The data items in the NEF_CHEMICAL_SHIFT category enumerate the list of chemical shifts.
Example 1
<mmcif_nef:nef_chemical_shiftCategory>
<mmcif_nef:nef_chemical_shift atom_name="QA" chain_code="A" residue_name="GLY" sequence_code="15">
<mmcif_nef:element xsi:nil="true" />
<mmcif_nef:isotope_number xsi:nil="true" />
<mmcif_nef:value>3.42</mmcif_nef:value>
<mmcif_nef:value_uncertainty>0.02</mmcif_nef:value_uncertainty>
</mmcif_nef:nef_chemical_shift>
<mmcif_nef:nef_chemical_shift atom_name="HG%" chain_code="A" residue_name="VAL" sequence_code="17">
<mmcif_nef:element xsi:nil="true" />
<mmcif_nef:isotope_number xsi:nil="true" />
<mmcif_nef:value>0.73</mmcif_nef:value>
<mmcif_nef:value_uncertainty>0.02</mmcif_nef:value_uncertainty>
</mmcif_nef:nef_chemical_shift>
<mmcif_nef:nef_chemical_shift atom_name="CG%" chain_code="A" residue_name="VAL" sequence_code="17">
<mmcif_nef:element xsi:nil="true" />
<mmcif_nef:isotope_number xsi:nil="true" />
<mmcif_nef:value>22.1</mmcif_nef:value>
<mmcif_nef:value_uncertainty>0.3</mmcif_nef:value_uncertainty>
</mmcif_nef:nef_chemical_shift>
<mmcif_nef:nef_chemical_shift atom_name="HB2" chain_code="A" residue_name="PHE" sequence_code="18">
<mmcif_nef:element xsi:nil="true" />
<mmcif_nef:isotope_number xsi:nil="true" />
<mmcif_nef:value>2.87</mmcif_nef:value>
<mmcif_nef:value_uncertainty>0.02</mmcif_nef:value_uncertainty>
</mmcif_nef:nef_chemical_shift>
<mmcif_nef:nef_chemical_shift atom_name="HB3" chain_code="A" residue_name="PHE" sequence_code="18">
<mmcif_nef:element xsi:nil="true" />
<mmcif_nef:isotope_number xsi:nil="true" />
<mmcif_nef:value>2.42</mmcif_nef:value>
<mmcif_nef:value_uncertainty>0.02</mmcif_nef:value_uncertainty>
</mmcif_nef:nef_chemical_shift>
<mmcif_nef:nef_chemical_shift atom_name="HBX" chain_code="A" residue_name="LEU" sequence_code="19">
<mmcif_nef:element xsi:nil="true" />
<mmcif_nef:isotope_number xsi:nil="true" />
<mmcif_nef:value>2.13</mmcif_nef:value>
<mmcif_nef:value_uncertainty>0.02</mmcif_nef:value_uncertainty>
</mmcif_nef:nef_chemical_shift>
<mmcif_nef:nef_chemical_shift atom_name="HBY" chain_code="A" residue_name="LEU" sequence_code="19">
<mmcif_nef:element xsi:nil="true" />
<mmcif_nef:isotope_number xsi:nil="true" />
<mmcif_nef:value>2.51</mmcif_nef:value>
<mmcif_nef:value_uncertainty>0.02</mmcif_nef:value_uncertainty>
</mmcif_nef:nef_chemical_shift>
<mmcif_nef:nef_chemical_shift atom_name="HDX%" chain_code="A" residue_name="LEU" sequence_code="19">
<mmcif_nef:element xsi:nil="true" />
<mmcif_nef:isotope_number xsi:nil="true" />
<mmcif_nef:value>0.87</mmcif_nef:value>
<mmcif_nef:value_uncertainty>0.02</mmcif_nef:value_uncertainty>
</mmcif_nef:nef_chemical_shift>
<mmcif_nef:nef_chemical_shift atom_name="HDY%" chain_code="A" residue_name="LEU" sequence_code="19">
<mmcif_nef:element xsi:nil="true" />
<mmcif_nef:isotope_number xsi:nil="true" />
<mmcif_nef:value>0.73</mmcif_nef:value>
<mmcif_nef:value_uncertainty>0.02</mmcif_nef:value_uncertainty>
</mmcif_nef:nef_chemical_shift>
<mmcif_nef:nef_chemical_shift atom_name="CDX" chain_code="A" residue_name="LEU" sequence_code="19">
<mmcif_nef:element xsi:nil="true" />
<mmcif_nef:isotope_number xsi:nil="true" />
<mmcif_nef:value>17.4</mmcif_nef:value>
<mmcif_nef:value_uncertainty>0.3</mmcif_nef:value_uncertainty>
</mmcif_nef:nef_chemical_shift>
<mmcif_nef:nef_chemical_shift atom_name="CDY" chain_code="A" residue_name="LEU" sequence_code="19">
<mmcif_nef:element xsi:nil="true" />
<mmcif_nef:isotope_number xsi:nil="true" />
<mmcif_nef:value>18.7</mmcif_nef:value>
<mmcif_nef:value_uncertainty>0.3</mmcif_nef:value_uncertainty>
</mmcif_nef:nef_chemical_shift>
<mmcif_nef:nef_chemical_shift atom_name="HA" chain_code="A" residue_name="ALA" sequence_code="21">
<mmcif_nef:element xsi:nil="true" />
<mmcif_nef:isotope_number xsi:nil="true" />
<mmcif_nef:value>4.17</mmcif_nef:value>
<mmcif_nef:value_uncertainty>0.02</mmcif_nef:value_uncertainty>
</mmcif_nef:nef_chemical_shift>
<mmcif_nef:nef_chemical_shift atom_name="H" chain_code="A" residue_name="ALA" sequence_code="21">
<mmcif_nef:element xsi:nil="true" />
<mmcif_nef:isotope_number xsi:nil="true" />
<mmcif_nef:value>8.33</mmcif_nef:value>
<mmcif_nef:value_uncertainty>0.02</mmcif_nef:value_uncertainty>
</mmcif_nef:nef_chemical_shift>
<mmcif_nef:nef_chemical_shift atom_name="HB%" chain_code="A" residue_name="ALA" sequence_code="21">
<mmcif_nef:element xsi:nil="true" />
<mmcif_nef:isotope_number xsi:nil="true" />
<mmcif_nef:value>1.34</mmcif_nef:value>
<mmcif_nef:value_uncertainty>0.02</mmcif_nef:value_uncertainty>
</mmcif_nef:nef_chemical_shift>
<mmcif_nef:nef_chemical_shift atom_name="HA" chain_code="A" residue_name="LYS" sequence_code="23">
<mmcif_nef:element xsi:nil="true" />
<mmcif_nef:isotope_number>2</mmcif_nef:isotope_number>
<mmcif_nef:value>4.27</mmcif_nef:value>
<mmcif_nef:value_uncertainty>0.02</mmcif_nef:value_uncertainty>
</mmcif_nef:nef_chemical_shift>
<mmcif_nef:nef_chemical_shift atom_name="H" chain_code="A" residue_name="LYS" sequence_code="23">
<mmcif_nef:element xsi:nil="true" />
<mmcif_nef:isotope_number xsi:nil="true" />
<mmcif_nef:value>8.45</mmcif_nef:value>
<mmcif_nef:value_uncertainty>0.04</mmcif_nef:value_uncertainty>
</mmcif_nef:nef_chemical_shift>
<mmcif_nef:nef_chemical_shift atom_name="CA" chain_code="A" residue_name="LYS" sequence_code="23">
<mmcif_nef:element xsi:nil="true" />
<mmcif_nef:isotope_number xsi:nil="true" />
<mmcif_nef:value>43.2</mmcif_nef:value>
<mmcif_nef:value_uncertainty>0.25</mmcif_nef:value_uncertainty>
</mmcif_nef:nef_chemical_shift>
<mmcif_nef:nef_chemical_shift atom_name="N" chain_code="A" residue_name="LYS" sequence_code="23">
<mmcif_nef:element xsi:nil="true" />
<mmcif_nef:isotope_number xsi:nil="true" />
<mmcif_nef:value>123.45</mmcif_nef:value>
<mmcif_nef:value_uncertainty>0.4</mmcif_nef:value_uncertainty>
</mmcif_nef:nef_chemical_shift>
<mmcif_nef:nef_chemical_shift atom_name="CD" chain_code="B" residue_name="CD" sequence_code="1">
<mmcif_nef:element>CD</mmcif_nef:element>
<mmcif_nef:isotope_number>113</mmcif_nef:isotope_number>
<mmcif_nef:value>-150.0</mmcif_nef:value>
<mmcif_nef:value_uncertainty>0</mmcif_nef:value_uncertainty>
</mmcif_nef:nef_chemical_shift>
<mmcif_nef:nef_chemical_shift atom_name="CA" chain_code="C" residue_name="CA" sequence_code="1">
<mmcif_nef:element>CA</mmcif_nef:element>
<mmcif_nef:isotope_number xsi:nil="true" />
<mmcif_nef:value>-1.0</mmcif_nef:value>
<mmcif_nef:value_uncertainty>0</mmcif_nef:value_uncertainty>
</mmcif_nef:nef_chemical_shift>
<mmcif_nef:nef_chemical_shift atom_name="CAi-1" chain_code="@1" residue_name="GLX?" sequence_code="SS@231">
<mmcif_nef:element xsi:nil="true" />
<mmcif_nef:isotope_number xsi:nil="true" />
<mmcif_nef:value>48.2</mmcif_nef:value>
<mmcif_nef:value_uncertainty xsi:nil="true" />
</mmcif_nef:nef_chemical_shift>
</mmcif_nef:nef_chemical_shiftCategory>
The chemical shift element code.
CA
The chemical shift isotope mass number.
2
The chemical shift value.
5.22
The uncertainty in the chemical shift value.
0.02
The author provided atom name.
HB1
C@75+0
The author provided identifier for a polymer chain or ligand instance.
B
The author provided residue name.
ALA
The author provided residue position in sequence.
20
33C
The data items in the NEF_CHEMICAL_SHIFT_LIST category provides additional details about the list of chemical shifts.
Example 1
<mmcif_nef:nef_chemical_shift_listCategory>
<mmcif_nef:nef_chemical_shift_list sf_framecode="nef_chemical_shift_list_bmrb21_str">
<mmcif_nef:sf_category>nef_chemical_shift_list</mmcif_nef:sf_category>
</mmcif_nef:nef_chemical_shift_list>
</mmcif_nef:nef_chemical_shift_listCategory>
An identifier for the saveframe category (type)
nef_chemical_shift_list
An identifier for the saveframe
nef_chemical_shift_list_bmrb21_str
The data items in the NEF_COVALENT_LINKS category provide the list of covalent linkages among the components of the molecular system.
Example 1
<mmcif_nef:nef_covalent_linksCategory>
<mmcif_nef:nef_covalent_links atom_name_1="SG" atom_name_2="SG" chain_code_1="B" chain_code_2="B" residue_name_1="CYS" residue_name_2="CYS" sequence_code_1="3" sequence_code_2="6"></mmcif_nef:nef_covalent_links>
<mmcif_nef:nef_covalent_links atom_name_1="OG1" atom_name_2="C" chain_code_1="B" chain_code_2="B" residue_name_1="THR" residue_name_2="GLN" sequence_code_1="5" sequence_code_2="9"></mmcif_nef:nef_covalent_links>
</mmcif_nef:nef_covalent_linksCategory>
The author provided name for the first partner atom.
SD
The author provided name for the second partner atom.
SD
The author provided name for the first polymer chain or ligand instance.
A
The author provided name for the second polymer chain or ligand instance.
B
The author provided name for the first partner residue.
CYS
The author provided name for the second partner residue.
CYS
The author provided position for the first residue in the sequence.
20
The author provided position for the second residue in the sequence.
127B
The data items in the NEF_DIHEDRAL_RESTRAINT category records the list of dihedral restraints.
Example 1
<mmcif_nef:nef_dihedral_restraintCategory>
<mmcif_nef:nef_dihedral_restraint index="1">
<mmcif_nef:atom_name_1>N</mmcif_nef:atom_name_1>
<mmcif_nef:atom_name_2>CA</mmcif_nef:atom_name_2>
<mmcif_nef:atom_name_3>C</mmcif_nef:atom_name_3>
<mmcif_nef:atom_name_4>N</mmcif_nef:atom_name_4>
<mmcif_nef:chain_code_1>A</mmcif_nef:chain_code_1>
<mmcif_nef:chain_code_2>A</mmcif_nef:chain_code_2>
<mmcif_nef:chain_code_3>A</mmcif_nef:chain_code_3>
<mmcif_nef:chain_code_4>A</mmcif_nef:chain_code_4>
<mmcif_nef:lower_limit>-60.0</mmcif_nef:lower_limit>
<mmcif_nef:lower_linear_limit xsi:nil="true" />
<mmcif_nef:name>PSI</mmcif_nef:name>
<mmcif_nef:residue_name_1>ALA</mmcif_nef:residue_name_1>
<mmcif_nef:residue_name_2>ALA</mmcif_nef:residue_name_2>
<mmcif_nef:residue_name_3>ALA</mmcif_nef:residue_name_3>
<mmcif_nef:residue_name_4>THR</mmcif_nef:residue_name_4>
<mmcif_nef:restraint_combination_id xsi:nil="true" />
<mmcif_nef:restraint_id>1</mmcif_nef:restraint_id>
<mmcif_nef:sequence_code_1>21</mmcif_nef:sequence_code_1>
<mmcif_nef:sequence_code_2>21</mmcif_nef:sequence_code_2>
<mmcif_nef:sequence_code_3>21</mmcif_nef:sequence_code_3>
<mmcif_nef:sequence_code_4>22</mmcif_nef:sequence_code_4>
<mmcif_nef:target_value>-50.0</mmcif_nef:target_value>
<mmcif_nef:target_value_uncertainty>5.0</mmcif_nef:target_value_uncertainty>
<mmcif_nef:upper_limit>-40.0</mmcif_nef:upper_limit>
<mmcif_nef:upper_linear_limit xsi:nil="true" />
<mmcif_nef:weight>1.00</mmcif_nef:weight>
</mmcif_nef:nef_dihedral_restraint>
<mmcif_nef:nef_dihedral_restraint index="2">
<mmcif_nef:atom_name_1>N</mmcif_nef:atom_name_1>
<mmcif_nef:atom_name_2>CA</mmcif_nef:atom_name_2>
<mmcif_nef:atom_name_3>C</mmcif_nef:atom_name_3>
<mmcif_nef:atom_name_4>N</mmcif_nef:atom_name_4>
<mmcif_nef:chain_code_1>A</mmcif_nef:chain_code_1>
<mmcif_nef:chain_code_2>A</mmcif_nef:chain_code_2>
<mmcif_nef:chain_code_3>A</mmcif_nef:chain_code_3>
<mmcif_nef:chain_code_4>A</mmcif_nef:chain_code_4>
<mmcif_nef:lower_limit>90.0</mmcif_nef:lower_limit>
<mmcif_nef:lower_linear_limit xsi:nil="true" />
<mmcif_nef:name>PSI</mmcif_nef:name>
<mmcif_nef:residue_name_1>ALA</mmcif_nef:residue_name_1>
<mmcif_nef:residue_name_2>ALA</mmcif_nef:residue_name_2>
<mmcif_nef:residue_name_3>ALA</mmcif_nef:residue_name_3>
<mmcif_nef:residue_name_4>THR</mmcif_nef:residue_name_4>
<mmcif_nef:restraint_combination_id xsi:nil="true" />
<mmcif_nef:restraint_id>1</mmcif_nef:restraint_id>
<mmcif_nef:sequence_code_1>21</mmcif_nef:sequence_code_1>
<mmcif_nef:sequence_code_2>21</mmcif_nef:sequence_code_2>
<mmcif_nef:sequence_code_3>21</mmcif_nef:sequence_code_3>
<mmcif_nef:sequence_code_4>22</mmcif_nef:sequence_code_4>
<mmcif_nef:target_value>105.0</mmcif_nef:target_value>
<mmcif_nef:target_value_uncertainty>5.0</mmcif_nef:target_value_uncertainty>
<mmcif_nef:upper_limit>120.0</mmcif_nef:upper_limit>
<mmcif_nef:upper_linear_limit xsi:nil="true" />
<mmcif_nef:weight>1.00</mmcif_nef:weight>
</mmcif_nef:nef_dihedral_restraint>
<mmcif_nef:nef_dihedral_restraint index="3">
<mmcif_nef:atom_name_1>C</mmcif_nef:atom_name_1>
<mmcif_nef:atom_name_2>N</mmcif_nef:atom_name_2>
<mmcif_nef:atom_name_3>CA</mmcif_nef:atom_name_3>
<mmcif_nef:atom_name_4>C</mmcif_nef:atom_name_4>
<mmcif_nef:chain_code_1>A</mmcif_nef:chain_code_1>
<mmcif_nef:chain_code_2>A</mmcif_nef:chain_code_2>
<mmcif_nef:chain_code_3>A</mmcif_nef:chain_code_3>
<mmcif_nef:chain_code_4>A</mmcif_nef:chain_code_4>
<mmcif_nef:lower_limit>-60.0</mmcif_nef:lower_limit>
<mmcif_nef:lower_linear_limit xsi:nil="true" />
<mmcif_nef:name>PHI</mmcif_nef:name>
<mmcif_nef:residue_name_1>ALA</mmcif_nef:residue_name_1>
<mmcif_nef:residue_name_2>THR</mmcif_nef:residue_name_2>
<mmcif_nef:residue_name_3>THR</mmcif_nef:residue_name_3>
<mmcif_nef:residue_name_4>THR</mmcif_nef:residue_name_4>
<mmcif_nef:restraint_combination_id xsi:nil="true" />
<mmcif_nef:restraint_id>2</mmcif_nef:restraint_id>
<mmcif_nef:sequence_code_1>12</mmcif_nef:sequence_code_1>
<mmcif_nef:sequence_code_2>22</mmcif_nef:sequence_code_2>
<mmcif_nef:sequence_code_3>22</mmcif_nef:sequence_code_3>
<mmcif_nef:sequence_code_4>22</mmcif_nef:sequence_code_4>
<mmcif_nef:target_value>-50.0</mmcif_nef:target_value>
<mmcif_nef:target_value_uncertainty>8.0</mmcif_nef:target_value_uncertainty>
<mmcif_nef:upper_limit>-40.0</mmcif_nef:upper_limit>
<mmcif_nef:upper_linear_limit xsi:nil="true" />
<mmcif_nef:weight>3.00</mmcif_nef:weight>
</mmcif_nef:nef_dihedral_restraint>
<mmcif_nef:nef_dihedral_restraint index="4">
<mmcif_nef:atom_name_1>C</mmcif_nef:atom_name_1>
<mmcif_nef:atom_name_2>N</mmcif_nef:atom_name_2>
<mmcif_nef:atom_name_3>CA</mmcif_nef:atom_name_3>
<mmcif_nef:atom_name_4>C</mmcif_nef:atom_name_4>
<mmcif_nef:chain_code_1>A</mmcif_nef:chain_code_1>
<mmcif_nef:chain_code_2>A</mmcif_nef:chain_code_2>
<mmcif_nef:chain_code_3>A</mmcif_nef:chain_code_3>
<mmcif_nef:chain_code_4>A</mmcif_nef:chain_code_4>
<mmcif_nef:lower_limit>-60.0</mmcif_nef:lower_limit>
<mmcif_nef:lower_linear_limit xsi:nil="true" />
<mmcif_nef:name>PHI</mmcif_nef:name>
<mmcif_nef:residue_name_1>LYS</mmcif_nef:residue_name_1>
<mmcif_nef:residue_name_2>ASP</mmcif_nef:residue_name_2>
<mmcif_nef:residue_name_3>ASP</mmcif_nef:residue_name_3>
<mmcif_nef:residue_name_4>ASP</mmcif_nef:residue_name_4>
<mmcif_nef:restraint_combination_id>1</mmcif_nef:restraint_combination_id>
<mmcif_nef:restraint_id>3</mmcif_nef:restraint_id>
<mmcif_nef:sequence_code_1>23</mmcif_nef:sequence_code_1>
<mmcif_nef:sequence_code_2>24</mmcif_nef:sequence_code_2>
<mmcif_nef:sequence_code_3>24</mmcif_nef:sequence_code_3>
<mmcif_nef:sequence_code_4>24</mmcif_nef:sequence_code_4>
<mmcif_nef:target_value>-50.0</mmcif_nef:target_value>
<mmcif_nef:target_value_uncertainty>5.0</mmcif_nef:target_value_uncertainty>
<mmcif_nef:upper_limit>-40.0</mmcif_nef:upper_limit>
<mmcif_nef:upper_linear_limit xsi:nil="true" />
<mmcif_nef:weight>1.00</mmcif_nef:weight>
</mmcif_nef:nef_dihedral_restraint>
<mmcif_nef:nef_dihedral_restraint index="5">
<mmcif_nef:atom_name_1>N</mmcif_nef:atom_name_1>
<mmcif_nef:atom_name_2>CA</mmcif_nef:atom_name_2>
<mmcif_nef:atom_name_3>C</mmcif_nef:atom_name_3>
<mmcif_nef:atom_name_4>N</mmcif_nef:atom_name_4>
<mmcif_nef:chain_code_1>A</mmcif_nef:chain_code_1>
<mmcif_nef:chain_code_2>A</mmcif_nef:chain_code_2>
<mmcif_nef:chain_code_3>A</mmcif_nef:chain_code_3>
<mmcif_nef:chain_code_4>A</mmcif_nef:chain_code_4>
<mmcif_nef:lower_limit>90.0</mmcif_nef:lower_limit>
<mmcif_nef:lower_linear_limit xsi:nil="true" />
<mmcif_nef:name>PSI</mmcif_nef:name>
<mmcif_nef:residue_name_1>ASP</mmcif_nef:residue_name_1>
<mmcif_nef:residue_name_2>ASP</mmcif_nef:residue_name_2>
<mmcif_nef:residue_name_3>ASP</mmcif_nef:residue_name_3>
<mmcif_nef:residue_name_4>HIS</mmcif_nef:residue_name_4>
<mmcif_nef:restraint_combination_id>1</mmcif_nef:restraint_combination_id>
<mmcif_nef:restraint_id>3</mmcif_nef:restraint_id>
<mmcif_nef:sequence_code_1>24</mmcif_nef:sequence_code_1>
<mmcif_nef:sequence_code_2>24</mmcif_nef:sequence_code_2>
<mmcif_nef:sequence_code_3>24</mmcif_nef:sequence_code_3>
<mmcif_nef:sequence_code_4>25</mmcif_nef:sequence_code_4>
<mmcif_nef:target_value>105.0</mmcif_nef:target_value>
<mmcif_nef:target_value_uncertainty>5.0</mmcif_nef:target_value_uncertainty>
<mmcif_nef:upper_limit>120.0</mmcif_nef:upper_limit>
<mmcif_nef:upper_linear_limit xsi:nil="true" />
<mmcif_nef:weight>1.00</mmcif_nef:weight>
</mmcif_nef:nef_dihedral_restraint>
<mmcif_nef:nef_dihedral_restraint index="6">
<mmcif_nef:atom_name_1>C</mmcif_nef:atom_name_1>
<mmcif_nef:atom_name_2>N</mmcif_nef:atom_name_2>
<mmcif_nef:atom_name_3>CA</mmcif_nef:atom_name_3>
<mmcif_nef:atom_name_4>C</mmcif_nef:atom_name_4>
<mmcif_nef:chain_code_1>A</mmcif_nef:chain_code_1>
<mmcif_nef:chain_code_2>A</mmcif_nef:chain_code_2>
<mmcif_nef:chain_code_3>A</mmcif_nef:chain_code_3>
<mmcif_nef:chain_code_4>A</mmcif_nef:chain_code_4>
<mmcif_nef:lower_limit>-60.0</mmcif_nef:lower_limit>
<mmcif_nef:lower_linear_limit xsi:nil="true" />
<mmcif_nef:name>PHI</mmcif_nef:name>
<mmcif_nef:residue_name_1>GLY</mmcif_nef:residue_name_1>
<mmcif_nef:residue_name_2>ASN</mmcif_nef:residue_name_2>
<mmcif_nef:residue_name_3>ASN</mmcif_nef:residue_name_3>
<mmcif_nef:residue_name_4>ASN</mmcif_nef:residue_name_4>
<mmcif_nef:restraint_combination_id>2</mmcif_nef:restraint_combination_id>
<mmcif_nef:restraint_id>4</mmcif_nef:restraint_id>
<mmcif_nef:sequence_code_1>15</mmcif_nef:sequence_code_1>
<mmcif_nef:sequence_code_2>16</mmcif_nef:sequence_code_2>
<mmcif_nef:sequence_code_3>16</mmcif_nef:sequence_code_3>
<mmcif_nef:sequence_code_4>16</mmcif_nef:sequence_code_4>
<mmcif_nef:target_value>-50.0</mmcif_nef:target_value>
<mmcif_nef:target_value_uncertainty>5.0</mmcif_nef:target_value_uncertainty>
<mmcif_nef:upper_limit>-40.0</mmcif_nef:upper_limit>
<mmcif_nef:upper_linear_limit xsi:nil="true" />
<mmcif_nef:weight>1.00</mmcif_nef:weight>
</mmcif_nef:nef_dihedral_restraint>
<mmcif_nef:nef_dihedral_restraint index="7">
<mmcif_nef:atom_name_1>N</mmcif_nef:atom_name_1>
<mmcif_nef:atom_name_2>CA</mmcif_nef:atom_name_2>
<mmcif_nef:atom_name_3>C</mmcif_nef:atom_name_3>
<mmcif_nef:atom_name_4>N</mmcif_nef:atom_name_4>
<mmcif_nef:chain_code_1>A</mmcif_nef:chain_code_1>
<mmcif_nef:chain_code_2>A</mmcif_nef:chain_code_2>
<mmcif_nef:chain_code_3>A</mmcif_nef:chain_code_3>
<mmcif_nef:chain_code_4>A</mmcif_nef:chain_code_4>
<mmcif_nef:lower_limit>90.0</mmcif_nef:lower_limit>
<mmcif_nef:lower_linear_limit xsi:nil="true" />
<mmcif_nef:name>PSI</mmcif_nef:name>
<mmcif_nef:residue_name_1>ASN</mmcif_nef:residue_name_1>
<mmcif_nef:residue_name_2>ASN</mmcif_nef:residue_name_2>
<mmcif_nef:residue_name_3>ASN</mmcif_nef:residue_name_3>
<mmcif_nef:residue_name_4>CYS</mmcif_nef:residue_name_4>
<mmcif_nef:restraint_combination_id>2</mmcif_nef:restraint_combination_id>
<mmcif_nef:restraint_id>4</mmcif_nef:restraint_id>
<mmcif_nef:sequence_code_1>16</mmcif_nef:sequence_code_1>
<mmcif_nef:sequence_code_2>16</mmcif_nef:sequence_code_2>
<mmcif_nef:sequence_code_3>16</mmcif_nef:sequence_code_3>
<mmcif_nef:sequence_code_4>17</mmcif_nef:sequence_code_4>
<mmcif_nef:target_value>105.0</mmcif_nef:target_value>
<mmcif_nef:target_value_uncertainty>5.0</mmcif_nef:target_value_uncertainty>
<mmcif_nef:upper_limit>120.0</mmcif_nef:upper_limit>
<mmcif_nef:upper_linear_limit xsi:nil="true" />
<mmcif_nef:weight>1.00</mmcif_nef:weight>
</mmcif_nef:nef_dihedral_restraint>
<mmcif_nef:nef_dihedral_restraint index="8">
<mmcif_nef:atom_name_1>C</mmcif_nef:atom_name_1>
<mmcif_nef:atom_name_2>N</mmcif_nef:atom_name_2>
<mmcif_nef:atom_name_3>CA</mmcif_nef:atom_name_3>
<mmcif_nef:atom_name_4>C</mmcif_nef:atom_name_4>
<mmcif_nef:chain_code_1>A</mmcif_nef:chain_code_1>
<mmcif_nef:chain_code_2>A</mmcif_nef:chain_code_2>
<mmcif_nef:chain_code_3>A</mmcif_nef:chain_code_3>
<mmcif_nef:chain_code_4>A</mmcif_nef:chain_code_4>
<mmcif_nef:lower_limit>-90.0</mmcif_nef:lower_limit>
<mmcif_nef:lower_linear_limit xsi:nil="true" />
<mmcif_nef:name>PHI</mmcif_nef:name>
<mmcif_nef:residue_name_1>GLY</mmcif_nef:residue_name_1>
<mmcif_nef:residue_name_2>ASN</mmcif_nef:residue_name_2>
<mmcif_nef:residue_name_3>ASN</mmcif_nef:residue_name_3>
<mmcif_nef:residue_name_4>ASN</mmcif_nef:residue_name_4>
<mmcif_nef:restraint_combination_id>3</mmcif_nef:restraint_combination_id>
<mmcif_nef:restraint_id>4</mmcif_nef:restraint_id>
<mmcif_nef:sequence_code_1>15</mmcif_nef:sequence_code_1>
<mmcif_nef:sequence_code_2>16</mmcif_nef:sequence_code_2>
<mmcif_nef:sequence_code_3>16</mmcif_nef:sequence_code_3>
<mmcif_nef:sequence_code_4>16</mmcif_nef:sequence_code_4>
<mmcif_nef:target_value>-80.0</mmcif_nef:target_value>
<mmcif_nef:target_value_uncertainty>5.0</mmcif_nef:target_value_uncertainty>
<mmcif_nef:upper_limit>-70.0</mmcif_nef:upper_limit>
<mmcif_nef:upper_linear_limit xsi:nil="true" />
<mmcif_nef:weight>1.00</mmcif_nef:weight>
</mmcif_nef:nef_dihedral_restraint>
<mmcif_nef:nef_dihedral_restraint index="9">
<mmcif_nef:atom_name_1>N</mmcif_nef:atom_name_1>
<mmcif_nef:atom_name_2>CA</mmcif_nef:atom_name_2>
<mmcif_nef:atom_name_3>C</mmcif_nef:atom_name_3>
<mmcif_nef:atom_name_4>N</mmcif_nef:atom_name_4>
<mmcif_nef:chain_code_1>A</mmcif_nef:chain_code_1>
<mmcif_nef:chain_code_2>A</mmcif_nef:chain_code_2>
<mmcif_nef:chain_code_3>A</mmcif_nef:chain_code_3>
<mmcif_nef:chain_code_4>A</mmcif_nef:chain_code_4>
<mmcif_nef:lower_limit>140.0</mmcif_nef:lower_limit>
<mmcif_nef:lower_linear_limit xsi:nil="true" />
<mmcif_nef:name>PSI</mmcif_nef:name>
<mmcif_nef:residue_name_1>ASN</mmcif_nef:residue_name_1>
<mmcif_nef:residue_name_2>ASN</mmcif_nef:residue_name_2>
<mmcif_nef:residue_name_3>ASN</mmcif_nef:residue_name_3>
<mmcif_nef:residue_name_4>CYS</mmcif_nef:residue_name_4>
<mmcif_nef:restraint_combination_id>3</mmcif_nef:restraint_combination_id>
<mmcif_nef:restraint_id>4</mmcif_nef:restraint_id>
<mmcif_nef:sequence_code_1>16</mmcif_nef:sequence_code_1>
<mmcif_nef:sequence_code_2>16</mmcif_nef:sequence_code_2>
<mmcif_nef:sequence_code_3>16</mmcif_nef:sequence_code_3>
<mmcif_nef:sequence_code_4>17</mmcif_nef:sequence_code_4>
<mmcif_nef:target_value>155.0</mmcif_nef:target_value>
<mmcif_nef:target_value_uncertainty>5.0</mmcif_nef:target_value_uncertainty>
<mmcif_nef:upper_limit>170.0</mmcif_nef:upper_limit>
<mmcif_nef:upper_linear_limit xsi:nil="true" />
<mmcif_nef:weight>1.00</mmcif_nef:weight>
</mmcif_nef:nef_dihedral_restraint>
</mmcif_nef:nef_dihedral_restraintCategory>
The author provided name for the first partner atom.
N
The author provided name for the first partner atom.
CA
The author provided name for the third partner atom.
C
The author provided name for the fourth partner atom.
N
The author provided name for the first partner chain or ligand instance.
B
The author provided name for the second partner chain or ligand instance.
B
The author provided name for the third partner chain or ligand instance.
B
The author provided name for the fourth partner chain or ligand instance.
B
The lower limit for the dihedral restraint value.
48.5
The lower limit for the linear dihedral restraint value.
43.5
The author provided name for the dihedral restraint.
PHI
CHI1
The author provided name for the first partner residue.
ALA
The author provided name for the second partner residue.
ALA
The author provided name for the third partner residue.
ALA
The author provided name for the fourth partner residue.
TRP
An identifier for a restraint item combination within a dihedral restraint.
Restraint items with the same restraint_combination_id must be part of the same restraint.
When calculating a restraint they are AND-ed together, while contributions with different
restraint_combination_id (or none) are ORed.
1
The unique identifier for the dihedral restraint.
1
The author provided position for the first partner residue.
20
The author provided position for the second partner residue.
20
The author provided position for the third partner residue.
20
The author provided position for the fourth partner residue.
21
The target value for this dihedral restraint.
53.5
The uncertainty in the target value for this dihedral restraint.
4.5
The upper limit for the dihedral restraint value.
58.5
The upper limit for the linear dihedral restraint value.
63.5
The weighting value applied to this dihedral restraint.
1.0
Line number for the restraint loop - not preserved when data are read.
1
The data items in the NEF_DIHEDRAL_RESTRAINT_LIST category provide additional details about the dihedral restraint list.
Example 1
<mmcif_nef:nef_dihedral_restraint_listCategory>
<mmcif_nef:nef_dihedral_restraint_list sf_framecode="dihedral_constraint_list">
<mmcif_nef:potential_type>undefined</mmcif_nef:potential_type>
<mmcif_nef:sf_category>nef_dihedral_restraint_list</mmcif_nef:sf_category>
</mmcif_nef:nef_dihedral_restraint_list>
</mmcif_nef:nef_dihedral_restraint_listCategory>
The potential type used to model the dihedral restraints.
parabolic
The source of the restraints (e.g. 'chemical_shift', 'jcoupling', ...)
chemical_shift
An identifier for the saveframe category (type)
nef_dihedral_restraint_list
An identifier for the saveframe
nef_dihedral_restraint_list_L2
The data items in the NEF_DISTANCE_RESTRAINT category enumerates the list of distance restraint contributions.
Example 1
<mmcif_nef:nef_distance_restraintCategory>
<mmcif_nef:nef_distance_restraint index="1">
<mmcif_nef:atom_name_1>HB%</mmcif_nef:atom_name_1>
<mmcif_nef:atom_name_2>H</mmcif_nef:atom_name_2>
<mmcif_nef:chain_code_1>A</mmcif_nef:chain_code_1>
<mmcif_nef:chain_code_2>A</mmcif_nef:chain_code_2>
<mmcif_nef:lower_limit>2.5</mmcif_nef:lower_limit>
<mmcif_nef:lower_linear_limit>2.0</mmcif_nef:lower_linear_limit>
<mmcif_nef:residue_name_1>ALA</mmcif_nef:residue_name_1>
<mmcif_nef:residue_name_2>VAL</mmcif_nef:residue_name_2>
<mmcif_nef:restraint_combination_id xsi:nil="true" />
<mmcif_nef:restraint_id>1</mmcif_nef:restraint_id>
<mmcif_nef:sequence_code_1>21</mmcif_nef:sequence_code_1>
<mmcif_nef:sequence_code_2>17</mmcif_nef:sequence_code_2>
<mmcif_nef:target_value>3.7</mmcif_nef:target_value>
<mmcif_nef:target_value_uncertainty>0.4</mmcif_nef:target_value_uncertainty>
<mmcif_nef:upper_limit>4.2</mmcif_nef:upper_limit>
<mmcif_nef:upper_linear_limit>4.7</mmcif_nef:upper_linear_limit>
<mmcif_nef:weight>1.00</mmcif_nef:weight>
</mmcif_nef:nef_distance_restraint>
<mmcif_nef:nef_distance_restraint index="2">
<mmcif_nef:atom_name_1>HB%</mmcif_nef:atom_name_1>
<mmcif_nef:atom_name_2>H</mmcif_nef:atom_name_2>
<mmcif_nef:chain_code_1>A</mmcif_nef:chain_code_1>
<mmcif_nef:chain_code_2>A</mmcif_nef:chain_code_2>
<mmcif_nef:lower_limit>2.5</mmcif_nef:lower_limit>
<mmcif_nef:lower_linear_limit>2.0</mmcif_nef:lower_linear_limit>
<mmcif_nef:residue_name_1>ALA</mmcif_nef:residue_name_1>
<mmcif_nef:residue_name_2>LEU</mmcif_nef:residue_name_2>
<mmcif_nef:restraint_combination_id xsi:nil="true" />
<mmcif_nef:restraint_id>1</mmcif_nef:restraint_id>
<mmcif_nef:sequence_code_1>21</mmcif_nef:sequence_code_1>
<mmcif_nef:sequence_code_2>18</mmcif_nef:sequence_code_2>
<mmcif_nef:target_value>3.7</mmcif_nef:target_value>
<mmcif_nef:target_value_uncertainty>0.4</mmcif_nef:target_value_uncertainty>
<mmcif_nef:upper_limit>4.2</mmcif_nef:upper_limit>
<mmcif_nef:upper_linear_limit>4.7</mmcif_nef:upper_linear_limit>
<mmcif_nef:weight>1.00</mmcif_nef:weight>
</mmcif_nef:nef_distance_restraint>
<mmcif_nef:nef_distance_restraint index="3">
<mmcif_nef:atom_name_1>HG2%</mmcif_nef:atom_name_1>
<mmcif_nef:atom_name_2>H</mmcif_nef:atom_name_2>
<mmcif_nef:chain_code_1>A</mmcif_nef:chain_code_1>
<mmcif_nef:chain_code_2>A</mmcif_nef:chain_code_2>
<mmcif_nef:lower_limit>2.5</mmcif_nef:lower_limit>
<mmcif_nef:lower_linear_limit>2.0</mmcif_nef:lower_linear_limit>
<mmcif_nef:residue_name_1>THR</mmcif_nef:residue_name_1>
<mmcif_nef:residue_name_2>VAL</mmcif_nef:residue_name_2>
<mmcif_nef:restraint_combination_id xsi:nil="true" />
<mmcif_nef:restraint_id>1</mmcif_nef:restraint_id>
<mmcif_nef:sequence_code_1>22</mmcif_nef:sequence_code_1>
<mmcif_nef:sequence_code_2>17</mmcif_nef:sequence_code_2>
<mmcif_nef:target_value>3.7</mmcif_nef:target_value>
<mmcif_nef:target_value_uncertainty>0.4</mmcif_nef:target_value_uncertainty>
<mmcif_nef:upper_limit>4.2</mmcif_nef:upper_limit>
<mmcif_nef:upper_linear_limit>4.7</mmcif_nef:upper_linear_limit>
<mmcif_nef:weight>1.00</mmcif_nef:weight>
</mmcif_nef:nef_distance_restraint>
<mmcif_nef:nef_distance_restraint index="4">
<mmcif_nef:atom_name_1>HG2%</mmcif_nef:atom_name_1>
<mmcif_nef:atom_name_2>H</mmcif_nef:atom_name_2>
<mmcif_nef:chain_code_1>A</mmcif_nef:chain_code_1>
<mmcif_nef:chain_code_2>A</mmcif_nef:chain_code_2>
<mmcif_nef:lower_limit>2.5</mmcif_nef:lower_limit>
<mmcif_nef:lower_linear_limit>2.0</mmcif_nef:lower_linear_limit>
<mmcif_nef:residue_name_1>THR</mmcif_nef:residue_name_1>
<mmcif_nef:residue_name_2>LEU</mmcif_nef:residue_name_2>
<mmcif_nef:restraint_combination_id xsi:nil="true" />
<mmcif_nef:restraint_id>1</mmcif_nef:restraint_id>
<mmcif_nef:sequence_code_1>22</mmcif_nef:sequence_code_1>
<mmcif_nef:sequence_code_2>18</mmcif_nef:sequence_code_2>
<mmcif_nef:target_value>3.7</mmcif_nef:target_value>
<mmcif_nef:target_value_uncertainty>0.4</mmcif_nef:target_value_uncertainty>
<mmcif_nef:upper_limit>4.2</mmcif_nef:upper_limit>
<mmcif_nef:upper_linear_limit>4.7</mmcif_nef:upper_linear_limit>
<mmcif_nef:weight>1.00</mmcif_nef:weight>
</mmcif_nef:nef_distance_restraint>
<mmcif_nef:nef_distance_restraint index="5">
<mmcif_nef:atom_name_1>HB2</mmcif_nef:atom_name_1>
<mmcif_nef:atom_name_2>HBX</mmcif_nef:atom_name_2>
<mmcif_nef:chain_code_1>A</mmcif_nef:chain_code_1>
<mmcif_nef:chain_code_2>A</mmcif_nef:chain_code_2>
<mmcif_nef:lower_limit>2.0</mmcif_nef:lower_limit>
<mmcif_nef:lower_linear_limit>1.5</mmcif_nef:lower_linear_limit>
<mmcif_nef:residue_name_1>PHE</mmcif_nef:residue_name_1>
<mmcif_nef:residue_name_2>ASP</mmcif_nef:residue_name_2>
<mmcif_nef:restraint_combination_id xsi:nil="true" />
<mmcif_nef:restraint_id>5</mmcif_nef:restraint_id>
<mmcif_nef:sequence_code_1>18</mmcif_nef:sequence_code_1>
<mmcif_nef:sequence_code_2>24</mmcif_nef:sequence_code_2>
<mmcif_nef:target_value>2.8</mmcif_nef:target_value>
<mmcif_nef:target_value_uncertainty>0.4</mmcif_nef:target_value_uncertainty>
<mmcif_nef:upper_limit>3.2</mmcif_nef:upper_limit>
<mmcif_nef:upper_linear_limit>3.7</mmcif_nef:upper_linear_limit>
<mmcif_nef:weight>1.00</mmcif_nef:weight>
</mmcif_nef:nef_distance_restraint>
<mmcif_nef:nef_distance_restraint index="6">
<mmcif_nef:atom_name_1>HB2</mmcif_nef:atom_name_1>
<mmcif_nef:atom_name_2>HBY</mmcif_nef:atom_name_2>
<mmcif_nef:chain_code_1>A</mmcif_nef:chain_code_1>
<mmcif_nef:chain_code_2>A</mmcif_nef:chain_code_2>
<mmcif_nef:lower_limit>4.1</mmcif_nef:lower_limit>
<mmcif_nef:lower_linear_limit>3.6</mmcif_nef:lower_linear_limit>
<mmcif_nef:residue_name_1>PHE</mmcif_nef:residue_name_1>
<mmcif_nef:residue_name_2>ASP</mmcif_nef:residue_name_2>
<mmcif_nef:restraint_combination_id xsi:nil="true" />
<mmcif_nef:restraint_id>8</mmcif_nef:restraint_id>
<mmcif_nef:sequence_code_1>18</mmcif_nef:sequence_code_1>
<mmcif_nef:sequence_code_2>24</mmcif_nef:sequence_code_2>
<mmcif_nef:target_value>4.4</mmcif_nef:target_value>
<mmcif_nef:target_value_uncertainty>0.4</mmcif_nef:target_value_uncertainty>
<mmcif_nef:upper_limit>5.2</mmcif_nef:upper_limit>
<mmcif_nef:upper_linear_limit>5.7</mmcif_nef:upper_linear_limit>
<mmcif_nef:weight>1.00</mmcif_nef:weight>
</mmcif_nef:nef_distance_restraint>
<mmcif_nef:nef_distance_restraint index="6">
<mmcif_nef:atom_name_1>HB2</mmcif_nef:atom_name_1>
<mmcif_nef:atom_name_2>HBY</mmcif_nef:atom_name_2>
<mmcif_nef:chain_code_1>E</mmcif_nef:chain_code_1>
<mmcif_nef:chain_code_2>A</mmcif_nef:chain_code_2>
<mmcif_nef:lower_limit>4.1</mmcif_nef:lower_limit>
<mmcif_nef:lower_linear_limit>3.6</mmcif_nef:lower_linear_limit>
<mmcif_nef:residue_name_1>SER</mmcif_nef:residue_name_1>
<mmcif_nef:residue_name_2>ASP</mmcif_nef:residue_name_2>
<mmcif_nef:restraint_combination_id xsi:nil="true" />
<mmcif_nef:restraint_id>8</mmcif_nef:restraint_id>
<mmcif_nef:sequence_code_1>6B</mmcif_nef:sequence_code_1>
<mmcif_nef:sequence_code_2>24</mmcif_nef:sequence_code_2>
<mmcif_nef:target_value>4.4</mmcif_nef:target_value>
<mmcif_nef:target_value_uncertainty>0.4</mmcif_nef:target_value_uncertainty>
<mmcif_nef:upper_limit>5.2</mmcif_nef:upper_limit>
<mmcif_nef:upper_linear_limit>5.7</mmcif_nef:upper_linear_limit>
<mmcif_nef:weight>1.00</mmcif_nef:weight>
</mmcif_nef:nef_distance_restraint>
</mmcif_nef:nef_distance_restraintCategory>
The author provided name for the first partner atom.
HB1
The author provided name for the second partner atom.
HGX%
The author provided name for the first partner chain or ligand instance.
B
The author provided name for the second partner chain or ligand instance.
D
The lower limit for the distance restraint value.
2.5
The lower limit for the linear distance restraint value.
2.0
The author provided name for the first partner residue.
ALA
The author provided name for the second partner residue.
VAL
An identifier for a restraint item combination within a distance restraint.
Restraint items with the same restraint_combination_id must be part of the same restraint.
When calculating a restraint they are AND-ed together, while contributions with different
restraint_combination_id (or none) are ORed.
1
An identifier used for this distance restraint.
1
The author provided position for the first partner residue
20
The author provided position for the second partner residue
17B
The target value for the distance restraint value.
3.7
The uncertainty in the target value for the distance restraint value.
0.4
The upper limit for the distance restraint value.
4.2
The upper limit for the linear distance restraint value.
4.7
The weighting value applied to the distance restraint value.
1.00
Line number for the restraint loop - not preserved when data are read.
1
The data items in the NEF_DISTANCE_RESTRAINT_LIST category provides additional details about the list of distance of restraints.
Example 1
<mmcif_nef:nef_dihedral_restraint_listCategory>
<mmcif_nef:nef_dihedral_restraint_list sf_framecode="nef_distance_restraint_list_ambig_2">
<mmcif_nef:potential_type>square-well-parabolic-linear</mmcif_nef:potential_type>
<mmcif_nef:sf_category>nef_distance_restraint_list</mmcif_nef:sf_category>
</mmcif_nef:nef_dihedral_restraint_list>
</mmcif_nef:nef_dihedral_restraint_listCategory>
The potential type used to model the distance restraints.
undefined
The source of the restraints (e.g. 'noe', 'hbond', 'mutation', 'shift_perturbation', ...)
noe
An identifier for the saveframe category (type)
1
An identifier for the saveframe
1
The data items in the NEF_MOLECULAR_SYSTEM category provides details describing the molecular system.
Example 1
<mmcif_nef:nef_molecular_systemCategory>
<mmcif_nef:nef_molecular_system sf_framecode="nef_molecular_system">
<mmcif_nef:sf_category>nef_molecular_system</mmcif_nef:sf_category>
</mmcif_nef:nef_molecular_system>
</mmcif_nef:nef_molecular_systemCategory>
An identifier for the saveframe category (type)
nef_molecular_system
An identifier for the saveframe
nef_molecular_system
The data items in the NEF_NMR_META_DATA category records the format version and creator program details.
Example 1
<mmcif_nef:nef_nmr_meta_dataCategory>
<mmcif_nef:nef_nmr_meta_data sf_framecode="nef_nmr_meta_data">
<mmcif_nef:coordinate_file_name>structures/ensemble5.cif</mmcif_nef:coordinate_file_name>
<mmcif_nef:creation_date>2014-10-10T12:17:50.122945</mmcif_nef:creation_date>
<mmcif_nef:format_name>nmr_exchange_format</mmcif_nef:format_name>
<mmcif_nef:format_version>0.7</mmcif_nef:format_version>
<mmcif_nef:program_name>CCPN</mmcif_nef:program_name>
<mmcif_nef:program_version>2.4.1</mmcif_nef:program_version>
<mmcif_nef:sf_category>nef_nmr_meta_data</mmcif_nef:sf_category>
<mmcif_nef:uuid>CYANA-2013-02-29T13:12:04.521773-1172436</mmcif_nef:uuid>
</mmcif_nef:nef_nmr_meta_data>
</mmcif_nef:nef_nmr_meta_dataCategory>
The coordinate data file name associated with this restraint data set.
structures/CAM5_run2.cif
The creation date for this data set.
2013-02-29T13:12:03.521773
The format identifier for this data set.
Nmr_Exchange_Format
The format version for this data set.
0.8
The creator program name for this data file.
CcpNmr Analysis
The creator program version for this data file.
3.1
An identifier for the saveframe category (type)
nef_nmr_meta_data
The universal identifier for this data sert.
CYANA-2013-02-29T13:12:04.521773-1172436
An identifier for the saveframe.
nef_nmr_meta_data
The data items in the NEF_NMR_SPECTRUM category describe the details of spectrum including the associated shift list, dimensionality, and experiment type.
Example 1
<mmcif_nef:nef_nmr_spectrumCategory>
<mmcif_nef:nef_nmr_spectrum sf_framecode="nef_nmr_spectrum_alinoe_raw">
<mmcif_nef:chemical_shift_list>nef_chemical_shift_list_1</mmcif_nef:chemical_shift_list>
<mmcif_nef:experiment_classification>H_H[C].through-space</mmcif_nef:experiment_classification>
<mmcif_nef:experiment_type>13C NOESY-HSQC</mmcif_nef:experiment_type>
<mmcif_nef:num_dimensions>3</mmcif_nef:num_dimensions>
<mmcif_nef:sf_category>nef_nmr_spectrum</mmcif_nef:sf_category>
</mmcif_nef:nef_nmr_spectrum>
</mmcif_nef:nef_nmr_spectrumCategory>
An identifier for the chemical shift list that specificaly matches this spectrum
nef_chemical_shift_list_1
The NMR experiment classification string, in CCPN nomenclature, related to this data set.
H_H[C].through-space
The NMR experiment type related to this data set.
13C-NOESY-HSQC
The dimensionality of the NMR experiment related to this data set.
3
An identifier for the saveframe category (type)
nef_nmr_spectrum
An identifier for the saveframe
nef_nmr_spectrum_alinoe_raw
The data items in the NEF_PEAK category enumerates the list of spectrum peaks and associated assignments.
Example 1
<mmcif_nef:nef_peakCategory>
<mmcif_nef:nef_peak index="1">
<mmcif_nef:atom_name_1>HBY</mmcif_nef:atom_name_1>
<mmcif_nef:atom_name_2>N</mmcif_nef:atom_name_2>
<mmcif_nef:atom_name_3>H</mmcif_nef:atom_name_3>
<mmcif_nef:chain_code_1>A</mmcif_nef:chain_code_1>
<mmcif_nef:chain_code_2>A</mmcif_nef:chain_code_2>
<mmcif_nef:chain_code_3>A</mmcif_nef:chain_code_3>
<mmcif_nef:height>33000000.</mmcif_nef:height>
<mmcif_nef:height_uncertainty>1100000.</mmcif_nef:height_uncertainty>
<mmcif_nef:peak_id>1</mmcif_nef:peak_id>
<mmcif_nef:position_1>3.2</mmcif_nef:position_1>
<mmcif_nef:position_2>119.5</mmcif_nef:position_2>
<mmcif_nef:position_3>8.3</mmcif_nef:position_3>
<mmcif_nef:position_uncertainty_1>0.05</mmcif_nef:position_uncertainty_1>
<mmcif_nef:position_uncertainty_2>0.5</mmcif_nef:position_uncertainty_2>
<mmcif_nef:position_uncertainty_3>0.03</mmcif_nef:position_uncertainty_3>
<mmcif_nef:residue_name_1>LEU</mmcif_nef:residue_name_1>
<mmcif_nef:residue_name_2>GLN</mmcif_nef:residue_name_2>
<mmcif_nef:residue_name_3>GLN</mmcif_nef:residue_name_3>
<mmcif_nef:sequence_code_1>19</mmcif_nef:sequence_code_1>
<mmcif_nef:sequence_code_2>17</mmcif_nef:sequence_code_2>
<mmcif_nef:sequence_code_3>17</mmcif_nef:sequence_code_3>
<mmcif_nef:volume>73000000.</mmcif_nef:volume>
<mmcif_nef:volume_uncertainty>5100000.</mmcif_nef:volume_uncertainty>
</mmcif_nef:nef_peak>
<mmcif_nef:nef_peak index="2">
<mmcif_nef:atom_name_1>HBX</mmcif_nef:atom_name_1>
<mmcif_nef:atom_name_2>N</mmcif_nef:atom_name_2>
<mmcif_nef:atom_name_3>H</mmcif_nef:atom_name_3>
<mmcif_nef:chain_code_1>A</mmcif_nef:chain_code_1>
<mmcif_nef:chain_code_2>A</mmcif_nef:chain_code_2>
<mmcif_nef:chain_code_3>A</mmcif_nef:chain_code_3>
<mmcif_nef:height>33000000.</mmcif_nef:height>
<mmcif_nef:height_uncertainty>1100000.</mmcif_nef:height_uncertainty>
<mmcif_nef:peak_id>1</mmcif_nef:peak_id>
<mmcif_nef:position_1>3.2</mmcif_nef:position_1>
<mmcif_nef:position_2>119.5</mmcif_nef:position_2>
<mmcif_nef:position_3>8.3</mmcif_nef:position_3>
<mmcif_nef:position_uncertainty_1>0.05</mmcif_nef:position_uncertainty_1>
<mmcif_nef:position_uncertainty_2>0.5</mmcif_nef:position_uncertainty_2>
<mmcif_nef:position_uncertainty_3>0.03</mmcif_nef:position_uncertainty_3>
<mmcif_nef:residue_name_1>CYS</mmcif_nef:residue_name_1>
<mmcif_nef:residue_name_2>GLN</mmcif_nef:residue_name_2>
<mmcif_nef:residue_name_3>GLN</mmcif_nef:residue_name_3>
<mmcif_nef:sequence_code_1>20</mmcif_nef:sequence_code_1>
<mmcif_nef:sequence_code_2>17</mmcif_nef:sequence_code_2>
<mmcif_nef:sequence_code_3>17</mmcif_nef:sequence_code_3>
<mmcif_nef:volume>73000000.</mmcif_nef:volume>
<mmcif_nef:volume_uncertainty>5100000.</mmcif_nef:volume_uncertainty>
</mmcif_nef:nef_peak>
<mmcif_nef:nef_peak index="3">
<mmcif_nef:atom_name_1>HBY</mmcif_nef:atom_name_1>
<mmcif_nef:atom_name_2>N</mmcif_nef:atom_name_2>
<mmcif_nef:atom_name_3>H</mmcif_nef:atom_name_3>
<mmcif_nef:chain_code_1>A</mmcif_nef:chain_code_1>
<mmcif_nef:chain_code_2>A</mmcif_nef:chain_code_2>
<mmcif_nef:chain_code_3>A</mmcif_nef:chain_code_3>
<mmcif_nef:height>33000000.</mmcif_nef:height>
<mmcif_nef:height_uncertainty>1100000.</mmcif_nef:height_uncertainty>
<mmcif_nef:peak_id>1</mmcif_nef:peak_id>
<mmcif_nef:position_1>3.2</mmcif_nef:position_1>
<mmcif_nef:position_2>119.5</mmcif_nef:position_2>
<mmcif_nef:position_3>8.3</mmcif_nef:position_3>
<mmcif_nef:position_uncertainty_1>0.05</mmcif_nef:position_uncertainty_1>
<mmcif_nef:position_uncertainty_2>0.5</mmcif_nef:position_uncertainty_2>
<mmcif_nef:position_uncertainty_3>0.03</mmcif_nef:position_uncertainty_3>
<mmcif_nef:residue_name_1>LEU</mmcif_nef:residue_name_1>
<mmcif_nef:residue_name_2>TYR</mmcif_nef:residue_name_2>
<mmcif_nef:residue_name_3>TYR</mmcif_nef:residue_name_3>
<mmcif_nef:sequence_code_1>19</mmcif_nef:sequence_code_1>
<mmcif_nef:sequence_code_2>19</mmcif_nef:sequence_code_2>
<mmcif_nef:sequence_code_3>19</mmcif_nef:sequence_code_3>
<mmcif_nef:volume>73000000.</mmcif_nef:volume>
<mmcif_nef:volume_uncertainty>5100000.</mmcif_nef:volume_uncertainty>
</mmcif_nef:nef_peak>
<mmcif_nef:nef_peak index="4">
<mmcif_nef:atom_name_1>HBX</mmcif_nef:atom_name_1>
<mmcif_nef:atom_name_2>N</mmcif_nef:atom_name_2>
<mmcif_nef:atom_name_3>H</mmcif_nef:atom_name_3>
<mmcif_nef:chain_code_1>A</mmcif_nef:chain_code_1>
<mmcif_nef:chain_code_2>A</mmcif_nef:chain_code_2>
<mmcif_nef:chain_code_3>A</mmcif_nef:chain_code_3>
<mmcif_nef:height>33000000.</mmcif_nef:height>
<mmcif_nef:height_uncertainty>1100000.</mmcif_nef:height_uncertainty>
<mmcif_nef:peak_id>1</mmcif_nef:peak_id>
<mmcif_nef:position_1>3.2</mmcif_nef:position_1>
<mmcif_nef:position_2>119.5</mmcif_nef:position_2>
<mmcif_nef:position_3>8.3</mmcif_nef:position_3>
<mmcif_nef:position_uncertainty_1>0.05</mmcif_nef:position_uncertainty_1>
<mmcif_nef:position_uncertainty_2>0.5</mmcif_nef:position_uncertainty_2>
<mmcif_nef:position_uncertainty_3>0.03</mmcif_nef:position_uncertainty_3>
<mmcif_nef:residue_name_1>CYS</mmcif_nef:residue_name_1>
<mmcif_nef:residue_name_2>TYR</mmcif_nef:residue_name_2>
<mmcif_nef:residue_name_3>TYR</mmcif_nef:residue_name_3>
<mmcif_nef:sequence_code_1>20</mmcif_nef:sequence_code_1>
<mmcif_nef:sequence_code_2>19</mmcif_nef:sequence_code_2>
<mmcif_nef:sequence_code_3>19</mmcif_nef:sequence_code_3>
<mmcif_nef:volume>73000000.</mmcif_nef:volume>
<mmcif_nef:volume_uncertainty>5100000.</mmcif_nef:volume_uncertainty>
</mmcif_nef:nef_peak>
<mmcif_nef:nef_peak index="5">
<mmcif_nef:atom_name_1>HB3</mmcif_nef:atom_name_1>
<mmcif_nef:atom_name_2>N</mmcif_nef:atom_name_2>
<mmcif_nef:atom_name_3>H</mmcif_nef:atom_name_3>
<mmcif_nef:chain_code_1>A</mmcif_nef:chain_code_1>
<mmcif_nef:chain_code_2>A</mmcif_nef:chain_code_2>
<mmcif_nef:chain_code_3>A</mmcif_nef:chain_code_3>
<mmcif_nef:height>33000000.</mmcif_nef:height>
<mmcif_nef:height_uncertainty>1100000.</mmcif_nef:height_uncertainty>
<mmcif_nef:peak_id>1</mmcif_nef:peak_id>
<mmcif_nef:position_1>3.2</mmcif_nef:position_1>
<mmcif_nef:position_2>119.5</mmcif_nef:position_2>
<mmcif_nef:position_3>8.3</mmcif_nef:position_3>
<mmcif_nef:position_uncertainty_1>0.05</mmcif_nef:position_uncertainty_1>
<mmcif_nef:position_uncertainty_2>0.5</mmcif_nef:position_uncertainty_2>
<mmcif_nef:position_uncertainty_3>0.03</mmcif_nef:position_uncertainty_3>
<mmcif_nef:residue_name_1>TRP</mmcif_nef:residue_name_1>
<mmcif_nef:residue_name_2>PHE</mmcif_nef:residue_name_2>
<mmcif_nef:residue_name_3>PHE</mmcif_nef:residue_name_3>
<mmcif_nef:sequence_code_1>14</mmcif_nef:sequence_code_1>
<mmcif_nef:sequence_code_2>18</mmcif_nef:sequence_code_2>
<mmcif_nef:sequence_code_3>18</mmcif_nef:sequence_code_3>
<mmcif_nef:volume>73000000.</mmcif_nef:volume>
<mmcif_nef:volume_uncertainty>5100000.</mmcif_nef:volume_uncertainty>
</mmcif_nef:nef_peak>
<mmcif_nef:nef_peak index="6">
<mmcif_nef:atom_name_1 xsi:nil="true" />
<mmcif_nef:atom_name_2>N</mmcif_nef:atom_name_2>
<mmcif_nef:atom_name_3>H</mmcif_nef:atom_name_3>
<mmcif_nef:chain_code_1 xsi:nil="true" />
<mmcif_nef:chain_code_2>A</mmcif_nef:chain_code_2>
<mmcif_nef:chain_code_3>A</mmcif_nef:chain_code_3>
<mmcif_nef:height>34000000.</mmcif_nef:height>
<mmcif_nef:height_uncertainty>5300000.</mmcif_nef:height_uncertainty>
<mmcif_nef:peak_id>3</mmcif_nef:peak_id>
<mmcif_nef:position_1>4.4</mmcif_nef:position_1>
<mmcif_nef:position_2>106.5</mmcif_nef:position_2>
<mmcif_nef:position_3>7.8</mmcif_nef:position_3>
<mmcif_nef:position_uncertainty_1>0.05</mmcif_nef:position_uncertainty_1>
<mmcif_nef:position_uncertainty_2>0.5</mmcif_nef:position_uncertainty_2>
<mmcif_nef:position_uncertainty_3>0.03</mmcif_nef:position_uncertainty_3>
<mmcif_nef:residue_name_1 xsi:nil="true" />
<mmcif_nef:residue_name_2>GLY</mmcif_nef:residue_name_2>
<mmcif_nef:residue_name_3>GLY</mmcif_nef:residue_name_3>
<mmcif_nef:sequence_code_1 xsi:nil="true" />
<mmcif_nef:sequence_code_2>15</mmcif_nef:sequence_code_2>
<mmcif_nef:sequence_code_3>15</mmcif_nef:sequence_code_3>
<mmcif_nef:volume>54000000.</mmcif_nef:volume>
<mmcif_nef:volume_uncertainty>7300000.</mmcif_nef:volume_uncertainty>
</mmcif_nef:nef_peak>
<mmcif_nef:nef_peak index="7">
<mmcif_nef:atom_name_1>HB3</mmcif_nef:atom_name_1>
<mmcif_nef:atom_name_2>NE1</mmcif_nef:atom_name_2>
<mmcif_nef:atom_name_3>HE1</mmcif_nef:atom_name_3>
<mmcif_nef:chain_code_1>A</mmcif_nef:chain_code_1>
<mmcif_nef:chain_code_2>A</mmcif_nef:chain_code_2>
<mmcif_nef:chain_code_3>A</mmcif_nef:chain_code_3>
<mmcif_nef:height>48000000.</mmcif_nef:height>
<mmcif_nef:height_uncertainty>3300000.</mmcif_nef:height_uncertainty>
<mmcif_nef:peak_id>4</mmcif_nef:peak_id>
<mmcif_nef:position_1>3.2</mmcif_nef:position_1>
<mmcif_nef:position_2>135.6</mmcif_nef:position_2>
<mmcif_nef:position_3>9.9</mmcif_nef:position_3>
<mmcif_nef:position_uncertainty_1>0.05</mmcif_nef:position_uncertainty_1>
<mmcif_nef:position_uncertainty_2>0.5</mmcif_nef:position_uncertainty_2>
<mmcif_nef:position_uncertainty_3>0.03</mmcif_nef:position_uncertainty_3>
<mmcif_nef:residue_name_1>TRP</mmcif_nef:residue_name_1>
<mmcif_nef:residue_name_2>TRP</mmcif_nef:residue_name_2>
<mmcif_nef:residue_name_3>TRP</mmcif_nef:residue_name_3>
<mmcif_nef:sequence_code_1>14</mmcif_nef:sequence_code_1>
<mmcif_nef:sequence_code_2>14</mmcif_nef:sequence_code_2>
<mmcif_nef:sequence_code_3>14</mmcif_nef:sequence_code_3>
<mmcif_nef:volume>88000000.</mmcif_nef:volume>
<mmcif_nef:volume_uncertainty>13000000.</mmcif_nef:volume_uncertainty>
</mmcif_nef:nef_peak>
<mmcif_nef:nef_peak index="8">
<mmcif_nef:atom_name_1>HB2</mmcif_nef:atom_name_1>
<mmcif_nef:atom_name_2>NE1</mmcif_nef:atom_name_2>
<mmcif_nef:atom_name_3>HE1</mmcif_nef:atom_name_3>
<mmcif_nef:chain_code_1>A</mmcif_nef:chain_code_1>
<mmcif_nef:chain_code_2>A</mmcif_nef:chain_code_2>
<mmcif_nef:chain_code_3>A</mmcif_nef:chain_code_3>
<mmcif_nef:height>58000000.</mmcif_nef:height>
<mmcif_nef:height_uncertainty>23000000.</mmcif_nef:height_uncertainty>
<mmcif_nef:peak_id>5</mmcif_nef:peak_id>
<mmcif_nef:position_1>3.4</mmcif_nef:position_1>
<mmcif_nef:position_2>135.6</mmcif_nef:position_2>
<mmcif_nef:position_3>9.9</mmcif_nef:position_3>
<mmcif_nef:position_uncertainty_1>0.05</mmcif_nef:position_uncertainty_1>
<mmcif_nef:position_uncertainty_2>0.5</mmcif_nef:position_uncertainty_2>
<mmcif_nef:position_uncertainty_3>0.03</mmcif_nef:position_uncertainty_3>
<mmcif_nef:residue_name_1>TRP</mmcif_nef:residue_name_1>
<mmcif_nef:residue_name_2>TRP</mmcif_nef:residue_name_2>
<mmcif_nef:residue_name_3>TRP</mmcif_nef:residue_name_3>
<mmcif_nef:sequence_code_1>14</mmcif_nef:sequence_code_1>
<mmcif_nef:sequence_code_2>14</mmcif_nef:sequence_code_2>
<mmcif_nef:sequence_code_3>14</mmcif_nef:sequence_code_3>
<mmcif_nef:volume>88000000.</mmcif_nef:volume>
<mmcif_nef:volume_uncertainty>13000000.</mmcif_nef:volume_uncertainty>
</mmcif_nef:nef_peak>
<mmcif_nef:nef_peak index="9">
<mmcif_nef:atom_name_1>HBY</mmcif_nef:atom_name_1>
<mmcif_nef:atom_name_2>NE1</mmcif_nef:atom_name_2>
<mmcif_nef:atom_name_3>HE1</mmcif_nef:atom_name_3>
<mmcif_nef:chain_code_1>A</mmcif_nef:chain_code_1>
<mmcif_nef:chain_code_2>A</mmcif_nef:chain_code_2>
<mmcif_nef:chain_code_3>A</mmcif_nef:chain_code_3>
<mmcif_nef:height>58000000.</mmcif_nef:height>
<mmcif_nef:height_uncertainty>23000000.</mmcif_nef:height_uncertainty>
<mmcif_nef:peak_id>5</mmcif_nef:peak_id>
<mmcif_nef:position_1>3.4</mmcif_nef:position_1>
<mmcif_nef:position_2>135.6</mmcif_nef:position_2>
<mmcif_nef:position_3>9.9</mmcif_nef:position_3>
<mmcif_nef:position_uncertainty_1>0.05</mmcif_nef:position_uncertainty_1>
<mmcif_nef:position_uncertainty_2>0.5</mmcif_nef:position_uncertainty_2>
<mmcif_nef:position_uncertainty_3>0.03</mmcif_nef:position_uncertainty_3>
<mmcif_nef:residue_name_1>ASP</mmcif_nef:residue_name_1>
<mmcif_nef:residue_name_2>TRP</mmcif_nef:residue_name_2>
<mmcif_nef:residue_name_3>TRP</mmcif_nef:residue_name_3>
<mmcif_nef:sequence_code_1>24</mmcif_nef:sequence_code_1>
<mmcif_nef:sequence_code_2>14</mmcif_nef:sequence_code_2>
<mmcif_nef:sequence_code_3>14</mmcif_nef:sequence_code_3>
<mmcif_nef:volume>88000000.</mmcif_nef:volume>
<mmcif_nef:volume_uncertainty>13000000.</mmcif_nef:volume_uncertainty>
</mmcif_nef:nef_peak>
<mmcif_nef:nef_peak index="10">
<mmcif_nef:atom_name_1 xsi:nil="true" />
<mmcif_nef:atom_name_2>N</mmcif_nef:atom_name_2>
<mmcif_nef:atom_name_3>H</mmcif_nef:atom_name_3>
<mmcif_nef:chain_code_1>E</mmcif_nef:chain_code_1>
<mmcif_nef:chain_code_2>X</mmcif_nef:chain_code_2>
<mmcif_nef:chain_code_3>X</mmcif_nef:chain_code_3>
<mmcif_nef:height>29000000.</mmcif_nef:height>
<mmcif_nef:height_uncertainty>6100000.</mmcif_nef:height_uncertainty>
<mmcif_nef:peak_id>7</mmcif_nef:peak_id>
<mmcif_nef:position_1>1.7</mmcif_nef:position_1>
<mmcif_nef:position_2>118.3</mmcif_nef:position_2>
<mmcif_nef:position_3>9.1</mmcif_nef:position_3>
<mmcif_nef:position_uncertainty_1>0.05</mmcif_nef:position_uncertainty_1>
<mmcif_nef:position_uncertainty_2>0.5</mmcif_nef:position_uncertainty_2>
<mmcif_nef:position_uncertainty_3>0.03</mmcif_nef:position_uncertainty_3>
<mmcif_nef:residue_name_1>SER</mmcif_nef:residue_name_1>
<mmcif_nef:residue_name_2>GLX</mmcif_nef:residue_name_2>
<mmcif_nef:residue_name_3>GLX</mmcif_nef:residue_name_3>
<mmcif_nef:sequence_code_1>6B</mmcif_nef:sequence_code_1>
<mmcif_nef:sequence_code_2>@5</mmcif_nef:sequence_code_2>
<mmcif_nef:sequence_code_3>@5</mmcif_nef:sequence_code_3>
<mmcif_nef:volume>59000000.</mmcif_nef:volume>
<mmcif_nef:volume_uncertainty>7100000.</mmcif_nef:volume_uncertainty>
</mmcif_nef:nef_peak>
</mmcif_nef:nef_peakCategory>
Example 2
<mmcif_nef:nef_peakCategory>
<mmcif_nef:nef_peak index="1">
<mmcif_nef:atom_name_1>HN</mmcif_nef:atom_name_1>
<mmcif_nef:atom_name_10>CA</mmcif_nef:atom_name_10>
<mmcif_nef:atom_name_11>CB</mmcif_nef:atom_name_11>
<mmcif_nef:atom_name_12>CG</mmcif_nef:atom_name_12>
<mmcif_nef:atom_name_13>CA</mmcif_nef:atom_name_13>
<mmcif_nef:atom_name_14>CB</mmcif_nef:atom_name_14>
<mmcif_nef:atom_name_15>CG</mmcif_nef:atom_name_15>
<mmcif_nef:atom_name_2>N</mmcif_nef:atom_name_2>
<mmcif_nef:atom_name_3>C</mmcif_nef:atom_name_3>
<mmcif_nef:atom_name_4>CA</mmcif_nef:atom_name_4>
<mmcif_nef:atom_name_5>CB</mmcif_nef:atom_name_5>
<mmcif_nef:atom_name_6>CG</mmcif_nef:atom_name_6>
<mmcif_nef:atom_name_7>CD1</mmcif_nef:atom_name_7>
<mmcif_nef:atom_name_8>CD2</mmcif_nef:atom_name_8>
<mmcif_nef:atom_name_9>CG</mmcif_nef:atom_name_9>
<mmcif_nef:chain_code_1>A</mmcif_nef:chain_code_1>
<mmcif_nef:chain_code_10>A</mmcif_nef:chain_code_10>
<mmcif_nef:chain_code_11>A</mmcif_nef:chain_code_11>
<mmcif_nef:chain_code_12>A</mmcif_nef:chain_code_12>
<mmcif_nef:chain_code_13>A</mmcif_nef:chain_code_13>
<mmcif_nef:chain_code_14>A</mmcif_nef:chain_code_14>
<mmcif_nef:chain_code_15>A</mmcif_nef:chain_code_15>
<mmcif_nef:chain_code_2>A</mmcif_nef:chain_code_2>
<mmcif_nef:chain_code_3>A</mmcif_nef:chain_code_3>
<mmcif_nef:chain_code_4>A</mmcif_nef:chain_code_4>
<mmcif_nef:chain_code_5>A</mmcif_nef:chain_code_5>
<mmcif_nef:chain_code_6>A</mmcif_nef:chain_code_6>
<mmcif_nef:chain_code_7>A</mmcif_nef:chain_code_7>
<mmcif_nef:chain_code_8>A</mmcif_nef:chain_code_8>
<mmcif_nef:chain_code_9>A</mmcif_nef:chain_code_9>
<mmcif_nef:height>33000000.</mmcif_nef:height>
<mmcif_nef:height_uncertainty>1100000.</mmcif_nef:height_uncertainty>
<mmcif_nef:peak_id>1</mmcif_nef:peak_id>
<mmcif_nef:position_1>7.2</mmcif_nef:position_1>
<mmcif_nef:position_10>22.2</mmcif_nef:position_10>
<mmcif_nef:position_11>58.5</mmcif_nef:position_11>
<mmcif_nef:position_12>32.3</mmcif_nef:position_12>
<mmcif_nef:position_13>22.2</mmcif_nef:position_13>
<mmcif_nef:position_14>58.5</mmcif_nef:position_14>
<mmcif_nef:position_15>32.3</mmcif_nef:position_15>
<mmcif_nef:position_2>119.5</mmcif_nef:position_2>
<mmcif_nef:position_3>28.3</mmcif_nef:position_3>
<mmcif_nef:position_4>172.2</mmcif_nef:position_4>
<mmcif_nef:position_5>58.5</mmcif_nef:position_5>
<mmcif_nef:position_6>32.3</mmcif_nef:position_6>
<mmcif_nef:position_7>22.2</mmcif_nef:position_7>
<mmcif_nef:position_8>58.5</mmcif_nef:position_8>
<mmcif_nef:position_9>32.3</mmcif_nef:position_9>
<mmcif_nef:position_uncertainty_1>0.05</mmcif_nef:position_uncertainty_1>
<mmcif_nef:position_uncertainty_10>0.5</mmcif_nef:position_uncertainty_10>
<mmcif_nef:position_uncertainty_11>0.4</mmcif_nef:position_uncertainty_11>
<mmcif_nef:position_uncertainty_12>0.4</mmcif_nef:position_uncertainty_12>
<mmcif_nef:position_uncertainty_13>0.5</mmcif_nef:position_uncertainty_13>
<mmcif_nef:position_uncertainty_14>0.4</mmcif_nef:position_uncertainty_14>
<mmcif_nef:position_uncertainty_15>0.4</mmcif_nef:position_uncertainty_15>
<mmcif_nef:position_uncertainty_2>0.4</mmcif_nef:position_uncertainty_2>
<mmcif_nef:position_uncertainty_3>0.3</mmcif_nef:position_uncertainty_3>
<mmcif_nef:position_uncertainty_4>0.5</mmcif_nef:position_uncertainty_4>
<mmcif_nef:position_uncertainty_5>0.4</mmcif_nef:position_uncertainty_5>
<mmcif_nef:position_uncertainty_6>0.4</mmcif_nef:position_uncertainty_6>
<mmcif_nef:position_uncertainty_7>0.5</mmcif_nef:position_uncertainty_7>
<mmcif_nef:position_uncertainty_8>0.4</mmcif_nef:position_uncertainty_8>
<mmcif_nef:position_uncertainty_9>0.4</mmcif_nef:position_uncertainty_9>
<mmcif_nef:residue_name_1>LEU</mmcif_nef:residue_name_1>
<mmcif_nef:residue_name_10>LEU</mmcif_nef:residue_name_10>
<mmcif_nef:residue_name_11>LEU</mmcif_nef:residue_name_11>
<mmcif_nef:residue_name_12>LEU</mmcif_nef:residue_name_12>
<mmcif_nef:residue_name_13>GLN</mmcif_nef:residue_name_13>
<mmcif_nef:residue_name_14>GLN</mmcif_nef:residue_name_14>
<mmcif_nef:residue_name_15>GLN</mmcif_nef:residue_name_15>
<mmcif_nef:residue_name_2>LEU</mmcif_nef:residue_name_2>
<mmcif_nef:residue_name_3>GLN</mmcif_nef:residue_name_3>
<mmcif_nef:residue_name_4>LEU</mmcif_nef:residue_name_4>
<mmcif_nef:residue_name_5>LEU</mmcif_nef:residue_name_5>
<mmcif_nef:residue_name_6>LEU</mmcif_nef:residue_name_6>
<mmcif_nef:residue_name_7>LEU</mmcif_nef:residue_name_7>
<mmcif_nef:residue_name_8>LEU</mmcif_nef:residue_name_8>
<mmcif_nef:residue_name_9>LEU</mmcif_nef:residue_name_9>
<mmcif_nef:sequence_code_1>19</mmcif_nef:sequence_code_1>
<mmcif_nef:sequence_code_10>19</mmcif_nef:sequence_code_10>
<mmcif_nef:sequence_code_11>19</mmcif_nef:sequence_code_11>
<mmcif_nef:sequence_code_12>19</mmcif_nef:sequence_code_12>
<mmcif_nef:sequence_code_13>18</mmcif_nef:sequence_code_13>
<mmcif_nef:sequence_code_14>18</mmcif_nef:sequence_code_14>
<mmcif_nef:sequence_code_15>18</mmcif_nef:sequence_code_15>
<mmcif_nef:sequence_code_2>19</mmcif_nef:sequence_code_2>
<mmcif_nef:sequence_code_3>18</mmcif_nef:sequence_code_3>
<mmcif_nef:sequence_code_4>19</mmcif_nef:sequence_code_4>
<mmcif_nef:sequence_code_5>19</mmcif_nef:sequence_code_5>
<mmcif_nef:sequence_code_6>19</mmcif_nef:sequence_code_6>
<mmcif_nef:sequence_code_7>19</mmcif_nef:sequence_code_7>
<mmcif_nef:sequence_code_8>19</mmcif_nef:sequence_code_8>
<mmcif_nef:sequence_code_9>19</mmcif_nef:sequence_code_9>
<mmcif_nef:volume>73000000.</mmcif_nef:volume>
<mmcif_nef:volume_uncertainty>5100000.</mmcif_nef:volume_uncertainty>
</mmcif_nef:nef_peak>
</mmcif_nef:nef_peakCategory>
The atom name for the nuclear assignment associated with dimension 1 of the spectrum.
HB1
The atom name for the nuclear assignment associated with dimension 10 of the spectrum.
HB1
The atom name for the nuclear assignment associated with dimension 11 of the spectrum.
HB1
The atom name for the nuclear assignment associated with dimension 12 of the spectrum.
HB1
The atom name for the nuclear assignment associated with dimension 13 of the spectrum.
HB1
The atom name for the nuclear assignment associated with dimension 14 of the spectrum.
HB1
The atom name for the nuclear assignment associated with dimension 15 of the spectrum.
HB1
The atom name for the nuclear assignment associated with dimension 2 of the spectrum.
HB1
The atom name for the nuclear assignment associated with dimension 3 of the spectrum.
HB1
The atom name for the nuclear assignment associated with dimension 4 of the spectrum.
HB1
The atom name for the nuclear assignment associated with dimension 5 of the spectrum.
HB1
The atom name for the nuclear assignment associated with dimension 6 of the spectrum.
HB1
The atom name for the nuclear assignment associated with dimension 7 of the spectrum.
HB1
The atom name for the nuclear assignment associated with dimension 8 of the spectrum.
HB1
The atom name for the nuclear assignment associated with dimension 9 of the spectrum.
HB1
The author provided identifier for a polymer chain or ligand instance for the nuclear assignment associated with dimension 1 of the spectrum.
B
The author provided identifier for a polymer chain or ligand instance for the nuclear assignment associated with dimension 10 of the spectrum.
B
The author provided identifier for a polymer chain or ligand instance for the nuclear assignment associated with dimension 11 of the spectrum.
B
The author provided identifier for a polymer chain or ligand instance for the nuclear assignment associated with dimension 12 of the spectrum.
B
The author provided identifier for a polymer chain or ligand instance for the nuclear assignment associated with dimension 13 of the spectrum.
B
The author provided identifier for a polymer chain or ligand instance for the nuclear assignment associated with dimension 14 of the spectrum.
B
The author provided identifier for a polymer chain or ligand instance for the nuclear assignment associated with dimension 15 of the spectrum.
B
The author provided identifier for a polymer chain or ligand instance for the nuclear assignment associated with dimension 2 of the spectrum.
B
The author provided identifier for a polymer chain or ligand instance for the nuclear assignment associated with dimension 3 of the spectrum.
B
The author provided identifier for a polymer chain or ligand instance for the nuclear assignment associated with dimension 4 of the spectrum.
B
The author provided identifier for a polymer chain or ligand instance for the nuclear assignment associated with dimension 5 of the spectrum.
B
The author provided identifier for a polymer chain or ligand instance for the nuclear assignment associated with dimension 6 of the spectrum.
B
The author provided identifier for a polymer chain or ligand instance for the nuclear assignment associated with dimension 7 of the spectrum.
B
The author provided identifier for a polymer chain or ligand instance for the nuclear assignment associated with dimension 8 of the spectrum.
B
The author provided identifier for a polymer chain or ligand instance for the nuclear assignment associated with dimension 9 of the spectrum.
B
The peak height.
2.6E6
The uncertainty in the peak height.
8.1E5
The unique identifier for the peak.
1
The peak position along dimension 1 of the NMR spectrum.
11.3
The peak position along dimension 10 of the NMR spectrum.
11.3
The peak position along dimension 11 of the NMR spectrum.
11.3
The peak position along dimension 12 of the NMR spectrum.
11.3
The peak position along dimension 13 of the NMR spectrum.
11.3
The peak position along dimension 14 of the NMR spectrum.
11.3
The peak position along dimension 15 of the NMR spectrum.
11.3
The peak position along dimension 2 of the NMR spectrum.
11.3
The peak position along dimension 3 of the NMR spectrum.
11.3
The peak position along dimension 4 of the NMR spectrum.
11.3
The peak position along dimension 5 of the NMR spectrum.
11.3
The peak position along dimension 6 of the NMR spectrum.
11.3
The peak position along dimension 7 of the NMR spectrum.
11.3
The peak position along dimension 8 of the NMR spectrum.
11.3
The peak position along dimension 9 of the NMR spectrum.
11.3
The uncertainty in the peak position along dimension 1 of the NMR spectrum.
0.2
The uncertainty in the peak position along dimension 10 of the NMR spectrum.
0.2
The uncertainty in the peak position along dimension 11 of the NMR spectrum.
0.2
The uncertainty in the peak position along dimension 12 of the NMR spectrum.
0.2
The uncertainty in the peak position along dimension 13 of the NMR spectrum.
0.2
The uncertainty in the peak position along dimension 14 of the NMR spectrum.
0.2
The uncertainty in the peak position along dimension 15 of the NMR spectrum.
0.2
The uncertainty in the peak position along dimension 2 of the NMR spectrum.
0.2
The uncertainty in the peak position along dimension 3 of the NMR spectrum.
0.2
The uncertainty in the peak position along dimension 4 of the NMR spectrum.
0.2
The uncertainty in the peak position along dimension 5 of the NMR spectrum.
0.2
The uncertainty in the peak position along dimension 6 of the NMR spectrum.
0.2
The uncertainty in the peak position along dimension 7 of the NMR spectrum.
0.2
The uncertainty in the peak position along dimension 8 of the NMR spectrum.
0.2
The uncertainty in the peak position along dimension 9 of the NMR spectrum.
0.2
The author provided identifier for the residue code for the nuclear assignment associated with dimension 1 of the spectrum.
ALA
The author provided identifier for the residue code for the nuclear assignment associated with dimension 10 of the spectrum.
ALA
The author provided identifier for the residue code for the nuclear assignment associated with dimension 11 of the spectrum.
ALA
The author provided identifier for the residue code for the nuclear assignment associated with dimension 12 of the spectrum.
ALA
The author provided identifier for the residue code for the nuclear assignment associated with dimension 13 of the spectrum.
ALA
The author provided identifier for the residue code for the nuclear assignment associated with dimension 14 of the spectrum.
ALA
The author provided identifier for the residue code for the nuclear assignment associated with dimension 15 of the spectrum.
ALA
The author provided identifier for the residue code for the nuclear assignment associated with dimension 2 of the spectrum.
ALA
The author provided identifier for the residue code for the nuclear assignment associated with dimension 3 of the spectrum.
ALA
The author provided identifier for the residue code for the nuclear assignment associated with dimension 4 of the spectrum.
ALA
The author provided identifier for the residue code for the nuclear assignment associated with dimension 5 of the spectrum.
ALA
The author provided identifier for the residue code for the nuclear assignment associated with dimension 6 of the spectrum.
ALA
The author provided identifier for the residue code for the nuclear assignment associated with dimension 7 of the spectrum.
ALA
The author provided identifier for the residue code for the nuclear assignment associated with dimension 8 of the spectrum.
ALA
The author provided identifier for the residue code for the nuclear assignment associated with dimension 9 of the spectrum.
ALA
The author provided identifier for the position in polymer sequence for the nuclear assignment associated with dimension 1 of the spectrum.
20
The author provided identifier for the position in polymer sequence for the nuclear assignment associated with dimension 10 of the spectrum.
20
The author provided identifier for the position in polymer sequence for the nuclear assignment associated with dimension 11 of the spectrum.
20
The author provided identifier for the position in polymer sequence for the nuclear assignment associated with dimension 12 of the spectrum.
20
The author provided identifier for the position in polymer sequence for the nuclear assignment associated with dimension 13 of the spectrum.
20
The author provided identifier for the position in polymer sequence for the nuclear assignment associated with dimension 14 of the spectrum.
20
The author provided identifier for the position in polymer sequence for the nuclear assignment associated with dimension 15 of the spectrum.
20
The author provided identifier for the position in polymer sequence for the nuclear assignment associated with dimension 2 of the spectrum.
20
The author provided identifier for the position in polymer sequence for the nuclear assignment associated with dimension 3 of the spectrum.
20
The author provided identifier for the position in polymer sequence for the nuclear assignment associated with dimension 4 of the spectrum.
20
The author provided identifier for the position in polymer sequence for the nuclear assignment associated with dimension 5 of the spectrum.
20
The author provided identifier for the position in polymer sequence for the nuclear assignment associated with dimension 6 of the spectrum.
20
The author provided identifier for the position in polymer sequence for the nuclear assignment associated with dimension 7 of the spectrum.
20
The author provided identifier for the position in polymer sequence for the nuclear assignment associated with dimension 8 of the spectrum.
20
The author provided identifier for the position in polymer sequence for the nuclear assignment associated with dimension 9 of the spectrum.
20
The peak volume.
7.3E7
The uncertainty in peak volume.
9.0E5
Line number for the peak loop - not preserved when data are read.
1
The data items in the NEF_PEAK_RESTRAINT_LINK category record the correspondences between peaks and restraints.
Example 1
<mmcif_nef:nef_peak_restraint_linkCategory>
<mmcif_nef:nef_peak_restraint_link nmr_spectrum_id="nef_nmr_spectrum_cnoesy1" peak_id="1" restraint_id="73" restraint_list_id="nef_distance_restraint_list_L1"></mmcif_nef:nef_peak_restraint_link>
<mmcif_nef:nef_peak_restraint_link nmr_spectrum_id="nef_nmr_spectrum_cnoesy1" peak_id="1" restraint_id="233" restraint_list_id="nef_distance_restraint_list_L1"></mmcif_nef:nef_peak_restraint_link>
<mmcif_nef:nef_peak_restraint_link nmr_spectrum_id="nef_nmr_spectrum_cnoesy1" peak_id="577" restraint_id="12" restraint_list_id="nef_distance_restraint_list_L2"></mmcif_nef:nef_peak_restraint_link>
<mmcif_nef:nef_peak_restraint_link nmr_spectrum_id="nef_nmr_spectrum_cnoesy1" peak_id="316" restraint_id="2755" restraint_list_id="nef_distance_restraint_list_L4"></mmcif_nef:nef_peak_restraint_link>
<mmcif_nef:nef_peak_restraint_link nmr_spectrum_id="nef_nmr_spectrum_cnoesy2" peak_id="917" restraint_id="2755" restraint_list_id="nef_distance_restraint_list_L4"></mmcif_nef:nef_peak_restraint_link>
</mmcif_nef:nef_peak_restraint_linkCategory>
The identifier for the NMR spectrum in this link relationship.
nef_nmr_spectrum_cnoesy1
The identifier for the peak in this link relationship.
1
The identifier for the restraint in this link relationship.
1
The identifier for the restraint list this link relationship.
nef_distance_restraint_list_L1
The data items in the NEF_PEAK_RESTRAINT_LINKS category records the details of the particular list of peak-restraint correspondences used.
Example 1
<mmcif_nef:nef_peak_restraint_linksCategory>
<mmcif_nef:nef_peak_restraint_links sf_framecode="nef_peak_restraint_links">
<mmcif_nef:sf_category>nef_peak_restraint_links</mmcif_nef:sf_category>
</mmcif_nef:nef_peak_restraint_links>
</mmcif_nef:nef_peak_restraint_linksCategory>
An identifier for the saveframe category (type)
nef_peak_restraint_links
An identifier for the saveframe
nef_peak_restraint_links
The data items in the NEF_PROGRAM_SCRIPT category records the list of programs and scripts used in producing this data set.
Example 1
<mmcif_nef:nef_program_scriptCategory>
<mmcif_nef:nef_program_script program_name="CcpNmr Analysis">
<mmcif_nef:script>Try something, then say 'Booh!'</mmcif_nef:script>
<mmcif_nef:script_name>dummy</mmcif_nef:script_name>
</mmcif_nef:nef_program_script>
</mmcif_nef:nef_program_scriptCategory>
The text of the script.
rmsdrange:=1-93
cyanalib
read seq protein.seq
The name for the script.
init2.cya
The program name invoked by this script.
CYANA
The data items in the NEF_RDC_RESTRAINT category records the list of residual dipolar coupling restraints.
Example 1
<mmcif_nef:nef_rdc_restraintCategory>
<mmcif_nef:nef_rdc_restraint index="1">
<mmcif_nef:atom_name_1>H</mmcif_nef:atom_name_1>
<mmcif_nef:atom_name_2>N</mmcif_nef:atom_name_2>
<mmcif_nef:chain_code_1>A</mmcif_nef:chain_code_1>
<mmcif_nef:chain_code_2>A</mmcif_nef:chain_code_2>
<mmcif_nef:distance_dependent>false</mmcif_nef:distance_dependent>
<mmcif_nef:lower_limit xsi:nil="true" />
<mmcif_nef:lower_linear_limit xsi:nil="true" />
<mmcif_nef:residue_name_1>ALA</mmcif_nef:residue_name_1>
<mmcif_nef:residue_name_2>ALA</mmcif_nef:residue_name_2>
<mmcif_nef:restraint_combination_id xsi:nil="true" />
<mmcif_nef:restraint_id>1</mmcif_nef:restraint_id>
<mmcif_nef:scale>1.0</mmcif_nef:scale>
<mmcif_nef:sequence_code_1>21</mmcif_nef:sequence_code_1>
<mmcif_nef:sequence_code_2>21</mmcif_nef:sequence_code_2>
<mmcif_nef:target_value>-5.2</mmcif_nef:target_value>
<mmcif_nef:target_value_uncertainty>0.33</mmcif_nef:target_value_uncertainty>
<mmcif_nef:upper_limit xsi:nil="true" />
<mmcif_nef:upper_linear_limit xsi:nil="true" />
<mmcif_nef:weight>1.00</mmcif_nef:weight>
</mmcif_nef:nef_rdc_restraint>
<mmcif_nef:nef_rdc_restraint index="2">
<mmcif_nef:atom_name_1>H</mmcif_nef:atom_name_1>
<mmcif_nef:atom_name_2>N</mmcif_nef:atom_name_2>
<mmcif_nef:chain_code_1>A</mmcif_nef:chain_code_1>
<mmcif_nef:chain_code_2>A</mmcif_nef:chain_code_2>
<mmcif_nef:distance_dependent>false</mmcif_nef:distance_dependent>
<mmcif_nef:lower_limit xsi:nil="true" />
<mmcif_nef:lower_linear_limit xsi:nil="true" />
<mmcif_nef:residue_name_1>THR</mmcif_nef:residue_name_1>
<mmcif_nef:residue_name_2>THR</mmcif_nef:residue_name_2>
<mmcif_nef:restraint_combination_id xsi:nil="true" />
<mmcif_nef:restraint_id>2</mmcif_nef:restraint_id>
<mmcif_nef:scale>1.0</mmcif_nef:scale>
<mmcif_nef:sequence_code_1>22</mmcif_nef:sequence_code_1>
<mmcif_nef:sequence_code_2>22</mmcif_nef:sequence_code_2>
<mmcif_nef:target_value>3.1</mmcif_nef:target_value>
<mmcif_nef:target_value_uncertainty>0.40</mmcif_nef:target_value_uncertainty>
<mmcif_nef:upper_limit xsi:nil="true" />
<mmcif_nef:upper_linear_limit xsi:nil="true" />
<mmcif_nef:weight>1.00</mmcif_nef:weight>
</mmcif_nef:nef_rdc_restraint>
</mmcif_nef:nef_rdc_restraintCategory>
The author provided name for the first partner atom.
N
The author provided name for the second partner atom.
H
The author provided name for the first partner chain or ligand instance.
B
The author provided name for the second partner chain or ligand instance.
B
This value shows whether the restraint value depends on a variable distance.
false
The lower limit for the residual dipolar coupling restraint.
-7.8
The lower limit for the linear residual dipolar coupling restraint.
-9.3
The author provided name for the first partner residue.
ALA
The author provided name for the second partner residue.
ALA
An identifier for a restraint item combination within a dihedral restraint.
Restraint items with the same restraint_combination_id must be part of the same restraint.
When calculating a restraint they are AND-ed together, while contributions with different
restraint_combination_id (or none) are ORed.
1
A unique identifier for the residual dipolar coupling restraint.
1
The scale value applied to this residual dipolar coupling restraint.
1.0
The author provided position for the first partner residue.
20B
The author provided position for the second partner residue.
20
The target value applied for this residual dipolar coupling restraint.
-7.3
The uncertainty in the target value applied for this residual dipolar coupling restraint.
0.5
The upper limit for the residual dipolar coupling restraint.
-6.8
The upper limit for the linear residual dipolar coupling restraint.
-5.3
The weighting value applied to the residual dipolar coupling restraint.
1.0
Line number for the restraint loop - not preserved when data are read.
1
The data items in the NEF_RDC_RESTRAINT_LIST category records additional details for the list of residual dipolar coupling restraints.
Example 1
<mmcif_nef:nef_rdc_restraint_listCategory>
<mmcif_nef:nef_rdc_restraint_list sf_framecode="nef_rdc_restraint_list:1.Rdc,4">
<mmcif_nef:potential_type>log-harmonic</mmcif_nef:potential_type>
<mmcif_nef:sf_category>nef_rdc_restraint_list</mmcif_nef:sf_category>
</mmcif_nef:nef_rdc_restraint_list>
</mmcif_nef:nef_rdc_restraint_listCategory>
The potential type used to model the residual dipolar coupling restraints.
undefined
The source of the restraints (e.g. 'measured', ...)
measured
An identifier for the saveframe category (type)
nef_rdc_restraint_list
The author provided identifier for a polymer chain or ligand instance for a dummy residue specifying the location and orientation of the tensor.
C
The magnitude orientational parameter for the tensor.
11.300
The author provided residue code for a dummy residue specifying the location and orientation of the tensor.
TNSR
The rhombicity orientational parameter for the tensor.
0.067
The author provided position in polymer sequence for a dummy residue specifying the location and orientation of the tensor.
900
An identifier for the saveframe
nef_rdc_restraint_list_medium2
The data items in the NEF_RELATED_ENTRIES category provide the list of database names and accession codes related to this data set.
Example 1
<mmcif_nef:nef_related_entriesCategory>
<mmcif_nef:nef_related_entries database_accession_code="12345" database_name="BMRB"></mmcif_nef:nef_related_entries>
<mmcif_nef:nef_related_entries database_accession_code="22277" database_name="BMRB"></mmcif_nef:nef_related_entries>
<mmcif_nef:nef_related_entries database_accession_code="2k5v" database_name="PDB"></mmcif_nef:nef_related_entries>
<mmcif_nef:nef_related_entries database_accession_code="2hhx" database_name="PDB"></mmcif_nef:nef_related_entries>
<mmcif_nef:nef_related_entries database_accession_code="1aap" database_name="PDB"></mmcif_nef:nef_related_entries>
</mmcif_nef:nef_related_entriesCategory>
The database accession code for a related data set.
1aap
The database name for the related data set.
BMRB
The data items in the NEF_RELATED_ENTRIES category enumerate the program steps related to the current data set.
Example 1
<mmcif_nef:nef_run_historyCategory>
<mmcif_nef:nef_run_history run_number="1">
<mmcif_nef:program_name>CcpNmr Analysis</mmcif_nef:program_name>
<mmcif_nef:program_version>2.4.1</mmcif_nef:program_version>
<mmcif_nef:script xsi:nil="true" />
<mmcif_nef:script_name>autoSetupRun</mmcif_nef:script_name>
</mmcif_nef:nef_run_history>
<mmcif_nef:nef_run_history run_number="2">
<mmcif_nef:program_name>Cyana</mmcif_nef:program_name>
<mmcif_nef:program_version>3.0</mmcif_nef:program_version>
<mmcif_nef:script> rmsdrange:=1-93 cyanalib read seq protein.seq</mmcif_nef:script>
<mmcif_nef:script_name>init.cya</mmcif_nef:script_name>
</mmcif_nef:nef_run_history>
</mmcif_nef:nef_run_historyCategory>
The program name associated with the current step.
Bruker TOPSPIN
The program version associated with the current step.
3.1
The program script associated with the current step.
INSERT PULSE PROGRAM HERE
The program script name associated with the current step.
mypulprog.name
An identifier (serial number) for calculation runs.
1
The data items in the NEF_SEQUENCE category enumerates the sequences of the polymer components of the molecular system.
Example 1
<mmcif_nef:nef_sequenceCategory>
<mmcif_nef:nef_sequence chain_code="A" sequence_code="13">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>1</mmcif_nef:index>
<mmcif_nef:linking>start</mmcif_nef:linking>
<mmcif_nef:residue_name>ALA</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="A" sequence_code="14">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>2</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>TRP</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="A" sequence_code="15">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>3</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>GLY</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="A" sequence_code="16">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>4</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>ASN</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="A" sequence_code="17">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>5</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>VAL</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="A" sequence_code="18">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>6</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>PHE</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="A" sequence_code="19">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>7</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>LEU</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="A" sequence_code="20">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>8</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>CYS</mmcif_nef:residue_name>
<mmcif_nef:residue_variant>-HD</mmcif_nef:residue_variant>
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="A" sequence_code="21">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>9</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>ALA</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="A" sequence_code="22">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>10</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>THR</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="A" sequence_code="23">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>11</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>LYS</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="A" sequence_code="24">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>12</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>ASP</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="A" sequence_code="24B">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>13</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>GLN</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="A" sequence_code="24C">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>14</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>GLN</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="A" sequence_code="24D">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>15</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>TYR</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="A" sequence_code="25">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>16</mmcif_nef:index>
<mmcif_nef:linking>end</mmcif_nef:linking>
<mmcif_nef:residue_name>HIS</mmcif_nef:residue_name>
<mmcif_nef:residue_variant>-HD1,+HE2</mmcif_nef:residue_variant>
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="B" sequence_code="17">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>17</mmcif_nef:index>
<mmcif_nef:linking>single</mmcif_nef:linking>
<mmcif_nef:residue_name>CYS</mmcif_nef:residue_name>
<mmcif_nef:residue_variant>-HD</mmcif_nef:residue_variant>
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="C" sequence_code="1">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>18</mmcif_nef:index>
<mmcif_nef:linking>cyclic</mmcif_nef:linking>
<mmcif_nef:residue_name>GLY</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="C" sequence_code="2">
<mmcif_nef:cis_peptide>true</mmcif_nef:cis_peptide>
<mmcif_nef:index>19</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>PRO</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="C" sequence_code="3">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>20</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>ASP</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="C" sequence_code="4">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>21</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>GLY</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="C" sequence_code="5">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>22</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>PRO</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="C" sequence_code="6">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>23</mmcif_nef:index>
<mmcif_nef:linking>cyclic</mmcif_nef:linking>
<mmcif_nef:residue_name>ASP</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="D" sequence_code="-3">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>24</mmcif_nef:index>
<mmcif_nef:linking>dummy</mmcif_nef:linking>
<mmcif_nef:residue_name>TNSR</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="D" sequence_code="-2">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>25</mmcif_nef:index>
<mmcif_nef:linking>dummy</mmcif_nef:linking>
<mmcif_nef:residue_name>LL2</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="D" sequence_code="-1">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>26</mmcif_nef:index>
<mmcif_nef:linking>dummy</mmcif_nef:linking>
<mmcif_nef:residue_name>LL1</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="D" sequence_code="0">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>27</mmcif_nef:index>
<mmcif_nef:linking>dummy</mmcif_nef:linking>
<mmcif_nef:residue_name>LL</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="D" sequence_code="1">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>28</mmcif_nef:index>
<mmcif_nef:linking xsi:nil="true" />
<mmcif_nef:residue_name>ALA</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="D" sequence_code="2">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>29</mmcif_nef:index>
<mmcif_nef:linking xsi:nil="true" />
<mmcif_nef:residue_name>CYS</mmcif_nef:residue_name>
<mmcif_nef:residue_variant>-HD</mmcif_nef:residue_variant>
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="D" sequence_code="3">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>30</mmcif_nef:index>
<mmcif_nef:linking xsi:nil="true" />
<mmcif_nef:residue_name>GLY</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="D" sequence_code="4">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>31</mmcif_nef:index>
<mmcif_nef:linking xsi:nil="true" />
<mmcif_nef:residue_name>CYS</mmcif_nef:residue_name>
<mmcif_nef:residue_variant>-HD</mmcif_nef:residue_variant>
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="D" sequence_code="5">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>32</mmcif_nef:index>
<mmcif_nef:linking xsi:nil="true" />
<mmcif_nef:residue_name>VAL</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="D" sequence_code="6">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>33</mmcif_nef:index>
<mmcif_nef:linking xsi:nil="true" />
<mmcif_nef:residue_name>CYS</mmcif_nef:residue_name>
<mmcif_nef:residue_variant>-HD</mmcif_nef:residue_variant>
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="D" sequence_code="7">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>34</mmcif_nef:index>
<mmcif_nef:linking xsi:nil="true" />
<mmcif_nef:residue_name>PHE</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="D" sequence_code="8">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>35</mmcif_nef:index>
<mmcif_nef:linking xsi:nil="true" />
<mmcif_nef:residue_name>CYS</mmcif_nef:residue_name>
<mmcif_nef:residue_variant>-HD</mmcif_nef:residue_variant>
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="D" sequence_code="9">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>36</mmcif_nef:index>
<mmcif_nef:linking xsi:nil="true" />
<mmcif_nef:residue_name>ASN</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="E" sequence_code="1">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>37</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>ASN</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="E" sequence_code="2">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>38</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>THR</mmcif_nef:residue_name>
<mmcif_nef:residue_variant>-HG1,-OG1</mmcif_nef:residue_variant>
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="E" sequence_code="3">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>39</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>ALA</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="E" sequence_code="4">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>40</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>PRO</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="E" sequence_code="5">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>41</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>ALA</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="E" sequence_code="6">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>42</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>GLU</mmcif_nef:residue_name>
<mmcif_nef:residue_variant>-OE2</mmcif_nef:residue_variant>
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="E" sequence_code="7">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>43</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>SER</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="E" sequence_code="8">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>44</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>GLN</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="E" sequence_code="9">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>45</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>GLU</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="E" sequence_code="10">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>46</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>HIS</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="E" sequence_code="11">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>47</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>HIS</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="E" sequence_code="12">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>48</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>CYS</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="E" sequence_code="13">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>49</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>LYS</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="E" sequence_code="14">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>50</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>ARG</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="E" sequence_code="15">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>51</mmcif_nef:index>
<mmcif_nef:linking>single</mmcif_nef:linking>
<mmcif_nef:residue_name>MOH</mmcif_nef:residue_name>
<mmcif_nef:residue_variant>-HO</mmcif_nef:residue_variant>
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="E" sequence_code="16">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>52</mmcif_nef:index>
<mmcif_nef:linking>single</mmcif_nef:linking>
<mmcif_nef:residue_name>GLC</mmcif_nef:residue_name>
<mmcif_nef:residue_variant>-HO1</mmcif_nef:residue_variant>
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="F" sequence_code="1">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>53</mmcif_nef:index>
<mmcif_nef:linking>start</mmcif_nef:linking>
<mmcif_nef:residue_name>GLY</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="F" sequence_code="2">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>54</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>ILE</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="F" sequence_code="3">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>55</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>SER</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="F" sequence_code="4">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>56</mmcif_nef:index>
<mmcif_nef:linking>break</mmcif_nef:linking>
<mmcif_nef:residue_name>THR</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="F" sequence_code="11">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>57</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>ASN</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="F" sequence_code="12">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>58</mmcif_nef:index>
<mmcif_nef:linking>end</mmcif_nef:linking>
<mmcif_nef:residue_name>SER</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="G" sequence_code="3">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>59</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>TYR</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="G" sequence_code="4">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>60</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>GLY</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
<mmcif_nef:nef_sequence chain_code="G" sequence_code="5">
<mmcif_nef:cis_peptide xsi:nil="true" />
<mmcif_nef:index>61</mmcif_nef:index>
<mmcif_nef:linking>middle</mmcif_nef:linking>
<mmcif_nef:residue_name>ALA</mmcif_nef:residue_name>
<mmcif_nef:residue_variant xsi:nil="true" />
</mmcif_nef:nef_sequence>
</mmcif_nef:nef_sequenceCategory>
Boolean (default-false) descriubing whether the rsidue has a cis peptide bond.
true
false
Line number for the restraint loop - not preserved when data are read.
1
A code to describe sequential linking status of the residue.
middle
The author provided residue name.
ALA
Residue varinats default to the pH 7 forms, specifically protonated LYS, ARG, HIS, and N-terminus
and deprotonated ASP, GLU, CYS, and C-terminus. 'deprotonated' CYS is generally assumed to be the
disulfide form. Where given the RCSB variant code is used. There is no decision on what to use where
these codes are not defined.
-HD1,+HE2
-HZ3
+HD1
The author provided identifier for a polymer chain identifier for this sequence.
B
The author provided position for the residue in the sequence.
20
233B
The data items in the NEF_SPECTRUM_DIMENSION category the details labeling and data collection for each dimension of the spectrum.
Example 1
<mmcif_nef:nef_spectrum_dimensionCategory>
<mmcif_nef:nef_spectrum_dimension dimension_id="1">
<mmcif_nef:absolute_peak_positions>true</mmcif_nef:absolute_peak_positions>
<mmcif_nef:axis_code>1H</mmcif_nef:axis_code>
<mmcif_nef:axis_unit>ppm</mmcif_nef:axis_unit>
<mmcif_nef:folding>circular</mmcif_nef:folding>
<mmcif_nef:is_acquisition>true</mmcif_nef:is_acquisition>
<mmcif_nef:spectral_width>13.312</mmcif_nef:spectral_width>
<mmcif_nef:spectrometer_frequency>500.0</mmcif_nef:spectrometer_frequency>
<mmcif_nef:value_first_point>11.428</mmcif_nef:value_first_point>
</mmcif_nef:nef_spectrum_dimension>
<mmcif_nef:nef_spectrum_dimension dimension_id="2">
<mmcif_nef:absolute_peak_positions>true</mmcif_nef:absolute_peak_positions>
<mmcif_nef:axis_code>13C</mmcif_nef:axis_code>
<mmcif_nef:axis_unit>ppm</mmcif_nef:axis_unit>
<mmcif_nef:folding>circular</mmcif_nef:folding>
<mmcif_nef:is_acquisition>false</mmcif_nef:is_acquisition>
<mmcif_nef:spectral_width>203.600</mmcif_nef:spectral_width>
<mmcif_nef:spectrometer_frequency>125.7367377</mmcif_nef:spectrometer_frequency>
<mmcif_nef:value_first_point>201.80</mmcif_nef:value_first_point>
</mmcif_nef:nef_spectrum_dimension>
<mmcif_nef:nef_spectrum_dimension dimension_id="3">
<mmcif_nef:absolute_peak_positions>true</mmcif_nef:absolute_peak_positions>
<mmcif_nef:axis_code>1H</mmcif_nef:axis_code>
<mmcif_nef:axis_unit>ppm</mmcif_nef:axis_unit>
<mmcif_nef:folding>circular</mmcif_nef:folding>
<mmcif_nef:is_acquisition>false</mmcif_nef:is_acquisition>
<mmcif_nef:spectral_width>13.312</mmcif_nef:spectral_width>
<mmcif_nef:spectrometer_frequency>500.0</mmcif_nef:spectrometer_frequency>
<mmcif_nef:value_first_point>11.428</mmcif_nef:value_first_point>
</mmcif_nef:nef_spectrum_dimension>
</mmcif_nef:nef_spectrum_dimensionCategory>
A flag determining whether peak positions are given as absolute_peak_positions
- If true, peaks are shown at correct unaliased) positions whether this is within the acquisition window or not
- If false, peaks are shown in the acquisition window, whether this is the correct value or not
true
A code identifying this axis
- for normal shift dimensions the isotope code.
- for time axes 'delay'
1H
The units for data collection.
ppm
A flag for the folding that applies to this data collection.
circular
Is this the acuisition dimension for the data collection?.
false
The spectral width for data collection in units of axis_unit.
10.4
The spectrometer frequency for data collection in MHz, as used to calculate folding.
500.139
The value of the first point collected along this dimension,
before any truncation, in units of axis_unit.
9.810
The index for the dimension.
1
The data items in the NEF_SPECTRUM_DIMENSION_TRANSFER category describe the magnetisation transfer between dimensions.
Example 1
<mmcif_nef:nef_spectrum_dimension_transferCategory>
<mmcif_nef:nef_spectrum_dimension_transfer dimension_1="1" dimension_2="2">
<mmcif_nef:is_indirect>false</mmcif_nef:is_indirect>
<mmcif_nef:transfer_type>onebond</mmcif_nef:transfer_type>
</mmcif_nef:nef_spectrum_dimension_transfer>
<mmcif_nef:nef_spectrum_dimension_transfer dimension_1="1" dimension_2="3">
<mmcif_nef:is_indirect>false</mmcif_nef:is_indirect>
<mmcif_nef:transfer_type>through-space</mmcif_nef:transfer_type>
</mmcif_nef:nef_spectrum_dimension_transfer>
</mmcif_nef:nef_spectrum_dimension_transferCategory>
A flag defining whether the magnetisation transfer is indirect,
i.e. relayed through other, more short-range transfer steps in addition to the main transfer_type..
false
The type of magnetisation transfer between spectrum dimensions. Allowed values are:
- onebond: Any transfer that connects only directly bonded atoms in this experiment
- jcoupling: Transfer via direct J coupling over one or more bonds
- jmultibond: Transfer via direct J coupling over multiple bonds
- relayed: Transfer via multiple successive J coupling steps (TOCSY, relay, ...)
- relayed-alternate: Relayed transfer, where peaks from an odd resp. even number of transfer steps have opposite sign
- through-space: Any transfer that does not go through the covalent bonded skeleton (NOESY, ROESY, ... but also J coupling through hydrogen bonds)
onebond
The identifier for the first dimension in the transfer pair.
1
The identifier for the second dimension in the transfer pair.
2