Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_30553_6nhw.nef |
Input source #2: Coordindates | 6nhw.cif |
Diamagnetism of the molecular assembly | True (excluding Oxygen atoms) |
Whether the assembly has a disulfide bond | None |
Whether the assembly has a other bond | None |
Whether the assembly contains a cyclic polymer | None |
Overall data processing status | Warning |
Disulfide bonds
None
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
None
Non-standard residues
None
Sequence alignments
- Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A
---210-----220-------230-------240--
MPGSLSGIIIGVTVAAVVLIVAVFVCKSLLWKKVLP
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MPGSLSGIIIGVTVAAVVLIVAVFVCKSLLWKKVLP
--------10--------20--------30------
Entity_assembly_ID (NMR): B vs Auth_asym_ID (model): B---210-----220-------230-------240--
MPGSLSGIIIGVTVAAVVLIVAVFVCKSLLWKKVLP
||||||||||||||||||||||||||||||||||||
MPGSLSGIIIGVTVAAVVLIVAVFVCKSLLWKKVLP
--------10--------20--------30------
Entity_assembly_ID (NMR): C vs Auth_asym_ID (model): C---210-----220-------230-------240--
MPGSLSGIIIGVTVAAVVLIVAVFVCKSLLWKKVLP
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MPGSLSGIIIGVTVAAVVLIVAVFVCKSLLWKKVLP
--------10--------20--------30------
Entity_assembly_ID (NMR): D vs Auth_asym_ID (model): D---210-----220-------230-------240--
MPGSLSGIIIGVTVAAVVLIVAVFVCKSLLWKKVLP
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MPGSLSGIIIGVTVAAVVLIVAVFVCKSLLWKKVLP
--------10--------20--------30------
Entity_assembly_ID (NMR): E vs Auth_asym_ID (model): E---210-----220-------230-------240--
MPGSLSGIIIGVTVAAVVLIVAVFVCKSLLWKKVLP
||||||||||||||||||||||||||||||||||||
MPGSLSGIIIGVTVAAVVLIVAVFVCKSLLWKKVLP
--------10--------20--------30------
Entity_assembly_ID (NMR): F vs Auth_asym_ID (model): F---210-----220-------230-------240--
MPGSLSGIIIGVTVAAVVLIVAVFVCKSLLWKKVLP
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MPGSLSGIIIGVTVAAVVLIVAVFVCKSLLWKKVLP
--------10--------20--------30------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|
A | A | 36 | 0 | 0 | 100.0 |
B | B | 36 | 0 | 0 | 100.0 |
C | C | 36 | 0 | 0 | 100.0 |
D | D | 36 | 0 | 0 | 100.0 |
E | E | 36 | 0 | 0 | 100.0 |
F | F | 36 | 0 | 0 | 100.0 |
Content subtype: combined_30553_6nhw.nef
# | Content subtype | Saveframe | Status | # of rows (sets) | Experiment type | Sequence coverage (%) |
---|
1 | Assigned chemical shifts | assigned_chemical_shifts_1 | OK | 130 | | 91.7 (chain: A, length: 36) |
1 | Distance restraints | CNS/XPLOR_distance_constraints_2 | OK | 846 (1) | noe | 80.6 (chain: A, length: 36), 80.6 (chain: B, length: 36), 80.6 (chain: C, length: 36), 80.6 (chain: D, length: 36), 80.6 (chain: E, length: 36), 80.6 (chain: F, length: 36) |
1 | Dihedral angle restraints | CNS/XPLOR_dihedral_3 | OK | 336 (336) | . | 88.9 (chain: A, length: 36), 88.9 (chain: B, length: 36), 88.9 (chain: C, length: 36), 88.9 (chain: D, length: 36), 88.9 (chain: E, length: 36), 88.9 (chain: F, length: 36) |
Assigned chemical shifts
- Saveframe: assigned_chemical_shifts_1
- Total number of assignments
- 13C chemical shifts: 66
- 1H chemical shifts: 32
- 15N chemical shifts: 32
- Completeness of assignments
- Entity_assemble_ID: A
- All atoms
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
13C chemical shifts | 174 | 66 | 37.9 |
1H chemical shifts | 211 | 32 | 15.2 |
15N chemical shifts | 35 | 32 | 91.4 |
- Backbone atoms
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
13C chemical shifts | 72 | 66 | 91.7 |
1H chemical shifts | 73 | 32 | 43.8 |
15N chemical shifts | 34 | 32 | 94.1 |
- Side chain atoms
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
13C chemical shifts | 102 | 0 | 0.0 |
1H chemical shifts | 138 | 0 | 0.0 |
15N chemical shifts | 1 | 0 | 0.0 |
- Methyl group atoms
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
13C chemical shifts | 39 | 0 | 0.0 |
1H chemical shifts | 39 | 0 | 0.0 |
- Aromatic group atoms
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
13C chemical shifts | 10 | 0 | 0.0 |
1H chemical shifts | 11 | 0 | 0.0 |
15N chemical shifts | 1 | 0 | 0.0 |
- Redox state of CYS
- A:232:CYS, CA: 63.53 ppm, CB: None ppm
- Redox_state (pred. by CS): oxidized 1.7%, reduced 98.3%
- Disulfide_bond (coordinates): False, Other_bond (coordinates): False
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S2 and NMR RMSD)
Distance restraints
- Saveframe: CNS/XPLOR_distance_constraints_2
---210-----220-------230-------240--
MPGSLSGIIIGVTVAAVVLIVAVFVCKSLLWKKVLP
|||||||||||||||||||||||||| |||
....LSGIIIGVTVAAVVLIVAVFVCKSLL.KKV
---210-----220-------230-------240
- Entity_assembly_ID: C, Chain length: 36, Sequence coverage: 80.6%
---210-----220-------230-------240--
MPGSLSGIIIGVTVAAVVLIVAVFVCKSLLWKKVLP
|||||||||||||||||||||||||| |||
....LSGIIIGVTVAAVVLIVAVFVCKSLL.KKV
---210-----220-------230-------240
- Entity_assembly_ID: D, Chain length: 36, Sequence coverage: 80.6%
---210-----220-------230-------240--
MPGSLSGIIIGVTVAAVVLIVAVFVCKSLLWKKVLP
|||||||||||||||||||||||||| |||
....LSGIIIGVTVAAVVLIVAVFVCKSLL.KKV
---210-----220-------230-------240
- Entity_assembly_ID: E, Chain length: 36, Sequence coverage: 80.6%
---210-----220-------230-------240--
MPGSLSGIIIGVTVAAVVLIVAVFVCKSLLWKKVLP
|||||||||||||||||||||||||| |||
....LSGIIIGVTVAAVVLIVAVFVCKSLL.KKV
---210-----220-------230-------240
- Entity_assembly_ID: F, Chain length: 36, Sequence coverage: 80.6%
---210-----220-------230-------240--
MPGSLSGIIIGVTVAAVVLIVAVFVCKSLLWKKVLP
|||||||||||||||||||||||||| |||
....LSGIIIGVTVAAVVLIVAVFVCKSLL.KKV
---210-----220-------230-------240
- Total number of restraints: 845
- Intra-residue restraints, i = j : 168
- Sequential restraints, | i - j | = 1 : 294
- Backbone-backbone: 282
- Backbone-side chain: 12
- Medium range restraints, 1 < | i - j | < 5 : 317
- Backbone-backbone: 126
- Backbone-side chain: 155
- Side chain-side chain: 36
- Inter-chain restraints: 2
- Symmetric restraints: 64
- Weight of restraints: 1.0 (845)
- Intra-residue restraints, i = j : 1.0 (168)
- Sequential restraints, | i - j | = 1 : 1.0 (294)
- Backbone-backbone: 1.0 (282)
- Backbone-side chain: 1.0 (12)
- Medium range restraints, 1 < | i - j | < 5 : 1.0 (317)
- Backbone-backbone: 1.0 (126)
- Backbone-side chain: 1.0 (155)
- Side chain-side chain: 1.0 (36)
- Inter-chain restraints: 1.0 (2)
- Symmetric restraints: 1.0 (64)
- Potential type of restraints: square-well-parabolic (845)
- Intra-residue restraints, i = j : square-well-parabolic (168)
- Sequential restraints, | i - j | = 1 : square-well-parabolic (294)
- Backbone-backbone: square-well-parabolic (282)
- Backbone-side chain: square-well-parabolic (12)
- Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (317)
- Backbone-backbone: square-well-parabolic (126)
- Backbone-side chain: square-well-parabolic (155)
- Side chain-side chain: square-well-parabolic (36)
- Inter-chain restraints: square-well-parabolic (2)
- Symmetric restraints: square-well-parabolic (64)
- Range of distance target values: 2.0, 4.0 (Ã…)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
- Chain_ID: A
- Chain_ID: B
- Chain_ID: C
- Chain_ID: D
- Chain_ID: E
- Chain_ID: F
- Distance restraints on contact map
- Chain_ID_1: A - Chain_ID_2: A
- Chain_ID_1: B - Chain_ID_2: B
- Chain_ID_1: C - Chain_ID_2: C
- Chain_ID_1: D - Chain_ID_2: D
- Chain_ID_1: E - Chain_ID_2: E
- Chain_ID_1: F - Chain_ID_2: F
- Chain_ID_1: A - Chain_ID_2: B
- Chain_ID_1: A - Chain_ID_2: C
- Chain_ID_1: A - Chain_ID_2: D
- Chain_ID_1: A - Chain_ID_2: E
None
- Chain_ID_1: A - Chain_ID_2: F
None
- Chain_ID_1: B - Chain_ID_2: C
- Chain_ID_1: B - Chain_ID_2: D
None
- Chain_ID_1: B - Chain_ID_2: E
None
- Chain_ID_1: B - Chain_ID_2: F
None
- Chain_ID_1: C - Chain_ID_2: D
None
- Chain_ID_1: C - Chain_ID_2: E
None
- Chain_ID_1: C - Chain_ID_2: F
None
- Chain_ID_1: D - Chain_ID_2: E
- Chain_ID_1: D - Chain_ID_2: F
- Chain_ID_1: E - Chain_ID_2: F
Dihedral angle restraints
- Saveframe: CNS/XPLOR_dihedral_3
---210-----220-------230-------240--
MPGSLSGIIIGVTVAAVVLIVAVFVCKSLLWKKVLP
|||||||||||||||||||||||||||| ||||
...SLSGIIIGVTVAAVVLIVAVFVCKSLLW.KVLP
- Entity_assembly_ID: C, Chain length: 36, Sequence coverage: 88.9%
---210-----220-------230-------240--
MPGSLSGIIIGVTVAAVVLIVAVFVCKSLLWKKVLP
|||||||||||||||||||||||||||| ||||
...SLSGIIIGVTVAAVVLIVAVFVCKSLLW.KVLP
- Entity_assembly_ID: D, Chain length: 36, Sequence coverage: 88.9%
---210-----220-------230-------240--
MPGSLSGIIIGVTVAAVVLIVAVFVCKSLLWKKVLP
|||||||||||||||||||||||||||| ||||
...SLSGIIIGVTVAAVVLIVAVFVCKSLLW.KVLP
- Entity_assembly_ID: E, Chain length: 36, Sequence coverage: 88.9%
---210-----220-------230-------240--
MPGSLSGIIIGVTVAAVVLIVAVFVCKSLLWKKVLP
|||||||||||||||||||||||||||| ||||
...SLSGIIIGVTVAAVVLIVAVFVCKSLLW.KVLP
- Entity_assembly_ID: F, Chain length: 36, Sequence coverage: 88.9%
---210-----220-------230-------240--
MPGSLSGIIIGVTVAAVVLIVAVFVCKSLLWKKVLP
|||||||||||||||||||||||||||| ||||
...SLSGIIIGVTVAAVVLIVAVFVCKSLLW.KVLP
- Total number of restraints: 336
- Phi angle constraints: 168
- Psi angle constraints: 168
- Total number of restraints per polymer type: 336
- Weight of restraints: 1.0 (336)
- Phi angle constraints: 1.0 (168)
- Psi angle constraints: 1.0 (168)
- Potential type of restraints: square-well-parabolic (336)
- Phi angle constraints: square-well-parabolic (168)
- Psi angle constraints: square-well-parabolic (168)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
- Chain_ID: A
- Chain_ID: B
- Chain_ID: C
- Chain_ID: D
- Chain_ID: E
- Chain_ID: F