Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_30121_5kk3.nef |
Input source #2: Coordindates | 5kk3.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
--------10--------20--------30--------40--
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
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DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
Entity_assembly_ID (NMR): B vs Auth_asym_ID (model): B--------10--------20--------30--------40--
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
||||||||||||||||||||||||||||||||||||||||||
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
Entity_assembly_ID (NMR): C vs Auth_asym_ID (model): C--------10--------20--------30--------40--
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
||||||||||||||||||||||||||||||||||||||||||
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
Entity_assembly_ID (NMR): D vs Auth_asym_ID (model): D--------10--------20--------30--------40--
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
||||||||||||||||||||||||||||||||||||||||||
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
Entity_assembly_ID (NMR): E vs Auth_asym_ID (model): E--------10--------20--------30--------40--
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
||||||||||||||||||||||||||||||||||||||||||
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
Entity_assembly_ID (NMR): F vs Auth_asym_ID (model): F--------10--------20--------30--------40--
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
||||||||||||||||||||||||||||||||||||||||||
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
Entity_assembly_ID (NMR): G vs Auth_asym_ID (model): G--------10--------20--------30--------40--
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
||||||||||||||||||||||||||||||||||||||||||
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
Entity_assembly_ID (NMR): H vs Auth_asym_ID (model): H--------10--------20--------30--------40--
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
||||||||||||||||||||||||||||||||||||||||||
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
Entity_assembly_ID (NMR): I vs Auth_asym_ID (model): I--------10--------20--------30--------40--
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
||||||||||||||||||||||||||||||||||||||||||
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
Entity_assembly_ID (NMR): J vs Auth_asym_ID (model): J--------10--------20--------30--------40--
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
||||||||||||||||||||||||||||||||||||||||||
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
Entity_assembly_ID (NMR): K vs Auth_asym_ID (model): K--------10--------20--------30--------40--
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
||||||||||||||||||||||||||||||||||||||||||
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
Entity_assembly_ID (NMR): L vs Auth_asym_ID (model): L--------10--------20--------30--------40--
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
||||||||||||||||||||||||||||||||||||||||||
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
Entity_assembly_ID (NMR): M vs Auth_asym_ID (model): M--------10--------20--------30--------40--
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
||||||||||||||||||||||||||||||||||||||||||
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A--------10--------20--------30--------40--
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
||||||||||||||||||||||||||||||||||||||||||
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A--------10--------20--------30--------40--
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
||||||||||||||||||||||||||||||||||||||||||
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A--------10--------20--------30--------40--
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
||||||||||||||||||||||||||||||||||||||||||
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A--------10--------20--------30--------40--
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
||||||||||||||||||||||||||||||||||||||||||
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A--------10--------20--------30--------40--
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
||||||||||||||||||||||||||||||||||||||||||
DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|
A | A | 42 | 0 | 0 | 100.0 |
B | B | 42 | 0 | 0 | 100.0 |
C | C | 42 | 0 | 0 | 100.0 |
D | D | 42 | 0 | 0 | 100.0 |
E | E | 42 | 0 | 0 | 100.0 |
F | F | 42 | 0 | 0 | 100.0 |
G | G | 42 | 0 | 0 | 100.0 |
H | H | 42 | 0 | 0 | 100.0 |
I | I | 42 | 0 | 0 | 100.0 |
J | J | 42 | 0 | 0 | 100.0 |
K | K | 42 | 0 | 0 | 100.0 |
L | L | 42 | 0 | 0 | 100.0 |
M | M | 42 | 0 | 0 | 100.0 |
A | A | 42 | 0 | 0 | 100.0 |
A | A | 42 | 0 | 0 | 100.0 |
A | A | 42 | 0 | 0 | 100.0 |
A | A | 42 | 0 | 0 | 100.0 |
A | A | 42 | 0 | 0 | 100.0 |
Content subtype: combined_30121_5kk3.nef
# | Content subtype | Saveframe | Status | # of rows (sets) | Experiment type | Sequence coverage (%) |
---|
1 | Assigned chemical shifts | assigned_chemical_shifts_1 | Warning | 152 | | 66.7 (chain: A, length: 42) |
1 | Distance restraints | DYANA/DIANA_distance_constraints_4 | Warning | 514 (1) | undefined | 66.7 (chain: A, length: 42), 11.9 (chain: K, length: 42) |
1 | Dihedral angle restraints | DYANA/DIANA_dihedral_3 | OK | 27 (27) | . | 47.6 (chain: A, length: 42) |
Assigned chemical shifts
- Saveframe: assigned_chemical_shifts_1
- Total number of assignments
- 13C chemical shifts: 123
- 15N chemical shifts: 29
- Completeness of assignments
- Entity_assemble_ID: A
- Excluded Atom_ID in statistics
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|
15 | GLN | CD | 178.727 |
19 | PHE | CG | 138.325 |
20 | PHE | CG | 140.987 |
22 | GLU | CD | 183.776 |
23 | ASP | CG | 179.94 |
28 | LYS | NZ | 33.326 |
- All atoms
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
13C chemical shifts | 186 | 118 | 63.4 |
15N chemical shifts | 45 | 28 | 62.2 |
- Backbone atoms
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
13C chemical shifts | 84 | 56 | 66.7 |
15N chemical shifts | 42 | 27 | 64.3 |
- Side chain atoms
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
13C chemical shifts | 102 | 62 | 60.8 |
15N chemical shifts | 3 | 1 | 33.3 |
- Methyl group atoms
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
13C chemical shifts | 27 | 23 | 85.2 |
- Aromatic group atoms
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
13C chemical shifts | 25 | 6 | 24.0 |
- Rotameric state of ILE , LEU, and VAL
- A:17:LEU, CD1: 22.396 ppm, CD2: 25.433 ppm
- Rotameric_state (pred. by CS): gauche+ 80.4%, trans 19.6%, gauche- 0.0%
- Rotameric_state (coordinates): gauche-
- A:18:VAL, CG1: 20.309 ppm, CG2: None ppm
- Rotameric_state (pred. by CS): gauche+ 47.5%, trans 29.7%, gauche- 22.8%
- Rotameric_state (coordinates): unspecified gauche+ 0.0%, trans 50.0%, gauche- 50.0%
- A:24:VAL, CG1: 20.353 ppm, CG2: 22.549 ppm
- Rotameric_state (pred. by CS): gauche+ 48.6%, trans 41.6%, gauche- 9.9%
- Rotameric_state (coordinates): gauche-
- A:31:ILE, CD1: 14.004 ppm
- Rotameric_state (pred. by CS): gauche+ 4.0%, trans 81.5%, gauche- 14.5%
- Rotameric_state (coordinates): gauche-
- A:32:ILE, CD1: 14.096 ppm
- Rotameric_state (pred. by CS): gauche+ 4.1%, trans 83.1%, gauche- 12.8%
- Rotameric_state (coordinates): trans
- A:34:LEU, CD1: 20.968 ppm, CD2: 25.971 ppm
- Rotameric_state (pred. by CS): gauche+ 87.1%, trans 12.9%, gauche- 0.0%
- Rotameric_state (coordinates): gauche-
- A:36:VAL, CG1: 19.454 ppm, CG2: 21.191 ppm
- Rotameric_state (pred. by CS): gauche+ 63.0%, trans 23.3%, gauche- 13.7%
- Rotameric_state (coordinates): unspecified gauche+ 40.0%, trans 40.0%, gauche- 20.0%
- A:39:VAL, CG1: 20.277 ppm, CG2: 21.032 ppm
- Rotameric_state (pred. by CS): gauche+ 52.3%, trans 27.1%, gauche- 20.7%
- Rotameric_state (coordinates): trans
- A:40:VAL, CG1: 20.36 ppm, CG2: 20.736 ppm
- Rotameric_state (pred. by CS): gauche+ 50.7%, trans 24.9%, gauche- 24.3%
- Rotameric_state (coordinates): gauche+
- A:41:ILE, CD1: 14.257 ppm
- Rotameric_state (pred. by CS): gauche+ 4.2%, trans 85.9%, gauche- 9.9%
- Rotameric_state (coordinates): unspecified gauche+ 40.0%, trans 40.0%, gauche- 20.0%
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S2 and NMR RMSD)
Distance restraints
- Saveframe: DYANA/DIANA_distance_constraints_4
- Total number of restraints: 514
- Sequential restraints, | i - j | = 1 : 264
- Backbone-backbone: 86
- Backbone-side chain: 140
- Side chain-side chain: 38
- Medium range restraints, 1 < | i - j | < 5 : 93
- Backbone-backbone: 28
- Backbone-side chain: 55
- Side chain-side chain: 10
- Long range restraints, | i - j | >= 5 : 104
- Inter-chain restraints: 37
- Symmetric restraints: 16
- Weight of restraints: 1.0 (514)
- Sequential restraints, | i - j | = 1 : 1.0 (264)
- Backbone-backbone: 1.0 (86)
- Backbone-side chain: 1.0 (140)
- Side chain-side chain: 1.0 (38)
- Medium range restraints, 1 < | i - j | < 5 : 1.0 (93)
- Backbone-backbone: 1.0 (28)
- Backbone-side chain: 1.0 (55)
- Side chain-side chain: 1.0 (10)
- Long range restraints, | i - j | >= 5 : 1.0 (104)
- Inter-chain restraints: 1.0 (37)
- Symmetric restraints: 1.0 (16)
- Potential type of restraints: upper-bound-parabolic (514)
- Sequential restraints, | i - j | = 1 : upper-bound-parabolic (264)
- Backbone-backbone: upper-bound-parabolic (86)
- Backbone-side chain: upper-bound-parabolic (140)
- Side chain-side chain: upper-bound-parabolic (38)
- Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (93)
- Backbone-backbone: upper-bound-parabolic (28)
- Backbone-side chain: upper-bound-parabolic (55)
- Side chain-side chain: upper-bound-parabolic (10)
- Long range restraints, | i - j | >= 5 : upper-bound-parabolic (104)
- Inter-chain restraints: upper-bound-parabolic (37)
- Symmetric restraints: upper-bound-parabolic (16)
- Range of distance target values: 4.7, 12.0 (Å)
- Histogram of distance target values
- Distance restraints per residue
- Chain_ID: A
- Chain_ID: B
None - Chain_ID: C
None - Chain_ID: D
None - Chain_ID: E
None - Chain_ID: F
None - Chain_ID: G
None - Chain_ID: H
None - Chain_ID: I
None - Chain_ID: J
None - Chain_ID: K
- Chain_ID: L
None - Chain_ID: M
None - Chain_ID: N
None - Chain_ID: O
None - Chain_ID: P
None - Chain_ID: Q
None - Chain_ID: R
None
- Distance restraints on contact map
- Chain_ID_1: A - Chain_ID_2: A
Dihedral angle restraints
- Saveframe: DYANA/DIANA_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
- Entity_assembly_ID: A, Chain length: 42, Sequence coverage: 47.6%
- Total number of restraints: 27
- Phi angle constraints: 14
- Psi angle constraints: 13
- Total number of restraints per polymer type: 27
- Weight of restraints: 1.0 (27)
- Phi angle constraints: 1.0 (14)
- Psi angle constraints: 1.0 (13)
- Potential type of restraints: square-well-parabolic (27)
- Phi angle constraints: square-well-parabolic (14)
- Psi angle constraints: square-well-parabolic (13)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue