Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts | combined_19157_3zpk.nef |
Input source #2: Coordindates | 3zpk.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 | Error |
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
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Entity_assembly_ID (NMR): B vs Auth_asym_ID (model): B--------10-
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Entity_assembly_ID (NMR): C vs Auth_asym_ID (model): C--------10-
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Entity_assembly_ID (NMR): D vs Auth_asym_ID (model): D--------10-
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Entity_assembly_ID (NMR): E vs Auth_asym_ID (model): E--------10-
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Entity_assembly_ID (NMR): F vs Auth_asym_ID (model): F--------10-
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Entity_assembly_ID (NMR): G vs Auth_asym_ID (model): G--------10-
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Entity_assembly_ID (NMR): H vs Auth_asym_ID (model): H--------10-
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Entity_assembly_ID (NMR): I vs Auth_asym_ID (model): I--------10-
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Entity_assembly_ID (NMR): J vs Auth_asym_ID (model): J--------10-
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Entity_assembly_ID (NMR): K vs Auth_asym_ID (model): K--------10-
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Entity_assembly_ID (NMR): L vs Auth_asym_ID (model): L--------10-
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Entity_assembly_ID (NMR): M vs Auth_asym_ID (model): M--------10-
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Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A--------10-
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Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A--------10-
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Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A--------10-
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Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
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A | A | 11 | 0 | 0 | 100.0 |
B | B | 11 | 0 | 0 | 100.0 |
C | C | 11 | 0 | 0 | 100.0 |
D | D | 11 | 0 | 0 | 100.0 |
E | E | 11 | 0 | 0 | 100.0 |
F | F | 11 | 0 | 0 | 100.0 |
G | G | 11 | 0 | 0 | 100.0 |
H | H | 11 | 0 | 0 | 100.0 |
I | I | 11 | 0 | 0 | 100.0 |
J | J | 11 | 0 | 0 | 100.0 |
K | K | 11 | 0 | 0 | 100.0 |
L | L | 11 | 0 | 0 | 100.0 |
M | M | 11 | 0 | 0 | 100.0 |
A | A | 11 | 0 | 0 | 100.0 |
A | A | 11 | 0 | 0 | 100.0 |
A | A | 11 | 0 | 0 | 100.0 |
Content subtype: combined_19157_3zpk.nef
# | Content subtype | Saveframe | Status | # of rows | Experiment type | Sequence coverage (%) |
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1 | Assigned chemical shifts | assigned_chem_shift_list | Warning | 62 | | 100.0 (chain: A, length: 11) |
Assigned chemical shifts
- Saveframe: assigned_chem_shift_list
- Total number of assignments
- 13C chemical shifts: 52
- 15N chemical shifts: 10
- Completeness of assignments
- Entity_assemble_ID: A
- Excluded Atom_ID in statistics
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
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1 | TYR | CG | 124.5 |
1 | TYR | CZ | 160.0 |
9 | PRO | N | 135.8 |
10 | TYR | CG | 128.7 |
10 | TYR | CZ | 157.4 |
- All atoms
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
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13C chemical shifts | 53 | 48 | 90.6 |
15N chemical shifts | 10 | 9 | 90.0 |
- Backbone atoms
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
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13C chemical shifts | 22 | 22 | 100.0 |
15N chemical shifts | 10 | 9 | 90.0 |
- Side chain atoms
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
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13C chemical shifts | 31 | 26 | 83.9 |
- Methyl group atoms
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
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13C chemical shifts | 9 | 9 | 100.0 |
- Aromatic group atoms
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
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13C chemical shifts | 8 | 4 | 50.0 |
- Peptide bond of PRO
- A:9:PRO, CB: 32.6 ppm, CG: 28.0 ppm
- Peptide_bond (pred. by CS): trans
- Peptide_bond (coordinates): trans
- Rotameric state of ILE , LEU, and VAL
- A:3:ILE, CD1: 14.6 ppm
- Rotameric_state (pred. by CS): gauche+ 4.5%, trans 91.8%, gauche- 3.6%
- Rotameric_state (coordinates): trans
- A:6:LEU, CD1: 23.9 ppm, CD2: 28.2 ppm
- Rotameric_state (pred. by CS): gauche+ 93.0%, trans 7.0%, gauche- 0.0%
- Rotameric_state (coordinates): gauche+
- A:7:LEU, CD1: 25.3 ppm, CD2: 27.7 ppm
- Rotameric_state (pred. by CS): gauche+ 74.0%, trans 26.0%, gauche- 0.0%
- Rotameric_state (coordinates): trans
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S2 and NMR RMSD)