Properties
| Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_34178_6eka.nef |
| Input source #2: Coordindates | 6eka.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-------250-------260-------270-------280-----
MKTLSATRACRTGQKFGEMKTDDHSIAMQGIVGVAQPGVDQSFGSLTTTKSSRAFQGQMDAGSFSNLFSKLEHHHHHH
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MKTLSATRACRTGQKFGEMKTDDHSIAMQGIVGVAQPGVDQSFGSLTTTKSSRAFQGQMDAGSFSNLFSKLEHHHHHH
--------10--------20--------30--------40--------50--------60--------70--------
Entity_assembly_ID (NMR): B vs Auth_asym_ID (model): B--210-----220-------230-------240-------250-------260-------270-------280-----
MKTLSATRACRTGQKFGEMKTDDHSIAMQGIVGVAQPGVDQSFGSLTTTKSSRAFQGQMDAGSFSNLFSKLEHHHHHH
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MKTLSATRACRTGQKFGEMKTDDHSIAMQGIVGVAQPGVDQSFGSLTTTKSSRAFQGQMDAGSFSNLFSKLEHHHHHH
--------10--------20--------30--------40--------50--------60--------70--------
Entity_assembly_ID (NMR): C vs Auth_asym_ID (model): C--210-----220-------230-------240-------250-------260-------270-------280-----
MKTLSATRACRTGQKFGEMKTDDHSIAMQGIVGVAQPGVDQSFGSLTTTKSSRAFQGQMDAGSFSNLFSKLEHHHHHH
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MKTLSATRACRTGQKFGEMKTDDHSIAMQGIVGVAQPGVDQSFGSLTTTKSSRAFQGQMDAGSFSNLFSKLEHHHHHH
--------10--------20--------30--------40--------50--------60--------70--------
Entity_assembly_ID (NMR): D vs Auth_asym_ID (model): D--210-----220-------230-------240-------250-------260-------270-------280-----
MKTLSATRACRTGQKFGEMKTDDHSIAMQGIVGVAQPGVDQSFGSLTTTKSSRAFQGQMDAGSFSNLFSKLEHHHHHH
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MKTLSATRACRTGQKFGEMKTDDHSIAMQGIVGVAQPGVDQSFGSLTTTKSSRAFQGQMDAGSFSNLFSKLEHHHHHH
--------10--------20--------30--------40--------50--------60--------70--------
Entity_assembly_ID (NMR): E vs Auth_asym_ID (model): E--210-----220-------230-------240-------250-------260-------270-------280-----
MKTLSATRACRTGQKFGEMKTDDHSIAMQGIVGVAQPGVDQSFGSLTTTKSSRAFQGQMDAGSFSNLFSKLEHHHHHH
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MKTLSATRACRTGQKFGEMKTDDHSIAMQGIVGVAQPGVDQSFGSLTTTKSSRAFQGQMDAGSFSNLFSKLEHHHHHH
--------10--------20--------30--------40--------50--------60--------70--------
Chain assignments
| Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
|---|
| A | A | 78 | 0 | 0 | 100.0 |
| B | B | 78 | 0 | 0 | 100.0 |
| C | C | 78 | 0 | 0 | 100.0 |
| D | D | 78 | 0 | 0 | 100.0 |
| E | E | 78 | 0 | 0 | 100.0 |
Content subtype: combined_34178_6eka.nef
| # | Content subtype | Saveframe | Status | # of rows (sets) | Experiment type | Sequence coverage (%) |
|---|
| 1 | Assigned chemical shifts | assigned_chemical_shifts_1 | Warning | 444 | | 62.8 (chain: A, length: 78) |
| 1 | Distance restraints | CNS/XPLOR_distance_constraints_4 | OK | 1027 (1) | noe | 47.4 (chain: A, length: 78), 48.7 (chain: B, length: 78), 48.7 (chain: C, length: 78), 48.7 (chain: D, length: 78), 47.4 (chain: E, length: 78) |
| 2 | Distance restraints | CNS/XPLOR_distance_constraints_3 | OK | 234 (1) | hbond | 32.1 (chain: A, length: 78), 43.6 (chain: B, length: 78), 43.6 (chain: C, length: 78), 43.6 (chain: D, length: 78), 33.3 (chain: E, length: 78) |
| 1 | Dihedral angle restraints | CNS/XPLOR_dihedral_2 | OK | 340 (340) | . | 60.3 (chain: A, length: 78), 60.3 (chain: B, length: 78), 60.3 (chain: C, length: 78), 60.3 (chain: D, length: 78), 60.3 (chain: E, length: 78) |
Assigned chemical shifts
- Saveframe: assigned_chemical_shifts_1
- Total number of assignments
- 1H chemical shifts: 220
- 13C chemical shifts: 179
- 15N chemical shifts: 45
- Completeness of assignments
- Entity_assemble_ID: A
- Excluded Atom_ID in statistics
| Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
|---|
| 221 | GLN | CD | 178.476 |
| 229 | ASP | CG | 179.267 |
| 230 | ASP | CG | 180.766 |
| 236 | GLN | CD | 179.164 |
| 263 | GLN | CD | 177.577 |
| 267 | ASP | CG | 181.138 |
- All atoms
| Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
|---|
| 1H chemical shifts | 448 | 220 | 49.1 |
| 13C chemical shifts | 335 | 173 | 51.6 |
| 15N chemical shifts | 87 | 45 | 51.7 |
- Backbone atoms
| Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
|---|
| 1H chemical shifts | 163 | 97 | 59.5 |
| 13C chemical shifts | 156 | 94 | 60.3 |
| 15N chemical shifts | 77 | 45 | 58.4 |
- Side chain atoms
| Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
|---|
| 1H chemical shifts | 285 | 123 | 43.2 |
| 13C chemical shifts | 179 | 79 | 44.1 |
| 15N chemical shifts | 10 | 0 | 0.0 |
- Methyl group atoms
| Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
|---|
| 1H chemical shifts | 35 | 19 | 54.3 |
| 13C chemical shifts | 35 | 19 | 54.3 |
- Aromatic group atoms
| Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
|---|
| 1H chemical shifts | 39 | 0 | 0.0 |
| 13C chemical shifts | 39 | 0 | 0.0 |
- Rotameric state of ILE , LEU, and VAL
- A:233:ILE, CD1: 14.217 ppm
- Rotameric_state (pred. by CS): gauche+ 4.2%, trans 85.2%, gauche- 10.6%
- Rotameric_state (coordinates): unspecified gauche+ 40.0%, trans 40.0%, gauche- 20.0%
- A:238:ILE, CD1: 15.127 ppm
- Rotameric_state (pred. by CS): gauche+ 4.7%, trans 95.3%, gauche- 0.0%
- Rotameric_state (coordinates): trans
- A:239:VAL, CG1: 21.026 ppm, CG2: 23.374 ppm
- Rotameric_state (pred. by CS): gauche+ 36.7%, trans 55.5%, gauche- 7.8%
- Rotameric_state (coordinates): trans
- A:253:LEU, CD1: 26.275 ppm, CD2: 26.381 ppm
- Rotameric_state (pred. by CS): gauche+ 51.1%, trans 48.9%, gauche- 0.0%
- Rotameric_state (coordinates): gauche+
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S2 and NMR RMSD)
Distance restraints
- Saveframe: CNS/XPLOR_distance_constraints_4
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
- Entity_assembly_ID: A, Chain length: 78, Sequence coverage: 47.4%
- Entity_assembly_ID: B, Chain length: 78, Sequence coverage: 48.7%
- Entity_assembly_ID: C, Chain length: 78, Sequence coverage: 48.7%
- Entity_assembly_ID: D, Chain length: 78, Sequence coverage: 48.7%
- Entity_assembly_ID: E, Chain length: 78, Sequence coverage: 47.4%
- Total number of restraints: 1027
- Medium range restraints, 1 < | i - j | < 5 : 175
- Backbone-backbone: 35
- Backbone-side chain: 95
- Side chain-side chain: 45
- Long range restraints, | i - j | >= 5 : 720
- Symmetric restraints: 132
- Weight of restraints: 1.0 (1027)
- Medium range restraints, 1 < | i - j | < 5 : 1.0 (175)
- Backbone-backbone: 1.0 (35)
- Backbone-side chain: 1.0 (95)
- Side chain-side chain: 1.0 (45)
- Long range restraints, | i - j | >= 5 : 1.0 (720)
- Symmetric restraints: 1.0 (132)
- Potential type of restraints: square-well-parabolic (1027)
- Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (175)
- Backbone-backbone: square-well-parabolic (35)
- Backbone-side chain: square-well-parabolic (95)
- Side chain-side chain: square-well-parabolic (45)
- Long range restraints, | i - j | >= 5 : square-well-parabolic (720)
- Symmetric restraints: square-well-parabolic (132)
- Range of distance target values: 5.15, 5.15 (Å)
- Distance restraints per residue
- Chain_ID: A
- Chain_ID: B
- Chain_ID: C
- Chain_ID: D
- Chain_ID: E
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_3
- Status: OK
- Experiment type: hbond
- Sequence coverage of experimental data
- Entity_assembly_ID: A, Chain length: 78, Sequence coverage: 32.1%
- Entity_assembly_ID: B, Chain length: 78, Sequence coverage: 43.6%
- Entity_assembly_ID: C, Chain length: 78, Sequence coverage: 43.6%
- Entity_assembly_ID: D, Chain length: 78, Sequence coverage: 43.6%
- Entity_assembly_ID: E, Chain length: 78, Sequence coverage: 33.3%
- Total number of restraints: 234
- Total hydrogen bond restraints: 234
- Weight of restraints: 1.0 (234)
- Total hydrogen bond restraints: 1.0 (234)
- Potential type of restraints: square-well-parabolic (234)
- Total hydrogen bond restraints: square-well-parabolic (234)
- Range of distance target values: 1.95, 2.95 (Å)
- Histogram of distance target values
- Distance restraints per residue
- Chain_ID: A
- Chain_ID: B
- Chain_ID: C
- Chain_ID: D
- Chain_ID: E
- Distance restraints on contact map
Dihedral angle restraints
- Saveframe: CNS/XPLOR_dihedral_2
--210-----220-------230-------240-------250-------260-------270-------280-----
MKTLSATRACRTGQKFGEMKTDDHSIAMQGIVGVAQPGVDQSFGSLTTTKSSRAFQGQMDAGSFSNLFSKLEHHHHHH
||||||||||||||||||||| ||||||||||||||||||||||||||
.............QKFGEMKTDDHSIAMQGIVGV.....DQSFGSLTTTKSSRAFQGQMDAGSFS
--210-----220-------230-------240-------250-------260-------270--
- Entity_assembly_ID: C, Chain length: 78, Sequence coverage: 60.3%
--210-----220-------230-------240-------250-------260-------270-------280-----
MKTLSATRACRTGQKFGEMKTDDHSIAMQGIVGVAQPGVDQSFGSLTTTKSSRAFQGQMDAGSFSNLFSKLEHHHHHH
||||||||||||||||||||| ||||||||||||||||||||||||||
.............QKFGEMKTDDHSIAMQGIVGV.....DQSFGSLTTTKSSRAFQGQMDAGSFS
--210-----220-------230-------240-------250-------260-------270--
- Entity_assembly_ID: D, Chain length: 78, Sequence coverage: 60.3%
--210-----220-------230-------240-------250-------260-------270-------280-----
MKTLSATRACRTGQKFGEMKTDDHSIAMQGIVGVAQPGVDQSFGSLTTTKSSRAFQGQMDAGSFSNLFSKLEHHHHHH
||||||||||||||||||||| ||||||||||||||||||||||||||
.............QKFGEMKTDDHSIAMQGIVGV.....DQSFGSLTTTKSSRAFQGQMDAGSFS
--210-----220-------230-------240-------250-------260-------270--
- Entity_assembly_ID: E, Chain length: 78, Sequence coverage: 60.3%
--210-----220-------230-------240-------250-------260-------270-------280-----
MKTLSATRACRTGQKFGEMKTDDHSIAMQGIVGVAQPGVDQSFGSLTTTKSSRAFQGQMDAGSFSNLFSKLEHHHHHH
||||||||||||||||||||| ||||||||||||||||||||||||||
.............QKFGEMKTDDHSIAMQGIVGV.....DQSFGSLTTTKSSRAFQGQMDAGSFS
--210-----220-------230-------240-------250-------260-------270--
- Total number of restraints: 340
- Phi angle constraints: 170
- Psi angle constraints: 170
- Total number of restraints per polymer type: 340
- Weight of restraints: 1.0 (340)
- Phi angle constraints: 1.0 (170)
- Psi angle constraints: 1.0 (170)
- Potential type of restraints: square-well-parabolic (340)
- Phi angle constraints: square-well-parabolic (170)
- Psi angle constraints: square-well-parabolic (170)
- 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
