Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_19363_2mak.nef |
Input source #2: Coordindates | 2mak.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
------------320-------330-------340-------350-------360-------370-------380-------
GSHMASSRQKYAEEELEQVREALRKAEKELESHSSWYAPEALQKWLQLTHEVEVQYYNIKKQNAEKQLLVAKEGAEKIKKKR
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GSHMASSRQKYAEEELEQVREALRKAEKELESHSSWYAPEALQKWLQLTHEVEVQYYNIKKQNAEKQLLVAKEGAEKIKKKR
--------10--------20--------30--------40--------50--------60--------70--------80--
Entity_assembly_ID (NMR): B vs Auth_asym_ID (model): B-0------280-------290--
GSELNELAEFARLQDQLDHRGDH
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GSELNELAEFARLQDQLDHRGDH
--------10--------20---
Entity_assembly_ID (NMR): C vs Auth_asym_ID (model): C------------320-------330-------340-------350-------360-------370-------380-------
GSHMASSRQKYAEEELEQVREALRKAEKELESHSSWYAPEALQKWLQLTHEVEVQYYNIKKQNAEKQLLVAKEGAEKIKKKR
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GSHMASSRQKYAEEELEQVREALRKAEKELESHSSWYAPEALQKWLQLTHEVEVQYYNIKKQNAEKQLLVAKEGAEKIKKKR
--------10--------20--------30--------40--------50--------60--------70--------80--
Entity_assembly_ID (NMR): D vs Auth_asym_ID (model): D-0------280-------290--
GSELNELAEFARLQDQLDHRGDH
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GSELNELAEFARLQDQLDHRGDH
--------10--------20---
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|
A | A | 82 | 0 | 0 | 100.0 |
B | B | 23 | 0 | 0 | 100.0 |
C | C | 82 | 0 | 0 | 100.0 |
D | D | 23 | 0 | 0 | 100.0 |
Content subtype: combined_19363_2mak.nef
# | Content subtype | Saveframe | Status | # of rows (sets) | Experiment type | Sequence coverage (%) |
---|
1 | Assigned chemical shifts | assigned_chem_shift_list_1 | Warning | 932 | | 100.0 (chain: A, length: 82) |
2 | Assigned chemical shifts | assigned_chem_shift_list_2 | Warning | 216 | | 100.0 (chain: B, length: 23) |
1 | Distance restraints | CNS/XPLOR_distance_constraints_2 | Warning | 3666 (1) | noe | 98.8 (chain: A, length: 82), 100.0 (chain: B, length: 23), 98.8 (chain: C, length: 82), 100.0 (chain: D, length: 23) |
2 | Distance restraints | CNS/XPLOR_distance_constraints_4 | Error | 280 (1) | hbond | No information |
1 | Dihedral angle restraints | CNS/XPLOR_dihedral_3 | OK | 352 (352) | . | 90.2 (chain: A, length: 82), 100.0 (chain: B, length: 23), 90.2 (chain: C, length: 82), 100.0 (chain: D, length: 23) |
Assigned chemical shifts
- Saveframe: assigned_chem_shift_list_1
- Total number of assignments
- 1H chemical shifts: 493
- 13C chemical shifts: 360
- 15N chemical shifts: 79
- Completeness of assignments
- Entity_assemble_ID: A
- All atoms
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
1H chemical shifts | 543 | 493 | 90.8 |
13C chemical shifts | 384 | 360 | 93.8 |
15N chemical shifts | 96 | 79 | 82.3 |
- Backbone atoms
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
1H chemical shifts | 165 | 161 | 97.6 |
13C chemical shifts | 164 | 159 | 97.0 |
15N chemical shifts | 81 | 77 | 95.1 |
- Side chain atoms
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
1H chemical shifts | 378 | 332 | 87.8 |
13C chemical shifts | 220 | 201 | 91.4 |
15N chemical shifts | 15 | 2 | 13.3 |
- Methyl group atoms
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
1H chemical shifts | 39 | 39 | 100.0 |
13C chemical shifts | 39 | 39 | 100.0 |
- Aromatic group atoms
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
1H chemical shifts | 34 | 19 | 55.9 |
13C chemical shifts | 32 | 17 | 53.1 |
15N chemical shifts | 2 | 2 | 100.0 |
- Peptide bond of PRO
- A:344:PRO, CB: 31.493 ppm, CG: 27.63 ppm
- Peptide_bond (pred. by CS): trans
- Peptide_bond (coordinates): trans
- Tautomeric state of HIS
- A:355:HIS, CG: None ppm, CD2: 120.235 ppm, ND1: None ppm, ND2: None ppm
- Tautomeric_state (pred. by CS): biprotonated 82.8%, tau-tautomer 15.1%, pi-tautomer 2.0%
- Tautomeric_state (coordinates): pi-tautomer
- Rotameric state of ILE , LEU, and VAL
- A:321:LEU, CD1: 24.314 ppm, CD2: 24.453 ppm
- Rotameric_state (pred. by CS): gauche+ 51.4%, trans 48.6%, gauche- 0.0%
- Rotameric_state (coordinates): gauche+
- A:324:VAL, CG1: 21.033 ppm, CG2: 22.169 ppm
- Rotameric_state (pred. by CS): gauche+ 41.3%, trans 43.3%, gauche- 15.5%
- Rotameric_state (coordinates): gauche+
- A:328:LEU, CD1: 22.564 ppm, CD2: 25.5 ppm
- Rotameric_state (pred. by CS): gauche+ 79.4%, trans 20.6%, gauche- 0.0%
- Rotameric_state (coordinates): gauche+
- A:335:LEU, CD1: 22.964 ppm, CD2: 24.459 ppm
- Rotameric_state (pred. by CS): gauche+ 65.0%, trans 35.0%, gauche- 0.0%
- Rotameric_state (coordinates): gauche-
- A:347:LEU, CD1: 22.921 ppm, CD2: 24.986 ppm
- Rotameric_state (pred. by CS): gauche+ 70.7%, trans 29.3%, gauche- 0.0%
- Rotameric_state (coordinates): trans
- A:351:LEU, CD1: 23.721 ppm, CD2: 23.951 ppm
- Rotameric_state (pred. by CS): gauche+ 52.3%, trans 47.7%, gauche- 0.0%
- Rotameric_state (coordinates): gauche-
- A:353:LEU, CD1: 23.787 ppm, CD2: 24.063 ppm
- Rotameric_state (pred. by CS): gauche+ 52.8%, trans 47.2%, gauche- 0.0%
- Rotameric_state (coordinates): gauche-
- A:357:VAL, CG1: 21.1 ppm, CG2: 22.701 ppm
- Rotameric_state (pred. by CS): gauche+ 38.8%, trans 49.4%, gauche- 11.8%
- Rotameric_state (coordinates): trans
- A:359:VAL, CG1: 21.1 ppm, CG2: 22.297 ppm
- Rotameric_state (pred. by CS): gauche+ 40.1%, trans 45.1%, gauche- 14.8%
- Rotameric_state (coordinates): trans
- A:364:ILE, CD1: 13.074 ppm
- Rotameric_state (pred. by CS): gauche+ 3.2%, trans 65.4%, gauche- 31.4%
- Rotameric_state (coordinates): trans
- A:373:LEU, CD1: 23.477 ppm, CD2: 24.643 ppm
- Rotameric_state (pred. by CS): gauche+ 61.7%, trans 38.3%, gauche- 0.0%
- Rotameric_state (coordinates): trans
- A:374:LEU, CD1: 23.261 ppm, CD2: 24.419 ppm
- Rotameric_state (pred. by CS): gauche+ 61.6%, trans 38.4%, gauche- 0.0%
- Rotameric_state (coordinates): gauche+
- A:375:VAL, CG1: 21.019 ppm, CG2: 21.901 ppm
- Rotameric_state (pred. by CS): gauche+ 42.0%, trans 40.3%, gauche- 17.7%
- Rotameric_state (coordinates): gauche+
- A:383:ILE, CD1: 12.769 ppm
- Rotameric_state (pred. by CS): gauche+ 3.0%, trans 60.1%, gauche- 36.9%
- Rotameric_state (coordinates): trans
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S2 and NMR RMSD)
- Saveframe: assigned_chem_shift_list_2
- Total number of assignments
- 1H chemical shifts: 125
- 13C chemical shifts: 65
- 15N chemical shifts: 26
- Completeness of assignments
- Entity_assemble_ID: B
- All atoms
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
1H chemical shifts | 135 | 123 | 91.1 |
13C chemical shifts | 97 | 65 | 67.0 |
15N chemical shifts | 28 | 26 | 92.9 |
- Backbone atoms
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
1H chemical shifts | 48 | 47 | 97.9 |
13C chemical shifts | 46 | 23 | 50.0 |
15N chemical shifts | 23 | 23 | 100.0 |
- Side chain atoms
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
1H chemical shifts | 87 | 76 | 87.4 |
13C chemical shifts | 51 | 42 | 82.4 |
15N chemical shifts | 5 | 3 | 60.0 |
- Methyl group atoms
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
1H chemical shifts | 10 | 10 | 100.0 |
13C chemical shifts | 10 | 10 | 100.0 |
- Aromatic group atoms
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
1H chemical shifts | 9 | 0 | 0.0 |
13C chemical shifts | 9 | 0 | 0.0 |
- Rotameric state of ILE , LEU, and VAL
- B:273:LEU, CD1: 23.626 ppm, CD2: 24.045 ppm
- Rotameric_state (pred. by CS): gauche+ 54.2%, trans 45.8%, gauche- 0.0%
- Rotameric_state (coordinates): trans
- B:276:LEU, CD1: 23.295 ppm, CD2: 24.257 ppm
- Rotameric_state (pred. by CS): gauche+ 59.6%, trans 40.4%, gauche- 0.0%
- Rotameric_state (coordinates): trans
- B:282:LEU, CD1: 24.467 ppm, CD2: 24.849 ppm
- Rotameric_state (pred. by CS): gauche+ 53.8%, trans 46.2%, gauche- 0.0%
- Rotameric_state (coordinates): trans
- B:286:LEU, CD1: 22.608 ppm, CD2: 23.454 ppm
- Rotameric_state (pred. by CS): gauche+ 58.5%, trans 41.5%, 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_2
-0------280-------290--
GSELNELAEFARLQDQLDHRGDH
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GSELNELAEFARLQDQLDHRGDH
- Entity_assembly_ID: C, Chain length: 82, Sequence coverage: 98.8%
------------320-------330-------340-------350-------360-------370-------380-------
GSHMASSRQKYAEEELEQVREALRKAEKELESHSSWYAPEALQKWLQLTHEVEVQYYNIKKQNAEKQLLVAKEGAEKIKKKR
|||||
.SHMAS..............................................................................................
--------------10--------20--------30--------40--------50--------60--------70--------80--------90----
....................................................................................................
---100-------110-------120-------130-------140-------150-------160-------170-------180-------190----
....................................................................................................
---200-------210-------220-------230-------240-------250-------260-------270-------280-------290----
.................SRQKYAEEELEQVREALRKAEKELESHSSWYAPEALQKWLQLTHEVEVQYYNIKKQNAEKQLLVAKEGAEKIKKKR
---300-------310-------320-------330-------340-------350-------360-------370-------380-------
- Entity_assembly_ID: D, Chain length: 23, Sequence coverage: 100.0%
-0------280-------290--
GSELNELAEFARLQDQLDHRGDH
|||||||||||||||||||||||
GSELNELAEFARLQDQLDHRGDH
- Total number of restraints: 3662
- Intra-residue restraints, i = j : 905
- Sequential restraints, | i - j | = 1 : 1191
- Backbone-backbone: 182
- Backbone-side chain: 755
- Side chain-side chain: 254
- Medium range restraints, 1 < | i - j | < 5 : 1177
- Backbone-backbone: 228
- Backbone-side chain: 602
- Side chain-side chain: 347
- Long range restraints, | i - j | >= 5 : 133
- Inter-chain restraints: 256
- Weight of restraints: 1.0 (3662)
- Intra-residue restraints, i = j : 1.0 (905)
- Sequential restraints, | i - j | = 1 : 1.0 (1191)
- Backbone-backbone: 1.0 (182)
- Backbone-side chain: 1.0 (755)
- Side chain-side chain: 1.0 (254)
- Medium range restraints, 1 < | i - j | < 5 : 1.0 (1177)
- Backbone-backbone: 1.0 (228)
- Backbone-side chain: 1.0 (602)
- Side chain-side chain: 1.0 (347)
- Long range restraints, | i - j | >= 5 : 1.0 (133)
- Inter-chain restraints: 1.0 (256)
- Potential type of restraints: square-well-parabolic (3662)
- Intra-residue restraints, i = j : square-well-parabolic (905)
- Sequential restraints, | i - j | = 1 : square-well-parabolic (1191)
- Backbone-backbone: square-well-parabolic (182)
- Backbone-side chain: square-well-parabolic (755)
- Side chain-side chain: square-well-parabolic (254)
- Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (1177)
- Backbone-backbone: square-well-parabolic (228)
- Backbone-side chain: square-well-parabolic (602)
- Side chain-side chain: square-well-parabolic (347)
- Long range restraints, | i - j | >= 5 : square-well-parabolic (133)
- Inter-chain restraints: square-well-parabolic (256)
- Range of distance target values: 1.28, 2.75 (Å)
- 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
- 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: A - Chain_ID_2: B
- Chain_ID_1: A - Chain_ID_2: C
- Chain_ID_1: A - Chain_ID_2: D
- Chain_ID_1: B - Chain_ID_2: C
- Chain_ID_1: B - Chain_ID_2: D
None
- Chain_ID_1: C - Chain_ID_2: D
- Saveframe: CNS/XPLOR_distance_constraints_4
- Status: Error
- Experiment type: hbond
- Total number of restraints: 280
- Medium range restraints, 1 < | i - j | < 5 : 272
- Long range restraints, | i - j | >= 5 : 8
- Weight of restraints: 1.0 (280)
- Medium range restraints, 1 < | i - j | < 5 : 1.0 (272)
- Long range restraints, | i - j | >= 5 : 1.0 (8)
- Potential type of restraints: square-well-parabolic (280)
- Medium range restraints, 1 < | i - j | < 5 : square-well-parabolic (272)
- Long range restraints, | i - j | >= 5 : square-well-parabolic (8)
- Range of distance target values: 1.0, 1.5 (Å)
- Histogram of distance target values
- Distance restraints per residue
- Chain_ID: A
- Chain_ID: B
None - Chain_ID: C
- Chain_ID: D
- Distance restraints on contact map
Dihedral angle restraints
- Saveframe: CNS/XPLOR_dihedral_3
-0------280-------290--
GSELNELAEFARLQDQLDHRGDH
|||||||||||||||||||||||
GSELNELAEFARLQDQLDHRGDH
- Total number of restraints: 352
- Phi angle constraints: 176
- Psi angle constraints: 176
- Total number of restraints per polymer type: 352
- Weight of restraints: 1.0 (352)
- Phi angle constraints: 1.0 (176)
- Psi angle constraints: 1.0 (176)
- Potential type of restraints: square-well-parabolic (352)
- Phi angle constraints: square-well-parabolic (176)
- Psi angle constraints: square-well-parabolic (176)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue