ProTx-II
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 79.0 % (309 of 391) | 91.3 % (190 of 208) | 58.1 % (86 of 148) | 94.3 % (33 of 35) |
Backbone | 80.6 % (145 of 180) | 93.4 % (57 of 61) | 67.4 % (60 of 89) | 93.3 % (28 of 30) |
Sidechain | 80.4 % (193 of 240) | 90.5 % (133 of 147) | 62.5 % (55 of 88) | 100.0 % (5 of 5) |
Aromatic | 44.6 % (25 of 56) | 75.0 % (21 of 28) | 0.0 % (0 of 24) | 100.0 % (4 of 4) |
Methyl | 85.7 % (12 of 14) | 100.0 % (7 of 7) | 71.4 % (5 of 7) |
1. entity
YCQKWMWTCD SERKCCEGMV CRLWCKKKLWSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 3.5 (±.5)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | natural abundance | 2 mg | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 3.5 (±.5)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | entity | natural abundance | 2 mg | |
5 | D2O | natural abundance | 100 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 3.5 (±.5)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | natural abundance | 2 mg | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 3.5 (±.5)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | natural abundance | 2 mg | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 3.5 (±.5)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | natural abundance | 2 mg | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 3.5 (±.5)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | natural abundance | 2 mg | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 3.5 (±.5)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | entity | natural abundance | 2 mg | |
5 | D2O | natural abundance | 100 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25917_2n9t.nef |
Input source #2: Coordindates | 2n9t.cif |
Diamagnetism of the molecular assembly | True (excluding Oxygen atoms) |
Whether the assembly has a disulfide bond | True (see coordinates for details) |
Whether the assembly has a other bond | None |
Whether the assembly contains a cyclic polymer | None |
Overall data processing status | Warning |
Disulfide bonds
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Å) |
---|---|---|---|---|
A:2:CYS:SG | A:16:CYS:SG | oxidized, CA 51.805, CB 40.451 ppm | oxidized, CA 51.362, CB 37.233 ppm | 2.026 |
A:9:CYS:SG | A:21:CYS:SG | oxidized, CA 50.915, CB 45.428 ppm | oxidized, CA 52.509, CB 37.078 ppm | 2.034 |
A:15:CYS:SG | A:25:CYS:SG | oxidized, CA 53.093, CB 38.004 ppm | oxidized, CA 53.656, CB 37.264 ppm | 2.007 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
--------10--------20--------30 YCQKWMWTCDSERKCCEGMVCRLWCKKKLW |||||||||||||||||||||||||||||| YCQKWMWTCDSERKCCEGMVCRLWCKKKLW
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 30 | 0 | 0 | 100.0 |
Content subtype: combined_25917_2n9t.nef
Assigned chemical shifts
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
14 | LYS | HZ1 | 7.549 |
14 | LYS | HZ2 | 7.549 |
14 | LYS | HZ3 | 7.549 |
26 | LYS | HZ1 | 7.61 |
26 | LYS | HZ2 | 7.61 |
26 | LYS | HZ3 | 7.61 |
27 | LYS | HZ1 | 7.448 |
27 | LYS | HZ2 | 7.448 |
27 | LYS | HZ3 | 7.448 |
28 | LYS | HZ1 | 7.443 |
28 | LYS | HZ2 | 7.443 |
28 | LYS | HZ3 | 7.443 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 208 | 192 | 92.3 |
13C chemical shifts | 148 | 84 | 56.8 |
15N chemical shifts | 37 | 33 | 89.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 61 | 60 | 98.4 |
13C chemical shifts | 60 | 30 | 50.0 |
15N chemical shifts | 30 | 28 | 93.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 147 | 132 | 89.8 |
13C chemical shifts | 88 | 54 | 61.4 |
15N chemical shifts | 7 | 5 | 71.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 9 | 7 | 77.8 |
13C chemical shifts | 9 | 5 | 55.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 28 | 21 | 75.0 |
13C chemical shifts | 24 | 0 | 0.0 |
15N chemical shifts | 4 | 4 | 100.0 |
Covalent bonds
Distance restraints
--------10--------20--------30 YCQKWMWTCDSERKCCEGMVCRLWCKKKLW |||||||||||||||||||||||||||||| YCQKWMWTCDSERKCCEGMVCRLWCKKKLW
Dihedral angle restraints
--------10--------20--------30 YCQKWMWTCDSERKCCEGMVCRLWCKKKLW |||||||||| ||||||||||| |||||| YCQKWMWTCD.ERKCCEGMVCR.WCKKKL --------10--------20---------