1H, 15N and 13C chemical shift assignments for Rds3 protein
GGSSRHQFDL IMCLKQPGVQ TGLLCEKCDG KCPICDSYVR PKRKVRVCEN CSFGKQAKNC IICNLNVGVN DAFYCWECCR LGKDKDGCPR ILNLGSNRLD RHFEKKKKV
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | na | sing | 1:CYS13:SG | 2:ZN1:ZN |
2 | na | sing | 1:CYS88:SG | 2:ZN1:ZN |
3 | na | sing | 1:CYS48:SG | 2:ZN1:ZN |
4 | na | sing | 1:CYS51:SG | 2:ZN1:ZN |
5 | na | sing | 1:CYS25:SG | 2:ZN1:ZN |
6 | na | sing | 1:CYS28:SG | 2:ZN1:ZN |
7 | na | sing | 1:CYS60:SG | 2:ZN1:ZN |
8 | na | sing | 1:CYS63:SG | 2:ZN1:ZN |
9 | na | sing | 1:CYS32:SG | 2:ZN1:ZN |
10 | na | sing | 1:CYS35:SG | 2:ZN1:ZN |
11 | na | sing | 1:CYS75:SG | 2:ZN1:ZN |
12 | na | sing | 1:CYS78:SG | 2:ZN1:ZN |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 97.1 % (1246 of 1283) | 97.8 % (667 of 682) | 96.9 % (469 of 484) | 94.0 % (110 of 117) |
Backbone | 96.0 % (620 of 646) | 96.9 % (217 of 224) | 96.2 % (305 of 317) | 93.3 % (98 of 105) |
Sidechain | 98.5 % (725 of 736) | 98.3 % (450 of 458) | 98.9 % (263 of 266) | 100.0 % (12 of 12) |
Aromatic | 94.7 % (72 of 76) | 97.4 % (37 of 38) | 91.9 % (34 of 37) | 100.0 % (1 of 1) |
Methyl | 100.0 % (90 of 90) | 100.0 % (45 of 45) | 100.0 % (45 of 45) |
1. Rds3p
GGSSRHQFDL IMCLKQPGVQ TGLLCEKCDG KCPICDSYVR PKRKVRVCEN CSFGKQAKNC IICNLNVGVN DAFYCWECCR LGKDKDGCPR ILNLGSNRLD RHFEKKKKVSolvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Rds3p | [U-98% 15N] | 350 uM | |
2 | Tris buffer | [U-99% 2H] | 20 mM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | DTT | [U-99% 2H] | 1 mM |
Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Rds3p | [U-98% 13C; U-98% 15N] | 700 uM | |
6 | Tris buffer | [U-99% 2H] | 20 mM | |
7 | sodium chloride | natural abundance | 200 mM | |
8 | DTT | [U-99% 2H] | 1 mM |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | TSP | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | TSP | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | TSP | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | TSP | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | TSP | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | TSP | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | TSP | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | TSP | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | TSP | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | TSP | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | TSP | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | TSP | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Bruker Avance - 800 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Rds3p | [U-98% 15N] | 350 uM | |
2 | Tris buffer | [U-99% 2H] | 20 mM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | DTT | [U-99% 2H] | 1 mM |
Bruker DRX - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Rds3p | [U-98% 15N] | 350 uM | |
2 | Tris buffer | [U-99% 2H] | 20 mM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | DTT | [U-99% 2H] | 1 mM |
Bruker DRX - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Rds3p | [U-98% 15N] | 350 uM | |
2 | Tris buffer | [U-99% 2H] | 20 mM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | DTT | [U-99% 2H] | 1 mM |
Bruker DRX - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Rds3p | [U-98% 15N] | 350 uM | |
2 | Tris buffer | [U-99% 2H] | 20 mM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | DTT | [U-99% 2H] | 1 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Rds3p | [U-98% 13C; U-98% 15N] | 700 uM | |
6 | Tris buffer | [U-99% 2H] | 20 mM | |
7 | sodium chloride | natural abundance | 200 mM | |
8 | DTT | [U-99% 2H] | 1 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Rds3p | [U-98% 13C; U-98% 15N] | 700 uM | |
6 | Tris buffer | [U-99% 2H] | 20 mM | |
7 | sodium chloride | natural abundance | 200 mM | |
8 | DTT | [U-99% 2H] | 1 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Rds3p | [U-98% 13C; U-98% 15N] | 700 uM | |
6 | Tris buffer | [U-99% 2H] | 20 mM | |
7 | sodium chloride | natural abundance | 200 mM | |
8 | DTT | [U-99% 2H] | 1 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Rds3p | [U-98% 13C; U-98% 15N] | 700 uM | |
6 | Tris buffer | [U-99% 2H] | 20 mM | |
7 | sodium chloride | natural abundance | 200 mM | |
8 | DTT | [U-99% 2H] | 1 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Rds3p | [U-98% 13C; U-98% 15N] | 700 uM | |
6 | Tris buffer | [U-99% 2H] | 20 mM | |
7 | sodium chloride | natural abundance | 200 mM | |
8 | DTT | [U-99% 2H] | 1 mM |
Bruker Avance - 800 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Rds3p | [U-98% 13C; U-98% 15N] | 700 uM | |
6 | Tris buffer | [U-99% 2H] | 20 mM | |
7 | sodium chloride | natural abundance | 200 mM | |
8 | DTT | [U-99% 2H] | 1 mM |
Bruker DRX - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Rds3p | [U-98% 13C; U-98% 15N] | 700 uM | |
6 | Tris buffer | [U-99% 2H] | 20 mM | |
7 | sodium chloride | natural abundance | 200 mM | |
8 | DTT | [U-99% 2H] | 1 mM |
Bruker DRX - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Rds3p | [U-98% 13C; U-98% 15N] | 700 uM | |
6 | Tris buffer | [U-99% 2H] | 20 mM | |
7 | sodium chloride | natural abundance | 200 mM | |
8 | DTT | [U-99% 2H] | 1 mM |
Bruker DRX - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Rds3p | [U-98% 13C; U-98% 15N] | 700 uM | |
6 | Tris buffer | [U-99% 2H] | 20 mM | |
7 | sodium chloride | natural abundance | 200 mM | |
8 | DTT | [U-99% 2H] | 1 mM |
Bruker DRX - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Rds3p | [U-98% 13C; U-98% 15N] | 700 uM | |
6 | Tris buffer | [U-99% 2H] | 20 mM | |
7 | sodium chloride | natural abundance | 200 mM | |
8 | DTT | [U-99% 2H] | 1 mM |
Bruker DRX - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Rds3p | [U-98% 13C; U-98% 15N] | 700 uM | |
6 | Tris buffer | [U-99% 2H] | 20 mM | |
7 | sodium chloride | natural abundance | 200 mM | |
8 | DTT | [U-99% 2H] | 1 mM |
Bruker DRX - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Rds3p | [U-98% 13C; U-98% 15N] | 700 uM | |
6 | Tris buffer | [U-99% 2H] | 20 mM | |
7 | sodium chloride | natural abundance | 200 mM | |
8 | DTT | [U-99% 2H] | 1 mM |
Bruker DRX - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Rds3p | [U-98% 13C; U-98% 15N] | 700 uM | |
6 | Tris buffer | [U-99% 2H] | 20 mM | |
7 | sodium chloride | natural abundance | 200 mM | |
8 | DTT | [U-99% 2H] | 1 mM |
Bruker DMX - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Rds3p | [U-98% 15N] | 350 uM | |
2 | Tris buffer | [U-99% 2H] | 20 mM | |
3 | sodium chloride | natural abundance | 200 mM | |
4 | DTT | [U-99% 2H] | 1 mM |
Bruker DMX - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Rds3p | [U-98% 13C; U-98% 15N] | 700 uM | |
6 | Tris buffer | [U-99% 2H] | 20 mM | |
7 | sodium chloride | natural abundance | 200 mM | |
8 | DTT | [U-99% 2H] | 1 mM |
Bruker DMX - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Rds3p | [U-98% 13C; U-98% 15N] | 700 uM | |
6 | Tris buffer | [U-99% 2H] | 20 mM | |
7 | sodium chloride | natural abundance | 200 mM | |
8 | DTT | [U-99% 2H] | 1 mM |
Bruker DMX - 600 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
5 | Rds3p | [U-98% 13C; U-98% 15N] | 700 uM | |
6 | Tris buffer | [U-99% 2H] | 20 mM | |
7 | sodium chloride | natural abundance | 200 mM | |
8 | DTT | [U-99% 2H] | 1 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_15644_2k0a.nef |
Input source #2: Coordindates | 2k0a.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 | True (see coodinates for details) |
Whether the assembly contains a cyclic polymer | None |
Overall data processing status | Warning |
Disulfide bonds
NoneOther bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Å) |
---|---|---|---|---|
1:13:CYS:SG | 2:1:ZN:ZN | unknown | unknown | n/a |
1:25:CYS:SG | 2:2:ZN:ZN | unknown | unknown | n/a |
1:28:CYS:SG | 2:2:ZN:ZN | unknown | unknown | n/a |
1:32:CYS:SG | 2:3:ZN:ZN | unknown | unknown | n/a |
1:35:CYS:SG | 2:3:ZN:ZN | unknown | unknown | n/a |
1:48:CYS:SG | 2:1:ZN:ZN | unknown | unknown | n/a |
1:51:CYS:SG | 2:1:ZN:ZN | unknown | unknown | n/a |
1:60:CYS:SG | 2:2:ZN:ZN | unknown | unknown | n/a |
1:63:CYS:SG | 2:2:ZN:ZN | unknown | unknown | n/a |
1:75:CYS:SG | 2:3:ZN:ZN | unknown | unknown | n/a |
1:78:CYS:SG | 2:3:ZN:ZN | unknown | unknown | n/a |
1:88:CYS:SG | 2:1:ZN:ZN | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
B | 1 | ZN | ZINC ION | None |
B | 2 | ZN | ZINC ION | None |
B | 3 | ZN | ZINC ION | None |
Sequence alignments
-0--------10--------20--------30--------40--------50--------60--------70--------80--------90-------1 GGSSRHQFDLIMCLKQPGVQTGLLCEKCDGKCPICDSYVRPKRKVRVCENCSFGKQAKNCIICNLNVGVNDAFYCWECCRLGKDKDGCPRILNLGSNRLD |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GGSSRHQFDLIMCLKQPGVQTGLLCEKCDGKCPICDSYVRPKRKVRVCENCSFGKQAKNCIICNLNVGVNDAFYCWECCRLGKDKDGCPRILNLGSNRLD --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 00------- RHFEKKKKV ||||||||| RHFEKKKKV ---------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 109 | 0 | 0 | 100.0 |
Content subtype: combined_15644_2k0a.nef
Assigned chemical shifts
-0--------10--------20--------30--------40--------50--------60--------70--------80--------90-------1 GGSSRHQFDLIMCLKQPGVQTGLLCEKCDGKCPICDSYVRPKRKVRVCENCSFGKQAKNCIICNLNVGVNDAFYCWECCRLGKDKDGCPRILNLGSNRLD |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GGSSRHQFDLIMCLKQPGVQTGLLCEKCDGKCPICDSYVRPKRKVRVCENCSFGKQAKNCIICNLNVGVNDAFYCWECCRLGKDKDGCPRILNLGSNRLD 00------- RHFEKKKKV ||||||||| RHFEKKKKV
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
5 | GLN | CD | 178.0 |
14 | GLN | CD | 178.282 |
18 | GLN | CD | 177.75 |
48 | ASN | CG | 174.407 |
54 | GLN | CD | 178.1 |
57 | ASN | CG | 173.095 |
62 | ASN | CG | 175.22 |
64 | ASN | CG | 173.73 |
68 | ASN | CG | 174.27 |
74 | TRP | CE2 | 136.489 |
88 | ARG | CZ | 156.845 |
91 | ASN | CG | 175.032 |
95 | ASN | CG | 174.74 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 682 | 664 | 97.4 |
13C chemical shifts | 484 | 466 | 96.3 |
15N chemical shifts | 125 | 109 | 87.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 224 | 215 | 96.0 |
13C chemical shifts | 218 | 203 | 93.1 |
15N chemical shifts | 105 | 96 | 91.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 458 | 449 | 98.0 |
13C chemical shifts | 266 | 263 | 98.9 |
15N chemical shifts | 20 | 13 | 65.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 46 | 46 | 100.0 |
13C chemical shifts | 46 | 46 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 38 | 36 | 94.7 |
13C chemical shifts | 37 | 34 | 91.9 |
15N chemical shifts | 1 | 1 | 100.0 |
Covalent bonds
Distance restraints
-0--------10--------20--------30--------40--------50--------60--------70--------80--------90-------1 GGSSRHQFDLIMCLKQPGVQTGLLCEKCDGKCPICDSYVRPKRKVRVCENCSFGKQAKNCIICNLNVGVNDAFYCWECCRLGKDKDGCPRILNLGSNRLD || |||||||||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||| || || ..SS.HQFDLIMCLKQPGVQTGLLCEKCDGKCPICDSYVRPKRKVRVCENCSF..QAKNCIICNLNVGVNDAFYCWECCRLGKDKDGCPRILNL.SN.LD 00------- RHFEKKKKV || | ....KK..V
-0--------10--------20--------30--------40--------50--------60--------70--------80--------90-------1 GGSSRHQFDLIMCLKQPGVQTGLLCEKCDGKCPICDSYVRPKRKVRVCENCSFGKQAKNCIICNLNVGVNDAFYCWECCRLGKDKDGCPRILNLGSNRLD |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GGSSRHQFDLIMCLKQPGVQTGLLCEKCDGKCPICDSYVRPKRKVRVCENCSFGKQAKNCIICNLNVGVNDAFYCWECCRLGKDKDGCPRILNLGSNRLD 00------- RHFEKKKKV ||||||||| RHFEKKKKV
Dihedral angle restraints