1H, 13C and 15N Chemical shift assignments of the thioredoxin from the anaerobic bacteria Desulfovibrio vulgaris Hildenborough
HHHHHHMAAQ ITDATFEASV LKSAIPVLID FWAPWCGPCR AMGPVIDELA AEYEGKVLIV KMNVDDNPAT PSKYGIRAIP TLILFKNGEV VEQVTGAVSK SSIKDMIAQK ALG
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS36:SG | 1:CYS39:SG |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 92.4 % (1188 of 1286) | 93.2 % (615 of 660) | 90.6 % (464 of 512) | 95.6 % (109 of 114) |
Backbone | 93.8 % (623 of 664) | 94.2 % (213 of 226) | 93.1 % (309 of 332) | 95.3 % (101 of 106) |
Sidechain | 91.5 % (666 of 728) | 92.6 % (402 of 434) | 89.5 % (256 of 286) | 100.0 % (8 of 8) |
Aromatic | 61.7 % (58 of 94) | 74.5 % (35 of 47) | 46.7 % (21 of 45) | 100.0 % (2 of 2) |
Methyl | 100.0 % (146 of 146) | 100.0 % (73 of 73) | 100.0 % (73 of 73) |
1. Thioredoxin
HHHHHHMAAQ ITDATFEASV LKSAIPVLID FWAPWCGPCR AMGPVIDELA AEYEGKVLIV KMNVDDNPAT PSKYGIRAIP TLILFKNGEV VEQVTGAVSK SSIKDMIAQK ALGSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | oxidized thioredoxin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | NaCl | natural abundance | 100 mM | |
5 | Potassium phosphate | natural abundance | 50 mM |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | external | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | external | indirect | 0.1013291 |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | oxidized thioredoxin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | NaCl | natural abundance | 100 mM | |
5 | Potassium phosphate | natural abundance | 50 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | oxidized thioredoxin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | NaCl | natural abundance | 100 mM | |
5 | Potassium phosphate | natural abundance | 50 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | oxidized thioredoxin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | NaCl | natural abundance | 100 mM | |
5 | Potassium phosphate | natural abundance | 50 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | oxidized thioredoxin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | NaCl | natural abundance | 100 mM | |
5 | Potassium phosphate | natural abundance | 50 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | oxidized thioredoxin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | NaCl | natural abundance | 100 mM | |
5 | Potassium phosphate | natural abundance | 50 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | oxidized thioredoxin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | NaCl | natural abundance | 100 mM | |
5 | Potassium phosphate | natural abundance | 50 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | oxidized thioredoxin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | NaCl | natural abundance | 100 mM | |
5 | Potassium phosphate | natural abundance | 50 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | oxidized thioredoxin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | NaCl | natural abundance | 100 mM | |
5 | Potassium phosphate | natural abundance | 50 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | oxidized thioredoxin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | NaCl | natural abundance | 100 mM | |
5 | Potassium phosphate | natural abundance | 50 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | oxidized thioredoxin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | NaCl | natural abundance | 100 mM | |
5 | Potassium phosphate | natural abundance | 50 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | oxidized thioredoxin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | NaCl | natural abundance | 100 mM | |
5 | Potassium phosphate | natural abundance | 50 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | oxidized thioredoxin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | NaCl | natural abundance | 100 mM | |
5 | Potassium phosphate | natural abundance | 50 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | oxidized thioredoxin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | NaCl | natural abundance | 100 mM | |
5 | Potassium phosphate | natural abundance | 50 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | oxidized thioredoxin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | NaCl | natural abundance | 100 mM | |
5 | Potassium phosphate | natural abundance | 50 mM |
Properties
Disulfide bonds
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Å) |
---|---|---|---|---|
1:36:CYS:SG | 1:39:CYS:SG | oxidized, CA 53.295, CB 43.484 ppm | oxidized, CA 62.603, CB 34.558 ppm | n/a |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneContent subtype: bmr17299_3.str
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 HHHHHHMAAQITDATFEASVLKSAIPVLIDFWAPWCGPCRAMGPVIDELAAEYEGKVLIVKMNVDDNPATPSKYGIRAIPTLILFKNGEVVEQVTGAVSK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ......MAAQITDATFEASVLKSAIPVLIDFWAPWCGPCRAMGPVIDELAAEYEGKVLIVKMNVDDNPATPSKYGIRAIPTLILFKNGEVVEQVTGAVSK -------110--- SSIKDMIAQKALG ||||||||||||| SSIKDMIAQKALG
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 660 | 621 | 94.1 |
13C chemical shifts | 512 | 460 | 89.8 |
15N chemical shifts | 116 | 110 | 94.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 226 | 214 | 94.7 |
13C chemical shifts | 226 | 206 | 91.2 |
15N chemical shifts | 106 | 100 | 94.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 434 | 407 | 93.8 |
13C chemical shifts | 286 | 254 | 88.8 |
15N chemical shifts | 10 | 10 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 77 | 76 | 98.7 |
13C chemical shifts | 77 | 76 | 98.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 47 | 34 | 72.3 |
13C chemical shifts | 45 | 20 | 44.4 |
15N chemical shifts | 2 | 2 | 100.0 |