1H, 13C and 15N backbone and side-chain chemical shift assignments for reduced desulthioredoxin
MSAIRDITTE AGMAHFEGLS DAIVFFHKNL CPHCKNMEKV LDKFGARAPQ VAISSVDSEA RPELMKELGF ERVPTLVFIR DGKVAKVFSG IMNPRELQAL YASIHHHHHH
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS31:SG | 1:CYS34:SG |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 95.6 % (1227 of 1283) | 96.8 % (644 of 665) | 93.3 % (474 of 508) | 99.1 % (109 of 110) |
Backbone | 98.9 % (643 of 650) | 99.1 % (219 of 221) | 98.8 % (320 of 324) | 99.0 % (104 of 105) |
Sidechain | 93.2 % (687 of 737) | 95.7 % (425 of 444) | 89.2 % (257 of 288) | 100.0 % (5 of 5) |
Aromatic | 64.0 % (73 of 114) | 77.2 % (44 of 57) | 50.9 % (29 of 57) | |
Methyl | 100.0 % (120 of 120) | 100.0 % (60 of 60) | 100.0 % (60 of 60) |
1. Desulfothioredoxin
MSAIRDITTE AGMAHFEGLS DAIVFFHKNL CPHCKNMEKV LDKFGARAPQ VAISSVDSEA RPELMKELGF ERVPTLVFIR DGKVAKVFSG IMNPRELQAL YASIHHHHHHSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 290 K, pH 5.5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | reduced desulfothioredoxin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | Potassium phosphate | natural abundance | 0.05 M | |
5 | NaCl | natural abundance | 0.1 M | |
6 | DTT | natural abundance | 0.01 M |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.689 ppm | internal | indirect | 0.2514495 |
1H | water | protons | 4.689 ppm | internal | direct | 1.0 |
15N | water | protons | 4.689 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.689 ppm | internal | indirect | 0.2514495 |
1H | water | protons | 4.689 ppm | internal | direct | 1.0 |
15N | water | protons | 4.689 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.689 ppm | internal | indirect | 0.2514495 |
1H | water | protons | 4.689 ppm | internal | direct | 1.0 |
15N | water | protons | 4.689 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.689 ppm | internal | indirect | 0.2514495 |
1H | water | protons | 4.689 ppm | internal | direct | 1.0 |
15N | water | protons | 4.689 ppm | internal | 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 | reduced desulfothioredoxin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | Potassium phosphate | natural abundance | 0.05 M | |
5 | NaCl | natural abundance | 0.1 M | |
6 | DTT | natural abundance | 0.01 M |
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 | reduced desulfothioredoxin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | Potassium phosphate | natural abundance | 0.05 M | |
5 | NaCl | natural abundance | 0.1 M | |
6 | DTT | natural abundance | 0.01 M |
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 | reduced desulfothioredoxin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | Potassium phosphate | natural abundance | 0.05 M | |
5 | NaCl | natural abundance | 0.1 M | |
6 | DTT | natural abundance | 0.01 M |
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 | reduced desulfothioredoxin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | Potassium phosphate | natural abundance | 0.05 M | |
5 | NaCl | natural abundance | 0.1 M | |
6 | DTT | natural abundance | 0.01 M |
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 | reduced desulfothioredoxin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | Potassium phosphate | natural abundance | 0.05 M | |
5 | NaCl | natural abundance | 0.1 M | |
6 | DTT | natural abundance | 0.01 M |
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 | reduced desulfothioredoxin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | Potassium phosphate | natural abundance | 0.05 M | |
5 | NaCl | natural abundance | 0.1 M | |
6 | DTT | natural abundance | 0.01 M |
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 | reduced desulfothioredoxin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | Potassium phosphate | natural abundance | 0.05 M | |
5 | NaCl | natural abundance | 0.1 M | |
6 | DTT | natural abundance | 0.01 M |
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 | reduced desulfothioredoxin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | Potassium phosphate | natural abundance | 0.05 M | |
5 | NaCl | natural abundance | 0.1 M | |
6 | DTT | natural abundance | 0.01 M |
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 | reduced desulfothioredoxin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | Potassium phosphate | natural abundance | 0.05 M | |
5 | NaCl | natural abundance | 0.1 M | |
6 | DTT | natural abundance | 0.01 M |
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 | reduced desulfothioredoxin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | Potassium phosphate | natural abundance | 0.05 M | |
5 | NaCl | natural abundance | 0.1 M | |
6 | DTT | natural abundance | 0.01 M |
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 | reduced desulfothioredoxin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | Potassium phosphate | natural abundance | 0.05 M | |
5 | NaCl | natural abundance | 0.1 M | |
6 | DTT | natural abundance | 0.01 M |
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 | reduced desulfothioredoxin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | Potassium phosphate | natural abundance | 0.05 M | |
5 | NaCl | natural abundance | 0.1 M | |
6 | DTT | natural abundance | 0.01 M |
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 | reduced desulfothioredoxin | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | Potassium phosphate | natural abundance | 0.05 M | |
5 | NaCl | natural abundance | 0.1 M | |
6 | DTT | natural abundance | 0.01 M |
Properties
Disulfide bonds
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Å) |
---|---|---|---|---|
1:31:CYS:SG | 1:34:CYS:SG | reduced, CA 53.958, CB 26.735 ppm | reduced, CA 61.615, CB 26.26 ppm | n/a |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneContent subtype: bmr16713_3.str
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MSAIRDITTEAGMAHFEGLSDAIVFFHKNLCPHCKNMEKVLDKFGARAPQVAISSVDSEARPELMKELGFERVPTLVFIRDGKVAKVFSGIMNPRELQAL |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..AIRDITTEAGMAHFEGLSDAIVFFHKNLCPHCKNMEKVLDKFGARAPQVAISSVDSEARPELMKELGFERVPTLVFIRDGKVAKVFSGIMNPRELQAL -------110 YASIHHHHHH |||||||||| YASIHHHHHH
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
6 | ASP | CG | 177.68 |
10 | GLU | CD | 180.602 |
17 | GLU | CD | 180.446 |
21 | ASP | CG | 175.661 |
29 | ASN | CG | 174.149 |
36 | ASN | CG | 172.655 |
38 | GLU | CD | 180.359 |
42 | ASP | CG | 175.575 |
50 | GLN | CD | 178.387 |
57 | ASP | CG | 176.701 |
59 | GLU | CD | 181.032 |
63 | GLU | CD | 181.502 |
67 | GLU | CD | 179.338 |
71 | GLU | CD | 181.037 |
81 | ASP | CG | 178.334 |
93 | ASN | CG | 172.636 |
96 | GLU | CD | 180.667 |
98 | GLN | CD | 176.586 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 665 | 640 | 96.2 |
13C chemical shifts | 508 | 471 | 92.7 |
15N chemical shifts | 116 | 114 | 98.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 221 | 217 | 98.2 |
13C chemical shifts | 220 | 215 | 97.7 |
15N chemical shifts | 105 | 103 | 98.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 444 | 423 | 95.3 |
13C chemical shifts | 288 | 256 | 88.9 |
15N chemical shifts | 11 | 11 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 65 | 64 | 98.5 |
13C chemical shifts | 65 | 64 | 98.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 57 | 44 | 77.2 |
13C chemical shifts | 57 | 29 | 50.9 |