1H, 13C and 15N backbone and side-chain chemical shift assignments for oxidized 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 | 92.6 % (1188 of 1283) | 93.4 % (621 of 665) | 90.4 % (459 of 508) | 98.2 % (108 of 110) |
Backbone | 95.4 % (620 of 650) | 95.5 % (211 of 221) | 94.4 % (306 of 324) | 98.1 % (103 of 105) |
Sidechain | 90.6 % (668 of 737) | 92.3 % (410 of 444) | 87.8 % (253 of 288) | 100.0 % (5 of 5) |
Aromatic | 66.7 % (76 of 114) | 77.2 % (44 of 57) | 56.1 % (32 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 | oxidized 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 |
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 | oxidized 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 |
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 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 |
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 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 |
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 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 |
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 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 |
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 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 |
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 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 |
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 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 |
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 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 |
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 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 |
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 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 |
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 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 |
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 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 |
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 | oxidized, CA 48.5, CB 38.824 ppm | reduced, CA 62.222, CB 30.465 ppm | n/a |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneContent subtype: bmr16712_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 | 177.714 |
10 | GLU | CD | 180.571 |
17 | GLU | CD | 180.395 |
21 | ASP | CG | 176.236 |
29 | ASN | CG | 173.242 |
36 | ASN | CG | 172.735 |
38 | GLU | CD | 180.386 |
42 | ASP | CG | 175.713 |
50 | GLN | CD | 178.43 |
57 | ASP | CG | 176.906 |
59 | GLU | CD | 181.089 |
63 | GLU | CD | 181.512 |
67 | GLU | CD | 179.223 |
71 | GLU | CD | 181.081 |
81 | ASP | CG | 178.325 |
93 | ASN | CG | 172.765 |
96 | GLU | CD | 180.885 |
98 | GLN | CD | 176.695 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 665 | 641 | 96.4 |
13C chemical shifts | 508 | 463 | 91.1 |
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 | 210 | 95.5 |
15N chemical shifts | 105 | 103 | 98.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 444 | 424 | 95.5 |
13C chemical shifts | 288 | 253 | 87.8 |
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 | 26 | 45.6 |