1H, 13C and 15N chemical shift assignments of thioredoxin 2 from Pseudomonas aeruginosa PAO1 in its reduced form
MKTRYSAEAP ARDELDRLAG PTLVEFGTDW CGHCQAAQPL LAEVFSDYPE VGHLKVEDGP GRRLGRSFQV KLWPTFVFLR DGREVARVVR PGSASVLEEA FESLVGEGHH HHHH
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 88.1 % (1142 of 1296) | 87.8 % (589 of 671) | 87.5 % (449 of 513) | 92.9 % (104 of 112) |
Backbone | 92.5 % (620 of 670) | 91.8 % (213 of 232) | 92.7 % (307 of 331) | 93.5 % (100 of 107) |
Sidechain | 84.6 % (617 of 729) | 85.6 % (376 of 439) | 83.2 % (237 of 285) | 80.0 % (4 of 5) |
Aromatic | 66.7 % (88 of 132) | 78.8 % (52 of 66) | 53.1 % (34 of 64) | 100.0 % (2 of 2) |
Methyl | 100.0 % (116 of 116) | 100.0 % (58 of 58) | 100.0 % (58 of 58) |
1. Pstrx2
MKTRYSAEAP ARDELDRLAG PTLVEFGTDW CGHCQAAQPL LAEVFSDYPE VGHLKVEDGP GRRLGRSFQV KLWPTFVFLR DGREVARVVR PGSASVLEEA FESLVGEGHH HHHHSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Pstrx2 | [U-99% 13C; U-99% 15N] | 0.8 mM | |
2 | NaCl | natural abundance | 150 mM | |
3 | KPO4 | natural abundance | 10 mM |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | na | indirect | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | na | indirect | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | na | indirect | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | na | indirect | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Pstrx2 | [U-99% 13C; U-99% 15N] | 0.8 mM | |
2 | NaCl | natural abundance | 150 mM | |
3 | KPO4 | natural abundance | 10 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Pstrx2 | [U-99% 13C; U-99% 15N] | 0.8 mM | |
2 | NaCl | natural abundance | 150 mM | |
3 | KPO4 | natural abundance | 10 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Pstrx2 | [U-99% 13C; U-99% 15N] | 0.8 mM | |
2 | NaCl | natural abundance | 150 mM | |
3 | KPO4 | natural abundance | 10 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Pstrx2 | [U-99% 13C; U-99% 15N] | 0.8 mM | |
2 | NaCl | natural abundance | 150 mM | |
3 | KPO4 | natural abundance | 10 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Pstrx2 | [U-99% 13C; U-99% 15N] | 0.8 mM | |
2 | NaCl | natural abundance | 150 mM | |
3 | KPO4 | natural abundance | 10 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Pstrx2 | [U-99% 13C; U-99% 15N] | 0.8 mM | |
2 | NaCl | natural abundance | 150 mM | |
3 | KPO4 | natural abundance | 10 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Pstrx2 | [U-99% 13C; U-99% 15N] | 0.8 mM | |
2 | NaCl | natural abundance | 150 mM | |
3 | KPO4 | natural abundance | 10 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Pstrx2 | [U-99% 13C; U-99% 15N] | 0.8 mM | |
2 | NaCl | natural abundance | 150 mM | |
3 | KPO4 | natural abundance | 10 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Pstrx2 | [U-99% 13C; U-99% 15N] | 0.8 mM | |
2 | NaCl | natural abundance | 150 mM | |
3 | KPO4 | natural abundance | 10 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Pstrx2 | [U-99% 13C; U-99% 15N] | 0.8 mM | |
2 | NaCl | natural abundance | 150 mM | |
3 | KPO4 | natural abundance | 10 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Pstrx2 | [U-99% 13C; U-99% 15N] | 0.8 mM | |
2 | NaCl | natural abundance | 150 mM | |
3 | KPO4 | natural abundance | 10 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Pstrx2 | [U-99% 13C; U-99% 15N] | 0.8 mM | |
2 | NaCl | natural abundance | 150 mM | |
3 | KPO4 | natural abundance | 10 mM |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 7.4
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Pstrx2 | [U-99% 13C; U-99% 15N] | 0.8 mM | |
2 | NaCl | natural abundance | 150 mM | |
3 | KPO4 | natural abundance | 10 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_18130_2lrc.nef |
Input source #2: Coordindates | 2lrc.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 | None |
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)
NoneNon-standard residues
NoneSequence alignments
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MKTRYSAEAPARDELDRLAGPTLVEFGTDWCGHCQAAQPLLAEVFSDYPEVGHLKVEDGPGRRLGRSFQVKLWPTFVFLRDGREVARVVRPGSASVLEEA |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MKTRYSAEAPARDELDRLAGPTLVEFGTDWCGHCQAAQPLLAEVFSDYPEVGHLKVEDGPGRRLGRSFQVKLWPTFVFLRDGREVARVVRPGSASVLEEA -------110---- FESLVGEGHHHHHH |||||||||||||| FESLVGEGHHHHHH
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 114 | 0 | 0 | 100.0 |
Content subtype: combined_18130_2lrc.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MKTRYSAEAPARDELDRLAGPTLVEFGTDWCGHCQAAQPLLAEVFSDYPEVGHLKVEDGPGRRLGRSFQVKLWPTFVFLRDGREVARVVRPGSASVLEEA |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ..TRYSAEAPARDELDRLAGPTLVEFGTDWCGHCQAAQPLLAEVFSDYPEVGHLKVEDGPGRRLGRSFQVKLWPTFVFLRDGREVARVVRPGSASVLEEA --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110---- FESLVGEGHHHHHH |||||||||| FESLVGEGHH -------110
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
8 | GLU | CD | 182.503 |
13 | ASP | CG | 179.465 |
14 | GLU | CD | 183.624 |
16 | ASP | CG | 178.404 |
25 | GLU | CD | 181.328 |
29 | ASP | CG | 178.997 |
35 | GLN | CD | 179.566 |
38 | GLN | CD | 180.737 |
43 | GLU | CD | 183.321 |
47 | ASP | CG | 180.015 |
50 | GLU | CD | 183.948 |
57 | GLU | CD | 183.157 |
58 | ASP | CG | 179.724 |
69 | GLN | CD | 180.57 |
81 | ASP | CG | 181.378 |
84 | GLU | CD | 183.322 |
98 | GLU | CD | 183.17 |
99 | GLU | CD | 183.157 |
102 | GLU | CD | 183.742 |
107 | GLU | CD | 184.48 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 671 | 598 | 89.1 |
13C chemical shifts | 513 | 456 | 88.9 |
15N chemical shifts | 122 | 106 | 86.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 232 | 217 | 93.5 |
13C chemical shifts | 228 | 216 | 94.7 |
15N chemical shifts | 107 | 100 | 93.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 439 | 381 | 86.8 |
13C chemical shifts | 285 | 240 | 84.2 |
15N chemical shifts | 15 | 6 | 40.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 59 | 58 | 98.3 |
13C chemical shifts | 59 | 58 | 98.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 66 | 51 | 77.3 |
13C chemical shifts | 64 | 34 | 53.1 |
15N chemical shifts | 2 | 2 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MKTRYSAEAPARDELDRLAGPTLVEFGTDWCGHCQAAQPLLAEVFSDYPEVGHLKVEDGPGRRLGRSFQVKLWPTFVFLRDGREVARVVRPGSASVLEEA |||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||||||||||||||||||| ..TRYSAEAPARDELDRLAGPTLVEFGTDWCGHCQAAQPLLAEVFSDYPEVGHLKVEDGP..RLGRSFQVKLWPTFVFLRDGREVARVVRPGSASVLEEA --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110---- FESLVGEGHHHHHH |||||||| | FESLVGEG.H -------110
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MKTRYSAEAPARDELDRLAGPTLVEFGTDWCGHCQAAQPLLAEVFSDYPEVGHLKVEDGPGRRLGRSFQVKLWPTFVFLRDGREVARVVRPGSASVLEEA |||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||||||||| |||||||| ..TRYSAEAPARDELDRLAGPTLVEFGTDWCGHCQAAQPLLAEVFSDYPEVGHLKVED....RLGRSFQVKLWPTFVFLRDGREVARVVR..SASVLEEA --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110---- FESLVGEGHHHHHH |||||||||| FESLVGEGHH -------110