Backbone 1H, 13C, and 15N Chemical Shift Assignments for the catalytic domain of B. anthracis SrtD
GSHMSSQTEH KEGEKVAMLN IPKLKKKFSI YWGADDATLK KGVGMFVSDV TTTPSGGGHT VLSGHRDTVF TDLGQLKEKD TLVLEYDNKT YTYEIQKIWI THADDRTVII KKEEPILTLT TCYPFDYIGD APDRYIIEAK LTGSYSK
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 77.3 % (1328 of 1718) | 75.4 % (669 of 887) | 78.2 % (533 of 682) | 84.6 % (126 of 149) |
Backbone | 86.2 % (752 of 872) | 87.4 % (263 of 301) | 84.8 % (364 of 429) | 88.0 % (125 of 142) |
Sidechain | 70.6 % (693 of 981) | 69.3 % (406 of 586) | 73.7 % (286 of 388) | 14.3 % (1 of 7) |
Aromatic | 48.0 % (71 of 148) | 58.1 % (43 of 74) | 38.9 % (28 of 72) | 0.0 % (0 of 2) |
Methyl | 83.7 % (139 of 166) | 85.5 % (71 of 83) | 81.9 % (68 of 83) |
1. entity
GSHMSSQTEH KEGEKVAMLN IPKLKKKFSI YWGADDATLK KGVGMFVSDV TTTPSGGGHT VLSGHRDTVF TDLGQLKEKD TLVLEYDNKT YTYEIQKIWI THADDRTVII KKEEPILTLT TCYPFDYIGD APDRYIIEAK LTGSYSKSolvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HEPES | natural abundance | 20 mM | |
2 | H2O | natural abundance | 93 % | |
3 | D20 | natural abundance | 7 % |
Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | HEPES | natural abundance | 20 mM | |
5 | D2O | natural abundance | 100 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | TSP | methyl carbon | 0.0 ppm | external | direct | 0.0 |
1H | TSP | methyl carbon | 0.0 ppm | external | direct | 0.0 |
15N | TSP | nitrogen | 0.0 ppm | external | direct | 0.0 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | TSP | methyl carbon | 0.0 ppm | external | direct | 0.0 |
1H | TSP | methyl carbon | 0.0 ppm | external | direct | 0.0 |
15N | TSP | nitrogen | 0.0 ppm | external | direct | 0.0 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | TSP | methyl carbon | 0.0 ppm | external | direct | 0.0 |
1H | TSP | methyl carbon | 0.0 ppm | external | direct | 0.0 |
15N | TSP | nitrogen | 0.0 ppm | external | direct | 0.0 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | TSP | methyl carbon | 0.0 ppm | external | direct | 0.0 |
1H | TSP | methyl carbon | 0.0 ppm | external | direct | 0.0 |
15N | TSP | nitrogen | 0.0 ppm | external | direct | 0.0 |
Bruker Avance - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HEPES | natural abundance | 20 mM | |
2 | H2O | natural abundance | 93 % | |
3 | D20 | natural abundance | 7 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HEPES | natural abundance | 20 mM | |
2 | H2O | natural abundance | 93 % | |
3 | D20 | natural abundance | 7 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HEPES | natural abundance | 20 mM | |
2 | H2O | natural abundance | 93 % | |
3 | D20 | natural abundance | 7 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HEPES | natural abundance | 20 mM | |
2 | H2O | natural abundance | 93 % | |
3 | D20 | natural abundance | 7 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HEPES | natural abundance | 20 mM | |
2 | H2O | natural abundance | 93 % | |
3 | D20 | natural abundance | 7 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HEPES | natural abundance | 20 mM | |
2 | H2O | natural abundance | 93 % | |
3 | D20 | natural abundance | 7 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HEPES | natural abundance | 20 mM | |
2 | H2O | natural abundance | 93 % | |
3 | D20 | natural abundance | 7 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HEPES | natural abundance | 20 mM | |
2 | H2O | natural abundance | 93 % | |
3 | D20 | natural abundance | 7 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HEPES | natural abundance | 20 mM | |
2 | H2O | natural abundance | 93 % | |
3 | D20 | natural abundance | 7 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | HEPES | natural abundance | 20 mM | |
5 | D2O | natural abundance | 100 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | HEPES | natural abundance | 20 mM | |
5 | D2O | natural abundance | 100 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | HEPES | natural abundance | 20 mM | |
5 | D2O | natural abundance | 100 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | HEPES | natural abundance | 20 mM | |
5 | D2O | natural abundance | 100 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | HEPES | natural abundance | 20 mM | |
2 | H2O | natural abundance | 93 % | |
3 | D20 | natural abundance | 7 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | HEPES | natural abundance | 20 mM | |
5 | D2O | natural abundance | 100 % |
Bruker Avance - 500 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | HEPES | natural abundance | 20 mM | |
5 | D2O | natural abundance | 100 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_18152_2ln7.nef |
Input source #2: Coordindates | 2ln7.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 GSHMSSQTEHKEGEKVAMLNIPKLKKKFSIYWGADDATLKKGVGMFVSDVTTTPSGGGHTVLSGHRDTVFTDLGQLKEKDTLVLEYDNKTYTYEIQKIWI |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSHMSSQTEHKEGEKVAMLNIPKLKKKFSIYWGADDATLKKGVGMFVSDVTTTPSGGGHTVLSGHRDTVFTDLGQLKEKDTLVLEYDNKTYTYEIQKIWI -------110-------120-------130-------140------- THADDRTVIIKKEEPILTLTTCYPFDYIGDAPDRYIIEAKLTGSYSK ||||||||||||||||||||||||||||||||||||||||||||||| THADDRTVIIKKEEPILTLTTCYPFDYIGDAPDRYIIEAKLTGSYSK
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 147 | 0 | 0 | 100.0 |
Content subtype: combined_18152_2ln7.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSHMSSQTEHKEGEKVAMLNIPKLKKKFSIYWGADDATLKKGVGMFVSDVTTTPSGGGHTVLSGHRDTVFTDLGQLKEKDTLVLEYDNKTYTYEIQKIWI |||||||||||||||||||||||||||||||| ||||||||||||||||||||||| ||||||||||||||||||||||||||| ......QTEHKEGEKVAMLNIPKLKKKFSIYWGADDAT...GVGMFVSDVTTTPSGGGHTVLSG.........GQLKEKDTLVLEYDNKTYTYEIQKIWI -------110-------120-------130-------140------- THADDRTVIIKKEEPILTLTTCYPFDYIGDAPDRYIIEAKLTGSYSK ||||||||||||||||||||| | ||||||| ||||||||||||||| THADDRTVIIKKEEPILTLTT.Y.FDYIGDA.DRYIIEAKLTGSYSK
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 887 | 645 | 72.7 |
13C chemical shifts | 682 | 525 | 77.0 |
15N chemical shifts | 152 | 121 | 79.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 301 | 255 | 84.7 |
13C chemical shifts | 294 | 243 | 82.7 |
15N chemical shifts | 142 | 121 | 85.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 586 | 390 | 66.6 |
13C chemical shifts | 388 | 282 | 72.7 |
15N chemical shifts | 10 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 86 | 70 | 81.4 |
13C chemical shifts | 86 | 70 | 81.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 74 | 43 | 58.1 |
13C chemical shifts | 72 | 28 | 38.9 |
15N chemical shifts | 2 | 0 | 0.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSHMSSQTEHKEGEKVAMLNIPKLKKKFSIYWGADDATLKKGVGMFVSDVTTTPSGGGHTVLSGHRDTVFTDLGQLKEKDTLVLEYDNKTYTYEIQKIWI ||||||||||||||||||||||||||||||| ||||||||||||||||||||| |||||||||||||||||||||||||||| .......TEHKEGEKVAMLNIPKLKKKFSIYWGADDAT.....GMFVSDVTTTPSGGGHTVLSG........LGQLKEKDTLVLEYDNKTYTYEIQKIWI -------110-------120-------130-------140------- THADDRTVIIKKEEPILTLTTCYPFDYIGDAPDRYIIEAKLTGSYSK ||||||||||||||||||||| | ||||||| ||||||||||||||| THADDRTVIIKKEEPILTLTT.Y.FDYIGDA.DRYIIEAKLTGSYSK
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSHMSSQTEHKEGEKVAMLNIPKLKKKFSIYWGADDATLKKGVGMFVSDVTTTPSGGGHTVLSGHRDTVFTDLGQLKEKDTLVLEYDNKTYTYEIQKIWI |||||||||||||||||||||||||||| ||||||||||||||| ||||||| |||||||||||||||||||||||||||||| ..........KEGEKVAMLNIPKLKKKFSIYWGADDAT...GVGMFVSDVTTTPSG.GHTVLSG......TDLGQLKEKDTLVLEYDNKTYTYEIQKIWI --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140------- THADDRTVIIKKEEPILTLTTCYPFDYIGDAPDRYIIEAKLTGSYSK |||||||||||||||||||||| ||||||||||||||||||||||| THADDRTVIIKKEEPILTLTTC.PFDYIGDAPDRYIIEAKLTGSYS -------110-------120-------130-------140------