Backbone 1H, 13C, and 15N Chemical Shift Assignments and NMR structure for potential drug target from Burkholderia thailandensis E264'
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 92.2 % (768 of 833) | 87.7 % (377 of 430) | 96.3 % (315 of 327) | 100.0 % (76 of 76) |
Backbone | 99.8 % (427 of 428) | 99.3 % (142 of 143) | 100.0 % (215 of 215) | 100.0 % (70 of 70) |
Sidechain | 86.6 % (412 of 476) | 81.9 % (235 of 287) | 93.4 % (171 of 183) | 100.0 % (6 of 6) |
Aromatic | 71.7 % (33 of 46) | 73.9 % (17 of 23) | 69.6 % (16 of 23) | |
Methyl | 97.0 % (97 of 100) | 96.0 % (48 of 50) | 98.0 % (49 of 50) |
1. entity
MDRIFMTRTE ALEFLLKAHQ TAVDKIGHPS HKQTPADHAA IEALDRLLLD VRARRVDQFQ INASAAQIIV TDSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Putative uncharacterized protein (BTH_I2711) | [U-95% 13C; U-95% 15N] | 7.2 mg/mL |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
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 |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
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 |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
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 |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Bruker AMX - 500 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Putative uncharacterized protein (BTH_I2711) | [U-95% 13C; U-95% 15N] | 7.2 mg/mL |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Putative uncharacterized protein (BTH_I2711) | [U-95% 13C; U-95% 15N] | 7.2 mg/mL |
Bruker AMX - 500 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Putative uncharacterized protein (BTH_I2711) | [U-95% 13C; U-95% 15N] | 7.2 mg/mL |
Bruker AMX - 500 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Putative uncharacterized protein (BTH_I2711) | [U-95% 13C; U-95% 15N] | 7.2 mg/mL |
Bruker AMX - 500 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Putative uncharacterized protein (BTH_I2711) | [U-95% 13C; U-95% 15N] | 7.2 mg/mL |
Bruker AMX - 500 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Putative uncharacterized protein (BTH_I2711) | [U-95% 13C; U-95% 15N] | 7.2 mg/mL |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Putative uncharacterized protein (BTH_I2711) | [U-95% 13C; U-95% 15N] | 7.2 mg/mL |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Putative uncharacterized protein (BTH_I2711) | [U-95% 13C; U-95% 15N] | 7.2 mg/mL |
Bruker AMX - 500 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Putative uncharacterized protein (BTH_I2711) | [U-95% 13C; U-95% 15N] | 7.2 mg/mL |
Bruker Avance - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Putative uncharacterized protein (BTH_I2711) | [U-95% 13C; U-95% 15N] | 7.2 mg/mL |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25083_2mrl.nef |
Input source #2: Coordindates | 2mrl.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-- MDRIFMTRTEALEFLLKAHQTAVDKIGHPSHKQTPADHAAIEALDRLLLDVRARRVDQFQINASAAQIIVTD |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MDRIFMTRTEALEFLLKAHQTAVDKIGHPSHKQTPADHAAIEALDRLLLDVRARRVDQFQINASAAQIIVTD
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 72 | 0 | 0 | 100.0 |
Content subtype: combined_25083_2mrl.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70-- MDRIFMTRTEALEFLLKAHQTAVDKIGHPSHKQTPADHAAIEALDRLLLDVRARRVDQFQINASAAQIIVTD |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MDRIFMTRTEALEFLLKAHQTAVDKIGHPSHKQTPADHAAIEALDRLLLDVRARRVDQFQINASAAQIIVTD
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
20 | GLN | CD | 180.535 |
33 | GLN | CD | 179.84 |
58 | GLN | CD | 180.331 |
60 | GLN | CD | 180.4 |
62 | ASN | CG | 176.394 |
67 | GLN | CD | 179.215 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 430 | 372 | 86.5 |
13C chemical shifts | 327 | 315 | 96.3 |
15N chemical shifts | 82 | 76 | 92.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 143 | 142 | 99.3 |
13C chemical shifts | 144 | 144 | 100.0 |
15N chemical shifts | 70 | 70 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 287 | 230 | 80.1 |
13C chemical shifts | 183 | 171 | 93.4 |
15N chemical shifts | 12 | 6 | 50.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 52 | 48 | 92.3 |
13C chemical shifts | 52 | 50 | 96.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 23 | 16 | 69.6 |
13C chemical shifts | 23 | 16 | 69.6 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70-- MDRIFMTRTEALEFLLKAHQTAVDKIGHPSHKQTPADHAAIEALDRLLLDVRARRVDQFQINASAAQIIVTD |||||||||||||||||||||||||||| ||||||||||||||||||||||||||||| |||||||||| .DRIFMTRTEALEFLLKAHQTAVDKIGHP...QTPADHAAIEALDRLLLDVRARRVDQFQI.ASAAQIIVTD
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70-- MDRIFMTRTEALEFLLKAHQTAVDKIGHPSHKQTPADHAAIEALDRLLLDVRARRVDQFQINASAAQIIVTD |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MDRIFMTRTEALEFLLKAHQTAVDKIGHPSHKQTPADHAAIEALDRLLLDVRARRVDQFQINASAAQIIVTD
--------10--------20--------30--------40--------50--------60--------70-- MDRIFMTRTEALEFLLKAHQTAVDKIGHPSHKQTPADHAAIEALDRLLLDVRARRVDQFQINASAAQIIVTD ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .DRIFMTRTEALEFLLKAHQTAVDKIGHPSHKQTPADHAAIEALDRLLLDVRARRVDQFQINASAAQIIVTD