1H, 13C, and 15N chemical shift assignments of the Sushi 1 domain of GABAbR1a
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS7:SG | 1:CYS58:SG |
2 | disulfide | sing | 1:CYS44:SG | 1:CYS73:SG |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 87.6 % (841 of 960) | 88.0 % (442 of 502) | 87.6 % (326 of 372) | 84.9 % (73 of 86) |
Backbone | 86.8 % (427 of 492) | 86.6 % (149 of 172) | 87.2 % (211 of 242) | 85.9 % (67 of 78) |
Sidechain | 88.7 % (481 of 542) | 88.8 % (293 of 330) | 89.2 % (182 of 204) | 75.0 % (6 of 8) |
Aromatic | 65.1 % (56 of 86) | 65.1 % (28 of 43) | 66.7 % (26 of 39) | 50.0 % (2 of 4) |
Methyl | 94.7 % (72 of 76) | 94.7 % (36 of 38) | 94.7 % (36 of 38) |
1. Sushi1
GPTSEGCQII HPPWEGGIRY RGLTRDQVKA INFLPVDYEI EYVCRGEREV VGPKVRKCLA NGSWTDMDTP SRCVR2. APPP
DDSDVWWGGSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Sushi1 | [U-13C; U-15N] | 1 mM | |
2 | APP | natural abundance | 3 mM | |
3 | potassium phosphate | natural abundance | 50 mM | |
4 | sodium chloride | natural abundance | 50 mM | |
5 | sodium azide | natural abundance | 0.01 % | |
6 | D2O | [U-100% 2H] | 10 % |
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 | internal | direct | 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 | internal | direct | 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 | internal | direct | 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 | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Sushi1 | [U-13C; U-15N] | 1 mM | |
2 | APP | natural abundance | 3 mM | |
3 | potassium phosphate | natural abundance | 50 mM | |
4 | sodium chloride | natural abundance | 50 mM | |
5 | sodium azide | natural abundance | 0.01 % | |
6 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Sushi1 | [U-13C; U-15N] | 1 mM | |
2 | APP | natural abundance | 3 mM | |
3 | potassium phosphate | natural abundance | 50 mM | |
4 | sodium chloride | natural abundance | 50 mM | |
5 | sodium azide | natural abundance | 0.01 % | |
6 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Sushi1 | [U-13C; U-15N] | 1 mM | |
2 | APP | natural abundance | 3 mM | |
3 | potassium phosphate | natural abundance | 50 mM | |
4 | sodium chloride | natural abundance | 50 mM | |
5 | sodium azide | natural abundance | 0.01 % | |
6 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Sushi1 | [U-13C; U-15N] | 1 mM | |
2 | APP | natural abundance | 3 mM | |
3 | potassium phosphate | natural abundance | 50 mM | |
4 | sodium chloride | natural abundance | 50 mM | |
5 | sodium azide | natural abundance | 0.01 % | |
6 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Sushi1 | [U-13C; U-15N] | 1 mM | |
2 | APP | natural abundance | 3 mM | |
3 | potassium phosphate | natural abundance | 50 mM | |
4 | sodium chloride | natural abundance | 50 mM | |
5 | sodium azide | natural abundance | 0.01 % | |
6 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Sushi1 | [U-13C; U-15N] | 1 mM | |
2 | APP | natural abundance | 3 mM | |
3 | potassium phosphate | natural abundance | 50 mM | |
4 | sodium chloride | natural abundance | 50 mM | |
5 | sodium azide | natural abundance | 0.01 % | |
6 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Sushi1 | [U-13C; U-15N] | 1 mM | |
2 | APP | natural abundance | 3 mM | |
3 | potassium phosphate | natural abundance | 50 mM | |
4 | sodium chloride | natural abundance | 50 mM | |
5 | sodium azide | natural abundance | 0.01 % | |
6 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Sushi1 | [U-13C; U-15N] | 1 mM | |
2 | APP | natural abundance | 3 mM | |
3 | potassium phosphate | natural abundance | 50 mM | |
4 | sodium chloride | natural abundance | 50 mM | |
5 | sodium azide | natural abundance | 0.01 % | |
6 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Sushi1 | [U-13C; U-15N] | 1 mM | |
2 | APP | natural abundance | 3 mM | |
3 | potassium phosphate | natural abundance | 50 mM | |
4 | sodium chloride | natural abundance | 50 mM | |
5 | sodium azide | natural abundance | 0.01 % | |
6 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Sushi1 | [U-13C; U-15N] | 1 mM | |
2 | APP | natural abundance | 3 mM | |
3 | potassium phosphate | natural abundance | 50 mM | |
4 | sodium chloride | natural abundance | 50 mM | |
5 | sodium azide | natural abundance | 0.01 % | |
6 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Sushi1 | [U-13C; U-15N] | 1 mM | |
2 | APP | natural abundance | 3 mM | |
3 | potassium phosphate | natural abundance | 50 mM | |
4 | sodium chloride | natural abundance | 50 mM | |
5 | sodium azide | natural abundance | 0.01 % | |
6 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Sushi1 | [U-13C; U-15N] | 1 mM | |
2 | APP | natural abundance | 3 mM | |
3 | potassium phosphate | natural abundance | 50 mM | |
4 | sodium chloride | natural abundance | 50 mM | |
5 | sodium azide | natural abundance | 0.01 % | |
6 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Sushi1 | [U-13C; U-15N] | 1 mM | |
2 | APP | natural abundance | 3 mM | |
3 | potassium phosphate | natural abundance | 50 mM | |
4 | sodium chloride | natural abundance | 50 mM | |
5 | sodium azide | natural abundance | 0.01 % | |
6 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Sushi1 | [U-13C; U-15N] | 1 mM | |
2 | APP | natural abundance | 3 mM | |
3 | potassium phosphate | natural abundance | 50 mM | |
4 | sodium chloride | natural abundance | 50 mM | |
5 | sodium azide | natural abundance | 0.01 % | |
6 | D2O | [U-100% 2H] | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Sushi1 | [U-13C; U-15N] | 1 mM | |
2 | APP | natural abundance | 3 mM | |
3 | potassium phosphate | natural abundance | 50 mM | |
4 | sodium chloride | natural abundance | 50 mM | |
5 | sodium azide | natural abundance | 0.01 % | |
6 | D2O | [U-100% 2H] | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_27581_6hkc.nef |
Input source #2: Coordindates | 6hkc.cif |
Diamagnetism of the molecular assembly | True (excluding Oxygen atoms) |
Whether the assembly has a disulfide bond | True (see coordinates for details) |
Whether the assembly has a other bond | None |
Whether the assembly contains a cyclic polymer | None |
Overall data processing status | Warning |
Disulfide bonds
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Ã…) |
---|---|---|---|---|
A:7:CYS:SG | A:58:CYS:SG | oxidized, CA 56.70848, CB 42.35938 ppm | oxidized, CA 54.85901, CB 35.61291 ppm | 2.03 |
A:44:CYS:SG | A:73:CYS:SG | oxidized, CA 53.24521, CB 42.86205 ppm | oxidized, CA 55.28123, CB 42.21554 ppm | 2.032 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
--------10--------20--------30--------40--------50--------60--------70----- GPTSEGCQIIHPPWEGGIRYRGLTRDQVKAINFLPVDYEIEYVCRGEREVVGPKVRKCLANGSWTDMDTPSRCVR ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GPTSEGCQIIHPPWEGGIRYRGLTRDQVKAINFLPVDYEIEYVCRGEREVVGPKVRKCLANGSWTDMDTPSRCVR
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 75 | 0 | 0 | 100.0 |
Content subtype: combined_27581_6hkc.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70----- GPTSEGCQIIHPPWEGGIRYRGLTRDQVKAINFLPVDYEIEYVCRGEREVVGPKVRKCLANGSWTDMDTPSRCVR ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GPTSEGCQIIHPPWEGGIRYRGLTRDQVKAINFLPVDYEIEYVCRGEREVVGPKVRKCLANGSWTDMDTPSRCVR
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 455 | 441 | 96.9 |
13C chemical shifts | 335 | 326 | 97.3 |
15N chemical shifts | 83 | 73 | 88.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 152 | 149 | 98.0 |
13C chemical shifts | 150 | 144 | 96.0 |
15N chemical shifts | 69 | 67 | 97.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 303 | 292 | 96.4 |
13C chemical shifts | 185 | 182 | 98.4 |
15N chemical shifts | 14 | 6 | 42.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 37 | 37 | 100.0 |
13C chemical shifts | 37 | 37 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 31 | 28 | 90.3 |
13C chemical shifts | 29 | 26 | 89.7 |
15N chemical shifts | 2 | 2 | 100.0 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60--------70----- GPTSEGCQIIHPPWEGGIRYRGLTRDQVKAINFLPVDYEIEYVCRGEREVVGPKVRKCLANGSWTDMDTPSRCVR |||||||||| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .PTSEGCQIIH.PWEGGIRYRGLTRDQVKAINFLPVDYEIEYVCRGEREVVGPKVRKCLANGSWTDMDTPSRCVR
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70----- GPTSEGCQIIHPPWEGGIRYRGLTRDQVKAINFLPVDYEIEYVCRGEREVVGPKVRKCLANGSWTDMDTPSRCVR |||||||||||||||||||||||||||||||||| |||||||||||||||||||||||||||||||||||||| .PTSEGCQIIHPPWEGGIRYRGLTRDQVKAINFLP.DYEIEYVCRGEREVVGPKVRKCLANGSWTDMDTPSRCV --------10--------20--------30--------40--------50--------60--------70----