BMRB Entry 25714
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR25714
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Title: Chemical shifts of the HLA-B2705 heavy chain in complex with the peptide pVIPR
Deposition date: 2015-07-16 Original release date: 2015-12-02
Authors: Ballaschk, Martin; Schmieder, Peter; Ziegler, Andreas; Diehl, Anne; Uchanska-Ziegler, Barbara
Citation: Ballaschk, Martin; Ziegler, Andreas; Uchanska-Ziegler, Barbara; Diehl, Anne; Schmieder, Peter. "Characterization of HLA-b27:05 and :09 complexed with TIS and pVIPR by NMR" Not known ., .-..
Assembly members:
05_heavy_chain, polymer, 292 residues, 33798.1104 Da.
b2m, polymer, 100 residues, 11864.3434 Da.
pVIPR, polymer, 9 residues, 1393.6 Da.
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
05_heavy_chain: MAHHHHHHVDDDDKIGSHSM
RYFHTSVSRPGRGEPRFITV
GYVDDTLFVRFDSDAASPRE
EPRAPWIEQEGPEYWDRETQ
ICKAKAQTDREDLRTLLRYY
NQSEAGSHTLQNMYGCDVGP
DGRLLRGYHQDAYDGKDYIA
LNEDLSSWTAADTAAQITQR
KWEAARVAEQLRAYLEGECV
EWLRRYLENGKETLQRADPP
KTHVTHHPISDHEATLRCWA
LGFYPAEITLTWQRDGEDQT
QDTELVETRPAGDRTFQKWA
AVVVPSGEEQRYTCHVQHEG
LPKPLTLRWEPS
b2m: MIQRTPKIQVYSRHPAENGK
SNFLNCYVSGFHPSDIEVDL
LKNGERIEKVEHSDLSFSKD
WSFYLLYYTEFTPTEKDEYA
CRVNHVTLSQPKIVKWDRDM
pVIPR: RRKWRRWHL
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 719 |
| 15N chemical shifts | 272 |
| 1H chemical shifts | 272 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | 05p.hc | 1 |
| 2 | 05p.b2m | 2 |
| 3 | 05p.pVIPR | 3 |
Entities:
Entity 1, 05p.hc 292 residues - 33798.1104 Da.
Residues 1-15 (-14-0) represent a non-native affinity tag. This is the extracellular domain of a membrane protein.
| 1 | MET | ALA | HIS | HIS | HIS | HIS | HIS | HIS | VAL | ASP | ||||
| 2 | ASP | ASP | ASP | LYS | ILE | GLY | SER | HIS | SER | MET | ||||
| 3 | ARG | TYR | PHE | HIS | THR | SER | VAL | SER | ARG | PRO | ||||
| 4 | GLY | ARG | GLY | GLU | PRO | ARG | PHE | ILE | THR | VAL | ||||
| 5 | GLY | TYR | VAL | ASP | ASP | THR | LEU | PHE | VAL | ARG | ||||
| 6 | PHE | ASP | SER | ASP | ALA | ALA | SER | PRO | ARG | GLU | ||||
| 7 | GLU | PRO | ARG | ALA | PRO | TRP | ILE | GLU | GLN | GLU | ||||
| 8 | GLY | PRO | GLU | TYR | TRP | ASP | ARG | GLU | THR | GLN | ||||
| 9 | ILE | CYS | LYS | ALA | LYS | ALA | GLN | THR | ASP | ARG | ||||
| 10 | GLU | ASP | LEU | ARG | THR | LEU | LEU | ARG | TYR | TYR | ||||
| 11 | ASN | GLN | SER | GLU | ALA | GLY | SER | HIS | THR | LEU | ||||
| 12 | GLN | ASN | MET | TYR | GLY | CYS | ASP | VAL | GLY | PRO | ||||
| 13 | ASP | GLY | ARG | LEU | LEU | ARG | GLY | TYR | HIS | GLN | ||||
| 14 | ASP | ALA | TYR | ASP | GLY | LYS | ASP | TYR | ILE | ALA | ||||
| 15 | LEU | ASN | GLU | ASP | LEU | SER | SER | TRP | THR | ALA | ||||
| 16 | ALA | ASP | THR | ALA | ALA | GLN | ILE | THR | GLN | ARG | ||||
| 17 | LYS | TRP | GLU | ALA | ALA | ARG | VAL | ALA | GLU | GLN | ||||
| 18 | LEU | ARG | ALA | TYR | LEU | GLU | GLY | GLU | CYS | VAL | ||||
| 19 | GLU | TRP | LEU | ARG | ARG | TYR | LEU | GLU | ASN | GLY | ||||
| 20 | LYS | GLU | THR | LEU | GLN | ARG | ALA | ASP | PRO | PRO | ||||
| 21 | LYS | THR | HIS | VAL | THR | HIS | HIS | PRO | ILE | SER | ||||
| 22 | ASP | HIS | GLU | ALA | THR | LEU | ARG | CYS | TRP | ALA | ||||
| 23 | LEU | GLY | PHE | TYR | PRO | ALA | GLU | ILE | THR | LEU | ||||
| 24 | THR | TRP | GLN | ARG | ASP | GLY | GLU | ASP | GLN | THR | ||||
| 25 | GLN | ASP | THR | GLU | LEU | VAL | GLU | THR | ARG | PRO | ||||
| 26 | ALA | GLY | ASP | ARG | THR | PHE | GLN | LYS | TRP | ALA | ||||
| 27 | ALA | VAL | VAL | VAL | PRO | SER | GLY | GLU | GLU | GLN | ||||
| 28 | ARG | TYR | THR | CYS | HIS | VAL | GLN | HIS | GLU | GLY | ||||
| 29 | LEU | PRO | LYS | PRO | LEU | THR | LEU | ARG | TRP | GLU | ||||
| 30 | PRO | SER |
Entity 2, 05p.b2m 100 residues - 11864.3434 Da.
The first residue (0, M) is the start codon from the bacterial expression system and hence not present in the native protein.
| 1 | MET | ILE | GLN | ARG | THR | PRO | LYS | ILE | GLN | VAL | |
| 2 | TYR | SER | ARG | HIS | PRO | ALA | GLU | ASN | GLY | LYS | |
| 3 | SER | ASN | PHE | LEU | ASN | CYS | TYR | VAL | SER | GLY | |
| 4 | PHE | HIS | PRO | SER | ASP | ILE | GLU | VAL | ASP | LEU | |
| 5 | LEU | LYS | ASN | GLY | GLU | ARG | ILE | GLU | LYS | VAL | |
| 6 | GLU | HIS | SER | ASP | LEU | SER | PHE | SER | LYS | ASP | |
| 7 | TRP | SER | PHE | TYR | LEU | LEU | TYR | TYR | THR | GLU | |
| 8 | PHE | THR | PRO | THR | GLU | LYS | ASP | GLU | TYR | ALA | |
| 9 | CYS | ARG | VAL | ASN | HIS | VAL | THR | LEU | SER | GLN | |
| 10 | PRO | LYS | ILE | VAL | LYS | TRP | ASP | ARG | ASP | MET |
Entity 3, 05p.pVIPR 9 residues - 1393.6 Da.
| 1 | ARG | ARG | LYS | TRP | ARG | ARG | TRP | HIS | LEU |
Samples:
1: 05p.pVIPR 0.33 mM; 05p.b2m 0.33 mM; 05p.hc, [U-13C; U-15N; U-2H], 0.33 mM; Sodium Phosphate 10.00 mM; Sodium Chloride 150.00 mM; H2O 90%; D2O 10%
sample_condition1: ionic strength: 0.160 M; pH: 7.500; pressure: 1.000 atm; temperature: 310.000 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D HNCA | 1 | isotropic | sample_condition1 |
| 3D HN(CO)CA | 1 | isotropic | sample_condition1 |
| 3D HNCACB | 1 | isotropic | sample_condition1 |
| 3D HN(COCA)CB | 1 | isotropic | sample_condition1 |
| 3D HNCO | 1 | isotropic | sample_condition1 |
| 3D HN(CA)CO | 1 | isotropic | sample_condition1 |
| 2D 1H-15N HSQC | 1 | isotropic | sample_condition1 |
Software:
CcpNmr_Analysis v2.4, CCPN - assignments
Topspin v3.2, Bruker - Spectrum processing
nmrDraw vany, NIH - Spectrum analysis, Spectrum display
nmrPipe vany, NIH - Spectrum processing
NMR spectrometers:
- Bruker Avance 600 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts