BMRB Entry 5206
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR5206
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Title: Backbone and sidechain 1H, 13C, and 15N Chemical Shift Assignments for Human S100B in Calcium-bound Form PubMed: 9519411
Deposition date: 2001-11-12 Original release date: 2002-05-24
Authors: Smith, Steven; Shaw, Gary
Citation: Smith, Steven; Shaw, Gary. "A novel calcium-sensitive switch revealed by the structure of human S100B in the calcium-bound form " Structure 6, 211-222 (1998).
Assembly members:
S100B, polymer, 92 residues, Formula weight is not available
CA, non-polymer, 40.078 Da.
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: recombinant technology
Entity Sequences (FASTA):
S100B: MSELEKAMVALIDVFHQYSG
REGDKHKLKKSELKELINNE
LSHFLEEIKEQEVVDKVMET
LDNDGDGECDFQEFMAFVAM
VTTACHEFFEHE
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 523 |
| 13C chemical shifts | 332 |
| 15N chemical shifts | 93 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | S100B subunit 1 | 1 |
| 2 | S100B subunit 2 | 1 |
| 3 | CALCIUM (II) ION 1 | 2 |
| 4 | CALCIUM (II) ION 2 | 2 |
| 5 | CALCIUM (II) ION 3 | 2 |
| 6 | CALCIUM (II) ION 4 | 2 |
Entities:
Entity 1, S100B subunit 1 92 residues - Formula weight is not available
| 1 | MET | SER | GLU | LEU | GLU | LYS | ALA | MET | VAL | ALA | ||||
| 2 | LEU | ILE | ASP | VAL | PHE | HIS | GLN | TYR | SER | GLY | ||||
| 3 | ARG | GLU | GLY | ASP | LYS | HIS | LYS | LEU | LYS | LYS | ||||
| 4 | SER | GLU | LEU | LYS | GLU | LEU | ILE | ASN | ASN | GLU | ||||
| 5 | LEU | SER | HIS | PHE | LEU | GLU | GLU | ILE | LYS | GLU | ||||
| 6 | GLN | GLU | VAL | VAL | ASP | LYS | VAL | MET | GLU | THR | ||||
| 7 | LEU | ASP | ASN | ASP | GLY | ASP | GLY | GLU | CYS | ASP | ||||
| 8 | PHE | GLN | GLU | PHE | MET | ALA | PHE | VAL | ALA | MET | ||||
| 9 | VAL | THR | THR | ALA | CYS | HIS | GLU | PHE | PHE | GLU | ||||
| 10 | HIS | GLU |
Entity 2, CALCIUM (II) ION 1 - Ca - 40.078 Da.
| 1 | CA |
Samples:
Sample_1: S100B, [U-95% 13C; U-90% 15N], 2.0 – 2.5 mM
Ex-cond_1: pH: 7.05; temperature: 308 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| HNCACB | Sample_1 | not available | Ex-cond_1 |
| CBCACONH | Sample_1 | not available | Ex-cond_1 |
| HNCO | Sample_1 | not available | Ex-cond_1 |
| HNHA | Sample_1 | not available | Ex-cond_1 |
| 1H-15N NOESY | Sample_1 | not available | Ex-cond_1 |
| 1H-15N HSQC | Sample_1 | not available | Ex-cond_1 |
| 1H-13C HSQC | Sample_1 | not available | Ex-cond_1 |
| 1H-13C NOESY | Sample_1 | not available | Ex-cond_1 |
| HCCH-TOCSY | Sample_1 | not available | Ex-cond_1 |
Software:
NMRPipe - data processing
NMRPipp vNMRPipp - peak assignments
NMR spectrometers:
- Varian UNITY 500 MHz
Related Database Links:
| SWISS-PROT | P50114 Q6YNR6 P04271 |
| REF | XP_001097929 NP_033141 XP_001097830 NP_001076199 NP_006263 |
| GenBank | AAL12231 AAH01766 AAH61178 AAA03075 AAA60367 |
| PRF | 2003367B |
| DBJ | BAE88979 BAE22413 BAE36647 BAE22214 |
| EMBL | CAG46920 |
| PDB | |
| BMRB | 5377 |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts