BMRB Entry 4509
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR4509
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Title: Automated 2D NOESY Assignment and Structure Calculation of crambin(S22/I25) with Self-Correcting Distance Geometry Based NOAH/DIAMOND Programs PubMed: 9887292
Deposition date: 1999-10-08 Original release date: 2000-10-06
Authors: Xu, Y.; Wu, J.; Gorenstein, D.; Braun, W.
Citation: Xu, Y.; Wu, J.; Gorenstein, D.; Braun, W.. "Automated 2D NOESY assignment and structure calculation of Crambin(S22/I25) with the self-correcting distance geometry based NOAH/DIAMOD programs" J. Magn. Reson. 136, 76-85 (1999).
Assembly members:
crambin, polymer, 46 residues, Formula weight is not available
Natural source: Common Name: Abyssinian crambe Taxonomy ID: 3271 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Crambe abyssinica
Experimental source: Production method: .
Entity Sequences (FASTA):
crambin: TTCCPSIVARSNFNVCRLPG
TSEAICATYTGCIIIPGATC
PGDYAN
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 256 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | crambin | 1 |
Entities:
Entity 1, crambin 46 residues - Formula weight is not available
| 1 | THR | THR | CYS | CYS | PRO | SER | ILE | VAL | ALA | ARG | ||||
| 2 | SER | ASN | PHE | ASN | VAL | CYS | ARG | LEU | PRO | GLY | ||||
| 3 | THR | SER | GLU | ALA | ILE | CYS | ALA | THR | TYR | THR | ||||
| 4 | GLY | CYS | ILE | ILE | ILE | PRO | GLY | ALA | THR | CYS | ||||
| 5 | PRO | GLY | ASP | TYR | ALA | ASN |
Samples:
sample_1: crambin 2.5 mM; acetone, [U-2H], 75%; H2O 20%; D2O 5%
sample_cond_1: pH: 6.5; temperature: 298 K; pressure: 1 atm
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D NOESY | sample_1 | not available | sample_cond_1 |
| DQF-COSY | sample_1 | not available | sample_cond_1 |
| 2D TOCSY | sample_1 | not available | sample_cond_1 |
Software:
NOAH v1.0 - STRUCTURE SOLUTION
DIAMOD v1.0 - STRUCTURE SOLUTION
FANTOM v4.0 - REFINEMENT
NMR spectrometers:
- Varian VXRS 600 MHz