BMRB Entry 19287
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19287
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Title: Solution structure of a chymotrypsin inhibitor from the Taiwan cobra PubMed: 23896616
Deposition date: 2013-06-05 Original release date: 2013-10-14
Authors: Lin, Yi-Jan; Ikeya, Teppei; Liu, Ting-Hsiu; Chang, Long-Sen
Citation: Lin, Yi-Jan; Ikeya, Teppei; Liu, Ting-Hsiu; Chang, Long-Sen. "'NMR solution structure of a Chymotrypsin inhibitor from the Taiwan cobra Naja naja atra" Molecules 18, 8906-8918 (2013).
Assembly members:
NACI, polymer, 57 residues, 6397.088 Da.
Natural source: Common Name: Taiwan cobra Taxonomy ID: 8656 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Naja atra
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
NACI: RPRFCELAPSAGSCFAFVPS
YYYNQYSNTCHSFTYSGCGG
NANRFRTIDECNRTCVG
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 184 |
| 15N chemical shifts | 58 |
| 1H chemical shifts | 332 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | NACI | 1 |
Entities:
Entity 1, NACI 57 residues - 6397.088 Da.
| 1 | ARG | PRO | ARG | PHE | CYS | GLU | LEU | ALA | PRO | SER | ||||
| 2 | ALA | GLY | SER | CYS | PHE | ALA | PHE | VAL | PRO | SER | ||||
| 3 | TYR | TYR | TYR | ASN | GLN | TYR | SER | ASN | THR | CYS | ||||
| 4 | HIS | SER | PHE | THR | TYR | SER | GLY | CYS | GLY | GLY | ||||
| 5 | ASN | ALA | ASN | ARG | PHE | ARG | THR | ILE | ASP | GLU | ||||
| 6 | CYS | ASN | ARG | THR | CYS | VAL | GLY |
Samples:
sample_NACI: NACI, [U-13C; U-15N], 1.5 mM
sample_conditions_1: ionic strength: 0.05 M; pH: 3.0; pressure: 1 atm; temperature: 295 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D HNCACB | sample_NACI | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_NACI | isotropic | sample_conditions_1 |
| 3D HN(CA)CO | sample_NACI | isotropic | sample_conditions_1 |
| 3D HCACO | sample_NACI | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | sample_NACI | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_NACI | isotropic | sample_conditions_1 |
| 3D C(CO)NH | sample_NACI | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_NACI | isotropic | sample_conditions_1 |
| 2D CB(CGCD)HD | sample_NACI | isotropic | sample_conditions_1 |
| 2D CB(CGCDCE)HE | sample_NACI | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_NACI | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_NACI | isotropic | sample_conditions_1 |
Software:
CYANA, Guntert, Mumenthaler and Wuthrich - structure solution
SPARKY, Goddard - data analysis
VNMRJ, Varian - processing
OPAL v1.4, Luginbuhl, Guntert, Billeter and Wuthrich - geometry optimization
NMR spectrometers:
- Varian VNMRS 600 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts