BMRB Entry 4203
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR4203
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Citation: Yamamoto, Hitoshi; Sejbal, Jan; York, Eunice; Stewart, John; Possani, Lourival; Kotovych, George. "An NMR Conformational Analysis of Synthetic Peptide
Cn2(1-15)NH2-S-S-AcetylCn2(52-66)NH2 from the New World Centruroides Noxius
2(Cn2) Scorpion Toxin. Comparison of the Structure with those of the
Centruroides Scorpion Toxins." Biopolymers 49, 277-286 (1999).
Assembly members:
Cn2(1-15)NH2, polymer, 16 residues, Formula weight is not available
Ac-Cn2(52-66)NH2, polymer, 15 residues, Formula weight is not available
Natural source: Common Name: Centruroides noxius 2 Taxonomy ID: 6878 Superkingdom: Eucaryota Kingdom: Metazoa Genus/species: Centruroides noxius
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
Cn2(1-15)NH2: KEGYLVDKNTGCKYQX
Ac-Cn2(52-66)NH2: XEQAIVWPLPNKRCX
- assigned_chemical_shifts
- coupling_constants
| Data type | Count |
| 1H chemical shifts | 188 |
| coupling constants | 21 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Cn2(1-15)NH2 | 1 |
| 2 | Ac-Cn2(52-66)NH2 | 2 |
Entities:
Entity 1, Cn2(1-15)NH2 16 residues - Formula weight is not available
| 1 | LYS | GLU | GLY | TYR | LEU | VAL | ASP | LYS | ASN | THR | ||||
| 2 | GLY | CYS | LYS | TYR | GLN | NH2 |
Entity 2, Ac-Cn2(52-66)NH2 15 residues - Formula weight is not available
| 1 | 3NF | GLU | GLN | ALA | ILE | VAL | TRP | PRO | LEU | PRO | ||||
| 2 | ASN | LYS | ARG | CYS | SET |
Samples:
sample_one: Cn2(1-15)NH2 5.0 mM; Ac-Cn2(52-66)NH2 5.0 mM
sample_conditions_one: pH: 5.5; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 1H NOESY | sample_one | not available | sample_conditions_one |
| 1H TOCY | sample_one | not available | sample_conditions_one |
| 1H DQF-COSY | sample_one | not available | sample_conditions_one |
Software:
PIPP v3.99 - Peak picking and assignments
X-PLOR v3.852 - Molecular dynamics calculations
NMR spectrometers:
- Varian INOVA 600 MHz
- Varian Unity 500 MHz