BMRB Entry 20053
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR20053
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Title: Solution NMR structure of Insulin A-chain variant peptide PubMed: 19954153
Deposition date: 2008-11-05 Original release date: 2010-03-01
Authors: Sharma, Alok; Zhang, Yong; Ling, Yan; Greer, Allison; Hafler, David; Kent, Sally; Rigby, Alan
Citation: Sharma, Alok; Ling, Yan; Greer, Allison; Hafler, David; Kent, Sally; Zhang, Yong; Rigby, Alan. "Evaluating the intrinsic cysteine redox-dependent states of the A-chain of human insulin using NMR spectroscopy, quantum chemical calculations, and mass spectrometry." J. Phys. Chem. B 114, 585-591 (2010).
Assembly members:
Insulin_A-chain_variant_peptide, polymer, 17 residues, Formula weight is not available
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):
Insulin_A-chain_variant_peptide: KRGIVEQCCTSICSLYQ
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 46 |
| 1H chemical shifts | 119 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | KR-A1-15 | 1 |
Entities:
Entity 1, KR-A1-15 17 residues - Formula weight is not available
| 1 | LYS | ARG | GLY | ILE | VAL | GLU | GLN | CYS | CYS | THR | ||||
| 2 | SER | ILE | CYS | SER | LEU | TYR | GLN |
Samples:
sample_1: Insulin A-chain variant peptide 2.16 mM; DMSO-d6 80%; H2O 20%
sample_conditions_1: pH: 5.5; temperature: 288 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H ROESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
Software:
NMRPipe v2007.030.16.06, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
NMRDraw vversion 3.0 Rev 2007.068.09.07, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - data analysis, peak picking, processing
ANSIG vv3.3, Kraulis - chemical shift assignment, data analysis
CYANA v2.1, Guntert, Mumenthaler and Wuthrich - refinement, structure solution
NMR spectrometers:
- Bruker Avance 600 MHz