BMRB Entry 19847
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19847
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Title: solution structure of alpha amylase inhibitor peptide aS1 from Allatide scholaris
Deposition date: 2014-03-10 Original release date: 2014-11-13
Authors: Wang, Shujing; Nguyen, Quoc Thuc Phuong; Tam, James P.
Citation: Wang, Shujing; Nguyen, Quoc Thuc Phuong; Tam, James P.. "solution structure of alpha-amylase inhibitor peptide aS1 from Allatide scholaris" Not known ., .-..
Assembly members:
entity, polymer, 30 residues, 3376.976 Da.
Natural source: Common Name: Milky Pine Taxonomy ID: 52822 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Alstonia scholaris
Experimental source: Production method: purified from the natural source
Entity Sequences (FASTA):
entity: CRPYGYRCDGVINQCCDPYH
CTPPLIGICL
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 187 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity | 1 |
Entities:
Entity 1, entity 30 residues - 3376.976 Da.
| 1 | CYS | ARG | PRO | TYR | GLY | TYR | ARG | CYS | ASP | GLY | |
| 2 | VAL | ILE | ASN | GLN | CYS | CYS | ASP | PRO | TYR | HIS | |
| 3 | CYS | THR | PRO | PRO | LEU | ILE | GLY | ILE | CYS | LEU |
Samples:
sample_1: aS1 1 mM; H2O 95%; D2O 5%
sample_conditions_1: ionic strength: 0 M; pH: 3.2; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
TOPSPIN, Bruker Biospin - collection
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
NMRspy, Zheng Yu, Xu Yingqi and Yang Daiwen - chemical shift assignment
NMRDraw, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - data analysis
CYANA, Guntert, Mumenthaler and Wuthrich - refinement
Molmol, Koradi, Billeter and Wuthrich - geometry optimization
ProcheckNMR, Laskowski and MacArthur - geometry optimization
NMR spectrometers:
- Bruker Avance 600 MHz