BMRB Entry 17618
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Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR17618
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Title: 1H and 15N assignments of WALP19-P10 peptide in SDS micelles
Deposition date: 2011-05-02 Original release date: 2012-04-11
Authors: Vostrikov, Vitaly; Courtney, Joseph; Hinton, James; Koeppe, Roger
Citation: Vostrikov, Vitaly; Courtney, Joseph; Hinton, James; Koeppe, Roger. "Comparison of Proline Substitutions at Positions 8 and 10 in WALP19" Not known ., .-..
Assembly members:
WALP19-P10, polymer, 19 residues, 2093.538 Da.
ACE, non-polymer, 44.053 Da.
ETA, non-polymer, 61.083 Da.
Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
WALP19-P10: GWWLALALAPALALALWWA
- assigned_chemical_shifts
| Data type | Count |
| 15N chemical shifts | 23 |
| 1H chemical shifts | 155 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | WALP19-P10 | 1 |
| 2 | ACETYL GROUP | 2 |
| 3 | ETHANOLAMINE | 3 |
Entities:
Entity 1, WALP19-P10 19 residues - 2093.538 Da.
| 1 | GLY | TRP | TRP | LEU | ALA | LEU | ALA | LEU | ALA | PRO | ||||
| 2 | ALA | LEU | ALA | LEU | ALA | LEU | TRP | TRP | ALA |
Entity 2, ACETYL GROUP - C2 H4 O - 44.053 Da.
| 1 | ACE |
Entity 3, ETHANOLAMINE - C2 H7 N O - 61.083 Da.
| 1 | ETA |
Samples:
sample_1: WALP19-P10 7.1 mM; SDS, [U-100% 2H], 465 mM; TFE, [U-100% 2H], 3.4%; H2O 88.3%; D2O 8.3%; potassium phosphate 32 uM
sample_2: WALP19-P10, [U-100% 15N], 3.2 mM; SDS, [U-100% 2H], 400 mM; TFE, [U-100% 2H], 3.4%; H2O 88.3%; D2O 8.3%; potassium phosphate 32 uM
sample_3: WALP19-P10, [U-100% 15N], 3.2 mM; SDS, [U-100% 2H], 400 mM; TFE, [U-100% 2H], 3.4%; H2O 88.3%; D2O 8.3%; potassium phosphate 32 uM
sample_conditions_1: pH: 6.0; temperature: 273 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC T1 | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC T2 | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC NOE | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC T1 | sample_3 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC T2 | sample_3 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC NOE | sample_3 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC T1 | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC T2 | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC NOE | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC T1 | sample_3 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC T2 | sample_3 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC NOE | sample_3 | isotropic | sample_conditions_1 |
Software:
TOPSPIN v2.1, Bruker Biospin - collection, processing
SPARKY v3.114, Goddard - chemical shift assignment, data analysis
X-PLOR NIH v2.24, Schwieters, Kuszewski, Tjandra and Clore - geometry optimization, structure solution
Relax v1.3.7, Edward d, 4 - Model-free analysis
PSVS v1.3, Bhattacharya and Montelione - data analysis
NMR spectrometers:
- Bruker Avance 500 MHz
- Bruker Avance 700 MHz
Related Database Links:
| PDB |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
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SPARKY: Backbone
or all simulated shifts