BMRB Entry 30213
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30213
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Title: Ocellatin-F1, solution structure in TFE by NMR spectroscopy
Deposition date: 2016-12-18 Original release date: 2017-03-24
Authors: Gusmao, K.; dos Santos, D.; Santos, V.; Pilo-Veloso, D.; de Lima, M.; Resende, J.
Citation: Gusmao, K.; dos Santos, D.; Santos, V.; Pilo-Veloso, D.; de Lima, M.; Resende, J.. "Ocellatin-F1" . ., .-..
Assembly members:
entity_1, polymer, 26 residues, 2552.089 Da.
Natural source: Common Name: frogs and toads Taxonomy ID: 326590 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Leptodactylus labyrinthicus
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: GVVDILKGAAKDIAGHLASK
VMNKLX
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 78 |
| 15N chemical shifts | 24 |
| 1H chemical shifts | 172 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 26 residues - 2552.089 Da.
| 1 | GLY | VAL | VAL | ASP | ILE | LEU | LYS | GLY | ALA | ALA | ||||
| 2 | LYS | ASP | ILE | ALA | GLY | HIS | LEU | ALA | SER | LYS | ||||
| 3 | VAL | MET | ASN | LYS | LEU | NH2 |
Samples:
sample_1: DSS 1.0 mM; H2O 40%; Ocellatin-F1 2.0 mM; TFE, [U-2H], 60%; potassium phosphate 20 mM
sample_conditions_1: pH: 7; pressure: 1 atm; temperature: 293.15 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 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
Software:
Molmol, Koradi, Billeter and Wuthrich - data analysis
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
NMRView, Johnson, One Moon Scientific - chemical shift assignment
Procheck, Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton - data analysis
X-PLOR_NIH v2.27, Schwieters, Kuszewski, Tjandra and Clore - geometry optimization, refinement, structure calculation
xwinnmr, Bruker Biospin - collection
NMR spectrometers:
- Bruker AvanceIII 600 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts