BMRB Entry 30863
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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/BMR30863
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Title: L-Phenylseptin
Deposition date: 2021-02-18 Original release date: 2022-11-28
Authors: Munhoz, V.; Verly, R.
Citation: Munhoz, V.; Verly, R.. "NMR structure of L-Phenylseptin in DPC-d38." .
Assembly members:
entity_1, polymer, 18 residues, 1957.316 Da.
Natural source: Common Name: polka-dot treefrog Taxonomy ID: 2499473 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Boana punctata
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: FFFDTLKNLAGKVIGALT
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 13C chemical shifts | 37 |
| 1H chemical shifts | 102 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 18 residues - 1957.316 Da.
| 1 | PHE | PHE | PHE | ASP | THR | LEU | LYS | ASN | LEU | ALA | ||||
| 2 | GLY | LYS | VAL | ILE | GLY | ALA | LEU | THR |
Samples:
sample_1: L-Phenylseptin 2 mM; Dodecylphosphocholine, [U-2H], 200 mM; DSS 5 uM
sample_conditions_1: ionic strength: 0 Not defined; pH: 6.0; 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 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
Software:
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure calculation
NMRView, Johnson, One Moon Scientific - chemical shift assignment, peak picking
QUEEN, Nabuurs, Spronk, Krieger, Maassen, Vriend and Vuister - data analysis
NMR spectrometers:
- Bruker AVANCE III 800 MHz