BMRB Entry 27779
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR27779
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Citation: Kobchikova, Polina; Efimov, Sergey; Klochkov, Vladimir. "Binding of Different Cyclosporin Variants to Micelles Evidenced by NMR and MD Simulations" Membranes (Basel) 13, 196-196 (2023).
PubMed: 36837699
Assembly members:
CsD, polymer, 11 residues, Formula weight is not available
Natural source: Common Name: Tolypocladium inflatum Taxonomy ID: 29910 Superkingdom: Eukaryota Kingdom: Fungi Genus/species: Tolypocladium inflatum
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
CsD: XVXXVLAXXXV
- assigned_chemical_shifts
- coupling_constants
| Data type | Count |
| 13C chemical shifts | 63 |
| 1H chemical shifts | 113 |
| coupling constants | 31 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | CsD | 1 |
Entities:
Entity 1, CsD 11 residues - Formula weight is not available
Residues 1 (Bmt), 3 (Gly), 4, 6, 9, 10 (Leu), 11 (Val) are N-methylated. Residue 8 is d-Ala.
| 1 | BMT | VAL | SAR | MLE | VAL | MLE | ALA | DAL | MLE | MLE | ||||
| 2 | MVA |
Samples:
sample_1: CsD 1.64 mM
sample_conditions_1: pressure: 1 atm; temperature: 298.2 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D DQF-COSY | 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-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 1D 1H | sample_1 | isotropic | sample_conditions_1 |
Software:
SPARKY, Goddard - chemical shift assignment
TOPSPIN, Bruker Biospin - collection
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
NMR spectrometers:
- Bruker Avance 700 MHz