BMRB Entry 27800
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR27800
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Title: 1H and 13C assignment of cyclosporin C in CDCl3
Deposition date: 2019-02-25 Original release date: 2019-03-01
Authors: Efimov, Sergey; Darwish, Shaza; Klochkov, Vladimir
Citation: Efimov, Sergey; Darwish, Shaza; Zgadzay, Yuriy; Klochkov, Vladimir. "Comparison of four cyclosporin variants A, B, C and D based on NMR spectroscopy" .
Assembly members:
CsC, polymer, 11 residues, 1218.6 Da.
Natural source: Common Name: Tolypocladium inflatum Taxonomy ID: 29910 Superkingdom: Eukaryota Kingdom: Fungi Genus/species: Tolypocladium inflatum
Experimental source: Production method: chemical synthesis Host organism: Tolypocladium inflatum
Entity Sequences (FASTA):
CsC: XTXXVXAXXXX
- assigned_chemical_shifts
- coupling_constants
| Data type | Count |
| 13C chemical shifts | 62 |
| 1H chemical shifts | 110 |
| coupling constants | 34 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | CsC | 1 |
Entities:
Entity 1, CsC 11 residues - 1218.6 Da.
Residues 1(Bmt), 3(G), 4, 6, 9, 10, 11 are N-methylated. Residue 8 is d-Ala.
| 1 | BMT | THR | SAR | MLE | VAL | MLE | ALA | DAL | MLE | MLE | ||||
| 2 | MVA |
Samples:
sample_1: CsC 1.38 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-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HMBC | sample_1 | isotropic | sample_conditions_1 |
| 1D 1H | sample_1 | isotropic | sample_conditions_1 |
Software:
TOPSPIN v3.2, Bruker Biospin - collection
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
SPARKY v3.114, Goddard - chemical shift assignment
NMR spectrometers:
- Bruker Avance 700 MHz