BMRB Entry 50491
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50491
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Title: 1H and 13C chemical shifts for Orn analogue of hECP30 in DPC micelles PubMed: 34342438
Deposition date: 2020-09-30 Original release date: 2021-08-11
Authors: Chaves-Arquero, Belen; Jimenez, M. Angeles
Citation: Sandin, Daniel; Valle, Javier; Chaves-Arquero, Belen; Prats-Ejarque, Guillem; Larrosa, Maria-Nieves; Gonzalez, Juan; Jimenez, M. Angeles; Boix, Ester; Andreu, David; Torrent, Marc. "Rationally Modified Antimicrobial Peptides from the N-Terminal Domain of Human RNase 3 Show Exceptional Serum Stability" J. Med. Chem. 64, 11472-11482 (2021).
Assembly members:
entity_1, polymer, 31 residues, 3505.15 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):
entity_1: XPFTXAQWFAIQHISPXTIA
MXAINNYXWXX
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 116 |
| 1H chemical shifts | 240 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Orn-hECP30 | 1 |
Entities:
Entity 1, Orn-hECP30 31 residues - 3505.15 Da.
| 1 | ORN | PRO | PHE | THR | ORN | ALA | GLN | TRP | PHE | ALA | ||||
| 2 | ILE | GLN | HIS | ILE | SER | PRO | ORN | THR | ILE | ALA | ||||
| 3 | MET | ORN | ALA | ILE | ASN | ASN | TYR | ORN | TRP | ORN | ||||
| 4 | NH2 |
Samples:
sample_1: hECP30 1 mM; H2O 90 v/v; D2O, [U-100% 2H], 10 v/v; DSS 0.1 mM; DPC, [U-98% 2H], 50 mM
sample_2: hECP30 1 mM; D2O, [U-100% 2H], 100%; DSS 0.1 mM; DPC, [U-98% 2H], 50 mM
sample_conditions_1: pH: 4.4; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 1D 1H | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H 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 aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aromatic | sample_1 | isotropic | sample_conditions_1 |
| 1D 1H | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aliphatic | sample_2 | isotropic | sample_conditions_1 |
Software:
TOPSPIN - collection, processing
SPARKY - chemical shift assignment, peak picking
NMR spectrometers:
- Bruker Avance 600 MHz