BMRB Entry 31302
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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/BMR31302
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
All files associated with the entry
Citation: Zhang, J.; Dregni, A.; Petkowski, J.; Seager, S.; Hong, M.. "Peptides adopt stable omega-loop structures in concentrated sulfuric acid
" Proc. Natl. Acad. Sci. U. S. A. 123, e2618039123-e2618039123 (2026).
PubMed: 42696554
Assembly members:
entity_1, polymer, 9 residues, 885.087 Da.
Natural source: Common Name: not available Taxonomy ID: 32630 Superkingdom: not available Kingdom: not available Genus/species: synthetic construct
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: XIHVHLQIX
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 13C chemical shifts | 27 |
| 15N chemical shifts | 8 |
| 1H chemical shifts | 63 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 9 residues - 885.087 Da.
| 1 | ACE | ILE | HIS | VAL | HIS | LEU | GLN | ILE | NH2 |
Samples:
sample_1: HHQ peptide 20 mg/mL; H2SO4 98 % w/w; Dimethyl sulfone 1 mg/mL
sample_conditions_1: ionic strength: 18.4 M; pH: 0; pressure: 1 atm; temperature: 293 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HMQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D HNHA | sample_1 | isotropic | sample_conditions_1 |
Software:
CcpNmr Analysis, CCPN - chemical shift assignment
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - structure calculation
NMR spectrometers:
- Bruker AVANCE III 800 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated peaks
SPARKY: Backbone
or all simulated peaks