BMRB Entry 31243
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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/BMR31243
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
All files associated with the entry
Citation: Starnes, S.; Horne, W.; Del Valle, J.. "Impact of Strand Edge N-Amination on the Stability of a Parallel beta-Hairpin Fold" J. Org. Chem. ., .-. (2025).
PubMed: 41264875
Assembly members:
entity_1, polymer, 10 residues, 1016.256 Da.
entity_2, polymer, 8 residues, 992.200 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: XSKTFIQVXX
entity_2: XKNVLXRR
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 145 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
| 2 | unit_2 | 2 |
Entities:
Entity 1, unit_1 10 residues - 1016.256 Da.
| 1 | ACE | SER | LYS | THR | PHE | ILE | GLN | VAL | DPR | 4G6 |
Entity 2, unit_2 8 residues - 992.200 Da.
| 1 | ACE | LYS | ASN | VAL | LEU | A1CCQ | ARG | ARG |
Samples:
sample_1: Backbone-modified parallel beta hairpin (PBH): N-alpha-amino Tyrosine at position 15 2 mM; DSS 0.05 mM; sodium acetate, [U-2H], 100 mM
sample_conditions_1: ionic strength: 0.1 M; pH: 3.8; pressure: 1 atm; temperature: 277 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
Software:
TopSpin, Bruker Biospin - processing
Poky, Manthey, Tonelli, Clos II, Rahimi, Markley and Lee - data analysis, peak picking
ARIA, Linge, O'Donoghue and Nilges - structure calculation
NMR spectrometers:
- Bruker AVANCE II 800 MHz