BMRB Entry 50598
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50598
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry
Title: peptide containing C-terminal Asp for random coil chemical shifts at pH 2.3 and 7.4 under denaturing conditions PubMed: 33475951
Deposition date: 2020-11-29 Original release date: 2021-04-05
Authors: Hinterholzer, Arthur; Schubert, Mario
Citation: Hinterholzer, Arthur; Stanojlovic, Vesna; Regl, Christof; Huber, Christian; Cabrele, Chiara; Schubert, Mario. "Detecting aspartate isomerization and backbone cleavage after aspartate in intact proteins by NMR spectroscopy" J. Biomol. NMR 75, 71-82 (2021).
Assembly members:
entity_1, polymer, 5 residues, Formula weight is not available
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: XGGGD
- assigned_chemical_shifts
Data type | Count |
13C chemical shifts | 24 |
15N chemical shifts | 8 |
1H chemical shifts | 28 |
Additional metadata:
Assembly:
Entity Assembly ID | Entity Name | Entity ID |
---|---|---|
1 | C-terminal peptide | 1 |
Entities:
Entity 1, C-terminal peptide 5 residues - Formula weight is not available
ACE-GLY-GLY-GLY-ASP-OH (free C-terminus)
1 | ACE | GLY | GLY | GLY | ASP |
Samples:
sample_1: C-term Asp peptide 4 mM; urea-d4, [U-100% 2H], 7 M
sample_2: C-term Asp peptide 4 mM; urea 7 M
sample_3: C-term Asp peptide 4 mM; urea 7 M
sample_conditions_1: ionic strength: 0 M; pH: 2.3; pressure: 1 atm; temperature: 298 K
sample_conditions_2: ionic strength: 0 M; pH: 7.4; pressure: 1 atm; temperature: 298 K
Experiments:
Name | Sample | Sample state | Sample conditions |
---|---|---|---|
2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_2 |
2D 1H-1H COSY | sample_1 | isotropic | sample_conditions_1 |
2D 1H-1H COSY | sample_1 | isotropic | sample_conditions_2 |
2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_2 |
2D 1H-15N HSQC | sample_2 | isotropic | sample_conditions_1 |
2D 1H-1H ROESY | sample_2 | isotropic | sample_conditions_1 |
2D 1H-13C HMBC selective for CO | sample_2 | isotropic | sample_conditions_1 |
2D 1H-15N HSQC | sample_3 | isotropic | sample_conditions_2 |
2D 1H-1H ROESY | sample_3 | isotropic | sample_conditions_2 |
2D 1H-13C HMBC selective for CO | sample_3 | isotropic | sample_conditions_2 |
Software:
SPARKY - chemical shift assignment
TOPSPIN - collection, processing
NMR spectrometers:
- Bruker AVANCE III 600 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts