Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

BMRB Entry 50599

Title: reference peptide including N-terminal Pro at pH values of 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: PGGGX

Data sets:
Data typeCount
13C chemical shifts22
1H chemical shifts26

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Entity Assembly IDEntity NameEntity ID
1N-term Pro peptide1


Entity 1, N-term Pro peptide 5 residues - Formula weight is not available




sample_1: N-term Pro peptide 4 mM; urea, [U-100% 2H], 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


NameSampleSample stateSample conditions
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_2
2D 1H-1H COSYsample_1isotropicsample_conditions_1
2D 1H-1H COSYsample_1isotropicsample_conditions_2
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_2
2D 1H-13C HMBCsample_1isotropicsample_conditions_1


SPARKY - chemical shift assignment

TOPSPIN - collection, processing

NMR spectrometers:

  • Bruker AVANCE III 600 MHz