BMRB Entry 50601

Name: Reference peptide containing iso-aspartate at the pH values of 2.3 and 7.4 under denaturing conditions
Published: 2021-04-05

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50601

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Reference peptide containing iso-aspartate at the 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, 7 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: XGGXGGX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
- assigned_chemical_shifts_2

Data type	Count
13C chemical shifts	28
15N chemical shifts	12
1H chemical shifts	38

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	isoAsp_pep	1

Entities:

Entity 1, isoAsp_pep 7 residues - Formula weight is not available

1

ACE

GLY

IAS

GLY

NH2

Samples:

sample_1: reference peptide including isoAspartate 4 mM; urea-d4, [U-100% 2H], 7 M

sample_2: reference peptide including isoAspartate 4 mM; urea 7 M

sample_3: reference peptide including isoAspartate 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 HMBC	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H COSY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_2
2D 1H-13C HMBC	sample_1	isotropic	sample_conditions_2
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_2
2D 1H-1H COSY	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, peak picking

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