BMRB Entry 50599

Name: reference peptide including N-terminal Pro at 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/BMR50599

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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 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:

assigned_chemical_shifts
- assigned_chemical_shifts_1
- assigned_chemical_shifts_2

Data type	Count
13C chemical shifts	22
1H chemical shifts	26

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	N-term Pro peptide	1

Entities:

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

PRO-GLY-GLY-GLY-NH2

1

PRO

GLY

NH2

Samples:

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

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-13C HMBC	sample_1	isotropic	sample_conditions_1

Software:

SPARKY - chemical shift assignment

TOPSPIN - collection, processing

NMR spectrometers:

Bruker AVANCE III 600 MHz