BMRB Entry 28124

Name: 5-Hydroxytryptophan-containing peptide for random coil chemical shifts at pH 2.3 and 7.4
Published: 2020-10-05

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR28124

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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: 5-Hydroxytryptophan-containing peptide for random coil chemical shifts at pH 2.3 and 7.4 PubMed: 32530275

Deposition date: 2020-06-01 Original release date: 2020-10-05

Authors: Hinterholzer, Arthur; Stanojlovic, Vesna; Cabrele, Chiara; Schubert, Mario

Citation: Hinterholzer, Arthur; Stanojlovic, Vesna; Regl, Christof; Huber, Christian; Cabrele, Chiara; Schubert, Mario. "Identification and Quantification of Oxidation Products in Full-Length Biotherapeutic Antibodies by NMR Spectroscopy" Anal. Chem. 92, 9666-9673 (2020).

Assembly members:
4PQ_pep, 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):
4PQ_pep: XGGXGGX

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_pH_2_3
- assigned_chem_shift_list_pH_7_4

Data type	Count
13C chemical shifts	32
1H chemical shifts	36

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	4PQ_pep	1

Entities:

Entity 1, 4PQ_pep 7 residues - Formula weight is not available

ACE-GLY-GLY-4PQ-GLY-GLY-NH2

1

ACE

GLY

4PQ

GLY

NH2

Samples:

sample_1: 4PQ_pep 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-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H COSY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HMBC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	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-13C HMBC	sample_1	isotropic	sample_conditions_2

Software:

SPARKY, Goddard - chemical shift assignment

TOPSPIN, Bruker Biospin - collection, processing

NMR spectrometers:

Bruker Avance 600 MHz