BMRB Entry 30869

Name: Jug R 2 N-Terminal Fragment 3
Published: 2022-01-28

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PDB ID: 7lve
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30869
MolProbity Validation Chart

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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:

Jug R 2 N-Terminal Fragment 3

Deposition date:

2021-02-25

Original release date:

2022-01-28

Authors:

Mueller, G.; Foo, A.; DeRose, E.

Citation:

Citation: Foo, Alexander; Nesbit, Jacqueline; Gipson, Stephen; Cheng, Hsiaopo; Bushel, Pierre; DeRose, Eugene; Schein, Catherine; Teuber, Suzanne; Hurlburt, Barry; Maleki, Soheila; Mueller, Geoffrey. "Structure, Immunogenicity, and IgE Cross-Reactivity among Walnut and Peanut Vicilin-Buried Peptides" J. Agric. Food Chem. 70, 2389-2400 (2022).
PubMed: 35139305

Assembly members:

Assembly members:
entity_1, polymer, 47 residues, 5915.524 Da.

Natural source:

Natural source: Common Name: English walnut Taxonomy ID: 51240 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Juglans regia

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli BL21

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GMQDPQQQYHRCQRRCQIQE QSPERQRQCQQRCERQYKEQ QGRERGP

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list

Data type	Count
13C chemical shifts	131
15N chemical shifts	38
1H chemical shifts	160

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1

Entities:

Entity 1, unit_1 47 residues - 5915.524 Da.

1

GLY

MET

GLN

ASP

PRO

GLN

TYR

HIS

2

ARG

CYS

GLN

ARG

CYS

GLN

ILE

GLN

GLU

3

GLN

SER

PRO

GLU

ARG

GLN

ARG

GLN

CYS

GLN

4

GLN

ARG

CYS

GLU

ARG

GLN

TYR

LYS

GLU

GLN

5

GLN

GLY

ARG

GLU

ARG

GLY

PRO

Samples:

sample_1: entity_1 uM; Sodium trimethylsilylpropanesulfonate (DSS) 50 uM

sample_conditions_1: ionic strength: 150 mM; pH: 7.4; pressure: 1 atm; temperature: 298.15 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
3D C(CO)NH	sample_1	isotropic	sample_conditions_1
3D H(CCO)NH	sample_1	isotropic	sample_conditions_1

Software:

NMRView, Johnson, One Moon Scientific - chemical shift assignment, peak picking

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure calculation

TALOS, Cornilescu, Delaglio and Bax - structure calculation

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

NMR spectrometers:

Varian INOVA 600 MHz
Varian INOVA 800 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks