BMRB Entry 30535

Name: Solution structure of gomesin at 298 K
Published: 2019-10-30

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30535

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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: Solution structure of gomesin at 298 K

Deposition date: 2018-10-31 Original release date: 2019-10-30

Authors: Chin, Y.; Deplazes, E.

Citation: Deplazes, E.; Chin, Y.; Mancera, R.; King, G.. "Revisiting the solution structure of the spider peptide Gomesin" . ., .-..

Assembly members:
entity_1, polymer, 19 residues, 2279.762 Da.

Natural source: Common Name: Acanthoscurria gomesiana Taxonomy ID: 115339 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Acanthoscurria gomesiana

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
entity_1: XCRRLCYKQRCVTYCRGRX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
13C chemical shifts	58
15N chemical shifts	25
1H chemical shifts	133

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1

Entities:

Entity 1, entity_1 19 residues - 2279.762 Da.

1

PCA

CYS

ARG

LEU

CYS

TYR

LYS

GLN

ARG

2

CYS

VAL

THR

TYR

CYS

ARG

GLY

ARG

NH2

Samples:

sample_1: Gomesin 1.4 mM; D2O 5%

sample_conditions_1: pH: 3.5; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1

Software:

CYANA, Guntert, Mumenthaler and Wuthrich - chemical shift assignment, refinement, structure calculation

Analysis, CCPN - chemical shift assignment, peak picking

TALOS, Cornilescu, Delaglio and Bax; TALOSn version - geometry optimization

TOPSPIN, Bruker Biospin - collection, processing

NMR spectrometers:

Bruker AvanceIII 600 MHz

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts