BMRB Entry 25585

Name: Contryphan-Vc1
Published: 2016-02-01

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PDB ID: 2n24
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25585
MolProbity Validation Chart

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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Contryphan-Vc1 PubMed: 26774129

Deposition date: 2015-04-27 Original release date: 2016-02-01

Authors: Robinson, Samuel; Chhabra, Sandeep; Norton, Raymond

Citation: Robinson, Samuel; Chhabra, Sandeep; Belgi, Alessia; Safavi-Hemami, Helena; Robinson, Andrea; T., Anthony; W., Anthony; Norton, Raymond. "A Naturally Occurring Peptide with an Elementary Single Disulfide-Directed beta-Hairpin Fold" Structure 24, 293-299 (2016).

Assembly members:
contryphan-Vc1, polymer, 31 residues, 3557.991 Da.

Natural source: Common Name: gastropods Taxonomy ID: 319920 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Conus victoriae

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
contryphan-Vc1: XWCQPGYAYNPVLGICTITL SRIEHPGNYDY

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	110
15N chemical shifts	32
1H chemical shifts	205

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity	1

Entities:

Entity 1, entity 31 residues - 3557.991 Da.

1

PCA

TRP

CYS

GLN

PRO

GLY

TYR

ALA

TYR

ASN

2

PRO

VAL

LEU

GLY

ILE

CYS

THR

ILE

THR

LEU

3

SER

ARG

ILE

GLU

HIS

PRO

GLY

ASN

TYR

ASP

4

TYR

Samples:

sample_1: entity 110 uM; H2O 93%; D2O 7%

sample_2: entity 110 uM; D2O 100%

sample_conditions_1: pH: 3.9; pressure: 1 atm; temperature: 293 K

sample_conditions_2: temperature: 293 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_2	isotropic	sample_conditions_2
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D DQF-COSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1

Software:

CYANA, Guntert, Mumenthaler and Wuthrich - geometry optimization

X-PLOR_NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure solution

NMR spectrometers:

Bruker Avance 600 MHz

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