BMRB Entry 25778

Name: Chemical shift assignments and structure calculation of spider toxin U4-hexatoxin-Hi1a
Published: 2016-08-25

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PDB ID: 2n6r
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25778
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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Chemical shift assignments and structure calculation of spider toxin U4-hexatoxin-Hi1a

Deposition date: 2015-08-28 Original release date: 2016-08-25

Authors: Pineda, Sandy; Chin, Yanni; King, Glenn

Citation: Pineda, Sandy; Chin, Yanni; Senff, Sebastian; Mobli, Mehdi; Escoubas, Pierre; Nicholson, Graham; Kass, Quentin; Fry, Bryan; Mattick, John; King, Glenn. "Single-gene recruitment underlies venom complexity in the Australian Funnel-web spider Hadronyche infensa" Nature Commun. ., .-..

Assembly members:
U4-hexatoxin-Hi1a, polymer, 76 residues, 8821.980 Da.

Natural source: Common Name: spiders Taxonomy ID: 153481 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Hadronyche infensa

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

Entity Sequences (FASTA):
U4-hexatoxin-Hi1a: GTPSADQVRYNYTELPNGEY CYTPRRRCTSADQCCRPYDT TAAFHGCGRIWPKDKREKVD RCYICNNEKTLCTSVM

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	322
15N chemical shifts	80
1H chemical shifts	502

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	spider toxin U4-hexatoxin-Hi1a	1

Entities:

Entity 1, spider toxin U4-hexatoxin-Hi1a 76 residues - 8821.980 Da.

1

GLY

THR

PRO

SER

ALA

ASP

GLN

VAL

ARG

TYR

2

ASN

TYR

THR

GLU

LEU

PRO

ASN

GLY

GLU

TYR

3

CYS

TYR

THR

PRO

ARG

CYS

THR

SER

4

ALA

ASP

GLN

CYS

ARG

PRO

TYR

ASP

THR

5

THR

ALA

PHE

HIS

GLY

CYS

GLY

ARG

ILE

6

TRP

PRO

LYS

ASP

LYS

ARG

GLU

LYS

VAL

ASP

7

ARG

CYS

TYR

ILE

CYS

ASN

GLU

LYS

THR

8

LEU

CYS

THR

SER

VAL

MET

Samples:

sample_1: U4-hexatoxin-Hi1a, [U-99% 13C; U-99% 15N], 300 uM; D2O 5%; DSS 10 uM; MES 20 mM; sodium azide 0.02%; H2O 95%

sample_conditions_1: pH: 6; 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
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_1	isotropic	sample_conditions_1
4D HCC(CO)NH-TOCSY	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN, Bruker Biospin - collection, processing

SPARKY, Goddard - chemical shift assignment

Rowland_NMR_Toolkit, Hoch JC - processing NUS data

TALOS vtalos+, Cornilescu, Delaglio and Bax - Dihedral angle prediction

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

NMR spectrometers:

Bruker Avance II+ 900 MHz

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