BMRB Entry 12022

Name: sublancin chemical shifts
Published: 2018-10-05

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR12022

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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:

sublancin chemical shifts

Deposition date:

2018-09-25

Original release date:

2018-10-05

Authors:

Liu, Xuehui

Citation:

Citation: Liu, Xuehui. "sublancin chemical shifts" .

Assembly members:

Assembly members:
Molecule_1, polymer, 37 residues, 3719.2747 Da.
BETA-D-GLUCOSE, non-polymer, 180.156 Da.

Natural source:

Natural source: Common Name: Bacillus subtilis Taxonomy ID: 1423 Superkingdom: Bacteria Kingdom: not available Genus/species: Bacillus subtilis

Experimental source:

Experimental source: Production method: purified from the natural source Host organism: bacillus subtilis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Molecule_1: GLGKAQCAALWLQCASGGTI GCGGGAVACQNYRQFCR

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list

Data type	Count
13C chemical shifts	100
15N chemical shifts	40
1H chemical shifts	215

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Molecule 1	1
2	beta-D-glucose	2

Entities:

Entity 1, Molecule 1 37 residues - 3719.2747 Da.

1

GLY

LEU

GLY

LYS

ALA

GLN

CYS

ALA

LEU

2

TRP

LEU

GLN

CYS

ALA

SER

GLY

THR

ILE

3

GLY

CYS

GLY

ALA

VAL

ALA

CYS

GLN

4

ASN

TYR

ARG

GLN

PHE

CYS

ARG

Entity 2, beta-D-glucose - C6 H12 O6 - 180.156 Da.

1

BGC

Samples:

sample_1: Molecule 1 4 mM; DSS 1 mM; sodium azide 0.02%; H2O 90%; D2O, [U-2H], 10%

sample_conditions_1: pH: 7; 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 TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1

Software:

CcpNmr_Analysis v2.4, CCPN - chemical shift assignment

DANGLE v1.1, CCPN - structure solution

NMR spectrometers:

Agilent DD2 600 MHz

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