BMRB Entry 18537

Name: 1H and 13C chemical shifts for collagelin
Published: 2012-12-21

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR18537

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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:

1H and 13C chemical shifts for collagelin

Deposition date:

2012-06-20

Original release date:

2012-12-21

Authors:

Gnanagurunathan, Nimalta; Guenin, Erwann; Herve du Penhoat, Catherine

Citation:

Citation: Herve du Penhoat, Catherine; Gnanagurunathan, Nimalta; Guenin, Erwann. "Collagelin 1H and 13C NMR data" .

Assembly members:

Assembly members:
collagelin, polymer, 23 residues, 2178.4 Da.

Natural source:

Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available

Experimental source:

Experimental source: Production method: obtained from a vendor

Entity Sequences (FASTA):

Entity Sequences (FASTA):
collagelin: SGSGCGPRVMHGLHLGDDEG PCX

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	41
1H chemical shifts	97

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	collagelin	1

Entities:

Entity 1, collagelin 23 residues - 2178.4 Da.

The C-termini residue is a cysteine with the carboxyl OH replaced by the NH2 moiety

1

SER

GLY

SER

GLY

CYS

GLY

PRO

ARG

VAL

MET

2

HIS

GLY

LEU

HIS

LEU

GLY

ASP

GLU

GLY

3

PRO

CYS

NH2

Samples:

sample_1: collagelin 3 mM; H2O 93%; D2O, [U-100% 2H], 7%; sodium phosphate 20 mM; sodium azide 5 uM; sodium chloride 50 mM

sample_conditions_1: ionic strength: 70 mM; pH: 5.4; pressure: 1 atm; temperature: 273 K

Experiments:

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

Software:

DYANA vversion 1.5, Bartels et al., Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax, Guntert, Guntert, Braun and Wuthrich, Koradi, Billeter and Wuthrich - chemical shift assignment, chemical shift assignment, peak picking, processing, refinement, structure solution

NMR spectrometers:

Varian UnityPlus 500 MHz