BMRB Entry 6941

Name: &#039;1H, 13C, and 15N Chemical Shift Assignments for Ac-Dab-Dab-(Ala)7-Orn-Orn-NH2 where Dab-diaminobutyric acid; Orn - ornithine&#039;
Published: 2007-01-29

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR6941

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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, 13C, and 15N Chemical Shift Assignments for Ac-Dab-Dab-(Ala)7-Orn-Orn-NH2 where Dab-diaminobutyric acid; Orn - ornithine'

Deposition date:

2004-01-17

Original release date:

2007-01-29

Authors:

Makowska, Joanna; Rodziewicz-Motowidlo, Sylwia; Baginska, Katarzyna; Vila, Jorge; Liwo, Adam; Chmurzynski, Lech; Scheraga, Harold

Citation:

Citation: Makowska, Joanna; Rodziewicz-Motowidlo, Sylwia; Baginska, Katarzyna; Vila, Jorge; Liwo, Adam; Chmurzynski, Lech; Scheraga, Harold. "Polyproline II conformation is one of many local conformational states and is not an overall conformation of unfolded peptides and proteins" Proc. Natl. Acad. Sci. U.S.A. 103, 1744-1749 (2006).
PubMed: 16446433

Assembly members:

Assembly members:
XAO, polymer, 11 residues, 985.5 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: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
XAO: XXAAAAAAAXX

Data sets:

assigned_chemical_shifts
- chem_shift_list_1

Data type	Count
13C chemical shifts	28
15N chemical shifts	12
1H chemical shifts	69

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	subunit 1	1

Entities:

Entity 1, subunit 1 11 residues - 985.5 Da.

1

DAB

ALA

ORN

2

ORN

Samples:

sample_1: XAO 4 mM; sodium acetate buffer 30 mM; D2O 10%; H2O 90%

conditions_1: pH: 4.5; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
1D_NMR	sample_1	not available	conditions_1
1H1H_TOCSY	sample_1	not available	conditions_1
1H1H_NOESY	sample_1	not available	conditions_1
1H1H_ROESY	sample_1	not available	conditions_1
1H13C_HSQC	sample_1	not available	conditions_1
1H15N_HSQC	sample_1	not available	conditions_1

Software:

XEASY, 1, 2 - NMR data processing, peak assignments

NMR spectrometers:

Varian Varian Unity 500 Plus 500 MHz

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