BMRB Entry 17618

Name: 1H and 15N assignments of WALP19-P10 peptide in SDS micelles
Published: 2012-04-11

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PDB ID: 2lcn
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR17618
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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:

1H and 15N assignments of WALP19-P10 peptide in SDS micelles

Deposition date:

2011-05-02

Original release date:

2012-04-11

Authors:

Vostrikov, Vitaly; Courtney, Joseph; Hinton, James; Koeppe, Roger

Citation:

Citation: Vostrikov, Vitaly; Courtney, Joseph; Hinton, James; Koeppe, Roger. "Comparison of Proline Substitutions at Positions 8 and 10 in WALP19" .

Assembly members:

Assembly members:
WALP19-P10, polymer, 19 residues, 2093.538 Da.
ACE, non-polymer, 44.053 Da.
ETA, non-polymer, 61.083 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):
WALP19-P10: GWWLALALAPALALALWWA

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
15N chemical shifts	23
1H chemical shifts	155

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	WALP19-P10	1
2	ACETYL GROUP	2
3	ETHANOLAMINE	3

Entities:

Entity 1, WALP19-P10 19 residues - 2093.538 Da.

1

GLY

TRP

LEU

ALA

LEU

ALA

LEU

ALA

PRO

2

ALA

LEU

ALA

LEU

ALA

LEU

TRP

ALA

Entity 2, ACETYL GROUP - C2 H4 O - 44.053 Da.

1

ACE

Entity 3, ETHANOLAMINE - C2 H7 N O - 61.083 Da.

1

ETA

Samples:

sample_1: WALP19-P10 7.1 mM; SDS, [U-100% 2H], 465 mM; TFE, [U-100% 2H], 3.4%; H2O 88.3%; D2O 8.3%; potassium phosphate 32 uM

sample_2: WALP19-P10, [U-100% 15N], 3.2 mM; SDS, [U-100% 2H], 400 mM; TFE, [U-100% 2H], 3.4%; H2O 88.3%; D2O 8.3%; potassium phosphate 32 uM

sample_3: WALP19-P10, [U-100% 15N], 3.2 mM; SDS, [U-100% 2H], 400 mM; TFE, [U-100% 2H], 3.4%; H2O 88.3%; D2O 8.3%; potassium phosphate 32 uM

sample_conditions_1: pH: 6.0; temperature: 273 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N 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
2D 1H-15N HSQC T1	sample_2	isotropic	sample_conditions_1
2D 1H-15N HSQC T2	sample_2	isotropic	sample_conditions_1
2D 1H-15N HSQC NOE	sample_2	isotropic	sample_conditions_1
2D 1H-15N HSQC T1	sample_3	isotropic	sample_conditions_1
2D 1H-15N HSQC T2	sample_3	isotropic	sample_conditions_1
2D 1H-15N HSQC NOE	sample_3	isotropic	sample_conditions_1
2D 1H-15N HSQC T1	sample_2	isotropic	sample_conditions_1
2D 1H-15N HSQC T2	sample_2	isotropic	sample_conditions_1
2D 1H-15N HSQC NOE	sample_2	isotropic	sample_conditions_1
2D 1H-15N HSQC T1	sample_3	isotropic	sample_conditions_1
2D 1H-15N HSQC T2	sample_3	isotropic	sample_conditions_1
2D 1H-15N HSQC NOE	sample_3	isotropic	sample_conditions_1

Software:

TOPSPIN v2.1, Bruker Biospin - collection, processing

SPARKY v3.114, Goddard - chemical shift assignment, data analysis

X-PLOR NIH v2.24, Schwieters, Kuszewski, Tjandra and Clore - geometry optimization, structure solution

Relax v1.3.7, Edward d'Auvergne - Model-free analysis

PSVS v1.3, Bhattacharya and Montelione - data analysis

NMR spectrometers:

Bruker Avance 500 MHz
Bruker Avance 700 MHz