BMRB Entry 27269

Name: Backbone 1H, 13C, and 15N Chemical Shift Assignments for gHEEE_02 in presence of 10 mM TCEP
Published: 2018-09-04

Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR27269

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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:

Backbone 1H, 13C, and 15N Chemical Shift Assignments for gHEEE_02 in presence of 10 mM TCEP

Deposition date:

2017-10-02

Original release date:

2018-09-04

Authors:

Pulavarti, Surya V. S. R. K; Shaw, Elizabeth; Bahl, Christopher; Garry, Buchko; Baker, David; Szyperski, Thomas

Citation:

Citation: Buchko, Garry; Pulavarti, Surya; Ovchinnikov, Victor; Shaw, Elizabeth; Rettie, Stephen; Myler, Peter; Karplus, Martin; Szyperski, Thomas; Baker, David; Bahl, Christopher. "Cytosolic expression, solution structures, and molecular dynamics simulation of genetically encodable disulfide-rich de novo designed peptides" Protein Sci. 27, 1611-1623 (2018).
PubMed: 30152054

Assembly members:

Assembly members:
gHEEE_02, polymer, 41 residues, Formula weight is not available

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: recombinant technology Host organism: Escherichia coli Vector: pCDB364

Entity Sequences (FASTA):

Entity Sequences (FASTA):
gHEEE_02: SQETRKKCTEMKKKFKNCEV RCDESNHCVEVRCSDTKYTL C

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	176
15N chemical shifts	39
1H chemical shifts	270

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	gHEEE_02	1

Entities:

Entity 1, gHEEE_02 41 residues - Formula weight is not available

1

SER

GLN

GLU

THR

ARG

LYS

CYS

THR

GLU

2

MET

LYS

PHE

LYS

ASN

CYS

GLU

VAL

3

ARG

CYS

ASP

GLU

SER

ASN

HIS

CYS

VAL

GLU

4

VAL

ARG

CYS

SER

ASP

THR

LYS

TYR

THR

LEU

5

CYS

Samples:

sample_1: gHEEE_02, [U-100% 13C; U-100% 15N], 0.5 mM; DSS 0.05 mM; D2O, [U-100% 2H], 10%; TCEP 10 mM; sodium phosphate 50 mM; sodium azide 0.02%

sample_conditions_1: ionic strength: 50 mM; pH: 6.0; 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-15N HSQC, with wide spectral width	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic, constant time	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic, constant time	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D C(CO)NH	sample_1	isotropic	sample_conditions_1
3D H(CCO)NH	sample_1	isotropic	sample_conditions_1

Software:

VNMR v4.1, agilent - data acquisition

PROSA v6, Guntert - processing

XEASY, Bartels et al. - data analysis, processing

CARA v1.8, Keller and Wuthrich - chemical shift assignment, data analysis

NMR spectrometers:

Varian INOVA 750 MHz
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