BMRB Entry 27345

Name: Backbone 1H, 13C, 15N Chemical Shift Assignments of SH3 Seq3
Published: 2018-03-08

Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR27345

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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, 15N Chemical Shift Assignments of SH3 Seq3

Deposition date:

2017-12-19

Original release date:

2018-03-08

Authors:

Tian, Pengfei; Louis, John; Baber, James; Best, Robert

Citation:

Citation: Tian, Pengfei; Louis, John; Baber, James; Aniana, A.; Best, Robert. "Co-evolutionary fitness landscapes for sequence design" Angew. Chem. Int. Ed. Engl. 57, 5674-5678 (2018).
PubMed: 29512300

Assembly members:

Assembly members:
SH3_Seq3, polymer, 68 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: na

Entity Sequences (FASTA):

Entity Sequences (FASTA):
SH3_Seq3: GSSHHHHHHSSGPEFVRALY DYQAKSEDELSFKEGDILLV VEKDDDGWWEVELRWKRGLV PSNYVEKL

Data sets:

RDCs
- RDC_list_1
assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	158
15N chemical shifts	53
1H chemical shifts	165
residual dipolar couplings	45

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	SH3 Seq3 monomer	1

Entities:

Entity 1, SH3 Seq3 monomer 68 residues - Formula weight is not available

1

GLY

SER

HIS

SER

2

SER

GLY

PRO

GLU

PHE

VAL

ARG

ALA

LEU

TYR

3

ASP

TYR

GLN

ALA

LYS

SER

GLU

ASP

GLU

LEU

4

SER

PHE

LYS

GLU

GLY

ASP

ILE

LEU

VAL

5

VAL

GLU

LYS

ASP

GLY

TRP

GLU

6

VAL

GLU

LEU

ARG

TRP

LYS

ARG

GLY

LEU

VAL

7

PRO

SER

ASN

TYR

VAL

GLU

LYS

LEU

Samples:

sample_1: SH3 Seq3, [U-99% 13C; U-99% 15N], 1.38 mM; imidazole 20 mM; potassium phosphate 17 mM; sodium phosphate 5 mM; sodium chloride 150 mM

sample_2: SH3 Seq3, [U-99% 13C; U-99% 15N], 1.38 mM; imidazole 20 mM; potassium phosphate 17 mM; sodium phosphate 5 mM; sodium chloride 150 mM; Pf1 phage 13 mg/mL

sample_conditions_1: ionic strength: 0.18 M; pH: 7.4; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_1	isotropic	sample_conditions_1
3D C(CO)NH	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC IPAP	sample_2	isotropic	sample_conditions_1

Software:

ccpnmr, CCPN - chemical shift assignment

nmrPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMR spectrometers:

Bruker Avance 600 MHz

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