BMRB Entry 26619

Name: Amide/Methyl/Aromatic Chemical Shifts and Order Parameters of Free Barnase
Published: 2017-06-27

Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR26619

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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:

Amide/Methyl/Aromatic Chemical Shifts and Order Parameters of Free Barnase

Deposition date:

2015-07-30

Original release date:

2017-06-27

Authors:

Caro, Jose; Kathleen, Valentine; Wand, Joshua

Citation:

Citation: Caro, Jose; Harpole, Kyle; Kasinath, Vignesh; Lim, Jackwee; Granja, Jeffrey; Valentine, Kathleen; Sharp, Kim; Wand, A Joshua. "Entropy in molecular recognition by proteins" Proc. Natl. Acad. Sci. U.S.A. 114, 6563-6568 (2017).
PubMed: 28584100

Assembly members:

Assembly members:
Barnase, polymer, 110 residues, Formula weight is not available

Natural source:

Natural source: Common Name: Bacillus amyloliquefaciens Taxonomy ID: 1390 Superkingdom: Bacteria Kingdom: not available Genus/species: Bacillus amyloliquefaciens

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pETDUET

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Barnase: AQVINTFDGVADYLQTYHKL PDNYITKSEAQALGWVASKG NLADVAPGKSIGGDIFSNRE GKLPGKSGRTWREADINYTS GFRNSDRILYSSDWLIYKTT DHYQTFTKIR

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1
order_parameters
- order_parameter_list_1

Data type	Count
13C chemical shifts	264
15N chemical shifts	106
1H chemical shifts	271
order parameters	157

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Barnase monomer	1

Entities:

Entity 1, Barnase monomer 110 residues - Formula weight is not available

1	ALA	GLN	VAL	ILE	ASN	THR	PHE	ASP	GLY	VAL
2	ALA	ASP	TYR	LEU	GLN	THR	TYR	HIS	LYS	LEU
3	PRO	ASP	ASN	TYR	ILE	THR	LYS	SER	GLU	ALA
4	GLN	ALA	LEU	GLY	TRP	VAL	ALA	SER	LYS	GLY
5	ASN	LEU	ALA	ASP	VAL	ALA	PRO	GLY	LYS	SER
6	ILE	GLY	GLY	ASP	ILE	PHE	SER	ASN	ARG	GLU
7	GLY	LYS	LEU	PRO	GLY	LYS	SER	GLY	ARG	THR
8	TRP	ARG	GLU	ALA	ASP	ILE	ASN	TYR	THR	SER
9	GLY	PHE	ARG	ASN	SER	ASP	ARG	ILE	LEU	TYR
10	SER	SER	ASP	TRP	LEU	ILE	TYR	LYS	THR	THR
11	ASP	HIS	TYR	GLN	THR	PHE	THR	LYS	ILE	ARG

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C 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 HNCA	sample_1	isotropic	sample_conditions_1
3D CCH-TOCSY	sample_1	isotropic	sample_conditions_1

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

BMRB Entry 26619

Additional metadata:

Assembly:

Entities:

Samples:

Experiments:

Software:

NMR spectrometers:

1	ALA	GLN	VAL	ILE	ASN	THR	PHE	ASP	GLY	VAL
2	ALA	ASP	TYR	LEU	GLN	THR	TYR	HIS	LYS	LEU
3	PRO	ASP	ASN	TYR	ILE	THR	LYS	SER	GLU	ALA
4	GLN	ALA	LEU	GLY	TRP	VAL	ALA	SER	LYS	GLY
5	ASN	LEU	ALA	ASP	VAL	ALA	PRO	GLY	LYS	SER
6	ILE	GLY	GLY	ASP	ILE	PHE	SER	ASN	ARG	GLU
7	GLY	LYS	LEU	PRO	GLY	LYS	SER	GLY	ARG	THR
8	TRP	ARG	GLU	ALA	ASP	ILE	ASN	TYR	THR	SER
9	GLY	PHE	ARG	ASN	SER	ASP	ARG	ILE	LEU	TYR
10	SER	SER	ASP	TRP	LEU	ILE	TYR	LYS	THR	THR
11	ASP	HIS	TYR	GLN	THR	PHE	THR	LYS	ILE	ARG

1	ALA	GLN	VAL	ILE	ASN	THR	PHE	ASP	GLY	VAL
2	ALA	ASP	TYR	LEU	GLN	THR	TYR	HIS	LYS	LEU
3	PRO	ASP	ASN	TYR	ILE	THR	LYS	SER	GLU	ALA
4	GLN	ALA	LEU	GLY	TRP	VAL	ALA	SER	LYS	GLY
5	ASN	LEU	ALA	ASP	VAL	ALA	PRO	GLY	LYS	SER
6	ILE	GLY	GLY	ASP	ILE	PHE	SER	ASN	ARG	GLU
7	GLY	LYS	LEU	PRO	GLY	LYS	SER	GLY	ARG	THR
8	TRP	ARG	GLU	ALA	ASP	ILE	ASN	TYR	THR	SER
9	GLY	PHE	ARG	ASN	SER	ASP	ARG	ILE	LEU	TYR
10	SER	SER	ASP	TRP	LEU	ILE	TYR	LYS	THR	THR
11	ASP	HIS	TYR	GLN	THR	PHE	THR	LYS	ILE	ARG

1	ALA	GLN	VAL	ILE	ASN	THR	PHE	ASP	GLY	VAL
2	ALA	ASP	TYR	LEU	GLN	THR	TYR	HIS	LYS	LEU
3	PRO	ASP	ASN	TYR	ILE	THR	LYS	SER	GLU	ALA
4	GLN	ALA	LEU	GLY	TRP	VAL	ALA	SER	LYS	GLY
5	ASN	LEU	ALA	ASP	VAL	ALA	PRO	GLY	LYS	SER
6	ILE	GLY	GLY	ASP	ILE	PHE	SER	ASN	ARG	GLU
7	GLY	LYS	LEU	PRO	GLY	LYS	SER	GLY	ARG	THR
8	TRP	ARG	GLU	ALA	ASP	ILE	ASN	TYR	THR	SER
9	GLY	PHE	ARG	ASN	SER	ASP	ARG	ILE	LEU	TYR
10	SER	SER	ASP	TRP	LEU	ILE	TYR	LYS	THR	THR
11	ASP	HIS	TYR	GLN	THR	PHE	THR	LYS	ILE	ARG