BMRB Entry 5359

Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR5359

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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, 15N, 13C Backbone Chemical Shift Assignments for Free Bovine Pancreatic Trypsin Inhibitor (BPTI) at pH 5.8 and 36 Degrees

Deposition date: 2001-04-30 Original release date: 2002-05-08

Authors: Biamonti, Clelia; Baran, Michael; Montelione, Gaetano

Citation: Biamonti, Clelia. "Structural and Dynamic Investigations of Macromolecular Recognition Processes by Nuclear Magnetic Resonance Spectroscopy" Thesis Rutgers University (1996).

Assembly members:
bovine pancreatic trypsin inhibitor, polymer, 58 residues, Formula weight is not available

Natural source: Common Name: Cow Taxonomy ID: 9913 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Bos taurus

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

Entity Sequences (FASTA):
bovine pancreatic trypsin inhibitor: RPDFCLEPPYTGPCKARIIR YFYNAKAGLCQTFVYGGCRA KRNNFKSAEDCMRTCGGA

Data sets:

assigned_chemical_shifts
- BPTI_shifts_1

Data type	Count
13C chemical shifts	196
15N chemical shifts	53
1H chemical shifts	209

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	BPTI	1

Entities:

Entity 1, BPTI 58 residues - Formula weight is not available

1

ARG

PRO

ASP

PHE

CYS

LEU

GLU

PRO

TYR

2

THR

GLY

PRO

CYS

LYS

ALA

ARG

ILE

ARG

3

TYR

PHE

TYR

ASN

ALA

LYS

ALA

GLY

LEU

CYS

4

GLN

THR

PHE

VAL

TYR

GLY

CYS

ARG

ALA

5

LYS

ARG

ASN

PHE

LYS

SER

ALA

GLU

ASP

6

CYS

MET

ARG

THR

CYS

GLY

ALA

Samples:

Sample_1: bovine pancreatic trypsin inhibitor 0.75 mM; CaCl2 25 mM; NaAzide 3 mM; H2O 90%; D2O 10%

BPTI_cond_1: pH: 5.8; temperature: 309 K

Experiments:

Name	Sample	Sample state	Sample conditions
HSQC	not available	not available	not available
HNCA	not available	not available	not available
HNCO	not available	not available	not available

Software:

No software information available

NMR spectrometers:

VARIAN Unity 500 MHz

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