BMRB Entry 12020

Name: 1H and 15N Chemical Shifts Assignment for wild-type SPINK1
Published: 2019-02-07

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR12020

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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 and 15N Chemical Shifts Assignment for wild-type SPINK1

Deposition date:

2018-06-01

Original release date:

2019-02-07

Authors:

Sebak, Fanni; Bodor, Andrea

Citation:

Citation: Boros, Eszter; Sebak, Fanni; Heja, David; Szakacs, David; Zboray, Katalin; Schlosser, Gitta; Micsonai, Andras; Kardos, Jozsef; Bodor, Andrea; Pal, Gabor. "Directed Evolution of Canonical Loops and Their Swapping between Unrelated Serine Proteinase Inhibitors Disprove the Interscaffolding Additivity Model" J. Mol. Biol. 431, 557-575 (2019).
PubMed: 30543823

Assembly members:

Assembly members:
wild-type_SPINK1, polymer, 59 residues, Formula weight is not available

Natural source:

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: M13KO7

Entity Sequences (FASTA):

Entity Sequences (FASTA):
wild-type_SPINK1: GSGDSLGREAKCYNELNGCT KIYDPVCGTDGNTYPNECVL CFENRKRQTSILIQKSGPC

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
15N chemical shifts	45
1H chemical shifts	292

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	SPINK1	1

Entities:

Entity 1, SPINK1 59 residues - Formula weight is not available

Residues -2-0 represent a cloning artifact.

1

GLY

SER

GLY

ASP

SER

LEU

GLY

ARG

GLU

ALA

2

LYS

CYS

TYR

ASN

GLU

LEU

ASN

GLY

CYS

THR

3

LYS

ILE

TYR

ASP

PRO

VAL

CYS

GLY

THR

ASP

4

GLY

ASN

THR

TYR

PRO

ASN

GLU

CYS

VAL

LEU

5

CYS

PHE

GLU

ASN

ARG

LYS

ARG

GLN

THR

SER

6

ILE

LEU

ILE

GLN

LYS

SER

GLY

PRO

CYS

Samples:

sample_1: wild-type SPINK1 1 mM; sodium phosphate 50 mM; DSS 5 uL; H2O 450 uL; D2O, [U-2H], 50 uL

sample_conditions_1: pH: 3.5; 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-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN, Bruker Biospin - processing

SPARKY, Goddard - chemical shift assignment

NMR spectrometers:

Bruker Avence 700 MHz

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