BMRB Entry 27500

Name: 1H, 13C, and 15N Chemical Shift Assignments for SP5 variant of SPINK1
Published: 2019-02-07

Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR27500

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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, 13C, and 15N Chemical Shift Assignments for SP5 variant of 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:
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):
SPINK1: GSGDSLGREAKCYNELNGCT FILKPVCGTDGNTYPNECVL CFENRKRQTSILIQKSGPC

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	166
15N chemical shifts	54
1H chemical shifts	119

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

PHE

ILE

LEU

LYS

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_N: SPINK1, [U-100% 15N], 1 mM; MES 10 mM; sodium chloride 50 mM; DSS 5 uL

sample_CN: SPINK1, [U-100% 13C; U-100% 15N], 0.5 mM; sodium phosphate 50 mM; DSS 5 uL

sample_conditions_1: pH: 3; pressure: 1 atm; temperature: 298 K

sample_conditions_CN: pH: 3.1; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_N	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_N	isotropic	sample_conditions_1
3D 1H-15N TOCSY	sample_N	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_CN	isotropic	sample_conditions_CN
3D HNCA	sample_CN	isotropic	sample_conditions_CN
3D HN(CO)CA	sample_CN	isotropic	sample_conditions_CN
3D HNCACB	sample_CN	isotropic	sample_conditions_CN
3D HN(COCA)CB	sample_CN	isotropic	sample_conditions_CN
3D HNCO	sample_CN	isotropic	sample_conditions_CN
3D HCACO	sample_CN	isotropic	sample_conditions_CN
3D H(CCO)NH	sample_CN	isotropic	sample_conditions_CN

Software:

TOPSPIN, Bruker Biospin - processing

SPARKY, Goddard - chemical shift assignment, data analysis

CARA, Keller and Wuthrich - chemical shift assignment

NMR spectrometers:

Bruker Avance 700 MHz

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