BMRB Entry 12020
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR12020
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Title: 1H and 15N Chemical Shifts Assignment for wild-type SPINK1 PubMed: 30543823
Deposition date: 2018-06-01 Original release date: 2019-02-07
Authors: Sebak, Fanni; Bodor, Andrea
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).
Assembly members:
wild-type_SPINK1, polymer, 59 residues, Formula weight is not available
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: M13KO7
Entity Sequences (FASTA):
wild-type_SPINK1: GSGDSLGREAKCYNELNGCT
KIYDPVCGTDGNTYPNECVL
CFENRKRQTSILIQKSGPC
- assigned_chemical_shifts
| Data type | Count |
| 15N chemical shifts | 45 |
| 1H chemical shifts | 292 |
Additional metadata:
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 shifts
SPARKY: Backbone
or all simulated shifts