BMRB Entry 25136
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR25136
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
NMR-STAR v2.1 text file (deprecated)
XML gzip file.
RDF gzip file.
All files associated with the entry
Title: Backbone and Side Chain Chemical Shift Assignments for S100A4dC PubMed: 27418229
Deposition date: 2014-08-08 Original release date: 2016-08-19
Authors: Bodor, Andrea; Palfy, Gyula; Kiss, Bence; Nyitray, Laszlo
Citation: Palfy, Gyula; Kiss, Bence; Nyitray, Laszlo; Bodor, Andrea. "Multilevel Changes in Protein Dynamics upon Complex Formation of the Calcium-Loaded S100A4 with a Nonmuscle Myosin IIA Tail Fragment" Chembiochem 17, 1829-1838 (2016).
Assembly members:
S100A4dC, polymer, 91 residues, 10403.9 Da.
entity_CA, non-polymer, 40.078 Da.
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
Entity Sequences (FASTA):
S100A4dC: GSHMACPLEKALDVMVSTFH
KYSGKEGDKFKLNKSELKEL
LTRELPSFLGKRTDEAAFQK
LMSNLDSNRDNEVDFQEYCV
FLSCIAMMCNE
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 298 |
| 15N chemical shifts | 87 |
| 1H chemical shifts | 87 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | S100A4dC, 1 | 1 |
| 2 | S100A4dC, 2 | 1 |
| 3 | Calcium ion, 1 | 2 |
| 4 | Calcium ion, 2 | 2 |
| 5 | Calcium ion, 3 | 2 |
| 6 | Calcium ion, 4 | 2 |
Entities:
Entity 1, S100A4dC, 1 91 residues - 10403.9 Da.
| 1 | GLY | SER | HIS | MET | ALA | CYS | PRO | LEU | GLU | LYS | ||||
| 2 | ALA | LEU | ASP | VAL | MET | VAL | SER | THR | PHE | HIS | ||||
| 3 | LYS | TYR | SER | GLY | LYS | GLU | GLY | ASP | LYS | PHE | ||||
| 4 | LYS | LEU | ASN | LYS | SER | GLU | LEU | LYS | GLU | LEU | ||||
| 5 | LEU | THR | ARG | GLU | LEU | PRO | SER | PHE | LEU | GLY | ||||
| 6 | LYS | ARG | THR | ASP | GLU | ALA | ALA | PHE | GLN | LYS | ||||
| 7 | LEU | MET | SER | ASN | LEU | ASP | SER | ASN | ARG | ASP | ||||
| 8 | ASN | GLU | VAL | ASP | PHE | GLN | GLU | TYR | CYS | VAL | ||||
| 9 | PHE | LEU | SER | CYS | ILE | ALA | MET | MET | CYS | ASN | ||||
| 10 | GLU |
Entity 2, Calcium ion, 1 - Ca - 40.078 Da.
| 1 | CA |
Samples:
sample_1: S100A4dC, [U-100% 13C; U-100% 15N], 1 mM; CaCl2 10 mM; MES 20 mM; NaCl 20 mM; TCEP 5 mM; DSS 5 uL; D2O, [U-100% 2H], 10%
sample_conditions_1: ionic strength: 0.060 M; pH: 5.4; pressure: 1 atm; temperature: 300 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
| 3D CC(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
Software:
TOPSPIN v3.0.3, Bruker Biospin - collection, processing
CARA v1.8.4.2, Keller and Wuthrich - chemical shift assignment, peak picking
NMR spectrometers:
- Bruker Avance 700 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts