BMRB Entry 51943
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51943
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Title: Solution State NMR Chemical Shift Assignments for Yeast Peroxiredoxin Tsa1 mutated S78D - Backbone 1H, 13C, and 15N and ILV methyl groups PubMed: 37140345
Deposition date: 2023-04-26 Original release date: 2023-05-25
Authors: Troussicot, Laura; Vallet, Alicia; Molin, Mikael; Burmann, Bjorn; Schanda, Paul
Citation: Troussicot, Laura; Vallet, Alicia; Molin, Mikael; Burmann, Bjorn; Schanda, Paul. "Disulfide-Bond-Induced Structural Frustration and Dynamic Disorder in a Peroxiredoxin from MAS NMR" J. Am. Chem. Soc. 145, 10700-10711 (2023).
Assembly members:
entity_1, polymer, 196 residues, Formula weight is not available
Natural source: Common Name: baker's yeast Taxonomy ID: 4932 Superkingdom: Eukaryota Kingdom: Fungi Genus/species: Saccharomyces cerevisiae
Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET19b-Tsa1
Entity Sequences (FASTA):
entity_1: MVAQVQKQAPTFKKTAVVDG
VFDEVSLDKYKGKYVVLAFI
PLAFTFVCPTEIIAFSEAAK
KFEEQGAQVLFASTDSEYDL
LAWTNIPRKEGGLGPINIPL
LADTNHSLSRDYGVLIEEEG
VALRGLFIIDPKGVIRHITI
NDLPVGRNVDEALRLVEAFQ
WTDKNGTVLPCNWTPGAATI
KPTVEDSKEYFEAANK
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 578 |
| 15N chemical shifts | 147 |
| 1H chemical shifts | 429 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Tsa1-S78D | 1 |
Entities:
Entity 1, Tsa1-S78D 196 residues - Formula weight is not available
| 1 | MET | VAL | ALA | GLN | VAL | GLN | LYS | GLN | ALA | PRO | ||||
| 2 | THR | PHE | LYS | LYS | THR | ALA | VAL | VAL | ASP | GLY | ||||
| 3 | VAL | PHE | ASP | GLU | VAL | SER | LEU | ASP | LYS | TYR | ||||
| 4 | LYS | GLY | LYS | TYR | VAL | VAL | LEU | ALA | PHE | ILE | ||||
| 5 | PRO | LEU | ALA | PHE | THR | PHE | VAL | CYS | PRO | THR | ||||
| 6 | GLU | ILE | ILE | ALA | PHE | SER | GLU | ALA | ALA | LYS | ||||
| 7 | LYS | PHE | GLU | GLU | GLN | GLY | ALA | GLN | VAL | LEU | ||||
| 8 | PHE | ALA | SER | THR | ASP | SER | GLU | TYR | ASP | LEU | ||||
| 9 | LEU | ALA | TRP | THR | ASN | ILE | PRO | ARG | LYS | GLU | ||||
| 10 | GLY | GLY | LEU | GLY | PRO | ILE | ASN | ILE | PRO | LEU | ||||
| 11 | LEU | ALA | ASP | THR | ASN | HIS | SER | LEU | SER | ARG | ||||
| 12 | ASP | TYR | GLY | VAL | LEU | ILE | GLU | GLU | GLU | GLY | ||||
| 13 | VAL | ALA | LEU | ARG | GLY | LEU | PHE | ILE | ILE | ASP | ||||
| 14 | PRO | LYS | GLY | VAL | ILE | ARG | HIS | ILE | THR | ILE | ||||
| 15 | ASN | ASP | LEU | PRO | VAL | GLY | ARG | ASN | VAL | ASP | ||||
| 16 | GLU | ALA | LEU | ARG | LEU | VAL | GLU | ALA | PHE | GLN | ||||
| 17 | TRP | THR | ASP | LYS | ASN | GLY | THR | VAL | LEU | PRO | ||||
| 18 | CYS | ASN | TRP | THR | PRO | GLY | ALA | ALA | THR | ILE | ||||
| 19 | LYS | PRO | THR | VAL | GLU | ASP | SER | LYS | GLU | TYR | ||||
| 20 | PHE | GLU | ALA | ALA | ASN | LYS |
Samples:
sample_1: Tsa1-S78D, [U-13C; U-15N; U-2H], 0.625 mM
sample_2: Tsa1-S78D-ILV, [U-13C; U-15N; U-2H; 99% 1HD-Ile,Leu; 99% 1HG-Val], 0.55 mM
sample_conditions_1: ionic strength: 0.05 M; pH: 7.4; pressure: 1 atm; temperature: 310 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N TROSY | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CA)CO | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CACB | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HMQC | sample_2 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_2 | isotropic | sample_conditions_1 |
Software:
CARA - chemical shift assignment, data analysis, peak picking
TOPSPIN - collection
MddNMR - processing
NMR spectrometers:
- Bruker AVANCE III 700 MHz
- Bruker AVANCE III 800 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts