BMRB Entry 18317
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR18317
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Title: Chemical shift assignments of the canecystatin-1 from Saccharum officinarum PubMed: 22696137
Deposition date: 2012-03-07 Original release date: 2012-06-18
Authors: Cavini, Italo; Silva, Rodrigo; Marques, Ivo; Kalbitzer, Hans; Munte, Claudia
Citation: Cavini, Italo Augusto; de Oliveira-Silva, Rodrigo; de Almeida Marques, Ivo; Kalbitzer, Hans Robert; Munte, Claudia Elisabeth. "Chemical shift assignments of the canecystatin-1 from Saccharum officinarum." Biomol. NMR Assignments 7, 163-165 (2013).
Assembly members:
sugarcane_cystatin, polymer, 106 residues, 11900 Da.
Natural source: Common Name: Sugarcane Taxonomy ID: 4547 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Saccharum officinarum
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
sugarcane_cystatin: MAEADNGRRVGMVGDVRDAP
AGHENDLEAIELARFAVAEH
NSKTNAMLEFERLVKVRHQV
VAGTMHHFTVQVKEAGGGKK
LYEAKVWEKVWENFKQLQSF
QPVGDA
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 419 |
| 15N chemical shifts | 116 |
| 1H chemical shifts | 702 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | sugarcane cystatin | 1 |
Entities:
Entity 1, sugarcane cystatin 106 residues - 11900 Da.
| 1 | MET | ALA | GLU | ALA | ASP | ASN | GLY | ARG | ARG | VAL | ||||
| 2 | GLY | MET | VAL | GLY | ASP | VAL | ARG | ASP | ALA | PRO | ||||
| 3 | ALA | GLY | HIS | GLU | ASN | ASP | LEU | GLU | ALA | ILE | ||||
| 4 | GLU | LEU | ALA | ARG | PHE | ALA | VAL | ALA | GLU | HIS | ||||
| 5 | ASN | SER | LYS | THR | ASN | ALA | MET | LEU | GLU | PHE | ||||
| 6 | GLU | ARG | LEU | VAL | LYS | VAL | ARG | HIS | GLN | VAL | ||||
| 7 | VAL | ALA | GLY | THR | MET | HIS | HIS | PHE | THR | VAL | ||||
| 8 | GLN | VAL | LYS | GLU | ALA | GLY | GLY | GLY | LYS | LYS | ||||
| 9 | LEU | TYR | GLU | ALA | LYS | VAL | TRP | GLU | LYS | VAL | ||||
| 10 | TRP | GLU | ASN | PHE | LYS | GLN | LEU | GLN | SER | PHE | ||||
| 11 | GLN | PRO | VAL | GLY | ASP | ALA |
Samples:
sample_1: sugarcane cystatin, [U-15N], 1 mM; D2O 5%; sodium chloride 100 mM; potassium phosphate 50 mM; sodium azide 1 mM; DSS 100 uM
sample_2: sugarcane cystatin, [U-13C; U-15N], 1 mM; D2O 99.95%; sodium chloride 100 mM; DSS 100 uM; sodium azide 1 mM; potassium phosphate 50 mM
sample_3: sugarcane cystatin 1 mM; D2O 5%; sodium azide 1 mM; potassium phosphate 50 mM; sodium chloride 100 mM; DSS 100 uM
sample_4: sugarcane cystatin, [U-15N], 0.4 mM; D2O 5%; sodium chloride 100 mM; potassium phosphate 50 mM; sodium azide 1 mM; DSS 100 uM
sample_conditions_1: pH: 7; pressure: 1 atm; temperature: 303 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_3 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_3 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_4 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_2 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_3 | isotropic | sample_conditions_1 |
Software:
AUREMOL v2.4.0, Bruker Biospin - chemical shift assignment, data analysis
TOPSPIN v3.0, Bruker Biospin - processing
NMR spectrometers:
- Bruker Avance 600 MHz
- Bruker Avance 800 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts