BMRB Entry 18839
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR18839
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Title: Chemical shift assignments of the monomeric canecystatin-1 from Saccharum officinarum PubMed: 22696137
Deposition date: 2012-11-14 Original release date: 2012-11-19
Authors: Cavini, Italo; 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_canecystatin, polymer, 109 residues, Formula weight is not available
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_canecystatin: GSHMAEADNGRRVGMVGDVR
DAPAGHENDLEAIELARFAV
AEHNSKTNAMLEFERLVKVR
HQVVAGTMHHFTVQVKEAGG
GKKLYEAKVWEKVWENFKQL
QSFQPVGDA
- 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 | monomeric sugarcane canecystatin | 1 |
Entities:
Entity 1, monomeric sugarcane canecystatin 109 residues - Formula weight is not available
| 1 | GLY | SER | HIS | MET | ALA | GLU | ALA | ASP | ASN | GLY | ||||
| 2 | ARG | ARG | VAL | GLY | MET | VAL | GLY | ASP | VAL | ARG | ||||
| 3 | ASP | ALA | PRO | ALA | GLY | HIS | GLU | ASN | ASP | LEU | ||||
| 4 | GLU | ALA | ILE | GLU | LEU | ALA | ARG | PHE | ALA | VAL | ||||
| 5 | ALA | GLU | HIS | ASN | SER | LYS | THR | ASN | ALA | MET | ||||
| 6 | LEU | GLU | PHE | GLU | ARG | LEU | VAL | LYS | VAL | ARG | ||||
| 7 | HIS | GLN | VAL | VAL | ALA | GLY | THR | MET | HIS | HIS | ||||
| 8 | PHE | THR | VAL | GLN | VAL | LYS | GLU | ALA | GLY | GLY | ||||
| 9 | GLY | LYS | LYS | LEU | TYR | GLU | ALA | LYS | VAL | TRP | ||||
| 10 | GLU | LYS | VAL | TRP | GLU | ASN | PHE | LYS | GLN | LEU | ||||
| 11 | GLN | SER | PHE | GLN | PRO | VAL | GLY | ASP | ALA |
Samples:
sample_1: sugarcane canecystatin, [U-15N], 1 mM; D2O 5%; sodium chloride 50 mM; potassium phosphate 100 mM; sodium azide 1 mM; DSS 100 uM
sample_2: sugarcane canecystatin, [U-13C; U-15N], 1 mM; D2O 99.95%; sodium chloride 100 mM; potassium phosphate 50 mM; sodium azide 1 mM; DSS 100 uM
sample_3: sugarcane canecystatin 1 mM; D2O 5%; sodium chloride 100 mM; potassium phosphate 50 mM; sodium azide 1 mM; DSS 100 uM
sample_4: sugarcane canecystatin, [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: ionic strength: 100 mM; 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-15N HSQC | sample_3 | isotropic | sample_conditions_1 |
Software:
TOPSPIN v3.0, Bruker Biospin - processing
AUREMOL v2.4.0, Bruker Biospin - chemical shift assignment, data analysis
NMR spectrometers:
- Bruker Avance 800 MHz
- Bruker Avance 600 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts