BMRB Entry 21056
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR21056
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Citation: de Veer, Simon; Swedberg, Joakim; Akcan, Muharrem; Rosengren, Johan; Brattsand, Maria; Craik, David; Harris, Jonathan. "Putting Proteases into Reverse Gear: the Role of Sequence and Conformation in Laskowski Mechanism Inhibition" .
Assembly members:
entity, polymer, 14 residues, 1564.715 Da.
Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available
Experimental source: Production method: recombinant technology
Entity Sequences (FASTA):
entity: GTCTRXIPPICNPN
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 89 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | SFTI-TCTR N12 N14 NMeSer6 | 1 |
Entities:
Entity 1, SFTI-TCTR N12 N14 NMeSer6 14 residues - 1564.715 Da.
GTCTR(MLS)IPPICNPN
| 1 | GLY | THR | CYS | THR | ARG | MLS | ILE | PRO | PRO | ILE | ||||
| 2 | CYS | ASN | PRO | ASN |
Samples:
sample_1: Sunflower trypsin Inhibitor variant 3 mg
sample_conditions_1: temperature: 298 K; pH: 3.7
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
Software:
CYANA v3.0, Guntert, Mumenthaler and Wuthrich - structure solution
TOPSPIN v2.1, Bruker Biospin - collection, processing
CCPNMR, CCPN - peak picking, chemical shift assignment
CNS v1.2, Brunger, Adams, Clore, Gros, Nilges and Read - refinement
NMR spectrometers:
- Bruker Avance 600 MHz