SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-15N HSQC 6 mg/mL brevunsin, DMSO ND DMSO 0 1 298
2 2D 1H-13C HSQC 6 mg/mL brevunsin, DMSO ND DMSO 0 1 298
3 2D 1H-13C HMBC 6 mg/mL brevunsin, DMSO ND DMSO 0 1 298
4 2D 1H-1H TOCSY 6 mg/mL brevunsin, DMSO ND DMSO 0 1 298
5 2D 1H-1H TOCSY 6 mg/mL brevunsin, DMSO ND DMSO 0 1 298
8 2D DQF-COSY 6 mg/mL brevunsin, DMSO ND DMSO 0 1 298
7 2D 1H-1H NOESY 6 mg/mL brevunsin, DMSO ND DMSO 0 1 298
6 2D 1H-1H NOESY 6 mg/mL brevunsin, DMSO ND DMSO 0 1 298
9 1D 1H 6 mg/mL brevunsin, DMSO ND DMSO 0 1 298
10 1D 13C 6 mg/mL brevunsin, DMSO ND DMSO 0 1 298
11 DEPT135 6 mg/mL brevunsin, DMSO ND DMSO 0 1 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
NMR Refinement
Method Details Software
simulated annealing ? 1
NMR Ensemble Information
Conformer Selection Criteria structures with the lowest energy
Conformers Calculated Total Number 300
Conformers Submitted Total Number 15
Representative Model 1 (lowest energy)
Computation: NMR Software
# Classification Version Software Name Author
1 refinement 1.1 CNS Brunger, Adams, Clore, Gros, Nilges and Read
2 structure calculation 1.1 CNS Brunger, Adams, Clore, Gros, Nilges and Read
3 chemical shift assignment ? Sparky Goddard
4 peak picking ? Sparky Goddard
5 processing 3.5 TopSpin Bruker Biospin
6 collection ? TopSpin Bruker Biospin
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