SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D DQF-COSY 3 mM delta-toxin, methanol ? methanol 3 ambient 298
2 2D 1H-1H TOCSY 3 mM delta-toxin, methanol ? methanol 3 ambient 298
3 2D 1H-1H NOESY 3 mM delta-toxin, methanol ? methanol 3 ambient 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
1 Varian INOVA 500
NMR Refinement
Method Details Software
torsion angle dynamics ? 1
NMR Ensemble Information
Conformer Selection Criteria structures with the lowest energy
Conformers Calculated Total Number 100
Conformers Submitted Total Number 20
Representative Model 1 (lowest energy)
Computation: NMR Software
# Classification Version Software Name Author
1 chemical shift assignment 95.0 Felix Accelrys Software Inc.
2 peak picking 95.0 Felix Accelrys Software Inc.
3 data analysis 95.0 Felix Accelrys Software Inc.
4 processing 95.0 Felix Accelrys Software Inc.
5 collection 6.1B VNMR Varian
6 processing 6.1B VNMR Varian
7 structure solution 2.16.0 X-PLOR NIH Schwieters, Kuszewski, Tjandra and Clore
8 refinement 2.16.0 X-PLOR NIH ?
9 data analysis 3.5.4 ProcheckNMR Laskowski and MacArthur
10 fme residue modelling 95.0 Insight II Accelrys Software Inc.
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