SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D NOESY 2 mM NA- Syanodin, methanol 0 methanol 7 1 283
2 2D 1H-1H TOCSY 2 mM NA- Syanodin, methanol 0 methanol 7 1 283
3 2D 1H-1H COSY 2 mM NA- Syanodin, methanol 0 methanol 7 1 283
4 2D DQF-COSY 2 mM NA- Syanodin, methanol 0 methanol 7 1 283
5 2D 1H-13C HSQC 2 mM NA- Syanodin, methanol 0 methanol 7 1 283
6 2D 1H-13C HMBC 2 mM NA- Syanodin, methanol 0 methanol 7 1 283
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
1 Bruker AVANCE III HD 600
NMR Refinement
Method Details Software
NMR Ensemble Information
Conformer Selection Criteria structures with the lowest energy
Conformers Calculated Total Number 100
Conformers Submitted Total Number 15
Representative Model 1 (lowest energy)
Computation: NMR Software
# Classification Version Software Name Author
1 collection ? TopSpin Bruker Biospin
5 data analysis ? TopSpin Bruker Biospin
2 structure calculation ? X-PLOR NIH Schwieters, Kuszewski, Tjandra and Clore
3 chemical shift assignment ? AURELIA Neidig, Geyer, Gorler, Antz, Saffrich, Beneicke, Kalbitzer
4 peak picking ? AURELIA Neidig, Geyer, Gorler, Antz, Saffrich, Beneicke, Kalbitzer
6 geometry optimization ? CHARMM Karplus
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