SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-1H COSY 6.32 mM NA delta VG, methanol Not applicable methanol 7 1 298
2 2D 1H-1H TOCSY 6.32 mM NA delta VG, methanol Not applicable methanol 7 1 298
3 2D 1H-13C HSQC 6.32 mM NA delta VG, methanol Not applicable methanol 7 1 298
4 2D NOESY 6.32 mM NA delta VG, methanol Not applicable methanol 7 1 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
1 Bruker AVANCE III 600
NMR Refinement
Method Details Software
simulated annealing ? 2
NMR Ensemble Information
Conformer Selection Criteria all calculated structures submitted
Conformers Calculated Total Number 20
Conformers Submitted Total Number 20
Representative Model 1 (target function)
Computation: NMR Software
# Classification Version Software Name Author
1 data analysis ? Poky Manthey, Tonelli, Clos II, Rahimi, Markley and Lee
2 structure calculation 3.98 CYANA Guntert, Mumenthaler and Wuthrich
3 chemical shift assignment ? Poky Guntert, Mumenthaler and Wuthrich
4 processing ? TopSpin Bruker Biospin
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