SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-1H NOESY 90 % H2O, 10 % [U-99% 2H] D2O, 0.04 M HCl, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 2.5 1 300
2 2D 1H-1H TOCSY 90 % H2O, 10 % [U-99% 2H] D2O, 0.04 M HCl, 90% H2O/10% D2O 0.2 90% H2O/10% D2O 2.5 1 300
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
1 Bruker AVANCE 600
NMR Refinement
Method Details Software
simulated annealing ? 2
NMR Ensemble Information
Conformer Selection Criteria target function
Conformers Calculated Total Number 100
Conformers Submitted Total Number 7
Representative Model 1 (target function)
Computation: NMR Software
# Classification Version Software Name Author
1 chemical shift assignment ? Sparky Goddard
2 structure calculation ? CYANA Guntert, Mumenthaler and Wuthrich
4 peak picking ? XEASY Bartels et al.
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