SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 3D 1H-13C NOESY 1 mM 15N_13C Rok, 90% H2O/10% D2O 50 mM NaCl 90% H2O/10% D2O 6.0 ambient 298
2 3D 1H-15N NOESY 1 mM 15N_13C Rok, 90% H2O/10% D2O 50 mM NaCl 90% H2O/10% D2O 6.0 ambient 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
NMR Refinement
Method Details Software
simulated annealing ? 1
NMR Ensemble Information
Conformer Selection Criteria 20 structures for 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 structure calculation ? CYANA Guntert, Mumenthaler and Wuthrich
2 refinement ? Amber Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman
3 chemical shift assignment ? SANE Duggan, Legge, Dyson & Wright
4 peak picking ? NMRPipe Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
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