SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-1H NOESY 0.4 mM L41_1, 0.2 mM U-5% 13C, U-5% 15N L41_2, 90% H2O/10% D2O 120 90% H2O/10% D2O 7.0 1 298
2 2D 1H-1H NOESY 0.4 mM L41_1, 0.2 mM U-5% 13C, U-5% 15N L41_2, 90% H2O/10% D2O 120 90% H2O/10% D2O 7.0 1 298
3 2D 1H-15N HSQC 0.4 mM L41_1, 0.2 mM U-5% 13C, U-5% 15N L41_2, 90% H2O/10% D2O 120 90% H2O/10% D2O 7.0 1 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
NMR Refinement
Method Details Software
simulated annealing ? 2
NMR Ensemble Information
Conformer Selection Criteria structures with the lowest energy
Conformers Calculated Total Number 100
Conformers Submitted Total Number 10
Representative Model 1 (lowest energy)
Computation: NMR Software
# Classification Version Software Name Author
1 chemical shift assignment ? NMRFAM-SPARKY Lee W., Tonelli M., Markley J.L.
2 structure calculation ? Amber Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman
3 data analysis ? TopSpin Bruker Biospin
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