SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D TOCSY 3.5 MG IN 0.6 ML H2O CONTAINING 30% TFE-D3 (BY VOLUME) ? ? 5.0 1 308
2 2D NOESY 3.5 MG IN 0.6 ML H2O CONTAINING 30% TFE-D3 (BY VOLUME) ? ? 5.0 1 308
3 DQF-COSY 3.5 MG IN 0.6 ML H2O CONTAINING 30% TFE-D3 (BY VOLUME) ? ? 5.0 1 308
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
NMR Refinement
Method Details Software
simulated annealing THE STRUCTURE WAS CALCULATED USING A TOTAL OF 124 UPPER BOUND DISTANCE RESTRAINTS AND 8 BACKBONE DIHEDRAL ANGLE CONSTRAINTS 1
NMR Ensemble Information
Conformer Selection Criteria structures with the lowest energy
Conformers Calculated Total Number 100
Conformers Submitted Total Number 20
Representative Model 1 (closest to the average)
Computation: NMR Software
# Classification Version Software Name Author
1 collection 2.1 XEASY BRUKER
2 data analysis 1.3 XEASY BARTELS
3 structure solution 3.85 X-PLOR BRUNGER
4 refinement 3.85 X-PLOR BRUNGER
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