SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 1H-1H NOESY 3 mM LK6, 90% H2O/TFE(6:4 v/v), 10% D2O 0 90% H2O/TFE(6:4 v/v), 10% D2O 4.5 ambient 298
2 2D 1H-1H TOCSY 3 mM LK6, 90% H2O/TFE(6:4 v/v), 10% D2O 0 90% H2O/TFE(6:4 v/v), 10% D2O 4.5 ambient 298
3 2D DQF-COSY 3 mM LK6, 90% H2O/TFE(6:4 v/v), 10% D2O 0 90% H2O/TFE(6:4 v/v), 10% D2O 4.5 ambient 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
1 Bruker AVANCE III HD 850
NMR Refinement
Method Details Software
simulated annealing CNS/Aria2 1
NMR Ensemble Information
Conformer Selection Criteria 20
Conformers Calculated Total Number 100
Conformers Submitted Total Number 20
Representative Model 1 (lowest energy)
Computation: NMR Software
# Classification Version Software Name Author
1 refinement 1.21 CNS Brunger A. T. et.al.
2 structure calculation 2.3.2 ARIA Linge, O'Donoghue and Nilges
3 chemical shift assignment 2.4.2 CcpNmr Analysis CCPN
4 peak picking 2.4.2 CcpNmr Analysis CCPN
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