SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-13C HSQC 0.5 mM PGAM5 C12S, trifluoroethanol/water 1 trifluoroethanol/water 5.0 1 300
2 2D 1H-15N HSQC 0.5 mM PGAM5 C12S, trifluoroethanol/water 1 trifluoroethanol/water 5.0 1 300
3 2D 1H-1H TOCSY 0.5 mM PGAM5 C12S, trifluoroethanol/water 1 trifluoroethanol/water 5.0 1 300
4 2D 1H-1H NOESY 0.5 mM PGAM5 C12S, trifluoroethanol/water 1 trifluoroethanol/water 5.0 1 300
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
1 Bruker AVANCE III 600
NMR Refinement
Method Details Software
simulated annealing ? 1
NMR Ensemble Information
Conformer Selection Criteria structures with the lowest energy
Conformers Calculated Total Number 200
Conformers Submitted Total Number 20
Representative Model 1 (closest to the average)
Computation: NMR Software
# Classification Version Software Name Author
1 refinement ? CNS Brunger A. T. et.al.
2 structure calculation ? ARIA Linge, O'Donoghue and Nilges
3 chemical shift assignment ? CcpNmr Analysis CCPN
4 peak picking ? CcpNmr Analysis CCPN
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