SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D TOCSY 3 mM peptide, 50 mM sodium phosphate, 90% H2O/10% D2O 50 90% H2O/10% D2O 7 1 298
2 2D NOESY 3 mM peptide, 50 mM sodium phosphate, 90% H2O/10% D2O 50 90% H2O/10% D2O 7 1 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
1 Bruker AVANCE 800
NMR Refinement
Method Details Software
simulated annealing ? 3
NMR Ensemble Information
Conformer Selection Criteria structures with the lowest energy
Conformers Calculated Total Number 100
Conformers Submitted Total Number 30
Representative Model 1 (closest to the average)
Computation: NMR Software
# Classification Version Software Name Author
1 chemical shift assignment ? CcpNmr Analysis CCPN
2 structure calculation ? ARIA Linge, O'Donoghue and Nilges
3 refinement ? CNS Brunger, Adams, Clore, Gros, Nilges and Read
4 peak picking ? CcpNmr Analysis CCPN
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