SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-1H NOESY 1.2 mM moricin-6, methanol 0 methanol 0 1 298
2 2D 1H-1H TOCSY 1.2 mM moricin-6, methanol 0 methanol 0 1 298
3 2D 1H-1H COSY 1.2 mM moricin-6, methanol 0 methanol 0 1 298
4 2D DQF-COSY 1.2 mM moricin-6, methanol 0 methanol 0 1 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
1 Bruker AVANCE 600
NMR Refinement
Method Details Software
simulated annealing ? 5
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 collection ? TopSpin Bruker Biospin
2 chemical shift assignment ? CARA Keller and Wuthrich
3 processing ? NMRPipe Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4 peak picking ? NMRFAM-SPARKY Lee, Tonelli, and Markley
5 structure calculation ? X-PLOR NIH Schwieters, Kuszewski, Tjandra and Clore
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