SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-1H NOESY 2 mM NA- daropeptide aphotorhaptin, DMSO 0 DMSO 7 1 298
2 2D 1H-1H TOCSY 2 mM NA- daropeptide aphotorhaptin, DMSO 0 DMSO 7 1 298
3 2D 1H-13C HSQC-TOCSY 2 mM NA- daropeptide aphotorhaptin, DMSO 0 DMSO 7 1 298
4 2D 1H-13C HSQC 2 mM NA- daropeptide aphotorhaptin, DMSO 0 DMSO 7 1 298
5 2D 1H-13C HMBC 2 mM NA- daropeptide aphotorhaptin, DMSO 0 DMSO 7 1 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
1 Bruker AVANCE 900
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 10
Representative Model 1 (lowest energy)
Computation: NMR Software
# Classification Version Software Name Author
1 refinement 3.8 X-PLOR NIH Schwieters, Kuszewski, Tjandra and Clore
2 structure calculation 3.8 X-PLOR NIH Schwieters, Kuszewski, Tjandra and Clore
3 chemical shift assignment 14.0.0 MestreLab (Mnova / MestReNova / MestReC) Mestrelab Research S.L.
4 peak picking 1.2 NMRFAM-SPARKY Lee, Tonelli and Markley
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