next up previous contents index
Next: Refinement against NOESY Up: NMR Back-calculation Refinement Previous: Input of the

Prediction of a NOESY Spectrum

  The values of the order parameters in the example file below were calculated from a 5 nsec molecular dynamics trajectory of BPTI in vacuum (Schneider, Nilges, and Brünger, in preparation). The correlation time is the result of the grid search that is described.


The spectrum file contains the identifications of the two spins involved in each cross peak, the cross peak volume, the distance between the two spins, and the scale factor set by the calibration statement. Note that for the methyl groups, all involved protons are listed.


Web Manager
Sat Mar 11 09:37:37 PST 1995