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, Brünger, and Nilges, 1999). The correlation time is the result of the grid search that is described.

spectrum.inp

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.

c2_01_ref.spect