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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.
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.
Xplor-NIH 2024-09-13