CYANA Command: enoe init

Parameters

normalize=integer

(default: none)

normed =integer

(default: none)

rhoavg =real

(default: none)

time =string

(default: none)

Description

Following the reading of peak lists, this command initializes the eNORA routine, fits the diagonal decays to obtain the auto-relaxation values and I(0), normalizes the cross peak intensities and fits the experimental buildups.

The diagonal peak to use for normalization is specified by the parameter normalize, using the integers 1 or 2 with the integers referring to the proton dimension in the peak list. The parameter normed specifies, if one wants to keep non-normalizable peaks (0) or only peaks that are properly normalized (1).

In practice, many diagonal peak decays cannot be fitted (due to spectral overlap, artifacts, etc.). Therefore, either a general average auto-relaxation rate or a spin-type specific value may be calculated in order to increase the number of calculated eNOEs. The parameter rhoavg allows the input of an average auto-relaxation values to be used non specifically [s-1]. However, it is also possible to read in a file containing spin type specific auto-relaxation values.

The parameter time specifies the measured NOE mixing times in ascending order [s]. The NOE mixing times are given as a coma separated list, i.e. time="0.02,0.04,0.06"