CYANA Command: enoe init

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Parameters

normalize=integer

(default: 1)

normed =integer

(default: 1)

rhoavg =real

(default: none)

time =real, coma separated list

(required)

Description

This command initializes the eNORA routine, fits the diagonal decays to obtain the auto-relaxation (rho) values and back-predicted diagonal intensities, I(0) values. The routine then normalizes the cross peak intensities with the I(0) values and fits the experimental buildups. As input the module requires as many peaklists (one per mixing time) as there are mixing times specified (see below, parameter: time).

The diagonal peak to use for normalization is specified by the parameter normalize; using the normalize=1 or normalize=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 (normed=0) or only peaks that are properly normalized (normed=1).

In practice, many diagonal peak decays cannot be fitted (due to spectral overlap, artifacts, etc.): The parameter rhoavg allows the input of an average auto-relaxation values to be used non specifically [s-1].

A spin-type specific value may be calculated to be read in a file containing spin type specific auto-relaxation values, the same file may be used to read spin-type specific I(0) values, see * read rho.

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=0.02,0.03,0.04,0.05.

If any diagonal peaks or auto-relaxation values are missing, a file "missRhoIzero.out" is written. The file is convienently used to edit and provide the missing values, see *read rho