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 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 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=0.02,0.04,0.06

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