6CYANA: shifts offset - CYANA command

Parameters: selection=<string>             (default: <blank>)
            reference=<integer>            (default: 0)
            width=<real>                   (default: -1.0)
            step=<real>                    (default: 0.0)
            apply

Determine the offset of the selected chemical shifts in the first
chemical shift list relative to corresponding reference values. These
are either the average values from the chemical shift statistics in
the library (if the parameter reference has the default value 0) or
the chemical shift values in the n-th chemical shift list (specified
by a positive value n of the parameter reference).

The optimal offset is the value that maximizes the score

  score = sum(exp(-0.5*((dev(1:m)-offset)/stddev(1:m))**2))

where the sum runs over the m selected atoms for which the difference
dev(1:m) between the chemical shift in the first chemical shift list
and the reference value (, and stddev(1:m) are the standard
deviations for these atoms in the chemical shift statistics in the
library.

The offset is searched within the range -width < offset < width in
steps of the given step size. If the parameters 'width' and 'step' are
not given, they default to 50 times and 1% of the average standard
deviation from the chemical shift statistics, respectively.

The offset is subtracted from the selected chemical shift values in
the first chemical shift list if the option 'apply' is set.
