R values are output separately as single numbers for each classification and separately in intensity shells for each group of spectra. The overall R value is stored in the variable $RNMR.
The following example shows a part of the output file, i.e., the calculated calibration factor and the R value. The intensities are calculated from the coordinates by the calibration statement, and the optimal calibration factor is printed for each classification separately. The R value is printed first for each classification and then for each group broken down in intensity shells.
RELAx> calibrate
CALIbrate> quality 0.33 automatic off reference all group class
CALIbrate> end
RELAX: intensities updated for calibration
class N(reference) N(all) calibration
---------------------------------------------
D300 0 23 .5220E+00
---------------------------------------------
RELAx>
RELAx> print threshold -0.1 end {List all deviations and calculate R.}
Class D300: R-factor: .6594E-01 R.m.s. difference: .8038E-01
RELAX: overall R-factor statistics
------------------------------------------------------
min. int. max. int. N R-factor r.m.s. diff
------------------------------------------------------
.2550E+01 .5100E+01 1 .4804E-01 .6302E-01
.1275E+01 .2550E+01 4 .5346E-01 .8720E-01
.6375E+00 .1275E+01 4 .4047E-01 .4735E-01
.3187E+00 .6375E+00 9 .6331E-01 .7320E-01
.1594E+00 .3187E+00 5 .1292E+00 .1204E+00
.7969E-01 .1594E+00 4 .5022E-01 .5105E-01
------------------------------------------------------
.0000E+00 .5100E+01 27 .6594E-01 .8038E-01
------------------------------------------------------
A local R value can be calculated using the select option
in the print statement. The following loop calculates the
R value for each residue in the sequence:
relaxation
set echo off message off end
for $id in id (name ca) loop rfac
print
selection=(byres(id $id))
threshold 9999
end
end loop rfac
set echo on message on end
end
Different types of local R values can be calculated using the atom selection routine. For example, the R value for the region around each residue can be calculated with the around option of the atom selection command (see Section 2.15).