Compute the backbone chemical shifts, and optionally fit to experimental values. This uses a modified version of "SPARTA+: a modest improvement in empirical NMR chemical shift prediction by means of an artificial neural network Yang Shen and Ad Bax," J. Biomol. NMR, 48, 13-22 (2010).
Usage: runSparta [options] <pdb files>
Options are one or more of:
-table <filename> - filename of observed chem shift values.
-format <format> - format of the table (TALOS, PIPP or NMRSTAR). For
NMRSTAR tables, a save set can be specified by
appending a colon followed by its name to the file
name. [default: TALOS].
-selection <string> - atom selection for which to predict chemical shifts
-showShifts - if specified, print out chemical shift values.
-segid <val> - specify which segid the shifts correspond to
[default: blank]
Statistics for the specified input files are reported.