RunAbout

Runabout is a tool for semi-automated assignment of protein NMR spectra. Not only does it arrange regions from related spectra to facilitate comparisons of peak positions, it also uses the patterns one expects to detect between sequential peaks in related spectra to make best-guesses at sequential assignments. Thus, the spectroscopist can leave much of the assignment task to the automated portions of Runabout, and spend more time resolving the trickier assignment questions using a combination of knowledge and software guidance. Runabout is distinguished from fully automated assignment routines by its users' ability to choose between 1) trusting the software's assignments, 2) reviewing every suggested assignment and approving or disapproving it, and 3) manually assigning the peaks in an environment with easy and robust bookkeeping.