add a test of chemical shifts and forces that includes a PRO residue

locsmith / xcamshift

xcamshift - a port of the camshift chemical shift force-field for xplor-nih

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add a test of chemical shifts and forces that includes a PRO residue #55

Closed locsmith closed 9 years ago

locsmith commented 10 years ago

shift calculations with an sh3 domain which included a pro were failing because xcamshift was trying to calculate shifts for the PRO N which is not included in the data from camshift

locsmith commented 9 years ago

closed and fixed by 27d0a98096e9693814b1fe30ba5bd1e37fa9c262