============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 1 1.000 -13.038 12.605 0.757 -99.200 -91.000 PHE 3 1.000 -12.483 9.719 4.899 -99.200 -91.000