============================================================================= 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 14 1.000 32.879 37.135 40.941 -99.200 -91.000 PHE 36 1.000 40.584 35.051 32.856 -99.200 -91.000