============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 2 1.000 5.969 56.380 49.433 -99.200 -91.000 PHE 15 1.000 24.526 43.184 54.051 -99.200 -91.000 TYR 31 0.840 18.320 40.254 38.263 -99.200 -91.000