============================================================================= 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 1.000 148.257 28.321 77.896 -99.200 -91.000 PHE 15 1.000 140.168 49.913 79.685 -99.200 -91.000 TYR 31 0.840 148.000 44.947 94.163 -99.200 -91.000