============================================================================= 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 20.377 13.050 20.559 -99.200 -91.000 PHE 15 1.000 -2.562 9.038 17.660 -99.200 -91.000 TYR 31 0.840 3.727 6.271 33.255 -99.200 -91.000