============================================================================= 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 20.760 17.305 22.545 -99.200 -91.000 PHE 15 1.000 -2.174 9.649 18.179 -99.200 -91.000 TYR 31 0.840 4.168 6.600 33.983 -99.200 -91.000