============================================================================= 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 26.346 15.103 20.216 -99.200 -91.000 PHE 15 1.000 44.886 29.082 29.033 -99.200 -91.000 TYR 31 0.840 29.603 36.225 29.121 -99.200 -91.000