============================================================================= 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 9.394 76.352 26.938 -99.200 -91.000 PHE 15 1.000 24.273 58.631 33.376 -99.200 -91.000 TYR 31 0.840 7.226 55.928 37.454 -99.200 -91.000