============================================================================= 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 17.594 71.482 66.123 -99.200 -91.000 PHE 15 1.000 6.822 44.177 69.121 -99.200 -91.000 TYR 31 0.840 23.314 43.569 66.383 -99.200 -91.000