============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 11 1.000 39.390 28.036 55.029 -99.200 -91.000 PHE 33 1.000 48.241 34.781 52.576 -99.200 -91.000