============================================================================= 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 1 1.000 31.639 -9.733 -49.273 -99.200 -91.000 PHE 23 1.000 31.195 13.354 -33.518 -99.200 -91.000