============================================================================= 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 7 1.000 28.100 23.026 -1.991 -99.200 -91.000 PHE 15 1.000 33.906 14.268 1.982 -99.200 -91.000 PHE 16 1.000 39.050 19.650 7.538 -99.200 -91.000