============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 4 1.000 48.036 61.458 -16.106 -99.200 -91.000 PHE 45 1.000 41.438 68.670 -9.513 -99.200 -91.000 TYR 59 0.840 41.833 70.379 -1.916 -99.200 -91.000 HIS 68 0.900 47.990 72.855 -14.669 -99.200 -91.000