============================================================================= 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 32.457 38.571 10.373 -99.200 -91.000 PHE 45 1.000 25.567 42.483 19.391 -99.200 -91.000 TYR 59 0.840 23.398 50.443 20.757 -99.200 -91.000 HIS 68 0.900 21.609 38.780 13.361 -99.200 -91.000