============================================================================= 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 8 1.000 23.860 -26.411 24.710 -99.200 -91.000 PHE 39 1.000 11.405 -23.666 29.087 -99.200 -91.000 HIS 42 0.900 6.609 -21.172 35.033 -99.200 -91.000 PHE 71 1.000 7.290 -15.964 18.227 -99.200 -91.000