============================================================================= 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. HIS 17 0.900 7.341 -2.345 23.186 -99.200 -91.000 HIS 18 0.900 7.277 5.812 16.924 -99.200 -91.000