============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 4 1.000 27.468 43.530 0.755 -99.200 -91.000 PHE 25 1.000 14.764 39.374 16.946 -99.200 -91.000 PHE 26 1.000 19.589 45.520 17.879 -99.200 -91.000 HIS 41 0.900 34.989 53.145 12.700 -99.200 -91.000 HIS 43 0.900 37.450 57.481 20.714 -99.200 -91.000 TYR 49 0.840 33.041 48.546 19.804 -99.200 -91.000 HIS 50 0.900 37.497 46.930 12.622 -99.200 -91.000 PHE 51 1.000 30.218 50.102 13.013 -99.200 -91.000 PHE 53 1.000 28.018 51.141 8.170 -99.200 -91.000 TYR 62 0.840 24.430 47.864 11.752 -99.200 -91.000 TYR 65 0.840 34.003 42.989 11.459 -99.200 -91.000 TYR 75 0.840 39.224 39.681 14.155 -99.200 -91.000 TYR 78 0.840 31.425 43.282 19.055 -99.200 -91.000 TRP 79 1.040 24.188 44.578 16.136 -99.200 -91.000 TRP6 79 1.020 24.866 45.233 18.287 -99.200 -91.000 HIS 85 0.900 13.305 47.607 2.986 -99.200 -91.000 HIS 88 0.900 11.965 35.844 5.217 -99.200 -91.000 HIS 101 0.900 37.180 40.337 1.954 -99.200 -91.000 PHE 112 1.000 34.743 32.082 19.599 -99.200 -91.000 TYR 121 0.840 17.106 36.777 20.723 -99.200 -91.000 PHE 127 1.000 22.463 34.727 9.419 -99.200 -91.000 TYR 128 0.840 24.524 34.039 14.744 -99.200 -91.000 PHE 133 1.000 28.966 32.047 13.087 -99.200 -91.000 PHE 142 1.000 26.013 35.661 30.191 -99.200 -91.000 TYR 143 0.840 21.934 36.904 27.113 -99.200 -91.000 TYR 152 0.840 24.897 29.192 17.704 -99.200 -91.000