============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 8 1.000 -17.856 41.850 17.427 -99.200 -91.000 TYR 12 0.840 -19.671 32.091 21.130 -99.200 -91.000 TRP 14 1.040 -9.617 33.759 24.884 -99.200 -91.000 TRP6 14 1.020 -10.602 35.347 26.336 -99.200 -91.000 TYR 25 0.840 -14.048 34.148 31.487 -99.200 -91.000 HIS 26 0.900 -11.076 44.172 41.044 -99.200 -91.000 HIS 30 0.900 0.670 43.824 43.941 -99.200 -91.000 TYR 31 0.840 5.065 44.132 38.964 -99.200 -91.000 TRP 33 1.040 4.564 47.226 30.376 -99.200 -91.000 TRP6 33 1.020 6.197 45.664 31.052 -99.200 -91.000 PHE 55 1.000 -3.467 52.100 35.966 -99.200 -91.000 HIS 57 0.900 0.152 55.983 28.646 -99.200 -91.000 HIS 66 0.900 10.466 66.855 30.512 -99.200 -91.000 PHE 69 1.000 -3.816 66.914 32.935 -99.200 -91.000 TYR 77 0.840 -6.281 55.716 39.188 -99.200 -91.000 HIS 86 0.900 8.363 47.453 42.399 -99.200 -91.000 HIS 92 0.900 8.637 47.507 20.484 -99.200 -91.000 HIS 99 0.900 13.593 51.520 12.388 -99.200 -91.000 TRP 113 1.040 4.191 60.829 20.763 -99.200 -91.000 TRP6 113 1.020 3.124 61.411 22.792 -99.200 -91.000 HIS 116 0.900 8.488 66.002 23.280 -99.200 -91.000 TRP 121 1.040 19.881 61.181 16.002 -99.200 -91.000 TRP6 121 1.020 18.667 60.847 13.991 -99.200 -91.000 PHE 122 1.000 18.676 66.252 15.980 -99.200 -91.000 HIS 124 0.900 21.955 60.574 25.061 -99.200 -91.000 HIS 126 0.900 31.218 63.611 20.044 -99.200 -91.000 TYR 150 0.840 17.773 62.506 34.105 -99.200 -91.000 TRP 162 1.040 11.422 58.422 44.765 -99.200 -91.000 TRP6 162 1.020 12.485 59.109 42.800 -99.200 -91.000 HIS 171 0.900 12.212 48.631 38.555 -99.200 -91.000 TRP 173 1.040 13.399 46.337 33.210 -99.200 -91.000 TRP6 173 1.020 11.547 45.281 34.195 -99.200 -91.000 PHE 175 1.000 9.574 40.950 24.428 -99.200 -91.000 PHE 181 1.000 16.449 35.278 27.168 -99.200 -91.000 TYR 199 0.840 20.345 60.234 32.104 -99.200 -91.000