============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. HIS 3 0.900 16.500 -25.929 19.239 -99.200 -91.000 TYR 7 0.840 29.495 -17.312 22.077 -99.200 -91.000 PHE 8 1.000 27.162 -20.265 29.876 -99.200 -91.000 PHE 9 1.000 32.353 -14.522 26.926 -99.200 -91.000 PHE 22 1.000 38.261 -14.305 28.698 -99.200 -91.000 TYR 27 0.840 27.937 -25.204 27.226 -99.200 -91.000 PHE 33 1.000 29.071 -22.698 19.402 -99.200 -91.000 PHE 36 1.000 41.562 -17.298 24.200 -99.200 -91.000 TRP 51 1.040 27.522 -29.244 15.929 -99.200 -91.000 TRP6 51 1.020 27.394 -26.934 16.402 -99.200 -91.000 TYR 59 0.840 32.856 -19.534 13.479 -99.200 -91.000 TRP 60 1.040 37.466 -22.304 12.915 -99.200 -91.000 TRP6 60 1.020 36.417 -22.708 15.002 -99.200 -91.000 HIS 70 0.900 34.060 -11.035 23.742 -99.200 -91.000 HIS 74 0.900 35.325 -10.254 30.952 -99.200 -91.000 TYR 84 0.840 33.953 1.021 39.325 -99.200 -91.000 TYR 85 0.840 32.304 -3.696 44.461 -99.200 -91.000 HIS 93 0.900 38.824 -9.649 44.707 -99.200 -91.000 TYR 99 0.840 27.938 -12.217 24.637 -99.200 -91.000 TRP 107 1.040 14.567 -23.500 14.542 -99.200 -91.000 TRP6 107 1.020 16.135 -24.033 12.852 -99.200 -91.000 PHE 109 1.000 14.968 -11.776 20.941 -99.200 -91.000 TYR 113 0.840 18.354 -15.058 28.758 -99.200 -91.000 HIS 114 0.900 26.171 -8.314 28.580 -99.200 -91.000 TYR 116 0.840 30.993 -7.891 34.274 -99.200 -91.000 TYR 118 0.840 34.676 -7.833 41.703 -99.200 -91.000 TYR 123 0.840 29.439 -4.481 38.697 -99.200 -91.000 TRP 133 1.040 22.235 -1.173 30.804 -99.200 -91.000 TRP6 133 1.020 23.231 -3.163 30.024 -99.200 -91.000 HIS 145 0.900 24.565 6.384 36.872 -99.200 -91.000 TRP 147 1.040 28.630 -0.712 30.418 -99.200 -91.000 TRP6 147 1.020 28.174 -2.957 30.972 -99.200 -91.000 HIS 151 0.900 22.845 6.307 23.426 -99.200 -91.000 TYR 159 0.840 25.530 -10.947 19.735 -99.200 -91.000 TRP 167 1.040 26.274 -15.708 12.703 -99.200 -91.000 TRP6 167 1.020 27.862 -16.956 11.523 -99.200 -91.000 TYR 171 0.840 26.898 -21.263 15.318 -99.200 -91.000 HIS 188 0.900 18.034 -49.124 34.866 -99.200 -91.000 HIS 191 0.900 13.395 -54.020 46.144 -99.200 -91.000 HIS 192 0.900 21.127 -52.348 48.226 -99.200 -91.000 HIS 197 0.900 12.594 -51.361 59.171 -99.200 -91.000 TRP 204 1.040 19.177 -45.994 37.748 -99.200 -91.000 TRP6 204 1.020 21.222 -44.792 37.804 -99.200 -91.000 PHE 208 1.000 17.956 -37.392 30.388 -99.200 -91.000 TYR 209 0.840 20.940 -32.833 23.030 -99.200 -91.000 TRP 217 1.040 10.657 -42.772 42.674 -99.200 -91.000 TRP6 217 1.020 9.870 -44.912 42.108 -99.200 -91.000 PHE 241 1.000 23.012 -33.279 29.119 -99.200 -91.000 TRP 244 1.040 20.719 -41.562 40.734 -99.200 -91.000 TRP6 244 1.020 20.160 -41.316 43.000 -99.200 -91.000 TYR 257 0.840 6.397 -45.844 47.445 -99.200 -91.000 HIS 260 0.900 3.853 -40.986 37.600 -99.200 -91.000 HIS 263 0.900 14.074 -36.002 26.912 -99.200 -91.000 TRP 274 1.040 10.227 -54.156 42.032 -99.200 -91.000 TRP6 274 1.020 12.355 -53.995 40.982 -99.200 -91.000