============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 84 rings ring int. center anis. iso. HIS 10 0.900 3.566 50.775 18.061 -99.200 -91.000 TRP 11 1.040 6.562 50.415 27.640 -99.200 -91.000 TRP6 11 1.020 7.568 52.199 28.804 -99.200 -91.000 PHE 53 1.000 29.454 48.296 39.544 -99.200 -91.000 HIS 59 0.900 18.518 40.639 38.266 -99.200 -91.000 PHE 60 1.000 25.232 42.170 32.264 -99.200 -91.000 HIS 71 0.900 11.688 20.811 20.414 -99.200 -91.000 PHE 78 1.000 1.237 33.681 26.543 -99.200 -91.000 TYR 80 0.840 -10.324 31.832 21.650 -99.200 -91.000 PHE 81 1.000 -9.941 23.137 22.660 -99.200 -91.000 HIS 85 0.900 -17.630 19.791 15.399 -99.200 -91.000 TYR 90 0.840 -15.322 8.976 20.719 -99.200 -91.000 PHE 96 1.000 -11.294 17.378 25.082 -99.200 -91.000 HIS 98 0.900 -19.607 24.692 27.626 -99.200 -91.000 PHE 109 1.000 3.607 28.102 17.147 -99.200 -91.000 PHE 128 1.000 1.138 24.214 17.176 -99.200 -91.000 PHE 132 1.000 -5.085 22.499 25.437 -99.200 -91.000 TYR 133 0.840 -2.389 28.763 31.401 -99.200 -91.000 TRP 139 1.040 -3.953 18.014 28.018 -99.200 -91.000 TRP6 139 1.020 -5.399 18.403 26.201 -99.200 -91.000 PHE 149 1.000 11.415 12.239 17.893 -99.200 -91.000 PHE 150 1.000 13.899 12.565 13.600 -99.200 -91.000 PHE 157 1.000 14.880 13.025 22.926 -99.200 -91.000 PHE 160 1.000 17.364 12.031 16.499 -99.200 -91.000 HIS 162 0.900 24.555 13.088 23.851 -99.200 -91.000 HIS 171 0.900 30.534 23.416 20.914 -99.200 -91.000 TRP 179 1.040 23.223 11.576 7.070 -99.200 -91.000 TRP6 179 1.020 21.111 10.737 6.443 -99.200 -91.000 PHE 181 1.000 20.529 7.610 16.543 -99.200 -91.000 TRP 182 1.040 18.774 10.025 11.641 -99.200 -91.000 TRP6 182 1.020 18.888 12.064 10.463 -99.200 -91.000 HIS 190 0.900 6.457 6.950 8.668 -99.200 -91.000 PHE 194 1.000 6.588 15.506 8.121 -99.200 -91.000 PHE 196 1.000 17.423 15.197 5.344 -99.200 -91.000 HIS 205 0.900 7.417 29.106 14.766 -99.200 -91.000 HIS 207 0.900 1.315 30.135 6.258 -99.200 -91.000 TYR 211 0.840 0.627 16.116 12.454 -99.200 -91.000 HIS 214 0.900 4.496 10.298 22.346 -99.200 -91.000 PHE 216 1.000 -1.047 11.721 24.281 -99.200 -91.000 TYR 227 0.840 -5.101 2.385 23.834 -99.200 -91.000 PHE 230 1.000 -4.950 14.335 22.405 -99.200 -91.000 HIS 231 0.900 -4.144 13.506 13.680 -99.200 -91.000 TYR 232 0.840 -1.868 20.617 17.732 -99.200 -91.000 TYR 256 0.840 10.039 34.264 7.661 -99.200 -91.000 PHE 262 1.000 5.307 41.388 18.779 -99.200 -91.000 TYR 270 0.840 -6.006 38.614 16.863 -99.200 -91.000 TRP 273 1.040 -2.407 25.437 13.806 -99.200 -91.000 TRP6 273 1.020 -1.648 27.558 14.533 -99.200 -91.000 PHE 275 1.000 -7.155 19.263 19.879 -99.200 -91.000 TYR 276 0.840 -9.770 18.323 12.111 -99.200 -91.000 PHE 282 1.000 -8.371 -0.016 25.842 -99.200 -91.000 PHE 288 1.000 -2.405 0.214 13.322 -99.200 -91.000 PHE 290 1.000 2.341 -1.368 10.180 -99.200 -91.000 PHE 293 1.000 -0.540 0.814 22.495 -99.200 -91.000 TRP 299 1.040 -3.166 4.965 15.220 -99.200 -91.000 TRP6 299 1.020 -4.619 5.543 16.986 -99.200 -91.000 HIS 301 0.900 -5.737 9.653 5.169 -99.200 -91.000 TYR 304 0.840 -7.874 3.080 13.017 -99.200 -91.000 TYR 321 0.840 11.490 34.825 23.792 -99.200 -91.000 PHE 322 1.000 14.387 35.158 31.721 -99.200 -91.000 PHE 330 1.000 4.647 24.605 26.644 -99.200 -91.000 PHE 352 1.000 12.911 10.973 34.969 -99.200 -91.000 TYR 354 0.840 9.064 16.781 27.688 -99.200 -91.000 HIS 358 0.900 9.867 21.583 32.109 -99.200 -91.000 HIS 360 0.900 19.972 21.451 35.103 -99.200 -91.000 TYR 366 0.840 8.534 22.767 36.827 -99.200 -91.000 HIS 368 0.900 5.626 27.780 44.115 -99.200 -91.000 TYR 375 0.840 -4.815 31.577 34.343 -99.200 -91.000 TYR 382 0.840 -1.912 16.836 52.533 -99.200 -91.000 TYR 400 0.840 -0.516 15.328 59.959 -99.200 -91.000 TYR 401 0.840 -4.838 12.616 52.312 -99.200 -91.000 PHE 405 1.000 -5.622 18.177 63.944 -99.200 -91.000 HIS 417 0.900 -9.170 2.200 31.471 -99.200 -91.000 TYR 421 0.840 -0.962 -2.448 30.433 -99.200 -91.000 PHE 428 1.000 8.949 -8.018 26.755 -99.200 -91.000 PHE 442 1.000 6.491 10.983 3.499 -99.200 -91.000 TYR 443 0.840 10.453 7.454 -2.997 -99.200 -91.000 HIS 462 0.900 23.280 16.261 6.769 -99.200 -91.000 PHE 469 1.000 31.799 3.683 8.100 -99.200 -91.000 PHE 478 1.000 17.486 6.849 2.844 -99.200 -91.000 HIS 482 0.900 10.314 2.221 -4.989 -99.200 -91.000 TYR 485 0.840 13.623 7.358 -0.004 -99.200 -91.000 HIS 488 0.900 16.762 11.177 -7.615 -99.200 -91.000 TYR 496 0.840 25.796 16.436 -3.891 -99.200 -91.000