============================================================================= 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 38.791 18.354 17.765 -99.200 -91.000 TRP 11 1.040 35.591 18.135 27.366 -99.200 -91.000 TRP6 11 1.020 34.578 16.296 28.467 -99.200 -91.000 PHE 53 1.000 12.349 19.401 38.851 -99.200 -91.000 HIS 59 0.900 23.496 27.180 38.223 -99.200 -91.000 PHE 60 1.000 16.763 25.914 32.062 -99.200 -91.000 HIS 71 0.900 30.563 48.166 21.750 -99.200 -91.000 PHE 78 1.000 40.788 34.921 27.205 -99.200 -91.000 TYR 80 0.840 52.490 36.975 22.426 -99.200 -91.000 PHE 81 1.000 52.111 45.744 24.104 -99.200 -91.000 HIS 85 0.900 59.684 49.488 17.134 -99.200 -91.000 TYR 90 0.840 57.361 59.858 23.047 -99.200 -91.000 PHE 96 1.000 53.187 51.232 26.885 -99.200 -91.000 HIS 98 0.900 61.909 43.945 29.234 -99.200 -91.000 PHE 109 1.000 38.538 41.026 18.108 -99.200 -91.000 PHE 128 1.000 41.135 44.865 18.346 -99.200 -91.000 PHE 132 1.000 47.354 46.139 26.645 -99.200 -91.000 TYR 133 0.840 44.384 39.558 32.359 -99.200 -91.000 TRP 139 1.040 46.151 50.439 29.554 -99.200 -91.000 TRP6 139 1.020 47.698 50.185 27.777 -99.200 -91.000 PHE 149 1.000 30.650 56.737 19.887 -99.200 -91.000 PHE 150 1.000 28.267 56.765 15.361 -99.200 -91.000 PHE 157 1.000 27.282 55.730 24.814 -99.200 -91.000 PHE 160 1.000 25.024 57.013 18.576 -99.200 -91.000 HIS 162 0.900 17.519 55.507 25.708 -99.200 -91.000 HIS 171 0.900 11.662 44.905 21.713 -99.200 -91.000 TRP 179 1.040 19.118 58.199 8.961 -99.200 -91.000 TRP6 179 1.020 21.221 59.109 8.375 -99.200 -91.000 PHE 181 1.000 21.562 61.710 18.992 -99.200 -91.000 TRP 182 1.040 23.652 59.523 13.735 -99.200 -91.000 TRP6 182 1.020 23.601 57.557 12.428 -99.200 -91.000 HIS 190 0.900 35.947 62.683 10.807 -99.200 -91.000 PHE 194 1.000 35.866 54.165 9.563 -99.200 -91.000 PHE 196 1.000 24.977 54.735 7.071 -99.200 -91.000 HIS 205 0.900 34.766 40.078 15.621 -99.200 -91.000 HIS 207 0.900 40.945 39.636 7.108 -99.200 -91.000 TYR 211 0.840 41.645 53.178 14.349 -99.200 -91.000 HIS 214 0.900 37.565 58.488 24.494 -99.200 -91.000 PHE 216 1.000 42.961 56.750 26.344 -99.200 -91.000 TYR 227 0.840 47.179 66.244 26.566 -99.200 -91.000 PHE 230 1.000 47.307 54.356 24.268 -99.200 -91.000 HIS 231 0.900 46.247 55.633 15.539 -99.200 -91.000 TYR 232 0.840 43.928 48.432 19.399 -99.200 -91.000 TYR 256 0.840 31.950 35.609 8.225 -99.200 -91.000 PHE 262 1.000 36.854 27.570 19.021 -99.200 -91.000 TYR 270 0.840 48.318 30.676 17.341 -99.200 -91.000 TRP 273 1.040 44.523 43.778 15.046 -99.200 -91.000 TRP6 273 1.020 43.850 41.625 15.767 -99.200 -91.000 PHE 275 1.000 49.151 49.516 21.530 -99.200 -91.000 TYR 276 0.840 52.033 51.264 13.859 -99.200 -91.000 PHE 282 1.000 50.293 68.465 28.703 -99.200 -91.000 PHE 288 1.000 44.397 68.929 16.250 -99.200 -91.000 PHE 290 1.000 39.756 70.935 12.964 -99.200 -91.000 PHE 293 1.000 42.796 67.880 25.257 -99.200 -91.000 TRP 299 1.040 45.408 64.235 17.887 -99.200 -91.000 TRP6 299 1.020 46.925 63.416 19.498 -99.200 -91.000 HIS 301 0.900 47.395 58.494 10.662 -99.200 -91.000 TYR 304 0.840 50.009 66.256 15.817 -99.200 -91.000 TYR 321 0.840 30.788 33.783 24.317 -99.200 -91.000 PHE 322 1.000 27.602 33.235 32.193 -99.200 -91.000 PHE 330 1.000 37.588 43.929 27.798 -99.200 -91.000 PHE 352 1.000 28.909 56.943 37.047 -99.200 -91.000 TYR 354 0.840 33.009 51.571 29.407 -99.200 -91.000 HIS 358 0.900 32.231 46.559 33.473 -99.200 -91.000 HIS 360 0.900 22.121 46.411 36.252 -99.200 -91.000 TYR 366 0.840 33.504 45.087 38.022 -99.200 -91.000 HIS 368 0.900 36.209 39.545 45.072 -99.200 -91.000 TYR 375 0.840 46.674 36.515 35.237 -99.200 -91.000 TYR 382 0.840 43.832 50.054 54.374 -99.200 -91.000 TYR 400 0.840 42.206 51.119 61.616 -99.200 -91.000 TYR 401 0.840 46.608 54.322 54.267 -99.200 -91.000 PHE 405 1.000 47.309 48.121 65.567 -99.200 -91.000 HIS 417 0.900 51.056 66.071 34.243 -99.200 -91.000 TYR 421 0.840 42.861 70.717 33.337 -99.200 -91.000 PHE 428 1.000 33.116 76.412 29.824 -99.200 -91.000 PHE 442 1.000 35.698 58.967 5.434 -99.200 -91.000 TYR 443 0.840 31.905 62.910 -0.639 -99.200 -91.000 HIS 462 0.900 19.070 53.351 8.412 -99.200 -91.000 PHE 469 1.000 10.531 65.811 10.482 -99.200 -91.000 PHE 478 1.000 24.786 62.916 5.131 -99.200 -91.000 HIS 482 0.900 32.321 68.268 -2.352 -99.200 -91.000 TYR 485 0.840 28.785 62.741 2.335 -99.200 -91.000 HIS 488 0.900 25.822 59.636 -5.783 -99.200 -91.000 TYR 496 0.840 16.478 53.884 -2.248 -99.200 -91.000