============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 90 rings ring int. center anis. iso. TYR 11 0.840 46.393 23.537 20.294 -99.200 -91.000 TYR 14 0.840 50.361 28.161 14.742 -99.200 -91.000 TRP 28 1.040 67.224 42.559 14.526 -99.200 -91.000 TRP6 28 1.020 65.125 41.762 13.790 -99.200 -91.000 PHE 31 1.000 62.025 38.366 17.299 -99.200 -91.000 TRP 37 1.040 59.717 33.185 28.387 -99.200 -91.000 TRP6 37 1.020 59.886 31.531 30.062 -99.200 -91.000 PHE 43 1.000 52.920 31.072 22.644 -99.200 -91.000 TYR 44 0.840 55.418 24.079 14.732 -99.200 -91.000 PHE 50 1.000 57.508 39.464 7.243 -99.200 -91.000 TRP 51 1.040 52.780 46.062 8.554 -99.200 -91.000 TRP6 51 1.020 50.460 45.717 8.870 -99.200 -91.000 TRP 52 1.040 51.678 46.067 -1.589 -99.200 -91.000 TRP6 52 1.020 49.603 46.567 -2.611 -99.200 -91.000 PHE 63 1.000 58.115 43.750 -5.572 -99.200 -91.000 PHE 65 1.000 60.024 41.251 -1.221 -99.200 -91.000 TYR 67 0.840 61.052 43.912 9.859 -99.200 -91.000 PHE 71 1.000 59.917 38.283 12.376 -99.200 -91.000 HIS 89 0.900 45.920 44.192 6.716 -99.200 -91.000 TRP 106 1.040 53.434 52.544 -5.595 -99.200 -91.000 TRP6 106 1.020 52.548 50.642 -6.685 -99.200 -91.000 TRP 108 1.040 45.632 54.630 -2.733 -99.200 -91.000 TRP6 108 1.020 43.788 53.178 -2.436 -99.200 -91.000 TYR 117 0.840 37.747 55.809 -4.067 -99.200 -91.000 PHE 118 1.000 36.372 48.600 0.180 -99.200 -91.000 TYR 142 0.840 46.121 41.779 -3.232 -99.200 -91.000 TYR 146 0.840 49.831 37.017 -2.800 -99.200 -91.000 PHE 149 1.000 57.052 36.978 1.713 -99.200 -91.000 TYR 156 0.840 66.134 33.761 5.383 -99.200 -91.000 TYR 175 0.840 31.947 44.207 0.766 -99.200 -91.000 TYR 178 0.840 34.114 45.799 11.938 -99.200 -91.000 TYR 186 0.840 31.375 46.447 20.642 -99.200 -91.000 PHE 192 1.000 24.082 46.630 3.424 -99.200 -91.000 TYR 195 0.840 25.573 52.544 -0.830 -99.200 -91.000 PHE 198 1.000 34.637 49.129 -11.350 -99.200 -91.000 PHE 203 1.000 22.605 45.061 -7.204 -99.200 -91.000 TRP 206 1.040 25.606 39.220 -10.034 -99.200 -91.000 TRP6 206 1.020 23.631 38.995 -8.750 -99.200 -91.000 TYR 211 0.840 16.664 38.406 -11.999 -99.200 -91.000 TRP 221 1.040 14.879 42.106 -8.040 -99.200 -91.000 TRP6 221 1.020 16.271 43.979 -8.441 -99.200 -91.000 PHE 240 1.000 19.037 45.003 2.142 -99.200 -91.000 TYR 245 0.840 16.183 40.765 6.776 -99.200 -91.000 TYR 249 0.840 17.257 45.585 -3.917 -99.200 -91.000 TYR 253 0.840 23.164 45.172 -1.811 -99.200 -91.000 TRP 256 1.040 27.174 42.326 -7.059 -99.200 -91.000 TRP6 256 1.020 27.502 44.347 -5.877 -99.200 -91.000 TYR 257 0.840 27.967 44.217 0.716 -99.200 -91.000 HIS 264 0.900 39.922 39.862 -2.483 -99.200 -91.000 HIS 273 0.900 46.982 26.946 -2.769 -99.200 -91.000 PHE 276 1.000 53.286 32.713 -1.530 -99.200 -91.000 PHE 280 1.000 58.402 29.892 0.445 -99.200 -91.000 HIS 292 0.900 31.506 40.582 19.367 -99.200 -91.000 TRP 293 1.040 29.313 45.153 16.191 -99.200 -91.000 TRP6 293 1.020 31.496 44.329 15.793 -99.200 -91.000 TYR 295 0.840 24.397 35.575 16.072 -99.200 -91.000 HIS 302 0.900 22.484 37.193 12.295 -99.200 -91.000 TYR 310 0.840 32.055 38.082 7.484 -99.200 -91.000 TYR 313 0.840 28.877 33.878 9.202 -99.200 -91.000 HIS 315 0.900 27.305 30.634 -1.884 -99.200 -91.000 PHE 320 1.000 37.947 31.440 3.583 -99.200 -91.000 PHE 329 1.000 34.626 33.362 13.717 -99.200 -91.000 TYR 340 0.840 19.099 48.919 24.230 -99.200 -91.000 TYR 343 0.840 19.685 43.550 21.057 -99.200 -91.000 TYR 378 0.840 45.867 32.793 28.846 -99.200 -91.000 PHE 386 1.000 43.151 22.532 23.723 -99.200 -91.000 TYR 388 0.840 32.474 23.528 19.633 -99.200 -91.000 PHE 390 1.000 38.594 26.572 16.624 -99.200 -91.000 PHE 393 1.000 44.371 30.952 21.011 -99.200 -91.000 TYR 398 0.840 57.275 39.491 21.251 -99.200 -91.000 TYR 403 0.840 57.781 42.818 27.109 -99.200 -91.000 PHE 411 1.000 49.453 30.104 25.172 -99.200 -91.000 TYR 438 0.840 29.826 8.353 24.819 -99.200 -91.000 TRP 449 1.040 35.145 17.048 35.914 -99.200 -91.000 TRP6 449 1.020 35.658 14.739 36.001 -99.200 -91.000 TYR 454 0.840 31.783 20.579 24.776 -99.200 -91.000 TYR 459 0.840 35.230 3.479 19.077 -99.200 -91.000 TYR 460 0.840 32.615 -5.652 24.490 -99.200 -91.000 HIS 463 0.900 38.706 -10.793 19.483 -99.200 -91.000 TRP 467 1.040 32.919 -1.275 27.164 -99.200 -91.000 TRP6 467 1.020 31.559 -0.463 25.404 -99.200 -91.000 PHE 481 1.000 41.178 8.873 32.996 -99.200 -91.000 PHE 484 1.000 29.745 9.606 30.526 -99.200 -91.000 TRP 495 1.040 28.807 9.435 36.675 -99.200 -91.000 TRP6 495 1.020 30.232 10.846 35.428 -99.200 -91.000 TRP 502 1.040 48.776 8.545 32.733 -99.200 -91.000 TRP6 502 1.020 48.063 7.769 30.615 -99.200 -91.000 HIS 512 0.900 44.882 5.349 33.637 -99.200 -91.000 TRP 516 1.040 31.735 0.305 36.623 -99.200 -91.000 TRP6 516 1.020 31.304 2.012 35.057 -99.200 -91.000