============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 91 rings ring int. center anis. iso. HIS 23 0.900 77.621 30.282 -1.456 -99.200 -91.000 PHE 27 1.000 73.128 43.893 -0.165 -99.200 -91.000 PHE 32 1.000 77.689 56.811 7.630 -99.200 -91.000 PHE 42 1.000 89.518 69.345 12.116 -99.200 -91.000 TRP 51 1.040 73.736 55.829 -5.757 -99.200 -91.000 TRP6 51 1.020 73.458 55.692 -3.417 -99.200 -91.000 TRP 55 1.040 78.289 52.808 -3.813 -99.200 -91.000 TRP6 55 1.020 78.801 55.113 -3.742 -99.200 -91.000 TYR 60 0.840 85.065 44.434 4.453 -99.200 -91.000 TYR 67 0.840 100.097 56.236 16.886 -99.200 -91.000 PHE 72 1.000 104.498 44.419 20.858 -99.200 -91.000 PHE 75 1.000 102.025 39.476 18.422 -99.200 -91.000 TRP 81 1.040 93.345 44.438 18.050 -99.200 -91.000 TRP6 81 1.020 91.115 43.628 18.158 -99.200 -91.000 TYR 93 0.840 82.448 55.244 1.781 -99.200 -91.000 TRP 97 1.040 78.612 40.580 6.275 -99.200 -91.000 TRP6 97 1.020 79.703 42.409 7.315 -99.200 -91.000 TRP 111 1.040 81.424 45.976 15.570 -99.200 -91.000 TRP6 111 1.020 81.449 45.149 17.770 -99.200 -91.000 TYR 113 0.840 85.272 52.117 13.837 -99.200 -91.000 PHE 117 1.000 84.903 57.631 21.986 -99.200 -91.000 TYR 118 0.840 94.176 55.240 19.400 -99.200 -91.000 TYR 127 0.840 85.835 44.969 14.756 -99.200 -91.000 TYR 131 0.840 82.814 33.540 9.725 -99.200 -91.000 TYR 134 0.840 74.849 29.977 7.354 -99.200 -91.000 TYR 145 0.840 83.310 55.565 15.698 -99.200 -91.000 PHE 150 1.000 92.012 63.533 10.638 -99.200 -91.000 PHE 152 1.000 84.815 61.647 18.650 -99.200 -91.000 HIS 156 0.900 79.956 74.418 23.560 -99.200 -91.000 TRP 176 1.040 71.768 54.690 4.443 -99.200 -91.000 TRP6 176 1.020 71.672 52.346 4.230 -99.200 -91.000 HIS 178 0.900 63.904 55.301 11.575 -99.200 -91.000 PHE 183 1.000 63.517 50.863 1.202 -99.200 -91.000 PHE 184 1.000 69.887 47.099 2.050 -99.200 -91.000 PHE 194 1.000 76.791 43.827 17.760 -99.200 -91.000 HIS 206 0.900 74.911 57.051 19.422 -99.200 -91.000 PHE 216 1.000 69.555 53.134 20.920 -99.200 -91.000 TRP 230 1.040 88.333 54.794 28.946 -99.200 -91.000 TRP6 230 1.020 87.042 54.357 27.036 -99.200 -91.000 HIS 261 0.900 88.865 79.298 7.676 -99.200 -91.000 TRP 276 1.040 99.295 59.360 20.470 -99.200 -91.000 TRP6 276 1.020 97.756 58.008 21.657 -99.200 -91.000 PHE 281 1.000 97.080 65.211 34.565 -99.200 -91.000 PHE 285 1.000 91.605 51.805 28.932 -99.200 -91.000 PHE 287 1.000 92.176 55.751 24.649 -99.200 -91.000 PHE 289 1.000 92.457 66.203 19.428 -99.200 -91.000 PHE 297 1.000 75.613 62.715 20.740 -99.200 -91.000 PHE 298 1.000 77.205 62.819 25.383 -99.200 -91.000 PHE 311 1.000 68.836 56.420 32.195 -99.200 -91.000 PHE 327 1.000 96.227 45.247 23.146 -99.200 -91.000 PHE 328 1.000 94.157 50.060 27.292 -99.200 -91.000 TYR 331 0.840 100.785 48.224 22.505 -99.200 -91.000 PHE 336 1.000 103.188 45.486 33.566 -99.200 -91.000 PHE 349 1.000 101.577 48.348 42.832 -99.200 -91.000 HIS 359 0.900 91.834 60.631 37.363 -99.200 -91.000 TYR 372 0.840 93.422 47.792 43.149 -99.200 -91.000 TRP 375 1.040 100.945 47.633 52.546 -99.200 -91.000 TRP6 375 1.020 102.797 48.632 51.459 -99.200 -91.000 HIS 395 0.900 90.728 55.173 36.885 -99.200 -91.000 HIS 403 0.900 78.339 55.588 39.032 -99.200 -91.000 PHE 404 1.000 75.236 52.478 31.287 -99.200 -91.000 TYR 408 0.840 69.472 51.585 31.188 -99.200 -91.000 PHE 411 1.000 65.395 56.727 37.141 -99.200 -91.000 TYR 416 0.840 68.580 39.766 30.715 -99.200 -91.000 TYR 418 0.840 79.607 40.347 28.659 -99.200 -91.000 PHE 419 1.000 84.968 38.318 35.478 -99.200 -91.000 PHE 420 1.000 85.067 36.027 26.731 -99.200 -91.000 HIS 422 0.900 87.995 29.979 26.829 -99.200 -91.000 TRP 429 1.040 97.929 39.773 22.328 -99.200 -91.000 TRP6 429 1.020 99.531 41.484 22.043 -99.200 -91.000 TRP 432 1.040 102.572 39.150 30.551 -99.200 -91.000 TRP6 432 1.020 101.692 41.352 30.730 -99.200 -91.000 HIS 437 0.900 89.631 46.999 26.217 -99.200 -91.000 TYR 439 0.840 92.708 39.631 21.834 -99.200 -91.000 PHE 443 1.000 85.683 32.615 22.180 -99.200 -91.000 PHE 445 1.000 81.473 41.100 15.202 -99.200 -91.000 TYR 455 0.840 89.109 30.699 18.029 -99.200 -91.000 HIS 468 0.900 70.020 30.981 20.291 -99.200 -91.000 TYR 469 0.840 73.671 32.914 26.586 -99.200 -91.000 TRP 470 1.040 76.502 39.735 22.040 -99.200 -91.000 TRP6 470 1.020 77.032 38.769 24.114 -99.200 -91.000 PHE 473 1.000 69.581 42.732 25.015 -99.200 -91.000 TRP 485 1.040 72.890 36.704 31.654 -99.200 -91.000 TRP6 485 1.020 74.058 37.287 29.694 -99.200 -91.000 PHE 488 1.000 73.142 44.473 38.137 -99.200 -91.000 PHE 495 1.000 78.980 38.498 38.035 -99.200 -91.000 HIS 506 0.900 80.310 33.596 39.980 -99.200 -91.000 PHE 516 1.000 90.404 52.934 45.942 -99.200 -91.000 TRP 517 1.040 89.196 51.465 41.391 -99.200 -91.000 TRP6 517 1.020 90.927 53.017 41.034 -99.200 -91.000 PHE 520 1.000 88.407 56.543 50.549 -99.200 -91.000