============================================================================= 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 -3.718 93.598 47.169 -99.200 -91.000 PHE 27 1.000 -9.119 80.775 42.311 -99.200 -91.000 PHE 32 1.000 -9.566 66.024 47.702 -99.200 -91.000 PHE 42 1.000 -14.205 53.246 59.704 -99.200 -91.000 TRP 51 1.040 -19.641 73.240 41.381 -99.200 -91.000 TRP6 51 1.020 -17.673 72.097 41.984 -99.200 -91.000 TRP 55 1.040 -17.195 75.209 46.276 -99.200 -91.000 TRP6 55 1.020 -18.559 73.359 46.842 -99.200 -91.000 TYR 60 0.840 -7.265 78.523 54.975 -99.200 -91.000 TYR 67 0.840 -4.387 63.670 70.980 -99.200 -91.000 PHE 72 1.000 3.335 71.461 76.758 -99.200 -91.000 PHE 75 1.000 4.544 76.592 74.096 -99.200 -91.000 TRP 81 1.040 3.037 71.989 65.256 -99.200 -91.000 TRP6 81 1.020 3.834 72.149 63.027 -99.200 -91.000 TYR 93 0.840 -14.503 70.447 51.319 -99.200 -91.000 TRP 97 1.040 -2.757 80.754 49.015 -99.200 -91.000 TRP6 97 1.020 -2.867 78.713 50.209 -99.200 -91.000 TRP 111 1.040 2.049 71.368 53.169 -99.200 -91.000 TRP6 111 1.020 4.328 70.915 53.612 -99.200 -91.000 TYR 113 0.840 -3.435 67.217 56.307 -99.200 -91.000 PHE 117 1.000 1.049 58.315 57.058 -99.200 -91.000 TYR 118 0.840 -1.255 61.884 65.754 -99.200 -91.000 TYR 127 0.840 1.045 72.758 57.290 -99.200 -91.000 TYR 131 0.840 3.263 84.927 53.971 -99.200 -91.000 TYR 134 0.840 4.200 88.835 46.024 -99.200 -91.000 TYR 145 0.840 -3.228 62.982 54.557 -99.200 -91.000 PHE 150 1.000 -12.688 59.460 62.129 -99.200 -91.000 PHE 152 1.000 -3.934 56.699 56.410 -99.200 -91.000 HIS 156 0.900 -5.530 42.758 52.112 -99.200 -91.000 TRP 176 1.040 -10.555 68.611 41.089 -99.200 -91.000 TRP6 176 1.020 -9.741 70.829 41.121 -99.200 -91.000 HIS 178 0.900 -3.093 64.579 34.816 -99.200 -91.000 PHE 183 1.000 -9.433 73.702 32.631 -99.200 -91.000 PHE 184 1.000 -8.169 76.571 39.633 -99.200 -91.000 PHE 194 1.000 5.707 71.866 49.107 -99.200 -91.000 HIS 206 0.900 0.570 59.608 46.885 -99.200 -91.000 PHE 216 1.000 4.585 62.030 41.953 -99.200 -91.000 TRP 230 1.040 7.690 57.254 61.700 -99.200 -91.000 TRP6 230 1.020 6.485 58.506 60.078 -99.200 -91.000 HIS 261 0.900 -24.357 48.535 61.652 -99.200 -91.000 TRP 276 1.040 -3.364 58.794 70.988 -99.200 -91.000 TRP6 276 1.020 -1.359 58.813 69.704 -99.200 -91.000 PHE 281 1.000 5.239 45.805 70.341 -99.200 -91.000 PHE 285 1.000 8.879 59.802 65.110 -99.200 -91.000 PHE 287 1.000 3.173 58.807 64.909 -99.200 -91.000 PHE 289 1.000 -6.691 52.936 63.997 -99.200 -91.000 PHE 297 1.000 -1.089 54.078 47.707 -99.200 -91.000 PHE 298 1.000 2.254 51.536 50.161 -99.200 -91.000 PHE 311 1.000 12.918 53.370 43.096 -99.200 -91.000 PHE 327 1.000 6.444 68.842 68.626 -99.200 -91.000 PHE 328 1.000 7.626 62.578 67.190 -99.200 -91.000 TYR 331 0.840 3.593 67.130 73.101 -99.200 -91.000 PHE 336 1.000 13.699 63.379 77.366 -99.200 -91.000 PHE 349 1.000 20.544 56.582 77.173 -99.200 -91.000 HIS 359 0.900 11.540 47.834 66.303 -99.200 -91.000 TYR 372 0.840 22.495 56.338 69.309 -99.200 -91.000 TRP 375 1.040 29.423 52.419 77.820 -99.200 -91.000 TRP6 375 1.020 27.588 52.060 79.288 -99.200 -91.000 HIS 395 0.900 13.879 52.944 65.131 -99.200 -91.000 HIS 403 0.900 17.614 50.943 53.309 -99.200 -91.000 PHE 404 1.000 12.909 57.289 49.146 -99.200 -91.000 TYR 408 0.840 14.188 58.070 43.708 -99.200 -91.000 PHE 411 1.000 17.288 50.593 40.416 -99.200 -91.000 TYR 416 0.840 20.088 68.497 43.077 -99.200 -91.000 TYR 418 0.840 16.369 69.516 53.684 -99.200 -91.000 PHE 419 1.000 22.237 67.947 60.135 -99.200 -91.000 PHE 420 1.000 15.926 74.341 59.086 -99.200 -91.000 HIS 422 0.900 18.828 79.758 62.138 -99.200 -91.000 TRP 429 1.040 7.962 73.949 70.514 -99.200 -91.000 TRP6 429 1.020 6.593 72.749 72.017 -99.200 -91.000 TRP 432 1.040 14.383 70.243 76.761 -99.200 -91.000 TRP6 432 1.020 13.582 68.309 75.592 -99.200 -91.000 HIS 437 0.900 9.234 65.369 62.752 -99.200 -91.000 TYR 439 0.840 8.676 74.092 65.424 -99.200 -91.000 PHE 443 1.000 13.722 79.579 58.984 -99.200 -91.000 PHE 445 1.000 4.148 75.893 53.235 -99.200 -91.000 TYR 455 0.840 10.604 83.589 61.807 -99.200 -91.000 HIS 468 0.900 15.042 81.351 43.139 -99.200 -91.000 TYR 469 0.840 19.185 76.605 47.961 -99.200 -91.000 TRP 470 1.040 11.554 73.003 49.686 -99.200 -91.000 TRP6 470 1.020 13.767 72.807 50.566 -99.200 -91.000 PHE 473 1.000 13.652 68.838 43.071 -99.200 -91.000 TRP 485 1.040 21.655 70.844 47.681 -99.200 -91.000 TRP6 485 1.020 19.535 71.462 48.469 -99.200 -91.000 PHE 488 1.000 23.102 60.752 48.355 -99.200 -91.000 PHE 495 1.000 25.427 65.975 54.733 -99.200 -91.000 HIS 506 0.900 29.216 69.241 56.355 -99.200 -91.000 PHE 516 1.000 22.756 50.272 66.583 -99.200 -91.000 TRP 517 1.040 19.785 53.747 64.663 -99.200 -91.000 TRP6 517 1.020 18.376 52.838 66.349 -99.200 -91.000 PHE 520 1.000 25.143 44.576 65.372 -99.200 -91.000