============================================================================= 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 -3.441 93.483 46.828 -99.200 -91.000 PHE 27 1.000 -9.056 80.724 42.054 -99.200 -91.000 PHE 32 1.000 -9.511 66.024 47.440 -99.200 -91.000 PHE 42 1.000 -14.255 53.318 59.403 -99.200 -91.000 TRP 51 1.040 -19.572 73.216 41.222 -99.200 -91.000 TRP6 51 1.020 -17.588 72.049 41.760 -99.200 -91.000 TRP 55 1.040 -17.124 75.201 46.152 -99.200 -91.000 TRP6 55 1.020 -18.448 73.312 46.703 -99.200 -91.000 TYR 60 0.840 -7.104 78.470 54.703 -99.200 -91.000 TYR 67 0.840 -4.759 63.454 71.028 -99.200 -91.000 PHE 72 1.000 3.503 71.559 76.408 -99.200 -91.000 PHE 75 1.000 4.783 76.726 73.843 -99.200 -91.000 TRP 81 1.040 3.161 72.141 65.150 -99.200 -91.000 TRP6 81 1.020 4.060 72.193 62.947 -99.200 -91.000 TYR 93 0.840 -14.392 70.458 51.038 -99.200 -91.000 TRP 97 1.040 -2.633 80.713 48.752 -99.200 -91.000 TRP6 97 1.020 -2.749 78.665 49.910 -99.200 -91.000 TRP 111 1.040 2.055 71.278 52.792 -99.200 -91.000 TRP6 111 1.020 4.318 70.832 53.279 -99.200 -91.000 TYR 113 0.840 -3.080 67.293 56.067 -99.200 -91.000 PHE 117 1.000 1.026 58.352 56.980 -99.200 -91.000 TYR 118 0.840 -1.569 62.024 65.630 -99.200 -91.000 TYR 127 0.840 1.200 72.700 57.033 -99.200 -91.000 TYR 131 0.840 3.442 84.837 53.603 -99.200 -91.000 TYR 134 0.840 4.434 88.711 45.694 -99.200 -91.000 TYR 145 0.840 -3.107 63.062 54.358 -99.200 -91.000 PHE 150 1.000 -12.749 59.479 61.864 -99.200 -91.000 PHE 152 1.000 -3.959 56.669 56.163 -99.200 -91.000 HIS 156 0.900 -5.446 42.709 51.864 -99.200 -91.000 TRP 176 1.040 -10.469 68.592 40.832 -99.200 -91.000 TRP6 176 1.020 -9.725 70.846 40.821 -99.200 -91.000 HIS 178 0.900 -3.150 64.335 34.454 -99.200 -91.000 PHE 183 1.000 -9.447 73.745 32.438 -99.200 -91.000 PHE 184 1.000 -7.995 76.575 39.412 -99.200 -91.000 PHE 194 1.000 5.834 71.842 48.781 -99.200 -91.000 HIS 206 0.900 0.627 59.568 46.667 -99.200 -91.000 PHE 216 1.000 4.679 61.915 41.756 -99.200 -91.000 TRP 230 1.040 7.657 57.276 61.573 -99.200 -91.000 TRP6 230 1.020 6.414 58.569 60.004 -99.200 -91.000 HIS 261 0.900 -24.399 48.485 61.342 -99.200 -91.000 TRP 276 1.040 -3.651 58.760 70.667 -99.200 -91.000 TRP6 276 1.020 -1.641 58.881 69.423 -99.200 -91.000 PHE 281 1.000 5.243 45.892 69.983 -99.200 -91.000 PHE 285 1.000 8.753 59.846 64.910 -99.200 -91.000 PHE 287 1.000 2.967 58.940 64.663 -99.200 -91.000 PHE 289 1.000 -6.707 52.974 63.708 -99.200 -91.000 PHE 297 1.000 -1.051 54.063 47.456 -99.200 -91.000 PHE 298 1.000 2.343 51.530 49.993 -99.200 -91.000 PHE 311 1.000 12.870 53.283 42.903 -99.200 -91.000 PHE 327 1.000 6.967 66.346 67.535 -99.200 -91.000 PHE 328 1.000 7.830 62.593 66.876 -99.200 -91.000 TYR 331 0.840 3.754 67.180 72.591 -99.200 -91.000 PHE 336 1.000 13.708 63.495 77.180 -99.200 -91.000 PHE 349 1.000 20.489 56.508 76.982 -99.200 -91.000 HIS 359 0.900 11.315 47.853 66.142 -99.200 -91.000 TYR 372 0.840 22.484 56.366 69.201 -99.200 -91.000 TRP 375 1.040 29.423 52.481 77.770 -99.200 -91.000 TRP6 375 1.020 27.638 52.140 79.293 -99.200 -91.000 HIS 395 0.900 13.863 52.910 64.985 -99.200 -91.000 HIS 403 0.900 17.508 50.907 53.175 -99.200 -91.000 PHE 404 1.000 12.927 57.256 48.914 -99.200 -91.000 TYR 408 0.840 14.274 57.985 43.461 -99.200 -91.000 PHE 411 1.000 17.321 50.466 40.245 -99.200 -91.000 TYR 416 0.840 20.026 68.368 42.819 -99.200 -91.000 TYR 418 0.840 16.411 69.429 53.404 -99.200 -91.000 PHE 419 1.000 22.288 67.848 59.788 -99.200 -91.000 PHE 420 1.000 16.142 74.395 58.731 -99.200 -91.000 HIS 422 0.900 19.077 79.699 61.842 -99.200 -91.000 TRP 429 1.040 8.207 74.183 70.313 -99.200 -91.000 TRP6 429 1.020 6.775 72.981 71.753 -99.200 -91.000 TRP 432 1.040 14.544 70.262 76.437 -99.200 -91.000 TRP6 432 1.020 13.671 68.340 75.341 -99.200 -91.000 HIS 437 0.900 9.466 65.378 62.327 -99.200 -91.000 TYR 439 0.840 9.057 74.517 65.120 -99.200 -91.000 PHE 443 1.000 13.916 79.601 58.565 -99.200 -91.000 PHE 445 1.000 4.324 75.800 52.852 -99.200 -91.000 TYR 455 0.840 10.857 83.574 61.381 -99.200 -91.000 HIS 468 0.900 15.258 81.198 42.746 -99.200 -91.000 TYR 469 0.840 19.248 76.517 47.569 -99.200 -91.000 TRP 470 1.040 11.549 72.937 49.283 -99.200 -91.000 TRP6 470 1.020 13.750 72.711 50.185 -99.200 -91.000 PHE 473 1.000 13.675 68.794 42.785 -99.200 -91.000 TRP 485 1.040 21.718 70.693 47.410 -99.200 -91.000 TRP6 485 1.020 19.588 71.360 48.160 -99.200 -91.000 PHE 488 1.000 23.114 60.626 48.076 -99.200 -91.000 PHE 495 1.000 25.447 65.922 54.488 -99.200 -91.000 HIS 506 0.900 29.286 69.140 56.054 -99.200 -91.000 PHE 516 1.000 22.770 50.221 66.442 -99.200 -91.000 TRP 517 1.040 19.754 53.674 64.559 -99.200 -91.000 TRP6 517 1.020 18.277 52.756 66.159 -99.200 -91.000 PHE 520 1.000 25.085 44.582 65.255 -99.200 -91.000