============================================================================= 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. TYR 33 0.840 46.713 15.990 109.044 -99.200 -91.000 TRP 41 1.040 56.953 19.610 103.692 -99.200 -91.000 TRP6 41 1.020 54.690 19.846 104.359 -99.200 -91.000 TRP 48 1.040 55.742 23.052 100.143 -99.200 -91.000 TRP6 48 1.020 53.433 23.509 100.195 -99.200 -91.000 PHE 51 1.000 52.459 22.437 94.491 -99.200 -91.000 TYR 66 0.840 63.784 39.268 101.850 -99.200 -91.000 TYR 82 0.840 51.161 20.086 108.468 -99.200 -91.000 TYR 85 0.840 48.623 17.772 113.961 -99.200 -91.000 TRP 92 1.040 44.718 11.674 121.302 -99.200 -91.000 TRP6 92 1.020 43.153 12.042 119.571 -99.200 -91.000 PHE 109 1.000 44.940 22.738 116.326 -99.200 -91.000 PHE 116 1.000 49.417 25.776 107.956 -99.200 -91.000 TYR 119 0.840 56.161 30.337 108.675 -99.200 -91.000 PHE 123 1.000 53.247 30.331 102.222 -99.200 -91.000 TYR 128 0.840 57.349 39.294 93.210 -99.200 -91.000 TYR 136 0.840 46.576 32.236 99.392 -99.200 -91.000 HIS 143 0.900 45.559 28.227 108.848 -99.200 -91.000 PHE 153 1.000 40.716 14.183 115.542 -99.200 -91.000 TRP 157 1.040 43.496 16.463 120.744 -99.200 -91.000 TRP6 157 1.020 43.922 17.726 118.789 -99.200 -91.000 PHE 159 1.000 42.619 23.158 121.752 -99.200 -91.000 TYR 167 0.840 41.860 26.593 117.786 -99.200 -91.000 TYR 168 0.840 32.254 26.051 112.675 -99.200 -91.000 TYR 178 0.840 43.378 30.597 104.041 -99.200 -91.000 HIS 181 0.900 45.422 35.158 97.461 -99.200 -91.000 TRP 185 1.040 45.352 37.687 93.921 -99.200 -91.000 TRP6 185 1.020 46.389 39.540 92.831 -99.200 -91.000 TYR 186 0.840 41.452 30.381 86.969 -99.200 -91.000 TRP 201 1.040 42.662 30.311 72.828 -99.200 -91.000 TRP6 201 1.020 42.783 27.944 72.971 -99.200 -91.000 TYR 204 0.840 42.792 33.146 78.135 -99.200 -91.000 PHE 207 1.000 46.936 31.356 85.068 -99.200 -91.000 PHE 222 1.000 40.541 25.589 100.146 -99.200 -91.000 TYR 225 0.840 39.120 20.705 103.388 -99.200 -91.000 TYR 230 0.840 29.312 20.030 103.358 -99.200 -91.000 TYR 243 0.840 37.482 23.010 76.523 -99.200 -91.000 TRP 256 1.040 49.109 24.365 66.652 -99.200 -91.000 TRP6 256 1.020 47.292 25.855 66.903 -99.200 -91.000 TYR 257 0.840 52.341 28.289 68.123 -99.200 -91.000 PHE 263 1.000 43.072 34.835 73.598 -99.200 -91.000 PHE 270 1.000 41.263 25.116 68.845 -99.200 -91.000 HIS 275 0.900 28.967 21.485 77.896 -99.200 -91.000 PHE 277 1.000 29.430 15.879 83.849 -99.200 -91.000 PHE 279 1.000 29.046 11.247 81.557 -99.200 -91.000 TYR 286 0.840 32.951 12.343 58.312 -99.200 -91.000 PHE 292 1.000 57.155 17.407 48.479 -99.200 -91.000 TYR 297 0.840 51.200 7.872 52.136 -99.200 -91.000 TRP 301 1.040 39.771 14.858 63.343 -99.200 -91.000 TRP6 301 1.020 39.766 13.637 65.381 -99.200 -91.000 HIS 304 0.900 35.455 16.551 65.366 -99.200 -91.000 TYR 320 0.840 33.015 20.976 66.286 -99.200 -91.000 PHE 336 1.000 35.159 7.360 71.700 -99.200 -91.000 PHE 339 1.000 33.931 1.259 75.760 -99.200 -91.000 TYR 342 0.840 42.344 4.104 80.482 -99.200 -91.000 PHE 352 1.000 58.487 19.514 57.810 -99.200 -91.000 TYR 354 0.840 59.850 19.946 45.809 -99.200 -91.000 TYR 358 0.840 50.003 19.889 52.155 -99.200 -91.000 TYR 359 0.840 51.926 23.004 60.639 -99.200 -91.000 PHE 366 1.000 40.268 8.389 70.053 -99.200 -91.000 TYR 370 0.840 30.417 -0.215 79.221 -99.200 -91.000 TYR 375 0.840 35.557 -5.217 76.956 -99.200 -91.000 PHE 379 1.000 36.768 2.300 71.386 -99.200 -91.000 TYR 381 0.840 42.085 9.239 62.305 -99.200 -91.000 TYR 409 0.840 43.858 -1.308 84.182 -99.200 -91.000 TYR 412 0.840 39.477 6.347 84.598 -99.200 -91.000 HIS 414 0.900 40.848 15.489 84.848 -99.200 -91.000 TYR 418 0.840 31.507 18.207 71.969 -99.200 -91.000 PHE 421 1.000 39.457 19.671 62.488 -99.200 -91.000 PHE 430 1.000 41.549 14.473 71.413 -99.200 -91.000 TRP 432 1.040 40.756 15.692 78.056 -99.200 -91.000 TRP6 432 1.020 41.335 13.417 77.856 -99.200 -91.000 HIS 434 0.900 38.230 15.134 89.214 -99.200 -91.000 TYR 444 0.840 27.002 7.133 96.777 -99.200 -91.000 HIS 469 0.900 36.557 31.134 86.985 -99.200 -91.000 TYR 470 0.840 34.111 32.537 94.425 -99.200 -91.000 PHE 478 1.000 16.407 28.945 87.195 -99.200 -91.000 TYR 499 0.840 18.011 9.681 100.660 -99.200 -91.000 TYR 505 0.840 19.849 30.770 98.100 -99.200 -91.000 PHE 511 1.000 15.405 31.847 95.788 -99.200 -91.000 PHE 527 1.000 14.397 28.406 100.837 -99.200 -91.000 TRP 536 1.040 29.464 37.198 85.402 -99.200 -91.000 TRP6 536 1.020 31.695 36.353 85.544 -99.200 -91.000 TYR 541 0.840 32.678 30.224 100.836 -99.200 -91.000 PHE 544 1.000 28.447 31.276 95.392 -99.200 -91.000 PHE 546 1.000 24.497 24.502 101.894 -99.200 -91.000 PHE 549 1.000 13.033 23.186 101.111 -99.200 -91.000 PHE 553 1.000 12.852 13.987 99.191 -99.200 -91.000 PHE 555 1.000 15.126 10.345 96.017 -99.200 -91.000 PHE 569 1.000 13.253 35.166 90.276 -99.200 -91.000 TYR 579 0.840 24.215 33.809 89.392 -99.200 -91.000