============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 94 rings ring int. center anis. iso. HIS 1 0.900 44.977 4.480 26.221 -99.200 -91.000 HIS 2 0.900 41.691 7.396 32.994 -99.200 -91.000 PHE 20 1.000 50.376 2.018 36.470 -99.200 -91.000 TYR 23 0.840 36.629 -0.786 31.085 -99.200 -91.000 PHE 32 1.000 20.599 -0.117 30.471 -99.200 -91.000 TYR 33 0.840 22.315 -7.426 34.656 -99.200 -91.000 PHE 42 1.000 10.397 -8.245 33.111 -99.200 -91.000 HIS 58 0.900 9.402 19.256 17.459 -99.200 -91.000 TYR 59 0.840 3.659 14.157 13.462 -99.200 -91.000 HIS 63 0.900 2.611 17.606 13.121 -99.200 -91.000 PHE 64 1.000 -2.077 14.787 16.245 -99.200 -91.000 TRP 68 1.040 -1.223 19.821 21.145 -99.200 -91.000 TRP6 68 1.020 -0.670 18.903 23.252 -99.200 -91.000 PHE 76 1.000 -6.526 17.420 36.940 -99.200 -91.000 TYR 84 0.840 5.694 13.984 29.390 -99.200 -91.000 TYR 91 0.840 15.925 11.027 33.043 -99.200 -91.000 TYR 99 0.840 31.808 13.515 36.449 -99.200 -91.000 HIS 102 0.900 41.615 22.967 35.945 -99.200 -91.000 TYR 103 0.840 39.440 18.702 40.433 -99.200 -91.000 TYR 105 0.840 39.553 13.186 40.363 -99.200 -91.000 TRP 108 1.040 34.243 20.184 49.594 -99.200 -91.000 TRP6 108 1.020 32.149 19.277 50.197 -99.200 -91.000 PHE 111 1.000 29.016 20.790 46.822 -99.200 -91.000 TYR 116 0.840 37.212 24.690 38.448 -99.200 -91.000 TYR 117 0.840 30.893 28.794 32.422 -99.200 -91.000 PHE 156 1.000 19.109 36.244 7.230 -99.200 -91.000 PHE 167 1.000 14.640 33.695 20.253 -99.200 -91.000 PHE 169 1.000 20.250 42.865 19.177 -99.200 -91.000 PHE 170 1.000 14.073 38.005 27.071 -99.200 -91.000 HIS 173 0.900 19.602 42.436 29.087 -99.200 -91.000 PHE 174 1.000 17.292 34.076 30.679 -99.200 -91.000 HIS 176 0.900 25.997 37.202 26.461 -99.200 -91.000 PHE 178 1.000 21.777 31.908 32.048 -99.200 -91.000 PHE 179 1.000 25.193 30.347 29.011 -99.200 -91.000 HIS 183 0.900 36.641 36.334 28.431 -99.200 -91.000 PHE 189 1.000 38.878 27.978 35.928 -99.200 -91.000 HIS 195 0.900 27.774 28.604 38.873 -99.200 -91.000 HIS 201 0.900 20.617 40.364 33.270 -99.200 -91.000 TYR 203 0.840 18.395 44.378 40.255 -99.200 -91.000 HIS 211 0.900 25.354 48.779 48.852 -99.200 -91.000 PHE 216 1.000 22.385 52.870 48.415 -99.200 -91.000 TYR 223 0.840 16.127 58.380 37.150 -99.200 -91.000 TYR 231 0.840 17.881 56.761 26.656 -99.200 -91.000 TYR 244 0.840 30.841 51.724 27.216 -99.200 -91.000 HIS 247 0.900 35.775 54.470 19.336 -99.200 -91.000 PHE 254 1.000 23.793 55.477 27.582 -99.200 -91.000 PHE 261 1.000 24.180 42.825 29.239 -99.200 -91.000 TYR 270 0.840 15.477 42.944 25.090 -99.200 -91.000 TRP 274 1.040 14.878 43.232 31.453 -99.200 -91.000 TRP6 274 1.020 13.094 42.196 32.615 -99.200 -91.000 HIS 278 0.900 14.841 48.037 40.862 -99.200 -91.000 HIS 289 0.900 3.822 46.762 51.414 -99.200 -91.000 TRP 292 1.040 7.583 47.586 53.076 -99.200 -91.000 TRP6 292 1.020 7.635 46.100 51.240 -99.200 -91.000 PHE 298 1.000 18.290 46.708 45.006 -99.200 -91.000 TYR 317 0.840 14.584 32.905 25.029 -99.200 -91.000 HIS 320 0.900 9.690 32.506 18.381 -99.200 -91.000 TYR 324 0.840 7.035 21.840 22.560 -99.200 -91.000 HIS 325 0.900 0.170 23.630 16.936 -99.200 -91.000 PHE 326 1.000 1.239 22.190 27.473 -99.200 -91.000 PHE 330 1.000 7.563 30.935 37.117 -99.200 -91.000 PHE 336 1.000 5.457 24.649 45.625 -99.200 -91.000 PHE 340 1.000 13.562 21.235 40.160 -99.200 -91.000 TYR 342 0.840 12.394 23.932 44.613 -99.200 -91.000 PHE 350 1.000 21.744 26.396 29.309 -99.200 -91.000 TYR 354 0.840 21.001 29.908 25.196 -99.200 -91.000 HIS 355 0.900 29.500 30.132 22.503 -99.200 -91.000 TRP 356 1.040 21.398 29.173 20.282 -99.200 -91.000 TRP6 356 1.020 19.369 29.692 21.381 -99.200 -91.000 HIS 357 0.900 27.932 33.936 18.517 -99.200 -91.000 PHE 364 1.000 23.160 43.952 13.925 -99.200 -91.000 TYR 371 0.840 22.416 52.247 11.901 -99.200 -91.000 PHE 373 1.000 27.331 41.642 12.370 -99.200 -91.000 PHE 376 1.000 23.240 47.380 16.233 -99.200 -91.000 TYR 378 0.840 33.031 48.012 19.790 -99.200 -91.000 HIS 386 0.900 17.540 55.077 14.135 -99.200 -91.000 PHE 391 1.000 17.899 50.689 18.822 -99.200 -91.000 PHE 395 1.000 16.966 45.944 16.974 -99.200 -91.000 TYR 429 0.840 32.818 21.216 25.662 -99.200 -91.000 TYR 435 0.840 29.079 16.507 25.731 -99.200 -91.000 PHE 439 1.000 22.235 16.100 28.170 -99.200 -91.000 TYR 444 0.840 22.562 12.567 14.476 -99.200 -91.000 PHE 447 1.000 30.960 12.622 9.573 -99.200 -91.000 TYR 464 0.840 34.986 16.785 12.453 -99.200 -91.000 TYR 473 0.840 29.858 26.228 17.917 -99.200 -91.000 PHE 487 1.000 17.377 26.382 18.535 -99.200 -91.000 PHE 498 1.000 23.073 21.282 30.153 -99.200 -91.000 TYR 513 0.840 13.302 32.485 49.110 -99.200 -91.000 TRP 514 1.040 4.851 30.345 43.589 -99.200 -91.000 TRP6 514 1.020 5.683 31.942 42.056 -99.200 -91.000 PHE 519 1.000 7.646 36.765 44.867 -99.200 -91.000 PHE 525 1.000 2.545 34.887 44.127 -99.200 -91.000 PHE 546 1.000 -0.327 46.515 19.144 -99.200 -91.000 PHE 549 1.000 10.807 37.009 23.099 -99.200 -91.000