============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 85 rings ring int. center anis. iso. PHE 6 1.000 51.654 40.828 74.814 -99.200 -91.000 TYR 10 0.840 47.166 36.258 73.793 -99.200 -91.000 HIS 23 0.900 29.307 39.044 83.204 -99.200 -91.000 PHE 34 1.000 23.084 48.466 83.858 -99.200 -91.000 PHE 40 1.000 33.825 40.104 81.204 -99.200 -91.000 TYR 45 0.840 37.823 49.270 76.240 -99.200 -91.000 TYR 52 0.840 46.870 50.219 71.428 -99.200 -91.000 TYR 54 0.840 55.262 48.786 78.647 -99.200 -91.000 HIS 56 0.900 50.676 53.762 69.750 -99.200 -91.000 TYR 68 0.840 61.513 48.203 72.221 -99.200 -91.000 TYR 72 0.840 51.588 49.410 68.068 -99.200 -91.000 PHE 79 1.000 42.348 48.643 72.759 -99.200 -91.000 TRP 88 1.040 28.713 41.777 74.698 -99.200 -91.000 TRP6 88 1.020 27.752 42.293 76.790 -99.200 -91.000 PHE 89 1.000 28.893 47.525 79.163 -99.200 -91.000 TRP 102 1.040 19.133 57.561 84.779 -99.200 -91.000 TRP6 102 1.020 21.490 57.437 84.947 -99.200 -91.000 TYR 104 0.840 18.585 47.393 85.908 -99.200 -91.000 PHE 105 1.000 23.289 53.946 88.008 -99.200 -91.000 TYR 114 0.840 31.388 50.657 87.816 -99.200 -91.000 HIS 116 0.900 32.427 59.907 84.348 -99.200 -91.000 TYR 117 0.840 31.270 52.967 81.171 -99.200 -91.000 HIS 127 0.900 26.242 61.040 67.975 -99.200 -91.000 PHE 144 1.000 37.925 51.901 60.145 -99.200 -91.000 PHE 151 1.000 53.997 60.343 60.398 -99.200 -91.000 PHE 161 1.000 65.295 63.089 57.463 -99.200 -91.000 HIS 176 0.900 62.934 62.535 62.201 -99.200 -91.000 TYR 179 0.840 65.327 70.349 61.149 -99.200 -91.000 PHE 195 1.000 63.530 75.283 55.904 -99.200 -91.000 TYR 199 0.840 60.906 71.266 55.752 -99.200 -91.000 TYR 202 0.840 59.864 64.898 56.484 -99.200 -91.000 PHE 205 1.000 60.806 58.784 50.453 -99.200 -91.000 PHE 209 1.000 55.972 61.093 55.180 -99.200 -91.000 HIS 216 0.900 44.674 59.247 61.589 -99.200 -91.000 HIS 220 0.900 40.562 60.966 62.455 -99.200 -91.000 PHE 222 1.000 33.074 53.835 57.442 -99.200 -91.000 TYR 229 0.840 29.576 61.635 66.911 -99.200 -91.000 HIS 241 0.900 30.956 65.076 77.924 -99.200 -91.000 TYR 247 0.840 39.347 72.991 65.985 -99.200 -91.000 HIS 257 0.900 43.229 89.698 68.050 -99.200 -91.000 HIS 262 0.900 50.748 89.108 59.287 -99.200 -91.000 TYR 264 0.840 57.989 87.559 68.448 -99.200 -91.000 HIS 277 0.900 65.051 83.078 53.388 -99.200 -91.000 TYR 278 0.840 66.955 79.590 55.713 -99.200 -91.000 TYR 281 0.840 61.448 77.203 64.440 -99.200 -91.000 TYR 306 0.840 50.129 76.818 94.095 -99.200 -91.000 PHE 314 1.000 60.445 82.073 82.798 -99.200 -91.000 HIS 318 0.900 55.944 73.416 82.684 -99.200 -91.000 HIS 321 0.900 54.037 67.220 87.382 -99.200 -91.000 HIS 324 0.900 46.207 69.021 87.796 -99.200 -91.000 TYR 326 0.840 49.171 67.227 98.417 -99.200 -91.000 PHE 327 1.000 44.863 69.904 95.853 -99.200 -91.000 PHE 330 1.000 42.658 72.248 78.159 -99.200 -91.000 TYR 346 0.840 58.872 88.354 91.866 -99.200 -91.000 TYR 359 0.840 66.211 84.921 78.145 -99.200 -91.000 HIS 363 0.900 61.026 82.015 78.370 -99.200 -91.000 TYR 364 0.840 53.620 86.212 77.273 -99.200 -91.000 PHE 368 1.000 50.156 84.859 72.627 -99.200 -91.000 PHE 373 1.000 49.604 84.620 66.803 -99.200 -91.000 PHE 378 1.000 51.734 72.732 63.296 -99.200 -91.000 PHE 381 1.000 47.097 71.632 55.848 -99.200 -91.000 HIS 383 0.900 36.975 71.937 60.897 -99.200 -91.000 PHE 384 1.000 42.202 73.191 53.218 -99.200 -91.000 HIS 385 0.900 39.928 65.597 60.038 -99.200 -91.000 TYR 398 0.840 43.230 71.181 47.796 -99.200 -91.000 TYR 403 0.840 51.755 73.656 56.470 -99.200 -91.000 TYR 410 0.840 47.814 80.964 61.166 -99.200 -91.000 TYR 411 0.840 55.132 81.703 60.640 -99.200 -91.000 PHE 423 1.000 57.136 70.175 49.198 -99.200 -91.000 TRP 425 1.040 51.690 68.748 53.609 -99.200 -91.000 TRP6 425 1.020 51.452 66.420 53.267 -99.200 -91.000 HIS 430 0.900 51.497 66.812 68.174 -99.200 -91.000 PHE 431 1.000 48.665 68.495 60.701 -99.200 -91.000 TYR 432 0.840 49.875 60.559 60.111 -99.200 -91.000 TYR 433 0.840 48.790 62.345 68.618 -99.200 -91.000 TYR 435 0.840 39.148 67.785 64.020 -99.200 -91.000 TYR 436 0.840 46.812 65.763 71.931 -99.200 -91.000 PHE 438 1.000 40.521 71.832 70.306 -99.200 -91.000 TYR 440 0.840 49.905 70.761 72.368 -99.200 -91.000 PHE 444 1.000 50.328 80.877 75.944 -99.200 -91.000 TYR 465 0.840 45.194 78.137 89.457 -99.200 -91.000 TYR 468 0.840 42.644 74.151 87.274 -99.200 -91.000 TYR 476 0.840 30.965 66.381 81.580 -99.200 -91.000 TYR 491 0.840 39.588 81.370 76.017 -99.200 -91.000 PHE 497 1.000 52.615 88.154 70.518 -99.200 -91.000