============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 88 rings ring int. center anis. iso. HIS 14 0.900 65.982 40.914 91.804 -99.200 -91.000 PHE 24 1.000 76.098 45.182 77.398 -99.200 -91.000 TYR 30 0.840 78.281 37.386 74.877 -99.200 -91.000 TYR 33 0.840 66.586 30.775 79.469 -99.200 -91.000 TRP 35 1.040 70.022 22.395 86.184 -99.200 -91.000 TRP6 35 1.020 69.458 23.457 88.214 -99.200 -91.000 TYR 47 0.840 71.230 23.823 93.657 -99.200 -91.000 PHE 48 1.000 66.312 20.146 97.521 -99.200 -91.000 TRP 53 1.040 65.833 20.728 89.663 -99.200 -91.000 TRP6 53 1.020 67.485 20.074 91.231 -99.200 -91.000 PHE 69 1.000 72.763 28.842 89.343 -99.200 -91.000 PHE 78 1.000 59.905 41.654 73.746 -99.200 -91.000 HIS 82 0.900 58.320 38.153 88.625 -99.200 -91.000 TYR 83 0.840 66.373 38.627 87.490 -99.200 -91.000 TYR 88 0.840 75.234 31.572 94.762 -99.200 -91.000 TRP 94 1.040 79.136 28.012 90.384 -99.200 -91.000 TRP6 94 1.020 78.666 29.639 88.740 -99.200 -91.000 PHE 99 1.000 73.994 46.878 95.563 -99.200 -91.000 HIS 112 0.900 86.752 41.939 78.345 -99.200 -91.000 TYR 122 0.840 81.170 50.639 91.790 -99.200 -91.000 HIS 138 0.900 59.417 58.735 104.965 -99.200 -91.000 HIS 150 0.900 45.027 60.280 95.883 -99.200 -91.000 TYR 151 0.840 48.108 61.255 89.578 -99.200 -91.000 TRP 159 1.040 57.599 52.018 97.281 -99.200 -91.000 TRP6 159 1.020 56.940 54.037 98.320 -99.200 -91.000 PHE 160 1.000 61.581 48.844 95.185 -99.200 -91.000 HIS 162 0.900 63.386 51.887 82.880 -99.200 -91.000 HIS 165 0.900 68.665 54.152 84.483 -99.200 -91.000 TRP 173 1.040 69.573 67.940 93.809 -99.200 -91.000 TRP6 173 1.020 67.568 66.951 93.064 -99.200 -91.000 HIS 176 0.900 74.609 73.493 98.002 -99.200 -91.000 TRP 182 1.040 64.945 69.380 96.760 -99.200 -91.000 TRP6 182 1.020 63.707 71.335 97.190 -99.200 -91.000 PHE 186 1.000 62.614 60.066 102.279 -99.200 -91.000 HIS 193 0.900 63.684 80.673 94.062 -99.200 -91.000 PHE 195 1.000 64.334 83.723 90.063 -99.200 -91.000 HIS 203 0.900 60.451 84.792 74.472 -99.200 -91.000 PHE 218 1.000 53.381 77.937 84.159 -99.200 -91.000 HIS 228 0.900 58.597 94.576 86.444 -99.200 -91.000 HIS 234 0.900 62.886 71.166 91.749 -99.200 -91.000 PHE 241 1.000 67.434 81.866 85.883 -99.200 -91.000 TRP 275 1.040 57.237 70.996 90.934 -99.200 -91.000 TRP6 275 1.020 58.038 71.056 93.151 -99.200 -91.000 PHE 276 1.000 47.849 66.082 92.264 -99.200 -91.000 HIS 280 0.900 46.398 75.567 89.971 -99.200 -91.000 TYR 282 0.840 45.672 74.980 84.171 -99.200 -91.000 PHE 283 1.000 49.302 66.530 86.923 -99.200 -91.000 TRP 301 1.040 65.091 77.652 70.935 -99.200 -91.000 TRP6 301 1.020 63.729 78.131 69.077 -99.200 -91.000 TYR 302 0.840 65.064 72.582 70.107 -99.200 -91.000 PHE 314 1.000 47.715 64.546 70.753 -99.200 -91.000 HIS 321 0.900 40.264 64.780 61.251 -99.200 -91.000 TRP 339 1.040 61.698 87.562 81.292 -99.200 -91.000 TRP6 339 1.020 63.960 88.033 81.773 -99.200 -91.000 HIS 350 0.900 67.379 80.571 70.904 -99.200 -91.000 TRP 351 1.040 71.898 79.399 79.861 -99.200 -91.000 TRP6 351 1.020 71.338 80.744 81.708 -99.200 -91.000 PHE 352 1.000 68.751 84.969 81.141 -99.200 -91.000 PHE 364 1.000 45.994 62.805 84.938 -99.200 -91.000 PHE 380 1.000 50.724 47.298 84.599 -99.200 -91.000 PHE 393 1.000 44.220 47.935 91.793 -99.200 -91.000 HIS 397 0.900 39.656 47.873 93.310 -99.200 -91.000 TYR 398 0.840 38.670 41.929 88.953 -99.200 -91.000 TYR 409 0.840 36.815 40.080 80.486 -99.200 -91.000 TRP 410 1.040 42.803 44.196 85.266 -99.200 -91.000 TRP6 410 1.020 44.861 45.209 84.688 -99.200 -91.000 PHE 411 1.000 48.090 41.711 78.410 -99.200 -91.000 TYR 414 0.840 47.249 48.637 81.013 -99.200 -91.000 PHE 426 1.000 54.019 55.041 63.356 -99.200 -91.000 PHE 427 1.000 50.981 51.769 61.885 -99.200 -91.000 HIS 429 0.900 44.733 61.297 62.493 -99.200 -91.000 HIS 436 0.900 57.967 56.953 79.346 -99.200 -91.000 HIS 444 0.900 40.933 51.555 89.685 -99.200 -91.000 PHE 457 1.000 50.196 66.934 74.498 -99.200 -91.000 TYR 470 0.840 47.758 66.208 60.921 -99.200 -91.000 HIS 476 0.900 63.066 79.205 64.424 -99.200 -91.000 TYR 485 0.840 61.760 60.490 66.054 -99.200 -91.000 TRP 491 1.040 57.116 49.702 63.614 -99.200 -91.000 TRP6 491 1.020 55.040 49.656 64.724 -99.200 -91.000 TYR 496 0.840 62.176 50.891 75.322 -99.200 -91.000 PHE 499 1.000 54.156 46.055 70.692 -99.200 -91.000 HIS 502 0.900 52.450 50.732 79.198 -99.200 -91.000 TRP 522 1.040 54.576 38.410 75.550 -99.200 -91.000 TRP6 522 1.020 54.630 40.711 75.013 -99.200 -91.000 HIS 550 0.900 61.396 42.894 61.488 -99.200 -91.000 TYR 568 0.840 66.236 52.526 70.014 -99.200 -91.000 TRP 575 1.040 54.180 37.957 67.896 -99.200 -91.000 TRP6 575 1.020 53.533 39.765 69.257 -99.200 -91.000