============================================================================= 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. TYR 2 0.840 -63.352 47.988 57.914 -99.200 -91.000 TYR 6 0.840 -67.058 38.894 51.527 -99.200 -91.000 HIS 14 0.900 -63.233 31.819 62.228 -99.200 -91.000 HIS 20 0.900 -58.935 48.960 74.758 -99.200 -91.000 PHE 29 1.000 -53.596 38.459 69.478 -99.200 -91.000 PHE 33 1.000 -52.646 34.033 66.938 -99.200 -91.000 HIS 35 0.900 -41.492 36.496 65.564 -99.200 -91.000 PHE 47 1.000 -57.983 41.897 65.112 -99.200 -91.000 HIS 49 0.900 -64.228 47.712 69.534 -99.200 -91.000 PHE 61 1.000 -57.404 46.082 62.110 -99.200 -91.000 HIS 64 0.900 -49.997 42.602 60.389 -99.200 -91.000 PHE 65 1.000 -56.824 41.337 51.878 -99.200 -91.000 PHE 70 1.000 -63.179 46.330 62.624 -99.200 -91.000 TYR 71 0.840 -65.883 40.148 58.630 -99.200 -91.000 HIS 79 0.900 -77.388 39.958 61.521 -99.200 -91.000 TYR 99 0.840 -53.339 51.420 78.761 -99.200 -91.000 TYR 120 0.840 -74.113 32.049 67.516 -99.200 -91.000 HIS 121 0.900 -70.579 26.111 69.032 -99.200 -91.000 TYR 133 0.840 -57.185 35.599 92.646 -99.200 -91.000 HIS 134 0.900 -62.170 42.303 92.849 -99.200 -91.000 HIS 138 0.900 -68.549 38.369 89.130 -99.200 -91.000 TRP 145 1.040 -64.607 29.842 82.489 -99.200 -91.000 TRP6 145 1.020 -63.786 31.432 80.951 -99.200 -91.000 TRP 147 1.040 -61.099 27.117 84.743 -99.200 -91.000 TRP6 147 1.020 -60.120 27.217 86.888 -99.200 -91.000 PHE 163 1.000 -44.413 37.166 84.730 -99.200 -91.000 PHE 181 1.000 -44.480 34.605 78.879 -99.200 -91.000 PHE 186 1.000 -34.774 31.930 68.275 -99.200 -91.000 TRP 194 1.040 -24.239 44.371 77.571 -99.200 -91.000 TRP6 194 1.020 -26.547 43.966 77.284 -99.200 -91.000 TYR 197 0.840 -20.279 35.749 76.649 -99.200 -91.000 TYR 198 0.840 -30.570 39.227 77.247 -99.200 -91.000 TYR 207 0.840 -40.808 24.491 72.293 -99.200 -91.000 TYR 210 0.840 -48.949 13.806 77.275 -99.200 -91.000 PHE 215 1.000 -37.071 8.961 80.258 -99.200 -91.000 PHE 220 1.000 -38.427 17.008 88.095 -99.200 -91.000 PHE 228 1.000 -28.373 20.702 82.174 -99.200 -91.000 TYR 240 0.840 -48.711 13.429 89.807 -99.200 -91.000 HIS 256 0.900 -40.795 14.155 97.541 -99.200 -91.000 PHE 266 1.000 -45.781 22.008 82.833 -99.200 -91.000 PHE 267 1.000 -39.398 17.986 79.008 -99.200 -91.000 PHE 279 1.000 -44.747 10.725 72.793 -99.200 -91.000 PHE 280 1.000 -39.209 10.244 69.716 -99.200 -91.000 TYR 281 0.840 -33.783 7.573 77.389 -99.200 -91.000 HIS 286 0.900 -41.645 -2.710 71.378 -99.200 -91.000 HIS 309 0.900 -51.629 17.384 99.921 -99.200 -91.000 TYR 313 0.840 -47.820 27.914 108.590 -99.200 -91.000 PHE 319 1.000 -50.456 32.144 99.423 -99.200 -91.000 HIS 320 0.900 -45.192 32.524 106.888 -99.200 -91.000 TRP 321 1.040 -54.829 35.001 108.172 -99.200 -91.000 TRP6 321 1.020 -55.508 35.003 110.429 -99.200 -91.000 HIS 345 0.900 -36.003 48.118 103.527 -99.200 -91.000 PHE 351 1.000 -44.967 57.805 91.378 -99.200 -91.000 PHE 373 1.000 -39.960 32.877 100.234 -99.200 -91.000 HIS 374 0.900 -37.484 28.454 107.050 -99.200 -91.000 TYR 375 0.840 -43.276 36.049 111.381 -99.200 -91.000 HIS 376 0.900 -36.066 32.119 109.794 -99.200 -91.000 HIS 380 0.900 -41.693 45.551 107.650 -99.200 -91.000 PHE 383 1.000 -47.558 47.996 100.187 -99.200 -91.000 TYR 389 0.840 -54.007 53.109 95.630 -99.200 -91.000 TRP 394 1.040 -54.862 47.755 106.415 -99.200 -91.000 TRP6 394 1.020 -52.586 47.140 106.408 -99.200 -91.000 HIS 398 0.900 -57.448 43.014 107.162 -99.200 -91.000 PHE 400 1.000 -51.396 38.673 102.393 -99.200 -91.000 PHE 459 1.000 -28.531 56.357 99.411 -99.200 -91.000 PHE 479 1.000 -37.646 57.589 77.024 -99.200 -91.000 TYR 493 0.840 -35.354 40.762 71.606 -99.200 -91.000 PHE 498 1.000 -37.658 42.532 78.852 -99.200 -91.000 PHE 504 1.000 -44.005 42.873 84.144 -99.200 -91.000 TYR 517 0.840 -55.032 29.918 69.052 -99.200 -91.000 PHE 518 1.000 -50.228 29.891 68.397 -99.200 -91.000 TYR 552 0.840 -57.943 26.684 114.516 -99.200 -91.000 PHE 576 1.000 -23.760 24.018 94.938 -99.200 -91.000 TYR 585 0.840 -26.006 26.003 84.453 -99.200 -91.000 PHE 589 1.000 -29.785 20.761 86.233 -99.200 -91.000 TYR 596 0.840 -26.682 21.113 98.568 -99.200 -91.000 PHE 601 1.000 -34.645 29.133 87.376 -99.200 -91.000 TYR 604 0.840 -29.113 39.263 87.728 -99.200 -91.000 HIS 610 0.900 -17.869 40.985 78.038 -99.200 -91.000 TYR 621 0.840 -25.056 39.542 80.897 -99.200 -91.000 TYR 628 0.840 -22.496 18.631 81.687 -99.200 -91.000 PHE 630 1.000 -21.880 30.178 79.643 -99.200 -91.000 PHE 639 1.000 -31.795 34.409 87.744 -99.200 -91.000 PHE 644 1.000 -40.524 24.322 104.347 -99.200 -91.000 HIS 646 0.900 -38.488 20.308 107.222 -99.200 -91.000