============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. TYR 2 0.840 -1.667 29.708 3.041 -99.200 -91.000 TYR 4 0.840 -3.097 24.493 6.561 -99.200 -91.000 HIS 19 0.900 1.983 26.242 3.319 -99.200 -91.000 PHE 20 1.000 4.152 22.358 10.815 -99.200 -91.000 TYR 21 0.840 -4.426 24.053 11.375 -99.200 -91.000 PHE 29 1.000 9.618 33.949 27.447 -99.200 -91.000 TYR 31 0.840 16.976 30.916 22.534 -99.200 -91.000 TYR 38 0.840 14.954 39.129 19.795 -99.200 -91.000 TYR 50 0.840 0.386 8.906 18.337 -99.200 -91.000 TYR 63 0.840 10.492 15.087 20.694 -99.200 -91.000 TYR 69 0.840 16.314 29.770 13.029 -99.200 -91.000 PHE 73 1.000 9.821 38.505 23.726 -99.200 -91.000 HIS 80 0.900 2.642 32.044 29.109 -99.200 -91.000 HIS 89 0.900 -0.399 29.784 6.623 -99.200 -91.000 TYR 96 0.840 20.354 19.452 14.611 -99.200 -91.000 PHE 102 1.000 7.944 19.586 9.855 -99.200 -91.000 PHE 107 1.000 14.882 35.836 9.010 -99.200 -91.000 TYR 108 0.840 12.595 35.496 2.260 -99.200 -91.000 TRP 112 1.040 4.548 32.572 15.044 -99.200 -91.000 TRP6 112 1.020 3.132 33.319 16.792 -99.200 -91.000 PHE 115 1.000 -5.774 28.504 15.047 -99.200 -91.000 PHE 138 1.000 -3.422 31.059 22.283 -99.200 -91.000 PHE 140 1.000 -3.076 37.349 14.501 -99.200 -91.000 HIS 144 0.900 -4.311 42.222 8.578 -99.200 -91.000 TRP 161 1.040 -4.495 12.582 17.587 -99.200 -91.000 TRP6 161 1.020 -2.480 13.573 18.326 -99.200 -91.000 TYR 165 0.840 -0.082 12.627 22.413 -99.200 -91.000 PHE 166 1.000 -1.138 16.902 25.804 -99.200 -91.000 TYR 169 0.840 -0.648 6.955 24.280 -99.200 -91.000 TYR 177 0.840 9.325 13.758 33.928 -99.200 -91.000 PHE 190 1.000 18.124 19.604 36.400 -99.200 -91.000 HIS 200 0.900 7.965 34.332 49.708 -99.200 -91.000 TYR 205 0.840 11.203 44.934 40.121 -99.200 -91.000 PHE 219 1.000 16.156 20.763 43.858 -99.200 -91.000 TYR 220 0.840 11.711 26.559 48.730 -99.200 -91.000 PHE 228 1.000 8.581 31.525 33.092 -99.200 -91.000 HIS 230 0.900 2.238 30.106 32.911 -99.200 -91.000 TYR 244 0.840 21.992 20.813 43.243 -99.200 -91.000 HIS 258 0.900 18.740 34.222 27.217 -99.200 -91.000 TYR 259 0.840 18.824 28.780 27.605 -99.200 -91.000 PHE 265 1.000 1.931 18.915 31.648 -99.200 -91.000 HIS 283 0.900 2.730 22.626 55.295 -99.200 -91.000 HIS 308 0.900 -13.413 33.413 53.295 -99.200 -91.000 PHE 320 1.000 -3.558 48.619 55.582 -99.200 -91.000 HIS 321 0.900 -0.269 53.474 50.809 -99.200 -91.000 HIS 322 0.900 -3.395 52.329 45.216 -99.200 -91.000 PHE 335 1.000 -10.933 44.137 50.472 -99.200 -91.000 PHE 339 1.000 -0.646 40.146 57.408 -99.200 -91.000 TYR 340 0.840 7.812 41.790 56.208 -99.200 -91.000 TRP 352 1.040 -0.688 39.402 72.780 -99.200 -91.000 TRP6 352 1.020 0.063 37.653 71.381 -99.200 -91.000 TYR 356 0.840 -16.335 44.514 74.002 -99.200 -91.000 PHE 377 1.000 -6.827 35.430 71.743 -99.200 -91.000 PHE 381 1.000 -0.899 39.788 64.388 -99.200 -91.000 TYR 395 0.840 1.110 49.757 54.954 -99.200 -91.000 TYR 400 0.840 -8.668 45.427 68.341 -99.200 -91.000 PHE 409 1.000 -3.893 34.543 63.460 -99.200 -91.000 PHE 410 1.000 -2.811 34.692 68.403 -99.200 -91.000 HIS 418 0.900 -2.710 39.219 83.323 -99.200 -91.000 PHE 437 1.000 14.288 37.025 56.616 -99.200 -91.000 TYR 440 0.840 6.456 36.733 53.930 -99.200 -91.000 PHE 451 1.000 -9.053 51.368 62.584 -99.200 -91.000 TYR 452 0.840 -8.271 46.640 55.147 -99.200 -91.000 TYR 461 0.840 4.034 25.676 60.021 -99.200 -91.000