============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 81 rings ring int. center anis. iso. PHE 14 1.000 -5.269 -69.659 99.600 -99.200 -91.000 PHE 23 1.000 -6.687 -77.344 106.850 -99.200 -91.000 PHE 29 1.000 -4.570 -71.732 104.972 -99.200 -91.000 TYR 45 0.840 5.503 -70.977 104.453 -99.200 -91.000 PHE 53 1.000 7.462 -74.786 108.095 -99.200 -91.000 HIS 57 0.900 3.023 -76.735 116.098 -99.200 -91.000 PHE 58 1.000 3.936 -70.653 109.746 -99.200 -91.000 PHE 63 1.000 -3.173 -68.904 108.599 -99.200 -91.000 TYR 69 0.840 -31.878 -78.884 113.061 -99.200 -91.000 HIS 80 0.900 -35.768 -81.135 108.338 -99.200 -91.000 TRP 85 1.040 -37.302 -70.706 107.491 -99.200 -91.000 TRP6 85 1.020 -36.258 -70.941 105.368 -99.200 -91.000 TRP 98 1.040 -5.155 -58.763 108.612 -99.200 -91.000 TRP6 98 1.020 -4.368 -58.481 110.831 -99.200 -91.000 TYR 108 0.840 -24.936 -63.598 106.784 -99.200 -91.000 PHE 115 1.000 -21.941 -74.515 99.197 -99.200 -91.000 TYR 119 0.840 -22.532 -69.137 98.563 -99.200 -91.000 TYR 120 0.840 -27.272 -61.048 93.461 -99.200 -91.000 TRP 121 1.040 -27.579 -68.661 91.775 -99.200 -91.000 TRP6 121 1.020 -28.685 -69.800 90.037 -99.200 -91.000 TYR 124 0.840 -36.614 -64.307 93.894 -99.200 -91.000 PHE 125 1.000 -34.408 -69.156 92.855 -99.200 -91.000 HIS 135 0.900 -39.895 -67.429 109.729 -99.200 -91.000 TRP 136 1.040 -43.803 -61.280 105.016 -99.200 -91.000 TRP6 136 1.020 -43.278 -61.089 102.711 -99.200 -91.000 PHE 146 1.000 -28.271 -60.434 99.087 -99.200 -91.000 HIS 148 0.900 -23.170 -52.749 104.479 -99.200 -91.000 TYR 153 0.840 -18.124 -55.164 99.919 -99.200 -91.000 HIS 155 0.900 -19.208 -56.476 92.885 -99.200 -91.000 TYR 163 0.840 -13.549 -67.347 99.444 -99.200 -91.000 TYR 164 0.840 -17.664 -66.901 97.076 -99.200 -91.000 PHE 172 1.000 -32.847 -64.761 90.532 -99.200 -91.000 PHE 173 1.000 -30.993 -55.077 95.837 -99.200 -91.000 HIS 183 0.900 -44.980 -57.935 105.256 -99.200 -91.000 TYR 192 0.840 -34.039 -51.572 100.211 -99.200 -91.000 TYR 200 0.840 -29.633 -50.950 83.751 -99.200 -91.000 TYR 202 0.840 -20.881 -55.564 89.063 -99.200 -91.000 TRP 203 1.040 -25.389 -56.968 86.994 -99.200 -91.000 TRP6 203 1.020 -24.502 -59.095 86.476 -99.200 -91.000 TYR 231 0.840 -23.853 -64.831 84.455 -99.200 -91.000 TRP 232 1.040 -14.980 -59.314 83.365 -99.200 -91.000 TRP6 232 1.020 -13.739 -60.173 81.547 -99.200 -91.000 TRP 243 1.040 -4.134 -72.425 94.979 -99.200 -91.000 TRP6 243 1.020 -4.117 -70.123 94.389 -99.200 -91.000 TYR 262 0.840 -5.655 -70.354 86.449 -99.200 -91.000 TRP 273 1.040 -26.526 -72.412 85.145 -99.200 -91.000 TRP6 273 1.020 -27.537 -73.960 83.663 -99.200 -91.000 PHE 275 1.000 -16.372 -74.889 86.890 -99.200 -91.000 TRP 279 1.040 -20.981 -72.282 81.647 -99.200 -91.000 TRP6 279 1.020 -22.396 -70.542 80.894 -99.200 -91.000 PHE 304 1.000 -38.179 -57.970 79.500 -99.200 -91.000 TYR 326 0.840 -34.221 -47.106 84.704 -99.200 -91.000 TYR 340 0.840 -28.465 -60.448 67.756 -99.200 -91.000 TRP 342 1.040 -36.402 -68.896 68.465 -99.200 -91.000 TRP6 342 1.020 -37.711 -70.270 69.881 -99.200 -91.000 TRP 348 1.040 -33.284 -75.609 71.700 -99.200 -91.000 TRP6 348 1.020 -33.685 -77.868 71.129 -99.200 -91.000 TYR 349 0.840 -36.833 -67.895 74.115 -99.200 -91.000 TYR 352 0.840 -24.832 -64.134 68.943 -99.200 -91.000 HIS 357 0.900 -18.887 -63.147 65.241 -99.200 -91.000 PHE 369 1.000 -33.187 -68.225 84.541 -99.200 -91.000 TYR 372 0.840 -38.443 -66.512 87.196 -99.200 -91.000 HIS 391 0.900 -35.153 -82.537 73.167 -99.200 -91.000 TRP 409 1.040 -24.587 -75.862 88.621 -99.200 -91.000 TRP6 409 1.020 -26.687 -74.903 89.126 -99.200 -91.000 TRP 415 1.040 -27.980 -78.052 90.176 -99.200 -91.000 TRP6 415 1.020 -26.796 -77.825 92.208 -99.200 -91.000 TRP 420 1.040 -40.135 -70.454 92.138 -99.200 -91.000 TRP6 420 1.020 -42.269 -71.341 92.681 -99.200 -91.000 TYR 429 0.840 -45.097 -66.798 78.294 -99.200 -91.000 TRP 440 1.040 -48.174 -82.776 91.554 -99.200 -91.000 TRP6 440 1.020 -48.893 -83.914 93.503 -99.200 -91.000 HIS 441 0.900 -42.601 -85.905 86.889 -99.200 -91.000 PHE 442 1.000 -36.486 -80.265 93.062 -99.200 -91.000 HIS 448 0.900 -37.301 -92.279 97.596 -99.200 -91.000 TYR 450 0.840 -38.204 -84.676 106.139 -99.200 -91.000 TYR 460 0.840 -33.274 -83.133 96.279 -99.200 -91.000 TYR 466 0.840 -19.408 -78.886 96.487 -99.200 -91.000 PHE 472 1.000 -27.550 -76.034 99.709 -99.200 -91.000 TRP 474 1.040 -30.457 -73.959 95.761 -99.200 -91.000 TRP6 474 1.020 -29.049 -72.850 94.214 -99.200 -91.000