============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 93 rings ring int. center anis. iso. PHE 3 1.000 -12.791 69.676 31.233 -99.200 -91.000 PHE 7 1.000 -12.189 64.011 30.714 -99.200 -91.000 TYR 8 0.840 -5.205 64.438 26.170 -99.200 -91.000 TYR 15 0.840 4.786 44.318 29.619 -99.200 -91.000 PHE 43 1.000 -10.475 36.632 29.940 -99.200 -91.000 PHE 45 1.000 -13.024 35.894 18.990 -99.200 -91.000 PHE 52 1.000 -14.120 45.560 13.973 -99.200 -91.000 HIS 54 0.900 -21.789 46.003 20.232 -99.200 -91.000 HIS 63 0.900 -24.412 70.616 8.563 -99.200 -91.000 HIS 70 0.900 -9.706 70.676 20.922 -99.200 -91.000 PHE 73 1.000 -14.297 85.721 20.796 -99.200 -91.000 TYR 76 0.840 -10.345 91.969 18.087 -99.200 -91.000 TRP 79 1.040 -17.327 93.656 22.765 -99.200 -91.000 TRP6 79 1.020 -17.475 95.490 21.275 -99.200 -91.000 PHE 87 1.000 -18.830 84.976 24.073 -99.200 -91.000 PHE 98 1.000 -13.741 70.307 18.407 -99.200 -91.000 PHE 101 1.000 -14.233 75.231 9.907 -99.200 -91.000 HIS 118 0.900 -18.980 73.672 1.906 -99.200 -91.000 PHE 120 1.000 -17.009 79.294 10.329 -99.200 -91.000 PHE 124 1.000 -17.830 81.782 20.913 -99.200 -91.000 TYR 125 0.840 -15.563 73.629 25.092 -99.200 -91.000 PHE 131 1.000 -23.329 81.956 22.271 -99.200 -91.000 PHE 141 1.000 -30.997 75.594 5.346 -99.200 -91.000 PHE 142 1.000 -30.821 75.100 0.026 -99.200 -91.000 PHE 149 1.000 -32.895 70.340 8.118 -99.200 -91.000 HIS 154 0.900 -37.215 62.551 4.239 -99.200 -91.000 HIS 171 0.900 -31.168 64.050 -6.164 -99.200 -91.000 TRP 175 1.040 -31.778 70.880 -9.444 -99.200 -91.000 TRP6 175 1.020 -31.293 73.189 -9.707 -99.200 -91.000 PHE 177 1.000 -38.213 71.577 -0.592 -99.200 -91.000 PHE 178 1.000 -32.807 72.874 -4.556 -99.200 -91.000 HIS 186 0.900 -30.398 85.615 -0.939 -99.200 -91.000 TRP 190 1.040 -25.843 83.683 -1.147 -99.200 -91.000 TRP6 190 1.020 -23.992 84.701 -0.086 -99.200 -91.000 HIS 195 0.900 -19.907 82.673 -1.459 -99.200 -91.000 PHE 201 1.000 -14.230 72.355 5.746 -99.200 -91.000 HIS 203 0.900 -7.993 79.519 1.803 -99.200 -91.000 PHE 207 1.000 -21.966 84.793 6.110 -99.200 -91.000 HIS 210 0.900 -31.782 80.780 12.337 -99.200 -91.000 PHE 212 1.000 -28.997 83.379 16.991 -99.200 -91.000 PHE 226 1.000 -24.300 86.112 17.318 -99.200 -91.000 HIS 227 0.900 -22.179 89.161 9.128 -99.200 -91.000 TRP 228 1.040 -17.950 82.656 13.536 -99.200 -91.000 TRP6 228 1.020 -16.480 83.245 15.298 -99.200 -91.000 PHE 237 1.000 -11.055 73.510 -4.977 -99.200 -91.000 TRP 239 1.040 -19.380 70.470 -11.539 -99.200 -91.000 TRP6 239 1.020 -19.659 69.629 -9.337 -99.200 -91.000 PHE 252 1.000 -7.636 70.250 -1.659 -99.200 -91.000 PHE 258 1.000 -3.313 66.356 11.170 -99.200 -91.000 PHE 266 1.000 -1.259 77.816 15.323 -99.200 -91.000 TRP 269 1.040 -13.073 82.224 9.808 -99.200 -91.000 TRP6 269 1.020 -11.691 80.320 10.149 -99.200 -91.000 PHE 284 1.000 -32.793 97.637 8.108 -99.200 -91.000 PHE 286 1.000 -34.222 92.674 4.686 -99.200 -91.000 TYR 317 0.840 -12.897 62.724 12.635 -99.200 -91.000 PHE 318 1.000 -16.381 57.365 18.145 -99.200 -91.000 PHE 326 1.000 -20.381 72.146 17.422 -99.200 -91.000 HIS 330 0.900 -25.139 72.802 24.102 -99.200 -91.000 PHE 337 1.000 -33.029 80.514 22.100 -99.200 -91.000 PHE 348 1.000 -38.460 68.061 19.097 -99.200 -91.000 TYR 350 0.840 -29.259 71.797 15.793 -99.200 -91.000 HIS 358 0.900 -23.839 59.582 24.907 -99.200 -91.000 PHE 363 1.000 -27.506 64.785 24.928 -99.200 -91.000 HIS 376 0.900 -22.714 72.887 41.744 -99.200 -91.000 PHE 387 1.000 -20.342 64.483 35.969 -99.200 -91.000 TYR 395 0.840 -37.063 67.209 47.548 -99.200 -91.000 PHE 416 1.000 -31.881 82.317 28.567 -99.200 -91.000 PHE 417 1.000 -32.036 88.655 31.555 -99.200 -91.000 PHE 436 1.000 -40.978 84.821 7.393 -99.200 -91.000 TRP 440 1.040 -39.189 84.668 -7.212 -99.200 -91.000 TRP6 440 1.020 -41.262 84.787 -6.077 -99.200 -91.000 PHE 446 1.000 -24.971 85.429 -4.581 -99.200 -91.000 TRP 447 1.040 -27.973 87.651 -12.359 -99.200 -91.000 TRP6 447 1.020 -26.925 85.701 -13.187 -99.200 -91.000 PHE 457 1.000 -16.529 80.489 -12.738 -99.200 -91.000 PHE 464 1.000 -22.739 68.373 -13.491 -99.200 -91.000 PHE 508 1.000 -41.242 89.696 -6.958 -99.200 -91.000 TYR 509 0.840 -36.943 90.554 -14.494 -99.200 -91.000 HIS 510 0.900 -32.927 94.276 -7.272 -99.200 -91.000 HIS 516 0.900 -15.523 94.137 -2.531 -99.200 -91.000 PHE 520 1.000 -14.496 81.932 -8.248 -99.200 -91.000 TYR 576 0.840 6.308 64.152 -12.930 -99.200 -91.000 PHE 584 1.000 1.160 69.701 -6.874 -99.200 -91.000 PHE 597 1.000 6.111 68.761 -18.173 -99.200 -91.000 PHE 602 1.000 -2.330 63.841 -22.652 -99.200 -91.000 TYR 616 0.840 5.832 59.585 -16.020 -99.200 -91.000 PHE 629 1.000 -3.827 78.181 -19.818 -99.200 -91.000 PHE 631 1.000 -8.969 71.347 -13.408 -99.200 -91.000 TYR 658 0.840 2.695 85.060 -13.101 -99.200 -91.000 PHE 667 1.000 9.150 81.532 -11.522 -99.200 -91.000 PHE 678 1.000 -7.419 79.856 -5.360 -99.200 -91.000 PHE 680 1.000 -3.853 84.514 -12.811 -99.200 -91.000 PHE 684 1.000 -12.248 79.189 -15.749 -99.200 -91.000