============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 79 rings ring int. center anis. iso. TRP 14 1.040 27.719 33.537 -23.936 -99.200 -91.000 TRP6 14 1.020 29.481 35.042 -24.437 -99.200 -91.000 TRP 17 1.040 25.823 43.386 -18.710 -99.200 -91.000 TRP6 17 1.020 27.531 45.015 -18.523 -99.200 -91.000 PHE 20 1.000 33.221 36.199 -19.226 -99.200 -91.000 TYR 26 0.840 40.910 36.947 -30.917 -99.200 -91.000 PHE 36 1.000 27.090 29.433 -29.278 -99.200 -91.000 TYR 46 0.840 20.843 28.243 -27.491 -99.200 -91.000 TYR 48 0.840 22.354 36.462 -34.368 -99.200 -91.000 TRP 55 1.040 32.509 46.957 -28.502 -99.200 -91.000 TRP6 55 1.020 33.244 48.166 -30.394 -99.200 -91.000 TRP 56 1.040 34.713 52.810 -29.229 -99.200 -91.000 TRP6 56 1.020 32.651 53.914 -29.617 -99.200 -91.000 TRP 73 1.040 38.823 44.330 -28.353 -99.200 -91.000 TRP6 73 1.020 37.356 42.472 -28.292 -99.200 -91.000 TYR 83 0.840 38.194 31.625 -33.001 -99.200 -91.000 HIS 85 0.900 31.275 36.250 -39.624 -99.200 -91.000 TYR 94 0.840 26.598 47.923 -25.461 -99.200 -91.000 TYR 104 0.840 30.973 59.919 -19.511 -99.200 -91.000 TYR 105 0.840 26.124 59.208 -19.605 -99.200 -91.000 TYR 106 0.840 24.159 54.172 -15.329 -99.200 -91.000 HIS 121 0.900 30.783 60.178 -35.263 -99.200 -91.000 TYR 122 0.840 22.238 57.645 -34.245 -99.200 -91.000 PHE 129 1.000 29.076 49.328 -34.728 -99.200 -91.000 TRP 132 1.040 35.608 46.776 -37.949 -99.200 -91.000 TRP6 132 1.020 34.955 48.007 -36.037 -99.200 -91.000 PHE 134 1.000 31.254 42.995 -34.689 -99.200 -91.000 PHE 136 1.000 21.977 40.970 -31.850 -99.200 -91.000 TRP 141 1.040 17.121 55.566 -23.611 -99.200 -91.000 TRP6 141 1.020 16.976 56.727 -25.672 -99.200 -91.000 TYR 155 0.840 16.688 52.963 -29.396 -99.200 -91.000 TRP 180 1.040 18.091 50.516 -20.460 -99.200 -91.000 TRP6 180 1.020 18.684 52.727 -19.863 -99.200 -91.000 TYR 182 0.840 14.109 54.094 -18.252 -99.200 -91.000 TRP 186 1.040 4.550 48.737 -24.128 -99.200 -91.000 TRP6 186 1.020 6.228 48.610 -22.459 -99.200 -91.000 TRP 188 1.040 8.400 53.745 -29.019 -99.200 -91.000 TRP6 188 1.020 10.676 53.100 -29.133 -99.200 -91.000 TRP 196 1.040 9.904 45.817 -28.020 -99.200 -91.000 TRP6 196 1.020 9.161 44.909 -30.075 -99.200 -91.000 TYR 204 0.840 21.036 46.327 -12.834 -99.200 -91.000 TYR 205 0.840 30.680 41.830 -12.943 -99.200 -91.000 PHE 218 1.000 6.432 35.358 -18.145 -99.200 -91.000 HIS 223 0.900 4.235 45.344 -22.744 -99.200 -91.000 HIS 228 0.900 2.590 42.532 -34.500 -99.200 -91.000 TYR 231 0.840 8.253 43.831 -36.991 -99.200 -91.000 TYR 232 0.840 9.882 37.218 -32.084 -99.200 -91.000 PHE 245 1.000 17.781 31.457 -11.396 -99.200 -91.000 HIS 253 0.900 15.876 32.712 -17.325 -99.200 -91.000 TRP 257 1.040 13.890 34.836 -21.348 -99.200 -91.000 TRP6 257 1.020 13.118 35.514 -19.212 -99.200 -91.000 TYR 311 0.840 1.824 33.249 -17.440 -99.200 -91.000 HIS 333 0.900 -0.972 24.974 -3.154 -99.200 -91.000 TRP 339 1.040 -9.017 20.849 -24.346 -99.200 -91.000 TRP6 339 1.020 -7.001 20.659 -23.111 -99.200 -91.000 TRP 355 1.040 11.325 21.280 -19.148 -99.200 -91.000 TRP6 355 1.020 13.598 21.546 -19.753 -99.200 -91.000 TYR 367 0.840 -2.060 17.589 -17.875 -99.200 -91.000 TYR 392 0.840 -15.265 39.609 -39.306 -99.200 -91.000 TYR 400 0.840 -9.965 42.959 -43.610 -99.200 -91.000 TYR 417 0.840 0.822 37.804 -46.664 -99.200 -91.000 PHE 441 1.000 0.927 41.896 -44.156 -99.200 -91.000 TYR 501 0.840 -0.885 59.438 -22.466 -99.200 -91.000 TRP 514 1.040 -7.527 58.424 -24.765 -99.200 -91.000 TRP6 514 1.020 -6.118 60.169 -24.016 -99.200 -91.000 TRP 524 1.040 -9.877 48.544 -16.730 -99.200 -91.000 TRP6 524 1.020 -8.026 49.042 -15.340 -99.200 -91.000 TYR 526 0.840 -15.229 42.198 -9.922 -99.200 -91.000 TYR 535 0.840 -1.230 47.193 -19.124 -99.200 -91.000 TYR 543 0.840 0.249 56.397 -4.015 -99.200 -91.000 TRP 556 1.040 1.891 49.177 -6.164 -99.200 -91.000 TRP6 556 1.020 2.865 51.336 -6.146 -99.200 -91.000 TRP 566 1.040 -11.097 48.140 -7.225 -99.200 -91.000 TRP6 566 1.020 -11.213 50.486 -6.930 -99.200 -91.000 TYR 586 0.840 -10.565 66.334 -8.948 -99.200 -91.000 TRP 599 1.040 -15.922 63.357 -3.917 -99.200 -91.000 TRP6 599 1.020 -14.004 64.745 -3.968 -99.200 -91.000 TRP 609 1.040 -17.579 54.258 -12.924 -99.200 -91.000 TRP6 609 1.020 -16.002 55.365 -14.294 -99.200 -91.000