============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 87 rings ring int. center anis. iso. TRP 15 1.040 -3.528 5.766 -53.322 -99.200 -91.000 TRP6 15 1.020 -5.306 7.225 -53.866 -99.200 -91.000 TYR 20 0.840 -8.447 -2.917 -63.492 -99.200 -91.000 PHE 25 1.000 -16.807 -0.680 -63.344 -99.200 -91.000 PHE 45 1.000 3.514 -13.217 -60.571 -99.200 -91.000 HIS 50 0.900 -1.988 -9.009 -69.730 -99.200 -91.000 PHE 51 1.000 -3.079 -1.685 -62.186 -99.200 -91.000 PHE 52 1.000 2.196 -0.505 -63.987 -99.200 -91.000 TYR 54 0.840 -8.898 -2.131 -67.817 -99.200 -91.000 TRP 62 1.040 4.968 3.294 -65.202 -99.200 -91.000 TRP6 62 1.020 5.959 1.550 -63.953 -99.200 -91.000 TYR 70 0.840 13.570 -2.430 -68.400 -99.200 -91.000 PHE 76 1.000 14.446 -18.851 -56.539 -99.200 -91.000 TRP 79 1.040 17.457 -20.793 -52.370 -99.200 -91.000 TRP6 79 1.020 15.500 -20.751 -51.068 -99.200 -91.000 TYR 85 0.840 24.911 -18.422 -60.476 -99.200 -91.000 PHE 86 1.000 17.290 -22.724 -59.478 -99.200 -91.000 TYR 87 0.840 20.195 -16.130 -63.513 -99.200 -91.000 HIS 88 0.900 10.422 -19.061 -61.605 -99.200 -91.000 PHE 90 1.000 9.134 -12.473 -65.032 -99.200 -91.000 PHE 99 1.000 8.516 -36.799 -75.188 -99.200 -91.000 TRP 104 1.040 13.647 -33.282 -76.305 -99.200 -91.000 TRP6 104 1.020 14.201 -35.332 -77.327 -99.200 -91.000 TRP 105 1.040 19.831 -30.100 -68.889 -99.200 -91.000 TRP6 105 1.020 19.742 -30.697 -66.607 -99.200 -91.000 PHE 114 1.000 15.674 -26.547 -66.457 -99.200 -91.000 TYR 119 0.840 14.144 -21.698 -68.734 -99.200 -91.000 HIS 122 0.900 22.196 -19.523 -66.483 -99.200 -91.000 PHE 139 1.000 14.830 -10.739 -74.920 -99.200 -91.000 PHE 152 1.000 6.616 -7.793 -72.258 -99.200 -91.000 TYR 154 0.840 10.282 -5.543 -69.971 -99.200 -91.000 TYR 156 0.840 7.679 -2.800 -65.658 -99.200 -91.000 HIS 157 0.900 14.158 -5.974 -60.163 -99.200 -91.000 PHE 158 1.000 6.749 -1.460 -59.097 -99.200 -91.000 TYR 166 0.840 2.592 7.663 -62.790 -99.200 -91.000 TYR 170 0.840 -4.908 6.464 -64.339 -99.200 -91.000 HIS 178 0.900 -5.778 11.270 -50.721 -99.200 -91.000 HIS 185 0.900 -18.745 2.070 -34.808 -99.200 -91.000 TRP 193 1.040 -24.955 -7.282 -45.958 -99.200 -91.000 TRP6 193 1.020 -25.048 -7.099 -48.320 -99.200 -91.000 HIS 198 0.900 -19.852 6.071 -38.022 -99.200 -91.000 HIS 202 0.900 -12.053 14.472 -43.717 -99.200 -91.000 PHE 210 1.000 -18.571 0.705 -46.931 -99.200 -91.000 PHE 216 1.000 0.995 -8.116 -42.966 -99.200 -91.000 PHE 229 1.000 -4.497 -14.465 -42.283 -99.200 -91.000 PHE 232 1.000 -1.521 -20.016 -46.490 -99.200 -91.000 TYR 257 0.840 20.406 -11.259 -61.853 -99.200 -91.000 TRP 267 1.040 13.388 -16.177 -48.550 -99.200 -91.000 TRP6 267 1.020 13.132 -14.440 -50.128 -99.200 -91.000 TRP 269 1.040 14.206 -7.899 -50.537 -99.200 -91.000 TRP6 269 1.020 12.814 -8.067 -48.644 -99.200 -91.000 PHE 274 1.000 19.049 4.891 -63.090 -99.200 -91.000 TYR 281 0.840 18.388 -13.631 -42.716 -99.200 -91.000 TYR 283 0.840 14.062 -12.851 -38.837 -99.200 -91.000 PHE 287 1.000 14.207 -23.220 -36.838 -99.200 -91.000 HIS 312 0.900 14.904 -5.575 -37.168 -99.200 -91.000 TRP 324 1.040 -17.921 -9.499 -51.997 -99.200 -91.000 TRP6 324 1.020 -17.868 -9.021 -54.312 -99.200 -91.000 PHE 337 1.000 3.304 -10.765 -46.894 -99.200 -91.000 PHE 347 1.000 -0.945 -13.616 -59.463 -99.200 -91.000 PHE 348 1.000 -0.840 -13.886 -53.628 -99.200 -91.000 HIS 351 0.900 -6.767 -13.511 -60.616 -99.200 -91.000 HIS 359 0.900 -15.963 -12.922 -60.194 -99.200 -91.000 PHE 360 1.000 -18.465 -2.647 -59.138 -99.200 -91.000 TRP 365 1.040 -25.538 -5.967 -53.023 -99.200 -91.000 TRP6 365 1.020 -23.250 -5.491 -52.685 -99.200 -91.000 TYR 373 0.840 -13.380 -11.428 -55.613 -99.200 -91.000 HIS 379 0.900 -9.587 -23.193 -56.290 -99.200 -91.000 PHE 387 1.000 6.361 -21.996 -57.757 -99.200 -91.000 HIS 391 0.900 9.932 -21.945 -54.530 -99.200 -91.000 TYR 392 0.840 11.194 -22.142 -47.490 -99.200 -91.000 TYR 402 0.840 14.625 -21.641 -42.093 -99.200 -91.000 TRP 403 1.040 18.600 -23.658 -44.641 -99.200 -91.000 TRP6 403 1.020 16.928 -23.328 -46.285 -99.200 -91.000 HIS 425 0.900 5.811 -38.804 -64.310 -99.200 -91.000 TYR 433 0.840 -3.819 -25.183 -56.403 -99.200 -91.000 TYR 435 0.840 -9.456 -25.595 -59.527 -99.200 -91.000 TYR 436 0.840 -4.110 -16.984 -63.079 -99.200 -91.000 HIS 437 0.900 -0.606 -22.161 -59.531 -99.200 -91.000 PHE 439 1.000 4.506 -18.346 -59.668 -99.200 -91.000 TYR 442 0.840 7.826 -20.685 -67.437 -99.200 -91.000 TRP 444 1.040 3.948 -25.299 -60.119 -99.200 -91.000 TRP6 444 1.020 3.305 -26.370 -58.137 -99.200 -91.000 HIS 464 0.900 11.969 -47.189 -77.345 -99.200 -91.000 PHE 474 1.000 19.052 -29.055 -74.811 -99.200 -91.000 TYR 492 0.840 23.475 3.209 -64.607 -99.200 -91.000 TYR 494 0.840 15.977 0.942 -72.607 -99.200 -91.000