============================================================================= 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. HIS 25 0.900 25.162 19.917 0.140 -99.200 -91.000 TRP 40 1.040 14.040 18.001 -15.761 -99.200 -91.000 TRP6 40 1.020 12.350 19.112 -14.525 -99.200 -91.000 PHE 43 1.000 14.865 11.979 -24.558 -99.200 -91.000 HIS 46 0.900 7.965 19.586 -17.430 -99.200 -91.000 TRP 53 1.040 -1.335 15.441 -17.165 -99.200 -91.000 TRP6 53 1.020 0.428 15.563 -18.740 -99.200 -91.000 PHE 59 1.000 14.521 14.965 -11.774 -99.200 -91.000 HIS 65 0.900 24.111 15.385 -2.362 -99.200 -91.000 TYR 71 0.840 14.832 24.005 -4.361 -99.200 -91.000 HIS 75 0.900 13.087 31.124 -12.110 -99.200 -91.000 TYR 79 0.840 7.106 22.657 -12.942 -99.200 -91.000 PHE 89 1.000 19.862 26.470 -1.598 -99.200 -91.000 HIS 93 0.900 8.344 29.958 8.372 -99.200 -91.000 HIS 99 0.900 19.534 18.005 2.001 -99.200 -91.000 TYR 104 0.840 5.743 26.998 1.203 -99.200 -91.000 PHE 136 1.000 -8.281 2.874 -12.682 -99.200 -91.000 HIS 141 0.900 -10.920 4.476 -24.891 -99.200 -91.000 HIS 146 0.900 2.584 8.195 -15.193 -99.200 -91.000 TYR 147 0.840 9.339 6.208 -20.494 -99.200 -91.000 TYR 149 0.840 12.511 10.101 -17.741 -99.200 -91.000 PHE 151 1.000 19.101 13.794 -13.185 -99.200 -91.000 HIS 163 0.900 20.948 -6.162 -2.611 -99.200 -91.000 PHE 180 1.000 18.917 10.147 -16.881 -99.200 -91.000 TYR 181 0.840 26.961 5.743 -10.299 -99.200 -91.000 HIS 191 0.900 40.322 11.723 -5.989 -99.200 -91.000 TRP 195 1.040 34.817 5.972 0.299 -99.200 -91.000 TRP6 195 1.020 36.705 7.396 0.483 -99.200 -91.000 PHE 196 1.000 30.467 2.786 -4.712 -99.200 -91.000 PHE 204 1.000 22.067 -0.536 -10.044 -99.200 -91.000 TYR 207 0.840 20.855 -5.184 -7.814 -99.200 -91.000 TRP 209 1.040 17.864 -2.408 -12.376 -99.200 -91.000 TRP6 209 1.020 17.447 -0.093 -12.092 -99.200 -91.000 HIS 210 0.900 19.822 -2.006 -22.042 -99.200 -91.000 HIS 218 0.900 30.265 17.171 -17.433 -99.200 -91.000 PHE 248 1.000 31.827 20.940 -17.470 -99.200 -91.000 HIS 257 0.900 37.930 17.070 -0.306 -99.200 -91.000 HIS 260 0.900 28.889 16.678 -0.903 -99.200 -91.000 TRP 278 1.040 25.793 32.658 -16.630 -99.200 -91.000 TRP6 278 1.020 24.008 31.789 -17.926 -99.200 -91.000 TYR 280 0.840 23.084 36.519 -19.919 -99.200 -91.000 PHE 283 1.000 20.403 34.894 -6.936 -99.200 -91.000 TYR 290 0.840 13.689 33.361 -17.316 -99.200 -91.000 TRP 293 1.040 16.823 26.382 -19.609 -99.200 -91.000 TRP6 293 1.020 16.704 24.131 -18.904 -99.200 -91.000 TRP 306 1.040 -3.895 11.768 -19.801 -99.200 -91.000 TRP6 306 1.020 -5.296 12.331 -17.969 -99.200 -91.000 PHE 310 1.000 -10.279 10.691 -17.007 -99.200 -91.000 TYR 313 0.840 -10.660 4.980 -19.006 -99.200 -91.000 TYR 317 0.840 -13.779 0.950 -21.287 -99.200 -91.000 PHE 324 1.000 -6.709 7.808 -13.709 -99.200 -91.000 PHE 336 1.000 -13.679 2.472 4.489 -99.200 -91.000 PHE 343 1.000 -15.064 -5.682 10.097 -99.200 -91.000 PHE 367 1.000 -11.693 -1.350 6.822 -99.200 -91.000 PHE 374 1.000 -6.910 -1.892 1.669 -99.200 -91.000 TRP 389 1.040 -7.822 -8.511 0.298 -99.200 -91.000 TRP6 389 1.020 -9.898 -8.318 -0.837 -99.200 -91.000 TYR 403 0.840 0.420 -9.379 -0.605 -99.200 -91.000 HIS 405 0.900 4.084 -12.695 -2.508 -99.200 -91.000 TYR 406 0.840 6.519 -4.017 -0.586 -99.200 -91.000 PHE 411 1.000 15.942 2.606 4.810 -99.200 -91.000 HIS 423 0.900 1.695 7.256 -9.888 -99.200 -91.000 PHE 426 1.000 -1.992 1.947 -7.290 -99.200 -91.000 TYR 429 0.840 -2.374 -4.137 3.006 -99.200 -91.000 PHE 433 1.000 7.739 -11.732 12.500 -99.200 -91.000 PHE 436 1.000 13.230 -8.410 12.556 -99.200 -91.000 TYR 439 0.840 17.048 -5.221 9.901 -99.200 -91.000 TYR 458 0.840 5.468 -1.360 11.396 -99.200 -91.000 HIS 460 0.900 4.222 -12.364 14.906 -99.200 -91.000 HIS 472 0.900 13.141 -12.739 15.645 -99.200 -91.000 TRP 490 1.040 -4.447 4.368 16.019 -99.200 -91.000 TRP6 490 1.020 -6.471 4.802 17.176 -99.200 -91.000 TRP 502 1.040 -6.315 -2.748 9.496 -99.200 -91.000 TRP6 502 1.020 -5.478 -2.100 7.366 -99.200 -91.000 TYR 504 0.840 -6.829 7.966 13.661 -99.200 -91.000 TYR 540 0.840 -11.989 3.188 25.111 -99.200 -91.000 PHE 553 1.000 -5.219 -0.945 37.935 -99.200 -91.000 TYR 567 0.840 -12.825 -1.908 37.430 -99.200 -91.000 PHE 588 1.000 -5.975 11.025 26.563 -99.200 -91.000 TYR 595 0.840 -12.175 12.098 25.592 -99.200 -91.000 TYR 617 0.840 5.001 6.844 25.776 -99.200 -91.000 TRP 618 1.040 3.528 3.373 29.315 -99.200 -91.000 TRP6 618 1.020 1.432 4.131 28.518 -99.200 -91.000 TYR 619 0.840 8.846 7.582 35.036 -99.200 -91.000 TYR 621 0.840 -0.177 9.668 28.167 -99.200 -91.000 PHE 634 1.000 18.245 -5.274 25.059 -99.200 -91.000 PHE 644 1.000 2.580 -11.658 27.998 -99.200 -91.000 PHE 647 1.000 11.003 -10.380 31.102 -99.200 -91.000 PHE 649 1.000 4.292 -7.019 31.606 -99.200 -91.000 HIS 663 0.900 1.567 1.077 53.341 -99.200 -91.000 HIS 664 0.900 5.359 6.728 48.529 -99.200 -91.000 HIS 665 0.900 -0.395 8.344 45.617 -99.200 -91.000 HIS 666 0.900 -4.201 4.880 51.080 -99.200 -91.000