============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 84 rings ring int. center anis. iso. HIS 14 0.900 -14.408 -62.393 -26.341 -99.200 -91.000 TRP 33 1.040 -17.332 -62.512 -17.642 -99.200 -91.000 TRP6 33 1.020 -18.275 -63.757 -15.863 -99.200 -91.000 PHE 34 1.000 -16.646 -54.136 -16.054 -99.200 -91.000 HIS 40 0.900 -22.900 -62.412 -8.771 -99.200 -91.000 PHE 41 1.000 -13.740 -57.417 -6.531 -99.200 -91.000 HIS 51 0.900 -15.744 -64.019 21.169 -99.200 -91.000 TYR 58 0.840 -17.523 -78.966 9.248 -99.200 -91.000 PHE 61 1.000 -19.528 -85.605 23.579 -99.200 -91.000 HIS 65 0.900 -16.297 -92.197 31.671 -99.200 -91.000 TYR 70 0.840 -26.392 -86.731 37.892 -99.200 -91.000 PHE 76 1.000 -24.210 -84.728 27.102 -99.200 -91.000 PHE 86 1.000 -17.646 -74.984 12.161 -99.200 -91.000 PHE 89 1.000 -11.121 -74.197 19.012 -99.200 -91.000 PHE 108 1.000 -13.053 -74.923 23.675 -99.200 -91.000 PHE 112 1.000 -21.182 -80.433 21.272 -99.200 -91.000 TYR 113 0.840 -23.595 -79.993 12.608 -99.200 -91.000 TRP 119 1.040 -25.834 -77.874 23.689 -99.200 -91.000 TRP6 119 1.020 -24.288 -79.307 24.777 -99.200 -91.000 PHE 129 1.000 -17.392 -61.558 29.273 -99.200 -91.000 PHE 130 1.000 -12.975 -58.950 30.917 -99.200 -91.000 PHE 137 1.000 -20.731 -58.495 25.220 -99.200 -91.000 HIS 142 0.900 -19.783 -49.193 22.197 -99.200 -91.000 TRP 159 1.040 -6.021 -51.270 32.156 -99.200 -91.000 TRP6 159 1.020 -6.108 -53.043 33.726 -99.200 -91.000 PHE 161 1.000 -16.907 -51.369 31.137 -99.200 -91.000 TRP 162 1.040 -11.651 -54.520 31.918 -99.200 -91.000 TRP6 162 1.020 -9.543 -55.275 31.154 -99.200 -91.000 HIS 170 0.900 -12.694 -65.508 39.270 -99.200 -91.000 TYR 185 0.840 -7.637 -70.168 17.910 -99.200 -91.000 HIS 187 0.900 -0.730 -76.801 22.496 -99.200 -91.000 HIS 189 0.900 -7.623 -76.674 30.300 -99.200 -91.000 PHE 191 1.000 -12.866 -73.410 31.689 -99.200 -91.000 HIS 194 0.900 -23.451 -67.357 30.637 -99.200 -91.000 PHE 196 1.000 -25.154 -72.716 29.435 -99.200 -91.000 PHE 198 1.000 -26.417 -81.856 31.993 -99.200 -91.000 TYR 206 0.840 -30.083 -83.529 39.150 -99.200 -91.000 TRP 207 1.040 -29.775 -74.727 39.547 -99.200 -91.000 TRP6 207 1.020 -31.019 -73.712 37.796 -99.200 -91.000 PHE 210 1.000 -23.020 -77.897 29.672 -99.200 -91.000 HIS 211 0.900 -15.670 -76.881 34.482 -99.200 -91.000 PHE 212 1.000 -16.761 -78.689 26.129 -99.200 -91.000 HIS 237 0.900 -2.788 -68.435 18.345 -99.200 -91.000 PHE 250 1.000 -7.254 -86.076 12.616 -99.200 -91.000 TRP 253 1.040 -10.155 -78.825 24.139 -99.200 -91.000 TRP6 253 1.020 -9.589 -78.616 21.858 -99.200 -91.000 TYR 270 0.840 -20.419 -71.387 45.800 -99.200 -91.000 PHE 273 1.000 -28.783 -69.672 39.786 -99.200 -91.000 TRP 279 1.040 -21.485 -73.256 40.549 -99.200 -91.000 TRP6 279 1.020 -22.742 -74.968 39.530 -99.200 -91.000 HIS 281 0.900 -12.859 -77.496 39.937 -99.200 -91.000 TYR 284 0.840 -21.915 -78.126 44.130 -99.200 -91.000 PHE 292 1.000 -14.285 -80.673 21.367 -99.200 -91.000 TYR 301 0.840 -12.365 -68.407 7.741 -99.200 -91.000 PHE 302 1.000 -18.710 -65.424 2.877 -99.200 -91.000 PHE 310 1.000 -20.322 -71.779 16.511 -99.200 -91.000 PHE 321 1.000 -32.308 -71.267 27.432 -99.200 -91.000 PHE 332 1.000 -32.549 -58.741 21.539 -99.200 -91.000 TYR 334 0.840 -24.331 -64.787 21.431 -99.200 -91.000 TYR 340 0.840 -26.692 -55.669 10.614 -99.200 -91.000 HIS 346 0.900 -29.130 -67.029 10.776 -99.200 -91.000 HIS 348 0.900 -33.575 -72.270 5.062 -99.200 -91.000 HIS 359 0.900 -42.857 -79.419 9.067 -99.200 -91.000 TYR 361 0.840 -45.282 -70.776 11.731 -99.200 -91.000 HIS 362 0.900 -39.285 -69.605 12.211 -99.200 -91.000 PHE 373 1.000 -41.239 -75.251 5.998 -99.200 -91.000 TYR 379 0.840 -54.587 -71.944 8.839 -99.200 -91.000 TRP 387 1.040 -47.089 -75.194 10.137 -99.200 -91.000 TRP6 387 1.020 -44.974 -75.653 9.158 -99.200 -91.000 PHE 393 1.000 -39.236 -84.038 22.763 -99.200 -91.000 HIS 406 0.900 -34.904 -52.177 35.441 -99.200 -91.000 TRP 407 1.040 -35.311 -57.475 42.163 -99.200 -91.000 TRP6 407 1.020 -35.867 -56.817 44.371 -99.200 -91.000 HIS 409 0.900 -24.026 -56.001 39.683 -99.200 -91.000 TYR 415 0.840 -18.193 -56.029 44.015 -99.200 -91.000 PHE 416 1.000 -12.797 -56.368 45.879 -99.200 -91.000 PHE 423 1.000 -1.303 -63.071 44.245 -99.200 -91.000 PHE 435 1.000 2.747 -59.794 41.718 -99.200 -91.000 HIS 453 0.900 -6.313 -53.959 38.334 -99.200 -91.000 HIS 456 0.900 -11.392 -52.347 42.616 -99.200 -91.000 TYR 458 0.840 -3.325 -54.485 50.623 -99.200 -91.000 TYR 464 0.840 -3.893 -59.602 41.831 -99.200 -91.000 PHE 474 1.000 0.756 -46.392 41.900 -99.200 -91.000 TYR 479 0.840 -0.831 -50.534 47.191 -99.200 -91.000