============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 90 rings ring int. center anis. iso. PHE 11 1.000 30.908 69.839 -24.470 -99.200 -91.000 PHE 20 1.000 26.781 79.494 -37.457 -99.200 -91.000 HIS 32 0.900 25.315 64.595 -36.875 -99.200 -91.000 PHE 34 1.000 28.203 69.265 -29.058 -99.200 -91.000 TYR 54 0.840 28.199 74.803 -35.859 -99.200 -91.000 PHE 58 1.000 33.742 63.388 -44.724 -99.200 -91.000 TYR 69 0.840 32.299 79.953 -18.545 -99.200 -91.000 TRP 77 1.040 29.025 71.681 -17.243 -99.200 -91.000 TRP6 77 1.020 31.349 71.478 -17.453 -99.200 -91.000 TYR 107 0.840 48.965 80.698 -23.927 -99.200 -91.000 TYR 113 0.840 42.955 71.813 -42.880 -99.200 -91.000 TYR 119 0.840 43.334 62.278 -42.532 -99.200 -91.000 TRP 120 1.040 45.827 66.044 -41.169 -99.200 -91.000 TRP6 120 1.020 48.055 66.659 -40.718 -99.200 -91.000 HIS 123 0.900 44.430 68.831 -47.700 -99.200 -91.000 TRP 129 1.040 47.727 73.859 -42.310 -99.200 -91.000 TRP6 129 1.020 49.819 74.929 -42.337 -99.200 -91.000 TRP 153 1.040 37.001 81.808 -25.504 -99.200 -91.000 TRP6 153 1.020 38.755 80.321 -25.369 -99.200 -91.000 PHE 162 1.000 56.512 82.619 -35.067 -99.200 -91.000 PHE 163 1.000 55.168 73.751 -41.360 -99.200 -91.000 HIS 171 0.900 62.149 70.769 -49.941 -99.200 -91.000 PHE 175 1.000 52.688 73.670 -37.258 -99.200 -91.000 TYR 192 0.840 49.972 74.045 -28.161 -99.200 -91.000 PHE 204 1.000 57.782 65.026 -40.004 -99.200 -91.000 PHE 208 1.000 54.631 75.431 -33.201 -99.200 -91.000 TYR 209 0.840 61.305 75.065 -28.170 -99.200 -91.000 TRP 217 1.040 54.333 79.743 -30.770 -99.200 -91.000 TRP6 217 1.020 53.750 78.122 -29.184 -99.200 -91.000 PHE 219 1.000 57.730 73.246 -36.120 -99.200 -91.000 PHE 226 1.000 59.680 59.894 -42.278 -99.200 -91.000 TRP 236 1.040 58.708 60.143 -15.035 -99.200 -91.000 TRP6 236 1.020 56.898 59.956 -13.571 -99.200 -91.000 TYR 248 0.840 45.204 50.500 -40.473 -99.200 -91.000 TYR 254 0.840 59.620 58.029 -30.752 -99.200 -91.000 TRP 263 1.040 62.050 63.833 -31.007 -99.200 -91.000 TRP6 263 1.020 59.729 63.466 -30.914 -99.200 -91.000 TRP 274 1.040 49.098 51.109 -22.957 -99.200 -91.000 TRP6 274 1.020 50.580 52.763 -22.109 -99.200 -91.000 PHE 289 1.000 51.841 59.631 -21.296 -99.200 -91.000 PHE 302 1.000 47.844 55.469 -23.008 -99.200 -91.000 HIS 304 0.900 44.362 53.297 -27.754 -99.200 -91.000 PHE 308 1.000 37.551 43.582 -26.450 -99.200 -91.000 TRP 312 1.040 39.287 55.206 -38.399 -99.200 -91.000 TRP6 312 1.020 39.099 54.110 -40.462 -99.200 -91.000 TRP 320 1.040 45.782 51.215 -20.009 -99.200 -91.000 TRP6 320 1.020 46.368 48.969 -19.751 -99.200 -91.000 TYR 328 0.840 45.745 48.184 -11.236 -99.200 -91.000 TYR 342 0.840 40.060 61.219 -31.099 -99.200 -91.000 TYR 347 0.840 44.110 63.798 -8.332 -99.200 -91.000 TYR 353 0.840 35.848 65.879 -11.470 -99.200 -91.000 HIS 356 0.900 33.551 58.238 -22.217 -99.200 -91.000 TYR 364 0.840 31.599 60.256 -33.488 -99.200 -91.000 PHE 368 1.000 32.194 66.464 -15.720 -99.200 -91.000 TRP 385 1.040 52.233 49.940 -7.631 -99.200 -91.000 TRP6 385 1.020 52.009 51.435 -9.372 -99.200 -91.000 TRP 388 1.040 53.946 44.761 -1.295 -99.200 -91.000 TRP6 388 1.020 54.379 43.515 0.654 -99.200 -91.000 HIS 391 0.900 58.929 43.842 2.960 -99.200 -91.000 PHE 413 1.000 58.860 40.566 -3.728 -99.200 -91.000 HIS 416 0.900 52.865 33.448 2.376 -99.200 -91.000 TRP 423 1.040 54.179 33.020 -6.848 -99.200 -91.000 TRP6 423 1.020 56.155 31.944 -7.526 -99.200 -91.000 TYR 427 0.840 56.230 46.234 -6.275 -99.200 -91.000 PHE 446 1.000 56.138 26.049 -9.156 -99.200 -91.000 TRP 455 1.040 55.319 37.364 -13.905 -99.200 -91.000 TRP6 455 1.020 57.130 38.121 -12.665 -99.200 -91.000 TYR 466 0.840 55.855 42.081 -16.608 -99.200 -91.000 HIS 467 0.900 58.790 45.756 -26.635 -99.200 -91.000 PHE 468 1.000 60.353 45.396 -18.250 -99.200 -91.000 HIS 471 0.900 64.187 46.846 -26.713 -99.200 -91.000 PHE 473 1.000 65.675 39.231 -18.833 -99.200 -91.000 HIS 482 0.900 62.305 20.517 -2.670 -99.200 -91.000 TYR 509 0.840 67.039 20.779 -11.724 -99.200 -91.000 HIS 513 0.900 73.773 16.061 -7.326 -99.200 -91.000 TRP 515 1.040 74.515 25.411 -10.668 -99.200 -91.000 TRP6 515 1.020 72.338 25.338 -9.853 -99.200 -91.000 TYR 519 0.840 75.418 31.583 -20.936 -99.200 -91.000 TRP 530 1.040 72.614 20.658 -9.265 -99.200 -91.000 TRP6 530 1.020 71.149 19.017 -8.367 -99.200 -91.000 TYR 536 0.840 72.748 25.763 -4.794 -99.200 -91.000 HIS 537 0.900 70.343 35.919 -5.145 -99.200 -91.000 TYR 550 0.840 76.019 37.741 -12.288 -99.200 -91.000 HIS 574 0.900 56.477 31.247 -21.876 -99.200 -91.000 PHE 575 1.000 60.742 37.237 -17.855 -99.200 -91.000 TYR 576 0.840 62.012 28.600 -18.667 -99.200 -91.000 TYR 580 0.840 60.659 23.670 -20.229 -99.200 -91.000 TYR 599 0.840 65.354 44.669 -9.293 -99.200 -91.000 PHE 612 1.000 75.007 35.075 -1.669 -99.200 -91.000 HIS 623 0.900 57.194 42.108 7.007 -99.200 -91.000