============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 95 rings ring int. center anis. iso. PHE 12 1.000 14.587 86.722 33.756 -99.200 -91.000 TRP 17 1.040 8.814 98.804 28.643 -99.200 -91.000 TRP6 17 1.020 10.161 100.724 28.537 -99.200 -91.000 TRP 37 1.040 14.035 93.994 25.054 -99.200 -91.000 TRP6 37 1.020 14.443 91.662 25.175 -99.200 -91.000 PHE 38 1.000 22.022 97.480 24.656 -99.200 -91.000 PHE 45 1.000 23.918 88.965 18.447 -99.200 -91.000 HIS 56 0.900 31.762 63.050 11.769 -99.200 -91.000 TYR 63 0.840 13.317 64.555 16.120 -99.200 -91.000 PHE 66 1.000 14.948 48.877 13.215 -99.200 -91.000 TYR 75 0.840 22.361 35.082 15.245 -99.200 -91.000 PHE 81 1.000 17.989 45.105 16.705 -99.200 -91.000 PHE 91 1.000 18.233 64.114 15.608 -99.200 -91.000 PHE 92 1.000 18.969 57.113 11.423 -99.200 -91.000 PHE 94 1.000 21.677 61.078 7.407 -99.200 -91.000 PHE 113 1.000 23.477 56.358 7.712 -99.200 -91.000 TYR 117 0.840 18.251 53.157 15.668 -99.200 -91.000 TYR 118 0.840 14.715 59.524 20.739 -99.200 -91.000 TRP 124 1.040 22.012 50.802 19.814 -99.200 -91.000 TRP6 124 1.020 21.209 49.666 17.892 -99.200 -91.000 PHE 134 1.000 37.842 57.355 10.779 -99.200 -91.000 PHE 135 1.000 40.398 58.341 6.349 -99.200 -91.000 PHE 142 1.000 38.868 61.144 15.533 -99.200 -91.000 PHE 145 1.000 42.034 61.073 9.481 -99.200 -91.000 HIS 147 0.900 45.716 68.127 16.176 -99.200 -91.000 HIS 160 0.900 46.108 69.255 -0.994 -99.200 -91.000 TRP 164 1.040 48.080 62.980 0.075 -99.200 -91.000 TRP6 164 1.020 47.123 60.834 -0.313 -99.200 -91.000 PHE 166 1.000 47.725 59.977 10.582 -99.200 -91.000 TRP 167 1.040 45.360 59.426 5.114 -99.200 -91.000 TRP6 167 1.020 44.146 60.666 3.505 -99.200 -91.000 TYR 175 0.840 38.497 48.254 2.636 -99.200 -91.000 TRP 179 1.040 33.773 54.053 1.440 -99.200 -91.000 TRP6 179 1.020 32.714 51.941 1.090 -99.200 -91.000 PHE 190 1.000 23.863 64.899 4.641 -99.200 -91.000 HIS 192 0.900 19.907 60.044 -3.692 -99.200 -91.000 PHE 196 1.000 28.609 50.599 5.164 -99.200 -91.000 HIS 199 0.900 34.454 51.161 15.691 -99.200 -91.000 PHE 201 1.000 29.350 48.796 17.635 -99.200 -91.000 PHE 211 1.000 25.259 34.302 19.050 -99.200 -91.000 TRP 212 1.040 33.057 38.300 18.530 -99.200 -91.000 TRP6 212 1.020 33.218 39.693 20.438 -99.200 -91.000 PHE 215 1.000 24.680 46.725 14.905 -99.200 -91.000 HIS 216 0.900 27.397 45.428 6.557 -99.200 -91.000 PHE 217 1.000 21.701 51.125 10.019 -99.200 -91.000 HIS 218 0.900 23.400 47.185 1.970 -99.200 -91.000 HIS 225 0.900 29.171 58.921 -8.938 -99.200 -91.000 HIS 237 0.900 26.340 80.437 -8.143 -99.200 -91.000 PHE 247 1.000 12.821 71.855 6.261 -99.200 -91.000 TYR 255 0.840 7.602 61.031 5.072 -99.200 -91.000 TRP 258 1.040 19.945 54.893 4.607 -99.200 -91.000 TRP6 258 1.020 18.689 56.885 4.977 -99.200 -91.000 TYR 273 0.840 37.110 36.349 8.860 -99.200 -91.000 PHE 275 1.000 40.641 39.284 5.310 -99.200 -91.000 HIS 276 0.900 42.832 42.542 14.899 -99.200 -91.000 PHE 278 1.000 37.205 41.077 17.971 -99.200 -91.000 TRP 284 1.040 33.903 40.642 10.781 -99.200 -91.000 TRP6 284 1.020 31.958 40.216 12.042 -99.200 -91.000 TYR 285 0.840 37.243 39.940 1.966 -99.200 -91.000 TYR 289 0.840 32.045 35.232 9.589 -99.200 -91.000 TYR 306 0.840 20.848 72.857 12.254 -99.200 -91.000 PHE 307 1.000 22.074 76.153 19.703 -99.200 -91.000 PHE 315 1.000 23.377 61.357 17.284 -99.200 -91.000 TYR 326 0.840 30.230 49.174 25.405 -99.200 -91.000 PHE 337 1.000 38.106 60.146 27.854 -99.200 -91.000 TYR 339 0.840 32.054 59.625 19.591 -99.200 -91.000 HIS 343 0.900 28.278 63.284 23.657 -99.200 -91.000 TYR 345 0.840 34.794 72.411 25.802 -99.200 -91.000 TYR 351 0.840 25.507 64.736 27.178 -99.200 -91.000 PHE 363 1.000 15.106 60.447 32.986 -99.200 -91.000 HIS 364 0.900 13.270 56.686 38.274 -99.200 -91.000 TYR 371 0.840 28.168 75.301 34.975 -99.200 -91.000 TYR 376 0.840 15.935 63.036 37.015 -99.200 -91.000 TYR 377 0.840 18.159 65.163 40.778 -99.200 -91.000 TYR 383 0.840 22.576 56.862 50.618 -99.200 -91.000 TYR 391 0.840 18.987 55.966 42.649 -99.200 -91.000 PHE 402 1.000 36.103 39.134 25.036 -99.200 -91.000 HIS 406 0.900 36.137 31.957 24.448 -99.200 -91.000 PHE 411 1.000 45.479 35.190 27.158 -99.200 -91.000 TRP 414 1.040 54.732 45.913 27.115 -99.200 -91.000 TRP6 414 1.020 55.752 44.916 25.231 -99.200 -91.000 TRP 416 1.040 50.314 43.872 24.380 -99.200 -91.000 TRP6 416 1.020 51.674 41.930 24.245 -99.200 -91.000 TYR 418 0.840 45.780 47.077 15.703 -99.200 -91.000 TYR 425 0.840 50.055 47.660 7.560 -99.200 -91.000 TYR 426 0.840 50.255 47.541 1.889 -99.200 -91.000 TYR 432 0.840 36.067 49.871 -2.237 -99.200 -91.000 TYR 433 0.840 42.393 49.881 -8.294 -99.200 -91.000 HIS 445 0.900 43.434 54.695 -11.701 -99.200 -91.000 HIS 454 0.900 47.129 70.671 -4.596 -99.200 -91.000 HIS 457 0.900 58.597 67.940 2.432 -99.200 -91.000 HIS 467 0.900 52.103 52.623 2.165 -99.200 -91.000 PHE 468 1.000 47.678 55.173 -3.568 -99.200 -91.000 TYR 475 0.840 44.608 52.402 -5.325 -99.200 -91.000 HIS 486 0.900 45.266 66.679 -11.913 -99.200 -91.000