============================================================================= 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. HIS 1 0.900 14.801 4.782 63.866 -99.200 -91.000 HIS 2 0.900 18.160 7.528 57.087 -99.200 -91.000 PHE 20 1.000 9.646 2.053 53.843 -99.200 -91.000 TYR 23 0.840 23.301 -0.711 59.203 -99.200 -91.000 PHE 32 1.000 39.415 -0.100 59.931 -99.200 -91.000 TYR 33 0.840 37.606 -7.472 55.731 -99.200 -91.000 PHE 42 1.000 49.716 -8.392 57.300 -99.200 -91.000 HIS 58 0.900 50.560 18.847 73.303 -99.200 -91.000 TYR 59 0.840 56.455 13.949 77.134 -99.200 -91.000 HIS 63 0.900 57.402 17.408 77.500 -99.200 -91.000 PHE 64 1.000 62.069 14.422 74.356 -99.200 -91.000 TRP 68 1.040 61.259 19.371 69.255 -99.200 -91.000 TRP6 68 1.020 60.719 18.442 67.148 -99.200 -91.000 PHE 76 1.000 66.485 16.437 54.136 -99.200 -91.000 TYR 84 0.840 53.616 12.666 59.265 -99.200 -91.000 TYR 91 0.840 44.551 11.130 56.668 -99.200 -91.000 TYR 99 0.840 28.240 13.602 54.065 -99.200 -91.000 HIS 102 0.900 18.548 23.204 54.327 -99.200 -91.000 TYR 103 0.840 20.663 18.792 49.836 -99.200 -91.000 TYR 105 0.840 20.581 13.240 49.898 -99.200 -91.000 TRP 108 1.040 25.939 20.305 40.773 -99.200 -91.000 TRP6 108 1.020 28.049 19.452 40.147 -99.200 -91.000 PHE 111 1.000 31.165 20.910 43.620 -99.200 -91.000 TYR 116 0.840 22.895 24.835 51.859 -99.200 -91.000 TYR 117 0.840 29.354 28.869 57.977 -99.200 -91.000 PHE 156 1.000 40.972 36.254 83.259 -99.200 -91.000 PHE 167 1.000 45.744 33.553 70.193 -99.200 -91.000 PHE 169 1.000 39.993 42.738 71.219 -99.200 -91.000 PHE 170 1.000 46.233 37.801 63.434 -99.200 -91.000 HIS 173 0.900 40.774 42.361 61.460 -99.200 -91.000 PHE 174 1.000 42.978 34.054 59.781 -99.200 -91.000 HIS 176 0.900 34.117 37.369 63.980 -99.200 -91.000 PHE 178 1.000 38.435 31.827 58.364 -99.200 -91.000 PHE 179 1.000 35.033 30.412 61.429 -99.200 -91.000 HIS 183 0.900 23.585 36.316 62.123 -99.200 -91.000 PHE 189 1.000 21.387 28.142 54.327 -99.200 -91.000 HIS 195 0.900 32.438 28.673 51.566 -99.200 -91.000 HIS 201 0.900 39.722 40.310 57.206 -99.200 -91.000 TYR 203 0.840 42.066 44.287 50.220 -99.200 -91.000 HIS 211 0.900 35.131 48.810 41.619 -99.200 -91.000 PHE 216 1.000 38.141 53.024 41.968 -99.200 -91.000 TYR 223 0.840 44.576 58.350 53.376 -99.200 -91.000 TYR 231 0.840 42.592 56.633 63.813 -99.200 -91.000 TYR 244 0.840 29.642 51.911 63.199 -99.200 -91.000 HIS 247 0.900 24.763 54.555 71.336 -99.200 -91.000 PHE 254 1.000 36.737 55.309 62.968 -99.200 -91.000 PHE 261 1.000 36.121 42.830 61.265 -99.200 -91.000 TYR 270 0.840 44.933 42.798 65.368 -99.200 -91.000 TRP 274 1.040 45.510 43.110 58.945 -99.200 -91.000 TRP6 274 1.020 47.276 42.088 57.750 -99.200 -91.000 HIS 278 0.900 45.593 48.056 49.645 -99.200 -91.000 HIS 289 0.900 56.682 46.652 39.153 -99.200 -91.000 TRP 292 1.040 52.891 47.432 37.533 -99.200 -91.000 TRP6 292 1.020 52.761 45.990 39.407 -99.200 -91.000 PHE 298 1.000 42.115 46.721 45.581 -99.200 -91.000 TYR 317 0.840 45.737 32.771 65.416 -99.200 -91.000 HIS 320 0.900 50.537 32.263 72.163 -99.200 -91.000 TYR 324 0.840 52.989 21.554 68.139 -99.200 -91.000 HIS 325 0.900 59.920 23.432 73.616 -99.200 -91.000 PHE 326 1.000 58.887 21.835 63.104 -99.200 -91.000 PHE 330 1.000 52.696 30.819 53.426 -99.200 -91.000 PHE 336 1.000 54.966 24.446 44.751 -99.200 -91.000 PHE 340 1.000 46.692 21.091 50.248 -99.200 -91.000 TYR 342 0.840 47.836 23.806 45.770 -99.200 -91.000 PHE 350 1.000 38.370 26.309 61.123 -99.200 -91.000 TYR 354 0.840 39.218 29.735 65.278 -99.200 -91.000 HIS 355 0.900 30.568 29.864 67.857 -99.200 -91.000 TRP 356 1.040 38.759 29.044 70.140 -99.200 -91.000 TRP6 356 1.020 40.819 29.501 69.068 -99.200 -91.000 HIS 357 0.900 31.960 33.816 72.009 -99.200 -91.000 PHE 364 1.000 37.050 43.926 76.492 -99.200 -91.000 TYR 371 0.840 38.022 52.236 78.520 -99.200 -91.000 PHE 373 1.000 32.826 41.618 77.825 -99.200 -91.000 PHE 376 1.000 37.070 47.335 74.204 -99.200 -91.000 TYR 378 0.840 28.110 48.124 67.892 -99.200 -91.000 HIS 386 0.900 43.030 55.189 76.301 -99.200 -91.000 PHE 391 1.000 42.534 50.641 71.606 -99.200 -91.000 PHE 395 1.000 43.397 45.762 73.440 -99.200 -91.000 TYR 429 0.840 27.258 21.231 64.701 -99.200 -91.000 TYR 435 0.840 30.957 16.460 64.687 -99.200 -91.000 PHE 439 1.000 37.883 16.036 62.357 -99.200 -91.000 TYR 444 0.840 37.432 12.483 76.020 -99.200 -91.000 PHE 447 1.000 28.950 12.665 80.820 -99.200 -91.000 TYR 464 0.840 25.004 16.870 77.858 -99.200 -91.000 TYR 473 0.840 30.394 26.274 72.407 -99.200 -91.000 PHE 487 1.000 42.787 26.258 71.939 -99.200 -91.000 PHE 498 1.000 37.046 21.180 60.358 -99.200 -91.000 PHE 500 1.000 48.622 23.460 59.942 -99.200 -91.000 TYR 513 0.840 47.007 32.380 41.272 -99.200 -91.000 TRP 514 1.040 55.430 30.158 46.833 -99.200 -91.000 TRP6 514 1.020 54.616 31.767 48.361 -99.200 -91.000 PHE 519 1.000 52.679 36.593 45.581 -99.200 -91.000 PHE 525 1.000 57.902 34.661 46.425 -99.200 -91.000 PHE 546 1.000 60.729 46.100 71.165 -99.200 -91.000 PHE 549 1.000 49.514 36.862 67.393 -99.200 -91.000