============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 83 rings ring int. center anis. iso. HIS 11 0.900 42.150 12.130 12.869 -99.200 -91.000 TRP 12 1.040 38.169 9.406 21.708 -99.200 -91.000 TRP6 12 1.020 37.074 7.358 22.165 -99.200 -91.000 PHE 54 1.000 14.075 7.300 31.382 -99.200 -91.000 HIS 60 0.900 25.230 14.601 34.272 -99.200 -91.000 PHE 61 1.000 18.919 15.622 27.350 -99.200 -91.000 PHE 78 1.000 43.198 25.274 27.061 -99.200 -91.000 TYR 80 0.840 55.262 28.342 24.177 -99.200 -91.000 PHE 81 1.000 54.780 36.140 28.373 -99.200 -91.000 HIS 85 0.900 62.904 41.779 23.413 -99.200 -91.000 TYR 90 0.840 60.105 49.714 31.971 -99.200 -91.000 PHE 96 1.000 55.709 40.375 32.705 -99.200 -91.000 HIS 98 0.900 64.204 32.624 33.544 -99.200 -91.000 PHE 109 1.000 41.677 33.736 20.323 -99.200 -91.000 PHE 128 1.000 44.256 37.346 21.980 -99.200 -91.000 PHE 132 1.000 49.735 35.965 30.647 -99.200 -91.000 TYR 133 0.840 46.508 27.953 33.756 -99.200 -91.000 TRP 139 1.040 48.521 39.068 34.625 -99.200 -91.000 TRP6 139 1.020 50.144 39.381 32.941 -99.200 -91.000 PHE 149 1.000 33.592 48.589 26.236 -99.200 -91.000 PHE 150 1.000 31.616 50.002 21.795 -99.200 -91.000 PHE 157 1.000 29.928 46.008 30.379 -99.200 -91.000 PHE 160 1.000 28.119 49.215 24.744 -99.200 -91.000 HIS 162 0.900 20.179 45.763 30.540 -99.200 -91.000 HIS 171 0.900 14.680 37.028 23.033 -99.200 -91.000 TRP 179 1.040 23.095 53.451 15.576 -99.200 -91.000 TRP6 179 1.020 25.223 54.479 15.466 -99.200 -91.000 PHE 181 1.000 24.756 53.619 26.266 -99.200 -91.000 TRP 182 1.040 27.227 53.088 20.685 -99.200 -91.000 TRP6 182 1.020 27.263 51.597 18.853 -99.200 -91.000 HIS 190 0.900 39.531 56.885 19.971 -99.200 -91.000 PHE 194 1.000 39.639 49.031 16.333 -99.200 -91.000 PHE 196 1.000 28.910 50.608 13.137 -99.200 -91.000 HIS 205 0.900 38.110 33.771 17.310 -99.200 -91.000 HIS 207 0.900 44.715 35.543 9.799 -99.200 -91.000 TYR 211 0.840 45.242 46.646 20.602 -99.200 -91.000 HIS 214 0.900 40.289 48.520 31.749 -99.200 -91.000 PHE 216 1.000 45.633 46.304 33.214 -99.200 -91.000 TYR 227 0.840 49.858 55.191 36.686 -99.200 -91.000 PHE 230 1.000 50.034 44.411 30.885 -99.200 -91.000 HIS 231 0.900 49.529 48.418 23.054 -99.200 -91.000 TYR 232 0.840 46.974 40.418 24.093 -99.200 -91.000 TYR 256 0.840 35.862 31.869 8.757 -99.200 -91.000 PHE 262 1.000 39.923 20.875 16.954 -99.200 -91.000 TYR 270 0.840 51.658 24.143 16.982 -99.200 -91.000 TRP 273 1.040 47.990 37.340 18.690 -99.200 -91.000 TRP6 273 1.020 47.279 35.090 18.625 -99.200 -91.000 PHE 275 1.000 52.030 40.702 26.915 -99.200 -91.000 TYR 276 0.840 55.538 44.528 20.379 -99.200 -91.000 PHE 282 1.000 52.944 56.332 39.616 -99.200 -91.000 PHE 288 1.000 47.826 60.911 27.494 -99.200 -91.000 PHE 290 1.000 43.282 63.859 24.819 -99.200 -91.000 PHE 293 1.000 45.359 57.023 35.682 -99.200 -91.000 TRP 299 1.040 48.644 55.879 27.684 -99.200 -91.000 TRP6 299 1.020 49.993 54.577 29.121 -99.200 -91.000 HIS 301 0.900 51.160 52.502 18.760 -99.200 -91.000 TYR 304 0.840 53.244 58.313 26.441 -99.200 -91.000 TYR 321 0.840 33.479 25.290 23.334 -99.200 -91.000 PHE 322 1.000 29.705 22.375 30.376 -99.200 -91.000 PHE 330 1.000 40.097 33.673 30.275 -99.200 -91.000 PHE 352 1.000 30.707 43.398 42.489 -99.200 -91.000 TYR 354 0.840 35.387 40.597 33.902 -99.200 -91.000 HIS 358 0.900 34.308 34.576 36.136 -99.200 -91.000 HIS 360 0.900 24.062 33.781 38.018 -99.200 -91.000 TYR 366 0.840 35.207 31.676 40.086 -99.200 -91.000 HIS 368 0.900 37.328 24.120 45.154 -99.200 -91.000 TYR 375 0.840 48.564 23.999 35.546 -99.200 -91.000 TYR 382 0.840 44.317 31.177 57.722 -99.200 -91.000 TYR 400 0.840 42.273 29.949 64.921 -99.200 -91.000 TYR 401 0.840 47.100 35.108 59.248 -99.200 -91.000 PHE 405 1.000 47.009 25.704 67.968 -99.200 -91.000 HIS 417 0.900 53.424 52.065 44.126 -99.200 -91.000 TYR 421 0.840 44.887 57.428 44.407 -99.200 -91.000 PHE 428 1.000 35.269 63.902 42.066 -99.200 -91.000 PHE 442 1.000 40.016 54.896 13.417 -99.200 -91.000 TYR 443 0.840 36.347 60.687 8.907 -99.200 -91.000 HIS 462 0.900 22.795 48.903 13.608 -99.200 -91.000 PHE 469 1.000 14.320 60.388 18.807 -99.200 -91.000 PHE 478 1.000 28.876 59.064 13.733 -99.200 -91.000 HIS 482 0.900 36.767 66.265 8.683 -99.200 -91.000 TYR 485 0.840 32.944 59.719 11.301 -99.200 -91.000 HIS 488 0.900 30.372 59.364 2.534 -99.200 -91.000 TYR 496 0.840 21.522 53.000 3.304 -99.200 -91.000