============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. HIS 8 0.900 15.225 31.029 22.252 -99.200 -91.000 TYR 23 0.840 6.056 16.393 37.920 -99.200 -91.000 PHE 27 1.000 7.116 22.915 45.149 -99.200 -91.000 TRP 30 1.040 5.949 31.622 38.368 -99.200 -91.000 TRP6 30 1.020 5.555 31.400 40.693 -99.200 -91.000 TYR 45 0.840 30.017 34.707 40.637 -99.200 -91.000 PHE 50 1.000 39.189 42.753 54.446 -99.200 -91.000 PHE 70 1.000 30.973 45.693 37.733 -99.200 -91.000 HIS 78 0.900 21.315 42.700 38.897 -99.200 -91.000 HIS 79 0.900 26.555 46.579 40.324 -99.200 -91.000 HIS 83 0.900 31.907 40.009 55.086 -99.200 -91.000 HIS 84 0.900 33.082 34.447 50.968 -99.200 -91.000 TYR 90 0.840 43.707 35.013 54.560 -99.200 -91.000 TYR 98 0.840 24.708 37.562 37.259 -99.200 -91.000 TRP 99 1.040 29.603 42.497 31.122 -99.200 -91.000 TRP6 99 1.020 30.629 41.886 33.166 -99.200 -91.000 HIS 106 0.900 38.070 39.906 24.877 -99.200 -91.000 TRP 108 1.040 33.885 46.751 32.131 -99.200 -91.000 TRP6 108 1.020 34.737 45.185 33.686 -99.200 -91.000 TRP 117 1.040 42.403 48.601 39.816 -99.200 -91.000 TRP6 117 1.020 41.720 46.476 40.598 -99.200 -91.000 TRP 118 1.040 43.495 41.089 36.229 -99.200 -91.000 TRP6 118 1.020 42.784 40.301 38.342 -99.200 -91.000 PHE 130 1.000 43.506 43.499 44.593 -99.200 -91.000 PHE 131 1.000 38.040 36.214 44.696 -99.200 -91.000 PHE 142 1.000 21.445 31.065 31.427 -99.200 -91.000 TYR 146 0.840 14.620 33.175 39.082 -99.200 -91.000 PHE 148 1.000 12.099 35.100 43.712 -99.200 -91.000 HIS 169 0.900 8.357 23.128 40.402 -99.200 -91.000 TYR 171 0.840 10.980 16.108 37.685 -99.200 -91.000 TRP 172 1.040 15.098 14.354 45.027 -99.200 -91.000 TRP6 172 1.020 16.044 16.303 45.984 -99.200 -91.000 PHE 179 1.000 21.881 23.003 33.512 -99.200 -91.000 TRP 186 1.040 24.425 11.260 28.046 -99.200 -91.000 TRP6 186 1.020 22.631 10.523 29.399 -99.200 -91.000 HIS 211 0.900 36.481 19.796 34.985 -99.200 -91.000 TRP 223 1.040 16.528 37.507 56.186 -99.200 -91.000 TRP6 223 1.020 18.571 36.909 55.139 -99.200 -91.000 TYR 234 0.840 16.386 32.260 55.909 -99.200 -91.000 PHE 248 1.000 29.419 17.277 53.624 -99.200 -91.000 TYR 259 0.840 36.738 21.055 40.801 -99.200 -91.000 PHE 263 1.000 24.972 30.835 53.821 -99.200 -91.000 PHE 273 1.000 27.122 41.367 57.254 -99.200 -91.000 TYR 278 0.840 24.889 35.527 45.842 -99.200 -91.000 HIS 282 0.900 32.937 28.438 41.230 -99.200 -91.000 TRP 283 1.040 28.738 21.861 43.397 -99.200 -91.000 TRP6 283 1.020 28.565 20.001 44.834 -99.200 -91.000 TRP 292 1.040 25.757 17.933 49.350 -99.200 -91.000 TRP6 292 1.020 24.396 19.868 49.434 -99.200 -91.000 HIS 296 0.900 26.107 14.939 52.794 -99.200 -91.000 HIS 299 0.900 19.153 20.128 48.910 -99.200 -91.000 PHE 303 1.000 12.948 18.038 49.302 -99.200 -91.000 PHE 306 1.000 10.622 25.255 51.089 -99.200 -91.000 PHE 307 1.000 8.776 20.680 50.041 -99.200 -91.000 TYR 319 0.840 18.040 33.537 43.881 -99.200 -91.000 HIS 320 0.900 18.574 25.829 41.488 -99.200 -91.000 PHE 325 1.000 30.172 27.805 33.784 -99.200 -91.000 TYR 332 0.840 37.158 29.163 37.274 -99.200 -91.000 TYR 334 0.840 41.830 32.225 42.049 -99.200 -91.000 HIS 338 0.900 42.850 31.593 51.624 -99.200 -91.000 HIS 353 0.900 47.687 18.080 33.674 -99.200 -91.000