============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 91 rings ring int. center anis. iso. TRP 2 1.040 24.482 27.804 26.169 -99.200 -91.000 TRP6 2 1.020 25.871 29.720 26.165 -99.200 -91.000 TYR 3 0.840 20.625 31.008 27.280 -99.200 -91.000 PHE 7 1.000 35.083 33.965 34.338 -99.200 -91.000 PHE 8 1.000 28.624 34.626 28.376 -99.200 -91.000 TYR 9 0.840 38.931 36.958 29.542 -99.200 -91.000 PHE 12 1.000 38.729 46.347 20.766 -99.200 -91.000 PHE 16 1.000 42.986 36.916 24.973 -99.200 -91.000 PHE 17 1.000 49.768 35.032 21.502 -99.200 -91.000 PHE 31 1.000 49.357 44.182 11.387 -99.200 -91.000 TRP 34 1.040 50.489 42.938 22.670 -99.200 -91.000 TRP6 34 1.020 48.809 42.158 21.190 -99.200 -91.000 PHE 43 1.000 43.109 48.015 12.079 -99.200 -91.000 TRP 49 1.040 44.803 31.788 12.387 -99.200 -91.000 TRP6 49 1.020 43.898 29.661 11.884 -99.200 -91.000 TYR 57 0.840 44.987 34.127 31.012 -99.200 -91.000 TYR 67 0.840 30.628 40.647 23.964 -99.200 -91.000 PHE 72 1.000 30.586 38.758 11.372 -99.200 -91.000 HIS 78 0.900 35.663 50.687 16.053 -99.200 -91.000 TYR 80 0.840 31.563 47.535 18.042 -99.200 -91.000 HIS 81 0.900 33.748 52.628 11.970 -99.200 -91.000 TYR 85 0.840 26.995 43.394 8.522 -99.200 -91.000 PHE 86 1.000 26.264 36.495 4.564 -99.200 -91.000 HIS 100 0.900 42.396 25.788 15.424 -99.200 -91.000 HIS 106 0.900 31.415 25.089 19.853 -99.200 -91.000 HIS 108 0.900 39.949 22.093 25.096 -99.200 -91.000 PHE 118 1.000 23.169 41.771 13.245 -99.200 -91.000 HIS 120 0.900 26.004 51.356 13.461 -99.200 -91.000 PHE 125 1.000 27.185 46.022 3.261 -99.200 -91.000 PHE 126 1.000 28.592 45.466 -4.232 -99.200 -91.000 PHE 128 1.000 27.984 55.140 2.372 -99.200 -91.000 HIS 130 0.900 26.226 49.420 -7.140 -99.200 -91.000 TYR 139 0.840 23.333 46.795 -4.410 -99.200 -91.000 TRP 142 1.040 20.638 47.271 -0.025 -99.200 -91.000 TRP6 142 1.020 21.490 45.546 1.355 -99.200 -91.000 TYR 143 0.840 23.754 52.150 3.388 -99.200 -91.000 HIS 144 0.900 16.733 55.025 7.170 -99.200 -91.000 PHE 148 1.000 22.054 60.104 -4.204 -99.200 -91.000 TYR 153 0.840 34.825 59.592 2.703 -99.200 -91.000 HIS 156 0.900 26.930 69.394 9.543 -99.200 -91.000 TYR 159 0.840 25.849 59.031 4.817 -99.200 -91.000 TRP 162 1.040 25.154 54.668 16.903 -99.200 -91.000 TRP6 162 1.020 27.088 55.139 18.177 -99.200 -91.000 TRP 163 1.040 25.082 57.919 19.276 -99.200 -91.000 TRP6 163 1.020 26.430 58.128 21.211 -99.200 -91.000 TYR 181 0.840 23.922 41.373 3.980 -99.200 -91.000 HIS 188 0.900 27.263 32.098 7.152 -99.200 -91.000 TRP 189 1.040 28.308 35.016 10.639 -99.200 -91.000 TRP6 189 1.020 30.336 34.041 9.909 -99.200 -91.000 PHE 192 1.000 32.028 29.389 10.448 -99.200 -91.000 TRP 197 1.040 23.836 36.272 16.297 -99.200 -91.000 TRP6 197 1.020 25.556 37.209 14.976 -99.200 -91.000 PHE 210 1.000 16.074 43.110 12.175 -99.200 -91.000 TRP 211 1.040 15.528 44.474 17.648 -99.200 -91.000 TRP6 211 1.020 17.684 43.811 16.931 -99.200 -91.000 PHE 214 1.000 19.158 38.580 15.697 -99.200 -91.000 TYR 226 0.840 23.394 34.931 26.693 -99.200 -91.000 TRP 232 1.040 24.987 51.127 27.341 -99.200 -91.000 TRP6 232 1.020 27.111 51.580 28.279 -99.200 -91.000 PHE 237 1.000 9.684 47.494 23.729 -99.200 -91.000 TRP 238 1.040 14.539 46.261 23.494 -99.200 -91.000 TRP6 238 1.020 14.740 48.416 24.434 -99.200 -91.000 PHE 243 1.000 17.259 42.296 22.548 -99.200 -91.000 TYR 248 0.840 27.021 48.502 30.076 -99.200 -91.000 PHE 257 1.000 28.155 47.612 49.286 -99.200 -91.000 PHE 284 1.000 25.386 46.284 45.972 -99.200 -91.000 HIS 286 0.900 16.209 49.144 50.151 -99.200 -91.000 PHE 292 1.000 20.258 40.381 41.881 -99.200 -91.000 TYR 295 0.840 15.175 43.175 34.103 -99.200 -91.000 HIS 309 0.900 32.830 47.251 23.813 -99.200 -91.000 PHE 332 1.000 33.474 35.287 38.937 -99.200 -91.000 TYR 341 0.840 37.402 45.383 28.182 -99.200 -91.000 TYR 342 0.840 41.242 43.098 26.349 -99.200 -91.000 TRP 360 1.040 49.232 37.572 26.124 -99.200 -91.000 TRP6 360 1.020 47.652 36.183 27.204 -99.200 -91.000 TRP 365 1.040 49.515 38.395 33.816 -99.200 -91.000 TRP6 365 1.020 49.326 36.045 33.613 -99.200 -91.000 HIS 383 0.900 30.507 25.170 46.799 -99.200 -91.000 TYR 391 0.840 20.613 39.999 47.322 -99.200 -91.000 TYR 395 0.840 24.722 43.738 59.732 -99.200 -91.000 HIS 400 0.900 30.780 47.002 58.359 -99.200 -91.000 PHE 403 1.000 25.188 38.474 48.744 -99.200 -91.000 TYR 408 0.840 26.662 27.507 49.051 -99.200 -91.000 HIS 417 0.900 36.654 52.523 59.473 -99.200 -91.000 PHE 419 1.000 30.179 43.068 58.737 -99.200 -91.000 PHE 423 1.000 26.140 38.919 59.845 -99.200 -91.000 HIS 426 0.900 17.522 38.775 60.452 -99.200 -91.000 PHE 429 1.000 24.732 29.318 57.561 -99.200 -91.000 PHE 459 1.000 37.803 48.558 50.922 -99.200 -91.000 TRP 464 1.040 30.839 32.829 57.239 -99.200 -91.000 TRP6 464 1.020 32.167 31.931 58.979 -99.200 -91.000