============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. HIS 7 0.900 82.770 61.784 9.156 -99.200 -91.000 HIS 12 0.900 81.902 64.322 16.098 -99.200 -91.000 HIS 22 0.900 108.976 76.962 14.443 -99.200 -91.000 PHE 32 1.000 97.124 67.533 21.856 -99.200 -91.000 PHE 52 1.000 112.330 72.850 -9.414 -99.200 -91.000 TYR 55 0.840 107.942 78.620 2.099 -99.200 -91.000 PHE 62 1.000 107.519 68.344 5.938 -99.200 -91.000 PHE 65 1.000 111.898 69.717 9.793 -99.200 -91.000 PHE 67 1.000 109.576 58.958 8.886 -99.200 -91.000 PHE 75 1.000 103.497 60.190 16.850 -99.200 -91.000 HIS 86 0.900 95.150 74.381 -2.231 -99.200 -91.000 TRP 92 1.040 106.876 75.968 -10.235 -99.200 -91.000 TRP6 92 1.020 105.875 73.952 -9.502 -99.200 -91.000 TYR 110 0.840 104.911 66.831 -1.846 -99.200 -91.000 PHE 115 1.000 105.563 64.074 1.842 -99.200 -91.000 HIS 119 0.900 94.009 70.106 -2.512 -99.200 -91.000 PHE 146 1.000 99.531 58.062 -16.765 -99.200 -91.000 TYR 162 0.840 95.502 60.039 -5.957 -99.200 -91.000 HIS 171 0.900 77.801 83.901 -0.176 -99.200 -91.000 HIS 174 0.900 76.069 78.966 -5.070 -99.200 -91.000 HIS 185 0.900 88.236 67.287 -10.234 -99.200 -91.000 PHE 189 1.000 91.114 61.657 -11.061 -99.200 -91.000 PHE 212 1.000 93.151 82.317 8.958 -99.200 -91.000 HIS 214 0.900 95.895 91.209 7.232 -99.200 -91.000 HIS 219 0.900 84.033 83.096 15.142 -99.200 -91.000 TYR 220 0.840 80.354 75.033 10.286 -99.200 -91.000 TRP 231 1.040 76.091 66.460 -3.433 -99.200 -91.000 TRP6 231 1.020 78.455 66.374 -3.543 -99.200 -91.000 TYR 238 0.840 81.509 68.554 1.784 -99.200 -91.000 HIS 241 0.900 92.500 73.233 1.818 -99.200 -91.000 TYR 245 0.840 93.964 82.299 13.950 -99.200 -91.000 TYR 251 0.840 88.477 74.097 15.202 -99.200 -91.000 TRP 252 1.040 81.222 67.411 18.657 -99.200 -91.000 TRP6 252 1.020 78.928 67.491 18.073 -99.200 -91.000 HIS 258 0.900 78.570 63.936 7.342 -99.200 -91.000 PHE 259 1.000 82.020 71.057 5.885 -99.200 -91.000 PHE 270 1.000 97.789 84.848 16.454 -99.200 -91.000 PHE 277 1.000 106.210 88.975 19.096 -99.200 -91.000 TYR 308 0.840 109.514 84.524 2.593 -99.200 -91.000 TRP 309 1.040 106.967 91.996 6.297 -99.200 -91.000 TRP6 309 1.020 106.303 94.269 6.137 -99.200 -91.000 TYR 312 0.840 100.310 87.645 2.182 -99.200 -91.000 TYR 313 0.840 101.342 91.422 7.964 -99.200 -91.000 PHE 317 1.000 107.919 102.207 11.248 -99.200 -91.000 TYR 326 0.840 100.703 92.800 18.586 -99.200 -91.000 TYR 334 0.840 105.573 82.102 5.017 -99.200 -91.000 TYR 335 0.840 110.367 87.616 7.560 -99.200 -91.000 TRP 336 1.040 108.777 82.012 13.896 -99.200 -91.000 TRP6 336 1.020 109.427 83.468 15.649 -99.200 -91.000 HIS 338 0.900 117.676 86.636 9.127 -99.200 -91.000 TYR 362 0.840 104.202 90.078 30.633 -99.200 -91.000 PHE 367 1.000 98.973 81.826 37.856 -99.200 -91.000 HIS 380 0.900 110.848 72.638 24.119 -99.200 -91.000 TYR 387 0.840 101.630 70.001 24.047 -99.200 -91.000 TYR 393 0.840 92.078 72.564 14.504 -99.200 -91.000 TYR 395 0.840 84.580 69.995 22.505 -99.200 -91.000