============================================================================= 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. PHE 13 1.000 102.385 26.998 93.194 -99.200 -91.000 PHE 18 1.000 87.513 26.975 93.107 -99.200 -91.000 TRP 23 1.040 92.121 26.065 96.649 -99.200 -91.000 TRP6 23 1.020 91.636 24.562 94.890 -99.200 -91.000 HIS 24 0.900 85.850 24.438 101.359 -99.200 -91.000 PHE 32 1.000 92.830 11.313 94.037 -99.200 -91.000 PHE 65 1.000 70.501 28.598 87.263 -99.200 -91.000 TRP 71 1.040 76.610 32.416 86.634 -99.200 -91.000 TRP6 71 1.020 78.456 33.268 85.426 -99.200 -91.000 HIS 78 0.900 81.174 41.479 84.017 -99.200 -91.000 TYR 96 0.840 102.179 25.843 87.480 -99.200 -91.000 TYR 109 0.840 107.097 22.522 78.054 -99.200 -91.000 TYR 113 0.840 104.184 27.233 75.367 -99.200 -91.000 TYR 126 0.840 83.127 29.280 68.832 -99.200 -91.000 TYR 127 0.840 81.570 27.268 73.250 -99.200 -91.000 TRP 130 1.040 78.737 30.830 70.020 -99.200 -91.000 TRP6 130 1.020 76.875 31.604 68.779 -99.200 -91.000 TYR 134 0.840 71.940 29.060 71.659 -99.200 -91.000 HIS 135 0.900 70.725 36.689 68.797 -99.200 -91.000 PHE 145 1.000 46.372 33.667 71.880 -99.200 -91.000 PHE 146 1.000 55.680 39.256 71.883 -99.200 -91.000 TYR 148 0.840 58.333 36.518 75.176 -99.200 -91.000 HIS 151 0.900 67.321 29.993 72.801 -99.200 -91.000 TRP 163 1.040 92.341 8.690 81.659 -99.200 -91.000 TRP6 163 1.020 93.546 8.116 79.708 -99.200 -91.000 PHE 165 1.000 93.611 15.055 73.872 -99.200 -91.000 TRP 172 1.040 87.139 20.940 73.780 -99.200 -91.000 TRP6 172 1.020 87.034 18.962 72.489 -99.200 -91.000 TYR 198 0.840 97.735 27.558 88.570 -99.200 -91.000 PHE 208 1.000 84.209 32.935 85.302 -99.200 -91.000 PHE 219 1.000 90.104 7.172 93.256 -99.200 -91.000 HIS 230 0.900 72.685 16.232 94.381 -99.200 -91.000 PHE 238 1.000 81.273 9.604 80.923 -99.200 -91.000 TRP 280 1.040 98.130 15.348 53.463 -99.200 -91.000 TRP6 280 1.020 99.191 16.717 55.077 -99.200 -91.000 HIS 286 0.900 103.548 7.752 63.071 -99.200 -91.000 PHE 287 1.000 98.392 14.646 64.414 -99.200 -91.000 PHE 290 1.000 101.662 4.827 65.899 -99.200 -91.000 PHE 291 1.000 97.745 14.774 69.217 -99.200 -91.000 PHE 304 1.000 88.452 -0.166 56.767 -99.200 -91.000 TYR 310 0.840 98.004 -3.879 52.893 -99.200 -91.000 PHE 313 1.000 98.996 4.093 54.343 -99.200 -91.000 PHE 330 1.000 108.427 17.929 82.000 -99.200 -91.000 PHE 345 1.000 103.231 -0.796 80.655 -99.200 -91.000 TYR 351 0.840 91.994 -4.070 73.646 -99.200 -91.000 TYR 374 0.840 102.820 3.386 84.586 -99.200 -91.000 PHE 375 1.000 108.203 6.319 78.905 -99.200 -91.000 PHE 381 1.000 99.043 -6.299 66.139 -99.200 -91.000 PHE 396 1.000 91.542 6.435 74.737 -99.200 -91.000 PHE 405 1.000 89.719 0.703 50.408 -99.200 -91.000 TYR 420 0.840 83.131 1.866 69.841 -99.200 -91.000 PHE 427 1.000 94.235 11.515 54.555 -99.200 -91.000 TYR 436 0.840 79.962 6.378 47.210 -99.200 -91.000 TRP 447 1.040 88.896 15.818 60.710 -99.200 -91.000 TRP6 447 1.020 88.969 14.361 62.575 -99.200 -91.000 TYR 451 0.840 91.839 10.888 61.794 -99.200 -91.000 PHE 454 1.000 89.607 17.171 67.282 -99.200 -91.000 PHE 460 1.000 85.178 15.066 68.360 -99.200 -91.000 TYR 463 0.840 76.356 10.404 62.573 -99.200 -91.000 TYR 475 0.840 75.441 22.495 64.925 -99.200 -91.000 TYR 480 0.840 76.521 22.703 78.783 -99.200 -91.000