============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. PHE 3 1.000 83.159 15.939 -15.423 -99.200 -91.000 PHE 7 1.000 84.306 20.767 -10.895 -99.200 -91.000 TYR 18 0.840 90.849 27.554 -7.891 -99.200 -91.000 HIS 19 0.900 91.656 29.667 -12.506 -99.200 -91.000 TYR 21 0.840 94.401 37.825 -5.352 -99.200 -91.000 TYR 27 0.840 98.755 24.280 9.753 -99.200 -91.000 PHE 29 1.000 92.576 22.316 10.292 -99.200 -91.000 HIS 30 0.900 91.293 15.348 12.054 -99.200 -91.000 HIS 32 0.900 91.656 10.089 10.634 -99.200 -91.000 PHE 44 1.000 100.837 4.646 -2.033 -99.200 -91.000 TRP 51 1.040 92.138 6.699 -7.201 -99.200 -91.000 TRP6 51 1.020 91.344 6.370 -9.395 -99.200 -91.000 HIS 56 0.900 87.390 3.251 5.141 -99.200 -91.000 TYR 57 0.840 83.896 9.425 1.600 -99.200 -91.000 TRP 59 1.040 86.676 -0.242 0.073 -99.200 -91.000 TRP6 59 1.020 87.597 -0.802 2.171 -99.200 -91.000 TYR 80 0.840 93.675 -4.348 -14.918 -99.200 -91.000 TYR 83 0.840 92.095 0.800 -12.560 -99.200 -91.000 TRP 85 1.040 86.868 3.358 -8.655 -99.200 -91.000 TRP6 85 1.020 84.849 4.100 -7.674 -99.200 -91.000 TYR 98 0.840 81.601 11.126 -13.392 -99.200 -91.000 HIS 99 0.900 81.565 16.946 -8.986 -99.200 -91.000 TRP 100 1.040 85.762 13.747 -3.703 -99.200 -91.000 TRP6 100 1.020 84.486 12.253 -2.383 -99.200 -91.000 HIS 102 0.900 86.078 11.843 -13.995 -99.200 -91.000 PHE 109 1.000 98.007 9.608 -10.359 -99.200 -91.000 PHE 116 1.000 88.610 5.193 -13.670 -99.200 -91.000 TRP 125 1.040 96.880 -1.020 -14.461 -99.200 -91.000 TRP6 125 1.020 96.327 -1.547 -12.227 -99.200 -91.000 PHE 137 1.000 103.289 11.581 -10.308 -99.200 -91.000 TYR 160 0.840 107.078 4.357 11.697 -99.200 -91.000 HIS 161 0.900 103.832 11.349 14.035 -99.200 -91.000 TRP 178 1.040 95.650 13.568 23.781 -99.200 -91.000 TRP6 178 1.020 97.166 12.218 24.962 -99.200 -91.000 PHE 184 1.000 86.538 10.369 24.674 -99.200 -91.000 PHE 191 1.000 88.477 2.164 30.619 -99.200 -91.000 TYR 194 0.840 93.715 2.919 25.039 -99.200 -91.000 PHE 209 1.000 89.695 10.617 36.641 -99.200 -91.000 HIS 222 0.900 106.390 9.927 23.233 -99.200 -91.000 PHE 223 1.000 100.501 11.729 21.243 -99.200 -91.000 HIS 233 0.900 89.299 15.179 22.496 -99.200 -91.000 PHE 240 1.000 77.992 18.287 32.328 -99.200 -91.000 PHE 270 1.000 86.749 6.956 33.432 -99.200 -91.000 TRP 277 1.040 93.348 16.143 34.357 -99.200 -91.000 TRP6 277 1.020 94.802 15.001 32.866 -99.200 -91.000 TYR 282 0.840 93.202 18.224 25.042 -99.200 -91.000 TRP 287 1.040 99.000 20.830 22.892 -99.200 -91.000 TRP6 287 1.020 98.956 18.514 23.322 -99.200 -91.000 HIS 291 0.900 86.521 15.610 13.952 -99.200 -91.000 PHE 302 1.000 82.699 -5.154 14.752 -99.200 -91.000 PHE 311 1.000 80.020 -2.636 6.024 -99.200 -91.000 TRP 321 1.040 71.677 20.128 29.608 -99.200 -91.000 TRP6 321 1.020 72.504 18.116 30.542 -99.200 -91.000 TYR 341 0.840 85.969 19.358 12.800 -99.200 -91.000 PHE 357 1.000 80.708 27.948 26.031 -99.200 -91.000 PHE 368 1.000 79.483 24.508 11.825 -99.200 -91.000 TRP 372 1.040 83.892 14.425 10.380 -99.200 -91.000 TRP6 372 1.020 82.728 13.584 12.273 -99.200 -91.000 TRP 373 1.040 82.532 9.962 7.154 -99.200 -91.000 TRP6 373 1.020 82.364 8.827 9.220 -99.200 -91.000 PHE 374 1.000 78.872 9.277 5.967 -99.200 -91.000 PHE 395 1.000 85.903 27.380 7.996 -99.200 -91.000 PHE 404 1.000 100.527 9.431 1.685 -99.200 -91.000 TYR 407 0.840 97.558 16.218 0.663 -99.200 -91.000 HIS 410 0.900 93.135 21.323 2.007 -99.200 -91.000 TYR 412 0.840 84.182 19.093 -4.797 -99.200 -91.000 PHE 413 1.000 87.225 25.390 2.080 -99.200 -91.000 TRP 424 1.040 77.494 35.431 -0.607 -99.200 -91.000 TRP6 424 1.020 78.720 34.839 1.334 -99.200 -91.000 PHE 444 1.000 99.721 28.065 4.900 -99.200 -91.000 TYR 450 0.840 91.987 27.829 16.066 -99.200 -91.000 PHE 451 1.000 95.087 23.651 13.954 -99.200 -91.000