============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 94 rings ring int. center anis. iso. TYR 1 0.840 17.238 -33.014 107.861 -99.200 -91.000 PHE 3 1.000 13.216 -24.576 104.647 -99.200 -91.000 PHE 7 1.000 15.571 -21.063 103.319 -99.200 -91.000 PHE 9 1.000 10.648 -20.157 104.269 -99.200 -91.000 TYR 16 0.840 -0.281 -9.197 80.010 -99.200 -91.000 TRP 22 1.040 -5.151 -2.637 78.424 -99.200 -91.000 TRP6 22 1.020 -4.520 -2.032 76.233 -99.200 -91.000 TRP 32 1.040 3.189 -11.736 77.165 -99.200 -91.000 TRP6 32 1.020 2.113 -13.820 76.888 -99.200 -91.000 HIS 37 0.900 -5.311 -5.698 74.004 -99.200 -91.000 TYR 56 0.840 -0.844 1.402 87.216 -99.200 -91.000 HIS 57 0.900 -6.007 0.900 88.853 -99.200 -91.000 TYR 59 0.840 0.585 0.523 95.386 -99.200 -91.000 PHE 73 1.000 12.509 -13.404 98.833 -99.200 -91.000 TYR 74 0.840 5.442 -8.720 95.768 -99.200 -91.000 PHE 76 1.000 8.535 -5.071 92.849 -99.200 -91.000 TRP 80 1.040 12.004 -1.649 78.364 -99.200 -91.000 TRP6 80 1.020 13.355 -3.358 77.479 -99.200 -91.000 TYR 99 0.840 2.325 -0.045 90.117 -99.200 -91.000 TYR 100 0.840 6.659 -0.827 88.211 -99.200 -91.000 TYR 119 0.840 11.786 -9.285 78.888 -99.200 -91.000 HIS 120 0.900 8.123 -13.095 85.335 -99.200 -91.000 TRP 121 1.040 8.817 -14.423 80.626 -99.200 -91.000 TRP6 121 1.020 7.374 -16.268 80.795 -99.200 -91.000 TYR 126 0.840 10.057 1.852 68.148 -99.200 -91.000 TRP 133 1.040 13.830 -10.362 74.261 -99.200 -91.000 TRP6 133 1.020 15.452 -9.032 75.344 -99.200 -91.000 TYR 141 0.840 17.148 -0.136 71.196 -99.200 -91.000 PHE 142 1.000 17.850 -6.210 80.326 -99.200 -91.000 TYR 145 0.840 13.661 -2.143 81.594 -99.200 -91.000 PHE 150 1.000 21.254 -1.664 87.412 -99.200 -91.000 TYR 152 0.840 14.330 7.900 87.145 -99.200 -91.000 PHE 153 1.000 12.179 2.376 89.866 -99.200 -91.000 TRP 159 1.040 18.491 -8.819 98.082 -99.200 -91.000 TRP6 159 1.020 19.555 -10.930 98.129 -99.200 -91.000 TRP 160 1.040 18.900 -4.374 91.154 -99.200 -91.000 TRP6 160 1.020 17.153 -3.039 90.307 -99.200 -91.000 PHE 163 1.000 17.250 -10.600 79.982 -99.200 -91.000 TYR 173 0.840 11.417 -13.587 70.241 -99.200 -91.000 TYR 178 0.840 5.932 -19.370 77.427 -99.200 -91.000 HIS 189 0.900 14.794 -22.605 72.131 -99.200 -91.000 TYR 190 0.840 20.207 -23.492 69.752 -99.200 -91.000 HIS 194 0.900 25.338 -15.259 71.323 -99.200 -91.000 HIS 200 0.900 22.931 -11.702 83.702 -99.200 -91.000 TYR 204 0.840 27.528 -8.815 87.697 -99.200 -91.000 TYR 207 0.840 24.251 -2.884 90.765 -99.200 -91.000 PHE 211 1.000 23.679 3.007 87.811 -99.200 -91.000 PHE 227 1.000 17.710 -32.635 87.675 -99.200 -91.000 PHE 228 1.000 15.093 -32.521 80.652 -99.200 -91.000 PHE 248 1.000 21.858 -29.293 73.534 -99.200 -91.000 TRP 252 1.040 21.019 -21.705 75.578 -99.200 -91.000 TRP6 252 1.020 18.738 -21.800 75.006 -99.200 -91.000 PHE 253 1.000 19.297 -19.395 78.651 -99.200 -91.000 HIS 255 0.900 30.201 -23.937 80.572 -99.200 -91.000 TYR 258 0.840 27.086 -19.208 88.634 -99.200 -91.000 TYR 262 0.840 26.029 -20.096 74.112 -99.200 -91.000 TRP 269 1.040 25.637 -33.859 71.260 -99.200 -91.000 TRP6 269 1.020 24.081 -35.543 70.699 -99.200 -91.000 TRP 281 1.040 25.127 -18.780 60.191 -99.200 -91.000 TRP6 281 1.020 24.984 -17.657 58.122 -99.200 -91.000 PHE 287 1.000 28.276 -16.193 74.536 -99.200 -91.000 PHE 301 1.000 20.730 -13.529 93.792 -99.200 -91.000 TYR 302 0.840 21.836 -21.256 89.336 -99.200 -91.000 HIS 306 0.900 12.636 -28.053 89.785 -99.200 -91.000 TYR 307 0.840 7.187 -23.424 88.447 -99.200 -91.000 PHE 314 1.000 19.924 -41.077 70.393 -99.200 -91.000 PHE 322 1.000 10.290 -31.900 77.313 -99.200 -91.000 TYR 328 0.840 15.846 -33.785 76.041 -99.200 -91.000 TRP 336 1.040 7.769 -39.305 89.239 -99.200 -91.000 TRP6 336 1.020 8.972 -38.513 87.370 -99.200 -91.000 TYR 344 0.840 0.233 -25.278 83.941 -99.200 -91.000 TRP 358 1.040 23.445 -31.277 86.810 -99.200 -91.000 TRP6 358 1.020 23.497 -29.166 85.750 -99.200 -91.000 TYR 363 0.840 26.311 -23.835 86.987 -99.200 -91.000 TYR 375 0.840 -0.301 -29.086 92.221 -99.200 -91.000 PHE 384 1.000 -7.460 -29.666 102.067 -99.200 -91.000 TYR 389 0.840 5.015 -28.566 93.497 -99.200 -91.000 TYR 393 0.840 8.552 -30.021 94.001 -99.200 -91.000 TYR 402 0.840 19.462 -28.245 107.728 -99.200 -91.000 TYR 411 0.840 9.986 -22.641 98.445 -99.200 -91.000 TRP 414 1.040 3.850 -18.365 89.861 -99.200 -91.000 TRP6 414 1.020 4.635 -16.247 89.187 -99.200 -91.000 PHE 420 1.000 -3.208 -13.956 80.533 -99.200 -91.000 TRP 422 1.040 3.050 -16.562 81.579 -99.200 -91.000 TRP6 422 1.020 3.358 -14.238 81.301 -99.200 -91.000 PHE 423 1.000 0.535 -18.620 74.041 -99.200 -91.000 TYR 424 0.840 -1.924 -24.409 79.778 -99.200 -91.000 TYR 426 0.840 -6.893 -14.051 84.342 -99.200 -91.000 HIS 429 0.900 -7.786 -20.838 89.071 -99.200 -91.000 PHE 430 1.000 1.247 -22.308 88.919 -99.200 -91.000 PHE 437 1.000 -8.146 -13.763 88.196 -99.200 -91.000 TYR 450 0.840 -2.386 -15.809 103.709 -99.200 -91.000 TYR 452 0.840 2.305 -26.160 104.262 -99.200 -91.000 PHE 453 1.000 5.401 -19.814 101.901 -99.200 -91.000