============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 75 rings ring int. center anis. iso. TYR 17 0.840 -36.747 -15.884 79.329 -99.200 -91.000 TYR 25 0.840 -38.349 -8.531 69.202 -99.200 -91.000 HIS 27 0.900 -43.742 -0.524 73.995 -99.200 -91.000 PHE 30 1.000 -36.791 4.126 85.716 -99.200 -91.000 HIS 32 0.900 -35.208 4.239 92.231 -99.200 -91.000 TYR 38 0.840 -33.400 3.581 100.586 -99.200 -91.000 HIS 41 0.900 -33.964 15.573 99.953 -99.200 -91.000 TRP 42 1.040 -39.207 9.334 100.308 -99.200 -91.000 TRP6 42 1.020 -39.946 7.125 100.673 -99.200 -91.000 TYR 62 0.840 -41.897 -1.832 92.103 -99.200 -91.000 TRP 64 1.040 -37.426 -4.810 96.057 -99.200 -91.000 TRP6 64 1.020 -37.670 -3.076 97.641 -99.200 -91.000 HIS 73 0.900 -26.398 -8.883 109.479 -99.200 -91.000 PHE 82 1.000 -32.861 -8.883 104.619 -99.200 -91.000 HIS 87 0.900 -45.686 -7.693 104.608 -99.200 -91.000 TRP 88 1.040 -42.305 -1.326 100.803 -99.200 -91.000 TRP6 88 1.020 -40.533 -0.823 102.290 -99.200 -91.000 TYR 93 0.840 -46.559 -11.294 91.296 -99.200 -91.000 TRP 103 1.040 -27.335 -12.373 98.876 -99.200 -91.000 TRP6 103 1.020 -28.238 -14.532 98.894 -99.200 -91.000 HIS 104 0.900 -24.109 -5.389 96.128 -99.200 -91.000 PHE 106 1.000 -22.474 -8.088 105.082 -99.200 -91.000 TRP 115 1.040 -17.801 -2.825 97.761 -99.200 -91.000 TRP6 115 1.020 -19.919 -3.091 98.752 -99.200 -91.000 HIS 122 0.900 -9.738 -23.619 95.537 -99.200 -91.000 HIS 131 0.900 -20.635 -26.858 98.403 -99.200 -91.000 TYR 137 0.840 -23.018 -17.015 103.669 -99.200 -91.000 PHE 141 1.000 -33.646 -16.002 96.735 -99.200 -91.000 PHE 144 1.000 -36.599 -11.881 100.865 -99.200 -91.000 HIS 158 0.900 -50.953 -19.308 92.390 -99.200 -91.000 TYR 159 0.840 -43.263 -19.584 95.904 -99.200 -91.000 PHE 164 1.000 -30.587 -15.373 93.084 -99.200 -91.000 TRP 167 1.040 -22.879 -15.963 92.826 -99.200 -91.000 TRP6 167 1.020 -22.205 -15.618 95.061 -99.200 -91.000 HIS 168 0.900 -23.429 -7.338 92.016 -99.200 -91.000 HIS 170 0.900 -18.755 -12.335 85.957 -99.200 -91.000 TRP 174 1.040 -16.449 -3.828 91.624 -99.200 -91.000 TRP6 174 1.020 -15.661 -3.280 89.473 -99.200 -91.000 PHE 175 1.000 -19.152 -6.124 94.084 -99.200 -91.000 TRP 176 1.040 -16.851 -11.840 99.004 -99.200 -91.000 TRP6 176 1.020 -17.727 -13.937 98.357 -99.200 -91.000 TRP 177 1.040 -18.962 -11.554 93.187 -99.200 -91.000 TRP6 177 1.020 -19.893 -10.662 95.168 -99.200 -91.000 HIS 181 0.900 -9.811 -9.764 94.576 -99.200 -91.000 TYR 187 0.840 -18.487 -15.680 88.456 -99.200 -91.000 TRP 191 1.040 -24.306 -18.704 87.095 -99.200 -91.000 TRP6 191 1.020 -24.726 -16.388 87.260 -99.200 -91.000 PHE 193 1.000 -23.907 -25.729 95.455 -99.200 -91.000 HIS 196 0.900 -26.208 -28.072 88.497 -99.200 -91.000 TYR 197 0.840 -28.482 -25.540 98.152 -99.200 -91.000 TYR 209 0.840 -31.502 -19.254 88.296 -99.200 -91.000 TYR 211 0.840 -22.414 -13.670 82.632 -99.200 -91.000 PHE 223 1.000 -19.804 -6.047 74.950 -99.200 -91.000 TYR 227 0.840 -22.068 -10.335 78.457 -99.200 -91.000 TYR 229 0.840 -12.712 -13.718 83.755 -99.200 -91.000 TYR 231 0.840 -22.625 -17.482 79.274 -99.200 -91.000 TYR 236 0.840 -24.943 -24.408 84.495 -99.200 -91.000 TYR 245 0.840 -23.880 1.855 87.836 -99.200 -91.000 TRP 246 1.040 -16.021 3.448 81.193 -99.200 -91.000 TRP6 246 1.020 -14.717 4.186 83.016 -99.200 -91.000 HIS 250 0.900 -17.091 5.804 87.213 -99.200 -91.000 PHE 297 1.000 -28.276 9.701 82.841 -99.200 -91.000 TRP 298 1.040 -33.371 11.028 83.831 -99.200 -91.000 TRP6 298 1.020 -33.017 8.869 84.734 -99.200 -91.000 TYR 317 0.840 -34.503 -5.985 83.145 -99.200 -91.000 TRP 321 1.040 -27.317 0.787 93.443 -99.200 -91.000 TRP6 321 1.020 -27.868 -1.481 93.058 -99.200 -91.000 PHE 334 1.000 -29.492 12.579 93.659 -99.200 -91.000 PHE 335 1.000 -26.618 5.729 91.054 -99.200 -91.000 PHE 338 1.000 -33.774 14.874 95.028 -99.200 -91.000 PHE 347 1.000 -37.395 9.406 86.164 -99.200 -91.000 PHE 350 1.000 -36.033 6.883 80.797 -99.200 -91.000 TYR 351 0.840 -44.675 8.581 83.173 -99.200 -91.000 PHE 358 1.000 -41.182 5.497 84.574 -99.200 -91.000 TYR 366 0.840 -45.883 -10.909 86.605 -99.200 -91.000