============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 93 rings ring int. center anis. iso. PHE 3 1.000 -42.278 37.131 4.274 -99.200 -91.000 PHE 7 1.000 -43.585 42.427 6.236 -99.200 -91.000 TYR 8 0.840 -43.958 45.904 -1.337 -99.200 -91.000 TYR 15 0.840 -57.040 64.347 1.402 -99.200 -91.000 PHE 43 1.000 -50.854 66.536 17.063 -99.200 -91.000 PHE 45 1.000 -41.005 71.543 14.873 -99.200 -91.000 PHE 52 1.000 -33.970 65.254 9.240 -99.200 -91.000 HIS 54 0.900 -34.476 60.089 17.686 -99.200 -91.000 HIS 63 0.900 -17.563 43.758 3.704 -99.200 -91.000 HIS 70 0.900 -35.622 41.679 -2.742 -99.200 -91.000 PHE 73 1.000 -29.137 27.738 -5.935 -99.200 -91.000 TYR 76 0.840 -27.581 24.648 -13.069 -99.200 -91.000 TRP 79 1.040 -26.899 19.382 -6.453 -99.200 -91.000 TRP6 79 1.020 -25.182 18.392 -7.754 -99.200 -91.000 PHE 87 1.000 -29.158 25.816 -0.743 -99.200 -91.000 PHE 98 1.000 -31.500 42.214 -0.510 -99.200 -91.000 PHE 101 1.000 -23.233 41.726 -5.882 -99.200 -91.000 HIS 118 0.900 -14.723 45.613 -4.780 -99.200 -91.000 PHE 120 1.000 -21.000 37.332 -5.319 -99.200 -91.000 PHE 124 1.000 -28.220 30.218 -1.358 -99.200 -91.000 TYR 125 0.840 -34.815 35.873 2.224 -99.200 -91.000 PHE 131 1.000 -26.093 28.073 3.423 -99.200 -91.000 PHE 141 1.000 -10.122 39.182 5.335 -99.200 -91.000 PHE 142 1.000 -6.139 42.108 3.098 -99.200 -91.000 PHE 149 1.000 -12.580 42.019 10.295 -99.200 -91.000 HIS 154 0.900 -9.044 49.346 15.690 -99.200 -91.000 HIS 171 0.900 -3.947 54.331 5.849 -99.200 -91.000 TRP 175 1.040 0.755 49.848 1.809 -99.200 -91.000 TRP6 175 1.020 1.272 48.112 0.283 -99.200 -91.000 PHE 177 1.000 -2.390 43.658 10.272 -99.200 -91.000 PHE 178 1.000 -1.999 45.683 3.790 -99.200 -91.000 HIS 186 0.900 -3.000 33.738 -2.298 -99.200 -91.000 TRP 190 1.040 -5.858 36.671 -5.152 -99.200 -91.000 TRP6 190 1.020 -7.497 35.779 -6.620 -99.200 -91.000 HIS 195 0.900 -9.186 39.143 -9.536 -99.200 -91.000 PHE 201 1.000 -20.835 46.114 -6.367 -99.200 -91.000 HIS 203 0.900 -19.261 43.268 -16.147 -99.200 -91.000 PHE 207 1.000 -13.418 33.291 -5.710 -99.200 -91.000 HIS 210 0.900 -13.858 31.459 6.471 -99.200 -91.000 PHE 212 1.000 -18.356 27.834 4.939 -99.200 -91.000 PHE 226 1.000 -20.599 26.482 0.204 -99.200 -91.000 HIS 227 0.900 -14.639 28.130 -6.282 -99.200 -91.000 TRP 228 1.040 -22.061 32.829 -4.785 -99.200 -91.000 TRP6 228 1.020 -24.118 31.865 -5.446 -99.200 -91.000 PHE 237 1.000 -13.770 50.817 -13.841 -99.200 -91.000 TRP 239 1.040 -4.809 54.269 -8.558 -99.200 -91.000 TRP6 239 1.020 -6.666 53.869 -7.140 -99.200 -91.000 PHE 252 1.000 -19.138 52.912 -13.647 -99.200 -91.000 PHE 258 1.000 -32.644 51.418 -9.972 -99.200 -91.000 PHE 266 1.000 -34.171 40.171 -14.953 -99.200 -91.000 TRP 269 1.040 -22.052 36.099 -9.947 -99.200 -91.000 TRP6 269 1.020 -23.581 37.904 -10.086 -99.200 -91.000 PHE 284 1.000 -5.513 18.606 -2.185 -99.200 -91.000 PHE 286 1.000 -3.414 24.218 -0.107 -99.200 -91.000 TYR 317 0.840 -29.301 51.502 -0.092 -99.200 -91.000 PHE 318 1.000 -33.027 52.703 7.342 -99.200 -91.000 PHE 326 1.000 -26.481 39.366 3.501 -99.200 -91.000 HIS 330 0.900 -28.901 34.557 9.769 -99.200 -91.000 PHE 337 1.000 -20.831 26.968 11.614 -99.200 -91.000 PHE 348 1.000 -18.640 37.487 20.337 -99.200 -91.000 TYR 350 0.840 -20.264 38.147 10.006 -99.200 -91.000 HIS 358 0.900 -33.591 45.834 15.107 -99.200 -91.000 PHE 363 1.000 -30.267 40.475 15.611 -99.200 -91.000 HIS 376 0.900 -44.197 27.140 15.096 -99.200 -91.000 PHE 387 1.000 -43.034 37.574 14.637 -99.200 -91.000 TYR 395 0.840 -42.053 25.731 31.447 -99.200 -91.000 PHE 416 1.000 -26.207 22.723 12.579 -99.200 -91.000 PHE 417 1.000 -26.842 15.911 11.101 -99.200 -91.000 PHE 436 1.000 -3.762 27.956 9.797 -99.200 -91.000 TRP 440 1.040 6.664 35.197 2.430 -99.200 -91.000 TRP6 440 1.020 6.948 34.075 4.490 -99.200 -91.000 PHE 446 1.000 -3.216 36.966 -8.037 -99.200 -91.000 TRP 447 1.040 5.128 37.861 -9.924 -99.200 -91.000 TRP6 447 1.020 4.640 40.151 -10.286 -99.200 -91.000 PHE 457 1.000 -2.850 47.023 -15.964 -99.200 -91.000 PHE 464 1.000 -1.824 56.138 -5.891 -99.200 -91.000 PHE 508 1.000 8.767 30.187 1.938 -99.200 -91.000 TYR 509 0.840 12.577 34.066 -5.129 -99.200 -91.000 HIS 510 0.900 5.547 28.569 -6.900 -99.200 -91.000 HIS 516 0.900 -8.078 30.762 -18.446 -99.200 -91.000 PHE 520 1.000 -7.141 44.172 -16.307 -99.200 -91.000 TYR 576 0.840 -19.779 66.836 -26.522 -99.200 -91.000 PHE 584 1.000 -20.136 58.018 -22.454 -99.200 -91.000 PHE 597 1.000 -14.448 65.284 -30.690 -99.200 -91.000 PHE 602 1.000 -7.377 69.254 -23.618 -99.200 -91.000 TYR 616 0.840 -18.217 71.967 -25.346 -99.200 -91.000 PHE 629 1.000 -5.051 55.464 -27.856 -99.200 -91.000 PHE 631 1.000 -8.926 57.046 -18.016 -99.200 -91.000 TYR 658 0.840 -12.268 48.242 -33.339 -99.200 -91.000 PHE 667 1.000 -18.095 52.147 -36.032 -99.200 -91.000 PHE 678 1.000 -13.893 46.483 -19.739 -99.200 -91.000 PHE 680 1.000 -8.883 46.914 -27.855 -99.200 -91.000 PHE 684 1.000 -3.244 50.581 -19.946 -99.200 -91.000