============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 90 rings ring int. center anis. iso. PHE 11 1.000 0.058 18.533 142.042 -99.200 -91.000 HIS 14 0.900 5.397 12.199 143.062 -99.200 -91.000 HIS 21 0.900 3.116 23.257 141.161 -99.200 -91.000 HIS 26 0.900 8.310 28.682 140.915 -99.200 -91.000 HIS 33 0.900 8.497 25.880 132.208 -99.200 -91.000 HIS 35 0.900 10.735 17.310 138.287 -99.200 -91.000 HIS 40 0.900 7.831 8.595 137.956 -99.200 -91.000 HIS 66 0.900 11.765 33.765 138.118 -99.200 -91.000 PHE 70 1.000 21.604 32.304 133.966 -99.200 -91.000 PHE 73 1.000 24.969 32.418 139.938 -99.200 -91.000 HIS 78 0.900 35.747 40.479 133.894 -99.200 -91.000 HIS 81 0.900 42.663 41.982 141.806 -99.200 -91.000 PHE 96 1.000 47.122 29.519 155.275 -99.200 -91.000 HIS 103 0.900 44.520 21.842 156.376 -99.200 -91.000 PHE 105 1.000 42.404 25.290 153.242 -99.200 -91.000 PHE 107 1.000 50.856 20.073 149.263 -99.200 -91.000 HIS 109 0.900 42.700 29.568 151.683 -99.200 -91.000 HIS 115 0.900 28.306 33.359 145.318 -99.200 -91.000 PHE 117 1.000 34.786 32.325 136.841 -99.200 -91.000 HIS 122 0.900 35.748 20.940 145.150 -99.200 -91.000 PHE 123 1.000 34.672 19.490 139.916 -99.200 -91.000 TYR 129 0.840 38.677 16.902 143.022 -99.200 -91.000 PHE 133 1.000 38.776 16.399 137.999 -99.200 -91.000 PHE 135 1.000 39.163 26.969 134.678 -99.200 -91.000 TRP 138 1.040 47.404 28.087 131.459 -99.200 -91.000 TRP6 138 1.020 47.789 28.612 133.727 -99.200 -91.000 TRP 152 1.040 32.601 17.631 134.621 -99.200 -91.000 TRP6 152 1.020 34.870 17.524 135.278 -99.200 -91.000 PHE 168 1.000 46.426 12.626 137.571 -99.200 -91.000 HIS 188 0.900 25.378 16.964 145.783 -99.200 -91.000 TRP 192 1.040 24.622 14.232 150.189 -99.200 -91.000 TRP6 192 1.020 26.900 13.642 150.221 -99.200 -91.000 TYR 194 0.840 19.759 15.543 157.346 -99.200 -91.000 HIS 199 0.900 18.544 5.989 152.077 -99.200 -91.000 TRP 204 1.040 26.949 10.482 143.236 -99.200 -91.000 TRP6 204 1.020 28.796 9.274 142.413 -99.200 -91.000 PHE 213 1.000 29.420 13.749 144.801 -99.200 -91.000 HIS 219 0.900 24.064 22.165 135.929 -99.200 -91.000 PHE 224 1.000 18.376 22.794 142.659 -99.200 -91.000 HIS 227 0.900 15.088 31.972 145.724 -99.200 -91.000 HIS 230 0.900 8.998 20.685 143.824 -99.200 -91.000 TYR 253 0.840 19.348 34.907 163.150 -99.200 -91.000 HIS 255 0.900 25.831 33.390 170.661 -99.200 -91.000 PHE 270 1.000 11.141 16.528 150.127 -99.200 -91.000 PHE 277 1.000 17.792 9.856 149.109 -99.200 -91.000 HIS 296 0.900 30.173 32.758 151.764 -99.200 -91.000 TYR 299 0.840 34.153 23.251 155.573 -99.200 -91.000 TYR 305 0.840 44.666 12.810 162.387 -99.200 -91.000 HIS 322 0.900 29.694 19.035 163.796 -99.200 -91.000 PHE 323 1.000 27.258 23.643 157.545 -99.200 -91.000 PHE 324 1.000 33.477 22.215 164.113 -99.200 -91.000 TRP 325 1.040 24.130 27.291 163.862 -99.200 -91.000 TRP6 325 1.020 24.322 28.518 161.857 -99.200 -91.000 PHE 329 1.000 36.298 35.444 171.738 -99.200 -91.000 TYR 331 0.840 36.246 25.566 165.868 -99.200 -91.000 PHE 340 1.000 37.401 16.592 163.177 -99.200 -91.000 PHE 341 1.000 44.038 16.420 166.494 -99.200 -91.000 PHE 343 1.000 46.946 21.770 160.730 -99.200 -91.000 HIS 345 0.900 52.931 23.922 162.732 -99.200 -91.000 HIS 357 0.900 34.441 28.768 154.091 -99.200 -91.000 PHE 363 1.000 25.613 40.178 159.944 -99.200 -91.000 TRP 364 1.040 25.167 33.945 164.278 -99.200 -91.000 TRP6 364 1.020 26.004 31.845 164.918 -99.200 -91.000 HIS 368 0.900 26.374 47.185 159.957 -99.200 -91.000 HIS 379 0.900 28.569 41.141 151.134 -99.200 -91.000 TYR 391 0.840 16.897 43.032 138.729 -99.200 -91.000 HIS 394 0.900 19.043 36.665 142.932 -99.200 -91.000 HIS 411 0.900 25.653 53.512 158.104 -99.200 -91.000 TRP 414 1.040 29.652 57.954 157.164 -99.200 -91.000 TRP6 414 1.020 29.712 55.688 157.762 -99.200 -91.000 TYR 421 0.840 38.945 58.008 156.672 -99.200 -91.000 TYR 425 0.840 39.879 53.766 162.518 -99.200 -91.000 TYR 429 0.840 42.728 47.803 165.796 -99.200 -91.000 HIS 431 0.900 46.672 42.676 156.549 -99.200 -91.000 TYR 439 0.840 57.394 39.241 165.476 -99.200 -91.000 TRP 440 1.040 54.034 38.756 169.109 -99.200 -91.000 TRP6 440 1.020 55.876 38.503 170.546 -99.200 -91.000 PHE 448 1.000 56.353 23.859 169.934 -99.200 -91.000 HIS 468 0.900 50.848 25.813 167.088 -99.200 -91.000 TYR 469 0.840 42.385 23.706 169.605 -99.200 -91.000 HIS 472 0.900 45.891 27.283 163.474 -99.200 -91.000 TYR 474 0.840 40.659 31.973 170.949 -99.200 -91.000 TRP 475 1.040 46.554 33.940 162.133 -99.200 -91.000 TRP6 475 1.020 46.961 31.821 161.191 -99.200 -91.000 TRP 477 1.040 36.373 33.164 163.586 -99.200 -91.000 TRP6 477 1.020 35.338 31.128 164.138 -99.200 -91.000 TRP 478 1.040 39.618 36.731 163.968 -99.200 -91.000 TRP6 478 1.020 37.401 37.477 163.729 -99.200 -91.000 PHE 486 1.000 31.850 46.611 157.511 -99.200 -91.000 HIS 487 0.900 31.221 39.881 157.126 -99.200 -91.000