============================================================================= 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. HIS 1 0.900 5.673 49.027 67.965 -99.200 -91.000 HIS 2 0.900 8.304 45.392 61.128 -99.200 -91.000 PHE 20 1.000 4.416 54.889 58.072 -99.200 -91.000 TYR 23 0.840 -0.543 41.543 62.587 -99.200 -91.000 PHE 32 1.000 -2.123 25.532 62.639 -99.200 -91.000 TYR 33 0.840 -8.942 28.235 58.295 -99.200 -91.000 PHE 42 1.000 -11.462 16.725 59.504 -99.200 -91.000 HIS 58 0.900 15.063 11.086 75.520 -99.200 -91.000 TYR 59 0.840 8.939 5.991 79.123 -99.200 -91.000 HIS 63 0.900 12.320 4.405 79.612 -99.200 -91.000 PHE 64 1.000 8.402 0.605 75.998 -99.200 -91.000 TRP 68 1.040 14.013 0.625 71.352 -99.200 -91.000 TRP6 68 1.020 13.226 1.447 69.280 -99.200 -91.000 PHE 76 1.000 11.429 -3.968 55.833 -99.200 -91.000 TYR 84 0.840 9.640 8.670 63.719 -99.200 -91.000 TYR 91 0.840 7.834 19.377 60.437 -99.200 -91.000 TYR 99 0.840 13.200 34.918 57.500 -99.200 -91.000 HIS 102 0.900 23.933 43.175 58.472 -99.200 -91.000 TYR 103 0.840 19.453 41.849 53.833 -99.200 -91.000 TYR 105 0.840 13.917 42.713 53.921 -99.200 -91.000 TRP 108 1.040 20.357 36.984 44.551 -99.200 -91.000 TRP6 108 1.020 19.239 35.051 43.791 -99.200 -91.000 PHE 111 1.000 20.141 31.428 47.192 -99.200 -91.000 TYR 116 0.840 25.109 38.758 55.879 -99.200 -91.000 TYR 117 0.840 28.001 31.742 61.817 -99.200 -91.000 PHE 156 1.000 33.007 18.008 86.538 -99.200 -91.000 PHE 167 1.000 30.149 14.307 73.369 -99.200 -91.000 PHE 169 1.000 40.007 18.338 74.883 -99.200 -91.000 PHE 170 1.000 34.365 13.327 66.682 -99.200 -91.000 HIS 173 0.900 39.825 18.214 65.002 -99.200 -91.000 PHE 174 1.000 31.213 17.249 63.156 -99.200 -91.000 HIS 176 0.900 35.967 25.565 67.682 -99.200 -91.000 PHE 178 1.000 29.784 22.170 61.854 -99.200 -91.000 PHE 179 1.000 28.705 25.718 65.030 -99.200 -91.000 HIS 183 0.900 35.231 36.083 66.808 -99.200 -91.000 PHE 189 1.000 28.640 39.651 58.457 -99.200 -91.000 HIS 195 0.900 27.537 28.773 55.262 -99.200 -91.000 HIS 201 0.900 37.991 19.624 60.766 -99.200 -91.000 TYR 203 0.840 41.767 17.194 53.902 -99.200 -91.000 HIS 211 0.900 47.373 23.705 45.667 -99.200 -91.000 PHE 216 1.000 51.087 20.255 46.064 -99.200 -91.000 TYR 223 0.840 55.358 12.677 56.922 -99.200 -91.000 TYR 231 0.840 53.699 14.171 67.598 -99.200 -91.000 TYR 244 0.840 50.753 27.638 67.458 -99.200 -91.000 HIS 247 0.900 54.264 32.362 75.648 -99.200 -91.000 PHE 254 1.000 53.007 20.191 66.797 -99.200 -91.000 PHE 261 1.000 41.051 22.638 64.998 -99.200 -91.000 TYR 270 0.840 39.518 13.842 68.743 -99.200 -91.000 TRP 274 1.040 39.983 13.540 62.437 -99.200 -91.000 TRP6 274 1.020 38.696 12.033 61.134 -99.200 -91.000 HIS 278 0.900 44.942 13.068 53.111 -99.200 -91.000 HIS 289 0.900 42.357 3.011 42.007 -99.200 -91.000 TRP 292 1.040 43.629 6.563 40.440 -99.200 -91.000 TRP6 292 1.020 42.101 6.719 42.250 -99.200 -91.000 PHE 298 1.000 44.245 17.039 49.218 -99.200 -91.000 TYR 317 0.840 29.422 14.555 68.573 -99.200 -91.000 HIS 320 0.900 28.075 9.662 74.964 -99.200 -91.000 TYR 324 0.840 17.356 8.576 70.543 -99.200 -91.000 HIS 325 0.900 17.959 1.120 75.878 -99.200 -91.000 PHE 326 1.000 17.089 2.965 65.397 -99.200 -91.000 PHE 330 1.000 26.872 8.418 56.327 -99.200 -91.000 PHE 336 1.000 20.484 7.516 47.435 -99.200 -91.000 PHE 340 1.000 18.191 15.771 53.215 -99.200 -91.000 TYR 342 0.840 20.839 14.552 48.748 -99.200 -91.000 PHE 350 1.000 24.199 22.864 64.407 -99.200 -91.000 TYR 354 0.840 27.520 21.407 68.576 -99.200 -91.000 HIS 355 0.900 28.778 29.444 71.663 -99.200 -91.000 TRP 356 1.040 26.564 21.827 73.422 -99.200 -91.000 TRP6 356 1.020 26.669 19.815 72.182 -99.200 -91.000 HIS 357 0.900 32.333 27.451 75.683 -99.200 -91.000 PHE 364 1.000 41.452 20.738 80.293 -99.200 -91.000 TYR 371 0.840 49.466 18.574 82.508 -99.200 -91.000 PHE 373 1.000 39.854 25.427 81.753 -99.200 -91.000 PHE 376 1.000 44.888 20.483 78.201 -99.200 -91.000 TYR 378 0.840 47.364 30.113 75.199 -99.200 -91.000 HIS 386 0.900 51.671 13.472 80.178 -99.200 -91.000 PHE 391 1.000 47.303 14.783 75.475 -99.200 -91.000 PHE 395 1.000 42.487 14.466 77.038 -99.200 -91.000 TYR 429 0.840 20.642 34.450 68.298 -99.200 -91.000 TYR 435 0.840 15.349 31.357 68.071 -99.200 -91.000 PHE 439 1.000 14.142 24.809 65.341 -99.200 -91.000 TYR 444 0.840 10.304 25.107 78.990 -99.200 -91.000 PHE 447 1.000 11.325 33.329 84.102 -99.200 -91.000 TYR 464 0.840 16.252 36.704 81.502 -99.200 -91.000 TYR 473 0.840 24.996 30.598 76.191 -99.200 -91.000 PHE 487 1.000 23.299 18.178 74.903 -99.200 -91.000 PHE 498 1.000 19.398 24.876 63.468 -99.200 -91.000 TYR 513 0.840 29.458 14.339 44.505 -99.200 -91.000 TRP 514 1.040 25.920 6.034 49.578 -99.200 -91.000 TRP6 514 1.020 27.592 6.587 51.156 -99.200 -91.000 PHE 519 1.000 32.754 7.871 48.559 -99.200 -91.000 PHE 525 1.000 30.140 3.182 48.960 -99.200 -91.000 PHE 546 1.000 37.156 0.618 75.124 -99.200 -91.000 PHE 549 1.000 32.974 10.067 70.447 -99.200 -91.000