============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 87 rings ring int. center anis. iso. TRP 15 1.040 19.894 92.087 -6.465 -99.200 -91.000 TRP6 15 1.020 21.422 93.511 -7.578 -99.200 -91.000 TYR 20 0.840 9.456 97.615 -14.716 -99.200 -91.000 PHE 25 1.000 12.746 105.579 -15.958 -99.200 -91.000 PHE 49 1.000 -1.165 87.899 -8.252 -99.200 -91.000 HIS 54 0.900 1.366 91.427 -18.378 -99.200 -91.000 PHE 55 1.000 10.396 92.106 -13.073 -99.200 -91.000 PHE 56 1.000 10.477 86.688 -14.610 -99.200 -91.000 TYR 58 0.840 9.252 97.484 -19.003 -99.200 -91.000 TRP 66 1.040 12.911 83.576 -16.526 -99.200 -91.000 TRP6 66 1.020 11.666 82.894 -14.631 -99.200 -91.000 TYR 74 0.840 6.181 75.646 -16.841 -99.200 -91.000 PHE 80 1.000 -6.912 78.198 -1.639 -99.200 -91.000 TRP 83 1.040 -8.129 75.729 3.037 -99.200 -91.000 TRP6 83 1.020 -7.448 77.702 4.144 -99.200 -91.000 TYR 89 0.840 -8.853 67.322 -4.580 -99.200 -91.000 PHE 90 1.000 -11.538 75.537 -3.348 -99.200 -91.000 TYR 91 0.840 -6.537 71.393 -8.492 -99.200 -91.000 HIS 92 0.900 -7.842 81.652 -6.932 -99.200 -91.000 PHE 94 1.000 -2.136 81.671 -11.893 -99.200 -91.000 PHE 103 1.000 -27.613 85.212 -16.853 -99.200 -91.000 TRP 108 1.040 -25.125 79.286 -18.054 -99.200 -91.000 TRP6 108 1.020 -27.431 79.081 -18.525 -99.200 -91.000 TRP 109 1.040 -21.219 73.424 -10.973 -99.200 -91.000 TRP6 109 1.020 -21.228 73.809 -8.646 -99.200 -91.000 PHE 115 1.000 -16.858 77.142 -9.596 -99.200 -91.000 TYR 120 0.840 -12.436 77.712 -12.999 -99.200 -91.000 HIS 123 0.900 -10.597 69.605 -10.522 -99.200 -91.000 PHE 140 1.000 -3.448 75.085 -21.277 -99.200 -91.000 PHE 154 1.000 1.175 83.116 -20.312 -99.200 -91.000 TYR 156 0.840 3.089 79.229 -18.234 -99.200 -91.000 TYR 158 0.840 7.138 81.535 -14.956 -99.200 -91.000 HIS 159 0.900 4.776 76.405 -8.123 -99.200 -91.000 PHE 160 1.000 10.334 83.111 -8.743 -99.200 -91.000 TYR 168 0.840 18.480 85.385 -15.115 -99.200 -91.000 TYR 172 0.840 17.991 92.396 -17.218 -99.200 -91.000 HIS 180 0.900 26.179 93.540 -5.689 -99.200 -91.000 HIS 187 0.900 23.323 108.267 10.779 -99.200 -91.000 TRP 195 1.040 12.213 115.691 1.684 -99.200 -91.000 TRP6 195 1.020 11.687 115.443 -0.595 -99.200 -91.000 HIS 200 0.900 26.076 108.787 6.717 -99.200 -91.000 HIS 204 0.900 32.115 99.549 -0.216 -99.200 -91.000 PHE 212 1.000 18.569 108.055 -0.668 -99.200 -91.000 PHE 218 1.000 8.276 90.343 7.276 -99.200 -91.000 PHE 231 1.000 3.169 97.218 8.879 -99.200 -91.000 PHE 234 1.000 -3.611 94.833 6.400 -99.200 -91.000 TYR 259 0.840 -1.547 70.849 -7.803 -99.200 -91.000 TRP 269 1.040 -2.316 79.404 5.304 -99.200 -91.000 TRP6 269 1.020 -0.973 79.242 3.353 -99.200 -91.000 TRP 271 1.040 5.124 77.207 1.556 -99.200 -91.000 TRP6 271 1.020 5.782 78.674 3.303 -99.200 -91.000 PHE 276 1.000 14.305 70.121 -12.963 -99.200 -91.000 TYR 283 0.840 0.865 74.808 11.004 -99.200 -91.000 TYR 285 0.840 3.220 79.047 13.917 -99.200 -91.000 PHE 289 1.000 -6.643 80.638 18.313 -99.200 -91.000 HIS 314 0.900 10.419 77.418 14.238 -99.200 -91.000 TRP 326 1.040 7.467 108.664 -2.909 -99.200 -91.000 TRP6 326 1.020 7.277 108.569 -5.273 -99.200 -91.000 PHE 339 1.000 4.325 88.518 4.315 -99.200 -91.000 PHE 349 1.000 -0.636 92.125 -7.390 -99.200 -91.000 PHE 350 1.000 0.534 92.675 -1.940 -99.200 -91.000 HIS 353 0.900 -0.078 97.710 -9.217 -99.200 -91.000 HIS 361 0.900 1.686 106.617 -10.033 -99.200 -91.000 PHE 362 1.000 12.068 107.651 -11.539 -99.200 -91.000 TRP 367 1.040 11.762 115.162 -5.595 -99.200 -91.000 TRP6 367 1.020 11.918 112.848 -5.145 -99.200 -91.000 TYR 375 0.840 4.070 104.279 -5.629 -99.200 -91.000 HIS 381 0.900 -7.964 102.314 -3.168 -99.200 -91.000 PHE 389 1.000 -9.229 86.479 -3.277 -99.200 -91.000 HIS 393 0.900 -8.915 83.217 0.244 -99.200 -91.000 TYR 394 0.840 -7.673 82.483 7.367 -99.200 -91.000 TYR 404 0.840 -6.345 79.419 12.925 -99.200 -91.000 TRP 405 1.040 -9.236 75.675 11.295 -99.200 -91.000 TRP6 405 1.020 -9.040 77.052 9.384 -99.200 -91.000 HIS 427 0.900 -27.013 88.773 -6.078 -99.200 -91.000 TYR 435 0.840 -10.683 96.975 -2.385 -99.200 -91.000 TYR 437 0.840 -11.118 102.449 -5.624 -99.200 -91.000 TYR 438 0.840 -4.461 95.626 -10.578 -99.200 -91.000 HIS 439 0.900 -8.919 93.236 -5.668 -99.200 -91.000 PHE 441 1.000 -5.875 87.460 -5.997 -99.200 -91.000 TYR 444 0.840 -10.307 83.945 -12.654 -99.200 -91.000 TRP 446 1.040 -12.753 89.078 -5.121 -99.200 -91.000 TRP6 446 1.020 -13.221 89.973 -2.984 -99.200 -91.000 HIS 466 0.900 -38.563 83.305 -16.279 -99.200 -91.000 PHE 476 1.000 -21.489 73.383 -16.702 -99.200 -91.000 TYR 494 0.840 11.789 65.895 -13.531 -99.200 -91.000 TYR 496 0.840 8.294 72.567 -21.676 -99.200 -91.000