============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 80 rings ring int. center anis. iso. TRP 8 1.040 -8.296 13.799 -23.896 -99.200 -91.000 TRP6 8 1.020 -6.774 14.356 -22.177 -99.200 -91.000 PHE 20 1.000 -19.710 13.296 -24.997 -99.200 -91.000 TRP 22 1.040 -11.962 11.839 -17.378 -99.200 -91.000 TRP6 22 1.020 -10.224 12.481 -18.841 -99.200 -91.000 PHE 63 1.000 -0.341 9.787 -35.737 -99.200 -91.000 TYR 65 0.840 9.173 13.930 -36.917 -99.200 -91.000 TYR 72 0.840 -0.307 20.101 -37.488 -99.200 -91.000 TYR 82 0.840 2.965 2.581 -21.026 -99.200 -91.000 HIS 91 0.900 12.762 5.467 -20.477 -99.200 -91.000 TYR 92 0.840 9.895 -0.052 -26.333 -99.200 -91.000 TYR 93 0.840 16.853 2.592 -22.797 -99.200 -91.000 PHE 104 1.000 27.913 -9.057 -36.712 -99.200 -91.000 HIS 116 0.900 14.646 -6.128 -39.713 -99.200 -91.000 TRP 125 1.040 10.672 -0.864 -41.358 -99.200 -91.000 TRP6 125 1.020 11.716 -2.309 -42.901 -99.200 -91.000 PHE 135 1.000 26.092 2.740 -42.112 -99.200 -91.000 TRP 138 1.040 15.035 4.463 -50.283 -99.200 -91.000 TRP6 138 1.020 14.029 5.838 -48.651 -99.200 -91.000 PHE 152 1.000 22.954 -2.738 -44.960 -99.200 -91.000 PHE 153 1.000 19.967 -5.996 -42.660 -99.200 -91.000 PHE 166 1.000 9.741 -4.839 -51.804 -99.200 -91.000 PHE 183 1.000 2.654 -6.710 -38.482 -99.200 -91.000 TYR 189 0.840 12.250 -17.411 -36.803 -99.200 -91.000 PHE 190 1.000 3.570 -10.359 -35.130 -99.200 -91.000 TYR 192 0.840 8.922 -5.758 -28.763 -99.200 -91.000 PHE 196 1.000 16.727 -13.159 -27.621 -99.200 -91.000 PHE 208 1.000 18.462 -4.575 -36.648 -99.200 -91.000 PHE 215 1.000 18.445 -7.940 -19.428 -99.200 -91.000 TYR 227 0.840 21.918 -14.753 -27.307 -99.200 -91.000 PHE 242 1.000 18.986 -1.935 -20.317 -99.200 -91.000 HIS 246 0.900 20.153 3.851 -25.635 -99.200 -91.000 HIS 253 0.900 1.063 5.128 -26.955 -99.200 -91.000 TRP 268 1.040 0.250 17.500 -12.868 -99.200 -91.000 TRP6 268 1.020 0.912 15.330 -13.515 -99.200 -91.000 PHE 278 1.000 -13.392 9.414 -11.487 -99.200 -91.000 PHE 286 1.000 -14.369 7.134 -16.377 -99.200 -91.000 PHE 289 1.000 -4.665 5.246 -16.381 -99.200 -91.000 PHE 300 1.000 -5.881 9.142 -20.641 -99.200 -91.000 PHE 307 1.000 -2.438 10.008 -17.122 -99.200 -91.000 TYR 319 0.840 7.880 12.000 -24.381 -99.200 -91.000 TYR 324 0.840 10.751 6.995 -31.966 -99.200 -91.000 PHE 325 1.000 13.627 15.283 -33.890 -99.200 -91.000 TRP 347 1.040 31.699 24.917 -32.068 -99.200 -91.000 TRP6 347 1.020 33.148 23.063 -31.869 -99.200 -91.000 TRP 361 1.040 36.506 26.586 -37.663 -99.200 -91.000 TRP6 361 1.020 35.711 25.412 -35.780 -99.200 -91.000 TYR 398 0.840 27.830 25.318 -18.381 -99.200 -91.000 TYR 400 0.840 26.866 16.054 -12.732 -99.200 -91.000 TYR 415 0.840 42.958 24.998 -20.456 -99.200 -91.000 TYR 435 0.840 40.433 25.516 -15.320 -99.200 -91.000 TRP 450 1.040 37.966 30.804 2.502 -99.200 -91.000 TRP6 450 1.020 36.793 30.947 0.457 -99.200 -91.000 HIS 460 0.900 29.895 34.028 -7.686 -99.200 -91.000 TRP 469 1.040 27.209 28.040 -8.821 -99.200 -91.000 TRP6 469 1.020 26.342 30.085 -8.024 -99.200 -91.000 PHE 477 1.000 25.708 22.417 0.628 -99.200 -91.000 PHE 485 1.000 24.438 26.793 -3.023 -99.200 -91.000 TYR 488 0.840 26.688 29.907 0.459 -99.200 -91.000 PHE 489 1.000 30.008 35.182 -1.895 -99.200 -91.000 TYR 525 0.840 30.421 43.954 -14.462 -99.200 -91.000 TYR 526 0.840 29.153 34.134 -19.969 -99.200 -91.000 TYR 528 0.840 37.477 31.219 -17.106 -99.200 -91.000 PHE 532 1.000 40.997 41.181 -13.602 -99.200 -91.000 PHE 544 1.000 34.354 33.518 -5.387 -99.200 -91.000 TRP 562 1.040 37.358 46.402 -19.424 -99.200 -91.000 TRP6 562 1.020 38.320 44.733 -18.063 -99.200 -91.000 PHE 571 1.000 43.322 43.695 -9.975 -99.200 -91.000 HIS 590 0.900 45.874 25.472 -5.842 -99.200 -91.000 HIS 597 0.900 36.552 25.432 -19.740 -99.200 -91.000 HIS 615 0.900 41.864 19.550 -42.649 -99.200 -91.000 PHE 620 1.000 41.656 27.661 -40.510 -99.200 -91.000 PHE 631 1.000 39.114 31.534 -37.478 -99.200 -91.000 PHE 634 1.000 42.752 26.158 -30.568 -99.200 -91.000 PHE 643 1.000 37.446 25.467 -29.774 -99.200 -91.000 HIS 654 0.900 46.411 10.444 -23.563 -99.200 -91.000 TYR 659 0.840 28.756 11.851 -16.368 -99.200 -91.000 TYR 662 0.840 37.695 15.783 -19.307 -99.200 -91.000 TYR 667 0.840 34.023 19.073 -11.107 -99.200 -91.000 PHE 688 1.000 9.941 12.863 -17.804 -99.200 -91.000