============================================================================= 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. HIS 3 0.900 59.937 -21.040 41.281 -99.200 -91.000 PHE 8 1.000 46.663 -18.491 40.050 -99.200 -91.000 PHE 27 1.000 38.947 -8.141 39.067 -99.200 -91.000 TYR 39 0.840 37.952 -27.666 39.195 -99.200 -91.000 HIS 41 0.900 31.856 -21.722 33.906 -99.200 -91.000 TYR 50 0.840 19.908 -18.955 32.758 -99.200 -91.000 HIS 56 0.900 26.841 -27.944 40.042 -99.200 -91.000 TYR 69 0.840 4.918 -20.999 37.289 -99.200 -91.000 TRP 73 1.040 15.352 -22.616 36.740 -99.200 -91.000 TRP6 73 1.020 16.008 -24.882 36.825 -99.200 -91.000 TRP 113 1.040 35.448 7.336 55.301 -99.200 -91.000 TRP6 113 1.020 36.720 7.569 57.286 -99.200 -91.000 PHE 119 1.000 37.803 -3.181 52.109 -99.200 -91.000 PHE 123 1.000 40.954 -7.885 50.245 -99.200 -91.000 PHE 127 1.000 36.786 -10.729 49.814 -99.200 -91.000 TYR 137 0.840 30.700 -20.445 38.673 -99.200 -91.000 PHE 141 1.000 29.125 -6.312 35.722 -99.200 -91.000 TYR 162 0.840 20.528 -16.347 43.930 -99.200 -91.000 PHE 186 1.000 38.636 -4.935 34.078 -99.200 -91.000 HIS 191 0.900 29.268 -12.659 46.044 -99.200 -91.000 TRP 207 1.040 21.773 -18.248 50.899 -99.200 -91.000 TRP6 207 1.020 21.073 -17.910 48.647 -99.200 -91.000 HIS 218 0.900 29.780 -0.030 47.750 -99.200 -91.000 PHE 228 1.000 34.046 -12.982 53.280 -99.200 -91.000 TYR 232 0.840 18.588 -9.170 48.926 -99.200 -91.000 PHE 243 1.000 29.653 0.273 37.328 -99.200 -91.000 TRP 257 1.040 27.524 10.683 34.045 -99.200 -91.000 TRP6 257 1.020 26.785 8.570 34.789 -99.200 -91.000 HIS 261 0.900 16.065 3.060 44.716 -99.200 -91.000 TYR 276 0.840 10.027 7.769 26.678 -99.200 -91.000 PHE 281 1.000 7.304 6.418 43.389 -99.200 -91.000 TRP 300 1.040 -4.892 8.667 29.707 -99.200 -91.000 TRP6 300 1.020 -3.174 10.292 29.860 -99.200 -91.000 TRP 311 1.040 23.562 4.738 35.300 -99.200 -91.000 TRP6 311 1.020 25.159 3.404 34.173 -99.200 -91.000 PHE 314 1.000 19.297 18.565 32.125 -99.200 -91.000 PHE 329 1.000 11.366 -5.209 34.219 -99.200 -91.000 PHE 330 1.000 16.802 -8.911 43.392 -99.200 -91.000 PHE 354 1.000 9.137 -16.657 40.370 -99.200 -91.000 TYR 366 0.840 -0.731 -19.088 47.113 -99.200 -91.000 TRP 367 1.040 3.322 -13.355 45.333 -99.200 -91.000 TRP6 367 1.020 4.598 -14.280 43.536 -99.200 -91.000 TRP 383 1.040 10.037 -17.470 54.128 -99.200 -91.000 TRP6 383 1.020 12.214 -16.931 54.822 -99.200 -91.000 TRP 388 1.040 2.219 -20.492 55.469 -99.200 -91.000 TRP6 388 1.020 0.472 -19.631 54.162 -99.200 -91.000 HIS 398 0.900 12.262 -12.146 54.043 -99.200 -91.000 PHE 403 1.000 9.004 -9.732 40.012 -99.200 -91.000 TRP 417 1.040 14.134 -2.599 26.266 -99.200 -91.000 TRP6 417 1.020 15.620 -3.611 27.802 -99.200 -91.000 PHE 430 1.000 12.441 13.861 43.755 -99.200 -91.000 TYR 442 0.840 4.067 18.019 47.587 -99.200 -91.000 TRP 447 1.040 16.625 21.929 39.209 -99.200 -91.000 TRP6 447 1.020 15.873 19.982 38.116 -99.200 -91.000 HIS 449 0.900 8.744 23.548 46.498 -99.200 -91.000 PHE 452 1.000 12.420 21.596 51.310 -99.200 -91.000 HIS 467 0.900 17.051 0.692 58.366 -99.200 -91.000 HIS 474 0.900 14.416 13.022 57.557 -99.200 -91.000 PHE 477 1.000 17.164 14.471 45.319 -99.200 -91.000 PHE 482 1.000 20.102 1.969 47.248 -99.200 -91.000 PHE 483 1.000 22.246 10.247 48.966 -99.200 -91.000 TYR 485 0.840 28.250 12.495 45.082 -99.200 -91.000 PHE 487 1.000 21.230 14.574 50.713 -99.200 -91.000 TYR 490 0.840 22.021 13.130 45.088 -99.200 -91.000 HIS 493 0.900 26.136 16.586 39.592 -99.200 -91.000 TRP 494 1.040 19.975 15.551 41.863 -99.200 -91.000 TRP6 494 1.020 18.024 15.268 40.559 -99.200 -91.000 HIS 499 0.900 22.610 27.580 37.309 -99.200 -91.000 PHE 509 1.000 4.282 16.749 38.298 -99.200 -91.000 HIS 510 0.900 6.396 13.731 48.148 -99.200 -91.000 TRP 513 1.040 1.785 5.462 44.455 -99.200 -91.000 TRP6 513 1.020 1.063 7.325 43.192 -99.200 -91.000 PHE 514 1.000 2.587 3.305 49.257 -99.200 -91.000 PHE 522 1.000 -2.591 1.209 51.755 -99.200 -91.000 TRP 524 1.040 -4.623 6.782 44.704 -99.200 -91.000 TRP6 524 1.020 -6.329 7.955 43.563 -99.200 -91.000 PHE 527 1.000 -1.322 -1.993 44.077 -99.200 -91.000 TRP 536 1.040 -3.340 17.766 38.098 -99.200 -91.000 TRP6 536 1.020 -1.467 18.332 39.424 -99.200 -91.000 PHE 538 1.000 0.696 13.571 28.377 -99.200 -91.000 TYR 554 0.840 1.423 26.053 41.179 -99.200 -91.000 PHE 575 1.000 -5.470 15.469 46.073 -99.200 -91.000 PHE 581 1.000 2.007 15.783 58.467 -99.200 -91.000 TRP 582 1.040 1.925 19.770 55.367 -99.200 -91.000 TRP6 582 1.020 3.781 19.043 54.114 -99.200 -91.000 TYR 592 0.840 17.731 13.986 57.111 -99.200 -91.000 TYR 603 0.840 22.153 31.747 50.641 -99.200 -91.000