============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 95 rings ring int. center anis. iso. TYR 8 0.840 19.914 6.145 -24.350 -99.200 -91.000 PHE 23 1.000 13.488 -15.479 -21.221 -99.200 -91.000 TRP 26 1.040 11.066 -5.413 -21.527 -99.200 -91.000 TRP6 26 1.020 9.651 -7.272 -21.879 -99.200 -91.000 PHE 28 1.000 10.525 -1.017 -14.596 -99.200 -91.000 HIS 33 0.900 7.532 7.759 -15.208 -99.200 -91.000 PHE 38 1.000 8.327 -2.228 -19.798 -99.200 -91.000 HIS 39 0.900 0.320 -2.900 -24.660 -99.200 -91.000 TYR 41 0.840 3.437 -3.311 -30.447 -99.200 -91.000 PHE 58 1.000 4.517 -12.886 -23.629 -99.200 -91.000 TYR 69 0.840 9.328 -12.007 -30.359 -99.200 -91.000 TRP 89 1.040 20.130 -13.613 -29.362 -99.200 -91.000 TRP6 89 1.020 21.319 -13.631 -27.318 -99.200 -91.000 TYR 112 0.840 54.524 -14.211 -26.132 -99.200 -91.000 TYR 114 0.840 49.264 -12.282 -26.631 -99.200 -91.000 TYR 130 0.840 26.610 -1.486 -20.609 -99.200 -91.000 TRP 136 1.040 43.268 -10.221 -26.780 -99.200 -91.000 TRP6 136 1.020 42.464 -12.331 -27.495 -99.200 -91.000 HIS 146 0.900 57.646 -18.475 -11.974 -99.200 -91.000 TYR 149 0.840 63.234 -11.779 -20.210 -99.200 -91.000 TYR 158 0.840 37.197 -7.857 -30.009 -99.200 -91.000 PHE 164 1.000 40.544 -4.988 -33.565 -99.200 -91.000 TRP 166 1.040 39.420 1.014 -29.491 -99.200 -91.000 TRP6 166 1.020 40.236 0.335 -27.367 -99.200 -91.000 HIS 179 0.900 48.208 -9.954 -7.775 -99.200 -91.000 TYR 180 0.840 53.075 -7.327 -12.659 -99.200 -91.000 PHE 183 1.000 40.528 -4.379 -18.447 -99.200 -91.000 TYR 186 0.840 31.431 4.721 -14.384 -99.200 -91.000 HIS 210 0.900 48.501 8.695 -32.849 -99.200 -91.000 PHE 219 1.000 63.121 2.299 -18.745 -99.200 -91.000 TYR 232 0.840 55.224 8.160 -18.658 -99.200 -91.000 PHE 236 1.000 45.344 4.299 -23.450 -99.200 -91.000 TYR 249 0.840 50.198 4.278 -10.822 -99.200 -91.000 TRP 259 1.040 57.142 0.765 -2.734 -99.200 -91.000 TRP6 259 1.020 54.832 1.292 -2.655 -99.200 -91.000 TYR 263 0.840 64.195 -9.818 -4.429 -99.200 -91.000 PHE 270 1.000 50.837 -1.246 -9.896 -99.200 -91.000 TYR 276 0.840 29.048 7.878 -9.686 -99.200 -91.000 TYR 290 0.840 47.222 -6.036 -2.410 -99.200 -91.000 TYR 291 0.840 50.609 -8.840 -0.071 -99.200 -91.000 TYR 299 0.840 44.889 10.532 -10.546 -99.200 -91.000 PHE 301 1.000 39.226 12.399 -19.053 -99.200 -91.000 TRP 310 1.040 40.203 11.801 -2.063 -99.200 -91.000 TRP6 310 1.020 40.765 9.494 -2.017 -99.200 -91.000 PHE 312 1.000 44.558 5.863 3.677 -99.200 -91.000 HIS 319 0.900 45.690 8.373 7.009 -99.200 -91.000 TYR 322 0.840 43.224 3.585 8.278 -99.200 -91.000 HIS 328 0.900 45.756 -10.968 -3.481 -99.200 -91.000 TYR 345 0.840 43.289 -0.762 -0.914 -99.200 -91.000 HIS 352 0.900 33.058 12.053 1.922 -99.200 -91.000 TYR 358 0.840 35.905 0.253 8.357 -99.200 -91.000 HIS 364 0.900 46.008 -10.101 0.986 -99.200 -91.000 HIS 369 0.900 31.833 -12.079 -1.726 -99.200 -91.000 PHE 383 1.000 32.089 -14.098 4.750 -99.200 -91.000 HIS 386 0.900 40.013 -11.170 7.545 -99.200 -91.000 TYR 393 0.840 37.459 -12.553 14.602 -99.200 -91.000 TRP 407 1.040 28.873 -12.998 12.462 -99.200 -91.000 TRP6 407 1.020 29.745 -14.779 11.181 -99.200 -91.000 HIS 410 0.900 42.013 -19.159 15.546 -99.200 -91.000 HIS 422 0.900 17.895 -15.250 0.243 -99.200 -91.000 TYR 427 0.840 19.926 -15.302 7.565 -99.200 -91.000 TRP 433 1.040 30.243 -20.756 1.036 -99.200 -91.000 TRP6 433 1.020 28.273 -19.663 0.305 -99.200 -91.000 TYR 445 0.840 39.092 -22.981 6.393 -99.200 -91.000 PHE 448 1.000 30.145 -19.992 10.428 -99.200 -91.000 PHE 465 1.000 32.965 -13.540 -10.437 -99.200 -91.000 TRP 468 1.040 20.509 -12.465 -7.846 -99.200 -91.000 TRP6 468 1.020 21.777 -10.497 -7.459 -99.200 -91.000 TRP 469 1.040 21.667 -19.487 -15.317 -99.200 -91.000 TRP6 469 1.020 22.516 -18.229 -17.132 -99.200 -91.000 HIS 480 0.900 37.722 -23.163 -12.066 -99.200 -91.000 TRP 482 1.040 42.646 -26.291 -11.220 -99.200 -91.000 TRP6 482 1.020 43.330 -25.003 -13.079 -99.200 -91.000 TRP 494 1.040 22.657 -24.355 -0.021 -99.200 -91.000 TRP6 494 1.020 24.398 -25.883 0.439 -99.200 -91.000 PHE 505 1.000 24.528 -22.413 -19.274 -99.200 -91.000 PHE 527 1.000 22.729 -9.393 -23.765 -99.200 -91.000 TRP 530 1.040 15.225 -9.573 -12.372 -99.200 -91.000 TRP6 530 1.020 16.106 -11.176 -10.866 -99.200 -91.000 TRP 536 1.040 32.745 -18.953 -18.240 -99.200 -91.000 TRP6 536 1.020 30.475 -19.502 -17.806 -99.200 -91.000 TYR 547 0.840 27.546 -19.611 -22.714 -99.200 -91.000 HIS 551 0.900 16.459 -21.370 -15.890 -99.200 -91.000 HIS 555 0.900 10.431 -12.958 -7.964 -99.200 -91.000 PHE 557 1.000 14.247 -7.643 -8.069 -99.200 -91.000 TYR 558 0.840 13.582 1.013 -11.241 -99.200 -91.000 HIS 562 0.900 20.065 2.773 -15.725 -99.200 -91.000 TYR 566 0.840 25.332 -5.999 -11.061 -99.200 -91.000 TRP 572 1.040 34.545 -2.776 -7.622 -99.200 -91.000 TRP6 572 1.020 33.816 -4.966 -7.051 -99.200 -91.000 TYR 577 0.840 44.842 -13.213 -6.920 -99.200 -91.000 HIS 582 0.900 28.045 -9.159 -3.353 -99.200 -91.000 PHE 585 1.000 18.221 -3.847 -5.121 -99.200 -91.000 TYR 586 0.840 17.386 -9.663 1.338 -99.200 -91.000 TYR 600 0.840 23.513 13.550 -13.643 -99.200 -91.000