============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 97 rings ring int. center anis. iso. HIS 1 0.900 -25.836 13.845 7.965 -99.200 -91.000 HIS 3 0.900 -19.582 21.807 4.639 -99.200 -91.000 TYR 20 0.840 -5.452 11.370 10.108 -99.200 -91.000 TYR 24 0.840 -3.449 8.950 15.012 -99.200 -91.000 PHE 34 1.000 4.965 10.409 11.564 -99.200 -91.000 TRP 35 1.040 6.835 12.201 15.896 -99.200 -91.000 TRP6 35 1.020 6.055 14.135 14.764 -99.200 -91.000 TRP 44 1.040 17.722 18.051 12.556 -99.200 -91.000 TRP6 44 1.020 17.327 18.250 14.873 -99.200 -91.000 TYR 48 0.840 16.878 13.642 14.344 -99.200 -91.000 PHE 56 1.000 3.183 12.979 29.068 -99.200 -91.000 TRP 65 1.040 9.554 14.632 21.775 -99.200 -91.000 TRP6 65 1.020 8.701 12.912 20.385 -99.200 -91.000 TYR 66 0.840 13.277 15.147 16.548 -99.200 -91.000 HIS 81 0.900 13.866 28.471 4.071 -99.200 -91.000 TRP 93 1.040 4.187 45.723 8.828 -99.200 -91.000 TRP6 93 1.020 4.187 48.048 8.389 -99.200 -91.000 HIS 103 0.900 5.204 42.802 -1.069 -99.200 -91.000 TYR 106 0.840 12.298 33.194 3.367 -99.200 -91.000 HIS 110 0.900 21.288 35.694 6.426 -99.200 -91.000 PHE 116 1.000 17.830 43.560 17.705 -99.200 -91.000 TYR 134 0.840 4.678 46.346 26.340 -99.200 -91.000 HIS 155 0.900 11.198 34.567 21.514 -99.200 -91.000 PHE 159 1.000 -2.075 41.680 23.470 -99.200 -91.000 PHE 162 1.000 -0.666 40.548 29.132 -99.200 -91.000 HIS 212 0.900 22.177 49.099 27.987 -99.200 -91.000 TRP 225 1.040 16.884 58.202 25.044 -99.200 -91.000 TRP6 225 1.020 15.767 56.600 23.697 -99.200 -91.000 TRP 232 1.040 16.691 56.993 19.678 -99.200 -91.000 TRP6 232 1.020 14.333 56.872 19.820 -99.200 -91.000 TRP 233 1.040 15.680 48.333 15.141 -99.200 -91.000 TRP6 233 1.020 15.006 46.253 16.030 -99.200 -91.000 HIS 244 0.900 25.570 35.632 14.541 -99.200 -91.000 PHE 256 1.000 8.317 29.935 22.189 -99.200 -91.000 TYR 259 0.840 6.272 34.950 32.278 -99.200 -91.000 HIS 272 0.900 6.543 25.321 23.601 -99.200 -91.000 TYR 277 0.840 8.134 26.129 18.717 -99.200 -91.000 TYR 280 0.840 3.368 18.770 16.889 -99.200 -91.000 PHE 285 1.000 2.946 27.076 7.058 -99.200 -91.000 TYR 287 0.840 2.830 16.575 6.371 -99.200 -91.000 PHE 289 1.000 -2.605 26.783 8.618 -99.200 -91.000 TYR 291 0.840 4.322 26.706 1.774 -99.200 -91.000 HIS 292 0.900 0.515 22.110 -2.525 -99.200 -91.000 TYR 297 0.840 0.042 30.944 7.279 -99.200 -91.000 TRP 298 1.040 -3.098 38.104 7.499 -99.200 -91.000 TRP6 298 1.020 -5.051 39.282 6.852 -99.200 -91.000 TRP 305 1.040 -2.204 36.989 22.069 -99.200 -91.000 TRP6 305 1.020 -1.970 37.216 24.422 -99.200 -91.000 HIS 309 0.900 5.656 33.636 20.543 -99.200 -91.000 TYR 311 0.840 0.993 26.634 13.947 -99.200 -91.000 TYR 314 0.840 10.058 31.323 16.056 -99.200 -91.000 PHE 326 1.000 -4.305 44.388 9.164 -99.200 -91.000 TRP 332 1.040 -10.081 52.065 12.033 -99.200 -91.000 TRP6 332 1.020 -8.281 53.052 10.872 -99.200 -91.000 HIS 345 0.900 -0.450 42.751 0.740 -99.200 -91.000 TYR 351 0.840 -4.365 29.303 12.287 -99.200 -91.000 TRP 391 1.040 -16.587 25.250 10.505 -99.200 -91.000 TRP6 391 1.020 -17.294 24.529 8.354 -99.200 -91.000 TRP 393 1.040 -21.372 35.332 7.673 -99.200 -91.000 TRP6 393 1.020 -19.254 36.390 7.755 -99.200 -91.000 TYR 394 0.840 -13.249 31.605 8.482 -99.200 -91.000 TRP 395 1.040 -17.273 25.707 3.647 -99.200 -91.000 TRP6 395 1.020 -19.260 25.426 2.385 -99.200 -91.000 TRP 409 1.040 -8.040 22.128 21.932 -99.200 -91.000 TRP6 409 1.020 -6.622 20.407 22.722 -99.200 -91.000 TRP 410 1.040 -2.898 25.391 18.280 -99.200 -91.000 TRP6 410 1.020 -0.912 26.624 18.699 -99.200 -91.000 PHE 417 1.000 -2.065 24.274 13.534 -99.200 -91.000 PHE 437 1.000 -0.046 16.948 12.492 -99.200 -91.000 PHE 438 1.000 -0.029 12.801 10.187 -99.200 -91.000 HIS 450 0.900 -13.434 5.809 37.246 -99.200 -91.000 TRP 466 1.040 2.653 17.436 21.593 -99.200 -91.000 TRP6 466 1.020 1.658 16.990 23.693 -99.200 -91.000 PHE 474 1.000 12.853 31.430 33.647 -99.200 -91.000 HIS 477 0.900 10.287 19.481 35.135 -99.200 -91.000 PHE 480 1.000 5.867 20.857 32.307 -99.200 -91.000 TYR 484 0.840 0.429 22.561 32.466 -99.200 -91.000 PHE 485 1.000 2.816 16.466 32.415 -99.200 -91.000 PHE 488 1.000 -8.166 13.869 35.155 -99.200 -91.000 TYR 492 0.840 -0.902 18.775 28.524 -99.200 -91.000 PHE 493 1.000 -7.545 18.317 33.107 -99.200 -91.000 TYR 505 0.840 -14.824 13.833 12.027 -99.200 -91.000 TYR 506 0.840 -11.205 13.275 20.486 -99.200 -91.000 TRP 507 1.040 -18.218 17.227 17.713 -99.200 -91.000 TRP6 507 1.020 -19.320 18.714 16.228 -99.200 -91.000 HIS 521 0.900 -7.233 38.691 24.016 -99.200 -91.000 HIS 535 0.900 -10.456 50.049 44.435 -99.200 -91.000 HIS 548 0.900 -20.204 39.795 24.796 -99.200 -91.000 TYR 556 0.840 -22.247 38.741 36.786 -99.200 -91.000 TYR 558 0.840 -21.651 36.988 41.446 -99.200 -91.000 HIS 563 0.900 -18.957 47.568 58.544 -99.200 -91.000 TYR 572 0.840 -20.306 49.016 36.729 -99.200 -91.000 TRP 578 1.040 -7.393 48.058 41.106 -99.200 -91.000 TRP6 578 1.020 -5.838 49.471 42.207 -99.200 -91.000 HIS 593 0.900 -24.461 40.510 41.659 -99.200 -91.000 TRP 594 1.040 -21.568 47.839 42.786 -99.200 -91.000 TRP6 594 1.020 -19.215 48.027 42.640 -99.200 -91.000