============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. HIS 1 0.900 25.907 -18.078 27.653 -99.200 -91.000 HIS 2 0.900 30.032 -14.161 23.758 -99.200 -91.000 TYR 5 0.840 21.877 -11.152 12.506 -99.200 -91.000 TRP 7 1.040 16.569 -13.591 14.393 -99.200 -91.000 TRP6 7 1.020 16.993 -11.823 12.891 -99.200 -91.000 HIS 34 0.900 15.085 -25.107 -21.556 -99.200 -91.000 HIS 35 0.900 10.620 -18.144 -21.150 -99.200 -91.000 TYR 39 0.840 15.906 -18.842 -7.690 -99.200 -91.000 PHE 55 1.000 26.794 -18.428 12.736 -99.200 -91.000 HIS 64 0.900 51.419 -18.756 14.843 -99.200 -91.000 TYR 65 0.840 43.385 -12.113 16.347 -99.200 -91.000 HIS 96 0.900 17.638 4.999 -9.583 -99.200 -91.000 PHE 102 1.000 15.230 10.953 10.954 -99.200 -91.000 TYR 104 0.840 17.600 13.689 4.204 -99.200 -91.000 HIS 119 0.900 18.642 13.690 9.295 -99.200 -91.000 HIS 121 0.900 26.340 20.617 7.953 -99.200 -91.000 TRP 124 1.040 30.517 15.671 11.904 -99.200 -91.000 TRP6 124 1.020 31.716 13.787 11.089 -99.200 -91.000 PHE 146 1.000 21.110 -15.821 -6.651 -99.200 -91.000 PHE 158 1.000 18.846 0.000 4.361 -99.200 -91.000 TYR 172 0.840 35.532 7.801 -0.805 -99.200 -91.000 TYR 187 0.840 42.152 -3.797 -0.904 -99.200 -91.000 PHE 189 1.000 37.161 -5.803 -3.080 -99.200 -91.000 TYR 191 0.840 45.982 -6.931 -7.715 -99.200 -91.000 PHE 199 1.000 48.837 -11.277 -6.483 -99.200 -91.000 TRP 204 1.040 49.935 -22.333 -10.980 -99.200 -91.000 TRP6 204 1.020 48.633 -23.321 -9.281 -99.200 -91.000 PHE 213 1.000 44.127 -23.035 1.082 -99.200 -91.000 TYR 215 0.840 38.321 -21.192 5.291 -99.200 -91.000 PHE 220 1.000 34.611 -12.684 6.907 -99.200 -91.000 TYR 236 0.840 38.313 0.993 10.548 -99.200 -91.000 TYR 257 0.840 30.939 1.405 11.278 -99.200 -91.000 TYR 272 0.840 20.993 -4.903 19.869 -99.200 -91.000 TYR 292 0.840 46.800 -9.546 5.307 -99.200 -91.000 PHE 335 1.000 43.627 -21.315 5.974 -99.200 -91.000 TYR 342 0.840 42.911 -17.517 14.455 -99.200 -91.000 TYR 354 0.840 47.788 -30.603 -5.624 -99.200 -91.000 HIS 370 0.900 45.925 -20.540 -28.084 -99.200 -91.000 TYR 378 0.840 48.172 -18.073 -18.967 -99.200 -91.000 TYR 379 0.840 39.600 -16.353 -21.022 -99.200 -91.000 TRP 393 1.040 14.263 -9.587 -13.209 -99.200 -91.000 TRP6 393 1.020 12.992 -11.213 -12.053 -99.200 -91.000 HIS 398 0.900 13.832 -0.768 -19.041 -99.200 -91.000 TRP 404 1.040 22.490 -5.170 -19.678 -99.200 -91.000 TRP6 404 1.020 23.750 -3.862 -21.172 -99.200 -91.000 TYR 411 0.840 33.322 -12.520 -15.481 -99.200 -91.000 TRP 416 1.040 31.106 -16.478 -20.308 -99.200 -91.000 TRP6 416 1.020 30.176 -14.757 -18.987 -99.200 -91.000 HIS 424 0.900 19.247 -10.461 -25.542 -99.200 -91.000 PHE 425 1.000 21.374 -7.423 -22.187 -99.200 -91.000 PHE 426 1.000 26.982 -2.482 -27.911 -99.200 -91.000 TYR 444 0.840 36.933 -5.094 -8.139 -99.200 -91.000 TYR 448 0.840 32.634 2.578 -11.002 -99.200 -91.000 HIS 463 0.900 38.932 -7.343 -19.578 -99.200 -91.000 PHE 468 1.000 38.235 -4.782 -28.115 -99.200 -91.000 HIS 471 0.900 42.812 -17.631 -32.367 -99.200 -91.000 TYR 473 0.840 37.483 -17.944 -26.151 -99.200 -91.000 TRP 496 1.040 23.578 -16.494 -29.094 -99.200 -91.000 TRP6 496 1.020 22.265 -14.630 -28.496 -99.200 -91.000 HIS 498 0.900 21.966 -15.236 -39.736 -99.200 -91.000 TYR 520 0.840 38.785 -1.368 -32.336 -99.200 -91.000 PHE 522 1.000 28.830 -6.772 -31.638 -99.200 -91.000 TRP 524 1.040 32.462 -11.771 -31.735 -99.200 -91.000 TRP6 524 1.020 30.598 -13.135 -32.241 -99.200 -91.000 TRP 546 1.040 36.210 3.088 -13.613 -99.200 -91.000 TRP6 546 1.020 35.211 1.496 -15.048 -99.200 -91.000 PHE 547 1.000 38.852 -2.070 -12.401 -99.200 -91.000 TYR 551 0.840 34.717 1.984 -2.319 -99.200 -91.000 TYR 557 0.840 26.514 7.875 -9.304 -99.200 -91.000 HIS 558 0.900 33.706 5.788 -7.365 -99.200 -91.000