============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 73 rings ring int. center anis. iso. HIS 13 0.900 32.340 5.948 -0.464 -99.200 -91.000 PHE 28 1.000 13.629 -9.473 9.680 -99.200 -91.000 PHE 30 1.000 11.566 -4.242 7.944 -99.200 -91.000 TYR 39 0.840 15.362 1.706 0.906 -99.200 -91.000 PHE 40 1.000 15.839 -7.934 5.207 -99.200 -91.000 HIS 51 0.900 13.971 0.817 17.810 -99.200 -91.000 HIS 60 0.900 24.840 -3.594 -1.780 -99.200 -91.000 PHE 75 1.000 16.400 5.280 20.724 -99.200 -91.000 PHE 79 1.000 23.199 3.269 28.501 -99.200 -91.000 HIS 96 0.900 13.871 2.675 24.476 -99.200 -91.000 HIS 113 0.900 29.289 -0.256 43.398 -99.200 -91.000 PHE 115 1.000 29.209 -0.024 38.589 -99.200 -91.000 TRP 120 1.040 18.642 -0.855 38.623 -99.200 -91.000 TRP6 120 1.020 17.573 -0.322 36.590 -99.200 -91.000 HIS 128 0.900 26.733 3.556 16.180 -99.200 -91.000 PHE 136 1.000 26.336 -0.327 18.762 -99.200 -91.000 TYR 137 0.840 33.900 -0.480 26.207 -99.200 -91.000 TYR 143 0.840 26.016 1.208 43.494 -99.200 -91.000 PHE 146 1.000 20.720 -3.134 47.425 -99.200 -91.000 HIS 150 0.900 12.722 -4.502 49.475 -99.200 -91.000 PHE 151 1.000 13.330 1.825 50.261 -99.200 -91.000 TRP 154 1.040 10.465 6.513 45.491 -99.200 -91.000 TRP6 154 1.020 9.639 4.370 46.103 -99.200 -91.000 TRP 155 1.040 17.433 4.995 46.123 -99.200 -91.000 TRP6 155 1.020 17.079 7.122 47.089 -99.200 -91.000 HIS 161 0.900 13.397 11.428 34.019 -99.200 -91.000 PHE 190 1.000 -4.473 37.023 57.602 -99.200 -91.000 PHE 206 1.000 -9.493 39.248 58.416 -99.200 -91.000 TRP 227 1.040 14.794 34.220 57.184 -99.200 -91.000 TRP6 227 1.020 12.461 34.326 57.471 -99.200 -91.000 PHE 243 1.000 8.352 24.378 38.580 -99.200 -91.000 TYR 246 0.840 5.501 18.460 46.158 -99.200 -91.000 PHE 250 1.000 12.642 10.955 48.447 -99.200 -91.000 PHE 293 1.000 -0.265 41.613 45.255 -99.200 -91.000 PHE 294 1.000 -1.284 44.510 53.074 -99.200 -91.000 TYR 306 0.840 -7.203 21.325 51.964 -99.200 -91.000 TRP 312 1.040 -18.073 24.355 60.803 -99.200 -91.000 TRP6 312 1.020 -19.468 24.571 62.706 -99.200 -91.000 TRP 319 1.040 -12.366 20.399 64.148 -99.200 -91.000 TRP6 319 1.020 -12.746 22.276 62.772 -99.200 -91.000 TRP 343 1.040 -16.260 36.988 37.797 -99.200 -91.000 TRP6 343 1.020 -14.446 36.434 36.361 -99.200 -91.000 HIS 345 0.900 -21.207 27.741 35.207 -99.200 -91.000 HIS 347 0.900 -18.675 37.055 33.719 -99.200 -91.000 PHE 351 1.000 -9.149 20.085 33.620 -99.200 -91.000 TYR 357 0.840 -6.627 7.814 39.897 -99.200 -91.000 PHE 359 1.000 1.030 5.410 42.851 -99.200 -91.000 PHE 403 1.000 9.682 43.642 34.433 -99.200 -91.000 TYR 406 0.840 2.284 38.065 33.917 -99.200 -91.000 HIS 409 0.900 -3.702 26.886 26.493 -99.200 -91.000 PHE 412 1.000 -8.418 24.854 20.035 -99.200 -91.000 HIS 427 0.900 -16.342 13.678 14.918 -99.200 -91.000 HIS 430 0.900 -21.536 27.581 13.964 -99.200 -91.000 PHE 442 1.000 -9.471 27.491 24.540 -99.200 -91.000 PHE 456 1.000 -15.257 9.839 19.128 -99.200 -91.000 PHE 464 1.000 -7.142 19.926 15.056 -99.200 -91.000 PHE 467 1.000 0.925 20.205 24.425 -99.200 -91.000 HIS 477 0.900 -3.555 29.173 31.296 -99.200 -91.000 PHE 478 1.000 -6.976 32.282 24.091 -99.200 -91.000 TYR 485 0.840 -3.352 31.719 37.451 -99.200 -91.000 TRP 488 1.040 0.658 36.219 44.664 -99.200 -91.000 TRP6 488 1.020 0.581 36.923 46.917 -99.200 -91.000 TYR 495 0.840 14.498 31.137 41.386 -99.200 -91.000 HIS 501 0.900 6.227 35.706 47.622 -99.200 -91.000 TRP 541 1.040 10.524 1.583 38.353 -99.200 -91.000 TRP6 541 1.020 11.394 -0.621 38.353 -99.200 -91.000 TYR 543 0.840 -0.623 3.537 38.653 -99.200 -91.000 PHE 546 1.000 -2.752 -1.589 43.978 -99.200 -91.000 PHE 557 1.000 -8.049 -4.359 38.350 -99.200 -91.000 PHE 581 1.000 -0.757 -1.746 23.492 -99.200 -91.000 PHE 586 1.000 -4.144 -9.843 24.565 -99.200 -91.000 HIS 588 0.900 -12.910 -10.028 15.034 -99.200 -91.000 TYR 611 0.840 -13.364 -2.492 22.284 -99.200 -91.000