============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 94 rings ring int. center anis. iso. HIS 5 0.900 5.267 41.837 78.257 -99.200 -91.000 TYR 11 0.840 10.807 37.851 72.828 -99.200 -91.000 HIS 12 0.900 13.066 39.427 78.208 -99.200 -91.000 TYR 14 0.840 18.768 31.016 73.441 -99.200 -91.000 PHE 25 1.000 22.167 53.167 87.566 -99.200 -91.000 TYR 34 0.840 33.706 57.986 77.422 -99.200 -91.000 TRP 36 1.040 32.266 55.388 68.464 -99.200 -91.000 TRP6 36 1.020 33.070 53.551 69.700 -99.200 -91.000 TYR 37 0.840 41.041 57.552 69.136 -99.200 -91.000 TYR 47 0.840 35.930 54.506 63.302 -99.200 -91.000 PHE 60 1.000 33.051 67.542 70.676 -99.200 -91.000 PHE 62 1.000 40.141 62.304 70.071 -99.200 -91.000 PHE 85 1.000 20.337 56.451 72.538 -99.200 -91.000 TYR 96 0.840 25.988 62.143 69.800 -99.200 -91.000 PHE 103 1.000 31.979 47.441 63.496 -99.200 -91.000 HIS 104 0.900 30.067 50.083 70.652 -99.200 -91.000 TYR 110 0.840 28.189 38.757 64.895 -99.200 -91.000 TYR 116 0.840 17.433 38.053 62.349 -99.200 -91.000 TYR 118 0.840 13.068 45.621 63.332 -99.200 -91.000 PHE 122 1.000 17.428 49.997 56.074 -99.200 -91.000 PHE 129 1.000 29.729 32.966 58.147 -99.200 -91.000 TYR 135 0.840 16.507 31.638 62.837 -99.200 -91.000 PHE 143 1.000 9.511 37.425 66.725 -99.200 -91.000 HIS 154 0.900 13.239 35.863 64.412 -99.200 -91.000 PHE 156 1.000 10.750 33.070 62.618 -99.200 -91.000 TYR 163 0.840 -0.445 36.497 56.774 -99.200 -91.000 TYR 195 0.840 6.103 34.529 61.077 -99.200 -91.000 PHE 218 1.000 19.299 17.634 41.648 -99.200 -91.000 PHE 232 1.000 18.877 28.095 42.630 -99.200 -91.000 PHE 235 1.000 9.613 37.375 43.178 -99.200 -91.000 PHE 240 1.000 0.390 34.446 51.723 -99.200 -91.000 PHE 245 1.000 -6.844 30.355 56.490 -99.200 -91.000 TYR 254 0.840 15.111 35.351 38.153 -99.200 -91.000 PHE 263 1.000 37.668 26.070 36.163 -99.200 -91.000 TYR 271 0.840 25.848 23.544 40.348 -99.200 -91.000 HIS 272 0.900 26.165 21.726 48.289 -99.200 -91.000 PHE 274 1.000 27.366 16.673 39.352 -99.200 -91.000 TYR 275 0.840 31.324 17.074 45.221 -99.200 -91.000 HIS 290 0.900 27.797 0.788 34.481 -99.200 -91.000 PHE 297 1.000 32.841 9.430 38.478 -99.200 -91.000 TYR 299 0.840 32.633 17.141 33.570 -99.200 -91.000 PHE 317 1.000 21.420 10.347 46.957 -99.200 -91.000 PHE 329 1.000 10.781 16.002 41.368 -99.200 -91.000 PHE 338 1.000 18.991 10.754 42.526 -99.200 -91.000 HIS 346 0.900 29.733 6.875 34.190 -99.200 -91.000 PHE 352 1.000 36.098 14.060 23.144 -99.200 -91.000 PHE 375 1.000 23.545 11.113 29.943 -99.200 -91.000 HIS 401 0.900 37.802 13.846 12.683 -99.200 -91.000 TYR 419 0.840 23.604 20.223 37.299 -99.200 -91.000 PHE 423 1.000 18.240 24.582 39.375 -99.200 -91.000 TRP 425 1.040 11.462 17.607 33.895 -99.200 -91.000 TRP6 425 1.020 11.745 15.997 35.578 -99.200 -91.000 TYR 441 0.840 -4.948 39.841 48.413 -99.200 -91.000 PHE 442 1.000 3.168 38.562 44.005 -99.200 -91.000 PHE 451 1.000 29.765 42.975 44.091 -99.200 -91.000 PHE 454 1.000 34.312 33.795 43.395 -99.200 -91.000 PHE 459 1.000 27.718 36.690 30.154 -99.200 -91.000 TYR 466 0.840 22.408 43.943 34.771 -99.200 -91.000 PHE 474 1.000 12.570 47.533 44.063 -99.200 -91.000 PHE 475 1.000 18.036 50.378 50.870 -99.200 -91.000 HIS 477 0.900 12.890 54.482 41.698 -99.200 -91.000 HIS 478 0.900 10.244 51.010 45.737 -99.200 -91.000 PHE 480 1.000 18.336 56.247 50.407 -99.200 -91.000 TYR 487 0.840 9.268 62.713 52.124 -99.200 -91.000 TRP 494 1.040 12.434 66.402 51.259 -99.200 -91.000 TRP6 494 1.020 12.790 65.429 53.372 -99.200 -91.000 PHE 496 1.000 17.132 65.614 45.842 -99.200 -91.000 PHE 499 1.000 19.105 60.779 51.925 -99.200 -91.000 PHE 528 1.000 32.438 41.184 12.862 -99.200 -91.000 HIS 541 0.900 39.957 47.410 27.094 -99.200 -91.000 HIS 543 0.900 31.327 51.330 21.514 -99.200 -91.000 PHE 544 1.000 31.344 50.659 27.197 -99.200 -91.000 TYR 551 0.840 35.657 49.487 30.208 -99.200 -91.000 PHE 556 1.000 45.599 44.825 36.007 -99.200 -91.000 PHE 561 1.000 34.715 44.011 31.121 -99.200 -91.000 HIS 565 0.900 29.726 45.622 39.402 -99.200 -91.000 TYR 566 0.840 26.175 46.992 45.394 -99.200 -91.000 TYR 572 0.840 33.193 41.702 35.932 -99.200 -91.000 TRP 577 1.040 33.361 37.209 29.401 -99.200 -91.000 TRP6 577 1.020 32.385 39.202 30.218 -99.200 -91.000 PHE 593 1.000 22.426 12.890 25.286 -99.200 -91.000 PHE 605 1.000 18.822 16.644 25.272 -99.200 -91.000 PHE 620 1.000 18.792 28.999 18.000 -99.200 -91.000 TYR 627 0.840 21.511 37.491 34.446 -99.200 -91.000 HIS 644 0.900 7.338 44.781 53.819 -99.200 -91.000 PHE 645 1.000 14.219 47.395 49.858 -99.200 -91.000 PHE 685 1.000 7.816 65.046 57.407 -99.200 -91.000 TYR 691 0.840 -5.028 66.558 53.709 -99.200 -91.000 PHE 694 1.000 -6.420 61.114 59.710 -99.200 -91.000 TYR 698 0.840 -7.576 56.658 61.808 -99.200 -91.000 TYR 716 0.840 0.137 67.269 63.044 -99.200 -91.000 PHE 718 1.000 -2.643 69.346 58.376 -99.200 -91.000 PHE 724 1.000 3.199 63.375 52.851 -99.200 -91.000 PHE 725 1.000 -0.598 61.168 60.600 -99.200 -91.000