============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 92 rings ring int. center anis. iso. TRP 11 1.040 103.302 31.454 124.706 -99.200 -91.000 TRP6 11 1.020 103.401 30.089 122.785 -99.200 -91.000 PHE 14 1.000 101.652 31.118 130.243 -99.200 -91.000 TRP 19 1.040 99.395 25.155 125.132 -99.200 -91.000 TRP6 19 1.020 100.744 27.095 125.298 -99.200 -91.000 PHE 28 1.000 97.297 29.689 127.631 -99.200 -91.000 TYR 33 0.840 90.895 25.340 134.442 -99.200 -91.000 TYR 36 0.840 89.159 31.092 144.627 -99.200 -91.000 PHE 42 1.000 89.517 36.430 144.939 -99.200 -91.000 TRP 54 1.040 81.197 53.621 136.274 -99.200 -91.000 TRP6 54 1.020 80.598 53.142 134.037 -99.200 -91.000 HIS 68 0.900 65.258 56.295 123.832 -99.200 -91.000 PHE 73 1.000 74.816 60.959 114.968 -99.200 -91.000 HIS 84 0.900 86.720 56.522 113.717 -99.200 -91.000 TYR 88 0.840 94.450 57.489 124.590 -99.200 -91.000 PHE 112 1.000 82.662 49.111 104.246 -99.200 -91.000 TYR 125 0.840 69.352 59.354 117.000 -99.200 -91.000 PHE 137 1.000 80.370 53.745 101.831 -99.200 -91.000 TYR 140 0.840 81.351 56.627 93.216 -99.200 -91.000 HIS 144 0.900 72.919 42.708 104.425 -99.200 -91.000 PHE 149 1.000 64.730 46.212 101.728 -99.200 -91.000 TYR 152 0.840 63.974 41.084 101.625 -99.200 -91.000 TYR 172 0.840 69.300 44.269 112.275 -99.200 -91.000 TYR 181 0.840 86.739 39.053 119.603 -99.200 -91.000 TYR 187 0.840 98.187 30.475 119.537 -99.200 -91.000 TYR 191 0.840 101.604 30.478 115.800 -99.200 -91.000 PHE 200 1.000 95.397 32.635 99.362 -99.200 -91.000 HIS 227 0.900 97.916 37.735 105.397 -99.200 -91.000 TYR 240 0.840 93.914 53.364 120.981 -99.200 -91.000 TYR 242 0.840 99.447 49.335 124.555 -99.200 -91.000 TRP 257 1.040 99.096 41.383 122.714 -99.200 -91.000 TRP6 257 1.020 99.932 43.402 123.617 -99.200 -91.000 TYR 259 0.840 88.894 47.048 124.369 -99.200 -91.000 PHE 260 1.000 95.021 47.577 121.508 -99.200 -91.000 TYR 262 0.840 84.157 43.386 121.719 -99.200 -91.000 PHE 276 1.000 85.793 40.596 125.770 -99.200 -91.000 PHE 282 1.000 93.328 33.491 126.885 -99.200 -91.000 TYR 286 0.840 98.349 35.121 129.165 -99.200 -91.000 HIS 307 0.900 91.362 51.140 134.535 -99.200 -91.000 PHE 317 1.000 78.345 48.521 117.213 -99.200 -91.000 TYR 323 0.840 69.222 47.775 116.095 -99.200 -91.000 PHE 327 1.000 67.246 43.916 117.188 -99.200 -91.000 TRP 333 1.040 71.997 41.160 123.192 -99.200 -91.000 TRP6 333 1.020 70.863 42.647 121.749 -99.200 -91.000 PHE 354 1.000 84.375 33.689 143.376 -99.200 -91.000 PHE 356 1.000 85.816 39.276 133.238 -99.200 -91.000 TYR 361 0.840 78.820 43.275 144.769 -99.200 -91.000 TRP 375 1.040 73.296 26.377 138.174 -99.200 -91.000 TRP6 375 1.020 73.783 27.857 139.959 -99.200 -91.000 PHE 383 1.000 81.041 31.581 140.080 -99.200 -91.000 PHE 386 1.000 80.700 37.289 144.553 -99.200 -91.000 TYR 399 0.840 72.486 32.854 137.538 -99.200 -91.000 PHE 409 1.000 77.414 23.565 121.288 -99.200 -91.000 TYR 414 0.840 79.096 25.919 126.310 -99.200 -91.000 PHE 431 1.000 75.032 32.327 107.272 -99.200 -91.000 PHE 432 1.000 69.554 38.096 114.874 -99.200 -91.000 TYR 444 0.840 48.565 36.794 108.241 -99.200 -91.000 TYR 472 0.840 43.879 21.263 119.208 -99.200 -91.000 HIS 481 0.900 48.605 25.372 103.477 -99.200 -91.000 PHE 482 1.000 47.356 30.498 106.311 -99.200 -91.000 TRP 485 1.040 52.995 31.791 103.058 -99.200 -91.000 TRP6 485 1.020 52.709 33.366 104.791 -99.200 -91.000 TYR 490 0.840 62.336 33.222 110.123 -99.200 -91.000 HIS 498 0.900 72.393 35.387 107.384 -99.200 -91.000 TYR 499 0.840 74.423 35.481 96.807 -99.200 -91.000 HIS 501 0.900 75.976 40.994 106.999 -99.200 -91.000 TYR 504 0.840 76.907 43.690 97.680 -99.200 -91.000 TYR 506 0.840 84.078 36.891 105.333 -99.200 -91.000 HIS 514 0.900 85.083 32.779 113.952 -99.200 -91.000 TYR 541 0.840 42.461 21.336 127.138 -99.200 -91.000 PHE 557 1.000 39.433 35.217 117.727 -99.200 -91.000 TYR 563 0.840 42.552 30.016 128.050 -99.200 -91.000 PHE 566 1.000 54.776 27.799 128.506 -99.200 -91.000 PHE 584 1.000 58.708 28.124 112.119 -99.200 -91.000 HIS 592 0.900 67.476 22.016 98.733 -99.200 -91.000 TYR 594 0.840 75.038 32.141 101.394 -99.200 -91.000 TYR 612 0.840 57.048 39.998 114.773 -99.200 -91.000 PHE 629 1.000 52.739 38.746 119.969 -99.200 -91.000 HIS 637 0.900 53.484 41.076 129.411 -99.200 -91.000 PHE 656 1.000 69.654 23.742 123.825 -99.200 -91.000 TYR 658 0.840 62.164 18.330 118.303 -99.200 -91.000 TYR 665 0.840 60.924 31.861 132.865 -99.200 -91.000 PHE 667 1.000 61.963 33.542 138.866 -99.200 -91.000 TYR 692 0.840 64.891 27.029 134.354 -99.200 -91.000 PHE 693 1.000 69.713 27.080 134.594 -99.200 -91.000 HIS 694 0.900 68.276 16.906 138.032 -99.200 -91.000 HIS 695 0.900 70.774 17.008 130.621 -99.200 -91.000 HIS 704 0.900 68.024 33.265 129.504 -99.200 -91.000 TYR 725 0.840 65.255 54.039 141.893 -99.200 -91.000 TYR 735 0.840 68.045 43.058 125.742 -99.200 -91.000 PHE 739 1.000 62.187 51.144 134.666 -99.200 -91.000 PHE 755 1.000 57.451 43.038 138.567 -99.200 -91.000