============================================================================= 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 1.040 103.363 31.425 124.123 -99.200 -91.000 TRP6 11 1.020 103.453 30.078 122.185 -99.200 -91.000 PHE 14 1.000 101.649 31.052 129.637 -99.200 -91.000 TRP 19 1.040 99.533 25.149 124.556 -99.200 -91.000 TRP6 19 1.020 100.764 27.159 124.753 -99.200 -91.000 PHE 28 1.000 97.383 29.595 127.047 -99.200 -91.000 TYR 33 0.840 90.957 25.274 133.799 -99.200 -91.000 TYR 36 0.840 89.010 31.010 143.895 -99.200 -91.000 PHE 42 1.000 89.454 36.355 144.349 -99.200 -91.000 TRP 54 1.040 81.068 53.574 135.597 -99.200 -91.000 TRP6 54 1.020 80.444 53.150 133.348 -99.200 -91.000 HIS 68 0.900 65.202 56.219 123.329 -99.200 -91.000 PHE 73 1.000 74.870 60.929 114.392 -99.200 -91.000 HIS 84 0.900 86.729 56.547 113.157 -99.200 -91.000 TYR 88 0.840 94.448 57.526 124.097 -99.200 -91.000 PHE 112 1.000 82.706 49.175 103.574 -99.200 -91.000 TYR 125 0.840 69.376 59.334 116.380 -99.200 -91.000 PHE 137 1.000 80.392 53.756 101.382 -99.200 -91.000 TYR 140 0.840 81.398 56.787 92.636 -99.200 -91.000 HIS 144 0.900 72.890 42.685 103.871 -99.200 -91.000 PHE 149 1.000 64.600 46.191 101.310 -99.200 -91.000 TYR 152 0.840 63.943 41.247 101.126 -99.200 -91.000 TYR 172 0.840 69.205 44.122 111.850 -99.200 -91.000 TYR 181 0.840 86.795 39.036 118.980 -99.200 -91.000 TYR 187 0.840 98.284 30.436 118.964 -99.200 -91.000 TYR 191 0.840 101.634 30.510 115.278 -99.200 -91.000 PHE 200 1.000 95.617 32.673 98.749 -99.200 -91.000 HIS 227 0.900 98.022 37.720 104.921 -99.200 -91.000 TYR 240 0.840 93.993 53.354 120.427 -99.200 -91.000 TYR 242 0.840 99.462 49.356 123.982 -99.200 -91.000 TRP 257 1.040 99.101 41.388 122.138 -99.200 -91.000 TRP6 257 1.020 99.950 43.397 123.056 -99.200 -91.000 TYR 259 0.840 88.897 46.997 123.841 -99.200 -91.000 PHE 260 1.000 94.999 47.505 120.942 -99.200 -91.000 TYR 262 0.840 84.163 43.383 121.160 -99.200 -91.000 PHE 276 1.000 85.895 40.566 125.239 -99.200 -91.000 PHE 282 1.000 93.395 33.438 126.284 -99.200 -91.000 TYR 286 0.840 98.377 35.096 128.627 -99.200 -91.000 HIS 307 0.900 91.422 51.091 133.893 -99.200 -91.000 PHE 317 1.000 78.444 48.556 116.643 -99.200 -91.000 TYR 323 0.840 69.210 47.736 115.660 -99.200 -91.000 PHE 327 1.000 67.326 43.819 116.719 -99.200 -91.000 TRP 333 1.040 72.053 40.779 122.618 -99.200 -91.000 TRP6 333 1.020 70.821 42.381 121.392 -99.200 -91.000 PHE 354 1.000 84.333 33.575 142.700 -99.200 -91.000 PHE 356 1.000 85.779 39.278 132.553 -99.200 -91.000 TYR 361 0.840 78.870 43.300 144.105 -99.200 -91.000 TRP 375 1.040 73.354 26.360 137.507 -99.200 -91.000 TRP6 375 1.020 73.723 27.936 139.230 -99.200 -91.000 PHE 383 1.000 80.855 31.406 139.284 -99.200 -91.000 PHE 386 1.000 80.599 37.316 143.999 -99.200 -91.000 TYR 399 0.840 72.460 32.917 136.818 -99.200 -91.000 PHE 409 1.000 77.577 23.454 120.813 -99.200 -91.000 TYR 414 0.840 79.109 25.889 125.633 -99.200 -91.000 PHE 431 1.000 75.105 32.242 106.630 -99.200 -91.000 PHE 432 1.000 69.649 38.093 114.334 -99.200 -91.000 TYR 444 0.840 48.558 36.701 107.722 -99.200 -91.000 TYR 472 0.840 43.996 21.252 118.870 -99.200 -91.000 HIS 481 0.900 48.573 25.306 103.134 -99.200 -91.000 PHE 482 1.000 47.332 30.429 105.804 -99.200 -91.000 TRP 485 1.040 52.969 31.896 102.714 -99.200 -91.000 TRP6 485 1.020 52.757 33.507 104.434 -99.200 -91.000 TYR 490 0.840 62.408 33.355 109.556 -99.200 -91.000 HIS 498 0.900 72.343 35.435 106.896 -99.200 -91.000 TYR 499 0.840 74.426 35.484 96.332 -99.200 -91.000 HIS 501 0.900 75.974 40.999 106.553 -99.200 -91.000 TYR 504 0.840 76.884 43.700 97.265 -99.200 -91.000 TYR 506 0.840 84.090 36.951 104.716 -99.200 -91.000 HIS 514 0.900 85.180 32.802 113.357 -99.200 -91.000 TYR 541 0.840 42.431 21.315 126.701 -99.200 -91.000 PHE 557 1.000 39.532 35.191 117.144 -99.200 -91.000 TYR 563 0.840 42.591 29.973 127.546 -99.200 -91.000 PHE 566 1.000 54.749 27.780 127.941 -99.200 -91.000 PHE 584 1.000 58.848 28.186 111.594 -99.200 -91.000 HIS 592 0.900 67.297 22.119 98.194 -99.200 -91.000 TYR 594 0.840 74.985 32.141 100.806 -99.200 -91.000 TYR 612 0.840 57.049 39.944 114.259 -99.200 -91.000 PHE 629 1.000 52.679 38.712 119.426 -99.200 -91.000 HIS 637 0.900 53.509 41.038 128.796 -99.200 -91.000 PHE 656 1.000 69.802 23.653 123.142 -99.200 -91.000 TYR 658 0.840 62.171 18.205 117.762 -99.200 -91.000 TYR 665 0.840 60.892 31.936 132.404 -99.200 -91.000 PHE 667 1.000 62.040 33.439 138.278 -99.200 -91.000 TYR 692 0.840 64.953 27.135 133.555 -99.200 -91.000 PHE 693 1.000 69.846 26.989 134.007 -99.200 -91.000 HIS 694 0.900 68.113 16.912 137.518 -99.200 -91.000 HIS 695 0.900 70.912 16.989 130.105 -99.200 -91.000 HIS 704 0.900 68.054 33.267 128.782 -99.200 -91.000 TYR 725 0.840 65.251 54.177 141.165 -99.200 -91.000 TYR 735 0.840 68.292 43.201 125.211 -99.200 -91.000 PHE 739 1.000 62.261 51.033 134.067 -99.200 -91.000 PHE 755 1.000 57.447 43.081 137.962 -99.200 -91.000