============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 96 rings ring int. center anis. iso. PHE 4 1.000 37.286 61.730 107.729 -99.200 -91.000 TYR 6 0.840 35.618 63.611 96.709 -99.200 -91.000 TYR 25 0.840 42.197 26.878 95.703 -99.200 -91.000 PHE 32 1.000 52.812 26.728 96.438 -99.200 -91.000 TYR 38 0.840 45.960 21.445 88.908 -99.200 -91.000 PHE 48 1.000 33.164 25.537 97.372 -99.200 -91.000 HIS 57 0.900 29.361 33.700 94.192 -99.200 -91.000 TRP 70 1.040 31.627 41.417 99.859 -99.200 -91.000 TRP6 70 1.020 32.988 39.628 100.601 -99.200 -91.000 TRP 74 1.040 31.467 37.494 107.892 -99.200 -91.000 TRP6 74 1.020 30.691 36.836 105.760 -99.200 -91.000 TRP 75 1.040 40.412 42.072 106.930 -99.200 -91.000 TRP6 75 1.020 41.488 40.076 106.238 -99.200 -91.000 TYR 80 0.840 43.535 42.496 111.613 -99.200 -91.000 PHE 93 1.000 50.492 49.058 111.628 -99.200 -91.000 HIS 99 0.900 61.197 62.036 112.621 -99.200 -91.000 PHE 100 1.000 66.939 56.121 112.269 -99.200 -91.000 HIS 102 0.900 65.431 64.035 108.811 -99.200 -91.000 TYR 103 0.840 67.644 69.062 109.534 -99.200 -91.000 TRP 104 1.040 65.226 65.806 115.859 -99.200 -91.000 TRP6 104 1.020 62.981 65.409 116.498 -99.200 -91.000 TRP 118 1.040 54.523 71.866 117.428 -99.200 -91.000 TRP6 118 1.020 52.869 73.468 117.973 -99.200 -91.000 HIS 119 0.900 56.930 68.855 114.526 -99.200 -91.000 TYR 123 0.840 48.343 63.507 110.049 -99.200 -91.000 TRP 124 1.040 43.147 65.475 117.553 -99.200 -91.000 TRP6 124 1.020 43.061 67.317 119.035 -99.200 -91.000 HIS 135 0.900 45.753 59.438 101.601 -99.200 -91.000 PHE 146 1.000 44.471 58.867 106.657 -99.200 -91.000 PHE 149 1.000 45.626 61.720 115.765 -99.200 -91.000 TYR 164 0.840 36.426 55.811 123.394 -99.200 -91.000 PHE 165 1.000 39.027 62.151 114.715 -99.200 -91.000 HIS 172 0.900 34.950 66.413 123.900 -99.200 -91.000 HIS 176 0.900 42.346 62.026 127.616 -99.200 -91.000 PHE 186 1.000 52.675 60.046 135.707 -99.200 -91.000 PHE 188 1.000 50.598 66.037 128.701 -99.200 -91.000 HIS 192 0.900 46.605 77.638 129.049 -99.200 -91.000 TYR 208 0.840 54.569 66.434 137.529 -99.200 -91.000 HIS 210 0.900 63.001 60.756 132.338 -99.200 -91.000 TRP 233 1.040 44.247 43.111 127.798 -99.200 -91.000 TRP6 233 1.020 44.134 44.273 129.862 -99.200 -91.000 TYR 239 0.840 41.333 39.753 140.656 -99.200 -91.000 PHE 259 1.000 49.886 60.994 120.579 -99.200 -91.000 TYR 261 0.840 55.945 60.628 124.006 -99.200 -91.000 HIS 269 0.900 74.261 50.965 116.247 -99.200 -91.000 TYR 275 0.840 67.614 50.893 109.218 -99.200 -91.000 PHE 279 1.000 62.489 48.125 111.272 -99.200 -91.000 TRP 290 1.040 46.487 50.412 126.647 -99.200 -91.000 TRP6 290 1.020 46.394 50.115 128.996 -99.200 -91.000 TYR 295 0.840 50.617 57.353 116.578 -99.200 -91.000 PHE 300 1.000 62.897 52.772 121.416 -99.200 -91.000 PHE 305 1.000 61.336 60.728 119.617 -99.200 -91.000 HIS 311 0.900 47.379 45.160 110.370 -99.200 -91.000 TYR 314 0.840 45.320 52.591 112.404 -99.200 -91.000 HIS 322 0.900 56.173 62.106 103.795 -99.200 -91.000 TYR 323 0.840 51.865 67.044 109.549 -99.200 -91.000 TRP 335 1.040 59.253 76.191 120.230 -99.200 -91.000 TRP6 335 1.020 57.242 76.237 118.989 -99.200 -91.000 PHE 352 1.000 45.361 51.550 135.936 -99.200 -91.000 HIS 369 0.900 55.803 41.853 124.602 -99.200 -91.000 PHE 383 1.000 70.031 46.792 95.471 -99.200 -91.000 PHE 386 1.000 68.949 48.450 90.949 -99.200 -91.000 HIS 397 0.900 54.743 49.181 90.330 -99.200 -91.000 PHE 401 1.000 64.072 44.875 90.141 -99.200 -91.000 TYR 410 0.840 60.961 30.519 100.717 -99.200 -91.000 TYR 411 0.840 63.343 27.752 92.652 -99.200 -91.000 HIS 414 0.900 64.474 29.017 103.213 -99.200 -91.000 TYR 421 0.840 48.372 38.530 102.735 -99.200 -91.000 TYR 427 0.840 41.267 51.989 92.952 -99.200 -91.000 PHE 428 1.000 36.035 48.458 94.802 -99.200 -91.000 TYR 429 0.840 31.174 52.774 103.326 -99.200 -91.000 HIS 430 0.900 33.514 52.104 106.211 -99.200 -91.000 TRP 446 1.040 62.707 35.172 86.123 -99.200 -91.000 TRP6 446 1.020 62.824 36.118 88.290 -99.200 -91.000 PHE 466 1.000 59.233 42.687 86.480 -99.200 -91.000 HIS 469 0.900 53.242 40.874 91.642 -99.200 -91.000 HIS 476 0.900 41.244 48.186 89.446 -99.200 -91.000 PHE 480 1.000 42.547 33.046 94.759 -99.200 -91.000 HIS 483 0.900 34.151 34.856 95.602 -99.200 -91.000 PHE 502 1.000 36.906 27.024 102.167 -99.200 -91.000 PHE 507 1.000 41.921 27.171 101.447 -99.200 -91.000 PHE 516 1.000 49.422 33.283 101.602 -99.200 -91.000 TYR 525 0.840 55.774 53.950 95.648 -99.200 -91.000 HIS 536 0.900 58.477 27.658 114.795 -99.200 -91.000 TYR 539 0.840 62.549 33.779 105.729 -99.200 -91.000 PHE 541 1.000 61.771 41.295 101.735 -99.200 -91.000 PHE 542 1.000 55.713 43.150 106.288 -99.200 -91.000 TYR 543 0.840 58.364 45.604 99.229 -99.200 -91.000 HIS 544 0.900 61.239 53.084 102.803 -99.200 -91.000 PHE 550 1.000 63.968 49.046 94.704 -99.200 -91.000 TRP 557 1.040 58.288 33.497 114.611 -99.200 -91.000 TRP6 557 1.020 57.988 35.038 116.385 -99.200 -91.000 PHE 572 1.000 69.824 44.387 100.039 -99.200 -91.000 HIS 573 0.900 74.450 38.016 96.795 -99.200 -91.000 PHE 575 1.000 66.209 43.865 95.492 -99.200 -91.000 HIS 576 0.900 73.676 44.117 92.970 -99.200 -91.000