For BMRB entry 25969: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 7 (R): N 122.494 122.494 122.899 -0.405 RESID 7 (R): HA 4.350 4.350 4.452 -0.102 RESID 7 (R): C 177.037 177.037 174.953 2.084 RESID 7 (R): CA 56.724 56.724 56.344 0.380 RESID 7 (R): CB 30.881 30.881 31.319 -0.438 RESID 7 (R): H 8.649 8.649 8.659 -0.010 RESID 8 (S): N 117.535 117.535 118.159 -0.624 RESID 8 (S): HA 4.384 4.384 4.323 0.061 RESID 8 (S): C 174.613 174.613 174.563 0.050 RESID 8 (S): CA 59.412 59.412 59.422 -0.010 RESID 8 (S): CB 63.686 63.686 62.613 1.073 RESID 8 (S): H 8.522 8.522 8.142 0.380 RESID 9 (A): N 126.336 126.336 128.137 -1.801 RESID 9 (A): HA 4.465 4.465 4.433 0.032 RESID 9 (A): C 178.349 178.349 178.431 -0.082 RESID 9 (A): CA 53.067 53.067 52.705 0.362 RESID 9 (A): CB 18.914 18.914 20.053 -1.139 RESID 9 (A): H 8.415 8.415 7.672 0.743 RESID 10 (N): N 121.438 121.438 118.288 3.150 RESID 10 (N): HA 4.686 4.686 4.713 -0.027 RESID 10 (N): C 175.571 175.571 175.487 0.084 RESID 10 (N): CA 53.247 53.247 54.001 -0.754 RESID 10 (N): CB 39.125 39.125 37.123 2.002 RESID 10 (N): H 9.263 9.263 9.281 -0.018 RESID 11 (L): N 125.021 125.021 119.884 5.137 RESID 11 (L): HA 3.621 3.621 2.825 0.796 RESID 11 (L): C 178.567 178.567 177.857 0.710 RESID 11 (L): CA 58.886 58.886 57.381 1.505 RESID 11 (L): CB 42.260 42.260 41.112 1.148 RESID 11 (L): H 8.560 8.560 7.877 0.683 RESID 12 (R): N 117.977 117.977 118.565 -0.588 RESID 12 (R): HA 4.134 4.134 4.119 0.015 RESID 12 (R): C 179.350 179.350 178.480 0.870 RESID 12 (R): CA 60.347 60.347 58.107 2.240 RESID 12 (R): CB 29.691 29.691 28.562 1.129 RESID 12 (R): H 8.114 8.114 8.122 -0.008 RESID 13 (A): N 123.280 123.280 121.657 1.623 RESID 13 (A): HA 4.213 4.213 4.192 0.021 RESID 13 (A): C 180.957 180.957 179.524 1.433 RESID 13 (A): CA 54.402 54.402 54.549 -0.147 RESID 13 (A): CB 17.869 17.869 18.109 -0.240 RESID 13 (A): H 7.871 7.871 7.623 0.248 RESID 14 (A): N 122.111 122.111 120.771 1.340 RESID 14 (A): HA 3.705 3.705 3.907 -0.202 RESID 14 (A): C 178.578 178.578 178.820 -0.242 RESID 14 (A): CA 55.404 55.404 54.394 1.010 RESID 14 (A): CB 17.260 17.260 17.971 -0.711 RESID 14 (A): H 7.930 7.930 7.255 0.675 RESID 15 (H): N 118.502 118.502 117.695 0.807 RESID 15 (H): HA 3.776 3.776 4.217 -0.441 RESID 15 (H): C 176.304 176.304 176.964 -0.660 RESID 15 (H): CA 60.031 60.031 59.975 0.056 RESID 15 (H): CB 31.370 31.370 29.663 1.708 RESID 15 (H): H 8.422 8.422 8.695 -0.273 RESID 16 (A): N 120.116 120.116 119.929 0.187 RESID 16 (A): HA 3.854 3.854 4.328 -0.474 RESID 16 (A): C 180.644 180.644 178.792 1.852 RESID 16 (A): CA 55.471 55.471 53.923 1.548 RESID 16 (A): CB 17.802 17.802 18.744 -0.942 RESID 16 (A): H 7.980 7.980 7.561 0.419 RESID 17 (A): N 121.281 121.281 122.868 -1.587 RESID 17 (A): HA 4.176 4.176 4.084 0.092 RESID 17 (A): C 180.122 180.122 179.257 0.865 RESID 17 (A): CA 54.469 54.469 54.760 -0.291 RESID 17 (A): CB 20.140 20.140 18.471 1.669 RESID 17 (A): H 7.465 7.465 7.295 0.170 RESID 18 (L): N 120.262 120.262 118.286 1.976 RESID 18 (L): HA 3.807 3.807 4.050 -0.243 RESID 18 (L): C 178.766 178.766 179.372 -0.606 RESID 18 (L): CA 58.744 58.744 57.400 1.344 RESID 18 (L): CB 40.711 40.711 39.855 0.856 RESID 18 (L): H 8.468 8.468 8.457 0.011 RESID 19 (L): N 119.078 119.078 121.128 -2.050 RESID 19 (L): HA 3.862 3.862 4.156 -0.294 RESID 19 (L): C 179.517 179.517 178.312 1.205 RESID 19 (L): CA 58.009 58.009 58.281 -0.272 RESID 19 (L): CB 41.445 41.445 41.137 0.308 RESID 19 (L): H 8.029 8.029 7.597 0.432 RESID 20 (E): N 121.499 121.499 119.602 1.897 RESID 20 (E): HA 4.027 4.027 3.993 0.034 RESID 20 (E): C 180.289 180.289 179.259 1.030 RESID 20 (E): CA 59.879 59.879 59.785 0.094 RESID 20 (E): CB 29.290 29.290 29.452 -0.162 RESID 20 (E): H 7.895 7.895 8.594 -0.699 RESID 21 (N): N 119.066 119.066 118.163 0.903 RESID 21 (N): HA 4.538 4.538 4.700 -0.162 RESID 21 (N): C 177.368 177.368 177.319 0.049 RESID 21 (N): CA 55.872 55.872 55.789 0.083 RESID 21 (N): CB 40.444 40.444 38.609 1.835 RESID 21 (N): H 8.373 8.373 8.431 -0.058 RESID 22 (A): N 125.274 125.274 123.946 1.328 RESID 22 (A): HA 3.773 3.773 4.013 -0.240 RESID 22 (A): C 179.402 179.402 179.886 -0.484 RESID 22 (A): CA 55.471 55.471 55.246 0.225 RESID 22 (A): CB 18.220 18.220 18.562 -0.342 RESID 22 (A): H 8.886 8.886 8.429 0.457 RESID 23 (R): N 119.945 119.945 116.875 3.070 RESID 23 (R): HA 4.197 4.197 4.188 0.009 RESID 23 (R): C 179.726 179.726 178.190 1.536 RESID 23 (R): CA 59.812 59.812 59.150 0.662 RESID 23 (R): CB 29.691 29.691 29.895 -0.204 RESID 23 (R): H 8.168 8.168 8.296 -0.128 RESID 24 (F): N 121.222 121.222 120.542 0.680 RESID 24 (F): HA 4.367 4.367 4.388 -0.021 RESID 24 (F): C 177.410 177.410 177.945 -0.535 RESID 24 (F): CA 61.348 61.348 61.659 -0.311 RESID 24 (F): CB 37.906 37.906 39.108 -1.202 RESID 24 (F): H 7.658 7.658 7.731 -0.073 RESID 25 (M): N 120.355 120.355 118.617 1.738 RESID 25 (M): HA 4.300 4.300 4.603 -0.303 RESID 25 (M): C 179.371 179.371 178.495 0.876 RESID 25 (M): CA 55.939 55.939 57.126 -1.187 RESID 25 (M): CB 29.424 29.424 31.247 -1.823 RESID 25 (M): H 8.358 8.358 9.068 -0.710 RESID 26 (E): N 120.164 120.164 119.440 0.724 RESID 26 (E): HA 4.338 4.338 4.331 0.007 RESID 26 (E): C 179.934 179.934 179.976 -0.042 RESID 26 (E): CA 60.053 60.053 59.699 0.354 RESID 26 (E): CB 29.484 29.484 29.234 0.250 RESID 26 (E): H 8.441 8.441 8.572 -0.131 RESID 27 (Q): N 121.309 121.309 118.926 2.383 RESID 27 (Q): HA 4.132 4.132 4.256 -0.124 RESID 27 (Q): C 178.307 178.307 178.225 0.082 RESID 27 (Q): CA 58.610 58.610 57.673 0.937 RESID 27 (Q): CB 28.088 28.088 28.754 -0.666 RESID 27 (Q): H 8.001 8.001 8.289 -0.288 RESID 28 (F): N 124.569 124.569 122.134 2.435 RESID 28 (F): HA 3.814 3.814 3.993 -0.179 RESID 28 (F): C 177.717 177.717 177.509 0.208 RESID 28 (F): CA 62.192 62.192 61.645 0.547 RESID 28 (F): CB 39.343 39.343 39.038 0.305 RESID 28 (F): H 8.760 8.760 8.497 0.263 RESID 29 (Y): N 121.726 121.726 119.594 2.132 RESID 29 (Y): HA 3.795 3.795 4.139 -0.344 RESID 29 (Y): C 179.079 179.079 176.804 2.275 RESID 29 (Y): CA 60.948 60.948 61.027 -0.079 RESID 29 (Y): CB 38.707 38.707 38.558 0.149 RESID 29 (Y): H 8.956 8.956 8.315 0.641 RESID 30 (A): N 121.142 121.142 120.352 0.790 RESID 30 (A): HA 4.048 4.048 4.094 -0.046 RESID 30 (A): C 174.781 174.781 178.534 -3.753 RESID 30 (A): CA 54.870 54.870 54.267 0.603 RESID 30 (A): CB 17.869 17.869 18.298 -0.429 RESID 30 (A): H 8.063 8.063 7.708 0.355 RESID 31 (K): N 114.745 114.745 115.591 -0.846 RESID 31 (K): HA 4.188 4.188 4.201 -0.013 RESID 31 (K): C 177.744 177.744 177.280 0.464 RESID 31 (K): CA 57.408 57.408 57.484 -0.076 RESID 31 (K): CB 33.175 33.175 33.368 -0.193 RESID 31 (K): H 7.172 7.172 7.937 -0.765 RESID 32 (K): N 117.388 117.388 117.076 0.312 RESID 32 (K): HA 4.113 4.113 4.245 -0.132 RESID 32 (K): C 177.747 177.747 176.717 1.030 RESID 32 (K): CA 55.805 55.805 56.232 -0.427 RESID 32 (K): CB 33.898 33.898 34.425 -0.527 RESID 32 (K): H 8.154 8.154 7.685 0.469 RESID 33 (G): N 109.017 109.017 106.170 2.847 RESID 33 (G): C 171.798 171.798 173.287 -1.489 RESID 33 (G): CA 44.651 44.651 44.578 0.073 RESID 33 (G): H 8.945 8.945 8.162 0.783 RESID 34 (S): N 110.165 110.165 114.069 -3.904 RESID 34 (S): HA 4.136 4.136 5.163 -1.027 RESID 34 (S): C 172.862 172.862 173.375 -0.513 RESID 34 (S): CA 56.673 56.673 57.667 -0.994 RESID 34 (S): CB 64.621 64.621 66.183 -1.562 RESID 34 (S): H 6.756 6.756 7.762 -1.006 RESID 35 (F): N 121.132 121.132 120.960 0.172 RESID 35 (F): HA 5.114 5.114 4.817 0.297 RESID 35 (F): C 172.888 172.888 175.566 -2.678 RESID 35 (F): CA 59.260 59.260 58.576 0.684 RESID 35 (F): CB 40.488 40.488 40.168 0.320 RESID 35 (F): H 9.403 9.403 8.892 0.511 RESID 36 (K): N 114.841 114.841 120.326 -5.485 RESID 36 (K): HA 4.384 4.384 4.268 0.116 RESID 36 (K): C 177.118 177.118 177.165 -0.047 RESID 36 (K): CA 56.272 56.272 57.374 -1.102 RESID 36 (K): CB 33.097 33.097 33.316 -0.218 RESID 36 (K): H 8.536 8.536 8.089 0.447 RESID 37 (L): N 124.789 124.789 120.258 4.531 RESID 37 (L): HA 4.450 4.450 4.728 -0.278 RESID 37 (L): C 177.535 177.535 177.077 0.458 RESID 37 (L): CA 57.742 57.742 55.511 2.231 RESID 37 (L): CB 44.251 44.251 42.148 2.103 RESID 37 (L): H 8.503 8.503 8.406 0.097 RESID 38 (T): N 108.556 108.556 112.568 -4.012 RESID 38 (T): HA 4.619 4.619 4.572 0.047 RESID 38 (T): C 173.947 173.947 172.722 1.225 RESID 38 (T): CA 58.944 58.944 60.097 -1.153 RESID 38 (T): CB 71.818 71.818 70.394 1.424 RESID 38 (T): H 8.189 8.189 7.537 0.652 RESID 39 (S): N 110.757 110.757 118.695 -7.938 RESID 39 (S): HA 4.057 4.057 4.325 -0.268 RESID 39 (S): C 174.904 174.904 174.654 0.250 RESID 39 (S): CA 60.938 60.938 59.805 1.133 RESID 39 (S): CB 63.218 63.218 62.943 0.275 RESID 39 (S): H 8.590 8.590 8.454 0.136 RESID 40 (T): N 129.807 129.807 112.010 17.797 RESID 40 (T): HA 4.453 4.453 3.886 0.567 RESID 40 (T): C 174.928 174.928 172.867 2.061 RESID 40 (T): CA 60.351 60.351 62.766 -2.414 RESID 40 (T): CB 69.910 69.910 67.998 1.912 RESID 40 (T): H 7.570 7.570 8.394 -0.824 RESID 41 (K): N 125.614 125.614 119.573 6.041 RESID 41 (K): HA 4.712 4.712 4.599 0.113 RESID 41 (K): C 174.907 174.907 174.372 0.535 RESID 41 (K): CA 55.738 55.738 54.722 1.016 RESID 41 (K): CB 37.042 37.042 35.737 1.305 RESID 41 (K): H 7.425 7.425 7.787 -0.362 RESID 42 (W): N 124.827 124.827 122.988 1.839 RESID 42 (W): HA 5.102 5.102 5.123 -0.021 RESID 42 (W): C 173.384 173.384 174.703 -1.319 RESID 42 (W): CA 54.402 54.402 52.887 1.515 RESID 42 (W): CB 29.891 29.891 29.595 0.296 RESID 42 (W): H 8.590 8.590 8.680 -0.090 RESID 43 (P): HA 4.447 4.447 4.488 -0.041 RESID 43 (P): C 174.990 174.990 176.116 -1.126 RESID 43 (P): CA 62.551 62.551 62.838 -0.287 RESID 43 (P): CB 32.095 32.095 32.350 -0.255 RESID 44 (E): N 120.080 120.080 122.914 -2.834 RESID 44 (E): HA 3.965 3.965 4.168 -0.203 RESID 44 (E): C 175.699 175.699 176.387 -0.688 RESID 44 (E): CA 56.206 56.206 56.189 0.017 RESID 44 (E): CB 29.582 29.582 30.458 -0.876 RESID 44 (E): H 8.134 8.134 8.505 -0.371 RESID 45 (L): N 125.972 125.972 124.087 1.885 RESID 45 (L): HA 3.963 3.963 4.867 -0.904 RESID 45 (L): C 176.242 176.242 175.775 0.467 RESID 45 (L): CA 51.731 51.731 51.561 0.170 RESID 45 (L): CB 41.312 41.312 40.339 0.973 RESID 45 (L): H 8.363 8.363 8.362 0.001 RESID 46 (P): HA 4.174 4.174 4.113 0.061 RESID 46 (P): C 177.702 177.702 176.104 1.598 RESID 46 (P): CA 63.820 63.820 63.808 0.012 RESID 46 (P): CB 31.561 31.561 31.927 -0.366 RESID 47 (V): N 119.474 119.474 117.995 1.479 RESID 47 (V): HA 4.235 4.235 3.830 0.405 RESID 47 (V): C 175.178 175.178 175.901 -0.723 RESID 47 (V): CA 62.016 62.016 62.890 -0.874 RESID 47 (V): CB 32.148 32.148 32.771 -0.623 RESID 47 (V): H 7.836 7.836 8.032 -0.196 RESID 48 (K): N 124.385 124.385 124.151 0.234 RESID 48 (K): HA 4.309 4.309 4.646 -0.337 RESID 48 (K): C 176.534 176.534 175.235 1.299 RESID 48 (K): CA 57.141 57.141 55.789 1.352 RESID 48 (K): CB 33.832 33.832 33.437 0.395 RESID 48 (K): H 8.638 8.638 8.287 0.351 RESID 49 (E): N 118.262 118.262 117.511 0.751 RESID 49 (E): HA 5.231 5.231 4.608 0.623 RESID 49 (E): C 174.552 174.552 174.169 0.383 RESID 49 (E): CA 55.271 55.271 55.953 -0.682 RESID 49 (E): CB 33.297 33.297 32.567 0.730 RESID 49 (E): H 7.473 7.473 7.573 -0.100 RESID 50 (A): N 124.186 124.186 128.920 -4.734 RESID 50 (A): HA 4.451 4.451 4.604 -0.153 RESID 50 (A): C 177.890 177.890 176.425 1.465 RESID 50 (A): CA 53.133 53.133 52.368 0.765 RESID 50 (A): CB 23.613 23.613 19.791 3.822 RESID 50 (A): H 8.902 8.902 8.879 0.023 RESID 51 (G): N 109.041 109.041 104.358 4.683 RESID 51 (G): C 173.759 173.759 174.469 -0.710 RESID 51 (G): CA 47.657 47.657 45.623 2.034 RESID 51 (G): H 9.113 9.113 8.643 0.470 RESID 52 (G): N 104.272 104.272 106.787 -2.515 RESID 52 (G): C 174.156 174.156 172.886 1.270 RESID 52 (G): CA 45.520 45.520 45.513 0.007 RESID 52 (G): H 8.873 8.873 8.293 0.580 RESID 53 (F): N 120.324 120.324 119.870 0.454 RESID 53 (F): HA 5.157 5.157 5.687 -0.530 RESID 53 (F): C 175.574 175.574 174.228 1.346 RESID 53 (F): CA 56.940 56.940 54.794 2.146 RESID 53 (F): CB 41.379 41.379 43.248 -1.869 RESID 53 (F): H 8.278 8.278 7.594 0.684 RESID 54 (C): N 116.465 116.465 118.118 -1.653 RESID 54 (C): HA 5.660 5.660 5.040 0.620 RESID 54 (C): C 173.092 173.092 173.250 -0.158 RESID 54 (C): CA 54.997 54.997 56.045 -1.048 RESID 54 (C): CB 44.496 44.496 29.138 15.358 RESID 54 (C): H 9.911 9.911 9.264 0.647 RESID 55 (I): N 119.910 119.910 123.336 -3.426 RESID 55 (I): HA 5.311 5.311 5.223 0.088 RESID 55 (I): C 175.366 175.366 175.962 -0.596 RESID 55 (I): CA 60.480 60.480 60.114 0.366 RESID 55 (I): CB 40.699 40.699 41.082 -0.383 RESID 55 (I): H 7.971 7.971 8.463 -0.492 RESID 56 (R): N 122.445 122.445 120.439 2.006 RESID 56 (R): HA 4.621 4.621 4.724 -0.103 RESID 56 (R): C 174.948 174.948 174.176 0.772 RESID 56 (R): CA 53.467 53.467 53.855 -0.388 RESID 56 (R): CB 36.410 36.410 35.091 1.319 RESID 56 (R): H 8.927 8.927 8.129 0.798 RESID 57 (M): N 119.875 119.875 119.485 0.390 RESID 57 (M): HA 4.574 4.574 4.532 0.042 RESID 57 (M): C 175.845 175.845 175.849 -0.004 RESID 57 (M): CA 55.204 55.204 55.261 -0.057 RESID 57 (M): CB 32.162 32.162 34.376 -2.213 RESID 57 (M): H 9.022 9.022 8.541 0.481 RESID 58 (S): N 114.338 114.338 117.361 -3.023 RESID 58 (S): HA 5.138 5.138 4.377 0.761 RESID 58 (S): C 175.866 175.866 174.947 0.919 RESID 58 (S): CA 56.084 56.084 59.553 -3.469 RESID 58 (S): CB 63.977 63.977 63.978 -0.001 RESID 58 (S): H 8.559 8.559 8.627 -0.068 RESID 59 (G): N 116.880 116.880 108.003 8.877 RESID 59 (G): C 172.257 172.257 173.702 -1.445 RESID 59 (G): CA 43.702 43.702 44.976 -1.274 RESID 59 (G): H 8.919 8.919 7.982 0.937 RESID 60 (Q): N 121.745 121.745 118.973 2.772 RESID 60 (Q): HA 4.391 4.391 4.488 -0.097 RESID 60 (Q): C 177.222 177.222 177.005 0.217 RESID 60 (Q): CA 56.005 56.005 56.255 -0.250 RESID 60 (Q): CB 28.842 28.842 29.257 -0.415 RESID 60 (Q): H 8.575 8.575 8.321 0.254 RESID 61 (A): N 128.305 128.305 126.131 2.174 RESID 61 (A): HA 3.399 3.399 4.150 -0.751 RESID 61 (A): C 178.704 178.704 179.578 -0.874 RESID 61 (A): CA 55.289 55.289 54.977 0.312 RESID 61 (A): CB 15.932 15.932 17.896 -1.964 RESID 61 (A): H 8.576 8.576 8.597 -0.021 RESID 62 (K): N 114.337 114.337 118.262 -3.925 RESID 62 (K): HA 4.176 4.176 4.225 -0.049 RESID 62 (K): C 177.327 177.327 177.164 0.163 RESID 62 (K): CA 58.076 58.076 57.559 0.517 RESID 62 (K): CB 32.295 32.295 32.542 -0.247 RESID 62 (K): H 8.272 8.272 8.104 0.168 RESID 63 (G): N 107.059 107.059 108.968 -1.909 RESID 63 (G): C 173.759 173.759 172.691 1.068 RESID 63 (G): CA 44.785 44.785 44.381 0.404 RESID 63 (G): H 7.813 7.813 8.212 -0.399 RESID 64 (I): N 122.496 122.496 122.251 0.245 RESID 64 (I): HA 4.456 4.456 4.397 0.059 RESID 64 (I): C 176.033 176.033 176.332 -0.299 RESID 64 (I): CA 58.543 58.543 57.677 0.866 RESID 64 (I): CB 37.972 37.972 40.280 -2.308 RESID 64 (I): H 7.256 7.256 7.504 -0.248 RESID 65 (L): N 128.858 128.858 124.916 3.942 RESID 65 (L): HA 4.253 4.253 4.151 0.102 RESID 65 (L): C 178.203 178.203 175.796 2.407 RESID 65 (L): CA 55.538 55.538 56.451 -0.913 RESID 65 (L): CB 42.536 42.536 41.570 0.966 RESID 65 (L): H 8.417 8.417 8.645 -0.228 RESID 66 (E): N 119.109 119.109 123.427 -4.318 RESID 66 (E): HA 4.241 4.241 4.712 -0.471 RESID 66 (E): C 177.436 177.436 176.644 0.792 RESID 66 (E): CA 57.258 57.258 55.807 1.451 RESID 66 (E): CB 29.099 29.099 32.054 -2.955 RESID 66 (E): H 8.590 8.590 8.395 0.195 RESID 67 (G): N 108.490 108.490 111.769 -3.279 RESID 67 (G): C 173.551 173.551 173.387 0.164 RESID 67 (G): CA 46.121 46.121 45.679 0.442 RESID 67 (G): H 9.498 9.498 8.889 0.609 RESID 68 (K): N 117.773 117.773 119.416 -1.643 RESID 68 (K): HA 4.796 4.796 4.555 0.241 RESID 68 (K): C 175.637 175.637 174.518 1.119 RESID 68 (K): CA 54.269 54.269 54.631 -0.362 RESID 68 (K): CB 35.702 35.702 35.153 0.549 RESID 68 (K): H 7.604 7.604 7.550 0.054 RESID 69 (F): N 114.518 114.518 122.648 -8.130 RESID 69 (F): HA 4.472 4.472 4.479 -0.007 RESID 69 (F): C 172.591 172.591 174.281 -1.690 RESID 69 (F): CA 59.078 59.078 55.248 3.829 RESID 69 (F): CB 40.377 40.377 39.711 0.666 RESID 69 (F): H 8.439 8.439 8.583 -0.144 RESID 70 (T): N 115.260 115.260 117.348 -2.088 RESID 70 (T): HA 4.602 4.602 4.777 -0.175 RESID 70 (T): C 172.508 172.508 172.461 0.047 RESID 70 (T): CA 62.484 62.484 61.682 0.802 RESID 70 (T): CB 71.367 71.367 72.160 -0.793 RESID 70 (T): H 8.474 8.474 8.384 0.090 RESID 71 (L): N 128.144 128.144 121.962 6.182 RESID 71 (L): HA 4.508 4.508 4.767 -0.259 RESID 71 (L): CA 53.935 53.935 53.395 0.541 RESID 71 (L): CB 46.855 46.855 46.156 0.699 RESID 71 (L): H 9.284 9.284 8.050 1.234 RESID 72 (K): N 122.603 122.603 120.547 2.056 RESID 72 (K): HA 5.388 5.388 5.007 0.381 RESID 72 (K): C 171.972 171.972 174.555 -2.583 RESID 72 (K): CA 54.402 54.402 54.322 0.080 RESID 72 (K): CB 38.592 38.592 35.977 2.615 RESID 72 (K): H 9.123 9.123 7.942 1.181 RESID 73 (A): N 128.927 128.927 128.205 0.722 RESID 73 (A): HA 5.851 5.851 5.577 0.274 RESID 73 (A): C 175.324 175.324 175.594 -0.270 RESID 73 (A): CA 49.126 49.126 49.555 -0.429 RESID 73 (A): CB 21.476 21.476 22.552 -1.076 RESID 73 (A): H 9.178 9.178 8.898 0.280 RESID 74 (V): N 123.425 123.425 120.710 2.715 RESID 74 (V): HA 4.139 4.139 4.037 0.102 RESID 74 (V): C 173.425 173.425 173.963 -0.538 RESID 74 (V): CA 60.850 60.850 59.675 1.175 RESID 74 (V): CB 35.768 35.768 36.436 -0.668 RESID 74 (V): H 8.727 8.727 8.790 -0.063 RESID 75 (A): N 130.762 130.762 126.395 4.367 RESID 75 (A): HA 3.658 3.658 3.402 0.256 RESID 75 (A): C 177.327 177.327 178.628 -1.301 RESID 75 (A): CA 53.200 53.200 51.804 1.396 RESID 75 (A): CB 19.606 19.606 18.996 0.610 RESID 75 (A): H 9.164 9.164 7.666 1.498 RESID 76 (L): N 119.175 119.175 123.891 -4.716 RESID 76 (L): HA 3.794 3.794 3.985 -0.191 RESID 76 (L): C 178.036 178.036 177.254 0.782 RESID 76 (L): CA 58.276 58.276 57.189 1.087 RESID 76 (L): CB 41.846 41.846 42.047 -0.201 RESID 76 (L): H 8.269 8.269 8.701 -0.432 RESID 77 (D): N 115.777 115.777 114.111 1.666 RESID 77 (D): HA 4.796 4.796 4.719 0.077 RESID 77 (D): C 176.012 176.012 177.210 -1.198 RESID 77 (D): CA 51.731 51.731 53.927 -2.196 RESID 77 (D): CB 40.176 40.176 40.643 -0.467 RESID 77 (D): H 7.715 7.715 8.143 -0.428 RESID 78 (R): N 122.846 122.846 119.745 3.101 RESID 78 (R): HA 4.083 4.083 4.103 -0.020 RESID 78 (R): C 177.869 177.869 176.873 0.996 RESID 78 (R): CA 57.408 57.408 58.364 -0.956 RESID 78 (R): CB 29.624 29.624 29.197 0.427 RESID 78 (R): H 8.408 8.408 7.263 1.145 RESID 79 (E): N 118.091 118.091 118.667 -0.576 RESID 79 (E): HA 4.019 4.019 4.048 -0.029 RESID 79 (E): C 177.930 177.930 177.113 0.817 RESID 79 (E): CA 58.324 58.324 58.403 -0.079 RESID 79 (E): CB 29.134 29.134 29.256 -0.121 RESID 79 (E): H 7.888 7.888 8.311 -0.423 RESID 80 (A): N 120.528 120.528 118.703 1.825 RESID 80 (A): HA 4.102 4.102 4.436 -0.334 RESID 80 (A): C 178.142 178.142 176.851 1.291 RESID 80 (A): CA 53.067 53.067 52.800 0.267 RESID 80 (A): CB 19.272 19.272 20.627 -1.355 RESID 80 (A): H 7.175 7.175 7.990 -0.815 RESID 81 (E): N 115.377 115.377 117.409 -2.032 RESID 81 (E): HA 4.762 4.762 4.906 -0.144 RESID 81 (E): C 171.047 171.047 175.109 -4.062 RESID 81 (E): CA 52.198 52.198 52.592 -0.394 RESID 81 (E): CB 30.693 30.693 28.925 1.768 RESID 81 (E): H 7.457 7.457 7.502 -0.045 RESID 82 (P): HA 4.697 4.697 4.168 0.529 RESID 82 (P): C 177.636 177.636 177.128 0.508 RESID 82 (P): CA 62.591 62.591 63.788 -1.197 RESID 82 (P): CB 32.832 32.832 31.885 0.947 RESID 83 (R): N 118.488 118.488 117.844 0.644 RESID 83 (R): HA 4.574 4.574 4.529 0.045 RESID 83 (R): C 176.870 176.870 175.588 1.282 RESID 83 (R): CA 57.044 57.044 57.185 -0.141 RESID 83 (R): CB 31.176 31.176 30.534 0.642 RESID 83 (R): H 8.554 8.554 8.140 0.414 RESID 84 (V): N 111.376 111.376 119.495 -8.119 RESID 84 (V): HA 5.027 5.027 5.047 -0.020 RESID 84 (V): C 174.302 174.302 174.248 0.054 RESID 84 (V): CA 58.543 58.543 59.952 -1.409 RESID 84 (V): CB 34.690 34.690 34.927 -0.237 RESID 84 (V): H 8.304 8.304 8.201 0.103 RESID 85 (L): N 122.000 122.000 122.306 -0.306 RESID 85 (L): HA 5.328 5.328 5.144 0.184 RESID 85 (L): C 175.491 175.491 174.135 1.356 RESID 85 (L): CA 52.866 52.866 53.077 -0.211 RESID 85 (L): CB 47.122 47.122 46.817 0.305 RESID 85 (L): H 8.095 8.095 8.967 -0.872 RESID 86 (R): N 119.409 119.409 121.463 -2.054 RESID 86 (R): HA 5.470 5.470 5.283 0.187 RESID 86 (R): C 174.928 174.928 173.376 1.552 RESID 86 (R): CA 54.202 54.202 54.860 -0.658 RESID 86 (R): CB 35.635 35.635 34.222 1.413 RESID 86 (R): H 8.851 8.851 8.163 0.688 RESID 87 (L): N 122.550 122.550 123.768 -1.218 RESID 87 (L): HA 5.074 5.074 5.045 0.029 RESID 87 (L): C 174.406 174.406 174.280 0.126 RESID 87 (L): CA 55.004 55.004 53.923 1.081 RESID 87 (L): CB 48.124 48.124 46.405 1.719 RESID 87 (L): H 8.798 8.798 8.080 0.718 RESID 88 (N): N 125.347 125.347 123.772 1.575 RESID 88 (N): HA 5.423 5.423 5.468 -0.045 RESID 88 (N): C 176.576 176.576 176.880 -0.304 RESID 88 (N): CA 50.863 50.863 51.280 -0.417 RESID 88 (N): CB 40.577 40.577 40.099 0.478 RESID 88 (N): H 7.376 7.376 8.187 -0.811 RESID 89 (E): N 114.953 114.953 118.591 -3.638 RESID 89 (E): HA 3.396 3.396 4.243 -0.847 RESID 89 (E): C 176.684 176.684 176.977 -0.293 RESID 89 (E): CA 58.540 58.540 58.945 -0.405 RESID 89 (E): CB 27.870 27.870 28.658 -0.788 RESID 89 (E): H 7.586 7.586 8.294 -0.708 RESID 90 (S): N 117.110 117.110 113.766 3.344 RESID 90 (S): HA 4.442 4.442 4.373 0.069 RESID 90 (S): C 174.051 174.051 175.176 -1.125 RESID 90 (S): CA 58.895 58.895 57.968 0.927 RESID 90 (S): CB 63.886 63.886 63.432 0.454 RESID 90 (S): H 7.385 7.385 7.632 -0.247 RESID 91 (L): N 116.559 116.559 118.928 -2.369 RESID 91 (L): HA 3.697 3.697 4.017 -0.320 RESID 91 (L): C 175.825 175.825 175.861 -0.036 RESID 91 (L): CA 56.042 56.042 56.257 -0.215 RESID 91 (L): CB 37.705 37.705 38.867 -1.161 RESID 91 (L): H 8.704 8.704 7.698 1.006 RESID 92 (T): N 115.529 115.529 115.835 -0.306 RESID 92 (T): HA 4.254 4.254 4.385 -0.131 RESID 92 (T): C 173.425 173.425 173.005 0.420 RESID 92 (T): CA 62.617 62.617 62.851 -0.234 RESID 92 (T): CB 69.096 69.096 69.674 -0.578 RESID 92 (T): H 7.704 7.704 8.421 -0.717 RESID 93 (A): N 130.459 130.459 131.517 -1.058 RESID 93 (A): HA 5.687 5.687 5.403 0.284 RESID 93 (A): C 177.201 177.201 175.490 1.711 RESID 93 (A): CA 50.262 50.262 49.560 0.702 RESID 93 (A): CB 21.810 21.810 22.031 -0.221 RESID 93 (A): H 9.002 9.002 8.491 0.511 RESID 94 (V): N 117.872 117.872 120.829 -2.957 RESID 94 (V): HA 4.904 4.904 4.854 0.050 RESID 94 (V): C 173.613 173.613 173.732 -0.119 RESID 94 (V): CA 59.679 59.679 60.531 -0.852 RESID 94 (V): CB 36.036 36.036 36.350 -0.314 RESID 94 (V): H 8.833 8.833 8.200 0.633 RESID 95 (V): N 121.842 121.842 128.594 -6.752 RESID 95 (V): HA 5.253 5.253 4.816 0.437 RESID 95 (V): C 174.552 174.552 173.830 0.722 RESID 95 (V): CA 57.942 57.942 59.196 -1.254 RESID 95 (V): CB 34.900 34.900 34.637 0.263 RESID 95 (V): H 9.286 9.286 8.746 0.540 RESID 96 (C): N 126.839 126.839 124.192 2.647 RESID 96 (C): HA 5.423 5.423 5.055 0.368 RESID 96 (C): C 174.135 174.135 175.597 -1.462 RESID 96 (C): CA 54.269 54.269 57.914 -3.645 RESID 96 (C): CB 46.455 46.455 30.767 15.688 RESID 96 (C): H 9.452 9.452 8.966 0.486 RESID 97 (G): N 109.718 109.718 108.239 1.479 RESID 97 (G): C 172.639 172.639 172.925 -0.286 RESID 97 (G): CA 46.388 46.388 45.336 1.052 RESID 97 (G): H 8.355 8.355 8.703 -0.348 RESID 98 (K): N 114.844 114.844 120.211 -5.367 RESID 98 (K): HA 4.744 4.744 4.715 0.029 RESID 98 (K): C 174.051 174.051 174.497 -0.446 RESID 98 (K): CA 54.336 54.336 54.823 -0.487 RESID 98 (K): CB 35.528 35.528 35.457 0.071 RESID 98 (K): H 7.632 7.632 7.984 -0.352 RESID 99 (M): N 124.801 124.801 127.151 -2.350 RESID 99 (M): HA 5.017 5.017 4.718 0.299 RESID 99 (M): C 176.337 176.337 175.017 1.320 RESID 99 (M): CA 54.803 54.803 55.114 -0.311 RESID 99 (M): CB 34.646 34.646 33.520 1.126 RESID 99 (M): H 8.759 8.759 8.876 -0.117 RESID 100 (K): N 126.252 126.252 126.052 0.200 RESID 100 (K): HA 4.376 4.376 4.484 -0.108 RESID 100 (K): C 177.222 177.222 177.355 -0.133 RESID 100 (K): CA 56.455 56.455 57.189 -0.734 RESID 100 (K): CB 32.429 32.429 33.177 -0.748 RESID 100 (K): H 8.602 8.602 8.252 0.350 RESID 101 (G): N 108.944 108.944 106.348 2.596 RESID 101 (G): C 173.613 173.613 174.314 -0.701 RESID 101 (G): CA 44.585 44.585 44.143 0.442 RESID 101 (G): H 8.385 8.385 7.882 0.503 RESID 102 (K): N 118.594 118.594 119.504 -0.910 RESID 102 (K): HA 4.414 4.414 3.984 0.430 RESID 102 (K): C 176.867 176.867 175.997 0.870 RESID 102 (K): CA 55.872 55.872 58.765 -2.893 RESID 102 (K): CB 33.023 33.023 31.988 1.035 RESID 102 (K): H 8.436 8.436 7.982 0.454 RESID 103 (G): N 110.581 110.581 106.337 4.244 RESID 103 (G): C 171.631 171.631 172.359 -0.728 RESID 103 (G): CA 45.920 45.920 44.485 1.435 RESID 103 (G): H 8.443 8.443 7.885 0.558 RESID 104 (S): N 113.710 113.710 116.734 -3.024 RESID 104 (S): HA 4.697 4.697 4.791 -0.094 RESID 104 (S): C 174.680 174.680 174.157 0.523 RESID 104 (S): CA 57.331 57.331 56.412 0.919 RESID 104 (S): CB 66.178 66.178 66.732 -0.554 RESID 104 (S): H 8.535 8.535 8.037 0.498 RESID 105 (C): N 118.835 118.835 120.376 -1.541 RESID 105 (C): HA 4.612 4.612 4.470 0.142 RESID 105 (C): C 176.502 176.502 176.519 -0.017 RESID 105 (C): CA 57.136 57.136 60.201 -3.065 RESID 105 (C): CB 40.412 40.412 27.013 13.399 RESID 105 (C): H 10.009 10.009 8.967 1.042 RESID 106 (T): N 107.957 107.957 114.235 -6.278 RESID 106 (T): HA 4.574 4.574 3.886 0.688 RESID 106 (T): C 175.178 175.178 173.424 1.754 RESID 106 (T): CA 61.014 61.014 64.172 -3.158 RESID 106 (T): CB 68.495 68.495 67.871 0.624 RESID 106 (T): H 8.030 8.030 8.801 -0.771 RESID 107 (D): N 120.763 120.763 118.156 2.607 RESID 107 (D): HA 4.320 4.320 4.730 -0.410 RESID 107 (D): C 177.264 177.264 175.993 1.271 RESID 107 (D): CA 55.004 55.004 54.752 0.252 RESID 107 (D): CB 40.844 40.844 43.541 -2.697 RESID 107 (D): H 7.531 7.531 8.011 -0.480 RESID 108 (G): N 108.602 108.602 109.598 -0.996 RESID 108 (G): C 174.698 174.698 173.469 1.229 RESID 108 (G): CA 45.653 45.653 45.649 0.004 RESID 108 (G): H 8.591 8.591 7.900 0.691 RESID 109 (E): N 120.191 120.191 120.358 -0.167 RESID 109 (E): HA 4.452 4.452 4.372 0.080 RESID 109 (E): C 176.472 176.472 175.663 0.809 RESID 109 (E): CA 55.678 55.678 56.518 -0.840 RESID 109 (E): CB 30.884 30.884 30.294 0.590 RESID 109 (E): H 8.292 8.292 7.833 0.459 RESID 110 (E): N 116.857 116.857 119.276 -2.419 RESID 110 (E): HA 4.216 4.216 4.379 -0.163 RESID 110 (E): C 176.381 176.381 174.811 1.570 RESID 110 (E): CA 57.136 57.136 56.154 0.982 RESID 110 (E): CB 31.273 31.273 31.218 0.055 RESID 110 (E): H 9.028 9.028 8.515 0.513 RESID 111 (I): N 109.164 109.164 114.798 -5.634 RESID 111 (I): HA 4.835 4.835 5.029 -0.194 RESID 111 (I): C 176.868 176.868 174.481 2.387 RESID 111 (I): CA 59.142 59.142 59.467 -0.325 RESID 111 (I): CB 43.115 43.115 41.821 1.294 RESID 111 (I): H 7.022 7.022 7.239 -0.217 RESID 112 (F): N 118.509 118.509 122.992 -4.483 RESID 112 (F): HA 5.112 5.112 4.927 0.185 RESID 112 (F): C 174.171 174.171 173.658 0.513 RESID 112 (F): CA 57.791 57.791 55.448 2.343 RESID 112 (F): CB 42.859 42.859 39.895 2.964 RESID 112 (F): H 8.605 8.605 7.984 0.621 RESID 113 (R): N 119.908 119.908 124.012 -4.104 RESID 113 (R): HA 4.772 4.772 4.415 0.357 RESID 113 (R): C 176.930 176.930 175.954 0.976 RESID 113 (R): CA 55.404 55.404 54.105 1.299 RESID 113 (R): CB 33.431 33.431 31.363 2.068 RESID 113 (R): H 9.352 9.352 7.619 1.733 RESID 114 (G): N 109.477 109.477 112.735 -3.258 RESID 114 (G): C 173.738 173.738 173.889 -0.151 RESID 114 (G): CA 44.451 44.451 46.139 -1.688 RESID 114 (G): H 8.467 8.467 8.499 -0.032 RESID 115 (N): N 119.193 119.193 120.118 -0.925 RESID 115 (N): HA 4.734 4.734 4.841 -0.107 RESID 115 (N): C 173.530 173.530 173.514 0.016 RESID 115 (N): CA 52.733 52.733 52.658 0.075 RESID 115 (N): CB 39.642 39.642 39.935 -0.293 RESID 115 (N): H 8.523 8.523 8.388 0.135 RESID 116 (D): N 120.602 120.602 117.641 2.961 RESID 116 (D): HA 5.083 5.083 5.338 -0.255 RESID 116 (D): C 174.030 174.030 174.525 -0.495 RESID 116 (D): CA 54.269 54.269 52.389 1.881 RESID 116 (D): CB 43.983 43.983 44.354 -0.371 RESID 116 (D): H 8.098 8.098 7.825 0.273 RESID 117 (A): N 123.146 123.146 120.481 2.665 RESID 117 (A): HA 4.716 4.716 4.514 0.202 RESID 117 (A): C 175.345 175.345 176.027 -0.682 RESID 117 (A): CA 50.462 50.462 50.873 -0.411 RESID 117 (A): CB 23.145 23.145 21.934 1.210 RESID 117 (A): H 8.979 8.979 8.137 0.842 RESID 118 (E): N 115.917 115.917 116.044 -0.127 RESID 118 (E): HA 3.895 3.895 3.996 -0.101 RESID 118 (E): C 177.181 177.181 174.702 2.479 RESID 118 (E): CA 56.358 56.358 57.466 -1.108 RESID 118 (E): CB 26.752 26.752 27.419 -0.667 RESID 118 (E): H 8.829 8.829 8.745 0.084 RESID 119 (C): N 119.476 119.476 116.701 2.775 RESID 119 (C): HA 5.470 5.470 5.401 0.069 RESID 119 (C): C 174.738 174.738 174.609 0.129 RESID 119 (C): CA 56.164 56.164 57.219 -1.055 RESID 119 (C): CB 44.458 44.458 31.364 13.094 RESID 119 (C): H 8.671 8.671 8.094 0.577 RESID 120 (R): N 123.444 123.444 121.848 1.596 RESID 120 (R): HA 4.925 4.925 5.011 -0.086 RESID 120 (R): C 172.028 172.028 173.172 -1.144 RESID 120 (R): CA 53.668 53.668 53.084 0.584 RESID 120 (R): CB 31.561 31.561 30.685 0.876 RESID 120 (R): H 9.238 9.238 9.213 0.025 RESID 121 (P): HA 4.546 4.546 4.730 -0.184 RESID 121 (P): C 176.138 176.138 175.477 0.661 RESID 121 (P): CA 64.020 64.020 63.109 0.911 RESID 121 (P): CB 32.162 32.162 31.990 0.172 RESID 122 (F): N 124.392 124.392 125.353 -0.961 RESID 122 (F): HA 4.706 4.706 4.795 -0.089 RESID 122 (F): C 175.032 175.032 174.238 0.794 RESID 122 (F): CA 57.408 57.408 56.331 1.077 RESID 122 (F): CB 40.377 40.377 42.843 -2.466 RESID 122 (F): H 8.335 8.335 8.836 -0.501 RESID 123 (T): N 118.912 118.912 114.541 4.371 RESID 123 (T): HA 4.140 4.140 4.586 -0.446 RESID 123 (T): C 173.071 173.071 173.847 -0.776 RESID 123 (T): CA 60.948 60.948 59.681 1.267 RESID 123 (T): CB 69.430 69.430 70.342 -0.912 RESID 123 (T): H 8.146 8.146 7.887 0.259 N HA C CA CB H RESID 8 (S): -0.624 0.061 0.050 -0.010 1.073 0.380 RESID 9 (A): -1.801 0.032 -0.082 0.362 -1.139 0.743 RESID 10 (N): 3.150 -0.027 0.084 -0.754 2.002 -0.018 RESID 11 (L): 5.137 0.796 0.710 1.505 1.148 0.683 RESID 12 (R): -0.588 0.015 0.870 2.240 1.129 -0.008 RESID 13 (A): 1.623 0.021 1.433 -0.147 -0.240 0.248 RESID 14 (A): 1.340 -0.202 -0.242 1.010 -0.711 0.675 RESID 15 (H): 0.807 -0.441 -0.660 0.056 1.708 -0.273 RESID 16 (A): 0.187 -0.474 1.852 1.548 -0.942 0.419 RESID 17 (A): -1.587 0.092 0.865 -0.291 1.669 0.170 RESID 18 (L): 1.976 -0.243 -0.606 1.344 0.856 0.011 RESID 19 (L): -2.050 -0.294 1.205 -0.272 0.308 0.432 RESID 20 (E): 1.897 0.034 1.030 0.094 -0.162 -0.699 RESID 21 (N): 0.903 -0.162 0.049 0.083 1.835 -0.058 RESID 22 (A): 1.328 -0.240 -0.484 0.225 -0.342 0.457 RESID 23 (R): 3.070 0.009 1.536 0.662 -0.204 -0.128 RESID 24 (F): 0.680 -0.021 -0.535 -0.311 -1.202 -0.073 RESID 25 (M): 1.738 -0.303 0.876 -1.187 -1.823 -0.710 RESID 26 (E): 0.724 0.007 -0.042 0.354 0.250 -0.131 RESID 27 (Q): 2.383 -0.124 0.082 0.937 -0.666 -0.288 RESID 28 (F): 2.435 -0.179 0.208 0.547 0.305 0.263 RESID 29 (Y): 2.132 -0.344 2.275 -0.079 0.149 0.641 RESID 30 (A): 0.790 -0.046 -3.753 0.603 -0.429 0.355 RESID 31 (K): -0.846 -0.013 0.464 -0.076 -0.193 -0.765 RESID 32 (K): 0.312 -0.132 1.030 -0.427 -0.527 0.469 RESID 33 (G): 2.847 ----- -1.489 0.073 ----- 0.783 RESID 34 (S): -3.904 -1.027 -0.513 -0.994 -1.562 -1.006 RESID 35 (F): 0.172 0.297 -2.678 0.684 0.320 0.511 RESID 36 (K): -5.485 0.116 -0.047 -1.102 -0.218 0.447 RESID 37 (L): 4.531 -0.278 0.458 2.231 2.103 0.097 RESID 38 (T): -4.012 0.047 1.225 -1.153 1.424 0.652 RESID 39 (S): -7.938 -0.268 0.250 1.133 0.275 0.136 RESID 40 (T): 17.797 0.567 2.061 -2.414 1.912 -0.824 RESID 41 (K): 6.041 0.113 0.535 1.016 1.305 -0.362 RESID 42 (W): 1.839 -0.021 -1.319 1.515 0.296 -0.090 RESID 43 (P): ----- -0.041 -1.126 -0.287 -0.255 ----- RESID 44 (E): -2.834 -0.203 -0.688 0.017 -0.876 -0.371 RESID 45 (L): 1.885 -0.904 0.467 0.170 0.973 0.001 RESID 46 (P): ----- 0.061 1.598 0.012 -0.366 ----- RESID 47 (V): 1.479 0.405 -0.723 -0.874 -0.623 -0.196 RESID 48 (K): 0.234 -0.337 1.299 1.352 0.395 0.351 RESID 49 (E): 0.751 0.623 0.383 -0.682 0.730 -0.100 RESID 50 (A): -4.734 -0.153 1.465 0.765 3.822 0.023 RESID 51 (G): 4.683 ----- -0.710 2.034 ----- 0.470 RESID 52 (G): -2.515 ----- 1.270 0.007 ----- 0.580 RESID 53 (F): 0.454 -0.530 1.346 2.146 -1.869 0.684 RESID 54 (C): -1.653 0.620 -0.158 -1.048 15.358 0.647 RESID 55 (I): -3.426 0.088 -0.596 0.366 -0.383 -0.492 RESID 56 (R): 2.006 -0.103 0.772 -0.388 1.319 0.798 RESID 57 (M): 0.390 0.042 -0.004 -0.057 -2.213 0.481 RESID 58 (S): -3.023 0.761 0.919 -3.469 -0.001 -0.068 RESID 59 (G): 8.877 ----- -1.445 -1.274 ----- 0.937 RESID 60 (Q): 2.772 -0.097 0.217 -0.250 -0.415 0.254 RESID 61 (A): 2.174 -0.751 -0.874 0.312 -1.964 -0.021 RESID 62 (K): -3.925 -0.049 0.163 0.517 -0.247 0.168 RESID 63 (G): -1.909 ----- 1.068 0.404 ----- -0.399 RESID 64 (I): 0.245 0.059 -0.299 0.866 -2.308 -0.248 RESID 65 (L): 3.942 0.102 2.407 -0.913 0.966 -0.228 RESID 66 (E): -4.318 -0.471 0.792 1.451 -2.955 0.195 RESID 67 (G): -3.279 ----- 0.164 0.442 ----- 0.609 RESID 68 (K): -1.643 0.241 1.119 -0.362 0.549 0.054 RESID 69 (F): -8.130 -0.007 -1.690 3.829 0.666 -0.144 RESID 70 (T): -2.088 -0.175 0.047 0.802 -0.793 0.090 RESID 71 (L): 6.182 -0.259 ----- 0.541 0.699 1.234 RESID 72 (K): 2.056 0.381 -2.583 0.080 2.615 1.181 RESID 73 (A): 0.722 0.274 -0.270 -0.429 -1.076 0.280 RESID 74 (V): 2.715 0.102 -0.538 1.175 -0.668 -0.063 RESID 75 (A): 4.367 0.256 -1.301 1.396 0.610 1.498 RESID 76 (L): -4.716 -0.191 0.782 1.087 -0.201 -0.432 RESID 77 (D): 1.666 0.077 -1.198 -2.196 -0.467 -0.428 RESID 78 (R): 3.101 -0.020 0.996 -0.956 0.427 1.145 RESID 79 (E): -0.576 -0.029 0.817 -0.079 -0.121 -0.423 RESID 80 (A): 1.825 -0.334 1.291 0.267 -1.355 -0.815 RESID 81 (E): -2.032 -0.144 -4.062 -0.394 1.768 -0.045 RESID 82 (P): ----- 0.529 0.508 -1.197 0.947 ----- RESID 83 (R): 0.644 0.045 1.282 -0.141 0.642 0.414 RESID 84 (V): -8.119 -0.020 0.054 -1.409 -0.237 0.103 RESID 85 (L): -0.306 0.184 1.356 -0.211 0.305 -0.872 RESID 86 (R): -2.054 0.187 1.552 -0.658 1.413 0.688 RESID 87 (L): -1.218 0.029 0.126 1.081 1.719 0.718 RESID 88 (N): 1.575 -0.045 -0.304 -0.417 0.478 -0.811 RESID 89 (E): -3.638 -0.847 -0.293 -0.405 -0.788 -0.708 RESID 90 (S): 3.344 0.069 -1.125 0.927 0.454 -0.247 RESID 91 (L): -2.369 -0.320 -0.036 -0.215 -1.161 1.006 RESID 92 (T): -0.306 -0.131 0.420 -0.234 -0.578 -0.717 RESID 93 (A): -1.058 0.284 1.711 0.702 -0.221 0.511 RESID 94 (V): -2.957 0.050 -0.119 -0.852 -0.314 0.633 RESID 95 (V): -6.752 0.437 0.722 -1.254 0.263 0.540 RESID 96 (C): 2.647 0.368 -1.462 -3.645 15.688 0.486 RESID 97 (G): 1.479 ----- -0.286 1.052 ----- -0.348 RESID 98 (K): -5.367 0.029 -0.446 -0.487 0.071 -0.352 RESID 99 (M): -2.350 0.299 1.320 -0.311 1.126 -0.117 RESID 100 (K): 0.200 -0.108 -0.133 -0.734 -0.748 0.350 RESID 101 (G): 2.596 ----- -0.701 0.442 ----- 0.503 RESID 102 (K): -0.910 0.430 0.870 -2.893 1.035 0.454 RESID 103 (G): 4.244 ----- -0.728 1.435 ----- 0.558 RESID 104 (S): -3.024 -0.094 0.523 0.919 -0.554 0.498 RESID 105 (C): -1.541 0.142 -0.017 -3.065 13.399 1.042 RESID 106 (T): -6.278 0.688 1.754 -3.158 0.624 -0.771 RESID 107 (D): 2.607 -0.410 1.271 0.252 -2.697 -0.480 RESID 108 (G): -0.996 ----- 1.229 0.004 ----- 0.691 RESID 109 (E): -0.167 0.080 0.809 -0.840 0.590 0.459 RESID 110 (E): -2.419 -0.163 1.570 0.982 0.055 0.513 RESID 111 (I): -5.634 -0.194 2.387 -0.325 1.294 -0.217 RESID 112 (F): -4.483 0.185 0.513 2.343 2.964 0.621 RESID 113 (R): -4.104 0.357 0.976 1.299 2.068 1.733 RESID 114 (G): -3.258 ----- -0.151 -1.688 ----- -0.032 RESID 115 (N): -0.925 -0.107 0.016 0.075 -0.293 0.135 RESID 116 (D): 2.961 -0.255 -0.495 1.881 -0.371 0.273 RESID 117 (A): 2.665 0.202 -0.682 -0.411 1.210 0.842 RESID 118 (E): -0.127 -0.101 2.479 -1.108 -0.667 0.084 RESID 119 (C): 2.775 0.069 0.129 -1.055 13.094 0.577 RESID 120 (R): 1.596 -0.086 -1.144 0.584 0.876 0.025 RESID 121 (P): ----- -0.184 0.661 0.911 0.172 ----- RESID 122 (F): -0.961 -0.089 0.794 1.077 -2.466 -0.501 RESID 123 (T): 4.371 -0.446 -0.776 1.267 -0.912 0.259 DATA CS_STAT_INFO N RMS: 3.590 ppm Count: 113 Average Difference: -0.006 +/- 3.606 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 128 Average Difference: 0.009 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.178 ppm Count: 116 Average Difference: -0.224 +/- 1.161 ppm DATA CS_STAT_INFO CA RMS: 1.214 ppm Count: 117 Average Difference: -0.054 +/- 1.218 ppm DATA CS_STAT_INFO CB RMS: 3.044 ppm Count: 106 Average Difference: -0.656 +/- 2.987 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 113 Average Difference: -0.167 +/- 0.538 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 7 (R): N 122.494 122.494 121.552 0.942 RESID 7 (R): HA 4.350 4.350 4.482 -0.132 RESID 7 (R): C 177.037 177.037 175.099 1.938 RESID 7 (R): CA 56.724 56.724 55.858 0.866 RESID 7 (R): CB 30.881 30.881 32.126 -1.245 RESID 7 (R): H 8.649 8.649 8.127 0.522 RESID 8 (S): N 117.535 117.535 116.671 0.864 RESID 8 (S): HA 4.384 4.384 4.225 0.159 RESID 8 (S): C 174.613 174.613 174.327 0.286 RESID 8 (S): CA 59.412 59.412 59.741 -0.329 RESID 8 (S): CB 63.686 63.686 63.048 0.638 RESID 8 (S): H 8.522 8.522 8.215 0.307 RESID 9 (A): N 126.336 126.336 127.990 -1.654 RESID 9 (A): HA 4.465 4.465 4.589 -0.124 RESID 9 (A): C 178.349 178.349 178.094 0.255 RESID 9 (A): CA 53.067 53.067 51.746 1.321 RESID 9 (A): CB 18.914 18.914 20.465 -1.551 RESID 9 (A): H 8.415 8.415 7.442 0.973 RESID 10 (N): N 121.438 121.438 117.738 3.700 RESID 10 (N): HA 4.686 4.686 4.734 -0.048 RESID 10 (N): C 175.571 175.571 175.868 -0.297 RESID 10 (N): CA 53.247 53.247 53.284 -0.037 RESID 10 (N): CB 39.125 39.125 37.596 1.528 RESID 10 (N): H 9.263 9.263 9.150 0.113 RESID 11 (L): N 125.021 125.021 120.254 4.767 RESID 11 (L): HA 3.621 3.621 2.752 0.869 RESID 11 (L): C 178.567 178.567 177.961 0.606 RESID 11 (L): CA 58.886 58.886 57.432 1.454 RESID 11 (L): CB 42.260 42.260 41.218 1.042 RESID 11 (L): H 8.560 8.560 7.560 1.000 RESID 12 (R): N 117.977 117.977 118.296 -0.319 RESID 12 (R): HA 4.134 4.134 4.071 0.063 RESID 12 (R): C 179.350 179.350 178.619 0.731 RESID 12 (R): CA 60.347 60.347 58.229 2.118 RESID 12 (R): CB 29.691 29.691 28.492 1.199 RESID 12 (R): H 8.114 8.114 8.137 -0.023 RESID 13 (A): N 123.280 123.280 121.388 1.892 RESID 13 (A): HA 4.213 4.213 4.179 0.034 RESID 13 (A): C 180.957 180.957 179.560 1.397 RESID 13 (A): CA 54.402 54.402 54.595 -0.193 RESID 13 (A): CB 17.869 17.869 18.072 -0.203 RESID 13 (A): H 7.871 7.871 7.694 0.177 RESID 14 (A): N 122.111 122.111 120.800 1.311 RESID 14 (A): HA 3.705 3.705 3.912 -0.207 RESID 14 (A): C 178.578 178.578 178.871 -0.293 RESID 14 (A): CA 55.404 55.404 54.377 1.027 RESID 14 (A): CB 17.260 17.260 17.971 -0.711 RESID 14 (A): H 7.930 7.930 7.230 0.700 RESID 15 (H): N 118.502 118.502 117.713 0.789 RESID 15 (H): HA 3.776 3.776 4.227 -0.451 RESID 15 (H): C 176.304 176.304 176.893 -0.589 RESID 15 (H): CA 60.031 60.031 60.026 0.005 RESID 15 (H): CB 31.370 31.370 29.684 1.686 RESID 15 (H): H 8.422 8.422 8.789 -0.367 RESID 16 (A): N 120.116 120.116 119.535 0.581 RESID 16 (A): HA 3.854 3.854 4.334 -0.480 RESID 16 (A): C 180.644 180.644 178.629 2.015 RESID 16 (A): CA 55.471 55.471 53.712 1.759 RESID 16 (A): CB 17.802 17.802 18.873 -1.071 RESID 16 (A): H 7.980 7.980 7.474 0.506 RESID 17 (A): N 121.281 121.281 123.465 -2.184 RESID 17 (A): HA 4.176 4.176 4.071 0.105 RESID 17 (A): C 180.122 180.122 179.117 1.005 RESID 17 (A): CA 54.469 54.469 54.845 -0.376 RESID 17 (A): CB 20.140 20.140 18.558 1.582 RESID 17 (A): H 7.465 7.465 7.486 -0.021 RESID 18 (L): N 120.262 120.262 118.284 1.978 RESID 18 (L): HA 3.807 3.807 4.072 -0.265 RESID 18 (L): C 178.766 178.766 179.377 -0.611 RESID 18 (L): CA 58.744 58.744 57.338 1.406 RESID 18 (L): CB 40.711 40.711 39.880 0.831 RESID 18 (L): H 8.468 8.468 8.508 -0.040 RESID 19 (L): N 119.078 119.078 121.304 -2.226 RESID 19 (L): HA 3.862 3.862 4.172 -0.310 RESID 19 (L): C 179.517 179.517 178.407 1.110 RESID 19 (L): CA 58.009 58.009 58.588 -0.579 RESID 19 (L): CB 41.445 41.445 41.068 0.377 RESID 19 (L): H 8.029 8.029 7.577 0.452 RESID 20 (E): N 121.499 121.499 119.593 1.906 RESID 20 (E): HA 4.027 4.027 4.051 -0.024 RESID 20 (E): C 180.289 180.289 179.295 0.994 RESID 20 (E): CA 59.879 59.879 59.527 0.352 RESID 20 (E): CB 29.290 29.290 29.386 -0.096 RESID 20 (E): H 7.895 7.895 8.599 -0.704 RESID 21 (N): N 119.066 119.066 118.029 1.037 RESID 21 (N): HA 4.538 4.538 4.673 -0.135 RESID 21 (N): C 177.368 177.368 176.963 0.405 RESID 21 (N): CA 55.872 55.872 56.078 -0.206 RESID 21 (N): CB 40.444 40.444 38.881 1.563 RESID 21 (N): H 8.373 8.373 8.457 -0.084 RESID 22 (A): N 125.274 125.274 124.182 1.092 RESID 22 (A): HA 3.773 3.773 4.071 -0.298 RESID 22 (A): C 179.402 179.402 179.973 -0.571 RESID 22 (A): CA 55.471 55.471 55.267 0.204 RESID 22 (A): CB 18.220 18.220 18.676 -0.456 RESID 22 (A): H 8.886 8.886 8.473 0.413 RESID 23 (R): N 119.945 119.945 117.015 2.930 RESID 23 (R): HA 4.197 4.197 4.176 0.021 RESID 23 (R): C 179.726 179.726 178.277 1.449 RESID 23 (R): CA 59.812 59.812 59.077 0.735 RESID 23 (R): CB 29.691 29.691 29.879 -0.188 RESID 23 (R): H 8.168 8.168 8.416 -0.248 RESID 24 (F): N 121.222 121.222 120.594 0.628 RESID 24 (F): HA 4.367 4.367 4.366 0.001 RESID 24 (F): C 177.410 177.410 177.916 -0.506 RESID 24 (F): CA 61.348 61.348 61.671 -0.323 RESID 24 (F): CB 37.906 37.906 39.057 -1.151 RESID 24 (F): H 7.658 7.658 7.725 -0.067 RESID 25 (M): N 120.355 120.355 118.207 2.148 RESID 25 (M): HA 4.300 4.300 4.633 -0.333 RESID 25 (M): C 179.371 179.371 178.172 1.199 RESID 25 (M): CA 55.939 55.939 55.909 0.030 RESID 25 (M): CB 29.424 29.424 31.499 -2.075 RESID 25 (M): H 8.358 8.358 9.057 -0.699 RESID 26 (E): N 120.164 120.164 119.881 0.283 RESID 26 (E): HA 4.338 4.338 4.337 0.001 RESID 26 (E): C 179.934 179.934 179.988 -0.054 RESID 26 (E): CA 60.053 60.053 59.773 0.280 RESID 26 (E): CB 29.484 29.484 29.229 0.255 RESID 26 (E): H 8.441 8.441 8.520 -0.079 RESID 27 (Q): N 121.309 121.309 119.039 2.270 RESID 27 (Q): HA 4.132 4.132 4.288 -0.156 RESID 27 (Q): C 178.307 178.307 178.258 0.049 RESID 27 (Q): CA 58.610 58.610 57.717 0.893 RESID 27 (Q): CB 28.088 28.088 28.788 -0.700 RESID 27 (Q): H 8.001 8.001 8.295 -0.294 RESID 28 (F): N 124.569 124.569 122.142 2.427 RESID 28 (F): HA 3.814 3.814 4.030 -0.216 RESID 28 (F): C 177.717 177.717 177.636 0.081 RESID 28 (F): CA 62.192 62.192 61.672 0.520 RESID 28 (F): CB 39.343 39.343 39.020 0.323 RESID 28 (F): H 8.760 8.760 8.414 0.346 RESID 29 (Y): N 121.726 121.726 119.688 2.038 RESID 29 (Y): HA 3.795 3.795 4.239 -0.444 RESID 29 (Y): C 179.079 179.079 176.953 2.126 RESID 29 (Y): CA 60.948 60.948 61.230 -0.281 RESID 29 (Y): CB 38.707 38.707 38.733 -0.026 RESID 29 (Y): H 8.956 8.956 8.522 0.434 RESID 30 (A): N 121.142 121.142 120.238 0.904 RESID 30 (A): HA 4.048 4.048 4.121 -0.073 RESID 30 (A): C 174.781 174.781 178.543 -3.762 RESID 30 (A): CA 54.870 54.870 54.276 0.594 RESID 30 (A): CB 17.869 17.869 18.309 -0.440 RESID 30 (A): H 8.063 8.063 7.755 0.308 RESID 31 (K): N 114.745 114.745 115.528 -0.783 RESID 31 (K): HA 4.188 4.188 4.227 -0.039 RESID 31 (K): C 177.744 177.744 177.214 0.530 RESID 31 (K): CA 57.408 57.408 57.505 -0.097 RESID 31 (K): CB 33.175 33.175 33.393 -0.218 RESID 31 (K): H 7.172 7.172 7.991 -0.819 RESID 32 (K): N 117.388 117.388 117.245 0.143 RESID 32 (K): HA 4.113 4.113 4.270 -0.157 RESID 32 (K): C 177.747 177.747 176.678 1.069 RESID 32 (K): CA 55.805 55.805 56.239 -0.434 RESID 32 (K): CB 33.898 33.898 34.516 -0.618 RESID 32 (K): H 8.154 8.154 7.753 0.401 RESID 33 (G): N 109.017 109.017 106.177 2.840 RESID 33 (G): C 171.798 171.798 173.146 -1.348 RESID 33 (G): CA 44.651 44.651 44.725 -0.074 RESID 33 (G): H 8.945 8.945 8.415 0.530 RESID 34 (S): N 110.165 110.165 114.218 -4.053 RESID 34 (S): HA 4.136 4.136 5.216 -1.080 RESID 34 (S): C 172.862 172.862 173.592 -0.730 RESID 34 (S): CA 56.673 56.673 57.626 -0.953 RESID 34 (S): CB 64.621 64.621 65.656 -1.035 RESID 34 (S): H 6.756 6.756 7.589 -0.833 RESID 35 (F): N 121.132 121.132 120.156 0.976 RESID 35 (F): HA 5.114 5.114 4.778 0.336 RESID 35 (F): C 172.888 172.888 176.163 -3.275 RESID 35 (F): CA 59.260 59.260 58.828 0.432 RESID 35 (F): CB 40.488 40.488 39.990 0.498 RESID 35 (F): H 9.403 9.403 8.954 0.449 RESID 36 (K): N 114.841 114.841 119.865 -5.024 RESID 36 (K): HA 4.384 4.384 4.468 -0.084 RESID 36 (K): C 177.118 177.118 176.878 0.240 RESID 36 (K): CA 56.272 56.272 56.443 -0.171 RESID 36 (K): CB 33.097 33.097 33.488 -0.391 RESID 36 (K): H 8.536 8.536 8.227 0.309 RESID 37 (L): N 124.789 124.789 118.574 6.215 RESID 37 (L): HA 4.450 4.450 4.752 -0.302 RESID 37 (L): C 177.535 177.535 176.760 0.775 RESID 37 (L): CA 57.742 57.742 55.077 2.666 RESID 37 (L): CB 44.251 44.251 42.367 1.884 RESID 37 (L): H 8.503 8.503 8.461 0.042 RESID 38 (T): N 108.556 108.556 112.996 -4.440 RESID 38 (T): HA 4.619 4.619 4.616 0.003 RESID 38 (T): C 173.947 173.947 172.900 1.047 RESID 38 (T): CA 58.944 58.944 60.364 -1.419 RESID 38 (T): CB 71.818 71.818 70.781 1.037 RESID 38 (T): H 8.189 8.189 7.574 0.615 RESID 39 (S): N 110.757 110.757 117.061 -6.304 RESID 39 (S): HA 4.057 4.057 4.410 -0.353 RESID 39 (S): C 174.904 174.904 174.458 0.446 RESID 39 (S): CA 60.938 60.938 59.368 1.569 RESID 39 (S): CB 63.218 63.218 63.746 -0.528 RESID 39 (S): H 8.590 8.590 8.394 0.196 RESID 40 (T): N 129.807 129.807 111.863 17.944 RESID 40 (T): HA 4.453 4.453 3.756 0.697 RESID 40 (T): C 174.928 174.928 173.133 1.795 RESID 40 (T): CA 60.351 60.351 62.952 -2.601 RESID 40 (T): CB 69.910 69.910 67.993 1.917 RESID 40 (T): H 7.570 7.570 8.371 -0.801 RESID 41 (K): N 125.614 125.614 119.613 6.001 RESID 41 (K): HA 4.712 4.712 4.606 0.106 RESID 41 (K): C 174.907 174.907 174.379 0.528 RESID 41 (K): CA 55.738 55.738 54.764 0.974 RESID 41 (K): CB 37.042 37.042 35.654 1.388 RESID 41 (K): H 7.425 7.425 7.780 -0.355 RESID 42 (W): N 124.827 124.827 123.405 1.422 RESID 42 (W): HA 5.102 5.102 5.084 0.018 RESID 42 (W): C 173.384 173.384 174.636 -1.252 RESID 42 (W): CA 54.402 54.402 52.929 1.473 RESID 42 (W): CB 29.891 29.891 30.208 -0.317 RESID 42 (W): H 8.590 8.590 8.676 -0.086 RESID 43 (P): HA 4.447 4.447 4.435 0.012 RESID 43 (P): C 174.990 174.990 176.242 -1.252 RESID 43 (P): CA 62.551 62.551 62.594 -0.043 RESID 43 (P): CB 32.095 32.095 32.270 -0.175 RESID 44 (E): N 120.080 120.080 122.702 -2.622 RESID 44 (E): HA 3.965 3.965 4.127 -0.162 RESID 44 (E): C 175.699 175.699 176.358 -0.659 RESID 44 (E): CA 56.206 56.206 56.434 -0.228 RESID 44 (E): CB 29.582 29.582 30.627 -1.045 RESID 44 (E): H 8.134 8.134 8.420 -0.286 RESID 45 (L): N 125.972 125.972 123.380 2.592 RESID 45 (L): HA 3.963 3.963 4.710 -0.747 RESID 45 (L): C 176.242 176.242 175.350 0.892 RESID 45 (L): CA 51.731 51.731 52.422 -0.691 RESID 45 (L): CB 41.312 41.312 41.532 -0.220 RESID 45 (L): H 8.363 8.363 8.071 0.292 RESID 46 (P): HA 4.174 4.174 4.134 0.040 RESID 46 (P): C 177.702 177.702 176.031 1.671 RESID 46 (P): CA 63.820 63.820 63.513 0.307 RESID 46 (P): CB 31.561 31.561 31.991 -0.430 RESID 47 (V): N 119.474 119.474 118.675 0.799 RESID 47 (V): HA 4.235 4.235 3.928 0.307 RESID 47 (V): C 175.178 175.178 175.074 0.104 RESID 47 (V): CA 62.016 62.016 62.331 -0.315 RESID 47 (V): CB 32.148 32.148 32.514 -0.366 RESID 47 (V): H 7.836 7.836 8.078 -0.242 RESID 48 (K): N 124.385 124.385 123.324 1.061 RESID 48 (K): HA 4.309 4.309 4.630 -0.321 RESID 48 (K): C 176.534 176.534 175.617 0.917 RESID 48 (K): CA 57.141 57.141 56.228 0.912 RESID 48 (K): CB 33.832 33.832 33.677 0.155 RESID 48 (K): H 8.638 8.638 8.322 0.316 RESID 49 (E): N 118.262 118.262 117.897 0.365 RESID 49 (E): HA 5.231 5.231 4.636 0.595 RESID 49 (E): C 174.552 174.552 174.396 0.156 RESID 49 (E): CA 55.271 55.271 55.734 -0.464 RESID 49 (E): CB 33.297 33.297 31.769 1.528 RESID 49 (E): H 7.473 7.473 7.720 -0.247 RESID 50 (A): N 124.186 124.186 129.021 -4.835 RESID 50 (A): HA 4.451 4.451 4.625 -0.174 RESID 50 (A): C 177.890 177.890 176.434 1.456 RESID 50 (A): CA 53.133 53.133 52.307 0.826 RESID 50 (A): CB 23.613 23.613 19.796 3.817 RESID 50 (A): H 8.902 8.902 8.871 0.031 RESID 51 (G): N 109.041 109.041 104.602 4.439 RESID 51 (G): C 173.759 173.759 174.550 -0.791 RESID 51 (G): CA 47.657 47.657 45.572 2.084 RESID 51 (G): H 9.113 9.113 8.680 0.433 RESID 52 (G): N 104.272 104.272 106.859 -2.587 RESID 52 (G): C 174.156 174.156 172.895 1.261 RESID 52 (G): CA 45.520 45.520 45.450 0.070 RESID 52 (G): H 8.873 8.873 8.323 0.550 RESID 53 (F): N 120.324 120.324 119.902 0.422 RESID 53 (F): HA 5.157 5.157 5.567 -0.410 RESID 53 (F): C 175.574 175.574 174.234 1.340 RESID 53 (F): CA 56.940 56.940 54.787 2.153 RESID 53 (F): CB 41.379 41.379 43.191 -1.812 RESID 53 (F): H 8.278 8.278 7.643 0.635 RESID 54 (C): N 116.465 116.465 117.766 -1.301 RESID 54 (C): HA 5.660 5.660 5.079 0.581 RESID 54 (C): C 173.092 173.092 173.417 -0.325 RESID 54 (C): CA 54.997 54.997 55.975 -0.978 RESID 54 (C): CB 44.496 44.496 28.947 15.550 RESID 54 (C): H 9.911 9.911 9.279 0.632 RESID 55 (I): N 119.910 119.910 123.448 -3.538 RESID 55 (I): HA 5.311 5.311 4.836 0.475 RESID 55 (I): C 175.366 175.366 175.830 -0.464 RESID 55 (I): CA 60.480 60.480 60.273 0.207 RESID 55 (I): CB 40.699 40.699 41.133 -0.433 RESID 55 (I): H 7.971 7.971 8.473 -0.502 RESID 56 (R): N 122.445 122.445 121.509 0.936 RESID 56 (R): HA 4.621 4.621 4.686 -0.065 RESID 56 (R): C 174.948 174.948 174.255 0.693 RESID 56 (R): CA 53.467 53.467 54.301 -0.834 RESID 56 (R): CB 36.410 36.410 34.902 1.508 RESID 56 (R): H 8.927 8.927 8.082 0.845 RESID 57 (M): N 119.875 119.875 120.805 -0.930 RESID 57 (M): HA 4.574 4.574 4.404 0.170 RESID 57 (M): C 175.845 175.845 176.029 -0.184 RESID 57 (M): CA 55.204 55.204 56.558 -1.354 RESID 57 (M): CB 32.162 32.162 34.107 -1.945 RESID 57 (M): H 9.022 9.022 8.784 0.238 RESID 58 (S): N 114.338 114.338 117.399 -3.061 RESID 58 (S): HA 5.138 5.138 4.432 0.706 RESID 58 (S): C 175.866 175.866 175.230 0.636 RESID 58 (S): CA 56.084 56.084 59.782 -3.698 RESID 58 (S): CB 63.977 63.977 63.529 0.449 RESID 58 (S): H 8.559 8.559 8.481 0.078 RESID 59 (G): N 116.880 116.880 107.935 8.945 RESID 59 (G): C 172.257 172.257 174.142 -1.885 RESID 59 (G): CA 43.702 43.702 45.352 -1.650 RESID 59 (G): H 8.919 8.919 8.241 0.678 RESID 60 (Q): N 121.745 121.745 118.896 2.849 RESID 60 (Q): HA 4.391 4.391 4.500 -0.109 RESID 60 (Q): C 177.222 177.222 177.226 -0.004 RESID 60 (Q): CA 56.005 56.005 56.092 -0.086 RESID 60 (Q): CB 28.842 28.842 29.245 -0.403 RESID 60 (Q): H 8.575 8.575 8.444 0.131 RESID 61 (A): N 128.305 128.305 126.014 2.291 RESID 61 (A): HA 3.399 3.399 3.934 -0.535 RESID 61 (A): C 178.704 178.704 179.529 -0.825 RESID 61 (A): CA 55.289 55.289 54.609 0.680 RESID 61 (A): CB 15.932 15.932 17.755 -1.823 RESID 61 (A): H 8.576 8.576 8.054 0.522 RESID 62 (K): N 114.337 114.337 118.380 -4.043 RESID 62 (K): HA 4.176 4.176 4.211 -0.035 RESID 62 (K): C 177.327 177.327 177.128 0.199 RESID 62 (K): CA 58.076 58.076 57.608 0.468 RESID 62 (K): CB 32.295 32.295 32.551 -0.256 RESID 62 (K): H 8.272 8.272 8.071 0.201 RESID 63 (G): N 107.059 107.059 109.044 -1.985 RESID 63 (G): C 173.759 173.759 173.323 0.436 RESID 63 (G): CA 44.785 44.785 44.393 0.392 RESID 63 (G): H 7.813 7.813 8.112 -0.299 RESID 64 (I): N 122.496 122.496 121.371 1.125 RESID 64 (I): HA 4.456 4.456 4.358 0.098 RESID 64 (I): C 176.033 176.033 176.355 -0.322 RESID 64 (I): CA 58.543 58.543 57.712 0.831 RESID 64 (I): CB 37.972 37.972 40.371 -2.400 RESID 64 (I): H 7.256 7.256 7.578 -0.322 RESID 65 (L): N 128.858 128.858 123.853 5.005 RESID 65 (L): HA 4.253 4.253 4.156 0.097 RESID 65 (L): C 178.203 178.203 176.316 1.887 RESID 65 (L): CA 55.538 55.538 55.978 -0.441 RESID 65 (L): CB 42.536 42.536 42.022 0.514 RESID 65 (L): H 8.417 8.417 8.193 0.224 RESID 66 (E): N 119.109 119.109 121.919 -2.810 RESID 66 (E): HA 4.241 4.241 4.679 -0.438 RESID 66 (E): C 177.436 177.436 176.476 0.960 RESID 66 (E): CA 57.258 57.258 55.940 1.318 RESID 66 (E): CB 29.099 29.099 32.130 -3.031 RESID 66 (E): H 8.590 8.590 8.390 0.200 RESID 67 (G): N 108.490 108.490 111.667 -3.177 RESID 67 (G): C 173.551 173.551 173.321 0.230 RESID 67 (G): CA 46.121 46.121 45.645 0.476 RESID 67 (G): H 9.498 9.498 8.839 0.659 RESID 68 (K): N 117.773 117.773 119.390 -1.617 RESID 68 (K): HA 4.796 4.796 4.436 0.360 RESID 68 (K): C 175.637 175.637 174.369 1.268 RESID 68 (K): CA 54.269 54.269 54.558 -0.289 RESID 68 (K): CB 35.702 35.702 35.119 0.583 RESID 68 (K): H 7.604 7.604 7.487 0.117 RESID 69 (F): N 114.518 114.518 122.575 -8.057 RESID 69 (F): HA 4.472 4.472 4.498 -0.026 RESID 69 (F): C 172.591 172.591 173.855 -1.264 RESID 69 (F): CA 59.078 59.078 55.540 3.538 RESID 69 (F): CB 40.377 40.377 39.623 0.754 RESID 69 (F): H 8.439 8.439 8.698 -0.259 RESID 70 (T): N 115.260 115.260 117.842 -2.582 RESID 70 (T): HA 4.602 4.602 4.619 -0.017 RESID 70 (T): C 172.508 172.508 172.677 -0.169 RESID 70 (T): CA 62.484 62.484 61.762 0.722 RESID 70 (T): CB 71.367 71.367 71.877 -0.510 RESID 70 (T): H 8.474 8.474 8.542 -0.068 RESID 71 (L): N 128.144 128.144 123.142 5.002 RESID 71 (L): HA 4.508 4.508 4.769 -0.261 RESID 71 (L): CA 53.935 53.935 53.509 0.426 RESID 71 (L): CB 46.855 46.855 45.724 1.131 RESID 71 (L): H 9.284 9.284 8.070 1.214 RESID 72 (K): N 122.603 122.603 121.228 1.375 RESID 72 (K): HA 5.388 5.388 5.018 0.370 RESID 72 (K): C 171.972 171.972 175.086 -3.114 RESID 72 (K): CA 54.402 54.402 54.472 -0.070 RESID 72 (K): CB 38.592 38.592 35.129 3.463 RESID 72 (K): H 9.123 9.123 7.871 1.252 RESID 73 (A): N 128.927 128.927 129.655 -0.728 RESID 73 (A): HA 5.851 5.851 5.330 0.521 RESID 73 (A): C 175.324 175.324 175.879 -0.555 RESID 73 (A): CA 49.126 49.126 49.969 -0.843 RESID 73 (A): CB 21.476 21.476 21.758 -0.282 RESID 73 (A): H 9.178 9.178 8.987 0.191 RESID 74 (V): N 123.425 123.425 120.543 2.882 RESID 74 (V): HA 4.139 4.139 4.081 0.058 RESID 74 (V): C 173.425 173.425 174.563 -1.138 RESID 74 (V): CA 60.850 60.850 60.141 0.709 RESID 74 (V): CB 35.768 35.768 35.986 -0.218 RESID 74 (V): H 8.727 8.727 8.781 -0.054 RESID 75 (A): N 130.762 130.762 128.081 2.681 RESID 75 (A): HA 3.658 3.658 3.336 0.322 RESID 75 (A): C 177.327 177.327 178.763 -1.436 RESID 75 (A): CA 53.200 53.200 51.897 1.304 RESID 75 (A): CB 19.606 19.606 18.912 0.694 RESID 75 (A): H 9.164 9.164 7.404 1.760 RESID 76 (L): N 119.175 119.175 123.375 -4.200 RESID 76 (L): HA 3.794 3.794 4.069 -0.275 RESID 76 (L): C 178.036 178.036 177.950 0.086 RESID 76 (L): CA 58.276 58.276 57.206 1.070 RESID 76 (L): CB 41.846 41.846 42.173 -0.327 RESID 76 (L): H 8.269 8.269 8.799 -0.530 RESID 77 (D): N 115.777 115.777 115.122 0.655 RESID 77 (D): HA 4.796 4.796 4.823 -0.027 RESID 77 (D): C 176.012 176.012 176.651 -0.639 RESID 77 (D): CA 51.731 51.731 53.888 -2.157 RESID 77 (D): CB 40.176 40.176 39.830 0.346 RESID 77 (D): H 7.715 7.715 8.191 -0.476 RESID 78 (R): N 122.846 122.846 119.896 2.950 RESID 78 (R): HA 4.083 4.083 4.086 -0.003 RESID 78 (R): C 177.869 177.869 176.903 0.966 RESID 78 (R): CA 57.408 57.408 58.422 -1.014 RESID 78 (R): CB 29.624 29.624 29.382 0.242 RESID 78 (R): H 8.408 8.408 7.283 1.125 RESID 79 (E): N 118.091 118.091 118.498 -0.407 RESID 79 (E): HA 4.019 4.019 4.039 -0.020 RESID 79 (E): C 177.930 177.930 177.238 0.692 RESID 79 (E): CA 58.324 58.324 58.527 -0.203 RESID 79 (E): CB 29.134 29.134 29.282 -0.148 RESID 79 (E): H 7.888 7.888 8.282 -0.394 RESID 80 (A): N 120.528 120.528 119.277 1.251 RESID 80 (A): HA 4.102 4.102 4.451 -0.349 RESID 80 (A): C 178.142 178.142 176.372 1.770 RESID 80 (A): CA 53.067 53.067 53.084 -0.017 RESID 80 (A): CB 19.272 19.272 20.722 -1.450 RESID 80 (A): H 7.175 7.175 8.169 -0.994 RESID 81 (E): N 115.377 115.377 117.345 -1.968 RESID 81 (E): HA 4.762 4.762 4.892 -0.130 RESID 81 (E): C 171.047 171.047 174.934 -3.887 RESID 81 (E): CA 52.198 52.198 52.493 -0.295 RESID 81 (E): CB 30.693 30.693 29.203 1.490 RESID 81 (E): H 7.457 7.457 7.644 -0.187 RESID 82 (P): HA 4.697 4.697 4.216 0.481 RESID 82 (P): C 177.636 177.636 177.078 0.558 RESID 82 (P): CA 62.591 62.591 63.682 -1.091 RESID 82 (P): CB 32.832 32.832 31.981 0.851 RESID 83 (R): N 118.488 118.488 117.481 1.007 RESID 83 (R): HA 4.574 4.574 4.464 0.110 RESID 83 (R): C 176.870 176.870 175.527 1.343 RESID 83 (R): CA 57.044 57.044 57.618 -0.574 RESID 83 (R): CB 31.176 31.176 31.013 0.163 RESID 83 (R): H 8.554 8.554 8.141 0.413 RESID 84 (V): N 111.376 111.376 116.843 -5.467 RESID 84 (V): HA 5.027 5.027 5.020 0.007 RESID 84 (V): C 174.302 174.302 174.392 -0.090 RESID 84 (V): CA 58.543 58.543 59.840 -1.297 RESID 84 (V): CB 34.690 34.690 34.835 -0.145 RESID 84 (V): H 8.304 8.304 8.410 -0.106 RESID 85 (L): N 122.000 122.000 122.532 -0.532 RESID 85 (L): HA 5.328 5.328 5.223 0.105 RESID 85 (L): C 175.491 175.491 174.280 1.211 RESID 85 (L): CA 52.866 52.866 53.194 -0.328 RESID 85 (L): CB 47.122 47.122 46.826 0.296 RESID 85 (L): H 8.095 8.095 8.997 -0.902 RESID 86 (R): N 119.409 119.409 121.414 -2.005 RESID 86 (R): HA 5.470 5.470 5.321 0.149 RESID 86 (R): C 174.928 174.928 173.406 1.522 RESID 86 (R): CA 54.202 54.202 54.835 -0.633 RESID 86 (R): CB 35.635 35.635 34.305 1.330 RESID 86 (R): H 8.851 8.851 8.230 0.621 RESID 87 (L): N 122.550 122.550 123.916 -1.366 RESID 87 (L): HA 5.074 5.074 5.070 0.004 RESID 87 (L): C 174.406 174.406 174.359 0.047 RESID 87 (L): CA 55.004 55.004 53.940 1.064 RESID 87 (L): CB 48.124 48.124 46.409 1.715 RESID 87 (L): H 8.798 8.798 8.037 0.761 RESID 88 (N): N 125.347 125.347 123.654 1.693 RESID 88 (N): HA 5.423 5.423 5.451 -0.028 RESID 88 (N): C 176.576 176.576 176.853 -0.277 RESID 88 (N): CA 50.863 50.863 51.241 -0.378 RESID 88 (N): CB 40.577 40.577 40.165 0.412 RESID 88 (N): H 7.376 7.376 8.228 -0.852 RESID 89 (E): N 114.953 114.953 118.660 -3.707 RESID 89 (E): HA 3.396 3.396 4.266 -0.870 RESID 89 (E): C 176.684 176.684 176.775 -0.091 RESID 89 (E): CA 58.540 58.540 58.996 -0.456 RESID 89 (E): CB 27.870 27.870 28.802 -0.931 RESID 89 (E): H 7.586 7.586 8.330 -0.744 RESID 90 (S): N 117.110 117.110 114.431 2.679 RESID 90 (S): HA 4.442 4.442 4.436 0.006 RESID 90 (S): C 174.051 174.051 174.805 -0.754 RESID 90 (S): CA 58.895 58.895 58.534 0.361 RESID 90 (S): CB 63.886 63.886 63.779 0.107 RESID 90 (S): H 7.385 7.385 7.684 -0.299 RESID 91 (L): N 116.559 116.559 118.541 -1.982 RESID 91 (L): HA 3.697 3.697 4.035 -0.338 RESID 91 (L): C 175.825 175.825 175.683 0.142 RESID 91 (L): CA 56.042 56.042 56.123 -0.081 RESID 91 (L): CB 37.705 37.705 38.532 -0.827 RESID 91 (L): H 8.704 8.704 8.002 0.702 RESID 92 (T): N 115.529 115.529 115.835 -0.306 RESID 92 (T): HA 4.254 4.254 4.402 -0.148 RESID 92 (T): C 173.425 173.425 172.913 0.512 RESID 92 (T): CA 62.617 62.617 62.651 -0.035 RESID 92 (T): CB 69.096 69.096 69.772 -0.675 RESID 92 (T): H 7.704 7.704 8.485 -0.781 RESID 93 (A): N 130.459 130.459 131.283 -0.824 RESID 93 (A): HA 5.687 5.687 5.463 0.224 RESID 93 (A): C 177.201 177.201 175.416 1.785 RESID 93 (A): CA 50.262 50.262 49.508 0.754 RESID 93 (A): CB 21.810 21.810 22.083 -0.273 RESID 93 (A): H 9.002 9.002 8.424 0.578 RESID 94 (V): N 117.872 117.872 120.509 -2.637 RESID 94 (V): HA 4.904 4.904 4.750 0.154 RESID 94 (V): C 173.613 173.613 173.775 -0.162 RESID 94 (V): CA 59.679 59.679 61.336 -1.657 RESID 94 (V): CB 36.036 36.036 36.361 -0.325 RESID 94 (V): H 8.833 8.833 8.284 0.549 RESID 95 (V): N 121.842 121.842 127.563 -5.721 RESID 95 (V): HA 5.253 5.253 4.941 0.312 RESID 95 (V): C 174.552 174.552 173.610 0.942 RESID 95 (V): CA 57.942 57.942 58.378 -0.436 RESID 95 (V): CB 34.900 34.900 34.231 0.669 RESID 95 (V): H 9.286 9.286 8.699 0.587 RESID 96 (C): N 126.839 126.839 124.319 2.520 RESID 96 (C): HA 5.423 5.423 4.999 0.424 RESID 96 (C): C 174.135 174.135 175.421 -1.286 RESID 96 (C): CA 54.269 54.269 57.971 -3.702 RESID 96 (C): CB 46.455 46.455 30.897 15.558 RESID 96 (C): H 9.452 9.452 9.011 0.441 RESID 97 (G): N 109.718 109.718 108.924 0.794 RESID 97 (G): C 172.639 172.639 173.297 -0.658 RESID 97 (G): CA 46.388 46.388 45.534 0.854 RESID 97 (G): H 8.355 8.355 8.688 -0.333 RESID 98 (K): N 114.844 114.844 119.725 -4.881 RESID 98 (K): HA 4.744 4.744 4.652 0.092 RESID 98 (K): C 174.051 174.051 174.225 -0.174 RESID 98 (K): CA 54.336 54.336 55.169 -0.833 RESID 98 (K): CB 35.528 35.528 35.428 0.100 RESID 98 (K): H 7.632 7.632 7.909 -0.277 RESID 99 (M): N 124.801 124.801 127.261 -2.460 RESID 99 (M): HA 5.017 5.017 4.796 0.221 RESID 99 (M): C 176.337 176.337 174.801 1.536 RESID 99 (M): CA 54.803 54.803 55.035 -0.232 RESID 99 (M): CB 34.646 34.646 34.462 0.184 RESID 99 (M): H 8.759 8.759 8.908 -0.149 RESID 100 (K): N 126.252 126.252 126.125 0.127 RESID 100 (K): HA 4.376 4.376 4.249 0.127 RESID 100 (K): C 177.222 177.222 177.177 0.045 RESID 100 (K): CA 56.455 56.455 58.245 -1.790 RESID 100 (K): CB 32.429 32.429 32.839 -0.410 RESID 100 (K): H 8.602 8.602 8.128 0.474 RESID 101 (G): N 108.944 108.944 105.880 3.064 RESID 101 (G): C 173.613 173.613 174.422 -0.809 RESID 101 (G): CA 44.585 44.585 44.583 0.002 RESID 101 (G): H 8.385 8.385 7.891 0.494 RESID 102 (K): N 118.594 118.594 119.883 -1.289 RESID 102 (K): HA 4.414 4.414 4.055 0.359 RESID 102 (K): C 176.867 176.867 176.800 0.067 RESID 102 (K): CA 55.872 55.872 58.016 -2.144 RESID 102 (K): CB 33.023 33.023 31.558 1.465 RESID 102 (K): H 8.436 8.436 8.340 0.096 RESID 103 (G): N 110.581 110.581 108.047 2.534 RESID 103 (G): C 171.631 171.631 172.491 -0.860 RESID 103 (G): CA 45.920 45.920 44.943 0.977 RESID 103 (G): H 8.443 8.443 7.687 0.756 RESID 104 (S): N 113.710 113.710 116.052 -2.342 RESID 104 (S): HA 4.697 4.697 4.804 -0.107 RESID 104 (S): C 174.680 174.680 174.505 0.175 RESID 104 (S): CA 57.331 57.331 56.780 0.551 RESID 104 (S): CB 66.178 66.178 66.076 0.102 RESID 104 (S): H 8.535 8.535 8.273 0.262 RESID 105 (C): N 118.835 118.835 122.052 -3.217 RESID 105 (C): HA 4.612 4.612 4.361 0.251 RESID 105 (C): C 176.502 176.502 175.952 0.550 RESID 105 (C): CA 57.136 57.136 59.851 -2.715 RESID 105 (C): CB 40.412 40.412 26.638 13.774 RESID 105 (C): H 10.009 10.009 9.035 0.974 RESID 106 (T): N 107.957 107.957 108.710 -0.753 RESID 106 (T): HA 4.574 4.574 3.963 0.611 RESID 106 (T): C 175.178 175.178 173.425 1.753 RESID 106 (T): CA 61.014 61.014 64.375 -3.361 RESID 106 (T): CB 68.495 68.495 67.785 0.710 RESID 106 (T): H 8.030 8.030 8.432 -0.402 RESID 107 (D): N 120.763 120.763 121.606 -0.843 RESID 107 (D): HA 4.320 4.320 4.748 -0.428 RESID 107 (D): C 177.264 177.264 176.812 0.452 RESID 107 (D): CA 55.004 55.004 55.112 -0.108 RESID 107 (D): CB 40.844 40.844 43.546 -2.702 RESID 107 (D): H 7.531 7.531 7.697 -0.166 RESID 108 (G): N 108.602 108.602 109.065 -0.463 RESID 108 (G): C 174.698 174.698 173.597 1.101 RESID 108 (G): CA 45.653 45.653 45.330 0.324 RESID 108 (G): H 8.591 8.591 7.638 0.953 RESID 109 (E): N 120.191 120.191 121.218 -1.027 RESID 109 (E): HA 4.452 4.452 4.217 0.235 RESID 109 (E): C 176.472 176.472 176.377 0.095 RESID 109 (E): CA 55.678 55.678 57.581 -1.903 RESID 109 (E): CB 30.884 30.884 30.317 0.567 RESID 109 (E): H 8.292 8.292 8.256 0.036 RESID 110 (E): N 116.857 116.857 120.118 -3.261 RESID 110 (E): HA 4.216 4.216 4.271 -0.055 RESID 110 (E): C 176.381 176.381 175.198 1.183 RESID 110 (E): CA 57.136 57.136 56.799 0.337 RESID 110 (E): CB 31.273 31.273 31.369 -0.096 RESID 110 (E): H 9.028 9.028 8.684 0.344 RESID 111 (I): N 109.164 109.164 114.505 -5.341 RESID 111 (I): HA 4.835 4.835 4.975 -0.140 RESID 111 (I): C 176.868 176.868 174.365 2.503 RESID 111 (I): CA 59.142 59.142 59.506 -0.364 RESID 111 (I): CB 43.115 43.115 41.578 1.537 RESID 111 (I): H 7.022 7.022 7.338 -0.316 RESID 112 (F): N 118.509 118.509 123.252 -4.743 RESID 112 (F): HA 5.112 5.112 4.890 0.222 RESID 112 (F): C 174.171 174.171 173.453 0.718 RESID 112 (F): CA 57.791 57.791 55.947 1.844 RESID 112 (F): CB 42.859 42.859 39.727 3.132 RESID 112 (F): H 8.605 8.605 8.049 0.556 RESID 113 (R): N 119.908 119.908 122.739 -2.831 RESID 113 (R): HA 4.772 4.772 4.395 0.377 RESID 113 (R): C 176.930 176.930 174.447 2.483 RESID 113 (R): CA 55.404 55.404 54.862 0.542 RESID 113 (R): CB 33.431 33.431 32.659 0.772 RESID 113 (R): H 9.352 9.352 7.580 1.772 RESID 114 (G): N 109.477 109.477 112.864 -3.387 RESID 114 (G): C 173.738 173.738 172.529 1.209 RESID 114 (G): CA 44.451 44.451 45.007 -0.556 RESID 114 (G): H 8.467 8.467 8.423 0.044 RESID 115 (N): N 119.193 119.193 121.305 -2.112 RESID 115 (N): HA 4.734 4.734 4.962 -0.228 RESID 115 (N): C 173.530 173.530 173.774 -0.244 RESID 115 (N): CA 52.733 52.733 52.378 0.355 RESID 115 (N): CB 39.642 39.642 40.624 -0.983 RESID 115 (N): H 8.523 8.523 8.481 0.042 RESID 116 (D): N 120.602 120.602 123.071 -2.469 RESID 116 (D): HA 5.083 5.083 4.886 0.197 RESID 116 (D): C 174.030 174.030 174.423 -0.393 RESID 116 (D): CA 54.269 54.269 53.015 1.254 RESID 116 (D): CB 43.983 43.983 42.389 1.594 RESID 116 (D): H 8.098 8.098 8.482 -0.384 RESID 117 (A): N 123.146 123.146 121.582 1.564 RESID 117 (A): HA 4.716 4.716 4.523 0.193 RESID 117 (A): C 175.345 175.345 176.084 -0.739 RESID 117 (A): CA 50.462 50.462 50.707 -0.245 RESID 117 (A): CB 23.145 23.145 21.740 1.405 RESID 117 (A): H 8.979 8.979 8.311 0.668 RESID 118 (E): N 115.917 115.917 115.855 0.062 RESID 118 (E): HA 3.895 3.895 3.995 -0.100 RESID 118 (E): C 177.181 177.181 174.768 2.413 RESID 118 (E): CA 56.358 56.358 57.491 -1.133 RESID 118 (E): CB 26.752 26.752 27.280 -0.528 RESID 118 (E): H 8.829 8.829 8.766 0.063 RESID 119 (C): N 119.476 119.476 116.595 2.881 RESID 119 (C): HA 5.470 5.470 5.412 0.058 RESID 119 (C): C 174.738 174.738 174.627 0.111 RESID 119 (C): CA 56.164 56.164 57.162 -0.998 RESID 119 (C): CB 44.458 44.458 31.422 13.036 RESID 119 (C): H 8.671 8.671 8.140 0.531 RESID 120 (R): N 123.444 123.444 121.850 1.594 RESID 120 (R): HA 4.925 4.925 5.013 -0.088 RESID 120 (R): C 172.028 172.028 173.186 -1.158 RESID 120 (R): CA 53.668 53.668 53.027 0.641 RESID 120 (R): CB 31.561 31.561 30.651 0.909 RESID 120 (R): H 9.238 9.238 9.160 0.078 RESID 121 (P): HA 4.546 4.546 4.714 -0.168 RESID 121 (P): C 176.138 176.138 175.451 0.687 RESID 121 (P): CA 64.020 64.020 63.099 0.921 RESID 121 (P): CB 32.162 32.162 31.967 0.195 RESID 122 (F): N 124.392 124.392 124.810 -0.418 RESID 122 (F): HA 4.706 4.706 4.790 -0.084 RESID 122 (F): C 175.032 175.032 174.416 0.616 RESID 122 (F): CA 57.408 57.408 56.190 1.218 RESID 122 (F): CB 40.377 40.377 42.910 -2.533 RESID 122 (F): H 8.335 8.335 8.674 -0.339 RESID 123 (T): N 118.912 118.912 114.856 4.056 RESID 123 (T): HA 4.140 4.140 4.603 -0.463 RESID 123 (T): C 173.071 173.071 173.660 -0.589 RESID 123 (T): CA 60.948 60.948 59.479 1.469 RESID 123 (T): CB 69.430 69.430 70.546 -1.116 RESID 123 (T): H 8.146 8.146 7.848 0.298 N HA C CA CB H RESID 8 (S): 0.864 0.159 0.286 -0.329 0.638 0.307 RESID 9 (A): -1.654 -0.124 0.255 1.321 -1.551 0.973 RESID 10 (N): 3.700 -0.048 -0.297 -0.037 1.528 0.113 RESID 11 (L): 4.767 0.869 0.606 1.454 1.042 1.000 RESID 12 (R): -0.319 0.063 0.731 2.118 1.199 -0.023 RESID 13 (A): 1.892 0.034 1.397 -0.193 -0.203 0.177 RESID 14 (A): 1.311 -0.207 -0.293 1.027 -0.711 0.700 RESID 15 (H): 0.789 -0.451 -0.589 0.005 1.686 -0.367 RESID 16 (A): 0.581 -0.480 2.015 1.759 -1.071 0.506 RESID 17 (A): -2.184 0.105 1.005 -0.376 1.582 -0.021 RESID 18 (L): 1.978 -0.265 -0.611 1.406 0.831 -0.040 RESID 19 (L): -2.226 -0.310 1.110 -0.579 0.377 0.452 RESID 20 (E): 1.906 -0.024 0.994 0.352 -0.096 -0.704 RESID 21 (N): 1.037 -0.135 0.405 -0.206 1.563 -0.084 RESID 22 (A): 1.092 -0.298 -0.571 0.204 -0.456 0.413 RESID 23 (R): 2.930 0.021 1.449 0.735 -0.188 -0.248 RESID 24 (F): 0.628 0.001 -0.506 -0.323 -1.151 -0.067 RESID 25 (M): 2.148 -0.333 1.199 0.030 -2.075 -0.699 RESID 26 (E): 0.283 0.001 -0.054 0.280 0.255 -0.079 RESID 27 (Q): 2.270 -0.156 0.049 0.893 -0.700 -0.294 RESID 28 (F): 2.427 -0.216 0.081 0.520 0.323 0.346 RESID 29 (Y): 2.038 -0.444 2.126 -0.281 -0.026 0.434 RESID 30 (A): 0.904 -0.073 -3.762 0.594 -0.440 0.308 RESID 31 (K): -0.783 -0.039 0.530 -0.097 -0.218 -0.819 RESID 32 (K): 0.143 -0.157 1.069 -0.434 -0.618 0.401 RESID 33 (G): 2.840 ----- -1.348 -0.074 ----- 0.530 RESID 34 (S): -4.053 -1.080 -0.730 -0.953 -1.035 -0.833 RESID 35 (F): 0.976 0.336 -3.275 0.432 0.498 0.449 RESID 36 (K): -5.024 -0.084 0.240 -0.171 -0.391 0.309 RESID 37 (L): 6.215 -0.302 0.775 2.666 1.884 0.042 RESID 38 (T): -4.440 0.003 1.047 -1.419 1.037 0.615 RESID 39 (S): -6.304 -0.353 0.446 1.569 -0.528 0.196 RESID 40 (T): 17.944 0.697 1.795 -2.601 1.917 -0.801 RESID 41 (K): 6.001 0.106 0.528 0.974 1.388 -0.355 RESID 42 (W): 1.422 0.018 -1.252 1.473 -0.317 -0.086 RESID 43 (P): ----- 0.012 -1.252 -0.043 -0.175 ----- RESID 44 (E): -2.622 -0.162 -0.659 -0.228 -1.045 -0.286 RESID 45 (L): 2.592 -0.747 0.892 -0.691 -0.220 0.292 RESID 46 (P): ----- 0.040 1.671 0.307 -0.430 ----- RESID 47 (V): 0.799 0.307 0.104 -0.315 -0.366 -0.242 RESID 48 (K): 1.061 -0.321 0.917 0.912 0.155 0.316 RESID 49 (E): 0.365 0.595 0.156 -0.464 1.528 -0.247 RESID 50 (A): -4.835 -0.174 1.456 0.826 3.817 0.031 RESID 51 (G): 4.439 ----- -0.791 2.084 ----- 0.433 RESID 52 (G): -2.587 ----- 1.261 0.070 ----- 0.550 RESID 53 (F): 0.422 -0.410 1.340 2.153 -1.812 0.635 RESID 54 (C): -1.301 0.581 -0.325 -0.978 15.550 0.632 RESID 55 (I): -3.538 0.475 -0.464 0.207 -0.433 -0.502 RESID 56 (R): 0.936 -0.065 0.693 -0.834 1.508 0.845 RESID 57 (M): -0.930 0.170 -0.184 -1.354 -1.945 0.238 RESID 58 (S): -3.061 0.706 0.636 -3.698 0.449 0.078 RESID 59 (G): 8.945 ----- -1.885 -1.650 ----- 0.678 RESID 60 (Q): 2.849 -0.109 -0.004 -0.086 -0.403 0.131 RESID 61 (A): 2.291 -0.535 -0.825 0.680 -1.823 0.522 RESID 62 (K): -4.043 -0.035 0.199 0.468 -0.256 0.201 RESID 63 (G): -1.985 ----- 0.436 0.392 ----- -0.299 RESID 64 (I): 1.125 0.098 -0.322 0.831 -2.400 -0.322 RESID 65 (L): 5.005 0.097 1.887 -0.441 0.514 0.224 RESID 66 (E): -2.810 -0.438 0.960 1.318 -3.031 0.200 RESID 67 (G): -3.177 ----- 0.230 0.476 ----- 0.659 RESID 68 (K): -1.617 0.360 1.268 -0.289 0.583 0.117 RESID 69 (F): -8.057 -0.026 -1.264 3.538 0.754 -0.259 RESID 70 (T): -2.582 -0.017 -0.169 0.722 -0.510 -0.068 RESID 71 (L): 5.002 -0.261 ----- 0.426 1.131 1.214 RESID 72 (K): 1.375 0.370 -3.114 -0.070 3.463 1.252 RESID 73 (A): -0.728 0.521 -0.555 -0.843 -0.282 0.191 RESID 74 (V): 2.882 0.058 -1.138 0.709 -0.218 -0.054 RESID 75 (A): 2.681 0.322 -1.436 1.304 0.694 1.760 RESID 76 (L): -4.200 -0.275 0.086 1.070 -0.327 -0.530 RESID 77 (D): 0.655 -0.027 -0.639 -2.157 0.346 -0.476 RESID 78 (R): 2.950 -0.003 0.966 -1.014 0.242 1.125 RESID 79 (E): -0.407 -0.020 0.692 -0.203 -0.148 -0.394 RESID 80 (A): 1.251 -0.349 1.770 -0.017 -1.450 -0.994 RESID 81 (E): -1.968 -0.130 -3.887 -0.295 1.490 -0.187 RESID 82 (P): ----- 0.481 0.558 -1.091 0.851 ----- RESID 83 (R): 1.007 0.110 1.343 -0.574 0.163 0.413 RESID 84 (V): -5.467 0.007 -0.090 -1.297 -0.145 -0.106 RESID 85 (L): -0.532 0.105 1.211 -0.328 0.296 -0.902 RESID 86 (R): -2.005 0.149 1.522 -0.633 1.330 0.621 RESID 87 (L): -1.366 0.004 0.047 1.064 1.715 0.761 RESID 88 (N): 1.693 -0.028 -0.277 -0.378 0.412 -0.852 RESID 89 (E): -3.707 -0.870 -0.091 -0.456 -0.931 -0.744 RESID 90 (S): 2.679 0.006 -0.754 0.361 0.107 -0.299 RESID 91 (L): -1.982 -0.338 0.142 -0.081 -0.827 0.702 RESID 92 (T): -0.306 -0.148 0.512 -0.035 -0.675 -0.781 RESID 93 (A): -0.824 0.224 1.785 0.754 -0.273 0.578 RESID 94 (V): -2.637 0.154 -0.162 -1.657 -0.325 0.549 RESID 95 (V): -5.721 0.312 0.942 -0.436 0.669 0.587 RESID 96 (C): 2.520 0.424 -1.286 -3.702 15.558 0.441 RESID 97 (G): 0.794 ----- -0.658 0.854 ----- -0.333 RESID 98 (K): -4.881 0.092 -0.174 -0.833 0.100 -0.277 RESID 99 (M): -2.460 0.221 1.536 -0.232 0.184 -0.149 RESID 100 (K): 0.127 0.127 0.045 -1.790 -0.410 0.474 RESID 101 (G): 3.064 ----- -0.809 0.002 ----- 0.494 RESID 102 (K): -1.289 0.359 0.067 -2.144 1.465 0.096 RESID 103 (G): 2.534 ----- -0.860 0.977 ----- 0.756 RESID 104 (S): -2.342 -0.107 0.175 0.551 0.102 0.262 RESID 105 (C): -3.217 0.251 0.550 -2.715 13.774 0.974 RESID 106 (T): -0.753 0.611 1.753 -3.361 0.710 -0.402 RESID 107 (D): -0.843 -0.428 0.452 -0.108 -2.702 -0.166 RESID 108 (G): -0.463 ----- 1.101 0.324 ----- 0.953 RESID 109 (E): -1.027 0.235 0.095 -1.903 0.567 0.036 RESID 110 (E): -3.261 -0.055 1.183 0.337 -0.096 0.344 RESID 111 (I): -5.341 -0.140 2.503 -0.364 1.537 -0.316 RESID 112 (F): -4.743 0.222 0.718 1.844 3.132 0.556 RESID 113 (R): -2.831 0.377 2.483 0.542 0.772 1.772 RESID 114 (G): -3.387 ----- 1.209 -0.556 ----- 0.044 RESID 115 (N): -2.112 -0.228 -0.244 0.355 -0.983 0.042 RESID 116 (D): -2.469 0.197 -0.393 1.254 1.594 -0.384 RESID 117 (A): 1.564 0.193 -0.739 -0.245 1.405 0.668 RESID 118 (E): 0.062 -0.100 2.413 -1.133 -0.528 0.063 RESID 119 (C): 2.881 0.058 0.111 -0.998 13.036 0.531 RESID 120 (R): 1.594 -0.088 -1.158 0.641 0.909 0.078 RESID 121 (P): ----- -0.168 0.687 0.921 0.195 ----- RESID 122 (F): -0.418 -0.084 0.616 1.218 -2.533 -0.339 RESID 123 (T): 4.056 -0.463 -0.589 1.469 -1.116 0.298 DATA CS_STAT_INFO N RMS: 3.397 ppm Count: 113 Average Difference: 0.014 +/- 3.412 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 128 Average Difference: -0.000 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.195 ppm Count: 116 Average Difference: -0.215 +/- 1.180 ppm DATA CS_STAT_INFO CA RMS: 1.198 ppm Count: 117 Average Difference: -0.016 +/- 1.203 ppm DATA CS_STAT_INFO CB RMS: 3.063 ppm Count: 106 Average Difference: -0.648 +/- 3.008 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 113 Average Difference: -0.157 +/- 0.541 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 7 (R): N 122.494 122.494 123.855 -1.361 RESID 7 (R): HA 4.350 4.350 4.512 -0.162 RESID 7 (R): C 177.037 177.037 175.716 1.321 RESID 7 (R): CA 56.724 56.724 54.925 1.800 RESID 7 (R): CB 30.881 30.881 30.683 0.198 RESID 7 (R): H 8.649 8.649 8.485 0.164 RESID 8 (S): N 117.535 117.535 116.983 0.552 RESID 8 (S): HA 4.384 4.384 4.285 0.099 RESID 8 (S): C 174.613 174.613 174.377 0.236 RESID 8 (S): CA 59.412 59.412 59.529 -0.117 RESID 8 (S): CB 63.686 63.686 62.256 1.430 RESID 8 (S): H 8.522 8.522 8.354 0.168 RESID 9 (A): N 126.336 126.336 127.115 -0.779 RESID 9 (A): HA 4.465 4.465 4.692 -0.227 RESID 9 (A): C 178.349 178.349 178.605 -0.256 RESID 9 (A): CA 53.067 53.067 51.806 1.261 RESID 9 (A): CB 18.914 18.914 20.194 -1.280 RESID 9 (A): H 8.415 8.415 7.735 0.680 RESID 10 (N): N 121.438 121.438 118.511 2.927 RESID 10 (N): HA 4.686 4.686 4.752 -0.066 RESID 10 (N): C 175.571 175.571 176.115 -0.544 RESID 10 (N): CA 53.247 53.247 52.814 0.433 RESID 10 (N): CB 39.125 39.125 37.182 1.943 RESID 10 (N): H 9.263 9.263 9.135 0.128 RESID 11 (L): N 125.021 125.021 121.014 4.007 RESID 11 (L): HA 3.621 3.621 2.916 0.705 RESID 11 (L): C 178.567 178.567 177.876 0.691 RESID 11 (L): CA 58.886 58.886 57.162 1.724 RESID 11 (L): CB 42.260 42.260 41.385 0.875 RESID 11 (L): H 8.560 8.560 7.824 0.736 RESID 12 (R): N 117.977 117.977 117.855 0.122 RESID 12 (R): HA 4.134 4.134 4.081 0.053 RESID 12 (R): C 179.350 179.350 178.459 0.891 RESID 12 (R): CA 60.347 60.347 57.961 2.386 RESID 12 (R): CB 29.691 29.691 28.640 1.050 RESID 12 (R): H 8.114 8.114 8.294 -0.180 RESID 13 (A): N 123.280 123.280 121.540 1.740 RESID 13 (A): HA 4.213 4.213 4.283 -0.070 RESID 13 (A): C 180.957 180.957 179.167 1.790 RESID 13 (A): CA 54.402 54.402 54.500 -0.098 RESID 13 (A): CB 17.869 17.869 18.392 -0.523 RESID 13 (A): H 7.871 7.871 8.087 -0.216 RESID 14 (A): N 122.111 122.111 121.533 0.578 RESID 14 (A): HA 3.705 3.705 4.124 -0.419 RESID 14 (A): C 178.578 178.578 179.521 -0.943 RESID 14 (A): CA 55.404 55.404 54.657 0.747 RESID 14 (A): CB 17.260 17.260 17.737 -0.477 RESID 14 (A): H 7.930 7.930 7.044 0.886 RESID 15 (H): N 118.502 118.502 117.400 1.102 RESID 15 (H): HA 3.776 3.776 4.158 -0.382 RESID 15 (H): C 176.304 176.304 177.254 -0.950 RESID 15 (H): CA 60.031 60.031 60.084 -0.053 RESID 15 (H): CB 31.370 31.370 29.766 1.604 RESID 15 (H): H 8.422 8.422 8.887 -0.465 RESID 16 (A): N 120.116 120.116 119.562 0.554 RESID 16 (A): HA 3.854 3.854 4.323 -0.469 RESID 16 (A): C 180.644 180.644 178.710 1.934 RESID 16 (A): CA 55.471 55.471 53.782 1.688 RESID 16 (A): CB 17.802 17.802 18.770 -0.968 RESID 16 (A): H 7.980 7.980 7.940 0.040 RESID 17 (A): N 121.281 121.281 123.316 -2.035 RESID 17 (A): HA 4.176 4.176 4.064 0.112 RESID 17 (A): C 180.122 180.122 179.127 0.995 RESID 17 (A): CA 54.469 54.469 54.855 -0.386 RESID 17 (A): CB 20.140 20.140 18.550 1.590 RESID 17 (A): H 7.465 7.465 7.474 -0.009 RESID 18 (L): N 120.262 120.262 118.260 2.002 RESID 18 (L): HA 3.807 3.807 4.073 -0.266 RESID 18 (L): C 178.766 178.766 179.378 -0.612 RESID 18 (L): CA 58.744 58.744 57.361 1.383 RESID 18 (L): CB 40.711 40.711 39.866 0.845 RESID 18 (L): H 8.468 8.468 8.511 -0.043 RESID 19 (L): N 119.078 119.078 121.307 -2.229 RESID 19 (L): HA 3.862 3.862 4.166 -0.304 RESID 19 (L): C 179.517 179.517 178.395 1.122 RESID 19 (L): CA 58.009 58.009 58.569 -0.560 RESID 19 (L): CB 41.445 41.445 41.052 0.393 RESID 19 (L): H 8.029 8.029 7.511 0.518 RESID 20 (E): N 121.499 121.499 119.638 1.861 RESID 20 (E): HA 4.027 4.027 4.024 0.003 RESID 20 (E): C 180.289 180.289 179.238 1.051 RESID 20 (E): CA 59.879 59.879 59.520 0.359 RESID 20 (E): CB 29.290 29.290 29.393 -0.103 RESID 20 (E): H 7.895 7.895 8.613 -0.718 RESID 21 (N): N 119.066 119.066 117.994 1.072 RESID 21 (N): HA 4.538 4.538 4.700 -0.162 RESID 21 (N): C 177.368 177.368 177.089 0.279 RESID 21 (N): CA 55.872 55.872 55.985 -0.113 RESID 21 (N): CB 40.444 40.444 38.795 1.649 RESID 21 (N): H 8.373 8.373 8.390 -0.017 RESID 22 (A): N 125.274 125.274 123.803 1.471 RESID 22 (A): HA 3.773 3.773 4.046 -0.273 RESID 22 (A): C 179.402 179.402 179.935 -0.533 RESID 22 (A): CA 55.471 55.471 55.280 0.191 RESID 22 (A): CB 18.220 18.220 18.614 -0.394 RESID 22 (A): H 8.886 8.886 8.410 0.476 RESID 23 (R): N 119.945 119.945 116.991 2.954 RESID 23 (R): HA 4.197 4.197 4.200 -0.003 RESID 23 (R): C 179.726 179.726 178.520 1.206 RESID 23 (R): CA 59.812 59.812 58.833 0.979 RESID 23 (R): CB 29.691 29.691 29.788 -0.097 RESID 23 (R): H 8.168 8.168 8.367 -0.199 RESID 24 (F): N 121.222 121.222 120.480 0.742 RESID 24 (F): HA 4.367 4.367 4.380 -0.013 RESID 24 (F): C 177.410 177.410 177.926 -0.516 RESID 24 (F): CA 61.348 61.348 61.603 -0.255 RESID 24 (F): CB 37.906 37.906 39.046 -1.140 RESID 24 (F): H 7.658 7.658 7.694 -0.036 RESID 25 (M): N 120.355 120.355 118.506 1.849 RESID 25 (M): HA 4.300 4.300 4.643 -0.343 RESID 25 (M): C 179.371 179.371 178.363 1.008 RESID 25 (M): CA 55.939 55.939 55.886 0.053 RESID 25 (M): CB 29.424 29.424 31.310 -1.886 RESID 25 (M): H 8.358 8.358 9.130 -0.772 RESID 26 (E): N 120.164 120.164 120.080 0.084 RESID 26 (E): HA 4.338 4.338 4.303 0.035 RESID 26 (E): C 179.934 179.934 179.826 0.108 RESID 26 (E): CA 60.053 60.053 59.626 0.427 RESID 26 (E): CB 29.484 29.484 29.499 -0.015 RESID 26 (E): H 8.441 8.441 8.522 -0.081 RESID 27 (Q): N 121.309 121.309 118.679 2.630 RESID 27 (Q): HA 4.132 4.132 4.276 -0.144 RESID 27 (Q): C 178.307 178.307 178.219 0.088 RESID 27 (Q): CA 58.610 58.610 57.844 0.766 RESID 27 (Q): CB 28.088 28.088 28.721 -0.633 RESID 27 (Q): H 8.001 8.001 8.275 -0.274 RESID 28 (F): N 124.569 124.569 122.269 2.300 RESID 28 (F): HA 3.814 3.814 4.041 -0.227 RESID 28 (F): C 177.717 177.717 177.579 0.138 RESID 28 (F): CA 62.192 62.192 61.688 0.504 RESID 28 (F): CB 39.343 39.343 38.991 0.352 RESID 28 (F): H 8.760 8.760 8.379 0.381 RESID 29 (Y): N 121.726 121.726 119.605 2.121 RESID 29 (Y): HA 3.795 3.795 4.279 -0.484 RESID 29 (Y): C 179.079 179.079 176.884 2.195 RESID 29 (Y): CA 60.948 60.948 61.141 -0.193 RESID 29 (Y): CB 38.707 38.707 38.850 -0.143 RESID 29 (Y): H 8.956 8.956 8.538 0.418 RESID 30 (A): N 121.142 121.142 120.186 0.956 RESID 30 (A): HA 4.048 4.048 4.157 -0.109 RESID 30 (A): C 174.781 174.781 178.502 -3.721 RESID 30 (A): CA 54.870 54.870 54.243 0.627 RESID 30 (A): CB 17.869 17.869 18.311 -0.442 RESID 30 (A): H 8.063 8.063 7.754 0.309 RESID 31 (K): N 114.745 114.745 115.665 -0.920 RESID 31 (K): HA 4.188 4.188 4.234 -0.046 RESID 31 (K): C 177.744 177.744 177.241 0.503 RESID 31 (K): CA 57.408 57.408 57.497 -0.089 RESID 31 (K): CB 33.175 33.175 33.406 -0.231 RESID 31 (K): H 7.172 7.172 7.980 -0.808 RESID 32 (K): N 117.388 117.388 117.279 0.109 RESID 32 (K): HA 4.113 4.113 4.263 -0.150 RESID 32 (K): C 177.747 177.747 176.680 1.067 RESID 32 (K): CA 55.805 55.805 56.225 -0.420 RESID 32 (K): CB 33.898 33.898 34.479 -0.581 RESID 32 (K): H 8.154 8.154 7.758 0.396 RESID 33 (G): N 109.017 109.017 105.776 3.241 RESID 33 (G): C 171.798 171.798 173.478 -1.680 RESID 33 (G): CA 44.651 44.651 44.629 0.022 RESID 33 (G): H 8.945 8.945 8.283 0.662 RESID 34 (S): N 110.165 110.165 114.165 -4.000 RESID 34 (S): HA 4.136 4.136 5.241 -1.105 RESID 34 (S): C 172.862 172.862 173.348 -0.486 RESID 34 (S): CA 56.673 56.673 58.180 -1.507 RESID 34 (S): CB 64.621 64.621 65.944 -1.323 RESID 34 (S): H 6.756 6.756 7.842 -1.086 RESID 35 (F): N 121.132 121.132 121.628 -0.496 RESID 35 (F): HA 5.114 5.114 4.833 0.281 RESID 35 (F): C 172.888 172.888 175.843 -2.955 RESID 35 (F): CA 59.260 59.260 58.426 0.834 RESID 35 (F): CB 40.488 40.488 40.221 0.266 RESID 35 (F): H 9.403 9.403 8.891 0.512 RESID 36 (K): N 114.841 114.841 120.595 -5.754 RESID 36 (K): HA 4.384 4.384 4.335 0.049 RESID 36 (K): C 177.118 177.118 176.860 0.258 RESID 36 (K): CA 56.272 56.272 57.047 -0.775 RESID 36 (K): CB 33.097 33.097 33.282 -0.185 RESID 36 (K): H 8.536 8.536 8.293 0.243 RESID 37 (L): N 124.789 124.789 118.897 5.892 RESID 37 (L): HA 4.450 4.450 4.733 -0.283 RESID 37 (L): C 177.535 177.535 176.826 0.709 RESID 37 (L): CA 57.742 57.742 55.176 2.566 RESID 37 (L): CB 44.251 44.251 42.320 1.931 RESID 37 (L): H 8.503 8.503 8.333 0.170 RESID 38 (T): N 108.556 108.556 112.047 -3.491 RESID 38 (T): HA 4.619 4.619 4.477 0.142 RESID 38 (T): C 173.947 173.947 173.293 0.654 RESID 38 (T): CA 58.944 58.944 60.333 -1.389 RESID 38 (T): CB 71.818 71.818 70.779 1.039 RESID 38 (T): H 8.189 8.189 7.491 0.698 RESID 39 (S): N 110.757 110.757 117.957 -7.200 RESID 39 (S): HA 4.057 4.057 4.405 -0.348 RESID 39 (S): C 174.904 174.904 174.629 0.275 RESID 39 (S): CA 60.938 60.938 60.231 0.707 RESID 39 (S): CB 63.218 63.218 63.457 -0.239 RESID 39 (S): H 8.590 8.590 8.421 0.169 RESID 40 (T): N 129.807 129.807 112.534 17.273 RESID 40 (T): HA 4.453 4.453 3.747 0.706 RESID 40 (T): C 174.928 174.928 172.988 1.940 RESID 40 (T): CA 60.351 60.351 63.020 -2.670 RESID 40 (T): CB 69.910 69.910 68.037 1.873 RESID 40 (T): H 7.570 7.570 8.422 -0.852 RESID 41 (K): N 125.614 125.614 119.704 5.910 RESID 41 (K): HA 4.712 4.712 4.595 0.117 RESID 41 (K): C 174.907 174.907 174.375 0.532 RESID 41 (K): CA 55.738 55.738 54.764 0.973 RESID 41 (K): CB 37.042 37.042 35.686 1.356 RESID 41 (K): H 7.425 7.425 7.805 -0.380 RESID 42 (W): N 124.827 124.827 123.205 1.622 RESID 42 (W): HA 5.102 5.102 5.080 0.022 RESID 42 (W): C 173.384 173.384 174.663 -1.279 RESID 42 (W): CA 54.402 54.402 52.931 1.471 RESID 42 (W): CB 29.891 29.891 30.239 -0.348 RESID 42 (W): H 8.590 8.590 8.652 -0.062 RESID 43 (P): HA 4.447 4.447 4.458 -0.011 RESID 43 (P): C 174.990 174.990 175.997 -1.007 RESID 43 (P): CA 62.551 62.551 62.706 -0.155 RESID 43 (P): CB 32.095 32.095 32.275 -0.180 RESID 44 (E): N 120.080 120.080 124.817 -4.737 RESID 44 (E): HA 3.965 3.965 4.048 -0.083 RESID 44 (E): C 175.699 175.699 176.223 -0.524 RESID 44 (E): CA 56.206 56.206 56.538 -0.332 RESID 44 (E): CB 29.582 29.582 30.468 -0.886 RESID 44 (E): H 8.134 8.134 8.432 -0.298 RESID 45 (L): N 125.972 125.972 124.056 1.916 RESID 45 (L): HA 3.963 3.963 4.582 -0.619 RESID 45 (L): C 176.242 176.242 175.237 1.005 RESID 45 (L): CA 51.731 51.731 52.754 -1.023 RESID 45 (L): CB 41.312 41.312 41.879 -0.567 RESID 45 (L): H 8.363 8.363 8.266 0.097 RESID 46 (P): HA 4.174 4.174 4.120 0.054 RESID 46 (P): C 177.702 177.702 176.121 1.581 RESID 46 (P): CA 63.820 63.820 63.559 0.261 RESID 46 (P): CB 31.561 31.561 32.076 -0.515 RESID 47 (V): N 119.474 119.474 119.009 0.465 RESID 47 (V): HA 4.235 4.235 3.958 0.277 RESID 47 (V): C 175.178 175.178 174.998 0.180 RESID 47 (V): CA 62.016 62.016 62.322 -0.306 RESID 47 (V): CB 32.148 32.148 32.600 -0.452 RESID 47 (V): H 7.836 7.836 8.054 -0.218 RESID 48 (K): N 124.385 124.385 123.479 0.906 RESID 48 (K): HA 4.309 4.309 4.596 -0.287 RESID 48 (K): C 176.534 176.534 175.475 1.059 RESID 48 (K): CA 57.141 57.141 56.277 0.864 RESID 48 (K): CB 33.832 33.832 33.557 0.275 RESID 48 (K): H 8.638 8.638 8.411 0.227 RESID 49 (E): N 118.262 118.262 118.284 -0.022 RESID 49 (E): HA 5.231 5.231 4.572 0.659 RESID 49 (E): C 174.552 174.552 174.360 0.192 RESID 49 (E): CA 55.271 55.271 55.784 -0.513 RESID 49 (E): CB 33.297 33.297 31.707 1.590 RESID 49 (E): H 7.473 7.473 7.692 -0.219 RESID 50 (A): N 124.186 124.186 127.725 -3.539 RESID 50 (A): HA 4.451 4.451 4.615 -0.164 RESID 50 (A): C 177.890 177.890 177.662 0.228 RESID 50 (A): CA 53.133 53.133 51.444 1.689 RESID 50 (A): CB 23.613 23.613 20.272 3.341 RESID 50 (A): H 8.902 8.902 8.786 0.116 RESID 51 (G): N 109.041 109.041 105.092 3.949 RESID 51 (G): C 173.759 173.759 174.830 -1.071 RESID 51 (G): CA 47.657 47.657 46.499 1.158 RESID 51 (G): H 9.113 9.113 8.660 0.453 RESID 52 (G): N 104.272 104.272 104.912 -0.640 RESID 52 (G): C 174.156 174.156 172.986 1.170 RESID 52 (G): CA 45.520 45.520 45.210 0.310 RESID 52 (G): H 8.873 8.873 8.261 0.612 RESID 53 (F): N 120.324 120.324 119.696 0.628 RESID 53 (F): HA 5.157 5.157 5.283 -0.126 RESID 53 (F): C 175.574 175.574 174.286 1.288 RESID 53 (F): CA 56.940 56.940 55.644 1.296 RESID 53 (F): CB 41.379 41.379 42.933 -1.554 RESID 53 (F): H 8.278 8.278 7.589 0.689 RESID 54 (C): N 116.465 116.465 120.399 -3.934 RESID 54 (C): HA 5.660 5.660 4.759 0.901 RESID 54 (C): C 173.092 173.092 172.952 0.140 RESID 54 (C): CA 54.997 54.997 58.664 -3.667 RESID 54 (C): CB 44.496 44.496 28.634 15.862 RESID 54 (C): H 9.911 9.911 9.087 0.824 RESID 55 (I): N 119.910 119.910 125.715 -5.805 RESID 55 (I): HA 5.311 5.311 5.318 -0.007 RESID 55 (I): C 175.366 175.366 175.384 -0.018 RESID 55 (I): CA 60.480 60.480 59.799 0.681 RESID 55 (I): CB 40.699 40.699 41.554 -0.855 RESID 55 (I): H 7.971 7.971 8.636 -0.665 RESID 56 (R): N 122.445 122.445 120.889 1.556 RESID 56 (R): HA 4.621 4.621 4.734 -0.113 RESID 56 (R): C 174.948 174.948 174.274 0.674 RESID 56 (R): CA 53.467 53.467 53.931 -0.464 RESID 56 (R): CB 36.410 36.410 35.164 1.246 RESID 56 (R): H 8.927 8.927 8.218 0.709 RESID 57 (M): N 119.875 119.875 120.121 -0.246 RESID 57 (M): HA 4.574 4.574 4.379 0.195 RESID 57 (M): C 175.845 175.845 176.029 -0.184 RESID 57 (M): CA 55.204 55.204 56.632 -1.428 RESID 57 (M): CB 32.162 32.162 33.814 -1.652 RESID 57 (M): H 9.022 9.022 8.726 0.296 RESID 58 (S): N 114.338 114.338 117.633 -3.295 RESID 58 (S): HA 5.138 5.138 4.408 0.730 RESID 58 (S): C 175.866 175.866 175.204 0.662 RESID 58 (S): CA 56.084 56.084 60.158 -4.074 RESID 58 (S): CB 63.977 63.977 64.011 -0.034 RESID 58 (S): H 8.559 8.559 8.570 -0.011 RESID 59 (G): N 116.880 116.880 108.353 8.527 RESID 59 (G): C 172.257 172.257 173.825 -1.568 RESID 59 (G): CA 43.702 43.702 45.331 -1.629 RESID 59 (G): H 8.919 8.919 8.054 0.865 RESID 60 (Q): N 121.745 121.745 119.117 2.628 RESID 60 (Q): HA 4.391 4.391 4.435 -0.044 RESID 60 (Q): C 177.222 177.222 176.880 0.342 RESID 60 (Q): CA 56.005 56.005 56.190 -0.184 RESID 60 (Q): CB 28.842 28.842 29.350 -0.508 RESID 60 (Q): H 8.575 8.575 8.320 0.255 RESID 61 (A): N 128.305 128.305 124.743 3.562 RESID 61 (A): HA 3.399 3.399 3.987 -0.588 RESID 61 (A): C 178.704 178.704 179.186 -0.482 RESID 61 (A): CA 55.289 55.289 54.886 0.403 RESID 61 (A): CB 15.932 15.932 17.896 -1.964 RESID 61 (A): H 8.576 8.576 8.210 0.366 RESID 62 (K): N 114.337 114.337 117.987 -3.650 RESID 62 (K): HA 4.176 4.176 4.219 -0.043 RESID 62 (K): C 177.327 177.327 176.782 0.545 RESID 62 (K): CA 58.076 58.076 57.610 0.466 RESID 62 (K): CB 32.295 32.295 32.457 -0.162 RESID 62 (K): H 8.272 8.272 8.200 0.072 RESID 63 (G): N 107.059 107.059 108.005 -0.946 RESID 63 (G): C 173.759 173.759 173.492 0.267 RESID 63 (G): CA 44.785 44.785 44.271 0.514 RESID 63 (G): H 7.813 7.813 8.093 -0.280 RESID 64 (I): N 122.496 122.496 121.745 0.751 RESID 64 (I): HA 4.456 4.456 4.370 0.086 RESID 64 (I): C 176.033 176.033 176.807 -0.774 RESID 64 (I): CA 58.543 58.543 57.641 0.902 RESID 64 (I): CB 37.972 37.972 40.383 -2.411 RESID 64 (I): H 7.256 7.256 7.346 -0.090 RESID 65 (L): N 128.858 128.858 123.640 5.218 RESID 65 (L): HA 4.253 4.253 4.159 0.094 RESID 65 (L): C 178.203 178.203 175.869 2.334 RESID 65 (L): CA 55.538 55.538 56.380 -0.842 RESID 65 (L): CB 42.536 42.536 41.941 0.595 RESID 65 (L): H 8.417 8.417 8.598 -0.181 RESID 66 (E): N 119.109 119.109 123.810 -4.701 RESID 66 (E): HA 4.241 4.241 4.540 -0.299 RESID 66 (E): C 177.436 177.436 176.454 0.982 RESID 66 (E): CA 57.258 57.258 56.103 1.155 RESID 66 (E): CB 29.099 29.099 31.478 -2.379 RESID 66 (E): H 8.590 8.590 8.433 0.157 RESID 67 (G): N 108.490 108.490 112.076 -3.586 RESID 67 (G): C 173.551 173.551 173.869 -0.318 RESID 67 (G): CA 46.121 46.121 45.947 0.174 RESID 67 (G): H 9.498 9.498 8.883 0.615 RESID 68 (K): N 117.773 117.773 118.860 -1.087 RESID 68 (K): HA 4.796 4.796 4.497 0.299 RESID 68 (K): C 175.637 175.637 174.672 0.965 RESID 68 (K): CA 54.269 54.269 54.633 -0.364 RESID 68 (K): CB 35.702 35.702 34.925 0.777 RESID 68 (K): H 7.604 7.604 7.527 0.077 RESID 69 (F): N 114.518 114.518 123.210 -8.692 RESID 69 (F): HA 4.472 4.472 4.567 -0.095 RESID 69 (F): C 172.591 172.591 174.531 -1.940 RESID 69 (F): CA 59.078 59.078 55.403 3.675 RESID 69 (F): CB 40.377 40.377 39.484 0.893 RESID 69 (F): H 8.439 8.439 8.803 -0.364 RESID 70 (T): N 115.260 115.260 117.781 -2.521 RESID 70 (T): HA 4.602 4.602 4.798 -0.196 RESID 70 (T): C 172.508 172.508 172.670 -0.162 RESID 70 (T): CA 62.484 62.484 61.729 0.755 RESID 70 (T): CB 71.367 71.367 71.972 -0.605 RESID 70 (T): H 8.474 8.474 8.583 -0.109 RESID 71 (L): N 128.144 128.144 122.962 5.182 RESID 71 (L): HA 4.508 4.508 4.748 -0.240 RESID 71 (L): CA 53.935 53.935 53.609 0.326 RESID 71 (L): CB 46.855 46.855 46.000 0.855 RESID 71 (L): H 9.284 9.284 8.047 1.237 RESID 72 (K): N 122.603 122.603 121.519 1.084 RESID 72 (K): HA 5.388 5.388 5.036 0.352 RESID 72 (K): C 171.972 171.972 174.805 -2.833 RESID 72 (K): CA 54.402 54.402 54.137 0.265 RESID 72 (K): CB 38.592 38.592 35.633 2.959 RESID 72 (K): H 9.123 9.123 7.894 1.229 RESID 73 (A): N 128.927 128.927 127.695 1.232 RESID 73 (A): HA 5.851 5.851 5.433 0.418 RESID 73 (A): C 175.324 175.324 175.467 -0.143 RESID 73 (A): CA 49.126 49.126 49.789 -0.663 RESID 73 (A): CB 21.476 21.476 22.543 -1.067 RESID 73 (A): H 9.178 9.178 8.906 0.272 RESID 74 (V): N 123.425 123.425 121.592 1.833 RESID 74 (V): HA 4.139 4.139 4.082 0.057 RESID 74 (V): C 173.425 173.425 174.892 -1.467 RESID 74 (V): CA 60.850 60.850 60.496 0.354 RESID 74 (V): CB 35.768 35.768 35.719 0.049 RESID 74 (V): H 8.727 8.727 8.913 -0.186 RESID 75 (A): N 130.762 130.762 129.165 1.597 RESID 75 (A): HA 3.658 3.658 3.353 0.305 RESID 75 (A): C 177.327 177.327 178.596 -1.269 RESID 75 (A): CA 53.200 53.200 52.152 1.048 RESID 75 (A): CB 19.606 19.606 18.640 0.966 RESID 75 (A): H 9.164 9.164 7.481 1.683 RESID 76 (L): N 119.175 119.175 123.280 -4.105 RESID 76 (L): HA 3.794 3.794 3.985 -0.191 RESID 76 (L): C 178.036 178.036 177.412 0.624 RESID 76 (L): CA 58.276 58.276 57.138 1.138 RESID 76 (L): CB 41.846 41.846 42.025 -0.179 RESID 76 (L): H 8.269 8.269 8.700 -0.431 RESID 77 (D): N 115.777 115.777 114.471 1.306 RESID 77 (D): HA 4.796 4.796 4.711 0.085 RESID 77 (D): C 176.012 176.012 177.282 -1.270 RESID 77 (D): CA 51.731 51.731 53.934 -2.203 RESID 77 (D): CB 40.176 40.176 40.495 -0.319 RESID 77 (D): H 7.715 7.715 8.076 -0.361 RESID 78 (R): N 122.846 122.846 119.344 3.502 RESID 78 (R): HA 4.083 4.083 4.079 0.004 RESID 78 (R): C 177.869 177.869 176.864 1.005 RESID 78 (R): CA 57.408 57.408 58.425 -1.017 RESID 78 (R): CB 29.624 29.624 29.189 0.435 RESID 78 (R): H 8.408 8.408 7.294 1.114 RESID 79 (E): N 118.091 118.091 118.794 -0.703 RESID 79 (E): HA 4.019 4.019 4.045 -0.026 RESID 79 (E): C 177.930 177.930 177.112 0.818 RESID 79 (E): CA 58.324 58.324 58.368 -0.044 RESID 79 (E): CB 29.134 29.134 29.255 -0.121 RESID 79 (E): H 7.888 7.888 8.275 -0.387 RESID 80 (A): N 120.528 120.528 118.863 1.665 RESID 80 (A): HA 4.102 4.102 4.427 -0.325 RESID 80 (A): C 178.142 178.142 177.055 1.087 RESID 80 (A): CA 53.067 53.067 52.640 0.427 RESID 80 (A): CB 19.272 19.272 20.613 -1.341 RESID 80 (A): H 7.175 7.175 7.957 -0.782 RESID 81 (E): N 115.377 115.377 117.893 -2.516 RESID 81 (E): HA 4.762 4.762 4.842 -0.080 RESID 81 (E): C 171.047 171.047 175.265 -4.218 RESID 81 (E): CA 52.198 52.198 52.633 -0.435 RESID 81 (E): CB 30.693 30.693 29.265 1.428 RESID 81 (E): H 7.457 7.457 7.465 -0.008 RESID 82 (P): HA 4.697 4.697 4.169 0.528 RESID 82 (P): C 177.636 177.636 176.927 0.709 RESID 82 (P): CA 62.591 62.591 63.705 -1.113 RESID 82 (P): CB 32.832 32.832 31.998 0.834 RESID 83 (R): N 118.488 118.488 117.778 0.710 RESID 83 (R): HA 4.574 4.574 4.349 0.225 RESID 83 (R): C 176.870 176.870 175.718 1.152 RESID 83 (R): CA 57.044 57.044 57.083 -0.039 RESID 83 (R): CB 31.176 31.176 30.649 0.527 RESID 83 (R): H 8.554 8.554 8.224 0.330 RESID 84 (V): N 111.376 111.376 119.871 -8.495 RESID 84 (V): HA 5.027 5.027 5.157 -0.130 RESID 84 (V): C 174.302 174.302 174.580 -0.278 RESID 84 (V): CA 58.543 58.543 60.220 -1.677 RESID 84 (V): CB 34.690 34.690 34.770 -0.080 RESID 84 (V): H 8.304 8.304 8.241 0.063 RESID 85 (L): N 122.000 122.000 121.208 0.792 RESID 85 (L): HA 5.328 5.328 5.199 0.129 RESID 85 (L): C 175.491 175.491 174.155 1.336 RESID 85 (L): CA 52.866 52.866 53.465 -0.599 RESID 85 (L): CB 47.122 47.122 47.026 0.096 RESID 85 (L): H 8.095 8.095 8.643 -0.548 RESID 86 (R): N 119.409 119.409 121.406 -1.997 RESID 86 (R): HA 5.470 5.470 5.327 0.143 RESID 86 (R): C 174.928 174.928 173.360 1.568 RESID 86 (R): CA 54.202 54.202 54.834 -0.632 RESID 86 (R): CB 35.635 35.635 34.312 1.323 RESID 86 (R): H 8.851 8.851 8.241 0.610 RESID 87 (L): N 122.550 122.550 124.328 -1.778 RESID 87 (L): HA 5.074 5.074 5.051 0.023 RESID 87 (L): C 174.406 174.406 174.447 -0.041 RESID 87 (L): CA 55.004 55.004 53.890 1.114 RESID 87 (L): CB 48.124 48.124 46.203 1.921 RESID 87 (L): H 8.798 8.798 8.043 0.755 RESID 88 (N): N 125.347 125.347 123.875 1.472 RESID 88 (N): HA 5.423 5.423 5.533 -0.110 RESID 88 (N): C 176.576 176.576 176.603 -0.027 RESID 88 (N): CA 50.863 50.863 51.832 -0.969 RESID 88 (N): CB 40.577 40.577 40.237 0.340 RESID 88 (N): H 7.376 7.376 8.339 -0.963 RESID 89 (E): N 114.953 114.953 119.507 -4.554 RESID 89 (E): HA 3.396 3.396 4.259 -0.863 RESID 89 (E): C 176.684 176.684 176.828 -0.144 RESID 89 (E): CA 58.540 58.540 59.129 -0.589 RESID 89 (E): CB 27.870 27.870 28.876 -1.006 RESID 89 (E): H 7.586 7.586 8.445 -0.859 RESID 90 (S): N 117.110 117.110 114.070 3.040 RESID 90 (S): HA 4.442 4.442 4.454 -0.012 RESID 90 (S): C 174.051 174.051 174.287 -0.236 RESID 90 (S): CA 58.895 58.895 58.039 0.856 RESID 90 (S): CB 63.886 63.886 63.339 0.548 RESID 90 (S): H 7.385 7.385 7.994 -0.609 RESID 91 (L): N 116.559 116.559 118.274 -1.715 RESID 91 (L): HA 3.697 3.697 4.010 -0.313 RESID 91 (L): C 175.825 175.825 175.333 0.492 RESID 91 (L): CA 56.042 56.042 55.873 0.169 RESID 91 (L): CB 37.705 37.705 39.643 -1.938 RESID 91 (L): H 8.704 8.704 7.722 0.982 RESID 92 (T): N 115.529 115.529 114.559 0.970 RESID 92 (T): HA 4.254 4.254 4.408 -0.154 RESID 92 (T): C 173.425 173.425 173.211 0.214 RESID 92 (T): CA 62.617 62.617 62.808 -0.191 RESID 92 (T): CB 69.096 69.096 69.186 -0.090 RESID 92 (T): H 7.704 7.704 7.688 0.016 RESID 93 (A): N 130.459 130.459 131.390 -0.931 RESID 93 (A): HA 5.687 5.687 5.299 0.388 RESID 93 (A): C 177.201 177.201 175.426 1.775 RESID 93 (A): CA 50.262 50.262 49.595 0.667 RESID 93 (A): CB 21.810 21.810 22.307 -0.497 RESID 93 (A): H 9.002 9.002 8.420 0.582 RESID 94 (V): N 117.872 117.872 120.977 -3.105 RESID 94 (V): HA 4.904 4.904 4.846 0.058 RESID 94 (V): C 173.613 173.613 173.650 -0.037 RESID 94 (V): CA 59.679 59.679 60.533 -0.854 RESID 94 (V): CB 36.036 36.036 36.514 -0.478 RESID 94 (V): H 8.833 8.833 8.259 0.574 RESID 95 (V): N 121.842 121.842 128.385 -6.543 RESID 95 (V): HA 5.253 5.253 4.738 0.515 RESID 95 (V): C 174.552 174.552 173.807 0.745 RESID 95 (V): CA 57.942 57.942 59.290 -1.348 RESID 95 (V): CB 34.900 34.900 34.588 0.312 RESID 95 (V): H 9.286 9.286 8.721 0.565 RESID 96 (C): N 126.839 126.839 124.315 2.524 RESID 96 (C): HA 5.423 5.423 5.134 0.289 RESID 96 (C): C 174.135 174.135 175.598 -1.463 RESID 96 (C): CA 54.269 54.269 57.809 -3.540 RESID 96 (C): CB 46.455 46.455 30.997 15.458 RESID 96 (C): H 9.452 9.452 8.922 0.530 RESID 97 (G): N 109.718 109.718 108.925 0.793 RESID 97 (G): C 172.639 172.639 173.691 -1.052 RESID 97 (G): CA 46.388 46.388 44.795 1.593 RESID 97 (G): H 8.355 8.355 8.669 -0.314 RESID 98 (K): N 114.844 114.844 118.908 -4.064 RESID 98 (K): HA 4.744 4.744 4.669 0.075 RESID 98 (K): C 174.051 174.051 173.974 0.077 RESID 98 (K): CA 54.336 54.336 54.778 -0.442 RESID 98 (K): CB 35.528 35.528 35.778 -0.250 RESID 98 (K): H 7.632 7.632 7.710 -0.078 RESID 99 (M): N 124.801 124.801 126.934 -2.133 RESID 99 (M): HA 5.017 5.017 4.743 0.274 RESID 99 (M): C 176.337 176.337 174.819 1.518 RESID 99 (M): CA 54.803 54.803 54.526 0.277 RESID 99 (M): CB 34.646 34.646 33.793 0.853 RESID 99 (M): H 8.759 8.759 8.768 -0.009 RESID 100 (K): N 126.252 126.252 125.695 0.557 RESID 100 (K): HA 4.376 4.376 4.365 0.011 RESID 100 (K): C 177.222 177.222 177.711 -0.489 RESID 100 (K): CA 56.455 56.455 58.159 -1.704 RESID 100 (K): CB 32.429 32.429 32.977 -0.548 RESID 100 (K): H 8.602 8.602 8.049 0.553 RESID 101 (G): N 108.944 108.944 105.738 3.206 RESID 101 (G): C 173.613 173.613 173.865 -0.252 RESID 101 (G): CA 44.585 44.585 44.282 0.303 RESID 101 (G): H 8.385 8.385 7.646 0.739 RESID 102 (K): N 118.594 118.594 119.733 -1.139 RESID 102 (K): HA 4.414 4.414 3.999 0.415 RESID 102 (K): C 176.867 176.867 175.839 1.028 RESID 102 (K): CA 55.872 55.872 57.597 -1.725 RESID 102 (K): CB 33.023 33.023 31.580 1.443 RESID 102 (K): H 8.436 8.436 8.378 0.058 RESID 103 (G): N 110.581 110.581 108.654 1.927 RESID 103 (G): C 171.631 171.631 172.469 -0.838 RESID 103 (G): CA 45.920 45.920 44.405 1.515 RESID 103 (G): H 8.443 8.443 8.121 0.322 RESID 104 (S): N 113.710 113.710 115.234 -1.524 RESID 104 (S): HA 4.697 4.697 4.681 0.016 RESID 104 (S): C 174.680 174.680 174.248 0.432 RESID 104 (S): CA 57.331 57.331 56.610 0.721 RESID 104 (S): CB 66.178 66.178 66.328 -0.150 RESID 104 (S): H 8.535 8.535 7.877 0.658 RESID 105 (C): N 118.835 118.835 122.036 -3.201 RESID 105 (C): HA 4.612 4.612 4.344 0.268 RESID 105 (C): C 176.502 176.502 176.023 0.479 RESID 105 (C): CA 57.136 57.136 61.157 -4.021 RESID 105 (C): CB 40.412 40.412 26.909 13.503 RESID 105 (C): H 10.009 10.009 8.766 1.243 RESID 106 (T): N 107.957 107.957 114.737 -6.780 RESID 106 (T): HA 4.574 4.574 3.900 0.674 RESID 106 (T): C 175.178 175.178 174.157 1.021 RESID 106 (T): CA 61.014 61.014 63.837 -2.823 RESID 106 (T): CB 68.495 68.495 67.941 0.554 RESID 106 (T): H 8.030 8.030 8.843 -0.813 RESID 107 (D): N 120.763 120.763 117.239 3.524 RESID 107 (D): HA 4.320 4.320 4.713 -0.393 RESID 107 (D): C 177.264 177.264 175.764 1.500 RESID 107 (D): CA 55.004 55.004 54.569 0.435 RESID 107 (D): CB 40.844 40.844 44.356 -3.512 RESID 107 (D): H 7.531 7.531 7.633 -0.102 RESID 108 (G): N 108.602 108.602 109.619 -1.017 RESID 108 (G): C 174.698 174.698 173.420 1.278 RESID 108 (G): CA 45.653 45.653 44.798 0.855 RESID 108 (G): H 8.591 8.591 8.093 0.498 RESID 109 (E): N 120.191 120.191 119.841 0.350 RESID 109 (E): HA 4.452 4.452 4.173 0.279 RESID 109 (E): C 176.472 176.472 175.780 0.692 RESID 109 (E): CA 55.678 55.678 57.376 -1.698 RESID 109 (E): CB 30.884 30.884 30.535 0.349 RESID 109 (E): H 8.292 8.292 8.080 0.212 RESID 110 (E): N 116.857 116.857 118.563 -1.706 RESID 110 (E): HA 4.216 4.216 4.231 -0.015 RESID 110 (E): C 176.381 176.381 174.645 1.736 RESID 110 (E): CA 57.136 57.136 56.918 0.218 RESID 110 (E): CB 31.273 31.273 30.702 0.571 RESID 110 (E): H 9.028 9.028 8.662 0.366 RESID 111 (I): N 109.164 109.164 112.278 -3.114 RESID 111 (I): HA 4.835 4.835 4.896 -0.061 RESID 111 (I): C 176.868 176.868 173.355 3.513 RESID 111 (I): CA 59.142 59.142 59.544 -0.402 RESID 111 (I): CB 43.115 43.115 41.691 1.424 RESID 111 (I): H 7.022 7.022 7.251 -0.229 RESID 112 (F): N 118.509 118.509 122.289 -3.780 RESID 112 (F): HA 5.112 5.112 4.925 0.187 RESID 112 (F): C 174.171 174.171 173.516 0.655 RESID 112 (F): CA 57.791 57.791 55.529 2.262 RESID 112 (F): CB 42.859 42.859 39.174 3.685 RESID 112 (F): H 8.605 8.605 7.986 0.619 RESID 113 (R): N 119.908 119.908 121.724 -1.816 RESID 113 (R): HA 4.772 4.772 4.459 0.313 RESID 113 (R): C 176.930 176.930 174.604 2.326 RESID 113 (R): CA 55.404 55.404 54.828 0.576 RESID 113 (R): CB 33.431 33.431 33.645 -0.214 RESID 113 (R): H 9.352 9.352 7.423 1.929 RESID 114 (G): N 109.477 109.477 110.079 -0.602 RESID 114 (G): C 173.738 173.738 173.220 0.518 RESID 114 (G): CA 44.451 44.451 44.788 -0.337 RESID 114 (G): H 8.467 8.467 8.578 -0.111 RESID 115 (N): N 119.193 119.193 122.775 -3.582 RESID 115 (N): HA 4.734 4.734 5.012 -0.278 RESID 115 (N): C 173.530 173.530 172.990 0.540 RESID 115 (N): CA 52.733 52.733 52.687 0.047 RESID 115 (N): CB 39.642 39.642 42.096 -2.454 RESID 115 (N): H 8.523 8.523 8.564 -0.041 RESID 116 (D): N 120.602 120.602 120.602 0.000 RESID 116 (D): HA 5.083 5.083 5.226 -0.143 RESID 116 (D): C 174.030 174.030 174.361 -0.331 RESID 116 (D): CA 54.269 54.269 52.673 1.596 RESID 116 (D): CB 43.983 43.983 43.867 0.116 RESID 116 (D): H 8.098 8.098 8.447 -0.349 RESID 117 (A): N 123.146 123.146 122.566 0.580 RESID 117 (A): HA 4.716 4.716 4.536 0.180 RESID 117 (A): C 175.345 175.345 176.267 -0.922 RESID 117 (A): CA 50.462 50.462 50.580 -0.118 RESID 117 (A): CB 23.145 23.145 21.640 1.505 RESID 117 (A): H 8.979 8.979 8.435 0.544 RESID 118 (E): N 115.917 115.917 116.122 -0.205 RESID 118 (E): HA 3.895 3.895 3.993 -0.098 RESID 118 (E): C 177.181 177.181 174.794 2.387 RESID 118 (E): CA 56.358 56.358 57.426 -1.069 RESID 118 (E): CB 26.752 26.752 27.282 -0.530 RESID 118 (E): H 8.829 8.829 8.765 0.064 RESID 119 (C): N 119.476 119.476 116.715 2.761 RESID 119 (C): HA 5.470 5.470 5.427 0.043 RESID 119 (C): C 174.738 174.738 174.578 0.160 RESID 119 (C): CA 56.164 56.164 57.181 -1.017 RESID 119 (C): CB 44.458 44.458 31.552 12.906 RESID 119 (C): H 8.671 8.671 8.183 0.488 RESID 120 (R): N 123.444 123.444 121.716 1.728 RESID 120 (R): HA 4.925 4.925 5.014 -0.089 RESID 120 (R): C 172.028 172.028 173.189 -1.161 RESID 120 (R): CA 53.668 53.668 53.103 0.565 RESID 120 (R): CB 31.561 31.561 30.746 0.815 RESID 120 (R): H 9.238 9.238 9.242 -0.004 RESID 121 (P): HA 4.546 4.546 4.708 -0.162 RESID 121 (P): C 176.138 176.138 175.472 0.666 RESID 121 (P): CA 64.020 64.020 63.134 0.886 RESID 121 (P): CB 32.162 32.162 31.975 0.187 RESID 122 (F): N 124.392 124.392 125.306 -0.914 RESID 122 (F): HA 4.706 4.706 4.804 -0.098 RESID 122 (F): C 175.032 175.032 174.221 0.811 RESID 122 (F): CA 57.408 57.408 56.306 1.102 RESID 122 (F): CB 40.377 40.377 42.930 -2.553 RESID 122 (F): H 8.335 8.335 8.738 -0.403 RESID 123 (T): N 118.912 118.912 114.411 4.501 RESID 123 (T): HA 4.140 4.140 4.582 -0.442 RESID 123 (T): C 173.071 173.071 173.993 -0.922 RESID 123 (T): CA 60.948 60.948 59.696 1.252 RESID 123 (T): CB 69.430 69.430 70.354 -0.924 RESID 123 (T): H 8.146 8.146 7.901 0.245 N HA C CA CB H RESID 8 (S): 0.552 0.099 0.236 -0.117 1.430 0.168 RESID 9 (A): -0.779 -0.227 -0.256 1.261 -1.280 0.680 RESID 10 (N): 2.927 -0.066 -0.544 0.433 1.943 0.128 RESID 11 (L): 4.007 0.705 0.691 1.724 0.875 0.736 RESID 12 (R): 0.122 0.053 0.891 2.386 1.050 -0.180 RESID 13 (A): 1.740 -0.070 1.790 -0.098 -0.523 -0.216 RESID 14 (A): 0.578 -0.419 -0.943 0.747 -0.477 0.886 RESID 15 (H): 1.102 -0.382 -0.950 -0.053 1.604 -0.465 RESID 16 (A): 0.554 -0.469 1.934 1.688 -0.968 0.040 RESID 17 (A): -2.035 0.112 0.995 -0.386 1.590 -0.009 RESID 18 (L): 2.002 -0.266 -0.612 1.383 0.845 -0.043 RESID 19 (L): -2.229 -0.304 1.122 -0.560 0.393 0.518 RESID 20 (E): 1.861 0.003 1.051 0.359 -0.103 -0.718 RESID 21 (N): 1.072 -0.162 0.279 -0.113 1.649 -0.017 RESID 22 (A): 1.471 -0.273 -0.533 0.191 -0.394 0.476 RESID 23 (R): 2.954 -0.003 1.206 0.979 -0.097 -0.199 RESID 24 (F): 0.742 -0.013 -0.516 -0.255 -1.140 -0.036 RESID 25 (M): 1.849 -0.343 1.008 0.053 -1.886 -0.772 RESID 26 (E): 0.084 0.035 0.108 0.427 -0.015 -0.081 RESID 27 (Q): 2.630 -0.144 0.088 0.766 -0.633 -0.274 RESID 28 (F): 2.300 -0.227 0.138 0.504 0.352 0.381 RESID 29 (Y): 2.121 -0.484 2.195 -0.193 -0.143 0.418 RESID 30 (A): 0.956 -0.109 -3.721 0.627 -0.442 0.309 RESID 31 (K): -0.920 -0.046 0.503 -0.089 -0.231 -0.808 RESID 32 (K): 0.109 -0.150 1.067 -0.420 -0.581 0.396 RESID 33 (G): 3.241 ----- -1.680 0.022 ----- 0.662 RESID 34 (S): -4.000 -1.105 -0.486 -1.507 -1.323 -1.086 RESID 35 (F): -0.496 0.281 -2.955 0.834 0.266 0.512 RESID 36 (K): -5.754 0.049 0.258 -0.775 -0.185 0.243 RESID 37 (L): 5.892 -0.283 0.709 2.566 1.931 0.170 RESID 38 (T): -3.491 0.142 0.654 -1.389 1.039 0.698 RESID 39 (S): -7.200 -0.348 0.275 0.707 -0.239 0.169 RESID 40 (T): 17.273 0.706 1.940 -2.670 1.873 -0.852 RESID 41 (K): 5.910 0.117 0.532 0.973 1.356 -0.380 RESID 42 (W): 1.622 0.022 -1.279 1.471 -0.348 -0.062 RESID 43 (P): ----- -0.011 -1.007 -0.155 -0.180 ----- RESID 44 (E): -4.737 -0.083 -0.524 -0.332 -0.886 -0.298 RESID 45 (L): 1.916 -0.619 1.005 -1.023 -0.567 0.097 RESID 46 (P): ----- 0.054 1.581 0.261 -0.515 ----- RESID 47 (V): 0.465 0.277 0.180 -0.306 -0.452 -0.218 RESID 48 (K): 0.906 -0.287 1.059 0.864 0.275 0.227 RESID 49 (E): -0.022 0.659 0.192 -0.513 1.590 -0.219 RESID 50 (A): -3.539 -0.164 0.228 1.689 3.341 0.116 RESID 51 (G): 3.949 ----- -1.071 1.158 ----- 0.453 RESID 52 (G): -0.640 ----- 1.170 0.310 ----- 0.612 RESID 53 (F): 0.628 -0.126 1.288 1.296 -1.554 0.689 RESID 54 (C): -3.934 0.901 0.140 -3.667 15.862 0.824 RESID 55 (I): -5.805 -0.007 -0.018 0.681 -0.855 -0.665 RESID 56 (R): 1.556 -0.113 0.674 -0.464 1.246 0.709 RESID 57 (M): -0.246 0.195 -0.184 -1.428 -1.652 0.296 RESID 58 (S): -3.295 0.730 0.662 -4.074 -0.034 -0.011 RESID 59 (G): 8.527 ----- -1.568 -1.629 ----- 0.865 RESID 60 (Q): 2.628 -0.044 0.342 -0.184 -0.508 0.255 RESID 61 (A): 3.562 -0.588 -0.482 0.403 -1.964 0.366 RESID 62 (K): -3.650 -0.043 0.545 0.466 -0.162 0.072 RESID 63 (G): -0.946 ----- 0.267 0.514 ----- -0.280 RESID 64 (I): 0.751 0.086 -0.774 0.902 -2.411 -0.090 RESID 65 (L): 5.218 0.094 2.334 -0.842 0.595 -0.181 RESID 66 (E): -4.701 -0.299 0.982 1.155 -2.379 0.157 RESID 67 (G): -3.586 ----- -0.318 0.174 ----- 0.615 RESID 68 (K): -1.087 0.299 0.965 -0.364 0.777 0.077 RESID 69 (F): -8.692 -0.095 -1.940 3.675 0.893 -0.364 RESID 70 (T): -2.521 -0.196 -0.162 0.755 -0.605 -0.109 RESID 71 (L): 5.182 -0.240 ----- 0.326 0.855 1.237 RESID 72 (K): 1.084 0.352 -2.833 0.265 2.959 1.229 RESID 73 (A): 1.232 0.418 -0.143 -0.663 -1.067 0.272 RESID 74 (V): 1.833 0.057 -1.467 0.354 0.049 -0.186 RESID 75 (A): 1.597 0.305 -1.269 1.048 0.966 1.683 RESID 76 (L): -4.105 -0.191 0.624 1.138 -0.179 -0.431 RESID 77 (D): 1.306 0.085 -1.270 -2.203 -0.319 -0.361 RESID 78 (R): 3.502 0.004 1.005 -1.017 0.435 1.114 RESID 79 (E): -0.703 -0.026 0.818 -0.044 -0.121 -0.387 RESID 80 (A): 1.665 -0.325 1.087 0.427 -1.341 -0.782 RESID 81 (E): -2.516 -0.080 -4.218 -0.435 1.428 -0.008 RESID 82 (P): ----- 0.528 0.709 -1.113 0.834 ----- RESID 83 (R): 0.710 0.225 1.152 -0.039 0.527 0.330 RESID 84 (V): -8.495 -0.130 -0.278 -1.677 -0.080 0.063 RESID 85 (L): 0.792 0.129 1.336 -0.599 0.096 -0.548 RESID 86 (R): -1.997 0.143 1.568 -0.632 1.323 0.610 RESID 87 (L): -1.778 0.023 -0.041 1.114 1.921 0.755 RESID 88 (N): 1.472 -0.110 -0.027 -0.969 0.340 -0.963 RESID 89 (E): -4.554 -0.863 -0.144 -0.589 -1.006 -0.859 RESID 90 (S): 3.040 -0.012 -0.236 0.856 0.548 -0.609 RESID 91 (L): -1.715 -0.313 0.492 0.169 -1.938 0.982 RESID 92 (T): 0.970 -0.154 0.214 -0.191 -0.090 0.016 RESID 93 (A): -0.931 0.388 1.775 0.667 -0.497 0.582 RESID 94 (V): -3.105 0.058 -0.037 -0.854 -0.478 0.574 RESID 95 (V): -6.543 0.515 0.745 -1.348 0.312 0.565 RESID 96 (C): 2.524 0.289 -1.463 -3.540 15.458 0.530 RESID 97 (G): 0.793 ----- -1.052 1.593 ----- -0.314 RESID 98 (K): -4.064 0.075 0.077 -0.442 -0.250 -0.078 RESID 99 (M): -2.133 0.274 1.518 0.277 0.853 -0.009 RESID 100 (K): 0.557 0.011 -0.489 -1.704 -0.548 0.553 RESID 101 (G): 3.206 ----- -0.252 0.303 ----- 0.739 RESID 102 (K): -1.139 0.415 1.028 -1.725 1.443 0.058 RESID 103 (G): 1.927 ----- -0.838 1.515 ----- 0.322 RESID 104 (S): -1.524 0.016 0.432 0.721 -0.150 0.658 RESID 105 (C): -3.201 0.268 0.479 -4.021 13.503 1.243 RESID 106 (T): -6.780 0.674 1.021 -2.823 0.554 -0.813 RESID 107 (D): 3.524 -0.393 1.500 0.435 -3.512 -0.102 RESID 108 (G): -1.017 ----- 1.278 0.855 ----- 0.498 RESID 109 (E): 0.350 0.279 0.692 -1.698 0.349 0.212 RESID 110 (E): -1.706 -0.015 1.736 0.218 0.571 0.366 RESID 111 (I): -3.114 -0.061 3.513 -0.402 1.424 -0.229 RESID 112 (F): -3.780 0.187 0.655 2.262 3.685 0.619 RESID 113 (R): -1.816 0.313 2.326 0.576 -0.214 1.929 RESID 114 (G): -0.602 ----- 0.518 -0.337 ----- -0.111 RESID 115 (N): -3.582 -0.278 0.540 0.047 -2.454 -0.041 RESID 116 (D): 0.000 -0.143 -0.331 1.596 0.116 -0.349 RESID 117 (A): 0.580 0.180 -0.922 -0.118 1.505 0.544 RESID 118 (E): -0.205 -0.098 2.387 -1.069 -0.530 0.064 RESID 119 (C): 2.761 0.043 0.160 -1.017 12.906 0.488 RESID 120 (R): 1.728 -0.089 -1.161 0.565 0.815 -0.004 RESID 121 (P): ----- -0.162 0.666 0.886 0.187 ----- RESID 122 (F): -0.914 -0.098 0.811 1.102 -2.553 -0.403 RESID 123 (T): 4.501 -0.442 -0.922 1.252 -0.924 0.245 DATA CS_STAT_INFO N RMS: 3.502 ppm Count: 113 Average Difference: 0.045 +/- 3.517 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 128 Average Difference: -0.004 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 1.224 ppm Count: 116 Average Difference: -0.220 +/- 1.209 ppm DATA CS_STAT_INFO CA RMS: 1.287 ppm Count: 117 Average Difference: -0.016 +/- 1.292 ppm DATA CS_STAT_INFO CB RMS: 3.063 ppm Count: 106 Average Difference: -0.613 +/- 3.015 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 113 Average Difference: -0.151 +/- 0.548 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 7 (R): N 122.494 122.494 121.041 1.453 RESID 7 (R): HA 4.350 4.350 4.440 -0.090 RESID 7 (R): C 177.037 177.037 175.365 1.672 RESID 7 (R): CA 56.724 56.724 55.692 1.032 RESID 7 (R): CB 30.881 30.881 31.853 -0.972 RESID 7 (R): H 8.649 8.649 8.446 0.203 RESID 8 (S): N 117.535 117.535 116.011 1.524 RESID 8 (S): HA 4.384 4.384 4.347 0.037 RESID 8 (S): C 174.613 174.613 174.526 0.087 RESID 8 (S): CA 59.412 59.412 59.112 0.300 RESID 8 (S): CB 63.686 63.686 62.692 0.994 RESID 8 (S): H 8.522 8.522 8.056 0.466 RESID 9 (A): N 126.336 126.336 128.667 -2.331 RESID 9 (A): HA 4.465 4.465 4.517 -0.052 RESID 9 (A): C 178.349 178.349 178.657 -0.308 RESID 9 (A): CA 53.067 53.067 52.635 0.432 RESID 9 (A): CB 18.914 18.914 20.092 -1.178 RESID 9 (A): H 8.415 8.415 8.197 0.218 RESID 10 (N): N 121.438 121.438 118.273 3.165 RESID 10 (N): HA 4.686 4.686 4.726 -0.040 RESID 10 (N): C 175.571 175.571 175.480 0.091 RESID 10 (N): CA 53.247 53.247 53.963 -0.716 RESID 10 (N): CB 39.125 39.125 37.046 2.079 RESID 10 (N): H 9.263 9.263 9.270 -0.007 RESID 11 (L): N 125.021 125.021 120.142 4.879 RESID 11 (L): HA 3.621 3.621 2.909 0.712 RESID 11 (L): C 178.567 178.567 177.771 0.796 RESID 11 (L): CA 58.886 58.886 57.502 1.384 RESID 11 (L): CB 42.260 42.260 41.103 1.157 RESID 11 (L): H 8.560 8.560 7.916 0.644 RESID 12 (R): N 117.977 117.977 118.457 -0.480 RESID 12 (R): HA 4.134 4.134 4.123 0.011 RESID 12 (R): C 179.350 179.350 178.453 0.897 RESID 12 (R): CA 60.347 60.347 58.136 2.211 RESID 12 (R): CB 29.691 29.691 28.551 1.140 RESID 12 (R): H 8.114 8.114 8.173 -0.059 RESID 13 (A): N 123.280 123.280 121.676 1.604 RESID 13 (A): HA 4.213 4.213 4.195 0.018 RESID 13 (A): C 180.957 180.957 179.506 1.451 RESID 13 (A): CA 54.402 54.402 54.535 -0.133 RESID 13 (A): CB 17.869 17.869 18.131 -0.262 RESID 13 (A): H 7.871 7.871 7.585 0.286 RESID 14 (A): N 122.111 122.111 120.827 1.284 RESID 14 (A): HA 3.705 3.705 3.892 -0.187 RESID 14 (A): C 178.578 178.578 178.841 -0.263 RESID 14 (A): CA 55.404 55.404 54.436 0.968 RESID 14 (A): CB 17.260 17.260 17.926 -0.666 RESID 14 (A): H 7.930 7.930 7.246 0.684 RESID 15 (H): N 118.502 118.502 117.296 1.206 RESID 15 (H): HA 3.776 3.776 4.218 -0.442 RESID 15 (H): C 176.304 176.304 176.936 -0.632 RESID 15 (H): CA 60.031 60.031 60.057 -0.027 RESID 15 (H): CB 31.370 31.370 29.654 1.716 RESID 15 (H): H 8.422 8.422 8.685 -0.263 RESID 16 (A): N 120.116 120.116 120.150 -0.034 RESID 16 (A): HA 3.854 3.854 4.321 -0.467 RESID 16 (A): C 180.644 180.644 178.820 1.824 RESID 16 (A): CA 55.471 55.471 54.028 1.444 RESID 16 (A): CB 17.802 17.802 18.782 -0.980 RESID 16 (A): H 7.980 7.980 7.579 0.401 RESID 17 (A): N 121.281 121.281 122.827 -1.546 RESID 17 (A): HA 4.176 4.176 4.084 0.092 RESID 17 (A): C 180.122 180.122 179.298 0.824 RESID 17 (A): CA 54.469 54.469 54.780 -0.311 RESID 17 (A): CB 20.140 20.140 18.444 1.696 RESID 17 (A): H 7.465 7.465 7.234 0.231 RESID 18 (L): N 120.262 120.262 118.260 2.002 RESID 18 (L): HA 3.807 3.807 4.049 -0.242 RESID 18 (L): C 178.766 178.766 179.370 -0.604 RESID 18 (L): CA 58.744 58.744 57.361 1.383 RESID 18 (L): CB 40.711 40.711 39.836 0.875 RESID 18 (L): H 8.468 8.468 8.539 -0.071 RESID 19 (L): N 119.078 119.078 121.293 -2.215 RESID 19 (L): HA 3.862 3.862 4.158 -0.296 RESID 19 (L): C 179.517 179.517 178.448 1.069 RESID 19 (L): CA 58.009 58.009 58.531 -0.522 RESID 19 (L): CB 41.445 41.445 41.054 0.391 RESID 19 (L): H 8.029 8.029 7.519 0.510 RESID 20 (E): N 121.499 121.499 119.439 2.060 RESID 20 (E): HA 4.027 4.027 4.038 -0.011 RESID 20 (E): C 180.289 180.289 179.318 0.971 RESID 20 (E): CA 59.879 59.879 59.547 0.332 RESID 20 (E): CB 29.290 29.290 29.406 -0.116 RESID 20 (E): H 7.895 7.895 8.577 -0.682 RESID 21 (N): N 119.066 119.066 117.314 1.752 RESID 21 (N): HA 4.538 4.538 4.706 -0.168 RESID 21 (N): C 177.368 177.368 177.294 0.074 RESID 21 (N): CA 55.872 55.872 55.682 0.190 RESID 21 (N): CB 40.444 40.444 39.038 1.406 RESID 21 (N): H 8.373 8.373 8.412 -0.039 RESID 22 (A): N 125.274 125.274 124.292 0.982 RESID 22 (A): HA 3.773 3.773 4.033 -0.260 RESID 22 (A): C 179.402 179.402 179.886 -0.484 RESID 22 (A): CA 55.471 55.471 55.286 0.185 RESID 22 (A): CB 18.220 18.220 18.622 -0.402 RESID 22 (A): H 8.886 8.886 8.480 0.406 RESID 23 (R): N 119.945 119.945 116.801 3.144 RESID 23 (R): HA 4.197 4.197 4.218 -0.021 RESID 23 (R): C 179.726 179.726 178.484 1.242 RESID 23 (R): CA 59.812 59.812 58.869 0.943 RESID 23 (R): CB 29.691 29.691 29.775 -0.084 RESID 23 (R): H 8.168 8.168 8.149 0.019 RESID 24 (F): N 121.222 121.222 120.450 0.772 RESID 24 (F): HA 4.367 4.367 4.375 -0.008 RESID 24 (F): C 177.410 177.410 177.967 -0.557 RESID 24 (F): CA 61.348 61.348 61.679 -0.331 RESID 24 (F): CB 37.906 37.906 39.087 -1.181 RESID 24 (F): H 7.658 7.658 7.724 -0.066 RESID 25 (M): N 120.355 120.355 119.297 1.058 RESID 25 (M): HA 4.300 4.300 4.503 -0.203 RESID 25 (M): C 179.371 179.371 178.227 1.144 RESID 25 (M): CA 55.939 55.939 57.181 -1.242 RESID 25 (M): CB 29.424 29.424 31.453 -2.029 RESID 25 (M): H 8.358 8.358 9.051 -0.693 RESID 26 (E): N 120.164 120.164 119.612 0.552 RESID 26 (E): HA 4.338 4.338 4.254 0.084 RESID 26 (E): C 179.934 179.934 179.835 0.099 RESID 26 (E): CA 60.053 60.053 59.617 0.437 RESID 26 (E): CB 29.484 29.484 29.545 -0.061 RESID 26 (E): H 8.441 8.441 8.578 -0.137 RESID 27 (Q): N 121.309 121.309 118.651 2.658 RESID 27 (Q): HA 4.132 4.132 4.216 -0.084 RESID 27 (Q): C 178.307 178.307 178.132 0.175 RESID 27 (Q): CA 58.610 58.610 57.870 0.740 RESID 27 (Q): CB 28.088 28.088 28.672 -0.585 RESID 27 (Q): H 8.001 8.001 8.271 -0.270 RESID 28 (F): N 124.569 124.569 122.195 2.374 RESID 28 (F): HA 3.814 3.814 3.947 -0.133 RESID 28 (F): C 177.717 177.717 177.491 0.226 RESID 28 (F): CA 62.192 62.192 61.659 0.533 RESID 28 (F): CB 39.343 39.343 38.955 0.388 RESID 28 (F): H 8.760 8.760 8.426 0.334 RESID 29 (Y): N 121.726 121.726 119.558 2.168 RESID 29 (Y): HA 3.795 3.795 4.052 -0.257 RESID 29 (Y): C 179.079 179.079 176.996 2.083 RESID 29 (Y): CA 60.948 60.948 61.430 -0.482 RESID 29 (Y): CB 38.707 38.707 38.398 0.309 RESID 29 (Y): H 8.956 8.956 8.345 0.611 RESID 30 (A): N 121.142 121.142 120.239 0.903 RESID 30 (A): HA 4.048 4.048 4.068 -0.020 RESID 30 (A): C 174.781 174.781 178.527 -3.746 RESID 30 (A): CA 54.870 54.870 54.250 0.620 RESID 30 (A): CB 17.869 17.869 18.299 -0.430 RESID 30 (A): H 8.063 8.063 7.678 0.385 RESID 31 (K): N 114.745 114.745 115.447 -0.702 RESID 31 (K): HA 4.188 4.188 4.193 -0.005 RESID 31 (K): C 177.744 177.744 177.215 0.529 RESID 31 (K): CA 57.408 57.408 57.480 -0.072 RESID 31 (K): CB 33.175 33.175 33.363 -0.188 RESID 31 (K): H 7.172 7.172 7.905 -0.733 RESID 32 (K): N 117.388 117.388 116.938 0.450 RESID 32 (K): HA 4.113 4.113 4.239 -0.126 RESID 32 (K): C 177.747 177.747 176.663 1.084 RESID 32 (K): CA 55.805 55.805 56.157 -0.353 RESID 32 (K): CB 33.898 33.898 34.458 -0.560 RESID 32 (K): H 8.154 8.154 7.713 0.441 RESID 33 (G): N 109.017 109.017 106.083 2.934 RESID 33 (G): C 171.798 171.798 173.385 -1.587 RESID 33 (G): CA 44.651 44.651 44.686 -0.035 RESID 33 (G): H 8.945 8.945 8.058 0.887 RESID 34 (S): N 110.165 110.165 114.546 -4.381 RESID 34 (S): HA 4.136 4.136 5.183 -1.047 RESID 34 (S): C 172.862 172.862 173.738 -0.876 RESID 34 (S): CA 56.673 56.673 58.066 -1.393 RESID 34 (S): CB 64.621 64.621 66.407 -1.786 RESID 34 (S): H 6.756 6.756 7.727 -0.971 RESID 35 (F): N 121.132 121.132 122.495 -1.363 RESID 35 (F): HA 5.114 5.114 4.814 0.300 RESID 35 (F): C 172.888 172.888 176.252 -3.364 RESID 35 (F): CA 59.260 59.260 59.995 -0.736 RESID 35 (F): CB 40.488 40.488 39.977 0.511 RESID 35 (F): H 9.403 9.403 8.828 0.575 RESID 36 (K): N 114.841 114.841 120.044 -5.203 RESID 36 (K): HA 4.384 4.384 4.321 0.063 RESID 36 (K): C 177.118 177.118 176.865 0.253 RESID 36 (K): CA 56.272 56.272 57.458 -1.186 RESID 36 (K): CB 33.097 33.097 33.334 -0.237 RESID 36 (K): H 8.536 8.536 8.119 0.417 RESID 37 (L): N 124.789 124.789 118.504 6.285 RESID 37 (L): HA 4.450 4.450 4.700 -0.250 RESID 37 (L): C 177.535 177.535 176.701 0.834 RESID 37 (L): CA 57.742 57.742 55.264 2.478 RESID 37 (L): CB 44.251 44.251 42.377 1.874 RESID 37 (L): H 8.503 8.503 8.420 0.083 RESID 38 (T): N 108.556 108.556 113.173 -4.617 RESID 38 (T): HA 4.619 4.619 4.575 0.044 RESID 38 (T): C 173.947 173.947 173.169 0.778 RESID 38 (T): CA 58.944 58.944 60.808 -1.864 RESID 38 (T): CB 71.818 71.818 71.071 0.747 RESID 38 (T): H 8.189 8.189 7.418 0.771 RESID 39 (S): N 110.757 110.757 118.996 -8.239 RESID 39 (S): HA 4.057 4.057 4.276 -0.219 RESID 39 (S): C 174.904 174.904 174.631 0.273 RESID 39 (S): CA 60.938 60.938 59.725 1.213 RESID 39 (S): CB 63.218 63.218 63.436 -0.218 RESID 39 (S): H 8.590 8.590 8.499 0.091 RESID 40 (T): N 129.807 129.807 112.726 17.081 RESID 40 (T): HA 4.453 4.453 3.805 0.648 RESID 40 (T): C 174.928 174.928 173.083 1.845 RESID 40 (T): CA 60.351 60.351 62.898 -2.547 RESID 40 (T): CB 69.910 69.910 67.477 2.433 RESID 40 (T): H 7.570 7.570 8.383 -0.813 RESID 41 (K): N 125.614 125.614 119.743 5.871 RESID 41 (K): HA 4.712 4.712 4.624 0.088 RESID 41 (K): C 174.907 174.907 174.226 0.681 RESID 41 (K): CA 55.738 55.738 54.832 0.906 RESID 41 (K): CB 37.042 37.042 35.881 1.161 RESID 41 (K): H 7.425 7.425 7.827 -0.402 RESID 42 (W): N 124.827 124.827 122.962 1.865 RESID 42 (W): HA 5.102 5.102 5.109 -0.007 RESID 42 (W): C 173.384 173.384 174.643 -1.259 RESID 42 (W): CA 54.402 54.402 52.969 1.433 RESID 42 (W): CB 29.891 29.891 29.831 0.060 RESID 42 (W): H 8.590 8.590 8.679 -0.089 RESID 43 (P): HA 4.447 4.447 4.548 -0.101 RESID 43 (P): C 174.990 174.990 176.156 -1.166 RESID 43 (P): CA 62.551 62.551 62.843 -0.292 RESID 43 (P): CB 32.095 32.095 32.460 -0.365 RESID 44 (E): N 120.080 120.080 122.158 -2.078 RESID 44 (E): HA 3.965 3.965 4.192 -0.227 RESID 44 (E): C 175.699 175.699 176.507 -0.808 RESID 44 (E): CA 56.206 56.206 56.436 -0.230 RESID 44 (E): CB 29.582 29.582 30.707 -1.125 RESID 44 (E): H 8.134 8.134 8.465 -0.331 RESID 45 (L): N 125.972 125.972 122.937 3.035 RESID 45 (L): HA 3.963 3.963 4.665 -0.703 RESID 45 (L): C 176.242 176.242 174.993 1.249 RESID 45 (L): CA 51.731 51.731 52.728 -0.998 RESID 45 (L): CB 41.312 41.312 41.569 -0.257 RESID 45 (L): H 8.363 8.363 8.132 0.231 RESID 46 (P): HA 4.174 4.174 4.274 -0.100 RESID 46 (P): C 177.702 177.702 176.266 1.436 RESID 46 (P): CA 63.820 63.820 63.147 0.673 RESID 46 (P): CB 31.561 31.561 32.000 -0.439 RESID 47 (V): N 119.474 119.474 119.200 0.274 RESID 47 (V): HA 4.235 4.235 3.877 0.358 RESID 47 (V): C 175.178 175.178 174.940 0.238 RESID 47 (V): CA 62.016 62.016 62.462 -0.446 RESID 47 (V): CB 32.148 32.148 32.343 -0.195 RESID 47 (V): H 7.836 7.836 7.944 -0.108 RESID 48 (K): N 124.385 124.385 123.455 0.930 RESID 48 (K): HA 4.309 4.309 4.643 -0.334 RESID 48 (K): C 176.534 176.534 175.599 0.935 RESID 48 (K): CA 57.141 57.141 56.171 0.970 RESID 48 (K): CB 33.832 33.832 33.456 0.376 RESID 48 (K): H 8.638 8.638 8.387 0.251 RESID 49 (E): N 118.262 118.262 117.847 0.415 RESID 49 (E): HA 5.231 5.231 4.635 0.596 RESID 49 (E): C 174.552 174.552 174.295 0.257 RESID 49 (E): CA 55.271 55.271 55.802 -0.531 RESID 49 (E): CB 33.297 33.297 31.584 1.714 RESID 49 (E): H 7.473 7.473 7.645 -0.172 RESID 50 (A): N 124.186 124.186 127.993 -3.807 RESID 50 (A): HA 4.451 4.451 4.530 -0.079 RESID 50 (A): C 177.890 177.890 176.730 1.160 RESID 50 (A): CA 53.133 53.133 53.154 -0.021 RESID 50 (A): CB 23.613 23.613 20.578 3.035 RESID 50 (A): H 8.902 8.902 8.987 -0.085 RESID 51 (G): N 109.041 109.041 104.598 4.443 RESID 51 (G): C 173.759 173.759 174.577 -0.818 RESID 51 (G): CA 47.657 47.657 45.855 1.802 RESID 51 (G): H 9.113 9.113 7.971 1.142 RESID 52 (G): N 104.272 104.272 107.153 -2.881 RESID 52 (G): C 174.156 174.156 172.959 1.197 RESID 52 (G): CA 45.520 45.520 44.718 0.802 RESID 52 (G): H 8.873 8.873 8.538 0.335 RESID 53 (F): N 120.324 120.324 119.534 0.790 RESID 53 (F): HA 5.157 5.157 5.575 -0.418 RESID 53 (F): C 175.574 175.574 174.114 1.460 RESID 53 (F): CA 56.940 56.940 54.807 2.133 RESID 53 (F): CB 41.379 41.379 43.267 -1.887 RESID 53 (F): H 8.278 8.278 7.621 0.657 RESID 54 (C): N 116.465 116.465 118.065 -1.600 RESID 54 (C): HA 5.660 5.660 5.066 0.594 RESID 54 (C): C 173.092 173.092 173.215 -0.123 RESID 54 (C): CA 54.997 54.997 56.029 -1.032 RESID 54 (C): CB 44.496 44.496 29.260 15.236 RESID 54 (C): H 9.911 9.911 9.267 0.644 RESID 55 (I): N 119.910 119.910 123.496 -3.586 RESID 55 (I): HA 5.311 5.311 5.224 0.087 RESID 55 (I): C 175.366 175.366 175.859 -0.493 RESID 55 (I): CA 60.480 60.480 60.124 0.356 RESID 55 (I): CB 40.699 40.699 41.066 -0.367 RESID 55 (I): H 7.971 7.971 8.301 -0.330 RESID 56 (R): N 122.445 122.445 120.865 1.580 RESID 56 (R): HA 4.621 4.621 4.734 -0.113 RESID 56 (R): C 174.948 174.948 174.276 0.672 RESID 56 (R): CA 53.467 53.467 53.987 -0.520 RESID 56 (R): CB 36.410 36.410 35.145 1.266 RESID 56 (R): H 8.927 8.927 8.173 0.754 RESID 57 (M): N 119.875 119.875 119.904 -0.029 RESID 57 (M): HA 4.574 4.574 4.417 0.157 RESID 57 (M): C 175.845 175.845 176.097 -0.252 RESID 57 (M): CA 55.204 55.204 55.997 -0.793 RESID 57 (M): CB 32.162 32.162 33.975 -1.813 RESID 57 (M): H 9.022 9.022 8.684 0.338 RESID 58 (S): N 114.338 114.338 117.332 -2.994 RESID 58 (S): HA 5.138 5.138 4.337 0.801 RESID 58 (S): C 175.866 175.866 175.220 0.646 RESID 58 (S): CA 56.084 56.084 59.293 -3.209 RESID 58 (S): CB 63.977 63.977 63.981 -0.004 RESID 58 (S): H 8.559 8.559 8.542 0.017 RESID 59 (G): N 116.880 116.880 108.324 8.556 RESID 59 (G): C 172.257 172.257 173.825 -1.568 RESID 59 (G): CA 43.702 43.702 45.035 -1.333 RESID 59 (G): H 8.919 8.919 8.047 0.872 RESID 60 (Q): N 121.745 121.745 118.951 2.794 RESID 60 (Q): HA 4.391 4.391 4.453 -0.062 RESID 60 (Q): C 177.222 177.222 177.209 0.013 RESID 60 (Q): CA 56.005 56.005 56.224 -0.219 RESID 60 (Q): CB 28.842 28.842 29.079 -0.237 RESID 60 (Q): H 8.575 8.575 8.405 0.170 RESID 61 (A): N 128.305 128.305 125.955 2.350 RESID 61 (A): HA 3.399 3.399 3.891 -0.492 RESID 61 (A): C 178.704 178.704 179.465 -0.761 RESID 61 (A): CA 55.289 55.289 54.578 0.712 RESID 61 (A): CB 15.932 15.932 17.780 -1.848 RESID 61 (A): H 8.576 8.576 8.113 0.463 RESID 62 (K): N 114.337 114.337 118.265 -3.928 RESID 62 (K): HA 4.176 4.176 4.236 -0.060 RESID 62 (K): C 177.327 177.327 177.407 -0.080 RESID 62 (K): CA 58.076 58.076 57.601 0.475 RESID 62 (K): CB 32.295 32.295 32.493 -0.198 RESID 62 (K): H 8.272 8.272 8.048 0.224 RESID 63 (G): N 107.059 107.059 109.343 -2.284 RESID 63 (G): C 173.759 173.759 173.435 0.324 RESID 63 (G): CA 44.785 44.785 44.277 0.508 RESID 63 (G): H 7.813 7.813 8.083 -0.270 RESID 64 (I): N 122.496 122.496 122.342 0.154 RESID 64 (I): HA 4.456 4.456 4.330 0.126 RESID 64 (I): C 176.033 176.033 176.386 -0.353 RESID 64 (I): CA 58.543 58.543 57.627 0.916 RESID 64 (I): CB 37.972 37.972 40.232 -2.260 RESID 64 (I): H 7.256 7.256 7.306 -0.050 RESID 65 (L): N 128.858 128.858 123.235 5.623 RESID 65 (L): HA 4.253 4.253 4.127 0.126 RESID 65 (L): C 178.203 178.203 175.890 2.313 RESID 65 (L): CA 55.538 55.538 56.339 -0.801 RESID 65 (L): CB 42.536 42.536 41.998 0.538 RESID 65 (L): H 8.417 8.417 8.547 -0.130 RESID 66 (E): N 119.109 119.109 123.855 -4.746 RESID 66 (E): HA 4.241 4.241 4.546 -0.305 RESID 66 (E): C 177.436 177.436 176.513 0.923 RESID 66 (E): CA 57.258 57.258 56.061 1.197 RESID 66 (E): CB 29.099 29.099 31.506 -2.407 RESID 66 (E): H 8.590 8.590 8.398 0.192 RESID 67 (G): N 108.490 108.490 112.274 -3.784 RESID 67 (G): C 173.551 173.551 173.866 -0.315 RESID 67 (G): CA 46.121 46.121 45.975 0.146 RESID 67 (G): H 9.498 9.498 8.934 0.564 RESID 68 (K): N 117.773 117.773 118.828 -1.055 RESID 68 (K): HA 4.796 4.796 4.487 0.309 RESID 68 (K): C 175.637 175.637 174.681 0.956 RESID 68 (K): CA 54.269 54.269 54.689 -0.420 RESID 68 (K): CB 35.702 35.702 34.889 0.813 RESID 68 (K): H 7.604 7.604 7.530 0.074 RESID 69 (F): N 114.518 114.518 122.532 -8.014 RESID 69 (F): HA 4.472 4.472 4.530 -0.058 RESID 69 (F): C 172.591 172.591 174.089 -1.498 RESID 69 (F): CA 59.078 59.078 56.092 2.986 RESID 69 (F): CB 40.377 40.377 39.507 0.870 RESID 69 (F): H 8.439 8.439 8.673 -0.234 RESID 70 (T): N 115.260 115.260 117.555 -2.295 RESID 70 (T): HA 4.602 4.602 4.766 -0.164 RESID 70 (T): C 172.508 172.508 172.620 -0.112 RESID 70 (T): CA 62.484 62.484 61.402 1.082 RESID 70 (T): CB 71.367 71.367 71.899 -0.532 RESID 70 (T): H 8.474 8.474 8.369 0.105 RESID 71 (L): N 128.144 128.144 123.176 4.968 RESID 71 (L): HA 4.508 4.508 4.759 -0.251 RESID 71 (L): CA 53.935 53.935 53.462 0.473 RESID 71 (L): CB 46.855 46.855 45.886 0.969 RESID 71 (L): H 9.284 9.284 8.042 1.242 RESID 72 (K): N 122.603 122.603 121.194 1.409 RESID 72 (K): HA 5.388 5.388 5.060 0.328 RESID 72 (K): C 171.972 171.972 174.544 -2.572 RESID 72 (K): CA 54.402 54.402 54.169 0.233 RESID 72 (K): CB 38.592 38.592 35.993 2.599 RESID 72 (K): H 9.123 9.123 7.907 1.216 RESID 73 (A): N 128.927 128.927 127.643 1.284 RESID 73 (A): HA 5.851 5.851 5.519 0.332 RESID 73 (A): C 175.324 175.324 175.610 -0.286 RESID 73 (A): CA 49.126 49.126 49.577 -0.451 RESID 73 (A): CB 21.476 21.476 22.555 -1.079 RESID 73 (A): H 9.178 9.178 8.890 0.288 RESID 74 (V): N 123.425 123.425 120.898 2.527 RESID 74 (V): HA 4.139 4.139 4.086 0.053 RESID 74 (V): C 173.425 173.425 174.163 -0.738 RESID 74 (V): CA 60.850 60.850 59.865 0.985 RESID 74 (V): CB 35.768 35.768 36.343 -0.575 RESID 74 (V): H 8.727 8.727 8.749 -0.022 RESID 75 (A): N 130.762 130.762 127.162 3.600 RESID 75 (A): HA 3.658 3.658 3.379 0.279 RESID 75 (A): C 177.327 177.327 178.656 -1.329 RESID 75 (A): CA 53.200 53.200 52.031 1.169 RESID 75 (A): CB 19.606 19.606 18.958 0.648 RESID 75 (A): H 9.164 9.164 7.537 1.627 RESID 76 (L): N 119.175 119.175 123.044 -3.869 RESID 76 (L): HA 3.794 3.794 4.064 -0.270 RESID 76 (L): C 178.036 178.036 177.951 0.085 RESID 76 (L): CA 58.276 58.276 57.249 1.027 RESID 76 (L): CB 41.846 41.846 42.173 -0.327 RESID 76 (L): H 8.269 8.269 8.813 -0.544 RESID 77 (D): N 115.777 115.777 115.075 0.702 RESID 77 (D): HA 4.796 4.796 4.802 -0.006 RESID 77 (D): C 176.012 176.012 176.659 -0.647 RESID 77 (D): CA 51.731 51.731 53.922 -2.191 RESID 77 (D): CB 40.176 40.176 39.865 0.311 RESID 77 (D): H 7.715 7.715 8.261 -0.546 RESID 78 (R): N 122.846 122.846 119.803 3.043 RESID 78 (R): HA 4.083 4.083 4.067 0.016 RESID 78 (R): C 177.869 177.869 176.891 0.978 RESID 78 (R): CA 57.408 57.408 58.376 -0.968 RESID 78 (R): CB 29.624 29.624 29.253 0.371 RESID 78 (R): H 8.408 8.408 7.279 1.129 RESID 79 (E): N 118.091 118.091 118.756 -0.665 RESID 79 (E): HA 4.019 4.019 4.039 -0.020 RESID 79 (E): C 177.930 177.930 177.126 0.804 RESID 79 (E): CA 58.324 58.324 58.409 -0.085 RESID 79 (E): CB 29.134 29.134 29.231 -0.097 RESID 79 (E): H 7.888 7.888 8.321 -0.433 RESID 80 (A): N 120.528 120.528 118.766 1.762 RESID 80 (A): HA 4.102 4.102 4.430 -0.328 RESID 80 (A): C 178.142 178.142 176.681 1.461 RESID 80 (A): CA 53.067 53.067 52.836 0.231 RESID 80 (A): CB 19.272 19.272 20.638 -1.366 RESID 80 (A): H 7.175 7.175 8.022 -0.847 RESID 81 (E): N 115.377 115.377 117.579 -2.202 RESID 81 (E): HA 4.762 4.762 4.884 -0.122 RESID 81 (E): C 171.047 171.047 174.950 -3.903 RESID 81 (E): CA 52.198 52.198 52.691 -0.493 RESID 81 (E): CB 30.693 30.693 29.015 1.678 RESID 81 (E): H 7.457 7.457 7.532 -0.075 RESID 82 (P): HA 4.697 4.697 4.159 0.538 RESID 82 (P): C 177.636 177.636 176.906 0.730 RESID 82 (P): CA 62.591 62.591 63.684 -1.093 RESID 82 (P): CB 32.832 32.832 31.941 0.891 RESID 83 (R): N 118.488 118.488 117.836 0.652 RESID 83 (R): HA 4.574 4.574 4.615 -0.041 RESID 83 (R): C 176.870 176.870 175.570 1.300 RESID 83 (R): CA 57.044 57.044 57.227 -0.183 RESID 83 (R): CB 31.176 31.176 30.821 0.355 RESID 83 (R): H 8.554 8.554 8.109 0.445 RESID 84 (V): N 111.376 111.376 119.909 -8.533 RESID 84 (V): HA 5.027 5.027 5.132 -0.105 RESID 84 (V): C 174.302 174.302 174.553 -0.251 RESID 84 (V): CA 58.543 58.543 59.158 -0.615 RESID 84 (V): CB 34.690 34.690 34.361 0.329 RESID 84 (V): H 8.304 8.304 8.362 -0.058 RESID 85 (L): N 122.000 122.000 122.081 -0.081 RESID 85 (L): HA 5.328 5.328 5.169 0.159 RESID 85 (L): C 175.491 175.491 174.261 1.230 RESID 85 (L): CA 52.866 52.866 53.320 -0.454 RESID 85 (L): CB 47.122 47.122 46.816 0.306 RESID 85 (L): H 8.095 8.095 8.865 -0.770 RESID 86 (R): N 119.409 119.409 121.493 -2.084 RESID 86 (R): HA 5.470 5.470 5.331 0.139 RESID 86 (R): C 174.928 174.928 173.365 1.563 RESID 86 (R): CA 54.202 54.202 54.834 -0.632 RESID 86 (R): CB 35.635 35.635 34.258 1.377 RESID 86 (R): H 8.851 8.851 8.208 0.643 RESID 87 (L): N 122.550 122.550 123.880 -1.330 RESID 87 (L): HA 5.074 5.074 5.078 -0.004 RESID 87 (L): C 174.406 174.406 174.290 0.116 RESID 87 (L): CA 55.004 55.004 53.946 1.058 RESID 87 (L): CB 48.124 48.124 46.373 1.751 RESID 87 (L): H 8.798 8.798 8.102 0.696 RESID 88 (N): N 125.347 125.347 123.635 1.712 RESID 88 (N): HA 5.423 5.423 5.512 -0.089 RESID 88 (N): C 176.576 176.576 176.827 -0.251 RESID 88 (N): CA 50.863 50.863 51.602 -0.739 RESID 88 (N): CB 40.577 40.577 40.242 0.334 RESID 88 (N): H 7.376 7.376 8.170 -0.794 RESID 89 (E): N 114.953 114.953 118.721 -3.768 RESID 89 (E): HA 3.396 3.396 4.265 -0.869 RESID 89 (E): C 176.684 176.684 177.091 -0.407 RESID 89 (E): CA 58.540 58.540 58.910 -0.370 RESID 89 (E): CB 27.870 27.870 28.732 -0.862 RESID 89 (E): H 7.586 7.586 8.360 -0.774 RESID 90 (S): N 117.110 117.110 113.780 3.330 RESID 90 (S): HA 4.442 4.442 4.383 0.059 RESID 90 (S): C 174.051 174.051 175.186 -1.135 RESID 90 (S): CA 58.895 58.895 58.146 0.749 RESID 90 (S): CB 63.886 63.886 63.583 0.303 RESID 90 (S): H 7.385 7.385 7.720 -0.335 RESID 91 (L): N 116.559 116.559 118.976 -2.417 RESID 91 (L): HA 3.697 3.697 4.045 -0.348 RESID 91 (L): C 175.825 175.825 175.728 0.097 RESID 91 (L): CA 56.042 56.042 56.039 0.002 RESID 91 (L): CB 37.705 37.705 38.982 -1.277 RESID 91 (L): H 8.704 8.704 7.688 1.016 RESID 92 (T): N 115.529 115.529 115.689 -0.160 RESID 92 (T): HA 4.254 4.254 4.406 -0.152 RESID 92 (T): C 173.425 173.425 173.079 0.346 RESID 92 (T): CA 62.617 62.617 62.992 -0.374 RESID 92 (T): CB 69.096 69.096 69.753 -0.657 RESID 92 (T): H 7.704 7.704 7.737 -0.033 RESID 93 (A): N 130.459 130.459 131.039 -0.580 RESID 93 (A): HA 5.687 5.687 5.397 0.290 RESID 93 (A): C 177.201 177.201 175.429 1.772 RESID 93 (A): CA 50.262 50.262 49.627 0.635 RESID 93 (A): CB 21.810 21.810 22.016 -0.206 RESID 93 (A): H 9.002 9.002 8.415 0.587 RESID 94 (V): N 117.872 117.872 120.700 -2.828 RESID 94 (V): HA 4.904 4.904 4.823 0.081 RESID 94 (V): C 173.613 173.613 173.719 -0.106 RESID 94 (V): CA 59.679 59.679 60.586 -0.907 RESID 94 (V): CB 36.036 36.036 36.325 -0.289 RESID 94 (V): H 8.833 8.833 8.175 0.658 RESID 95 (V): N 121.842 121.842 128.153 -6.311 RESID 95 (V): HA 5.253 5.253 4.826 0.427 RESID 95 (V): C 174.552 174.552 173.659 0.893 RESID 95 (V): CA 57.942 57.942 58.582 -0.640 RESID 95 (V): CB 34.900 34.900 33.885 1.015 RESID 95 (V): H 9.286 9.286 8.748 0.538 RESID 96 (C): N 126.839 126.839 124.230 2.609 RESID 96 (C): HA 5.423 5.423 4.932 0.491 RESID 96 (C): C 174.135 174.135 175.524 -1.389 RESID 96 (C): CA 54.269 54.269 58.018 -3.749 RESID 96 (C): CB 46.455 46.455 30.772 15.683 RESID 96 (C): H 9.452 9.452 8.999 0.453 RESID 97 (G): N 109.718 109.718 108.519 1.199 RESID 97 (G): C 172.639 172.639 172.850 -0.211 RESID 97 (G): CA 46.388 46.388 45.264 1.123 RESID 97 (G): H 8.355 8.355 8.842 -0.487 RESID 98 (K): N 114.844 114.844 120.003 -5.159 RESID 98 (K): HA 4.744 4.744 4.671 0.073 RESID 98 (K): C 174.051 174.051 174.505 -0.454 RESID 98 (K): CA 54.336 54.336 54.928 -0.592 RESID 98 (K): CB 35.528 35.528 35.368 0.160 RESID 98 (K): H 7.632 7.632 7.909 -0.277 RESID 99 (M): N 124.801 124.801 126.923 -2.122 RESID 99 (M): HA 5.017 5.017 4.729 0.288 RESID 99 (M): C 176.337 176.337 174.590 1.747 RESID 99 (M): CA 54.803 54.803 55.279 -0.476 RESID 99 (M): CB 34.646 34.646 33.728 0.917 RESID 99 (M): H 8.759 8.759 8.840 -0.081 RESID 100 (K): N 126.252 126.252 125.672 0.580 RESID 100 (K): HA 4.376 4.376 4.357 0.019 RESID 100 (K): C 177.222 177.222 177.366 -0.144 RESID 100 (K): CA 56.455 56.455 57.047 -0.592 RESID 100 (K): CB 32.429 32.429 33.139 -0.710 RESID 100 (K): H 8.602 8.602 8.078 0.524 RESID 101 (G): N 108.944 108.944 106.698 2.246 RESID 101 (G): C 173.613 173.613 174.312 -0.699 RESID 101 (G): CA 44.585 44.585 44.399 0.186 RESID 101 (G): H 8.385 8.385 7.604 0.780 RESID 102 (K): N 118.594 118.594 119.468 -0.874 RESID 102 (K): HA 4.414 4.414 4.007 0.407 RESID 102 (K): C 176.867 176.867 176.265 0.602 RESID 102 (K): CA 55.872 55.872 58.100 -2.228 RESID 102 (K): CB 33.023 33.023 31.429 1.594 RESID 102 (K): H 8.436 8.436 7.888 0.548 RESID 103 (G): N 110.581 110.581 109.006 1.575 RESID 103 (G): C 171.631 171.631 172.402 -0.771 RESID 103 (G): CA 45.920 45.920 44.469 1.451 RESID 103 (G): H 8.443 8.443 7.891 0.552 RESID 104 (S): N 113.710 113.710 115.556 -1.846 RESID 104 (S): HA 4.697 4.697 4.714 -0.017 RESID 104 (S): C 174.680 174.680 174.436 0.244 RESID 104 (S): CA 57.331 57.331 56.230 1.101 RESID 104 (S): CB 66.178 66.178 65.542 0.636 RESID 104 (S): H 8.535 8.535 7.926 0.609 RESID 105 (C): N 118.835 118.835 122.364 -3.529 RESID 105 (C): HA 4.612 4.612 4.372 0.240 RESID 105 (C): C 176.502 176.502 176.078 0.424 RESID 105 (C): CA 57.136 57.136 60.551 -3.415 RESID 105 (C): CB 40.412 40.412 27.241 13.171 RESID 105 (C): H 10.009 10.009 8.911 1.098 RESID 106 (T): N 107.957 107.957 113.898 -5.941 RESID 106 (T): HA 4.574 4.574 3.869 0.705 RESID 106 (T): C 175.178 175.178 173.344 1.834 RESID 106 (T): CA 61.014 61.014 64.179 -3.165 RESID 106 (T): CB 68.495 68.495 68.178 0.317 RESID 106 (T): H 8.030 8.030 8.510 -0.480 RESID 107 (D): N 120.763 120.763 117.627 3.136 RESID 107 (D): HA 4.320 4.320 4.690 -0.370 RESID 107 (D): C 177.264 177.264 176.294 0.970 RESID 107 (D): CA 55.004 55.004 54.788 0.216 RESID 107 (D): CB 40.844 40.844 43.784 -2.940 RESID 107 (D): H 7.531 7.531 7.788 -0.257 RESID 108 (G): N 108.602 108.602 109.389 -0.787 RESID 108 (G): C 174.698 174.698 173.753 0.945 RESID 108 (G): CA 45.653 45.653 44.996 0.657 RESID 108 (G): H 8.591 8.591 7.950 0.641 RESID 109 (E): N 120.191 120.191 120.149 0.042 RESID 109 (E): HA 4.452 4.452 4.204 0.248 RESID 109 (E): C 176.472 176.472 176.418 0.054 RESID 109 (E): CA 55.678 55.678 57.491 -1.813 RESID 109 (E): CB 30.884 30.884 30.732 0.152 RESID 109 (E): H 8.292 8.292 7.958 0.334 RESID 110 (E): N 116.857 116.857 121.449 -4.592 RESID 110 (E): HA 4.216 4.216 4.310 -0.094 RESID 110 (E): C 176.381 176.381 174.944 1.437 RESID 110 (E): CA 57.136 57.136 56.849 0.287 RESID 110 (E): CB 31.273 31.273 31.376 -0.103 RESID 110 (E): H 9.028 9.028 8.758 0.270 RESID 111 (I): N 109.164 109.164 113.460 -4.296 RESID 111 (I): HA 4.835 4.835 4.834 0.001 RESID 111 (I): C 176.868 176.868 174.459 2.409 RESID 111 (I): CA 59.142 59.142 59.475 -0.333 RESID 111 (I): CB 43.115 43.115 41.668 1.447 RESID 111 (I): H 7.022 7.022 7.174 -0.152 RESID 112 (F): N 118.509 118.509 123.570 -5.061 RESID 112 (F): HA 5.112 5.112 4.916 0.196 RESID 112 (F): C 174.171 174.171 173.631 0.540 RESID 112 (F): CA 57.791 57.791 55.600 2.191 RESID 112 (F): CB 42.859 42.859 39.742 3.116 RESID 112 (F): H 8.605 8.605 7.993 0.612 RESID 113 (R): N 119.908 119.908 124.207 -4.299 RESID 113 (R): HA 4.772 4.772 4.426 0.346 RESID 113 (R): C 176.930 176.930 175.993 0.937 RESID 113 (R): CA 55.404 55.404 53.957 1.447 RESID 113 (R): CB 33.431 33.431 31.336 2.095 RESID 113 (R): H 9.352 9.352 7.578 1.774 RESID 114 (G): N 109.477 109.477 112.509 -3.032 RESID 114 (G): C 173.738 173.738 173.837 -0.099 RESID 114 (G): CA 44.451 44.451 46.007 -1.556 RESID 114 (G): H 8.467 8.467 8.554 -0.087 RESID 115 (N): N 119.193 119.193 118.894 0.299 RESID 115 (N): HA 4.734 4.734 4.768 -0.034 RESID 115 (N): C 173.530 173.530 173.710 -0.180 RESID 115 (N): CA 52.733 52.733 53.109 -0.376 RESID 115 (N): CB 39.642 39.642 40.468 -0.826 RESID 115 (N): H 8.523 8.523 8.442 0.081 RESID 116 (D): N 120.602 120.602 118.243 2.359 RESID 116 (D): HA 5.083 5.083 5.179 -0.096 RESID 116 (D): C 174.030 174.030 175.056 -1.026 RESID 116 (D): CA 54.269 54.269 52.055 2.214 RESID 116 (D): CB 43.983 43.983 42.038 1.946 RESID 116 (D): H 8.098 8.098 7.773 0.325 RESID 117 (A): N 123.146 123.146 120.180 2.966 RESID 117 (A): HA 4.716 4.716 4.516 0.200 RESID 117 (A): C 175.345 175.345 175.880 -0.535 RESID 117 (A): CA 50.462 50.462 50.934 -0.471 RESID 117 (A): CB 23.145 23.145 21.519 1.626 RESID 117 (A): H 8.979 8.979 8.187 0.792 RESID 118 (E): N 115.917 115.917 115.873 0.044 RESID 118 (E): HA 3.895 3.895 3.998 -0.103 RESID 118 (E): C 177.181 177.181 174.761 2.420 RESID 118 (E): CA 56.358 56.358 57.369 -1.011 RESID 118 (E): CB 26.752 26.752 27.430 -0.678 RESID 118 (E): H 8.829 8.829 8.687 0.142 RESID 119 (C): N 119.476 119.476 117.070 2.406 RESID 119 (C): HA 5.470 5.470 5.376 0.094 RESID 119 (C): C 174.738 174.738 174.591 0.147 RESID 119 (C): CA 56.164 56.164 57.218 -1.054 RESID 119 (C): CB 44.458 44.458 31.430 13.028 RESID 119 (C): H 8.671 8.671 8.129 0.542 RESID 120 (R): N 123.444 123.444 121.714 1.730 RESID 120 (R): HA 4.925 4.925 5.011 -0.086 RESID 120 (R): C 172.028 172.028 173.179 -1.151 RESID 120 (R): CA 53.668 53.668 53.072 0.596 RESID 120 (R): CB 31.561 31.561 30.677 0.884 RESID 120 (R): H 9.238 9.238 9.173 0.065 RESID 121 (P): HA 4.546 4.546 4.707 -0.161 RESID 121 (P): C 176.138 176.138 175.458 0.680 RESID 121 (P): CA 64.020 64.020 63.130 0.890 RESID 121 (P): CB 32.162 32.162 31.977 0.184 RESID 122 (F): N 124.392 124.392 125.647 -1.255 RESID 122 (F): HA 4.706 4.706 4.766 -0.060 RESID 122 (F): C 175.032 175.032 174.352 0.680 RESID 122 (F): CA 57.408 57.408 56.174 1.234 RESID 122 (F): CB 40.377 40.377 42.616 -2.239 RESID 122 (F): H 8.335 8.335 8.779 -0.444 RESID 123 (T): N 118.912 118.912 114.177 4.735 RESID 123 (T): HA 4.140 4.140 4.561 -0.421 RESID 123 (T): C 173.071 173.071 173.888 -0.817 RESID 123 (T): CA 60.948 60.948 60.148 0.800 RESID 123 (T): CB 69.430 69.430 69.645 -0.215 RESID 123 (T): H 8.146 8.146 7.878 0.268 N HA C CA CB H RESID 8 (S): 1.524 0.037 0.087 0.300 0.994 0.466 RESID 9 (A): -2.331 -0.052 -0.308 0.432 -1.178 0.218 RESID 10 (N): 3.165 -0.040 0.091 -0.716 2.079 -0.007 RESID 11 (L): 4.879 0.712 0.796 1.384 1.157 0.644 RESID 12 (R): -0.480 0.011 0.897 2.211 1.140 -0.059 RESID 13 (A): 1.604 0.018 1.451 -0.133 -0.262 0.286 RESID 14 (A): 1.284 -0.187 -0.263 0.968 -0.666 0.684 RESID 15 (H): 1.206 -0.442 -0.632 -0.027 1.716 -0.263 RESID 16 (A): -0.034 -0.467 1.824 1.444 -0.980 0.401 RESID 17 (A): -1.546 0.092 0.824 -0.311 1.696 0.231 RESID 18 (L): 2.002 -0.242 -0.604 1.383 0.875 -0.071 RESID 19 (L): -2.215 -0.296 1.069 -0.522 0.391 0.510 RESID 20 (E): 2.060 -0.011 0.971 0.332 -0.116 -0.682 RESID 21 (N): 1.752 -0.168 0.074 0.190 1.406 -0.039 RESID 22 (A): 0.982 -0.260 -0.484 0.185 -0.402 0.406 RESID 23 (R): 3.144 -0.021 1.242 0.943 -0.084 0.019 RESID 24 (F): 0.772 -0.008 -0.557 -0.331 -1.181 -0.066 RESID 25 (M): 1.058 -0.203 1.144 -1.242 -2.029 -0.693 RESID 26 (E): 0.552 0.084 0.099 0.437 -0.061 -0.137 RESID 27 (Q): 2.658 -0.084 0.175 0.740 -0.585 -0.270 RESID 28 (F): 2.374 -0.133 0.226 0.533 0.388 0.334 RESID 29 (Y): 2.168 -0.257 2.083 -0.482 0.309 0.611 RESID 30 (A): 0.903 -0.020 -3.746 0.620 -0.430 0.385 RESID 31 (K): -0.702 -0.005 0.529 -0.072 -0.188 -0.733 RESID 32 (K): 0.450 -0.126 1.084 -0.353 -0.560 0.441 RESID 33 (G): 2.934 ----- -1.587 -0.035 ----- 0.887 RESID 34 (S): -4.381 -1.047 -0.876 -1.393 -1.786 -0.971 RESID 35 (F): -1.363 0.300 -3.364 -0.736 0.511 0.575 RESID 36 (K): -5.203 0.063 0.253 -1.186 -0.237 0.417 RESID 37 (L): 6.285 -0.250 0.834 2.478 1.874 0.083 RESID 38 (T): -4.617 0.044 0.778 -1.864 0.747 0.771 RESID 39 (S): -8.239 -0.219 0.273 1.213 -0.218 0.091 RESID 40 (T): 17.081 0.648 1.845 -2.547 2.433 -0.813 RESID 41 (K): 5.871 0.088 0.681 0.906 1.161 -0.402 RESID 42 (W): 1.865 -0.007 -1.259 1.433 0.060 -0.089 RESID 43 (P): ----- -0.101 -1.166 -0.292 -0.365 ----- RESID 44 (E): -2.078 -0.227 -0.808 -0.230 -1.125 -0.331 RESID 45 (L): 3.035 -0.703 1.249 -0.998 -0.257 0.231 RESID 46 (P): ----- -0.100 1.436 0.673 -0.439 ----- RESID 47 (V): 0.274 0.358 0.238 -0.446 -0.195 -0.108 RESID 48 (K): 0.930 -0.334 0.935 0.970 0.376 0.251 RESID 49 (E): 0.415 0.596 0.257 -0.531 1.714 -0.172 RESID 50 (A): -3.807 -0.079 1.160 -0.021 3.035 -0.085 RESID 51 (G): 4.443 ----- -0.818 1.802 ----- 1.142 RESID 52 (G): -2.881 ----- 1.197 0.802 ----- 0.335 RESID 53 (F): 0.790 -0.418 1.460 2.133 -1.887 0.657 RESID 54 (C): -1.600 0.594 -0.123 -1.032 15.236 0.644 RESID 55 (I): -3.586 0.087 -0.493 0.356 -0.367 -0.330 RESID 56 (R): 1.580 -0.113 0.672 -0.520 1.266 0.754 RESID 57 (M): -0.029 0.157 -0.252 -0.793 -1.813 0.338 RESID 58 (S): -2.994 0.801 0.646 -3.209 -0.004 0.017 RESID 59 (G): 8.556 ----- -1.568 -1.333 ----- 0.872 RESID 60 (Q): 2.794 -0.062 0.013 -0.219 -0.237 0.170 RESID 61 (A): 2.350 -0.492 -0.761 0.712 -1.848 0.463 RESID 62 (K): -3.928 -0.060 -0.080 0.475 -0.198 0.224 RESID 63 (G): -2.284 ----- 0.324 0.508 ----- -0.270 RESID 64 (I): 0.154 0.126 -0.353 0.916 -2.260 -0.050 RESID 65 (L): 5.623 0.126 2.313 -0.801 0.538 -0.130 RESID 66 (E): -4.746 -0.305 0.923 1.197 -2.407 0.192 RESID 67 (G): -3.784 ----- -0.315 0.146 ----- 0.564 RESID 68 (K): -1.055 0.309 0.956 -0.420 0.813 0.074 RESID 69 (F): -8.014 -0.058 -1.498 2.986 0.870 -0.234 RESID 70 (T): -2.295 -0.164 -0.112 1.082 -0.532 0.105 RESID 71 (L): 4.968 -0.251 ----- 0.473 0.969 1.242 RESID 72 (K): 1.409 0.328 -2.572 0.233 2.599 1.216 RESID 73 (A): 1.284 0.332 -0.286 -0.451 -1.079 0.288 RESID 74 (V): 2.527 0.053 -0.738 0.985 -0.575 -0.022 RESID 75 (A): 3.600 0.279 -1.329 1.169 0.648 1.627 RESID 76 (L): -3.869 -0.270 0.085 1.027 -0.327 -0.544 RESID 77 (D): 0.702 -0.006 -0.647 -2.191 0.311 -0.546 RESID 78 (R): 3.043 0.016 0.978 -0.968 0.371 1.129 RESID 79 (E): -0.665 -0.020 0.804 -0.085 -0.097 -0.433 RESID 80 (A): 1.762 -0.328 1.461 0.231 -1.366 -0.847 RESID 81 (E): -2.202 -0.122 -3.903 -0.493 1.678 -0.075 RESID 82 (P): ----- 0.538 0.730 -1.093 0.891 ----- RESID 83 (R): 0.652 -0.041 1.300 -0.183 0.355 0.445 RESID 84 (V): -8.533 -0.105 -0.251 -0.615 0.329 -0.058 RESID 85 (L): -0.081 0.159 1.230 -0.454 0.306 -0.770 RESID 86 (R): -2.084 0.139 1.563 -0.632 1.377 0.643 RESID 87 (L): -1.330 -0.004 0.116 1.058 1.751 0.696 RESID 88 (N): 1.712 -0.089 -0.251 -0.739 0.334 -0.794 RESID 89 (E): -3.768 -0.869 -0.407 -0.370 -0.862 -0.774 RESID 90 (S): 3.330 0.059 -1.135 0.749 0.303 -0.335 RESID 91 (L): -2.417 -0.348 0.097 0.002 -1.277 1.016 RESID 92 (T): -0.160 -0.152 0.346 -0.374 -0.657 -0.033 RESID 93 (A): -0.580 0.290 1.772 0.635 -0.206 0.587 RESID 94 (V): -2.828 0.081 -0.106 -0.907 -0.289 0.658 RESID 95 (V): -6.311 0.427 0.893 -0.640 1.015 0.538 RESID 96 (C): 2.609 0.491 -1.389 -3.749 15.683 0.453 RESID 97 (G): 1.199 ----- -0.211 1.123 ----- -0.487 RESID 98 (K): -5.159 0.073 -0.454 -0.592 0.160 -0.277 RESID 99 (M): -2.122 0.288 1.747 -0.476 0.917 -0.081 RESID 100 (K): 0.580 0.019 -0.144 -0.592 -0.710 0.524 RESID 101 (G): 2.246 ----- -0.699 0.186 ----- 0.780 RESID 102 (K): -0.874 0.407 0.602 -2.228 1.594 0.548 RESID 103 (G): 1.575 ----- -0.771 1.451 ----- 0.552 RESID 104 (S): -1.846 -0.017 0.244 1.101 0.636 0.609 RESID 105 (C): -3.529 0.240 0.424 -3.415 13.171 1.098 RESID 106 (T): -5.941 0.705 1.834 -3.165 0.317 -0.480 RESID 107 (D): 3.136 -0.370 0.970 0.216 -2.940 -0.257 RESID 108 (G): -0.787 ----- 0.945 0.657 ----- 0.641 RESID 109 (E): 0.042 0.248 0.054 -1.813 0.152 0.334 RESID 110 (E): -4.592 -0.094 1.437 0.287 -0.103 0.270 RESID 111 (I): -4.296 0.001 2.409 -0.333 1.447 -0.152 RESID 112 (F): -5.061 0.196 0.540 2.191 3.116 0.612 RESID 113 (R): -4.299 0.346 0.937 1.447 2.095 1.774 RESID 114 (G): -3.032 ----- -0.099 -1.556 ----- -0.087 RESID 115 (N): 0.299 -0.034 -0.180 -0.376 -0.826 0.081 RESID 116 (D): 2.359 -0.096 -1.026 2.214 1.946 0.325 RESID 117 (A): 2.966 0.200 -0.535 -0.471 1.626 0.792 RESID 118 (E): 0.044 -0.103 2.420 -1.011 -0.678 0.142 RESID 119 (C): 2.406 0.094 0.147 -1.054 13.028 0.542 RESID 120 (R): 1.730 -0.086 -1.151 0.596 0.884 0.065 RESID 121 (P): ----- -0.161 0.680 0.890 0.184 ----- RESID 122 (F): -1.255 -0.060 0.680 1.234 -2.239 -0.444 RESID 123 (T): 4.735 -0.421 -0.817 0.800 -0.215 0.268 DATA CS_STAT_INFO N RMS: 3.567 ppm Count: 113 Average Difference: -0.001 +/- 3.583 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 128 Average Difference: -0.014 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.159 ppm Count: 116 Average Difference: -0.182 +/- 1.150 ppm DATA CS_STAT_INFO CA RMS: 1.202 ppm Count: 117 Average Difference: -0.009 +/- 1.207 ppm DATA CS_STAT_INFO CB RMS: 3.025 ppm Count: 106 Average Difference: -0.686 +/- 2.960 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 113 Average Difference: -0.192 +/- 0.533 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 7 (R): N 122.494 122.494 121.577 0.917 RESID 7 (R): HA 4.350 4.350 4.454 -0.104 RESID 7 (R): C 177.037 177.037 175.853 1.184 RESID 7 (R): CA 56.724 56.724 55.482 1.242 RESID 7 (R): CB 30.881 30.881 31.358 -0.477 RESID 7 (R): H 8.649 8.649 8.077 0.572 RESID 8 (S): N 117.535 117.535 116.382 1.153 RESID 8 (S): HA 4.384 4.384 4.254 0.130 RESID 8 (S): C 174.613 174.613 174.020 0.593 RESID 8 (S): CA 59.412 59.412 59.700 -0.288 RESID 8 (S): CB 63.686 63.686 62.579 1.107 RESID 8 (S): H 8.522 8.522 7.948 0.574 RESID 9 (A): N 126.336 126.336 127.366 -1.030 RESID 9 (A): HA 4.465 4.465 4.452 0.013 RESID 9 (A): C 178.349 178.349 178.639 -0.290 RESID 9 (A): CA 53.067 53.067 52.400 0.667 RESID 9 (A): CB 18.914 18.914 20.036 -1.122 RESID 9 (A): H 8.415 8.415 7.641 0.774 RESID 10 (N): N 121.438 121.438 118.264 3.174 RESID 10 (N): HA 4.686 4.686 4.742 -0.056 RESID 10 (N): C 175.571 175.571 175.346 0.225 RESID 10 (N): CA 53.247 53.247 53.426 -0.179 RESID 10 (N): CB 39.125 39.125 36.435 2.690 RESID 10 (N): H 9.263 9.263 9.246 0.017 RESID 11 (L): N 125.021 125.021 120.264 4.757 RESID 11 (L): HA 3.621 3.621 2.864 0.757 RESID 11 (L): C 178.567 178.567 177.829 0.738 RESID 11 (L): CA 58.886 58.886 57.352 1.534 RESID 11 (L): CB 42.260 42.260 41.121 1.139 RESID 11 (L): H 8.560 8.560 7.825 0.735 RESID 12 (R): N 117.977 117.977 118.604 -0.627 RESID 12 (R): HA 4.134 4.134 4.106 0.028 RESID 12 (R): C 179.350 179.350 178.463 0.887 RESID 12 (R): CA 60.347 60.347 58.158 2.189 RESID 12 (R): CB 29.691 29.691 28.503 1.188 RESID 12 (R): H 8.114 8.114 8.093 0.021 RESID 13 (A): N 123.280 123.280 121.775 1.505 RESID 13 (A): HA 4.213 4.213 4.167 0.046 RESID 13 (A): C 180.957 180.957 179.585 1.372 RESID 13 (A): CA 54.402 54.402 54.602 -0.200 RESID 13 (A): CB 17.869 17.869 18.064 -0.195 RESID 13 (A): H 7.871 7.871 7.605 0.266 RESID 14 (A): N 122.111 122.111 120.633 1.478 RESID 14 (A): HA 3.705 3.705 3.901 -0.196 RESID 14 (A): C 178.578 178.578 178.857 -0.279 RESID 14 (A): CA 55.404 55.404 54.429 0.975 RESID 14 (A): CB 17.260 17.260 17.963 -0.703 RESID 14 (A): H 7.930 7.930 7.268 0.662 RESID 15 (H): N 118.502 118.502 117.699 0.803 RESID 15 (H): HA 3.776 3.776 4.214 -0.438 RESID 15 (H): C 176.304 176.304 176.991 -0.687 RESID 15 (H): CA 60.031 60.031 60.006 0.025 RESID 15 (H): CB 31.370 31.370 29.669 1.701 RESID 15 (H): H 8.422 8.422 8.686 -0.264 RESID 16 (A): N 120.116 120.116 119.967 0.149 RESID 16 (A): HA 3.854 3.854 4.326 -0.472 RESID 16 (A): C 180.644 180.644 178.800 1.844 RESID 16 (A): CA 55.471 55.471 53.951 1.520 RESID 16 (A): CB 17.802 17.802 18.715 -0.913 RESID 16 (A): H 7.980 7.980 7.577 0.403 RESID 17 (A): N 121.281 121.281 122.885 -1.604 RESID 17 (A): HA 4.176 4.176 4.094 0.082 RESID 17 (A): C 180.122 180.122 179.265 0.857 RESID 17 (A): CA 54.469 54.469 54.775 -0.306 RESID 17 (A): CB 20.140 20.140 18.462 1.678 RESID 17 (A): H 7.465 7.465 7.256 0.209 RESID 18 (L): N 120.262 120.262 118.317 1.945 RESID 18 (L): HA 3.807 3.807 4.055 -0.248 RESID 18 (L): C 178.766 178.766 179.365 -0.599 RESID 18 (L): CA 58.744 58.744 57.368 1.376 RESID 18 (L): CB 40.711 40.711 39.844 0.866 RESID 18 (L): H 8.468 8.468 8.474 -0.006 RESID 19 (L): N 119.078 119.078 121.295 -2.217 RESID 19 (L): HA 3.862 3.862 4.162 -0.300 RESID 19 (L): C 179.517 179.517 178.419 1.098 RESID 19 (L): CA 58.009 58.009 58.537 -0.528 RESID 19 (L): CB 41.445 41.445 41.062 0.383 RESID 19 (L): H 8.029 8.029 7.587 0.442 RESID 20 (E): N 121.499 121.499 119.521 1.978 RESID 20 (E): HA 4.027 4.027 4.010 0.017 RESID 20 (E): C 180.289 180.289 179.250 1.039 RESID 20 (E): CA 59.879 59.879 59.532 0.347 RESID 20 (E): CB 29.290 29.290 29.438 -0.148 RESID 20 (E): H 7.895 7.895 8.574 -0.679 RESID 21 (N): N 119.066 119.066 117.692 1.374 RESID 21 (N): HA 4.538 4.538 4.727 -0.189 RESID 21 (N): C 177.368 177.368 177.383 -0.015 RESID 21 (N): CA 55.872 55.872 55.785 0.087 RESID 21 (N): CB 40.444 40.444 38.726 1.718 RESID 21 (N): H 8.373 8.373 8.377 -0.004 RESID 22 (A): N 125.274 125.274 123.940 1.334 RESID 22 (A): HA 3.773 3.773 3.995 -0.222 RESID 22 (A): C 179.402 179.402 179.880 -0.478 RESID 22 (A): CA 55.471 55.471 55.243 0.228 RESID 22 (A): CB 18.220 18.220 18.565 -0.345 RESID 22 (A): H 8.886 8.886 8.393 0.493 RESID 23 (R): N 119.945 119.945 116.699 3.246 RESID 23 (R): HA 4.197 4.197 4.198 -0.001 RESID 23 (R): C 179.726 179.726 178.478 1.248 RESID 23 (R): CA 59.812 59.812 58.857 0.955 RESID 23 (R): CB 29.691 29.691 29.744 -0.053 RESID 23 (R): H 8.168 8.168 8.236 -0.068 RESID 24 (F): N 121.222 121.222 120.568 0.654 RESID 24 (F): HA 4.367 4.367 4.398 -0.031 RESID 24 (F): C 177.410 177.410 177.890 -0.480 RESID 24 (F): CA 61.348 61.348 61.662 -0.314 RESID 24 (F): CB 37.906 37.906 39.108 -1.202 RESID 24 (F): H 7.658 7.658 7.682 -0.024 RESID 25 (M): N 120.355 120.355 118.777 1.578 RESID 25 (M): HA 4.300 4.300 4.608 -0.308 RESID 25 (M): C 179.371 179.371 178.524 0.847 RESID 25 (M): CA 55.939 55.939 56.949 -1.010 RESID 25 (M): CB 29.424 29.424 31.186 -1.762 RESID 25 (M): H 8.358 8.358 9.048 -0.690 RESID 26 (E): N 120.164 120.164 119.846 0.318 RESID 26 (E): HA 4.338 4.338 4.309 0.029 RESID 26 (E): C 179.934 179.934 179.848 0.086 RESID 26 (E): CA 60.053 60.053 59.582 0.471 RESID 26 (E): CB 29.484 29.484 29.558 -0.074 RESID 26 (E): H 8.441 8.441 8.570 -0.129 RESID 27 (Q): N 121.309 121.309 118.877 2.432 RESID 27 (Q): HA 4.132 4.132 4.230 -0.098 RESID 27 (Q): C 178.307 178.307 178.166 0.141 RESID 27 (Q): CA 58.610 58.610 58.037 0.573 RESID 27 (Q): CB 28.088 28.088 28.761 -0.673 RESID 27 (Q): H 8.001 8.001 8.303 -0.302 RESID 28 (F): N 124.569 124.569 121.968 2.601 RESID 28 (F): HA 3.814 3.814 3.987 -0.173 RESID 28 (F): C 177.717 177.717 177.534 0.183 RESID 28 (F): CA 62.192 62.192 61.690 0.502 RESID 28 (F): CB 39.343 39.343 38.979 0.364 RESID 28 (F): H 8.760 8.760 8.398 0.362 RESID 29 (Y): N 121.726 121.726 119.662 2.064 RESID 29 (Y): HA 3.795 3.795 4.150 -0.355 RESID 29 (Y): C 179.079 179.079 176.885 2.194 RESID 29 (Y): CA 60.948 60.948 61.089 -0.141 RESID 29 (Y): CB 38.707 38.707 38.607 0.100 RESID 29 (Y): H 8.956 8.956 8.245 0.711 RESID 30 (A): N 121.142 121.142 119.930 1.212 RESID 30 (A): HA 4.048 4.048 4.058 -0.010 RESID 30 (A): C 174.781 174.781 178.547 -3.766 RESID 30 (A): CA 54.870 54.870 54.160 0.710 RESID 30 (A): CB 17.869 17.869 18.271 -0.402 RESID 30 (A): H 8.063 8.063 7.687 0.376 RESID 31 (K): N 114.745 114.745 115.593 -0.848 RESID 31 (K): HA 4.188 4.188 4.202 -0.014 RESID 31 (K): C 177.744 177.744 177.214 0.530 RESID 31 (K): CA 57.408 57.408 57.461 -0.053 RESID 31 (K): CB 33.175 33.175 33.367 -0.192 RESID 31 (K): H 7.172 7.172 7.923 -0.751 RESID 32 (K): N 117.388 117.388 117.328 0.060 RESID 32 (K): HA 4.113 4.113 4.233 -0.120 RESID 32 (K): C 177.747 177.747 176.700 1.047 RESID 32 (K): CA 55.805 55.805 56.187 -0.382 RESID 32 (K): CB 33.898 33.898 34.369 -0.471 RESID 32 (K): H 8.154 8.154 7.729 0.425 RESID 33 (G): N 109.017 109.017 105.851 3.166 RESID 33 (G): C 171.798 171.798 173.109 -1.311 RESID 33 (G): CA 44.651 44.651 44.776 -0.125 RESID 33 (G): H 8.945 8.945 8.374 0.571 RESID 34 (S): N 110.165 110.165 113.999 -3.834 RESID 34 (S): HA 4.136 4.136 5.061 -0.925 RESID 34 (S): C 172.862 172.862 173.306 -0.444 RESID 34 (S): CA 56.673 56.673 57.553 -0.880 RESID 34 (S): CB 64.621 64.621 65.040 -0.419 RESID 34 (S): H 6.756 6.756 7.513 -0.757 RESID 35 (F): N 121.132 121.132 120.673 0.459 RESID 35 (F): HA 5.114 5.114 4.858 0.256 RESID 35 (F): C 172.888 172.888 176.011 -3.123 RESID 35 (F): CA 59.260 59.260 58.829 0.431 RESID 35 (F): CB 40.488 40.488 40.369 0.119 RESID 35 (F): H 9.403 9.403 8.804 0.599 RESID 36 (K): N 114.841 114.841 120.816 -5.975 RESID 36 (K): HA 4.384 4.384 4.451 -0.067 RESID 36 (K): C 177.118 177.118 176.444 0.674 RESID 36 (K): CA 56.272 56.272 56.877 -0.605 RESID 36 (K): CB 33.097 33.097 33.644 -0.547 RESID 36 (K): H 8.536 8.536 8.161 0.375 RESID 37 (L): N 124.789 124.789 118.421 6.368 RESID 37 (L): HA 4.450 4.450 4.703 -0.253 RESID 37 (L): C 177.535 177.535 176.578 0.957 RESID 37 (L): CA 57.742 57.742 55.125 2.617 RESID 37 (L): CB 44.251 44.251 42.534 1.717 RESID 37 (L): H 8.503 8.503 8.235 0.268 RESID 38 (T): N 108.556 108.556 112.903 -4.347 RESID 38 (T): HA 4.619 4.619 4.547 0.072 RESID 38 (T): C 173.947 173.947 173.472 0.475 RESID 38 (T): CA 58.944 58.944 60.702 -1.758 RESID 38 (T): CB 71.818 71.818 70.874 0.944 RESID 38 (T): H 8.189 8.189 7.547 0.642 RESID 39 (S): N 110.757 110.757 117.739 -6.982 RESID 39 (S): HA 4.057 4.057 4.442 -0.385 RESID 39 (S): C 174.904 174.904 174.777 0.127 RESID 39 (S): CA 60.938 60.938 59.382 1.556 RESID 39 (S): CB 63.218 63.218 62.929 0.289 RESID 39 (S): H 8.590 8.590 8.419 0.171 RESID 40 (T): N 129.807 129.807 111.384 18.423 RESID 40 (T): HA 4.453 4.453 3.728 0.725 RESID 40 (T): C 174.928 174.928 173.298 1.630 RESID 40 (T): CA 60.351 60.351 62.527 -2.176 RESID 40 (T): CB 69.910 69.910 68.042 1.868 RESID 40 (T): H 7.570 7.570 8.296 -0.726 RESID 41 (K): N 125.614 125.614 120.271 5.343 RESID 41 (K): HA 4.712 4.712 4.633 0.079 RESID 41 (K): C 174.907 174.907 174.417 0.490 RESID 41 (K): CA 55.738 55.738 54.598 1.140 RESID 41 (K): CB 37.042 37.042 35.848 1.194 RESID 41 (K): H 7.425 7.425 7.812 -0.387 RESID 42 (W): N 124.827 124.827 123.462 1.365 RESID 42 (W): HA 5.102 5.102 5.088 0.014 RESID 42 (W): C 173.384 173.384 174.682 -1.298 RESID 42 (W): CA 54.402 54.402 52.963 1.439 RESID 42 (W): CB 29.891 29.891 30.308 -0.417 RESID 42 (W): H 8.590 8.590 8.684 -0.094 RESID 43 (P): HA 4.447 4.447 4.518 -0.071 RESID 43 (P): C 174.990 174.990 176.102 -1.112 RESID 43 (P): CA 62.551 62.551 62.682 -0.131 RESID 43 (P): CB 32.095 32.095 32.460 -0.365 RESID 44 (E): N 120.080 120.080 122.158 -2.078 RESID 44 (E): HA 3.965 3.965 4.159 -0.194 RESID 44 (E): C 175.699 175.699 176.493 -0.794 RESID 44 (E): CA 56.206 56.206 56.364 -0.158 RESID 44 (E): CB 29.582 29.582 30.698 -1.117 RESID 44 (E): H 8.134 8.134 8.472 -0.338 RESID 45 (L): N 125.972 125.972 123.131 2.841 RESID 45 (L): HA 3.963 3.963 4.696 -0.733 RESID 45 (L): C 176.242 176.242 175.408 0.834 RESID 45 (L): CA 51.731 51.731 52.736 -1.005 RESID 45 (L): CB 41.312 41.312 41.678 -0.366 RESID 45 (L): H 8.363 8.363 8.140 0.223 RESID 46 (P): HA 4.174 4.174 4.177 -0.003 RESID 46 (P): C 177.702 177.702 176.066 1.636 RESID 46 (P): CA 63.820 63.820 63.355 0.465 RESID 46 (P): CB 31.561 31.561 32.136 -0.575 RESID 47 (V): N 119.474 119.474 118.953 0.521 RESID 47 (V): HA 4.235 4.235 3.927 0.308 RESID 47 (V): C 175.178 175.178 175.003 0.175 RESID 47 (V): CA 62.016 62.016 62.430 -0.414 RESID 47 (V): CB 32.148 32.148 32.558 -0.410 RESID 47 (V): H 7.836 7.836 8.009 -0.173 RESID 48 (K): N 124.385 124.385 123.396 0.989 RESID 48 (K): HA 4.309 4.309 4.628 -0.319 RESID 48 (K): C 176.534 176.534 175.593 0.941 RESID 48 (K): CA 57.141 57.141 56.226 0.915 RESID 48 (K): CB 33.832 33.832 33.530 0.302 RESID 48 (K): H 8.638 8.638 8.411 0.227 RESID 49 (E): N 118.262 118.262 117.604 0.658 RESID 49 (E): HA 5.231 5.231 4.594 0.637 RESID 49 (E): C 174.552 174.552 174.385 0.167 RESID 49 (E): CA 55.271 55.271 55.820 -0.549 RESID 49 (E): CB 33.297 33.297 31.631 1.666 RESID 49 (E): H 7.473 7.473 7.664 -0.191 RESID 50 (A): N 124.186 124.186 128.545 -4.359 RESID 50 (A): HA 4.451 4.451 4.549 -0.098 RESID 50 (A): C 177.890 177.890 176.596 1.294 RESID 50 (A): CA 53.133 53.133 53.232 -0.099 RESID 50 (A): CB 23.613 23.613 20.193 3.420 RESID 50 (A): H 8.902 8.902 8.916 -0.014 RESID 51 (G): N 109.041 109.041 104.991 4.050 RESID 51 (G): C 173.759 173.759 174.577 -0.818 RESID 51 (G): CA 47.657 47.657 45.838 1.819 RESID 51 (G): H 9.113 9.113 8.210 0.903 RESID 52 (G): N 104.272 104.272 107.489 -3.217 RESID 52 (G): C 174.156 174.156 172.961 1.195 RESID 52 (G): CA 45.520 45.520 44.661 0.859 RESID 52 (G): H 8.873 8.873 8.585 0.288 RESID 53 (F): N 120.324 120.324 119.606 0.718 RESID 53 (F): HA 5.157 5.157 5.533 -0.376 RESID 53 (F): C 175.574 175.574 174.184 1.390 RESID 53 (F): CA 56.940 56.940 54.817 2.123 RESID 53 (F): CB 41.379 41.379 43.277 -1.898 RESID 53 (F): H 8.278 8.278 7.650 0.628 RESID 54 (C): N 116.465 116.465 117.815 -1.350 RESID 54 (C): HA 5.660 5.660 5.044 0.616 RESID 54 (C): C 173.092 173.092 173.353 -0.261 RESID 54 (C): CA 54.997 54.997 56.040 -1.043 RESID 54 (C): CB 44.496 44.496 29.126 15.370 RESID 54 (C): H 9.911 9.911 9.286 0.625 RESID 55 (I): N 119.910 119.910 123.127 -3.217 RESID 55 (I): HA 5.311 5.311 5.205 0.106 RESID 55 (I): C 175.366 175.366 175.924 -0.558 RESID 55 (I): CA 60.480 60.480 60.170 0.309 RESID 55 (I): CB 40.699 40.699 41.034 -0.335 RESID 55 (I): H 7.971 7.971 8.454 -0.483 RESID 56 (R): N 122.445 122.445 121.043 1.402 RESID 56 (R): HA 4.621 4.621 4.734 -0.113 RESID 56 (R): C 174.948 174.948 174.328 0.620 RESID 56 (R): CA 53.467 53.467 53.951 -0.484 RESID 56 (R): CB 36.410 36.410 35.129 1.282 RESID 56 (R): H 8.927 8.927 8.211 0.716 RESID 57 (M): N 119.875 119.875 120.240 -0.365 RESID 57 (M): HA 4.574 4.574 4.397 0.177 RESID 57 (M): C 175.845 175.845 176.059 -0.214 RESID 57 (M): CA 55.204 55.204 56.229 -1.025 RESID 57 (M): CB 32.162 32.162 33.928 -1.766 RESID 57 (M): H 9.022 9.022 8.725 0.297 RESID 58 (S): N 114.338 114.338 117.595 -3.257 RESID 58 (S): HA 5.138 5.138 4.389 0.749 RESID 58 (S): C 175.866 175.866 175.265 0.601 RESID 58 (S): CA 56.084 56.084 59.574 -3.490 RESID 58 (S): CB 63.977 63.977 63.972 0.005 RESID 58 (S): H 8.559 8.559 8.485 0.074 RESID 59 (G): N 116.880 116.880 108.200 8.680 RESID 59 (G): C 172.257 172.257 173.807 -1.550 RESID 59 (G): CA 43.702 43.702 45.139 -1.437 RESID 59 (G): H 8.919 8.919 8.008 0.911 RESID 60 (Q): N 121.745 121.745 118.754 2.991 RESID 60 (Q): HA 4.391 4.391 4.529 -0.138 RESID 60 (Q): C 177.222 177.222 177.227 -0.005 RESID 60 (Q): CA 56.005 56.005 56.109 -0.104 RESID 60 (Q): CB 28.842 28.842 28.750 0.092 RESID 60 (Q): H 8.575 8.575 8.238 0.337 RESID 61 (A): N 128.305 128.305 125.848 2.457 RESID 61 (A): HA 3.399 3.399 3.881 -0.482 RESID 61 (A): C 178.704 178.704 179.065 -0.361 RESID 61 (A): CA 55.289 55.289 54.801 0.488 RESID 61 (A): CB 15.932 15.932 17.898 -1.966 RESID 61 (A): H 8.576 8.576 8.021 0.555 RESID 62 (K): N 114.337 114.337 118.233 -3.896 RESID 62 (K): HA 4.176 4.176 4.244 -0.068 RESID 62 (K): C 177.327 177.327 177.301 0.026 RESID 62 (K): CA 58.076 58.076 57.529 0.547 RESID 62 (K): CB 32.295 32.295 32.594 -0.299 RESID 62 (K): H 8.272 8.272 8.033 0.239 RESID 63 (G): N 107.059 107.059 109.486 -2.427 RESID 63 (G): C 173.759 173.759 172.850 0.909 RESID 63 (G): CA 44.785 44.785 44.397 0.388 RESID 63 (G): H 7.813 7.813 8.189 -0.376 RESID 64 (I): N 122.496 122.496 121.211 1.285 RESID 64 (I): HA 4.456 4.456 4.389 0.067 RESID 64 (I): C 176.033 176.033 176.097 -0.064 RESID 64 (I): CA 58.543 58.543 57.519 1.024 RESID 64 (I): CB 37.972 37.972 40.565 -2.593 RESID 64 (I): H 7.256 7.256 7.291 -0.035 RESID 65 (L): N 128.858 128.858 123.220 5.638 RESID 65 (L): HA 4.253 4.253 4.170 0.083 RESID 65 (L): C 178.203 178.203 175.986 2.217 RESID 65 (L): CA 55.538 55.538 56.364 -0.826 RESID 65 (L): CB 42.536 42.536 41.900 0.636 RESID 65 (L): H 8.417 8.417 8.413 0.004 RESID 66 (E): N 119.109 119.109 123.467 -4.358 RESID 66 (E): HA 4.241 4.241 4.719 -0.478 RESID 66 (E): C 177.436 177.436 176.531 0.905 RESID 66 (E): CA 57.258 57.258 55.846 1.412 RESID 66 (E): CB 29.099 29.099 31.943 -2.844 RESID 66 (E): H 8.590 8.590 8.408 0.182 RESID 67 (G): N 108.490 108.490 111.771 -3.281 RESID 67 (G): C 173.551 173.551 173.369 0.182 RESID 67 (G): CA 46.121 46.121 45.587 0.533 RESID 67 (G): H 9.498 9.498 8.869 0.629 RESID 68 (K): N 117.773 117.773 118.763 -0.990 RESID 68 (K): HA 4.796 4.796 4.133 0.663 RESID 68 (K): C 175.637 175.637 174.485 1.152 RESID 68 (K): CA 54.269 54.269 54.325 -0.056 RESID 68 (K): CB 35.702 35.702 34.408 1.294 RESID 68 (K): H 7.604 7.604 7.918 -0.314 RESID 69 (F): N 114.518 114.518 121.194 -6.676 RESID 69 (F): HA 4.472 4.472 4.486 -0.014 RESID 69 (F): C 172.591 172.591 174.119 -1.528 RESID 69 (F): CA 59.078 59.078 55.692 3.386 RESID 69 (F): CB 40.377 40.377 39.838 0.539 RESID 69 (F): H 8.439 8.439 8.143 0.296 RESID 70 (T): N 115.260 115.260 117.564 -2.304 RESID 70 (T): HA 4.602 4.602 4.780 -0.178 RESID 70 (T): C 172.508 172.508 172.464 0.044 RESID 70 (T): CA 62.484 62.484 61.773 0.711 RESID 70 (T): CB 71.367 71.367 72.117 -0.750 RESID 70 (T): H 8.474 8.474 8.442 0.032 RESID 71 (L): N 128.144 128.144 122.381 5.763 RESID 71 (L): HA 4.508 4.508 4.762 -0.254 RESID 71 (L): CA 53.935 53.935 53.523 0.412 RESID 71 (L): CB 46.855 46.855 46.023 0.832 RESID 71 (L): H 9.284 9.284 8.084 1.200 RESID 72 (K): N 122.603 122.603 120.921 1.682 RESID 72 (K): HA 5.388 5.388 5.093 0.295 RESID 72 (K): C 171.972 171.972 174.537 -2.565 RESID 72 (K): CA 54.402 54.402 54.165 0.237 RESID 72 (K): CB 38.592 38.592 36.057 2.535 RESID 72 (K): H 9.123 9.123 7.889 1.234 RESID 73 (A): N 128.927 128.927 127.742 1.185 RESID 73 (A): HA 5.851 5.851 5.574 0.277 RESID 73 (A): C 175.324 175.324 175.558 -0.234 RESID 73 (A): CA 49.126 49.126 49.540 -0.414 RESID 73 (A): CB 21.476 21.476 22.686 -1.210 RESID 73 (A): H 9.178 9.178 8.984 0.194 RESID 74 (V): N 123.425 123.425 120.610 2.815 RESID 74 (V): HA 4.139 4.139 4.099 0.040 RESID 74 (V): C 173.425 173.425 174.514 -1.089 RESID 74 (V): CA 60.850 60.850 60.141 0.709 RESID 74 (V): CB 35.768 35.768 36.150 -0.382 RESID 74 (V): H 8.727 8.727 8.796 -0.069 RESID 75 (A): N 130.762 130.762 128.206 2.556 RESID 75 (A): HA 3.658 3.658 3.431 0.227 RESID 75 (A): C 177.327 177.327 178.809 -1.482 RESID 75 (A): CA 53.200 53.200 51.962 1.238 RESID 75 (A): CB 19.606 19.606 18.910 0.696 RESID 75 (A): H 9.164 9.164 7.355 1.809 RESID 76 (L): N 119.175 119.175 123.273 -4.098 RESID 76 (L): HA 3.794 3.794 4.070 -0.276 RESID 76 (L): C 178.036 178.036 177.972 0.064 RESID 76 (L): CA 58.276 58.276 57.234 1.042 RESID 76 (L): CB 41.846 41.846 42.204 -0.358 RESID 76 (L): H 8.269 8.269 8.822 -0.553 RESID 77 (D): N 115.777 115.777 115.311 0.466 RESID 77 (D): HA 4.796 4.796 4.792 0.004 RESID 77 (D): C 176.012 176.012 176.674 -0.662 RESID 77 (D): CA 51.731 51.731 53.974 -2.243 RESID 77 (D): CB 40.176 40.176 39.887 0.289 RESID 77 (D): H 7.715 7.715 8.237 -0.522 RESID 78 (R): N 122.846 122.846 119.618 3.228 RESID 78 (R): HA 4.083 4.083 4.078 0.005 RESID 78 (R): C 177.869 177.869 176.856 1.013 RESID 78 (R): CA 57.408 57.408 58.367 -0.959 RESID 78 (R): CB 29.624 29.624 29.261 0.363 RESID 78 (R): H 8.408 8.408 7.272 1.136 RESID 79 (E): N 118.091 118.091 118.690 -0.599 RESID 79 (E): HA 4.019 4.019 4.053 -0.034 RESID 79 (E): C 177.930 177.930 177.101 0.829 RESID 79 (E): CA 58.324 58.324 58.389 -0.064 RESID 79 (E): CB 29.134 29.134 29.272 -0.138 RESID 79 (E): H 7.888 7.888 8.295 -0.407 RESID 80 (A): N 120.528 120.528 118.774 1.754 RESID 80 (A): HA 4.102 4.102 4.444 -0.343 RESID 80 (A): C 178.142 178.142 176.565 1.577 RESID 80 (A): CA 53.067 53.067 52.839 0.228 RESID 80 (A): CB 19.272 19.272 20.686 -1.413 RESID 80 (A): H 7.175 7.175 8.108 -0.933 RESID 81 (E): N 115.377 115.377 117.487 -2.110 RESID 81 (E): HA 4.762 4.762 4.892 -0.130 RESID 81 (E): C 171.047 171.047 174.925 -3.878 RESID 81 (E): CA 52.198 52.198 52.770 -0.572 RESID 81 (E): CB 30.693 30.693 29.067 1.626 RESID 81 (E): H 7.457 7.457 7.518 -0.061 RESID 82 (P): HA 4.697 4.697 4.188 0.509 RESID 82 (P): C 177.636 177.636 177.030 0.606 RESID 82 (P): CA 62.591 62.591 63.631 -1.040 RESID 82 (P): CB 32.832 32.832 31.931 0.901 RESID 83 (R): N 118.488 118.488 117.922 0.566 RESID 83 (R): HA 4.574 4.574 4.460 0.114 RESID 83 (R): C 176.870 176.870 175.575 1.295 RESID 83 (R): CA 57.044 57.044 57.408 -0.365 RESID 83 (R): CB 31.176 31.176 30.709 0.468 RESID 83 (R): H 8.554 8.554 8.122 0.432 RESID 84 (V): N 111.376 111.376 119.145 -7.769 RESID 84 (V): HA 5.027 5.027 5.139 -0.112 RESID 84 (V): C 174.302 174.302 174.382 -0.080 RESID 84 (V): CA 58.543 58.543 60.420 -1.877 RESID 84 (V): CB 34.690 34.690 35.051 -0.361 RESID 84 (V): H 8.304 8.304 8.383 -0.079 RESID 85 (L): N 122.000 122.000 121.973 0.027 RESID 85 (L): HA 5.328 5.328 5.209 0.119 RESID 85 (L): C 175.491 175.491 174.196 1.295 RESID 85 (L): CA 52.866 52.866 53.208 -0.342 RESID 85 (L): CB 47.122 47.122 46.987 0.135 RESID 85 (L): H 8.095 8.095 8.885 -0.790 RESID 86 (R): N 119.409 119.409 121.501 -2.092 RESID 86 (R): HA 5.470 5.470 5.319 0.151 RESID 86 (R): C 174.928 174.928 173.358 1.570 RESID 86 (R): CA 54.202 54.202 54.852 -0.650 RESID 86 (R): CB 35.635 35.635 34.304 1.331 RESID 86 (R): H 8.851 8.851 8.220 0.631 RESID 87 (L): N 122.550 122.550 123.899 -1.349 RESID 87 (L): HA 5.074 5.074 5.002 0.072 RESID 87 (L): C 174.406 174.406 174.392 0.014 RESID 87 (L): CA 55.004 55.004 53.880 1.124 RESID 87 (L): CB 48.124 48.124 46.201 1.923 RESID 87 (L): H 8.798 8.798 8.128 0.670 RESID 88 (N): N 125.347 125.347 123.338 2.009 RESID 88 (N): HA 5.423 5.423 5.451 -0.028 RESID 88 (N): C 176.576 176.576 176.728 -0.152 RESID 88 (N): CA 50.863 50.863 51.737 -0.874 RESID 88 (N): CB 40.577 40.577 39.984 0.593 RESID 88 (N): H 7.376 7.376 8.164 -0.788 RESID 89 (E): N 114.953 114.953 118.629 -3.676 RESID 89 (E): HA 3.396 3.396 4.321 -0.925 RESID 89 (E): C 176.684 176.684 177.177 -0.493 RESID 89 (E): CA 58.540 58.540 58.895 -0.355 RESID 89 (E): CB 27.870 27.870 29.118 -1.248 RESID 89 (E): H 7.586 7.586 8.350 -0.764 RESID 90 (S): N 117.110 117.110 113.233 3.877 RESID 90 (S): HA 4.442 4.442 4.369 0.073 RESID 90 (S): C 174.051 174.051 174.927 -0.876 RESID 90 (S): CA 58.895 58.895 57.842 1.053 RESID 90 (S): CB 63.886 63.886 63.099 0.788 RESID 90 (S): H 7.385 7.385 7.958 -0.573 RESID 91 (L): N 116.559 116.559 119.015 -2.456 RESID 91 (L): HA 3.697 3.697 4.031 -0.334 RESID 91 (L): C 175.825 175.825 175.157 0.668 RESID 91 (L): CA 56.042 56.042 55.734 0.307 RESID 91 (L): CB 37.705 37.705 39.371 -1.666 RESID 91 (L): H 8.704 8.704 7.590 1.114 RESID 92 (T): N 115.529 115.529 114.051 1.478 RESID 92 (T): HA 4.254 4.254 4.403 -0.149 RESID 92 (T): C 173.425 173.425 173.390 0.035 RESID 92 (T): CA 62.617 62.617 62.964 -0.347 RESID 92 (T): CB 69.096 69.096 69.322 -0.226 RESID 92 (T): H 7.704 7.704 7.590 0.114 RESID 93 (A): N 130.459 130.459 130.636 -0.177 RESID 93 (A): HA 5.687 5.687 5.436 0.251 RESID 93 (A): C 177.201 177.201 175.365 1.836 RESID 93 (A): CA 50.262 50.262 49.353 0.909 RESID 93 (A): CB 21.810 21.810 22.201 -0.391 RESID 93 (A): H 9.002 9.002 8.478 0.524 RESID 94 (V): N 117.872 117.872 120.517 -2.645 RESID 94 (V): HA 4.904 4.904 4.796 0.108 RESID 94 (V): C 173.613 173.613 173.500 0.113 RESID 94 (V): CA 59.679 59.679 60.640 -0.961 RESID 94 (V): CB 36.036 36.036 35.500 0.536 RESID 94 (V): H 8.833 8.833 8.270 0.563 RESID 95 (V): N 121.842 121.842 127.633 -5.791 RESID 95 (V): HA 5.253 5.253 4.836 0.417 RESID 95 (V): C 174.552 174.552 173.589 0.963 RESID 95 (V): CA 57.942 57.942 58.690 -0.748 RESID 95 (V): CB 34.900 34.900 33.899 1.001 RESID 95 (V): H 9.286 9.286 8.607 0.679 RESID 96 (C): N 126.839 126.839 124.416 2.423 RESID 96 (C): HA 5.423 5.423 5.025 0.398 RESID 96 (C): C 174.135 174.135 175.536 -1.401 RESID 96 (C): CA 54.269 54.269 57.926 -3.657 RESID 96 (C): CB 46.455 46.455 30.900 15.555 RESID 96 (C): H 9.452 9.452 8.990 0.462 RESID 97 (G): N 109.718 109.718 108.272 1.446 RESID 97 (G): C 172.639 172.639 172.859 -0.220 RESID 97 (G): CA 46.388 46.388 45.231 1.157 RESID 97 (G): H 8.355 8.355 8.719 -0.364 RESID 98 (K): N 114.844 114.844 119.017 -4.173 RESID 98 (K): HA 4.744 4.744 4.643 0.101 RESID 98 (K): C 174.051 174.051 174.404 -0.353 RESID 98 (K): CA 54.336 54.336 55.269 -0.933 RESID 98 (K): CB 35.528 35.528 36.010 -0.482 RESID 98 (K): H 7.632 7.632 7.850 -0.218 RESID 99 (M): N 124.801 124.801 127.403 -2.602 RESID 99 (M): HA 5.017 5.017 4.804 0.213 RESID 99 (M): C 176.337 176.337 174.675 1.662 RESID 99 (M): CA 54.803 54.803 54.875 -0.072 RESID 99 (M): CB 34.646 34.646 34.467 0.179 RESID 99 (M): H 8.759 8.759 8.797 -0.038 RESID 100 (K): N 126.252 126.252 125.784 0.468 RESID 100 (K): HA 4.376 4.376 4.309 0.067 RESID 100 (K): C 177.222 177.222 177.683 -0.461 RESID 100 (K): CA 56.455 56.455 57.803 -1.348 RESID 100 (K): CB 32.429 32.429 32.867 -0.438 RESID 100 (K): H 8.602 8.602 8.230 0.372 RESID 101 (G): N 108.944 108.944 106.626 2.318 RESID 101 (G): C 173.613 173.613 174.179 -0.566 RESID 101 (G): CA 44.585 44.585 44.452 0.133 RESID 101 (G): H 8.385 8.385 7.634 0.751 RESID 102 (K): N 118.594 118.594 119.860 -1.266 RESID 102 (K): HA 4.414 4.414 4.034 0.380 RESID 102 (K): C 176.867 176.867 175.622 1.245 RESID 102 (K): CA 55.872 55.872 57.809 -1.937 RESID 102 (K): CB 33.023 33.023 31.831 1.192 RESID 102 (K): H 8.436 8.436 8.404 0.032 RESID 103 (G): N 110.581 110.581 108.394 2.187 RESID 103 (G): C 171.631 171.631 172.876 -1.245 RESID 103 (G): CA 45.920 45.920 44.443 1.478 RESID 103 (G): H 8.443 8.443 8.085 0.358 RESID 104 (S): N 113.710 113.710 116.119 -2.409 RESID 104 (S): HA 4.697 4.697 4.833 -0.136 RESID 104 (S): C 174.680 174.680 173.858 0.822 RESID 104 (S): CA 57.331 57.331 57.216 0.115 RESID 104 (S): CB 66.178 66.178 66.814 -0.636 RESID 104 (S): H 8.535 8.535 8.361 0.174 RESID 105 (C): N 118.835 118.835 120.581 -1.746 RESID 105 (C): HA 4.612 4.612 4.456 0.156 RESID 105 (C): C 176.502 176.502 175.208 1.294 RESID 105 (C): CA 57.136 57.136 58.866 -1.730 RESID 105 (C): CB 40.412 40.412 27.565 12.847 RESID 105 (C): H 10.009 10.009 8.988 1.021 RESID 106 (T): N 107.957 107.957 113.374 -5.417 RESID 106 (T): HA 4.574 4.574 3.789 0.785 RESID 106 (T): C 175.178 175.178 174.069 1.109 RESID 106 (T): CA 61.014 61.014 63.575 -2.561 RESID 106 (T): CB 68.495 68.495 67.989 0.506 RESID 106 (T): H 8.030 8.030 8.825 -0.795 RESID 107 (D): N 120.763 120.763 119.213 1.550 RESID 107 (D): HA 4.320 4.320 4.797 -0.477 RESID 107 (D): C 177.264 177.264 175.283 1.981 RESID 107 (D): CA 55.004 55.004 54.555 0.449 RESID 107 (D): CB 40.844 40.844 43.453 -2.609 RESID 107 (D): H 7.531 7.531 7.752 -0.221 RESID 108 (G): N 108.602 108.602 109.796 -1.194 RESID 108 (G): C 174.698 174.698 173.913 0.785 RESID 108 (G): CA 45.653 45.653 45.291 0.362 RESID 108 (G): H 8.591 8.591 7.875 0.716 RESID 109 (E): N 120.191 120.191 119.735 0.456 RESID 109 (E): HA 4.452 4.452 4.284 0.168 RESID 109 (E): C 176.472 176.472 176.414 0.058 RESID 109 (E): CA 55.678 55.678 56.056 -0.378 RESID 109 (E): CB 30.884 30.884 29.965 0.919 RESID 109 (E): H 8.292 8.292 7.742 0.550 RESID 110 (E): N 116.857 116.857 119.101 -2.244 RESID 110 (E): HA 4.216 4.216 4.255 -0.039 RESID 110 (E): C 176.381 176.381 174.660 1.721 RESID 110 (E): CA 57.136 57.136 56.667 0.469 RESID 110 (E): CB 31.273 31.273 31.190 0.083 RESID 110 (E): H 9.028 9.028 8.756 0.272 RESID 111 (I): N 109.164 109.164 112.356 -3.192 RESID 111 (I): HA 4.835 4.835 4.882 -0.047 RESID 111 (I): C 176.868 176.868 173.422 3.446 RESID 111 (I): CA 59.142 59.142 59.116 0.026 RESID 111 (I): CB 43.115 43.115 41.719 1.395 RESID 111 (I): H 7.022 7.022 7.226 -0.204 RESID 112 (F): N 118.509 118.509 122.736 -4.227 RESID 112 (F): HA 5.112 5.112 4.895 0.217 RESID 112 (F): C 174.171 174.171 173.300 0.871 RESID 112 (F): CA 57.791 57.791 55.849 1.942 RESID 112 (F): CB 42.859 42.859 39.516 3.343 RESID 112 (F): H 8.605 8.605 8.023 0.582 RESID 113 (R): N 119.908 119.908 125.502 -5.594 RESID 113 (R): HA 4.772 4.772 4.326 0.446 RESID 113 (R): C 176.930 176.930 174.971 1.959 RESID 113 (R): CA 55.404 55.404 53.857 1.547 RESID 113 (R): CB 33.431 33.431 32.827 0.604 RESID 113 (R): H 9.352 9.352 7.611 1.741 RESID 114 (G): N 109.477 109.477 110.145 -0.668 RESID 114 (G): C 173.738 173.738 173.528 0.210 RESID 114 (G): CA 44.451 44.451 45.007 -0.556 RESID 114 (G): H 8.467 8.467 8.510 -0.043 RESID 115 (N): N 119.193 119.193 122.615 -3.422 RESID 115 (N): HA 4.734 4.734 4.962 -0.228 RESID 115 (N): C 173.530 173.530 173.119 0.411 RESID 115 (N): CA 52.733 52.733 53.122 -0.389 RESID 115 (N): CB 39.642 39.642 42.202 -2.560 RESID 115 (N): H 8.523 8.523 8.467 0.056 RESID 116 (D): N 120.602 120.602 120.107 0.495 RESID 116 (D): HA 5.083 5.083 5.021 0.062 RESID 116 (D): C 174.030 174.030 174.495 -0.465 RESID 116 (D): CA 54.269 54.269 52.524 1.745 RESID 116 (D): CB 43.983 43.983 43.875 0.108 RESID 116 (D): H 8.098 8.098 8.381 -0.283 RESID 117 (A): N 123.146 123.146 121.418 1.728 RESID 117 (A): HA 4.716 4.716 4.636 0.080 RESID 117 (A): C 175.345 175.345 176.149 -0.804 RESID 117 (A): CA 50.462 50.462 50.218 0.245 RESID 117 (A): CB 23.145 23.145 21.411 1.734 RESID 117 (A): H 8.979 8.979 8.358 0.621 RESID 118 (E): N 115.917 115.917 115.989 -0.072 RESID 118 (E): HA 3.895 3.895 3.959 -0.064 RESID 118 (E): C 177.181 177.181 174.789 2.392 RESID 118 (E): CA 56.358 56.358 57.071 -0.713 RESID 118 (E): CB 26.752 26.752 27.689 -0.937 RESID 118 (E): H 8.829 8.829 8.818 0.011 RESID 119 (C): N 119.476 119.476 116.772 2.704 RESID 119 (C): HA 5.470 5.470 5.389 0.081 RESID 119 (C): C 174.738 174.738 174.593 0.145 RESID 119 (C): CA 56.164 56.164 57.016 -0.852 RESID 119 (C): CB 44.458 44.458 31.035 13.424 RESID 119 (C): H 8.671 8.671 8.182 0.489 RESID 120 (R): N 123.444 123.444 121.660 1.784 RESID 120 (R): HA 4.925 4.925 4.951 -0.026 RESID 120 (R): C 172.028 172.028 172.981 -0.953 RESID 120 (R): CA 53.668 53.668 53.023 0.645 RESID 120 (R): CB 31.561 31.561 30.796 0.766 RESID 120 (R): H 9.238 9.238 9.090 0.148 RESID 121 (P): HA 4.546 4.546 4.566 -0.020 RESID 121 (P): C 176.138 176.138 175.679 0.459 RESID 121 (P): CA 64.020 64.020 63.574 0.446 RESID 121 (P): CB 32.162 32.162 31.838 0.324 RESID 122 (F): N 124.392 124.392 125.953 -1.561 RESID 122 (F): HA 4.706 4.706 4.804 -0.098 RESID 122 (F): C 175.032 175.032 174.085 0.947 RESID 122 (F): CA 57.408 57.408 56.163 1.245 RESID 122 (F): CB 40.377 40.377 43.241 -2.864 RESID 122 (F): H 8.335 8.335 8.941 -0.606 RESID 123 (T): N 118.912 118.912 113.233 5.679 RESID 123 (T): HA 4.140 4.140 4.605 -0.465 RESID 123 (T): C 173.071 173.071 174.211 -1.140 RESID 123 (T): CA 60.948 60.948 59.834 1.114 RESID 123 (T): CB 69.430 69.430 69.769 -0.339 RESID 123 (T): H 8.146 8.146 7.944 0.202 N HA C CA CB H RESID 8 (S): 1.153 0.130 0.593 -0.288 1.107 0.574 RESID 9 (A): -1.030 0.013 -0.290 0.667 -1.122 0.774 RESID 10 (N): 3.174 -0.056 0.225 -0.179 2.690 0.017 RESID 11 (L): 4.757 0.757 0.738 1.534 1.139 0.735 RESID 12 (R): -0.627 0.028 0.887 2.189 1.188 0.021 RESID 13 (A): 1.505 0.046 1.372 -0.200 -0.195 0.266 RESID 14 (A): 1.478 -0.196 -0.279 0.975 -0.703 0.662 RESID 15 (H): 0.803 -0.438 -0.687 0.025 1.701 -0.264 RESID 16 (A): 0.149 -0.472 1.844 1.520 -0.913 0.403 RESID 17 (A): -1.604 0.082 0.857 -0.306 1.678 0.209 RESID 18 (L): 1.945 -0.248 -0.599 1.376 0.866 -0.006 RESID 19 (L): -2.217 -0.300 1.098 -0.528 0.383 0.442 RESID 20 (E): 1.978 0.017 1.039 0.347 -0.148 -0.679 RESID 21 (N): 1.374 -0.189 -0.015 0.087 1.718 -0.004 RESID 22 (A): 1.334 -0.222 -0.478 0.228 -0.345 0.493 RESID 23 (R): 3.246 -0.001 1.248 0.955 -0.053 -0.068 RESID 24 (F): 0.654 -0.031 -0.480 -0.314 -1.202 -0.024 RESID 25 (M): 1.578 -0.308 0.847 -1.010 -1.762 -0.690 RESID 26 (E): 0.318 0.029 0.086 0.471 -0.074 -0.129 RESID 27 (Q): 2.432 -0.098 0.141 0.573 -0.673 -0.302 RESID 28 (F): 2.601 -0.173 0.183 0.502 0.364 0.362 RESID 29 (Y): 2.064 -0.355 2.194 -0.141 0.100 0.711 RESID 30 (A): 1.212 -0.010 -3.766 0.710 -0.402 0.376 RESID 31 (K): -0.848 -0.014 0.530 -0.053 -0.192 -0.751 RESID 32 (K): 0.060 -0.120 1.047 -0.382 -0.471 0.425 RESID 33 (G): 3.166 ----- -1.311 -0.125 ----- 0.571 RESID 34 (S): -3.834 -0.925 -0.444 -0.880 -0.419 -0.757 RESID 35 (F): 0.459 0.256 -3.123 0.431 0.119 0.599 RESID 36 (K): -5.975 -0.067 0.674 -0.605 -0.547 0.375 RESID 37 (L): 6.368 -0.253 0.957 2.617 1.717 0.268 RESID 38 (T): -4.347 0.072 0.475 -1.758 0.944 0.642 RESID 39 (S): -6.982 -0.385 0.127 1.556 0.289 0.171 RESID 40 (T): 18.423 0.725 1.630 -2.176 1.868 -0.726 RESID 41 (K): 5.343 0.079 0.490 1.140 1.194 -0.387 RESID 42 (W): 1.365 0.014 -1.298 1.439 -0.417 -0.094 RESID 43 (P): ----- -0.071 -1.112 -0.131 -0.365 ----- RESID 44 (E): -2.078 -0.194 -0.794 -0.158 -1.117 -0.338 RESID 45 (L): 2.841 -0.733 0.834 -1.005 -0.366 0.223 RESID 46 (P): ----- -0.003 1.636 0.465 -0.575 ----- RESID 47 (V): 0.521 0.308 0.175 -0.414 -0.410 -0.173 RESID 48 (K): 0.989 -0.319 0.941 0.915 0.302 0.227 RESID 49 (E): 0.658 0.637 0.167 -0.549 1.666 -0.191 RESID 50 (A): -4.359 -0.098 1.294 -0.099 3.420 -0.014 RESID 51 (G): 4.050 ----- -0.818 1.819 ----- 0.903 RESID 52 (G): -3.217 ----- 1.195 0.859 ----- 0.288 RESID 53 (F): 0.718 -0.376 1.390 2.123 -1.898 0.628 RESID 54 (C): -1.350 0.616 -0.261 -1.043 15.370 0.625 RESID 55 (I): -3.217 0.106 -0.558 0.309 -0.335 -0.483 RESID 56 (R): 1.402 -0.113 0.620 -0.484 1.282 0.716 RESID 57 (M): -0.365 0.177 -0.214 -1.025 -1.766 0.297 RESID 58 (S): -3.257 0.749 0.601 -3.490 0.005 0.074 RESID 59 (G): 8.680 ----- -1.550 -1.437 ----- 0.911 RESID 60 (Q): 2.991 -0.138 -0.005 -0.104 0.092 0.337 RESID 61 (A): 2.457 -0.482 -0.361 0.488 -1.966 0.555 RESID 62 (K): -3.896 -0.068 0.026 0.547 -0.299 0.239 RESID 63 (G): -2.427 ----- 0.909 0.388 ----- -0.376 RESID 64 (I): 1.285 0.067 -0.064 1.024 -2.593 -0.035 RESID 65 (L): 5.638 0.083 2.217 -0.826 0.636 0.004 RESID 66 (E): -4.358 -0.478 0.905 1.412 -2.844 0.182 RESID 67 (G): -3.281 ----- 0.182 0.533 ----- 0.629 RESID 68 (K): -0.990 0.663 1.152 -0.056 1.294 -0.314 RESID 69 (F): -6.676 -0.014 -1.528 3.386 0.539 0.296 RESID 70 (T): -2.304 -0.178 0.044 0.711 -0.750 0.032 RESID 71 (L): 5.763 -0.254 ----- 0.412 0.832 1.200 RESID 72 (K): 1.682 0.295 -2.565 0.237 2.535 1.234 RESID 73 (A): 1.185 0.277 -0.234 -0.414 -1.210 0.194 RESID 74 (V): 2.815 0.040 -1.089 0.709 -0.382 -0.069 RESID 75 (A): 2.556 0.227 -1.482 1.238 0.696 1.809 RESID 76 (L): -4.098 -0.276 0.064 1.042 -0.358 -0.553 RESID 77 (D): 0.466 0.004 -0.662 -2.243 0.289 -0.522 RESID 78 (R): 3.228 0.005 1.013 -0.959 0.363 1.136 RESID 79 (E): -0.599 -0.034 0.829 -0.064 -0.138 -0.407 RESID 80 (A): 1.754 -0.343 1.577 0.228 -1.413 -0.933 RESID 81 (E): -2.110 -0.130 -3.878 -0.572 1.626 -0.061 RESID 82 (P): ----- 0.509 0.606 -1.040 0.901 ----- RESID 83 (R): 0.566 0.114 1.295 -0.365 0.468 0.432 RESID 84 (V): -7.769 -0.112 -0.080 -1.877 -0.361 -0.079 RESID 85 (L): 0.027 0.119 1.295 -0.342 0.135 -0.790 RESID 86 (R): -2.092 0.151 1.570 -0.650 1.331 0.631 RESID 87 (L): -1.349 0.072 0.014 1.124 1.923 0.670 RESID 88 (N): 2.009 -0.028 -0.152 -0.874 0.593 -0.788 RESID 89 (E): -3.676 -0.925 -0.493 -0.355 -1.248 -0.764 RESID 90 (S): 3.877 0.073 -0.876 1.053 0.788 -0.573 RESID 91 (L): -2.456 -0.334 0.668 0.307 -1.666 1.114 RESID 92 (T): 1.478 -0.149 0.035 -0.347 -0.226 0.114 RESID 93 (A): -0.177 0.251 1.836 0.909 -0.391 0.524 RESID 94 (V): -2.645 0.108 0.113 -0.961 0.536 0.563 RESID 95 (V): -5.791 0.417 0.963 -0.748 1.001 0.679 RESID 96 (C): 2.423 0.398 -1.401 -3.657 15.555 0.462 RESID 97 (G): 1.446 ----- -0.220 1.157 ----- -0.364 RESID 98 (K): -4.173 0.101 -0.353 -0.933 -0.482 -0.218 RESID 99 (M): -2.602 0.213 1.662 -0.072 0.179 -0.038 RESID 100 (K): 0.468 0.067 -0.461 -1.348 -0.438 0.372 RESID 101 (G): 2.318 ----- -0.566 0.133 ----- 0.751 RESID 102 (K): -1.266 0.380 1.245 -1.937 1.192 0.032 RESID 103 (G): 2.187 ----- -1.245 1.478 ----- 0.358 RESID 104 (S): -2.409 -0.136 0.822 0.115 -0.636 0.174 RESID 105 (C): -1.746 0.156 1.294 -1.730 12.847 1.021 RESID 106 (T): -5.417 0.785 1.109 -2.561 0.506 -0.795 RESID 107 (D): 1.550 -0.477 1.981 0.449 -2.609 -0.221 RESID 108 (G): -1.194 ----- 0.785 0.362 ----- 0.716 RESID 109 (E): 0.456 0.168 0.058 -0.378 0.919 0.550 RESID 110 (E): -2.244 -0.039 1.721 0.469 0.083 0.272 RESID 111 (I): -3.192 -0.047 3.446 0.026 1.395 -0.204 RESID 112 (F): -4.227 0.217 0.871 1.942 3.343 0.582 RESID 113 (R): -5.594 0.446 1.959 1.547 0.604 1.741 RESID 114 (G): -0.668 ----- 0.210 -0.556 ----- -0.043 RESID 115 (N): -3.422 -0.228 0.411 -0.389 -2.560 0.056 RESID 116 (D): 0.495 0.062 -0.465 1.745 0.108 -0.283 RESID 117 (A): 1.728 0.080 -0.804 0.245 1.734 0.621 RESID 118 (E): -0.072 -0.064 2.392 -0.713 -0.937 0.011 RESID 119 (C): 2.704 0.081 0.145 -0.852 13.424 0.489 RESID 120 (R): 1.784 -0.026 -0.953 0.645 0.766 0.148 RESID 121 (P): ----- -0.020 0.459 0.446 0.324 ----- RESID 122 (F): -1.561 -0.098 0.947 1.245 -2.864 -0.606 RESID 123 (T): 5.679 -0.465 -1.140 1.114 -0.339 0.202 DATA CS_STAT_INFO N RMS: 3.506 ppm Count: 113 Average Difference: -0.097 +/- 3.520 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 128 Average Difference: 0.002 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.201 ppm Count: 116 Average Difference: -0.250 +/- 1.179 ppm DATA CS_STAT_INFO CA RMS: 1.146 ppm Count: 117 Average Difference: -0.079 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 3.040 ppm Count: 106 Average Difference: -0.632 +/- 2.988 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 113 Average Difference: -0.182 +/- 0.538 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 7 (R): N 122.494 122.494 124.265 -1.771 RESID 7 (R): HA 4.350 4.350 4.674 -0.324 RESID 7 (R): C 177.037 177.037 174.631 2.406 RESID 7 (R): CA 56.724 56.724 55.474 1.250 RESID 7 (R): CB 30.881 30.881 31.628 -0.747 RESID 7 (R): H 8.649 8.649 8.404 0.245 RESID 8 (S): N 117.535 117.535 116.822 0.713 RESID 8 (S): HA 4.384 4.384 4.739 -0.355 RESID 8 (S): C 174.613 174.613 174.090 0.523 RESID 8 (S): CA 59.412 59.412 57.752 1.660 RESID 8 (S): CB 63.686 63.686 63.775 -0.089 RESID 8 (S): H 8.522 8.522 8.377 0.145 RESID 9 (A): N 126.336 126.336 127.933 -1.597 RESID 9 (A): HA 4.465 4.465 4.539 -0.074 RESID 9 (A): C 178.349 178.349 178.645 -0.296 RESID 9 (A): CA 53.067 53.067 52.313 0.754 RESID 9 (A): CB 18.914 18.914 19.993 -1.079 RESID 9 (A): H 8.415 8.415 7.947 0.468 RESID 10 (N): N 121.438 121.438 118.390 3.048 RESID 10 (N): HA 4.686 4.686 4.732 -0.046 RESID 10 (N): C 175.571 175.571 175.461 0.110 RESID 10 (N): CA 53.247 53.247 53.538 -0.291 RESID 10 (N): CB 39.125 39.125 36.563 2.562 RESID 10 (N): H 9.263 9.263 9.278 -0.015 RESID 11 (L): N 125.021 125.021 119.979 5.042 RESID 11 (L): HA 3.621 3.621 2.886 0.735 RESID 11 (L): C 178.567 178.567 177.801 0.766 RESID 11 (L): CA 58.886 58.886 57.504 1.382 RESID 11 (L): CB 42.260 42.260 41.121 1.139 RESID 11 (L): H 8.560 8.560 7.985 0.575 RESID 12 (R): N 117.977 117.977 118.421 -0.444 RESID 12 (R): HA 4.134 4.134 4.113 0.021 RESID 12 (R): C 179.350 179.350 178.486 0.864 RESID 12 (R): CA 60.347 60.347 58.155 2.192 RESID 12 (R): CB 29.691 29.691 28.567 1.124 RESID 12 (R): H 8.114 8.114 8.177 -0.063 RESID 13 (A): N 123.280 123.280 121.737 1.543 RESID 13 (A): HA 4.213 4.213 4.198 0.015 RESID 13 (A): C 180.957 180.957 179.530 1.427 RESID 13 (A): CA 54.402 54.402 54.551 -0.149 RESID 13 (A): CB 17.869 17.869 18.138 -0.269 RESID 13 (A): H 7.871 7.871 7.637 0.234 RESID 14 (A): N 122.111 122.111 120.822 1.289 RESID 14 (A): HA 3.705 3.705 3.905 -0.200 RESID 14 (A): C 178.578 178.578 178.856 -0.278 RESID 14 (A): CA 55.404 55.404 54.448 0.956 RESID 14 (A): CB 17.260 17.260 17.950 -0.689 RESID 14 (A): H 7.930 7.930 7.266 0.664 RESID 15 (H): N 118.502 118.502 117.462 1.040 RESID 15 (H): HA 3.776 3.776 4.229 -0.453 RESID 15 (H): C 176.304 176.304 176.862 -0.558 RESID 15 (H): CA 60.031 60.031 60.013 0.018 RESID 15 (H): CB 31.370 31.370 29.657 1.713 RESID 15 (H): H 8.422 8.422 8.718 -0.296 RESID 16 (A): N 120.116 120.116 120.052 0.064 RESID 16 (A): HA 3.854 3.854 4.332 -0.478 RESID 16 (A): C 180.644 180.644 178.799 1.845 RESID 16 (A): CA 55.471 55.471 53.962 1.509 RESID 16 (A): CB 17.802 17.802 18.825 -1.023 RESID 16 (A): H 7.980 7.980 7.578 0.402 RESID 17 (A): N 121.281 121.281 122.908 -1.627 RESID 17 (A): HA 4.176 4.176 4.109 0.067 RESID 17 (A): C 180.122 180.122 179.311 0.811 RESID 17 (A): CA 54.469 54.469 54.798 -0.329 RESID 17 (A): CB 20.140 20.140 18.472 1.668 RESID 17 (A): H 7.465 7.465 7.263 0.202 RESID 18 (L): N 120.262 120.262 118.297 1.965 RESID 18 (L): HA 3.807 3.807 4.079 -0.272 RESID 18 (L): C 178.766 178.766 179.374 -0.608 RESID 18 (L): CA 58.744 58.744 57.339 1.405 RESID 18 (L): CB 40.711 40.711 39.875 0.836 RESID 18 (L): H 8.468 8.468 8.493 -0.025 RESID 19 (L): N 119.078 119.078 121.324 -2.246 RESID 19 (L): HA 3.862 3.862 4.166 -0.304 RESID 19 (L): C 179.517 179.517 178.399 1.118 RESID 19 (L): CA 58.009 58.009 58.603 -0.594 RESID 19 (L): CB 41.445 41.445 41.055 0.390 RESID 19 (L): H 8.029 8.029 7.585 0.444 RESID 20 (E): N 121.499 121.499 119.751 1.748 RESID 20 (E): HA 4.027 4.027 4.025 0.002 RESID 20 (E): C 180.289 180.289 179.002 1.287 RESID 20 (E): CA 59.879 59.879 59.617 0.262 RESID 20 (E): CB 29.290 29.290 29.493 -0.203 RESID 20 (E): H 7.895 7.895 8.698 -0.803 RESID 21 (N): N 119.066 119.066 117.940 1.126 RESID 21 (N): HA 4.538 4.538 4.716 -0.178 RESID 21 (N): C 177.368 177.368 177.084 0.284 RESID 21 (N): CA 55.872 55.872 55.996 -0.124 RESID 21 (N): CB 40.444 40.444 38.823 1.621 RESID 21 (N): H 8.373 8.373 8.390 -0.017 RESID 22 (A): N 125.274 125.274 123.801 1.473 RESID 22 (A): HA 3.773 3.773 4.044 -0.271 RESID 22 (A): C 179.402 179.402 179.955 -0.553 RESID 22 (A): CA 55.471 55.471 55.267 0.204 RESID 22 (A): CB 18.220 18.220 18.616 -0.397 RESID 22 (A): H 8.886 8.886 8.408 0.478 RESID 23 (R): N 119.945 119.945 117.025 2.920 RESID 23 (R): HA 4.197 4.197 4.152 0.045 RESID 23 (R): C 179.726 179.726 178.317 1.409 RESID 23 (R): CA 59.812 59.812 59.072 0.740 RESID 23 (R): CB 29.691 29.691 29.847 -0.156 RESID 23 (R): H 8.168 8.168 8.434 -0.266 RESID 24 (F): N 121.222 121.222 120.390 0.832 RESID 24 (F): HA 4.367 4.367 4.660 -0.293 RESID 24 (F): C 177.410 177.410 177.947 -0.537 RESID 24 (F): CA 61.348 61.348 61.328 0.020 RESID 24 (F): CB 37.906 37.906 38.979 -1.073 RESID 24 (F): H 7.658 7.658 7.680 -0.022 RESID 25 (M): N 120.355 120.355 118.049 2.306 RESID 25 (M): HA 4.300 4.300 4.664 -0.364 RESID 25 (M): C 179.371 179.371 178.385 0.986 RESID 25 (M): CA 55.939 55.939 55.990 -0.051 RESID 25 (M): CB 29.424 29.424 31.299 -1.875 RESID 25 (M): H 8.358 8.358 9.126 -0.768 RESID 26 (E): N 120.164 120.164 119.807 0.357 RESID 26 (E): HA 4.338 4.338 4.387 -0.049 RESID 26 (E): C 179.934 179.934 179.881 0.053 RESID 26 (E): CA 60.053 60.053 59.533 0.520 RESID 26 (E): CB 29.484 29.484 29.198 0.286 RESID 26 (E): H 8.441 8.441 8.451 -0.010 RESID 27 (Q): N 121.309 121.309 119.461 1.848 RESID 27 (Q): HA 4.132 4.132 4.244 -0.112 RESID 27 (Q): C 178.307 178.307 178.215 0.092 RESID 27 (Q): CA 58.610 58.610 58.374 0.236 RESID 27 (Q): CB 28.088 28.088 29.089 -1.001 RESID 27 (Q): H 8.001 8.001 8.215 -0.214 RESID 28 (F): N 124.569 124.569 121.687 2.882 RESID 28 (F): HA 3.814 3.814 4.019 -0.205 RESID 28 (F): C 177.717 177.717 177.412 0.305 RESID 28 (F): CA 62.192 62.192 61.578 0.614 RESID 28 (F): CB 39.343 39.343 39.124 0.219 RESID 28 (F): H 8.760 8.760 8.552 0.208 RESID 29 (Y): N 121.726 121.726 119.594 2.132 RESID 29 (Y): HA 3.795 3.795 4.233 -0.438 RESID 29 (Y): C 179.079 179.079 177.024 2.055 RESID 29 (Y): CA 60.948 60.948 61.264 -0.316 RESID 29 (Y): CB 38.707 38.707 38.761 -0.054 RESID 29 (Y): H 8.956 8.956 8.420 0.536 RESID 30 (A): N 121.142 121.142 120.040 1.102 RESID 30 (A): HA 4.048 4.048 4.154 -0.106 RESID 30 (A): C 174.781 174.781 178.539 -3.758 RESID 30 (A): CA 54.870 54.870 54.267 0.603 RESID 30 (A): CB 17.869 17.869 18.318 -0.449 RESID 30 (A): H 8.063 8.063 7.768 0.295 RESID 31 (K): N 114.745 114.745 115.482 -0.737 RESID 31 (K): HA 4.188 4.188 4.236 -0.048 RESID 31 (K): C 177.744 177.744 177.165 0.579 RESID 31 (K): CA 57.408 57.408 57.484 -0.076 RESID 31 (K): CB 33.175 33.175 33.394 -0.219 RESID 31 (K): H 7.172 7.172 7.997 -0.825 RESID 32 (K): N 117.388 117.388 117.321 0.067 RESID 32 (K): HA 4.113 4.113 4.266 -0.153 RESID 32 (K): C 177.747 177.747 176.626 1.121 RESID 32 (K): CA 55.805 55.805 56.214 -0.409 RESID 32 (K): CB 33.898 33.898 34.541 -0.643 RESID 32 (K): H 8.154 8.154 7.779 0.375 RESID 33 (G): N 109.017 109.017 105.702 3.315 RESID 33 (G): C 171.798 171.798 173.496 -1.698 RESID 33 (G): CA 44.651 44.651 44.690 -0.039 RESID 33 (G): H 8.945 8.945 8.306 0.639 RESID 34 (S): N 110.165 110.165 114.237 -4.072 RESID 34 (S): HA 4.136 4.136 5.231 -1.095 RESID 34 (S): C 172.862 172.862 173.537 -0.675 RESID 34 (S): CA 56.673 56.673 58.202 -1.529 RESID 34 (S): CB 64.621 64.621 66.025 -1.404 RESID 34 (S): H 6.756 6.756 7.845 -1.089 RESID 35 (F): N 121.132 121.132 121.741 -0.609 RESID 35 (F): HA 5.114 5.114 4.806 0.308 RESID 35 (F): C 172.888 172.888 175.997 -3.109 RESID 35 (F): CA 59.260 59.260 58.313 0.946 RESID 35 (F): CB 40.488 40.488 39.962 0.526 RESID 35 (F): H 9.403 9.403 8.884 0.519 RESID 36 (K): N 114.841 114.841 120.225 -5.384 RESID 36 (K): HA 4.384 4.384 4.400 -0.016 RESID 36 (K): C 177.118 177.118 176.808 0.310 RESID 36 (K): CA 56.272 56.272 56.773 -0.501 RESID 36 (K): CB 33.097 33.097 33.631 -0.534 RESID 36 (K): H 8.536 8.536 8.271 0.265 RESID 37 (L): N 124.789 124.789 118.937 5.852 RESID 37 (L): HA 4.450 4.450 4.716 -0.266 RESID 37 (L): C 177.535 177.535 176.463 1.072 RESID 37 (L): CA 57.742 57.742 54.935 2.807 RESID 37 (L): CB 44.251 44.251 42.922 1.329 RESID 37 (L): H 8.503 8.503 8.414 0.089 RESID 38 (T): N 108.556 108.556 112.625 -4.069 RESID 38 (T): HA 4.619 4.619 4.541 0.078 RESID 38 (T): C 173.947 173.947 173.016 0.931 RESID 38 (T): CA 58.944 58.944 60.754 -1.810 RESID 38 (T): CB 71.818 71.818 70.966 0.852 RESID 38 (T): H 8.189 8.189 7.609 0.580 RESID 39 (S): N 110.757 110.757 122.139 -11.382 RESID 39 (S): HA 4.057 4.057 4.436 -0.379 RESID 39 (S): C 174.904 174.904 174.611 0.293 RESID 39 (S): CA 60.938 60.938 60.057 0.881 RESID 39 (S): CB 63.218 63.218 63.231 -0.013 RESID 39 (S): H 8.590 8.590 8.749 -0.159 RESID 40 (T): N 129.807 129.807 112.561 17.246 RESID 40 (T): HA 4.453 4.453 3.717 0.736 RESID 40 (T): C 174.928 174.928 173.162 1.766 RESID 40 (T): CA 60.351 60.351 62.468 -2.117 RESID 40 (T): CB 69.910 69.910 68.030 1.880 RESID 40 (T): H 7.570 7.570 8.386 -0.816 RESID 41 (K): N 125.614 125.614 120.061 5.553 RESID 41 (K): HA 4.712 4.712 4.592 0.120 RESID 41 (K): C 174.907 174.907 174.209 0.698 RESID 41 (K): CA 55.738 55.738 54.612 1.126 RESID 41 (K): CB 37.042 37.042 35.960 1.082 RESID 41 (K): H 7.425 7.425 7.737 -0.312 RESID 42 (W): N 124.827 124.827 122.895 1.932 RESID 42 (W): HA 5.102 5.102 5.088 0.014 RESID 42 (W): C 173.384 173.384 174.676 -1.292 RESID 42 (W): CA 54.402 54.402 52.967 1.435 RESID 42 (W): CB 29.891 29.891 29.796 0.095 RESID 42 (W): H 8.590 8.590 8.631 -0.041 RESID 43 (P): HA 4.447 4.447 4.435 0.012 RESID 43 (P): C 174.990 174.990 176.110 -1.120 RESID 43 (P): CA 62.551 62.551 62.707 -0.156 RESID 43 (P): CB 32.095 32.095 32.206 -0.111 RESID 44 (E): N 120.080 120.080 122.134 -2.054 RESID 44 (E): HA 3.965 3.965 4.136 -0.171 RESID 44 (E): C 175.699 175.699 176.423 -0.724 RESID 44 (E): CA 56.206 56.206 56.326 -0.120 RESID 44 (E): CB 29.582 29.582 30.673 -1.091 RESID 44 (E): H 8.134 8.134 8.406 -0.272 RESID 45 (L): N 125.972 125.972 123.557 2.415 RESID 45 (L): HA 3.963 3.963 4.697 -0.734 RESID 45 (L): C 176.242 176.242 175.555 0.687 RESID 45 (L): CA 51.731 51.731 52.747 -1.016 RESID 45 (L): CB 41.312 41.312 41.575 -0.263 RESID 45 (L): H 8.363 8.363 8.131 0.232 RESID 46 (P): HA 4.174 4.174 4.239 -0.065 RESID 46 (P): C 177.702 177.702 176.114 1.588 RESID 46 (P): CA 63.820 63.820 63.481 0.339 RESID 46 (P): CB 31.561 31.561 32.231 -0.670 RESID 47 (V): N 119.474 119.474 118.712 0.762 RESID 47 (V): HA 4.235 4.235 3.973 0.262 RESID 47 (V): C 175.178 175.178 175.063 0.115 RESID 47 (V): CA 62.016 62.016 62.289 -0.273 RESID 47 (V): CB 32.148 32.148 32.578 -0.430 RESID 47 (V): H 7.836 7.836 8.103 -0.267 RESID 48 (K): N 124.385 124.385 123.352 1.033 RESID 48 (K): HA 4.309 4.309 4.663 -0.354 RESID 48 (K): C 176.534 176.534 175.623 0.911 RESID 48 (K): CA 57.141 57.141 56.199 0.942 RESID 48 (K): CB 33.832 33.832 33.654 0.178 RESID 48 (K): H 8.638 8.638 8.344 0.294 RESID 49 (E): N 118.262 118.262 117.940 0.322 RESID 49 (E): HA 5.231 5.231 4.648 0.583 RESID 49 (E): C 174.552 174.552 174.313 0.239 RESID 49 (E): CA 55.271 55.271 55.801 -0.530 RESID 49 (E): CB 33.297 33.297 31.606 1.691 RESID 49 (E): H 7.473 7.473 7.672 -0.199 RESID 50 (A): N 124.186 124.186 128.261 -4.075 RESID 50 (A): HA 4.451 4.451 4.559 -0.108 RESID 50 (A): C 177.890 177.890 176.656 1.234 RESID 50 (A): CA 53.133 53.133 53.133 0.000 RESID 50 (A): CB 23.613 23.613 20.575 3.038 RESID 50 (A): H 8.902 8.902 8.940 -0.038 RESID 51 (G): N 109.041 109.041 104.738 4.303 RESID 51 (G): C 173.759 173.759 174.573 -0.814 RESID 51 (G): CA 47.657 47.657 45.896 1.761 RESID 51 (G): H 9.113 9.113 8.033 1.080 RESID 52 (G): N 104.272 104.272 107.225 -2.953 RESID 52 (G): C 174.156 174.156 172.939 1.217 RESID 52 (G): CA 45.520 45.520 44.733 0.787 RESID 52 (G): H 8.873 8.873 8.551 0.322 RESID 53 (F): N 120.324 120.324 119.610 0.714 RESID 53 (F): HA 5.157 5.157 5.565 -0.408 RESID 53 (F): C 175.574 175.574 174.151 1.423 RESID 53 (F): CA 56.940 56.940 54.798 2.142 RESID 53 (F): CB 41.379 41.379 43.264 -1.885 RESID 53 (F): H 8.278 8.278 7.640 0.638 RESID 54 (C): N 116.465 116.465 117.750 -1.285 RESID 54 (C): HA 5.660 5.660 5.077 0.583 RESID 54 (C): C 173.092 173.092 173.351 -0.259 RESID 54 (C): CA 54.997 54.997 55.993 -0.996 RESID 54 (C): CB 44.496 44.496 29.097 15.399 RESID 54 (C): H 9.911 9.911 9.295 0.616 RESID 55 (I): N 119.910 119.910 123.297 -3.387 RESID 55 (I): HA 5.311 5.311 4.852 0.459 RESID 55 (I): C 175.366 175.366 175.826 -0.460 RESID 55 (I): CA 60.480 60.480 60.304 0.176 RESID 55 (I): CB 40.699 40.699 41.036 -0.337 RESID 55 (I): H 7.971 7.971 8.361 -0.390 RESID 56 (R): N 122.445 122.445 121.680 0.765 RESID 56 (R): HA 4.621 4.621 4.700 -0.079 RESID 56 (R): C 174.948 174.948 174.249 0.699 RESID 56 (R): CA 53.467 53.467 54.289 -0.822 RESID 56 (R): CB 36.410 36.410 34.949 1.461 RESID 56 (R): H 8.927 8.927 8.047 0.880 RESID 57 (M): N 119.875 119.875 120.481 -0.606 RESID 57 (M): HA 4.574 4.574 4.387 0.187 RESID 57 (M): C 175.845 175.845 176.101 -0.256 RESID 57 (M): CA 55.204 55.204 56.345 -1.141 RESID 57 (M): CB 32.162 32.162 33.917 -1.755 RESID 57 (M): H 9.022 9.022 8.724 0.298 RESID 58 (S): N 114.338 114.338 117.489 -3.151 RESID 58 (S): HA 5.138 5.138 4.354 0.784 RESID 58 (S): C 175.866 175.866 174.987 0.879 RESID 58 (S): CA 56.084 56.084 60.013 -3.929 RESID 58 (S): CB 63.977 63.977 64.055 -0.078 RESID 58 (S): H 8.559 8.559 8.519 0.040 RESID 59 (G): N 116.880 116.880 108.311 8.569 RESID 59 (G): C 172.257 172.257 173.858 -1.601 RESID 59 (G): CA 43.702 43.702 45.122 -1.420 RESID 59 (G): H 8.919 8.919 8.171 0.748 RESID 60 (Q): N 121.745 121.745 119.126 2.619 RESID 60 (Q): HA 4.391 4.391 4.481 -0.090 RESID 60 (Q): C 177.222 177.222 176.938 0.284 RESID 60 (Q): CA 56.005 56.005 56.239 -0.234 RESID 60 (Q): CB 28.842 28.842 29.323 -0.482 RESID 60 (Q): H 8.575 8.575 8.332 0.243 RESID 61 (A): N 128.305 128.305 125.400 2.905 RESID 61 (A): HA 3.399 3.399 3.925 -0.526 RESID 61 (A): C 178.704 178.704 179.480 -0.776 RESID 61 (A): CA 55.289 55.289 54.785 0.504 RESID 61 (A): CB 15.932 15.932 17.712 -1.780 RESID 61 (A): H 8.576 8.576 8.302 0.274 RESID 62 (K): N 114.337 114.337 118.438 -4.101 RESID 62 (K): HA 4.176 4.176 4.228 -0.052 RESID 62 (K): C 177.327 177.327 177.145 0.182 RESID 62 (K): CA 58.076 58.076 57.443 0.633 RESID 62 (K): CB 32.295 32.295 32.543 -0.248 RESID 62 (K): H 8.272 8.272 8.050 0.222 RESID 63 (G): N 107.059 107.059 109.083 -2.024 RESID 63 (G): C 173.759 173.759 172.708 1.051 RESID 63 (G): CA 44.785 44.785 44.411 0.374 RESID 63 (G): H 7.813 7.813 8.200 -0.387 RESID 64 (I): N 122.496 122.496 122.734 -0.238 RESID 64 (I): HA 4.456 4.456 4.478 -0.022 RESID 64 (I): C 176.033 176.033 176.462 -0.429 RESID 64 (I): CA 58.543 58.543 57.754 0.789 RESID 64 (I): CB 37.972 37.972 40.205 -2.233 RESID 64 (I): H 7.256 7.256 7.557 -0.301 RESID 65 (L): N 128.858 128.858 125.143 3.715 RESID 65 (L): HA 4.253 4.253 4.189 0.064 RESID 65 (L): C 178.203 178.203 175.886 2.317 RESID 65 (L): CA 55.538 55.538 56.541 -1.003 RESID 65 (L): CB 42.536 42.536 41.740 0.796 RESID 65 (L): H 8.417 8.417 8.713 -0.296 RESID 66 (E): N 119.109 119.109 122.867 -3.758 RESID 66 (E): HA 4.241 4.241 4.699 -0.458 RESID 66 (E): C 177.436 177.436 176.581 0.855 RESID 66 (E): CA 57.258 57.258 55.914 1.344 RESID 66 (E): CB 29.099 29.099 31.909 -2.810 RESID 66 (E): H 8.590 8.590 8.437 0.153 RESID 67 (G): N 108.490 108.490 111.754 -3.264 RESID 67 (G): C 173.551 173.551 173.373 0.178 RESID 67 (G): CA 46.121 46.121 45.619 0.502 RESID 67 (G): H 9.498 9.498 8.863 0.635 RESID 68 (K): N 117.773 117.773 119.617 -1.844 RESID 68 (K): HA 4.796 4.796 4.516 0.280 RESID 68 (K): C 175.637 175.637 174.481 1.156 RESID 68 (K): CA 54.269 54.269 54.630 -0.361 RESID 68 (K): CB 35.702 35.702 35.146 0.556 RESID 68 (K): H 7.604 7.604 7.550 0.054 RESID 69 (F): N 114.518 114.518 123.157 -8.639 RESID 69 (F): HA 4.472 4.472 4.522 -0.050 RESID 69 (F): C 172.591 172.591 174.286 -1.695 RESID 69 (F): CA 59.078 59.078 55.220 3.858 RESID 69 (F): CB 40.377 40.377 39.351 1.026 RESID 69 (F): H 8.439 8.439 8.641 -0.202 RESID 70 (T): N 115.260 115.260 117.739 -2.479 RESID 70 (T): HA 4.602 4.602 4.767 -0.165 RESID 70 (T): C 172.508 172.508 172.652 -0.144 RESID 70 (T): CA 62.484 62.484 61.772 0.712 RESID 70 (T): CB 71.367 71.367 71.970 -0.603 RESID 70 (T): H 8.474 8.474 8.569 -0.095 RESID 71 (L): N 128.144 128.144 123.173 4.971 RESID 71 (L): HA 4.508 4.508 4.745 -0.237 RESID 71 (L): CA 53.935 53.935 53.676 0.259 RESID 71 (L): CB 46.855 46.855 45.824 1.031 RESID 71 (L): H 9.284 9.284 8.077 1.207 RESID 72 (K): N 122.603 122.603 122.057 0.546 RESID 72 (K): HA 5.388 5.388 4.991 0.397 RESID 72 (K): C 171.972 171.972 174.999 -3.027 RESID 72 (K): CA 54.402 54.402 54.438 -0.036 RESID 72 (K): CB 38.592 38.592 35.092 3.501 RESID 72 (K): H 9.123 9.123 7.946 1.177 RESID 73 (A): N 128.927 128.927 129.392 -0.465 RESID 73 (A): HA 5.851 5.851 5.416 0.435 RESID 73 (A): C 175.324 175.324 175.935 -0.611 RESID 73 (A): CA 49.126 49.126 49.840 -0.714 RESID 73 (A): CB 21.476 21.476 21.797 -0.322 RESID 73 (A): H 9.178 9.178 8.857 0.321 RESID 74 (V): N 123.425 123.425 120.633 2.792 RESID 74 (V): HA 4.139 4.139 4.074 0.065 RESID 74 (V): C 173.425 173.425 174.180 -0.755 RESID 74 (V): CA 60.850 60.850 59.986 0.864 RESID 74 (V): CB 35.768 35.768 36.370 -0.602 RESID 74 (V): H 8.727 8.727 8.709 0.018 RESID 75 (A): N 130.762 130.762 127.054 3.708 RESID 75 (A): HA 3.658 3.658 3.424 0.234 RESID 75 (A): C 177.327 177.327 178.597 -1.270 RESID 75 (A): CA 53.200 53.200 52.026 1.175 RESID 75 (A): CB 19.606 19.606 18.985 0.622 RESID 75 (A): H 9.164 9.164 7.473 1.691 RESID 76 (L): N 119.175 119.175 123.141 -3.966 RESID 76 (L): HA 3.794 3.794 4.073 -0.279 RESID 76 (L): C 178.036 178.036 177.834 0.202 RESID 76 (L): CA 58.276 58.276 57.239 1.037 RESID 76 (L): CB 41.846 41.846 42.094 -0.248 RESID 76 (L): H 8.269 8.269 8.867 -0.598 RESID 77 (D): N 115.777 115.777 115.661 0.116 RESID 77 (D): HA 4.796 4.796 4.770 0.026 RESID 77 (D): C 176.012 176.012 176.765 -0.753 RESID 77 (D): CA 51.731 51.731 53.958 -2.227 RESID 77 (D): CB 40.176 40.176 40.283 -0.107 RESID 77 (D): H 7.715 7.715 8.191 -0.476 RESID 78 (R): N 122.846 122.846 119.859 2.987 RESID 78 (R): HA 4.083 4.083 4.092 -0.009 RESID 78 (R): C 177.869 177.869 176.939 0.930 RESID 78 (R): CA 57.408 57.408 58.424 -1.016 RESID 78 (R): CB 29.624 29.624 29.205 0.419 RESID 78 (R): H 8.408 8.408 7.200 1.208 RESID 79 (E): N 118.091 118.091 118.745 -0.654 RESID 79 (E): HA 4.019 4.019 4.043 -0.024 RESID 79 (E): C 177.930 177.930 177.169 0.761 RESID 79 (E): CA 58.324 58.324 58.421 -0.097 RESID 79 (E): CB 29.134 29.134 29.253 -0.119 RESID 79 (E): H 7.888 7.888 8.311 -0.423 RESID 80 (A): N 120.528 120.528 118.946 1.582 RESID 80 (A): HA 4.102 4.102 4.440 -0.338 RESID 80 (A): C 178.142 178.142 176.799 1.343 RESID 80 (A): CA 53.067 53.067 52.859 0.208 RESID 80 (A): CB 19.272 19.272 20.656 -1.384 RESID 80 (A): H 7.175 7.175 8.063 -0.888 RESID 81 (E): N 115.377 115.377 117.852 -2.475 RESID 81 (E): HA 4.762 4.762 4.844 -0.082 RESID 81 (E): C 171.047 171.047 174.861 -3.814 RESID 81 (E): CA 52.198 52.198 52.848 -0.650 RESID 81 (E): CB 30.693 30.693 28.949 1.744 RESID 81 (E): H 7.457 7.457 7.597 -0.140 RESID 82 (P): HA 4.697 4.697 4.175 0.522 RESID 82 (P): C 177.636 177.636 176.713 0.923 RESID 82 (P): CA 62.591 62.591 63.969 -1.379 RESID 82 (P): CB 32.832 32.832 31.866 0.966 RESID 83 (R): N 118.488 118.488 118.124 0.364 RESID 83 (R): HA 4.574 4.574 4.488 0.086 RESID 83 (R): C 176.870 176.870 175.834 1.036 RESID 83 (R): CA 57.044 57.044 57.161 -0.117 RESID 83 (R): CB 31.176 31.176 30.699 0.477 RESID 83 (R): H 8.554 8.554 7.729 0.825 RESID 84 (V): N 111.376 111.376 118.583 -7.207 RESID 84 (V): HA 5.027 5.027 5.060 -0.033 RESID 84 (V): C 174.302 174.302 174.160 0.142 RESID 84 (V): CA 58.543 58.543 60.031 -1.488 RESID 84 (V): CB 34.690 34.690 35.116 -0.426 RESID 84 (V): H 8.304 8.304 8.419 -0.115 RESID 85 (L): N 122.000 122.000 122.469 -0.469 RESID 85 (L): HA 5.328 5.328 5.172 0.156 RESID 85 (L): C 175.491 175.491 174.147 1.344 RESID 85 (L): CA 52.866 52.866 53.109 -0.243 RESID 85 (L): CB 47.122 47.122 46.777 0.345 RESID 85 (L): H 8.095 8.095 8.917 -0.822 RESID 86 (R): N 119.409 119.409 121.438 -2.029 RESID 86 (R): HA 5.470 5.470 5.327 0.143 RESID 86 (R): C 174.928 174.928 173.412 1.516 RESID 86 (R): CA 54.202 54.202 54.836 -0.634 RESID 86 (R): CB 35.635 35.635 34.329 1.306 RESID 86 (R): H 8.851 8.851 8.205 0.646 RESID 87 (L): N 122.550 122.550 124.274 -1.724 RESID 87 (L): HA 5.074 5.074 5.011 0.063 RESID 87 (L): C 174.406 174.406 174.436 -0.030 RESID 87 (L): CA 55.004 55.004 53.944 1.060 RESID 87 (L): CB 48.124 48.124 46.186 1.938 RESID 87 (L): H 8.798 8.798 8.052 0.746 RESID 88 (N): N 125.347 125.347 123.906 1.441 RESID 88 (N): HA 5.423 5.423 5.490 -0.067 RESID 88 (N): C 176.576 176.576 176.607 -0.031 RESID 88 (N): CA 50.863 50.863 51.792 -0.930 RESID 88 (N): CB 40.577 40.577 40.195 0.382 RESID 88 (N): H 7.376 7.376 8.272 -0.896 RESID 89 (E): N 114.953 114.953 119.073 -4.120 RESID 89 (E): HA 3.396 3.396 4.283 -0.887 RESID 89 (E): C 176.684 176.684 176.805 -0.121 RESID 89 (E): CA 58.540 58.540 59.211 -0.671 RESID 89 (E): CB 27.870 27.870 28.836 -0.966 RESID 89 (E): H 7.586 7.586 8.406 -0.820 RESID 90 (S): N 117.110 117.110 114.147 2.963 RESID 90 (S): HA 4.442 4.442 4.407 0.035 RESID 90 (S): C 174.051 174.051 174.728 -0.677 RESID 90 (S): CA 58.895 58.895 58.451 0.444 RESID 90 (S): CB 63.886 63.886 63.072 0.814 RESID 90 (S): H 7.385 7.385 8.007 -0.622 RESID 91 (L): N 116.559 116.559 118.987 -2.428 RESID 91 (L): HA 3.697 3.697 4.004 -0.307 RESID 91 (L): C 175.825 175.825 175.482 0.343 RESID 91 (L): CA 56.042 56.042 55.998 0.044 RESID 91 (L): CB 37.705 37.705 39.085 -1.380 RESID 91 (L): H 8.704 8.704 7.729 0.975 RESID 92 (T): N 115.529 115.529 114.372 1.157 RESID 92 (T): HA 4.254 4.254 4.406 -0.152 RESID 92 (T): C 173.425 173.425 173.142 0.283 RESID 92 (T): CA 62.617 62.617 62.588 0.029 RESID 92 (T): CB 69.096 69.096 69.495 -0.398 RESID 92 (T): H 7.704 7.704 7.687 0.017 RESID 93 (A): N 130.459 130.459 131.350 -0.891 RESID 93 (A): HA 5.687 5.687 5.362 0.325 RESID 93 (A): C 177.201 177.201 175.418 1.783 RESID 93 (A): CA 50.262 50.262 49.561 0.701 RESID 93 (A): CB 21.810 21.810 22.064 -0.254 RESID 93 (A): H 9.002 9.002 8.426 0.576 RESID 94 (V): N 117.872 117.872 120.599 -2.727 RESID 94 (V): HA 4.904 4.904 4.740 0.164 RESID 94 (V): C 173.613 173.613 173.809 -0.196 RESID 94 (V): CA 59.679 59.679 61.353 -1.674 RESID 94 (V): CB 36.036 36.036 36.419 -0.383 RESID 94 (V): H 8.833 8.833 8.202 0.631 RESID 95 (V): N 121.842 121.842 127.814 -5.972 RESID 95 (V): HA 5.253 5.253 4.908 0.345 RESID 95 (V): C 174.552 174.552 173.632 0.920 RESID 95 (V): CA 57.942 57.942 58.429 -0.487 RESID 95 (V): CB 34.900 34.900 34.139 0.761 RESID 95 (V): H 9.286 9.286 8.711 0.575 RESID 96 (C): N 126.839 126.839 124.361 2.478 RESID 96 (C): HA 5.423 5.423 4.982 0.441 RESID 96 (C): C 174.135 174.135 175.487 -1.352 RESID 96 (C): CA 54.269 54.269 57.978 -3.709 RESID 96 (C): CB 46.455 46.455 30.907 15.548 RESID 96 (C): H 9.452 9.452 9.007 0.445 RESID 97 (G): N 109.718 109.718 108.256 1.462 RESID 97 (G): C 172.639 172.639 172.905 -0.266 RESID 97 (G): CA 46.388 46.388 45.262 1.126 RESID 97 (G): H 8.355 8.355 8.740 -0.385 RESID 98 (K): N 114.844 114.844 119.283 -4.439 RESID 98 (K): HA 4.744 4.744 4.684 0.060 RESID 98 (K): C 174.051 174.051 174.185 -0.134 RESID 98 (K): CA 54.336 54.336 55.280 -0.944 RESID 98 (K): CB 35.528 35.528 35.439 0.089 RESID 98 (K): H 7.632 7.632 7.939 -0.307 RESID 99 (M): N 124.801 124.801 127.305 -2.504 RESID 99 (M): HA 5.017 5.017 4.784 0.233 RESID 99 (M): C 176.337 176.337 174.676 1.661 RESID 99 (M): CA 54.803 54.803 55.090 -0.287 RESID 99 (M): CB 34.646 34.646 34.312 0.334 RESID 99 (M): H 8.759 8.759 8.883 -0.124 RESID 100 (K): N 126.252 126.252 125.719 0.533 RESID 100 (K): HA 4.376 4.376 4.340 0.036 RESID 100 (K): C 177.222 177.222 177.292 -0.070 RESID 100 (K): CA 56.455 56.455 57.691 -1.236 RESID 100 (K): CB 32.429 32.429 33.016 -0.586 RESID 100 (K): H 8.602 8.602 8.075 0.527 RESID 101 (G): N 108.944 108.944 106.219 2.725 RESID 101 (G): C 173.613 173.613 174.334 -0.721 RESID 101 (G): CA 44.585 44.585 44.515 0.070 RESID 101 (G): H 8.385 8.385 7.716 0.669 RESID 102 (K): N 118.594 118.594 120.668 -2.074 RESID 102 (K): HA 4.414 4.414 4.078 0.336 RESID 102 (K): C 176.867 176.867 176.484 0.383 RESID 102 (K): CA 55.872 55.872 57.725 -1.853 RESID 102 (K): CB 33.023 33.023 31.536 1.487 RESID 102 (K): H 8.436 8.436 8.397 0.039 RESID 103 (G): N 110.581 110.581 108.949 1.632 RESID 103 (G): C 171.631 171.631 173.135 -1.504 RESID 103 (G): CA 45.920 45.920 44.421 1.499 RESID 103 (G): H 8.443 8.443 8.095 0.348 RESID 104 (S): N 113.710 113.710 116.166 -2.456 RESID 104 (S): HA 4.697 4.697 4.821 -0.124 RESID 104 (S): C 174.680 174.680 174.110 0.570 RESID 104 (S): CA 57.331 57.331 57.333 -0.002 RESID 104 (S): CB 66.178 66.178 66.645 -0.467 RESID 104 (S): H 8.535 8.535 8.275 0.260 RESID 105 (C): N 118.835 118.835 121.996 -3.161 RESID 105 (C): HA 4.612 4.612 4.367 0.245 RESID 105 (C): C 176.502 176.502 176.120 0.382 RESID 105 (C): CA 57.136 57.136 59.497 -2.361 RESID 105 (C): CB 40.412 40.412 27.154 13.258 RESID 105 (C): H 10.009 10.009 9.039 0.970 RESID 106 (T): N 107.957 107.957 114.622 -6.665 RESID 106 (T): HA 4.574 4.574 3.887 0.687 RESID 106 (T): C 175.178 175.178 173.462 1.716 RESID 106 (T): CA 61.014 61.014 64.400 -3.386 RESID 106 (T): CB 68.495 68.495 67.734 0.761 RESID 106 (T): H 8.030 8.030 8.747 -0.717 RESID 107 (D): N 120.763 120.763 118.703 2.060 RESID 107 (D): HA 4.320 4.320 4.743 -0.423 RESID 107 (D): C 177.264 177.264 175.836 1.428 RESID 107 (D): CA 55.004 55.004 54.737 0.267 RESID 107 (D): CB 40.844 40.844 43.717 -2.873 RESID 107 (D): H 7.531 7.531 7.906 -0.375 RESID 108 (G): N 108.602 108.602 109.653 -1.051 RESID 108 (G): C 174.698 174.698 172.892 1.806 RESID 108 (G): CA 45.653 45.653 45.362 0.291 RESID 108 (G): H 8.591 8.591 7.943 0.648 RESID 109 (E): N 120.191 120.191 121.528 -1.337 RESID 109 (E): HA 4.452 4.452 4.391 0.061 RESID 109 (E): C 176.472 176.472 175.550 0.922 RESID 109 (E): CA 55.678 55.678 56.381 -0.703 RESID 109 (E): CB 30.884 30.884 30.439 0.445 RESID 109 (E): H 8.292 8.292 8.221 0.071 RESID 110 (E): N 116.857 116.857 117.641 -0.784 RESID 110 (E): HA 4.216 4.216 4.263 -0.047 RESID 110 (E): C 176.381 176.381 174.751 1.630 RESID 110 (E): CA 57.136 57.136 56.333 0.803 RESID 110 (E): CB 31.273 31.273 30.522 0.751 RESID 110 (E): H 9.028 9.028 8.400 0.628 RESID 111 (I): N 109.164 109.164 114.095 -4.931 RESID 111 (I): HA 4.835 4.835 4.918 -0.083 RESID 111 (I): C 176.868 176.868 174.250 2.618 RESID 111 (I): CA 59.142 59.142 59.490 -0.348 RESID 111 (I): CB 43.115 43.115 41.692 1.423 RESID 111 (I): H 7.022 7.022 7.295 -0.273 RESID 112 (F): N 118.509 118.509 123.331 -4.822 RESID 112 (F): HA 5.112 5.112 4.885 0.227 RESID 112 (F): C 174.171 174.171 173.533 0.638 RESID 112 (F): CA 57.791 57.791 55.841 1.950 RESID 112 (F): CB 42.859 42.859 39.590 3.269 RESID 112 (F): H 8.605 8.605 8.079 0.526 RESID 113 (R): N 119.908 119.908 122.558 -2.650 RESID 113 (R): HA 4.772 4.772 4.415 0.357 RESID 113 (R): C 176.930 176.930 174.546 2.384 RESID 113 (R): CA 55.404 55.404 54.918 0.486 RESID 113 (R): CB 33.431 33.431 32.331 1.099 RESID 113 (R): H 9.352 9.352 7.610 1.742 RESID 114 (G): N 109.477 109.477 113.119 -3.642 RESID 114 (G): C 173.738 173.738 172.436 1.302 RESID 114 (G): CA 44.451 44.451 45.083 -0.632 RESID 114 (G): H 8.467 8.467 8.420 0.047 RESID 115 (N): N 119.193 119.193 121.134 -1.941 RESID 115 (N): HA 4.734 4.734 4.973 -0.239 RESID 115 (N): C 173.530 173.530 173.690 -0.160 RESID 115 (N): CA 52.733 52.733 52.402 0.331 RESID 115 (N): CB 39.642 39.642 40.930 -1.288 RESID 115 (N): H 8.523 8.523 8.479 0.044 RESID 116 (D): N 120.602 120.602 123.068 -2.466 RESID 116 (D): HA 5.083 5.083 4.942 0.141 RESID 116 (D): C 174.030 174.030 174.511 -0.481 RESID 116 (D): CA 54.269 54.269 52.921 1.348 RESID 116 (D): CB 43.983 43.983 42.543 1.440 RESID 116 (D): H 8.098 8.098 8.530 -0.432 RESID 117 (A): N 123.146 123.146 121.600 1.546 RESID 117 (A): HA 4.716 4.716 4.517 0.199 RESID 117 (A): C 175.345 175.345 176.077 -0.732 RESID 117 (A): CA 50.462 50.462 50.754 -0.292 RESID 117 (A): CB 23.145 23.145 21.701 1.444 RESID 117 (A): H 8.979 8.979 8.325 0.654 RESID 118 (E): N 115.917 115.917 115.879 0.038 RESID 118 (E): HA 3.895 3.895 3.993 -0.098 RESID 118 (E): C 177.181 177.181 174.795 2.386 RESID 118 (E): CA 56.358 56.358 57.410 -1.052 RESID 118 (E): CB 26.752 26.752 27.232 -0.480 RESID 118 (E): H 8.829 8.829 8.756 0.073 RESID 119 (C): N 119.476 119.476 116.735 2.741 RESID 119 (C): HA 5.470 5.470 5.386 0.084 RESID 119 (C): C 174.738 174.738 174.609 0.129 RESID 119 (C): CA 56.164 56.164 57.172 -1.008 RESID 119 (C): CB 44.458 44.458 31.450 13.008 RESID 119 (C): H 8.671 8.671 8.147 0.524 RESID 120 (R): N 123.444 123.444 121.774 1.670 RESID 120 (R): HA 4.925 4.925 5.014 -0.089 RESID 120 (R): C 172.028 172.028 173.197 -1.169 RESID 120 (R): CA 53.668 53.668 53.049 0.619 RESID 120 (R): CB 31.561 31.561 30.686 0.875 RESID 120 (R): H 9.238 9.238 9.176 0.062 RESID 121 (P): HA 4.546 4.546 4.711 -0.165 RESID 121 (P): C 176.138 176.138 175.473 0.665 RESID 121 (P): CA 64.020 64.020 63.113 0.907 RESID 121 (P): CB 32.162 32.162 31.982 0.180 RESID 122 (F): N 124.392 124.392 125.681 -1.289 RESID 122 (F): HA 4.706 4.706 4.770 -0.064 RESID 122 (F): C 175.032 175.032 174.342 0.690 RESID 122 (F): CA 57.408 57.408 56.230 1.178 RESID 122 (F): CB 40.377 40.377 42.591 -2.214 RESID 122 (F): H 8.335 8.335 8.781 -0.446 RESID 123 (T): N 118.912 118.912 114.255 4.657 RESID 123 (T): HA 4.140 4.140 4.568 -0.428 RESID 123 (T): C 173.071 173.071 174.005 -0.934 RESID 123 (T): CA 60.948 60.948 60.086 0.862 RESID 123 (T): CB 69.430 69.430 69.588 -0.158 RESID 123 (T): H 8.146 8.146 7.898 0.248 N HA C CA CB H RESID 8 (S): 0.713 -0.355 0.523 1.660 -0.089 0.145 RESID 9 (A): -1.597 -0.074 -0.296 0.754 -1.079 0.468 RESID 10 (N): 3.048 -0.046 0.110 -0.291 2.562 -0.015 RESID 11 (L): 5.042 0.735 0.766 1.382 1.139 0.575 RESID 12 (R): -0.444 0.021 0.864 2.192 1.124 -0.063 RESID 13 (A): 1.543 0.015 1.427 -0.149 -0.269 0.234 RESID 14 (A): 1.289 -0.200 -0.278 0.956 -0.689 0.664 RESID 15 (H): 1.040 -0.453 -0.558 0.018 1.713 -0.296 RESID 16 (A): 0.064 -0.478 1.845 1.509 -1.023 0.402 RESID 17 (A): -1.627 0.067 0.811 -0.329 1.668 0.202 RESID 18 (L): 1.965 -0.272 -0.608 1.405 0.836 -0.025 RESID 19 (L): -2.246 -0.304 1.118 -0.594 0.390 0.444 RESID 20 (E): 1.748 0.002 1.287 0.262 -0.203 -0.803 RESID 21 (N): 1.126 -0.178 0.284 -0.124 1.621 -0.017 RESID 22 (A): 1.473 -0.271 -0.553 0.204 -0.397 0.478 RESID 23 (R): 2.920 0.045 1.409 0.740 -0.156 -0.266 RESID 24 (F): 0.832 -0.293 -0.537 0.020 -1.073 -0.022 RESID 25 (M): 2.306 -0.364 0.986 -0.051 -1.875 -0.768 RESID 26 (E): 0.357 -0.049 0.053 0.520 0.286 -0.010 RESID 27 (Q): 1.848 -0.112 0.092 0.236 -1.001 -0.214 RESID 28 (F): 2.882 -0.205 0.305 0.614 0.219 0.208 RESID 29 (Y): 2.132 -0.438 2.055 -0.316 -0.054 0.536 RESID 30 (A): 1.102 -0.106 -3.758 0.603 -0.449 0.295 RESID 31 (K): -0.737 -0.048 0.579 -0.076 -0.219 -0.825 RESID 32 (K): 0.067 -0.153 1.121 -0.409 -0.643 0.375 RESID 33 (G): 3.315 ----- -1.698 -0.039 ----- 0.639 RESID 34 (S): -4.072 -1.095 -0.675 -1.529 -1.404 -1.089 RESID 35 (F): -0.609 0.308 -3.109 0.946 0.526 0.519 RESID 36 (K): -5.384 -0.016 0.310 -0.501 -0.534 0.265 RESID 37 (L): 5.852 -0.266 1.072 2.807 1.329 0.089 RESID 38 (T): -4.069 0.078 0.931 -1.810 0.852 0.580 RESID 39 (S): -11.382 -0.379 0.293 0.881 -0.013 -0.159 RESID 40 (T): 17.246 0.736 1.766 -2.117 1.880 -0.816 RESID 41 (K): 5.553 0.120 0.698 1.126 1.082 -0.312 RESID 42 (W): 1.932 0.014 -1.292 1.435 0.095 -0.041 RESID 43 (P): ----- 0.012 -1.120 -0.156 -0.111 ----- RESID 44 (E): -2.054 -0.171 -0.724 -0.120 -1.091 -0.272 RESID 45 (L): 2.415 -0.734 0.687 -1.016 -0.263 0.232 RESID 46 (P): ----- -0.065 1.588 0.339 -0.670 ----- RESID 47 (V): 0.762 0.262 0.115 -0.273 -0.430 -0.267 RESID 48 (K): 1.033 -0.354 0.911 0.942 0.178 0.294 RESID 49 (E): 0.322 0.583 0.239 -0.530 1.691 -0.199 RESID 50 (A): -4.075 -0.108 1.234 0.000 3.038 -0.038 RESID 51 (G): 4.303 ----- -0.814 1.761 ----- 1.080 RESID 52 (G): -2.953 ----- 1.217 0.787 ----- 0.322 RESID 53 (F): 0.714 -0.408 1.423 2.142 -1.885 0.638 RESID 54 (C): -1.285 0.583 -0.259 -0.996 15.399 0.616 RESID 55 (I): -3.387 0.459 -0.460 0.176 -0.337 -0.390 RESID 56 (R): 0.765 -0.079 0.699 -0.822 1.461 0.880 RESID 57 (M): -0.606 0.187 -0.256 -1.141 -1.755 0.298 RESID 58 (S): -3.151 0.784 0.879 -3.929 -0.078 0.040 RESID 59 (G): 8.569 ----- -1.601 -1.420 ----- 0.748 RESID 60 (Q): 2.619 -0.090 0.284 -0.234 -0.482 0.243 RESID 61 (A): 2.905 -0.526 -0.776 0.504 -1.780 0.274 RESID 62 (K): -4.101 -0.052 0.182 0.633 -0.248 0.222 RESID 63 (G): -2.024 ----- 1.051 0.374 ----- -0.387 RESID 64 (I): -0.238 -0.022 -0.429 0.789 -2.233 -0.301 RESID 65 (L): 3.715 0.064 2.317 -1.003 0.796 -0.296 RESID 66 (E): -3.758 -0.458 0.855 1.344 -2.810 0.153 RESID 67 (G): -3.264 ----- 0.178 0.502 ----- 0.635 RESID 68 (K): -1.844 0.280 1.156 -0.361 0.556 0.054 RESID 69 (F): -8.639 -0.050 -1.695 3.858 1.026 -0.202 RESID 70 (T): -2.479 -0.165 -0.144 0.712 -0.603 -0.095 RESID 71 (L): 4.971 -0.237 ----- 0.259 1.031 1.207 RESID 72 (K): 0.546 0.397 -3.027 -0.036 3.501 1.177 RESID 73 (A): -0.465 0.435 -0.611 -0.714 -0.322 0.321 RESID 74 (V): 2.792 0.065 -0.755 0.864 -0.602 0.018 RESID 75 (A): 3.708 0.234 -1.270 1.175 0.622 1.691 RESID 76 (L): -3.966 -0.279 0.202 1.037 -0.248 -0.598 RESID 77 (D): 0.116 0.026 -0.753 -2.227 -0.107 -0.476 RESID 78 (R): 2.987 -0.009 0.930 -1.016 0.419 1.208 RESID 79 (E): -0.654 -0.024 0.761 -0.097 -0.119 -0.423 RESID 80 (A): 1.582 -0.338 1.343 0.208 -1.384 -0.888 RESID 81 (E): -2.475 -0.082 -3.814 -0.650 1.744 -0.140 RESID 82 (P): ----- 0.522 0.923 -1.379 0.966 ----- RESID 83 (R): 0.364 0.086 1.036 -0.117 0.477 0.825 RESID 84 (V): -7.207 -0.033 0.142 -1.488 -0.426 -0.115 RESID 85 (L): -0.469 0.156 1.344 -0.243 0.345 -0.822 RESID 86 (R): -2.029 0.143 1.516 -0.634 1.306 0.646 RESID 87 (L): -1.724 0.063 -0.030 1.060 1.938 0.746 RESID 88 (N): 1.441 -0.067 -0.031 -0.930 0.382 -0.896 RESID 89 (E): -4.120 -0.887 -0.121 -0.671 -0.966 -0.820 RESID 90 (S): 2.963 0.035 -0.677 0.444 0.814 -0.622 RESID 91 (L): -2.428 -0.307 0.343 0.044 -1.380 0.975 RESID 92 (T): 1.157 -0.152 0.283 0.029 -0.398 0.017 RESID 93 (A): -0.891 0.325 1.783 0.701 -0.254 0.576 RESID 94 (V): -2.727 0.164 -0.196 -1.674 -0.383 0.631 RESID 95 (V): -5.972 0.345 0.920 -0.487 0.761 0.575 RESID 96 (C): 2.478 0.441 -1.352 -3.709 15.548 0.445 RESID 97 (G): 1.462 ----- -0.266 1.126 ----- -0.385 RESID 98 (K): -4.439 0.060 -0.134 -0.944 0.089 -0.307 RESID 99 (M): -2.504 0.233 1.661 -0.287 0.334 -0.124 RESID 100 (K): 0.533 0.036 -0.070 -1.236 -0.586 0.527 RESID 101 (G): 2.725 ----- -0.721 0.070 ----- 0.669 RESID 102 (K): -2.074 0.336 0.383 -1.853 1.487 0.039 RESID 103 (G): 1.632 ----- -1.504 1.499 ----- 0.348 RESID 104 (S): -2.456 -0.124 0.570 -0.002 -0.467 0.260 RESID 105 (C): -3.161 0.245 0.382 -2.361 13.258 0.970 RESID 106 (T): -6.665 0.687 1.716 -3.386 0.761 -0.717 RESID 107 (D): 2.060 -0.423 1.428 0.267 -2.873 -0.375 RESID 108 (G): -1.051 ----- 1.806 0.291 ----- 0.648 RESID 109 (E): -1.337 0.061 0.922 -0.703 0.445 0.071 RESID 110 (E): -0.784 -0.047 1.630 0.803 0.751 0.628 RESID 111 (I): -4.931 -0.083 2.618 -0.348 1.423 -0.273 RESID 112 (F): -4.822 0.227 0.638 1.950 3.269 0.526 RESID 113 (R): -2.650 0.357 2.384 0.486 1.099 1.742 RESID 114 (G): -3.642 ----- 1.302 -0.632 ----- 0.047 RESID 115 (N): -1.941 -0.239 -0.160 0.331 -1.288 0.044 RESID 116 (D): -2.466 0.141 -0.481 1.348 1.440 -0.432 RESID 117 (A): 1.546 0.199 -0.732 -0.292 1.444 0.654 RESID 118 (E): 0.038 -0.098 2.386 -1.052 -0.480 0.073 RESID 119 (C): 2.741 0.084 0.129 -1.008 13.008 0.524 RESID 120 (R): 1.670 -0.089 -1.169 0.619 0.875 0.062 RESID 121 (P): ----- -0.165 0.665 0.907 0.180 ----- RESID 122 (F): -1.289 -0.064 0.690 1.178 -2.214 -0.446 RESID 123 (T): 4.657 -0.428 -0.934 0.862 -0.158 0.248 DATA CS_STAT_INFO N RMS: 3.556 ppm Count: 113 Average Difference: 0.172 +/- 3.567 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 128 Average Difference: 0.014 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.226 ppm Count: 116 Average Difference: -0.263 +/- 1.203 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 117 Average Difference: -0.029 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 3.029 ppm Count: 106 Average Difference: -0.659 +/- 2.971 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 113 Average Difference: -0.143 +/- 0.547 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 7 (R): N 122.494 122.494 121.759 0.735 RESID 7 (R): HA 4.350 4.350 4.510 -0.160 RESID 7 (R): C 177.037 177.037 175.551 1.486 RESID 7 (R): CA 56.724 56.724 56.323 0.401 RESID 7 (R): CB 30.881 30.881 31.335 -0.454 RESID 7 (R): H 8.649 8.649 8.204 0.445 RESID 8 (S): N 117.535 117.535 114.838 2.697 RESID 8 (S): HA 4.384 4.384 4.179 0.205 RESID 8 (S): C 174.613 174.613 173.425 1.188 RESID 8 (S): CA 59.412 59.412 58.458 0.954 RESID 8 (S): CB 63.686 63.686 62.374 1.312 RESID 8 (S): H 8.522 8.522 8.348 0.174 RESID 9 (A): N 126.336 126.336 124.694 1.642 RESID 9 (A): HA 4.465 4.465 4.446 0.019 RESID 9 (A): C 178.349 178.349 178.882 -0.533 RESID 9 (A): CA 53.067 53.067 52.282 0.785 RESID 9 (A): CB 18.914 18.914 20.133 -1.219 RESID 9 (A): H 8.415 8.415 8.127 0.288 RESID 10 (N): N 121.438 121.438 118.658 2.780 RESID 10 (N): HA 4.686 4.686 4.731 -0.045 RESID 10 (N): C 175.571 175.571 175.826 -0.255 RESID 10 (N): CA 53.247 53.247 53.487 -0.240 RESID 10 (N): CB 39.125 39.125 37.452 1.673 RESID 10 (N): H 9.263 9.263 9.211 0.052 RESID 11 (L): N 125.021 125.021 120.835 4.186 RESID 11 (L): HA 3.621 3.621 2.882 0.739 RESID 11 (L): C 178.567 178.567 177.795 0.772 RESID 11 (L): CA 58.886 58.886 57.513 1.373 RESID 11 (L): CB 42.260 42.260 41.143 1.117 RESID 11 (L): H 8.560 8.560 7.888 0.672 RESID 12 (R): N 117.977 117.977 117.991 -0.014 RESID 12 (R): HA 4.134 4.134 4.114 0.020 RESID 12 (R): C 179.350 179.350 178.556 0.794 RESID 12 (R): CA 60.347 60.347 57.972 2.374 RESID 12 (R): CB 29.691 29.691 28.642 1.049 RESID 12 (R): H 8.114 8.114 8.235 -0.121 RESID 13 (A): N 123.280 123.280 121.478 1.802 RESID 13 (A): HA 4.213 4.213 4.270 -0.057 RESID 13 (A): C 180.957 180.957 179.346 1.611 RESID 13 (A): CA 54.402 54.402 54.433 -0.031 RESID 13 (A): CB 17.869 17.869 18.319 -0.450 RESID 13 (A): H 7.871 7.871 7.776 0.095 RESID 14 (A): N 122.111 122.111 121.128 0.983 RESID 14 (A): HA 3.705 3.705 3.921 -0.216 RESID 14 (A): C 178.578 178.578 178.841 -0.263 RESID 14 (A): CA 55.404 55.404 54.383 1.022 RESID 14 (A): CB 17.260 17.260 17.990 -0.730 RESID 14 (A): H 7.930 7.930 7.249 0.681 RESID 15 (H): N 118.502 118.502 117.148 1.354 RESID 15 (H): HA 3.776 3.776 4.229 -0.453 RESID 15 (H): C 176.304 176.304 177.059 -0.755 RESID 15 (H): CA 60.031 60.031 60.001 0.030 RESID 15 (H): CB 31.370 31.370 29.844 1.526 RESID 15 (H): H 8.422 8.422 8.833 -0.411 RESID 16 (A): N 120.116 120.116 119.693 0.423 RESID 16 (A): HA 3.854 3.854 4.324 -0.470 RESID 16 (A): C 180.644 180.644 178.674 1.970 RESID 16 (A): CA 55.471 55.471 53.794 1.677 RESID 16 (A): CB 17.802 17.802 18.816 -1.014 RESID 16 (A): H 7.980 7.980 7.477 0.503 RESID 17 (A): N 121.281 121.281 123.399 -2.118 RESID 17 (A): HA 4.176 4.176 4.078 0.098 RESID 17 (A): C 180.122 180.122 179.101 1.021 RESID 17 (A): CA 54.469 54.469 54.855 -0.386 RESID 17 (A): CB 20.140 20.140 18.552 1.588 RESID 17 (A): H 7.465 7.465 7.464 0.001 RESID 18 (L): N 120.262 120.262 118.341 1.921 RESID 18 (L): HA 3.807 3.807 4.074 -0.267 RESID 18 (L): C 178.766 178.766 179.368 -0.602 RESID 18 (L): CA 58.744 58.744 57.382 1.362 RESID 18 (L): CB 40.711 40.711 39.847 0.864 RESID 18 (L): H 8.468 8.468 8.517 -0.049 RESID 19 (L): N 119.078 119.078 120.838 -1.760 RESID 19 (L): HA 3.862 3.862 4.161 -0.299 RESID 19 (L): C 179.517 179.517 178.331 1.186 RESID 19 (L): CA 58.009 58.009 58.319 -0.310 RESID 19 (L): CB 41.445 41.445 41.103 0.342 RESID 19 (L): H 8.029 8.029 7.493 0.536 RESID 20 (E): N 121.499 121.499 119.856 1.643 RESID 20 (E): HA 4.027 4.027 4.011 0.016 RESID 20 (E): C 180.289 180.289 179.285 1.004 RESID 20 (E): CA 59.879 59.879 59.964 -0.085 RESID 20 (E): CB 29.290 29.290 29.306 -0.016 RESID 20 (E): H 7.895 7.895 8.521 -0.626 RESID 21 (N): N 119.066 119.066 118.165 0.901 RESID 21 (N): HA 4.538 4.538 4.674 -0.136 RESID 21 (N): C 177.368 177.368 177.071 0.297 RESID 21 (N): CA 55.872 55.872 56.266 -0.394 RESID 21 (N): CB 40.444 40.444 38.823 1.621 RESID 21 (N): H 8.373 8.373 8.400 -0.027 RESID 22 (A): N 125.274 125.274 124.075 1.199 RESID 22 (A): HA 3.773 3.773 4.067 -0.294 RESID 22 (A): C 179.402 179.402 179.982 -0.580 RESID 22 (A): CA 55.471 55.471 55.236 0.235 RESID 22 (A): CB 18.220 18.220 18.658 -0.438 RESID 22 (A): H 8.886 8.886 8.477 0.409 RESID 23 (R): N 119.945 119.945 116.849 3.096 RESID 23 (R): HA 4.197 4.197 4.216 -0.019 RESID 23 (R): C 179.726 179.726 178.574 1.152 RESID 23 (R): CA 59.812 59.812 58.761 1.051 RESID 23 (R): CB 29.691 29.691 29.798 -0.107 RESID 23 (R): H 8.168 8.168 8.354 -0.186 RESID 24 (F): N 121.222 121.222 120.536 0.686 RESID 24 (F): HA 4.367 4.367 4.393 -0.026 RESID 24 (F): C 177.410 177.410 177.920 -0.510 RESID 24 (F): CA 61.348 61.348 61.580 -0.232 RESID 24 (F): CB 37.906 37.906 38.993 -1.087 RESID 24 (F): H 7.658 7.658 7.729 -0.071 RESID 25 (M): N 120.355 120.355 118.916 1.439 RESID 25 (M): HA 4.300 4.300 4.607 -0.307 RESID 25 (M): C 179.371 179.371 178.179 1.192 RESID 25 (M): CA 55.939 55.939 55.745 0.194 RESID 25 (M): CB 29.424 29.424 31.396 -1.972 RESID 25 (M): H 8.358 8.358 9.117 -0.759 RESID 26 (E): N 120.164 120.164 120.216 -0.052 RESID 26 (E): HA 4.338 4.338 4.283 0.055 RESID 26 (E): C 179.934 179.934 179.810 0.124 RESID 26 (E): CA 60.053 60.053 59.671 0.382 RESID 26 (E): CB 29.484 29.484 29.509 -0.025 RESID 26 (E): H 8.441 8.441 8.502 -0.061 RESID 27 (Q): N 121.309 121.309 118.615 2.694 RESID 27 (Q): HA 4.132 4.132 4.272 -0.140 RESID 27 (Q): C 178.307 178.307 178.206 0.101 RESID 27 (Q): CA 58.610 58.610 57.829 0.781 RESID 27 (Q): CB 28.088 28.088 28.768 -0.680 RESID 27 (Q): H 8.001 8.001 8.210 -0.209 RESID 28 (F): N 124.569 124.569 122.217 2.352 RESID 28 (F): HA 3.814 3.814 4.041 -0.227 RESID 28 (F): C 177.717 177.717 177.544 0.173 RESID 28 (F): CA 62.192 62.192 61.548 0.644 RESID 28 (F): CB 39.343 39.343 39.008 0.335 RESID 28 (F): H 8.760 8.760 8.424 0.336 RESID 29 (Y): N 121.726 121.726 119.861 1.865 RESID 29 (Y): HA 3.795 3.795 4.125 -0.330 RESID 29 (Y): C 179.079 179.079 176.887 2.192 RESID 29 (Y): CA 60.948 60.948 61.461 -0.513 RESID 29 (Y): CB 38.707 38.707 38.500 0.207 RESID 29 (Y): H 8.956 8.956 8.582 0.374 RESID 30 (A): N 121.142 121.142 120.198 0.944 RESID 30 (A): HA 4.048 4.048 4.088 -0.040 RESID 30 (A): C 174.781 174.781 178.492 -3.711 RESID 30 (A): CA 54.870 54.870 54.228 0.642 RESID 30 (A): CB 17.869 17.869 18.280 -0.411 RESID 30 (A): H 8.063 8.063 7.731 0.332 RESID 31 (K): N 114.745 114.745 115.673 -0.928 RESID 31 (K): HA 4.188 4.188 4.222 -0.034 RESID 31 (K): C 177.744 177.744 177.249 0.495 RESID 31 (K): CA 57.408 57.408 57.526 -0.117 RESID 31 (K): CB 33.175 33.175 33.405 -0.230 RESID 31 (K): H 7.172 7.172 7.991 -0.819 RESID 32 (K): N 117.388 117.388 117.106 0.282 RESID 32 (K): HA 4.113 4.113 4.242 -0.129 RESID 32 (K): C 177.747 177.747 176.702 1.045 RESID 32 (K): CA 55.805 55.805 56.161 -0.356 RESID 32 (K): CB 33.898 33.898 34.336 -0.438 RESID 32 (K): H 8.154 8.154 7.751 0.403 RESID 33 (G): N 109.017 109.017 106.004 3.013 RESID 33 (G): C 171.798 171.798 173.281 -1.483 RESID 33 (G): CA 44.651 44.651 44.679 -0.028 RESID 33 (G): H 8.945 8.945 8.224 0.721 RESID 34 (S): N 110.165 110.165 114.047 -3.882 RESID 34 (S): HA 4.136 4.136 5.203 -1.067 RESID 34 (S): C 172.862 172.862 173.501 -0.639 RESID 34 (S): CA 56.673 56.673 57.507 -0.834 RESID 34 (S): CB 64.621 64.621 66.487 -1.866 RESID 34 (S): H 6.756 6.756 7.817 -1.061 RESID 35 (F): N 121.132 121.132 121.060 0.072 RESID 35 (F): HA 5.114 5.114 4.773 0.341 RESID 35 (F): C 172.888 172.888 175.340 -2.452 RESID 35 (F): CA 59.260 59.260 58.751 0.509 RESID 35 (F): CB 40.488 40.488 40.119 0.369 RESID 35 (F): H 9.403 9.403 8.916 0.487 RESID 36 (K): N 114.841 114.841 120.557 -5.716 RESID 36 (K): HA 4.384 4.384 4.399 -0.015 RESID 36 (K): C 177.118 177.118 176.877 0.241 RESID 36 (K): CA 56.272 56.272 56.688 -0.416 RESID 36 (K): CB 33.097 33.097 33.446 -0.349 RESID 36 (K): H 8.536 8.536 8.078 0.458 RESID 37 (L): N 124.789 124.789 121.774 3.015 RESID 37 (L): HA 4.450 4.450 4.701 -0.251 RESID 37 (L): C 177.535 177.535 176.857 0.678 RESID 37 (L): CA 57.742 57.742 55.639 2.103 RESID 37 (L): CB 44.251 44.251 41.935 2.316 RESID 37 (L): H 8.503 8.503 8.429 0.074 RESID 38 (T): N 108.556 108.556 112.136 -3.580 RESID 38 (T): HA 4.619 4.619 4.492 0.127 RESID 38 (T): C 173.947 173.947 173.418 0.529 RESID 38 (T): CA 58.944 58.944 60.796 -1.852 RESID 38 (T): CB 71.818 71.818 70.091 1.727 RESID 38 (T): H 8.189 8.189 7.482 0.707 RESID 39 (S): N 110.757 110.757 118.133 -7.376 RESID 39 (S): HA 4.057 4.057 4.492 -0.435 RESID 39 (S): C 174.904 174.904 174.263 0.641 RESID 39 (S): CA 60.938 60.938 59.468 1.470 RESID 39 (S): CB 63.218 63.218 63.317 -0.099 RESID 39 (S): H 8.590 8.590 8.476 0.114 RESID 40 (T): N 129.807 129.807 113.017 16.790 RESID 40 (T): HA 4.453 4.453 3.779 0.674 RESID 40 (T): C 174.928 174.928 173.167 1.761 RESID 40 (T): CA 60.351 60.351 62.521 -2.170 RESID 40 (T): CB 69.910 69.910 68.028 1.883 RESID 40 (T): H 7.570 7.570 8.454 -0.884 RESID 41 (K): N 125.614 125.614 120.134 5.480 RESID 41 (K): HA 4.712 4.712 4.608 0.104 RESID 41 (K): C 174.907 174.907 174.439 0.468 RESID 41 (K): CA 55.738 55.738 54.499 1.239 RESID 41 (K): CB 37.042 37.042 36.016 1.026 RESID 41 (K): H 7.425 7.425 7.949 -0.524 RESID 42 (W): N 124.827 124.827 123.282 1.545 RESID 42 (W): HA 5.102 5.102 5.103 -0.001 RESID 42 (W): C 173.384 173.384 174.698 -1.314 RESID 42 (W): CA 54.402 54.402 52.865 1.537 RESID 42 (W): CB 29.891 29.891 29.577 0.314 RESID 42 (W): H 8.590 8.590 8.650 -0.060 RESID 43 (P): HA 4.447 4.447 4.484 -0.037 RESID 43 (P): C 174.990 174.990 175.880 -0.890 RESID 43 (P): CA 62.551 62.551 62.846 -0.295 RESID 43 (P): CB 32.095 32.095 32.504 -0.409 RESID 44 (E): N 120.080 120.080 124.142 -4.062 RESID 44 (E): HA 3.965 3.965 4.162 -0.197 RESID 44 (E): C 175.699 175.699 175.944 -0.245 RESID 44 (E): CA 56.206 56.206 56.424 -0.218 RESID 44 (E): CB 29.582 29.582 30.160 -0.578 RESID 44 (E): H 8.134 8.134 8.326 -0.192 RESID 45 (L): N 125.972 125.972 124.260 1.712 RESID 45 (L): HA 3.963 3.963 4.699 -0.736 RESID 45 (L): C 176.242 176.242 175.307 0.935 RESID 45 (L): CA 51.731 51.731 50.913 0.818 RESID 45 (L): CB 41.312 41.312 40.596 0.716 RESID 45 (L): H 8.363 8.363 8.094 0.269 RESID 46 (P): HA 4.174 4.174 4.160 0.014 RESID 46 (P): C 177.702 177.702 176.229 1.473 RESID 46 (P): CA 63.820 63.820 63.670 0.150 RESID 46 (P): CB 31.561 31.561 32.156 -0.595 RESID 47 (V): N 119.474 119.474 118.850 0.624 RESID 47 (V): HA 4.235 4.235 3.821 0.414 RESID 47 (V): C 175.178 175.178 175.847 -0.669 RESID 47 (V): CA 62.016 62.016 63.088 -1.072 RESID 47 (V): CB 32.148 32.148 32.773 -0.625 RESID 47 (V): H 7.836 7.836 8.106 -0.270 RESID 48 (K): N 124.385 124.385 124.215 0.170 RESID 48 (K): HA 4.309 4.309 4.654 -0.345 RESID 48 (K): C 176.534 176.534 175.205 1.329 RESID 48 (K): CA 57.141 57.141 55.813 1.328 RESID 48 (K): CB 33.832 33.832 33.463 0.369 RESID 48 (K): H 8.638 8.638 8.291 0.347 RESID 49 (E): N 118.262 118.262 117.568 0.694 RESID 49 (E): HA 5.231 5.231 4.614 0.617 RESID 49 (E): C 174.552 174.552 174.158 0.394 RESID 49 (E): CA 55.271 55.271 55.926 -0.655 RESID 49 (E): CB 33.297 33.297 32.497 0.800 RESID 49 (E): H 7.473 7.473 7.553 -0.080 RESID 50 (A): N 124.186 124.186 128.295 -4.109 RESID 50 (A): HA 4.451 4.451 4.550 -0.099 RESID 50 (A): C 177.890 177.890 176.607 1.283 RESID 50 (A): CA 53.133 53.133 53.204 -0.071 RESID 50 (A): CB 23.613 23.613 20.319 3.295 RESID 50 (A): H 8.902 8.902 8.961 -0.059 RESID 51 (G): N 109.041 109.041 104.919 4.122 RESID 51 (G): C 173.759 173.759 174.596 -0.837 RESID 51 (G): CA 47.657 47.657 45.872 1.785 RESID 51 (G): H 9.113 9.113 8.224 0.889 RESID 52 (G): N 104.272 104.272 107.413 -3.141 RESID 52 (G): C 174.156 174.156 172.995 1.161 RESID 52 (G): CA 45.520 45.520 44.685 0.835 RESID 52 (G): H 8.873 8.873 8.577 0.296 RESID 53 (F): N 120.324 120.324 119.665 0.659 RESID 53 (F): HA 5.157 5.157 5.511 -0.354 RESID 53 (F): C 175.574 175.574 174.188 1.386 RESID 53 (F): CA 56.940 56.940 54.850 2.090 RESID 53 (F): CB 41.379 41.379 43.288 -1.909 RESID 53 (F): H 8.278 8.278 7.717 0.561 RESID 54 (C): N 116.465 116.465 117.821 -1.356 RESID 54 (C): HA 5.660 5.660 5.051 0.609 RESID 54 (C): C 173.092 173.092 173.339 -0.247 RESID 54 (C): CA 54.997 54.997 56.046 -1.049 RESID 54 (C): CB 44.496 44.496 29.119 15.377 RESID 54 (C): H 9.911 9.911 9.300 0.611 RESID 55 (I): N 119.910 119.910 123.093 -3.183 RESID 55 (I): HA 5.311 5.311 5.004 0.307 RESID 55 (I): C 175.366 175.366 175.929 -0.563 RESID 55 (I): CA 60.480 60.480 60.278 0.202 RESID 55 (I): CB 40.699 40.699 41.124 -0.425 RESID 55 (I): H 7.971 7.971 8.467 -0.496 RESID 56 (R): N 122.445 122.445 120.682 1.763 RESID 56 (R): HA 4.621 4.621 4.716 -0.095 RESID 56 (R): C 174.948 174.948 174.159 0.789 RESID 56 (R): CA 53.467 53.467 53.800 -0.333 RESID 56 (R): CB 36.410 36.410 35.001 1.409 RESID 56 (R): H 8.927 8.927 7.977 0.950 RESID 57 (M): N 119.875 119.875 119.277 0.598 RESID 57 (M): HA 4.574 4.574 4.561 0.013 RESID 57 (M): C 175.845 175.845 175.781 0.064 RESID 57 (M): CA 55.204 55.204 55.327 -0.123 RESID 57 (M): CB 32.162 32.162 34.399 -2.237 RESID 57 (M): H 9.022 9.022 8.575 0.447 RESID 58 (S): N 114.338 114.338 117.799 -3.461 RESID 58 (S): HA 5.138 5.138 4.352 0.786 RESID 58 (S): C 175.866 175.866 175.114 0.752 RESID 58 (S): CA 56.084 56.084 60.046 -3.962 RESID 58 (S): CB 63.977 63.977 63.990 -0.013 RESID 58 (S): H 8.559 8.559 8.614 -0.055 RESID 59 (G): N 116.880 116.880 108.030 8.850 RESID 59 (G): C 172.257 172.257 173.839 -1.582 RESID 59 (G): CA 43.702 43.702 45.194 -1.492 RESID 59 (G): H 8.919 8.919 8.467 0.452 RESID 60 (Q): N 121.745 121.745 119.142 2.603 RESID 60 (Q): HA 4.391 4.391 4.432 -0.041 RESID 60 (Q): C 177.222 177.222 177.186 0.036 RESID 60 (Q): CA 56.005 56.005 56.205 -0.200 RESID 60 (Q): CB 28.842 28.842 29.165 -0.323 RESID 60 (Q): H 8.575 8.575 8.431 0.144 RESID 61 (A): N 128.305 128.305 126.136 2.169 RESID 61 (A): HA 3.399 3.399 3.937 -0.538 RESID 61 (A): C 178.704 178.704 179.380 -0.676 RESID 61 (A): CA 55.289 55.289 54.698 0.591 RESID 61 (A): CB 15.932 15.932 17.786 -1.854 RESID 61 (A): H 8.576 8.576 8.286 0.290 RESID 62 (K): N 114.337 114.337 117.870 -3.533 RESID 62 (K): HA 4.176 4.176 4.270 -0.094 RESID 62 (K): C 177.327 177.327 177.772 -0.445 RESID 62 (K): CA 58.076 58.076 57.854 0.222 RESID 62 (K): CB 32.295 32.295 32.359 -0.064 RESID 62 (K): H 8.272 8.272 8.115 0.157 RESID 63 (G): N 107.059 107.059 109.790 -2.731 RESID 63 (G): C 173.759 173.759 173.627 0.132 RESID 63 (G): CA 44.785 44.785 44.310 0.475 RESID 63 (G): H 7.813 7.813 8.115 -0.302 RESID 64 (I): N 122.496 122.496 121.850 0.646 RESID 64 (I): HA 4.456 4.456 4.370 0.086 RESID 64 (I): C 176.033 176.033 176.008 0.025 RESID 64 (I): CA 58.543 58.543 57.631 0.912 RESID 64 (I): CB 37.972 37.972 40.233 -2.261 RESID 64 (I): H 7.256 7.256 7.240 0.016 RESID 65 (L): N 128.858 128.858 122.122 6.736 RESID 65 (L): HA 4.253 4.253 4.149 0.104 RESID 65 (L): C 178.203 178.203 176.046 2.157 RESID 65 (L): CA 55.538 55.538 56.240 -0.702 RESID 65 (L): CB 42.536 42.536 42.153 0.383 RESID 65 (L): H 8.417 8.417 8.490 -0.073 RESID 66 (E): N 119.109 119.109 124.173 -5.064 RESID 66 (E): HA 4.241 4.241 4.653 -0.412 RESID 66 (E): C 177.436 177.436 176.395 1.041 RESID 66 (E): CA 57.258 57.258 56.074 1.184 RESID 66 (E): CB 29.099 29.099 31.906 -2.807 RESID 66 (E): H 8.590 8.590 8.423 0.167 RESID 67 (G): N 108.490 108.490 111.780 -3.290 RESID 67 (G): C 173.551 173.551 173.313 0.238 RESID 67 (G): CA 46.121 46.121 45.646 0.475 RESID 67 (G): H 9.498 9.498 8.841 0.657 RESID 68 (K): N 117.773 117.773 119.415 -1.642 RESID 68 (K): HA 4.796 4.796 4.431 0.365 RESID 68 (K): C 175.637 175.637 174.406 1.231 RESID 68 (K): CA 54.269 54.269 54.643 -0.374 RESID 68 (K): CB 35.702 35.702 35.110 0.592 RESID 68 (K): H 7.604 7.604 7.446 0.158 RESID 69 (F): N 114.518 114.518 123.087 -8.569 RESID 69 (F): HA 4.472 4.472 4.490 -0.018 RESID 69 (F): C 172.591 172.591 174.240 -1.649 RESID 69 (F): CA 59.078 59.078 55.476 3.602 RESID 69 (F): CB 40.377 40.377 39.387 0.990 RESID 69 (F): H 8.439 8.439 8.780 -0.341 RESID 70 (T): N 115.260 115.260 117.245 -1.985 RESID 70 (T): HA 4.602 4.602 4.790 -0.188 RESID 70 (T): C 172.508 172.508 172.931 -0.423 RESID 70 (T): CA 62.484 62.484 61.612 0.872 RESID 70 (T): CB 71.367 71.367 72.289 -0.922 RESID 70 (T): H 8.474 8.474 8.406 0.068 RESID 71 (L): N 128.144 128.144 123.307 4.837 RESID 71 (L): HA 4.508 4.508 4.681 -0.173 RESID 71 (L): CA 53.935 53.935 53.703 0.232 RESID 71 (L): CB 46.855 46.855 46.228 0.627 RESID 71 (L): H 9.284 9.284 8.158 1.126 RESID 72 (K): N 122.603 122.603 121.568 1.035 RESID 72 (K): HA 5.388 5.388 4.978 0.410 RESID 72 (K): C 171.972 171.972 174.870 -2.898 RESID 72 (K): CA 54.402 54.402 54.451 -0.049 RESID 72 (K): CB 38.592 38.592 35.400 3.192 RESID 72 (K): H 9.123 9.123 8.076 1.047 RESID 73 (A): N 128.927 128.927 128.930 -0.003 RESID 73 (A): HA 5.851 5.851 5.526 0.325 RESID 73 (A): C 175.324 175.324 175.889 -0.565 RESID 73 (A): CA 49.126 49.126 49.608 -0.482 RESID 73 (A): CB 21.476 21.476 22.145 -0.669 RESID 73 (A): H 9.178 9.178 8.921 0.257 RESID 74 (V): N 123.425 123.425 120.430 2.995 RESID 74 (V): HA 4.139 4.139 4.079 0.060 RESID 74 (V): C 173.425 173.425 174.157 -0.732 RESID 74 (V): CA 60.850 60.850 60.071 0.779 RESID 74 (V): CB 35.768 35.768 36.351 -0.583 RESID 74 (V): H 8.727 8.727 8.772 -0.045 RESID 75 (A): N 130.762 130.762 127.466 3.296 RESID 75 (A): HA 3.658 3.658 3.441 0.217 RESID 75 (A): C 177.327 177.327 178.634 -1.307 RESID 75 (A): CA 53.200 53.200 52.077 1.123 RESID 75 (A): CB 19.606 19.606 18.905 0.701 RESID 75 (A): H 9.164 9.164 7.631 1.533 RESID 76 (L): N 119.175 119.175 123.377 -4.202 RESID 76 (L): HA 3.794 3.794 4.048 -0.254 RESID 76 (L): C 178.036 178.036 177.784 0.252 RESID 76 (L): CA 58.276 58.276 57.348 0.928 RESID 76 (L): CB 41.846 41.846 42.085 -0.239 RESID 76 (L): H 8.269 8.269 8.876 -0.607 RESID 77 (D): N 115.777 115.777 115.555 0.222 RESID 77 (D): HA 4.796 4.796 4.769 0.027 RESID 77 (D): C 176.012 176.012 176.835 -0.823 RESID 77 (D): CA 51.731 51.731 53.899 -2.168 RESID 77 (D): CB 40.176 40.176 40.271 -0.095 RESID 77 (D): H 7.715 7.715 8.228 -0.513 RESID 78 (R): N 122.846 122.846 119.553 3.293 RESID 78 (R): HA 4.083 4.083 4.084 -0.001 RESID 78 (R): C 177.869 177.869 176.933 0.936 RESID 78 (R): CA 57.408 57.408 58.424 -1.016 RESID 78 (R): CB 29.624 29.624 29.134 0.490 RESID 78 (R): H 8.408 8.408 7.232 1.176 RESID 79 (E): N 118.091 118.091 118.855 -0.764 RESID 79 (E): HA 4.019 4.019 4.045 -0.026 RESID 79 (E): C 177.930 177.930 177.174 0.756 RESID 79 (E): CA 58.324 58.324 58.403 -0.079 RESID 79 (E): CB 29.134 29.134 29.229 -0.095 RESID 79 (E): H 7.888 7.888 8.294 -0.406 RESID 80 (A): N 120.528 120.528 118.948 1.580 RESID 80 (A): HA 4.102 4.102 4.430 -0.328 RESID 80 (A): C 178.142 178.142 176.664 1.478 RESID 80 (A): CA 53.067 53.067 52.672 0.395 RESID 80 (A): CB 19.272 19.272 20.567 -1.295 RESID 80 (A): H 7.175 7.175 8.060 -0.885 RESID 81 (E): N 115.377 115.377 118.441 -3.064 RESID 81 (E): HA 4.762 4.762 4.791 -0.029 RESID 81 (E): C 171.047 171.047 174.943 -3.896 RESID 81 (E): CA 52.198 52.198 52.560 -0.362 RESID 81 (E): CB 30.693 30.693 29.471 1.222 RESID 81 (E): H 7.457 7.457 7.405 0.052 RESID 82 (P): HA 4.697 4.697 4.165 0.532 RESID 82 (P): C 177.636 177.636 176.471 1.165 RESID 82 (P): CA 62.591 62.591 63.936 -1.345 RESID 82 (P): CB 32.832 32.832 31.783 1.049 RESID 83 (R): N 118.488 118.488 118.011 0.477 RESID 83 (R): HA 4.574 4.574 4.481 0.093 RESID 83 (R): C 176.870 176.870 175.855 1.015 RESID 83 (R): CA 57.044 57.044 56.978 0.066 RESID 83 (R): CB 31.176 31.176 30.634 0.542 RESID 83 (R): H 8.554 8.554 7.739 0.815 RESID 84 (V): N 111.376 111.376 120.051 -8.675 RESID 84 (V): HA 5.027 5.027 4.973 0.054 RESID 84 (V): C 174.302 174.302 174.364 -0.062 RESID 84 (V): CA 58.543 58.543 60.699 -2.156 RESID 84 (V): CB 34.690 34.690 34.752 -0.062 RESID 84 (V): H 8.304 8.304 8.431 -0.127 RESID 85 (L): N 122.000 122.000 122.650 -0.650 RESID 85 (L): HA 5.328 5.328 5.079 0.249 RESID 85 (L): C 175.491 175.491 174.530 0.961 RESID 85 (L): CA 52.866 52.866 53.167 -0.301 RESID 85 (L): CB 47.122 47.122 46.839 0.283 RESID 85 (L): H 8.095 8.095 8.849 -0.754 RESID 86 (R): N 119.409 119.409 121.061 -1.652 RESID 86 (R): HA 5.470 5.470 5.292 0.178 RESID 86 (R): C 174.928 174.928 173.689 1.239 RESID 86 (R): CA 54.202 54.202 54.905 -0.703 RESID 86 (R): CB 35.635 35.635 34.283 1.352 RESID 86 (R): H 8.851 8.851 8.068 0.783 RESID 87 (L): N 122.550 122.550 124.249 -1.699 RESID 87 (L): HA 5.074 5.074 4.981 0.093 RESID 87 (L): C 174.406 174.406 174.051 0.355 RESID 87 (L): CA 55.004 55.004 53.968 1.036 RESID 87 (L): CB 48.124 48.124 46.367 1.756 RESID 87 (L): H 8.798 8.798 8.083 0.715 RESID 88 (N): N 125.347 125.347 123.490 1.857 RESID 88 (N): HA 5.423 5.423 5.500 -0.077 RESID 88 (N): C 176.576 176.576 176.595 -0.019 RESID 88 (N): CA 50.863 50.863 51.753 -0.890 RESID 88 (N): CB 40.577 40.577 40.269 0.308 RESID 88 (N): H 7.376 7.376 8.404 -1.028 RESID 89 (E): N 114.953 114.953 119.387 -4.434 RESID 89 (E): HA 3.396 3.396 4.242 -0.846 RESID 89 (E): C 176.684 176.684 176.842 -0.158 RESID 89 (E): CA 58.540 58.540 59.208 -0.668 RESID 89 (E): CB 27.870 27.870 28.785 -0.915 RESID 89 (E): H 7.586 7.586 8.427 -0.841 RESID 90 (S): N 117.110 117.110 113.478 3.632 RESID 90 (S): HA 4.442 4.442 4.352 0.090 RESID 90 (S): C 174.051 174.051 175.136 -1.085 RESID 90 (S): CA 58.895 58.895 57.972 0.923 RESID 90 (S): CB 63.886 63.886 63.303 0.583 RESID 90 (S): H 7.385 7.385 7.860 -0.475 RESID 91 (L): N 116.559 116.559 118.810 -2.251 RESID 91 (L): HA 3.697 3.697 4.034 -0.337 RESID 91 (L): C 175.825 175.825 175.394 0.431 RESID 91 (L): CA 56.042 56.042 55.799 0.243 RESID 91 (L): CB 37.705 37.705 39.462 -1.757 RESID 91 (L): H 8.704 8.704 7.601 1.103 RESID 92 (T): N 115.529 115.529 114.408 1.121 RESID 92 (T): HA 4.254 4.254 4.424 -0.170 RESID 92 (T): C 173.425 173.425 173.320 0.105 RESID 92 (T): CA 62.617 62.617 62.979 -0.362 RESID 92 (T): CB 69.096 69.096 69.380 -0.284 RESID 92 (T): H 7.704 7.704 7.634 0.070 RESID 93 (A): N 130.459 130.459 131.040 -0.581 RESID 93 (A): HA 5.687 5.687 5.168 0.519 RESID 93 (A): C 177.201 177.201 175.427 1.774 RESID 93 (A): CA 50.262 50.262 49.640 0.622 RESID 93 (A): CB 21.810 21.810 22.015 -0.204 RESID 93 (A): H 9.002 9.002 8.533 0.469 RESID 94 (V): N 117.872 117.872 120.690 -2.818 RESID 94 (V): HA 4.904 4.904 4.851 0.053 RESID 94 (V): C 173.613 173.613 173.669 -0.056 RESID 94 (V): CA 59.679 59.679 60.759 -1.080 RESID 94 (V): CB 36.036 36.036 35.986 0.050 RESID 94 (V): H 8.833 8.833 8.293 0.540 RESID 95 (V): N 121.842 121.842 128.371 -6.529 RESID 95 (V): HA 5.253 5.253 4.836 0.417 RESID 95 (V): C 174.552 174.552 173.654 0.898 RESID 95 (V): CA 57.942 57.942 58.707 -0.765 RESID 95 (V): CB 34.900 34.900 33.768 1.132 RESID 95 (V): H 9.286 9.286 8.747 0.539 RESID 96 (C): N 126.839 126.839 124.463 2.376 RESID 96 (C): HA 5.423 5.423 5.039 0.384 RESID 96 (C): C 174.135 174.135 175.553 -1.418 RESID 96 (C): CA 54.269 54.269 57.964 -3.695 RESID 96 (C): CB 46.455 46.455 30.908 15.547 RESID 96 (C): H 9.452 9.452 9.052 0.400 RESID 97 (G): N 109.718 109.718 108.871 0.847 RESID 97 (G): C 172.639 172.639 173.281 -0.642 RESID 97 (G): CA 46.388 46.388 45.539 0.849 RESID 97 (G): H 8.355 8.355 8.684 -0.329 RESID 98 (K): N 114.844 114.844 119.616 -4.772 RESID 98 (K): HA 4.744 4.744 4.603 0.141 RESID 98 (K): C 174.051 174.051 174.335 -0.284 RESID 98 (K): CA 54.336 54.336 55.448 -1.112 RESID 98 (K): CB 35.528 35.528 35.889 -0.361 RESID 98 (K): H 7.632 7.632 7.893 -0.261 RESID 99 (M): N 124.801 124.801 127.291 -2.490 RESID 99 (M): HA 5.017 5.017 4.811 0.206 RESID 99 (M): C 176.337 176.337 174.669 1.668 RESID 99 (M): CA 54.803 54.803 54.924 -0.121 RESID 99 (M): CB 34.646 34.646 34.452 0.194 RESID 99 (M): H 8.759 8.759 8.823 -0.064 RESID 100 (K): N 126.252 126.252 125.659 0.593 RESID 100 (K): HA 4.376 4.376 4.336 0.040 RESID 100 (K): C 177.222 177.222 177.775 -0.553 RESID 100 (K): CA 56.455 56.455 57.758 -1.303 RESID 100 (K): CB 32.429 32.429 32.917 -0.488 RESID 100 (K): H 8.602 8.602 8.169 0.433 RESID 101 (G): N 108.944 108.944 106.222 2.722 RESID 101 (G): C 173.613 173.613 174.132 -0.519 RESID 101 (G): CA 44.585 44.585 44.562 0.023 RESID 101 (G): H 8.385 8.385 7.600 0.785 RESID 102 (K): N 118.594 118.594 119.729 -1.135 RESID 102 (K): HA 4.414 4.414 4.079 0.335 RESID 102 (K): C 176.867 176.867 176.315 0.552 RESID 102 (K): CA 55.872 55.872 57.776 -1.905 RESID 102 (K): CB 33.023 33.023 31.479 1.544 RESID 102 (K): H 8.436 8.436 8.242 0.194 RESID 103 (G): N 110.581 110.581 108.656 1.925 RESID 103 (G): C 171.631 171.631 172.714 -1.083 RESID 103 (G): CA 45.920 45.920 43.914 2.006 RESID 103 (G): H 8.443 8.443 8.243 0.200 RESID 104 (S): N 113.710 113.710 115.395 -1.685 RESID 104 (S): HA 4.697 4.697 4.831 -0.134 RESID 104 (S): C 174.680 174.680 174.116 0.564 RESID 104 (S): CA 57.331 57.331 57.021 0.310 RESID 104 (S): CB 66.178 66.178 66.793 -0.615 RESID 104 (S): H 8.535 8.535 8.156 0.379 RESID 105 (C): N 118.835 118.835 121.127 -2.292 RESID 105 (C): HA 4.612 4.612 4.480 0.132 RESID 105 (C): C 176.502 176.502 176.318 0.184 RESID 105 (C): CA 57.136 57.136 59.042 -1.906 RESID 105 (C): CB 40.412 40.412 27.309 13.103 RESID 105 (C): H 10.009 10.009 9.086 0.923 RESID 106 (T): N 107.957 107.957 115.081 -7.124 RESID 106 (T): HA 4.574 4.574 3.878 0.696 RESID 106 (T): C 175.178 175.178 174.001 1.177 RESID 106 (T): CA 61.014 61.014 64.283 -3.269 RESID 106 (T): CB 68.495 68.495 67.474 1.021 RESID 106 (T): H 8.030 8.030 8.771 -0.741 RESID 107 (D): N 120.763 120.763 119.101 1.662 RESID 107 (D): HA 4.320 4.320 4.747 -0.427 RESID 107 (D): C 177.264 177.264 175.038 2.226 RESID 107 (D): CA 55.004 55.004 54.708 0.296 RESID 107 (D): CB 40.844 40.844 42.962 -2.118 RESID 107 (D): H 7.531 7.531 7.850 -0.319 RESID 108 (G): N 108.602 108.602 110.707 -2.105 RESID 108 (G): C 174.698 174.698 173.152 1.546 RESID 108 (G): CA 45.653 45.653 45.498 0.155 RESID 108 (G): H 8.591 8.591 7.980 0.611 RESID 109 (E): N 120.191 120.191 120.248 -0.057 RESID 109 (E): HA 4.452 4.452 4.263 0.189 RESID 109 (E): C 176.472 176.472 176.009 0.463 RESID 109 (E): CA 55.678 55.678 56.633 -0.955 RESID 109 (E): CB 30.884 30.884 30.395 0.489 RESID 109 (E): H 8.292 8.292 7.773 0.519 RESID 110 (E): N 116.857 116.857 120.359 -3.502 RESID 110 (E): HA 4.216 4.216 4.290 -0.074 RESID 110 (E): C 176.381 176.381 174.662 1.719 RESID 110 (E): CA 57.136 57.136 56.559 0.577 RESID 110 (E): CB 31.273 31.273 30.961 0.312 RESID 110 (E): H 9.028 9.028 8.742 0.286 RESID 111 (I): N 109.164 109.164 114.246 -5.082 RESID 111 (I): HA 4.835 4.835 5.012 -0.177 RESID 111 (I): C 176.868 176.868 174.367 2.501 RESID 111 (I): CA 59.142 59.142 59.372 -0.230 RESID 111 (I): CB 43.115 43.115 41.854 1.261 RESID 111 (I): H 7.022 7.022 7.333 -0.311 RESID 112 (F): N 118.509 118.509 123.075 -4.566 RESID 112 (F): HA 5.112 5.112 4.864 0.248 RESID 112 (F): C 174.171 174.171 173.623 0.548 RESID 112 (F): CA 57.791 57.791 56.165 1.626 RESID 112 (F): CB 42.859 42.859 39.455 3.404 RESID 112 (F): H 8.605 8.605 8.221 0.384 RESID 113 (R): N 119.908 119.908 122.391 -2.483 RESID 113 (R): HA 4.772 4.772 4.428 0.344 RESID 113 (R): C 176.930 176.930 174.453 2.477 RESID 113 (R): CA 55.404 55.404 54.958 0.446 RESID 113 (R): CB 33.431 33.431 33.078 0.353 RESID 113 (R): H 9.352 9.352 7.477 1.875 RESID 114 (G): N 109.477 109.477 112.507 -3.030 RESID 114 (G): C 173.738 173.738 172.756 0.982 RESID 114 (G): CA 44.451 44.451 45.056 -0.605 RESID 114 (G): H 8.467 8.467 8.497 -0.030 RESID 115 (N): N 119.193 119.193 121.398 -2.205 RESID 115 (N): HA 4.734 4.734 4.813 -0.079 RESID 115 (N): C 173.530 173.530 172.640 0.890 RESID 115 (N): CA 52.733 52.733 52.431 0.302 RESID 115 (N): CB 39.642 39.642 40.338 -0.696 RESID 115 (N): H 8.523 8.523 8.342 0.181 RESID 116 (D): N 120.602 120.602 122.212 -1.610 RESID 116 (D): HA 5.083 5.083 5.197 -0.114 RESID 116 (D): C 174.030 174.030 174.254 -0.224 RESID 116 (D): CA 54.269 54.269 52.675 1.594 RESID 116 (D): CB 43.983 43.983 43.565 0.418 RESID 116 (D): H 8.098 8.098 8.305 -0.207 RESID 117 (A): N 123.146 123.146 121.966 1.180 RESID 117 (A): HA 4.716 4.716 4.614 0.102 RESID 117 (A): C 175.345 175.345 175.908 -0.563 RESID 117 (A): CA 50.462 50.462 50.461 0.001 RESID 117 (A): CB 23.145 23.145 21.737 1.408 RESID 117 (A): H 8.979 8.979 8.378 0.601 RESID 118 (E): N 115.917 115.917 116.017 -0.100 RESID 118 (E): HA 3.895 3.895 3.956 -0.061 RESID 118 (E): C 177.181 177.181 174.800 2.381 RESID 118 (E): CA 56.358 56.358 57.059 -0.701 RESID 118 (E): CB 26.752 26.752 27.672 -0.920 RESID 118 (E): H 8.829 8.829 8.825 0.004 RESID 119 (C): N 119.476 119.476 116.567 2.909 RESID 119 (C): HA 5.470 5.470 5.429 0.041 RESID 119 (C): C 174.738 174.738 174.592 0.146 RESID 119 (C): CA 56.164 56.164 57.055 -0.891 RESID 119 (C): CB 44.458 44.458 31.167 13.291 RESID 119 (C): H 8.671 8.671 8.176 0.495 RESID 120 (R): N 123.444 123.444 121.729 1.715 RESID 120 (R): HA 4.925 4.925 5.012 -0.087 RESID 120 (R): C 172.028 172.028 173.170 -1.142 RESID 120 (R): CA 53.668 53.668 53.096 0.572 RESID 120 (R): CB 31.561 31.561 30.709 0.853 RESID 120 (R): H 9.238 9.238 9.224 0.014 RESID 121 (P): HA 4.546 4.546 4.717 -0.171 RESID 121 (P): C 176.138 176.138 175.461 0.677 RESID 121 (P): CA 64.020 64.020 63.119 0.901 RESID 121 (P): CB 32.162 32.162 31.967 0.195 RESID 122 (F): N 124.392 124.392 125.330 -0.938 RESID 122 (F): HA 4.706 4.706 4.798 -0.092 RESID 122 (F): C 175.032 175.032 174.248 0.784 RESID 122 (F): CA 57.408 57.408 56.300 1.108 RESID 122 (F): CB 40.377 40.377 42.859 -2.482 RESID 122 (F): H 8.335 8.335 8.845 -0.510 RESID 123 (T): N 118.912 118.912 113.166 5.746 RESID 123 (T): HA 4.140 4.140 4.609 -0.469 RESID 123 (T): C 173.071 173.071 174.094 -1.023 RESID 123 (T): CA 60.948 60.948 59.803 1.145 RESID 123 (T): CB 69.430 69.430 69.811 -0.381 RESID 123 (T): H 8.146 8.146 7.938 0.208 N HA C CA CB H RESID 8 (S): 2.697 0.205 1.188 0.954 1.312 0.174 RESID 9 (A): 1.642 0.019 -0.533 0.785 -1.219 0.288 RESID 10 (N): 2.780 -0.045 -0.255 -0.240 1.673 0.052 RESID 11 (L): 4.186 0.739 0.772 1.373 1.117 0.672 RESID 12 (R): -0.014 0.020 0.794 2.374 1.049 -0.121 RESID 13 (A): 1.802 -0.057 1.611 -0.031 -0.450 0.095 RESID 14 (A): 0.983 -0.216 -0.263 1.022 -0.730 0.681 RESID 15 (H): 1.354 -0.453 -0.755 0.030 1.526 -0.411 RESID 16 (A): 0.423 -0.470 1.970 1.677 -1.014 0.503 RESID 17 (A): -2.118 0.098 1.021 -0.386 1.588 0.001 RESID 18 (L): 1.921 -0.267 -0.602 1.362 0.864 -0.049 RESID 19 (L): -1.760 -0.299 1.186 -0.310 0.342 0.536 RESID 20 (E): 1.643 0.016 1.004 -0.085 -0.016 -0.626 RESID 21 (N): 0.901 -0.136 0.297 -0.394 1.621 -0.027 RESID 22 (A): 1.199 -0.294 -0.580 0.235 -0.438 0.409 RESID 23 (R): 3.096 -0.019 1.152 1.051 -0.107 -0.186 RESID 24 (F): 0.686 -0.026 -0.510 -0.232 -1.087 -0.071 RESID 25 (M): 1.439 -0.307 1.192 0.194 -1.972 -0.759 RESID 26 (E): -0.052 0.055 0.124 0.382 -0.025 -0.061 RESID 27 (Q): 2.694 -0.140 0.101 0.781 -0.680 -0.209 RESID 28 (F): 2.352 -0.227 0.173 0.644 0.335 0.336 RESID 29 (Y): 1.865 -0.330 2.192 -0.513 0.207 0.374 RESID 30 (A): 0.944 -0.040 -3.711 0.642 -0.411 0.332 RESID 31 (K): -0.928 -0.034 0.495 -0.117 -0.230 -0.819 RESID 32 (K): 0.282 -0.129 1.045 -0.356 -0.438 0.403 RESID 33 (G): 3.013 ----- -1.483 -0.028 ----- 0.721 RESID 34 (S): -3.882 -1.067 -0.639 -0.834 -1.866 -1.061 RESID 35 (F): 0.072 0.341 -2.452 0.509 0.369 0.487 RESID 36 (K): -5.716 -0.015 0.241 -0.416 -0.349 0.458 RESID 37 (L): 3.015 -0.251 0.678 2.103 2.316 0.074 RESID 38 (T): -3.580 0.127 0.529 -1.852 1.727 0.707 RESID 39 (S): -7.376 -0.435 0.641 1.470 -0.099 0.114 RESID 40 (T): 16.790 0.674 1.761 -2.170 1.883 -0.884 RESID 41 (K): 5.480 0.104 0.468 1.239 1.026 -0.524 RESID 42 (W): 1.545 -0.001 -1.314 1.537 0.314 -0.060 RESID 43 (P): ----- -0.037 -0.890 -0.295 -0.409 ----- RESID 44 (E): -4.062 -0.197 -0.245 -0.218 -0.578 -0.192 RESID 45 (L): 1.712 -0.736 0.935 0.818 0.716 0.269 RESID 46 (P): ----- 0.014 1.473 0.150 -0.595 ----- RESID 47 (V): 0.624 0.414 -0.669 -1.072 -0.625 -0.270 RESID 48 (K): 0.170 -0.345 1.329 1.328 0.369 0.347 RESID 49 (E): 0.694 0.617 0.394 -0.655 0.800 -0.080 RESID 50 (A): -4.109 -0.099 1.283 -0.071 3.295 -0.059 RESID 51 (G): 4.122 ----- -0.837 1.785 ----- 0.889 RESID 52 (G): -3.141 ----- 1.161 0.835 ----- 0.296 RESID 53 (F): 0.659 -0.354 1.386 2.090 -1.909 0.561 RESID 54 (C): -1.356 0.609 -0.247 -1.049 15.377 0.611 RESID 55 (I): -3.183 0.307 -0.563 0.202 -0.425 -0.496 RESID 56 (R): 1.763 -0.095 0.789 -0.333 1.409 0.950 RESID 57 (M): 0.598 0.013 0.064 -0.123 -2.237 0.447 RESID 58 (S): -3.461 0.786 0.752 -3.962 -0.013 -0.055 RESID 59 (G): 8.850 ----- -1.582 -1.492 ----- 0.452 RESID 60 (Q): 2.603 -0.041 0.036 -0.200 -0.323 0.144 RESID 61 (A): 2.169 -0.538 -0.676 0.591 -1.854 0.290 RESID 62 (K): -3.533 -0.094 -0.445 0.222 -0.064 0.157 RESID 63 (G): -2.731 ----- 0.132 0.475 ----- -0.302 RESID 64 (I): 0.646 0.086 0.025 0.912 -2.261 0.016 RESID 65 (L): 6.736 0.104 2.157 -0.702 0.383 -0.073 RESID 66 (E): -5.064 -0.412 1.041 1.184 -2.807 0.167 RESID 67 (G): -3.290 ----- 0.238 0.475 ----- 0.657 RESID 68 (K): -1.642 0.365 1.231 -0.374 0.592 0.158 RESID 69 (F): -8.569 -0.018 -1.649 3.602 0.990 -0.341 RESID 70 (T): -1.985 -0.188 -0.423 0.872 -0.922 0.068 RESID 71 (L): 4.837 -0.173 ----- 0.232 0.627 1.126 RESID 72 (K): 1.035 0.410 -2.898 -0.049 3.192 1.047 RESID 73 (A): -0.003 0.325 -0.565 -0.482 -0.669 0.257 RESID 74 (V): 2.995 0.060 -0.732 0.779 -0.583 -0.045 RESID 75 (A): 3.296 0.217 -1.307 1.123 0.701 1.533 RESID 76 (L): -4.202 -0.254 0.252 0.928 -0.239 -0.607 RESID 77 (D): 0.222 0.027 -0.823 -2.168 -0.095 -0.513 RESID 78 (R): 3.293 -0.001 0.936 -1.016 0.490 1.176 RESID 79 (E): -0.764 -0.026 0.756 -0.079 -0.095 -0.406 RESID 80 (A): 1.580 -0.328 1.478 0.395 -1.295 -0.885 RESID 81 (E): -3.064 -0.029 -3.896 -0.362 1.222 0.052 RESID 82 (P): ----- 0.532 1.165 -1.345 1.049 ----- RESID 83 (R): 0.477 0.093 1.015 0.066 0.542 0.815 RESID 84 (V): -8.675 0.054 -0.062 -2.156 -0.062 -0.127 RESID 85 (L): -0.650 0.249 0.961 -0.301 0.283 -0.754 RESID 86 (R): -1.652 0.178 1.239 -0.703 1.352 0.783 RESID 87 (L): -1.699 0.093 0.355 1.036 1.756 0.715 RESID 88 (N): 1.857 -0.077 -0.019 -0.890 0.308 -1.028 RESID 89 (E): -4.434 -0.846 -0.158 -0.668 -0.915 -0.841 RESID 90 (S): 3.632 0.090 -1.085 0.923 0.583 -0.475 RESID 91 (L): -2.251 -0.337 0.431 0.243 -1.757 1.103 RESID 92 (T): 1.121 -0.170 0.105 -0.362 -0.284 0.070 RESID 93 (A): -0.581 0.519 1.774 0.622 -0.204 0.469 RESID 94 (V): -2.818 0.053 -0.056 -1.080 0.050 0.540 RESID 95 (V): -6.529 0.417 0.898 -0.765 1.132 0.539 RESID 96 (C): 2.376 0.384 -1.418 -3.695 15.547 0.400 RESID 97 (G): 0.847 ----- -0.642 0.849 ----- -0.329 RESID 98 (K): -4.772 0.141 -0.284 -1.112 -0.361 -0.261 RESID 99 (M): -2.490 0.206 1.668 -0.121 0.194 -0.064 RESID 100 (K): 0.593 0.040 -0.553 -1.303 -0.488 0.433 RESID 101 (G): 2.722 ----- -0.519 0.023 ----- 0.785 RESID 102 (K): -1.135 0.335 0.552 -1.905 1.544 0.194 RESID 103 (G): 1.925 ----- -1.083 2.006 ----- 0.200 RESID 104 (S): -1.685 -0.134 0.564 0.310 -0.615 0.379 RESID 105 (C): -2.292 0.132 0.184 -1.906 13.103 0.923 RESID 106 (T): -7.124 0.696 1.177 -3.269 1.021 -0.741 RESID 107 (D): 1.662 -0.427 2.226 0.296 -2.118 -0.319 RESID 108 (G): -2.105 ----- 1.546 0.155 ----- 0.611 RESID 109 (E): -0.057 0.189 0.463 -0.955 0.489 0.519 RESID 110 (E): -3.502 -0.074 1.719 0.577 0.312 0.286 RESID 111 (I): -5.082 -0.177 2.501 -0.230 1.261 -0.311 RESID 112 (F): -4.566 0.248 0.548 1.626 3.404 0.384 RESID 113 (R): -2.483 0.344 2.477 0.446 0.353 1.875 RESID 114 (G): -3.030 ----- 0.982 -0.605 ----- -0.030 RESID 115 (N): -2.205 -0.079 0.890 0.302 -0.696 0.181 RESID 116 (D): -1.610 -0.114 -0.224 1.594 0.418 -0.207 RESID 117 (A): 1.180 0.102 -0.563 0.001 1.408 0.601 RESID 118 (E): -0.100 -0.061 2.381 -0.701 -0.920 0.004 RESID 119 (C): 2.909 0.041 0.146 -0.891 13.291 0.495 RESID 120 (R): 1.715 -0.087 -1.142 0.572 0.853 0.014 RESID 121 (P): ----- -0.171 0.677 0.901 0.195 ----- RESID 122 (F): -0.938 -0.092 0.784 1.108 -2.482 -0.510 RESID 123 (T): 5.746 -0.469 -1.023 1.145 -0.381 0.208 DATA CS_STAT_INFO N RMS: 3.523 ppm Count: 113 Average Difference: 0.099 +/- 3.538 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 128 Average Difference: 0.002 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.195 ppm Count: 116 Average Difference: -0.250 +/- 1.173 ppm DATA CS_STAT_INFO CA RMS: 1.172 ppm Count: 117 Average Difference: -0.059 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 3.028 ppm Count: 106 Average Difference: -0.651 +/- 2.971 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 113 Average Difference: -0.149 +/- 0.537 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 7 (R): N 122.494 122.494 122.729 -0.235 RESID 7 (R): HA 4.350 4.350 4.627 -0.277 RESID 7 (R): C 177.037 177.037 175.480 1.557 RESID 7 (R): CA 56.724 56.724 55.684 1.040 RESID 7 (R): CB 30.881 30.881 29.891 0.990 RESID 7 (R): H 8.649 8.649 8.367 0.282 RESID 8 (S): N 117.535 117.535 118.034 -0.499 RESID 8 (S): HA 4.384 4.384 4.469 -0.085 RESID 8 (S): C 174.613 174.613 173.578 1.035 RESID 8 (S): CA 59.412 59.412 57.967 1.445 RESID 8 (S): CB 63.686 63.686 63.322 0.364 RESID 8 (S): H 8.522 8.522 7.929 0.593 RESID 9 (A): N 126.336 126.336 127.707 -1.371 RESID 9 (A): HA 4.465 4.465 4.464 0.001 RESID 9 (A): C 178.349 178.349 178.670 -0.321 RESID 9 (A): CA 53.067 53.067 52.335 0.732 RESID 9 (A): CB 18.914 18.914 19.956 -1.042 RESID 9 (A): H 8.415 8.415 7.612 0.803 RESID 10 (N): N 121.438 121.438 118.726 2.712 RESID 10 (N): HA 4.686 4.686 4.733 -0.047 RESID 10 (N): C 175.571 175.571 175.682 -0.111 RESID 10 (N): CA 53.247 53.247 53.517 -0.270 RESID 10 (N): CB 39.125 39.125 36.401 2.724 RESID 10 (N): H 9.263 9.263 9.252 0.011 RESID 11 (L): N 125.021 125.021 120.882 4.139 RESID 11 (L): HA 3.621 3.621 2.929 0.692 RESID 11 (L): C 178.567 178.567 177.691 0.876 RESID 11 (L): CA 58.886 58.886 57.368 1.518 RESID 11 (L): CB 42.260 42.260 41.003 1.257 RESID 11 (L): H 8.560 8.560 8.078 0.482 RESID 12 (R): N 117.977 117.977 118.210 -0.233 RESID 12 (R): HA 4.134 4.134 4.157 -0.023 RESID 12 (R): C 179.350 179.350 178.407 0.943 RESID 12 (R): CA 60.347 60.347 57.882 2.465 RESID 12 (R): CB 29.691 29.691 28.705 0.986 RESID 12 (R): H 8.114 8.114 8.236 -0.122 RESID 13 (A): N 123.280 123.280 121.487 1.793 RESID 13 (A): HA 4.213 4.213 4.276 -0.063 RESID 13 (A): C 180.957 180.957 179.284 1.673 RESID 13 (A): CA 54.402 54.402 54.393 0.009 RESID 13 (A): CB 17.869 17.869 18.301 -0.432 RESID 13 (A): H 7.871 7.871 7.866 0.005 RESID 14 (A): N 122.111 122.111 121.203 0.908 RESID 14 (A): HA 3.705 3.705 4.048 -0.343 RESID 14 (A): C 178.578 178.578 179.197 -0.619 RESID 14 (A): CA 55.404 55.404 54.607 0.797 RESID 14 (A): CB 17.260 17.260 17.890 -0.630 RESID 14 (A): H 7.930 7.930 7.273 0.657 RESID 15 (H): N 118.502 118.502 118.347 0.155 RESID 15 (H): HA 3.776 3.776 4.205 -0.429 RESID 15 (H): C 176.304 176.304 176.885 -0.581 RESID 15 (H): CA 60.031 60.031 59.787 0.244 RESID 15 (H): CB 31.370 31.370 29.669 1.701 RESID 15 (H): H 8.422 8.422 8.794 -0.372 RESID 16 (A): N 120.116 120.116 119.992 0.124 RESID 16 (A): HA 3.854 3.854 4.323 -0.469 RESID 16 (A): C 180.644 180.644 178.824 1.820 RESID 16 (A): CA 55.471 55.471 53.905 1.566 RESID 16 (A): CB 17.802 17.802 18.716 -0.914 RESID 16 (A): H 7.980 7.980 7.721 0.259 RESID 17 (A): N 121.281 121.281 122.428 -1.147 RESID 17 (A): HA 4.176 4.176 4.079 0.097 RESID 17 (A): C 180.122 180.122 179.308 0.814 RESID 17 (A): CA 54.469 54.469 54.794 -0.325 RESID 17 (A): CB 20.140 20.140 18.424 1.716 RESID 17 (A): H 7.465 7.465 7.195 0.270 RESID 18 (L): N 120.262 120.262 118.287 1.975 RESID 18 (L): HA 3.807 3.807 4.032 -0.225 RESID 18 (L): C 178.766 178.766 179.355 -0.589 RESID 18 (L): CA 58.744 58.744 57.354 1.390 RESID 18 (L): CB 40.711 40.711 39.850 0.861 RESID 18 (L): H 8.468 8.468 8.424 0.044 RESID 19 (L): N 119.078 119.078 121.279 -2.201 RESID 19 (L): HA 3.862 3.862 4.154 -0.292 RESID 19 (L): C 179.517 179.517 178.401 1.116 RESID 19 (L): CA 58.009 58.009 58.547 -0.538 RESID 19 (L): CB 41.445 41.445 41.072 0.374 RESID 19 (L): H 8.029 8.029 7.504 0.525 RESID 20 (E): N 121.499 121.499 119.682 1.817 RESID 20 (E): HA 4.027 4.027 4.003 0.024 RESID 20 (E): C 180.289 180.289 178.884 1.405 RESID 20 (E): CA 59.879 59.879 59.664 0.215 RESID 20 (E): CB 29.290 29.290 29.406 -0.116 RESID 20 (E): H 7.895 7.895 8.664 -0.769 RESID 21 (N): N 119.066 119.066 117.379 1.687 RESID 21 (N): HA 4.538 4.538 4.711 -0.173 RESID 21 (N): C 177.368 177.368 177.288 0.080 RESID 21 (N): CA 55.872 55.872 55.717 0.155 RESID 21 (N): CB 40.444 40.444 39.021 1.423 RESID 21 (N): H 8.373 8.373 8.394 -0.021 RESID 22 (A): N 125.274 125.274 124.309 0.965 RESID 22 (A): HA 3.773 3.773 4.017 -0.244 RESID 22 (A): C 179.402 179.402 179.890 -0.488 RESID 22 (A): CA 55.471 55.471 55.289 0.182 RESID 22 (A): CB 18.220 18.220 18.611 -0.392 RESID 22 (A): H 8.886 8.886 8.477 0.409 RESID 23 (R): N 119.945 119.945 117.026 2.919 RESID 23 (R): HA 4.197 4.197 4.145 0.052 RESID 23 (R): C 179.726 179.726 178.243 1.483 RESID 23 (R): CA 59.812 59.812 59.145 0.667 RESID 23 (R): CB 29.691 29.691 29.838 -0.147 RESID 23 (R): H 8.168 8.168 8.289 -0.121 RESID 24 (F): N 121.222 121.222 120.560 0.662 RESID 24 (F): HA 4.367 4.367 4.477 -0.110 RESID 24 (F): C 177.410 177.410 177.894 -0.484 RESID 24 (F): CA 61.348 61.348 61.683 -0.335 RESID 24 (F): CB 37.906 37.906 39.046 -1.140 RESID 24 (F): H 7.658 7.658 7.676 -0.018 RESID 25 (M): N 120.355 120.355 119.153 1.202 RESID 25 (M): HA 4.300 4.300 4.499 -0.199 RESID 25 (M): C 179.371 179.371 178.287 1.084 RESID 25 (M): CA 55.939 55.939 57.120 -1.181 RESID 25 (M): CB 29.424 29.424 31.390 -1.966 RESID 25 (M): H 8.358 8.358 9.069 -0.711 RESID 26 (E): N 120.164 120.164 119.296 0.868 RESID 26 (E): HA 4.338 4.338 4.290 0.048 RESID 26 (E): C 179.934 179.934 179.774 0.160 RESID 26 (E): CA 60.053 60.053 59.499 0.554 RESID 26 (E): CB 29.484 29.484 29.517 -0.033 RESID 26 (E): H 8.441 8.441 8.458 -0.017 RESID 27 (Q): N 121.309 121.309 119.313 1.996 RESID 27 (Q): HA 4.132 4.132 4.173 -0.041 RESID 27 (Q): C 178.307 178.307 178.133 0.174 RESID 27 (Q): CA 58.610 58.610 58.486 0.124 RESID 27 (Q): CB 28.088 28.088 28.926 -0.838 RESID 27 (Q): H 8.001 8.001 8.195 -0.194 RESID 28 (F): N 124.569 124.569 121.738 2.831 RESID 28 (F): HA 3.814 3.814 3.941 -0.127 RESID 28 (F): C 177.717 177.717 177.348 0.369 RESID 28 (F): CA 62.192 62.192 61.582 0.610 RESID 28 (F): CB 39.343 39.343 38.992 0.351 RESID 28 (F): H 8.760 8.760 8.611 0.149 RESID 29 (Y): N 121.726 121.726 119.207 2.519 RESID 29 (Y): HA 3.795 3.795 3.968 -0.173 RESID 29 (Y): C 179.079 179.079 177.082 1.997 RESID 29 (Y): CA 60.948 60.948 61.474 -0.526 RESID 29 (Y): CB 38.707 38.707 38.402 0.305 RESID 29 (Y): H 8.956 8.956 8.178 0.778 RESID 30 (A): N 121.142 121.142 120.011 1.131 RESID 30 (A): HA 4.048 4.048 4.140 -0.092 RESID 30 (A): C 174.781 174.781 178.483 -3.702 RESID 30 (A): CA 54.870 54.870 54.289 0.581 RESID 30 (A): CB 17.869 17.869 18.434 -0.565 RESID 30 (A): H 8.063 8.063 7.704 0.359 RESID 31 (K): N 114.745 114.745 115.111 -0.366 RESID 31 (K): HA 4.188 4.188 4.210 -0.022 RESID 31 (K): C 177.744 177.744 176.992 0.752 RESID 31 (K): CA 57.408 57.408 57.400 0.008 RESID 31 (K): CB 33.175 33.175 33.416 -0.241 RESID 31 (K): H 7.172 7.172 7.846 -0.674 RESID 32 (K): N 117.388 117.388 117.207 0.181 RESID 32 (K): HA 4.113 4.113 4.213 -0.100 RESID 32 (K): C 177.747 177.747 176.339 1.408 RESID 32 (K): CA 55.805 55.805 56.079 -0.274 RESID 32 (K): CB 33.898 33.898 34.593 -0.695 RESID 32 (K): H 8.154 8.154 7.739 0.415 RESID 33 (G): N 109.017 109.017 105.922 3.095 RESID 33 (G): C 171.798 171.798 172.991 -1.193 RESID 33 (G): CA 44.651 44.651 44.688 -0.037 RESID 33 (G): H 8.945 8.945 8.150 0.795 RESID 34 (S): N 110.165 110.165 113.543 -3.378 RESID 34 (S): HA 4.136 4.136 5.075 -0.939 RESID 34 (S): C 172.862 172.862 173.508 -0.646 RESID 34 (S): CA 56.673 56.673 57.958 -1.285 RESID 34 (S): CB 64.621 64.621 65.938 -1.317 RESID 34 (S): H 6.756 6.756 7.419 -0.663 RESID 35 (F): N 121.132 121.132 120.340 0.792 RESID 35 (F): HA 5.114 5.114 4.841 0.273 RESID 35 (F): C 172.888 172.888 175.272 -2.384 RESID 35 (F): CA 59.260 59.260 59.900 -0.640 RESID 35 (F): CB 40.488 40.488 40.193 0.295 RESID 35 (F): H 9.403 9.403 8.761 0.642 RESID 36 (K): N 114.841 114.841 120.829 -5.988 RESID 36 (K): HA 4.384 4.384 4.382 0.002 RESID 36 (K): C 177.118 177.118 176.889 0.229 RESID 36 (K): CA 56.272 56.272 56.795 -0.523 RESID 36 (K): CB 33.097 33.097 33.393 -0.296 RESID 36 (K): H 8.536 8.536 8.015 0.521 RESID 37 (L): N 124.789 124.789 121.785 3.004 RESID 37 (L): HA 4.450 4.450 4.701 -0.251 RESID 37 (L): C 177.535 177.535 177.324 0.211 RESID 37 (L): CA 57.742 57.742 55.827 1.915 RESID 37 (L): CB 44.251 44.251 41.967 2.284 RESID 37 (L): H 8.503 8.503 8.391 0.112 RESID 38 (T): N 108.556 108.556 111.647 -3.091 RESID 38 (T): HA 4.619 4.619 4.514 0.105 RESID 38 (T): C 173.947 173.947 172.819 1.128 RESID 38 (T): CA 58.944 58.944 59.599 -0.654 RESID 38 (T): CB 71.818 71.818 70.246 1.572 RESID 38 (T): H 8.189 8.189 7.574 0.615 RESID 39 (S): N 110.757 110.757 119.222 -8.465 RESID 39 (S): HA 4.057 4.057 4.339 -0.282 RESID 39 (S): C 174.904 174.904 174.654 0.250 RESID 39 (S): CA 60.938 60.938 60.118 0.820 RESID 39 (S): CB 63.218 63.218 63.168 0.050 RESID 39 (S): H 8.590 8.590 8.578 0.012 RESID 40 (T): N 129.807 129.807 112.805 17.002 RESID 40 (T): HA 4.453 4.453 3.784 0.669 RESID 40 (T): C 174.928 174.928 173.084 1.844 RESID 40 (T): CA 60.351 60.351 62.855 -2.504 RESID 40 (T): CB 69.910 69.910 68.190 1.720 RESID 40 (T): H 7.570 7.570 8.401 -0.831 RESID 41 (K): N 125.614 125.614 119.470 6.144 RESID 41 (K): HA 4.712 4.712 4.583 0.129 RESID 41 (K): C 174.907 174.907 174.348 0.559 RESID 41 (K): CA 55.738 55.738 54.742 0.996 RESID 41 (K): CB 37.042 37.042 35.755 1.287 RESID 41 (K): H 7.425 7.425 7.758 -0.333 RESID 42 (W): N 124.827 124.827 122.880 1.947 RESID 42 (W): HA 5.102 5.102 5.120 -0.018 RESID 42 (W): C 173.384 173.384 174.696 -1.312 RESID 42 (W): CA 54.402 54.402 52.888 1.514 RESID 42 (W): CB 29.891 29.891 29.681 0.210 RESID 42 (W): H 8.590 8.590 8.662 -0.072 RESID 43 (P): HA 4.447 4.447 4.503 -0.056 RESID 43 (P): C 174.990 174.990 176.140 -1.150 RESID 43 (P): CA 62.551 62.551 62.893 -0.342 RESID 43 (P): CB 32.095 32.095 32.391 -0.296 RESID 44 (E): N 120.080 120.080 122.824 -2.744 RESID 44 (E): HA 3.965 3.965 4.171 -0.206 RESID 44 (E): C 175.699 175.699 176.410 -0.711 RESID 44 (E): CA 56.206 56.206 56.168 0.038 RESID 44 (E): CB 29.582 29.582 30.443 -0.861 RESID 44 (E): H 8.134 8.134 8.500 -0.366 RESID 45 (L): N 125.972 125.972 124.039 1.933 RESID 45 (L): HA 3.963 3.963 4.715 -0.752 RESID 45 (L): C 176.242 176.242 175.487 0.755 RESID 45 (L): CA 51.731 51.731 51.203 0.527 RESID 45 (L): CB 41.312 41.312 40.551 0.761 RESID 45 (L): H 8.363 8.363 8.233 0.130 RESID 46 (P): HA 4.174 4.174 4.111 0.063 RESID 46 (P): C 177.702 177.702 176.115 1.587 RESID 46 (P): CA 63.820 63.820 63.496 0.324 RESID 46 (P): CB 31.561 31.561 31.825 -0.264 RESID 47 (V): N 119.474 119.474 119.137 0.337 RESID 47 (V): HA 4.235 4.235 3.912 0.323 RESID 47 (V): C 175.178 175.178 175.528 -0.350 RESID 47 (V): CA 62.016 62.016 62.662 -0.646 RESID 47 (V): CB 32.148 32.148 32.275 -0.127 RESID 47 (V): H 7.836 7.836 8.133 -0.297 RESID 48 (K): N 124.385 124.385 123.676 0.709 RESID 48 (K): HA 4.309 4.309 4.565 -0.256 RESID 48 (K): C 176.534 176.534 175.520 1.014 RESID 48 (K): CA 57.141 57.141 56.302 0.839 RESID 48 (K): CB 33.832 33.832 33.639 0.193 RESID 48 (K): H 8.638 8.638 8.237 0.401 RESID 49 (E): N 118.262 118.262 118.302 -0.040 RESID 49 (E): HA 5.231 5.231 4.555 0.676 RESID 49 (E): C 174.552 174.552 174.403 0.149 RESID 49 (E): CA 55.271 55.271 55.801 -0.530 RESID 49 (E): CB 33.297 33.297 31.746 1.551 RESID 49 (E): H 7.473 7.473 7.739 -0.266 RESID 50 (A): N 124.186 124.186 127.859 -3.673 RESID 50 (A): HA 4.451 4.451 4.629 -0.178 RESID 50 (A): C 177.890 177.890 177.497 0.393 RESID 50 (A): CA 53.133 53.133 51.410 1.723 RESID 50 (A): CB 23.613 23.613 20.252 3.361 RESID 50 (A): H 8.902 8.902 8.803 0.099 RESID 51 (G): N 109.041 109.041 105.106 3.935 RESID 51 (G): C 173.759 173.759 174.837 -1.078 RESID 51 (G): CA 47.657 47.657 46.414 1.242 RESID 51 (G): H 9.113 9.113 8.671 0.442 RESID 52 (G): N 104.272 104.272 105.195 -0.923 RESID 52 (G): C 174.156 174.156 172.932 1.224 RESID 52 (G): CA 45.520 45.520 45.214 0.306 RESID 52 (G): H 8.873 8.873 8.244 0.629 RESID 53 (F): N 120.324 120.324 119.623 0.701 RESID 53 (F): HA 5.157 5.157 5.291 -0.134 RESID 53 (F): C 175.574 175.574 174.183 1.391 RESID 53 (F): CA 56.940 56.940 55.547 1.393 RESID 53 (F): CB 41.379 41.379 43.094 -1.715 RESID 53 (F): H 8.278 8.278 7.581 0.697 RESID 54 (C): N 116.465 116.465 120.512 -4.047 RESID 54 (C): HA 5.660 5.660 4.760 0.900 RESID 54 (C): C 173.092 173.092 172.941 0.151 RESID 54 (C): CA 54.997 54.997 58.638 -3.641 RESID 54 (C): CB 44.496 44.496 28.724 15.773 RESID 54 (C): H 9.911 9.911 9.099 0.812 RESID 55 (I): N 119.910 119.910 125.592 -5.682 RESID 55 (I): HA 5.311 5.311 5.292 0.019 RESID 55 (I): C 175.366 175.366 175.557 -0.191 RESID 55 (I): CA 60.480 60.480 59.835 0.645 RESID 55 (I): CB 40.699 40.699 41.373 -0.674 RESID 55 (I): H 7.971 7.971 8.645 -0.674 RESID 56 (R): N 122.445 122.445 120.690 1.755 RESID 56 (R): HA 4.621 4.621 4.715 -0.094 RESID 56 (R): C 174.948 174.948 174.092 0.856 RESID 56 (R): CA 53.467 53.467 53.854 -0.387 RESID 56 (R): CB 36.410 36.410 35.226 1.184 RESID 56 (R): H 8.927 8.927 8.349 0.578 RESID 57 (M): N 119.875 119.875 119.437 0.438 RESID 57 (M): HA 4.574 4.574 4.504 0.070 RESID 57 (M): C 175.845 175.845 176.135 -0.290 RESID 57 (M): CA 55.204 55.204 55.331 -0.127 RESID 57 (M): CB 32.162 32.162 34.195 -2.033 RESID 57 (M): H 9.022 9.022 8.664 0.358 RESID 58 (S): N 114.338 114.338 117.356 -3.018 RESID 58 (S): HA 5.138 5.138 4.392 0.746 RESID 58 (S): C 175.866 175.866 175.089 0.777 RESID 58 (S): CA 56.084 56.084 59.451 -3.367 RESID 58 (S): CB 63.977 63.977 64.065 -0.088 RESID 58 (S): H 8.559 8.559 8.620 -0.061 RESID 59 (G): N 116.880 116.880 108.014 8.866 RESID 59 (G): C 172.257 172.257 173.768 -1.511 RESID 59 (G): CA 43.702 43.702 44.959 -1.257 RESID 59 (G): H 8.919 8.919 8.114 0.805 RESID 60 (Q): N 121.745 121.745 118.988 2.757 RESID 60 (Q): HA 4.391 4.391 4.477 -0.086 RESID 60 (Q): C 177.222 177.222 176.938 0.284 RESID 60 (Q): CA 56.005 56.005 56.353 -0.348 RESID 60 (Q): CB 28.842 28.842 29.205 -0.363 RESID 60 (Q): H 8.575 8.575 8.342 0.233 RESID 61 (A): N 128.305 128.305 125.796 2.509 RESID 61 (A): HA 3.399 3.399 4.031 -0.632 RESID 61 (A): C 178.704 178.704 179.450 -0.746 RESID 61 (A): CA 55.289 55.289 54.867 0.422 RESID 61 (A): CB 15.932 15.932 17.784 -1.852 RESID 61 (A): H 8.576 8.576 8.515 0.061 RESID 62 (K): N 114.337 114.337 118.266 -3.929 RESID 62 (K): HA 4.176 4.176 4.255 -0.079 RESID 62 (K): C 177.327 177.327 177.415 -0.088 RESID 62 (K): CA 58.076 58.076 57.520 0.556 RESID 62 (K): CB 32.295 32.295 32.517 -0.222 RESID 62 (K): H 8.272 8.272 8.067 0.205 RESID 63 (G): N 107.059 107.059 109.412 -2.353 RESID 63 (G): C 173.759 173.759 172.866 0.893 RESID 63 (G): CA 44.785 44.785 44.351 0.434 RESID 63 (G): H 7.813 7.813 8.223 -0.410 RESID 64 (I): N 122.496 122.496 121.485 1.011 RESID 64 (I): HA 4.456 4.456 4.398 0.058 RESID 64 (I): C 176.033 176.033 176.031 0.002 RESID 64 (I): CA 58.543 58.543 57.694 0.849 RESID 64 (I): CB 37.972 37.972 40.302 -2.330 RESID 64 (I): H 7.256 7.256 7.261 -0.005 RESID 65 (L): N 128.858 128.858 121.998 6.860 RESID 65 (L): HA 4.253 4.253 4.168 0.085 RESID 65 (L): C 178.203 178.203 176.045 2.158 RESID 65 (L): CA 55.538 55.538 56.159 -0.621 RESID 65 (L): CB 42.536 42.536 42.108 0.428 RESID 65 (L): H 8.417 8.417 8.411 0.006 RESID 66 (E): N 119.109 119.109 123.462 -4.353 RESID 66 (E): HA 4.241 4.241 4.554 -0.313 RESID 66 (E): C 177.436 177.436 176.557 0.879 RESID 66 (E): CA 57.258 57.258 56.140 1.118 RESID 66 (E): CB 29.099 29.099 31.530 -2.431 RESID 66 (E): H 8.590 8.590 8.404 0.186 RESID 67 (G): N 108.490 108.490 112.336 -3.846 RESID 67 (G): C 173.551 173.551 173.902 -0.351 RESID 67 (G): CA 46.121 46.121 45.981 0.140 RESID 67 (G): H 9.498 9.498 8.949 0.549 RESID 68 (K): N 117.773 117.773 118.678 -0.905 RESID 68 (K): HA 4.796 4.796 4.159 0.637 RESID 68 (K): C 175.637 175.637 174.687 0.950 RESID 68 (K): CA 54.269 54.269 54.449 -0.180 RESID 68 (K): CB 35.702 35.702 34.433 1.269 RESID 68 (K): H 7.604 7.604 7.998 -0.394 RESID 69 (F): N 114.518 114.518 121.088 -6.570 RESID 69 (F): HA 4.472 4.472 4.554 -0.082 RESID 69 (F): C 172.591 172.591 174.192 -1.601 RESID 69 (F): CA 59.078 59.078 55.679 3.399 RESID 69 (F): CB 40.377 40.377 39.659 0.718 RESID 69 (F): H 8.439 8.439 7.952 0.487 RESID 70 (T): N 115.260 115.260 117.410 -2.150 RESID 70 (T): HA 4.602 4.602 4.740 -0.138 RESID 70 (T): C 172.508 172.508 172.595 -0.087 RESID 70 (T): CA 62.484 62.484 61.638 0.847 RESID 70 (T): CB 71.367 71.367 71.931 -0.564 RESID 70 (T): H 8.474 8.474 8.446 0.028 RESID 71 (L): N 128.144 128.144 122.088 6.056 RESID 71 (L): HA 4.508 4.508 4.673 -0.165 RESID 71 (L): CA 53.935 53.935 53.346 0.589 RESID 71 (L): CB 46.855 46.855 46.067 0.788 RESID 71 (L): H 9.284 9.284 7.992 1.292 RESID 72 (K): N 122.603 122.603 120.503 2.100 RESID 72 (K): HA 5.388 5.388 4.993 0.395 RESID 72 (K): C 171.972 171.972 174.263 -2.291 RESID 72 (K): CA 54.402 54.402 53.773 0.629 RESID 72 (K): CB 38.592 38.592 36.170 2.422 RESID 72 (K): H 9.123 9.123 7.765 1.358 RESID 73 (A): N 128.927 128.927 127.376 1.551 RESID 73 (A): HA 5.851 5.851 5.451 0.400 RESID 73 (A): C 175.324 175.324 175.475 -0.151 RESID 73 (A): CA 49.126 49.126 49.712 -0.586 RESID 73 (A): CB 21.476 21.476 22.712 -1.236 RESID 73 (A): H 9.178 9.178 8.897 0.281 RESID 74 (V): N 123.425 123.425 121.020 2.405 RESID 74 (V): HA 4.139 4.139 4.089 0.050 RESID 74 (V): C 173.425 173.425 174.889 -1.464 RESID 74 (V): CA 60.850 60.850 60.408 0.442 RESID 74 (V): CB 35.768 35.768 35.638 0.130 RESID 74 (V): H 8.727 8.727 8.973 -0.246 RESID 75 (A): N 130.762 130.762 129.313 1.449 RESID 75 (A): HA 3.658 3.658 3.290 0.368 RESID 75 (A): C 177.327 177.327 178.619 -1.292 RESID 75 (A): CA 53.200 53.200 52.207 0.993 RESID 75 (A): CB 19.606 19.606 18.831 0.775 RESID 75 (A): H 9.164 9.164 7.405 1.759 RESID 76 (L): N 119.175 119.175 122.618 -3.443 RESID 76 (L): HA 3.794 3.794 4.070 -0.276 RESID 76 (L): C 178.036 178.036 177.970 0.066 RESID 76 (L): CA 58.276 58.276 57.053 1.223 RESID 76 (L): CB 41.846 41.846 42.175 -0.329 RESID 76 (L): H 8.269 8.269 8.615 -0.346 RESID 77 (D): N 115.777 115.777 115.245 0.532 RESID 77 (D): HA 4.796 4.796 4.798 -0.002 RESID 77 (D): C 176.012 176.012 176.712 -0.700 RESID 77 (D): CA 51.731 51.731 53.913 -2.182 RESID 77 (D): CB 40.176 40.176 39.858 0.318 RESID 77 (D): H 7.715 7.715 8.289 -0.574 RESID 78 (R): N 122.846 122.846 119.504 3.342 RESID 78 (R): HA 4.083 4.083 4.077 0.006 RESID 78 (R): C 177.869 177.869 176.899 0.970 RESID 78 (R): CA 57.408 57.408 58.385 -0.977 RESID 78 (R): CB 29.624 29.624 29.245 0.379 RESID 78 (R): H 8.408 8.408 7.283 1.125 RESID 79 (E): N 118.091 118.091 118.842 -0.751 RESID 79 (E): HA 4.019 4.019 4.045 -0.026 RESID 79 (E): C 177.930 177.930 177.121 0.809 RESID 79 (E): CA 58.324 58.324 58.390 -0.066 RESID 79 (E): CB 29.134 29.134 29.237 -0.103 RESID 79 (E): H 7.888 7.888 8.314 -0.426 RESID 80 (A): N 120.528 120.528 118.905 1.623 RESID 80 (A): HA 4.102 4.102 4.437 -0.335 RESID 80 (A): C 178.142 178.142 176.584 1.558 RESID 80 (A): CA 53.067 53.067 52.931 0.136 RESID 80 (A): CB 19.272 19.272 20.645 -1.373 RESID 80 (A): H 7.175 7.175 8.040 -0.865 RESID 81 (E): N 115.377 115.377 117.522 -2.145 RESID 81 (E): HA 4.762 4.762 4.825 -0.063 RESID 81 (E): C 171.047 171.047 174.765 -3.718 RESID 81 (E): CA 52.198 52.198 52.868 -0.670 RESID 81 (E): CB 30.693 30.693 28.714 1.979 RESID 81 (E): H 7.457 7.457 7.613 -0.156 RESID 82 (P): HA 4.697 4.697 4.152 0.545 RESID 82 (P): C 177.636 177.636 176.854 0.782 RESID 82 (P): CA 62.591 62.591 63.744 -1.153 RESID 82 (P): CB 32.832 32.832 31.888 0.944 RESID 83 (R): N 118.488 118.488 117.801 0.687 RESID 83 (R): HA 4.574 4.574 4.583 -0.009 RESID 83 (R): C 176.870 176.870 175.626 1.244 RESID 83 (R): CA 57.044 57.044 57.261 -0.217 RESID 83 (R): CB 31.176 31.176 30.805 0.371 RESID 83 (R): H 8.554 8.554 8.079 0.475 RESID 84 (V): N 111.376 111.376 120.002 -8.626 RESID 84 (V): HA 5.027 5.027 5.145 -0.118 RESID 84 (V): C 174.302 174.302 174.657 -0.355 RESID 84 (V): CA 58.543 58.543 59.164 -0.621 RESID 84 (V): CB 34.690 34.690 34.415 0.275 RESID 84 (V): H 8.304 8.304 8.323 -0.019 RESID 85 (L): N 122.000 122.000 121.864 0.136 RESID 85 (L): HA 5.328 5.328 5.199 0.129 RESID 85 (L): C 175.491 175.491 174.229 1.262 RESID 85 (L): CA 52.866 52.866 53.439 -0.573 RESID 85 (L): CB 47.122 47.122 46.815 0.308 RESID 85 (L): H 8.095 8.095 8.737 -0.642 RESID 86 (R): N 119.409 119.409 121.387 -1.978 RESID 86 (R): HA 5.470 5.470 5.250 0.220 RESID 86 (R): C 174.928 174.928 173.324 1.604 RESID 86 (R): CA 54.202 54.202 54.835 -0.633 RESID 86 (R): CB 35.635 35.635 34.239 1.397 RESID 86 (R): H 8.851 8.851 8.215 0.636 RESID 87 (L): N 122.550 122.550 123.998 -1.448 RESID 87 (L): HA 5.074 5.074 4.974 0.100 RESID 87 (L): C 174.406 174.406 174.370 0.036 RESID 87 (L): CA 55.004 55.004 53.901 1.103 RESID 87 (L): CB 48.124 48.124 46.159 1.965 RESID 87 (L): H 8.798 8.798 8.074 0.724 RESID 88 (N): N 125.347 125.347 123.232 2.115 RESID 88 (N): HA 5.423 5.423 5.464 -0.041 RESID 88 (N): C 176.576 176.576 176.641 -0.065 RESID 88 (N): CA 50.863 50.863 51.707 -0.844 RESID 88 (N): CB 40.577 40.577 40.106 0.471 RESID 88 (N): H 7.376 7.376 8.090 -0.714 RESID 89 (E): N 114.953 114.953 118.953 -4.000 RESID 89 (E): HA 3.396 3.396 4.334 -0.938 RESID 89 (E): C 176.684 176.684 177.187 -0.503 RESID 89 (E): CA 58.540 58.540 58.811 -0.271 RESID 89 (E): CB 27.870 27.870 29.077 -1.207 RESID 89 (E): H 7.586 7.586 8.213 -0.627 RESID 90 (S): N 117.110 117.110 112.901 4.209 RESID 90 (S): HA 4.442 4.442 4.366 0.076 RESID 90 (S): C 174.051 174.051 175.018 -0.967 RESID 90 (S): CA 58.895 58.895 57.926 0.969 RESID 90 (S): CB 63.886 63.886 63.172 0.714 RESID 90 (S): H 7.385 7.385 7.841 -0.456 RESID 91 (L): N 116.559 116.559 119.547 -2.988 RESID 91 (L): HA 3.697 3.697 4.048 -0.351 RESID 91 (L): C 175.825 175.825 175.163 0.662 RESID 91 (L): CA 56.042 56.042 55.821 0.221 RESID 91 (L): CB 37.705 37.705 39.691 -1.986 RESID 91 (L): H 8.704 8.704 7.523 1.181 RESID 92 (T): N 115.529 115.529 114.162 1.367 RESID 92 (T): HA 4.254 4.254 4.423 -0.169 RESID 92 (T): C 173.425 173.425 173.343 0.082 RESID 92 (T): CA 62.617 62.617 62.591 0.026 RESID 92 (T): CB 69.096 69.096 69.236 -0.140 RESID 92 (T): H 7.704 7.704 7.596 0.108 RESID 93 (A): N 130.459 130.459 131.389 -0.930 RESID 93 (A): HA 5.687 5.687 5.328 0.359 RESID 93 (A): C 177.201 177.201 175.478 1.723 RESID 93 (A): CA 50.262 50.262 49.595 0.667 RESID 93 (A): CB 21.810 21.810 22.091 -0.281 RESID 93 (A): H 9.002 9.002 8.432 0.570 RESID 94 (V): N 117.872 117.872 120.813 -2.941 RESID 94 (V): HA 4.904 4.904 4.839 0.065 RESID 94 (V): C 173.613 173.613 173.757 -0.144 RESID 94 (V): CA 59.679 59.679 60.671 -0.992 RESID 94 (V): CB 36.036 36.036 36.072 -0.036 RESID 94 (V): H 8.833 8.833 8.223 0.610 RESID 95 (V): N 121.842 121.842 127.510 -5.668 RESID 95 (V): HA 5.253 5.253 4.832 0.421 RESID 95 (V): C 174.552 174.552 173.866 0.686 RESID 95 (V): CA 57.942 57.942 59.097 -1.155 RESID 95 (V): CB 34.900 34.900 33.932 0.968 RESID 95 (V): H 9.286 9.286 8.848 0.438 RESID 96 (C): N 126.839 126.839 124.202 2.637 RESID 96 (C): HA 5.423 5.423 4.986 0.437 RESID 96 (C): C 174.135 174.135 175.611 -1.476 RESID 96 (C): CA 54.269 54.269 58.170 -3.901 RESID 96 (C): CB 46.455 46.455 30.689 15.766 RESID 96 (C): H 9.452 9.452 8.941 0.511 RESID 97 (G): N 109.718 109.718 108.193 1.525 RESID 97 (G): C 172.639 172.639 172.704 -0.065 RESID 97 (G): CA 46.388 46.388 45.245 1.143 RESID 97 (G): H 8.355 8.355 8.730 -0.375 RESID 98 (K): N 114.844 114.844 119.804 -4.960 RESID 98 (K): HA 4.744 4.744 4.677 0.067 RESID 98 (K): C 174.051 174.051 174.569 -0.518 RESID 98 (K): CA 54.336 54.336 54.827 -0.491 RESID 98 (K): CB 35.528 35.528 35.379 0.149 RESID 98 (K): H 7.632 7.632 7.979 -0.347 RESID 99 (M): N 124.801 124.801 127.056 -2.255 RESID 99 (M): HA 5.017 5.017 4.709 0.308 RESID 99 (M): C 176.337 176.337 174.477 1.860 RESID 99 (M): CA 54.803 54.803 55.240 -0.437 RESID 99 (M): CB 34.646 34.646 33.553 1.093 RESID 99 (M): H 8.759 8.759 8.810 -0.051 RESID 100 (K): N 126.252 126.252 124.928 1.324 RESID 100 (K): HA 4.376 4.376 4.388 -0.011 RESID 100 (K): C 177.222 177.222 177.421 -0.199 RESID 100 (K): CA 56.455 56.455 57.004 -0.549 RESID 100 (K): CB 32.429 32.429 33.160 -0.731 RESID 100 (K): H 8.602 8.602 8.050 0.552 RESID 101 (G): N 108.944 108.944 106.731 2.213 RESID 101 (G): C 173.613 173.613 174.223 -0.610 RESID 101 (G): CA 44.585 44.585 44.395 0.190 RESID 101 (G): H 8.385 8.385 7.620 0.765 RESID 102 (K): N 118.594 118.594 118.903 -0.309 RESID 102 (K): HA 4.414 4.414 3.968 0.446 RESID 102 (K): C 176.867 176.867 176.130 0.737 RESID 102 (K): CA 55.872 55.872 57.823 -1.951 RESID 102 (K): CB 33.023 33.023 31.453 1.570 RESID 102 (K): H 8.436 8.436 7.750 0.686 RESID 103 (G): N 110.581 110.581 108.363 2.218 RESID 103 (G): C 171.631 171.631 172.134 -0.503 RESID 103 (G): CA 45.920 45.920 44.234 1.686 RESID 103 (G): H 8.443 8.443 8.196 0.247 RESID 104 (S): N 113.710 113.710 115.223 -1.513 RESID 104 (S): HA 4.697 4.697 4.792 -0.095 RESID 104 (S): C 174.680 174.680 174.319 0.361 RESID 104 (S): CA 57.331 57.331 56.364 0.967 RESID 104 (S): CB 66.178 66.178 65.838 0.340 RESID 104 (S): H 8.535 8.535 7.734 0.801 RESID 105 (C): N 118.835 118.835 122.006 -3.171 RESID 105 (C): HA 4.612 4.612 4.396 0.216 RESID 105 (C): C 176.502 176.502 175.729 0.773 RESID 105 (C): CA 57.136 57.136 60.584 -3.448 RESID 105 (C): CB 40.412 40.412 26.917 13.495 RESID 105 (C): H 10.009 10.009 8.907 1.102 RESID 106 (T): N 107.957 107.957 114.470 -6.513 RESID 106 (T): HA 4.574 4.574 3.948 0.626 RESID 106 (T): C 175.178 175.178 174.198 0.980 RESID 106 (T): CA 61.014 61.014 64.418 -3.404 RESID 106 (T): CB 68.495 68.495 67.848 0.647 RESID 106 (T): H 8.030 8.030 8.821 -0.791 RESID 107 (D): N 120.763 120.763 117.956 2.807 RESID 107 (D): HA 4.320 4.320 4.736 -0.416 RESID 107 (D): C 177.264 177.264 175.659 1.605 RESID 107 (D): CA 55.004 55.004 54.825 0.179 RESID 107 (D): CB 40.844 40.844 44.279 -3.435 RESID 107 (D): H 7.531 7.531 7.624 -0.093 RESID 108 (G): N 108.602 108.602 109.653 -1.051 RESID 108 (G): C 174.698 174.698 173.626 1.072 RESID 108 (G): CA 45.653 45.653 44.922 0.731 RESID 108 (G): H 8.591 8.591 8.068 0.523 RESID 109 (E): N 120.191 120.191 119.420 0.771 RESID 109 (E): HA 4.452 4.452 4.226 0.226 RESID 109 (E): C 176.472 176.472 175.461 1.011 RESID 109 (E): CA 55.678 55.678 55.739 -0.061 RESID 109 (E): CB 30.884 30.884 30.235 0.649 RESID 109 (E): H 8.292 8.292 7.786 0.506 RESID 110 (E): N 116.857 116.857 124.192 -7.335 RESID 110 (E): HA 4.216 4.216 4.364 -0.148 RESID 110 (E): C 176.381 176.381 174.421 1.960 RESID 110 (E): CA 57.136 57.136 57.775 -0.639 RESID 110 (E): CB 31.273 31.273 31.592 -0.319 RESID 110 (E): H 9.028 9.028 8.762 0.266 RESID 111 (I): N 109.164 109.164 111.350 -2.186 RESID 111 (I): HA 4.835 4.835 4.844 -0.009 RESID 111 (I): C 176.868 176.868 174.654 2.214 RESID 111 (I): CA 59.142 59.142 59.197 -0.055 RESID 111 (I): CB 43.115 43.115 41.714 1.401 RESID 111 (I): H 7.022 7.022 7.277 -0.255 RESID 112 (F): N 118.509 118.509 124.188 -5.679 RESID 112 (F): HA 5.112 5.112 4.837 0.275 RESID 112 (F): C 174.171 174.171 173.732 0.439 RESID 112 (F): CA 57.791 57.791 55.593 2.197 RESID 112 (F): CB 42.859 42.859 39.931 2.928 RESID 112 (F): H 8.605 8.605 8.054 0.551 RESID 113 (R): N 119.908 119.908 123.801 -3.893 RESID 113 (R): HA 4.772 4.772 4.436 0.336 RESID 113 (R): C 176.930 176.930 175.932 0.998 RESID 113 (R): CA 55.404 55.404 54.007 1.397 RESID 113 (R): CB 33.431 33.431 31.439 1.992 RESID 113 (R): H 9.352 9.352 7.463 1.889 RESID 114 (G): N 109.477 109.477 112.849 -3.372 RESID 114 (G): C 173.738 173.738 173.890 -0.152 RESID 114 (G): CA 44.451 44.451 45.943 -1.492 RESID 114 (G): H 8.467 8.467 8.511 -0.044 RESID 115 (N): N 119.193 119.193 119.988 -0.795 RESID 115 (N): HA 4.734 4.734 4.758 -0.024 RESID 115 (N): C 173.530 173.530 173.779 -0.249 RESID 115 (N): CA 52.733 52.733 52.667 0.066 RESID 115 (N): CB 39.642 39.642 40.305 -0.663 RESID 115 (N): H 8.523 8.523 8.431 0.092 RESID 116 (D): N 120.602 120.602 118.876 1.726 RESID 116 (D): HA 5.083 5.083 5.148 -0.065 RESID 116 (D): C 174.030 174.030 174.894 -0.864 RESID 116 (D): CA 54.269 54.269 52.158 2.111 RESID 116 (D): CB 43.983 43.983 42.289 1.694 RESID 116 (D): H 8.098 8.098 7.802 0.296 RESID 117 (A): N 123.146 123.146 120.818 2.328 RESID 117 (A): HA 4.716 4.716 4.475 0.241 RESID 117 (A): C 175.345 175.345 176.181 -0.836 RESID 117 (A): CA 50.462 50.462 51.034 -0.572 RESID 117 (A): CB 23.145 23.145 21.701 1.444 RESID 117 (A): H 8.979 8.979 8.332 0.646 RESID 118 (E): N 115.917 115.917 115.999 -0.082 RESID 118 (E): HA 3.895 3.895 3.996 -0.101 RESID 118 (E): C 177.181 177.181 174.723 2.458 RESID 118 (E): CA 56.358 56.358 57.500 -1.142 RESID 118 (E): CB 26.752 26.752 27.436 -0.683 RESID 118 (E): H 8.829 8.829 8.741 0.088 RESID 119 (C): N 119.476 119.476 116.845 2.631 RESID 119 (C): HA 5.470 5.470 5.388 0.081 RESID 119 (C): C 174.738 174.738 174.620 0.118 RESID 119 (C): CA 56.164 56.164 57.207 -1.043 RESID 119 (C): CB 44.458 44.458 31.385 13.073 RESID 119 (C): H 8.671 8.671 8.118 0.553 RESID 120 (R): N 123.444 123.444 121.853 1.591 RESID 120 (R): HA 4.925 4.925 5.019 -0.094 RESID 120 (R): C 172.028 172.028 173.200 -1.172 RESID 120 (R): CA 53.668 53.668 53.039 0.629 RESID 120 (R): CB 31.561 31.561 30.677 0.884 RESID 120 (R): H 9.238 9.238 9.191 0.047 RESID 121 (P): HA 4.546 4.546 4.705 -0.159 RESID 121 (P): C 176.138 176.138 175.456 0.682 RESID 121 (P): CA 64.020 64.020 63.151 0.868 RESID 121 (P): CB 32.162 32.162 31.960 0.202 RESID 122 (F): N 124.392 124.392 125.673 -1.281 RESID 122 (F): HA 4.706 4.706 4.764 -0.058 RESID 122 (F): C 175.032 175.032 174.336 0.696 RESID 122 (F): CA 57.408 57.408 56.193 1.215 RESID 122 (F): CB 40.377 40.377 42.629 -2.252 RESID 122 (F): H 8.335 8.335 8.776 -0.441 RESID 123 (T): N 118.912 118.912 114.229 4.683 RESID 123 (T): HA 4.140 4.140 4.563 -0.423 RESID 123 (T): C 173.071 173.071 173.880 -0.809 RESID 123 (T): CA 60.948 60.948 60.132 0.816 RESID 123 (T): CB 69.430 69.430 69.664 -0.234 RESID 123 (T): H 8.146 8.146 7.876 0.270 N HA C CA CB H RESID 8 (S): -0.499 -0.085 1.035 1.445 0.364 0.593 RESID 9 (A): -1.371 0.001 -0.321 0.732 -1.042 0.803 RESID 10 (N): 2.712 -0.047 -0.111 -0.270 2.724 0.011 RESID 11 (L): 4.139 0.692 0.876 1.518 1.257 0.482 RESID 12 (R): -0.233 -0.023 0.943 2.465 0.986 -0.122 RESID 13 (A): 1.793 -0.063 1.673 0.009 -0.432 0.005 RESID 14 (A): 0.908 -0.343 -0.619 0.797 -0.630 0.657 RESID 15 (H): 0.155 -0.429 -0.581 0.244 1.701 -0.372 RESID 16 (A): 0.124 -0.469 1.820 1.566 -0.914 0.259 RESID 17 (A): -1.147 0.097 0.814 -0.325 1.716 0.270 RESID 18 (L): 1.975 -0.225 -0.589 1.390 0.861 0.044 RESID 19 (L): -2.201 -0.292 1.116 -0.538 0.374 0.525 RESID 20 (E): 1.817 0.024 1.405 0.215 -0.116 -0.769 RESID 21 (N): 1.687 -0.173 0.080 0.155 1.423 -0.021 RESID 22 (A): 0.965 -0.244 -0.488 0.182 -0.392 0.409 RESID 23 (R): 2.919 0.052 1.483 0.667 -0.147 -0.121 RESID 24 (F): 0.662 -0.110 -0.484 -0.335 -1.140 -0.018 RESID 25 (M): 1.202 -0.199 1.084 -1.181 -1.966 -0.711 RESID 26 (E): 0.868 0.048 0.160 0.554 -0.033 -0.017 RESID 27 (Q): 1.996 -0.041 0.174 0.124 -0.838 -0.194 RESID 28 (F): 2.831 -0.127 0.369 0.610 0.351 0.149 RESID 29 (Y): 2.519 -0.173 1.997 -0.526 0.305 0.778 RESID 30 (A): 1.131 -0.092 -3.702 0.581 -0.565 0.359 RESID 31 (K): -0.366 -0.022 0.752 0.008 -0.241 -0.674 RESID 32 (K): 0.181 -0.100 1.408 -0.274 -0.695 0.415 RESID 33 (G): 3.095 ----- -1.193 -0.037 ----- 0.795 RESID 34 (S): -3.378 -0.939 -0.646 -1.285 -1.317 -0.663 RESID 35 (F): 0.792 0.273 -2.384 -0.640 0.295 0.642 RESID 36 (K): -5.988 0.002 0.229 -0.523 -0.296 0.521 RESID 37 (L): 3.004 -0.251 0.211 1.915 2.284 0.112 RESID 38 (T): -3.091 0.105 1.128 -0.654 1.572 0.615 RESID 39 (S): -8.465 -0.282 0.250 0.820 0.050 0.012 RESID 40 (T): 17.002 0.669 1.844 -2.504 1.720 -0.831 RESID 41 (K): 6.144 0.129 0.559 0.996 1.287 -0.333 RESID 42 (W): 1.947 -0.018 -1.312 1.514 0.210 -0.072 RESID 43 (P): ----- -0.056 -1.150 -0.342 -0.296 ----- RESID 44 (E): -2.744 -0.206 -0.711 0.038 -0.861 -0.366 RESID 45 (L): 1.933 -0.752 0.755 0.527 0.761 0.130 RESID 46 (P): ----- 0.063 1.587 0.324 -0.264 ----- RESID 47 (V): 0.337 0.323 -0.350 -0.646 -0.127 -0.297 RESID 48 (K): 0.709 -0.256 1.014 0.839 0.193 0.401 RESID 49 (E): -0.040 0.676 0.149 -0.530 1.551 -0.266 RESID 50 (A): -3.673 -0.178 0.393 1.723 3.361 0.099 RESID 51 (G): 3.935 ----- -1.078 1.242 ----- 0.442 RESID 52 (G): -0.923 ----- 1.224 0.306 ----- 0.629 RESID 53 (F): 0.701 -0.134 1.391 1.393 -1.715 0.697 RESID 54 (C): -4.047 0.900 0.151 -3.641 15.773 0.812 RESID 55 (I): -5.682 0.019 -0.191 0.645 -0.674 -0.674 RESID 56 (R): 1.755 -0.094 0.856 -0.387 1.184 0.578 RESID 57 (M): 0.438 0.070 -0.290 -0.127 -2.033 0.358 RESID 58 (S): -3.018 0.746 0.777 -3.367 -0.088 -0.061 RESID 59 (G): 8.866 ----- -1.511 -1.257 ----- 0.805 RESID 60 (Q): 2.757 -0.086 0.284 -0.348 -0.363 0.233 RESID 61 (A): 2.509 -0.632 -0.746 0.422 -1.852 0.061 RESID 62 (K): -3.929 -0.079 -0.088 0.556 -0.222 0.205 RESID 63 (G): -2.353 ----- 0.893 0.434 ----- -0.410 RESID 64 (I): 1.011 0.058 0.002 0.849 -2.330 -0.005 RESID 65 (L): 6.860 0.085 2.158 -0.621 0.428 0.006 RESID 66 (E): -4.353 -0.313 0.879 1.118 -2.431 0.186 RESID 67 (G): -3.846 ----- -0.351 0.140 ----- 0.549 RESID 68 (K): -0.905 0.637 0.950 -0.180 1.269 -0.394 RESID 69 (F): -6.570 -0.082 -1.601 3.399 0.718 0.487 RESID 70 (T): -2.150 -0.138 -0.087 0.847 -0.564 0.028 RESID 71 (L): 6.056 -0.165 ----- 0.589 0.788 1.292 RESID 72 (K): 2.100 0.395 -2.291 0.629 2.422 1.358 RESID 73 (A): 1.551 0.400 -0.151 -0.586 -1.236 0.281 RESID 74 (V): 2.405 0.050 -1.464 0.442 0.130 -0.246 RESID 75 (A): 1.449 0.368 -1.292 0.993 0.775 1.759 RESID 76 (L): -3.443 -0.276 0.066 1.223 -0.329 -0.346 RESID 77 (D): 0.532 -0.002 -0.700 -2.182 0.318 -0.574 RESID 78 (R): 3.342 0.006 0.970 -0.977 0.379 1.125 RESID 79 (E): -0.751 -0.026 0.809 -0.066 -0.103 -0.426 RESID 80 (A): 1.623 -0.335 1.558 0.136 -1.373 -0.865 RESID 81 (E): -2.145 -0.063 -3.718 -0.670 1.979 -0.156 RESID 82 (P): ----- 0.545 0.782 -1.153 0.944 ----- RESID 83 (R): 0.687 -0.009 1.244 -0.217 0.371 0.475 RESID 84 (V): -8.626 -0.118 -0.355 -0.621 0.275 -0.019 RESID 85 (L): 0.136 0.129 1.262 -0.573 0.308 -0.642 RESID 86 (R): -1.978 0.220 1.604 -0.633 1.397 0.636 RESID 87 (L): -1.448 0.100 0.036 1.103 1.965 0.724 RESID 88 (N): 2.115 -0.041 -0.065 -0.844 0.471 -0.714 RESID 89 (E): -4.000 -0.938 -0.503 -0.271 -1.207 -0.627 RESID 90 (S): 4.209 0.076 -0.967 0.969 0.714 -0.456 RESID 91 (L): -2.988 -0.351 0.662 0.221 -1.986 1.181 RESID 92 (T): 1.367 -0.169 0.082 0.026 -0.140 0.108 RESID 93 (A): -0.930 0.359 1.723 0.667 -0.281 0.570 RESID 94 (V): -2.941 0.065 -0.144 -0.992 -0.036 0.610 RESID 95 (V): -5.668 0.421 0.686 -1.155 0.968 0.438 RESID 96 (C): 2.637 0.437 -1.476 -3.901 15.766 0.511 RESID 97 (G): 1.525 ----- -0.065 1.143 ----- -0.375 RESID 98 (K): -4.960 0.067 -0.518 -0.491 0.149 -0.347 RESID 99 (M): -2.255 0.308 1.860 -0.437 1.093 -0.051 RESID 100 (K): 1.324 -0.011 -0.199 -0.549 -0.731 0.552 RESID 101 (G): 2.213 ----- -0.610 0.190 ----- 0.765 RESID 102 (K): -0.309 0.446 0.737 -1.951 1.570 0.686 RESID 103 (G): 2.218 ----- -0.503 1.686 ----- 0.247 RESID 104 (S): -1.513 -0.095 0.361 0.967 0.340 0.801 RESID 105 (C): -3.171 0.216 0.773 -3.448 13.495 1.102 RESID 106 (T): -6.513 0.626 0.980 -3.404 0.647 -0.791 RESID 107 (D): 2.807 -0.416 1.605 0.179 -3.435 -0.093 RESID 108 (G): -1.051 ----- 1.072 0.731 ----- 0.523 RESID 109 (E): 0.771 0.226 1.011 -0.061 0.649 0.506 RESID 110 (E): -7.335 -0.148 1.960 -0.639 -0.319 0.266 RESID 111 (I): -2.186 -0.009 2.214 -0.055 1.401 -0.255 RESID 112 (F): -5.679 0.275 0.439 2.197 2.928 0.551 RESID 113 (R): -3.893 0.336 0.998 1.397 1.992 1.889 RESID 114 (G): -3.372 ----- -0.152 -1.492 ----- -0.044 RESID 115 (N): -0.795 -0.024 -0.249 0.066 -0.663 0.092 RESID 116 (D): 1.726 -0.065 -0.864 2.111 1.694 0.296 RESID 117 (A): 2.328 0.241 -0.836 -0.572 1.444 0.646 RESID 118 (E): -0.082 -0.101 2.458 -1.142 -0.683 0.088 RESID 119 (C): 2.631 0.081 0.118 -1.043 13.073 0.553 RESID 120 (R): 1.591 -0.094 -1.172 0.629 0.884 0.047 RESID 121 (P): ----- -0.159 0.682 0.868 0.202 ----- RESID 122 (F): -1.281 -0.058 0.696 1.215 -2.252 -0.441 RESID 123 (T): 4.683 -0.423 -0.809 0.816 -0.234 0.270 DATA CS_STAT_INFO N RMS: 3.561 ppm Count: 113 Average Difference: 0.019 +/- 3.577 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 128 Average Difference: -0.016 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.149 ppm Count: 116 Average Difference: -0.226 +/- 1.131 ppm DATA CS_STAT_INFO CA RMS: 1.224 ppm Count: 117 Average Difference: -0.042 +/- 1.229 ppm DATA CS_STAT_INFO CB RMS: 3.084 ppm Count: 106 Average Difference: -0.733 +/- 3.010 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 113 Average Difference: -0.191 +/- 0.544 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 7 (R): N 122.494 122.494 122.327 0.167 RESID 7 (R): HA 4.350 4.350 4.432 -0.082 RESID 7 (R): C 177.037 177.037 175.065 1.972 RESID 7 (R): CA 56.724 56.724 55.949 0.775 RESID 7 (R): CB 30.881 30.881 31.286 -0.405 RESID 7 (R): H 8.649 8.649 8.160 0.489 RESID 8 (S): N 117.535 117.535 113.751 3.784 RESID 8 (S): HA 4.384 4.384 4.763 -0.379 RESID 8 (S): C 174.613 174.613 173.239 1.374 RESID 8 (S): CA 59.412 59.412 57.432 1.980 RESID 8 (S): CB 63.686 63.686 65.115 -1.429 RESID 8 (S): H 8.522 8.522 8.189 0.333 RESID 9 (A): N 126.336 126.336 127.512 -1.176 RESID 9 (A): HA 4.465 4.465 4.481 -0.016 RESID 9 (A): C 178.349 178.349 178.714 -0.365 RESID 9 (A): CA 53.067 53.067 52.343 0.724 RESID 9 (A): CB 18.914 18.914 19.946 -1.032 RESID 9 (A): H 8.415 8.415 8.398 0.017 RESID 10 (N): N 121.438 121.438 118.443 2.995 RESID 10 (N): HA 4.686 4.686 4.708 -0.022 RESID 10 (N): C 175.571 175.571 175.668 -0.097 RESID 10 (N): CA 53.247 53.247 53.972 -0.725 RESID 10 (N): CB 39.125 39.125 36.864 2.260 RESID 10 (N): H 9.263 9.263 9.325 -0.062 RESID 11 (L): N 125.021 125.021 120.816 4.205 RESID 11 (L): HA 3.621 3.621 2.910 0.711 RESID 11 (L): C 178.567 178.567 177.896 0.671 RESID 11 (L): CA 58.886 58.886 57.500 1.386 RESID 11 (L): CB 42.260 42.260 41.234 1.026 RESID 11 (L): H 8.560 8.560 7.814 0.746 RESID 12 (R): N 117.977 117.977 118.195 -0.218 RESID 12 (R): HA 4.134 4.134 4.143 -0.009 RESID 12 (R): C 179.350 179.350 178.369 0.981 RESID 12 (R): CA 60.347 60.347 58.658 1.689 RESID 12 (R): CB 29.691 29.691 29.087 0.604 RESID 12 (R): H 8.114 8.114 8.245 -0.131 RESID 13 (A): N 123.280 123.280 121.089 2.191 RESID 13 (A): HA 4.213 4.213 4.361 -0.148 RESID 13 (A): C 180.957 180.957 179.141 1.816 RESID 13 (A): CA 54.402 54.402 54.398 0.004 RESID 13 (A): CB 17.869 17.869 18.410 -0.541 RESID 13 (A): H 7.871 7.871 7.862 0.009 RESID 14 (A): N 122.111 122.111 121.342 0.769 RESID 14 (A): HA 3.705 3.705 4.038 -0.333 RESID 14 (A): C 178.578 178.578 179.164 -0.586 RESID 14 (A): CA 55.404 55.404 54.632 0.772 RESID 14 (A): CB 17.260 17.260 17.877 -0.617 RESID 14 (A): H 7.930 7.930 7.332 0.598 RESID 15 (H): N 118.502 118.502 118.404 0.098 RESID 15 (H): HA 3.776 3.776 4.202 -0.426 RESID 15 (H): C 176.304 176.304 177.006 -0.702 RESID 15 (H): CA 60.031 60.031 59.898 0.133 RESID 15 (H): CB 31.370 31.370 29.705 1.665 RESID 15 (H): H 8.422 8.422 8.807 -0.385 RESID 16 (A): N 120.116 120.116 119.183 0.933 RESID 16 (A): HA 3.854 3.854 4.325 -0.471 RESID 16 (A): C 180.644 180.644 178.552 2.092 RESID 16 (A): CA 55.471 55.471 53.586 1.885 RESID 16 (A): CB 17.802 17.802 18.761 -0.959 RESID 16 (A): H 7.980 7.980 7.596 0.385 RESID 17 (A): N 121.281 121.281 123.358 -2.077 RESID 17 (A): HA 4.176 4.176 4.047 0.129 RESID 17 (A): C 180.122 180.122 179.057 1.065 RESID 17 (A): CA 54.469 54.469 54.827 -0.358 RESID 17 (A): CB 20.140 20.140 18.551 1.589 RESID 17 (A): H 7.465 7.465 7.456 0.009 RESID 18 (L): N 120.262 120.262 118.221 2.041 RESID 18 (L): HA 3.807 3.807 4.033 -0.226 RESID 18 (L): C 178.766 178.766 179.333 -0.567 RESID 18 (L): CA 58.744 58.744 57.292 1.452 RESID 18 (L): CB 40.711 40.711 39.824 0.887 RESID 18 (L): H 8.468 8.468 8.485 -0.017 RESID 19 (L): N 119.078 119.078 121.347 -2.269 RESID 19 (L): HA 3.862 3.862 4.157 -0.295 RESID 19 (L): C 179.517 179.517 178.359 1.158 RESID 19 (L): CA 58.009 58.009 58.529 -0.520 RESID 19 (L): CB 41.445 41.445 41.070 0.375 RESID 19 (L): H 8.029 8.029 7.557 0.472 RESID 20 (E): N 121.499 121.499 119.569 1.930 RESID 20 (E): HA 4.027 4.027 4.014 0.013 RESID 20 (E): C 180.289 180.289 179.270 1.019 RESID 20 (E): CA 59.879 59.879 59.559 0.320 RESID 20 (E): CB 29.290 29.290 29.382 -0.092 RESID 20 (E): H 7.895 7.895 8.588 -0.693 RESID 21 (N): N 119.066 119.066 117.346 1.720 RESID 21 (N): HA 4.538 4.538 4.674 -0.136 RESID 21 (N): C 177.368 177.368 177.250 0.118 RESID 21 (N): CA 55.872 55.872 55.726 0.146 RESID 21 (N): CB 40.444 40.444 38.968 1.476 RESID 21 (N): H 8.373 8.373 8.445 -0.072 RESID 22 (A): N 125.274 125.274 124.249 1.025 RESID 22 (A): HA 3.773 3.773 3.987 -0.214 RESID 22 (A): C 179.402 179.402 179.874 -0.472 RESID 22 (A): CA 55.471 55.471 55.240 0.231 RESID 22 (A): CB 18.220 18.220 18.615 -0.395 RESID 22 (A): H 8.886 8.886 8.402 0.484 RESID 23 (R): N 119.945 119.945 116.778 3.167 RESID 23 (R): HA 4.197 4.197 4.193 0.004 RESID 23 (R): C 179.726 179.726 178.463 1.263 RESID 23 (R): CA 59.812 59.812 58.838 0.974 RESID 23 (R): CB 29.691 29.691 29.732 -0.041 RESID 23 (R): H 8.168 8.168 8.274 -0.106 RESID 24 (F): N 121.222 121.222 120.616 0.606 RESID 24 (F): HA 4.367 4.367 4.362 0.005 RESID 24 (F): C 177.410 177.410 177.871 -0.461 RESID 24 (F): CA 61.348 61.348 61.732 -0.384 RESID 24 (F): CB 37.906 37.906 39.082 -1.176 RESID 24 (F): H 7.658 7.658 7.656 0.002 RESID 25 (M): N 120.355 120.355 118.872 1.483 RESID 25 (M): HA 4.300 4.300 4.400 -0.100 RESID 25 (M): C 179.371 179.371 178.317 1.054 RESID 25 (M): CA 55.939 55.939 56.687 -0.748 RESID 25 (M): CB 29.424 29.424 31.210 -1.786 RESID 25 (M): H 8.358 8.358 9.014 -0.656 RESID 26 (E): N 120.164 120.164 119.578 0.586 RESID 26 (E): HA 4.338 4.338 4.270 0.068 RESID 26 (E): C 179.934 179.934 179.865 0.069 RESID 26 (E): CA 60.053 60.053 59.551 0.502 RESID 26 (E): CB 29.484 29.484 29.528 -0.044 RESID 26 (E): H 8.441 8.441 8.556 -0.115 RESID 27 (Q): N 121.309 121.309 119.007 2.302 RESID 27 (Q): HA 4.132 4.132 4.207 -0.075 RESID 27 (Q): C 178.307 178.307 178.187 0.120 RESID 27 (Q): CA 58.610 58.610 58.208 0.402 RESID 27 (Q): CB 28.088 28.088 28.800 -0.712 RESID 27 (Q): H 8.001 8.001 8.228 -0.227 RESID 28 (F): N 124.569 124.569 121.789 2.780 RESID 28 (F): HA 3.814 3.814 3.981 -0.167 RESID 28 (F): C 177.717 177.717 177.605 0.112 RESID 28 (F): CA 62.192 62.192 61.575 0.617 RESID 28 (F): CB 39.343 39.343 38.994 0.349 RESID 28 (F): H 8.760 8.760 8.336 0.424 RESID 29 (Y): N 121.726 121.726 119.497 2.229 RESID 29 (Y): HA 3.795 3.795 4.092 -0.297 RESID 29 (Y): C 179.079 179.079 176.777 2.302 RESID 29 (Y): CA 60.948 60.948 61.029 -0.080 RESID 29 (Y): CB 38.707 38.707 38.543 0.164 RESID 29 (Y): H 8.956 8.956 8.360 0.596 RESID 30 (A): N 121.142 121.142 120.007 1.135 RESID 30 (A): HA 4.048 4.048 4.010 0.038 RESID 30 (A): C 174.781 174.781 178.498 -3.717 RESID 30 (A): CA 54.870 54.870 54.118 0.752 RESID 30 (A): CB 17.869 17.869 18.232 -0.363 RESID 30 (A): H 8.063 8.063 7.611 0.452 RESID 31 (K): N 114.745 114.745 115.550 -0.805 RESID 31 (K): HA 4.188 4.188 4.195 -0.007 RESID 31 (K): C 177.744 177.744 177.163 0.581 RESID 31 (K): CA 57.408 57.408 57.462 -0.053 RESID 31 (K): CB 33.175 33.175 33.360 -0.185 RESID 31 (K): H 7.172 7.172 7.936 -0.764 RESID 32 (K): N 117.388 117.388 117.406 -0.018 RESID 32 (K): HA 4.113 4.113 4.223 -0.110 RESID 32 (K): C 177.747 177.747 176.664 1.083 RESID 32 (K): CA 55.805 55.805 56.250 -0.445 RESID 32 (K): CB 33.898 33.898 34.387 -0.489 RESID 32 (K): H 8.154 8.154 7.711 0.443 RESID 33 (G): N 109.017 109.017 105.611 3.406 RESID 33 (G): C 171.798 171.798 173.511 -1.713 RESID 33 (G): CA 44.651 44.651 44.919 -0.268 RESID 33 (G): H 8.945 8.945 8.372 0.573 RESID 34 (S): N 110.165 110.165 114.267 -4.102 RESID 34 (S): HA 4.136 4.136 5.355 -1.219 RESID 34 (S): C 172.862 172.862 173.640 -0.778 RESID 34 (S): CA 56.673 56.673 58.163 -1.490 RESID 34 (S): CB 64.621 64.621 66.467 -1.846 RESID 34 (S): H 6.756 6.756 7.604 -0.848 RESID 35 (F): N 121.132 121.132 122.857 -1.725 RESID 35 (F): HA 5.114 5.114 4.820 0.294 RESID 35 (F): C 172.888 172.888 175.511 -2.623 RESID 35 (F): CA 59.260 59.260 59.834 -0.574 RESID 35 (F): CB 40.488 40.488 41.123 -0.635 RESID 35 (F): H 9.403 9.403 9.320 0.083 RESID 36 (K): N 114.841 114.841 120.968 -6.127 RESID 36 (K): HA 4.384 4.384 4.465 -0.081 RESID 36 (K): C 177.118 177.118 176.497 0.621 RESID 36 (K): CA 56.272 56.272 56.209 0.063 RESID 36 (K): CB 33.097 33.097 33.235 -0.138 RESID 36 (K): H 8.536 8.536 8.156 0.380 RESID 37 (L): N 124.789 124.789 120.665 4.124 RESID 37 (L): HA 4.450 4.450 4.759 -0.309 RESID 37 (L): C 177.535 177.535 177.136 0.399 RESID 37 (L): CA 57.742 57.742 55.562 2.180 RESID 37 (L): CB 44.251 44.251 42.355 1.896 RESID 37 (L): H 8.503 8.503 8.515 -0.012 RESID 38 (T): N 108.556 108.556 112.391 -3.835 RESID 38 (T): HA 4.619 4.619 4.562 0.057 RESID 38 (T): C 173.947 173.947 173.198 0.749 RESID 38 (T): CA 58.944 58.944 59.299 -0.355 RESID 38 (T): CB 71.818 71.818 69.865 1.953 RESID 38 (T): H 8.189 8.189 7.613 0.576 RESID 39 (S): N 110.757 110.757 116.917 -6.160 RESID 39 (S): HA 4.057 4.057 4.501 -0.444 RESID 39 (S): C 174.904 174.904 174.912 -0.008 RESID 39 (S): CA 60.938 60.938 59.051 1.887 RESID 39 (S): CB 63.218 63.218 63.342 -0.124 RESID 39 (S): H 8.590 8.590 8.373 0.217 RESID 40 (T): N 129.807 129.807 112.570 17.237 RESID 40 (T): HA 4.453 4.453 3.838 0.615 RESID 40 (T): C 174.928 174.928 173.041 1.887 RESID 40 (T): CA 60.351 60.351 62.414 -2.063 RESID 40 (T): CB 69.910 69.910 67.033 2.877 RESID 40 (T): H 7.570 7.570 8.154 -0.584 RESID 41 (K): N 125.614 125.614 118.377 7.237 RESID 41 (K): HA 4.712 4.712 4.628 0.084 RESID 41 (K): C 174.907 174.907 174.360 0.547 RESID 41 (K): CA 55.738 55.738 54.407 1.331 RESID 41 (K): CB 37.042 37.042 35.312 1.730 RESID 41 (K): H 7.425 7.425 7.677 -0.252 RESID 42 (W): N 124.827 124.827 122.034 2.793 RESID 42 (W): HA 5.102 5.102 5.116 -0.014 RESID 42 (W): C 173.384 173.384 174.575 -1.191 RESID 42 (W): CA 54.402 54.402 53.370 1.032 RESID 42 (W): CB 29.891 29.891 30.618 -0.727 RESID 42 (W): H 8.590 8.590 8.619 -0.029 RESID 43 (P): HA 4.447 4.447 4.545 -0.098 RESID 43 (P): C 174.990 174.990 176.127 -1.137 RESID 43 (P): CA 62.551 62.551 62.872 -0.321 RESID 43 (P): CB 32.095 32.095 32.505 -0.409 RESID 44 (E): N 120.080 120.080 122.614 -2.534 RESID 44 (E): HA 3.965 3.965 4.168 -0.203 RESID 44 (E): C 175.699 175.699 176.363 -0.664 RESID 44 (E): CA 56.206 56.206 56.422 -0.216 RESID 44 (E): CB 29.582 29.582 30.659 -1.077 RESID 44 (E): H 8.134 8.134 8.439 -0.305 RESID 45 (L): N 125.972 125.972 123.109 2.863 RESID 45 (L): HA 3.963 3.963 4.629 -0.666 RESID 45 (L): C 176.242 176.242 175.629 0.613 RESID 45 (L): CA 51.731 51.731 52.728 -0.997 RESID 45 (L): CB 41.312 41.312 41.711 -0.399 RESID 45 (L): H 8.363 8.363 8.087 0.276 RESID 46 (P): HA 4.174 4.174 4.139 0.035 RESID 46 (P): C 177.702 177.702 176.027 1.675 RESID 46 (P): CA 63.820 63.820 63.568 0.252 RESID 46 (P): CB 31.561 31.561 31.924 -0.363 RESID 47 (V): N 119.474 119.474 118.010 1.464 RESID 47 (V): HA 4.235 4.235 3.918 0.317 RESID 47 (V): C 175.178 175.178 175.259 -0.081 RESID 47 (V): CA 62.016 62.016 62.449 -0.433 RESID 47 (V): CB 32.148 32.148 32.914 -0.766 RESID 47 (V): H 7.836 7.836 7.952 -0.116 RESID 48 (K): N 124.385 124.385 123.815 0.570 RESID 48 (K): HA 4.309 4.309 4.578 -0.269 RESID 48 (K): C 176.534 176.534 175.481 1.053 RESID 48 (K): CA 57.141 57.141 56.221 0.920 RESID 48 (K): CB 33.832 33.832 33.563 0.269 RESID 48 (K): H 8.638 8.638 8.378 0.260 RESID 49 (E): N 118.262 118.262 118.274 -0.012 RESID 49 (E): HA 5.231 5.231 4.575 0.656 RESID 49 (E): C 174.552 174.552 174.373 0.179 RESID 49 (E): CA 55.271 55.271 55.805 -0.534 RESID 49 (E): CB 33.297 33.297 31.706 1.591 RESID 49 (E): H 7.473 7.473 7.735 -0.262 RESID 50 (A): N 124.186 124.186 127.989 -3.803 RESID 50 (A): HA 4.451 4.451 4.579 -0.128 RESID 50 (A): C 177.890 177.890 177.639 0.251 RESID 50 (A): CA 53.133 53.133 51.402 1.731 RESID 50 (A): CB 23.613 23.613 20.256 3.357 RESID 50 (A): H 8.902 8.902 8.914 -0.012 RESID 51 (G): N 109.041 109.041 106.107 2.934 RESID 51 (G): C 173.759 173.759 175.077 -1.318 RESID 51 (G): CA 47.657 47.657 46.036 1.621 RESID 51 (G): H 9.113 9.113 8.834 0.279 RESID 52 (G): N 104.272 104.272 105.228 -0.956 RESID 52 (G): C 174.156 174.156 172.995 1.161 RESID 52 (G): CA 45.520 45.520 45.180 0.340 RESID 52 (G): H 8.873 8.873 8.277 0.596 RESID 53 (F): N 120.324 120.324 119.835 0.489 RESID 53 (F): HA 5.157 5.157 5.282 -0.125 RESID 53 (F): C 175.574 175.574 174.255 1.319 RESID 53 (F): CA 56.940 56.940 55.512 1.428 RESID 53 (F): CB 41.379 41.379 42.995 -1.616 RESID 53 (F): H 8.278 8.278 7.613 0.665 RESID 54 (C): N 116.465 116.465 120.452 -3.987 RESID 54 (C): HA 5.660 5.660 4.812 0.848 RESID 54 (C): C 173.092 173.092 172.930 0.162 RESID 54 (C): CA 54.997 54.997 58.608 -3.611 RESID 54 (C): CB 44.496 44.496 28.667 15.829 RESID 54 (C): H 9.911 9.911 9.053 0.858 RESID 55 (I): N 119.910 119.910 125.819 -5.909 RESID 55 (I): HA 5.311 5.311 5.291 0.020 RESID 55 (I): C 175.366 175.366 175.388 -0.022 RESID 55 (I): CA 60.480 60.480 59.759 0.721 RESID 55 (I): CB 40.699 40.699 41.482 -0.783 RESID 55 (I): H 7.971 7.971 8.625 -0.654 RESID 56 (R): N 122.445 122.445 121.251 1.194 RESID 56 (R): HA 4.621 4.621 4.699 -0.078 RESID 56 (R): C 174.948 174.948 174.275 0.673 RESID 56 (R): CA 53.467 53.467 54.158 -0.691 RESID 56 (R): CB 36.410 36.410 35.075 1.335 RESID 56 (R): H 8.927 8.927 8.391 0.536 RESID 57 (M): N 119.875 119.875 120.411 -0.536 RESID 57 (M): HA 4.574 4.574 4.327 0.247 RESID 57 (M): C 175.845 175.845 176.014 -0.169 RESID 57 (M): CA 55.204 55.204 56.246 -1.042 RESID 57 (M): CB 32.162 32.162 33.846 -1.684 RESID 57 (M): H 9.022 9.022 8.710 0.312 RESID 58 (S): N 114.338 114.338 117.514 -3.176 RESID 58 (S): HA 5.138 5.138 4.304 0.834 RESID 58 (S): C 175.866 175.866 175.027 0.839 RESID 58 (S): CA 56.084 56.084 59.605 -3.521 RESID 58 (S): CB 63.977 63.977 63.973 0.004 RESID 58 (S): H 8.559 8.559 8.453 0.106 RESID 59 (G): N 116.880 116.880 108.527 8.353 RESID 59 (G): C 172.257 172.257 173.879 -1.622 RESID 59 (G): CA 43.702 43.702 45.084 -1.382 RESID 59 (G): H 8.919 8.919 8.209 0.710 RESID 60 (Q): N 121.745 121.745 119.083 2.662 RESID 60 (Q): HA 4.391 4.391 4.440 -0.049 RESID 60 (Q): C 177.222 177.222 176.965 0.257 RESID 60 (Q): CA 56.005 56.005 56.337 -0.332 RESID 60 (Q): CB 28.842 28.842 29.255 -0.413 RESID 60 (Q): H 8.575 8.575 8.354 0.221 RESID 61 (A): N 128.305 128.305 125.357 2.948 RESID 61 (A): HA 3.399 3.399 3.961 -0.562 RESID 61 (A): C 178.704 178.704 179.345 -0.641 RESID 61 (A): CA 55.289 55.289 54.931 0.358 RESID 61 (A): CB 15.932 15.932 17.878 -1.946 RESID 61 (A): H 8.576 8.576 8.223 0.353 RESID 62 (K): N 114.337 114.337 118.377 -4.040 RESID 62 (K): HA 4.176 4.176 4.231 -0.055 RESID 62 (K): C 177.327 177.327 177.260 0.067 RESID 62 (K): CA 58.076 58.076 57.581 0.495 RESID 62 (K): CB 32.295 32.295 32.594 -0.299 RESID 62 (K): H 8.272 8.272 8.148 0.124 RESID 63 (G): N 107.059 107.059 107.803 -0.744 RESID 63 (G): C 173.759 173.759 172.783 0.976 RESID 63 (G): CA 44.785 44.785 44.325 0.460 RESID 63 (G): H 7.813 7.813 8.201 -0.388 RESID 64 (I): N 122.496 122.496 122.307 0.189 RESID 64 (I): HA 4.456 4.456 4.452 0.004 RESID 64 (I): C 176.033 176.033 176.056 -0.023 RESID 64 (I): CA 58.543 58.543 57.739 0.804 RESID 64 (I): CB 37.972 37.972 40.131 -2.159 RESID 64 (I): H 7.256 7.256 7.382 -0.126 RESID 65 (L): N 128.858 128.858 122.666 6.192 RESID 65 (L): HA 4.253 4.253 4.154 0.099 RESID 65 (L): C 178.203 178.203 176.077 2.126 RESID 65 (L): CA 55.538 55.538 56.342 -0.804 RESID 65 (L): CB 42.536 42.536 42.241 0.295 RESID 65 (L): H 8.417 8.417 8.494 -0.077 RESID 66 (E): N 119.109 119.109 122.453 -3.344 RESID 66 (E): HA 4.241 4.241 4.517 -0.276 RESID 66 (E): C 177.436 177.436 176.406 1.030 RESID 66 (E): CA 57.258 57.258 56.479 0.779 RESID 66 (E): CB 29.099 29.099 31.922 -2.823 RESID 66 (E): H 8.590 8.590 8.365 0.225 RESID 67 (G): N 108.490 108.490 111.087 -2.597 RESID 67 (G): C 173.551 173.551 172.777 0.774 RESID 67 (G): CA 46.121 46.121 45.507 0.614 RESID 67 (G): H 9.498 9.498 8.375 1.123 RESID 68 (K): N 117.773 117.773 117.681 0.092 RESID 68 (K): HA 4.796 4.796 4.060 0.736 RESID 68 (K): C 175.637 175.637 174.141 1.496 RESID 68 (K): CA 54.269 54.269 54.444 -0.175 RESID 68 (K): CB 35.702 35.702 34.569 1.133 RESID 68 (K): H 7.604 7.604 7.445 0.159 RESID 69 (F): N 114.518 114.518 121.823 -7.305 RESID 69 (F): HA 4.472 4.472 4.712 -0.240 RESID 69 (F): C 172.591 172.591 174.661 -2.070 RESID 69 (F): CA 59.078 59.078 55.796 3.282 RESID 69 (F): CB 40.377 40.377 40.429 -0.052 RESID 69 (F): H 8.439 8.439 8.070 0.369 RESID 70 (T): N 115.260 115.260 117.795 -2.535 RESID 70 (T): HA 4.602 4.602 4.781 -0.179 RESID 70 (T): C 172.508 172.508 172.547 -0.039 RESID 70 (T): CA 62.484 62.484 61.282 1.202 RESID 70 (T): CB 71.367 71.367 71.906 -0.539 RESID 70 (T): H 8.474 8.474 8.414 0.060 RESID 71 (L): N 128.144 128.144 122.121 6.023 RESID 71 (L): HA 4.508 4.508 4.632 -0.124 RESID 71 (L): CA 53.935 53.935 53.298 0.637 RESID 71 (L): CB 46.855 46.855 45.949 0.906 RESID 71 (L): H 9.284 9.284 8.033 1.251 RESID 72 (K): N 122.603 122.603 120.747 1.856 RESID 72 (K): HA 5.388 5.388 5.012 0.376 RESID 72 (K): C 171.972 171.972 174.545 -2.573 RESID 72 (K): CA 54.402 54.402 53.771 0.631 RESID 72 (K): CB 38.592 38.592 35.894 2.698 RESID 72 (K): H 9.123 9.123 7.754 1.369 RESID 73 (A): N 128.927 128.927 128.159 0.768 RESID 73 (A): HA 5.851 5.851 5.501 0.350 RESID 73 (A): C 175.324 175.324 175.497 -0.173 RESID 73 (A): CA 49.126 49.126 49.718 -0.592 RESID 73 (A): CB 21.476 21.476 22.765 -1.288 RESID 73 (A): H 9.178 9.178 8.934 0.244 RESID 74 (V): N 123.425 123.425 120.627 2.798 RESID 74 (V): HA 4.139 4.139 4.016 0.123 RESID 74 (V): C 173.425 173.425 174.657 -1.232 RESID 74 (V): CA 60.850 60.850 60.448 0.402 RESID 74 (V): CB 35.768 35.768 35.906 -0.138 RESID 74 (V): H 8.727 8.727 8.858 -0.131 RESID 75 (A): N 130.762 130.762 128.962 1.800 RESID 75 (A): HA 3.658 3.658 3.430 0.228 RESID 75 (A): C 177.327 177.327 178.752 -1.425 RESID 75 (A): CA 53.200 53.200 52.191 1.009 RESID 75 (A): CB 19.606 19.606 18.570 1.036 RESID 75 (A): H 9.164 9.164 7.523 1.641 RESID 76 (L): N 119.175 119.175 124.566 -5.391 RESID 76 (L): HA 3.794 3.794 3.988 -0.194 RESID 76 (L): C 178.036 178.036 177.870 0.166 RESID 76 (L): CA 58.276 58.276 57.452 0.824 RESID 76 (L): CB 41.846 41.846 41.937 -0.091 RESID 76 (L): H 8.269 8.269 8.732 -0.463 RESID 77 (D): N 115.777 115.777 115.431 0.346 RESID 77 (D): HA 4.796 4.796 4.766 0.030 RESID 77 (D): C 176.012 176.012 176.888 -0.876 RESID 77 (D): CA 51.731 51.731 53.929 -2.199 RESID 77 (D): CB 40.176 40.176 40.196 -0.020 RESID 77 (D): H 7.715 7.715 8.096 -0.381 RESID 78 (R): N 122.846 122.846 119.392 3.454 RESID 78 (R): HA 4.083 4.083 4.084 -0.001 RESID 78 (R): C 177.869 177.869 176.886 0.983 RESID 78 (R): CA 57.408 57.408 58.489 -1.081 RESID 78 (R): CB 29.624 29.624 29.237 0.387 RESID 78 (R): H 8.408 8.408 7.492 0.916 RESID 79 (E): N 118.091 118.091 118.888 -0.797 RESID 79 (E): HA 4.019 4.019 4.051 -0.032 RESID 79 (E): C 177.930 177.930 177.107 0.823 RESID 79 (E): CA 58.324 58.324 58.356 -0.032 RESID 79 (E): CB 29.134 29.134 29.231 -0.097 RESID 79 (E): H 7.888 7.888 8.247 -0.359 RESID 80 (A): N 120.528 120.528 119.176 1.352 RESID 80 (A): HA 4.102 4.102 4.448 -0.346 RESID 80 (A): C 178.142 178.142 176.355 1.787 RESID 80 (A): CA 53.067 53.067 52.709 0.358 RESID 80 (A): CB 19.272 19.272 20.541 -1.269 RESID 80 (A): H 7.175 7.175 8.181 -1.006 RESID 81 (E): N 115.377 115.377 118.301 -2.924 RESID 81 (E): HA 4.762 4.762 4.744 0.018 RESID 81 (E): C 171.047 171.047 174.596 -3.549 RESID 81 (E): CA 52.198 52.198 52.581 -0.383 RESID 81 (E): CB 30.693 30.693 29.766 0.927 RESID 81 (E): H 7.457 7.457 7.472 -0.015 RESID 82 (P): HA 4.697 4.697 4.286 0.411 RESID 82 (P): C 177.636 177.636 176.489 1.147 RESID 82 (P): CA 62.591 62.591 63.659 -1.068 RESID 82 (P): CB 32.832 32.832 32.118 0.714 RESID 83 (R): N 118.488 118.488 117.972 0.516 RESID 83 (R): HA 4.574 4.574 4.291 0.283 RESID 83 (R): C 176.870 176.870 175.842 1.028 RESID 83 (R): CA 57.044 57.044 57.206 -0.163 RESID 83 (R): CB 31.176 31.176 30.684 0.492 RESID 83 (R): H 8.554 8.554 7.761 0.793 RESID 84 (V): N 111.376 111.376 118.914 -7.538 RESID 84 (V): HA 5.027 5.027 5.036 -0.009 RESID 84 (V): C 174.302 174.302 174.451 -0.149 RESID 84 (V): CA 58.543 58.543 60.599 -2.057 RESID 84 (V): CB 34.690 34.690 34.995 -0.305 RESID 84 (V): H 8.304 8.304 8.249 0.055 RESID 85 (L): N 122.000 122.000 121.895 0.105 RESID 85 (L): HA 5.328 5.328 5.215 0.113 RESID 85 (L): C 175.491 175.491 174.239 1.252 RESID 85 (L): CA 52.866 52.866 53.223 -0.357 RESID 85 (L): CB 47.122 47.122 47.000 0.122 RESID 85 (L): H 8.095 8.095 8.738 -0.642 RESID 86 (R): N 119.409 119.409 121.516 -2.107 RESID 86 (R): HA 5.470 5.470 5.325 0.145 RESID 86 (R): C 174.928 174.928 173.381 1.547 RESID 86 (R): CA 54.202 54.202 54.808 -0.606 RESID 86 (R): CB 35.635 35.635 34.280 1.355 RESID 86 (R): H 8.851 8.851 8.184 0.667 RESID 87 (L): N 122.550 122.550 123.959 -1.409 RESID 87 (L): HA 5.074 5.074 5.055 0.019 RESID 87 (L): C 174.406 174.406 174.270 0.136 RESID 87 (L): CA 55.004 55.004 53.901 1.103 RESID 87 (L): CB 48.124 48.124 46.368 1.756 RESID 87 (L): H 8.798 8.798 8.033 0.765 RESID 88 (N): N 125.347 125.347 123.414 1.933 RESID 88 (N): HA 5.423 5.423 5.454 -0.031 RESID 88 (N): C 176.576 176.576 176.910 -0.334 RESID 88 (N): CA 50.863 50.863 51.168 -0.305 RESID 88 (N): CB 40.577 40.577 39.935 0.642 RESID 88 (N): H 7.376 7.376 8.159 -0.783 RESID 89 (E): N 114.953 114.953 118.672 -3.719 RESID 89 (E): HA 3.396 3.396 4.335 -0.939 RESID 89 (E): C 176.684 176.684 177.197 -0.513 RESID 89 (E): CA 58.540 58.540 58.759 -0.219 RESID 89 (E): CB 27.870 27.870 29.164 -1.294 RESID 89 (E): H 7.586 7.586 8.389 -0.803 RESID 90 (S): N 117.110 117.110 113.753 3.357 RESID 90 (S): HA 4.442 4.442 4.452 -0.010 RESID 90 (S): C 174.051 174.051 174.301 -0.250 RESID 90 (S): CA 58.895 58.895 58.091 0.804 RESID 90 (S): CB 63.886 63.886 63.471 0.415 RESID 90 (S): H 7.385 7.385 7.736 -0.351 RESID 91 (L): N 116.559 116.559 118.153 -1.594 RESID 91 (L): HA 3.697 3.697 4.043 -0.346 RESID 91 (L): C 175.825 175.825 175.721 0.104 RESID 91 (L): CA 56.042 56.042 56.060 -0.018 RESID 91 (L): CB 37.705 37.705 39.044 -1.339 RESID 91 (L): H 8.704 8.704 7.901 0.803 RESID 92 (T): N 115.529 115.529 116.017 -0.488 RESID 92 (T): HA 4.254 4.254 4.429 -0.175 RESID 92 (T): C 173.425 173.425 173.072 0.353 RESID 92 (T): CA 62.617 62.617 62.700 -0.083 RESID 92 (T): CB 69.096 69.096 69.475 -0.379 RESID 92 (T): H 7.704 7.704 8.399 -0.695 RESID 93 (A): N 130.459 130.459 131.366 -0.907 RESID 93 (A): HA 5.687 5.687 5.355 0.332 RESID 93 (A): C 177.201 177.201 175.428 1.773 RESID 93 (A): CA 50.262 50.262 49.563 0.699 RESID 93 (A): CB 21.810 21.810 22.188 -0.378 RESID 93 (A): H 9.002 9.002 8.440 0.562 RESID 94 (V): N 117.872 117.872 120.753 -2.881 RESID 94 (V): HA 4.904 4.904 4.849 0.055 RESID 94 (V): C 173.613 173.613 173.647 -0.034 RESID 94 (V): CA 59.679 59.679 60.613 -0.934 RESID 94 (V): CB 36.036 36.036 36.221 -0.185 RESID 94 (V): H 8.833 8.833 8.235 0.598 RESID 95 (V): N 121.842 121.842 128.156 -6.314 RESID 95 (V): HA 5.253 5.253 4.863 0.390 RESID 95 (V): C 174.552 174.552 173.715 0.837 RESID 95 (V): CA 57.942 57.942 58.630 -0.688 RESID 95 (V): CB 34.900 34.900 33.737 1.163 RESID 95 (V): H 9.286 9.286 8.685 0.601 RESID 96 (C): N 126.839 126.839 124.247 2.592 RESID 96 (C): HA 5.423 5.423 5.023 0.400 RESID 96 (C): C 174.135 174.135 175.449 -1.314 RESID 96 (C): CA 54.269 54.269 57.848 -3.579 RESID 96 (C): CB 46.455 46.455 30.739 15.716 RESID 96 (C): H 9.452 9.452 8.890 0.562 RESID 97 (G): N 109.718 109.718 108.419 1.299 RESID 97 (G): C 172.639 172.639 173.883 -1.244 RESID 97 (G): CA 46.388 46.388 44.922 1.466 RESID 97 (G): H 8.355 8.355 8.630 -0.275 RESID 98 (K): N 114.844 114.844 120.429 -5.585 RESID 98 (K): HA 4.744 4.744 4.493 0.251 RESID 98 (K): C 174.051 174.051 174.501 -0.450 RESID 98 (K): CA 54.336 54.336 55.277 -0.941 RESID 98 (K): CB 35.528 35.528 35.507 0.021 RESID 98 (K): H 7.632 7.632 7.805 -0.173 RESID 99 (M): N 124.801 124.801 127.283 -2.482 RESID 99 (M): HA 5.017 5.017 4.741 0.276 RESID 99 (M): C 176.337 176.337 174.989 1.348 RESID 99 (M): CA 54.803 54.803 54.835 -0.032 RESID 99 (M): CB 34.646 34.646 34.358 0.288 RESID 99 (M): H 8.759 8.759 8.779 -0.020 RESID 100 (K): N 126.252 126.252 125.774 0.478 RESID 100 (K): HA 4.376 4.376 4.250 0.126 RESID 100 (K): C 177.222 177.222 177.477 -0.255 RESID 100 (K): CA 56.455 56.455 58.202 -1.747 RESID 100 (K): CB 32.429 32.429 32.888 -0.459 RESID 100 (K): H 8.602 8.602 8.144 0.458 RESID 101 (G): N 108.944 108.944 105.922 3.022 RESID 101 (G): C 173.613 173.613 173.697 -0.084 RESID 101 (G): CA 44.585 44.585 44.145 0.440 RESID 101 (G): H 8.385 8.385 7.557 0.828 RESID 102 (K): N 118.594 118.594 119.098 -0.504 RESID 102 (K): HA 4.414 4.414 4.027 0.387 RESID 102 (K): C 176.867 176.867 175.652 1.215 RESID 102 (K): CA 55.872 55.872 57.849 -1.978 RESID 102 (K): CB 33.023 33.023 32.264 0.759 RESID 102 (K): H 8.436 8.436 8.350 0.086 RESID 103 (G): N 110.581 110.581 107.894 2.687 RESID 103 (G): C 171.631 171.631 172.816 -1.185 RESID 103 (G): CA 45.920 45.920 44.714 1.206 RESID 103 (G): H 8.443 8.443 8.274 0.169 RESID 104 (S): N 113.710 113.710 116.646 -2.936 RESID 104 (S): HA 4.697 4.697 4.653 0.044 RESID 104 (S): C 174.680 174.680 173.627 1.053 RESID 104 (S): CA 57.331 57.331 57.166 0.166 RESID 104 (S): CB 66.178 66.178 66.610 -0.432 RESID 104 (S): H 8.535 8.535 7.992 0.543 RESID 105 (C): N 118.835 118.835 121.541 -2.706 RESID 105 (C): HA 4.612 4.612 4.325 0.287 RESID 105 (C): C 176.502 176.502 175.558 0.944 RESID 105 (C): CA 57.136 57.136 60.322 -3.186 RESID 105 (C): CB 40.412 40.412 27.244 13.168 RESID 105 (C): H 10.009 10.009 9.113 0.896 RESID 106 (T): N 107.957 107.957 114.765 -6.808 RESID 106 (T): HA 4.574 4.574 3.967 0.607 RESID 106 (T): C 175.178 175.178 174.159 1.019 RESID 106 (T): CA 61.014 61.014 63.669 -2.655 RESID 106 (T): CB 68.495 68.495 68.088 0.407 RESID 106 (T): H 8.030 8.030 8.765 -0.735 RESID 107 (D): N 120.763 120.763 117.088 3.675 RESID 107 (D): HA 4.320 4.320 4.707 -0.387 RESID 107 (D): C 177.264 177.264 175.517 1.747 RESID 107 (D): CA 55.004 55.004 54.581 0.423 RESID 107 (D): CB 40.844 40.844 44.179 -3.335 RESID 107 (D): H 7.531 7.531 7.837 -0.306 RESID 108 (G): N 108.602 108.602 109.856 -1.254 RESID 108 (G): C 174.698 174.698 173.216 1.482 RESID 108 (G): CA 45.653 45.653 44.919 0.734 RESID 108 (G): H 8.591 8.591 8.024 0.567 RESID 109 (E): N 120.191 120.191 120.584 -0.393 RESID 109 (E): HA 4.452 4.452 4.230 0.222 RESID 109 (E): C 176.472 176.472 175.270 1.202 RESID 109 (E): CA 55.678 55.678 56.207 -0.529 RESID 109 (E): CB 30.884 30.884 29.963 0.921 RESID 109 (E): H 8.292 8.292 8.230 0.062 RESID 110 (E): N 116.857 116.857 122.678 -5.821 RESID 110 (E): HA 4.216 4.216 4.297 -0.081 RESID 110 (E): C 176.381 176.381 174.581 1.800 RESID 110 (E): CA 57.136 57.136 56.801 0.335 RESID 110 (E): CB 31.273 31.273 31.726 -0.453 RESID 110 (E): H 9.028 9.028 8.625 0.403 RESID 111 (I): N 109.164 109.164 110.065 -0.901 RESID 111 (I): HA 4.835 4.835 4.756 0.079 RESID 111 (I): C 176.868 176.868 173.737 3.131 RESID 111 (I): CA 59.142 59.142 59.111 0.031 RESID 111 (I): CB 43.115 43.115 41.295 1.820 RESID 111 (I): H 7.022 7.022 7.300 -0.278 RESID 112 (F): N 118.509 118.509 122.190 -3.681 RESID 112 (F): HA 5.112 5.112 4.875 0.237 RESID 112 (F): C 174.171 174.171 173.541 0.630 RESID 112 (F): CA 57.791 57.791 55.886 1.905 RESID 112 (F): CB 42.859 42.859 39.350 3.509 RESID 112 (F): H 8.605 8.605 7.979 0.626 RESID 113 (R): N 119.908 119.908 122.436 -2.528 RESID 113 (R): HA 4.772 4.772 4.477 0.295 RESID 113 (R): C 176.930 176.930 174.538 2.392 RESID 113 (R): CA 55.404 55.404 54.903 0.501 RESID 113 (R): CB 33.431 33.431 33.280 0.151 RESID 113 (R): H 9.352 9.352 7.428 1.924 RESID 114 (G): N 109.477 109.477 110.939 -1.462 RESID 114 (G): C 173.738 173.738 172.805 0.933 RESID 114 (G): CA 44.451 44.451 44.623 -0.172 RESID 114 (G): H 8.467 8.467 8.497 -0.030 RESID 115 (N): N 119.193 119.193 122.036 -2.843 RESID 115 (N): HA 4.734 4.734 4.890 -0.156 RESID 115 (N): C 173.530 173.530 173.040 0.490 RESID 115 (N): CA 52.733 52.733 52.352 0.381 RESID 115 (N): CB 39.642 39.642 41.297 -1.655 RESID 115 (N): H 8.523 8.523 8.483 0.040 RESID 116 (D): N 120.602 120.602 120.515 0.087 RESID 116 (D): HA 5.083 5.083 5.041 0.042 RESID 116 (D): C 174.030 174.030 174.244 -0.214 RESID 116 (D): CA 54.269 54.269 52.813 1.456 RESID 116 (D): CB 43.983 43.983 44.071 -0.088 RESID 116 (D): H 8.098 8.098 8.392 -0.294 RESID 117 (A): N 123.146 123.146 122.245 0.901 RESID 117 (A): HA 4.716 4.716 4.527 0.189 RESID 117 (A): C 175.345 175.345 176.313 -0.968 RESID 117 (A): CA 50.462 50.462 50.476 -0.014 RESID 117 (A): CB 23.145 23.145 21.566 1.579 RESID 117 (A): H 8.979 8.979 8.469 0.510 RESID 118 (E): N 115.917 115.917 115.831 0.086 RESID 118 (E): HA 3.895 3.895 3.960 -0.065 RESID 118 (E): C 177.181 177.181 174.636 2.545 RESID 118 (E): CA 56.358 56.358 57.478 -1.120 RESID 118 (E): CB 26.752 26.752 27.439 -0.687 RESID 118 (E): H 8.829 8.829 8.766 0.063 RESID 119 (C): N 119.476 119.476 116.436 3.040 RESID 119 (C): HA 5.470 5.470 5.234 0.236 RESID 119 (C): C 174.738 174.738 174.306 0.432 RESID 119 (C): CA 56.164 56.164 57.339 -1.175 RESID 119 (C): CB 44.458 44.458 31.252 13.206 RESID 119 (C): H 8.671 8.671 8.081 0.590 RESID 120 (R): N 123.444 123.444 121.787 1.657 RESID 120 (R): HA 4.925 4.925 5.009 -0.084 RESID 120 (R): C 172.028 172.028 173.171 -1.143 RESID 120 (R): CA 53.668 53.668 53.041 0.627 RESID 120 (R): CB 31.561 31.561 30.641 0.920 RESID 120 (R): H 9.238 9.238 9.206 0.032 RESID 121 (P): HA 4.546 4.546 4.713 -0.167 RESID 121 (P): C 176.138 176.138 175.459 0.679 RESID 121 (P): CA 64.020 64.020 63.111 0.909 RESID 121 (P): CB 32.162 32.162 31.982 0.180 RESID 122 (F): N 124.392 124.392 125.357 -0.965 RESID 122 (F): HA 4.706 4.706 4.795 -0.089 RESID 122 (F): C 175.032 175.032 174.283 0.749 RESID 122 (F): CA 57.408 57.408 56.328 1.080 RESID 122 (F): CB 40.377 40.377 42.791 -2.414 RESID 122 (F): H 8.335 8.335 8.751 -0.416 RESID 123 (T): N 118.912 118.912 113.178 5.734 RESID 123 (T): HA 4.140 4.140 4.605 -0.465 RESID 123 (T): C 173.071 173.071 174.195 -1.124 RESID 123 (T): CA 60.948 60.948 59.837 1.111 RESID 123 (T): CB 69.430 69.430 69.777 -0.347 RESID 123 (T): H 8.146 8.146 7.945 0.201 N HA C CA CB H RESID 8 (S): 3.784 -0.379 1.374 1.980 -1.429 0.333 RESID 9 (A): -1.176 -0.016 -0.365 0.724 -1.032 0.017 RESID 10 (N): 2.995 -0.022 -0.097 -0.725 2.260 -0.062 RESID 11 (L): 4.205 0.711 0.671 1.386 1.026 0.746 RESID 12 (R): -0.218 -0.009 0.981 1.689 0.604 -0.131 RESID 13 (A): 2.191 -0.148 1.816 0.004 -0.541 0.009 RESID 14 (A): 0.769 -0.333 -0.586 0.772 -0.617 0.598 RESID 15 (H): 0.098 -0.426 -0.702 0.133 1.665 -0.385 RESID 16 (A): 0.933 -0.471 2.092 1.885 -0.959 0.385 RESID 17 (A): -2.077 0.129 1.065 -0.358 1.589 0.009 RESID 18 (L): 2.041 -0.226 -0.567 1.452 0.887 -0.017 RESID 19 (L): -2.269 -0.295 1.158 -0.520 0.375 0.472 RESID 20 (E): 1.930 0.013 1.019 0.320 -0.092 -0.693 RESID 21 (N): 1.720 -0.136 0.118 0.146 1.476 -0.072 RESID 22 (A): 1.025 -0.214 -0.472 0.231 -0.395 0.484 RESID 23 (R): 3.167 0.004 1.263 0.974 -0.041 -0.106 RESID 24 (F): 0.606 0.005 -0.461 -0.384 -1.176 0.002 RESID 25 (M): 1.483 -0.100 1.054 -0.748 -1.786 -0.656 RESID 26 (E): 0.586 0.068 0.069 0.502 -0.044 -0.115 RESID 27 (Q): 2.302 -0.075 0.120 0.402 -0.712 -0.227 RESID 28 (F): 2.780 -0.167 0.112 0.617 0.349 0.424 RESID 29 (Y): 2.229 -0.297 2.302 -0.080 0.164 0.596 RESID 30 (A): 1.135 0.038 -3.717 0.752 -0.363 0.452 RESID 31 (K): -0.805 -0.007 0.581 -0.053 -0.185 -0.764 RESID 32 (K): -0.018 -0.110 1.083 -0.445 -0.489 0.443 RESID 33 (G): 3.406 ----- -1.713 -0.268 ----- 0.573 RESID 34 (S): -4.102 -1.219 -0.778 -1.490 -1.846 -0.848 RESID 35 (F): -1.725 0.294 -2.623 -0.574 -0.635 0.083 RESID 36 (K): -6.127 -0.081 0.621 0.063 -0.138 0.380 RESID 37 (L): 4.124 -0.309 0.399 2.180 1.896 -0.012 RESID 38 (T): -3.835 0.057 0.749 -0.355 1.953 0.576 RESID 39 (S): -6.160 -0.444 -0.008 1.887 -0.124 0.217 RESID 40 (T): 17.237 0.615 1.887 -2.063 2.877 -0.584 RESID 41 (K): 7.237 0.084 0.547 1.331 1.730 -0.252 RESID 42 (W): 2.793 -0.014 -1.191 1.032 -0.727 -0.029 RESID 43 (P): ----- -0.098 -1.137 -0.321 -0.409 ----- RESID 44 (E): -2.534 -0.203 -0.664 -0.216 -1.077 -0.305 RESID 45 (L): 2.863 -0.666 0.613 -0.997 -0.399 0.276 RESID 46 (P): ----- 0.035 1.675 0.252 -0.363 ----- RESID 47 (V): 1.464 0.317 -0.081 -0.433 -0.766 -0.116 RESID 48 (K): 0.570 -0.269 1.053 0.920 0.269 0.260 RESID 49 (E): -0.012 0.656 0.179 -0.534 1.591 -0.262 RESID 50 (A): -3.803 -0.128 0.251 1.731 3.357 -0.012 RESID 51 (G): 2.934 ----- -1.318 1.621 ----- 0.279 RESID 52 (G): -0.956 ----- 1.161 0.340 ----- 0.596 RESID 53 (F): 0.489 -0.125 1.319 1.428 -1.616 0.665 RESID 54 (C): -3.987 0.848 0.162 -3.611 15.829 0.858 RESID 55 (I): -5.909 0.020 -0.022 0.721 -0.783 -0.654 RESID 56 (R): 1.194 -0.078 0.673 -0.691 1.335 0.536 RESID 57 (M): -0.536 0.247 -0.169 -1.042 -1.684 0.312 RESID 58 (S): -3.176 0.834 0.839 -3.521 0.004 0.106 RESID 59 (G): 8.353 ----- -1.622 -1.382 ----- 0.710 RESID 60 (Q): 2.662 -0.049 0.257 -0.332 -0.413 0.221 RESID 61 (A): 2.948 -0.562 -0.641 0.358 -1.946 0.353 RESID 62 (K): -4.040 -0.055 0.067 0.495 -0.299 0.124 RESID 63 (G): -0.744 ----- 0.976 0.460 ----- -0.388 RESID 64 (I): 0.189 0.004 -0.023 0.804 -2.159 -0.126 RESID 65 (L): 6.192 0.099 2.126 -0.804 0.295 -0.077 RESID 66 (E): -3.344 -0.276 1.030 0.779 -2.823 0.225 RESID 67 (G): -2.597 ----- 0.774 0.614 ----- 1.123 RESID 68 (K): 0.092 0.736 1.496 -0.175 1.133 0.159 RESID 69 (F): -7.305 -0.240 -2.070 3.282 -0.052 0.369 RESID 70 (T): -2.535 -0.179 -0.039 1.202 -0.539 0.060 RESID 71 (L): 6.023 -0.124 ----- 0.637 0.906 1.251 RESID 72 (K): 1.856 0.376 -2.573 0.631 2.698 1.369 RESID 73 (A): 0.768 0.350 -0.173 -0.592 -1.288 0.244 RESID 74 (V): 2.798 0.123 -1.232 0.402 -0.138 -0.131 RESID 75 (A): 1.800 0.228 -1.425 1.009 1.036 1.641 RESID 76 (L): -5.391 -0.194 0.166 0.824 -0.091 -0.463 RESID 77 (D): 0.346 0.030 -0.876 -2.199 -0.020 -0.381 RESID 78 (R): 3.454 -0.001 0.983 -1.081 0.387 0.916 RESID 79 (E): -0.797 -0.032 0.823 -0.032 -0.097 -0.359 RESID 80 (A): 1.352 -0.346 1.787 0.358 -1.269 -1.006 RESID 81 (E): -2.924 0.018 -3.549 -0.383 0.927 -0.015 RESID 82 (P): ----- 0.411 1.147 -1.068 0.714 ----- RESID 83 (R): 0.516 0.283 1.028 -0.163 0.492 0.793 RESID 84 (V): -7.538 -0.009 -0.149 -2.057 -0.305 0.055 RESID 85 (L): 0.105 0.113 1.252 -0.357 0.122 -0.642 RESID 86 (R): -2.107 0.145 1.547 -0.606 1.355 0.667 RESID 87 (L): -1.409 0.019 0.136 1.103 1.756 0.765 RESID 88 (N): 1.933 -0.031 -0.334 -0.305 0.642 -0.783 RESID 89 (E): -3.719 -0.939 -0.513 -0.219 -1.294 -0.803 RESID 90 (S): 3.357 -0.010 -0.250 0.804 0.415 -0.351 RESID 91 (L): -1.594 -0.346 0.104 -0.018 -1.339 0.803 RESID 92 (T): -0.488 -0.175 0.353 -0.083 -0.379 -0.695 RESID 93 (A): -0.907 0.332 1.773 0.699 -0.378 0.562 RESID 94 (V): -2.881 0.055 -0.034 -0.934 -0.185 0.598 RESID 95 (V): -6.314 0.390 0.837 -0.688 1.163 0.601 RESID 96 (C): 2.592 0.400 -1.314 -3.579 15.716 0.562 RESID 97 (G): 1.299 ----- -1.244 1.466 ----- -0.275 RESID 98 (K): -5.585 0.251 -0.450 -0.941 0.021 -0.173 RESID 99 (M): -2.482 0.276 1.348 -0.032 0.288 -0.020 RESID 100 (K): 0.478 0.126 -0.255 -1.747 -0.459 0.458 RESID 101 (G): 3.022 ----- -0.084 0.440 ----- 0.828 RESID 102 (K): -0.504 0.387 1.215 -1.978 0.759 0.086 RESID 103 (G): 2.687 ----- -1.185 1.206 ----- 0.169 RESID 104 (S): -2.936 0.044 1.053 0.166 -0.432 0.543 RESID 105 (C): -2.706 0.287 0.944 -3.186 13.168 0.896 RESID 106 (T): -6.808 0.607 1.019 -2.655 0.407 -0.735 RESID 107 (D): 3.675 -0.387 1.747 0.423 -3.335 -0.306 RESID 108 (G): -1.254 ----- 1.482 0.734 ----- 0.567 RESID 109 (E): -0.393 0.222 1.202 -0.529 0.921 0.062 RESID 110 (E): -5.821 -0.081 1.800 0.335 -0.453 0.403 RESID 111 (I): -0.901 0.079 3.131 0.031 1.820 -0.278 RESID 112 (F): -3.681 0.237 0.630 1.905 3.509 0.626 RESID 113 (R): -2.528 0.295 2.392 0.501 0.151 1.924 RESID 114 (G): -1.462 ----- 0.933 -0.172 ----- -0.030 RESID 115 (N): -2.843 -0.156 0.490 0.381 -1.655 0.040 RESID 116 (D): 0.087 0.042 -0.214 1.456 -0.088 -0.294 RESID 117 (A): 0.901 0.189 -0.968 -0.014 1.579 0.510 RESID 118 (E): 0.086 -0.065 2.545 -1.120 -0.687 0.063 RESID 119 (C): 3.040 0.236 0.432 -1.175 13.206 0.590 RESID 120 (R): 1.657 -0.084 -1.143 0.627 0.920 0.032 RESID 121 (P): ----- -0.167 0.679 0.909 0.180 ----- RESID 122 (F): -0.965 -0.089 0.749 1.080 -2.414 -0.416 RESID 123 (T): 5.734 -0.465 -1.124 1.111 -0.347 0.201 DATA CS_STAT_INFO N RMS: 3.546 ppm Count: 113 Average Difference: -0.031 +/- 3.561 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 128 Average Difference: -0.008 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 1.239 ppm Count: 116 Average Difference: -0.287 +/- 1.210 ppm DATA CS_STAT_INFO CA RMS: 1.198 ppm Count: 117 Average Difference: -0.047 +/- 1.202 ppm DATA CS_STAT_INFO CB RMS: 3.076 ppm Count: 106 Average Difference: -0.587 +/- 3.034 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 113 Average Difference: -0.162 +/- 0.530 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 7 (R): N 122.494 122.494 120.304 2.190 RESID 7 (R): HA 4.350 4.350 4.064 0.286 RESID 7 (R): C 177.037 177.037 174.873 2.164 RESID 7 (R): CA 56.724 56.724 57.161 -0.437 RESID 7 (R): CB 30.881 30.881 29.409 1.472 RESID 7 (R): H 8.649 8.649 8.704 -0.055 RESID 8 (S): N 117.535 117.535 114.347 3.188 RESID 8 (S): HA 4.384 4.384 4.275 0.109 RESID 8 (S): C 174.613 174.613 174.443 0.170 RESID 8 (S): CA 59.412 59.412 59.021 0.391 RESID 8 (S): CB 63.686 63.686 63.275 0.411 RESID 8 (S): H 8.522 8.522 8.027 0.495 RESID 9 (A): N 126.336 126.336 128.469 -2.133 RESID 9 (A): HA 4.465 4.465 4.538 -0.073 RESID 9 (A): C 178.349 178.349 178.722 -0.373 RESID 9 (A): CA 53.067 53.067 52.267 0.800 RESID 9 (A): CB 18.914 18.914 20.060 -1.146 RESID 9 (A): H 8.415 8.415 7.568 0.847 RESID 10 (N): N 121.438 121.438 118.185 3.253 RESID 10 (N): HA 4.686 4.686 4.765 -0.079 RESID 10 (N): C 175.571 175.571 175.431 0.140 RESID 10 (N): CA 53.247 53.247 53.505 -0.258 RESID 10 (N): CB 39.125 39.125 36.583 2.542 RESID 10 (N): H 9.263 9.263 9.232 0.031 RESID 11 (L): N 125.021 125.021 120.016 5.005 RESID 11 (L): HA 3.621 3.621 2.854 0.767 RESID 11 (L): C 178.567 178.567 177.802 0.765 RESID 11 (L): CA 58.886 58.886 57.463 1.423 RESID 11 (L): CB 42.260 42.260 41.151 1.109 RESID 11 (L): H 8.560 8.560 7.755 0.805 RESID 12 (R): N 117.977 117.977 118.509 -0.532 RESID 12 (R): HA 4.134 4.134 4.094 0.040 RESID 12 (R): C 179.350 179.350 178.525 0.825 RESID 12 (R): CA 60.347 60.347 58.166 2.181 RESID 12 (R): CB 29.691 29.691 28.535 1.156 RESID 12 (R): H 8.114 8.114 8.145 -0.031 RESID 13 (A): N 123.280 123.280 121.583 1.697 RESID 13 (A): HA 4.213 4.213 4.195 0.018 RESID 13 (A): C 180.957 180.957 179.541 1.416 RESID 13 (A): CA 54.402 54.402 54.567 -0.165 RESID 13 (A): CB 17.869 17.869 18.107 -0.238 RESID 13 (A): H 7.871 7.871 7.605 0.266 RESID 14 (A): N 122.111 122.111 120.898 1.213 RESID 14 (A): HA 3.705 3.705 3.911 -0.206 RESID 14 (A): C 178.578 178.578 178.872 -0.294 RESID 14 (A): CA 55.404 55.404 54.455 0.949 RESID 14 (A): CB 17.260 17.260 17.972 -0.712 RESID 14 (A): H 7.930 7.930 7.257 0.673 RESID 15 (H): N 118.502 118.502 117.663 0.839 RESID 15 (H): HA 3.776 3.776 4.229 -0.453 RESID 15 (H): C 176.304 176.304 177.052 -0.748 RESID 15 (H): CA 60.031 60.031 60.067 -0.036 RESID 15 (H): CB 31.370 31.370 29.698 1.672 RESID 15 (H): H 8.422 8.422 8.769 -0.347 RESID 16 (A): N 120.116 120.116 120.160 -0.044 RESID 16 (A): HA 3.854 3.854 4.330 -0.476 RESID 16 (A): C 180.644 180.644 178.861 1.783 RESID 16 (A): CA 55.471 55.471 54.042 1.429 RESID 16 (A): CB 17.802 17.802 18.707 -0.905 RESID 16 (A): H 7.980 7.980 7.563 0.417 RESID 17 (A): N 121.281 121.281 122.750 -1.469 RESID 17 (A): HA 4.176 4.176 4.106 0.070 RESID 17 (A): C 180.122 180.122 179.344 0.778 RESID 17 (A): CA 54.469 54.469 54.807 -0.338 RESID 17 (A): CB 20.140 20.140 18.466 1.674 RESID 17 (A): H 7.465 7.465 7.225 0.240 RESID 18 (L): N 120.262 120.262 118.264 1.998 RESID 18 (L): HA 3.807 3.807 4.089 -0.282 RESID 18 (L): C 178.766 178.766 179.385 -0.619 RESID 18 (L): CA 58.744 58.744 57.360 1.384 RESID 18 (L): CB 40.711 40.711 39.859 0.851 RESID 18 (L): H 8.468 8.468 8.509 -0.041 RESID 19 (L): N 119.078 119.078 121.417 -2.339 RESID 19 (L): HA 3.862 3.862 4.167 -0.305 RESID 19 (L): C 179.517 179.517 178.419 1.098 RESID 19 (L): CA 58.009 58.009 58.576 -0.567 RESID 19 (L): CB 41.445 41.445 41.055 0.390 RESID 19 (L): H 8.029 8.029 7.596 0.433 RESID 20 (E): N 121.499 121.499 119.612 1.887 RESID 20 (E): HA 4.027 4.027 4.019 0.008 RESID 20 (E): C 180.289 180.289 179.250 1.039 RESID 20 (E): CA 59.879 59.879 59.635 0.244 RESID 20 (E): CB 29.290 29.290 29.438 -0.148 RESID 20 (E): H 7.895 7.895 8.609 -0.714 RESID 21 (N): N 119.066 119.066 117.903 1.163 RESID 21 (N): HA 4.538 4.538 4.707 -0.169 RESID 21 (N): C 177.368 177.368 177.092 0.276 RESID 21 (N): CA 55.872 55.872 55.965 -0.093 RESID 21 (N): CB 40.444 40.444 38.823 1.621 RESID 21 (N): H 8.373 8.373 8.379 -0.006 RESID 22 (A): N 125.274 125.274 123.813 1.461 RESID 22 (A): HA 3.773 3.773 4.043 -0.270 RESID 22 (A): C 179.402 179.402 179.945 -0.543 RESID 22 (A): CA 55.471 55.471 55.261 0.210 RESID 22 (A): CB 18.220 18.220 18.615 -0.395 RESID 22 (A): H 8.886 8.886 8.457 0.429 RESID 23 (R): N 119.945 119.945 116.851 3.094 RESID 23 (R): HA 4.197 4.197 4.207 -0.010 RESID 23 (R): C 179.726 179.726 178.486 1.240 RESID 23 (R): CA 59.812 59.812 58.827 0.986 RESID 23 (R): CB 29.691 29.691 29.796 -0.105 RESID 23 (R): H 8.168 8.168 8.327 -0.159 RESID 24 (F): N 121.222 121.222 120.484 0.738 RESID 24 (F): HA 4.367 4.367 4.387 -0.020 RESID 24 (F): C 177.410 177.410 177.939 -0.529 RESID 24 (F): CA 61.348 61.348 61.597 -0.249 RESID 24 (F): CB 37.906 37.906 39.041 -1.135 RESID 24 (F): H 7.658 7.658 7.689 -0.031 RESID 25 (M): N 120.355 120.355 118.361 1.994 RESID 25 (M): HA 4.300 4.300 4.676 -0.376 RESID 25 (M): C 179.371 179.371 178.347 1.024 RESID 25 (M): CA 55.939 55.939 55.821 0.118 RESID 25 (M): CB 29.424 29.424 31.298 -1.874 RESID 25 (M): H 8.358 8.358 9.118 -0.760 RESID 26 (E): N 120.164 120.164 120.207 -0.043 RESID 26 (E): HA 4.338 4.338 4.305 0.033 RESID 26 (E): C 179.934 179.934 179.776 0.158 RESID 26 (E): CA 60.053 60.053 59.649 0.404 RESID 26 (E): CB 29.484 29.484 29.552 -0.068 RESID 26 (E): H 8.441 8.441 8.477 -0.036 RESID 27 (Q): N 121.309 121.309 118.769 2.540 RESID 27 (Q): HA 4.132 4.132 4.268 -0.136 RESID 27 (Q): C 178.307 178.307 178.194 0.113 RESID 27 (Q): CA 58.610 58.610 57.827 0.783 RESID 27 (Q): CB 28.088 28.088 28.701 -0.613 RESID 27 (Q): H 8.001 8.001 8.236 -0.235 RESID 28 (F): N 124.569 124.569 122.039 2.530 RESID 28 (F): HA 3.814 3.814 4.037 -0.223 RESID 28 (F): C 177.717 177.717 177.578 0.139 RESID 28 (F): CA 62.192 62.192 61.668 0.524 RESID 28 (F): CB 39.343 39.343 39.022 0.321 RESID 28 (F): H 8.760 8.760 8.370 0.391 RESID 29 (Y): N 121.726 121.726 119.858 1.868 RESID 29 (Y): HA 3.795 3.795 4.282 -0.487 RESID 29 (Y): C 179.079 179.079 176.702 2.377 RESID 29 (Y): CA 60.948 60.948 60.994 -0.046 RESID 29 (Y): CB 38.707 38.707 38.662 0.045 RESID 29 (Y): H 8.956 8.956 8.410 0.546 RESID 30 (A): N 121.142 121.142 120.263 0.879 RESID 30 (A): HA 4.048 4.048 4.066 -0.018 RESID 30 (A): C 174.781 174.781 178.528 -3.747 RESID 30 (A): CA 54.870 54.870 54.187 0.683 RESID 30 (A): CB 17.869 17.869 18.267 -0.398 RESID 30 (A): H 8.063 8.063 7.735 0.328 RESID 31 (K): N 114.745 114.745 116.067 -1.322 RESID 31 (K): HA 4.188 4.188 4.221 -0.033 RESID 31 (K): C 177.744 177.744 177.447 0.297 RESID 31 (K): CA 57.408 57.408 57.575 -0.167 RESID 31 (K): CB 33.175 33.175 33.354 -0.179 RESID 31 (K): H 7.172 7.172 7.993 -0.821 RESID 32 (K): N 117.388 117.388 117.163 0.225 RESID 32 (K): HA 4.113 4.113 4.275 -0.162 RESID 32 (K): C 177.747 177.747 176.903 0.844 RESID 32 (K): CA 55.805 55.805 56.378 -0.573 RESID 32 (K): CB 33.898 33.898 34.345 -0.447 RESID 32 (K): H 8.154 8.154 7.772 0.382 RESID 33 (G): N 109.017 109.017 105.883 3.134 RESID 33 (G): C 171.798 171.798 173.641 -1.843 RESID 33 (G): CA 44.651 44.651 44.804 -0.153 RESID 33 (G): H 8.945 8.945 8.264 0.681 RESID 34 (S): N 110.165 110.165 114.398 -4.233 RESID 34 (S): HA 4.136 4.136 5.233 -1.097 RESID 34 (S): C 172.862 172.862 173.732 -0.870 RESID 34 (S): CA 56.673 56.673 58.133 -1.460 RESID 34 (S): CB 64.621 64.621 66.131 -1.510 RESID 34 (S): H 6.756 6.756 7.927 -1.171 RESID 35 (F): N 121.132 121.132 121.605 -0.473 RESID 35 (F): HA 5.114 5.114 4.745 0.369 RESID 35 (F): C 172.888 172.888 175.358 -2.470 RESID 35 (F): CA 59.260 59.260 58.677 0.583 RESID 35 (F): CB 40.488 40.488 40.058 0.430 RESID 35 (F): H 9.403 9.403 8.907 0.496 RESID 36 (K): N 114.841 114.841 121.544 -6.703 RESID 36 (K): HA 4.384 4.384 4.339 0.045 RESID 36 (K): C 177.118 177.118 177.147 -0.029 RESID 36 (K): CA 56.272 56.272 56.875 -0.603 RESID 36 (K): CB 33.097 33.097 33.304 -0.207 RESID 36 (K): H 8.536 8.536 7.953 0.583 RESID 37 (L): N 124.789 124.789 122.668 2.121 RESID 37 (L): HA 4.450 4.450 4.654 -0.204 RESID 37 (L): C 177.535 177.535 177.432 0.103 RESID 37 (L): CA 57.742 57.742 56.044 1.698 RESID 37 (L): CB 44.251 44.251 41.789 2.462 RESID 37 (L): H 8.503 8.503 8.404 0.099 RESID 38 (T): N 108.556 108.556 111.629 -3.073 RESID 38 (T): HA 4.619 4.619 4.477 0.142 RESID 38 (T): C 173.947 173.947 172.835 1.112 RESID 38 (T): CA 58.944 58.944 59.544 -0.600 RESID 38 (T): CB 71.818 71.818 70.059 1.759 RESID 38 (T): H 8.189 8.189 7.612 0.577 RESID 39 (S): N 110.757 110.757 120.117 -9.360 RESID 39 (S): HA 4.057 4.057 4.223 -0.166 RESID 39 (S): C 174.904 174.904 174.917 -0.013 RESID 39 (S): CA 60.938 60.938 60.462 0.477 RESID 39 (S): CB 63.218 63.218 63.303 -0.085 RESID 39 (S): H 8.590 8.590 8.587 0.003 RESID 40 (T): N 129.807 129.807 113.169 16.638 RESID 40 (T): HA 4.453 4.453 3.851 0.602 RESID 40 (T): C 174.928 174.928 172.967 1.961 RESID 40 (T): CA 60.351 60.351 62.998 -2.647 RESID 40 (T): CB 69.910 69.910 67.548 2.362 RESID 40 (T): H 7.570 7.570 8.405 -0.835 RESID 41 (K): N 125.614 125.614 119.712 5.902 RESID 41 (K): HA 4.712 4.712 4.609 0.103 RESID 41 (K): C 174.907 174.907 174.283 0.624 RESID 41 (K): CA 55.738 55.738 54.831 0.907 RESID 41 (K): CB 37.042 37.042 35.879 1.163 RESID 41 (K): H 7.425 7.425 7.781 -0.356 RESID 42 (W): N 124.827 124.827 123.167 1.660 RESID 42 (W): HA 5.102 5.102 5.097 0.005 RESID 42 (W): C 173.384 173.384 174.665 -1.281 RESID 42 (W): CA 54.402 54.402 52.949 1.453 RESID 42 (W): CB 29.891 29.891 29.721 0.170 RESID 42 (W): H 8.590 8.590 8.691 -0.101 RESID 43 (P): HA 4.447 4.447 4.446 0.001 RESID 43 (P): C 174.990 174.990 176.103 -1.113 RESID 43 (P): CA 62.551 62.551 62.672 -0.121 RESID 43 (P): CB 32.095 32.095 32.211 -0.116 RESID 44 (E): N 120.080 120.080 122.285 -2.205 RESID 44 (E): HA 3.965 3.965 4.127 -0.162 RESID 44 (E): C 175.699 175.699 176.405 -0.706 RESID 44 (E): CA 56.206 56.206 56.379 -0.173 RESID 44 (E): CB 29.582 29.582 30.661 -1.079 RESID 44 (E): H 8.134 8.134 8.436 -0.302 RESID 45 (L): N 125.972 125.972 123.459 2.513 RESID 45 (L): HA 3.963 3.963 4.686 -0.723 RESID 45 (L): C 176.242 176.242 175.485 0.757 RESID 45 (L): CA 51.731 51.731 52.754 -1.023 RESID 45 (L): CB 41.312 41.312 41.605 -0.293 RESID 45 (L): H 8.363 8.363 8.137 0.226 RESID 46 (P): HA 4.174 4.174 4.213 -0.039 RESID 46 (P): C 177.702 177.702 176.110 1.592 RESID 46 (P): CA 63.820 63.820 63.590 0.230 RESID 46 (P): CB 31.561 31.561 32.124 -0.563 RESID 47 (V): N 119.474 119.474 117.906 1.568 RESID 47 (V): HA 4.235 4.235 3.917 0.318 RESID 47 (V): C 175.178 175.178 175.266 -0.088 RESID 47 (V): CA 62.016 62.016 62.630 -0.614 RESID 47 (V): CB 32.148 32.148 32.877 -0.729 RESID 47 (V): H 7.836 7.836 8.020 -0.184 RESID 48 (K): N 124.385 124.385 123.376 1.009 RESID 48 (K): HA 4.309 4.309 4.610 -0.301 RESID 48 (K): C 176.534 176.534 175.487 1.047 RESID 48 (K): CA 57.141 57.141 56.241 0.900 RESID 48 (K): CB 33.832 33.832 33.542 0.290 RESID 48 (K): H 8.638 8.638 8.365 0.273 RESID 49 (E): N 118.262 118.262 117.847 0.415 RESID 49 (E): HA 5.231 5.231 4.629 0.602 RESID 49 (E): C 174.552 174.552 174.367 0.185 RESID 49 (E): CA 55.271 55.271 55.831 -0.560 RESID 49 (E): CB 33.297 33.297 31.628 1.669 RESID 49 (E): H 7.473 7.473 7.680 -0.207 RESID 50 (A): N 124.186 124.186 128.303 -4.117 RESID 50 (A): HA 4.451 4.451 4.545 -0.094 RESID 50 (A): C 177.890 177.890 176.678 1.212 RESID 50 (A): CA 53.133 53.133 53.183 -0.050 RESID 50 (A): CB 23.613 23.613 20.496 3.117 RESID 50 (A): H 8.902 8.902 8.969 -0.067 RESID 51 (G): N 109.041 109.041 104.742 4.299 RESID 51 (G): C 173.759 173.759 174.594 -0.835 RESID 51 (G): CA 47.657 47.657 45.869 1.788 RESID 51 (G): H 9.113 9.113 8.035 1.078 RESID 52 (G): N 104.272 104.272 107.296 -3.024 RESID 52 (G): C 174.156 174.156 172.988 1.168 RESID 52 (G): CA 45.520 45.520 44.688 0.832 RESID 52 (G): H 8.873 8.873 8.563 0.310 RESID 53 (F): N 120.324 120.324 119.606 0.718 RESID 53 (F): HA 5.157 5.157 5.548 -0.391 RESID 53 (F): C 175.574 175.574 174.143 1.431 RESID 53 (F): CA 56.940 56.940 54.791 2.148 RESID 53 (F): CB 41.379 41.379 43.264 -1.885 RESID 53 (F): H 8.278 8.278 7.645 0.633 RESID 54 (C): N 116.465 116.465 117.784 -1.319 RESID 54 (C): HA 5.660 5.660 5.062 0.598 RESID 54 (C): C 173.092 173.092 173.351 -0.259 RESID 54 (C): CA 54.997 54.997 56.021 -1.024 RESID 54 (C): CB 44.496 44.496 29.104 15.392 RESID 54 (C): H 9.911 9.911 9.302 0.609 RESID 55 (I): N 119.910 119.910 123.228 -3.318 RESID 55 (I): HA 5.311 5.311 5.187 0.124 RESID 55 (I): C 175.366 175.366 175.936 -0.570 RESID 55 (I): CA 60.480 60.480 60.123 0.357 RESID 55 (I): CB 40.699 40.699 41.048 -0.349 RESID 55 (I): H 7.971 7.971 8.429 -0.458 RESID 56 (R): N 122.445 122.445 121.582 0.863 RESID 56 (R): HA 4.621 4.621 4.721 -0.100 RESID 56 (R): C 174.948 174.948 174.287 0.661 RESID 56 (R): CA 53.467 53.467 54.267 -0.800 RESID 56 (R): CB 36.410 36.410 35.043 1.367 RESID 56 (R): H 8.927 8.927 8.283 0.644 RESID 57 (M): N 119.875 119.875 120.330 -0.455 RESID 57 (M): HA 4.574 4.574 4.399 0.175 RESID 57 (M): C 175.845 175.845 175.945 -0.100 RESID 57 (M): CA 55.204 55.204 56.593 -1.389 RESID 57 (M): CB 32.162 32.162 33.847 -1.685 RESID 57 (M): H 9.022 9.022 8.773 0.249 RESID 58 (S): N 114.338 114.338 117.758 -3.420 RESID 58 (S): HA 5.138 5.138 4.342 0.796 RESID 58 (S): C 175.866 175.866 175.093 0.773 RESID 58 (S): CA 56.084 56.084 60.074 -3.990 RESID 58 (S): CB 63.977 63.977 63.923 0.054 RESID 58 (S): H 8.559 8.559 8.550 0.009 RESID 59 (G): N 116.880 116.880 108.664 8.216 RESID 59 (G): C 172.257 172.257 173.761 -1.504 RESID 59 (G): CA 43.702 43.702 45.168 -1.466 RESID 59 (G): H 8.919 8.919 8.118 0.801 RESID 60 (Q): N 121.745 121.745 119.189 2.556 RESID 60 (Q): HA 4.391 4.391 4.502 -0.111 RESID 60 (Q): C 177.222 177.222 177.165 0.057 RESID 60 (Q): CA 56.005 56.005 56.042 -0.037 RESID 60 (Q): CB 28.842 28.842 29.307 -0.465 RESID 60 (Q): H 8.575 8.575 8.417 0.158 RESID 61 (A): N 128.305 128.305 125.687 2.618 RESID 61 (A): HA 3.399 3.399 3.920 -0.521 RESID 61 (A): C 178.704 178.704 179.490 -0.786 RESID 61 (A): CA 55.289 55.289 54.648 0.641 RESID 61 (A): CB 15.932 15.932 17.791 -1.859 RESID 61 (A): H 8.576 8.576 8.089 0.487 RESID 62 (K): N 114.337 114.337 118.353 -4.016 RESID 62 (K): HA 4.176 4.176 4.235 -0.059 RESID 62 (K): C 177.327 177.327 177.127 0.200 RESID 62 (K): CA 58.076 58.076 57.711 0.366 RESID 62 (K): CB 32.295 32.295 32.537 -0.242 RESID 62 (K): H 8.272 8.272 8.097 0.175 RESID 63 (G): N 107.059 107.059 107.350 -0.291 RESID 63 (G): C 173.759 173.759 173.583 0.176 RESID 63 (G): CA 44.785 44.785 44.210 0.575 RESID 63 (G): H 7.813 7.813 8.006 -0.193 RESID 64 (I): N 122.496 122.496 121.146 1.350 RESID 64 (I): HA 4.456 4.456 4.317 0.139 RESID 64 (I): C 176.033 176.033 175.991 0.042 RESID 64 (I): CA 58.543 58.543 57.400 1.143 RESID 64 (I): CB 37.972 37.972 40.591 -2.619 RESID 64 (I): H 7.256 7.256 7.243 0.013 RESID 65 (L): N 128.858 128.858 123.409 5.449 RESID 65 (L): HA 4.253 4.253 4.164 0.089 RESID 65 (L): C 178.203 178.203 175.989 2.214 RESID 65 (L): CA 55.538 55.538 56.347 -0.809 RESID 65 (L): CB 42.536 42.536 41.942 0.594 RESID 65 (L): H 8.417 8.417 8.443 -0.026 RESID 66 (E): N 119.109 119.109 122.111 -3.002 RESID 66 (E): HA 4.241 4.241 4.524 -0.283 RESID 66 (E): C 177.436 177.436 176.968 0.468 RESID 66 (E): CA 57.258 57.258 55.974 1.284 RESID 66 (E): CB 29.099 29.099 31.830 -2.731 RESID 66 (E): H 8.590 8.590 8.447 0.143 RESID 67 (G): N 108.490 108.490 110.752 -2.262 RESID 67 (G): C 173.551 173.551 172.947 0.604 RESID 67 (G): CA 46.121 46.121 45.463 0.658 RESID 67 (G): H 9.498 9.498 8.464 1.034 RESID 68 (K): N 117.773 117.773 119.593 -1.820 RESID 68 (K): HA 4.796 4.796 4.366 0.430 RESID 68 (K): C 175.637 175.637 174.382 1.255 RESID 68 (K): CA 54.269 54.269 54.662 -0.393 RESID 68 (K): CB 35.702 35.702 35.080 0.622 RESID 68 (K): H 7.604 7.604 7.491 0.113 RESID 69 (F): N 114.518 114.518 122.909 -8.391 RESID 69 (F): HA 4.472 4.472 4.481 -0.009 RESID 69 (F): C 172.591 172.591 174.305 -1.714 RESID 69 (F): CA 59.078 59.078 55.150 3.928 RESID 69 (F): CB 40.377 40.377 39.641 0.736 RESID 69 (F): H 8.439 8.439 8.449 -0.010 RESID 70 (T): N 115.260 115.260 117.821 -2.561 RESID 70 (T): HA 4.602 4.602 4.823 -0.221 RESID 70 (T): C 172.508 172.508 172.547 -0.039 RESID 70 (T): CA 62.484 62.484 61.795 0.689 RESID 70 (T): CB 71.367 71.367 72.109 -0.742 RESID 70 (T): H 8.474 8.474 8.518 -0.044 RESID 71 (L): N 128.144 128.144 122.178 5.966 RESID 71 (L): HA 4.508 4.508 4.784 -0.276 RESID 71 (L): CA 53.935 53.935 53.475 0.460 RESID 71 (L): CB 46.855 46.855 46.002 0.853 RESID 71 (L): H 9.284 9.284 8.131 1.153 RESID 72 (K): N 122.603 122.603 120.598 2.005 RESID 72 (K): HA 5.388 5.388 5.091 0.297 RESID 72 (K): C 171.972 171.972 174.597 -2.625 RESID 72 (K): CA 54.402 54.402 54.218 0.184 RESID 72 (K): CB 38.592 38.592 36.078 2.514 RESID 72 (K): H 9.123 9.123 7.889 1.234 RESID 73 (A): N 128.927 128.927 128.708 0.219 RESID 73 (A): HA 5.851 5.851 5.554 0.297 RESID 73 (A): C 175.324 175.324 175.612 -0.288 RESID 73 (A): CA 49.126 49.126 49.566 -0.440 RESID 73 (A): CB 21.476 21.476 22.568 -1.092 RESID 73 (A): H 9.178 9.178 9.003 0.175 RESID 74 (V): N 123.425 123.425 120.529 2.896 RESID 74 (V): HA 4.139 4.139 4.083 0.056 RESID 74 (V): C 173.425 173.425 174.461 -1.036 RESID 74 (V): CA 60.850 60.850 60.129 0.721 RESID 74 (V): CB 35.768 35.768 36.255 -0.487 RESID 74 (V): H 8.727 8.727 8.779 -0.052 RESID 75 (A): N 130.762 130.762 127.900 2.862 RESID 75 (A): HA 3.658 3.658 3.423 0.235 RESID 75 (A): C 177.327 177.327 178.901 -1.574 RESID 75 (A): CA 53.200 53.200 51.891 1.309 RESID 75 (A): CB 19.606 19.606 18.902 0.704 RESID 75 (A): H 9.164 9.164 7.407 1.757 RESID 76 (L): N 119.175 119.175 123.267 -4.092 RESID 76 (L): HA 3.794 3.794 4.047 -0.253 RESID 76 (L): C 178.036 178.036 177.856 0.180 RESID 76 (L): CA 58.276 58.276 57.300 0.976 RESID 76 (L): CB 41.846 41.846 42.054 -0.208 RESID 76 (L): H 8.269 8.269 8.840 -0.571 RESID 77 (D): N 115.777 115.777 115.587 0.190 RESID 77 (D): HA 4.796 4.796 4.759 0.037 RESID 77 (D): C 176.012 176.012 176.755 -0.743 RESID 77 (D): CA 51.731 51.731 53.980 -2.248 RESID 77 (D): CB 40.176 40.176 40.361 -0.185 RESID 77 (D): H 7.715 7.715 8.229 -0.514 RESID 78 (R): N 122.846 122.846 119.835 3.011 RESID 78 (R): HA 4.083 4.083 4.071 0.012 RESID 78 (R): C 177.869 177.869 176.878 0.991 RESID 78 (R): CA 57.408 57.408 58.347 -0.939 RESID 78 (R): CB 29.624 29.624 29.158 0.466 RESID 78 (R): H 8.408 8.408 7.234 1.174 RESID 79 (E): N 118.091 118.091 118.657 -0.566 RESID 79 (E): HA 4.019 4.019 4.042 -0.023 RESID 79 (E): C 177.930 177.930 177.121 0.809 RESID 79 (E): CA 58.324 58.324 58.407 -0.083 RESID 79 (E): CB 29.134 29.134 29.251 -0.117 RESID 79 (E): H 7.888 7.888 8.305 -0.417 RESID 80 (A): N 120.528 120.528 118.768 1.760 RESID 80 (A): HA 4.102 4.102 4.448 -0.346 RESID 80 (A): C 178.142 178.142 176.286 1.856 RESID 80 (A): CA 53.067 53.067 52.809 0.258 RESID 80 (A): CB 19.272 19.272 20.770 -1.498 RESID 80 (A): H 7.175 7.175 8.141 -0.966 RESID 81 (E): N 115.377 115.377 117.482 -2.105 RESID 81 (E): HA 4.762 4.762 4.879 -0.117 RESID 81 (E): C 171.047 171.047 175.040 -3.993 RESID 81 (E): CA 52.198 52.198 52.573 -0.375 RESID 81 (E): CB 30.693 30.693 29.291 1.402 RESID 81 (E): H 7.457 7.457 7.494 -0.037 RESID 82 (P): HA 4.697 4.697 4.201 0.496 RESID 82 (P): C 177.636 177.636 177.091 0.545 RESID 82 (P): CA 62.591 62.591 63.557 -0.966 RESID 82 (P): CB 32.832 32.832 31.966 0.866 RESID 83 (R): N 118.488 118.488 118.269 0.219 RESID 83 (R): HA 4.574 4.574 4.655 -0.081 RESID 83 (R): C 176.870 176.870 175.631 1.239 RESID 83 (R): CA 57.044 57.044 57.145 -0.101 RESID 83 (R): CB 31.176 31.176 30.649 0.527 RESID 83 (R): H 8.554 8.554 8.070 0.484 RESID 84 (V): N 111.376 111.376 119.892 -8.516 RESID 84 (V): HA 5.027 5.027 5.077 -0.050 RESID 84 (V): C 174.302 174.302 174.225 0.077 RESID 84 (V): CA 58.543 58.543 59.912 -1.369 RESID 84 (V): CB 34.690 34.690 34.794 -0.104 RESID 84 (V): H 8.304 8.304 8.551 -0.247 RESID 85 (L): N 122.000 122.000 122.715 -0.715 RESID 85 (L): HA 5.328 5.328 5.142 0.186 RESID 85 (L): C 175.491 175.491 174.202 1.289 RESID 85 (L): CA 52.866 52.866 53.069 -0.203 RESID 85 (L): CB 47.122 47.122 46.757 0.365 RESID 85 (L): H 8.095 8.095 8.903 -0.808 RESID 86 (R): N 119.409 119.409 121.600 -2.191 RESID 86 (R): HA 5.470 5.470 5.356 0.114 RESID 86 (R): C 174.928 174.928 173.432 1.496 RESID 86 (R): CA 54.202 54.202 54.937 -0.735 RESID 86 (R): CB 35.635 35.635 34.380 1.255 RESID 86 (R): H 8.851 8.851 8.225 0.626 RESID 87 (L): N 122.550 122.550 124.304 -1.754 RESID 87 (L): HA 5.074 5.074 5.044 0.030 RESID 87 (L): C 174.406 174.406 174.449 -0.043 RESID 87 (L): CA 55.004 55.004 53.896 1.108 RESID 87 (L): CB 48.124 48.124 46.178 1.946 RESID 87 (L): H 8.798 8.798 8.054 0.744 RESID 88 (N): N 125.347 125.347 123.664 1.683 RESID 88 (N): HA 5.423 5.423 5.523 -0.100 RESID 88 (N): C 176.576 176.576 176.477 0.099 RESID 88 (N): CA 50.863 50.863 51.894 -1.031 RESID 88 (N): CB 40.577 40.577 40.415 0.162 RESID 88 (N): H 7.376 7.376 8.344 -0.968 RESID 89 (E): N 114.953 114.953 119.003 -4.050 RESID 89 (E): HA 3.396 3.396 4.278 -0.882 RESID 89 (E): C 176.684 176.684 176.747 -0.063 RESID 89 (E): CA 58.540 58.540 58.960 -0.420 RESID 89 (E): CB 27.870 27.870 28.792 -0.922 RESID 89 (E): H 7.586 7.586 8.519 -0.933 RESID 90 (S): N 117.110 117.110 114.335 2.775 RESID 90 (S): HA 4.442 4.442 4.354 0.088 RESID 90 (S): C 174.051 174.051 175.063 -1.012 RESID 90 (S): CA 58.895 58.895 57.933 0.962 RESID 90 (S): CB 63.886 63.886 63.301 0.585 RESID 90 (S): H 7.385 7.385 8.004 -0.619 RESID 91 (L): N 116.559 116.559 119.501 -2.942 RESID 91 (L): HA 3.697 3.697 4.040 -0.343 RESID 91 (L): C 175.825 175.825 175.335 0.490 RESID 91 (L): CA 56.042 56.042 56.058 -0.016 RESID 91 (L): CB 37.705 37.705 39.007 -1.302 RESID 91 (L): H 8.704 8.704 7.737 0.967 RESID 92 (T): N 115.529 115.529 114.420 1.109 RESID 92 (T): HA 4.254 4.254 4.407 -0.153 RESID 92 (T): C 173.425 173.425 173.156 0.269 RESID 92 (T): CA 62.617 62.617 62.662 -0.045 RESID 92 (T): CB 69.096 69.096 69.504 -0.408 RESID 92 (T): H 7.704 7.704 7.693 0.011 RESID 93 (A): N 130.459 130.459 131.094 -0.635 RESID 93 (A): HA 5.687 5.687 5.426 0.261 RESID 93 (A): C 177.201 177.201 175.414 1.787 RESID 93 (A): CA 50.262 50.262 49.357 0.905 RESID 93 (A): CB 21.810 21.810 22.256 -0.446 RESID 93 (A): H 9.002 9.002 8.573 0.429 RESID 94 (V): N 117.872 117.872 120.556 -2.684 RESID 94 (V): HA 4.904 4.904 4.817 0.087 RESID 94 (V): C 173.613 173.613 173.469 0.144 RESID 94 (V): CA 59.679 59.679 60.883 -1.204 RESID 94 (V): CB 36.036 36.036 35.698 0.338 RESID 94 (V): H 8.833 8.833 8.283 0.550 RESID 95 (V): N 121.842 121.842 127.928 -6.086 RESID 95 (V): HA 5.253 5.253 4.791 0.462 RESID 95 (V): C 174.552 174.552 173.667 0.885 RESID 95 (V): CA 57.942 57.942 59.402 -1.460 RESID 95 (V): CB 34.900 34.900 34.562 0.338 RESID 95 (V): H 9.286 9.286 8.574 0.712 RESID 96 (C): N 126.839 126.839 124.831 2.008 RESID 96 (C): HA 5.423 5.423 4.908 0.515 RESID 96 (C): C 174.135 174.135 175.498 -1.363 RESID 96 (C): CA 54.269 54.269 58.075 -3.806 RESID 96 (C): CB 46.455 46.455 30.559 15.896 RESID 96 (C): H 9.452 9.452 8.999 0.453 RESID 97 (G): N 109.718 109.718 108.833 0.885 RESID 97 (G): C 172.639 172.639 172.914 -0.275 RESID 97 (G): CA 46.388 46.388 45.153 1.235 RESID 97 (G): H 8.355 8.355 8.774 -0.419 RESID 98 (K): N 114.844 114.844 119.013 -4.169 RESID 98 (K): HA 4.744 4.744 4.536 0.208 RESID 98 (K): C 174.051 174.051 174.413 -0.362 RESID 98 (K): CA 54.336 54.336 55.117 -0.782 RESID 98 (K): CB 35.528 35.528 35.313 0.215 RESID 98 (K): H 7.632 7.632 7.747 -0.115 RESID 99 (M): N 124.801 124.801 127.089 -2.288 RESID 99 (M): HA 5.017 5.017 4.703 0.314 RESID 99 (M): C 176.337 176.337 174.681 1.656 RESID 99 (M): CA 54.803 54.803 55.292 -0.489 RESID 99 (M): CB 34.646 34.646 33.593 1.053 RESID 99 (M): H 8.759 8.759 8.701 0.058 RESID 100 (K): N 126.252 126.252 125.836 0.416 RESID 100 (K): HA 4.376 4.376 4.372 0.004 RESID 100 (K): C 177.222 177.222 177.271 -0.049 RESID 100 (K): CA 56.455 56.455 57.659 -1.204 RESID 100 (K): CB 32.429 32.429 33.042 -0.613 RESID 100 (K): H 8.602 8.602 8.135 0.467 RESID 101 (G): N 108.944 108.944 105.811 3.133 RESID 101 (G): C 173.613 173.613 174.062 -0.449 RESID 101 (G): CA 44.585 44.585 44.415 0.170 RESID 101 (G): H 8.385 8.385 7.615 0.770 RESID 102 (K): N 118.594 118.594 119.996 -1.402 RESID 102 (K): HA 4.414 4.414 4.046 0.368 RESID 102 (K): C 176.867 176.867 175.876 0.991 RESID 102 (K): CA 55.872 55.872 57.804 -1.932 RESID 102 (K): CB 33.023 33.023 31.634 1.389 RESID 102 (K): H 8.436 8.436 8.321 0.115 RESID 103 (G): N 110.581 110.581 108.231 2.350 RESID 103 (G): C 171.631 171.631 172.610 -0.979 RESID 103 (G): CA 45.920 45.920 44.184 1.736 RESID 103 (G): H 8.443 8.443 8.112 0.331 RESID 104 (S): N 113.710 113.710 115.000 -1.290 RESID 104 (S): HA 4.697 4.697 4.720 -0.023 RESID 104 (S): C 174.680 174.680 174.069 0.611 RESID 104 (S): CA 57.331 57.331 56.537 0.794 RESID 104 (S): CB 66.178 66.178 65.893 0.285 RESID 104 (S): H 8.535 8.535 8.141 0.394 RESID 105 (C): N 118.835 118.835 121.975 -3.140 RESID 105 (C): HA 4.612 4.612 4.317 0.295 RESID 105 (C): C 176.502 176.502 175.820 0.682 RESID 105 (C): CA 57.136 57.136 60.698 -3.562 RESID 105 (C): CB 40.412 40.412 26.939 13.473 RESID 105 (C): H 10.009 10.009 8.726 1.283 RESID 106 (T): N 107.957 107.957 113.620 -5.663 RESID 106 (T): HA 4.574 4.574 3.854 0.720 RESID 106 (T): C 175.178 175.178 174.211 0.967 RESID 106 (T): CA 61.014 61.014 64.090 -3.076 RESID 106 (T): CB 68.495 68.495 67.693 0.802 RESID 106 (T): H 8.030 8.030 8.936 -0.906 RESID 107 (D): N 120.763 120.763 117.897 2.866 RESID 107 (D): HA 4.320 4.320 4.739 -0.419 RESID 107 (D): C 177.264 177.264 175.808 1.456 RESID 107 (D): CA 55.004 55.004 54.886 0.117 RESID 107 (D): CB 40.844 40.844 44.356 -3.512 RESID 107 (D): H 7.531 7.531 7.649 -0.118 RESID 108 (G): N 108.602 108.602 109.813 -1.211 RESID 108 (G): C 174.698 174.698 173.521 1.177 RESID 108 (G): CA 45.653 45.653 45.050 0.603 RESID 108 (G): H 8.591 8.591 8.089 0.502 RESID 109 (E): N 120.191 120.191 119.262 0.929 RESID 109 (E): HA 4.452 4.452 4.225 0.227 RESID 109 (E): C 176.472 176.472 175.407 1.065 RESID 109 (E): CA 55.678 55.678 56.886 -1.208 RESID 109 (E): CB 30.884 30.884 30.347 0.537 RESID 109 (E): H 8.292 8.292 7.741 0.551 RESID 110 (E): N 116.857 116.857 117.683 -0.826 RESID 110 (E): HA 4.216 4.216 4.284 -0.068 RESID 110 (E): C 176.381 176.381 174.591 1.790 RESID 110 (E): CA 57.136 57.136 56.492 0.644 RESID 110 (E): CB 31.273 31.273 30.583 0.690 RESID 110 (E): H 9.028 9.028 8.526 0.502 RESID 111 (I): N 109.164 109.164 114.136 -4.972 RESID 111 (I): HA 4.835 4.835 5.002 -0.167 RESID 111 (I): C 176.868 176.868 174.240 2.628 RESID 111 (I): CA 59.142 59.142 59.496 -0.354 RESID 111 (I): CB 43.115 43.115 41.753 1.362 RESID 111 (I): H 7.022 7.022 7.339 -0.317 RESID 112 (F): N 118.509 118.509 123.520 -5.011 RESID 112 (F): HA 5.112 5.112 4.894 0.218 RESID 112 (F): C 174.171 174.171 173.515 0.656 RESID 112 (F): CA 57.791 57.791 55.446 2.345 RESID 112 (F): CB 42.859 42.859 39.331 3.527 RESID 112 (F): H 8.605 8.605 8.090 0.515 RESID 113 (R): N 119.908 119.908 122.906 -2.998 RESID 113 (R): HA 4.772 4.772 4.494 0.278 RESID 113 (R): C 176.930 176.930 174.617 2.313 RESID 113 (R): CA 55.404 55.404 55.019 0.385 RESID 113 (R): CB 33.431 33.431 32.425 1.006 RESID 113 (R): H 9.352 9.352 7.661 1.691 RESID 114 (G): N 109.477 109.477 113.400 -3.923 RESID 114 (G): C 173.738 173.738 172.545 1.193 RESID 114 (G): CA 44.451 44.451 45.308 -0.857 RESID 114 (G): H 8.467 8.467 8.622 -0.155 RESID 115 (N): N 119.193 119.193 121.095 -1.902 RESID 115 (N): HA 4.734 4.734 4.968 -0.234 RESID 115 (N): C 173.530 173.530 173.417 0.113 RESID 115 (N): CA 52.733 52.733 52.776 -0.043 RESID 115 (N): CB 39.642 39.642 41.439 -1.797 RESID 115 (N): H 8.523 8.523 8.503 0.020 RESID 116 (D): N 120.602 120.602 121.455 -0.853 RESID 116 (D): HA 5.083 5.083 5.038 0.045 RESID 116 (D): C 174.030 174.030 174.295 -0.265 RESID 116 (D): CA 54.269 54.269 52.624 1.645 RESID 116 (D): CB 43.983 43.983 43.761 0.222 RESID 116 (D): H 8.098 8.098 8.487 -0.389 RESID 117 (A): N 123.146 123.146 121.132 2.014 RESID 117 (A): HA 4.716 4.716 4.510 0.206 RESID 117 (A): C 175.345 175.345 175.996 -0.651 RESID 117 (A): CA 50.462 50.462 50.871 -0.409 RESID 117 (A): CB 23.145 23.145 21.786 1.359 RESID 117 (A): H 8.979 8.979 8.435 0.544 RESID 118 (E): N 115.917 115.917 115.952 -0.035 RESID 118 (E): HA 3.895 3.895 3.993 -0.098 RESID 118 (E): C 177.181 177.181 174.793 2.388 RESID 118 (E): CA 56.358 56.358 57.426 -1.069 RESID 118 (E): CB 26.752 26.752 27.302 -0.550 RESID 118 (E): H 8.829 8.829 8.739 0.090 RESID 119 (C): N 119.476 119.476 116.987 2.489 RESID 119 (C): HA 5.470 5.470 5.375 0.095 RESID 119 (C): C 174.738 174.738 174.602 0.136 RESID 119 (C): CA 56.164 56.164 57.144 -0.980 RESID 119 (C): CB 44.458 44.458 31.353 13.105 RESID 119 (C): H 8.671 8.671 8.144 0.527 RESID 120 (R): N 123.444 123.444 121.550 1.894 RESID 120 (R): HA 4.925 4.925 4.955 -0.030 RESID 120 (R): C 172.028 172.028 172.983 -0.955 RESID 120 (R): CA 53.668 53.668 53.018 0.650 RESID 120 (R): CB 31.561 31.561 30.801 0.760 RESID 120 (R): H 9.238 9.238 9.042 0.196 RESID 121 (P): HA 4.546 4.546 4.578 -0.032 RESID 121 (P): C 176.138 176.138 175.673 0.465 RESID 121 (P): CA 64.020 64.020 63.549 0.471 RESID 121 (P): CB 32.162 32.162 31.833 0.329 RESID 122 (F): N 124.392 124.392 125.516 -1.124 RESID 122 (F): HA 4.706 4.706 4.827 -0.121 RESID 122 (F): C 175.032 175.032 174.246 0.786 RESID 122 (F): CA 57.408 57.408 56.020 1.388 RESID 122 (F): CB 40.377 40.377 43.395 -3.018 RESID 122 (F): H 8.335 8.335 8.812 -0.477 RESID 123 (T): N 118.912 118.912 114.947 3.965 RESID 123 (T): HA 4.140 4.140 4.613 -0.473 RESID 123 (T): C 173.071 173.071 173.682 -0.611 RESID 123 (T): CA 60.948 60.948 59.474 1.474 RESID 123 (T): CB 69.430 69.430 70.546 -1.117 RESID 123 (T): H 8.146 8.146 7.877 0.269 N HA C CA CB H RESID 8 (S): 3.188 0.109 0.170 0.391 0.411 0.495 RESID 9 (A): -2.133 -0.073 -0.373 0.800 -1.146 0.847 RESID 10 (N): 3.253 -0.079 0.140 -0.258 2.542 0.031 RESID 11 (L): 5.005 0.767 0.765 1.423 1.109 0.805 RESID 12 (R): -0.532 0.040 0.825 2.181 1.156 -0.031 RESID 13 (A): 1.697 0.018 1.416 -0.165 -0.238 0.266 RESID 14 (A): 1.213 -0.206 -0.294 0.949 -0.712 0.673 RESID 15 (H): 0.839 -0.453 -0.748 -0.036 1.672 -0.347 RESID 16 (A): -0.044 -0.476 1.783 1.429 -0.905 0.417 RESID 17 (A): -1.469 0.070 0.778 -0.338 1.674 0.240 RESID 18 (L): 1.998 -0.282 -0.619 1.384 0.851 -0.041 RESID 19 (L): -2.339 -0.305 1.098 -0.567 0.390 0.433 RESID 20 (E): 1.887 0.008 1.039 0.244 -0.148 -0.714 RESID 21 (N): 1.163 -0.169 0.276 -0.093 1.621 -0.006 RESID 22 (A): 1.461 -0.270 -0.543 0.210 -0.395 0.429 RESID 23 (R): 3.094 -0.010 1.240 0.986 -0.105 -0.159 RESID 24 (F): 0.738 -0.020 -0.529 -0.249 -1.135 -0.031 RESID 25 (M): 1.994 -0.376 1.024 0.118 -1.874 -0.760 RESID 26 (E): -0.043 0.033 0.158 0.404 -0.068 -0.036 RESID 27 (Q): 2.540 -0.136 0.113 0.783 -0.613 -0.235 RESID 28 (F): 2.530 -0.223 0.139 0.524 0.321 0.391 RESID 29 (Y): 1.868 -0.487 2.377 -0.046 0.045 0.546 RESID 30 (A): 0.879 -0.018 -3.747 0.683 -0.398 0.328 RESID 31 (K): -1.322 -0.033 0.297 -0.167 -0.179 -0.821 RESID 32 (K): 0.225 -0.162 0.844 -0.573 -0.447 0.382 RESID 33 (G): 3.134 ----- -1.843 -0.153 ----- 0.681 RESID 34 (S): -4.233 -1.097 -0.870 -1.460 -1.510 -1.171 RESID 35 (F): -0.473 0.369 -2.470 0.583 0.430 0.496 RESID 36 (K): -6.703 0.045 -0.029 -0.603 -0.207 0.583 RESID 37 (L): 2.121 -0.204 0.103 1.698 2.462 0.099 RESID 38 (T): -3.073 0.142 1.112 -0.600 1.759 0.577 RESID 39 (S): -9.360 -0.166 -0.013 0.477 -0.085 0.003 RESID 40 (T): 16.638 0.602 1.961 -2.647 2.362 -0.835 RESID 41 (K): 5.902 0.103 0.624 0.907 1.163 -0.356 RESID 42 (W): 1.660 0.005 -1.281 1.453 0.170 -0.101 RESID 43 (P): ----- 0.001 -1.113 -0.121 -0.116 ----- RESID 44 (E): -2.205 -0.162 -0.706 -0.173 -1.079 -0.302 RESID 45 (L): 2.513 -0.723 0.757 -1.023 -0.293 0.226 RESID 46 (P): ----- -0.039 1.592 0.230 -0.563 ----- RESID 47 (V): 1.568 0.318 -0.088 -0.614 -0.729 -0.184 RESID 48 (K): 1.009 -0.301 1.047 0.900 0.290 0.273 RESID 49 (E): 0.415 0.602 0.185 -0.560 1.669 -0.207 RESID 50 (A): -4.117 -0.094 1.212 -0.050 3.117 -0.067 RESID 51 (G): 4.299 ----- -0.835 1.788 ----- 1.078 RESID 52 (G): -3.024 ----- 1.168 0.832 ----- 0.310 RESID 53 (F): 0.718 -0.391 1.431 2.148 -1.885 0.633 RESID 54 (C): -1.319 0.598 -0.259 -1.024 15.392 0.609 RESID 55 (I): -3.318 0.124 -0.570 0.357 -0.349 -0.458 RESID 56 (R): 0.863 -0.100 0.661 -0.800 1.367 0.644 RESID 57 (M): -0.455 0.175 -0.100 -1.389 -1.685 0.249 RESID 58 (S): -3.420 0.796 0.773 -3.990 0.054 0.009 RESID 59 (G): 8.216 ----- -1.504 -1.466 ----- 0.801 RESID 60 (Q): 2.556 -0.111 0.057 -0.037 -0.465 0.158 RESID 61 (A): 2.618 -0.521 -0.786 0.641 -1.859 0.487 RESID 62 (K): -4.016 -0.059 0.200 0.366 -0.242 0.175 RESID 63 (G): -0.291 ----- 0.176 0.575 ----- -0.193 RESID 64 (I): 1.350 0.139 0.042 1.143 -2.619 0.013 RESID 65 (L): 5.449 0.089 2.214 -0.809 0.594 -0.026 RESID 66 (E): -3.002 -0.283 0.468 1.284 -2.731 0.143 RESID 67 (G): -2.262 ----- 0.604 0.658 ----- 1.034 RESID 68 (K): -1.820 0.430 1.255 -0.393 0.622 0.113 RESID 69 (F): -8.391 -0.009 -1.714 3.928 0.736 -0.010 RESID 70 (T): -2.561 -0.221 -0.039 0.689 -0.742 -0.044 RESID 71 (L): 5.966 -0.276 ----- 0.460 0.853 1.153 RESID 72 (K): 2.005 0.297 -2.625 0.184 2.514 1.234 RESID 73 (A): 0.219 0.297 -0.288 -0.440 -1.092 0.175 RESID 74 (V): 2.896 0.056 -1.036 0.721 -0.487 -0.052 RESID 75 (A): 2.862 0.235 -1.574 1.309 0.704 1.757 RESID 76 (L): -4.092 -0.253 0.180 0.976 -0.208 -0.571 RESID 77 (D): 0.190 0.037 -0.743 -2.248 -0.185 -0.514 RESID 78 (R): 3.011 0.012 0.991 -0.939 0.466 1.174 RESID 79 (E): -0.566 -0.023 0.809 -0.083 -0.117 -0.417 RESID 80 (A): 1.760 -0.346 1.856 0.258 -1.498 -0.966 RESID 81 (E): -2.105 -0.117 -3.993 -0.375 1.402 -0.037 RESID 82 (P): ----- 0.496 0.545 -0.966 0.866 ----- RESID 83 (R): 0.219 -0.081 1.239 -0.101 0.527 0.484 RESID 84 (V): -8.516 -0.050 0.077 -1.369 -0.104 -0.247 RESID 85 (L): -0.715 0.186 1.289 -0.203 0.365 -0.808 RESID 86 (R): -2.191 0.114 1.496 -0.735 1.255 0.626 RESID 87 (L): -1.754 0.030 -0.043 1.108 1.946 0.744 RESID 88 (N): 1.683 -0.100 0.099 -1.031 0.162 -0.968 RESID 89 (E): -4.050 -0.882 -0.063 -0.420 -0.922 -0.933 RESID 90 (S): 2.775 0.088 -1.012 0.962 0.585 -0.619 RESID 91 (L): -2.942 -0.343 0.490 -0.016 -1.302 0.967 RESID 92 (T): 1.109 -0.153 0.269 -0.045 -0.408 0.011 RESID 93 (A): -0.635 0.261 1.787 0.905 -0.446 0.429 RESID 94 (V): -2.684 0.087 0.144 -1.204 0.338 0.550 RESID 95 (V): -6.086 0.462 0.885 -1.460 0.338 0.712 RESID 96 (C): 2.008 0.515 -1.363 -3.806 15.896 0.453 RESID 97 (G): 0.885 ----- -0.275 1.235 ----- -0.419 RESID 98 (K): -4.169 0.208 -0.362 -0.782 0.215 -0.115 RESID 99 (M): -2.288 0.314 1.656 -0.489 1.053 0.058 RESID 100 (K): 0.416 0.004 -0.049 -1.204 -0.613 0.467 RESID 101 (G): 3.133 ----- -0.449 0.170 ----- 0.770 RESID 102 (K): -1.402 0.368 0.991 -1.932 1.389 0.115 RESID 103 (G): 2.350 ----- -0.979 1.736 ----- 0.331 RESID 104 (S): -1.290 -0.023 0.611 0.794 0.285 0.394 RESID 105 (C): -3.140 0.295 0.682 -3.562 13.473 1.283 RESID 106 (T): -5.663 0.720 0.967 -3.076 0.802 -0.906 RESID 107 (D): 2.866 -0.419 1.456 0.117 -3.512 -0.118 RESID 108 (G): -1.211 ----- 1.177 0.603 ----- 0.502 RESID 109 (E): 0.929 0.227 1.065 -1.208 0.537 0.551 RESID 110 (E): -0.826 -0.068 1.790 0.644 0.690 0.502 RESID 111 (I): -4.972 -0.167 2.628 -0.354 1.362 -0.317 RESID 112 (F): -5.011 0.218 0.656 2.345 3.527 0.515 RESID 113 (R): -2.998 0.278 2.313 0.385 1.006 1.691 RESID 114 (G): -3.923 ----- 1.193 -0.857 ----- -0.155 RESID 115 (N): -1.902 -0.234 0.113 -0.043 -1.797 0.020 RESID 116 (D): -0.853 0.045 -0.265 1.645 0.222 -0.389 RESID 117 (A): 2.014 0.206 -0.651 -0.409 1.359 0.544 RESID 118 (E): -0.035 -0.098 2.388 -1.069 -0.550 0.090 RESID 119 (C): 2.489 0.095 0.136 -0.980 13.105 0.527 RESID 120 (R): 1.894 -0.030 -0.955 0.650 0.760 0.196 RESID 121 (P): ----- -0.032 0.465 0.471 0.329 ----- RESID 122 (F): -1.124 -0.121 0.786 1.388 -3.018 -0.477 RESID 123 (T): 3.965 -0.473 -0.611 1.474 -1.117 0.269 DATA CS_STAT_INFO N RMS: 3.483 ppm Count: 113 Average Difference: 0.023 +/- 3.498 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 128 Average Difference: 0.001 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.191 ppm Count: 116 Average Difference: -0.251 +/- 1.170 ppm DATA CS_STAT_INFO CA RMS: 1.219 ppm Count: 117 Average Difference: -0.012 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 3.081 ppm Count: 106 Average Difference: -0.669 +/- 3.022 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 113 Average Difference: -0.166 +/- 0.560 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 7 (R): N 122.494 122.494 123.818 -1.324 RESID 7 (R): HA 4.350 4.350 4.402 -0.052 RESID 7 (R): C 177.037 177.037 175.709 1.328 RESID 7 (R): CA 56.724 56.724 55.349 1.375 RESID 7 (R): CB 30.881 30.881 31.644 -0.763 RESID 7 (R): H 8.649 8.649 8.245 0.404 RESID 8 (S): N 117.535 117.535 116.061 1.474 RESID 8 (S): HA 4.384 4.384 4.185 0.199 RESID 8 (S): C 174.613 174.613 174.118 0.495 RESID 8 (S): CA 59.412 59.412 58.717 0.695 RESID 8 (S): CB 63.686 63.686 62.816 0.870 RESID 8 (S): H 8.522 8.522 7.759 0.763 RESID 9 (A): N 126.336 126.336 128.621 -2.285 RESID 9 (A): HA 4.465 4.465 4.269 0.197 RESID 9 (A): C 178.349 178.349 178.553 -0.204 RESID 9 (A): CA 53.067 53.067 52.724 0.343 RESID 9 (A): CB 18.914 18.914 19.955 -1.041 RESID 9 (A): H 8.415 8.415 8.116 0.299 RESID 10 (N): N 121.438 121.438 118.291 3.147 RESID 10 (N): HA 4.686 4.686 4.731 -0.045 RESID 10 (N): C 175.571 175.571 175.546 0.025 RESID 10 (N): CA 53.247 53.247 54.002 -0.755 RESID 10 (N): CB 39.125 39.125 37.082 2.043 RESID 10 (N): H 9.263 9.263 9.242 0.021 RESID 11 (L): N 125.021 125.021 119.981 5.040 RESID 11 (L): HA 3.621 3.621 2.845 0.776 RESID 11 (L): C 178.567 178.567 177.848 0.719 RESID 11 (L): CA 58.886 58.886 57.428 1.458 RESID 11 (L): CB 42.260 42.260 41.104 1.156 RESID 11 (L): H 8.560 8.560 7.938 0.622 RESID 12 (R): N 117.977 117.977 118.206 -0.229 RESID 12 (R): HA 4.134 4.134 4.158 -0.024 RESID 12 (R): C 179.350 179.350 178.412 0.938 RESID 12 (R): CA 60.347 60.347 57.936 2.411 RESID 12 (R): CB 29.691 29.691 28.682 1.009 RESID 12 (R): H 8.114 8.114 8.201 -0.087 RESID 13 (A): N 123.280 123.280 121.798 1.482 RESID 13 (A): HA 4.213 4.213 4.235 -0.022 RESID 13 (A): C 180.957 180.957 179.426 1.531 RESID 13 (A): CA 54.402 54.402 54.540 -0.138 RESID 13 (A): CB 17.869 17.869 18.217 -0.348 RESID 13 (A): H 7.871 7.871 7.860 0.011 RESID 14 (A): N 122.111 122.111 120.912 1.199 RESID 14 (A): HA 3.705 3.705 3.930 -0.225 RESID 14 (A): C 178.578 178.578 178.803 -0.225 RESID 14 (A): CA 55.404 55.404 54.337 1.067 RESID 14 (A): CB 17.260 17.260 18.009 -0.749 RESID 14 (A): H 7.930 7.930 7.277 0.653 RESID 15 (H): N 118.502 118.502 118.397 0.105 RESID 15 (H): HA 3.776 3.776 4.209 -0.433 RESID 15 (H): C 176.304 176.304 177.020 -0.716 RESID 15 (H): CA 60.031 60.031 59.826 0.205 RESID 15 (H): CB 31.370 31.370 29.668 1.702 RESID 15 (H): H 8.422 8.422 8.776 -0.354 RESID 16 (A): N 120.116 120.116 119.258 0.858 RESID 16 (A): HA 3.854 3.854 4.330 -0.476 RESID 16 (A): C 180.644 180.644 178.608 2.036 RESID 16 (A): CA 55.471 55.471 53.651 1.820 RESID 16 (A): CB 17.802 17.802 18.793 -0.991 RESID 16 (A): H 7.980 7.980 7.612 0.368 RESID 17 (A): N 121.281 121.281 123.310 -2.029 RESID 17 (A): HA 4.176 4.176 4.056 0.120 RESID 17 (A): C 180.122 180.122 179.113 1.009 RESID 17 (A): CA 54.469 54.469 54.876 -0.407 RESID 17 (A): CB 20.140 20.140 18.535 1.605 RESID 17 (A): H 7.465 7.465 7.488 -0.023 RESID 18 (L): N 120.262 120.262 118.312 1.950 RESID 18 (L): HA 3.807 3.807 4.065 -0.258 RESID 18 (L): C 178.766 178.766 179.382 -0.616 RESID 18 (L): CA 58.744 58.744 57.375 1.369 RESID 18 (L): CB 40.711 40.711 39.869 0.842 RESID 18 (L): H 8.468 8.468 8.524 -0.056 RESID 19 (L): N 119.078 119.078 121.354 -2.276 RESID 19 (L): HA 3.862 3.862 4.160 -0.298 RESID 19 (L): C 179.517 179.517 178.420 1.097 RESID 19 (L): CA 58.009 58.009 58.566 -0.558 RESID 19 (L): CB 41.445 41.445 41.062 0.383 RESID 19 (L): H 8.029 8.029 7.504 0.525 RESID 20 (E): N 121.499 121.499 119.542 1.957 RESID 20 (E): HA 4.027 4.027 4.013 0.014 RESID 20 (E): C 180.289 180.289 179.221 1.068 RESID 20 (E): CA 59.879 59.879 59.507 0.372 RESID 20 (E): CB 29.290 29.290 29.422 -0.132 RESID 20 (E): H 7.895 7.895 8.627 -0.732 RESID 21 (N): N 119.066 119.066 117.770 1.296 RESID 21 (N): HA 4.538 4.538 4.720 -0.182 RESID 21 (N): C 177.368 177.368 177.413 -0.045 RESID 21 (N): CA 55.872 55.872 55.828 0.044 RESID 21 (N): CB 40.444 40.444 38.709 1.735 RESID 21 (N): H 8.373 8.373 8.368 0.005 RESID 22 (A): N 125.274 125.274 123.921 1.353 RESID 22 (A): HA 3.773 3.773 4.004 -0.231 RESID 22 (A): C 179.402 179.402 179.884 -0.482 RESID 22 (A): CA 55.471 55.471 55.275 0.196 RESID 22 (A): CB 18.220 18.220 18.570 -0.350 RESID 22 (A): H 8.886 8.886 8.430 0.456 RESID 23 (R): N 119.945 119.945 117.228 2.717 RESID 23 (R): HA 4.197 4.197 4.139 0.058 RESID 23 (R): C 179.726 179.726 178.257 1.469 RESID 23 (R): CA 59.812 59.812 59.175 0.637 RESID 23 (R): CB 29.691 29.691 29.818 -0.127 RESID 23 (R): H 8.168 8.168 8.249 -0.081 RESID 24 (F): N 121.222 121.222 120.246 0.976 RESID 24 (F): HA 4.367 4.367 4.720 -0.353 RESID 24 (F): C 177.410 177.410 177.808 -0.398 RESID 24 (F): CA 61.348 61.348 61.559 -0.211 RESID 24 (F): CB 37.906 37.906 39.051 -1.145 RESID 24 (F): H 7.658 7.658 7.691 -0.033 RESID 25 (M): N 120.355 120.355 118.460 1.895 RESID 25 (M): HA 4.300 4.300 4.576 -0.276 RESID 25 (M): C 179.371 179.371 178.497 0.874 RESID 25 (M): CA 55.939 55.939 57.125 -1.186 RESID 25 (M): CB 29.424 29.424 31.215 -1.791 RESID 25 (M): H 8.358 8.358 9.044 -0.686 RESID 26 (E): N 120.164 120.164 119.329 0.835 RESID 26 (E): HA 4.338 4.338 4.338 0.000 RESID 26 (E): C 179.934 179.934 179.749 0.185 RESID 26 (E): CA 60.053 60.053 59.338 0.715 RESID 26 (E): CB 29.484 29.484 29.174 0.310 RESID 26 (E): H 8.441 8.441 8.474 -0.033 RESID 27 (Q): N 121.309 121.309 119.698 1.611 RESID 27 (Q): HA 4.132 4.132 4.187 -0.055 RESID 27 (Q): C 178.307 178.307 178.146 0.161 RESID 27 (Q): CA 58.610 58.610 58.430 0.180 RESID 27 (Q): CB 28.088 28.088 28.973 -0.885 RESID 27 (Q): H 8.001 8.001 8.199 -0.198 RESID 28 (F): N 124.569 124.569 121.528 3.041 RESID 28 (F): HA 3.814 3.814 3.912 -0.098 RESID 28 (F): C 177.717 177.717 177.413 0.304 RESID 28 (F): CA 62.192 62.192 61.603 0.589 RESID 28 (F): CB 39.343 39.343 39.023 0.320 RESID 28 (F): H 8.760 8.760 8.595 0.165 RESID 29 (Y): N 121.726 121.726 119.246 2.480 RESID 29 (Y): HA 3.795 3.795 4.074 -0.279 RESID 29 (Y): C 179.079 179.079 177.078 2.001 RESID 29 (Y): CA 60.948 60.948 61.525 -0.577 RESID 29 (Y): CB 38.707 38.707 38.454 0.253 RESID 29 (Y): H 8.956 8.956 8.142 0.814 RESID 30 (A): N 121.142 121.142 119.905 1.237 RESID 30 (A): HA 4.048 4.048 4.098 -0.050 RESID 30 (A): C 174.781 174.781 178.525 -3.744 RESID 30 (A): CA 54.870 54.870 54.240 0.630 RESID 30 (A): CB 17.869 17.869 18.393 -0.524 RESID 30 (A): H 8.063 8.063 7.707 0.356 RESID 31 (K): N 114.745 114.745 115.152 -0.407 RESID 31 (K): HA 4.188 4.188 4.206 -0.018 RESID 31 (K): C 177.744 177.744 177.019 0.725 RESID 31 (K): CA 57.408 57.408 57.423 -0.015 RESID 31 (K): CB 33.175 33.175 33.384 -0.209 RESID 31 (K): H 7.172 7.172 7.979 -0.807 RESID 32 (K): N 117.388 117.388 117.186 0.202 RESID 32 (K): HA 4.113 4.113 4.259 -0.146 RESID 32 (K): C 177.747 177.747 176.489 1.258 RESID 32 (K): CA 55.805 55.805 56.185 -0.380 RESID 32 (K): CB 33.898 33.898 34.716 -0.818 RESID 32 (K): H 8.154 8.154 7.766 0.388 RESID 33 (G): N 109.017 109.017 105.825 3.192 RESID 33 (G): C 171.798 171.798 173.217 -1.419 RESID 33 (G): CA 44.651 44.651 44.810 -0.160 RESID 33 (G): H 8.945 8.945 8.315 0.630 RESID 34 (S): N 110.165 110.165 113.501 -3.336 RESID 34 (S): HA 4.136 4.136 5.161 -1.025 RESID 34 (S): C 172.862 172.862 173.631 -0.769 RESID 34 (S): CA 56.673 56.673 57.782 -1.109 RESID 34 (S): CB 64.621 64.621 65.117 -0.496 RESID 34 (S): H 6.756 6.756 7.593 -0.837 RESID 35 (F): N 121.132 121.132 121.650 -0.518 RESID 35 (F): HA 5.114 5.114 4.704 0.410 RESID 35 (F): C 172.888 172.888 175.202 -2.314 RESID 35 (F): CA 59.260 59.260 59.950 -0.690 RESID 35 (F): CB 40.488 40.488 40.361 0.127 RESID 35 (F): H 9.403 9.403 8.819 0.584 RESID 36 (K): N 114.841 114.841 120.722 -5.881 RESID 36 (K): HA 4.384 4.384 4.373 0.011 RESID 36 (K): C 177.118 177.118 176.928 0.190 RESID 36 (K): CA 56.272 56.272 56.643 -0.371 RESID 36 (K): CB 33.097 33.097 33.357 -0.260 RESID 36 (K): H 8.536 8.536 7.932 0.604 RESID 37 (L): N 124.789 124.789 122.538 2.251 RESID 37 (L): HA 4.450 4.450 4.664 -0.214 RESID 37 (L): C 177.535 177.535 177.263 0.272 RESID 37 (L): CA 57.742 57.742 56.048 1.694 RESID 37 (L): CB 44.251 44.251 41.621 2.630 RESID 37 (L): H 8.503 8.503 8.405 0.098 RESID 38 (T): N 108.556 108.556 112.494 -3.938 RESID 38 (T): HA 4.619 4.619 4.594 0.025 RESID 38 (T): C 173.947 173.947 172.815 1.132 RESID 38 (T): CA 58.944 58.944 60.567 -1.623 RESID 38 (T): CB 71.818 71.818 71.173 0.645 RESID 38 (T): H 8.189 8.189 7.525 0.664 RESID 39 (S): N 110.757 110.757 118.771 -8.014 RESID 39 (S): HA 4.057 4.057 4.296 -0.239 RESID 39 (S): C 174.904 174.904 175.168 -0.264 RESID 39 (S): CA 60.938 60.938 59.716 1.222 RESID 39 (S): CB 63.218 63.218 63.458 -0.240 RESID 39 (S): H 8.590 8.590 8.478 0.112 RESID 40 (T): N 129.807 129.807 111.412 18.395 RESID 40 (T): HA 4.453 4.453 3.895 0.558 RESID 40 (T): C 174.928 174.928 173.713 1.215 RESID 40 (T): CA 60.351 60.351 62.841 -2.490 RESID 40 (T): CB 69.910 69.910 67.788 2.122 RESID 40 (T): H 7.570 7.570 8.320 -0.750 RESID 41 (K): N 125.614 125.614 120.031 5.583 RESID 41 (K): HA 4.712 4.712 4.600 0.112 RESID 41 (K): C 174.907 174.907 174.353 0.554 RESID 41 (K): CA 55.738 55.738 54.553 1.185 RESID 41 (K): CB 37.042 37.042 35.976 1.066 RESID 41 (K): H 7.425 7.425 7.734 -0.309 RESID 42 (W): N 124.827 124.827 123.168 1.659 RESID 42 (W): HA 5.102 5.102 5.102 0.000 RESID 42 (W): C 173.384 173.384 174.690 -1.306 RESID 42 (W): CA 54.402 54.402 52.887 1.515 RESID 42 (W): CB 29.891 29.891 29.635 0.256 RESID 42 (W): H 8.590 8.590 8.666 -0.076 RESID 43 (P): HA 4.447 4.447 4.484 -0.037 RESID 43 (P): C 174.990 174.990 176.120 -1.130 RESID 43 (P): CA 62.551 62.551 62.867 -0.316 RESID 43 (P): CB 32.095 32.095 32.347 -0.252 RESID 44 (E): N 120.080 120.080 123.007 -2.927 RESID 44 (E): HA 3.965 3.965 4.200 -0.235 RESID 44 (E): C 175.699 175.699 176.448 -0.749 RESID 44 (E): CA 56.206 56.206 56.045 0.161 RESID 44 (E): CB 29.582 29.582 30.554 -0.972 RESID 44 (E): H 8.134 8.134 8.455 -0.321 RESID 45 (L): N 125.972 125.972 124.285 1.687 RESID 45 (L): HA 3.963 3.963 4.748 -0.785 RESID 45 (L): C 176.242 176.242 175.567 0.675 RESID 45 (L): CA 51.731 51.731 51.285 0.446 RESID 45 (L): CB 41.312 41.312 40.449 0.863 RESID 45 (L): H 8.363 8.363 8.255 0.108 RESID 46 (P): HA 4.174 4.174 4.148 0.026 RESID 46 (P): C 177.702 177.702 176.177 1.525 RESID 46 (P): CA 63.820 63.820 63.406 0.414 RESID 46 (P): CB 31.561 31.561 31.914 -0.353 RESID 47 (V): N 119.474 119.474 119.132 0.342 RESID 47 (V): HA 4.235 4.235 3.916 0.319 RESID 47 (V): C 175.178 175.178 175.444 -0.266 RESID 47 (V): CA 62.016 62.016 62.775 -0.759 RESID 47 (V): CB 32.148 32.148 32.322 -0.174 RESID 47 (V): H 7.836 7.836 8.166 -0.330 RESID 48 (K): N 124.385 124.385 123.675 0.710 RESID 48 (K): HA 4.309 4.309 4.555 -0.246 RESID 48 (K): C 176.534 176.534 175.488 1.046 RESID 48 (K): CA 57.141 57.141 56.339 0.802 RESID 48 (K): CB 33.832 33.832 33.675 0.157 RESID 48 (K): H 8.638 8.638 8.243 0.395 RESID 49 (E): N 118.262 118.262 118.368 -0.106 RESID 49 (E): HA 5.231 5.231 4.558 0.673 RESID 49 (E): C 174.552 174.552 174.449 0.103 RESID 49 (E): CA 55.271 55.271 55.818 -0.547 RESID 49 (E): CB 33.297 33.297 31.673 1.624 RESID 49 (E): H 7.473 7.473 7.754 -0.281 RESID 50 (A): N 124.186 124.186 128.115 -3.929 RESID 50 (A): HA 4.451 4.451 4.633 -0.182 RESID 50 (A): C 177.890 177.890 177.511 0.379 RESID 50 (A): CA 53.133 53.133 51.544 1.589 RESID 50 (A): CB 23.613 23.613 20.217 3.396 RESID 50 (A): H 8.902 8.902 8.796 0.106 RESID 51 (G): N 109.041 109.041 105.093 3.948 RESID 51 (G): C 173.759 173.759 174.887 -1.128 RESID 51 (G): CA 47.657 47.657 46.489 1.168 RESID 51 (G): H 9.113 9.113 8.761 0.352 RESID 52 (G): N 104.272 104.272 105.265 -0.993 RESID 52 (G): C 174.156 174.156 172.952 1.204 RESID 52 (G): CA 45.520 45.520 45.136 0.384 RESID 52 (G): H 8.873 8.873 8.291 0.582 RESID 53 (F): N 120.324 120.324 119.611 0.713 RESID 53 (F): HA 5.157 5.157 5.300 -0.143 RESID 53 (F): C 175.574 175.574 174.180 1.394 RESID 53 (F): CA 56.940 56.940 55.483 1.457 RESID 53 (F): CB 41.379 41.379 43.116 -1.737 RESID 53 (F): H 8.278 8.278 7.580 0.698 RESID 54 (C): N 116.465 116.465 120.503 -4.038 RESID 54 (C): HA 5.660 5.660 4.770 0.890 RESID 54 (C): C 173.092 173.092 173.006 0.086 RESID 54 (C): CA 54.997 54.997 58.649 -3.652 RESID 54 (C): CB 44.496 44.496 28.854 15.643 RESID 54 (C): H 9.911 9.911 9.104 0.807 RESID 55 (I): N 119.910 119.910 125.421 -5.511 RESID 55 (I): HA 5.311 5.311 4.799 0.512 RESID 55 (I): C 175.366 175.366 175.348 0.018 RESID 55 (I): CA 60.480 60.480 60.008 0.472 RESID 55 (I): CB 40.699 40.699 41.462 -0.763 RESID 55 (I): H 7.971 7.971 8.672 -0.701 RESID 56 (R): N 122.445 122.445 120.401 2.044 RESID 56 (R): HA 4.621 4.621 4.682 -0.061 RESID 56 (R): C 174.948 174.948 174.105 0.843 RESID 56 (R): CA 53.467 53.467 53.912 -0.445 RESID 56 (R): CB 36.410 36.410 34.889 1.521 RESID 56 (R): H 8.927 8.927 8.030 0.897 RESID 57 (M): N 119.875 119.875 119.386 0.489 RESID 57 (M): HA 4.574 4.574 4.541 0.033 RESID 57 (M): C 175.845 175.845 175.877 -0.032 RESID 57 (M): CA 55.204 55.204 55.193 0.011 RESID 57 (M): CB 32.162 32.162 34.406 -2.244 RESID 57 (M): H 9.022 9.022 8.559 0.463 RESID 58 (S): N 114.338 114.338 117.628 -3.290 RESID 58 (S): HA 5.138 5.138 4.354 0.784 RESID 58 (S): C 175.866 175.866 175.035 0.831 RESID 58 (S): CA 56.084 56.084 59.364 -3.280 RESID 58 (S): CB 63.977 63.977 63.917 0.060 RESID 58 (S): H 8.559 8.559 8.590 -0.031 RESID 59 (G): N 116.880 116.880 108.000 8.880 RESID 59 (G): C 172.257 172.257 173.760 -1.503 RESID 59 (G): CA 43.702 43.702 45.012 -1.310 RESID 59 (G): H 8.919 8.919 7.976 0.943 RESID 60 (Q): N 121.745 121.745 118.827 2.918 RESID 60 (Q): HA 4.391 4.391 4.495 -0.104 RESID 60 (Q): C 177.222 177.222 177.195 0.027 RESID 60 (Q): CA 56.005 56.005 56.239 -0.234 RESID 60 (Q): CB 28.842 28.842 29.177 -0.335 RESID 60 (Q): H 8.575 8.575 8.391 0.184 RESID 61 (A): N 128.305 128.305 126.002 2.303 RESID 61 (A): HA 3.399 3.399 3.884 -0.485 RESID 61 (A): C 178.704 178.704 179.428 -0.724 RESID 61 (A): CA 55.289 55.289 54.600 0.689 RESID 61 (A): CB 15.932 15.932 17.736 -1.804 RESID 61 (A): H 8.576 8.576 8.140 0.436 RESID 62 (K): N 114.337 114.337 118.179 -3.842 RESID 62 (K): HA 4.176 4.176 4.228 -0.052 RESID 62 (K): C 177.327 177.327 177.325 0.002 RESID 62 (K): CA 58.076 58.076 57.768 0.308 RESID 62 (K): CB 32.295 32.295 32.550 -0.255 RESID 62 (K): H 8.272 8.272 8.063 0.209 RESID 63 (G): N 107.059 107.059 108.199 -1.140 RESID 63 (G): C 173.759 173.759 173.438 0.321 RESID 63 (G): CA 44.785 44.785 44.193 0.592 RESID 63 (G): H 7.813 7.813 8.083 -0.270 RESID 64 (I): N 122.496 122.496 121.872 0.624 RESID 64 (I): HA 4.456 4.456 4.306 0.150 RESID 64 (I): C 176.033 176.033 176.185 -0.152 RESID 64 (I): CA 58.543 58.543 57.522 1.021 RESID 64 (I): CB 37.972 37.972 40.330 -2.358 RESID 64 (I): H 7.256 7.256 7.282 -0.026 RESID 65 (L): N 128.858 128.858 124.130 4.728 RESID 65 (L): HA 4.253 4.253 4.155 0.098 RESID 65 (L): C 178.203 178.203 175.897 2.306 RESID 65 (L): CA 55.538 55.538 56.368 -0.830 RESID 65 (L): CB 42.536 42.536 41.804 0.731 RESID 65 (L): H 8.417 8.417 8.546 -0.129 RESID 66 (E): N 119.109 119.109 121.674 -2.565 RESID 66 (E): HA 4.241 4.241 4.619 -0.378 RESID 66 (E): C 177.436 177.436 176.740 0.696 RESID 66 (E): CA 57.258 57.258 55.828 1.430 RESID 66 (E): CB 29.099 29.099 32.137 -3.038 RESID 66 (E): H 8.590 8.590 8.293 0.297 RESID 67 (G): N 108.490 108.490 112.230 -3.740 RESID 67 (G): C 173.551 173.551 173.254 0.297 RESID 67 (G): CA 46.121 46.121 46.054 0.067 RESID 67 (G): H 9.498 9.498 8.994 0.504 RESID 68 (K): N 117.773 117.773 118.621 -0.848 RESID 68 (K): HA 4.796 4.796 3.967 0.829 RESID 68 (K): C 175.637 175.637 174.195 1.442 RESID 68 (K): CA 54.269 54.269 53.975 0.294 RESID 68 (K): CB 35.702 35.702 35.126 0.576 RESID 68 (K): H 7.604 7.604 7.369 0.235 RESID 69 (F): N 114.518 114.518 123.479 -8.961 RESID 69 (F): HA 4.472 4.472 4.576 -0.104 RESID 69 (F): C 172.591 172.591 174.130 -1.539 RESID 69 (F): CA 59.078 59.078 55.615 3.463 RESID 69 (F): CB 40.377 40.377 39.462 0.915 RESID 69 (F): H 8.439 8.439 8.944 -0.505 RESID 70 (T): N 115.260 115.260 117.403 -2.143 RESID 70 (T): HA 4.602 4.602 4.742 -0.140 RESID 70 (T): C 172.508 172.508 172.611 -0.103 RESID 70 (T): CA 62.484 62.484 61.665 0.819 RESID 70 (T): CB 71.367 71.367 72.034 -0.667 RESID 70 (T): H 8.474 8.474 8.449 0.025 RESID 71 (L): N 128.144 128.144 123.157 4.987 RESID 71 (L): HA 4.508 4.508 4.740 -0.232 RESID 71 (L): CA 53.935 53.935 53.648 0.287 RESID 71 (L): CB 46.855 46.855 45.758 1.097 RESID 71 (L): H 9.284 9.284 8.045 1.239 RESID 72 (K): N 122.603 122.603 122.722 -0.119 RESID 72 (K): HA 5.388 5.388 4.942 0.446 RESID 72 (K): C 171.972 171.972 175.140 -3.168 RESID 72 (K): CA 54.402 54.402 54.551 -0.149 RESID 72 (K): CB 38.592 38.592 34.840 3.752 RESID 72 (K): H 9.123 9.123 8.213 0.910 RESID 73 (A): N 128.927 128.927 129.661 -0.734 RESID 73 (A): HA 5.851 5.851 5.398 0.453 RESID 73 (A): C 175.324 175.324 175.837 -0.513 RESID 73 (A): CA 49.126 49.126 50.020 -0.894 RESID 73 (A): CB 21.476 21.476 21.641 -0.165 RESID 73 (A): H 9.178 9.178 8.908 0.270 RESID 74 (V): N 123.425 123.425 120.742 2.683 RESID 74 (V): HA 4.139 4.139 4.038 0.101 RESID 74 (V): C 173.425 173.425 174.731 -1.306 RESID 74 (V): CA 60.850 60.850 60.481 0.369 RESID 74 (V): CB 35.768 35.768 35.828 -0.060 RESID 74 (V): H 8.727 8.727 8.795 -0.068 RESID 75 (A): N 130.762 130.762 128.690 2.072 RESID 75 (A): HA 3.658 3.658 3.301 0.357 RESID 75 (A): C 177.327 177.327 178.590 -1.263 RESID 75 (A): CA 53.200 53.200 52.130 1.071 RESID 75 (A): CB 19.606 19.606 18.727 0.879 RESID 75 (A): H 9.164 9.164 7.352 1.812 RESID 76 (L): N 119.175 119.175 122.825 -3.650 RESID 76 (L): HA 3.794 3.794 4.066 -0.272 RESID 76 (L): C 178.036 178.036 177.872 0.164 RESID 76 (L): CA 58.276 58.276 57.089 1.187 RESID 76 (L): CB 41.846 41.846 42.070 -0.224 RESID 76 (L): H 8.269 8.269 8.689 -0.420 RESID 77 (D): N 115.777 115.777 115.703 0.074 RESID 77 (D): HA 4.796 4.796 4.757 0.039 RESID 77 (D): C 176.012 176.012 176.828 -0.816 RESID 77 (D): CA 51.731 51.731 53.948 -2.217 RESID 77 (D): CB 40.176 40.176 40.275 -0.099 RESID 77 (D): H 7.715 7.715 8.194 -0.479 RESID 78 (R): N 122.846 122.846 119.491 3.355 RESID 78 (R): HA 4.083 4.083 4.100 -0.017 RESID 78 (R): C 177.869 177.869 176.991 0.878 RESID 78 (R): CA 57.408 57.408 58.364 -0.956 RESID 78 (R): CB 29.624 29.624 29.141 0.483 RESID 78 (R): H 8.408 8.408 7.209 1.199 RESID 79 (E): N 118.091 118.091 118.939 -0.848 RESID 79 (E): HA 4.019 4.019 4.035 -0.016 RESID 79 (E): C 177.930 177.930 177.159 0.771 RESID 79 (E): CA 58.324 58.324 58.396 -0.072 RESID 79 (E): CB 29.134 29.134 29.221 -0.087 RESID 79 (E): H 7.888 7.888 8.335 -0.447 RESID 80 (A): N 120.528 120.528 118.824 1.704 RESID 80 (A): HA 4.102 4.102 4.426 -0.324 RESID 80 (A): C 178.142 178.142 176.790 1.352 RESID 80 (A): CA 53.067 53.067 52.834 0.233 RESID 80 (A): CB 19.272 19.272 20.591 -1.319 RESID 80 (A): H 7.175 7.175 7.932 -0.757 RESID 81 (E): N 115.377 115.377 117.593 -2.216 RESID 81 (E): HA 4.762 4.762 4.855 -0.093 RESID 81 (E): C 171.047 171.047 174.982 -3.935 RESID 81 (E): CA 52.198 52.198 52.572 -0.374 RESID 81 (E): CB 30.693 30.693 28.987 1.706 RESID 81 (E): H 7.457 7.457 7.584 -0.127 RESID 82 (P): HA 4.697 4.697 4.155 0.542 RESID 82 (P): C 177.636 177.636 176.839 0.797 RESID 82 (P): CA 62.591 62.591 63.643 -1.052 RESID 82 (P): CB 32.832 32.832 31.966 0.866 RESID 83 (R): N 118.488 118.488 117.762 0.726 RESID 83 (R): HA 4.574 4.574 4.577 -0.003 RESID 83 (R): C 176.870 176.870 175.667 1.203 RESID 83 (R): CA 57.044 57.044 57.020 0.024 RESID 83 (R): CB 31.176 31.176 30.660 0.516 RESID 83 (R): H 8.554 8.554 8.018 0.536 RESID 84 (V): N 111.376 111.376 119.578 -8.202 RESID 84 (V): HA 5.027 5.027 4.914 0.113 RESID 84 (V): C 174.302 174.302 174.206 0.096 RESID 84 (V): CA 58.543 58.543 60.003 -1.460 RESID 84 (V): CB 34.690 34.690 34.863 -0.173 RESID 84 (V): H 8.304 8.304 8.359 -0.055 RESID 85 (L): N 122.000 122.000 122.559 -0.559 RESID 85 (L): HA 5.328 5.328 5.149 0.179 RESID 85 (L): C 175.491 175.491 174.139 1.352 RESID 85 (L): CA 52.866 52.866 53.110 -0.244 RESID 85 (L): CB 47.122 47.122 46.756 0.366 RESID 85 (L): H 8.095 8.095 8.729 -0.634 RESID 86 (R): N 119.409 119.409 121.275 -1.866 RESID 86 (R): HA 5.470 5.470 5.349 0.121 RESID 86 (R): C 174.928 174.928 173.423 1.505 RESID 86 (R): CA 54.202 54.202 54.806 -0.604 RESID 86 (R): CB 35.635 35.635 34.303 1.332 RESID 86 (R): H 8.851 8.851 8.150 0.701 RESID 87 (L): N 122.550 122.550 124.135 -1.585 RESID 87 (L): HA 5.074 5.074 4.997 0.077 RESID 87 (L): C 174.406 174.406 174.462 -0.056 RESID 87 (L): CA 55.004 55.004 53.982 1.022 RESID 87 (L): CB 48.124 48.124 46.122 2.002 RESID 87 (L): H 8.798 8.798 8.037 0.761 RESID 88 (N): N 125.347 125.347 123.547 1.800 RESID 88 (N): HA 5.423 5.423 5.563 -0.140 RESID 88 (N): C 176.576 176.576 176.416 0.160 RESID 88 (N): CA 50.863 50.863 51.773 -0.910 RESID 88 (N): CB 40.577 40.577 40.444 0.133 RESID 88 (N): H 7.376 7.376 8.132 -0.756 RESID 89 (E): N 114.953 114.953 119.029 -4.076 RESID 89 (E): HA 3.396 3.396 4.309 -0.913 RESID 89 (E): C 176.684 176.684 176.928 -0.244 RESID 89 (E): CA 58.540 58.540 58.840 -0.300 RESID 89 (E): CB 27.870 27.870 28.741 -0.871 RESID 89 (E): H 7.586 7.586 8.319 -0.733 RESID 90 (S): N 117.110 117.110 114.045 3.065 RESID 90 (S): HA 4.442 4.442 4.385 0.057 RESID 90 (S): C 174.051 174.051 175.253 -1.202 RESID 90 (S): CA 58.895 58.895 57.567 1.328 RESID 90 (S): CB 63.886 63.886 63.351 0.535 RESID 90 (S): H 7.385 7.385 8.067 -0.682 RESID 91 (L): N 116.559 116.559 119.035 -2.476 RESID 91 (L): HA 3.697 3.697 4.030 -0.333 RESID 91 (L): C 175.825 175.825 175.156 0.669 RESID 91 (L): CA 56.042 56.042 55.909 0.133 RESID 91 (L): CB 37.705 37.705 39.117 -1.412 RESID 91 (L): H 8.704 8.704 7.711 0.993 RESID 92 (T): N 115.529 115.529 114.410 1.119 RESID 92 (T): HA 4.254 4.254 4.385 -0.131 RESID 92 (T): C 173.425 173.425 173.273 0.152 RESID 92 (T): CA 62.617 62.617 62.613 0.004 RESID 92 (T): CB 69.096 69.096 69.492 -0.396 RESID 92 (T): H 7.704 7.704 7.507 0.197 RESID 93 (A): N 130.459 130.459 131.468 -1.009 RESID 93 (A): HA 5.687 5.687 5.425 0.262 RESID 93 (A): C 177.201 177.201 175.443 1.758 RESID 93 (A): CA 50.262 50.262 49.542 0.720 RESID 93 (A): CB 21.810 21.810 22.096 -0.286 RESID 93 (A): H 9.002 9.002 8.504 0.498 RESID 94 (V): N 117.872 117.872 120.752 -2.880 RESID 94 (V): HA 4.904 4.904 4.843 0.061 RESID 94 (V): C 173.613 173.613 173.715 -0.102 RESID 94 (V): CA 59.679 59.679 60.445 -0.766 RESID 94 (V): CB 36.036 36.036 36.330 -0.294 RESID 94 (V): H 8.833 8.833 8.185 0.648 RESID 95 (V): N 121.842 121.842 128.564 -6.722 RESID 95 (V): HA 5.253 5.253 4.825 0.428 RESID 95 (V): C 174.552 174.552 173.798 0.754 RESID 95 (V): CA 57.942 57.942 59.174 -1.232 RESID 95 (V): CB 34.900 34.900 34.675 0.225 RESID 95 (V): H 9.286 9.286 8.882 0.404 RESID 96 (C): N 126.839 126.839 124.373 2.466 RESID 96 (C): HA 5.423 5.423 5.000 0.423 RESID 96 (C): C 174.135 174.135 175.530 -1.395 RESID 96 (C): CA 54.269 54.269 57.901 -3.632 RESID 96 (C): CB 46.455 46.455 30.706 15.749 RESID 96 (C): H 9.452 9.452 8.928 0.524 RESID 97 (G): N 109.718 109.718 108.322 1.396 RESID 97 (G): C 172.639 172.639 172.955 -0.316 RESID 97 (G): CA 46.388 46.388 45.219 1.169 RESID 97 (G): H 8.355 8.355 8.752 -0.397 RESID 98 (K): N 114.844 114.844 119.899 -5.055 RESID 98 (K): HA 4.744 4.744 4.534 0.210 RESID 98 (K): C 174.051 174.051 174.312 -0.261 RESID 98 (K): CA 54.336 54.336 55.469 -1.133 RESID 98 (K): CB 35.528 35.528 35.184 0.344 RESID 98 (K): H 7.632 7.632 7.803 -0.171 RESID 99 (M): N 124.801 124.801 127.232 -2.431 RESID 99 (M): HA 5.017 5.017 4.675 0.342 RESID 99 (M): C 176.337 176.337 174.914 1.423 RESID 99 (M): CA 54.803 54.803 55.058 -0.255 RESID 99 (M): CB 34.646 34.646 33.603 1.043 RESID 99 (M): H 8.759 8.759 8.645 0.114 RESID 100 (K): N 126.252 126.252 124.897 1.355 RESID 100 (K): HA 4.376 4.376 4.394 -0.018 RESID 100 (K): C 177.222 177.222 177.657 -0.435 RESID 100 (K): CA 56.455 56.455 57.459 -1.004 RESID 100 (K): CB 32.429 32.429 33.066 -0.637 RESID 100 (K): H 8.602 8.602 8.176 0.426 RESID 101 (G): N 108.944 108.944 106.358 2.586 RESID 101 (G): C 173.613 173.613 174.222 -0.609 RESID 101 (G): CA 44.585 44.585 44.511 0.074 RESID 101 (G): H 8.385 8.385 7.662 0.723 RESID 102 (K): N 118.594 118.594 119.621 -1.027 RESID 102 (K): HA 4.414 4.414 4.114 0.299 RESID 102 (K): C 176.867 176.867 176.213 0.654 RESID 102 (K): CA 55.872 55.872 57.701 -1.829 RESID 102 (K): CB 33.023 33.023 31.397 1.626 RESID 102 (K): H 8.436 8.436 8.267 0.169 RESID 103 (G): N 110.581 110.581 108.511 2.070 RESID 103 (G): C 171.631 171.631 172.710 -1.079 RESID 103 (G): CA 45.920 45.920 44.211 1.709 RESID 103 (G): H 8.443 8.443 8.188 0.255 RESID 104 (S): N 113.710 113.710 116.198 -2.488 RESID 104 (S): HA 4.697 4.697 4.719 -0.022 RESID 104 (S): C 174.680 174.680 173.999 0.681 RESID 104 (S): CA 57.331 57.331 57.231 0.100 RESID 104 (S): CB 66.178 66.178 66.131 0.047 RESID 104 (S): H 8.535 8.535 8.182 0.353 RESID 105 (C): N 118.835 118.835 121.023 -2.188 RESID 105 (C): HA 4.612 4.612 4.381 0.231 RESID 105 (C): C 176.502 176.502 176.375 0.127 RESID 105 (C): CA 57.136 57.136 60.513 -3.377 RESID 105 (C): CB 40.412 40.412 27.352 13.060 RESID 105 (C): H 10.009 10.009 8.964 1.045 RESID 106 (T): N 107.957 107.957 111.425 -3.468 RESID 106 (T): HA 4.574 4.574 4.002 0.572 RESID 106 (T): C 175.178 175.178 173.867 1.311 RESID 106 (T): CA 61.014 61.014 64.495 -3.481 RESID 106 (T): CB 68.495 68.495 67.548 0.947 RESID 106 (T): H 8.030 8.030 8.674 -0.644 RESID 107 (D): N 120.763 120.763 122.772 -2.009 RESID 107 (D): HA 4.320 4.320 4.776 -0.456 RESID 107 (D): C 177.264 177.264 176.207 1.057 RESID 107 (D): CA 55.004 55.004 54.232 0.772 RESID 107 (D): CB 40.844 40.844 43.007 -2.163 RESID 107 (D): H 7.531 7.531 8.055 -0.524 RESID 108 (G): N 108.602 108.602 109.873 -1.271 RESID 108 (G): C 174.698 174.698 173.031 1.667 RESID 108 (G): CA 45.653 45.653 45.085 0.568 RESID 108 (G): H 8.591 8.591 7.716 0.875 RESID 109 (E): N 120.191 120.191 121.810 -1.619 RESID 109 (E): HA 4.452 4.452 4.204 0.248 RESID 109 (E): C 176.472 176.472 175.997 0.475 RESID 109 (E): CA 55.678 55.678 56.696 -1.018 RESID 109 (E): CB 30.884 30.884 30.149 0.735 RESID 109 (E): H 8.292 8.292 8.038 0.254 RESID 110 (E): N 116.857 116.857 119.725 -2.868 RESID 110 (E): HA 4.216 4.216 4.257 -0.041 RESID 110 (E): C 176.381 176.381 174.651 1.730 RESID 110 (E): CA 57.136 57.136 56.574 0.562 RESID 110 (E): CB 31.273 31.273 30.986 0.287 RESID 110 (E): H 9.028 9.028 8.762 0.266 RESID 111 (I): N 109.164 109.164 114.127 -4.963 RESID 111 (I): HA 4.835 4.835 5.000 -0.165 RESID 111 (I): C 176.868 176.868 174.357 2.511 RESID 111 (I): CA 59.142 59.142 59.203 -0.061 RESID 111 (I): CB 43.115 43.115 41.916 1.199 RESID 111 (I): H 7.022 7.022 7.271 -0.249 RESID 112 (F): N 118.509 118.509 122.911 -4.402 RESID 112 (F): HA 5.112 5.112 4.893 0.219 RESID 112 (F): C 174.171 174.171 173.545 0.626 RESID 112 (F): CA 57.791 57.791 55.614 2.177 RESID 112 (F): CB 42.859 42.859 39.229 3.630 RESID 112 (F): H 8.605 8.605 8.089 0.516 RESID 113 (R): N 119.908 119.908 122.802 -2.894 RESID 113 (R): HA 4.772 4.772 4.507 0.265 RESID 113 (R): C 176.930 176.930 174.614 2.316 RESID 113 (R): CA 55.404 55.404 55.055 0.349 RESID 113 (R): CB 33.431 33.431 33.110 0.321 RESID 113 (R): H 9.352 9.352 7.557 1.795 RESID 114 (G): N 109.477 109.477 112.940 -3.463 RESID 114 (G): C 173.738 173.738 172.751 0.987 RESID 114 (G): CA 44.451 44.451 45.027 -0.576 RESID 114 (G): H 8.467 8.467 8.702 -0.235 RESID 115 (N): N 119.193 119.193 122.006 -2.813 RESID 115 (N): HA 4.734 4.734 4.990 -0.256 RESID 115 (N): C 173.530 173.530 173.132 0.398 RESID 115 (N): CA 52.733 52.733 52.923 -0.190 RESID 115 (N): CB 39.642 39.642 41.679 -2.037 RESID 115 (N): H 8.523 8.523 8.560 -0.037 RESID 116 (D): N 120.602 120.602 120.789 -0.187 RESID 116 (D): HA 5.083 5.083 5.105 -0.022 RESID 116 (D): C 174.030 174.030 174.269 -0.239 RESID 116 (D): CA 54.269 54.269 52.631 1.638 RESID 116 (D): CB 43.983 43.983 43.911 0.072 RESID 116 (D): H 8.098 8.098 8.426 -0.328 RESID 117 (A): N 123.146 123.146 121.993 1.153 RESID 117 (A): HA 4.716 4.716 4.515 0.201 RESID 117 (A): C 175.345 175.345 176.176 -0.831 RESID 117 (A): CA 50.462 50.462 50.623 -0.161 RESID 117 (A): CB 23.145 23.145 21.624 1.521 RESID 117 (A): H 8.979 8.979 8.411 0.568 RESID 118 (E): N 115.917 115.917 115.966 -0.049 RESID 118 (E): HA 3.895 3.895 3.986 -0.091 RESID 118 (E): C 177.181 177.181 174.797 2.384 RESID 118 (E): CA 56.358 56.358 57.353 -0.995 RESID 118 (E): CB 26.752 26.752 27.236 -0.484 RESID 118 (E): H 8.829 8.829 8.747 0.082 RESID 119 (C): N 119.476 119.476 116.759 2.717 RESID 119 (C): HA 5.470 5.470 5.374 0.096 RESID 119 (C): C 174.738 174.738 174.607 0.131 RESID 119 (C): CA 56.164 56.164 57.158 -0.994 RESID 119 (C): CB 44.458 44.458 31.220 13.238 RESID 119 (C): H 8.671 8.671 8.191 0.480 RESID 120 (R): N 123.444 123.444 121.027 2.417 RESID 120 (R): HA 4.925 4.925 5.014 -0.089 RESID 120 (R): C 172.028 172.028 173.097 -1.069 RESID 120 (R): CA 53.668 53.668 52.848 0.820 RESID 120 (R): CB 31.561 31.561 30.111 1.450 RESID 120 (R): H 9.238 9.238 9.176 0.062 RESID 121 (P): HA 4.546 4.546 4.746 -0.200 RESID 121 (P): C 176.138 176.138 175.554 0.584 RESID 121 (P): CA 64.020 64.020 62.884 1.136 RESID 121 (P): CB 32.162 32.162 32.029 0.133 RESID 122 (F): N 124.392 124.392 125.572 -1.180 RESID 122 (F): HA 4.706 4.706 4.775 -0.069 RESID 122 (F): C 175.032 175.032 174.312 0.720 RESID 122 (F): CA 57.408 57.408 56.169 1.239 RESID 122 (F): CB 40.377 40.377 42.834 -2.457 RESID 122 (F): H 8.335 8.335 8.900 -0.565 RESID 123 (T): N 118.912 118.912 114.367 4.545 RESID 123 (T): HA 4.140 4.140 4.574 -0.434 RESID 123 (T): C 173.071 173.071 173.954 -0.883 RESID 123 (T): CA 60.948 60.948 60.153 0.795 RESID 123 (T): CB 69.430 69.430 69.644 -0.214 RESID 123 (T): H 8.146 8.146 7.902 0.244 N HA C CA CB H RESID 8 (S): 1.474 0.199 0.495 0.695 0.870 0.763 RESID 9 (A): -2.285 0.197 -0.204 0.343 -1.041 0.299 RESID 10 (N): 3.147 -0.045 0.025 -0.755 2.043 0.021 RESID 11 (L): 5.040 0.776 0.719 1.458 1.156 0.622 RESID 12 (R): -0.229 -0.024 0.938 2.411 1.009 -0.087 RESID 13 (A): 1.482 -0.022 1.531 -0.138 -0.348 0.011 RESID 14 (A): 1.199 -0.225 -0.225 1.067 -0.749 0.653 RESID 15 (H): 0.105 -0.433 -0.716 0.205 1.702 -0.354 RESID 16 (A): 0.858 -0.476 2.036 1.820 -0.991 0.368 RESID 17 (A): -2.029 0.120 1.009 -0.407 1.605 -0.023 RESID 18 (L): 1.950 -0.258 -0.616 1.369 0.842 -0.056 RESID 19 (L): -2.276 -0.298 1.097 -0.558 0.383 0.525 RESID 20 (E): 1.957 0.014 1.068 0.372 -0.132 -0.732 RESID 21 (N): 1.296 -0.182 -0.045 0.044 1.735 0.005 RESID 22 (A): 1.353 -0.231 -0.482 0.196 -0.350 0.456 RESID 23 (R): 2.717 0.058 1.469 0.637 -0.127 -0.081 RESID 24 (F): 0.976 -0.353 -0.398 -0.211 -1.145 -0.033 RESID 25 (M): 1.895 -0.276 0.874 -1.186 -1.791 -0.686 RESID 26 (E): 0.835 0.000 0.185 0.715 0.310 -0.033 RESID 27 (Q): 1.611 -0.055 0.161 0.180 -0.885 -0.198 RESID 28 (F): 3.041 -0.098 0.304 0.589 0.320 0.165 RESID 29 (Y): 2.480 -0.279 2.001 -0.577 0.253 0.814 RESID 30 (A): 1.237 -0.050 -3.744 0.630 -0.524 0.356 RESID 31 (K): -0.407 -0.018 0.725 -0.015 -0.209 -0.807 RESID 32 (K): 0.202 -0.146 1.258 -0.380 -0.818 0.388 RESID 33 (G): 3.192 ----- -1.419 -0.160 ----- 0.630 RESID 34 (S): -3.336 -1.025 -0.769 -1.109 -0.496 -0.837 RESID 35 (F): -0.518 0.410 -2.314 -0.690 0.127 0.584 RESID 36 (K): -5.881 0.011 0.190 -0.371 -0.260 0.604 RESID 37 (L): 2.251 -0.214 0.272 1.694 2.630 0.098 RESID 38 (T): -3.938 0.025 1.132 -1.623 0.645 0.664 RESID 39 (S): -8.014 -0.239 -0.264 1.222 -0.240 0.112 RESID 40 (T): 18.395 0.558 1.215 -2.490 2.122 -0.750 RESID 41 (K): 5.583 0.112 0.554 1.185 1.066 -0.309 RESID 42 (W): 1.659 0.000 -1.306 1.515 0.256 -0.076 RESID 43 (P): ----- -0.037 -1.130 -0.316 -0.252 ----- RESID 44 (E): -2.927 -0.235 -0.749 0.161 -0.972 -0.321 RESID 45 (L): 1.687 -0.785 0.675 0.446 0.863 0.108 RESID 46 (P): ----- 0.026 1.525 0.414 -0.353 ----- RESID 47 (V): 0.342 0.319 -0.266 -0.759 -0.174 -0.330 RESID 48 (K): 0.710 -0.246 1.046 0.802 0.157 0.395 RESID 49 (E): -0.106 0.673 0.103 -0.547 1.624 -0.281 RESID 50 (A): -3.929 -0.182 0.379 1.589 3.396 0.106 RESID 51 (G): 3.948 ----- -1.128 1.168 ----- 0.352 RESID 52 (G): -0.993 ----- 1.204 0.384 ----- 0.582 RESID 53 (F): 0.713 -0.143 1.394 1.457 -1.737 0.698 RESID 54 (C): -4.038 0.890 0.086 -3.652 15.643 0.807 RESID 55 (I): -5.511 0.512 0.018 0.472 -0.763 -0.701 RESID 56 (R): 2.044 -0.061 0.843 -0.445 1.521 0.897 RESID 57 (M): 0.489 0.033 -0.032 0.011 -2.244 0.463 RESID 58 (S): -3.290 0.784 0.831 -3.280 0.060 -0.031 RESID 59 (G): 8.880 ----- -1.503 -1.310 ----- 0.943 RESID 60 (Q): 2.918 -0.104 0.027 -0.234 -0.335 0.184 RESID 61 (A): 2.303 -0.485 -0.724 0.689 -1.804 0.436 RESID 62 (K): -3.842 -0.052 0.002 0.308 -0.255 0.209 RESID 63 (G): -1.140 ----- 0.321 0.592 ----- -0.270 RESID 64 (I): 0.624 0.150 -0.152 1.021 -2.358 -0.026 RESID 65 (L): 4.728 0.098 2.306 -0.830 0.731 -0.129 RESID 66 (E): -2.565 -0.378 0.696 1.430 -3.038 0.297 RESID 67 (G): -3.740 ----- 0.297 0.067 ----- 0.504 RESID 68 (K): -0.848 0.829 1.442 0.294 0.576 0.235 RESID 69 (F): -8.961 -0.104 -1.539 3.463 0.915 -0.505 RESID 70 (T): -2.143 -0.140 -0.103 0.819 -0.667 0.025 RESID 71 (L): 4.987 -0.232 ----- 0.287 1.097 1.239 RESID 72 (K): -0.119 0.446 -3.168 -0.149 3.752 0.910 RESID 73 (A): -0.734 0.453 -0.513 -0.894 -0.165 0.270 RESID 74 (V): 2.683 0.101 -1.306 0.369 -0.060 -0.068 RESID 75 (A): 2.072 0.357 -1.263 1.071 0.879 1.812 RESID 76 (L): -3.650 -0.272 0.164 1.187 -0.224 -0.420 RESID 77 (D): 0.074 0.039 -0.816 -2.217 -0.099 -0.479 RESID 78 (R): 3.355 -0.017 0.878 -0.956 0.483 1.199 RESID 79 (E): -0.848 -0.016 0.771 -0.072 -0.087 -0.447 RESID 80 (A): 1.704 -0.324 1.352 0.233 -1.319 -0.757 RESID 81 (E): -2.216 -0.093 -3.935 -0.374 1.706 -0.127 RESID 82 (P): ----- 0.542 0.797 -1.052 0.866 ----- RESID 83 (R): 0.726 -0.003 1.203 0.024 0.516 0.536 RESID 84 (V): -8.202 0.113 0.096 -1.460 -0.173 -0.055 RESID 85 (L): -0.559 0.179 1.352 -0.244 0.366 -0.634 RESID 86 (R): -1.866 0.121 1.505 -0.604 1.332 0.701 RESID 87 (L): -1.585 0.077 -0.056 1.022 2.002 0.761 RESID 88 (N): 1.800 -0.140 0.160 -0.910 0.133 -0.756 RESID 89 (E): -4.076 -0.913 -0.244 -0.300 -0.871 -0.733 RESID 90 (S): 3.065 0.057 -1.202 1.328 0.535 -0.682 RESID 91 (L): -2.476 -0.333 0.669 0.133 -1.412 0.993 RESID 92 (T): 1.119 -0.131 0.152 0.004 -0.396 0.197 RESID 93 (A): -1.009 0.262 1.758 0.720 -0.286 0.498 RESID 94 (V): -2.880 0.061 -0.102 -0.766 -0.294 0.648 RESID 95 (V): -6.722 0.428 0.754 -1.232 0.225 0.404 RESID 96 (C): 2.466 0.423 -1.395 -3.632 15.749 0.524 RESID 97 (G): 1.396 ----- -0.316 1.169 ----- -0.397 RESID 98 (K): -5.055 0.210 -0.261 -1.133 0.344 -0.171 RESID 99 (M): -2.431 0.342 1.423 -0.255 1.043 0.114 RESID 100 (K): 1.355 -0.018 -0.435 -1.004 -0.637 0.426 RESID 101 (G): 2.586 ----- -0.609 0.074 ----- 0.723 RESID 102 (K): -1.027 0.299 0.654 -1.829 1.626 0.169 RESID 103 (G): 2.070 ----- -1.079 1.709 ----- 0.255 RESID 104 (S): -2.488 -0.022 0.681 0.100 0.047 0.353 RESID 105 (C): -2.188 0.231 0.127 -3.377 13.060 1.045 RESID 106 (T): -3.468 0.572 1.311 -3.481 0.947 -0.644 RESID 107 (D): -2.009 -0.456 1.057 0.772 -2.163 -0.524 RESID 108 (G): -1.271 ----- 1.667 0.568 ----- 0.875 RESID 109 (E): -1.619 0.248 0.475 -1.018 0.735 0.254 RESID 110 (E): -2.868 -0.041 1.730 0.562 0.287 0.266 RESID 111 (I): -4.963 -0.165 2.511 -0.061 1.199 -0.249 RESID 112 (F): -4.402 0.219 0.626 2.177 3.630 0.516 RESID 113 (R): -2.894 0.265 2.316 0.349 0.321 1.795 RESID 114 (G): -3.463 ----- 0.987 -0.576 ----- -0.235 RESID 115 (N): -2.813 -0.256 0.398 -0.190 -2.037 -0.037 RESID 116 (D): -0.187 -0.022 -0.239 1.638 0.072 -0.328 RESID 117 (A): 1.153 0.201 -0.831 -0.161 1.521 0.568 RESID 118 (E): -0.049 -0.091 2.384 -0.995 -0.484 0.082 RESID 119 (C): 2.717 0.096 0.131 -0.994 13.238 0.480 RESID 120 (R): 2.417 -0.089 -1.069 0.820 1.450 0.062 RESID 121 (P): ----- -0.200 0.584 1.136 0.133 ----- RESID 122 (F): -1.180 -0.069 0.720 1.239 -2.457 -0.565 RESID 123 (T): 4.545 -0.434 -0.883 0.795 -0.214 0.244 DATA CS_STAT_INFO N RMS: 3.515 ppm Count: 113 Average Difference: 0.159 +/- 3.527 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 128 Average Difference: -0.019 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.170 ppm Count: 116 Average Difference: -0.221 +/- 1.154 ppm DATA CS_STAT_INFO CA RMS: 1.223 ppm Count: 117 Average Difference: -0.024 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 3.068 ppm Count: 106 Average Difference: -0.704 +/- 3.000 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 113 Average Difference: -0.166 +/- 0.540 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 7 (R): N 122.494 122.494 121.016 1.478 RESID 7 (R): HA 4.350 4.350 4.522 -0.172 RESID 7 (R): C 177.037 177.037 174.876 2.161 RESID 7 (R): CA 56.724 56.724 56.364 0.360 RESID 7 (R): CB 30.881 30.881 31.787 -0.906 RESID 7 (R): H 8.649 8.649 8.334 0.315 RESID 8 (S): N 117.535 117.535 115.708 1.827 RESID 8 (S): HA 4.384 4.384 4.258 0.126 RESID 8 (S): C 174.613 174.613 174.373 0.240 RESID 8 (S): CA 59.412 59.412 58.548 0.864 RESID 8 (S): CB 63.686 63.686 62.606 1.080 RESID 8 (S): H 8.522 8.522 7.789 0.733 RESID 9 (A): N 126.336 126.336 128.128 -1.792 RESID 9 (A): HA 4.465 4.465 4.512 -0.047 RESID 9 (A): C 178.349 178.349 178.849 -0.500 RESID 9 (A): CA 53.067 53.067 52.580 0.487 RESID 9 (A): CB 18.914 18.914 19.919 -1.005 RESID 9 (A): H 8.415 8.415 8.176 0.239 RESID 10 (N): N 121.438 121.438 118.532 2.906 RESID 10 (N): HA 4.686 4.686 4.728 -0.042 RESID 10 (N): C 175.571 175.571 175.611 -0.040 RESID 10 (N): CA 53.247 53.247 53.768 -0.521 RESID 10 (N): CB 39.125 39.125 36.868 2.257 RESID 10 (N): H 9.263 9.263 9.240 0.023 RESID 11 (L): N 125.021 125.021 121.126 3.895 RESID 11 (L): HA 3.621 3.621 2.949 0.672 RESID 11 (L): C 178.567 178.567 177.713 0.854 RESID 11 (L): CA 58.886 58.886 57.330 1.556 RESID 11 (L): CB 42.260 42.260 41.114 1.146 RESID 11 (L): H 8.560 8.560 7.889 0.671 RESID 12 (R): N 117.977 117.977 117.963 0.014 RESID 12 (R): HA 4.134 4.134 4.155 -0.021 RESID 12 (R): C 179.350 179.350 178.382 0.968 RESID 12 (R): CA 60.347 60.347 57.770 2.577 RESID 12 (R): CB 29.691 29.691 28.749 0.942 RESID 12 (R): H 8.114 8.114 8.250 -0.136 RESID 13 (A): N 123.280 123.280 121.655 1.625 RESID 13 (A): HA 4.213 4.213 4.297 -0.084 RESID 13 (A): C 180.957 180.957 179.251 1.706 RESID 13 (A): CA 54.402 54.402 54.372 0.030 RESID 13 (A): CB 17.869 17.869 18.390 -0.521 RESID 13 (A): H 7.871 7.871 7.938 -0.067 RESID 14 (A): N 122.111 122.111 121.184 0.927 RESID 14 (A): HA 3.705 3.705 4.051 -0.346 RESID 14 (A): C 178.578 178.578 179.207 -0.629 RESID 14 (A): CA 55.404 55.404 54.608 0.796 RESID 14 (A): CB 17.260 17.260 17.894 -0.634 RESID 14 (A): H 7.930 7.930 7.314 0.616 RESID 15 (H): N 118.502 118.502 117.733 0.769 RESID 15 (H): HA 3.776 3.776 4.205 -0.429 RESID 15 (H): C 176.304 176.304 176.998 -0.694 RESID 15 (H): CA 60.031 60.031 60.109 -0.078 RESID 15 (H): CB 31.370 31.370 29.665 1.705 RESID 15 (H): H 8.422 8.422 8.803 -0.381 RESID 16 (A): N 120.116 120.116 119.551 0.565 RESID 16 (A): HA 3.854 3.854 4.323 -0.469 RESID 16 (A): C 180.644 180.644 178.733 1.911 RESID 16 (A): CA 55.471 55.471 53.791 1.679 RESID 16 (A): CB 17.802 17.802 18.751 -0.949 RESID 16 (A): H 7.980 7.980 7.908 0.072 RESID 17 (A): N 121.281 121.281 123.342 -2.061 RESID 17 (A): HA 4.176 4.176 4.051 0.125 RESID 17 (A): C 180.122 180.122 179.109 1.013 RESID 17 (A): CA 54.469 54.469 54.850 -0.381 RESID 17 (A): CB 20.140 20.140 18.534 1.606 RESID 17 (A): H 7.465 7.465 7.469 -0.004 RESID 18 (L): N 120.262 120.262 118.276 1.986 RESID 18 (L): HA 3.807 3.807 4.071 -0.264 RESID 18 (L): C 178.766 178.766 179.367 -0.601 RESID 18 (L): CA 58.744 58.744 57.362 1.381 RESID 18 (L): CB 40.711 40.711 39.860 0.851 RESID 18 (L): H 8.468 8.468 8.530 -0.062 RESID 19 (L): N 119.078 119.078 121.415 -2.337 RESID 19 (L): HA 3.862 3.862 4.161 -0.299 RESID 19 (L): C 179.517 179.517 178.414 1.103 RESID 19 (L): CA 58.009 58.009 58.591 -0.582 RESID 19 (L): CB 41.445 41.445 41.053 0.392 RESID 19 (L): H 8.029 8.029 7.519 0.510 RESID 20 (E): N 121.499 121.499 119.542 1.957 RESID 20 (E): HA 4.027 4.027 4.027 -0.000 RESID 20 (E): C 180.289 180.289 178.934 1.355 RESID 20 (E): CA 59.879 59.879 59.542 0.337 RESID 20 (E): CB 29.290 29.290 29.485 -0.195 RESID 20 (E): H 7.895 7.895 8.695 -0.800 RESID 21 (N): N 119.066 119.066 117.751 1.315 RESID 21 (N): HA 4.538 4.538 4.710 -0.172 RESID 21 (N): C 177.368 177.368 177.400 -0.032 RESID 21 (N): CA 55.872 55.872 55.789 0.083 RESID 21 (N): CB 40.444 40.444 38.716 1.728 RESID 21 (N): H 8.373 8.373 8.335 0.038 RESID 22 (A): N 125.274 125.274 123.943 1.331 RESID 22 (A): HA 3.773 3.773 4.001 -0.228 RESID 22 (A): C 179.402 179.402 179.875 -0.473 RESID 22 (A): CA 55.471 55.471 55.267 0.204 RESID 22 (A): CB 18.220 18.220 18.571 -0.351 RESID 22 (A): H 8.886 8.886 8.481 0.405 RESID 23 (R): N 119.945 119.945 117.109 2.836 RESID 23 (R): HA 4.197 4.197 4.153 0.044 RESID 23 (R): C 179.726 179.726 178.253 1.473 RESID 23 (R): CA 59.812 59.812 59.177 0.635 RESID 23 (R): CB 29.691 29.691 29.864 -0.173 RESID 23 (R): H 8.168 8.168 8.346 -0.178 RESID 24 (F): N 121.222 121.222 120.418 0.804 RESID 24 (F): HA 4.367 4.367 4.474 -0.107 RESID 24 (F): C 177.410 177.410 177.842 -0.432 RESID 24 (F): CA 61.348 61.348 61.699 -0.351 RESID 24 (F): CB 37.906 37.906 39.093 -1.187 RESID 24 (F): H 7.658 7.658 7.691 -0.033 RESID 25 (M): N 120.355 120.355 118.436 1.919 RESID 25 (M): HA 4.300 4.300 4.539 -0.239 RESID 25 (M): C 179.371 179.371 178.480 0.891 RESID 25 (M): CA 55.939 55.939 56.926 -0.987 RESID 25 (M): CB 29.424 29.424 31.137 -1.714 RESID 25 (M): H 8.358 8.358 9.035 -0.677 RESID 26 (E): N 120.164 120.164 119.246 0.918 RESID 26 (E): HA 4.338 4.338 4.321 0.017 RESID 26 (E): C 179.934 179.934 179.793 0.141 RESID 26 (E): CA 60.053 60.053 59.343 0.710 RESID 26 (E): CB 29.484 29.484 29.144 0.340 RESID 26 (E): H 8.441 8.441 8.512 -0.071 RESID 27 (Q): N 121.309 121.309 119.599 1.710 RESID 27 (Q): HA 4.132 4.132 4.168 -0.036 RESID 27 (Q): C 178.307 178.307 178.185 0.122 RESID 27 (Q): CA 58.610 58.610 58.500 0.110 RESID 27 (Q): CB 28.088 28.088 28.951 -0.863 RESID 27 (Q): H 8.001 8.001 8.203 -0.202 RESID 28 (F): N 124.569 124.569 121.551 3.018 RESID 28 (F): HA 3.814 3.814 3.964 -0.150 RESID 28 (F): C 177.717 177.717 177.403 0.314 RESID 28 (F): CA 62.192 62.192 61.504 0.688 RESID 28 (F): CB 39.343 39.343 39.093 0.250 RESID 28 (F): H 8.760 8.760 8.478 0.282 RESID 29 (Y): N 121.726 121.726 119.366 2.360 RESID 29 (Y): HA 3.795 3.795 4.042 -0.247 RESID 29 (Y): C 179.079 179.079 177.026 2.053 RESID 29 (Y): CA 60.948 60.948 61.520 -0.572 RESID 29 (Y): CB 38.707 38.707 38.417 0.290 RESID 29 (Y): H 8.956 8.956 8.310 0.646 RESID 30 (A): N 121.142 121.142 119.800 1.342 RESID 30 (A): HA 4.048 4.048 4.087 -0.039 RESID 30 (A): C 174.781 174.781 178.432 -3.651 RESID 30 (A): CA 54.870 54.870 54.142 0.728 RESID 30 (A): CB 17.869 17.869 18.296 -0.427 RESID 30 (A): H 8.063 8.063 7.681 0.382 RESID 31 (K): N 114.745 114.745 115.305 -0.560 RESID 31 (K): HA 4.188 4.188 4.204 -0.016 RESID 31 (K): C 177.744 177.744 176.952 0.792 RESID 31 (K): CA 57.408 57.408 57.393 0.015 RESID 31 (K): CB 33.175 33.175 33.367 -0.192 RESID 31 (K): H 7.172 7.172 7.801 -0.629 RESID 32 (K): N 117.388 117.388 117.247 0.141 RESID 32 (K): HA 4.113 4.113 4.226 -0.113 RESID 32 (K): C 177.747 177.747 176.450 1.297 RESID 32 (K): CA 55.805 55.805 56.130 -0.325 RESID 32 (K): CB 33.898 33.898 34.537 -0.639 RESID 32 (K): H 8.154 8.154 7.741 0.413 RESID 33 (G): N 109.017 109.017 105.926 3.091 RESID 33 (G): C 171.798 171.798 173.408 -1.610 RESID 33 (G): CA 44.651 44.651 44.702 -0.051 RESID 33 (G): H 8.945 8.945 8.203 0.742 RESID 34 (S): N 110.165 110.165 114.212 -4.047 RESID 34 (S): HA 4.136 4.136 5.185 -1.049 RESID 34 (S): C 172.862 172.862 173.552 -0.690 RESID 34 (S): CA 56.673 56.673 57.971 -1.298 RESID 34 (S): CB 64.621 64.621 66.257 -1.636 RESID 34 (S): H 6.756 6.756 7.823 -1.067 RESID 35 (F): N 121.132 121.132 122.098 -0.966 RESID 35 (F): HA 5.114 5.114 4.738 0.376 RESID 35 (F): C 172.888 172.888 176.637 -3.749 RESID 35 (F): CA 59.260 59.260 59.345 -0.085 RESID 35 (F): CB 40.488 40.488 40.041 0.447 RESID 35 (F): H 9.403 9.403 8.931 0.472 RESID 36 (K): N 114.841 114.841 120.846 -6.005 RESID 36 (K): HA 4.384 4.384 4.319 0.065 RESID 36 (K): C 177.118 177.118 176.953 0.165 RESID 36 (K): CA 56.272 56.272 57.221 -0.949 RESID 36 (K): CB 33.097 33.097 33.278 -0.181 RESID 36 (K): H 8.536 8.536 8.126 0.410 RESID 37 (L): N 124.789 124.789 121.955 2.834 RESID 37 (L): HA 4.450 4.450 4.704 -0.254 RESID 37 (L): C 177.535 177.535 177.122 0.413 RESID 37 (L): CA 57.742 57.742 56.286 1.456 RESID 37 (L): CB 44.251 44.251 42.461 1.790 RESID 37 (L): H 8.503 8.503 8.385 0.118 RESID 38 (T): N 108.556 108.556 112.858 -4.302 RESID 38 (T): HA 4.619 4.619 4.460 0.159 RESID 38 (T): C 173.947 173.947 173.144 0.803 RESID 38 (T): CA 58.944 58.944 60.066 -1.122 RESID 38 (T): CB 71.818 71.818 70.196 1.622 RESID 38 (T): H 8.189 8.189 7.546 0.643 RESID 39 (S): N 110.757 110.757 118.739 -7.982 RESID 39 (S): HA 4.057 4.057 4.445 -0.388 RESID 39 (S): C 174.904 174.904 174.787 0.117 RESID 39 (S): CA 60.938 60.938 59.767 1.171 RESID 39 (S): CB 63.218 63.218 63.522 -0.304 RESID 39 (S): H 8.590 8.590 8.603 -0.013 RESID 40 (T): N 129.807 129.807 112.881 16.926 RESID 40 (T): HA 4.453 4.453 3.863 0.590 RESID 40 (T): C 174.928 174.928 173.262 1.666 RESID 40 (T): CA 60.351 60.351 63.187 -2.836 RESID 40 (T): CB 69.910 69.910 67.738 2.172 RESID 40 (T): H 7.570 7.570 8.466 -0.896 RESID 41 (K): N 125.614 125.614 119.491 6.123 RESID 41 (K): HA 4.712 4.712 4.614 0.098 RESID 41 (K): C 174.907 174.907 174.336 0.571 RESID 41 (K): CA 55.738 55.738 54.729 1.009 RESID 41 (K): CB 37.042 37.042 35.718 1.324 RESID 41 (K): H 7.425 7.425 7.792 -0.367 RESID 42 (W): N 124.827 124.827 123.120 1.707 RESID 42 (W): HA 5.102 5.102 5.108 -0.006 RESID 42 (W): C 173.384 173.384 174.636 -1.252 RESID 42 (W): CA 54.402 54.402 52.959 1.443 RESID 42 (W): CB 29.891 29.891 29.782 0.109 RESID 42 (W): H 8.590 8.590 8.697 -0.107 RESID 43 (P): HA 4.447 4.447 4.430 0.017 RESID 43 (P): C 174.990 174.990 176.038 -1.048 RESID 43 (P): CA 62.551 62.551 62.826 -0.275 RESID 43 (P): CB 32.095 32.095 32.270 -0.175 RESID 44 (E): N 120.080 120.080 124.452 -4.372 RESID 44 (E): HA 3.965 3.965 4.221 -0.256 RESID 44 (E): C 175.699 175.699 175.935 -0.236 RESID 44 (E): CA 56.206 56.206 56.608 -0.402 RESID 44 (E): CB 29.582 29.582 30.517 -0.935 RESID 44 (E): H 8.134 8.134 8.375 -0.241 RESID 45 (L): N 125.972 125.972 123.984 1.988 RESID 45 (L): HA 3.963 3.963 4.650 -0.687 RESID 45 (L): C 176.242 176.242 175.322 0.920 RESID 45 (L): CA 51.731 51.731 52.885 -1.154 RESID 45 (L): CB 41.312 41.312 41.866 -0.554 RESID 45 (L): H 8.363 8.363 8.295 0.068 RESID 46 (P): HA 4.174 4.174 4.154 0.020 RESID 46 (P): C 177.702 177.702 176.040 1.662 RESID 46 (P): CA 63.820 63.820 63.584 0.236 RESID 46 (P): CB 31.561 31.561 31.956 -0.395 RESID 47 (V): N 119.474 119.474 117.970 1.504 RESID 47 (V): HA 4.235 4.235 3.909 0.326 RESID 47 (V): C 175.178 175.178 175.234 -0.056 RESID 47 (V): CA 62.016 62.016 62.555 -0.539 RESID 47 (V): CB 32.148 32.148 32.913 -0.765 RESID 47 (V): H 7.836 7.836 7.974 -0.138 RESID 48 (K): N 124.385 124.385 123.707 0.678 RESID 48 (K): HA 4.309 4.309 4.575 -0.266 RESID 48 (K): C 176.534 176.534 175.429 1.105 RESID 48 (K): CA 57.141 57.141 56.254 0.887 RESID 48 (K): CB 33.832 33.832 33.574 0.258 RESID 48 (K): H 8.638 8.638 8.377 0.261 RESID 49 (E): N 118.262 118.262 118.375 -0.113 RESID 49 (E): HA 5.231 5.231 4.572 0.659 RESID 49 (E): C 174.552 174.552 174.391 0.161 RESID 49 (E): CA 55.271 55.271 55.842 -0.571 RESID 49 (E): CB 33.297 33.297 31.678 1.619 RESID 49 (E): H 7.473 7.473 7.753 -0.280 RESID 50 (A): N 124.186 124.186 127.855 -3.669 RESID 50 (A): HA 4.451 4.451 4.616 -0.165 RESID 50 (A): C 177.890 177.890 177.617 0.273 RESID 50 (A): CA 53.133 53.133 51.464 1.669 RESID 50 (A): CB 23.613 23.613 20.277 3.336 RESID 50 (A): H 8.902 8.902 8.766 0.136 RESID 51 (G): N 109.041 109.041 105.181 3.860 RESID 51 (G): C 173.759 173.759 174.870 -1.111 RESID 51 (G): CA 47.657 47.657 46.541 1.116 RESID 51 (G): H 9.113 9.113 8.722 0.391 RESID 52 (G): N 104.272 104.272 105.094 -0.822 RESID 52 (G): C 174.156 174.156 172.918 1.238 RESID 52 (G): CA 45.520 45.520 45.144 0.376 RESID 52 (G): H 8.873 8.873 8.271 0.602 RESID 53 (F): N 120.324 120.324 119.617 0.707 RESID 53 (F): HA 5.157 5.157 5.294 -0.137 RESID 53 (F): C 175.574 175.574 174.220 1.354 RESID 53 (F): CA 56.940 56.940 55.496 1.444 RESID 53 (F): CB 41.379 41.379 43.083 -1.704 RESID 53 (F): H 8.278 8.278 7.580 0.698 RESID 54 (C): N 116.465 116.465 120.288 -3.823 RESID 54 (C): HA 5.660 5.660 4.827 0.833 RESID 54 (C): C 173.092 173.092 173.199 -0.107 RESID 54 (C): CA 54.997 54.997 58.491 -3.494 RESID 54 (C): CB 44.496 44.496 29.700 14.796 RESID 54 (C): H 9.911 9.911 9.034 0.877 RESID 55 (I): N 119.910 119.910 125.493 -5.583 RESID 55 (I): HA 5.311 5.311 4.821 0.490 RESID 55 (I): C 175.366 175.366 175.229 0.137 RESID 55 (I): CA 60.480 60.480 59.974 0.506 RESID 55 (I): CB 40.699 40.699 41.547 -0.848 RESID 55 (I): H 7.971 7.971 8.665 -0.694 RESID 56 (R): N 122.445 122.445 121.335 1.110 RESID 56 (R): HA 4.621 4.621 4.691 -0.070 RESID 56 (R): C 174.948 174.948 174.201 0.747 RESID 56 (R): CA 53.467 53.467 54.299 -0.832 RESID 56 (R): CB 36.410 36.410 34.960 1.450 RESID 56 (R): H 8.927 8.927 8.067 0.860 RESID 57 (M): N 119.875 119.875 120.219 -0.344 RESID 57 (M): HA 4.574 4.574 4.364 0.210 RESID 57 (M): C 175.845 175.845 175.977 -0.132 RESID 57 (M): CA 55.204 55.204 56.637 -1.433 RESID 57 (M): CB 32.162 32.162 33.820 -1.658 RESID 57 (M): H 9.022 9.022 8.731 0.291 RESID 58 (S): N 114.338 114.338 117.670 -3.332 RESID 58 (S): HA 5.138 5.138 4.321 0.817 RESID 58 (S): C 175.866 175.866 175.098 0.768 RESID 58 (S): CA 56.084 56.084 60.064 -3.980 RESID 58 (S): CB 63.977 63.977 63.883 0.094 RESID 58 (S): H 8.559 8.559 8.488 0.071 RESID 59 (G): N 116.880 116.880 108.606 8.274 RESID 59 (G): C 172.257 172.257 173.892 -1.635 RESID 59 (G): CA 43.702 43.702 45.274 -1.572 RESID 59 (G): H 8.919 8.919 8.003 0.916 RESID 60 (Q): N 121.745 121.745 118.982 2.763 RESID 60 (Q): HA 4.391 4.391 4.543 -0.152 RESID 60 (Q): C 177.222 177.222 176.938 0.284 RESID 60 (Q): CA 56.005 56.005 56.082 -0.077 RESID 60 (Q): CB 28.842 28.842 29.456 -0.614 RESID 60 (Q): H 8.575 8.575 8.312 0.263 RESID 61 (A): N 128.305 128.305 124.452 3.853 RESID 61 (A): HA 3.399 3.399 4.017 -0.618 RESID 61 (A): C 178.704 178.704 179.264 -0.560 RESID 61 (A): CA 55.289 55.289 54.995 0.294 RESID 61 (A): CB 15.932 15.932 17.923 -1.991 RESID 61 (A): H 8.576 8.576 7.977 0.599 RESID 62 (K): N 114.337 114.337 118.218 -3.881 RESID 62 (K): HA 4.176 4.176 4.209 -0.033 RESID 62 (K): C 177.327 177.327 177.416 -0.089 RESID 62 (K): CA 58.076 58.076 57.421 0.655 RESID 62 (K): CB 32.295 32.295 32.471 -0.176 RESID 62 (K): H 8.272 8.272 8.114 0.158 RESID 63 (G): N 107.059 107.059 108.705 -1.646 RESID 63 (G): C 173.759 173.759 173.533 0.226 RESID 63 (G): CA 44.785 44.785 44.577 0.208 RESID 63 (G): H 7.813 7.813 8.076 -0.263 RESID 64 (I): N 122.496 122.496 121.466 1.030 RESID 64 (I): HA 4.456 4.456 4.417 0.039 RESID 64 (I): C 176.033 176.033 176.140 -0.107 RESID 64 (I): CA 58.543 58.543 57.768 0.775 RESID 64 (I): CB 37.972 37.972 40.443 -2.471 RESID 64 (I): H 7.256 7.256 7.914 -0.658 RESID 65 (L): N 128.858 128.858 123.012 5.846 RESID 65 (L): HA 4.253 4.253 4.118 0.135 RESID 65 (L): C 178.203 178.203 175.977 2.226 RESID 65 (L): CA 55.538 55.538 56.367 -0.829 RESID 65 (L): CB 42.536 42.536 42.034 0.502 RESID 65 (L): H 8.417 8.417 8.576 -0.159 RESID 66 (E): N 119.109 119.109 124.100 -4.991 RESID 66 (E): HA 4.241 4.241 4.660 -0.419 RESID 66 (E): C 177.436 177.436 176.469 0.967 RESID 66 (E): CA 57.258 57.258 56.251 1.007 RESID 66 (E): CB 29.099 29.099 31.655 -2.556 RESID 66 (E): H 8.590 8.590 8.491 0.099 RESID 67 (G): N 108.490 108.490 111.889 -3.399 RESID 67 (G): C 173.551 173.551 173.352 0.199 RESID 67 (G): CA 46.121 46.121 45.544 0.577 RESID 67 (G): H 9.498 9.498 8.858 0.640 RESID 68 (K): N 117.773 117.773 119.955 -2.182 RESID 68 (K): HA 4.796 4.796 4.597 0.199 RESID 68 (K): C 175.637 175.637 174.506 1.131 RESID 68 (K): CA 54.269 54.269 54.552 -0.283 RESID 68 (K): CB 35.702 35.702 35.156 0.546 RESID 68 (K): H 7.604 7.604 7.510 0.094 RESID 69 (F): N 114.518 114.518 122.883 -8.365 RESID 69 (F): HA 4.472 4.472 4.529 -0.057 RESID 69 (F): C 172.591 172.591 174.305 -1.714 RESID 69 (F): CA 59.078 59.078 55.384 3.694 RESID 69 (F): CB 40.377 40.377 39.819 0.558 RESID 69 (F): H 8.439 8.439 8.613 -0.174 RESID 70 (T): N 115.260 115.260 117.455 -2.195 RESID 70 (T): HA 4.602 4.602 4.799 -0.197 RESID 70 (T): C 172.508 172.508 172.480 0.028 RESID 70 (T): CA 62.484 62.484 61.696 0.788 RESID 70 (T): CB 71.367 71.367 72.137 -0.770 RESID 70 (T): H 8.474 8.474 8.446 0.028 RESID 71 (L): N 128.144 128.144 122.578 5.566 RESID 71 (L): HA 4.508 4.508 4.759 -0.251 RESID 71 (L): CA 53.935 53.935 53.644 0.291 RESID 71 (L): CB 46.855 46.855 45.746 1.109 RESID 71 (L): H 9.284 9.284 8.120 1.164 RESID 72 (K): N 122.603 122.603 122.339 0.264 RESID 72 (K): HA 5.388 5.388 4.988 0.400 RESID 72 (K): C 171.972 171.972 175.096 -3.124 RESID 72 (K): CA 54.402 54.402 54.399 0.003 RESID 72 (K): CB 38.592 38.592 35.053 3.539 RESID 72 (K): H 9.123 9.123 7.974 1.149 RESID 73 (A): N 128.927 128.927 129.567 -0.640 RESID 73 (A): HA 5.851 5.851 5.362 0.489 RESID 73 (A): C 175.324 175.324 175.860 -0.536 RESID 73 (A): CA 49.126 49.126 50.049 -0.923 RESID 73 (A): CB 21.476 21.476 21.584 -0.108 RESID 73 (A): H 9.178 9.178 8.864 0.314 RESID 74 (V): N 123.425 123.425 120.700 2.725 RESID 74 (V): HA 4.139 4.139 4.015 0.124 RESID 74 (V): C 173.425 173.425 174.732 -1.307 RESID 74 (V): CA 60.850 60.850 60.554 0.296 RESID 74 (V): CB 35.768 35.768 35.815 -0.047 RESID 74 (V): H 8.727 8.727 8.779 -0.052 RESID 75 (A): N 130.762 130.762 128.724 2.038 RESID 75 (A): HA 3.658 3.658 3.350 0.308 RESID 75 (A): C 177.327 177.327 178.528 -1.201 RESID 75 (A): CA 53.200 53.200 52.152 1.048 RESID 75 (A): CB 19.606 19.606 18.778 0.828 RESID 75 (A): H 9.164 9.164 7.340 1.824 RESID 76 (L): N 119.175 119.175 122.699 -3.524 RESID 76 (L): HA 3.794 3.794 4.078 -0.284 RESID 76 (L): C 178.036 178.036 177.878 0.158 RESID 76 (L): CA 58.276 58.276 57.059 1.217 RESID 76 (L): CB 41.846 41.846 42.105 -0.259 RESID 76 (L): H 8.269 8.269 8.682 -0.413 RESID 77 (D): N 115.777 115.777 115.794 -0.017 RESID 77 (D): HA 4.796 4.796 4.767 0.029 RESID 77 (D): C 176.012 176.012 176.806 -0.794 RESID 77 (D): CA 51.731 51.731 53.927 -2.196 RESID 77 (D): CB 40.176 40.176 40.232 -0.056 RESID 77 (D): H 7.715 7.715 8.198 -0.483 RESID 78 (R): N 122.846 122.846 119.596 3.250 RESID 78 (R): HA 4.083 4.083 4.095 -0.012 RESID 78 (R): C 177.869 177.869 176.981 0.888 RESID 78 (R): CA 57.408 57.408 58.414 -1.006 RESID 78 (R): CB 29.624 29.624 29.187 0.437 RESID 78 (R): H 8.408 8.408 7.183 1.225 RESID 79 (E): N 118.091 118.091 118.910 -0.819 RESID 79 (E): HA 4.019 4.019 4.034 -0.015 RESID 79 (E): C 177.930 177.930 177.172 0.758 RESID 79 (E): CA 58.324 58.324 58.400 -0.076 RESID 79 (E): CB 29.134 29.134 29.232 -0.098 RESID 79 (E): H 7.888 7.888 8.312 -0.424 RESID 80 (A): N 120.528 120.528 119.129 1.399 RESID 80 (A): HA 4.102 4.102 4.427 -0.325 RESID 80 (A): C 178.142 178.142 176.891 1.251 RESID 80 (A): CA 53.067 53.067 52.902 0.165 RESID 80 (A): CB 19.272 19.272 20.628 -1.356 RESID 80 (A): H 7.175 7.175 8.002 -0.827 RESID 81 (E): N 115.377 115.377 117.766 -2.389 RESID 81 (E): HA 4.762 4.762 4.880 -0.118 RESID 81 (E): C 171.047 171.047 175.048 -4.001 RESID 81 (E): CA 52.198 52.198 52.647 -0.449 RESID 81 (E): CB 30.693 30.693 29.123 1.570 RESID 81 (E): H 7.457 7.457 7.579 -0.122 RESID 82 (P): HA 4.697 4.697 4.194 0.503 RESID 82 (P): C 177.636 177.636 177.004 0.632 RESID 82 (P): CA 62.591 62.591 63.602 -1.011 RESID 82 (P): CB 32.832 32.832 31.961 0.871 RESID 83 (R): N 118.488 118.488 118.048 0.440 RESID 83 (R): HA 4.574 4.574 4.580 -0.006 RESID 83 (R): C 176.870 176.870 175.590 1.280 RESID 83 (R): CA 57.044 57.044 57.479 -0.435 RESID 83 (R): CB 31.176 31.176 30.869 0.307 RESID 83 (R): H 8.554 8.554 8.045 0.509 RESID 84 (V): N 111.376 111.376 118.863 -7.487 RESID 84 (V): HA 5.027 5.027 4.840 0.187 RESID 84 (V): C 174.302 174.302 174.221 0.081 RESID 84 (V): CA 58.543 58.543 60.813 -2.271 RESID 84 (V): CB 34.690 34.690 34.942 -0.252 RESID 84 (V): H 8.304 8.304 8.333 -0.029 RESID 85 (L): N 122.000 122.000 122.300 -0.300 RESID 85 (L): HA 5.328 5.328 5.175 0.153 RESID 85 (L): C 175.491 175.491 174.311 1.180 RESID 85 (L): CA 52.866 52.866 53.074 -0.208 RESID 85 (L): CB 47.122 47.122 46.933 0.189 RESID 85 (L): H 8.095 8.095 8.661 -0.566 RESID 86 (R): N 119.409 119.409 121.381 -1.972 RESID 86 (R): HA 5.470 5.470 5.363 0.107 RESID 86 (R): C 174.928 174.928 173.465 1.463 RESID 86 (R): CA 54.202 54.202 54.883 -0.681 RESID 86 (R): CB 35.635 35.635 34.385 1.250 RESID 86 (R): H 8.851 8.851 8.182 0.669 RESID 87 (L): N 122.550 122.550 124.203 -1.653 RESID 87 (L): HA 5.074 5.074 5.026 0.048 RESID 87 (L): C 174.406 174.406 174.301 0.105 RESID 87 (L): CA 55.004 55.004 53.939 1.065 RESID 87 (L): CB 48.124 48.124 46.377 1.747 RESID 87 (L): H 8.798 8.798 8.103 0.695 RESID 88 (N): N 125.347 125.347 123.974 1.373 RESID 88 (N): HA 5.423 5.423 5.502 -0.079 RESID 88 (N): C 176.576 176.576 176.832 -0.256 RESID 88 (N): CA 50.863 50.863 51.326 -0.463 RESID 88 (N): CB 40.577 40.577 40.196 0.381 RESID 88 (N): H 7.376 7.376 8.150 -0.774 RESID 89 (E): N 114.953 114.953 119.755 -4.802 RESID 89 (E): HA 3.396 3.396 4.242 -0.846 RESID 89 (E): C 176.684 176.684 176.922 -0.238 RESID 89 (E): CA 58.540 58.540 59.142 -0.602 RESID 89 (E): CB 27.870 27.870 28.807 -0.937 RESID 89 (E): H 7.586 7.586 8.331 -0.745 RESID 90 (S): N 117.110 117.110 112.429 4.681 RESID 90 (S): HA 4.442 4.442 4.408 0.034 RESID 90 (S): C 174.051 174.051 175.281 -1.230 RESID 90 (S): CA 58.895 58.895 57.978 0.916 RESID 90 (S): CB 63.886 63.886 63.562 0.324 RESID 90 (S): H 7.385 7.385 7.955 -0.570 RESID 91 (L): N 116.559 116.559 118.385 -1.826 RESID 91 (L): HA 3.697 3.697 4.009 -0.312 RESID 91 (L): C 175.825 175.825 175.834 -0.009 RESID 91 (L): CA 56.042 56.042 56.066 -0.024 RESID 91 (L): CB 37.705 37.705 39.017 -1.312 RESID 91 (L): H 8.704 8.704 7.966 0.738 RESID 92 (T): N 115.529 115.529 115.582 -0.053 RESID 92 (T): HA 4.254 4.254 4.386 -0.132 RESID 92 (T): C 173.425 173.425 173.062 0.363 RESID 92 (T): CA 62.617 62.617 62.807 -0.190 RESID 92 (T): CB 69.096 69.096 69.593 -0.497 RESID 92 (T): H 7.704 7.704 8.231 -0.527 RESID 93 (A): N 130.459 130.459 131.405 -0.946 RESID 93 (A): HA 5.687 5.687 5.438 0.249 RESID 93 (A): C 177.201 177.201 175.560 1.641 RESID 93 (A): CA 50.262 50.262 49.582 0.680 RESID 93 (A): CB 21.810 21.810 22.021 -0.211 RESID 93 (A): H 9.002 9.002 8.406 0.596 RESID 94 (V): N 117.872 117.872 120.492 -2.620 RESID 94 (V): HA 4.904 4.904 4.775 0.129 RESID 94 (V): C 173.613 173.613 173.829 -0.216 RESID 94 (V): CA 59.679 59.679 61.150 -1.471 RESID 94 (V): CB 36.036 36.036 36.432 -0.396 RESID 94 (V): H 8.833 8.833 8.254 0.579 RESID 95 (V): N 121.842 121.842 128.010 -6.168 RESID 95 (V): HA 5.253 5.253 4.926 0.327 RESID 95 (V): C 174.552 174.552 173.706 0.846 RESID 95 (V): CA 57.942 57.942 58.391 -0.449 RESID 95 (V): CB 34.900 34.900 34.173 0.727 RESID 95 (V): H 9.286 9.286 8.826 0.460 RESID 96 (C): N 126.839 126.839 123.704 3.135 RESID 96 (C): HA 5.423 5.423 5.015 0.408 RESID 96 (C): C 174.135 174.135 175.474 -1.339 RESID 96 (C): CA 54.269 54.269 57.918 -3.649 RESID 96 (C): CB 46.455 46.455 30.941 15.514 RESID 96 (C): H 9.452 9.452 9.002 0.450 RESID 97 (G): N 109.718 109.718 108.511 1.207 RESID 97 (G): C 172.639 172.639 173.172 -0.533 RESID 97 (G): CA 46.388 46.388 45.189 1.199 RESID 97 (G): H 8.355 8.355 8.769 -0.414 RESID 98 (K): N 114.844 114.844 119.413 -4.569 RESID 98 (K): HA 4.744 4.744 4.643 0.101 RESID 98 (K): C 174.051 174.051 174.257 -0.206 RESID 98 (K): CA 54.336 54.336 55.558 -1.222 RESID 98 (K): CB 35.528 35.528 35.849 -0.321 RESID 98 (K): H 7.632 7.632 7.705 -0.073 RESID 99 (M): N 124.801 124.801 127.506 -2.705 RESID 99 (M): HA 5.017 5.017 4.701 0.316 RESID 99 (M): C 176.337 176.337 174.703 1.634 RESID 99 (M): CA 54.803 54.803 55.278 -0.475 RESID 99 (M): CB 34.646 34.646 33.939 0.707 RESID 99 (M): H 8.759 8.759 8.830 -0.071 RESID 100 (K): N 126.252 126.252 125.753 0.499 RESID 100 (K): HA 4.376 4.376 4.413 -0.037 RESID 100 (K): C 177.222 177.222 177.582 -0.360 RESID 100 (K): CA 56.455 56.455 57.139 -0.684 RESID 100 (K): CB 32.429 32.429 33.121 -0.692 RESID 100 (K): H 8.602 8.602 8.119 0.483 RESID 101 (G): N 108.944 108.944 106.700 2.244 RESID 101 (G): C 173.613 173.613 174.077 -0.464 RESID 101 (G): CA 44.585 44.585 44.482 0.103 RESID 101 (G): H 8.385 8.385 7.750 0.635 RESID 102 (K): N 118.594 118.594 120.335 -1.741 RESID 102 (K): HA 4.414 4.414 4.119 0.295 RESID 102 (K): C 176.867 176.867 176.051 0.816 RESID 102 (K): CA 55.872 55.872 57.723 -1.851 RESID 102 (K): CB 33.023 33.023 31.668 1.355 RESID 102 (K): H 8.436 8.436 8.300 0.136 RESID 103 (G): N 110.581 110.581 108.908 1.673 RESID 103 (G): C 171.631 171.631 172.636 -1.005 RESID 103 (G): CA 45.920 45.920 44.473 1.447 RESID 103 (G): H 8.443 8.443 8.077 0.366 RESID 104 (S): N 113.710 113.710 116.811 -3.101 RESID 104 (S): HA 4.697 4.697 4.745 -0.048 RESID 104 (S): C 174.680 174.680 174.257 0.423 RESID 104 (S): CA 57.331 57.331 56.965 0.367 RESID 104 (S): CB 66.178 66.178 66.014 0.163 RESID 104 (S): H 8.535 8.535 8.104 0.431 RESID 105 (C): N 118.835 118.835 122.231 -3.396 RESID 105 (C): HA 4.612 4.612 4.260 0.352 RESID 105 (C): C 176.502 176.502 175.481 1.021 RESID 105 (C): CA 57.136 57.136 60.827 -3.691 RESID 105 (C): CB 40.412 40.412 27.194 13.218 RESID 105 (C): H 10.009 10.009 8.576 1.433 RESID 106 (T): N 107.957 107.957 110.736 -2.779 RESID 106 (T): HA 4.574 4.574 3.997 0.577 RESID 106 (T): C 175.178 175.178 173.890 1.288 RESID 106 (T): CA 61.014 61.014 64.195 -3.181 RESID 106 (T): CB 68.495 68.495 68.030 0.465 RESID 106 (T): H 8.030 8.030 8.636 -0.606 RESID 107 (D): N 120.763 120.763 121.704 -0.941 RESID 107 (D): HA 4.320 4.320 4.747 -0.427 RESID 107 (D): C 177.264 177.264 176.704 0.560 RESID 107 (D): CA 55.004 55.004 55.088 -0.084 RESID 107 (D): CB 40.844 40.844 43.712 -2.868 RESID 107 (D): H 7.531 7.531 7.735 -0.204 RESID 108 (G): N 108.602 108.602 109.361 -0.759 RESID 108 (G): C 174.698 174.698 173.172 1.526 RESID 108 (G): CA 45.653 45.653 45.188 0.465 RESID 108 (G): H 8.591 8.591 7.632 0.959 RESID 109 (E): N 120.191 120.191 120.642 -0.451 RESID 109 (E): HA 4.452 4.452 4.144 0.308 RESID 109 (E): C 176.472 176.472 176.490 -0.018 RESID 109 (E): CA 55.678 55.678 57.311 -1.633 RESID 109 (E): CB 30.884 30.884 30.265 0.619 RESID 109 (E): H 8.292 8.292 8.245 0.047 RESID 110 (E): N 116.857 116.857 120.615 -3.758 RESID 110 (E): HA 4.216 4.216 4.234 -0.018 RESID 110 (E): C 176.381 176.381 174.807 1.574 RESID 110 (E): CA 57.136 57.136 56.945 0.191 RESID 110 (E): CB 31.273 31.273 30.793 0.481 RESID 110 (E): H 9.028 9.028 8.758 0.270 RESID 111 (I): N 109.164 109.164 113.833 -4.669 RESID 111 (I): HA 4.835 4.835 4.968 -0.133 RESID 111 (I): C 176.868 176.868 174.325 2.543 RESID 111 (I): CA 59.142 59.142 59.232 -0.090 RESID 111 (I): CB 43.115 43.115 41.768 1.347 RESID 111 (I): H 7.022 7.022 7.266 -0.244 RESID 112 (F): N 118.509 118.509 123.185 -4.676 RESID 112 (F): HA 5.112 5.112 4.879 0.233 RESID 112 (F): C 174.171 174.171 173.528 0.643 RESID 112 (F): CA 57.791 57.791 55.396 2.395 RESID 112 (F): CB 42.859 42.859 39.185 3.674 RESID 112 (F): H 8.605 8.605 8.114 0.491 RESID 113 (R): N 119.908 119.908 122.656 -2.748 RESID 113 (R): HA 4.772 4.772 4.540 0.232 RESID 113 (R): C 176.930 176.930 174.797 2.133 RESID 113 (R): CA 55.404 55.404 55.092 0.312 RESID 113 (R): CB 33.431 33.431 32.290 1.141 RESID 113 (R): H 9.352 9.352 7.676 1.676 RESID 114 (G): N 109.477 109.477 113.990 -4.513 RESID 114 (G): C 173.738 173.738 172.733 1.005 RESID 114 (G): CA 44.451 44.451 45.465 -1.014 RESID 114 (G): H 8.467 8.467 8.604 -0.137 RESID 115 (N): N 119.193 119.193 120.280 -1.087 RESID 115 (N): HA 4.734 4.734 4.964 -0.230 RESID 115 (N): C 173.530 173.530 173.168 0.362 RESID 115 (N): CA 52.733 52.733 52.774 -0.041 RESID 115 (N): CB 39.642 39.642 41.450 -1.808 RESID 115 (N): H 8.523 8.523 8.479 0.044 RESID 116 (D): N 120.602 120.602 121.247 -0.645 RESID 116 (D): HA 5.083 5.083 5.270 -0.187 RESID 116 (D): C 174.030 174.030 174.499 -0.469 RESID 116 (D): CA 54.269 54.269 52.433 1.836 RESID 116 (D): CB 43.983 43.983 43.639 0.344 RESID 116 (D): H 8.098 8.098 8.399 -0.301 RESID 117 (A): N 123.146 123.146 121.043 2.103 RESID 117 (A): HA 4.716 4.716 4.618 0.098 RESID 117 (A): C 175.345 175.345 176.101 -0.756 RESID 117 (A): CA 50.462 50.462 50.339 0.123 RESID 117 (A): CB 23.145 23.145 21.430 1.716 RESID 117 (A): H 8.979 8.979 8.398 0.581 RESID 118 (E): N 115.917 115.917 116.249 -0.332 RESID 118 (E): HA 3.895 3.895 3.954 -0.059 RESID 118 (E): C 177.181 177.181 174.801 2.380 RESID 118 (E): CA 56.358 56.358 57.109 -0.751 RESID 118 (E): CB 26.752 26.752 27.731 -0.979 RESID 118 (E): H 8.829 8.829 8.801 0.028 RESID 119 (C): N 119.476 119.476 116.905 2.571 RESID 119 (C): HA 5.470 5.470 5.368 0.102 RESID 119 (C): C 174.738 174.738 174.574 0.164 RESID 119 (C): CA 56.164 56.164 57.121 -0.957 RESID 119 (C): CB 44.458 44.458 31.174 13.284 RESID 119 (C): H 8.671 8.671 8.186 0.485 RESID 120 (R): N 123.444 123.444 121.760 1.684 RESID 120 (R): HA 4.925 4.925 5.008 -0.083 RESID 120 (R): C 172.028 172.028 173.161 -1.133 RESID 120 (R): CA 53.668 53.668 53.096 0.572 RESID 120 (R): CB 31.561 31.561 30.751 0.810 RESID 120 (R): H 9.238 9.238 9.175 0.063 RESID 121 (P): HA 4.546 4.546 4.709 -0.163 RESID 121 (P): C 176.138 176.138 175.432 0.706 RESID 121 (P): CA 64.020 64.020 63.131 0.889 RESID 121 (P): CB 32.162 32.162 31.965 0.197 RESID 122 (F): N 124.392 124.392 125.345 -0.953 RESID 122 (F): HA 4.706 4.706 4.780 -0.074 RESID 122 (F): C 175.032 175.032 174.287 0.745 RESID 122 (F): CA 57.408 57.408 56.341 1.067 RESID 122 (F): CB 40.377 40.377 42.732 -2.355 RESID 122 (F): H 8.335 8.335 8.862 -0.527 RESID 123 (T): N 118.912 118.912 113.287 5.625 RESID 123 (T): HA 4.140 4.140 4.607 -0.467 RESID 123 (T): C 173.071 173.071 174.226 -1.155 RESID 123 (T): CA 60.948 60.948 59.718 1.230 RESID 123 (T): CB 69.430 69.430 69.792 -0.362 RESID 123 (T): H 8.146 8.146 7.905 0.241 N HA C CA CB H RESID 8 (S): 1.827 0.126 0.240 0.864 1.080 0.733 RESID 9 (A): -1.792 -0.047 -0.500 0.487 -1.005 0.239 RESID 10 (N): 2.906 -0.042 -0.040 -0.521 2.257 0.023 RESID 11 (L): 3.895 0.672 0.854 1.556 1.146 0.671 RESID 12 (R): 0.014 -0.021 0.968 2.577 0.942 -0.136 RESID 13 (A): 1.625 -0.084 1.706 0.030 -0.521 -0.067 RESID 14 (A): 0.927 -0.346 -0.629 0.796 -0.634 0.616 RESID 15 (H): 0.769 -0.429 -0.694 -0.078 1.705 -0.381 RESID 16 (A): 0.565 -0.469 1.911 1.679 -0.949 0.072 RESID 17 (A): -2.061 0.125 1.013 -0.381 1.606 -0.004 RESID 18 (L): 1.986 -0.264 -0.601 1.381 0.851 -0.062 RESID 19 (L): -2.337 -0.299 1.103 -0.582 0.392 0.510 RESID 20 (E): 1.957 -0.000 1.355 0.337 -0.195 -0.800 RESID 21 (N): 1.315 -0.172 -0.032 0.083 1.728 0.038 RESID 22 (A): 1.331 -0.228 -0.473 0.204 -0.351 0.405 RESID 23 (R): 2.836 0.044 1.473 0.635 -0.173 -0.178 RESID 24 (F): 0.804 -0.107 -0.432 -0.351 -1.187 -0.033 RESID 25 (M): 1.919 -0.239 0.891 -0.987 -1.714 -0.677 RESID 26 (E): 0.918 0.017 0.141 0.710 0.340 -0.071 RESID 27 (Q): 1.710 -0.036 0.122 0.110 -0.863 -0.202 RESID 28 (F): 3.018 -0.150 0.314 0.688 0.250 0.282 RESID 29 (Y): 2.360 -0.247 2.053 -0.572 0.290 0.646 RESID 30 (A): 1.342 -0.039 -3.651 0.728 -0.427 0.382 RESID 31 (K): -0.560 -0.016 0.792 0.015 -0.192 -0.629 RESID 32 (K): 0.141 -0.113 1.297 -0.325 -0.639 0.413 RESID 33 (G): 3.091 ----- -1.610 -0.051 ----- 0.742 RESID 34 (S): -4.047 -1.049 -0.690 -1.298 -1.636 -1.067 RESID 35 (F): -0.966 0.376 -3.749 -0.085 0.447 0.472 RESID 36 (K): -6.005 0.065 0.165 -0.949 -0.181 0.410 RESID 37 (L): 2.834 -0.254 0.413 1.456 1.790 0.118 RESID 38 (T): -4.302 0.159 0.803 -1.122 1.622 0.643 RESID 39 (S): -7.982 -0.388 0.117 1.171 -0.304 -0.013 RESID 40 (T): 16.926 0.590 1.666 -2.836 2.172 -0.896 RESID 41 (K): 6.123 0.098 0.571 1.009 1.324 -0.367 RESID 42 (W): 1.707 -0.006 -1.252 1.443 0.109 -0.107 RESID 43 (P): ----- 0.017 -1.048 -0.275 -0.175 ----- RESID 44 (E): -4.372 -0.256 -0.236 -0.402 -0.935 -0.241 RESID 45 (L): 1.988 -0.687 0.920 -1.154 -0.554 0.068 RESID 46 (P): ----- 0.020 1.662 0.236 -0.395 ----- RESID 47 (V): 1.504 0.326 -0.056 -0.539 -0.765 -0.138 RESID 48 (K): 0.678 -0.266 1.105 0.887 0.258 0.261 RESID 49 (E): -0.113 0.659 0.161 -0.571 1.619 -0.280 RESID 50 (A): -3.669 -0.165 0.273 1.669 3.336 0.136 RESID 51 (G): 3.860 ----- -1.111 1.116 ----- 0.391 RESID 52 (G): -0.822 ----- 1.238 0.376 ----- 0.602 RESID 53 (F): 0.707 -0.137 1.354 1.444 -1.704 0.698 RESID 54 (C): -3.823 0.833 -0.107 -3.494 14.796 0.877 RESID 55 (I): -5.583 0.490 0.137 0.506 -0.848 -0.694 RESID 56 (R): 1.110 -0.070 0.747 -0.832 1.450 0.860 RESID 57 (M): -0.344 0.210 -0.132 -1.433 -1.658 0.291 RESID 58 (S): -3.332 0.817 0.768 -3.980 0.094 0.071 RESID 59 (G): 8.274 ----- -1.635 -1.572 ----- 0.916 RESID 60 (Q): 2.763 -0.152 0.284 -0.077 -0.614 0.263 RESID 61 (A): 3.853 -0.618 -0.560 0.294 -1.991 0.599 RESID 62 (K): -3.881 -0.033 -0.089 0.655 -0.176 0.158 RESID 63 (G): -1.646 ----- 0.226 0.208 ----- -0.263 RESID 64 (I): 1.030 0.039 -0.107 0.775 -2.471 -0.658 RESID 65 (L): 5.846 0.135 2.226 -0.829 0.502 -0.159 RESID 66 (E): -4.991 -0.419 0.967 1.007 -2.556 0.099 RESID 67 (G): -3.399 ----- 0.199 0.577 ----- 0.640 RESID 68 (K): -2.182 0.199 1.131 -0.283 0.546 0.094 RESID 69 (F): -8.365 -0.057 -1.714 3.694 0.558 -0.174 RESID 70 (T): -2.195 -0.197 0.028 0.788 -0.770 0.028 RESID 71 (L): 5.566 -0.251 ----- 0.291 1.109 1.164 RESID 72 (K): 0.264 0.400 -3.124 0.003 3.539 1.149 RESID 73 (A): -0.640 0.489 -0.536 -0.923 -0.108 0.314 RESID 74 (V): 2.725 0.124 -1.307 0.296 -0.047 -0.052 RESID 75 (A): 2.038 0.308 -1.201 1.048 0.828 1.824 RESID 76 (L): -3.524 -0.284 0.158 1.217 -0.259 -0.413 RESID 77 (D): -0.017 0.029 -0.794 -2.196 -0.056 -0.483 RESID 78 (R): 3.250 -0.012 0.888 -1.006 0.437 1.225 RESID 79 (E): -0.819 -0.015 0.758 -0.076 -0.098 -0.424 RESID 80 (A): 1.399 -0.325 1.251 0.165 -1.356 -0.827 RESID 81 (E): -2.389 -0.118 -4.001 -0.449 1.570 -0.122 RESID 82 (P): ----- 0.503 0.632 -1.011 0.871 ----- RESID 83 (R): 0.440 -0.006 1.280 -0.435 0.307 0.509 RESID 84 (V): -7.487 0.187 0.081 -2.271 -0.252 -0.029 RESID 85 (L): -0.300 0.153 1.180 -0.208 0.189 -0.566 RESID 86 (R): -1.972 0.107 1.463 -0.681 1.250 0.669 RESID 87 (L): -1.653 0.048 0.105 1.065 1.747 0.695 RESID 88 (N): 1.373 -0.079 -0.256 -0.463 0.381 -0.774 RESID 89 (E): -4.802 -0.846 -0.238 -0.602 -0.937 -0.745 RESID 90 (S): 4.681 0.034 -1.230 0.916 0.324 -0.570 RESID 91 (L): -1.826 -0.312 -0.009 -0.024 -1.312 0.738 RESID 92 (T): -0.053 -0.132 0.363 -0.190 -0.497 -0.527 RESID 93 (A): -0.946 0.249 1.641 0.680 -0.211 0.596 RESID 94 (V): -2.620 0.129 -0.216 -1.471 -0.396 0.579 RESID 95 (V): -6.168 0.327 0.846 -0.449 0.727 0.460 RESID 96 (C): 3.135 0.408 -1.339 -3.649 15.514 0.450 RESID 97 (G): 1.207 ----- -0.533 1.199 ----- -0.414 RESID 98 (K): -4.569 0.101 -0.206 -1.222 -0.321 -0.073 RESID 99 (M): -2.705 0.316 1.634 -0.475 0.707 -0.071 RESID 100 (K): 0.499 -0.037 -0.360 -0.684 -0.692 0.483 RESID 101 (G): 2.244 ----- -0.464 0.103 ----- 0.635 RESID 102 (K): -1.741 0.295 0.816 -1.851 1.355 0.136 RESID 103 (G): 1.673 ----- -1.005 1.447 ----- 0.366 RESID 104 (S): -3.101 -0.048 0.423 0.367 0.163 0.431 RESID 105 (C): -3.396 0.352 1.021 -3.691 13.218 1.433 RESID 106 (T): -2.779 0.577 1.288 -3.181 0.465 -0.606 RESID 107 (D): -0.941 -0.427 0.560 -0.084 -2.868 -0.204 RESID 108 (G): -0.759 ----- 1.526 0.465 ----- 0.959 RESID 109 (E): -0.451 0.308 -0.018 -1.633 0.619 0.047 RESID 110 (E): -3.758 -0.018 1.574 0.191 0.481 0.270 RESID 111 (I): -4.669 -0.133 2.543 -0.090 1.347 -0.244 RESID 112 (F): -4.676 0.233 0.643 2.395 3.674 0.491 RESID 113 (R): -2.748 0.232 2.133 0.312 1.141 1.676 RESID 114 (G): -4.513 ----- 1.005 -1.014 ----- -0.137 RESID 115 (N): -1.087 -0.230 0.362 -0.041 -1.808 0.044 RESID 116 (D): -0.645 -0.187 -0.469 1.836 0.344 -0.301 RESID 117 (A): 2.103 0.098 -0.756 0.123 1.716 0.581 RESID 118 (E): -0.332 -0.059 2.380 -0.751 -0.979 0.028 RESID 119 (C): 2.571 0.102 0.164 -0.957 13.284 0.485 RESID 120 (R): 1.684 -0.083 -1.133 0.572 0.810 0.063 RESID 121 (P): ----- -0.163 0.706 0.889 0.197 ----- RESID 122 (F): -0.953 -0.074 0.745 1.067 -2.355 -0.527 RESID 123 (T): 5.625 -0.467 -1.155 1.230 -0.362 0.241 DATA CS_STAT_INFO N RMS: 3.511 ppm Count: 113 Average Difference: 0.154 +/- 3.523 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 128 Average Difference: -0.006 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.214 ppm Count: 116 Average Difference: -0.209 +/- 1.201 ppm DATA CS_STAT_INFO CA RMS: 1.259 ppm Count: 117 Average Difference: 0.059 +/- 1.263 ppm DATA CS_STAT_INFO CB RMS: 3.020 ppm Count: 106 Average Difference: -0.652 +/- 2.963 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 113 Average Difference: -0.151 +/- 0.547 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 7 (R): N 122.494 122.494 124.759 -2.265 RESID 7 (R): HA 4.350 4.350 4.307 0.043 RESID 7 (R): C 177.037 177.037 175.934 1.103 RESID 7 (R): CA 56.724 56.724 56.375 0.349 RESID 7 (R): CB 30.881 30.881 31.001 -0.120 RESID 7 (R): H 8.649 8.649 8.591 0.058 RESID 8 (S): N 117.535 117.535 115.288 2.247 RESID 8 (S): HA 4.384 4.384 4.177 0.207 RESID 8 (S): C 174.613 174.613 174.134 0.479 RESID 8 (S): CA 59.412 59.412 58.848 0.564 RESID 8 (S): CB 63.686 63.686 62.247 1.439 RESID 8 (S): H 8.522 8.522 8.271 0.251 RESID 9 (A): N 126.336 126.336 125.791 0.545 RESID 9 (A): HA 4.465 4.465 4.475 -0.010 RESID 9 (A): C 178.349 178.349 178.992 -0.643 RESID 9 (A): CA 53.067 53.067 52.809 0.258 RESID 9 (A): CB 18.914 18.914 20.093 -1.179 RESID 9 (A): H 8.415 8.415 8.159 0.256 RESID 10 (N): N 121.438 121.438 118.672 2.766 RESID 10 (N): HA 4.686 4.686 4.784 -0.098 RESID 10 (N): C 175.571 175.571 175.782 -0.211 RESID 10 (N): CA 53.247 53.247 53.477 -0.230 RESID 10 (N): CB 39.125 39.125 36.748 2.377 RESID 10 (N): H 9.263 9.263 9.350 -0.087 RESID 11 (L): N 125.021 125.021 120.277 4.744 RESID 11 (L): HA 3.621 3.621 2.931 0.690 RESID 11 (L): C 178.567 178.567 177.655 0.912 RESID 11 (L): CA 58.886 58.886 57.405 1.481 RESID 11 (L): CB 42.260 42.260 41.038 1.222 RESID 11 (L): H 8.560 8.560 7.964 0.596 RESID 12 (R): N 117.977 117.977 118.206 -0.229 RESID 12 (R): HA 4.134 4.134 4.185 -0.051 RESID 12 (R): C 179.350 179.350 178.392 0.958 RESID 12 (R): CA 60.347 60.347 57.790 2.557 RESID 12 (R): CB 29.691 29.691 28.753 0.938 RESID 12 (R): H 8.114 8.114 8.157 -0.043 RESID 13 (A): N 123.280 123.280 121.674 1.606 RESID 13 (A): HA 4.213 4.213 4.284 -0.071 RESID 13 (A): C 180.957 180.957 179.306 1.651 RESID 13 (A): CA 54.402 54.402 54.409 -0.007 RESID 13 (A): CB 17.869 17.869 18.330 -0.461 RESID 13 (A): H 7.871 7.871 7.938 -0.067 RESID 14 (A): N 122.111 122.111 121.145 0.966 RESID 14 (A): HA 3.705 3.705 3.931 -0.226 RESID 14 (A): C 178.578 178.578 178.741 -0.163 RESID 14 (A): CA 55.404 55.404 54.340 1.064 RESID 14 (A): CB 17.260 17.260 18.021 -0.761 RESID 14 (A): H 7.930 7.930 7.302 0.628 RESID 15 (H): N 118.502 118.502 117.748 0.754 RESID 15 (H): HA 3.776 3.776 4.201 -0.425 RESID 15 (H): C 176.304 176.304 176.907 -0.603 RESID 15 (H): CA 60.031 60.031 59.950 0.080 RESID 15 (H): CB 31.370 31.370 29.610 1.760 RESID 15 (H): H 8.422 8.422 8.757 -0.335 RESID 16 (A): N 120.116 120.116 119.541 0.575 RESID 16 (A): HA 3.854 3.854 4.319 -0.465 RESID 16 (A): C 180.644 180.644 178.697 1.947 RESID 16 (A): CA 55.471 55.471 53.767 1.704 RESID 16 (A): CB 17.802 17.802 18.805 -1.003 RESID 16 (A): H 7.980 7.980 7.751 0.229 RESID 17 (A): N 121.281 121.281 123.314 -2.033 RESID 17 (A): HA 4.176 4.176 4.050 0.126 RESID 17 (A): C 180.122 180.122 179.071 1.051 RESID 17 (A): CA 54.469 54.469 54.839 -0.370 RESID 17 (A): CB 20.140 20.140 18.551 1.589 RESID 17 (A): H 7.465 7.465 7.471 -0.006 RESID 18 (L): N 120.262 120.262 118.258 2.004 RESID 18 (L): HA 3.807 3.807 4.043 -0.236 RESID 18 (L): C 178.766 178.766 179.350 -0.584 RESID 18 (L): CA 58.744 58.744 57.327 1.417 RESID 18 (L): CB 40.711 40.711 39.837 0.874 RESID 18 (L): H 8.468 8.468 8.498 -0.030 RESID 19 (L): N 119.078 119.078 121.317 -2.239 RESID 19 (L): HA 3.862 3.862 4.159 -0.297 RESID 19 (L): C 179.517 179.517 178.361 1.156 RESID 19 (L): CA 58.009 58.009 58.547 -0.538 RESID 19 (L): CB 41.445 41.445 41.071 0.374 RESID 19 (L): H 8.029 8.029 7.566 0.463 RESID 20 (E): N 121.499 121.499 119.573 1.926 RESID 20 (E): HA 4.027 4.027 4.007 0.020 RESID 20 (E): C 180.289 180.289 179.230 1.059 RESID 20 (E): CA 59.879 59.879 59.542 0.337 RESID 20 (E): CB 29.290 29.290 29.416 -0.126 RESID 20 (E): H 7.895 7.895 8.615 -0.720 RESID 21 (N): N 119.066 119.066 117.723 1.343 RESID 21 (N): HA 4.538 4.538 4.700 -0.162 RESID 21 (N): C 177.368 177.368 177.368 0.000 RESID 21 (N): CA 55.872 55.872 55.784 0.088 RESID 21 (N): CB 40.444 40.444 38.694 1.750 RESID 21 (N): H 8.373 8.373 8.347 0.026 RESID 22 (A): N 125.274 125.274 123.905 1.369 RESID 22 (A): HA 3.773 3.773 3.983 -0.210 RESID 22 (A): C 179.402 179.402 179.857 -0.455 RESID 22 (A): CA 55.471 55.471 55.259 0.212 RESID 22 (A): CB 18.220 18.220 18.553 -0.333 RESID 22 (A): H 8.886 8.886 8.375 0.511 RESID 23 (R): N 119.945 119.945 116.824 3.121 RESID 23 (R): HA 4.197 4.197 4.195 0.002 RESID 23 (R): C 179.726 179.726 178.427 1.299 RESID 23 (R): CA 59.812 59.812 58.872 0.940 RESID 23 (R): CB 29.691 29.691 29.789 -0.098 RESID 23 (R): H 8.168 8.168 8.277 -0.109 RESID 24 (F): N 121.222 121.222 120.476 0.746 RESID 24 (F): HA 4.367 4.367 4.364 0.003 RESID 24 (F): C 177.410 177.410 177.884 -0.474 RESID 24 (F): CA 61.348 61.348 61.676 -0.328 RESID 24 (F): CB 37.906 37.906 39.073 -1.167 RESID 24 (F): H 7.658 7.658 7.685 -0.027 RESID 25 (M): N 120.355 120.355 118.944 1.411 RESID 25 (M): HA 4.300 4.300 4.511 -0.211 RESID 25 (M): C 179.371 179.371 178.448 0.923 RESID 25 (M): CA 55.939 55.939 56.947 -1.008 RESID 25 (M): CB 29.424 29.424 31.152 -1.728 RESID 25 (M): H 8.358 8.358 9.038 -0.680 RESID 26 (E): N 120.164 120.164 119.338 0.826 RESID 26 (E): HA 4.338 4.338 4.262 0.076 RESID 26 (E): C 179.934 179.934 179.855 0.079 RESID 26 (E): CA 60.053 60.053 59.568 0.485 RESID 26 (E): CB 29.484 29.484 29.520 -0.037 RESID 26 (E): H 8.441 8.441 8.573 -0.132 RESID 27 (Q): N 121.309 121.309 118.821 2.488 RESID 27 (Q): HA 4.132 4.132 4.229 -0.097 RESID 27 (Q): C 178.307 178.307 178.186 0.121 RESID 27 (Q): CA 58.610 58.610 57.925 0.685 RESID 27 (Q): CB 28.088 28.088 28.672 -0.584 RESID 27 (Q): H 8.001 8.001 8.238 -0.237 RESID 28 (F): N 124.569 124.569 122.067 2.502 RESID 28 (F): HA 3.814 3.814 3.989 -0.175 RESID 28 (F): C 177.717 177.717 177.593 0.124 RESID 28 (F): CA 62.192 62.192 61.600 0.592 RESID 28 (F): CB 39.343 39.343 38.980 0.363 RESID 28 (F): H 8.760 8.760 8.334 0.426 RESID 29 (Y): N 121.726 121.726 119.403 2.323 RESID 29 (Y): HA 3.795 3.795 4.131 -0.336 RESID 29 (Y): C 179.079 179.079 176.831 2.248 RESID 29 (Y): CA 60.948 60.948 61.055 -0.107 RESID 29 (Y): CB 38.707 38.707 38.635 0.072 RESID 29 (Y): H 8.956 8.956 8.312 0.644 RESID 30 (A): N 121.142 121.142 120.243 0.899 RESID 30 (A): HA 4.048 4.048 4.111 -0.063 RESID 30 (A): C 174.781 174.781 178.473 -3.692 RESID 30 (A): CA 54.870 54.870 54.210 0.660 RESID 30 (A): CB 17.869 17.869 18.284 -0.415 RESID 30 (A): H 8.063 8.063 7.720 0.343 RESID 31 (K): N 114.745 114.745 115.473 -0.728 RESID 31 (K): HA 4.188 4.188 4.208 -0.020 RESID 31 (K): C 177.744 177.744 177.118 0.626 RESID 31 (K): CA 57.408 57.408 57.459 -0.051 RESID 31 (K): CB 33.175 33.175 33.374 -0.199 RESID 31 (K): H 7.172 7.172 8.033 -0.861 RESID 32 (K): N 117.388 117.388 117.277 0.111 RESID 32 (K): HA 4.113 4.113 4.236 -0.123 RESID 32 (K): C 177.747 177.747 176.573 1.174 RESID 32 (K): CA 55.805 55.805 56.203 -0.398 RESID 32 (K): CB 33.898 33.898 34.525 -0.627 RESID 32 (K): H 8.154 8.154 7.686 0.468 RESID 33 (G): N 109.017 109.017 105.824 3.193 RESID 33 (G): C 171.798 171.798 173.296 -1.498 RESID 33 (G): CA 44.651 44.651 44.672 -0.021 RESID 33 (G): H 8.945 8.945 8.269 0.676 RESID 34 (S): N 110.165 110.165 114.108 -3.943 RESID 34 (S): HA 4.136 4.136 5.189 -1.053 RESID 34 (S): C 172.862 172.862 173.572 -0.710 RESID 34 (S): CA 56.673 56.673 57.735 -1.062 RESID 34 (S): CB 64.621 64.621 65.876 -1.255 RESID 34 (S): H 6.756 6.756 7.798 -1.042 RESID 35 (F): N 121.132 121.132 121.722 -0.590 RESID 35 (F): HA 5.114 5.114 4.802 0.312 RESID 35 (F): C 172.888 172.888 175.335 -2.447 RESID 35 (F): CA 59.260 59.260 58.995 0.265 RESID 35 (F): CB 40.488 40.488 40.194 0.294 RESID 35 (F): H 9.403 9.403 8.930 0.473 RESID 36 (K): N 114.841 114.841 121.623 -6.782 RESID 36 (K): HA 4.384 4.384 4.347 0.037 RESID 36 (K): C 177.118 177.118 177.211 -0.093 RESID 36 (K): CA 56.272 56.272 56.900 -0.628 RESID 36 (K): CB 33.097 33.097 33.296 -0.199 RESID 36 (K): H 8.536 8.536 8.064 0.472 RESID 37 (L): N 124.789 124.789 122.884 1.905 RESID 37 (L): HA 4.450 4.450 4.625 -0.175 RESID 37 (L): C 177.535 177.535 177.551 -0.016 RESID 37 (L): CA 57.742 57.742 56.589 1.153 RESID 37 (L): CB 44.251 44.251 41.877 2.374 RESID 37 (L): H 8.503 8.503 8.466 0.037 RESID 38 (T): N 108.556 108.556 113.084 -4.528 RESID 38 (T): HA 4.619 4.619 4.456 0.163 RESID 38 (T): C 173.947 173.947 173.132 0.815 RESID 38 (T): CA 58.944 58.944 60.264 -1.320 RESID 38 (T): CB 71.818 71.818 70.261 1.557 RESID 38 (T): H 8.189 8.189 7.600 0.589 RESID 39 (S): N 110.757 110.757 119.273 -8.516 RESID 39 (S): HA 4.057 4.057 4.333 -0.276 RESID 39 (S): C 174.904 174.904 174.976 -0.072 RESID 39 (S): CA 60.938 60.938 59.417 1.521 RESID 39 (S): CB 63.218 63.218 62.779 0.439 RESID 39 (S): H 8.590 8.590 8.421 0.169 RESID 40 (T): N 129.807 129.807 111.056 18.751 RESID 40 (T): HA 4.453 4.453 3.823 0.630 RESID 40 (T): C 174.928 174.928 173.135 1.793 RESID 40 (T): CA 60.351 60.351 62.412 -2.061 RESID 40 (T): CB 69.910 69.910 68.147 1.763 RESID 40 (T): H 7.570 7.570 8.415 -0.845 RESID 41 (K): N 125.614 125.614 120.069 5.545 RESID 41 (K): HA 4.712 4.712 4.631 0.081 RESID 41 (K): C 174.907 174.907 174.394 0.513 RESID 41 (K): CA 55.738 55.738 54.583 1.155 RESID 41 (K): CB 37.042 37.042 35.997 1.045 RESID 41 (K): H 7.425 7.425 7.789 -0.364 RESID 42 (W): N 124.827 124.827 123.179 1.648 RESID 42 (W): HA 5.102 5.102 5.119 -0.017 RESID 42 (W): C 173.384 173.384 174.696 -1.312 RESID 42 (W): CA 54.402 54.402 52.904 1.498 RESID 42 (W): CB 29.891 29.891 29.708 0.183 RESID 42 (W): H 8.590 8.590 8.693 -0.103 RESID 43 (P): HA 4.447 4.447 4.467 -0.020 RESID 43 (P): C 174.990 174.990 176.181 -1.191 RESID 43 (P): CA 62.551 62.551 62.719 -0.168 RESID 43 (P): CB 32.095 32.095 32.367 -0.272 RESID 44 (E): N 120.080 120.080 122.550 -2.470 RESID 44 (E): HA 3.965 3.965 4.139 -0.174 RESID 44 (E): C 175.699 175.699 176.477 -0.778 RESID 44 (E): CA 56.206 56.206 56.529 -0.323 RESID 44 (E): CB 29.582 29.582 30.650 -1.068 RESID 44 (E): H 8.134 8.134 8.465 -0.331 RESID 45 (L): N 125.972 125.972 123.482 2.490 RESID 45 (L): HA 3.963 3.963 4.684 -0.721 RESID 45 (L): C 176.242 176.242 175.222 1.020 RESID 45 (L): CA 51.731 51.731 52.455 -0.724 RESID 45 (L): CB 41.312 41.312 41.580 -0.268 RESID 45 (L): H 8.363 8.363 8.146 0.217 RESID 46 (P): HA 4.174 4.174 4.164 0.010 RESID 46 (P): C 177.702 177.702 176.015 1.687 RESID 46 (P): CA 63.820 63.820 63.655 0.165 RESID 46 (P): CB 31.561 31.561 31.950 -0.389 RESID 47 (V): N 119.474 119.474 117.937 1.537 RESID 47 (V): HA 4.235 4.235 3.899 0.336 RESID 47 (V): C 175.178 175.178 175.380 -0.202 RESID 47 (V): CA 62.016 62.016 62.573 -0.557 RESID 47 (V): CB 32.148 32.148 32.835 -0.687 RESID 47 (V): H 7.836 7.836 7.999 -0.163 RESID 48 (K): N 124.385 124.385 123.805 0.580 RESID 48 (K): HA 4.309 4.309 4.565 -0.256 RESID 48 (K): C 176.534 176.534 175.443 1.091 RESID 48 (K): CA 57.141 57.141 56.247 0.894 RESID 48 (K): CB 33.832 33.832 33.518 0.314 RESID 48 (K): H 8.638 8.638 8.355 0.283 RESID 49 (E): N 118.262 118.262 118.311 -0.049 RESID 49 (E): HA 5.231 5.231 4.566 0.665 RESID 49 (E): C 174.552 174.552 174.385 0.167 RESID 49 (E): CA 55.271 55.271 55.807 -0.536 RESID 49 (E): CB 33.297 33.297 31.664 1.633 RESID 49 (E): H 7.473 7.473 7.732 -0.259 RESID 50 (A): N 124.186 124.186 128.072 -3.886 RESID 50 (A): HA 4.451 4.451 4.585 -0.134 RESID 50 (A): C 177.890 177.890 177.577 0.313 RESID 50 (A): CA 53.133 53.133 51.400 1.733 RESID 50 (A): CB 23.613 23.613 20.293 3.321 RESID 50 (A): H 8.902 8.902 8.917 -0.015 RESID 51 (G): N 109.041 109.041 106.272 2.769 RESID 51 (G): C 173.759 173.759 175.105 -1.346 RESID 51 (G): CA 47.657 47.657 46.049 1.608 RESID 51 (G): H 9.113 9.113 8.839 0.274 RESID 52 (G): N 104.272 104.272 105.315 -1.043 RESID 52 (G): C 174.156 174.156 173.016 1.140 RESID 52 (G): CA 45.520 45.520 45.100 0.420 RESID 52 (G): H 8.873 8.873 8.324 0.549 RESID 53 (F): N 120.324 120.324 119.717 0.607 RESID 53 (F): HA 5.157 5.157 5.349 -0.192 RESID 53 (F): C 175.574 175.574 174.199 1.375 RESID 53 (F): CA 56.940 56.940 55.495 1.445 RESID 53 (F): CB 41.379 41.379 43.137 -1.758 RESID 53 (F): H 8.278 8.278 7.600 0.678 RESID 54 (C): N 116.465 116.465 120.758 -4.293 RESID 54 (C): HA 5.660 5.660 4.988 0.672 RESID 54 (C): C 173.092 173.092 173.482 -0.390 RESID 54 (C): CA 54.997 54.997 57.990 -2.993 RESID 54 (C): CB 44.496 44.496 29.457 15.039 RESID 54 (C): H 9.911 9.911 8.913 0.998 RESID 55 (I): N 119.910 119.910 125.800 -5.890 RESID 55 (I): HA 5.311 5.311 5.261 0.050 RESID 55 (I): C 175.366 175.366 175.450 -0.084 RESID 55 (I): CA 60.480 60.480 59.819 0.661 RESID 55 (I): CB 40.699 40.699 41.304 -0.605 RESID 55 (I): H 7.971 7.971 8.592 -0.621 RESID 56 (R): N 122.445 122.445 120.832 1.613 RESID 56 (R): HA 4.621 4.621 4.715 -0.094 RESID 56 (R): C 174.948 174.948 174.301 0.647 RESID 56 (R): CA 53.467 53.467 53.970 -0.503 RESID 56 (R): CB 36.410 36.410 35.132 1.278 RESID 56 (R): H 8.927 8.927 8.355 0.572 RESID 57 (M): N 119.875 119.875 120.374 -0.499 RESID 57 (M): HA 4.574 4.574 4.352 0.222 RESID 57 (M): C 175.845 175.845 176.027 -0.182 RESID 57 (M): CA 55.204 55.204 56.340 -1.136 RESID 57 (M): CB 32.162 32.162 33.872 -1.710 RESID 57 (M): H 9.022 9.022 8.718 0.304 RESID 58 (S): N 114.338 114.338 117.525 -3.187 RESID 58 (S): HA 5.138 5.138 4.328 0.810 RESID 58 (S): C 175.866 175.866 174.991 0.875 RESID 58 (S): CA 56.084 56.084 60.025 -3.941 RESID 58 (S): CB 63.977 63.977 64.028 -0.051 RESID 58 (S): H 8.559 8.559 8.485 0.074 RESID 59 (G): N 116.880 116.880 108.146 8.734 RESID 59 (G): C 172.257 172.257 173.847 -1.590 RESID 59 (G): CA 43.702 43.702 45.182 -1.480 RESID 59 (G): H 8.919 8.919 8.339 0.580 RESID 60 (Q): N 121.745 121.745 119.099 2.646 RESID 60 (Q): HA 4.391 4.391 4.463 -0.072 RESID 60 (Q): C 177.222 177.222 177.224 -0.002 RESID 60 (Q): CA 56.005 56.005 56.169 -0.164 RESID 60 (Q): CB 28.842 28.842 29.231 -0.389 RESID 60 (Q): H 8.575 8.575 8.432 0.143 RESID 61 (A): N 128.305 128.305 126.052 2.253 RESID 61 (A): HA 3.399 3.399 4.030 -0.631 RESID 61 (A): C 178.704 178.704 179.486 -0.782 RESID 61 (A): CA 55.289 55.289 54.745 0.544 RESID 61 (A): CB 15.932 15.932 17.864 -1.933 RESID 61 (A): H 8.576 8.576 8.242 0.334 RESID 62 (K): N 114.337 114.337 118.309 -3.972 RESID 62 (K): HA 4.176 4.176 4.260 -0.084 RESID 62 (K): C 177.327 177.327 177.183 0.144 RESID 62 (K): CA 58.076 58.076 57.698 0.378 RESID 62 (K): CB 32.295 32.295 32.563 -0.268 RESID 62 (K): H 8.272 8.272 8.109 0.163 RESID 63 (G): N 107.059 107.059 107.521 -0.462 RESID 63 (G): C 173.759 173.759 172.959 0.800 RESID 63 (G): CA 44.785 44.785 44.282 0.503 RESID 63 (G): H 7.813 7.813 8.206 -0.393 RESID 64 (I): N 122.496 122.496 121.542 0.954 RESID 64 (I): HA 4.456 4.456 4.444 0.012 RESID 64 (I): C 176.033 176.033 176.063 -0.030 RESID 64 (I): CA 58.543 58.543 57.536 1.007 RESID 64 (I): CB 37.972 37.972 40.423 -2.451 RESID 64 (I): H 7.256 7.256 7.238 0.018 RESID 65 (L): N 128.858 128.858 121.834 7.024 RESID 65 (L): HA 4.253 4.253 4.132 0.121 RESID 65 (L): C 178.203 178.203 176.052 2.151 RESID 65 (L): CA 55.538 55.538 56.202 -0.664 RESID 65 (L): CB 42.536 42.536 42.175 0.361 RESID 65 (L): H 8.417 8.417 8.460 -0.043 RESID 66 (E): N 119.109 119.109 122.756 -3.647 RESID 66 (E): HA 4.241 4.241 4.507 -0.266 RESID 66 (E): C 177.436 177.436 176.267 1.169 RESID 66 (E): CA 57.258 57.258 56.142 1.116 RESID 66 (E): CB 29.099 29.099 31.649 -2.550 RESID 66 (E): H 8.590 8.590 8.489 0.101 RESID 67 (G): N 108.490 108.490 110.726 -2.236 RESID 67 (G): C 173.551 173.551 172.982 0.569 RESID 67 (G): CA 46.121 46.121 45.513 0.608 RESID 67 (G): H 9.498 9.498 8.499 0.999 RESID 68 (K): N 117.773 117.773 119.409 -1.636 RESID 68 (K): HA 4.796 4.796 4.666 0.130 RESID 68 (K): C 175.637 175.637 174.508 1.129 RESID 68 (K): CA 54.269 54.269 54.525 -0.256 RESID 68 (K): CB 35.702 35.702 35.206 0.496 RESID 68 (K): H 7.604 7.604 7.548 0.056 RESID 69 (F): N 114.518 114.518 122.675 -8.157 RESID 69 (F): HA 4.472 4.472 4.581 -0.109 RESID 69 (F): C 172.591 172.591 174.408 -1.817 RESID 69 (F): CA 59.078 59.078 55.679 3.399 RESID 69 (F): CB 40.377 40.377 39.948 0.429 RESID 69 (F): H 8.439 8.439 8.577 -0.138 RESID 70 (T): N 115.260 115.260 117.759 -2.499 RESID 70 (T): HA 4.602 4.602 4.775 -0.173 RESID 70 (T): C 172.508 172.508 172.585 -0.077 RESID 70 (T): CA 62.484 62.484 61.312 1.172 RESID 70 (T): CB 71.367 71.367 71.862 -0.495 RESID 70 (T): H 8.474 8.474 8.360 0.114 RESID 71 (L): N 128.144 128.144 122.565 5.579 RESID 71 (L): HA 4.508 4.508 4.643 -0.135 RESID 71 (L): CA 53.935 53.935 53.310 0.625 RESID 71 (L): CB 46.855 46.855 45.861 0.994 RESID 71 (L): H 9.284 9.284 8.062 1.222 RESID 72 (K): N 122.603 122.603 120.995 1.608 RESID 72 (K): HA 5.388 5.388 4.999 0.389 RESID 72 (K): C 171.972 171.972 174.382 -2.410 RESID 72 (K): CA 54.402 54.402 53.866 0.536 RESID 72 (K): CB 38.592 38.592 36.003 2.589 RESID 72 (K): H 9.123 9.123 7.785 1.338 RESID 73 (A): N 128.927 128.927 127.801 1.126 RESID 73 (A): HA 5.851 5.851 5.459 0.392 RESID 73 (A): C 175.324 175.324 175.468 -0.144 RESID 73 (A): CA 49.126 49.126 49.773 -0.647 RESID 73 (A): CB 21.476 21.476 22.534 -1.058 RESID 73 (A): H 9.178 9.178 8.940 0.238 RESID 74 (V): N 123.425 123.425 120.916 2.509 RESID 74 (V): HA 4.139 4.139 4.042 0.097 RESID 74 (V): C 173.425 173.425 174.660 -1.235 RESID 74 (V): CA 60.850 60.850 60.508 0.342 RESID 74 (V): CB 35.768 35.768 35.956 -0.188 RESID 74 (V): H 8.727 8.727 8.809 -0.082 RESID 75 (A): N 130.762 130.762 128.976 1.786 RESID 75 (A): HA 3.658 3.658 3.410 0.248 RESID 75 (A): C 177.327 177.327 178.676 -1.349 RESID 75 (A): CA 53.200 53.200 52.052 1.148 RESID 75 (A): CB 19.606 19.606 18.430 1.176 RESID 75 (A): H 9.164 9.164 7.482 1.682 RESID 76 (L): N 119.175 119.175 124.517 -5.342 RESID 76 (L): HA 3.794 3.794 3.983 -0.189 RESID 76 (L): C 178.036 178.036 178.004 0.032 RESID 76 (L): CA 58.276 58.276 57.410 0.866 RESID 76 (L): CB 41.846 41.846 42.033 -0.187 RESID 76 (L): H 8.269 8.269 8.618 -0.349 RESID 77 (D): N 115.777 115.777 114.845 0.932 RESID 77 (D): HA 4.796 4.796 4.785 0.011 RESID 77 (D): C 176.012 176.012 176.905 -0.893 RESID 77 (D): CA 51.731 51.731 53.879 -2.148 RESID 77 (D): CB 40.176 40.176 39.816 0.360 RESID 77 (D): H 7.715 7.715 8.118 -0.403 RESID 78 (R): N 122.846 122.846 119.183 3.663 RESID 78 (R): HA 4.083 4.083 4.088 -0.005 RESID 78 (R): C 177.869 177.869 176.875 0.994 RESID 78 (R): CA 57.408 57.408 58.537 -1.129 RESID 78 (R): CB 29.624 29.624 29.260 0.364 RESID 78 (R): H 8.408 8.408 7.613 0.795 RESID 79 (E): N 118.091 118.091 118.976 -0.885 RESID 79 (E): HA 4.019 4.019 4.048 -0.029 RESID 79 (E): C 177.930 177.930 177.101 0.829 RESID 79 (E): CA 58.324 58.324 58.352 -0.028 RESID 79 (E): CB 29.134 29.134 29.257 -0.123 RESID 79 (E): H 7.888 7.888 8.257 -0.369 RESID 80 (A): N 120.528 120.528 119.093 1.435 RESID 80 (A): HA 4.102 4.102 4.430 -0.328 RESID 80 (A): C 178.142 178.142 176.071 2.071 RESID 80 (A): CA 53.067 53.067 52.739 0.328 RESID 80 (A): CB 19.272 19.272 20.696 -1.424 RESID 80 (A): H 7.175 7.175 8.141 -0.966 RESID 81 (E): N 115.377 115.377 117.736 -2.359 RESID 81 (E): HA 4.762 4.762 4.745 0.017 RESID 81 (E): C 171.047 171.047 174.751 -3.704 RESID 81 (E): CA 52.198 52.198 52.530 -0.332 RESID 81 (E): CB 30.693 30.693 29.517 1.176 RESID 81 (E): H 7.457 7.457 7.441 0.016 RESID 82 (P): HA 4.697 4.697 4.219 0.478 RESID 82 (P): C 177.636 177.636 176.519 1.117 RESID 82 (P): CA 62.591 62.591 63.839 -1.248 RESID 82 (P): CB 32.832 32.832 31.932 0.900 RESID 83 (R): N 118.488 118.488 118.118 0.370 RESID 83 (R): HA 4.574 4.574 4.333 0.241 RESID 83 (R): C 176.870 176.870 175.861 1.009 RESID 83 (R): CA 57.044 57.044 57.045 -0.002 RESID 83 (R): CB 31.176 31.176 30.747 0.429 RESID 83 (R): H 8.554 8.554 7.760 0.794 RESID 84 (V): N 111.376 111.376 119.648 -8.272 RESID 84 (V): HA 5.027 5.027 4.966 0.061 RESID 84 (V): C 174.302 174.302 174.701 -0.399 RESID 84 (V): CA 58.543 58.543 59.407 -0.865 RESID 84 (V): CB 34.690 34.690 34.364 0.326 RESID 84 (V): H 8.304 8.304 8.351 -0.047 RESID 85 (L): N 122.000 122.000 121.777 0.223 RESID 85 (L): HA 5.328 5.328 5.195 0.133 RESID 85 (L): C 175.491 175.491 174.258 1.233 RESID 85 (L): CA 52.866 52.866 53.527 -0.661 RESID 85 (L): CB 47.122 47.122 46.854 0.268 RESID 85 (L): H 8.095 8.095 8.671 -0.576 RESID 86 (R): N 119.409 119.409 121.412 -2.003 RESID 86 (R): HA 5.470 5.470 5.330 0.140 RESID 86 (R): C 174.928 174.928 173.353 1.575 RESID 86 (R): CA 54.202 54.202 54.837 -0.635 RESID 86 (R): CB 35.635 35.635 34.272 1.363 RESID 86 (R): H 8.851 8.851 8.198 0.653 RESID 87 (L): N 122.550 122.550 123.887 -1.337 RESID 87 (L): HA 5.074 5.074 5.020 0.054 RESID 87 (L): C 174.406 174.406 174.316 0.090 RESID 87 (L): CA 55.004 55.004 53.943 1.062 RESID 87 (L): CB 48.124 48.124 46.239 1.885 RESID 87 (L): H 8.798 8.798 8.078 0.720 RESID 88 (N): N 125.347 125.347 123.369 1.978 RESID 88 (N): HA 5.423 5.423 5.606 -0.183 RESID 88 (N): C 176.576 176.576 176.511 0.065 RESID 88 (N): CA 50.863 50.863 51.681 -0.818 RESID 88 (N): CB 40.577 40.577 40.956 -0.379 RESID 88 (N): H 7.376 7.376 8.102 -0.726 RESID 89 (E): N 114.953 114.953 118.889 -3.936 RESID 89 (E): HA 3.396 3.396 4.250 -0.854 RESID 89 (E): C 176.684 176.684 176.905 -0.221 RESID 89 (E): CA 58.540 58.540 59.057 -0.517 RESID 89 (E): CB 27.870 27.870 28.813 -0.943 RESID 89 (E): H 7.586 7.586 8.453 -0.867 RESID 90 (S): N 117.110 117.110 113.768 3.342 RESID 90 (S): HA 4.442 4.442 4.352 0.090 RESID 90 (S): C 174.051 174.051 175.197 -1.146 RESID 90 (S): CA 58.895 58.895 58.007 0.888 RESID 90 (S): CB 63.886 63.886 63.370 0.516 RESID 90 (S): H 7.385 7.385 8.055 -0.670 RESID 91 (L): N 116.559 116.559 118.731 -2.172 RESID 91 (L): HA 3.697 3.697 4.005 -0.308 RESID 91 (L): C 175.825 175.825 175.419 0.406 RESID 91 (L): CA 56.042 56.042 55.904 0.138 RESID 91 (L): CB 37.705 37.705 39.300 -1.595 RESID 91 (L): H 8.704 8.704 7.625 1.079 RESID 92 (T): N 115.529 115.529 114.418 1.111 RESID 92 (T): HA 4.254 4.254 4.394 -0.140 RESID 92 (T): C 173.425 173.425 173.233 0.192 RESID 92 (T): CA 62.617 62.617 63.174 -0.557 RESID 92 (T): CB 69.096 69.096 69.421 -0.325 RESID 92 (T): H 7.704 7.704 7.607 0.097 RESID 93 (A): N 130.459 130.459 131.064 -0.605 RESID 93 (A): HA 5.687 5.687 5.384 0.303 RESID 93 (A): C 177.201 177.201 175.374 1.827 RESID 93 (A): CA 50.262 50.262 49.565 0.697 RESID 93 (A): CB 21.810 21.810 22.158 -0.348 RESID 93 (A): H 9.002 9.002 8.468 0.534 RESID 94 (V): N 117.872 117.872 120.664 -2.792 RESID 94 (V): HA 4.904 4.904 4.859 0.045 RESID 94 (V): C 173.613 173.613 173.724 -0.111 RESID 94 (V): CA 59.679 59.679 60.442 -0.763 RESID 94 (V): CB 36.036 36.036 36.356 -0.320 RESID 94 (V): H 8.833 8.833 8.190 0.643 RESID 95 (V): N 121.842 121.842 128.503 -6.661 RESID 95 (V): HA 5.253 5.253 4.791 0.462 RESID 95 (V): C 174.552 174.552 173.828 0.724 RESID 95 (V): CA 57.942 57.942 59.254 -1.312 RESID 95 (V): CB 34.900 34.900 34.613 0.287 RESID 95 (V): H 9.286 9.286 8.742 0.544 RESID 96 (C): N 126.839 126.839 124.399 2.440 RESID 96 (C): HA 5.423 5.423 5.069 0.354 RESID 96 (C): C 174.135 174.135 175.641 -1.506 RESID 96 (C): CA 54.269 54.269 57.898 -3.628 RESID 96 (C): CB 46.455 46.455 30.789 15.666 RESID 96 (C): H 9.452 9.452 8.931 0.521 RESID 97 (G): N 109.718 109.718 108.658 1.060 RESID 97 (G): C 172.639 172.639 173.281 -0.642 RESID 97 (G): CA 46.388 46.388 45.545 0.843 RESID 97 (G): H 8.355 8.355 8.408 -0.053 RESID 98 (K): N 114.844 114.844 120.323 -5.479 RESID 98 (K): HA 4.744 4.744 4.556 0.188 RESID 98 (K): C 174.051 174.051 174.454 -0.403 RESID 98 (K): CA 54.336 54.336 55.430 -1.094 RESID 98 (K): CB 35.528 35.528 35.748 -0.220 RESID 98 (K): H 7.632 7.632 7.837 -0.205 RESID 99 (M): N 124.801 124.801 127.406 -2.605 RESID 99 (M): HA 5.017 5.017 4.714 0.303 RESID 99 (M): C 176.337 176.337 174.850 1.487 RESID 99 (M): CA 54.803 54.803 54.966 -0.163 RESID 99 (M): CB 34.646 34.646 33.988 0.658 RESID 99 (M): H 8.759 8.759 8.738 0.021 RESID 100 (K): N 126.252 126.252 125.433 0.819 RESID 100 (K): HA 4.376 4.376 4.327 0.049 RESID 100 (K): C 177.222 177.222 177.136 0.086 RESID 100 (K): CA 56.455 56.455 57.598 -1.143 RESID 100 (K): CB 32.429 32.429 33.132 -0.703 RESID 100 (K): H 8.602 8.602 8.259 0.343 RESID 101 (G): N 108.944 108.944 106.651 2.293 RESID 101 (G): C 173.613 173.613 174.278 -0.665 RESID 101 (G): CA 44.585 44.585 44.588 -0.003 RESID 101 (G): H 8.385 8.385 7.610 0.775 RESID 102 (K): N 118.594 118.594 119.374 -0.780 RESID 102 (K): HA 4.414 4.414 4.066 0.348 RESID 102 (K): C 176.867 176.867 176.026 0.841 RESID 102 (K): CA 55.872 55.872 57.607 -1.735 RESID 102 (K): CB 33.023 33.023 31.401 1.622 RESID 102 (K): H 8.436 8.436 8.388 0.048 RESID 103 (G): N 110.581 110.581 108.926 1.655 RESID 103 (G): C 171.631 171.631 172.385 -0.754 RESID 103 (G): CA 45.920 45.920 44.320 1.600 RESID 103 (G): H 8.443 8.443 8.163 0.280 RESID 104 (S): N 113.710 113.710 115.146 -1.436 RESID 104 (S): HA 4.697 4.697 4.809 -0.112 RESID 104 (S): C 174.680 174.680 173.910 0.770 RESID 104 (S): CA 57.331 57.331 56.310 1.021 RESID 104 (S): CB 66.178 66.178 65.867 0.311 RESID 104 (S): H 8.535 8.535 7.813 0.722 RESID 105 (C): N 118.835 118.835 121.691 -2.856 RESID 105 (C): HA 4.612 4.612 4.380 0.232 RESID 105 (C): C 176.502 176.502 175.744 0.758 RESID 105 (C): CA 57.136 57.136 61.055 -3.919 RESID 105 (C): CB 40.412 40.412 27.222 13.190 RESID 105 (C): H 10.009 10.009 8.979 1.030 RESID 106 (T): N 107.957 107.957 114.176 -6.219 RESID 106 (T): HA 4.574 4.574 3.917 0.657 RESID 106 (T): C 175.178 175.178 173.748 1.430 RESID 106 (T): CA 61.014 61.014 64.179 -3.165 RESID 106 (T): CB 68.495 68.495 68.099 0.396 RESID 106 (T): H 8.030 8.030 8.829 -0.799 RESID 107 (D): N 120.763 120.763 117.772 2.991 RESID 107 (D): HA 4.320 4.320 4.657 -0.337 RESID 107 (D): C 177.264 177.264 175.553 1.711 RESID 107 (D): CA 55.004 55.004 54.398 0.606 RESID 107 (D): CB 40.844 40.844 43.241 -2.397 RESID 107 (D): H 7.531 7.531 7.588 -0.057 RESID 108 (G): N 108.602 108.602 109.852 -1.250 RESID 108 (G): C 174.698 174.698 173.281 1.417 RESID 108 (G): CA 45.653 45.653 44.939 0.714 RESID 108 (G): H 8.591 8.591 8.026 0.565 RESID 109 (E): N 120.191 120.191 118.343 1.848 RESID 109 (E): HA 4.452 4.452 4.262 0.190 RESID 109 (E): C 176.472 176.472 175.078 1.394 RESID 109 (E): CA 55.678 55.678 55.949 -0.271 RESID 109 (E): CB 30.884 30.884 30.113 0.771 RESID 109 (E): H 8.292 8.292 7.936 0.356 RESID 110 (E): N 116.857 116.857 121.437 -4.580 RESID 110 (E): HA 4.216 4.216 4.253 -0.037 RESID 110 (E): C 176.381 176.381 174.341 2.040 RESID 110 (E): CA 57.136 57.136 56.550 0.586 RESID 110 (E): CB 31.273 31.273 31.679 -0.406 RESID 110 (E): H 9.028 9.028 8.637 0.391 RESID 111 (I): N 109.164 109.164 111.017 -1.853 RESID 111 (I): HA 4.835 4.835 4.793 0.042 RESID 111 (I): C 176.868 176.868 174.546 2.322 RESID 111 (I): CA 59.142 59.142 59.209 -0.067 RESID 111 (I): CB 43.115 43.115 41.304 1.811 RESID 111 (I): H 7.022 7.022 7.369 -0.347 RESID 112 (F): N 118.509 118.509 123.092 -4.583 RESID 112 (F): HA 5.112 5.112 4.855 0.257 RESID 112 (F): C 174.171 174.171 173.625 0.546 RESID 112 (F): CA 57.791 57.791 56.280 1.511 RESID 112 (F): CB 42.859 42.859 39.567 3.292 RESID 112 (F): H 8.605 8.605 8.065 0.540 RESID 113 (R): N 119.908 119.908 122.569 -2.661 RESID 113 (R): HA 4.772 4.772 4.459 0.313 RESID 113 (R): C 176.930 176.930 174.455 2.475 RESID 113 (R): CA 55.404 55.404 54.911 0.493 RESID 113 (R): CB 33.431 33.431 33.264 0.167 RESID 113 (R): H 9.352 9.352 7.451 1.901 RESID 114 (G): N 109.477 109.477 111.798 -2.321 RESID 114 (G): C 173.738 173.738 172.707 1.031 RESID 114 (G): CA 44.451 44.451 44.760 -0.309 RESID 114 (G): H 8.467 8.467 8.525 -0.058 RESID 115 (N): N 119.193 119.193 122.003 -2.810 RESID 115 (N): HA 4.734 4.734 4.934 -0.200 RESID 115 (N): C 173.530 173.530 173.020 0.510 RESID 115 (N): CA 52.733 52.733 52.794 -0.061 RESID 115 (N): CB 39.642 39.642 42.101 -2.459 RESID 115 (N): H 8.523 8.523 8.509 0.014 RESID 116 (D): N 120.602 120.602 120.714 -0.112 RESID 116 (D): HA 5.083 5.083 5.239 -0.156 RESID 116 (D): C 174.030 174.030 174.525 -0.495 RESID 116 (D): CA 54.269 54.269 52.759 1.510 RESID 116 (D): CB 43.983 43.983 43.888 0.095 RESID 116 (D): H 8.098 8.098 8.373 -0.275 RESID 117 (A): N 123.146 123.146 122.337 0.809 RESID 117 (A): HA 4.716 4.716 4.586 0.130 RESID 117 (A): C 175.345 175.345 176.448 -1.103 RESID 117 (A): CA 50.462 50.462 50.349 0.113 RESID 117 (A): CB 23.145 23.145 21.146 1.999 RESID 117 (A): H 8.979 8.979 8.486 0.493 RESID 118 (E): N 115.917 115.917 115.845 0.072 RESID 118 (E): HA 3.895 3.895 3.997 -0.102 RESID 118 (E): C 177.181 177.181 174.785 2.396 RESID 118 (E): CA 56.358 56.358 57.416 -1.058 RESID 118 (E): CB 26.752 26.752 27.285 -0.532 RESID 118 (E): H 8.829 8.829 8.763 0.066 RESID 119 (C): N 119.476 119.476 116.611 2.865 RESID 119 (C): HA 5.470 5.470 5.422 0.048 RESID 119 (C): C 174.738 174.738 174.624 0.114 RESID 119 (C): CA 56.164 56.164 57.174 -1.010 RESID 119 (C): CB 44.458 44.458 31.419 13.039 RESID 119 (C): H 8.671 8.671 8.155 0.516 RESID 120 (R): N 123.444 123.444 121.900 1.544 RESID 120 (R): HA 4.925 4.925 5.018 -0.092 RESID 120 (R): C 172.028 172.028 173.192 -1.164 RESID 120 (R): CA 53.668 53.668 53.083 0.585 RESID 120 (R): CB 31.561 31.561 30.702 0.859 RESID 120 (R): H 9.238 9.238 9.216 0.022 RESID 121 (P): HA 4.546 4.546 4.706 -0.160 RESID 121 (P): C 176.138 176.138 175.482 0.656 RESID 121 (P): CA 64.020 64.020 63.160 0.860 RESID 121 (P): CB 32.162 32.162 31.976 0.186 RESID 122 (F): N 124.392 124.392 125.666 -1.274 RESID 122 (F): HA 4.706 4.706 4.783 -0.077 RESID 122 (F): C 175.032 175.032 174.260 0.772 RESID 122 (F): CA 57.408 57.408 56.154 1.254 RESID 122 (F): CB 40.377 40.377 42.786 -2.409 RESID 122 (F): H 8.335 8.335 8.892 -0.557 RESID 123 (T): N 118.912 118.912 114.294 4.618 RESID 123 (T): HA 4.140 4.140 4.568 -0.428 RESID 123 (T): C 173.071 173.071 173.832 -0.761 RESID 123 (T): CA 60.948 60.948 60.117 0.831 RESID 123 (T): CB 69.430 69.430 69.634 -0.204 RESID 123 (T): H 8.146 8.146 7.913 0.233 N HA C CA CB H RESID 8 (S): 2.247 0.207 0.479 0.564 1.439 0.251 RESID 9 (A): 0.545 -0.010 -0.643 0.258 -1.179 0.256 RESID 10 (N): 2.766 -0.098 -0.211 -0.230 2.377 -0.087 RESID 11 (L): 4.744 0.690 0.912 1.481 1.222 0.596 RESID 12 (R): -0.229 -0.051 0.958 2.557 0.938 -0.043 RESID 13 (A): 1.606 -0.071 1.651 -0.007 -0.461 -0.067 RESID 14 (A): 0.966 -0.226 -0.163 1.064 -0.761 0.628 RESID 15 (H): 0.754 -0.425 -0.603 0.080 1.760 -0.335 RESID 16 (A): 0.575 -0.465 1.947 1.704 -1.003 0.229 RESID 17 (A): -2.033 0.126 1.051 -0.370 1.589 -0.006 RESID 18 (L): 2.004 -0.236 -0.584 1.417 0.874 -0.030 RESID 19 (L): -2.239 -0.297 1.156 -0.538 0.374 0.463 RESID 20 (E): 1.926 0.020 1.059 0.337 -0.126 -0.720 RESID 21 (N): 1.343 -0.162 0.000 0.088 1.750 0.026 RESID 22 (A): 1.369 -0.210 -0.455 0.212 -0.333 0.511 RESID 23 (R): 3.121 0.002 1.299 0.940 -0.098 -0.109 RESID 24 (F): 0.746 0.003 -0.474 -0.328 -1.167 -0.027 RESID 25 (M): 1.411 -0.211 0.923 -1.008 -1.728 -0.680 RESID 26 (E): 0.826 0.076 0.079 0.485 -0.037 -0.132 RESID 27 (Q): 2.488 -0.097 0.121 0.685 -0.584 -0.237 RESID 28 (F): 2.502 -0.175 0.124 0.592 0.363 0.426 RESID 29 (Y): 2.323 -0.336 2.248 -0.107 0.072 0.644 RESID 30 (A): 0.899 -0.063 -3.692 0.660 -0.415 0.343 RESID 31 (K): -0.728 -0.020 0.626 -0.051 -0.199 -0.861 RESID 32 (K): 0.111 -0.123 1.174 -0.398 -0.627 0.468 RESID 33 (G): 3.193 ----- -1.498 -0.021 ----- 0.676 RESID 34 (S): -3.943 -1.053 -0.710 -1.062 -1.255 -1.042 RESID 35 (F): -0.590 0.312 -2.447 0.265 0.294 0.473 RESID 36 (K): -6.782 0.037 -0.093 -0.628 -0.199 0.472 RESID 37 (L): 1.905 -0.175 -0.016 1.153 2.374 0.037 RESID 38 (T): -4.528 0.163 0.815 -1.320 1.557 0.589 RESID 39 (S): -8.516 -0.276 -0.072 1.521 0.439 0.169 RESID 40 (T): 18.751 0.630 1.793 -2.061 1.763 -0.845 RESID 41 (K): 5.545 0.081 0.513 1.155 1.045 -0.364 RESID 42 (W): 1.648 -0.017 -1.312 1.498 0.183 -0.103 RESID 43 (P): ----- -0.020 -1.191 -0.168 -0.272 ----- RESID 44 (E): -2.470 -0.174 -0.778 -0.323 -1.068 -0.331 RESID 45 (L): 2.490 -0.721 1.020 -0.724 -0.268 0.217 RESID 46 (P): ----- 0.010 1.687 0.165 -0.389 ----- RESID 47 (V): 1.537 0.336 -0.202 -0.557 -0.687 -0.163 RESID 48 (K): 0.580 -0.256 1.091 0.894 0.314 0.283 RESID 49 (E): -0.049 0.665 0.167 -0.536 1.633 -0.259 RESID 50 (A): -3.886 -0.134 0.313 1.733 3.321 -0.015 RESID 51 (G): 2.769 ----- -1.346 1.608 ----- 0.274 RESID 52 (G): -1.043 ----- 1.140 0.420 ----- 0.549 RESID 53 (F): 0.607 -0.192 1.375 1.445 -1.758 0.678 RESID 54 (C): -4.293 0.672 -0.390 -2.993 15.039 0.998 RESID 55 (I): -5.890 0.050 -0.084 0.661 -0.605 -0.621 RESID 56 (R): 1.613 -0.094 0.647 -0.503 1.278 0.572 RESID 57 (M): -0.499 0.222 -0.182 -1.136 -1.710 0.304 RESID 58 (S): -3.187 0.810 0.875 -3.941 -0.051 0.074 RESID 59 (G): 8.734 ----- -1.590 -1.480 ----- 0.580 RESID 60 (Q): 2.646 -0.072 -0.002 -0.164 -0.389 0.143 RESID 61 (A): 2.253 -0.631 -0.782 0.544 -1.933 0.334 RESID 62 (K): -3.972 -0.084 0.144 0.378 -0.268 0.163 RESID 63 (G): -0.462 ----- 0.800 0.503 ----- -0.393 RESID 64 (I): 0.954 0.012 -0.030 1.007 -2.451 0.018 RESID 65 (L): 7.024 0.121 2.151 -0.664 0.361 -0.043 RESID 66 (E): -3.647 -0.266 1.169 1.116 -2.550 0.101 RESID 67 (G): -2.236 ----- 0.569 0.608 ----- 0.999 RESID 68 (K): -1.636 0.130 1.129 -0.256 0.496 0.056 RESID 69 (F): -8.157 -0.109 -1.817 3.399 0.429 -0.138 RESID 70 (T): -2.499 -0.173 -0.077 1.172 -0.495 0.114 RESID 71 (L): 5.579 -0.135 ----- 0.625 0.994 1.222 RESID 72 (K): 1.608 0.389 -2.410 0.536 2.589 1.338 RESID 73 (A): 1.126 0.392 -0.144 -0.647 -1.058 0.238 RESID 74 (V): 2.509 0.097 -1.235 0.342 -0.188 -0.082 RESID 75 (A): 1.786 0.248 -1.349 1.148 1.176 1.682 RESID 76 (L): -5.342 -0.189 0.032 0.866 -0.187 -0.349 RESID 77 (D): 0.932 0.011 -0.893 -2.148 0.360 -0.403 RESID 78 (R): 3.663 -0.005 0.994 -1.129 0.364 0.795 RESID 79 (E): -0.885 -0.029 0.829 -0.028 -0.123 -0.369 RESID 80 (A): 1.435 -0.328 2.071 0.328 -1.424 -0.966 RESID 81 (E): -2.359 0.017 -3.704 -0.332 1.176 0.016 RESID 82 (P): ----- 0.478 1.117 -1.248 0.900 ----- RESID 83 (R): 0.370 0.241 1.009 -0.002 0.429 0.794 RESID 84 (V): -8.272 0.061 -0.399 -0.865 0.326 -0.047 RESID 85 (L): 0.223 0.133 1.233 -0.661 0.268 -0.576 RESID 86 (R): -2.003 0.140 1.575 -0.635 1.363 0.653 RESID 87 (L): -1.337 0.054 0.090 1.062 1.885 0.720 RESID 88 (N): 1.978 -0.183 0.065 -0.818 -0.379 -0.726 RESID 89 (E): -3.936 -0.854 -0.221 -0.517 -0.943 -0.867 RESID 90 (S): 3.342 0.090 -1.146 0.888 0.516 -0.670 RESID 91 (L): -2.172 -0.308 0.406 0.138 -1.595 1.079 RESID 92 (T): 1.111 -0.140 0.192 -0.557 -0.325 0.097 RESID 93 (A): -0.605 0.303 1.827 0.697 -0.348 0.534 RESID 94 (V): -2.792 0.045 -0.111 -0.763 -0.320 0.643 RESID 95 (V): -6.661 0.462 0.724 -1.312 0.287 0.544 RESID 96 (C): 2.440 0.354 -1.506 -3.628 15.666 0.521 RESID 97 (G): 1.060 ----- -0.642 0.843 ----- -0.053 RESID 98 (K): -5.479 0.188 -0.403 -1.094 -0.220 -0.205 RESID 99 (M): -2.605 0.303 1.487 -0.163 0.658 0.021 RESID 100 (K): 0.819 0.049 0.086 -1.143 -0.703 0.343 RESID 101 (G): 2.293 ----- -0.665 -0.003 ----- 0.775 RESID 102 (K): -0.780 0.348 0.841 -1.735 1.622 0.048 RESID 103 (G): 1.655 ----- -0.754 1.600 ----- 0.280 RESID 104 (S): -1.436 -0.112 0.770 1.021 0.311 0.722 RESID 105 (C): -2.856 0.232 0.758 -3.919 13.190 1.030 RESID 106 (T): -6.219 0.657 1.430 -3.165 0.396 -0.799 RESID 107 (D): 2.991 -0.337 1.711 0.606 -2.397 -0.057 RESID 108 (G): -1.250 ----- 1.417 0.714 ----- 0.565 RESID 109 (E): 1.848 0.190 1.394 -0.271 0.771 0.356 RESID 110 (E): -4.580 -0.037 2.040 0.586 -0.406 0.391 RESID 111 (I): -1.853 0.042 2.322 -0.067 1.811 -0.347 RESID 112 (F): -4.583 0.257 0.546 1.511 3.292 0.540 RESID 113 (R): -2.661 0.313 2.475 0.493 0.167 1.901 RESID 114 (G): -2.321 ----- 1.031 -0.309 ----- -0.058 RESID 115 (N): -2.810 -0.200 0.510 -0.061 -2.459 0.014 RESID 116 (D): -0.112 -0.156 -0.495 1.510 0.095 -0.275 RESID 117 (A): 0.809 0.130 -1.103 0.113 1.999 0.493 RESID 118 (E): 0.072 -0.102 2.396 -1.058 -0.532 0.066 RESID 119 (C): 2.865 0.048 0.114 -1.010 13.039 0.516 RESID 120 (R): 1.544 -0.092 -1.164 0.585 0.859 0.022 RESID 121 (P): ----- -0.160 0.656 0.860 0.186 ----- RESID 122 (F): -1.274 -0.077 0.772 1.254 -2.409 -0.557 RESID 123 (T): 4.618 -0.428 -0.761 0.831 -0.204 0.233 DATA CS_STAT_INFO N RMS: 3.620 ppm Count: 113 Average Difference: 0.060 +/- 3.635 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 128 Average Difference: -0.008 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.199 ppm Count: 116 Average Difference: -0.247 +/- 1.178 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 117 Average Difference: -0.026 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 3.018 ppm Count: 106 Average Difference: -0.647 +/- 2.962 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 113 Average Difference: -0.158 +/- 0.536 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 7 (R): N 122.494 122.494 122.631 -0.137 RESID 7 (R): HA 4.350 4.350 4.421 -0.071 RESID 7 (R): C 177.037 177.037 175.566 1.471 RESID 7 (R): CA 56.724 56.724 56.636 0.088 RESID 7 (R): CB 30.881 30.881 30.953 -0.072 RESID 7 (R): H 8.649 8.649 7.933 0.716 RESID 8 (S): N 117.535 117.535 114.394 3.141 RESID 8 (S): HA 4.384 4.384 4.158 0.226 RESID 8 (S): C 174.613 174.613 173.951 0.662 RESID 8 (S): CA 59.412 59.412 58.056 1.356 RESID 8 (S): CB 63.686 63.686 62.059 1.627 RESID 8 (S): H 8.522 8.522 8.067 0.455 RESID 9 (A): N 126.336 126.336 125.562 0.774 RESID 9 (A): HA 4.465 4.465 4.476 -0.011 RESID 9 (A): C 178.349 178.349 179.076 -0.727 RESID 9 (A): CA 53.067 53.067 52.556 0.511 RESID 9 (A): CB 18.914 18.914 20.022 -1.108 RESID 9 (A): H 8.415 8.415 8.143 0.272 RESID 10 (N): N 121.438 121.438 118.799 2.639 RESID 10 (N): HA 4.686 4.686 4.776 -0.090 RESID 10 (N): C 175.571 175.571 175.309 0.262 RESID 10 (N): CA 53.247 53.247 53.282 -0.035 RESID 10 (N): CB 39.125 39.125 36.545 2.580 RESID 10 (N): H 9.263 9.263 9.332 -0.069 RESID 11 (L): N 125.021 125.021 120.181 4.840 RESID 11 (L): HA 3.621 3.621 2.960 0.661 RESID 11 (L): C 178.567 178.567 177.815 0.752 RESID 11 (L): CA 58.886 58.886 57.352 1.534 RESID 11 (L): CB 42.260 42.260 41.142 1.118 RESID 11 (L): H 8.560 8.560 7.858 0.702 RESID 12 (R): N 117.977 117.977 118.363 -0.386 RESID 12 (R): HA 4.134 4.134 4.123 0.011 RESID 12 (R): C 179.350 179.350 178.452 0.898 RESID 12 (R): CA 60.347 60.347 57.976 2.371 RESID 12 (R): CB 29.691 29.691 28.656 1.035 RESID 12 (R): H 8.114 8.114 8.157 -0.043 RESID 13 (A): N 123.280 123.280 121.535 1.745 RESID 13 (A): HA 4.213 4.213 4.255 -0.042 RESID 13 (A): C 180.957 180.957 179.373 1.584 RESID 13 (A): CA 54.402 54.402 54.397 0.005 RESID 13 (A): CB 17.869 17.869 18.262 -0.393 RESID 13 (A): H 7.871 7.871 7.638 0.233 RESID 14 (A): N 122.111 122.111 121.065 1.046 RESID 14 (A): HA 3.705 3.705 3.894 -0.189 RESID 14 (A): C 178.578 178.578 178.786 -0.208 RESID 14 (A): CA 55.404 55.404 54.437 0.967 RESID 14 (A): CB 17.260 17.260 17.945 -0.685 RESID 14 (A): H 7.930 7.930 7.263 0.667 RESID 15 (H): N 118.502 118.502 117.293 1.209 RESID 15 (H): HA 3.776 3.776 4.141 -0.365 RESID 15 (H): C 176.304 176.304 177.260 -0.956 RESID 15 (H): CA 60.031 60.031 60.097 -0.066 RESID 15 (H): CB 31.370 31.370 29.830 1.540 RESID 15 (H): H 8.422 8.422 8.748 -0.326 RESID 16 (A): N 120.116 120.116 119.733 0.383 RESID 16 (A): HA 3.854 3.854 4.326 -0.472 RESID 16 (A): C 180.644 180.644 178.732 1.912 RESID 16 (A): CA 55.471 55.471 53.839 1.632 RESID 16 (A): CB 17.802 17.802 18.655 -0.853 RESID 16 (A): H 7.980 7.980 7.571 0.409 RESID 17 (A): N 121.281 121.281 123.277 -1.996 RESID 17 (A): HA 4.176 4.176 4.087 0.089 RESID 17 (A): C 180.122 180.122 179.190 0.932 RESID 17 (A): CA 54.469 54.469 54.738 -0.269 RESID 17 (A): CB 20.140 20.140 18.501 1.639 RESID 17 (A): H 7.465 7.465 7.343 0.122 RESID 18 (L): N 120.262 120.262 118.259 2.003 RESID 18 (L): HA 3.807 3.807 4.045 -0.238 RESID 18 (L): C 178.766 178.766 179.338 -0.572 RESID 18 (L): CA 58.744 58.744 57.313 1.431 RESID 18 (L): CB 40.711 40.711 39.791 0.920 RESID 18 (L): H 8.468 8.468 8.476 -0.008 RESID 19 (L): N 119.078 119.078 121.303 -2.225 RESID 19 (L): HA 3.862 3.862 4.156 -0.294 RESID 19 (L): C 179.517 179.517 178.364 1.153 RESID 19 (L): CA 58.009 58.009 58.541 -0.532 RESID 19 (L): CB 41.445 41.445 41.042 0.403 RESID 19 (L): H 8.029 8.029 7.582 0.447 RESID 20 (E): N 121.499 121.499 119.539 1.960 RESID 20 (E): HA 4.027 4.027 4.007 0.020 RESID 20 (E): C 180.289 180.289 179.224 1.065 RESID 20 (E): CA 59.879 59.879 59.564 0.315 RESID 20 (E): CB 29.290 29.290 29.420 -0.130 RESID 20 (E): H 7.895 7.895 8.542 -0.647 RESID 21 (N): N 119.066 119.066 117.644 1.422 RESID 21 (N): HA 4.538 4.538 4.700 -0.162 RESID 21 (N): C 177.368 177.368 177.368 0.000 RESID 21 (N): CA 55.872 55.872 55.775 0.097 RESID 21 (N): CB 40.444 40.444 38.700 1.744 RESID 21 (N): H 8.373 8.373 8.346 0.027 RESID 22 (A): N 125.274 125.274 123.969 1.305 RESID 22 (A): HA 3.773 3.773 3.992 -0.219 RESID 22 (A): C 179.402 179.402 179.855 -0.453 RESID 22 (A): CA 55.471 55.471 55.199 0.272 RESID 22 (A): CB 18.220 18.220 18.559 -0.339 RESID 22 (A): H 8.886 8.886 8.406 0.480 RESID 23 (R): N 119.945 119.945 116.887 3.058 RESID 23 (R): HA 4.197 4.197 4.182 0.015 RESID 23 (R): C 179.726 179.726 178.481 1.245 RESID 23 (R): CA 59.812 59.812 58.906 0.906 RESID 23 (R): CB 29.691 29.691 29.794 -0.103 RESID 23 (R): H 8.168 8.168 8.284 -0.116 RESID 24 (F): N 121.222 121.222 120.309 0.913 RESID 24 (F): HA 4.367 4.367 4.744 -0.377 RESID 24 (F): C 177.410 177.410 177.899 -0.489 RESID 24 (F): CA 61.348 61.348 61.503 -0.155 RESID 24 (F): CB 37.906 37.906 39.142 -1.236 RESID 24 (F): H 7.658 7.658 7.711 -0.053 RESID 25 (M): N 120.355 120.355 118.660 1.695 RESID 25 (M): HA 4.300 4.300 4.540 -0.240 RESID 25 (M): C 179.371 179.371 178.554 0.817 RESID 25 (M): CA 55.939 55.939 57.055 -1.116 RESID 25 (M): CB 29.424 29.424 31.154 -1.730 RESID 25 (M): H 8.358 8.358 9.090 -0.732 RESID 26 (E): N 120.164 120.164 119.782 0.382 RESID 26 (E): HA 4.338 4.338 4.361 -0.023 RESID 26 (E): C 179.934 179.934 179.900 0.034 RESID 26 (E): CA 60.053 60.053 59.540 0.513 RESID 26 (E): CB 29.484 29.484 29.497 -0.014 RESID 26 (E): H 8.441 8.441 8.541 -0.100 RESID 27 (Q): N 121.309 121.309 119.486 1.823 RESID 27 (Q): HA 4.132 4.132 4.164 -0.032 RESID 27 (Q): C 178.307 178.307 178.165 0.142 RESID 27 (Q): CA 58.610 58.610 58.566 0.045 RESID 27 (Q): CB 28.088 28.088 28.892 -0.804 RESID 27 (Q): H 8.001 8.001 8.201 -0.200 RESID 28 (F): N 124.569 124.569 121.463 3.106 RESID 28 (F): HA 3.814 3.814 3.948 -0.134 RESID 28 (F): C 177.717 177.717 177.437 0.280 RESID 28 (F): CA 62.192 62.192 61.541 0.651 RESID 28 (F): CB 39.343 39.343 39.060 0.283 RESID 28 (F): H 8.760 8.760 8.436 0.324 RESID 29 (Y): N 121.726 121.726 119.439 2.287 RESID 29 (Y): HA 3.795 3.795 4.110 -0.315 RESID 29 (Y): C 179.079 179.079 177.019 2.060 RESID 29 (Y): CA 60.948 60.948 61.233 -0.284 RESID 29 (Y): CB 38.707 38.707 38.639 0.068 RESID 29 (Y): H 8.956 8.956 8.389 0.567 RESID 30 (A): N 121.142 121.142 119.915 1.227 RESID 30 (A): HA 4.048 4.048 4.082 -0.034 RESID 30 (A): C 174.781 174.781 178.518 -3.737 RESID 30 (A): CA 54.870 54.870 54.192 0.678 RESID 30 (A): CB 17.869 17.869 18.295 -0.426 RESID 30 (A): H 8.063 8.063 7.736 0.327 RESID 31 (K): N 114.745 114.745 115.456 -0.711 RESID 31 (K): HA 4.188 4.188 4.207 -0.019 RESID 31 (K): C 177.744 177.744 177.135 0.609 RESID 31 (K): CA 57.408 57.408 57.443 -0.035 RESID 31 (K): CB 33.175 33.175 33.355 -0.180 RESID 31 (K): H 7.172 7.172 7.801 -0.629 RESID 32 (K): N 117.388 117.388 117.490 -0.102 RESID 32 (K): HA 4.113 4.113 4.231 -0.118 RESID 32 (K): C 177.747 177.747 176.593 1.154 RESID 32 (K): CA 55.805 55.805 56.184 -0.378 RESID 32 (K): CB 33.898 33.898 34.420 -0.522 RESID 32 (K): H 8.154 8.154 7.764 0.390 RESID 33 (G): N 109.017 109.017 105.300 3.717 RESID 33 (G): C 171.798 171.798 173.249 -1.451 RESID 33 (G): CA 44.651 44.651 44.727 -0.076 RESID 33 (G): H 8.945 8.945 8.290 0.655 RESID 34 (S): N 110.165 110.165 114.237 -4.072 RESID 34 (S): HA 4.136 4.136 5.158 -1.022 RESID 34 (S): C 172.862 172.862 173.716 -0.854 RESID 34 (S): CA 56.673 56.673 57.937 -1.264 RESID 34 (S): CB 64.621 64.621 65.852 -1.231 RESID 34 (S): H 6.756 6.756 7.503 -0.747 RESID 35 (F): N 121.132 121.132 121.617 -0.485 RESID 35 (F): HA 5.114 5.114 4.824 0.290 RESID 35 (F): C 172.888 172.888 174.548 -1.660 RESID 35 (F): CA 59.260 59.260 59.756 -0.496 RESID 35 (F): CB 40.488 40.488 41.334 -0.846 RESID 35 (F): H 9.403 9.403 9.313 0.090 RESID 36 (K): N 114.841 114.841 120.075 -5.234 RESID 36 (K): HA 4.384 4.384 4.443 -0.059 RESID 36 (K): C 177.118 177.118 175.869 1.249 RESID 36 (K): CA 56.272 56.272 56.511 -0.239 RESID 36 (K): CB 33.097 33.097 33.632 -0.535 RESID 36 (K): H 8.536 8.536 8.091 0.445 RESID 37 (L): N 124.789 124.789 119.471 5.318 RESID 37 (L): HA 4.450 4.450 4.754 -0.304 RESID 37 (L): C 177.535 177.535 177.155 0.380 RESID 37 (L): CA 57.742 57.742 55.141 2.601 RESID 37 (L): CB 44.251 44.251 42.449 1.802 RESID 37 (L): H 8.503 8.503 8.411 0.092 RESID 38 (T): N 108.556 108.556 112.328 -3.772 RESID 38 (T): HA 4.619 4.619 4.544 0.075 RESID 38 (T): C 173.947 173.947 172.999 0.948 RESID 38 (T): CA 58.944 58.944 60.279 -1.335 RESID 38 (T): CB 71.818 71.818 70.316 1.502 RESID 38 (T): H 8.189 8.189 7.583 0.606 RESID 39 (S): N 110.757 110.757 118.144 -7.387 RESID 39 (S): HA 4.057 4.057 4.458 -0.401 RESID 39 (S): C 174.904 174.904 174.667 0.237 RESID 39 (S): CA 60.938 60.938 59.057 1.881 RESID 39 (S): CB 63.218 63.218 63.620 -0.402 RESID 39 (S): H 8.590 8.590 8.521 0.069 RESID 40 (T): N 129.807 129.807 112.910 16.897 RESID 40 (T): HA 4.453 4.453 3.754 0.699 RESID 40 (T): C 174.928 174.928 173.191 1.737 RESID 40 (T): CA 60.351 60.351 62.407 -2.056 RESID 40 (T): CB 69.910 69.910 67.259 2.651 RESID 40 (T): H 7.570 7.570 8.350 -0.780 RESID 41 (K): N 125.614 125.614 119.657 5.957 RESID 41 (K): HA 4.712 4.712 4.610 0.102 RESID 41 (K): C 174.907 174.907 174.291 0.616 RESID 41 (K): CA 55.738 55.738 54.752 0.986 RESID 41 (K): CB 37.042 37.042 35.050 1.992 RESID 41 (K): H 7.425 7.425 7.649 -0.224 RESID 42 (W): N 124.827 124.827 122.228 2.599 RESID 42 (W): HA 5.102 5.102 5.086 0.016 RESID 42 (W): C 173.384 173.384 174.512 -1.128 RESID 42 (W): CA 54.402 54.402 53.284 1.118 RESID 42 (W): CB 29.891 29.891 30.486 -0.595 RESID 42 (W): H 8.590 8.590 8.568 0.022 RESID 43 (P): HA 4.447 4.447 4.525 -0.078 RESID 43 (P): C 174.990 174.990 176.176 -1.186 RESID 43 (P): CA 62.551 62.551 62.748 -0.197 RESID 43 (P): CB 32.095 32.095 32.451 -0.356 RESID 44 (E): N 120.080 120.080 122.481 -2.401 RESID 44 (E): HA 3.965 3.965 4.170 -0.205 RESID 44 (E): C 175.699 175.699 176.501 -0.802 RESID 44 (E): CA 56.206 56.206 56.447 -0.241 RESID 44 (E): CB 29.582 29.582 30.724 -1.142 RESID 44 (E): H 8.134 8.134 8.484 -0.350 RESID 45 (L): N 125.972 125.972 123.229 2.743 RESID 45 (L): HA 3.963 3.963 4.714 -0.751 RESID 45 (L): C 176.242 176.242 175.474 0.768 RESID 45 (L): CA 51.731 51.731 52.770 -1.039 RESID 45 (L): CB 41.312 41.312 41.579 -0.267 RESID 45 (L): H 8.363 8.363 8.200 0.163 RESID 46 (P): HA 4.174 4.174 4.187 -0.013 RESID 46 (P): C 177.702 177.702 176.078 1.624 RESID 46 (P): CA 63.820 63.820 63.527 0.293 RESID 46 (P): CB 31.561 31.561 31.947 -0.386 RESID 47 (V): N 119.474 119.474 118.778 0.696 RESID 47 (V): HA 4.235 4.235 3.889 0.346 RESID 47 (V): C 175.178 175.178 175.217 -0.039 RESID 47 (V): CA 62.016 62.016 62.553 -0.537 RESID 47 (V): CB 32.148 32.148 32.328 -0.180 RESID 47 (V): H 7.836 7.836 8.061 -0.225 RESID 48 (K): N 124.385 124.385 123.539 0.846 RESID 48 (K): HA 4.309 4.309 4.659 -0.350 RESID 48 (K): C 176.534 176.534 175.735 0.799 RESID 48 (K): CA 57.141 57.141 56.208 0.933 RESID 48 (K): CB 33.832 33.832 33.623 0.209 RESID 48 (K): H 8.638 8.638 8.290 0.348 RESID 49 (E): N 118.262 118.262 117.786 0.476 RESID 49 (E): HA 5.231 5.231 4.629 0.602 RESID 49 (E): C 174.552 174.552 174.324 0.228 RESID 49 (E): CA 55.271 55.271 55.841 -0.570 RESID 49 (E): CB 33.297 33.297 31.618 1.679 RESID 49 (E): H 7.473 7.473 7.657 -0.184 RESID 50 (A): N 124.186 124.186 128.086 -3.900 RESID 50 (A): HA 4.451 4.451 4.552 -0.101 RESID 50 (A): C 177.890 177.890 176.628 1.262 RESID 50 (A): CA 53.133 53.133 53.113 0.020 RESID 50 (A): CB 23.613 23.613 20.523 3.090 RESID 50 (A): H 8.902 8.902 9.009 -0.107 RESID 51 (G): N 109.041 109.041 104.934 4.107 RESID 51 (G): C 173.759 173.759 174.602 -0.843 RESID 51 (G): CA 47.657 47.657 45.912 1.745 RESID 51 (G): H 9.113 9.113 8.066 1.047 RESID 52 (G): N 104.272 104.272 107.439 -3.167 RESID 52 (G): C 174.156 174.156 172.999 1.157 RESID 52 (G): CA 45.520 45.520 44.723 0.797 RESID 52 (G): H 8.873 8.873 8.571 0.302 RESID 53 (F): N 120.324 120.324 119.716 0.608 RESID 53 (F): HA 5.157 5.157 5.600 -0.443 RESID 53 (F): C 175.574 175.574 174.146 1.428 RESID 53 (F): CA 56.940 56.940 54.831 2.109 RESID 53 (F): CB 41.379 41.379 43.226 -1.847 RESID 53 (F): H 8.278 8.278 7.638 0.640 RESID 54 (C): N 116.465 116.465 118.173 -1.708 RESID 54 (C): HA 5.660 5.660 5.043 0.617 RESID 54 (C): C 173.092 173.092 173.091 0.001 RESID 54 (C): CA 54.997 54.997 56.039 -1.042 RESID 54 (C): CB 44.496 44.496 29.618 14.878 RESID 54 (C): H 9.911 9.911 9.137 0.774 RESID 55 (I): N 119.910 119.910 123.120 -3.210 RESID 55 (I): HA 5.311 5.311 5.290 0.021 RESID 55 (I): C 175.366 175.366 175.859 -0.493 RESID 55 (I): CA 60.480 60.480 59.985 0.495 RESID 55 (I): CB 40.699 40.699 41.236 -0.537 RESID 55 (I): H 7.971 7.971 8.428 -0.457 RESID 56 (R): N 122.445 122.445 120.670 1.775 RESID 56 (R): HA 4.621 4.621 4.730 -0.109 RESID 56 (R): C 174.948 174.948 174.239 0.709 RESID 56 (R): CA 53.467 53.467 54.054 -0.587 RESID 56 (R): CB 36.410 36.410 35.217 1.193 RESID 56 (R): H 8.927 8.927 8.238 0.689 RESID 57 (M): N 119.875 119.875 119.713 0.162 RESID 57 (M): HA 4.574 4.574 4.433 0.141 RESID 57 (M): C 175.845 175.845 176.070 -0.225 RESID 57 (M): CA 55.204 55.204 55.977 -0.773 RESID 57 (M): CB 32.162 32.162 33.959 -1.797 RESID 57 (M): H 9.022 9.022 8.710 0.312 RESID 58 (S): N 114.338 114.338 117.190 -2.852 RESID 58 (S): HA 5.138 5.138 4.367 0.771 RESID 58 (S): C 175.866 175.866 175.225 0.641 RESID 58 (S): CA 56.084 56.084 59.273 -3.189 RESID 58 (S): CB 63.977 63.977 64.023 -0.046 RESID 58 (S): H 8.559 8.559 8.548 0.011 RESID 59 (G): N 116.880 116.880 108.459 8.421 RESID 59 (G): C 172.257 172.257 173.955 -1.698 RESID 59 (G): CA 43.702 43.702 44.831 -1.129 RESID 59 (G): H 8.919 8.919 8.035 0.884 RESID 60 (Q): N 121.745 121.745 118.324 3.421 RESID 60 (Q): HA 4.391 4.391 4.472 -0.081 RESID 60 (Q): C 177.222 177.222 177.031 0.191 RESID 60 (Q): CA 56.005 56.005 56.534 -0.529 RESID 60 (Q): CB 28.842 28.842 29.045 -0.203 RESID 60 (Q): H 8.575 8.575 8.454 0.121 RESID 61 (A): N 128.305 128.305 126.013 2.292 RESID 61 (A): HA 3.399 3.399 3.999 -0.600 RESID 61 (A): C 178.704 178.704 179.422 -0.718 RESID 61 (A): CA 55.289 55.289 54.676 0.613 RESID 61 (A): CB 15.932 15.932 17.770 -1.839 RESID 61 (A): H 8.576 8.576 8.399 0.177 RESID 62 (K): N 114.337 114.337 118.281 -3.944 RESID 62 (K): HA 4.176 4.176 4.193 -0.017 RESID 62 (K): C 177.327 177.327 176.436 0.891 RESID 62 (K): CA 58.076 58.076 56.735 1.341 RESID 62 (K): CB 32.295 32.295 32.531 -0.236 RESID 62 (K): H 8.272 8.272 8.021 0.251 RESID 63 (G): N 107.059 107.059 108.056 -0.997 RESID 63 (G): C 173.759 173.759 173.459 0.300 RESID 63 (G): CA 44.785 44.785 44.962 -0.177 RESID 63 (G): H 7.813 7.813 8.050 -0.237 RESID 64 (I): N 122.496 122.496 122.428 0.068 RESID 64 (I): HA 4.456 4.456 4.462 -0.006 RESID 64 (I): C 176.033 176.033 175.843 0.190 RESID 64 (I): CA 58.543 58.543 57.573 0.970 RESID 64 (I): CB 37.972 37.972 40.782 -2.810 RESID 64 (I): H 7.256 7.256 7.995 -0.739 RESID 65 (L): N 128.858 128.858 122.151 6.707 RESID 65 (L): HA 4.253 4.253 4.145 0.108 RESID 65 (L): C 178.203 178.203 176.035 2.168 RESID 65 (L): CA 55.538 55.538 56.216 -0.678 RESID 65 (L): CB 42.536 42.536 42.054 0.482 RESID 65 (L): H 8.417 8.417 8.486 -0.069 RESID 66 (E): N 119.109 119.109 122.681 -3.572 RESID 66 (E): HA 4.241 4.241 4.533 -0.292 RESID 66 (E): C 177.436 177.436 176.497 0.939 RESID 66 (E): CA 57.258 57.258 56.497 0.761 RESID 66 (E): CB 29.099 29.099 32.083 -2.983 RESID 66 (E): H 8.590 8.590 8.463 0.127 RESID 67 (G): N 108.490 108.490 111.137 -2.647 RESID 67 (G): C 173.551 173.551 172.889 0.662 RESID 67 (G): CA 46.121 46.121 45.565 0.556 RESID 67 (G): H 9.498 9.498 8.442 1.056 RESID 68 (K): N 117.773 117.773 119.769 -1.996 RESID 68 (K): HA 4.796 4.796 4.154 0.642 RESID 68 (K): C 175.637 175.637 174.302 1.335 RESID 68 (K): CA 54.269 54.269 54.774 -0.505 RESID 68 (K): CB 35.702 35.702 34.908 0.794 RESID 68 (K): H 7.604 7.604 7.534 0.070 RESID 69 (F): N 114.518 114.518 123.258 -8.740 RESID 69 (F): HA 4.472 4.472 4.600 -0.128 RESID 69 (F): C 172.591 172.591 174.333 -1.742 RESID 69 (F): CA 59.078 59.078 55.430 3.648 RESID 69 (F): CB 40.377 40.377 39.670 0.707 RESID 69 (F): H 8.439 8.439 8.682 -0.243 RESID 70 (T): N 115.260 115.260 117.940 -2.680 RESID 70 (T): HA 4.602 4.602 4.811 -0.209 RESID 70 (T): C 172.508 172.508 172.668 -0.160 RESID 70 (T): CA 62.484 62.484 61.358 1.126 RESID 70 (T): CB 71.367 71.367 71.750 -0.383 RESID 70 (T): H 8.474 8.474 8.499 -0.025 RESID 71 (L): N 128.144 128.144 122.580 5.564 RESID 71 (L): HA 4.508 4.508 4.695 -0.187 RESID 71 (L): CA 53.935 53.935 53.458 0.477 RESID 71 (L): CB 46.855 46.855 45.870 0.985 RESID 71 (L): H 9.284 9.284 8.005 1.279 RESID 72 (K): N 122.603 122.603 121.510 1.093 RESID 72 (K): HA 5.388 5.388 5.046 0.342 RESID 72 (K): C 171.972 171.972 174.419 -2.447 RESID 72 (K): CA 54.402 54.402 53.847 0.555 RESID 72 (K): CB 38.592 38.592 36.092 2.500 RESID 72 (K): H 9.123 9.123 7.822 1.301 RESID 73 (A): N 128.927 128.927 128.066 0.861 RESID 73 (A): HA 5.851 5.851 5.576 0.275 RESID 73 (A): C 175.324 175.324 175.629 -0.305 RESID 73 (A): CA 49.126 49.126 49.677 -0.551 RESID 73 (A): CB 21.476 21.476 22.529 -1.053 RESID 73 (A): H 9.178 9.178 8.857 0.321 RESID 74 (V): N 123.425 123.425 120.902 2.523 RESID 74 (V): HA 4.139 4.139 4.056 0.083 RESID 74 (V): C 173.425 173.425 174.072 -0.647 RESID 74 (V): CA 60.850 60.850 59.903 0.947 RESID 74 (V): CB 35.768 35.768 36.341 -0.573 RESID 74 (V): H 8.727 8.727 8.730 -0.003 RESID 75 (A): N 130.762 130.762 127.530 3.232 RESID 75 (A): HA 3.658 3.658 3.430 0.228 RESID 75 (A): C 177.327 177.327 178.629 -1.302 RESID 75 (A): CA 53.200 53.200 51.871 1.329 RESID 75 (A): CB 19.606 19.606 18.667 0.939 RESID 75 (A): H 9.164 9.164 7.634 1.530 RESID 76 (L): N 119.175 119.175 124.740 -5.565 RESID 76 (L): HA 3.794 3.794 3.979 -0.185 RESID 76 (L): C 178.036 178.036 177.955 0.081 RESID 76 (L): CA 58.276 58.276 57.489 0.788 RESID 76 (L): CB 41.846 41.846 42.003 -0.157 RESID 76 (L): H 8.269 8.269 8.764 -0.495 RESID 77 (D): N 115.777 115.777 114.825 0.952 RESID 77 (D): HA 4.796 4.796 4.797 -0.001 RESID 77 (D): C 176.012 176.012 176.945 -0.933 RESID 77 (D): CA 51.731 51.731 53.845 -2.114 RESID 77 (D): CB 40.176 40.176 39.755 0.421 RESID 77 (D): H 7.715 7.715 8.064 -0.349 RESID 78 (R): N 122.846 122.846 119.095 3.751 RESID 78 (R): HA 4.083 4.083 4.116 -0.033 RESID 78 (R): C 177.869 177.869 176.867 1.002 RESID 78 (R): CA 57.408 57.408 58.513 -1.105 RESID 78 (R): CB 29.624 29.624 29.235 0.389 RESID 78 (R): H 8.408 8.408 7.654 0.754 RESID 79 (E): N 118.091 118.091 118.959 -0.868 RESID 79 (E): HA 4.019 4.019 4.065 -0.046 RESID 79 (E): C 177.930 177.930 177.089 0.841 RESID 79 (E): CA 58.324 58.324 58.361 -0.037 RESID 79 (E): CB 29.134 29.134 29.280 -0.146 RESID 79 (E): H 7.888 7.888 8.263 -0.375 RESID 80 (A): N 120.528 120.528 118.688 1.840 RESID 80 (A): HA 4.102 4.102 4.478 -0.376 RESID 80 (A): C 178.142 178.142 176.551 1.591 RESID 80 (A): CA 53.067 53.067 52.627 0.440 RESID 80 (A): CB 19.272 19.272 20.720 -1.448 RESID 80 (A): H 7.175 7.175 8.031 -0.856 RESID 81 (E): N 115.377 115.377 118.624 -3.247 RESID 81 (E): HA 4.762 4.762 4.832 -0.070 RESID 81 (E): C 171.047 171.047 174.837 -3.790 RESID 81 (E): CA 52.198 52.198 52.700 -0.502 RESID 81 (E): CB 30.693 30.693 29.501 1.192 RESID 81 (E): H 7.457 7.457 7.496 -0.039 RESID 82 (P): HA 4.697 4.697 4.209 0.488 RESID 82 (P): C 177.636 177.636 176.530 1.106 RESID 82 (P): CA 62.591 62.591 63.853 -1.262 RESID 82 (P): CB 32.832 32.832 31.908 0.924 RESID 83 (R): N 118.488 118.488 118.405 0.083 RESID 83 (R): HA 4.574 4.574 4.320 0.254 RESID 83 (R): C 176.870 176.870 175.895 0.975 RESID 83 (R): CA 57.044 57.044 57.076 -0.032 RESID 83 (R): CB 31.176 31.176 30.767 0.409 RESID 83 (R): H 8.554 8.554 7.717 0.837 RESID 84 (V): N 111.376 111.376 119.074 -7.698 RESID 84 (V): HA 5.027 5.027 5.090 -0.063 RESID 84 (V): C 174.302 174.302 174.533 -0.231 RESID 84 (V): CA 58.543 58.543 59.367 -0.824 RESID 84 (V): CB 34.690 34.690 34.514 0.175 RESID 84 (V): H 8.304 8.304 8.364 -0.060 RESID 85 (L): N 122.000 122.000 122.050 -0.050 RESID 85 (L): HA 5.328 5.328 5.152 0.176 RESID 85 (L): C 175.491 175.491 174.300 1.191 RESID 85 (L): CA 52.866 52.866 53.313 -0.447 RESID 85 (L): CB 47.122 47.122 46.831 0.291 RESID 85 (L): H 8.095 8.095 8.830 -0.735 RESID 86 (R): N 119.409 119.409 121.494 -2.085 RESID 86 (R): HA 5.470 5.470 5.337 0.133 RESID 86 (R): C 174.928 174.928 173.391 1.537 RESID 86 (R): CA 54.202 54.202 54.781 -0.579 RESID 86 (R): CB 35.635 35.635 34.213 1.422 RESID 86 (R): H 8.851 8.851 8.160 0.691 RESID 87 (L): N 122.550 122.550 123.132 -0.582 RESID 87 (L): HA 5.074 5.074 4.922 0.152 RESID 87 (L): C 174.406 174.406 174.250 0.156 RESID 87 (L): CA 55.004 55.004 54.119 0.885 RESID 87 (L): CB 48.124 48.124 46.160 1.964 RESID 87 (L): H 8.798 8.798 8.137 0.661 RESID 88 (N): N 125.347 125.347 122.964 2.383 RESID 88 (N): HA 5.423 5.423 5.595 -0.172 RESID 88 (N): C 176.576 176.576 176.757 -0.181 RESID 88 (N): CA 50.863 50.863 51.444 -0.581 RESID 88 (N): CB 40.577 40.577 41.340 -0.763 RESID 88 (N): H 7.376 7.376 8.103 -0.727 RESID 89 (E): N 114.953 114.953 120.978 -6.025 RESID 89 (E): HA 3.396 3.396 4.315 -0.919 RESID 89 (E): C 176.684 176.684 177.075 -0.391 RESID 89 (E): CA 58.540 58.540 58.745 -0.205 RESID 89 (E): CB 27.870 27.870 29.133 -1.263 RESID 89 (E): H 7.586 7.586 8.328 -0.742 RESID 90 (S): N 117.110 117.110 113.756 3.354 RESID 90 (S): HA 4.442 4.442 4.367 0.075 RESID 90 (S): C 174.051 174.051 174.990 -0.939 RESID 90 (S): CA 58.895 58.895 57.903 0.993 RESID 90 (S): CB 63.886 63.886 63.676 0.210 RESID 90 (S): H 7.385 7.385 7.644 -0.259 RESID 91 (L): N 116.559 116.559 119.691 -3.132 RESID 91 (L): HA 3.697 3.697 4.064 -0.367 RESID 91 (L): C 175.825 175.825 175.093 0.732 RESID 91 (L): CA 56.042 56.042 55.774 0.268 RESID 91 (L): CB 37.705 37.705 39.631 -1.926 RESID 91 (L): H 8.704 8.704 7.725 0.979 RESID 92 (T): N 115.529 115.529 114.346 1.183 RESID 92 (T): HA 4.254 4.254 4.415 -0.161 RESID 92 (T): C 173.425 173.425 173.330 0.095 RESID 92 (T): CA 62.617 62.617 62.668 -0.051 RESID 92 (T): CB 69.096 69.096 69.152 -0.056 RESID 92 (T): H 7.704 7.704 7.616 0.088 RESID 93 (A): N 130.459 130.459 131.061 -0.602 RESID 93 (A): HA 5.687 5.687 5.436 0.251 RESID 93 (A): C 177.201 177.201 175.410 1.791 RESID 93 (A): CA 50.262 50.262 49.438 0.824 RESID 93 (A): CB 21.810 21.810 22.305 -0.495 RESID 93 (A): H 9.002 9.002 8.511 0.491 RESID 94 (V): N 117.872 117.872 120.980 -3.108 RESID 94 (V): HA 4.904 4.904 4.844 0.060 RESID 94 (V): C 173.613 173.613 173.560 0.053 RESID 94 (V): CA 59.679 59.679 60.885 -1.206 RESID 94 (V): CB 36.036 36.036 35.411 0.625 RESID 94 (V): H 8.833 8.833 8.316 0.517 RESID 95 (V): N 121.842 121.842 127.119 -5.277 RESID 95 (V): HA 5.253 5.253 4.820 0.433 RESID 95 (V): C 174.552 174.552 173.874 0.678 RESID 95 (V): CA 57.942 57.942 59.213 -1.271 RESID 95 (V): CB 34.900 34.900 33.996 0.904 RESID 95 (V): H 9.286 9.286 8.705 0.581 RESID 96 (C): N 126.839 126.839 124.267 2.572 RESID 96 (C): HA 5.423 5.423 4.924 0.499 RESID 96 (C): C 174.135 174.135 175.594 -1.459 RESID 96 (C): CA 54.269 54.269 58.192 -3.923 RESID 96 (C): CB 46.455 46.455 30.680 15.775 RESID 96 (C): H 9.452 9.452 8.927 0.525 RESID 97 (G): N 109.718 109.718 109.142 0.576 RESID 97 (G): C 172.639 172.639 173.323 -0.684 RESID 97 (G): CA 46.388 46.388 45.557 0.831 RESID 97 (G): H 8.355 8.355 8.810 -0.455 RESID 98 (K): N 114.844 114.844 120.103 -5.259 RESID 98 (K): HA 4.744 4.744 4.537 0.207 RESID 98 (K): C 174.051 174.051 174.567 -0.516 RESID 98 (K): CA 54.336 54.336 55.195 -0.859 RESID 98 (K): CB 35.528 35.528 36.074 -0.546 RESID 98 (K): H 7.632 7.632 7.773 -0.141 RESID 99 (M): N 124.801 124.801 126.799 -1.998 RESID 99 (M): HA 5.017 5.017 4.763 0.254 RESID 99 (M): C 176.337 176.337 175.059 1.278 RESID 99 (M): CA 54.803 54.803 55.151 -0.347 RESID 99 (M): CB 34.646 34.646 33.935 0.711 RESID 99 (M): H 8.759 8.759 8.915 -0.156 RESID 100 (K): N 126.252 126.252 126.508 -0.256 RESID 100 (K): HA 4.376 4.376 4.353 0.023 RESID 100 (K): C 177.222 177.222 177.216 0.006 RESID 100 (K): CA 56.455 56.455 57.298 -0.843 RESID 100 (K): CB 32.429 32.429 33.162 -0.733 RESID 100 (K): H 8.602 8.602 8.112 0.490 RESID 101 (G): N 108.944 108.944 107.232 1.712 RESID 101 (G): C 173.613 173.613 174.269 -0.656 RESID 101 (G): CA 44.585 44.585 44.386 0.198 RESID 101 (G): H 8.385 8.385 7.624 0.761 RESID 102 (K): N 118.594 118.594 120.210 -1.616 RESID 102 (K): HA 4.414 4.414 4.056 0.358 RESID 102 (K): C 176.867 176.867 175.824 1.043 RESID 102 (K): CA 55.872 55.872 58.025 -2.153 RESID 102 (K): CB 33.023 33.023 32.135 0.888 RESID 102 (K): H 8.436 8.436 7.856 0.580 RESID 103 (G): N 110.581 110.581 105.638 4.943 RESID 103 (G): C 171.631 171.631 172.731 -1.100 RESID 103 (G): CA 45.920 45.920 44.161 1.758 RESID 103 (G): H 8.443 8.443 8.053 0.390 RESID 104 (S): N 113.710 113.710 116.812 -3.102 RESID 104 (S): HA 4.697 4.697 4.853 -0.156 RESID 104 (S): C 174.680 174.680 174.242 0.438 RESID 104 (S): CA 57.331 57.331 57.512 -0.181 RESID 104 (S): CB 66.178 66.178 66.072 0.106 RESID 104 (S): H 8.535 8.535 8.232 0.303 RESID 105 (C): N 118.835 118.835 122.599 -3.764 RESID 105 (C): HA 4.612 4.612 4.450 0.162 RESID 105 (C): C 176.502 176.502 175.639 0.863 RESID 105 (C): CA 57.136 57.136 59.643 -2.507 RESID 105 (C): CB 40.412 40.412 27.986 12.426 RESID 105 (C): H 10.009 10.009 8.765 1.244 RESID 106 (T): N 107.957 107.957 114.407 -6.450 RESID 106 (T): HA 4.574 4.574 3.866 0.708 RESID 106 (T): C 175.178 175.178 173.618 1.560 RESID 106 (T): CA 61.014 61.014 63.786 -2.772 RESID 106 (T): CB 68.495 68.495 68.334 0.161 RESID 106 (T): H 8.030 8.030 8.718 -0.688 RESID 107 (D): N 120.763 120.763 118.690 2.073 RESID 107 (D): HA 4.320 4.320 4.746 -0.426 RESID 107 (D): C 177.264 177.264 175.553 1.711 RESID 107 (D): CA 55.004 55.004 54.426 0.578 RESID 107 (D): CB 40.844 40.844 43.827 -2.983 RESID 107 (D): H 7.531 7.531 7.740 -0.209 RESID 108 (G): N 108.602 108.602 108.856 -0.254 RESID 108 (G): C 174.698 174.698 173.850 0.848 RESID 108 (G): CA 45.653 45.653 45.015 0.638 RESID 108 (G): H 8.591 8.591 7.957 0.634 RESID 109 (E): N 120.191 120.191 119.418 0.773 RESID 109 (E): HA 4.452 4.452 4.223 0.229 RESID 109 (E): C 176.472 176.472 175.670 0.802 RESID 109 (E): CA 55.678 55.678 56.941 -1.263 RESID 109 (E): CB 30.884 30.884 30.710 0.174 RESID 109 (E): H 8.292 8.292 7.960 0.332 RESID 110 (E): N 116.857 116.857 123.778 -6.921 RESID 110 (E): HA 4.216 4.216 4.220 -0.004 RESID 110 (E): C 176.381 176.381 174.946 1.435 RESID 110 (E): CA 57.136 57.136 57.568 -0.432 RESID 110 (E): CB 31.273 31.273 31.090 0.183 RESID 110 (E): H 9.028 9.028 8.503 0.525 RESID 111 (I): N 109.164 109.164 110.333 -1.169 RESID 111 (I): HA 4.835 4.835 4.958 -0.123 RESID 111 (I): C 176.868 176.868 174.192 2.676 RESID 111 (I): CA 59.142 59.142 58.927 0.215 RESID 111 (I): CB 43.115 43.115 41.695 1.420 RESID 111 (I): H 7.022 7.022 7.184 -0.162 RESID 112 (F): N 118.509 118.509 122.677 -4.168 RESID 112 (F): HA 5.112 5.112 4.970 0.142 RESID 112 (F): C 174.171 174.171 173.547 0.624 RESID 112 (F): CA 57.791 57.791 55.595 2.196 RESID 112 (F): CB 42.859 42.859 39.873 2.986 RESID 112 (F): H 8.605 8.605 8.016 0.589 RESID 113 (R): N 119.908 119.908 124.211 -4.303 RESID 113 (R): HA 4.772 4.772 4.427 0.345 RESID 113 (R): C 176.930 176.930 175.886 1.044 RESID 113 (R): CA 55.404 55.404 53.962 1.442 RESID 113 (R): CB 33.431 33.431 31.407 2.024 RESID 113 (R): H 9.352 9.352 7.560 1.792 RESID 114 (G): N 109.477 109.477 112.049 -2.572 RESID 114 (G): C 173.738 173.738 173.861 -0.123 RESID 114 (G): CA 44.451 44.451 45.757 -1.306 RESID 114 (G): H 8.467 8.467 8.534 -0.067 RESID 115 (N): N 119.193 119.193 119.802 -0.609 RESID 115 (N): HA 4.734 4.734 4.746 -0.012 RESID 115 (N): C 173.530 173.530 173.720 -0.190 RESID 115 (N): CA 52.733 52.733 52.878 -0.145 RESID 115 (N): CB 39.642 39.642 40.077 -0.435 RESID 115 (N): H 8.523 8.523 8.385 0.138 RESID 116 (D): N 120.602 120.602 118.655 1.947 RESID 116 (D): HA 5.083 5.083 5.188 -0.105 RESID 116 (D): C 174.030 174.030 174.717 -0.687 RESID 116 (D): CA 54.269 54.269 52.657 1.612 RESID 116 (D): CB 43.983 43.983 42.628 1.355 RESID 116 (D): H 8.098 8.098 7.884 0.214 RESID 117 (A): N 123.146 123.146 120.472 2.674 RESID 117 (A): HA 4.716 4.716 4.547 0.169 RESID 117 (A): C 175.345 175.345 176.197 -0.852 RESID 117 (A): CA 50.462 50.462 50.744 -0.282 RESID 117 (A): CB 23.145 23.145 21.313 1.832 RESID 117 (A): H 8.979 8.979 8.335 0.644 RESID 118 (E): N 115.917 115.917 116.088 -0.171 RESID 118 (E): HA 3.895 3.895 3.991 -0.096 RESID 118 (E): C 177.181 177.181 174.791 2.390 RESID 118 (E): CA 56.358 56.358 57.413 -1.056 RESID 118 (E): CB 26.752 26.752 27.311 -0.559 RESID 118 (E): H 8.829 8.829 8.735 0.094 RESID 119 (C): N 119.476 119.476 117.094 2.382 RESID 119 (C): HA 5.470 5.470 5.319 0.151 RESID 119 (C): C 174.738 174.738 174.588 0.150 RESID 119 (C): CA 56.164 56.164 57.248 -1.084 RESID 119 (C): CB 44.458 44.458 31.441 13.018 RESID 119 (C): H 8.671 8.671 8.136 0.535 RESID 120 (R): N 123.444 123.444 121.779 1.665 RESID 120 (R): HA 4.925 4.925 5.014 -0.089 RESID 120 (R): C 172.028 172.028 173.193 -1.165 RESID 120 (R): CA 53.668 53.668 53.061 0.607 RESID 120 (R): CB 31.561 31.561 30.743 0.818 RESID 120 (R): H 9.238 9.238 9.189 0.049 RESID 121 (P): HA 4.546 4.546 4.694 -0.148 RESID 121 (P): C 176.138 176.138 175.456 0.682 RESID 121 (P): CA 64.020 64.020 63.116 0.904 RESID 121 (P): CB 32.162 32.162 32.013 0.149 RESID 122 (F): N 124.392 124.392 125.482 -1.090 RESID 122 (F): HA 4.706 4.706 4.768 -0.062 RESID 122 (F): C 175.032 175.032 174.326 0.706 RESID 122 (F): CA 57.408 57.408 56.152 1.256 RESID 122 (F): CB 40.377 40.377 42.635 -2.258 RESID 122 (F): H 8.335 8.335 8.737 -0.402 RESID 123 (T): N 118.912 118.912 114.256 4.656 RESID 123 (T): HA 4.140 4.140 4.559 -0.419 RESID 123 (T): C 173.071 173.071 173.990 -0.919 RESID 123 (T): CA 60.948 60.948 60.170 0.778 RESID 123 (T): CB 69.430 69.430 69.617 -0.187 RESID 123 (T): H 8.146 8.146 7.893 0.253 N HA C CA CB H RESID 8 (S): 3.141 0.226 0.662 1.356 1.627 0.455 RESID 9 (A): 0.774 -0.011 -0.727 0.511 -1.108 0.272 RESID 10 (N): 2.639 -0.090 0.262 -0.035 2.580 -0.069 RESID 11 (L): 4.840 0.661 0.752 1.534 1.118 0.702 RESID 12 (R): -0.386 0.011 0.898 2.371 1.035 -0.043 RESID 13 (A): 1.745 -0.042 1.584 0.005 -0.393 0.233 RESID 14 (A): 1.046 -0.189 -0.208 0.967 -0.685 0.667 RESID 15 (H): 1.209 -0.365 -0.956 -0.066 1.540 -0.326 RESID 16 (A): 0.383 -0.472 1.912 1.632 -0.853 0.409 RESID 17 (A): -1.996 0.089 0.932 -0.269 1.639 0.122 RESID 18 (L): 2.003 -0.238 -0.572 1.431 0.920 -0.008 RESID 19 (L): -2.225 -0.294 1.153 -0.532 0.403 0.447 RESID 20 (E): 1.960 0.020 1.065 0.315 -0.130 -0.647 RESID 21 (N): 1.422 -0.162 0.000 0.097 1.744 0.027 RESID 22 (A): 1.305 -0.219 -0.453 0.272 -0.339 0.480 RESID 23 (R): 3.058 0.015 1.245 0.906 -0.103 -0.116 RESID 24 (F): 0.913 -0.377 -0.489 -0.155 -1.236 -0.053 RESID 25 (M): 1.695 -0.240 0.817 -1.116 -1.730 -0.732 RESID 26 (E): 0.382 -0.023 0.034 0.513 -0.014 -0.100 RESID 27 (Q): 1.823 -0.032 0.142 0.045 -0.804 -0.200 RESID 28 (F): 3.106 -0.134 0.280 0.651 0.283 0.324 RESID 29 (Y): 2.287 -0.315 2.060 -0.284 0.068 0.567 RESID 30 (A): 1.227 -0.034 -3.737 0.678 -0.426 0.327 RESID 31 (K): -0.711 -0.019 0.609 -0.035 -0.180 -0.629 RESID 32 (K): -0.102 -0.118 1.154 -0.378 -0.522 0.390 RESID 33 (G): 3.717 ----- -1.451 -0.076 ----- 0.655 RESID 34 (S): -4.072 -1.022 -0.854 -1.264 -1.231 -0.747 RESID 35 (F): -0.485 0.290 -1.660 -0.496 -0.846 0.090 RESID 36 (K): -5.234 -0.059 1.249 -0.239 -0.535 0.445 RESID 37 (L): 5.318 -0.304 0.380 2.601 1.802 0.092 RESID 38 (T): -3.772 0.075 0.948 -1.335 1.502 0.606 RESID 39 (S): -7.387 -0.401 0.237 1.881 -0.402 0.069 RESID 40 (T): 16.897 0.699 1.737 -2.056 2.651 -0.780 RESID 41 (K): 5.957 0.102 0.616 0.986 1.992 -0.224 RESID 42 (W): 2.599 0.016 -1.128 1.118 -0.595 0.022 RESID 43 (P): ----- -0.078 -1.186 -0.197 -0.356 ----- RESID 44 (E): -2.401 -0.205 -0.802 -0.241 -1.142 -0.350 RESID 45 (L): 2.743 -0.751 0.768 -1.039 -0.267 0.163 RESID 46 (P): ----- -0.013 1.624 0.293 -0.386 ----- RESID 47 (V): 0.696 0.346 -0.039 -0.537 -0.180 -0.225 RESID 48 (K): 0.846 -0.350 0.799 0.933 0.209 0.348 RESID 49 (E): 0.476 0.602 0.228 -0.570 1.679 -0.184 RESID 50 (A): -3.900 -0.101 1.262 0.020 3.090 -0.107 RESID 51 (G): 4.107 ----- -0.843 1.745 ----- 1.047 RESID 52 (G): -3.167 ----- 1.157 0.797 ----- 0.302 RESID 53 (F): 0.608 -0.443 1.428 2.109 -1.847 0.640 RESID 54 (C): -1.708 0.617 0.001 -1.042 14.878 0.774 RESID 55 (I): -3.210 0.021 -0.493 0.495 -0.537 -0.457 RESID 56 (R): 1.775 -0.109 0.709 -0.587 1.193 0.689 RESID 57 (M): 0.162 0.141 -0.225 -0.773 -1.797 0.312 RESID 58 (S): -2.852 0.771 0.641 -3.189 -0.046 0.011 RESID 59 (G): 8.421 ----- -1.698 -1.129 ----- 0.884 RESID 60 (Q): 3.421 -0.081 0.191 -0.529 -0.203 0.121 RESID 61 (A): 2.292 -0.600 -0.718 0.613 -1.839 0.177 RESID 62 (K): -3.944 -0.017 0.891 1.341 -0.236 0.251 RESID 63 (G): -0.997 ----- 0.300 -0.177 ----- -0.237 RESID 64 (I): 0.068 -0.006 0.190 0.970 -2.810 -0.739 RESID 65 (L): 6.707 0.108 2.168 -0.678 0.482 -0.069 RESID 66 (E): -3.572 -0.292 0.939 0.761 -2.983 0.127 RESID 67 (G): -2.647 ----- 0.662 0.556 ----- 1.056 RESID 68 (K): -1.996 0.642 1.335 -0.505 0.794 0.070 RESID 69 (F): -8.740 -0.128 -1.742 3.648 0.707 -0.243 RESID 70 (T): -2.680 -0.209 -0.160 1.126 -0.383 -0.025 RESID 71 (L): 5.564 -0.187 ----- 0.477 0.985 1.279 RESID 72 (K): 1.093 0.342 -2.447 0.555 2.500 1.301 RESID 73 (A): 0.861 0.275 -0.305 -0.551 -1.053 0.321 RESID 74 (V): 2.523 0.083 -0.647 0.947 -0.573 -0.003 RESID 75 (A): 3.232 0.228 -1.302 1.329 0.939 1.530 RESID 76 (L): -5.565 -0.185 0.081 0.788 -0.157 -0.495 RESID 77 (D): 0.952 -0.001 -0.933 -2.114 0.421 -0.349 RESID 78 (R): 3.751 -0.033 1.002 -1.105 0.389 0.754 RESID 79 (E): -0.868 -0.046 0.841 -0.037 -0.146 -0.375 RESID 80 (A): 1.840 -0.376 1.591 0.440 -1.448 -0.856 RESID 81 (E): -3.247 -0.070 -3.790 -0.502 1.192 -0.039 RESID 82 (P): ----- 0.488 1.106 -1.262 0.924 ----- RESID 83 (R): 0.083 0.254 0.975 -0.032 0.409 0.837 RESID 84 (V): -7.698 -0.063 -0.231 -0.824 0.175 -0.060 RESID 85 (L): -0.050 0.176 1.191 -0.447 0.291 -0.735 RESID 86 (R): -2.085 0.133 1.537 -0.579 1.422 0.691 RESID 87 (L): -0.582 0.152 0.156 0.885 1.964 0.661 RESID 88 (N): 2.383 -0.172 -0.181 -0.581 -0.763 -0.727 RESID 89 (E): -6.025 -0.919 -0.391 -0.205 -1.263 -0.742 RESID 90 (S): 3.354 0.075 -0.939 0.993 0.210 -0.259 RESID 91 (L): -3.132 -0.367 0.732 0.268 -1.926 0.979 RESID 92 (T): 1.183 -0.161 0.095 -0.051 -0.056 0.088 RESID 93 (A): -0.602 0.251 1.791 0.824 -0.495 0.491 RESID 94 (V): -3.108 0.060 0.053 -1.206 0.625 0.517 RESID 95 (V): -5.277 0.433 0.678 -1.271 0.904 0.581 RESID 96 (C): 2.572 0.499 -1.459 -3.923 15.775 0.525 RESID 97 (G): 0.576 ----- -0.684 0.831 ----- -0.455 RESID 98 (K): -5.259 0.207 -0.516 -0.859 -0.546 -0.141 RESID 99 (M): -1.998 0.254 1.278 -0.347 0.711 -0.156 RESID 100 (K): -0.256 0.023 0.006 -0.843 -0.733 0.490 RESID 101 (G): 1.712 ----- -0.656 0.198 ----- 0.761 RESID 102 (K): -1.616 0.358 1.043 -2.153 0.888 0.580 RESID 103 (G): 4.943 ----- -1.100 1.758 ----- 0.390 RESID 104 (S): -3.102 -0.156 0.438 -0.181 0.106 0.303 RESID 105 (C): -3.764 0.162 0.863 -2.507 12.426 1.244 RESID 106 (T): -6.450 0.708 1.560 -2.772 0.161 -0.688 RESID 107 (D): 2.073 -0.426 1.711 0.578 -2.983 -0.209 RESID 108 (G): -0.254 ----- 0.848 0.638 ----- 0.634 RESID 109 (E): 0.773 0.229 0.802 -1.263 0.174 0.332 RESID 110 (E): -6.921 -0.004 1.435 -0.432 0.183 0.525 RESID 111 (I): -1.169 -0.123 2.676 0.215 1.420 -0.162 RESID 112 (F): -4.168 0.142 0.624 2.196 2.986 0.589 RESID 113 (R): -4.303 0.345 1.044 1.442 2.024 1.792 RESID 114 (G): -2.572 ----- -0.123 -1.306 ----- -0.067 RESID 115 (N): -0.609 -0.012 -0.190 -0.145 -0.435 0.138 RESID 116 (D): 1.947 -0.105 -0.687 1.612 1.355 0.214 RESID 117 (A): 2.674 0.169 -0.852 -0.282 1.832 0.644 RESID 118 (E): -0.171 -0.096 2.390 -1.056 -0.559 0.094 RESID 119 (C): 2.382 0.151 0.150 -1.084 13.018 0.535 RESID 120 (R): 1.665 -0.089 -1.165 0.607 0.818 0.049 RESID 121 (P): ----- -0.148 0.682 0.904 0.149 ----- RESID 122 (F): -1.090 -0.062 0.706 1.256 -2.258 -0.402 RESID 123 (T): 4.656 -0.419 -0.919 0.778 -0.187 0.253 DATA CS_STAT_INFO N RMS: 3.609 ppm Count: 113 Average Difference: -0.056 +/- 3.625 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 128 Average Difference: -0.001 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.151 ppm Count: 116 Average Difference: -0.241 +/- 1.131 ppm DATA CS_STAT_INFO CA RMS: 1.178 ppm Count: 117 Average Difference: -0.055 +/- 1.182 ppm DATA CS_STAT_INFO CB RMS: 2.998 ppm Count: 106 Average Difference: -0.646 +/- 2.941 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 113 Average Difference: -0.186 +/- 0.527 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 7 (R): N 122.494 122.494 123.108 -0.614 RESID 7 (R): HA 4.350 4.350 4.453 -0.103 RESID 7 (R): C 177.037 177.037 175.545 1.492 RESID 7 (R): CA 56.724 56.724 56.264 0.460 RESID 7 (R): CB 30.881 30.881 31.390 -0.509 RESID 7 (R): H 8.649 8.649 8.532 0.117 RESID 8 (S): N 117.535 117.535 115.911 1.624 RESID 8 (S): HA 4.384 4.384 4.463 -0.079 RESID 8 (S): C 174.613 174.613 174.958 -0.345 RESID 8 (S): CA 59.412 59.412 58.927 0.485 RESID 8 (S): CB 63.686 63.686 63.073 0.613 RESID 8 (S): H 8.522 8.522 8.322 0.200 RESID 9 (A): N 126.336 126.336 126.829 -0.493 RESID 9 (A): HA 4.465 4.465 4.388 0.077 RESID 9 (A): C 178.349 178.349 177.148 1.201 RESID 9 (A): CA 53.067 53.067 53.465 -0.398 RESID 9 (A): CB 18.914 18.914 19.262 -0.347 RESID 9 (A): H 8.415 8.415 8.113 0.302 RESID 10 (N): N 121.438 121.438 112.555 8.883 RESID 10 (N): HA 4.686 4.686 4.646 0.040 RESID 10 (N): C 175.571 175.571 175.663 -0.092 RESID 10 (N): CA 53.247 53.247 53.168 0.079 RESID 10 (N): CB 39.125 39.125 37.100 2.025 RESID 10 (N): H 9.263 9.263 8.259 1.004 RESID 11 (L): N 125.021 125.021 120.010 5.011 RESID 11 (L): HA 3.621 3.621 2.677 0.944 RESID 11 (L): C 178.567 178.567 177.237 1.330 RESID 11 (L): CA 58.886 58.886 57.498 1.389 RESID 11 (L): CB 42.260 42.260 41.054 1.206 RESID 11 (L): H 8.560 8.560 8.105 0.455 RESID 12 (R): N 117.977 117.977 118.967 -0.990 RESID 12 (R): HA 4.134 4.134 4.071 0.063 RESID 12 (R): C 179.350 179.350 178.758 0.592 RESID 12 (R): CA 60.347 60.347 58.663 1.683 RESID 12 (R): CB 29.691 29.691 28.475 1.216 RESID 12 (R): H 8.114 8.114 8.481 -0.367 RESID 13 (A): N 123.280 123.280 121.513 1.767 RESID 13 (A): HA 4.213 4.213 4.137 0.076 RESID 13 (A): C 180.957 180.957 179.591 1.366 RESID 13 (A): CA 54.402 54.402 54.766 -0.364 RESID 13 (A): CB 17.869 17.869 18.036 -0.167 RESID 13 (A): H 7.871 7.871 8.003 -0.132 RESID 14 (A): N 122.111 122.111 120.742 1.369 RESID 14 (A): HA 3.705 3.705 3.954 -0.249 RESID 14 (A): C 178.578 178.578 179.104 -0.526 RESID 14 (A): CA 55.404 55.404 54.340 1.063 RESID 14 (A): CB 17.260 17.260 17.718 -0.458 RESID 14 (A): H 7.930 7.930 7.164 0.766 RESID 15 (H): N 118.502 118.502 117.581 0.921 RESID 15 (H): HA 3.776 3.776 4.220 -0.444 RESID 15 (H): C 176.304 176.304 176.858 -0.554 RESID 15 (H): CA 60.031 60.031 59.985 0.046 RESID 15 (H): CB 31.370 31.370 29.658 1.712 RESID 15 (H): H 8.422 8.422 8.741 -0.319 RESID 16 (A): N 120.116 120.116 119.861 0.255 RESID 16 (A): HA 3.854 3.854 4.335 -0.481 RESID 16 (A): C 180.644 180.644 178.734 1.910 RESID 16 (A): CA 55.471 55.471 53.873 1.598 RESID 16 (A): CB 17.802 17.802 18.837 -1.035 RESID 16 (A): H 7.980 7.980 7.576 0.404 RESID 17 (A): N 121.281 121.281 122.916 -1.635 RESID 17 (A): HA 4.176 4.176 4.104 0.072 RESID 17 (A): C 180.122 180.122 179.259 0.863 RESID 17 (A): CA 54.469 54.469 54.767 -0.298 RESID 17 (A): CB 20.140 20.140 18.486 1.654 RESID 17 (A): H 7.465 7.465 7.315 0.150 RESID 18 (L): N 120.262 120.262 118.384 1.878 RESID 18 (L): HA 3.807 3.807 4.057 -0.250 RESID 18 (L): C 178.766 178.766 179.360 -0.594 RESID 18 (L): CA 58.744 58.744 57.386 1.358 RESID 18 (L): CB 40.711 40.711 39.877 0.834 RESID 18 (L): H 8.468 8.468 8.469 -0.001 RESID 19 (L): N 119.078 119.078 120.617 -1.539 RESID 19 (L): HA 3.862 3.862 4.174 -0.312 RESID 19 (L): C 179.517 179.517 178.279 1.238 RESID 19 (L): CA 58.009 58.009 58.335 -0.326 RESID 19 (L): CB 41.445 41.445 41.124 0.321 RESID 19 (L): H 8.029 8.029 7.559 0.470 RESID 20 (E): N 121.499 121.499 119.715 1.784 RESID 20 (E): HA 4.027 4.027 4.016 0.011 RESID 20 (E): C 180.289 180.289 179.281 1.008 RESID 20 (E): CA 59.879 59.879 59.948 -0.069 RESID 20 (E): CB 29.290 29.290 29.392 -0.102 RESID 20 (E): H 7.895 7.895 8.531 -0.636 RESID 21 (N): N 119.066 119.066 118.231 0.835 RESID 21 (N): HA 4.538 4.538 4.691 -0.153 RESID 21 (N): C 177.368 177.368 177.060 0.308 RESID 21 (N): CA 55.872 55.872 55.951 -0.079 RESID 21 (N): CB 40.444 40.444 38.809 1.635 RESID 21 (N): H 8.373 8.373 8.441 -0.068 RESID 22 (A): N 125.274 125.274 123.818 1.456 RESID 22 (A): HA 3.773 3.773 4.041 -0.268 RESID 22 (A): C 179.402 179.402 179.949 -0.547 RESID 22 (A): CA 55.471 55.471 55.265 0.206 RESID 22 (A): CB 18.220 18.220 18.611 -0.391 RESID 22 (A): H 8.886 8.886 8.385 0.501 RESID 23 (R): N 119.945 119.945 116.665 3.280 RESID 23 (R): HA 4.197 4.197 4.239 -0.042 RESID 23 (R): C 179.726 179.726 178.549 1.177 RESID 23 (R): CA 59.812 59.812 58.752 1.060 RESID 23 (R): CB 29.691 29.691 29.767 -0.076 RESID 23 (R): H 8.168 8.168 8.326 -0.158 RESID 24 (F): N 121.222 121.222 120.567 0.655 RESID 24 (F): HA 4.367 4.367 4.396 -0.029 RESID 24 (F): C 177.410 177.410 177.932 -0.522 RESID 24 (F): CA 61.348 61.348 61.584 -0.236 RESID 24 (F): CB 37.906 37.906 39.053 -1.147 RESID 24 (F): H 7.658 7.658 7.694 -0.036 RESID 25 (M): N 120.355 120.355 118.603 1.752 RESID 25 (M): HA 4.300 4.300 4.647 -0.347 RESID 25 (M): C 179.371 179.371 178.358 1.013 RESID 25 (M): CA 55.939 55.939 55.790 0.149 RESID 25 (M): CB 29.424 29.424 31.255 -1.831 RESID 25 (M): H 8.358 8.358 9.131 -0.773 RESID 26 (E): N 120.164 120.164 120.945 -0.781 RESID 26 (E): HA 4.338 4.338 4.349 -0.011 RESID 26 (E): C 179.934 179.934 179.809 0.125 RESID 26 (E): CA 60.053 60.053 59.605 0.449 RESID 26 (E): CB 29.484 29.484 29.569 -0.085 RESID 26 (E): H 8.441 8.441 8.492 -0.051 RESID 27 (Q): N 121.309 121.309 118.486 2.823 RESID 27 (Q): HA 4.132 4.132 4.279 -0.147 RESID 27 (Q): C 178.307 178.307 178.202 0.105 RESID 27 (Q): CA 58.610 58.610 57.751 0.860 RESID 27 (Q): CB 28.088 28.088 28.731 -0.643 RESID 27 (Q): H 8.001 8.001 8.343 -0.342 RESID 28 (F): N 124.569 124.569 122.283 2.286 RESID 28 (F): HA 3.814 3.814 4.061 -0.247 RESID 28 (F): C 177.717 177.717 177.515 0.202 RESID 28 (F): CA 62.192 62.192 61.604 0.588 RESID 28 (F): CB 39.343 39.343 39.017 0.326 RESID 28 (F): H 8.760 8.760 8.380 0.380 RESID 29 (Y): N 121.726 121.726 119.684 2.042 RESID 29 (Y): HA 3.795 3.795 4.226 -0.431 RESID 29 (Y): C 179.079 179.079 176.735 2.344 RESID 29 (Y): CA 60.948 60.948 61.010 -0.062 RESID 29 (Y): CB 38.707 38.707 38.713 -0.006 RESID 29 (Y): H 8.956 8.956 8.600 0.356 RESID 30 (A): N 121.142 121.142 120.138 1.004 RESID 30 (A): HA 4.048 4.048 4.105 -0.057 RESID 30 (A): C 174.781 174.781 178.508 -3.727 RESID 30 (A): CA 54.870 54.870 54.182 0.688 RESID 30 (A): CB 17.869 17.869 18.285 -0.416 RESID 30 (A): H 8.063 8.063 7.728 0.335 RESID 31 (K): N 114.745 114.745 115.785 -1.040 RESID 31 (K): HA 4.188 4.188 4.229 -0.041 RESID 31 (K): C 177.744 177.744 177.264 0.480 RESID 31 (K): CA 57.408 57.408 57.520 -0.112 RESID 31 (K): CB 33.175 33.175 33.409 -0.234 RESID 31 (K): H 7.172 7.172 7.982 -0.810 RESID 32 (K): N 117.388 117.388 117.235 0.153 RESID 32 (K): HA 4.113 4.113 4.250 -0.137 RESID 32 (K): C 177.747 177.747 176.739 1.008 RESID 32 (K): CA 55.805 55.805 56.265 -0.460 RESID 32 (K): CB 33.898 33.898 34.379 -0.481 RESID 32 (K): H 8.154 8.154 7.736 0.418 RESID 33 (G): N 109.017 109.017 106.281 2.736 RESID 33 (G): C 171.798 171.798 173.493 -1.695 RESID 33 (G): CA 44.651 44.651 44.852 -0.202 RESID 33 (G): H 8.945 8.945 8.339 0.606 RESID 34 (S): N 110.165 110.165 114.329 -4.164 RESID 34 (S): HA 4.136 4.136 5.137 -1.001 RESID 34 (S): C 172.862 172.862 173.021 -0.159 RESID 34 (S): CA 56.673 56.673 57.709 -1.036 RESID 34 (S): CB 64.621 64.621 64.968 -0.347 RESID 34 (S): H 6.756 6.756 7.640 -0.884 RESID 35 (F): N 121.132 121.132 119.305 1.827 RESID 35 (F): HA 5.114 5.114 4.843 0.271 RESID 35 (F): C 172.888 172.888 175.634 -2.746 RESID 35 (F): CA 59.260 59.260 58.419 0.841 RESID 35 (F): CB 40.488 40.488 40.529 -0.041 RESID 35 (F): H 9.403 9.403 8.700 0.703 RESID 36 (K): N 114.841 114.841 119.763 -4.922 RESID 36 (K): HA 4.384 4.384 4.447 -0.063 RESID 36 (K): C 177.118 177.118 177.008 0.110 RESID 36 (K): CA 56.272 56.272 57.312 -1.040 RESID 36 (K): CB 33.097 33.097 33.537 -0.440 RESID 36 (K): H 8.536 8.536 8.194 0.342 RESID 37 (L): N 124.789 124.789 117.332 7.457 RESID 37 (L): HA 4.450 4.450 4.825 -0.375 RESID 37 (L): C 177.535 177.535 176.739 0.796 RESID 37 (L): CA 57.742 57.742 55.053 2.689 RESID 37 (L): CB 44.251 44.251 42.968 1.283 RESID 37 (L): H 8.503 8.503 8.436 0.067 RESID 38 (T): N 108.556 108.556 113.170 -4.614 RESID 38 (T): HA 4.619 4.619 4.652 -0.033 RESID 38 (T): C 173.947 173.947 173.019 0.928 RESID 38 (T): CA 58.944 58.944 60.127 -1.183 RESID 38 (T): CB 71.818 71.818 71.072 0.746 RESID 38 (T): H 8.189 8.189 7.594 0.595 RESID 39 (S): N 110.757 110.757 121.313 -10.556 RESID 39 (S): HA 4.057 4.057 4.338 -0.281 RESID 39 (S): C 174.904 174.904 174.708 0.196 RESID 39 (S): CA 60.938 60.938 59.838 1.100 RESID 39 (S): CB 63.218 63.218 63.070 0.148 RESID 39 (S): H 8.590 8.590 8.555 0.035 RESID 40 (T): N 129.807 129.807 113.196 16.611 RESID 40 (T): HA 4.453 4.453 3.728 0.725 RESID 40 (T): C 174.928 174.928 173.139 1.789 RESID 40 (T): CA 60.351 60.351 63.055 -2.704 RESID 40 (T): CB 69.910 69.910 67.524 2.386 RESID 40 (T): H 7.570 7.570 8.293 -0.723 RESID 41 (K): N 125.614 125.614 119.633 5.981 RESID 41 (K): HA 4.712 4.712 4.598 0.114 RESID 41 (K): C 174.907 174.907 174.201 0.706 RESID 41 (K): CA 55.738 55.738 54.778 0.960 RESID 41 (K): CB 37.042 37.042 35.967 1.075 RESID 41 (K): H 7.425 7.425 7.758 -0.333 RESID 42 (W): N 124.827 124.827 122.906 1.921 RESID 42 (W): HA 5.102 5.102 5.112 -0.010 RESID 42 (W): C 173.384 173.384 174.514 -1.130 RESID 42 (W): CA 54.402 54.402 52.928 1.474 RESID 42 (W): CB 29.891 29.891 29.953 -0.062 RESID 42 (W): H 8.590 8.590 8.664 -0.074 RESID 43 (P): HA 4.447 4.447 4.472 -0.025 RESID 43 (P): C 174.990 174.990 176.102 -1.112 RESID 43 (P): CA 62.551 62.551 62.744 -0.193 RESID 43 (P): CB 32.095 32.095 32.292 -0.197 RESID 44 (E): N 120.080 120.080 122.060 -1.980 RESID 44 (E): HA 3.965 3.965 4.133 -0.168 RESID 44 (E): C 175.699 175.699 176.410 -0.711 RESID 44 (E): CA 56.206 56.206 56.349 -0.143 RESID 44 (E): CB 29.582 29.582 30.664 -1.082 RESID 44 (E): H 8.134 8.134 8.409 -0.275 RESID 45 (L): N 125.972 125.972 123.511 2.461 RESID 45 (L): HA 3.963 3.963 4.665 -0.702 RESID 45 (L): C 176.242 176.242 175.534 0.708 RESID 45 (L): CA 51.731 51.731 52.749 -1.018 RESID 45 (L): CB 41.312 41.312 41.584 -0.272 RESID 45 (L): H 8.363 8.363 8.126 0.237 RESID 46 (P): HA 4.174 4.174 4.189 -0.015 RESID 46 (P): C 177.702 177.702 176.165 1.537 RESID 46 (P): CA 63.820 63.820 63.512 0.308 RESID 46 (P): CB 31.561 31.561 32.151 -0.590 RESID 47 (V): N 119.474 119.474 119.399 0.075 RESID 47 (V): HA 4.235 4.235 3.872 0.363 RESID 47 (V): C 175.178 175.178 175.420 -0.242 RESID 47 (V): CA 62.016 62.016 62.451 -0.435 RESID 47 (V): CB 32.148 32.148 32.655 -0.507 RESID 47 (V): H 7.836 7.836 8.034 -0.198 RESID 48 (K): N 124.385 124.385 123.924 0.461 RESID 48 (K): HA 4.309 4.309 4.700 -0.391 RESID 48 (K): C 176.534 176.534 175.322 1.212 RESID 48 (K): CA 57.141 57.141 55.783 1.358 RESID 48 (K): CB 33.832 33.832 33.660 0.172 RESID 48 (K): H 8.638 8.638 8.357 0.281 RESID 49 (E): N 118.262 118.262 117.698 0.564 RESID 49 (E): HA 5.231 5.231 4.630 0.601 RESID 49 (E): C 174.552 174.552 174.173 0.379 RESID 49 (E): CA 55.271 55.271 55.911 -0.640 RESID 49 (E): CB 33.297 33.297 32.396 0.901 RESID 49 (E): H 7.473 7.473 7.560 -0.087 RESID 50 (A): N 124.186 124.186 128.319 -4.133 RESID 50 (A): HA 4.451 4.451 4.521 -0.070 RESID 50 (A): C 177.890 177.890 176.680 1.210 RESID 50 (A): CA 53.133 53.133 53.213 -0.080 RESID 50 (A): CB 23.613 23.613 20.472 3.141 RESID 50 (A): H 8.902 8.902 8.997 -0.095 RESID 51 (G): N 109.041 109.041 104.752 4.289 RESID 51 (G): C 173.759 173.759 174.587 -0.828 RESID 51 (G): CA 47.657 47.657 45.991 1.666 RESID 51 (G): H 9.113 9.113 8.073 1.040 RESID 52 (G): N 104.272 104.272 106.981 -2.709 RESID 52 (G): C 174.156 174.156 173.095 1.061 RESID 52 (G): CA 45.520 45.520 44.693 0.827 RESID 52 (G): H 8.873 8.873 8.655 0.218 RESID 53 (F): N 120.324 120.324 119.341 0.983 RESID 53 (F): HA 5.157 5.157 5.447 -0.290 RESID 53 (F): C 175.574 175.574 174.307 1.267 RESID 53 (F): CA 56.940 56.940 54.917 2.023 RESID 53 (F): CB 41.379 41.379 43.114 -1.735 RESID 53 (F): H 8.278 8.278 7.572 0.706 RESID 54 (C): N 116.465 116.465 117.841 -1.376 RESID 54 (C): HA 5.660 5.660 5.064 0.596 RESID 54 (C): C 173.092 173.092 173.347 -0.255 RESID 54 (C): CA 54.997 54.997 56.004 -1.007 RESID 54 (C): CB 44.496 44.496 29.139 15.357 RESID 54 (C): H 9.911 9.911 9.247 0.664 RESID 55 (I): N 119.910 119.910 123.253 -3.343 RESID 55 (I): HA 5.311 5.311 5.336 -0.025 RESID 55 (I): C 175.366 175.366 175.953 -0.587 RESID 55 (I): CA 60.480 60.480 60.049 0.431 RESID 55 (I): CB 40.699 40.699 41.150 -0.451 RESID 55 (I): H 7.971 7.971 8.359 -0.388 RESID 56 (R): N 122.445 122.445 120.920 1.525 RESID 56 (R): HA 4.621 4.621 4.743 -0.122 RESID 56 (R): C 174.948 174.948 174.362 0.586 RESID 56 (R): CA 53.467 53.467 53.934 -0.467 RESID 56 (R): CB 36.410 36.410 35.197 1.213 RESID 56 (R): H 8.927 8.927 8.402 0.525 RESID 57 (M): N 119.875 119.875 120.313 -0.438 RESID 57 (M): HA 4.574 4.574 4.406 0.168 RESID 57 (M): C 175.845 175.845 176.046 -0.201 RESID 57 (M): CA 55.204 55.204 56.300 -1.096 RESID 57 (M): CB 32.162 32.162 33.935 -1.773 RESID 57 (M): H 9.022 9.022 8.751 0.271 RESID 58 (S): N 114.338 114.338 117.072 -2.734 RESID 58 (S): HA 5.138 5.138 4.398 0.740 RESID 58 (S): C 175.866 175.866 175.143 0.723 RESID 58 (S): CA 56.084 56.084 59.869 -3.785 RESID 58 (S): CB 63.977 63.977 64.159 -0.182 RESID 58 (S): H 8.559 8.559 8.600 -0.041 RESID 59 (G): N 116.880 116.880 108.080 8.800 RESID 59 (G): C 172.257 172.257 173.859 -1.602 RESID 59 (G): CA 43.702 43.702 45.201 -1.499 RESID 59 (G): H 8.919 8.919 8.169 0.750 RESID 60 (Q): N 121.745 121.745 119.560 2.185 RESID 60 (Q): HA 4.391 4.391 4.487 -0.096 RESID 60 (Q): C 177.222 177.222 177.332 -0.110 RESID 60 (Q): CA 56.005 56.005 56.414 -0.409 RESID 60 (Q): CB 28.842 28.842 29.865 -1.023 RESID 60 (Q): H 8.575 8.575 8.424 0.151 RESID 61 (A): N 128.305 128.305 127.522 0.783 RESID 61 (A): HA 3.399 3.399 4.055 -0.656 RESID 61 (A): C 178.704 178.704 179.256 -0.552 RESID 61 (A): CA 55.289 55.289 54.781 0.508 RESID 61 (A): CB 15.932 15.932 18.029 -2.097 RESID 61 (A): H 8.576 8.576 8.467 0.109 RESID 62 (K): N 114.337 114.337 118.178 -3.841 RESID 62 (K): HA 4.176 4.176 4.236 -0.060 RESID 62 (K): C 177.327 177.327 176.983 0.344 RESID 62 (K): CA 58.076 58.076 57.314 0.762 RESID 62 (K): CB 32.295 32.295 32.587 -0.292 RESID 62 (K): H 8.272 8.272 8.106 0.166 RESID 63 (G): N 107.059 107.059 109.005 -1.946 RESID 63 (G): C 173.759 173.759 172.696 1.063 RESID 63 (G): CA 44.785 44.785 44.462 0.323 RESID 63 (G): H 7.813 7.813 8.223 -0.410 RESID 64 (I): N 122.496 122.496 121.556 0.940 RESID 64 (I): HA 4.456 4.456 4.440 0.016 RESID 64 (I): C 176.033 176.033 176.328 -0.295 RESID 64 (I): CA 58.543 58.543 57.844 0.699 RESID 64 (I): CB 37.972 37.972 40.542 -2.570 RESID 64 (I): H 7.256 7.256 7.601 -0.345 RESID 65 (L): N 128.858 128.858 122.635 6.223 RESID 65 (L): HA 4.253 4.253 4.163 0.090 RESID 65 (L): C 178.203 178.203 176.009 2.194 RESID 65 (L): CA 55.538 55.538 56.166 -0.628 RESID 65 (L): CB 42.536 42.536 42.031 0.505 RESID 65 (L): H 8.417 8.417 8.455 -0.038 RESID 66 (E): N 119.109 119.109 123.680 -4.571 RESID 66 (E): HA 4.241 4.241 4.525 -0.284 RESID 66 (E): C 177.436 177.436 176.524 0.912 RESID 66 (E): CA 57.258 57.258 56.122 1.136 RESID 66 (E): CB 29.099 29.099 31.378 -2.279 RESID 66 (E): H 8.590 8.590 8.394 0.196 RESID 67 (G): N 108.490 108.490 112.307 -3.817 RESID 67 (G): C 173.551 173.551 173.833 -0.282 RESID 67 (G): CA 46.121 46.121 45.885 0.236 RESID 67 (G): H 9.498 9.498 8.881 0.617 RESID 68 (K): N 117.773 117.773 117.480 0.293 RESID 68 (K): HA 4.796 4.796 4.052 0.744 RESID 68 (K): C 175.637 175.637 174.332 1.305 RESID 68 (K): CA 54.269 54.269 54.391 -0.122 RESID 68 (K): CB 35.702 35.702 34.513 1.189 RESID 68 (K): H 7.604 7.604 7.558 0.046 RESID 69 (F): N 114.518 114.518 121.860 -7.342 RESID 69 (F): HA 4.472 4.472 4.541 -0.069 RESID 69 (F): C 172.591 172.591 174.719 -2.128 RESID 69 (F): CA 59.078 59.078 55.246 3.832 RESID 69 (F): CB 40.377 40.377 39.682 0.695 RESID 69 (F): H 8.439 8.439 7.933 0.506 RESID 70 (T): N 115.260 115.260 117.861 -2.601 RESID 70 (T): HA 4.602 4.602 4.798 -0.196 RESID 70 (T): C 172.508 172.508 172.668 -0.160 RESID 70 (T): CA 62.484 62.484 61.727 0.757 RESID 70 (T): CB 71.367 71.367 71.958 -0.591 RESID 70 (T): H 8.474 8.474 8.537 -0.063 RESID 71 (L): N 128.144 128.144 122.070 6.074 RESID 71 (L): HA 4.508 4.508 4.742 -0.234 RESID 71 (L): CA 53.935 53.935 53.417 0.518 RESID 71 (L): CB 46.855 46.855 46.154 0.701 RESID 71 (L): H 9.284 9.284 8.050 1.234 RESID 72 (K): N 122.603 122.603 120.255 2.348 RESID 72 (K): HA 5.388 5.388 5.055 0.333 RESID 72 (K): C 171.972 171.972 174.321 -2.349 RESID 72 (K): CA 54.402 54.402 53.786 0.616 RESID 72 (K): CB 38.592 38.592 36.298 2.294 RESID 72 (K): H 9.123 9.123 7.807 1.316 RESID 73 (A): N 128.927 128.927 127.347 1.580 RESID 73 (A): HA 5.851 5.851 5.520 0.331 RESID 73 (A): C 175.324 175.324 175.521 -0.197 RESID 73 (A): CA 49.126 49.126 49.710 -0.584 RESID 73 (A): CB 21.476 21.476 22.717 -1.241 RESID 73 (A): H 9.178 9.178 8.877 0.301 RESID 74 (V): N 123.425 123.425 120.866 2.559 RESID 74 (V): HA 4.139 4.139 4.009 0.130 RESID 74 (V): C 173.425 173.425 174.259 -0.834 RESID 74 (V): CA 60.850 60.850 59.925 0.925 RESID 74 (V): CB 35.768 35.768 36.292 -0.524 RESID 74 (V): H 8.727 8.727 8.838 -0.111 RESID 75 (A): N 130.762 130.762 127.792 2.970 RESID 75 (A): HA 3.658 3.658 3.603 0.055 RESID 75 (A): C 177.327 177.327 178.792 -1.465 RESID 75 (A): CA 53.200 53.200 52.191 1.009 RESID 75 (A): CB 19.606 19.606 18.884 0.722 RESID 75 (A): H 9.164 9.164 7.544 1.620 RESID 76 (L): N 119.175 119.175 123.918 -4.743 RESID 76 (L): HA 3.794 3.794 4.021 -0.227 RESID 76 (L): C 178.036 178.036 177.884 0.152 RESID 76 (L): CA 58.276 58.276 57.414 0.862 RESID 76 (L): CB 41.846 41.846 41.997 -0.151 RESID 76 (L): H 8.269 8.269 8.861 -0.592 RESID 77 (D): N 115.777 115.777 115.290 0.487 RESID 77 (D): HA 4.796 4.796 4.782 0.014 RESID 77 (D): C 176.012 176.012 176.832 -0.820 RESID 77 (D): CA 51.731 51.731 53.894 -2.163 RESID 77 (D): CB 40.176 40.176 40.318 -0.142 RESID 77 (D): H 7.715 7.715 8.233 -0.518 RESID 78 (R): N 122.846 122.846 119.723 3.123 RESID 78 (R): HA 4.083 4.083 4.108 -0.025 RESID 78 (R): C 177.869 177.869 176.893 0.976 RESID 78 (R): CA 57.408 57.408 58.235 -0.827 RESID 78 (R): CB 29.624 29.624 29.090 0.534 RESID 78 (R): H 8.408 8.408 7.427 0.981 RESID 79 (E): N 118.091 118.091 118.842 -0.751 RESID 79 (E): HA 4.019 4.019 4.040 -0.021 RESID 79 (E): C 177.930 177.930 177.127 0.803 RESID 79 (E): CA 58.324 58.324 58.419 -0.095 RESID 79 (E): CB 29.134 29.134 29.205 -0.071 RESID 79 (E): H 7.888 7.888 8.313 -0.425 RESID 80 (A): N 120.528 120.528 118.725 1.803 RESID 80 (A): HA 4.102 4.102 4.424 -0.322 RESID 80 (A): C 178.142 178.142 176.567 1.575 RESID 80 (A): CA 53.067 53.067 52.861 0.206 RESID 80 (A): CB 19.272 19.272 20.649 -1.377 RESID 80 (A): H 7.175 7.175 8.024 -0.849 RESID 81 (E): N 115.377 115.377 117.253 -1.876 RESID 81 (E): HA 4.762 4.762 4.834 -0.072 RESID 81 (E): C 171.047 171.047 174.869 -3.822 RESID 81 (E): CA 52.198 52.198 52.762 -0.564 RESID 81 (E): CB 30.693 30.693 29.268 1.425 RESID 81 (E): H 7.457 7.457 7.515 -0.058 RESID 82 (P): HA 4.697 4.697 4.157 0.540 RESID 82 (P): C 177.636 177.636 176.833 0.803 RESID 82 (P): CA 62.591 62.591 63.713 -1.122 RESID 82 (P): CB 32.832 32.832 32.004 0.828 RESID 83 (R): N 118.488 118.488 117.476 1.012 RESID 83 (R): HA 4.574 4.574 4.505 0.069 RESID 83 (R): C 176.870 176.870 175.688 1.182 RESID 83 (R): CA 57.044 57.044 57.257 -0.213 RESID 83 (R): CB 31.176 31.176 30.559 0.617 RESID 83 (R): H 8.554 8.554 8.136 0.418 RESID 84 (V): N 111.376 111.376 119.849 -8.473 RESID 84 (V): HA 5.027 5.027 5.089 -0.062 RESID 84 (V): C 174.302 174.302 174.489 -0.187 RESID 84 (V): CA 58.543 58.543 60.472 -1.929 RESID 84 (V): CB 34.690 34.690 34.896 -0.206 RESID 84 (V): H 8.304 8.304 8.400 -0.096 RESID 85 (L): N 122.000 122.000 121.659 0.341 RESID 85 (L): HA 5.328 5.328 5.177 0.151 RESID 85 (L): C 175.491 175.491 174.217 1.274 RESID 85 (L): CA 52.866 52.866 53.282 -0.416 RESID 85 (L): CB 47.122 47.122 46.990 0.132 RESID 85 (L): H 8.095 8.095 8.793 -0.698 RESID 86 (R): N 119.409 119.409 121.433 -2.024 RESID 86 (R): HA 5.470 5.470 5.276 0.194 RESID 86 (R): C 174.928 174.928 173.365 1.563 RESID 86 (R): CA 54.202 54.202 54.856 -0.654 RESID 86 (R): CB 35.635 35.635 34.233 1.401 RESID 86 (R): H 8.851 8.851 8.191 0.660 RESID 87 (L): N 122.550 122.550 123.835 -1.285 RESID 87 (L): HA 5.074 5.074 5.069 0.005 RESID 87 (L): C 174.406 174.406 174.266 0.140 RESID 87 (L): CA 55.004 55.004 53.887 1.117 RESID 87 (L): CB 48.124 48.124 46.429 1.695 RESID 87 (L): H 8.798 8.798 8.112 0.686 RESID 88 (N): N 125.347 125.347 123.452 1.895 RESID 88 (N): HA 5.423 5.423 5.374 0.049 RESID 88 (N): C 176.576 176.576 176.855 -0.279 RESID 88 (N): CA 50.863 50.863 51.224 -0.360 RESID 88 (N): CB 40.577 40.577 39.923 0.654 RESID 88 (N): H 7.376 7.376 8.237 -0.861 RESID 89 (E): N 114.953 114.953 118.757 -3.804 RESID 89 (E): HA 3.396 3.396 4.301 -0.905 RESID 89 (E): C 176.684 176.684 177.125 -0.441 RESID 89 (E): CA 58.540 58.540 58.799 -0.259 RESID 89 (E): CB 27.870 27.870 29.076 -1.206 RESID 89 (E): H 7.586 7.586 8.393 -0.807 RESID 90 (S): N 117.110 117.110 113.613 3.497 RESID 90 (S): HA 4.442 4.442 4.391 0.051 RESID 90 (S): C 174.051 174.051 174.165 -0.114 RESID 90 (S): CA 58.895 58.895 58.154 0.741 RESID 90 (S): CB 63.886 63.886 63.302 0.584 RESID 90 (S): H 7.385 7.385 7.667 -0.282 RESID 91 (L): N 116.559 116.559 117.710 -1.151 RESID 91 (L): HA 3.697 3.697 4.014 -0.317 RESID 91 (L): C 175.825 175.825 175.771 0.054 RESID 91 (L): CA 56.042 56.042 55.912 0.130 RESID 91 (L): CB 37.705 37.705 39.114 -1.409 RESID 91 (L): H 8.704 8.704 7.869 0.835 RESID 92 (T): N 115.529 115.529 115.982 -0.453 RESID 92 (T): HA 4.254 4.254 4.408 -0.154 RESID 92 (T): C 173.425 173.425 173.014 0.411 RESID 92 (T): CA 62.617 62.617 63.082 -0.465 RESID 92 (T): CB 69.096 69.096 69.752 -0.656 RESID 92 (T): H 7.704 7.704 8.472 -0.768 RESID 93 (A): N 130.459 130.459 130.575 -0.116 RESID 93 (A): HA 5.687 5.687 5.456 0.231 RESID 93 (A): C 177.201 177.201 175.431 1.770 RESID 93 (A): CA 50.262 50.262 49.308 0.954 RESID 93 (A): CB 21.810 21.810 22.279 -0.469 RESID 93 (A): H 9.002 9.002 8.481 0.521 RESID 94 (V): N 117.872 117.872 120.789 -2.917 RESID 94 (V): HA 4.904 4.904 4.869 0.035 RESID 94 (V): C 173.613 173.613 173.598 0.015 RESID 94 (V): CA 59.679 59.679 60.924 -1.245 RESID 94 (V): CB 36.036 36.036 35.385 0.652 RESID 94 (V): H 8.833 8.833 8.322 0.511 RESID 95 (V): N 121.842 121.842 127.123 -5.281 RESID 95 (V): HA 5.253 5.253 4.807 0.446 RESID 95 (V): C 174.552 174.552 173.878 0.674 RESID 95 (V): CA 57.942 57.942 59.264 -1.322 RESID 95 (V): CB 34.900 34.900 34.034 0.866 RESID 95 (V): H 9.286 9.286 8.773 0.513 RESID 96 (C): N 126.839 126.839 124.327 2.512 RESID 96 (C): HA 5.423 5.423 5.010 0.413 RESID 96 (C): C 174.135 174.135 175.597 -1.462 RESID 96 (C): CA 54.269 54.269 58.131 -3.862 RESID 96 (C): CB 46.455 46.455 30.709 15.745 RESID 96 (C): H 9.452 9.452 8.939 0.513 RESID 97 (G): N 109.718 109.718 108.293 1.425 RESID 97 (G): C 172.639 172.639 172.754 -0.115 RESID 97 (G): CA 46.388 46.388 45.211 1.177 RESID 97 (G): H 8.355 8.355 8.778 -0.423 RESID 98 (K): N 114.844 114.844 119.427 -4.583 RESID 98 (K): HA 4.744 4.744 4.561 0.183 RESID 98 (K): C 174.051 174.051 174.388 -0.337 RESID 98 (K): CA 54.336 54.336 55.370 -1.034 RESID 98 (K): CB 35.528 35.528 35.503 0.025 RESID 98 (K): H 7.632 7.632 7.605 0.027 RESID 99 (M): N 124.801 124.801 127.193 -2.392 RESID 99 (M): HA 5.017 5.017 4.695 0.322 RESID 99 (M): C 176.337 176.337 174.324 2.013 RESID 99 (M): CA 54.803 54.803 55.239 -0.436 RESID 99 (M): CB 34.646 34.646 33.402 1.244 RESID 99 (M): H 8.759 8.759 8.674 0.085 RESID 100 (K): N 126.252 126.252 124.067 2.185 RESID 100 (K): HA 4.376 4.376 4.376 -0.000 RESID 100 (K): C 177.222 177.222 177.362 -0.140 RESID 100 (K): CA 56.455 56.455 57.173 -0.718 RESID 100 (K): CB 32.429 32.429 33.207 -0.778 RESID 100 (K): H 8.602 8.602 8.049 0.553 RESID 101 (G): N 108.944 108.944 106.756 2.188 RESID 101 (G): C 173.613 173.613 174.210 -0.597 RESID 101 (G): CA 44.585 44.585 44.488 0.097 RESID 101 (G): H 8.385 8.385 7.587 0.798 RESID 102 (K): N 118.594 118.594 120.080 -1.486 RESID 102 (K): HA 4.414 4.414 3.890 0.524 RESID 102 (K): C 176.867 176.867 176.901 -0.034 RESID 102 (K): CA 55.872 55.872 58.038 -2.166 RESID 102 (K): CB 33.023 33.023 31.619 1.404 RESID 102 (K): H 8.436 8.436 7.826 0.610 RESID 103 (G): N 110.581 110.581 108.461 2.120 RESID 103 (G): C 171.631 171.631 171.839 -0.208 RESID 103 (G): CA 45.920 45.920 44.765 1.155 RESID 103 (G): H 8.443 8.443 7.729 0.714 RESID 104 (S): N 113.710 113.710 115.167 -1.457 RESID 104 (S): HA 4.697 4.697 4.871 -0.174 RESID 104 (S): C 174.680 174.680 174.224 0.456 RESID 104 (S): CA 57.331 57.331 56.654 0.677 RESID 104 (S): CB 66.178 66.178 67.069 -0.891 RESID 104 (S): H 8.535 8.535 7.934 0.601 RESID 105 (C): N 118.835 118.835 121.118 -2.283 RESID 105 (C): HA 4.612 4.612 4.379 0.233 RESID 105 (C): C 176.502 176.502 176.095 0.407 RESID 105 (C): CA 57.136 57.136 60.201 -3.065 RESID 105 (C): CB 40.412 40.412 27.322 13.091 RESID 105 (C): H 10.009 10.009 8.842 1.167 RESID 106 (T): N 107.957 107.957 113.074 -5.117 RESID 106 (T): HA 4.574 4.574 3.841 0.733 RESID 106 (T): C 175.178 175.178 173.525 1.653 RESID 106 (T): CA 61.014 61.014 64.267 -3.253 RESID 106 (T): CB 68.495 68.495 67.764 0.731 RESID 106 (T): H 8.030 8.030 8.887 -0.857 RESID 107 (D): N 120.763 120.763 118.776 1.987 RESID 107 (D): HA 4.320 4.320 4.703 -0.383 RESID 107 (D): C 177.264 177.264 175.883 1.381 RESID 107 (D): CA 55.004 55.004 54.776 0.228 RESID 107 (D): CB 40.844 40.844 44.055 -3.211 RESID 107 (D): H 7.531 7.531 7.881 -0.350 RESID 108 (G): N 108.602 108.602 109.724 -1.122 RESID 108 (G): C 174.698 174.698 173.236 1.462 RESID 108 (G): CA 45.653 45.653 45.182 0.471 RESID 108 (G): H 8.591 8.591 8.003 0.588 RESID 109 (E): N 120.191 120.191 119.407 0.784 RESID 109 (E): HA 4.452 4.452 4.297 0.155 RESID 109 (E): C 176.472 176.472 175.499 0.973 RESID 109 (E): CA 55.678 55.678 56.803 -1.125 RESID 109 (E): CB 30.884 30.884 30.240 0.644 RESID 109 (E): H 8.292 8.292 7.847 0.445 RESID 110 (E): N 116.857 116.857 119.383 -2.526 RESID 110 (E): HA 4.216 4.216 4.355 -0.139 RESID 110 (E): C 176.381 176.381 174.771 1.610 RESID 110 (E): CA 57.136 57.136 56.168 0.968 RESID 110 (E): CB 31.273 31.273 31.327 -0.054 RESID 110 (E): H 9.028 9.028 8.473 0.555 RESID 111 (I): N 109.164 109.164 113.330 -4.166 RESID 111 (I): HA 4.835 4.835 4.913 -0.078 RESID 111 (I): C 176.868 176.868 173.944 2.924 RESID 111 (I): CA 59.142 59.142 59.660 -0.518 RESID 111 (I): CB 43.115 43.115 41.797 1.317 RESID 111 (I): H 7.022 7.022 7.204 -0.182 RESID 112 (F): N 118.509 118.509 122.714 -4.205 RESID 112 (F): HA 5.112 5.112 4.979 0.133 RESID 112 (F): C 174.171 174.171 173.573 0.598 RESID 112 (F): CA 57.791 57.791 55.601 2.190 RESID 112 (F): CB 42.859 42.859 40.007 2.852 RESID 112 (F): H 8.605 8.605 8.002 0.603 RESID 113 (R): N 119.908 119.908 124.215 -4.307 RESID 113 (R): HA 4.772 4.772 4.424 0.348 RESID 113 (R): C 176.930 176.930 175.883 1.047 RESID 113 (R): CA 55.404 55.404 53.974 1.430 RESID 113 (R): CB 33.431 33.431 31.369 2.062 RESID 113 (R): H 9.352 9.352 7.587 1.765 RESID 114 (G): N 109.477 109.477 112.511 -3.034 RESID 114 (G): C 173.738 173.738 173.942 -0.204 RESID 114 (G): CA 44.451 44.451 45.775 -1.324 RESID 114 (G): H 8.467 8.467 8.496 -0.029 RESID 115 (N): N 119.193 119.193 120.408 -1.215 RESID 115 (N): HA 4.734 4.734 4.768 -0.034 RESID 115 (N): C 173.530 173.530 173.825 -0.295 RESID 115 (N): CA 52.733 52.733 52.960 -0.227 RESID 115 (N): CB 39.642 39.642 40.216 -0.574 RESID 115 (N): H 8.523 8.523 8.433 0.090 RESID 116 (D): N 120.602 120.602 119.448 1.154 RESID 116 (D): HA 5.083 5.083 5.110 -0.027 RESID 116 (D): C 174.030 174.030 174.704 -0.674 RESID 116 (D): CA 54.269 54.269 52.700 1.569 RESID 116 (D): CB 43.983 43.983 42.426 1.557 RESID 116 (D): H 8.098 8.098 7.877 0.221 RESID 117 (A): N 123.146 123.146 120.787 2.359 RESID 117 (A): HA 4.716 4.716 4.536 0.180 RESID 117 (A): C 175.345 175.345 176.182 -0.837 RESID 117 (A): CA 50.462 50.462 50.680 -0.218 RESID 117 (A): CB 23.145 23.145 21.311 1.834 RESID 117 (A): H 8.979 8.979 8.437 0.542 RESID 118 (E): N 115.917 115.917 115.995 -0.078 RESID 118 (E): HA 3.895 3.895 4.001 -0.106 RESID 118 (E): C 177.181 177.181 174.768 2.413 RESID 118 (E): CA 56.358 56.358 57.409 -1.051 RESID 118 (E): CB 26.752 26.752 27.356 -0.604 RESID 118 (E): H 8.829 8.829 8.740 0.089 RESID 119 (C): N 119.476 119.476 116.946 2.530 RESID 119 (C): HA 5.470 5.470 5.396 0.074 RESID 119 (C): C 174.738 174.738 174.608 0.130 RESID 119 (C): CA 56.164 56.164 57.212 -1.048 RESID 119 (C): CB 44.458 44.458 31.469 12.989 RESID 119 (C): H 8.671 8.671 8.129 0.542 RESID 120 (R): N 123.444 123.444 121.724 1.720 RESID 120 (R): HA 4.925 4.925 5.026 -0.101 RESID 120 (R): C 172.028 172.028 173.200 -1.172 RESID 120 (R): CA 53.668 53.668 53.066 0.602 RESID 120 (R): CB 31.561 31.561 30.713 0.848 RESID 120 (R): H 9.238 9.238 9.224 0.014 RESID 121 (P): HA 4.546 4.546 4.710 -0.164 RESID 121 (P): C 176.138 176.138 175.464 0.674 RESID 121 (P): CA 64.020 64.020 63.127 0.893 RESID 121 (P): CB 32.162 32.162 32.014 0.148 RESID 122 (F): N 124.392 124.392 124.627 -0.235 RESID 122 (F): HA 4.706 4.706 4.815 -0.109 RESID 122 (F): C 175.032 175.032 174.309 0.723 RESID 122 (F): CA 57.408 57.408 56.124 1.284 RESID 122 (F): CB 40.377 40.377 43.147 -2.770 RESID 122 (F): H 8.335 8.335 8.769 -0.434 RESID 123 (T): N 118.912 118.912 114.766 4.146 RESID 123 (T): HA 4.140 4.140 4.602 -0.462 RESID 123 (T): C 173.071 173.071 173.528 -0.457 RESID 123 (T): CA 60.948 60.948 59.491 1.457 RESID 123 (T): CB 69.430 69.430 70.546 -1.116 RESID 123 (T): H 8.146 8.146 7.846 0.300 N HA C CA CB H RESID 8 (S): 1.624 -0.079 -0.345 0.485 0.613 0.200 RESID 9 (A): -0.493 0.077 1.201 -0.398 -0.347 0.302 RESID 10 (N): 8.883 0.040 -0.092 0.079 2.025 1.004 RESID 11 (L): 5.011 0.944 1.330 1.389 1.206 0.455 RESID 12 (R): -0.990 0.063 0.592 1.683 1.216 -0.367 RESID 13 (A): 1.767 0.076 1.366 -0.364 -0.167 -0.132 RESID 14 (A): 1.369 -0.249 -0.526 1.063 -0.458 0.766 RESID 15 (H): 0.921 -0.444 -0.554 0.046 1.712 -0.319 RESID 16 (A): 0.255 -0.481 1.910 1.598 -1.035 0.404 RESID 17 (A): -1.635 0.072 0.863 -0.298 1.654 0.150 RESID 18 (L): 1.878 -0.250 -0.594 1.358 0.834 -0.001 RESID 19 (L): -1.539 -0.312 1.238 -0.326 0.321 0.470 RESID 20 (E): 1.784 0.011 1.008 -0.069 -0.102 -0.636 RESID 21 (N): 0.835 -0.153 0.308 -0.079 1.635 -0.068 RESID 22 (A): 1.456 -0.268 -0.547 0.206 -0.391 0.501 RESID 23 (R): 3.280 -0.042 1.177 1.060 -0.076 -0.158 RESID 24 (F): 0.655 -0.029 -0.522 -0.236 -1.147 -0.036 RESID 25 (M): 1.752 -0.347 1.013 0.149 -1.831 -0.773 RESID 26 (E): -0.781 -0.011 0.125 0.449 -0.085 -0.051 RESID 27 (Q): 2.823 -0.147 0.105 0.860 -0.643 -0.342 RESID 28 (F): 2.286 -0.247 0.202 0.588 0.326 0.380 RESID 29 (Y): 2.042 -0.431 2.344 -0.062 -0.006 0.356 RESID 30 (A): 1.004 -0.057 -3.727 0.688 -0.416 0.335 RESID 31 (K): -1.040 -0.041 0.480 -0.112 -0.234 -0.810 RESID 32 (K): 0.153 -0.137 1.008 -0.460 -0.481 0.418 RESID 33 (G): 2.736 ----- -1.695 -0.202 ----- 0.606 RESID 34 (S): -4.164 -1.001 -0.159 -1.036 -0.347 -0.884 RESID 35 (F): 1.827 0.271 -2.746 0.841 -0.041 0.703 RESID 36 (K): -4.922 -0.063 0.110 -1.040 -0.440 0.342 RESID 37 (L): 7.457 -0.375 0.796 2.689 1.283 0.067 RESID 38 (T): -4.614 -0.033 0.928 -1.183 0.746 0.595 RESID 39 (S): -10.556 -0.281 0.196 1.100 0.148 0.035 RESID 40 (T): 16.611 0.725 1.789 -2.704 2.386 -0.723 RESID 41 (K): 5.981 0.114 0.706 0.960 1.075 -0.333 RESID 42 (W): 1.921 -0.010 -1.130 1.474 -0.062 -0.074 RESID 43 (P): ----- -0.025 -1.112 -0.193 -0.197 ----- RESID 44 (E): -1.980 -0.168 -0.711 -0.143 -1.082 -0.275 RESID 45 (L): 2.461 -0.702 0.708 -1.018 -0.272 0.237 RESID 46 (P): ----- -0.015 1.537 0.308 -0.590 ----- RESID 47 (V): 0.075 0.363 -0.242 -0.435 -0.507 -0.198 RESID 48 (K): 0.461 -0.391 1.212 1.358 0.172 0.281 RESID 49 (E): 0.564 0.601 0.379 -0.640 0.901 -0.087 RESID 50 (A): -4.133 -0.070 1.210 -0.080 3.141 -0.095 RESID 51 (G): 4.289 ----- -0.828 1.666 ----- 1.040 RESID 52 (G): -2.709 ----- 1.061 0.827 ----- 0.218 RESID 53 (F): 0.983 -0.290 1.267 2.023 -1.735 0.706 RESID 54 (C): -1.376 0.596 -0.255 -1.007 15.357 0.664 RESID 55 (I): -3.343 -0.025 -0.587 0.431 -0.451 -0.388 RESID 56 (R): 1.525 -0.122 0.586 -0.467 1.213 0.525 RESID 57 (M): -0.438 0.168 -0.201 -1.096 -1.773 0.271 RESID 58 (S): -2.734 0.740 0.723 -3.785 -0.182 -0.041 RESID 59 (G): 8.800 ----- -1.602 -1.499 ----- 0.750 RESID 60 (Q): 2.185 -0.096 -0.110 -0.409 -1.023 0.151 RESID 61 (A): 0.783 -0.656 -0.552 0.508 -2.097 0.109 RESID 62 (K): -3.841 -0.060 0.344 0.762 -0.292 0.166 RESID 63 (G): -1.946 ----- 1.063 0.323 ----- -0.410 RESID 64 (I): 0.940 0.016 -0.295 0.699 -2.570 -0.345 RESID 65 (L): 6.223 0.090 2.194 -0.628 0.505 -0.038 RESID 66 (E): -4.571 -0.284 0.912 1.136 -2.279 0.196 RESID 67 (G): -3.817 ----- -0.282 0.236 ----- 0.617 RESID 68 (K): 0.293 0.744 1.305 -0.122 1.189 0.046 RESID 69 (F): -7.342 -0.069 -2.128 3.832 0.695 0.506 RESID 70 (T): -2.601 -0.196 -0.160 0.757 -0.591 -0.063 RESID 71 (L): 6.074 -0.234 ----- 0.518 0.701 1.234 RESID 72 (K): 2.348 0.333 -2.349 0.616 2.294 1.316 RESID 73 (A): 1.580 0.331 -0.197 -0.584 -1.241 0.301 RESID 74 (V): 2.559 0.130 -0.834 0.925 -0.524 -0.111 RESID 75 (A): 2.970 0.055 -1.465 1.009 0.722 1.620 RESID 76 (L): -4.743 -0.227 0.152 0.862 -0.151 -0.592 RESID 77 (D): 0.487 0.014 -0.820 -2.163 -0.142 -0.518 RESID 78 (R): 3.123 -0.025 0.976 -0.827 0.534 0.981 RESID 79 (E): -0.751 -0.021 0.803 -0.095 -0.071 -0.425 RESID 80 (A): 1.803 -0.322 1.575 0.206 -1.377 -0.849 RESID 81 (E): -1.876 -0.072 -3.822 -0.564 1.425 -0.058 RESID 82 (P): ----- 0.540 0.803 -1.122 0.828 ----- RESID 83 (R): 1.012 0.069 1.182 -0.213 0.617 0.418 RESID 84 (V): -8.473 -0.062 -0.187 -1.929 -0.206 -0.096 RESID 85 (L): 0.341 0.151 1.274 -0.416 0.132 -0.698 RESID 86 (R): -2.024 0.194 1.563 -0.654 1.401 0.660 RESID 87 (L): -1.285 0.005 0.140 1.117 1.695 0.686 RESID 88 (N): 1.895 0.049 -0.279 -0.360 0.654 -0.861 RESID 89 (E): -3.804 -0.905 -0.441 -0.259 -1.206 -0.807 RESID 90 (S): 3.497 0.051 -0.114 0.741 0.584 -0.282 RESID 91 (L): -1.151 -0.317 0.054 0.130 -1.409 0.835 RESID 92 (T): -0.453 -0.154 0.411 -0.465 -0.656 -0.768 RESID 93 (A): -0.116 0.231 1.770 0.954 -0.469 0.521 RESID 94 (V): -2.917 0.035 0.015 -1.245 0.652 0.511 RESID 95 (V): -5.281 0.446 0.674 -1.322 0.866 0.513 RESID 96 (C): 2.512 0.413 -1.462 -3.862 15.745 0.513 RESID 97 (G): 1.425 ----- -0.115 1.177 ----- -0.423 RESID 98 (K): -4.583 0.183 -0.337 -1.034 0.025 0.027 RESID 99 (M): -2.392 0.322 2.013 -0.436 1.244 0.085 RESID 100 (K): 2.185 -0.000 -0.140 -0.718 -0.778 0.553 RESID 101 (G): 2.188 ----- -0.597 0.097 ----- 0.798 RESID 102 (K): -1.486 0.524 -0.034 -2.166 1.404 0.610 RESID 103 (G): 2.120 ----- -0.208 1.155 ----- 0.714 RESID 104 (S): -1.457 -0.174 0.456 0.677 -0.891 0.601 RESID 105 (C): -2.283 0.233 0.407 -3.065 13.091 1.167 RESID 106 (T): -5.117 0.733 1.653 -3.253 0.731 -0.857 RESID 107 (D): 1.987 -0.383 1.381 0.228 -3.211 -0.350 RESID 108 (G): -1.122 ----- 1.462 0.471 ----- 0.588 RESID 109 (E): 0.784 0.155 0.973 -1.125 0.644 0.445 RESID 110 (E): -2.526 -0.139 1.610 0.968 -0.054 0.555 RESID 111 (I): -4.166 -0.078 2.924 -0.518 1.317 -0.182 RESID 112 (F): -4.205 0.133 0.598 2.190 2.852 0.603 RESID 113 (R): -4.307 0.348 1.047 1.430 2.062 1.765 RESID 114 (G): -3.034 ----- -0.204 -1.324 ----- -0.029 RESID 115 (N): -1.215 -0.034 -0.295 -0.227 -0.574 0.090 RESID 116 (D): 1.154 -0.027 -0.674 1.569 1.557 0.221 RESID 117 (A): 2.359 0.180 -0.837 -0.218 1.834 0.542 RESID 118 (E): -0.078 -0.106 2.413 -1.051 -0.604 0.089 RESID 119 (C): 2.530 0.074 0.130 -1.048 12.989 0.542 RESID 120 (R): 1.720 -0.101 -1.172 0.602 0.848 0.014 RESID 121 (P): ----- -0.164 0.674 0.893 0.148 ----- RESID 122 (F): -0.235 -0.109 0.723 1.284 -2.770 -0.434 RESID 123 (T): 4.146 -0.462 -0.457 1.457 -1.116 0.300 DATA CS_STAT_INFO N RMS: 3.614 ppm Count: 113 Average Difference: -0.137 +/- 3.627 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 128 Average Difference: -0.002 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.175 ppm Count: 116 Average Difference: -0.241 +/- 1.155 ppm DATA CS_STAT_INFO CA RMS: 1.218 ppm Count: 117 Average Difference: -0.026 +/- 1.223 ppm DATA CS_STAT_INFO CB RMS: 3.022 ppm Count: 106 Average Difference: -0.642 +/- 2.968 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 113 Average Difference: -0.169 +/- 0.542 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 7 (R): N 122.494 122.494 122.490 0.004 RESID 7 (R): HA 4.350 4.350 4.325 0.025 RESID 7 (R): C 177.037 177.037 175.596 1.441 RESID 7 (R): CA 56.724 56.724 56.565 0.159 RESID 7 (R): CB 30.881 30.881 29.997 0.884 RESID 7 (R): H 8.649 8.649 8.479 0.170 RESID 8 (S): N 117.535 117.535 116.048 1.487 RESID 8 (S): HA 4.384 4.384 4.364 0.020 RESID 8 (S): C 174.613 174.613 174.735 -0.122 RESID 8 (S): CA 59.412 59.412 58.802 0.610 RESID 8 (S): CB 63.686 63.686 63.127 0.559 RESID 8 (S): H 8.522 8.522 7.816 0.706 RESID 9 (A): N 126.336 126.336 128.460 -2.124 RESID 9 (A): HA 4.465 4.465 4.395 0.070 RESID 9 (A): C 178.349 178.349 176.958 1.391 RESID 9 (A): CA 53.067 53.067 52.824 0.243 RESID 9 (A): CB 18.914 18.914 19.154 -0.240 RESID 9 (A): H 8.415 8.415 8.612 -0.197 RESID 10 (N): N 121.438 121.438 111.801 9.637 RESID 10 (N): HA 4.686 4.686 4.566 0.120 RESID 10 (N): C 175.571 175.571 175.588 -0.017 RESID 10 (N): CA 53.247 53.247 53.330 -0.083 RESID 10 (N): CB 39.125 39.125 36.117 3.007 RESID 10 (N): H 9.263 9.263 8.269 0.994 RESID 11 (L): N 125.021 125.021 120.118 4.903 RESID 11 (L): HA 3.621 3.621 2.746 0.875 RESID 11 (L): C 178.567 178.567 177.336 1.231 RESID 11 (L): CA 58.886 58.886 57.933 0.953 RESID 11 (L): CB 42.260 42.260 40.920 1.340 RESID 11 (L): H 8.560 8.560 8.207 0.353 RESID 12 (R): N 117.977 117.977 118.837 -0.860 RESID 12 (R): HA 4.134 4.134 4.092 0.042 RESID 12 (R): C 179.350 179.350 178.788 0.562 RESID 12 (R): CA 60.347 60.347 58.541 1.806 RESID 12 (R): CB 29.691 29.691 28.471 1.220 RESID 12 (R): H 8.114 8.114 8.469 -0.355 RESID 13 (A): N 123.280 123.280 121.296 1.984 RESID 13 (A): HA 4.213 4.213 4.177 0.036 RESID 13 (A): C 180.957 180.957 179.502 1.455 RESID 13 (A): CA 54.402 54.402 54.655 -0.253 RESID 13 (A): CB 17.869 17.869 18.111 -0.242 RESID 13 (A): H 7.871 7.871 8.098 -0.227 RESID 14 (A): N 122.111 122.111 121.044 1.067 RESID 14 (A): HA 3.705 3.705 3.945 -0.240 RESID 14 (A): C 178.578 178.578 179.085 -0.507 RESID 14 (A): CA 55.404 55.404 54.259 1.145 RESID 14 (A): CB 17.260 17.260 17.771 -0.511 RESID 14 (A): H 7.930 7.930 7.253 0.677 RESID 15 (H): N 118.502 118.502 117.772 0.730 RESID 15 (H): HA 3.776 3.776 4.211 -0.435 RESID 15 (H): C 176.304 176.304 177.057 -0.753 RESID 15 (H): CA 60.031 60.031 60.028 0.003 RESID 15 (H): CB 31.370 31.370 29.662 1.708 RESID 15 (H): H 8.422 8.422 8.733 -0.311 RESID 16 (A): N 120.116 120.116 120.057 0.059 RESID 16 (A): HA 3.854 3.854 4.324 -0.470 RESID 16 (A): C 180.644 180.644 178.824 1.820 RESID 16 (A): CA 55.471 55.471 53.993 1.478 RESID 16 (A): CB 17.802 17.802 18.712 -0.910 RESID 16 (A): H 7.980 7.980 7.612 0.368 RESID 17 (A): N 121.281 121.281 122.674 -1.393 RESID 17 (A): HA 4.176 4.176 4.104 0.072 RESID 17 (A): C 180.122 180.122 179.294 0.828 RESID 17 (A): CA 54.469 54.469 54.770 -0.301 RESID 17 (A): CB 20.140 20.140 18.467 1.673 RESID 17 (A): H 7.465 7.465 7.231 0.234 RESID 18 (L): N 120.262 120.262 118.403 1.859 RESID 18 (L): HA 3.807 3.807 4.063 -0.256 RESID 18 (L): C 178.766 178.766 179.366 -0.600 RESID 18 (L): CA 58.744 58.744 57.405 1.339 RESID 18 (L): CB 40.711 40.711 39.870 0.841 RESID 18 (L): H 8.468 8.468 8.507 -0.039 RESID 19 (L): N 119.078 119.078 120.808 -1.730 RESID 19 (L): HA 3.862 3.862 4.155 -0.293 RESID 19 (L): C 179.517 179.517 178.313 1.204 RESID 19 (L): CA 58.009 58.009 58.359 -0.350 RESID 19 (L): CB 41.445 41.445 41.092 0.353 RESID 19 (L): H 8.029 8.029 7.567 0.462 RESID 20 (E): N 121.499 121.499 119.614 1.885 RESID 20 (E): HA 4.027 4.027 4.002 0.025 RESID 20 (E): C 180.289 180.289 179.292 0.997 RESID 20 (E): CA 59.879 59.879 59.937 -0.058 RESID 20 (E): CB 29.290 29.290 29.399 -0.109 RESID 20 (E): H 7.895 7.895 8.519 -0.624 RESID 21 (N): N 119.066 119.066 117.969 1.097 RESID 21 (N): HA 4.538 4.538 4.739 -0.201 RESID 21 (N): C 177.368 177.368 177.388 -0.020 RESID 21 (N): CA 55.872 55.872 55.782 0.090 RESID 21 (N): CB 40.444 40.444 38.746 1.698 RESID 21 (N): H 8.373 8.373 8.273 0.100 RESID 22 (A): N 125.274 125.274 123.965 1.309 RESID 22 (A): HA 3.773 3.773 4.002 -0.229 RESID 22 (A): C 179.402 179.402 179.877 -0.475 RESID 22 (A): CA 55.471 55.471 55.279 0.192 RESID 22 (A): CB 18.220 18.220 18.562 -0.342 RESID 22 (A): H 8.886 8.886 8.456 0.430 RESID 23 (R): N 119.945 119.945 116.651 3.294 RESID 23 (R): HA 4.197 4.197 4.214 -0.017 RESID 23 (R): C 179.726 179.726 178.490 1.236 RESID 23 (R): CA 59.812 59.812 58.770 1.042 RESID 23 (R): CB 29.691 29.691 29.719 -0.028 RESID 23 (R): H 8.168 8.168 8.254 -0.086 RESID 24 (F): N 121.222 121.222 120.589 0.633 RESID 24 (F): HA 4.367 4.367 4.393 -0.026 RESID 24 (F): C 177.410 177.410 177.939 -0.529 RESID 24 (F): CA 61.348 61.348 61.655 -0.307 RESID 24 (F): CB 37.906 37.906 39.018 -1.112 RESID 24 (F): H 7.658 7.658 7.676 -0.018 RESID 25 (M): N 120.355 120.355 119.016 1.339 RESID 25 (M): HA 4.300 4.300 4.550 -0.250 RESID 25 (M): C 179.371 179.371 178.518 0.853 RESID 25 (M): CA 55.939 55.939 57.063 -1.124 RESID 25 (M): CB 29.424 29.424 31.206 -1.782 RESID 25 (M): H 8.358 8.358 9.088 -0.730 RESID 26 (E): N 120.164 120.164 119.674 0.490 RESID 26 (E): HA 4.338 4.338 4.277 0.061 RESID 26 (E): C 179.934 179.934 179.852 0.082 RESID 26 (E): CA 60.053 60.053 59.633 0.420 RESID 26 (E): CB 29.484 29.484 29.537 -0.053 RESID 26 (E): H 8.441 8.441 8.530 -0.089 RESID 27 (Q): N 121.309 121.309 118.759 2.550 RESID 27 (Q): HA 4.132 4.132 4.242 -0.110 RESID 27 (Q): C 178.307 178.307 178.207 0.100 RESID 27 (Q): CA 58.610 58.610 57.996 0.614 RESID 27 (Q): CB 28.088 28.088 28.773 -0.686 RESID 27 (Q): H 8.001 8.001 8.280 -0.279 RESID 28 (F): N 124.569 124.569 122.148 2.421 RESID 28 (F): HA 3.814 3.814 3.997 -0.183 RESID 28 (F): C 177.717 177.717 177.545 0.172 RESID 28 (F): CA 62.192 62.192 61.711 0.481 RESID 28 (F): CB 39.343 39.343 38.998 0.345 RESID 28 (F): H 8.760 8.760 8.530 0.230 RESID 29 (Y): N 121.726 121.726 119.697 2.029 RESID 29 (Y): HA 3.795 3.795 4.154 -0.359 RESID 29 (Y): C 179.079 179.079 176.992 2.087 RESID 29 (Y): CA 60.948 60.948 61.505 -0.557 RESID 29 (Y): CB 38.707 38.707 38.579 0.128 RESID 29 (Y): H 8.956 8.956 8.336 0.620 RESID 30 (A): N 121.142 121.142 120.226 0.916 RESID 30 (A): HA 4.048 4.048 4.108 -0.060 RESID 30 (A): C 174.781 174.781 178.542 -3.761 RESID 30 (A): CA 54.870 54.870 54.261 0.609 RESID 30 (A): CB 17.869 17.869 18.307 -0.438 RESID 30 (A): H 8.063 8.063 7.733 0.330 RESID 31 (K): N 114.745 114.745 115.506 -0.761 RESID 31 (K): HA 4.188 4.188 4.210 -0.022 RESID 31 (K): C 177.744 177.744 177.216 0.528 RESID 31 (K): CA 57.408 57.408 57.485 -0.077 RESID 31 (K): CB 33.175 33.175 33.390 -0.215 RESID 31 (K): H 7.172 7.172 7.936 -0.764 RESID 32 (K): N 117.388 117.388 117.079 0.309 RESID 32 (K): HA 4.113 4.113 4.260 -0.147 RESID 32 (K): C 177.747 177.747 176.671 1.076 RESID 32 (K): CA 55.805 55.805 56.207 -0.402 RESID 32 (K): CB 33.898 33.898 34.543 -0.645 RESID 32 (K): H 8.154 8.154 7.733 0.421 RESID 33 (G): N 109.017 109.017 106.066 2.951 RESID 33 (G): C 171.798 171.798 173.453 -1.655 RESID 33 (G): CA 44.651 44.651 44.641 0.010 RESID 33 (G): H 8.945 8.945 8.173 0.772 RESID 34 (S): N 110.165 110.165 114.774 -4.609 RESID 34 (S): HA 4.136 4.136 5.276 -1.140 RESID 34 (S): C 172.862 172.862 173.815 -0.953 RESID 34 (S): CA 56.673 56.673 58.111 -1.438 RESID 34 (S): CB 64.621 64.621 66.484 -1.863 RESID 34 (S): H 6.756 6.756 7.757 -1.001 RESID 35 (F): N 121.132 121.132 123.149 -2.017 RESID 35 (F): HA 5.114 5.114 4.741 0.373 RESID 35 (F): C 172.888 172.888 175.940 -3.052 RESID 35 (F): CA 59.260 59.260 59.790 -0.530 RESID 35 (F): CB 40.488 40.488 40.051 0.437 RESID 35 (F): H 9.403 9.403 9.116 0.287 RESID 36 (K): N 114.841 114.841 120.316 -5.475 RESID 36 (K): HA 4.384 4.384 4.309 0.075 RESID 36 (K): C 177.118 177.118 177.038 0.080 RESID 36 (K): CA 56.272 56.272 57.065 -0.793 RESID 36 (K): CB 33.097 33.097 33.533 -0.436 RESID 36 (K): H 8.536 8.536 8.211 0.325 RESID 37 (L): N 124.789 124.789 118.278 6.511 RESID 37 (L): HA 4.450 4.450 4.740 -0.290 RESID 37 (L): C 177.535 177.535 176.987 0.548 RESID 37 (L): CA 57.742 57.742 55.528 2.214 RESID 37 (L): CB 44.251 44.251 42.205 2.046 RESID 37 (L): H 8.503 8.503 8.388 0.115 RESID 38 (T): N 108.556 108.556 112.098 -3.542 RESID 38 (T): HA 4.619 4.619 4.505 0.114 RESID 38 (T): C 173.947 173.947 173.257 0.690 RESID 38 (T): CA 58.944 58.944 60.602 -1.657 RESID 38 (T): CB 71.818 71.818 70.677 1.141 RESID 38 (T): H 8.189 8.189 7.382 0.807 RESID 39 (S): N 110.757 110.757 119.653 -8.896 RESID 39 (S): HA 4.057 4.057 4.370 -0.313 RESID 39 (S): C 174.904 174.904 174.965 -0.061 RESID 39 (S): CA 60.938 60.938 60.042 0.896 RESID 39 (S): CB 63.218 63.218 63.502 -0.284 RESID 39 (S): H 8.590 8.590 8.598 -0.008 RESID 40 (T): N 129.807 129.807 113.400 16.407 RESID 40 (T): HA 4.453 4.453 3.869 0.584 RESID 40 (T): C 174.928 174.928 173.268 1.660 RESID 40 (T): CA 60.351 60.351 63.179 -2.828 RESID 40 (T): CB 69.910 69.910 67.763 2.147 RESID 40 (T): H 7.570 7.570 8.285 -0.715 RESID 41 (K): N 125.614 125.614 119.569 6.045 RESID 41 (K): HA 4.712 4.712 4.607 0.105 RESID 41 (K): C 174.907 174.907 174.300 0.607 RESID 41 (K): CA 55.738 55.738 54.719 1.019 RESID 41 (K): CB 37.042 37.042 35.722 1.320 RESID 41 (K): H 7.425 7.425 7.795 -0.370 RESID 42 (W): N 124.827 124.827 123.095 1.732 RESID 42 (W): HA 5.102 5.102 5.104 -0.002 RESID 42 (W): C 173.384 173.384 174.644 -1.260 RESID 42 (W): CA 54.402 54.402 52.953 1.449 RESID 42 (W): CB 29.891 29.891 29.805 0.086 RESID 42 (W): H 8.590 8.590 8.683 -0.093 RESID 43 (P): HA 4.447 4.447 4.499 -0.052 RESID 43 (P): C 174.990 174.990 176.165 -1.175 RESID 43 (P): CA 62.551 62.551 62.722 -0.171 RESID 43 (P): CB 32.095 32.095 32.341 -0.246 RESID 44 (E): N 120.080 120.080 122.724 -2.644 RESID 44 (E): HA 3.965 3.965 4.142 -0.177 RESID 44 (E): C 175.699 175.699 176.451 -0.752 RESID 44 (E): CA 56.206 56.206 56.657 -0.451 RESID 44 (E): CB 29.582 29.582 30.576 -0.994 RESID 44 (E): H 8.134 8.134 8.462 -0.328 RESID 45 (L): N 125.972 125.972 123.048 2.924 RESID 45 (L): HA 3.963 3.963 4.698 -0.735 RESID 45 (L): C 176.242 176.242 174.917 1.325 RESID 45 (L): CA 51.731 51.731 52.554 -0.823 RESID 45 (L): CB 41.312 41.312 41.519 -0.207 RESID 45 (L): H 8.363 8.363 8.123 0.240 RESID 46 (P): HA 4.174 4.174 4.178 -0.004 RESID 46 (P): C 177.702 177.702 175.972 1.730 RESID 46 (P): CA 63.820 63.820 63.624 0.195 RESID 46 (P): CB 31.561 31.561 31.924 -0.363 RESID 47 (V): N 119.474 119.474 117.656 1.818 RESID 47 (V): HA 4.235 4.235 3.905 0.330 RESID 47 (V): C 175.178 175.178 175.701 -0.523 RESID 47 (V): CA 62.016 62.016 62.078 -0.062 RESID 47 (V): CB 32.148 32.148 32.964 -0.816 RESID 47 (V): H 7.836 7.836 7.901 -0.065 RESID 48 (K): N 124.385 124.385 124.428 -0.043 RESID 48 (K): HA 4.309 4.309 4.674 -0.365 RESID 48 (K): C 176.534 176.534 175.208 1.326 RESID 48 (K): CA 57.141 57.141 55.746 1.395 RESID 48 (K): CB 33.832 33.832 33.594 0.238 RESID 48 (K): H 8.638 8.638 8.433 0.205 RESID 49 (E): N 118.262 118.262 117.620 0.642 RESID 49 (E): HA 5.231 5.231 4.614 0.617 RESID 49 (E): C 174.552 174.552 174.114 0.438 RESID 49 (E): CA 55.271 55.271 55.928 -0.658 RESID 49 (E): CB 33.297 33.297 32.424 0.873 RESID 49 (E): H 7.473 7.473 7.548 -0.075 RESID 50 (A): N 124.186 124.186 128.273 -4.087 RESID 50 (A): HA 4.451 4.451 4.537 -0.086 RESID 50 (A): C 177.890 177.890 176.591 1.299 RESID 50 (A): CA 53.133 53.133 53.167 -0.034 RESID 50 (A): CB 23.613 23.613 20.385 3.228 RESID 50 (A): H 8.902 8.902 8.966 -0.064 RESID 51 (G): N 109.041 109.041 104.940 4.101 RESID 51 (G): C 173.759 173.759 174.604 -0.845 RESID 51 (G): CA 47.657 47.657 45.995 1.662 RESID 51 (G): H 9.113 9.113 8.151 0.962 RESID 52 (G): N 104.272 104.272 107.124 -2.852 RESID 52 (G): C 174.156 174.156 173.099 1.057 RESID 52 (G): CA 45.520 45.520 44.661 0.859 RESID 52 (G): H 8.873 8.873 8.526 0.347 RESID 53 (F): N 120.324 120.324 119.476 0.848 RESID 53 (F): HA 5.157 5.157 5.417 -0.260 RESID 53 (F): C 175.574 175.574 174.201 1.373 RESID 53 (F): CA 56.940 56.940 54.859 2.081 RESID 53 (F): CB 41.379 41.379 43.288 -1.909 RESID 53 (F): H 8.278 8.278 7.654 0.624 RESID 54 (C): N 116.465 116.465 117.819 -1.354 RESID 54 (C): HA 5.660 5.660 5.047 0.613 RESID 54 (C): C 173.092 173.092 173.305 -0.213 RESID 54 (C): CA 54.997 54.997 56.032 -1.035 RESID 54 (C): CB 44.496 44.496 29.146 15.350 RESID 54 (C): H 9.911 9.911 9.257 0.654 RESID 55 (I): N 119.910 119.910 123.235 -3.325 RESID 55 (I): HA 5.311 5.311 5.035 0.276 RESID 55 (I): C 175.366 175.366 175.852 -0.486 RESID 55 (I): CA 60.480 60.480 60.217 0.263 RESID 55 (I): CB 40.699 40.699 41.151 -0.452 RESID 55 (I): H 7.971 7.971 8.367 -0.396 RESID 56 (R): N 122.445 122.445 121.410 1.035 RESID 56 (R): HA 4.621 4.621 4.710 -0.089 RESID 56 (R): C 174.948 174.948 174.191 0.757 RESID 56 (R): CA 53.467 53.467 54.237 -0.770 RESID 56 (R): CB 36.410 36.410 34.960 1.450 RESID 56 (R): H 8.927 8.927 8.071 0.856 RESID 57 (M): N 119.875 119.875 120.243 -0.368 RESID 57 (M): HA 4.574 4.574 4.393 0.181 RESID 57 (M): C 175.845 175.845 175.994 -0.149 RESID 57 (M): CA 55.204 55.204 56.227 -1.023 RESID 57 (M): CB 32.162 32.162 33.903 -1.741 RESID 57 (M): H 9.022 9.022 8.734 0.288 RESID 58 (S): N 114.338 114.338 117.800 -3.462 RESID 58 (S): HA 5.138 5.138 4.336 0.802 RESID 58 (S): C 175.866 175.866 175.112 0.754 RESID 58 (S): CA 56.084 56.084 59.443 -3.359 RESID 58 (S): CB 63.977 63.977 63.916 0.061 RESID 58 (S): H 8.559 8.559 8.535 0.024 RESID 59 (G): N 116.880 116.880 108.481 8.399 RESID 59 (G): C 172.257 172.257 173.929 -1.672 RESID 59 (G): CA 43.702 43.702 45.082 -1.380 RESID 59 (G): H 8.919 8.919 8.166 0.753 RESID 60 (Q): N 121.745 121.745 119.116 2.629 RESID 60 (Q): HA 4.391 4.391 4.493 -0.102 RESID 60 (Q): C 177.222 177.222 176.906 0.316 RESID 60 (Q): CA 56.005 56.005 56.155 -0.150 RESID 60 (Q): CB 28.842 28.842 29.381 -0.539 RESID 60 (Q): H 8.575 8.575 8.318 0.257 RESID 61 (A): N 128.305 128.305 124.970 3.335 RESID 61 (A): HA 3.399 3.399 3.955 -0.556 RESID 61 (A): C 178.704 178.704 179.500 -0.796 RESID 61 (A): CA 55.289 55.289 54.793 0.496 RESID 61 (A): CB 15.932 15.932 17.744 -1.812 RESID 61 (A): H 8.576 8.576 8.208 0.368 RESID 62 (K): N 114.337 114.337 118.313 -3.976 RESID 62 (K): HA 4.176 4.176 4.229 -0.053 RESID 62 (K): C 177.327 177.327 177.196 0.131 RESID 62 (K): CA 58.076 58.076 57.536 0.540 RESID 62 (K): CB 32.295 32.295 32.509 -0.214 RESID 62 (K): H 8.272 8.272 8.055 0.217 RESID 63 (G): N 107.059 107.059 109.217 -2.158 RESID 63 (G): C 173.759 173.759 173.364 0.395 RESID 63 (G): CA 44.785 44.785 44.348 0.437 RESID 63 (G): H 7.813 7.813 8.060 -0.247 RESID 64 (I): N 122.496 122.496 122.143 0.353 RESID 64 (I): HA 4.456 4.456 4.360 0.096 RESID 64 (I): C 176.033 176.033 176.400 -0.367 RESID 64 (I): CA 58.543 58.543 57.651 0.892 RESID 64 (I): CB 37.972 37.972 40.475 -2.503 RESID 64 (I): H 7.256 7.256 7.421 -0.165 RESID 65 (L): N 128.858 128.858 124.665 4.193 RESID 65 (L): HA 4.253 4.253 4.168 0.085 RESID 65 (L): C 178.203 178.203 176.008 2.195 RESID 65 (L): CA 55.538 55.538 56.414 -0.876 RESID 65 (L): CB 42.536 42.536 41.775 0.761 RESID 65 (L): H 8.417 8.417 8.604 -0.187 RESID 66 (E): N 119.109 119.109 123.301 -4.192 RESID 66 (E): HA 4.241 4.241 4.722 -0.481 RESID 66 (E): C 177.436 177.436 176.855 0.581 RESID 66 (E): CA 57.258 57.258 56.123 1.135 RESID 66 (E): CB 29.099 29.099 32.113 -3.014 RESID 66 (E): H 8.590 8.590 8.468 0.122 RESID 67 (G): N 108.490 108.490 112.107 -3.617 RESID 67 (G): C 173.551 173.551 173.341 0.210 RESID 67 (G): CA 46.121 46.121 45.636 0.485 RESID 67 (G): H 9.498 9.498 8.822 0.676 RESID 68 (K): N 117.773 117.773 118.801 -1.028 RESID 68 (K): HA 4.796 4.796 4.139 0.657 RESID 68 (K): C 175.637 175.637 174.479 1.158 RESID 68 (K): CA 54.269 54.269 54.346 -0.077 RESID 68 (K): CB 35.702 35.702 34.386 1.316 RESID 68 (K): H 7.604 7.604 7.936 -0.332 RESID 69 (F): N 114.518 114.518 121.172 -6.654 RESID 69 (F): HA 4.472 4.472 4.496 -0.024 RESID 69 (F): C 172.591 172.591 174.234 -1.643 RESID 69 (F): CA 59.078 59.078 55.806 3.272 RESID 69 (F): CB 40.377 40.377 39.801 0.576 RESID 69 (F): H 8.439 8.439 8.154 0.285 RESID 70 (T): N 115.260 115.260 117.600 -2.340 RESID 70 (T): HA 4.602 4.602 4.768 -0.166 RESID 70 (T): C 172.508 172.508 172.581 -0.073 RESID 70 (T): CA 62.484 62.484 61.457 1.027 RESID 70 (T): CB 71.367 71.367 71.939 -0.572 RESID 70 (T): H 8.474 8.474 8.393 0.081 RESID 71 (L): N 128.144 128.144 123.180 4.964 RESID 71 (L): HA 4.508 4.508 4.736 -0.228 RESID 71 (L): CA 53.935 53.935 53.564 0.371 RESID 71 (L): CB 46.855 46.855 45.859 0.995 RESID 71 (L): H 9.284 9.284 8.076 1.208 RESID 72 (K): N 122.603 122.603 121.907 0.696 RESID 72 (K): HA 5.388 5.388 5.015 0.373 RESID 72 (K): C 171.972 171.972 174.809 -2.837 RESID 72 (K): CA 54.402 54.402 54.325 0.077 RESID 72 (K): CB 38.592 38.592 35.445 3.147 RESID 72 (K): H 9.123 9.123 7.935 1.188 RESID 73 (A): N 128.927 128.927 128.910 0.017 RESID 73 (A): HA 5.851 5.851 5.474 0.377 RESID 73 (A): C 175.324 175.324 175.678 -0.354 RESID 73 (A): CA 49.126 49.126 49.684 -0.557 RESID 73 (A): CB 21.476 21.476 22.334 -0.858 RESID 73 (A): H 9.178 9.178 8.973 0.205 RESID 74 (V): N 123.425 123.425 120.740 2.685 RESID 74 (V): HA 4.139 4.139 3.992 0.147 RESID 74 (V): C 173.425 173.425 174.683 -1.258 RESID 74 (V): CA 60.850 60.850 60.151 0.699 RESID 74 (V): CB 35.768 35.768 35.747 0.021 RESID 74 (V): H 8.727 8.727 8.801 -0.074 RESID 75 (A): N 130.762 130.762 128.922 1.840 RESID 75 (A): HA 3.658 3.658 3.577 0.081 RESID 75 (A): C 177.327 177.327 178.907 -1.580 RESID 75 (A): CA 53.200 53.200 52.209 0.991 RESID 75 (A): CB 19.606 19.606 18.885 0.721 RESID 75 (A): H 9.164 9.164 7.441 1.723 RESID 76 (L): N 119.175 119.175 123.089 -3.914 RESID 76 (L): HA 3.794 3.794 4.062 -0.268 RESID 76 (L): C 178.036 178.036 177.875 0.161 RESID 76 (L): CA 58.276 58.276 57.259 1.017 RESID 76 (L): CB 41.846 41.846 42.093 -0.247 RESID 76 (L): H 8.269 8.269 8.898 -0.629 RESID 77 (D): N 115.777 115.777 115.505 0.272 RESID 77 (D): HA 4.796 4.796 4.773 0.023 RESID 77 (D): C 176.012 176.012 176.808 -0.796 RESID 77 (D): CA 51.731 51.731 53.931 -2.200 RESID 77 (D): CB 40.176 40.176 40.367 -0.191 RESID 77 (D): H 7.715 7.715 8.226 -0.511 RESID 78 (R): N 122.846 122.846 119.799 3.047 RESID 78 (R): HA 4.083 4.083 4.101 -0.018 RESID 78 (R): C 177.869 177.869 176.912 0.957 RESID 78 (R): CA 57.408 57.408 58.307 -0.899 RESID 78 (R): CB 29.624 29.624 29.114 0.510 RESID 78 (R): H 8.408 8.408 7.255 1.153 RESID 79 (E): N 118.091 118.091 118.532 -0.441 RESID 79 (E): HA 4.019 4.019 4.036 -0.017 RESID 79 (E): C 177.930 177.930 177.241 0.689 RESID 79 (E): CA 58.324 58.324 58.479 -0.155 RESID 79 (E): CB 29.134 29.134 29.219 -0.085 RESID 79 (E): H 7.888 7.888 8.292 -0.404 RESID 80 (A): N 120.528 120.528 118.698 1.830 RESID 80 (A): HA 4.102 4.102 4.430 -0.328 RESID 80 (A): C 178.142 178.142 176.357 1.785 RESID 80 (A): CA 53.067 53.067 52.859 0.208 RESID 80 (A): CB 19.272 19.272 20.700 -1.428 RESID 80 (A): H 7.175 7.175 8.028 -0.853 RESID 81 (E): N 115.377 115.377 117.297 -1.920 RESID 81 (E): HA 4.762 4.762 4.862 -0.100 RESID 81 (E): C 171.047 171.047 174.969 -3.922 RESID 81 (E): CA 52.198 52.198 52.661 -0.463 RESID 81 (E): CB 30.693 30.693 29.303 1.390 RESID 81 (E): H 7.457 7.457 7.484 -0.027 RESID 82 (P): HA 4.697 4.697 4.179 0.518 RESID 82 (P): C 177.636 177.636 177.022 0.614 RESID 82 (P): CA 62.591 62.591 63.584 -0.993 RESID 82 (P): CB 32.832 32.832 32.025 0.807 RESID 83 (R): N 118.488 118.488 118.275 0.213 RESID 83 (R): HA 4.574 4.574 4.592 -0.018 RESID 83 (R): C 176.870 176.870 175.575 1.295 RESID 83 (R): CA 57.044 57.044 57.206 -0.162 RESID 83 (R): CB 31.176 31.176 30.654 0.522 RESID 83 (R): H 8.554 8.554 8.213 0.341 RESID 84 (V): N 111.376 111.376 120.757 -9.381 RESID 84 (V): HA 5.027 5.027 4.996 0.031 RESID 84 (V): C 174.302 174.302 174.546 -0.244 RESID 84 (V): CA 58.543 58.543 59.234 -0.691 RESID 84 (V): CB 34.690 34.690 34.095 0.595 RESID 84 (V): H 8.304 8.304 8.421 -0.117 RESID 85 (L): N 122.000 122.000 122.636 -0.636 RESID 85 (L): HA 5.328 5.328 5.149 0.179 RESID 85 (L): C 175.491 175.491 174.327 1.164 RESID 85 (L): CA 52.866 52.866 53.215 -0.349 RESID 85 (L): CB 47.122 47.122 46.792 0.330 RESID 85 (L): H 8.095 8.095 8.817 -0.722 RESID 86 (R): N 119.409 119.409 121.599 -2.190 RESID 86 (R): HA 5.470 5.470 5.339 0.131 RESID 86 (R): C 174.928 174.928 173.414 1.514 RESID 86 (R): CA 54.202 54.202 54.865 -0.663 RESID 86 (R): CB 35.635 35.635 34.294 1.341 RESID 86 (R): H 8.851 8.851 8.154 0.697 RESID 87 (L): N 122.550 122.550 124.085 -1.535 RESID 87 (L): HA 5.074 5.074 5.036 0.038 RESID 87 (L): C 174.406 174.406 174.285 0.121 RESID 87 (L): CA 55.004 55.004 53.863 1.141 RESID 87 (L): CB 48.124 48.124 46.423 1.701 RESID 87 (L): H 8.798 8.798 8.052 0.746 RESID 88 (N): N 125.347 125.347 123.379 1.968 RESID 88 (N): HA 5.423 5.423 5.405 0.018 RESID 88 (N): C 176.576 176.576 176.882 -0.306 RESID 88 (N): CA 50.863 50.863 51.180 -0.317 RESID 88 (N): CB 40.577 40.577 39.872 0.705 RESID 88 (N): H 7.376 7.376 8.081 -0.705 RESID 89 (E): N 114.953 114.953 118.670 -3.717 RESID 89 (E): HA 3.396 3.396 4.307 -0.911 RESID 89 (E): C 176.684 176.684 177.150 -0.466 RESID 89 (E): CA 58.540 58.540 58.719 -0.179 RESID 89 (E): CB 27.870 27.870 29.092 -1.222 RESID 89 (E): H 7.586 7.586 8.249 -0.663 RESID 90 (S): N 117.110 117.110 113.870 3.240 RESID 90 (S): HA 4.442 4.442 4.337 0.105 RESID 90 (S): C 174.051 174.051 174.961 -0.910 RESID 90 (S): CA 58.895 58.895 58.154 0.741 RESID 90 (S): CB 63.886 63.886 63.342 0.544 RESID 90 (S): H 7.385 7.385 7.653 -0.268 RESID 91 (L): N 116.559 116.559 119.532 -2.973 RESID 91 (L): HA 3.697 3.697 4.051 -0.354 RESID 91 (L): C 175.825 175.825 175.883 -0.058 RESID 91 (L): CA 56.042 56.042 56.297 -0.255 RESID 91 (L): CB 37.705 37.705 38.874 -1.169 RESID 91 (L): H 8.704 8.704 7.835 0.869 RESID 92 (T): N 115.529 115.529 115.895 -0.366 RESID 92 (T): HA 4.254 4.254 4.445 -0.191 RESID 92 (T): C 173.425 173.425 173.085 0.340 RESID 92 (T): CA 62.617 62.617 62.581 0.036 RESID 92 (T): CB 69.096 69.096 69.548 -0.452 RESID 92 (T): H 7.704 7.704 8.358 -0.654 RESID 93 (A): N 130.459 130.459 131.259 -0.800 RESID 93 (A): HA 5.687 5.687 5.392 0.295 RESID 93 (A): C 177.201 177.201 175.477 1.724 RESID 93 (A): CA 50.262 50.262 49.566 0.696 RESID 93 (A): CB 21.810 21.810 22.067 -0.258 RESID 93 (A): H 9.002 9.002 8.411 0.591 RESID 94 (V): N 117.872 117.872 120.223 -2.351 RESID 94 (V): HA 4.904 4.904 4.766 0.138 RESID 94 (V): C 173.613 173.613 173.868 -0.255 RESID 94 (V): CA 59.679 59.679 61.346 -1.667 RESID 94 (V): CB 36.036 36.036 36.238 -0.202 RESID 94 (V): H 8.833 8.833 8.295 0.538 RESID 95 (V): N 121.842 121.842 127.915 -6.073 RESID 95 (V): HA 5.253 5.253 4.927 0.326 RESID 95 (V): C 174.552 174.552 173.634 0.918 RESID 95 (V): CA 57.942 57.942 58.402 -0.460 RESID 95 (V): CB 34.900 34.900 34.191 0.709 RESID 95 (V): H 9.286 9.286 8.893 0.393 RESID 96 (C): N 126.839 126.839 124.554 2.285 RESID 96 (C): HA 5.423 5.423 4.965 0.458 RESID 96 (C): C 174.135 174.135 175.525 -1.390 RESID 96 (C): CA 54.269 54.269 58.014 -3.745 RESID 96 (C): CB 46.455 46.455 30.764 15.691 RESID 96 (C): H 9.452 9.452 9.011 0.441 RESID 97 (G): N 109.718 109.718 108.549 1.169 RESID 97 (G): C 172.639 172.639 172.777 -0.138 RESID 97 (G): CA 46.388 46.388 45.177 1.211 RESID 97 (G): H 8.355 8.355 8.778 -0.423 RESID 98 (K): N 114.844 114.844 119.213 -4.369 RESID 98 (K): HA 4.744 4.744 4.561 0.183 RESID 98 (K): C 174.051 174.051 174.373 -0.322 RESID 98 (K): CA 54.336 54.336 55.254 -0.918 RESID 98 (K): CB 35.528 35.528 35.360 0.168 RESID 98 (K): H 7.632 7.632 7.805 -0.173 RESID 99 (M): N 124.801 124.801 127.106 -2.305 RESID 99 (M): HA 5.017 5.017 4.721 0.296 RESID 99 (M): C 176.337 176.337 174.495 1.842 RESID 99 (M): CA 54.803 54.803 55.258 -0.455 RESID 99 (M): CB 34.646 34.646 33.496 1.150 RESID 99 (M): H 8.759 8.759 8.672 0.087 RESID 100 (K): N 126.252 126.252 125.176 1.076 RESID 100 (K): HA 4.376 4.376 4.345 0.031 RESID 100 (K): C 177.222 177.222 177.166 0.056 RESID 100 (K): CA 56.455 56.455 57.329 -0.874 RESID 100 (K): CB 32.429 32.429 33.130 -0.701 RESID 100 (K): H 8.602 8.602 8.046 0.556 RESID 101 (G): N 108.944 108.944 106.382 2.562 RESID 101 (G): C 173.613 173.613 174.296 -0.683 RESID 101 (G): CA 44.585 44.585 44.530 0.055 RESID 101 (G): H 8.385 8.385 7.686 0.699 RESID 102 (K): N 118.594 118.594 120.405 -1.811 RESID 102 (K): HA 4.414 4.414 4.082 0.332 RESID 102 (K): C 176.867 176.867 176.357 0.510 RESID 102 (K): CA 55.872 55.872 57.768 -1.896 RESID 102 (K): CB 33.023 33.023 31.513 1.510 RESID 102 (K): H 8.436 8.436 8.336 0.100 RESID 103 (G): N 110.581 110.581 108.511 2.070 RESID 103 (G): C 171.631 171.631 172.988 -1.357 RESID 103 (G): CA 45.920 45.920 44.004 1.916 RESID 103 (G): H 8.443 8.443 8.016 0.427 RESID 104 (S): N 113.710 113.710 115.242 -1.532 RESID 104 (S): HA 4.697 4.697 4.775 -0.078 RESID 104 (S): C 174.680 174.680 173.997 0.683 RESID 104 (S): CA 57.331 57.331 57.038 0.293 RESID 104 (S): CB 66.178 66.178 66.572 -0.394 RESID 104 (S): H 8.535 8.535 7.950 0.585 RESID 105 (C): N 118.835 118.835 121.812 -2.977 RESID 105 (C): HA 4.612 4.612 4.389 0.223 RESID 105 (C): C 176.502 176.502 175.703 0.799 RESID 105 (C): CA 57.136 57.136 59.792 -2.656 RESID 105 (C): CB 40.412 40.412 26.508 13.904 RESID 105 (C): H 10.009 10.009 8.978 1.031 RESID 106 (T): N 107.957 107.957 110.026 -2.069 RESID 106 (T): HA 4.574 4.574 3.961 0.613 RESID 106 (T): C 175.178 175.178 173.344 1.834 RESID 106 (T): CA 61.014 61.014 64.775 -3.761 RESID 106 (T): CB 68.495 68.495 67.689 0.806 RESID 106 (T): H 8.030 8.030 8.494 -0.464 RESID 107 (D): N 120.763 120.763 122.400 -1.637 RESID 107 (D): HA 4.320 4.320 4.815 -0.495 RESID 107 (D): C 177.264 177.264 176.055 1.209 RESID 107 (D): CA 55.004 55.004 54.467 0.537 RESID 107 (D): CB 40.844 40.844 43.168 -2.324 RESID 107 (D): H 7.531 7.531 7.656 -0.125 RESID 108 (G): N 108.602 108.602 109.236 -0.634 RESID 108 (G): C 174.698 174.698 173.594 1.104 RESID 108 (G): CA 45.653 45.653 44.888 0.765 RESID 108 (G): H 8.591 8.591 7.559 1.032 RESID 109 (E): N 120.191 120.191 121.940 -1.749 RESID 109 (E): HA 4.452 4.452 4.233 0.219 RESID 109 (E): C 176.472 176.472 176.399 0.073 RESID 109 (E): CA 55.678 55.678 57.645 -1.967 RESID 109 (E): CB 30.884 30.884 30.545 0.339 RESID 109 (E): H 8.292 8.292 8.198 0.094 RESID 110 (E): N 116.857 116.857 120.588 -3.731 RESID 110 (E): HA 4.216 4.216 4.295 -0.079 RESID 110 (E): C 176.381 176.381 174.960 1.421 RESID 110 (E): CA 57.136 57.136 56.777 0.359 RESID 110 (E): CB 31.273 31.273 31.407 -0.134 RESID 110 (E): H 9.028 9.028 8.670 0.358 RESID 111 (I): N 109.164 109.164 114.470 -5.306 RESID 111 (I): HA 4.835 4.835 4.983 -0.148 RESID 111 (I): C 176.868 176.868 174.460 2.408 RESID 111 (I): CA 59.142 59.142 59.332 -0.190 RESID 111 (I): CB 43.115 43.115 41.498 1.617 RESID 111 (I): H 7.022 7.022 7.286 -0.264 RESID 112 (F): N 118.509 118.509 123.638 -5.129 RESID 112 (F): HA 5.112 5.112 4.848 0.265 RESID 112 (F): C 174.171 174.171 173.448 0.723 RESID 112 (F): CA 57.791 57.791 55.768 2.023 RESID 112 (F): CB 42.859 42.859 39.303 3.556 RESID 112 (F): H 8.605 8.605 8.055 0.550 RESID 113 (R): N 119.908 119.908 122.284 -2.376 RESID 113 (R): HA 4.772 4.772 4.422 0.350 RESID 113 (R): C 176.930 176.930 174.521 2.409 RESID 113 (R): CA 55.404 55.404 54.982 0.422 RESID 113 (R): CB 33.431 33.431 32.360 1.071 RESID 113 (R): H 9.352 9.352 7.594 1.758 RESID 114 (G): N 109.477 109.477 113.125 -3.648 RESID 114 (G): C 173.738 173.738 172.437 1.301 RESID 114 (G): CA 44.451 44.451 45.166 -0.715 RESID 114 (G): H 8.467 8.467 8.468 -0.001 RESID 115 (N): N 119.193 119.193 121.497 -2.304 RESID 115 (N): HA 4.734 4.734 5.042 -0.308 RESID 115 (N): C 173.530 173.530 173.832 -0.302 RESID 115 (N): CA 52.733 52.733 52.393 0.340 RESID 115 (N): CB 39.642 39.642 41.051 -1.409 RESID 115 (N): H 8.523 8.523 8.574 -0.051 RESID 116 (D): N 120.602 120.602 123.248 -2.646 RESID 116 (D): HA 5.083 5.083 5.001 0.082 RESID 116 (D): C 174.030 174.030 174.687 -0.657 RESID 116 (D): CA 54.269 54.269 52.941 1.328 RESID 116 (D): CB 43.983 43.983 42.482 1.501 RESID 116 (D): H 8.098 8.098 8.561 -0.463 RESID 117 (A): N 123.146 123.146 122.026 1.120 RESID 117 (A): HA 4.716 4.716 4.515 0.201 RESID 117 (A): C 175.345 175.345 176.051 -0.706 RESID 117 (A): CA 50.462 50.462 50.813 -0.351 RESID 117 (A): CB 23.145 23.145 21.715 1.430 RESID 117 (A): H 8.979 8.979 8.305 0.674 RESID 118 (E): N 115.917 115.917 115.918 -0.001 RESID 118 (E): HA 3.895 3.895 3.999 -0.104 RESID 118 (E): C 177.181 177.181 174.791 2.390 RESID 118 (E): CA 56.358 56.358 57.453 -1.095 RESID 118 (E): CB 26.752 26.752 27.350 -0.598 RESID 118 (E): H 8.829 8.829 8.749 0.080 RESID 119 (C): N 119.476 119.476 116.733 2.743 RESID 119 (C): HA 5.470 5.470 5.426 0.044 RESID 119 (C): C 174.738 174.738 174.634 0.104 RESID 119 (C): CA 56.164 56.164 57.188 -1.024 RESID 119 (C): CB 44.458 44.458 31.231 13.227 RESID 119 (C): H 8.671 8.671 8.174 0.497 RESID 120 (R): N 123.444 123.444 120.967 2.477 RESID 120 (R): HA 4.925 4.925 5.028 -0.103 RESID 120 (R): C 172.028 172.028 173.137 -1.109 RESID 120 (R): CA 53.668 53.668 52.882 0.786 RESID 120 (R): CB 31.561 31.561 30.218 1.343 RESID 120 (R): H 9.238 9.238 9.203 0.035 RESID 121 (P): HA 4.546 4.546 4.750 -0.204 RESID 121 (P): C 176.138 176.138 175.554 0.584 RESID 121 (P): CA 64.020 64.020 62.898 1.122 RESID 121 (P): CB 32.162 32.162 32.010 0.152 RESID 122 (F): N 124.392 124.392 125.601 -1.209 RESID 122 (F): HA 4.706 4.706 4.776 -0.070 RESID 122 (F): C 175.032 175.032 174.267 0.765 RESID 122 (F): CA 57.408 57.408 56.211 1.197 RESID 122 (F): CB 40.377 40.377 42.865 -2.488 RESID 122 (F): H 8.335 8.335 8.942 -0.607 RESID 123 (T): N 118.912 118.912 115.200 3.712 RESID 123 (T): HA 4.140 4.140 4.566 -0.426 RESID 123 (T): C 173.071 173.071 173.433 -0.362 RESID 123 (T): CA 60.948 60.948 59.921 1.027 RESID 123 (T): CB 69.430 69.430 70.388 -0.958 RESID 123 (T): H 8.146 8.146 7.876 0.270 N HA C CA CB H RESID 8 (S): 1.487 0.020 -0.122 0.610 0.559 0.706 RESID 9 (A): -2.124 0.070 1.391 0.243 -0.240 -0.197 RESID 10 (N): 9.637 0.120 -0.017 -0.083 3.007 0.994 RESID 11 (L): 4.903 0.875 1.231 0.953 1.340 0.353 RESID 12 (R): -0.860 0.042 0.562 1.806 1.220 -0.355 RESID 13 (A): 1.984 0.036 1.455 -0.253 -0.242 -0.227 RESID 14 (A): 1.067 -0.240 -0.507 1.145 -0.511 0.677 RESID 15 (H): 0.730 -0.435 -0.753 0.003 1.708 -0.311 RESID 16 (A): 0.059 -0.470 1.820 1.478 -0.910 0.368 RESID 17 (A): -1.393 0.072 0.828 -0.301 1.673 0.234 RESID 18 (L): 1.859 -0.256 -0.600 1.339 0.841 -0.039 RESID 19 (L): -1.730 -0.293 1.204 -0.350 0.353 0.462 RESID 20 (E): 1.885 0.025 0.997 -0.058 -0.109 -0.624 RESID 21 (N): 1.097 -0.201 -0.020 0.090 1.698 0.100 RESID 22 (A): 1.309 -0.229 -0.475 0.192 -0.342 0.430 RESID 23 (R): 3.294 -0.017 1.236 1.042 -0.028 -0.086 RESID 24 (F): 0.633 -0.026 -0.529 -0.307 -1.112 -0.018 RESID 25 (M): 1.339 -0.250 0.853 -1.124 -1.782 -0.730 RESID 26 (E): 0.490 0.061 0.082 0.420 -0.053 -0.089 RESID 27 (Q): 2.550 -0.110 0.100 0.614 -0.686 -0.279 RESID 28 (F): 2.421 -0.183 0.172 0.481 0.345 0.230 RESID 29 (Y): 2.029 -0.359 2.087 -0.557 0.128 0.620 RESID 30 (A): 0.916 -0.060 -3.761 0.609 -0.438 0.330 RESID 31 (K): -0.761 -0.022 0.528 -0.077 -0.215 -0.764 RESID 32 (K): 0.309 -0.147 1.076 -0.402 -0.645 0.421 RESID 33 (G): 2.951 ----- -1.655 0.010 ----- 0.772 RESID 34 (S): -4.609 -1.140 -0.953 -1.438 -1.863 -1.001 RESID 35 (F): -2.017 0.373 -3.052 -0.530 0.437 0.287 RESID 36 (K): -5.475 0.075 0.080 -0.793 -0.436 0.325 RESID 37 (L): 6.511 -0.290 0.548 2.214 2.046 0.115 RESID 38 (T): -3.542 0.114 0.690 -1.657 1.141 0.807 RESID 39 (S): -8.896 -0.313 -0.061 0.896 -0.284 -0.008 RESID 40 (T): 16.407 0.584 1.660 -2.828 2.147 -0.715 RESID 41 (K): 6.045 0.105 0.607 1.019 1.320 -0.370 RESID 42 (W): 1.732 -0.002 -1.260 1.449 0.086 -0.093 RESID 43 (P): ----- -0.052 -1.175 -0.171 -0.246 ----- RESID 44 (E): -2.644 -0.177 -0.752 -0.451 -0.994 -0.328 RESID 45 (L): 2.924 -0.735 1.325 -0.823 -0.207 0.240 RESID 46 (P): ----- -0.004 1.730 0.195 -0.363 ----- RESID 47 (V): 1.818 0.330 -0.523 -0.062 -0.816 -0.065 RESID 48 (K): -0.043 -0.365 1.326 1.395 0.238 0.205 RESID 49 (E): 0.642 0.617 0.438 -0.658 0.873 -0.075 RESID 50 (A): -4.087 -0.086 1.299 -0.034 3.228 -0.064 RESID 51 (G): 4.101 ----- -0.845 1.662 ----- 0.962 RESID 52 (G): -2.852 ----- 1.057 0.859 ----- 0.347 RESID 53 (F): 0.848 -0.260 1.373 2.081 -1.909 0.624 RESID 54 (C): -1.354 0.613 -0.213 -1.035 15.350 0.654 RESID 55 (I): -3.325 0.276 -0.486 0.263 -0.452 -0.396 RESID 56 (R): 1.035 -0.089 0.757 -0.770 1.450 0.856 RESID 57 (M): -0.368 0.181 -0.149 -1.023 -1.741 0.288 RESID 58 (S): -3.462 0.802 0.754 -3.359 0.061 0.024 RESID 59 (G): 8.399 ----- -1.672 -1.380 ----- 0.753 RESID 60 (Q): 2.629 -0.102 0.316 -0.150 -0.539 0.257 RESID 61 (A): 3.335 -0.556 -0.796 0.496 -1.812 0.368 RESID 62 (K): -3.976 -0.053 0.131 0.540 -0.214 0.217 RESID 63 (G): -2.158 ----- 0.395 0.437 ----- -0.247 RESID 64 (I): 0.353 0.096 -0.367 0.892 -2.503 -0.165 RESID 65 (L): 4.193 0.085 2.195 -0.876 0.761 -0.187 RESID 66 (E): -4.192 -0.481 0.581 1.135 -3.014 0.122 RESID 67 (G): -3.617 ----- 0.210 0.485 ----- 0.676 RESID 68 (K): -1.028 0.657 1.158 -0.077 1.316 -0.332 RESID 69 (F): -6.654 -0.024 -1.643 3.272 0.576 0.285 RESID 70 (T): -2.340 -0.166 -0.073 1.027 -0.572 0.081 RESID 71 (L): 4.964 -0.228 ----- 0.371 0.995 1.208 RESID 72 (K): 0.696 0.373 -2.837 0.077 3.147 1.188 RESID 73 (A): 0.017 0.377 -0.354 -0.557 -0.858 0.205 RESID 74 (V): 2.685 0.147 -1.258 0.699 0.021 -0.074 RESID 75 (A): 1.840 0.081 -1.580 0.991 0.721 1.723 RESID 76 (L): -3.914 -0.268 0.161 1.017 -0.247 -0.629 RESID 77 (D): 0.272 0.023 -0.796 -2.200 -0.191 -0.511 RESID 78 (R): 3.047 -0.018 0.957 -0.899 0.510 1.153 RESID 79 (E): -0.441 -0.017 0.689 -0.155 -0.085 -0.404 RESID 80 (A): 1.830 -0.328 1.785 0.208 -1.428 -0.853 RESID 81 (E): -1.920 -0.100 -3.922 -0.463 1.390 -0.027 RESID 82 (P): ----- 0.518 0.614 -0.993 0.807 ----- RESID 83 (R): 0.213 -0.018 1.295 -0.162 0.522 0.341 RESID 84 (V): -9.381 0.031 -0.244 -0.691 0.595 -0.117 RESID 85 (L): -0.636 0.179 1.164 -0.349 0.330 -0.722 RESID 86 (R): -2.190 0.131 1.514 -0.663 1.341 0.697 RESID 87 (L): -1.535 0.038 0.121 1.141 1.701 0.746 RESID 88 (N): 1.968 0.018 -0.306 -0.317 0.705 -0.705 RESID 89 (E): -3.717 -0.911 -0.466 -0.179 -1.222 -0.663 RESID 90 (S): 3.240 0.105 -0.910 0.741 0.544 -0.268 RESID 91 (L): -2.973 -0.354 -0.058 -0.255 -1.169 0.869 RESID 92 (T): -0.366 -0.191 0.340 0.036 -0.452 -0.654 RESID 93 (A): -0.800 0.295 1.724 0.696 -0.258 0.591 RESID 94 (V): -2.351 0.138 -0.255 -1.667 -0.202 0.538 RESID 95 (V): -6.073 0.326 0.918 -0.460 0.709 0.393 RESID 96 (C): 2.285 0.458 -1.390 -3.745 15.691 0.441 RESID 97 (G): 1.169 ----- -0.138 1.211 ----- -0.423 RESID 98 (K): -4.369 0.183 -0.322 -0.918 0.168 -0.173 RESID 99 (M): -2.305 0.296 1.842 -0.455 1.150 0.087 RESID 100 (K): 1.076 0.031 0.056 -0.874 -0.701 0.556 RESID 101 (G): 2.562 ----- -0.683 0.055 ----- 0.699 RESID 102 (K): -1.811 0.332 0.510 -1.896 1.510 0.100 RESID 103 (G): 2.070 ----- -1.357 1.916 ----- 0.427 RESID 104 (S): -1.532 -0.078 0.683 0.293 -0.394 0.585 RESID 105 (C): -2.977 0.223 0.799 -2.656 13.904 1.031 RESID 106 (T): -2.069 0.613 1.834 -3.761 0.806 -0.464 RESID 107 (D): -1.637 -0.495 1.209 0.537 -2.324 -0.125 RESID 108 (G): -0.634 ----- 1.104 0.765 ----- 1.032 RESID 109 (E): -1.749 0.219 0.073 -1.967 0.339 0.094 RESID 110 (E): -3.731 -0.079 1.421 0.359 -0.134 0.358 RESID 111 (I): -5.306 -0.148 2.408 -0.190 1.617 -0.264 RESID 112 (F): -5.129 0.265 0.723 2.023 3.556 0.550 RESID 113 (R): -2.376 0.350 2.409 0.422 1.071 1.758 RESID 114 (G): -3.648 ----- 1.301 -0.715 ----- -0.001 RESID 115 (N): -2.304 -0.308 -0.302 0.340 -1.409 -0.051 RESID 116 (D): -2.646 0.082 -0.657 1.328 1.501 -0.463 RESID 117 (A): 1.120 0.201 -0.706 -0.351 1.430 0.674 RESID 118 (E): -0.001 -0.104 2.390 -1.095 -0.598 0.080 RESID 119 (C): 2.743 0.044 0.104 -1.024 13.227 0.497 RESID 120 (R): 2.477 -0.103 -1.109 0.786 1.343 0.035 RESID 121 (P): ----- -0.204 0.584 1.122 0.152 ----- RESID 122 (F): -1.209 -0.070 0.765 1.197 -2.488 -0.607 RESID 123 (T): 3.712 -0.426 -0.362 1.027 -0.958 0.270 DATA CS_STAT_INFO N RMS: 3.545 ppm Count: 113 Average Difference: 0.100 +/- 3.559 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 128 Average Difference: -0.005 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 1.209 ppm Count: 116 Average Difference: -0.213 +/- 1.195 ppm DATA CS_STAT_INFO CA RMS: 1.170 ppm Count: 117 Average Difference: 0.004 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 3.086 ppm Count: 106 Average Difference: -0.716 +/- 3.016 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 113 Average Difference: -0.162 +/- 0.540 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 7 (R): N 122.494 122.494 121.223 1.271 RESID 7 (R): HA 4.350 4.350 4.522 -0.172 RESID 7 (R): C 177.037 177.037 174.641 2.396 RESID 7 (R): CA 56.724 56.724 56.599 0.125 RESID 7 (R): CB 30.881 30.881 30.994 -0.113 RESID 7 (R): H 8.649 8.649 8.512 0.137 RESID 8 (S): N 117.535 117.535 117.710 -0.175 RESID 8 (S): HA 4.384 4.384 4.663 -0.279 RESID 8 (S): C 174.613 174.613 173.469 1.144 RESID 8 (S): CA 59.412 59.412 57.381 2.031 RESID 8 (S): CB 63.686 63.686 63.965 -0.279 RESID 8 (S): H 8.522 8.522 8.290 0.232 RESID 9 (A): N 126.336 126.336 127.238 -0.902 RESID 9 (A): HA 4.465 4.465 4.462 0.003 RESID 9 (A): C 178.349 178.349 178.931 -0.582 RESID 9 (A): CA 53.067 53.067 52.613 0.454 RESID 9 (A): CB 18.914 18.914 19.705 -0.791 RESID 9 (A): H 8.415 8.415 8.380 0.035 RESID 10 (N): N 121.438 121.438 118.757 2.681 RESID 10 (N): HA 4.686 4.686 4.741 -0.055 RESID 10 (N): C 175.571 175.571 175.599 -0.028 RESID 10 (N): CA 53.247 53.247 52.661 0.586 RESID 10 (N): CB 39.125 39.125 36.693 2.432 RESID 10 (N): H 9.263 9.263 9.210 0.053 RESID 11 (L): N 125.021 125.021 119.683 5.338 RESID 11 (L): HA 3.621 3.621 2.796 0.825 RESID 11 (L): C 178.567 178.567 178.136 0.431 RESID 11 (L): CA 58.886 58.886 57.138 1.748 RESID 11 (L): CB 42.260 42.260 41.321 0.939 RESID 11 (L): H 8.560 8.560 7.968 0.592 RESID 12 (R): N 117.977 117.977 119.432 -1.455 RESID 12 (R): HA 4.134 4.134 4.062 0.072 RESID 12 (R): C 179.350 179.350 178.712 0.638 RESID 12 (R): CA 60.347 60.347 59.030 1.317 RESID 12 (R): CB 29.691 29.691 28.870 0.821 RESID 12 (R): H 8.114 8.114 7.978 0.136 RESID 13 (A): N 123.280 123.280 121.070 2.210 RESID 13 (A): HA 4.213 4.213 4.150 0.063 RESID 13 (A): C 180.957 180.957 179.627 1.330 RESID 13 (A): CA 54.402 54.402 54.816 -0.414 RESID 13 (A): CB 17.869 17.869 18.061 -0.192 RESID 13 (A): H 7.871 7.871 8.002 -0.131 RESID 14 (A): N 122.111 122.111 120.658 1.453 RESID 14 (A): HA 3.705 3.705 3.888 -0.183 RESID 14 (A): C 178.578 178.578 178.848 -0.270 RESID 14 (A): CA 55.404 55.404 54.547 0.857 RESID 14 (A): CB 17.260 17.260 17.870 -0.610 RESID 14 (A): H 7.930 7.930 7.287 0.643 RESID 15 (H): N 118.502 118.502 117.398 1.104 RESID 15 (H): HA 3.776 3.776 4.229 -0.453 RESID 15 (H): C 176.304 176.304 176.986 -0.682 RESID 15 (H): CA 60.031 60.031 59.956 0.075 RESID 15 (H): CB 31.370 31.370 29.641 1.729 RESID 15 (H): H 8.422 8.422 8.668 -0.246 RESID 16 (A): N 120.116 120.116 119.807 0.309 RESID 16 (A): HA 3.854 3.854 4.316 -0.462 RESID 16 (A): C 180.644 180.644 178.761 1.883 RESID 16 (A): CA 55.471 55.471 53.799 1.672 RESID 16 (A): CB 17.802 17.802 18.817 -1.015 RESID 16 (A): H 7.980 7.980 7.480 0.500 RESID 17 (A): N 121.281 121.281 123.443 -2.162 RESID 17 (A): HA 4.176 4.176 4.055 0.121 RESID 17 (A): C 180.122 180.122 179.158 0.964 RESID 17 (A): CA 54.469 54.469 54.898 -0.429 RESID 17 (A): CB 20.140 20.140 18.542 1.598 RESID 17 (A): H 7.465 7.465 7.574 -0.109 RESID 18 (L): N 120.262 120.262 118.223 2.039 RESID 18 (L): HA 3.807 3.807 4.164 -0.357 RESID 18 (L): C 178.766 178.766 179.547 -0.781 RESID 18 (L): CA 58.744 58.744 57.374 1.370 RESID 18 (L): CB 40.711 40.711 39.920 0.791 RESID 18 (L): H 8.468 8.468 8.506 -0.038 RESID 19 (L): N 119.078 119.078 121.114 -2.036 RESID 19 (L): HA 3.862 3.862 4.204 -0.342 RESID 19 (L): C 179.517 179.517 178.403 1.114 RESID 19 (L): CA 58.009 58.009 58.542 -0.533 RESID 19 (L): CB 41.445 41.445 41.079 0.366 RESID 19 (L): H 8.029 8.029 7.587 0.442 RESID 20 (E): N 121.499 121.499 119.945 1.554 RESID 20 (E): HA 4.027 4.027 4.022 0.005 RESID 20 (E): C 180.289 180.289 179.393 0.896 RESID 20 (E): CA 59.879 59.879 59.572 0.308 RESID 20 (E): CB 29.290 29.290 29.356 -0.066 RESID 20 (E): H 7.895 7.895 8.595 -0.700 RESID 21 (N): N 119.066 119.066 117.296 1.770 RESID 21 (N): HA 4.538 4.538 4.583 -0.045 RESID 21 (N): C 177.368 177.368 176.990 0.378 RESID 21 (N): CA 55.872 55.872 55.152 0.720 RESID 21 (N): CB 40.444 40.444 38.578 1.866 RESID 21 (N): H 8.373 8.373 8.490 -0.117 RESID 22 (A): N 125.274 125.274 123.854 1.420 RESID 22 (A): HA 3.773 3.773 3.930 -0.157 RESID 22 (A): C 179.402 179.402 179.550 -0.148 RESID 22 (A): CA 55.471 55.471 55.238 0.233 RESID 22 (A): CB 18.220 18.220 18.822 -0.602 RESID 22 (A): H 8.886 8.886 8.246 0.640 RESID 23 (R): N 119.945 119.945 117.748 2.197 RESID 23 (R): HA 4.197 4.197 4.063 0.134 RESID 23 (R): C 179.726 179.726 178.356 1.370 RESID 23 (R): CA 59.812 59.812 59.137 0.675 RESID 23 (R): CB 29.691 29.691 29.701 -0.010 RESID 23 (R): H 8.168 8.168 8.514 -0.346 RESID 24 (F): N 121.222 121.222 120.375 0.847 RESID 24 (F): HA 4.367 4.367 4.685 -0.318 RESID 24 (F): C 177.410 177.410 177.926 -0.516 RESID 24 (F): CA 61.348 61.348 61.355 -0.007 RESID 24 (F): CB 37.906 37.906 39.064 -1.158 RESID 24 (F): H 7.658 7.658 7.670 -0.012 RESID 25 (M): N 120.355 120.355 117.724 2.631 RESID 25 (M): HA 4.300 4.300 4.393 -0.093 RESID 25 (M): C 179.371 179.371 178.743 0.628 RESID 25 (M): CA 55.939 55.939 57.966 -2.027 RESID 25 (M): CB 29.424 29.424 31.041 -1.617 RESID 25 (M): H 8.358 8.358 8.538 -0.180 RESID 26 (E): N 120.164 120.164 119.157 1.007 RESID 26 (E): HA 4.338 4.338 4.249 0.089 RESID 26 (E): C 179.934 179.934 179.795 0.139 RESID 26 (E): CA 60.053 60.053 59.444 0.609 RESID 26 (E): CB 29.484 29.484 28.856 0.628 RESID 26 (E): H 8.441 8.441 8.439 0.002 RESID 27 (Q): N 121.309 121.309 119.547 1.762 RESID 27 (Q): HA 4.132 4.132 4.187 -0.055 RESID 27 (Q): C 178.307 178.307 178.308 -0.001 RESID 27 (Q): CA 58.610 58.610 58.586 0.025 RESID 27 (Q): CB 28.088 28.088 29.002 -0.914 RESID 27 (Q): H 8.001 8.001 8.082 -0.081 RESID 28 (F): N 124.569 124.569 121.645 2.924 RESID 28 (F): HA 3.814 3.814 4.151 -0.337 RESID 28 (F): C 177.717 177.717 177.523 0.194 RESID 28 (F): CA 62.192 62.192 61.274 0.918 RESID 28 (F): CB 39.343 39.343 39.400 -0.057 RESID 28 (F): H 8.760 8.760 8.638 0.122 RESID 29 (Y): N 121.726 121.726 119.390 2.336 RESID 29 (Y): HA 3.795 3.795 3.850 -0.055 RESID 29 (Y): C 179.079 179.079 176.825 2.254 RESID 29 (Y): CA 60.948 60.948 61.104 -0.156 RESID 29 (Y): CB 38.707 38.707 38.352 0.355 RESID 29 (Y): H 8.956 8.956 8.711 0.245 RESID 30 (A): N 121.142 121.142 119.826 1.316 RESID 30 (A): HA 4.048 4.048 4.106 -0.058 RESID 30 (A): C 174.781 174.781 178.406 -3.625 RESID 30 (A): CA 54.870 54.870 54.105 0.765 RESID 30 (A): CB 17.869 17.869 18.305 -0.436 RESID 30 (A): H 8.063 8.063 7.693 0.370 RESID 31 (K): N 114.745 114.745 115.507 -0.762 RESID 31 (K): HA 4.188 4.188 4.250 -0.062 RESID 31 (K): C 177.744 177.744 176.991 0.753 RESID 31 (K): CA 57.408 57.408 57.474 -0.066 RESID 31 (K): CB 33.175 33.175 33.490 -0.315 RESID 31 (K): H 7.172 7.172 7.842 -0.670 RESID 32 (K): N 117.388 117.388 117.114 0.274 RESID 32 (K): HA 4.113 4.113 4.231 -0.118 RESID 32 (K): C 177.747 177.747 176.310 1.437 RESID 32 (K): CA 55.805 55.805 56.096 -0.291 RESID 32 (K): CB 33.898 33.898 34.610 -0.712 RESID 32 (K): H 8.154 8.154 7.746 0.408 RESID 33 (G): N 109.017 109.017 105.931 3.086 RESID 33 (G): C 171.798 171.798 173.079 -1.281 RESID 33 (G): CA 44.651 44.651 44.594 0.056 RESID 33 (G): H 8.945 8.945 7.977 0.968 RESID 34 (S): N 110.165 110.165 114.558 -4.393 RESID 34 (S): HA 4.136 4.136 4.665 -0.529 RESID 34 (S): C 172.862 172.862 173.072 -0.210 RESID 34 (S): CA 56.673 56.673 57.469 -0.796 RESID 34 (S): CB 64.621 64.621 66.293 -1.672 RESID 34 (S): H 6.756 6.756 7.477 -0.721 RESID 35 (F): N 121.132 121.132 121.271 -0.139 RESID 35 (F): HA 5.114 5.114 5.033 0.081 RESID 35 (F): C 172.888 172.888 175.830 -2.942 RESID 35 (F): CA 59.260 59.260 59.874 -0.614 RESID 35 (F): CB 40.488 40.488 40.192 0.296 RESID 35 (F): H 9.403 9.403 8.598 0.805 RESID 36 (K): N 114.841 114.841 119.342 -4.501 RESID 36 (K): HA 4.384 4.384 4.685 -0.301 RESID 36 (K): C 177.118 177.118 176.120 0.998 RESID 36 (K): CA 56.272 56.272 56.416 -0.144 RESID 36 (K): CB 33.097 33.097 34.084 -0.987 RESID 36 (K): H 8.536 8.536 8.155 0.381 RESID 37 (L): N 124.789 124.789 118.172 6.617 RESID 37 (L): HA 4.450 4.450 4.775 -0.325 RESID 37 (L): C 177.535 177.535 176.998 0.537 RESID 37 (L): CA 57.742 57.742 55.252 2.490 RESID 37 (L): CB 44.251 44.251 42.743 1.508 RESID 37 (L): H 8.503 8.503 8.439 0.064 RESID 38 (T): N 108.556 108.556 113.174 -4.618 RESID 38 (T): HA 4.619 4.619 4.610 0.009 RESID 38 (T): C 173.947 173.947 172.925 1.022 RESID 38 (T): CA 58.944 58.944 60.440 -1.496 RESID 38 (T): CB 71.818 71.818 71.000 0.818 RESID 38 (T): H 8.189 8.189 7.578 0.611 RESID 39 (S): N 110.757 110.757 116.986 -6.229 RESID 39 (S): HA 4.057 4.057 4.397 -0.340 RESID 39 (S): C 174.904 174.904 174.775 0.129 RESID 39 (S): CA 60.938 60.938 59.242 1.696 RESID 39 (S): CB 63.218 63.218 63.012 0.206 RESID 39 (S): H 8.590 8.590 8.356 0.234 RESID 40 (T): N 129.807 129.807 111.880 17.927 RESID 40 (T): HA 4.453 4.453 3.684 0.769 RESID 40 (T): C 174.928 174.928 173.181 1.747 RESID 40 (T): CA 60.351 60.351 62.708 -2.357 RESID 40 (T): CB 69.910 69.910 68.179 1.731 RESID 40 (T): H 7.570 7.570 8.322 -0.752 RESID 41 (K): N 125.614 125.614 120.412 5.202 RESID 41 (K): HA 4.712 4.712 4.606 0.106 RESID 41 (K): C 174.907 174.907 174.647 0.260 RESID 41 (K): CA 55.738 55.738 54.936 0.802 RESID 41 (K): CB 37.042 37.042 35.395 1.647 RESID 41 (K): H 7.425 7.425 7.743 -0.318 RESID 42 (W): N 124.827 124.827 123.804 1.023 RESID 42 (W): HA 5.102 5.102 5.087 0.015 RESID 42 (W): C 173.384 173.384 174.500 -1.116 RESID 42 (W): CA 54.402 54.402 53.300 1.102 RESID 42 (W): CB 29.891 29.891 30.106 -0.215 RESID 42 (W): H 8.590 8.590 8.418 0.172 RESID 43 (P): HA 4.447 4.447 4.539 -0.092 RESID 43 (P): C 174.990 174.990 176.164 -1.174 RESID 43 (P): CA 62.551 62.551 62.856 -0.305 RESID 43 (P): CB 32.095 32.095 32.404 -0.309 RESID 44 (E): N 120.080 120.080 122.115 -2.035 RESID 44 (E): HA 3.965 3.965 4.188 -0.223 RESID 44 (E): C 175.699 175.699 176.485 -0.786 RESID 44 (E): CA 56.206 56.206 56.120 0.086 RESID 44 (E): CB 29.582 29.582 30.667 -1.085 RESID 44 (E): H 8.134 8.134 8.295 -0.161 RESID 45 (L): N 125.972 125.972 122.820 3.152 RESID 45 (L): HA 3.963 3.963 4.701 -0.738 RESID 45 (L): C 176.242 176.242 175.090 1.152 RESID 45 (L): CA 51.731 51.731 52.355 -0.624 RESID 45 (L): CB 41.312 41.312 41.889 -0.577 RESID 45 (L): H 8.363 8.363 8.139 0.224 RESID 46 (P): HA 4.174 4.174 4.160 0.014 RESID 46 (P): C 177.702 177.702 176.077 1.625 RESID 46 (P): CA 63.820 63.820 63.613 0.207 RESID 46 (P): CB 31.561 31.561 31.894 -0.333 RESID 47 (V): N 119.474 119.474 117.900 1.574 RESID 47 (V): HA 4.235 4.235 3.843 0.392 RESID 47 (V): C 175.178 175.178 175.354 -0.176 RESID 47 (V): CA 62.016 62.016 62.959 -0.943 RESID 47 (V): CB 32.148 32.148 32.585 -0.437 RESID 47 (V): H 7.836 7.836 7.905 -0.069 RESID 48 (K): N 124.385 124.385 123.989 0.396 RESID 48 (K): HA 4.309 4.309 4.633 -0.324 RESID 48 (K): C 176.534 176.534 175.617 0.917 RESID 48 (K): CA 57.141 57.141 56.135 1.006 RESID 48 (K): CB 33.832 33.832 33.488 0.344 RESID 48 (K): H 8.638 8.638 8.364 0.274 RESID 49 (E): N 118.262 118.262 117.793 0.469 RESID 49 (E): HA 5.231 5.231 4.635 0.596 RESID 49 (E): C 174.552 174.552 174.208 0.344 RESID 49 (E): CA 55.271 55.271 55.661 -0.390 RESID 49 (E): CB 33.297 33.297 31.723 1.575 RESID 49 (E): H 7.473 7.473 7.630 -0.157 RESID 50 (A): N 124.186 124.186 128.646 -4.460 RESID 50 (A): HA 4.451 4.451 4.600 -0.149 RESID 50 (A): C 177.890 177.890 176.463 1.427 RESID 50 (A): CA 53.133 53.133 52.331 0.802 RESID 50 (A): CB 23.613 23.613 19.825 3.788 RESID 50 (A): H 8.902 8.902 8.847 0.055 RESID 51 (G): N 109.041 109.041 104.268 4.773 RESID 51 (G): C 173.759 173.759 174.427 -0.668 RESID 51 (G): CA 47.657 47.657 45.577 2.080 RESID 51 (G): H 9.113 9.113 8.639 0.474 RESID 52 (G): N 104.272 104.272 106.744 -2.472 RESID 52 (G): C 174.156 174.156 172.910 1.246 RESID 52 (G): CA 45.520 45.520 45.537 -0.017 RESID 52 (G): H 8.873 8.873 8.276 0.597 RESID 53 (F): N 120.324 120.324 120.069 0.255 RESID 53 (F): HA 5.157 5.157 5.704 -0.547 RESID 53 (F): C 175.574 175.574 174.333 1.241 RESID 53 (F): CA 56.940 56.940 54.772 2.168 RESID 53 (F): CB 41.379 41.379 43.122 -1.743 RESID 53 (F): H 8.278 8.278 7.641 0.637 RESID 54 (C): N 116.465 116.465 117.741 -1.276 RESID 54 (C): HA 5.660 5.660 5.086 0.574 RESID 54 (C): C 173.092 173.092 173.358 -0.266 RESID 54 (C): CA 54.997 54.997 55.929 -0.932 RESID 54 (C): CB 44.496 44.496 28.937 15.559 RESID 54 (C): H 9.911 9.911 9.258 0.653 RESID 55 (I): N 119.910 119.910 123.193 -3.283 RESID 55 (I): HA 5.311 5.311 5.195 0.116 RESID 55 (I): C 175.366 175.366 175.809 -0.443 RESID 55 (I): CA 60.480 60.480 60.108 0.372 RESID 55 (I): CB 40.699 40.699 41.280 -0.581 RESID 55 (I): H 7.971 7.971 8.414 -0.443 RESID 56 (R): N 122.445 122.445 121.001 1.444 RESID 56 (R): HA 4.621 4.621 4.732 -0.111 RESID 56 (R): C 174.948 174.948 174.312 0.636 RESID 56 (R): CA 53.467 53.467 54.016 -0.549 RESID 56 (R): CB 36.410 36.410 35.115 1.295 RESID 56 (R): H 8.927 8.927 8.125 0.802 RESID 57 (M): N 119.875 119.875 120.646 -0.771 RESID 57 (M): HA 4.574 4.574 4.392 0.182 RESID 57 (M): C 175.845 175.845 176.004 -0.159 RESID 57 (M): CA 55.204 55.204 56.228 -1.024 RESID 57 (M): CB 32.162 32.162 33.821 -1.659 RESID 57 (M): H 9.022 9.022 8.678 0.344 RESID 58 (S): N 114.338 114.338 116.200 -1.862 RESID 58 (S): HA 5.138 5.138 4.390 0.748 RESID 58 (S): C 175.866 175.866 175.133 0.733 RESID 58 (S): CA 56.084 56.084 60.010 -3.926 RESID 58 (S): CB 63.977 63.977 64.132 -0.154 RESID 58 (S): H 8.559 8.559 8.482 0.077 RESID 59 (G): N 116.880 116.880 108.280 8.600 RESID 59 (G): C 172.257 172.257 173.851 -1.594 RESID 59 (G): CA 43.702 43.702 45.143 -1.441 RESID 59 (G): H 8.919 8.919 8.225 0.694 RESID 60 (Q): N 121.745 121.745 119.101 2.644 RESID 60 (Q): HA 4.391 4.391 4.494 -0.103 RESID 60 (Q): C 177.222 177.222 176.890 0.332 RESID 60 (Q): CA 56.005 56.005 56.263 -0.258 RESID 60 (Q): CB 28.842 28.842 29.324 -0.482 RESID 60 (Q): H 8.575 8.575 8.368 0.207 RESID 61 (A): N 128.305 128.305 125.299 3.006 RESID 61 (A): HA 3.399 3.399 3.896 -0.497 RESID 61 (A): C 178.704 178.704 179.398 -0.694 RESID 61 (A): CA 55.289 55.289 54.679 0.610 RESID 61 (A): CB 15.932 15.932 17.663 -1.731 RESID 61 (A): H 8.576 8.576 8.222 0.354 RESID 62 (K): N 114.337 114.337 118.367 -4.030 RESID 62 (K): HA 4.176 4.176 4.238 -0.062 RESID 62 (K): C 177.327 177.327 177.085 0.242 RESID 62 (K): CA 58.076 58.076 57.222 0.854 RESID 62 (K): CB 32.295 32.295 32.569 -0.274 RESID 62 (K): H 8.272 8.272 8.025 0.247 RESID 63 (G): N 107.059 107.059 109.160 -2.101 RESID 63 (G): C 173.759 173.759 172.648 1.111 RESID 63 (G): CA 44.785 44.785 44.465 0.320 RESID 63 (G): H 7.813 7.813 8.201 -0.389 RESID 64 (I): N 122.496 122.496 121.774 0.722 RESID 64 (I): HA 4.456 4.456 4.461 -0.005 RESID 64 (I): C 176.033 176.033 176.412 -0.379 RESID 64 (I): CA 58.543 58.543 57.844 0.699 RESID 64 (I): CB 37.972 37.972 40.275 -2.303 RESID 64 (I): H 7.256 7.256 7.570 -0.314 RESID 65 (L): N 128.858 128.858 122.639 6.219 RESID 65 (L): HA 4.253 4.253 4.232 0.021 RESID 65 (L): C 178.203 178.203 176.226 1.977 RESID 65 (L): CA 55.538 55.538 56.246 -0.708 RESID 65 (L): CB 42.536 42.536 42.364 0.173 RESID 65 (L): H 8.417 8.417 8.469 -0.052 RESID 66 (E): N 119.109 119.109 122.010 -2.901 RESID 66 (E): HA 4.241 4.241 4.672 -0.431 RESID 66 (E): C 177.436 177.436 176.517 0.919 RESID 66 (E): CA 57.258 57.258 56.087 1.171 RESID 66 (E): CB 29.099 29.099 31.729 -2.630 RESID 66 (E): H 8.590 8.590 8.502 0.088 RESID 67 (G): N 108.490 108.490 111.652 -3.162 RESID 67 (G): C 173.551 173.551 173.277 0.274 RESID 67 (G): CA 46.121 46.121 46.105 0.016 RESID 67 (G): H 9.498 9.498 8.785 0.713 RESID 68 (K): N 117.773 117.773 117.573 0.200 RESID 68 (K): HA 4.796 4.796 4.859 -0.063 RESID 68 (K): C 175.637 175.637 174.674 0.963 RESID 68 (K): CA 54.269 54.269 54.654 -0.385 RESID 68 (K): CB 35.702 35.702 34.990 0.712 RESID 68 (K): H 7.604 7.604 7.757 -0.153 RESID 69 (F): N 114.518 114.518 122.015 -7.497 RESID 69 (F): HA 4.472 4.472 4.639 -0.167 RESID 69 (F): C 172.591 172.591 173.394 -0.803 RESID 69 (F): CA 59.078 59.078 57.254 1.824 RESID 69 (F): CB 40.377 40.377 41.654 -1.276 RESID 69 (F): H 8.439 8.439 8.060 0.379 RESID 70 (T): N 115.260 115.260 120.061 -4.801 RESID 70 (T): HA 4.602 4.602 3.633 0.969 RESID 70 (T): C 172.508 172.508 172.575 -0.067 RESID 70 (T): CA 62.484 62.484 61.074 1.410 RESID 70 (T): CB 71.367 71.367 70.900 0.466 RESID 70 (T): H 8.474 8.474 8.026 0.448 RESID 71 (L): N 128.144 128.144 125.991 2.153 RESID 71 (L): HA 4.508 4.508 4.558 -0.050 RESID 71 (L): CA 53.935 53.935 53.508 0.427 RESID 71 (L): CB 46.855 46.855 45.471 1.384 RESID 71 (L): H 9.284 9.284 7.625 1.659 RESID 72 (K): N 122.603 122.603 121.735 0.868 RESID 72 (K): HA 5.388 5.388 4.949 0.439 RESID 72 (K): C 171.972 171.972 174.485 -2.513 RESID 72 (K): CA 54.402 54.402 53.899 0.503 RESID 72 (K): CB 38.592 38.592 35.750 2.842 RESID 72 (K): H 9.123 9.123 7.737 1.386 RESID 73 (A): N 128.927 128.927 128.257 0.670 RESID 73 (A): HA 5.851 5.851 5.560 0.291 RESID 73 (A): C 175.324 175.324 175.552 -0.228 RESID 73 (A): CA 49.126 49.126 49.703 -0.577 RESID 73 (A): CB 21.476 21.476 22.621 -1.145 RESID 73 (A): H 9.178 9.178 8.851 0.327 RESID 74 (V): N 123.425 123.425 120.109 3.316 RESID 74 (V): HA 4.139 4.139 4.065 0.074 RESID 74 (V): C 173.425 173.425 174.197 -0.772 RESID 74 (V): CA 60.850 60.850 59.926 0.924 RESID 74 (V): CB 35.768 35.768 36.443 -0.675 RESID 74 (V): H 8.727 8.727 8.671 0.056 RESID 75 (A): N 130.762 130.762 127.041 3.721 RESID 75 (A): HA 3.658 3.658 3.465 0.193 RESID 75 (A): C 177.327 177.327 178.880 -1.553 RESID 75 (A): CA 53.200 53.200 51.704 1.496 RESID 75 (A): CB 19.606 19.606 18.975 0.631 RESID 75 (A): H 9.164 9.164 7.640 1.524 RESID 76 (L): N 119.175 119.175 123.764 -4.589 RESID 76 (L): HA 3.794 3.794 4.041 -0.247 RESID 76 (L): C 178.036 178.036 177.934 0.102 RESID 76 (L): CA 58.276 58.276 57.381 0.895 RESID 76 (L): CB 41.846 41.846 42.119 -0.273 RESID 76 (L): H 8.269 8.269 8.792 -0.523 RESID 77 (D): N 115.777 115.777 114.922 0.855 RESID 77 (D): HA 4.796 4.796 4.812 -0.016 RESID 77 (D): C 176.012 176.012 176.636 -0.624 RESID 77 (D): CA 51.731 51.731 53.889 -2.158 RESID 77 (D): CB 40.176 40.176 39.785 0.391 RESID 77 (D): H 7.715 7.715 8.250 -0.535 RESID 78 (R): N 122.846 122.846 119.892 2.954 RESID 78 (R): HA 4.083 4.083 4.089 -0.006 RESID 78 (R): C 177.869 177.869 176.909 0.960 RESID 78 (R): CA 57.408 57.408 58.415 -1.007 RESID 78 (R): CB 29.624 29.624 29.351 0.274 RESID 78 (R): H 8.408 8.408 7.353 1.055 RESID 79 (E): N 118.091 118.091 118.800 -0.709 RESID 79 (E): HA 4.019 4.019 4.043 -0.024 RESID 79 (E): C 177.930 177.930 177.175 0.755 RESID 79 (E): CA 58.324 58.324 58.435 -0.111 RESID 79 (E): CB 29.134 29.134 29.224 -0.090 RESID 79 (E): H 7.888 7.888 8.318 -0.430 RESID 80 (A): N 120.528 120.528 118.976 1.552 RESID 80 (A): HA 4.102 4.102 4.453 -0.351 RESID 80 (A): C 178.142 178.142 176.584 1.558 RESID 80 (A): CA 53.067 53.067 52.759 0.308 RESID 80 (A): CB 19.272 19.272 20.620 -1.348 RESID 80 (A): H 7.175 7.175 8.049 -0.874 RESID 81 (E): N 115.377 115.377 118.424 -3.047 RESID 81 (E): HA 4.762 4.762 4.795 -0.033 RESID 81 (E): C 171.047 171.047 174.718 -3.671 RESID 81 (E): CA 52.198 52.198 52.754 -0.556 RESID 81 (E): CB 30.693 30.693 29.311 1.382 RESID 81 (E): H 7.457 7.457 7.548 -0.091 RESID 82 (P): HA 4.697 4.697 4.204 0.493 RESID 82 (P): C 177.636 177.636 176.427 1.209 RESID 82 (P): CA 62.591 62.591 63.918 -1.327 RESID 82 (P): CB 32.832 32.832 31.850 0.982 RESID 83 (R): N 118.488 118.488 117.801 0.687 RESID 83 (R): HA 4.574 4.574 4.288 0.286 RESID 83 (R): C 176.870 176.870 175.829 1.041 RESID 83 (R): CA 57.044 57.044 56.980 0.064 RESID 83 (R): CB 31.176 31.176 30.695 0.481 RESID 83 (R): H 8.554 8.554 7.745 0.809 RESID 84 (V): N 111.376 111.376 118.783 -7.407 RESID 84 (V): HA 5.027 5.027 5.060 -0.033 RESID 84 (V): C 174.302 174.302 174.407 -0.105 RESID 84 (V): CA 58.543 58.543 59.750 -1.207 RESID 84 (V): CB 34.690 34.690 35.002 -0.312 RESID 84 (V): H 8.304 8.304 8.286 0.018 RESID 85 (L): N 122.000 122.000 121.721 0.279 RESID 85 (L): HA 5.328 5.328 5.177 0.151 RESID 85 (L): C 175.491 175.491 174.114 1.377 RESID 85 (L): CA 52.866 52.866 53.394 -0.528 RESID 85 (L): CB 47.122 47.122 46.781 0.341 RESID 85 (L): H 8.095 8.095 8.775 -0.680 RESID 86 (R): N 119.409 119.409 121.608 -2.199 RESID 86 (R): HA 5.470 5.470 5.280 0.190 RESID 86 (R): C 174.928 174.928 173.262 1.666 RESID 86 (R): CA 54.202 54.202 54.758 -0.556 RESID 86 (R): CB 35.635 35.635 34.259 1.376 RESID 86 (R): H 8.851 8.851 8.233 0.618 RESID 87 (L): N 122.550 122.550 123.884 -1.334 RESID 87 (L): HA 5.074 5.074 5.030 0.044 RESID 87 (L): C 174.406 174.406 173.966 0.440 RESID 87 (L): CA 55.004 55.004 53.665 1.339 RESID 87 (L): CB 48.124 48.124 46.535 1.589 RESID 87 (L): H 8.798 8.798 7.943 0.855 RESID 88 (N): N 125.347 125.347 122.963 2.384 RESID 88 (N): HA 5.423 5.423 4.443 0.980 RESID 88 (N): C 176.576 176.576 176.806 -0.230 RESID 88 (N): CA 50.863 50.863 50.641 0.222 RESID 88 (N): CB 40.577 40.577 39.747 0.830 RESID 88 (N): H 7.376 7.376 8.246 -0.870 RESID 89 (E): N 114.953 114.953 118.183 -3.230 RESID 89 (E): HA 3.396 3.396 4.322 -0.926 RESID 89 (E): C 176.684 176.684 176.719 -0.035 RESID 89 (E): CA 58.540 58.540 58.978 -0.438 RESID 89 (E): CB 27.870 27.870 29.539 -1.669 RESID 89 (E): H 7.586 7.586 8.451 -0.865 RESID 90 (S): N 117.110 117.110 111.563 5.547 RESID 90 (S): HA 4.442 4.442 4.545 -0.103 RESID 90 (S): C 174.051 174.051 175.152 -1.101 RESID 90 (S): CA 58.895 58.895 57.569 1.325 RESID 90 (S): CB 63.886 63.886 63.718 0.168 RESID 90 (S): H 7.385 7.385 7.545 -0.160 RESID 91 (L): N 116.559 116.559 119.396 -2.837 RESID 91 (L): HA 3.697 3.697 4.036 -0.339 RESID 91 (L): C 175.825 175.825 175.898 -0.073 RESID 91 (L): CA 56.042 56.042 56.264 -0.222 RESID 91 (L): CB 37.705 37.705 39.309 -1.604 RESID 91 (L): H 8.704 8.704 8.090 0.614 RESID 92 (T): N 115.529 115.529 115.760 -0.231 RESID 92 (T): HA 4.254 4.254 4.379 -0.125 RESID 92 (T): C 173.425 173.425 172.965 0.460 RESID 92 (T): CA 62.617 62.617 63.314 -0.697 RESID 92 (T): CB 69.096 69.096 69.501 -0.405 RESID 92 (T): H 7.704 7.704 8.585 -0.881 RESID 93 (A): N 130.459 130.459 130.998 -0.539 RESID 93 (A): HA 5.687 5.687 5.352 0.335 RESID 93 (A): C 177.201 177.201 175.300 1.901 RESID 93 (A): CA 50.262 50.262 49.510 0.752 RESID 93 (A): CB 21.810 21.810 22.277 -0.467 RESID 93 (A): H 9.002 9.002 8.328 0.674 RESID 94 (V): N 117.872 117.872 120.211 -2.339 RESID 94 (V): HA 4.904 4.904 4.733 0.171 RESID 94 (V): C 173.613 173.613 173.776 -0.163 RESID 94 (V): CA 59.679 59.679 61.347 -1.668 RESID 94 (V): CB 36.036 36.036 36.401 -0.365 RESID 94 (V): H 8.833 8.833 8.261 0.572 RESID 95 (V): N 121.842 121.842 127.647 -5.805 RESID 95 (V): HA 5.253 5.253 4.856 0.397 RESID 95 (V): C 174.552 174.552 173.674 0.878 RESID 95 (V): CA 57.942 57.942 58.490 -0.548 RESID 95 (V): CB 34.900 34.900 34.025 0.875 RESID 95 (V): H 9.286 9.286 8.651 0.635 RESID 96 (C): N 126.839 126.839 124.018 2.821 RESID 96 (C): HA 5.423 5.423 5.123 0.300 RESID 96 (C): C 174.135 174.135 175.569 -1.434 RESID 96 (C): CA 54.269 54.269 57.797 -3.528 RESID 96 (C): CB 46.455 46.455 31.213 15.242 RESID 96 (C): H 9.452 9.452 9.003 0.449 RESID 97 (G): N 109.718 109.718 107.898 1.820 RESID 97 (G): C 172.639 172.639 172.807 -0.168 RESID 97 (G): CA 46.388 46.388 45.209 1.179 RESID 97 (G): H 8.355 8.355 8.697 -0.342 RESID 98 (K): N 114.844 114.844 119.866 -5.022 RESID 98 (K): HA 4.744 4.744 4.557 0.187 RESID 98 (K): C 174.051 174.051 174.295 -0.244 RESID 98 (K): CA 54.336 54.336 55.680 -1.344 RESID 98 (K): CB 35.528 35.528 35.908 -0.380 RESID 98 (K): H 7.632 7.632 7.724 -0.092 RESID 99 (M): N 124.801 124.801 126.802 -2.001 RESID 99 (M): HA 5.017 5.017 4.765 0.252 RESID 99 (M): C 176.337 176.337 175.317 1.020 RESID 99 (M): CA 54.803 54.803 54.114 0.689 RESID 99 (M): CB 34.646 34.646 33.922 0.724 RESID 99 (M): H 8.759 8.759 8.751 0.008 RESID 100 (K): N 126.252 126.252 127.276 -1.024 RESID 100 (K): HA 4.376 4.376 4.284 0.092 RESID 100 (K): C 177.222 177.222 177.401 -0.179 RESID 100 (K): CA 56.455 56.455 58.649 -2.194 RESID 100 (K): CB 32.429 32.429 32.825 -0.396 RESID 100 (K): H 8.602 8.602 7.986 0.616 RESID 101 (G): N 108.944 108.944 105.543 3.401 RESID 101 (G): C 173.613 173.613 174.435 -0.822 RESID 101 (G): CA 44.585 44.585 44.359 0.226 RESID 101 (G): H 8.385 8.385 7.603 0.782 RESID 102 (K): N 118.594 118.594 119.744 -1.150 RESID 102 (K): HA 4.414 4.414 3.984 0.430 RESID 102 (K): C 176.867 176.867 176.163 0.704 RESID 102 (K): CA 55.872 55.872 58.191 -2.320 RESID 102 (K): CB 33.023 33.023 31.392 1.631 RESID 102 (K): H 8.436 8.436 8.394 0.042 RESID 103 (G): N 110.581 110.581 108.942 1.639 RESID 103 (G): C 171.631 171.631 172.386 -0.755 RESID 103 (G): CA 45.920 45.920 44.714 1.206 RESID 103 (G): H 8.443 8.443 7.892 0.551 RESID 104 (S): N 113.710 113.710 115.771 -2.061 RESID 104 (S): HA 4.697 4.697 4.721 -0.024 RESID 104 (S): C 174.680 174.680 173.996 0.684 RESID 104 (S): CA 57.331 57.331 56.573 0.758 RESID 104 (S): CB 66.178 66.178 65.972 0.206 RESID 104 (S): H 8.535 8.535 7.975 0.560 RESID 105 (C): N 118.835 118.835 122.096 -3.261 RESID 105 (C): HA 4.612 4.612 4.331 0.281 RESID 105 (C): C 176.502 176.502 175.776 0.726 RESID 105 (C): CA 57.136 57.136 60.660 -3.524 RESID 105 (C): CB 40.412 40.412 27.128 13.284 RESID 105 (C): H 10.009 10.009 8.779 1.230 RESID 106 (T): N 107.957 107.957 113.340 -5.383 RESID 106 (T): HA 4.574 4.574 3.851 0.723 RESID 106 (T): C 175.178 175.178 173.618 1.560 RESID 106 (T): CA 61.014 61.014 64.181 -3.167 RESID 106 (T): CB 68.495 68.495 67.802 0.693 RESID 106 (T): H 8.030 8.030 8.905 -0.875 RESID 107 (D): N 120.763 120.763 118.522 2.241 RESID 107 (D): HA 4.320 4.320 4.706 -0.386 RESID 107 (D): C 177.264 177.264 175.888 1.376 RESID 107 (D): CA 55.004 55.004 54.679 0.325 RESID 107 (D): CB 40.844 40.844 44.255 -3.411 RESID 107 (D): H 7.531 7.531 7.754 -0.223 RESID 108 (G): N 108.602 108.602 109.717 -1.115 RESID 108 (G): C 174.698 174.698 173.072 1.626 RESID 108 (G): CA 45.653 45.653 44.958 0.695 RESID 108 (G): H 8.591 8.591 8.044 0.547 RESID 109 (E): N 120.191 120.191 119.267 0.924 RESID 109 (E): HA 4.452 4.452 4.309 0.143 RESID 109 (E): C 176.472 176.472 175.132 1.340 RESID 109 (E): CA 55.678 55.678 56.078 -0.400 RESID 109 (E): CB 30.884 30.884 30.255 0.629 RESID 109 (E): H 8.292 8.292 7.960 0.332 RESID 110 (E): N 116.857 116.857 118.331 -1.474 RESID 110 (E): HA 4.216 4.216 4.302 -0.086 RESID 110 (E): C 176.381 176.381 174.766 1.615 RESID 110 (E): CA 57.136 57.136 56.161 0.975 RESID 110 (E): CB 31.273 31.273 31.122 0.151 RESID 110 (E): H 9.028 9.028 8.579 0.449 RESID 111 (I): N 109.164 109.164 114.126 -4.962 RESID 111 (I): HA 4.835 4.835 4.854 -0.019 RESID 111 (I): C 176.868 176.868 174.480 2.388 RESID 111 (I): CA 59.142 59.142 59.682 -0.540 RESID 111 (I): CB 43.115 43.115 41.407 1.708 RESID 111 (I): H 7.022 7.022 7.205 -0.183 RESID 112 (F): N 118.509 118.509 123.337 -4.828 RESID 112 (F): HA 5.112 5.112 4.864 0.248 RESID 112 (F): C 174.171 174.171 173.655 0.516 RESID 112 (F): CA 57.791 57.791 55.897 1.894 RESID 112 (F): CB 42.859 42.859 39.387 3.472 RESID 112 (F): H 8.605 8.605 8.071 0.534 RESID 113 (R): N 119.908 119.908 121.449 -1.541 RESID 113 (R): HA 4.772 4.772 4.477 0.295 RESID 113 (R): C 176.930 176.930 174.656 2.274 RESID 113 (R): CA 55.404 55.404 54.823 0.581 RESID 113 (R): CB 33.431 33.431 33.598 -0.167 RESID 113 (R): H 9.352 9.352 7.376 1.976 RESID 114 (G): N 109.477 109.477 109.946 -0.469 RESID 114 (G): C 173.738 173.738 173.237 0.501 RESID 114 (G): CA 44.451 44.451 44.796 -0.345 RESID 114 (G): H 8.467 8.467 8.485 -0.018 RESID 115 (N): N 119.193 119.193 122.250 -3.057 RESID 115 (N): HA 4.734 4.734 4.970 -0.236 RESID 115 (N): C 173.530 173.530 173.033 0.497 RESID 115 (N): CA 52.733 52.733 52.547 0.186 RESID 115 (N): CB 39.642 39.642 42.301 -2.659 RESID 115 (N): H 8.523 8.523 8.436 0.087 RESID 116 (D): N 120.602 120.602 120.054 0.548 RESID 116 (D): HA 5.083 5.083 5.149 -0.066 RESID 116 (D): C 174.030 174.030 174.576 -0.546 RESID 116 (D): CA 54.269 54.269 52.738 1.531 RESID 116 (D): CB 43.983 43.983 43.653 0.331 RESID 116 (D): H 8.098 8.098 8.369 -0.271 RESID 117 (A): N 123.146 123.146 122.568 0.578 RESID 117 (A): HA 4.716 4.716 4.637 0.079 RESID 117 (A): C 175.345 175.345 176.298 -0.953 RESID 117 (A): CA 50.462 50.462 50.137 0.325 RESID 117 (A): CB 23.145 23.145 21.301 1.844 RESID 117 (A): H 8.979 8.979 8.437 0.542 RESID 118 (E): N 115.917 115.917 116.186 -0.269 RESID 118 (E): HA 3.895 3.895 3.954 -0.059 RESID 118 (E): C 177.181 177.181 174.815 2.366 RESID 118 (E): CA 56.358 56.358 57.075 -0.717 RESID 118 (E): CB 26.752 26.752 27.763 -1.011 RESID 118 (E): H 8.829 8.829 8.812 0.017 RESID 119 (C): N 119.476 119.476 116.636 2.840 RESID 119 (C): HA 5.470 5.470 5.385 0.085 RESID 119 (C): C 174.738 174.738 174.562 0.176 RESID 119 (C): CA 56.164 56.164 57.090 -0.926 RESID 119 (C): CB 44.458 44.458 31.177 13.281 RESID 119 (C): H 8.671 8.671 8.204 0.467 RESID 120 (R): N 123.444 123.444 121.790 1.654 RESID 120 (R): HA 4.925 4.925 5.013 -0.088 RESID 120 (R): C 172.028 172.028 173.185 -1.157 RESID 120 (R): CA 53.668 53.668 53.072 0.597 RESID 120 (R): CB 31.561 31.561 30.701 0.860 RESID 120 (R): H 9.238 9.238 9.185 0.053 RESID 121 (P): HA 4.546 4.546 4.604 -0.058 RESID 121 (P): C 176.138 176.138 175.478 0.660 RESID 121 (P): CA 64.020 64.020 63.143 0.877 RESID 121 (P): CB 32.162 32.162 31.995 0.167 RESID 122 (F): N 124.392 124.392 125.552 -1.160 RESID 122 (F): HA 4.706 4.706 4.788 -0.082 RESID 122 (F): C 175.032 175.032 174.328 0.704 RESID 122 (F): CA 57.408 57.408 56.106 1.302 RESID 122 (F): CB 40.377 40.377 42.709 -2.332 RESID 122 (F): H 8.335 8.335 8.734 -0.399 RESID 123 (T): N 118.912 118.912 114.478 4.434 RESID 123 (T): HA 4.140 4.140 4.582 -0.442 RESID 123 (T): C 173.071 173.071 173.975 -0.904 RESID 123 (T): CA 60.948 60.948 60.197 0.751 RESID 123 (T): CB 69.430 69.430 69.612 -0.183 RESID 123 (T): H 8.146 8.146 7.948 0.198 N HA C CA CB H RESID 8 (S): -0.175 -0.279 1.144 2.031 -0.279 0.232 RESID 9 (A): -0.902 0.003 -0.582 0.454 -0.791 0.035 RESID 10 (N): 2.681 -0.055 -0.028 0.586 2.432 0.053 RESID 11 (L): 5.338 0.825 0.431 1.748 0.939 0.592 RESID 12 (R): -1.455 0.072 0.638 1.317 0.821 0.136 RESID 13 (A): 2.210 0.063 1.330 -0.414 -0.192 -0.131 RESID 14 (A): 1.453 -0.183 -0.270 0.857 -0.610 0.643 RESID 15 (H): 1.104 -0.453 -0.682 0.075 1.729 -0.246 RESID 16 (A): 0.309 -0.462 1.883 1.672 -1.015 0.500 RESID 17 (A): -2.162 0.121 0.964 -0.429 1.598 -0.109 RESID 18 (L): 2.039 -0.357 -0.781 1.370 0.791 -0.038 RESID 19 (L): -2.036 -0.342 1.114 -0.533 0.366 0.442 RESID 20 (E): 1.554 0.005 0.896 0.308 -0.066 -0.700 RESID 21 (N): 1.770 -0.045 0.378 0.720 1.866 -0.117 RESID 22 (A): 1.420 -0.157 -0.148 0.233 -0.602 0.640 RESID 23 (R): 2.197 0.134 1.370 0.675 -0.010 -0.346 RESID 24 (F): 0.847 -0.318 -0.516 -0.007 -1.158 -0.012 RESID 25 (M): 2.631 -0.093 0.628 -2.027 -1.617 -0.180 RESID 26 (E): 1.007 0.089 0.139 0.609 0.628 0.002 RESID 27 (Q): 1.762 -0.055 -0.001 0.025 -0.914 -0.081 RESID 28 (F): 2.924 -0.337 0.194 0.918 -0.057 0.122 RESID 29 (Y): 2.336 -0.055 2.254 -0.156 0.355 0.245 RESID 30 (A): 1.316 -0.058 -3.625 0.765 -0.436 0.370 RESID 31 (K): -0.762 -0.062 0.753 -0.066 -0.315 -0.670 RESID 32 (K): 0.274 -0.118 1.437 -0.291 -0.712 0.408 RESID 33 (G): 3.086 ----- -1.281 0.056 ----- 0.968 RESID 34 (S): -4.393 -0.529 -0.210 -0.796 -1.672 -0.721 RESID 35 (F): -0.139 0.081 -2.942 -0.614 0.296 0.805 RESID 36 (K): -4.501 -0.301 0.998 -0.144 -0.987 0.381 RESID 37 (L): 6.617 -0.325 0.537 2.490 1.508 0.064 RESID 38 (T): -4.618 0.009 1.022 -1.496 0.818 0.611 RESID 39 (S): -6.229 -0.340 0.129 1.696 0.206 0.234 RESID 40 (T): 17.927 0.769 1.747 -2.357 1.731 -0.752 RESID 41 (K): 5.202 0.106 0.260 0.802 1.647 -0.318 RESID 42 (W): 1.023 0.015 -1.116 1.102 -0.215 0.172 RESID 43 (P): ----- -0.092 -1.174 -0.305 -0.309 ----- RESID 44 (E): -2.035 -0.223 -0.786 0.086 -1.085 -0.161 RESID 45 (L): 3.152 -0.738 1.152 -0.624 -0.577 0.224 RESID 46 (P): ----- 0.014 1.625 0.207 -0.333 ----- RESID 47 (V): 1.574 0.392 -0.176 -0.943 -0.437 -0.069 RESID 48 (K): 0.396 -0.324 0.917 1.006 0.344 0.274 RESID 49 (E): 0.469 0.596 0.344 -0.390 1.575 -0.157 RESID 50 (A): -4.460 -0.149 1.427 0.802 3.788 0.055 RESID 51 (G): 4.773 ----- -0.668 2.080 ----- 0.474 RESID 52 (G): -2.472 ----- 1.246 -0.017 ----- 0.597 RESID 53 (F): 0.255 -0.547 1.241 2.168 -1.743 0.637 RESID 54 (C): -1.276 0.574 -0.266 -0.932 15.559 0.653 RESID 55 (I): -3.283 0.116 -0.443 0.372 -0.581 -0.443 RESID 56 (R): 1.444 -0.111 0.636 -0.549 1.295 0.802 RESID 57 (M): -0.771 0.182 -0.159 -1.024 -1.659 0.344 RESID 58 (S): -1.862 0.748 0.733 -3.926 -0.154 0.077 RESID 59 (G): 8.600 ----- -1.594 -1.441 ----- 0.694 RESID 60 (Q): 2.644 -0.103 0.332 -0.258 -0.482 0.207 RESID 61 (A): 3.006 -0.497 -0.694 0.610 -1.731 0.354 RESID 62 (K): -4.030 -0.062 0.242 0.854 -0.274 0.247 RESID 63 (G): -2.101 ----- 1.111 0.320 ----- -0.389 RESID 64 (I): 0.722 -0.005 -0.379 0.699 -2.303 -0.314 RESID 65 (L): 6.219 0.021 1.977 -0.708 0.173 -0.052 RESID 66 (E): -2.901 -0.431 0.919 1.171 -2.630 0.088 RESID 67 (G): -3.162 ----- 0.274 0.016 ----- 0.713 RESID 68 (K): 0.200 -0.063 0.963 -0.385 0.712 -0.153 RESID 69 (F): -7.497 -0.167 -0.803 1.824 -1.276 0.379 RESID 70 (T): -4.801 0.969 -0.067 1.410 0.466 0.448 RESID 71 (L): 2.153 -0.050 ----- 0.427 1.384 1.659 RESID 72 (K): 0.868 0.439 -2.513 0.503 2.842 1.386 RESID 73 (A): 0.670 0.291 -0.228 -0.577 -1.145 0.327 RESID 74 (V): 3.316 0.074 -0.772 0.924 -0.675 0.056 RESID 75 (A): 3.721 0.193 -1.553 1.496 0.631 1.524 RESID 76 (L): -4.589 -0.247 0.102 0.895 -0.273 -0.523 RESID 77 (D): 0.855 -0.016 -0.624 -2.158 0.391 -0.535 RESID 78 (R): 2.954 -0.006 0.960 -1.007 0.274 1.055 RESID 79 (E): -0.709 -0.024 0.755 -0.111 -0.090 -0.430 RESID 80 (A): 1.552 -0.351 1.558 0.308 -1.348 -0.874 RESID 81 (E): -3.047 -0.033 -3.671 -0.556 1.382 -0.091 RESID 82 (P): ----- 0.493 1.209 -1.327 0.982 ----- RESID 83 (R): 0.687 0.286 1.041 0.064 0.481 0.809 RESID 84 (V): -7.407 -0.033 -0.105 -1.207 -0.312 0.018 RESID 85 (L): 0.279 0.151 1.377 -0.528 0.341 -0.680 RESID 86 (R): -2.199 0.190 1.666 -0.556 1.376 0.618 RESID 87 (L): -1.334 0.044 0.440 1.339 1.589 0.855 RESID 88 (N): 2.384 0.980 -0.230 0.222 0.830 -0.870 RESID 89 (E): -3.230 -0.926 -0.035 -0.438 -1.669 -0.865 RESID 90 (S): 5.547 -0.103 -1.101 1.325 0.168 -0.160 RESID 91 (L): -2.837 -0.339 -0.073 -0.222 -1.604 0.614 RESID 92 (T): -0.231 -0.125 0.460 -0.697 -0.405 -0.881 RESID 93 (A): -0.539 0.335 1.901 0.752 -0.467 0.674 RESID 94 (V): -2.339 0.171 -0.163 -1.668 -0.365 0.572 RESID 95 (V): -5.805 0.397 0.878 -0.548 0.875 0.635 RESID 96 (C): 2.821 0.300 -1.434 -3.528 15.242 0.449 RESID 97 (G): 1.820 ----- -0.168 1.179 ----- -0.342 RESID 98 (K): -5.022 0.187 -0.244 -1.344 -0.380 -0.092 RESID 99 (M): -2.001 0.252 1.020 0.689 0.724 0.008 RESID 100 (K): -1.024 0.092 -0.179 -2.194 -0.396 0.616 RESID 101 (G): 3.401 ----- -0.822 0.226 ----- 0.782 RESID 102 (K): -1.150 0.430 0.704 -2.320 1.631 0.042 RESID 103 (G): 1.639 ----- -0.755 1.206 ----- 0.551 RESID 104 (S): -2.061 -0.024 0.684 0.758 0.206 0.560 RESID 105 (C): -3.261 0.281 0.726 -3.524 13.284 1.230 RESID 106 (T): -5.383 0.723 1.560 -3.167 0.693 -0.875 RESID 107 (D): 2.241 -0.386 1.376 0.325 -3.411 -0.223 RESID 108 (G): -1.115 ----- 1.626 0.695 ----- 0.547 RESID 109 (E): 0.924 0.143 1.340 -0.400 0.629 0.332 RESID 110 (E): -1.474 -0.086 1.615 0.975 0.151 0.449 RESID 111 (I): -4.962 -0.019 2.388 -0.540 1.708 -0.183 RESID 112 (F): -4.828 0.248 0.516 1.894 3.472 0.534 RESID 113 (R): -1.541 0.295 2.274 0.581 -0.167 1.976 RESID 114 (G): -0.469 ----- 0.501 -0.345 ----- -0.018 RESID 115 (N): -3.057 -0.236 0.497 0.186 -2.659 0.087 RESID 116 (D): 0.548 -0.066 -0.546 1.531 0.331 -0.271 RESID 117 (A): 0.578 0.079 -0.953 0.325 1.844 0.542 RESID 118 (E): -0.269 -0.059 2.366 -0.717 -1.011 0.017 RESID 119 (C): 2.840 0.085 0.176 -0.926 13.281 0.467 RESID 120 (R): 1.654 -0.088 -1.157 0.597 0.860 0.053 RESID 121 (P): ----- -0.058 0.660 0.877 0.167 ----- RESID 122 (F): -1.160 -0.082 0.704 1.302 -2.332 -0.399 RESID 123 (T): 4.434 -0.442 -0.904 0.751 -0.183 0.198 DATA CS_STAT_INFO N RMS: 3.481 ppm Count: 113 Average Difference: -0.094 +/- 3.495 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 128 Average Difference: -0.019 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 1.182 ppm Count: 116 Average Difference: -0.287 +/- 1.152 ppm DATA CS_STAT_INFO CA RMS: 1.206 ppm Count: 117 Average Difference: -0.044 +/- 1.211 ppm DATA CS_STAT_INFO CB RMS: 3.054 ppm Count: 106 Average Difference: -0.596 +/- 3.009 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 113 Average Difference: -0.184 +/- 0.543 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 7 (R): N 122.494 122.494 121.927 0.567 RESID 7 (R): HA 4.350 4.350 4.351 -0.001 RESID 7 (R): C 177.037 177.037 176.058 0.979 RESID 7 (R): CA 56.724 56.724 55.934 0.790 RESID 7 (R): CB 30.881 30.881 30.753 0.128 RESID 7 (R): H 8.649 8.649 8.335 0.314 RESID 8 (S): N 117.535 117.535 116.018 1.517 RESID 8 (S): HA 4.384 4.384 4.286 0.098 RESID 8 (S): C 174.613 174.613 174.022 0.591 RESID 8 (S): CA 59.412 59.412 59.437 -0.025 RESID 8 (S): CB 63.686 63.686 62.520 1.165 RESID 8 (S): H 8.522 8.522 7.870 0.652 RESID 9 (A): N 126.336 126.336 127.765 -1.429 RESID 9 (A): HA 4.465 4.465 4.496 -0.031 RESID 9 (A): C 178.349 178.349 178.730 -0.381 RESID 9 (A): CA 53.067 53.067 52.282 0.785 RESID 9 (A): CB 18.914 18.914 20.093 -1.179 RESID 9 (A): H 8.415 8.415 7.766 0.649 RESID 10 (N): N 121.438 121.438 118.863 2.575 RESID 10 (N): HA 4.686 4.686 4.706 -0.020 RESID 10 (N): C 175.571 175.571 175.512 0.059 RESID 10 (N): CA 53.247 53.247 53.490 -0.243 RESID 10 (N): CB 39.125 39.125 37.436 1.689 RESID 10 (N): H 9.263 9.263 9.262 0.001 RESID 11 (L): N 125.021 125.021 120.285 4.736 RESID 11 (L): HA 3.621 3.621 2.839 0.782 RESID 11 (L): C 178.567 178.567 177.863 0.704 RESID 11 (L): CA 58.886 58.886 57.533 1.353 RESID 11 (L): CB 42.260 42.260 41.164 1.096 RESID 11 (L): H 8.560 8.560 7.971 0.589 RESID 12 (R): N 117.977 117.977 118.555 -0.578 RESID 12 (R): HA 4.134 4.134 4.059 0.075 RESID 12 (R): C 179.350 179.350 178.495 0.855 RESID 12 (R): CA 60.347 60.347 58.340 2.007 RESID 12 (R): CB 29.691 29.691 28.440 1.251 RESID 12 (R): H 8.114 8.114 8.147 -0.033 RESID 13 (A): N 123.280 123.280 121.607 1.673 RESID 13 (A): HA 4.213 4.213 4.160 0.053 RESID 13 (A): C 180.957 180.957 179.578 1.379 RESID 13 (A): CA 54.402 54.402 54.567 -0.165 RESID 13 (A): CB 17.869 17.869 18.041 -0.172 RESID 13 (A): H 7.871 7.871 7.636 0.235 RESID 14 (A): N 122.111 122.111 120.794 1.317 RESID 14 (A): HA 3.705 3.705 3.899 -0.194 RESID 14 (A): C 178.578 178.578 178.882 -0.304 RESID 14 (A): CA 55.404 55.404 54.413 0.991 RESID 14 (A): CB 17.260 17.260 17.957 -0.697 RESID 14 (A): H 7.930 7.930 7.222 0.708 RESID 15 (H): N 118.502 118.502 117.796 0.706 RESID 15 (H): HA 3.776 3.776 4.210 -0.434 RESID 15 (H): C 176.304 176.304 177.143 -0.839 RESID 15 (H): CA 60.031 60.031 60.056 -0.025 RESID 15 (H): CB 31.370 31.370 29.699 1.671 RESID 15 (H): H 8.422 8.422 8.761 -0.339 RESID 16 (A): N 120.116 120.116 120.198 -0.082 RESID 16 (A): HA 3.854 3.854 4.321 -0.467 RESID 16 (A): C 180.644 180.644 178.869 1.775 RESID 16 (A): CA 55.471 55.471 54.058 1.413 RESID 16 (A): CB 17.802 17.802 18.652 -0.850 RESID 16 (A): H 7.980 7.980 7.596 0.384 RESID 17 (A): N 121.281 121.281 122.546 -1.265 RESID 17 (A): HA 4.176 4.176 4.095 0.081 RESID 17 (A): C 180.122 180.122 179.350 0.772 RESID 17 (A): CA 54.469 54.469 54.803 -0.334 RESID 17 (A): CB 20.140 20.140 18.448 1.692 RESID 17 (A): H 7.465 7.465 7.198 0.267 RESID 18 (L): N 120.262 120.262 118.296 1.966 RESID 18 (L): HA 3.807 3.807 4.072 -0.265 RESID 18 (L): C 178.766 178.766 179.364 -0.598 RESID 18 (L): CA 58.744 58.744 57.403 1.341 RESID 18 (L): CB 40.711 40.711 39.849 0.862 RESID 18 (L): H 8.468 8.468 8.506 -0.038 RESID 19 (L): N 119.078 119.078 120.854 -1.776 RESID 19 (L): HA 3.862 3.862 4.152 -0.290 RESID 19 (L): C 179.517 179.517 178.345 1.172 RESID 19 (L): CA 58.009 58.009 58.317 -0.308 RESID 19 (L): CB 41.445 41.445 41.084 0.361 RESID 19 (L): H 8.029 8.029 7.496 0.533 RESID 20 (E): N 121.499 121.499 119.652 1.847 RESID 20 (E): HA 4.027 4.027 4.027 0.000 RESID 20 (E): C 180.289 180.289 179.273 1.016 RESID 20 (E): CA 59.879 59.879 59.887 -0.008 RESID 20 (E): CB 29.290 29.290 29.315 -0.025 RESID 20 (E): H 7.895 7.895 8.523 -0.628 RESID 21 (N): N 119.066 119.066 118.153 0.913 RESID 21 (N): HA 4.538 4.538 4.686 -0.148 RESID 21 (N): C 177.368 177.368 177.034 0.334 RESID 21 (N): CA 55.872 55.872 56.218 -0.346 RESID 21 (N): CB 40.444 40.444 38.846 1.599 RESID 21 (N): H 8.373 8.373 8.356 0.017 RESID 22 (A): N 125.274 125.274 124.207 1.067 RESID 22 (A): HA 3.773 3.773 4.054 -0.281 RESID 22 (A): C 179.402 179.402 179.949 -0.547 RESID 22 (A): CA 55.471 55.471 55.297 0.174 RESID 22 (A): CB 18.220 18.220 18.673 -0.453 RESID 22 (A): H 8.886 8.886 8.504 0.382 RESID 23 (R): N 119.945 119.945 116.928 3.017 RESID 23 (R): HA 4.197 4.197 4.219 -0.022 RESID 23 (R): C 179.726 179.726 178.576 1.150 RESID 23 (R): CA 59.812 59.812 58.794 1.018 RESID 23 (R): CB 29.691 29.691 29.726 -0.035 RESID 23 (R): H 8.168 8.168 8.166 0.002 RESID 24 (F): N 121.222 121.222 120.447 0.775 RESID 24 (F): HA 4.367 4.367 4.369 -0.002 RESID 24 (F): C 177.410 177.410 177.955 -0.545 RESID 24 (F): CA 61.348 61.348 61.657 -0.309 RESID 24 (F): CB 37.906 37.906 39.050 -1.143 RESID 24 (F): H 7.658 7.658 7.684 -0.026 RESID 25 (M): N 120.355 120.355 118.690 1.665 RESID 25 (M): HA 4.300 4.300 4.668 -0.368 RESID 25 (M): C 179.371 179.371 178.210 1.161 RESID 25 (M): CA 55.939 55.939 55.887 0.052 RESID 25 (M): CB 29.424 29.424 31.466 -2.042 RESID 25 (M): H 8.358 8.358 9.082 -0.724 RESID 26 (E): N 120.164 120.164 120.305 -0.141 RESID 26 (E): HA 4.338 4.338 4.290 0.048 RESID 26 (E): C 179.934 179.934 179.847 0.087 RESID 26 (E): CA 60.053 60.053 59.680 0.373 RESID 26 (E): CB 29.484 29.484 29.489 -0.006 RESID 26 (E): H 8.441 8.441 8.551 -0.110 RESID 27 (Q): N 121.309 121.309 118.571 2.738 RESID 27 (Q): HA 4.132 4.132 4.277 -0.145 RESID 27 (Q): C 178.307 178.307 178.203 0.104 RESID 27 (Q): CA 58.610 58.610 57.803 0.807 RESID 27 (Q): CB 28.088 28.088 28.714 -0.626 RESID 27 (Q): H 8.001 8.001 8.340 -0.339 RESID 28 (F): N 124.569 124.569 122.316 2.253 RESID 28 (F): HA 3.814 3.814 4.037 -0.223 RESID 28 (F): C 177.717 177.717 177.502 0.215 RESID 28 (F): CA 62.192 62.192 61.650 0.542 RESID 28 (F): CB 39.343 39.343 38.972 0.371 RESID 28 (F): H 8.760 8.760 8.298 0.462 RESID 29 (Y): N 121.726 121.726 119.836 1.890 RESID 29 (Y): HA 3.795 3.795 4.209 -0.414 RESID 29 (Y): C 179.079 179.079 176.849 2.230 RESID 29 (Y): CA 60.948 60.948 61.187 -0.238 RESID 29 (Y): CB 38.707 38.707 38.678 0.029 RESID 29 (Y): H 8.956 8.956 8.556 0.400 RESID 30 (A): N 121.142 121.142 120.206 0.936 RESID 30 (A): HA 4.048 4.048 4.103 -0.055 RESID 30 (A): C 174.781 174.781 178.554 -3.773 RESID 30 (A): CA 54.870 54.870 54.271 0.599 RESID 30 (A): CB 17.869 17.869 18.310 -0.441 RESID 30 (A): H 8.063 8.063 7.735 0.328 RESID 31 (K): N 114.745 114.745 115.705 -0.960 RESID 31 (K): HA 4.188 4.188 4.217 -0.029 RESID 31 (K): C 177.744 177.744 177.337 0.407 RESID 31 (K): CA 57.408 57.408 57.494 -0.086 RESID 31 (K): CB 33.175 33.175 33.391 -0.216 RESID 31 (K): H 7.172 7.172 7.906 -0.734 RESID 32 (K): N 117.388 117.388 117.209 0.179 RESID 32 (K): HA 4.113 4.113 4.238 -0.125 RESID 32 (K): C 177.747 177.747 176.794 0.953 RESID 32 (K): CA 55.805 55.805 56.219 -0.414 RESID 32 (K): CB 33.898 33.898 34.249 -0.351 RESID 32 (K): H 8.154 8.154 7.769 0.385 RESID 33 (G): N 109.017 109.017 106.217 2.800 RESID 33 (G): C 171.798 171.798 173.196 -1.398 RESID 33 (G): CA 44.651 44.651 44.657 -0.006 RESID 33 (G): H 8.945 8.945 8.285 0.660 RESID 34 (S): N 110.165 110.165 113.604 -3.439 RESID 34 (S): HA 4.136 4.136 5.188 -1.052 RESID 34 (S): C 172.862 172.862 172.874 -0.012 RESID 34 (S): CA 56.673 56.673 57.543 -0.870 RESID 34 (S): CB 64.621 64.621 65.551 -0.930 RESID 34 (S): H 6.756 6.756 7.628 -0.872 RESID 35 (F): N 121.132 121.132 119.976 1.156 RESID 35 (F): HA 5.114 5.114 4.849 0.265 RESID 35 (F): C 172.888 172.888 176.072 -3.184 RESID 35 (F): CA 59.260 59.260 58.656 0.604 RESID 35 (F): CB 40.488 40.488 40.064 0.424 RESID 35 (F): H 9.403 9.403 8.742 0.661 RESID 36 (K): N 114.841 114.841 121.660 -6.819 RESID 36 (K): HA 4.384 4.384 4.365 0.019 RESID 36 (K): C 177.118 177.118 176.681 0.437 RESID 36 (K): CA 56.272 56.272 56.535 -0.263 RESID 36 (K): CB 33.097 33.097 33.240 -0.143 RESID 36 (K): H 8.536 8.536 8.308 0.228 RESID 37 (L): N 124.789 124.789 119.340 5.449 RESID 37 (L): HA 4.450 4.450 4.668 -0.218 RESID 37 (L): C 177.535 177.535 176.738 0.797 RESID 37 (L): CA 57.742 57.742 55.289 2.453 RESID 37 (L): CB 44.251 44.251 42.879 1.372 RESID 37 (L): H 8.503 8.503 8.430 0.073 RESID 38 (T): N 108.556 108.556 112.015 -3.459 RESID 38 (T): HA 4.619 4.619 4.516 0.103 RESID 38 (T): C 173.947 173.947 173.379 0.568 RESID 38 (T): CA 58.944 58.944 60.296 -1.352 RESID 38 (T): CB 71.818 71.818 70.632 1.186 RESID 38 (T): H 8.189 8.189 7.442 0.747 RESID 39 (S): N 110.757 110.757 116.923 -6.166 RESID 39 (S): HA 4.057 4.057 4.487 -0.430 RESID 39 (S): C 174.904 174.904 174.482 0.422 RESID 39 (S): CA 60.938 60.938 58.643 2.295 RESID 39 (S): CB 63.218 63.218 64.015 -0.797 RESID 39 (S): H 8.590 8.590 8.400 0.190 RESID 40 (T): N 129.807 129.807 113.786 16.021 RESID 40 (T): HA 4.453 4.453 3.837 0.616 RESID 40 (T): C 174.928 174.928 172.982 1.946 RESID 40 (T): CA 60.351 60.351 62.999 -2.648 RESID 40 (T): CB 69.910 69.910 66.757 3.153 RESID 40 (T): H 7.570 7.570 8.229 -0.659 RESID 41 (K): N 125.614 125.614 118.006 7.608 RESID 41 (K): HA 4.712 4.712 4.612 0.100 RESID 41 (K): C 174.907 174.907 174.223 0.684 RESID 41 (K): CA 55.738 55.738 54.725 1.013 RESID 41 (K): CB 37.042 37.042 35.512 1.530 RESID 41 (K): H 7.425 7.425 7.749 -0.324 RESID 42 (W): N 124.827 124.827 122.080 2.747 RESID 42 (W): HA 5.102 5.102 5.109 -0.007 RESID 42 (W): C 173.384 173.384 174.528 -1.144 RESID 42 (W): CA 54.402 54.402 53.388 1.014 RESID 42 (W): CB 29.891 29.891 30.425 -0.534 RESID 42 (W): H 8.590 8.590 8.597 -0.007 RESID 43 (P): HA 4.447 4.447 4.465 -0.018 RESID 43 (P): C 174.990 174.990 176.119 -1.129 RESID 43 (P): CA 62.551 62.551 62.716 -0.165 RESID 43 (P): CB 32.095 32.095 32.292 -0.197 RESID 44 (E): N 120.080 120.080 122.374 -2.294 RESID 44 (E): HA 3.965 3.965 4.138 -0.173 RESID 44 (E): C 175.699 175.699 176.443 -0.744 RESID 44 (E): CA 56.206 56.206 56.409 -0.203 RESID 44 (E): CB 29.582 29.582 30.679 -1.097 RESID 44 (E): H 8.134 8.134 8.426 -0.292 RESID 45 (L): N 125.972 125.972 123.250 2.722 RESID 45 (L): HA 3.963 3.963 4.718 -0.755 RESID 45 (L): C 176.242 176.242 175.303 0.939 RESID 45 (L): CA 51.731 51.731 52.446 -0.715 RESID 45 (L): CB 41.312 41.312 41.570 -0.258 RESID 45 (L): H 8.363 8.363 8.105 0.258 RESID 46 (P): HA 4.174 4.174 4.166 0.008 RESID 46 (P): C 177.702 177.702 176.025 1.677 RESID 46 (P): CA 63.820 63.820 63.598 0.222 RESID 46 (P): CB 31.561 31.561 32.018 -0.457 RESID 47 (V): N 119.474 119.474 119.853 -0.379 RESID 47 (V): HA 4.235 4.235 3.878 0.357 RESID 47 (V): C 175.178 175.178 175.775 -0.597 RESID 47 (V): CA 62.016 62.016 62.517 -0.501 RESID 47 (V): CB 32.148 32.148 32.516 -0.368 RESID 47 (V): H 7.836 7.836 8.104 -0.268 RESID 48 (K): N 124.385 124.385 124.144 0.241 RESID 48 (K): HA 4.309 4.309 4.710 -0.401 RESID 48 (K): C 176.534 176.534 175.455 1.079 RESID 48 (K): CA 57.141 57.141 55.804 1.337 RESID 48 (K): CB 33.832 33.832 33.644 0.188 RESID 48 (K): H 8.638 8.638 8.386 0.252 RESID 49 (E): N 118.262 118.262 117.588 0.674 RESID 49 (E): HA 5.231 5.231 4.609 0.622 RESID 49 (E): C 174.552 174.552 174.215 0.337 RESID 49 (E): CA 55.271 55.271 55.970 -0.699 RESID 49 (E): CB 33.297 33.297 32.473 0.824 RESID 49 (E): H 7.473 7.473 7.567 -0.094 RESID 50 (A): N 124.186 124.186 127.845 -3.659 RESID 50 (A): HA 4.451 4.451 4.531 -0.080 RESID 50 (A): C 177.890 177.890 176.746 1.144 RESID 50 (A): CA 53.133 53.133 53.167 -0.034 RESID 50 (A): CB 23.613 23.613 20.630 2.983 RESID 50 (A): H 8.902 8.902 8.982 -0.080 RESID 51 (G): N 109.041 109.041 104.511 4.530 RESID 51 (G): C 173.759 173.759 174.557 -0.798 RESID 51 (G): CA 47.657 47.657 45.838 1.819 RESID 51 (G): H 9.113 9.113 7.936 1.177 RESID 52 (G): N 104.272 104.272 107.072 -2.800 RESID 52 (G): C 174.156 174.156 172.922 1.234 RESID 52 (G): CA 45.520 45.520 44.753 0.767 RESID 52 (G): H 8.873 8.873 8.516 0.357 RESID 53 (F): N 120.324 120.324 119.569 0.755 RESID 53 (F): HA 5.157 5.157 5.645 -0.488 RESID 53 (F): C 175.574 175.574 174.147 1.427 RESID 53 (F): CA 56.940 56.940 54.809 2.131 RESID 53 (F): CB 41.379 41.379 43.275 -1.896 RESID 53 (F): H 8.278 8.278 7.617 0.661 RESID 54 (C): N 116.465 116.465 118.153 -1.688 RESID 54 (C): HA 5.660 5.660 5.054 0.606 RESID 54 (C): C 173.092 173.092 173.224 -0.132 RESID 54 (C): CA 54.997 54.997 56.061 -1.064 RESID 54 (C): CB 44.496 44.496 29.258 15.238 RESID 54 (C): H 9.911 9.911 9.269 0.642 RESID 55 (I): N 119.910 119.910 123.610 -3.700 RESID 55 (I): HA 5.311 5.311 4.827 0.484 RESID 55 (I): C 175.366 175.366 175.773 -0.407 RESID 55 (I): CA 60.480 60.480 60.291 0.189 RESID 55 (I): CB 40.699 40.699 41.101 -0.402 RESID 55 (I): H 7.971 7.971 8.393 -0.422 RESID 56 (R): N 122.445 122.445 120.882 1.563 RESID 56 (R): HA 4.621 4.621 4.714 -0.093 RESID 56 (R): C 174.948 174.948 174.310 0.638 RESID 56 (R): CA 53.467 53.467 54.031 -0.564 RESID 56 (R): CB 36.410 36.410 34.928 1.482 RESID 56 (R): H 8.927 8.927 8.002 0.925 RESID 57 (M): N 119.875 119.875 119.639 0.236 RESID 57 (M): HA 4.574 4.574 4.434 0.140 RESID 57 (M): C 175.845 175.845 176.040 -0.195 RESID 57 (M): CA 55.204 55.204 56.214 -1.010 RESID 57 (M): CB 32.162 32.162 33.967 -1.805 RESID 57 (M): H 9.022 9.022 8.665 0.357 RESID 58 (S): N 114.338 114.338 117.092 -2.754 RESID 58 (S): HA 5.138 5.138 4.356 0.782 RESID 58 (S): C 175.866 175.866 175.208 0.658 RESID 58 (S): CA 56.084 56.084 59.966 -3.882 RESID 58 (S): CB 63.977 63.977 64.018 -0.041 RESID 58 (S): H 8.559 8.559 8.519 0.040 RESID 59 (G): N 116.880 116.880 107.936 8.944 RESID 59 (G): C 172.257 172.257 173.975 -1.718 RESID 59 (G): CA 43.702 43.702 45.179 -1.477 RESID 59 (G): H 8.919 8.919 8.001 0.918 RESID 60 (Q): N 121.745 121.745 119.724 2.021 RESID 60 (Q): HA 4.391 4.391 4.542 -0.151 RESID 60 (Q): C 177.222 177.222 177.539 -0.317 RESID 60 (Q): CA 56.005 56.005 56.605 -0.600 RESID 60 (Q): CB 28.842 28.842 29.163 -0.321 RESID 60 (Q): H 8.575 8.575 8.459 0.116 RESID 61 (A): N 128.305 128.305 128.268 0.037 RESID 61 (A): HA 3.399 3.399 3.914 -0.515 RESID 61 (A): C 178.704 178.704 179.067 -0.363 RESID 61 (A): CA 55.289 55.289 54.880 0.409 RESID 61 (A): CB 15.932 15.932 18.028 -2.096 RESID 61 (A): H 8.576 8.576 8.252 0.324 RESID 62 (K): N 114.337 114.337 118.089 -3.752 RESID 62 (K): HA 4.176 4.176 4.236 -0.060 RESID 62 (K): C 177.327 177.327 176.690 0.637 RESID 62 (K): CA 58.076 58.076 57.290 0.786 RESID 62 (K): CB 32.295 32.295 32.615 -0.320 RESID 62 (K): H 8.272 8.272 8.124 0.148 RESID 63 (G): N 107.059 107.059 108.161 -1.102 RESID 63 (G): C 173.759 173.759 173.504 0.255 RESID 63 (G): CA 44.785 44.785 44.649 0.136 RESID 63 (G): H 7.813 7.813 8.017 -0.204 RESID 64 (I): N 122.496 122.496 121.288 1.208 RESID 64 (I): HA 4.456 4.456 4.428 0.028 RESID 64 (I): C 176.033 176.033 176.073 -0.040 RESID 64 (I): CA 58.543 58.543 57.768 0.775 RESID 64 (I): CB 37.972 37.972 40.328 -2.356 RESID 64 (I): H 7.256 7.256 7.767 -0.511 RESID 65 (L): N 128.858 128.858 124.235 4.623 RESID 65 (L): HA 4.253 4.253 4.152 0.102 RESID 65 (L): C 178.203 178.203 175.987 2.216 RESID 65 (L): CA 55.538 55.538 56.498 -0.960 RESID 65 (L): CB 42.536 42.536 41.915 0.621 RESID 65 (L): H 8.417 8.417 8.561 -0.144 RESID 66 (E): N 119.109 119.109 122.097 -2.988 RESID 66 (E): HA 4.241 4.241 4.679 -0.438 RESID 66 (E): C 177.436 177.436 176.490 0.946 RESID 66 (E): CA 57.258 57.258 56.151 1.107 RESID 66 (E): CB 29.099 29.099 32.095 -2.996 RESID 66 (E): H 8.590 8.590 8.438 0.152 RESID 67 (G): N 108.490 108.490 111.717 -3.227 RESID 67 (G): C 173.551 173.551 173.497 0.054 RESID 67 (G): CA 46.121 46.121 45.605 0.516 RESID 67 (G): H 9.498 9.498 8.831 0.667 RESID 68 (K): N 117.773 117.773 119.475 -1.702 RESID 68 (K): HA 4.796 4.796 4.445 0.351 RESID 68 (K): C 175.637 175.637 174.431 1.206 RESID 68 (K): CA 54.269 54.269 54.656 -0.387 RESID 68 (K): CB 35.702 35.702 35.096 0.606 RESID 68 (K): H 7.604 7.604 7.526 0.078 RESID 69 (F): N 114.518 114.518 122.886 -8.368 RESID 69 (F): HA 4.472 4.472 4.549 -0.077 RESID 69 (F): C 172.591 172.591 174.408 -1.817 RESID 69 (F): CA 59.078 59.078 55.493 3.585 RESID 69 (F): CB 40.377 40.377 39.715 0.662 RESID 69 (F): H 8.439 8.439 8.532 -0.093 RESID 70 (T): N 115.260 115.260 117.714 -2.454 RESID 70 (T): HA 4.602 4.602 4.786 -0.184 RESID 70 (T): C 172.508 172.508 172.616 -0.108 RESID 70 (T): CA 62.484 62.484 61.461 1.023 RESID 70 (T): CB 71.367 71.367 72.002 -0.635 RESID 70 (T): H 8.474 8.474 8.459 0.015 RESID 71 (L): N 128.144 128.144 122.923 5.221 RESID 71 (L): HA 4.508 4.508 4.805 -0.297 RESID 71 (L): CA 53.935 53.935 53.501 0.434 RESID 71 (L): CB 46.855 46.855 45.854 1.001 RESID 71 (L): H 9.284 9.284 8.071 1.213 RESID 72 (K): N 122.603 122.603 121.879 0.724 RESID 72 (K): HA 5.388 5.388 4.953 0.435 RESID 72 (K): C 171.972 171.972 175.020 -3.048 RESID 72 (K): CA 54.402 54.402 54.371 0.031 RESID 72 (K): CB 38.592 38.592 35.080 3.512 RESID 72 (K): H 9.123 9.123 8.058 1.065 RESID 73 (A): N 128.927 128.927 129.625 -0.698 RESID 73 (A): HA 5.851 5.851 5.228 0.623 RESID 73 (A): C 175.324 175.324 175.781 -0.457 RESID 73 (A): CA 49.126 49.126 50.211 -1.085 RESID 73 (A): CB 21.476 21.476 21.426 0.050 RESID 73 (A): H 9.178 9.178 8.841 0.337 RESID 74 (V): N 123.425 123.425 121.257 2.168 RESID 74 (V): HA 4.139 4.139 4.034 0.105 RESID 74 (V): C 173.425 173.425 174.360 -0.935 RESID 74 (V): CA 60.850 60.850 60.344 0.506 RESID 74 (V): CB 35.768 35.768 36.188 -0.420 RESID 74 (V): H 8.727 8.727 8.649 0.078 RESID 75 (A): N 130.762 130.762 127.468 3.294 RESID 75 (A): HA 3.658 3.658 3.434 0.224 RESID 75 (A): C 177.327 177.327 178.723 -1.396 RESID 75 (A): CA 53.200 53.200 51.828 1.371 RESID 75 (A): CB 19.606 19.606 18.859 0.747 RESID 75 (A): H 9.164 9.164 7.506 1.658 RESID 76 (L): N 119.175 119.175 123.191 -4.016 RESID 76 (L): HA 3.794 3.794 4.065 -0.271 RESID 76 (L): C 178.036 178.036 177.802 0.234 RESID 76 (L): CA 58.276 58.276 57.215 1.061 RESID 76 (L): CB 41.846 41.846 42.067 -0.221 RESID 76 (L): H 8.269 8.269 8.808 -0.539 RESID 77 (D): N 115.777 115.777 115.604 0.173 RESID 77 (D): HA 4.796 4.796 4.764 0.032 RESID 77 (D): C 176.012 176.012 176.754 -0.742 RESID 77 (D): CA 51.731 51.731 53.978 -2.247 RESID 77 (D): CB 40.176 40.176 40.293 -0.117 RESID 77 (D): H 7.715 7.715 8.194 -0.479 RESID 78 (R): N 122.846 122.846 119.777 3.069 RESID 78 (R): HA 4.083 4.083 4.093 -0.010 RESID 78 (R): C 177.869 177.869 176.839 1.030 RESID 78 (R): CA 57.408 57.408 58.335 -0.927 RESID 78 (R): CB 29.624 29.624 29.182 0.442 RESID 78 (R): H 8.408 8.408 7.196 1.212 RESID 79 (E): N 118.091 118.091 118.597 -0.506 RESID 79 (E): HA 4.019 4.019 4.053 -0.034 RESID 79 (E): C 177.930 177.930 177.110 0.820 RESID 79 (E): CA 58.324 58.324 58.397 -0.073 RESID 79 (E): CB 29.134 29.134 29.275 -0.141 RESID 79 (E): H 7.888 7.888 8.305 -0.417 RESID 80 (A): N 120.528 120.528 118.873 1.655 RESID 80 (A): HA 4.102 4.102 4.452 -0.350 RESID 80 (A): C 178.142 178.142 176.386 1.756 RESID 80 (A): CA 53.067 53.067 52.804 0.263 RESID 80 (A): CB 19.272 19.272 20.589 -1.317 RESID 80 (A): H 7.175 7.175 8.097 -0.922 RESID 81 (E): N 115.377 115.377 117.659 -2.282 RESID 81 (E): HA 4.762 4.762 4.812 -0.050 RESID 81 (E): C 171.047 171.047 174.809 -3.762 RESID 81 (E): CA 52.198 52.198 52.744 -0.546 RESID 81 (E): CB 30.693 30.693 29.371 1.322 RESID 81 (E): H 7.457 7.457 7.501 -0.044 RESID 82 (P): HA 4.697 4.697 4.166 0.531 RESID 82 (P): C 177.636 177.636 176.945 0.691 RESID 82 (P): CA 62.591 62.591 63.665 -1.074 RESID 82 (P): CB 32.832 32.832 31.800 1.032 RESID 83 (R): N 118.488 118.488 117.439 1.049 RESID 83 (R): HA 4.574 4.574 4.574 0.000 RESID 83 (R): C 176.870 176.870 175.590 1.280 RESID 83 (R): CA 57.044 57.044 57.223 -0.179 RESID 83 (R): CB 31.176 31.176 30.727 0.449 RESID 83 (R): H 8.554 8.554 8.140 0.414 RESID 84 (V): N 111.376 111.376 120.233 -8.857 RESID 84 (V): HA 5.027 5.027 5.040 -0.013 RESID 84 (V): C 174.302 174.302 174.516 -0.214 RESID 84 (V): CA 58.543 58.543 59.189 -0.646 RESID 84 (V): CB 34.690 34.690 34.239 0.451 RESID 84 (V): H 8.304 8.304 8.270 0.034 RESID 85 (L): N 122.000 122.000 122.497 -0.497 RESID 85 (L): HA 5.328 5.328 5.152 0.176 RESID 85 (L): C 175.491 175.491 174.284 1.207 RESID 85 (L): CA 52.866 52.866 53.196 -0.330 RESID 85 (L): CB 47.122 47.122 46.772 0.350 RESID 85 (L): H 8.095 8.095 8.916 -0.821 RESID 86 (R): N 119.409 119.409 121.408 -1.999 RESID 86 (R): HA 5.470 5.470 5.270 0.200 RESID 86 (R): C 174.928 174.928 173.416 1.512 RESID 86 (R): CA 54.202 54.202 54.793 -0.591 RESID 86 (R): CB 35.635 35.635 34.230 1.405 RESID 86 (R): H 8.851 8.851 8.159 0.692 RESID 87 (L): N 122.550 122.550 123.887 -1.337 RESID 87 (L): HA 5.074 5.074 5.073 0.001 RESID 87 (L): C 174.406 174.406 174.299 0.107 RESID 87 (L): CA 55.004 55.004 53.906 1.098 RESID 87 (L): CB 48.124 48.124 46.426 1.698 RESID 87 (L): H 8.798 8.798 8.091 0.707 RESID 88 (N): N 125.347 125.347 123.731 1.616 RESID 88 (N): HA 5.423 5.423 5.433 -0.010 RESID 88 (N): C 176.576 176.576 176.883 -0.307 RESID 88 (N): CA 50.863 50.863 51.281 -0.417 RESID 88 (N): CB 40.577 40.577 40.120 0.457 RESID 88 (N): H 7.376 7.376 8.241 -0.865 RESID 89 (E): N 114.953 114.953 118.437 -3.484 RESID 89 (E): HA 3.396 3.396 4.263 -0.867 RESID 89 (E): C 176.684 176.684 176.709 -0.025 RESID 89 (E): CA 58.540 58.540 59.086 -0.546 RESID 89 (E): CB 27.870 27.870 28.826 -0.956 RESID 89 (E): H 7.586 7.586 8.384 -0.798 RESID 90 (S): N 117.110 117.110 114.187 2.923 RESID 90 (S): HA 4.442 4.442 4.486 -0.044 RESID 90 (S): C 174.051 174.051 174.651 -0.600 RESID 90 (S): CA 58.895 58.895 58.362 0.533 RESID 90 (S): CB 63.886 63.886 63.523 0.363 RESID 90 (S): H 7.385 7.385 7.724 -0.339 RESID 91 (L): N 116.559 116.559 118.706 -2.147 RESID 91 (L): HA 3.697 3.697 4.023 -0.326 RESID 91 (L): C 175.825 175.825 175.647 0.178 RESID 91 (L): CA 56.042 56.042 56.098 -0.056 RESID 91 (L): CB 37.705 37.705 38.503 -0.798 RESID 91 (L): H 8.704 8.704 8.036 0.668 RESID 92 (T): N 115.529 115.529 115.847 -0.318 RESID 92 (T): HA 4.254 4.254 4.402 -0.148 RESID 92 (T): C 173.425 173.425 172.954 0.471 RESID 92 (T): CA 62.617 62.617 62.650 -0.033 RESID 92 (T): CB 69.096 69.096 69.748 -0.652 RESID 92 (T): H 7.704 7.704 8.494 -0.790 RESID 93 (A): N 130.459 130.459 131.510 -1.051 RESID 93 (A): HA 5.687 5.687 5.357 0.330 RESID 93 (A): C 177.201 177.201 175.504 1.697 RESID 93 (A): CA 50.262 50.262 49.593 0.669 RESID 93 (A): CB 21.810 21.810 22.012 -0.202 RESID 93 (A): H 9.002 9.002 8.534 0.468 RESID 94 (V): N 117.872 117.872 120.964 -3.092 RESID 94 (V): HA 4.904 4.904 4.808 0.096 RESID 94 (V): C 173.613 173.613 173.719 -0.106 RESID 94 (V): CA 59.679 59.679 60.701 -1.022 RESID 94 (V): CB 36.036 36.036 36.348 -0.312 RESID 94 (V): H 8.833 8.833 8.160 0.673 RESID 95 (V): N 121.842 121.842 128.171 -6.329 RESID 95 (V): HA 5.253 5.253 4.883 0.370 RESID 95 (V): C 174.552 174.552 173.699 0.853 RESID 95 (V): CA 57.942 57.942 58.563 -0.621 RESID 95 (V): CB 34.900 34.900 33.942 0.958 RESID 95 (V): H 9.286 9.286 8.722 0.564 RESID 96 (C): N 126.839 126.839 123.990 2.849 RESID 96 (C): HA 5.423 5.423 4.977 0.446 RESID 96 (C): C 174.135 174.135 175.540 -1.405 RESID 96 (C): CA 54.269 54.269 57.955 -3.686 RESID 96 (C): CB 46.455 46.455 30.947 15.508 RESID 96 (C): H 9.452 9.452 9.020 0.432 RESID 97 (G): N 109.718 109.718 108.457 1.261 RESID 97 (G): C 172.639 172.639 172.905 -0.266 RESID 97 (G): CA 46.388 46.388 45.222 1.166 RESID 97 (G): H 8.355 8.355 8.802 -0.447 RESID 98 (K): N 114.844 114.844 119.180 -4.336 RESID 98 (K): HA 4.744 4.744 4.551 0.193 RESID 98 (K): C 174.051 174.051 174.431 -0.380 RESID 98 (K): CA 54.336 54.336 55.105 -0.769 RESID 98 (K): CB 35.528 35.528 35.350 0.178 RESID 98 (K): H 7.632 7.632 7.700 -0.068 RESID 99 (M): N 124.801 124.801 127.161 -2.360 RESID 99 (M): HA 5.017 5.017 4.724 0.293 RESID 99 (M): C 176.337 176.337 174.539 1.798 RESID 99 (M): CA 54.803 54.803 55.244 -0.441 RESID 99 (M): CB 34.646 34.646 33.494 1.152 RESID 99 (M): H 8.759 8.759 8.689 0.070 RESID 100 (K): N 126.252 126.252 125.372 0.880 RESID 100 (K): HA 4.376 4.376 4.340 0.036 RESID 100 (K): C 177.222 177.222 177.242 -0.020 RESID 100 (K): CA 56.455 56.455 57.288 -0.834 RESID 100 (K): CB 32.429 32.429 33.139 -0.710 RESID 100 (K): H 8.602 8.602 8.057 0.545 RESID 101 (G): N 108.944 108.944 106.307 2.637 RESID 101 (G): C 173.613 173.613 174.439 -0.826 RESID 101 (G): CA 44.585 44.585 44.455 0.130 RESID 101 (G): H 8.385 8.385 7.579 0.806 RESID 102 (K): N 118.594 118.594 119.756 -1.162 RESID 102 (K): HA 4.414 4.414 3.935 0.479 RESID 102 (K): C 176.867 176.867 176.864 0.003 RESID 102 (K): CA 55.872 55.872 58.077 -2.205 RESID 102 (K): CB 33.023 33.023 31.627 1.396 RESID 102 (K): H 8.436 8.436 7.868 0.568 RESID 103 (G): N 110.581 110.581 108.895 1.686 RESID 103 (G): C 171.631 171.631 172.385 -0.754 RESID 103 (G): CA 45.920 45.920 44.453 1.467 RESID 103 (G): H 8.443 8.443 7.763 0.680 RESID 104 (S): N 113.710 113.710 116.691 -2.981 RESID 104 (S): HA 4.697 4.697 4.782 -0.085 RESID 104 (S): C 174.680 174.680 174.362 0.318 RESID 104 (S): CA 57.331 57.331 57.026 0.305 RESID 104 (S): CB 66.178 66.178 66.231 -0.053 RESID 104 (S): H 8.535 8.535 7.990 0.545 RESID 105 (C): N 118.835 118.835 122.610 -3.775 RESID 105 (C): HA 4.612 4.612 4.307 0.305 RESID 105 (C): C 176.502 176.502 176.123 0.379 RESID 105 (C): CA 57.136 57.136 60.109 -2.973 RESID 105 (C): CB 40.412 40.412 26.799 13.613 RESID 105 (C): H 10.009 10.009 9.064 0.945 RESID 106 (T): N 107.957 107.957 114.250 -6.293 RESID 106 (T): HA 4.574 4.574 3.915 0.659 RESID 106 (T): C 175.178 175.178 173.405 1.773 RESID 106 (T): CA 61.014 61.014 64.499 -3.485 RESID 106 (T): CB 68.495 68.495 68.021 0.474 RESID 106 (T): H 8.030 8.030 8.472 -0.442 RESID 107 (D): N 120.763 120.763 118.081 2.682 RESID 107 (D): HA 4.320 4.320 4.688 -0.368 RESID 107 (D): C 177.264 177.264 176.072 1.192 RESID 107 (D): CA 55.004 55.004 54.698 0.306 RESID 107 (D): CB 40.844 40.844 43.590 -2.745 RESID 107 (D): H 7.531 7.531 8.003 -0.472 RESID 108 (G): N 108.602 108.602 109.139 -0.537 RESID 108 (G): C 174.698 174.698 173.399 1.299 RESID 108 (G): CA 45.653 45.653 45.091 0.562 RESID 108 (G): H 8.591 8.591 7.629 0.962 RESID 109 (E): N 120.191 120.191 120.207 -0.016 RESID 109 (E): HA 4.452 4.452 4.192 0.260 RESID 109 (E): C 176.472 176.472 176.063 0.409 RESID 109 (E): CA 55.678 55.678 57.298 -1.620 RESID 109 (E): CB 30.884 30.884 30.275 0.609 RESID 109 (E): H 8.292 8.292 8.279 0.013 RESID 110 (E): N 116.857 116.857 123.294 -6.437 RESID 110 (E): HA 4.216 4.216 4.311 -0.095 RESID 110 (E): C 176.381 176.381 175.671 0.710 RESID 110 (E): CA 57.136 57.136 57.673 -0.537 RESID 110 (E): CB 31.273 31.273 31.218 0.055 RESID 110 (E): H 9.028 9.028 8.660 0.368 RESID 111 (I): N 109.164 109.164 111.029 -1.865 RESID 111 (I): HA 4.835 4.835 4.715 0.120 RESID 111 (I): C 176.868 176.868 174.819 2.049 RESID 111 (I): CA 59.142 59.142 59.135 0.007 RESID 111 (I): CB 43.115 43.115 41.213 1.902 RESID 111 (I): H 7.022 7.022 7.203 -0.181 RESID 112 (F): N 118.509 118.509 123.383 -4.874 RESID 112 (F): HA 5.112 5.112 4.904 0.208 RESID 112 (F): C 174.171 174.171 173.626 0.545 RESID 112 (F): CA 57.791 57.791 55.623 2.168 RESID 112 (F): CB 42.859 42.859 39.640 3.219 RESID 112 (F): H 8.605 8.605 7.995 0.610 RESID 113 (R): N 119.908 119.908 124.098 -4.190 RESID 113 (R): HA 4.772 4.772 4.433 0.339 RESID 113 (R): C 176.930 176.930 176.037 0.893 RESID 113 (R): CA 55.404 55.404 53.884 1.520 RESID 113 (R): CB 33.431 33.431 31.415 2.016 RESID 113 (R): H 9.352 9.352 7.532 1.820 RESID 114 (G): N 109.477 109.477 112.725 -3.248 RESID 114 (G): C 173.738 173.738 173.985 -0.247 RESID 114 (G): CA 44.451 44.451 45.854 -1.403 RESID 114 (G): H 8.467 8.467 8.521 -0.054 RESID 115 (N): N 119.193 119.193 120.492 -1.299 RESID 115 (N): HA 4.734 4.734 4.782 -0.048 RESID 115 (N): C 173.530 173.530 173.841 -0.311 RESID 115 (N): CA 52.733 52.733 52.983 -0.250 RESID 115 (N): CB 39.642 39.642 40.214 -0.572 RESID 115 (N): H 8.523 8.523 8.505 0.018 RESID 116 (D): N 120.602 120.602 119.474 1.128 RESID 116 (D): HA 5.083 5.083 5.121 -0.038 RESID 116 (D): C 174.030 174.030 174.741 -0.711 RESID 116 (D): CA 54.269 54.269 52.721 1.548 RESID 116 (D): CB 43.983 43.983 42.317 1.666 RESID 116 (D): H 8.098 8.098 7.910 0.188 RESID 117 (A): N 123.146 123.146 120.862 2.284 RESID 117 (A): HA 4.716 4.716 4.529 0.187 RESID 117 (A): C 175.345 175.345 176.155 -0.810 RESID 117 (A): CA 50.462 50.462 50.748 -0.286 RESID 117 (A): CB 23.145 23.145 21.325 1.820 RESID 117 (A): H 8.979 8.979 8.342 0.637 RESID 118 (E): N 115.917 115.917 116.149 -0.232 RESID 118 (E): HA 3.895 3.895 4.000 -0.105 RESID 118 (E): C 177.181 177.181 174.784 2.397 RESID 118 (E): CA 56.358 56.358 57.395 -1.037 RESID 118 (E): CB 26.752 26.752 27.342 -0.590 RESID 118 (E): H 8.829 8.829 8.743 0.086 RESID 119 (C): N 119.476 119.476 117.116 2.360 RESID 119 (C): HA 5.470 5.470 5.338 0.132 RESID 119 (C): C 174.738 174.738 174.583 0.155 RESID 119 (C): CA 56.164 56.164 57.254 -1.090 RESID 119 (C): CB 44.458 44.458 31.468 12.990 RESID 119 (C): H 8.671 8.671 8.140 0.531 RESID 120 (R): N 123.444 123.444 121.724 1.720 RESID 120 (R): HA 4.925 4.925 5.019 -0.094 RESID 120 (R): C 172.028 172.028 173.192 -1.164 RESID 120 (R): CA 53.668 53.668 53.094 0.573 RESID 120 (R): CB 31.561 31.561 30.783 0.778 RESID 120 (R): H 9.238 9.238 9.206 0.032 RESID 121 (P): HA 4.546 4.546 4.706 -0.160 RESID 121 (P): C 176.138 176.138 175.461 0.677 RESID 121 (P): CA 64.020 64.020 63.102 0.917 RESID 121 (P): CB 32.162 32.162 32.029 0.133 RESID 122 (F): N 124.392 124.392 125.128 -0.736 RESID 122 (F): HA 4.706 4.706 4.797 -0.091 RESID 122 (F): C 175.032 175.032 174.240 0.792 RESID 122 (F): CA 57.408 57.408 56.335 1.073 RESID 122 (F): CB 40.377 40.377 42.852 -2.475 RESID 122 (F): H 8.335 8.335 8.742 -0.407 RESID 123 (T): N 118.912 118.912 113.217 5.695 RESID 123 (T): HA 4.140 4.140 4.588 -0.448 RESID 123 (T): C 173.071 173.071 174.289 -1.218 RESID 123 (T): CA 60.948 60.948 59.841 1.107 RESID 123 (T): CB 69.430 69.430 69.726 -0.296 RESID 123 (T): H 8.146 8.146 7.913 0.233 N HA C CA CB H RESID 8 (S): 1.517 0.098 0.591 -0.025 1.165 0.652 RESID 9 (A): -1.429 -0.031 -0.381 0.785 -1.179 0.649 RESID 10 (N): 2.575 -0.020 0.059 -0.243 1.689 0.001 RESID 11 (L): 4.736 0.782 0.704 1.353 1.096 0.589 RESID 12 (R): -0.578 0.075 0.855 2.007 1.251 -0.033 RESID 13 (A): 1.673 0.053 1.379 -0.165 -0.172 0.235 RESID 14 (A): 1.317 -0.194 -0.304 0.991 -0.697 0.708 RESID 15 (H): 0.706 -0.434 -0.839 -0.025 1.671 -0.339 RESID 16 (A): -0.082 -0.467 1.775 1.413 -0.850 0.384 RESID 17 (A): -1.265 0.081 0.772 -0.334 1.692 0.267 RESID 18 (L): 1.966 -0.265 -0.598 1.341 0.862 -0.038 RESID 19 (L): -1.776 -0.290 1.172 -0.308 0.361 0.533 RESID 20 (E): 1.847 0.000 1.016 -0.008 -0.025 -0.628 RESID 21 (N): 0.913 -0.148 0.334 -0.346 1.599 0.017 RESID 22 (A): 1.067 -0.281 -0.547 0.174 -0.453 0.382 RESID 23 (R): 3.017 -0.022 1.150 1.018 -0.035 0.002 RESID 24 (F): 0.775 -0.002 -0.545 -0.309 -1.143 -0.026 RESID 25 (M): 1.665 -0.368 1.161 0.052 -2.042 -0.724 RESID 26 (E): -0.141 0.048 0.087 0.373 -0.006 -0.110 RESID 27 (Q): 2.738 -0.145 0.104 0.807 -0.626 -0.339 RESID 28 (F): 2.253 -0.223 0.215 0.542 0.371 0.462 RESID 29 (Y): 1.890 -0.414 2.230 -0.238 0.029 0.400 RESID 30 (A): 0.936 -0.055 -3.773 0.599 -0.441 0.328 RESID 31 (K): -0.960 -0.029 0.407 -0.086 -0.216 -0.734 RESID 32 (K): 0.179 -0.125 0.953 -0.414 -0.351 0.385 RESID 33 (G): 2.800 ----- -1.398 -0.006 ----- 0.660 RESID 34 (S): -3.439 -1.052 -0.012 -0.870 -0.930 -0.872 RESID 35 (F): 1.156 0.265 -3.184 0.604 0.424 0.661 RESID 36 (K): -6.819 0.019 0.437 -0.263 -0.143 0.228 RESID 37 (L): 5.449 -0.218 0.797 2.453 1.372 0.073 RESID 38 (T): -3.459 0.103 0.568 -1.352 1.186 0.747 RESID 39 (S): -6.166 -0.430 0.422 2.295 -0.797 0.190 RESID 40 (T): 16.021 0.616 1.946 -2.648 3.153 -0.659 RESID 41 (K): 7.608 0.100 0.684 1.013 1.530 -0.324 RESID 42 (W): 2.747 -0.007 -1.144 1.014 -0.534 -0.007 RESID 43 (P): ----- -0.018 -1.129 -0.165 -0.197 ----- RESID 44 (E): -2.294 -0.173 -0.744 -0.203 -1.097 -0.292 RESID 45 (L): 2.722 -0.755 0.939 -0.715 -0.258 0.258 RESID 46 (P): ----- 0.008 1.677 0.222 -0.457 ----- RESID 47 (V): -0.379 0.357 -0.597 -0.501 -0.368 -0.268 RESID 48 (K): 0.241 -0.401 1.079 1.337 0.188 0.252 RESID 49 (E): 0.674 0.622 0.337 -0.699 0.824 -0.094 RESID 50 (A): -3.659 -0.080 1.144 -0.034 2.983 -0.080 RESID 51 (G): 4.530 ----- -0.798 1.819 ----- 1.177 RESID 52 (G): -2.800 ----- 1.234 0.767 ----- 0.357 RESID 53 (F): 0.755 -0.488 1.427 2.131 -1.896 0.661 RESID 54 (C): -1.688 0.606 -0.132 -1.064 15.238 0.642 RESID 55 (I): -3.700 0.484 -0.407 0.189 -0.402 -0.422 RESID 56 (R): 1.563 -0.093 0.638 -0.564 1.482 0.925 RESID 57 (M): 0.236 0.140 -0.195 -1.010 -1.805 0.357 RESID 58 (S): -2.754 0.782 0.658 -3.882 -0.041 0.040 RESID 59 (G): 8.944 ----- -1.718 -1.477 ----- 0.918 RESID 60 (Q): 2.021 -0.151 -0.317 -0.600 -0.321 0.116 RESID 61 (A): 0.037 -0.515 -0.363 0.409 -2.096 0.324 RESID 62 (K): -3.752 -0.060 0.637 0.786 -0.320 0.148 RESID 63 (G): -1.102 ----- 0.255 0.136 ----- -0.204 RESID 64 (I): 1.208 0.028 -0.040 0.775 -2.356 -0.511 RESID 65 (L): 4.623 0.102 2.216 -0.960 0.621 -0.144 RESID 66 (E): -2.988 -0.438 0.946 1.107 -2.996 0.152 RESID 67 (G): -3.227 ----- 0.054 0.516 ----- 0.667 RESID 68 (K): -1.702 0.351 1.206 -0.387 0.606 0.078 RESID 69 (F): -8.368 -0.077 -1.817 3.585 0.662 -0.093 RESID 70 (T): -2.454 -0.184 -0.108 1.023 -0.635 0.015 RESID 71 (L): 5.221 -0.297 ----- 0.434 1.001 1.213 RESID 72 (K): 0.724 0.435 -3.048 0.031 3.512 1.065 RESID 73 (A): -0.698 0.623 -0.457 -1.085 0.050 0.337 RESID 74 (V): 2.168 0.105 -0.935 0.506 -0.420 0.078 RESID 75 (A): 3.294 0.224 -1.396 1.371 0.747 1.658 RESID 76 (L): -4.016 -0.271 0.234 1.061 -0.221 -0.539 RESID 77 (D): 0.173 0.032 -0.742 -2.247 -0.117 -0.479 RESID 78 (R): 3.069 -0.010 1.030 -0.927 0.442 1.212 RESID 79 (E): -0.506 -0.034 0.820 -0.073 -0.141 -0.417 RESID 80 (A): 1.655 -0.350 1.756 0.263 -1.317 -0.922 RESID 81 (E): -2.282 -0.050 -3.762 -0.546 1.322 -0.044 RESID 82 (P): ----- 0.531 0.691 -1.074 1.032 ----- RESID 83 (R): 1.049 0.000 1.280 -0.179 0.449 0.414 RESID 84 (V): -8.857 -0.013 -0.214 -0.646 0.451 0.034 RESID 85 (L): -0.497 0.176 1.207 -0.330 0.350 -0.821 RESID 86 (R): -1.999 0.200 1.512 -0.591 1.405 0.692 RESID 87 (L): -1.337 0.001 0.107 1.098 1.698 0.707 RESID 88 (N): 1.616 -0.010 -0.307 -0.417 0.457 -0.865 RESID 89 (E): -3.484 -0.867 -0.025 -0.546 -0.956 -0.798 RESID 90 (S): 2.923 -0.044 -0.600 0.533 0.363 -0.339 RESID 91 (L): -2.147 -0.326 0.178 -0.056 -0.798 0.668 RESID 92 (T): -0.318 -0.148 0.471 -0.033 -0.652 -0.790 RESID 93 (A): -1.051 0.330 1.697 0.669 -0.202 0.468 RESID 94 (V): -3.092 0.096 -0.106 -1.022 -0.312 0.673 RESID 95 (V): -6.329 0.370 0.853 -0.621 0.958 0.564 RESID 96 (C): 2.849 0.446 -1.405 -3.686 15.508 0.432 RESID 97 (G): 1.261 ----- -0.266 1.166 ----- -0.447 RESID 98 (K): -4.336 0.193 -0.380 -0.769 0.178 -0.068 RESID 99 (M): -2.360 0.293 1.798 -0.441 1.152 0.070 RESID 100 (K): 0.880 0.036 -0.020 -0.834 -0.710 0.545 RESID 101 (G): 2.637 ----- -0.826 0.130 ----- 0.806 RESID 102 (K): -1.162 0.479 0.003 -2.205 1.396 0.568 RESID 103 (G): 1.686 ----- -0.754 1.467 ----- 0.680 RESID 104 (S): -2.981 -0.085 0.318 0.305 -0.053 0.545 RESID 105 (C): -3.775 0.305 0.379 -2.973 13.613 0.945 RESID 106 (T): -6.293 0.659 1.773 -3.485 0.474 -0.442 RESID 107 (D): 2.682 -0.368 1.192 0.306 -2.745 -0.472 RESID 108 (G): -0.537 ----- 1.299 0.562 ----- 0.962 RESID 109 (E): -0.016 0.260 0.409 -1.620 0.609 0.013 RESID 110 (E): -6.437 -0.095 0.710 -0.537 0.055 0.368 RESID 111 (I): -1.865 0.120 2.049 0.007 1.902 -0.181 RESID 112 (F): -4.874 0.208 0.545 2.168 3.219 0.610 RESID 113 (R): -4.190 0.339 0.893 1.520 2.016 1.820 RESID 114 (G): -3.248 ----- -0.247 -1.403 ----- -0.054 RESID 115 (N): -1.299 -0.048 -0.311 -0.250 -0.572 0.018 RESID 116 (D): 1.128 -0.038 -0.711 1.548 1.666 0.188 RESID 117 (A): 2.284 0.187 -0.810 -0.286 1.820 0.637 RESID 118 (E): -0.232 -0.105 2.397 -1.037 -0.590 0.086 RESID 119 (C): 2.360 0.132 0.155 -1.090 12.990 0.531 RESID 120 (R): 1.720 -0.094 -1.164 0.573 0.778 0.032 RESID 121 (P): ----- -0.160 0.677 0.917 0.133 ----- RESID 122 (F): -0.736 -0.091 0.792 1.073 -2.475 -0.407 RESID 123 (T): 5.695 -0.448 -1.218 1.107 -0.296 0.233 DATA CS_STAT_INFO N RMS: 3.470 ppm Count: 113 Average Difference: 0.046 +/- 3.485 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 128 Average Difference: -0.013 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 1.155 ppm Count: 116 Average Difference: -0.187 +/- 1.145 ppm DATA CS_STAT_INFO CA RMS: 1.206 ppm Count: 117 Average Difference: -0.020 +/- 1.211 ppm DATA CS_STAT_INFO CB RMS: 3.044 ppm Count: 106 Average Difference: -0.712 +/- 2.973 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 113 Average Difference: -0.184 +/- 0.541 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 7 (R): N 122.494 122.494 120.975 1.519 RESID 7 (R): HA 4.350 4.350 4.342 0.008 RESID 7 (R): C 177.037 177.037 175.170 1.867 RESID 7 (R): CA 56.724 56.724 55.974 0.750 RESID 7 (R): CB 30.881 30.881 31.366 -0.485 RESID 7 (R): H 8.649 8.649 8.167 0.482 RESID 8 (S): N 117.535 117.535 118.025 -0.490 RESID 8 (S): HA 4.384 4.384 4.323 0.061 RESID 8 (S): C 174.613 174.613 174.755 -0.142 RESID 8 (S): CA 59.412 59.412 59.379 0.033 RESID 8 (S): CB 63.686 63.686 62.397 1.290 RESID 8 (S): H 8.522 8.522 8.295 0.227 RESID 9 (A): N 126.336 126.336 127.966 -1.630 RESID 9 (A): HA 4.465 4.465 4.490 -0.025 RESID 9 (A): C 178.349 178.349 178.652 -0.303 RESID 9 (A): CA 53.067 53.067 52.405 0.662 RESID 9 (A): CB 18.914 18.914 20.119 -1.205 RESID 9 (A): H 8.415 8.415 7.436 0.979 RESID 10 (N): N 121.438 121.438 118.369 3.069 RESID 10 (N): HA 4.686 4.686 4.753 -0.067 RESID 10 (N): C 175.571 175.571 175.752 -0.181 RESID 10 (N): CA 53.247 53.247 53.995 -0.747 RESID 10 (N): CB 39.125 39.125 37.147 1.978 RESID 10 (N): H 9.263 9.263 9.249 0.014 RESID 11 (L): N 125.021 125.021 120.457 4.564 RESID 11 (L): HA 3.621 3.621 2.948 0.673 RESID 11 (L): C 178.567 178.567 177.672 0.895 RESID 11 (L): CA 58.886 58.886 57.357 1.529 RESID 11 (L): CB 42.260 42.260 41.131 1.129 RESID 11 (L): H 8.560 8.560 7.891 0.669 RESID 12 (R): N 117.977 117.977 118.068 -0.091 RESID 12 (R): HA 4.134 4.134 4.174 -0.040 RESID 12 (R): C 179.350 179.350 178.348 1.002 RESID 12 (R): CA 60.347 60.347 57.729 2.618 RESID 12 (R): CB 29.691 29.691 28.736 0.955 RESID 12 (R): H 8.114 8.114 8.262 -0.148 RESID 13 (A): N 123.280 123.280 121.744 1.536 RESID 13 (A): HA 4.213 4.213 4.288 -0.075 RESID 13 (A): C 180.957 180.957 179.277 1.680 RESID 13 (A): CA 54.402 54.402 54.444 -0.042 RESID 13 (A): CB 17.869 17.869 18.364 -0.495 RESID 13 (A): H 7.871 7.871 7.881 -0.010 RESID 14 (A): N 122.111 122.111 121.264 0.847 RESID 14 (A): HA 3.705 3.705 3.948 -0.243 RESID 14 (A): C 178.578 178.578 178.794 -0.216 RESID 14 (A): CA 55.404 55.404 54.380 1.024 RESID 14 (A): CB 17.260 17.260 18.059 -0.799 RESID 14 (A): H 7.930 7.930 7.283 0.647 RESID 15 (H): N 118.502 118.502 117.506 0.996 RESID 15 (H): HA 3.776 3.776 4.169 -0.393 RESID 15 (H): C 176.304 176.304 177.324 -1.020 RESID 15 (H): CA 60.031 60.031 60.012 0.019 RESID 15 (H): CB 31.370 31.370 29.714 1.656 RESID 15 (H): H 8.422 8.422 8.756 -0.334 RESID 16 (A): N 120.116 120.116 119.753 0.363 RESID 16 (A): HA 3.854 3.854 4.322 -0.468 RESID 16 (A): C 180.644 180.644 178.828 1.816 RESID 16 (A): CA 55.471 55.471 53.881 1.590 RESID 16 (A): CB 17.802 17.802 18.733 -0.931 RESID 16 (A): H 7.980 7.980 7.733 0.247 RESID 17 (A): N 121.281 121.281 123.243 -1.962 RESID 17 (A): HA 4.176 4.176 4.053 0.123 RESID 17 (A): C 180.122 180.122 179.236 0.886 RESID 17 (A): CA 54.469 54.469 54.951 -0.482 RESID 17 (A): CB 20.140 20.140 18.521 1.619 RESID 17 (A): H 7.465 7.465 7.526 -0.061 RESID 18 (L): N 120.262 120.262 118.200 2.062 RESID 18 (L): HA 3.807 3.807 4.197 -0.390 RESID 18 (L): C 178.766 178.766 179.570 -0.804 RESID 18 (L): CA 58.744 58.744 57.404 1.340 RESID 18 (L): CB 40.711 40.711 39.940 0.771 RESID 18 (L): H 8.468 8.468 8.558 -0.090 RESID 19 (L): N 119.078 119.078 121.259 -2.181 RESID 19 (L): HA 3.862 3.862 4.195 -0.333 RESID 19 (L): C 179.517 179.517 178.478 1.039 RESID 19 (L): CA 58.009 58.009 58.588 -0.579 RESID 19 (L): CB 41.445 41.445 41.087 0.358 RESID 19 (L): H 8.029 8.029 7.532 0.497 RESID 20 (E): N 121.499 121.499 119.863 1.636 RESID 20 (E): HA 4.027 4.027 4.040 -0.013 RESID 20 (E): C 180.289 180.289 179.441 0.848 RESID 20 (E): CA 59.879 59.879 59.437 0.442 RESID 20 (E): CB 29.290 29.290 29.324 -0.034 RESID 20 (E): H 7.895 7.895 8.635 -0.740 RESID 21 (N): N 119.066 119.066 117.413 1.653 RESID 21 (N): HA 4.538 4.538 4.603 -0.065 RESID 21 (N): C 177.368 177.368 177.080 0.288 RESID 21 (N): CA 55.872 55.872 55.452 0.420 RESID 21 (N): CB 40.444 40.444 38.786 1.658 RESID 21 (N): H 8.373 8.373 8.492 -0.119 RESID 22 (A): N 125.274 125.274 123.601 1.673 RESID 22 (A): HA 3.773 3.773 4.001 -0.228 RESID 22 (A): C 179.402 179.402 179.553 -0.151 RESID 22 (A): CA 55.471 55.471 55.185 0.286 RESID 22 (A): CB 18.220 18.220 18.842 -0.622 RESID 22 (A): H 8.886 8.886 8.381 0.505 RESID 23 (R): N 119.945 119.945 117.410 2.535 RESID 23 (R): HA 4.197 4.197 4.112 0.085 RESID 23 (R): C 179.726 179.726 178.295 1.431 RESID 23 (R): CA 59.812 59.812 59.045 0.767 RESID 23 (R): CB 29.691 29.691 29.816 -0.125 RESID 23 (R): H 8.168 8.168 8.522 -0.354 RESID 24 (F): N 121.222 121.222 120.614 0.608 RESID 24 (F): HA 4.367 4.367 4.333 0.034 RESID 24 (F): C 177.410 177.410 177.789 -0.379 RESID 24 (F): CA 61.348 61.348 61.663 -0.315 RESID 24 (F): CB 37.906 37.906 39.057 -1.151 RESID 24 (F): H 7.658 7.658 7.768 -0.110 RESID 25 (M): N 120.355 120.355 117.734 2.621 RESID 25 (M): HA 4.300 4.300 4.485 -0.185 RESID 25 (M): C 179.371 179.371 178.268 1.103 RESID 25 (M): CA 55.939 55.939 56.622 -0.683 RESID 25 (M): CB 29.424 29.424 31.142 -1.718 RESID 25 (M): H 8.358 8.358 8.509 -0.151 RESID 26 (E): N 120.164 120.164 119.840 0.324 RESID 26 (E): HA 4.338 4.338 4.196 0.142 RESID 26 (E): C 179.934 179.934 179.499 0.435 RESID 26 (E): CA 60.053 60.053 59.573 0.480 RESID 26 (E): CB 29.484 29.484 29.148 0.335 RESID 26 (E): H 8.441 8.441 8.549 -0.108 RESID 27 (Q): N 121.309 121.309 118.098 3.211 RESID 27 (Q): HA 4.132 4.132 4.292 -0.160 RESID 27 (Q): C 178.307 178.307 178.206 0.101 RESID 27 (Q): CA 58.610 58.610 57.403 1.207 RESID 27 (Q): CB 28.088 28.088 28.951 -0.863 RESID 27 (Q): H 8.001 8.001 7.987 0.014 RESID 28 (F): N 124.569 124.569 122.369 2.200 RESID 28 (F): HA 3.814 3.814 4.158 -0.344 RESID 28 (F): C 177.717 177.717 177.541 0.176 RESID 28 (F): CA 62.192 62.192 61.341 0.851 RESID 28 (F): CB 39.343 39.343 39.141 0.202 RESID 28 (F): H 8.760 8.760 8.459 0.301 RESID 29 (Y): N 121.726 121.726 120.023 1.703 RESID 29 (Y): HA 3.795 3.795 3.890 -0.095 RESID 29 (Y): C 179.079 179.079 176.789 2.290 RESID 29 (Y): CA 60.948 60.948 60.806 0.142 RESID 29 (Y): CB 38.707 38.707 38.361 0.346 RESID 29 (Y): H 8.956 8.956 8.674 0.282 RESID 30 (A): N 121.142 121.142 119.803 1.339 RESID 30 (A): HA 4.048 4.048 4.156 -0.108 RESID 30 (A): C 174.781 174.781 178.395 -3.614 RESID 30 (A): CA 54.870 54.870 54.148 0.722 RESID 30 (A): CB 17.869 17.869 18.219 -0.350 RESID 30 (A): H 8.063 8.063 7.702 0.361 RESID 31 (K): N 114.745 114.745 116.022 -1.277 RESID 31 (K): HA 4.188 4.188 4.251 -0.063 RESID 31 (K): C 177.744 177.744 177.345 0.399 RESID 31 (K): CA 57.408 57.408 57.616 -0.208 RESID 31 (K): CB 33.175 33.175 33.490 -0.315 RESID 31 (K): H 7.172 7.172 7.890 -0.718 RESID 32 (K): N 117.388 117.388 116.960 0.428 RESID 32 (K): HA 4.113 4.113 4.216 -0.103 RESID 32 (K): C 177.747 177.747 176.538 1.209 RESID 32 (K): CA 55.805 55.805 56.157 -0.352 RESID 32 (K): CB 33.898 33.898 34.286 -0.388 RESID 32 (K): H 8.154 8.154 7.700 0.454 RESID 33 (G): N 109.017 109.017 106.573 2.444 RESID 33 (G): C 171.798 171.798 172.966 -1.168 RESID 33 (G): CA 44.651 44.651 44.040 0.611 RESID 33 (G): H 8.945 8.945 7.709 1.236 RESID 34 (S): N 110.165 110.165 113.714 -3.549 RESID 34 (S): HA 4.136 4.136 4.849 -0.713 RESID 34 (S): C 172.862 172.862 172.896 -0.034 RESID 34 (S): CA 56.673 56.673 57.280 -0.607 RESID 34 (S): CB 64.621 64.621 66.160 -1.540 RESID 34 (S): H 6.756 6.756 7.156 -0.400 RESID 35 (F): N 121.132 121.132 119.691 1.441 RESID 35 (F): HA 5.114 5.114 5.208 -0.094 RESID 35 (F): C 172.888 172.888 175.873 -2.985 RESID 35 (F): CA 59.260 59.260 59.123 0.137 RESID 35 (F): CB 40.488 40.488 41.205 -0.717 RESID 35 (F): H 9.403 9.403 8.946 0.457 RESID 36 (K): N 114.841 114.841 121.409 -6.568 RESID 36 (K): HA 4.384 4.384 4.613 -0.229 RESID 36 (K): C 177.118 177.118 175.709 1.409 RESID 36 (K): CA 56.272 56.272 55.589 0.683 RESID 36 (K): CB 33.097 33.097 34.278 -1.181 RESID 36 (K): H 8.536 8.536 8.078 0.458 RESID 37 (L): N 124.789 124.789 117.985 6.804 RESID 37 (L): HA 4.450 4.450 4.790 -0.340 RESID 37 (L): C 177.535 177.535 176.448 1.087 RESID 37 (L): CA 57.742 57.742 55.293 2.449 RESID 37 (L): CB 44.251 44.251 42.724 1.528 RESID 37 (L): H 8.503 8.503 8.430 0.073 RESID 38 (T): N 108.556 108.556 111.820 -3.264 RESID 38 (T): HA 4.619 4.619 4.507 0.112 RESID 38 (T): C 173.947 173.947 173.337 0.610 RESID 38 (T): CA 58.944 58.944 60.260 -1.315 RESID 38 (T): CB 71.818 71.818 70.537 1.282 RESID 38 (T): H 8.189 8.189 7.450 0.739 RESID 39 (S): N 110.757 110.757 116.389 -5.632 RESID 39 (S): HA 4.057 4.057 4.530 -0.473 RESID 39 (S): C 174.904 174.904 174.630 0.274 RESID 39 (S): CA 60.938 60.938 58.601 2.337 RESID 39 (S): CB 63.218 63.218 63.782 -0.564 RESID 39 (S): H 8.590 8.590 8.370 0.220 RESID 40 (T): N 129.807 129.807 113.165 16.642 RESID 40 (T): HA 4.453 4.453 3.832 0.621 RESID 40 (T): C 174.928 174.928 173.084 1.844 RESID 40 (T): CA 60.351 60.351 62.337 -1.986 RESID 40 (T): CB 69.910 69.910 66.957 2.953 RESID 40 (T): H 7.570 7.570 8.275 -0.705 RESID 41 (K): N 125.614 125.614 118.526 7.088 RESID 41 (K): HA 4.712 4.712 4.630 0.082 RESID 41 (K): C 174.907 174.907 174.367 0.540 RESID 41 (K): CA 55.738 55.738 54.368 1.370 RESID 41 (K): CB 37.042 37.042 35.337 1.705 RESID 41 (K): H 7.425 7.425 7.677 -0.252 RESID 42 (W): N 124.827 124.827 122.261 2.566 RESID 42 (W): HA 5.102 5.102 5.120 -0.018 RESID 42 (W): C 173.384 173.384 174.552 -1.168 RESID 42 (W): CA 54.402 54.402 53.320 1.082 RESID 42 (W): CB 29.891 29.891 30.184 -0.293 RESID 42 (W): H 8.590 8.590 8.602 -0.012 RESID 43 (P): HA 4.447 4.447 4.465 -0.018 RESID 43 (P): C 174.990 174.990 175.965 -0.975 RESID 43 (P): CA 62.551 62.551 63.000 -0.449 RESID 43 (P): CB 32.095 32.095 32.344 -0.249 RESID 44 (E): N 120.080 120.080 125.253 -5.173 RESID 44 (E): HA 3.965 3.965 4.098 -0.133 RESID 44 (E): C 175.699 175.699 175.700 -0.001 RESID 44 (E): CA 56.206 56.206 56.615 -0.409 RESID 44 (E): CB 29.582 29.582 30.726 -1.144 RESID 44 (E): H 8.134 8.134 8.481 -0.347 RESID 45 (L): N 125.972 125.972 124.131 1.841 RESID 45 (L): HA 3.963 3.963 4.628 -0.665 RESID 45 (L): C 176.242 176.242 174.885 1.357 RESID 45 (L): CA 51.731 51.731 52.598 -0.867 RESID 45 (L): CB 41.312 41.312 41.793 -0.481 RESID 45 (L): H 8.363 8.363 8.259 0.104 RESID 46 (P): HA 4.174 4.174 4.090 0.084 RESID 46 (P): C 177.702 177.702 175.936 1.766 RESID 46 (P): CA 63.820 63.820 63.484 0.336 RESID 46 (P): CB 31.561 31.561 31.794 -0.233 RESID 47 (V): N 119.474 119.474 118.666 0.808 RESID 47 (V): HA 4.235 4.235 3.935 0.300 RESID 47 (V): C 175.178 175.178 175.282 -0.104 RESID 47 (V): CA 62.016 62.016 62.495 -0.479 RESID 47 (V): CB 32.148 32.148 32.294 -0.145 RESID 47 (V): H 7.836 7.836 8.055 -0.219 RESID 48 (K): N 124.385 124.385 124.149 0.236 RESID 48 (K): HA 4.309 4.309 4.600 -0.291 RESID 48 (K): C 176.534 176.534 175.596 0.938 RESID 48 (K): CA 57.141 57.141 56.202 0.939 RESID 48 (K): CB 33.832 33.832 33.675 0.157 RESID 48 (K): H 8.638 8.638 8.360 0.278 RESID 49 (E): N 118.262 118.262 118.369 -0.107 RESID 49 (E): HA 5.231 5.231 4.566 0.665 RESID 49 (E): C 174.552 174.552 174.376 0.176 RESID 49 (E): CA 55.271 55.271 55.814 -0.543 RESID 49 (E): CB 33.297 33.297 31.685 1.612 RESID 49 (E): H 7.473 7.473 7.751 -0.278 RESID 50 (A): N 124.186 124.186 127.981 -3.795 RESID 50 (A): HA 4.451 4.451 4.636 -0.185 RESID 50 (A): C 177.890 177.890 177.605 0.285 RESID 50 (A): CA 53.133 53.133 51.528 1.605 RESID 50 (A): CB 23.613 23.613 20.235 3.378 RESID 50 (A): H 8.902 8.902 8.791 0.111 RESID 51 (G): N 109.041 109.041 105.255 3.786 RESID 51 (G): C 173.759 173.759 174.918 -1.159 RESID 51 (G): CA 47.657 47.657 46.645 1.012 RESID 51 (G): H 9.113 9.113 8.772 0.341 RESID 52 (G): N 104.272 104.272 105.194 -0.922 RESID 52 (G): C 174.156 174.156 173.001 1.155 RESID 52 (G): CA 45.520 45.520 45.101 0.419 RESID 52 (G): H 8.873 8.873 8.312 0.561 RESID 53 (F): N 120.324 120.324 119.671 0.653 RESID 53 (F): HA 5.157 5.157 5.277 -0.120 RESID 53 (F): C 175.574 175.574 174.209 1.365 RESID 53 (F): CA 56.940 56.940 55.458 1.482 RESID 53 (F): CB 41.379 41.379 43.163 -1.784 RESID 53 (F): H 8.278 8.278 7.599 0.679 RESID 54 (C): N 116.465 116.465 120.369 -3.904 RESID 54 (C): HA 5.660 5.660 4.757 0.903 RESID 54 (C): C 173.092 173.092 172.978 0.114 RESID 54 (C): CA 54.997 54.997 58.652 -3.655 RESID 54 (C): CB 44.496 44.496 28.643 15.853 RESID 54 (C): H 9.911 9.911 9.036 0.875 RESID 55 (I): N 119.910 119.910 125.787 -5.877 RESID 55 (I): HA 5.311 5.311 5.100 0.211 RESID 55 (I): C 175.366 175.366 175.319 0.047 RESID 55 (I): CA 60.480 60.480 59.868 0.612 RESID 55 (I): CB 40.699 40.699 41.542 -0.843 RESID 55 (I): H 7.971 7.971 8.640 -0.669 RESID 56 (R): N 122.445 122.445 121.350 1.095 RESID 56 (R): HA 4.621 4.621 4.701 -0.080 RESID 56 (R): C 174.948 174.948 174.185 0.763 RESID 56 (R): CA 53.467 53.467 54.264 -0.797 RESID 56 (R): CB 36.410 36.410 34.989 1.421 RESID 56 (R): H 8.927 8.927 8.147 0.780 RESID 57 (M): N 119.875 119.875 120.877 -1.002 RESID 57 (M): HA 4.574 4.574 4.412 0.162 RESID 57 (M): C 175.845 175.845 175.895 -0.050 RESID 57 (M): CA 55.204 55.204 56.017 -0.812 RESID 57 (M): CB 32.162 32.162 33.811 -1.649 RESID 57 (M): H 9.022 9.022 8.722 0.300 RESID 58 (S): N 114.338 114.338 116.376 -2.038 RESID 58 (S): HA 5.138 5.138 4.313 0.825 RESID 58 (S): C 175.866 175.866 175.163 0.703 RESID 58 (S): CA 56.084 56.084 59.403 -3.319 RESID 58 (S): CB 63.977 63.977 63.980 -0.003 RESID 58 (S): H 8.559 8.559 8.484 0.075 RESID 59 (G): N 116.880 116.880 108.463 8.417 RESID 59 (G): C 172.257 172.257 173.867 -1.610 RESID 59 (G): CA 43.702 43.702 44.966 -1.264 RESID 59 (G): H 8.919 8.919 7.922 0.997 RESID 60 (Q): N 121.745 121.745 119.087 2.658 RESID 60 (Q): HA 4.391 4.391 4.458 -0.067 RESID 60 (Q): C 177.222 177.222 176.956 0.266 RESID 60 (Q): CA 56.005 56.005 56.307 -0.302 RESID 60 (Q): CB 28.842 28.842 29.256 -0.414 RESID 60 (Q): H 8.575 8.575 8.325 0.250 RESID 61 (A): N 128.305 128.305 125.289 3.016 RESID 61 (A): HA 3.399 3.399 3.942 -0.543 RESID 61 (A): C 178.704 178.704 179.607 -0.903 RESID 61 (A): CA 55.289 55.289 54.807 0.482 RESID 61 (A): CB 15.932 15.932 17.814 -1.882 RESID 61 (A): H 8.576 8.576 8.347 0.229 RESID 62 (K): N 114.337 114.337 118.223 -3.886 RESID 62 (K): HA 4.176 4.176 4.214 -0.038 RESID 62 (K): C 177.327 177.327 177.486 -0.159 RESID 62 (K): CA 58.076 58.076 57.709 0.367 RESID 62 (K): CB 32.295 32.295 32.363 -0.068 RESID 62 (K): H 8.272 8.272 8.128 0.144 RESID 63 (G): N 107.059 107.059 109.382 -2.323 RESID 63 (G): C 173.759 173.759 172.874 0.885 RESID 63 (G): CA 44.785 44.785 44.367 0.418 RESID 63 (G): H 7.813 7.813 8.131 -0.318 RESID 64 (I): N 122.496 122.496 121.213 1.283 RESID 64 (I): HA 4.456 4.456 4.401 0.055 RESID 64 (I): C 176.033 176.033 176.458 -0.425 RESID 64 (I): CA 58.543 58.543 57.607 0.936 RESID 64 (I): CB 37.972 37.972 40.255 -2.283 RESID 64 (I): H 7.256 7.256 7.232 0.024 RESID 65 (L): N 128.858 128.858 123.535 5.323 RESID 65 (L): HA 4.253 4.253 4.222 0.031 RESID 65 (L): C 178.203 178.203 176.331 1.872 RESID 65 (L): CA 55.538 55.538 56.206 -0.668 RESID 65 (L): CB 42.536 42.536 42.275 0.261 RESID 65 (L): H 8.417 8.417 8.387 0.030 RESID 66 (E): N 119.109 119.109 121.079 -1.970 RESID 66 (E): HA 4.241 4.241 4.598 -0.357 RESID 66 (E): C 177.436 177.436 177.141 0.295 RESID 66 (E): CA 57.258 57.258 56.688 0.570 RESID 66 (E): CB 29.099 29.099 31.149 -2.050 RESID 66 (E): H 8.590 8.590 8.283 0.307 RESID 67 (G): N 108.490 108.490 112.567 -4.077 RESID 67 (G): C 173.551 173.551 173.348 0.203 RESID 67 (G): CA 46.121 46.121 46.513 -0.392 RESID 67 (G): H 9.498 9.498 8.977 0.521 RESID 68 (K): N 117.773 117.773 117.544 0.229 RESID 68 (K): HA 4.796 4.796 5.243 -0.447 RESID 68 (K): C 175.637 175.637 174.165 1.472 RESID 68 (K): CA 54.269 54.269 54.331 -0.062 RESID 68 (K): CB 35.702 35.702 35.592 0.110 RESID 68 (K): H 7.604 7.604 7.686 -0.082 RESID 69 (F): N 114.518 114.518 121.870 -7.352 RESID 69 (F): HA 4.472 4.472 4.543 -0.071 RESID 69 (F): C 172.591 172.591 173.533 -0.942 RESID 69 (F): CA 59.078 59.078 56.210 2.868 RESID 69 (F): CB 40.377 40.377 41.928 -1.551 RESID 69 (F): H 8.439 8.439 9.123 -0.684 RESID 70 (T): N 115.260 115.260 119.905 -4.645 RESID 70 (T): HA 4.602 4.602 3.708 0.894 RESID 70 (T): C 172.508 172.508 172.661 -0.153 RESID 70 (T): CA 62.484 62.484 60.748 1.736 RESID 70 (T): CB 71.367 71.367 71.092 0.275 RESID 70 (T): H 8.474 8.474 8.019 0.455 RESID 71 (L): N 128.144 128.144 126.806 1.338 RESID 71 (L): HA 4.508 4.508 4.720 -0.212 RESID 71 (L): CA 53.935 53.935 53.724 0.211 RESID 71 (L): CB 46.855 46.855 45.233 1.622 RESID 71 (L): H 9.284 9.284 7.749 1.535 RESID 72 (K): N 122.603 122.603 122.589 0.014 RESID 72 (K): HA 5.388 5.388 4.956 0.432 RESID 72 (K): C 171.972 171.972 175.032 -3.060 RESID 72 (K): CA 54.402 54.402 54.284 0.118 RESID 72 (K): CB 38.592 38.592 35.214 3.378 RESID 72 (K): H 9.123 9.123 7.908 1.215 RESID 73 (A): N 128.927 128.927 128.726 0.201 RESID 73 (A): HA 5.851 5.851 5.461 0.390 RESID 73 (A): C 175.324 175.324 175.627 -0.303 RESID 73 (A): CA 49.126 49.126 49.695 -0.569 RESID 73 (A): CB 21.476 21.476 22.332 -0.856 RESID 73 (A): H 9.178 9.178 8.943 0.235 RESID 74 (V): N 123.425 123.425 120.633 2.792 RESID 74 (V): HA 4.139 4.139 3.975 0.164 RESID 74 (V): C 173.425 173.425 174.686 -1.261 RESID 74 (V): CA 60.850 60.850 60.629 0.221 RESID 74 (V): CB 35.768 35.768 35.983 -0.215 RESID 74 (V): H 8.727 8.727 8.710 0.017 RESID 75 (A): N 130.762 130.762 128.821 1.941 RESID 75 (A): HA 3.658 3.658 3.486 0.172 RESID 75 (A): C 177.327 177.327 178.629 -1.302 RESID 75 (A): CA 53.200 53.200 52.110 1.090 RESID 75 (A): CB 19.606 19.606 18.580 1.026 RESID 75 (A): H 9.164 9.164 7.434 1.730 RESID 76 (L): N 119.175 119.175 124.011 -4.836 RESID 76 (L): HA 3.794 3.794 4.029 -0.235 RESID 76 (L): C 178.036 178.036 177.858 0.178 RESID 76 (L): CA 58.276 58.276 57.153 1.123 RESID 76 (L): CB 41.846 41.846 41.960 -0.114 RESID 76 (L): H 8.269 8.269 8.756 -0.487 RESID 77 (D): N 115.777 115.777 115.681 0.096 RESID 77 (D): HA 4.796 4.796 4.765 0.031 RESID 77 (D): C 176.012 176.012 176.901 -0.889 RESID 77 (D): CA 51.731 51.731 53.921 -2.190 RESID 77 (D): CB 40.176 40.176 40.195 -0.019 RESID 77 (D): H 7.715 7.715 8.047 -0.332 RESID 78 (R): N 122.846 122.846 119.225 3.621 RESID 78 (R): HA 4.083 4.083 4.117 -0.034 RESID 78 (R): C 177.869 177.869 176.916 0.953 RESID 78 (R): CA 57.408 57.408 58.388 -0.980 RESID 78 (R): CB 29.624 29.624 29.212 0.412 RESID 78 (R): H 8.408 8.408 7.358 1.050 RESID 79 (E): N 118.091 118.091 118.948 -0.857 RESID 79 (E): HA 4.019 4.019 4.039 -0.020 RESID 79 (E): C 177.930 177.930 177.086 0.844 RESID 79 (E): CA 58.324 58.324 58.359 -0.035 RESID 79 (E): CB 29.134 29.134 29.241 -0.107 RESID 79 (E): H 7.888 7.888 8.284 -0.396 RESID 80 (A): N 120.528 120.528 118.839 1.689 RESID 80 (A): HA 4.102 4.102 4.429 -0.327 RESID 80 (A): C 178.142 178.142 176.240 1.902 RESID 80 (A): CA 53.067 53.067 52.854 0.213 RESID 80 (A): CB 19.272 19.272 20.777 -1.505 RESID 80 (A): H 7.175 7.175 8.079 -0.904 RESID 81 (E): N 115.377 115.377 117.315 -1.938 RESID 81 (E): HA 4.762 4.762 4.867 -0.105 RESID 81 (E): C 171.047 171.047 174.968 -3.921 RESID 81 (E): CA 52.198 52.198 52.593 -0.394 RESID 81 (E): CB 30.693 30.693 29.354 1.339 RESID 81 (E): H 7.457 7.457 7.553 -0.096 RESID 82 (P): HA 4.697 4.697 4.185 0.512 RESID 82 (P): C 177.636 177.636 176.961 0.675 RESID 82 (P): CA 62.591 62.591 63.569 -0.978 RESID 82 (P): CB 32.832 32.832 32.045 0.787 RESID 83 (R): N 118.488 118.488 117.667 0.821 RESID 83 (R): HA 4.574 4.574 4.587 -0.013 RESID 83 (R): C 176.870 176.870 175.676 1.194 RESID 83 (R): CA 57.044 57.044 57.127 -0.083 RESID 83 (R): CB 31.176 31.176 30.743 0.433 RESID 83 (R): H 8.554 8.554 8.104 0.450 RESID 84 (V): N 111.376 111.376 118.692 -7.316 RESID 84 (V): HA 5.027 5.027 4.924 0.103 RESID 84 (V): C 174.302 174.302 174.177 0.125 RESID 84 (V): CA 58.543 58.543 59.927 -1.384 RESID 84 (V): CB 34.690 34.690 35.068 -0.378 RESID 84 (V): H 8.304 8.304 8.451 -0.147 RESID 85 (L): N 122.000 122.000 121.886 0.114 RESID 85 (L): HA 5.328 5.328 5.138 0.190 RESID 85 (L): C 175.491 175.491 174.096 1.395 RESID 85 (L): CA 52.866 52.866 53.264 -0.397 RESID 85 (L): CB 47.122 47.122 46.750 0.372 RESID 85 (L): H 8.095 8.095 8.579 -0.484 RESID 86 (R): N 119.409 119.409 121.369 -1.960 RESID 86 (R): HA 5.470 5.470 5.319 0.151 RESID 86 (R): C 174.928 174.928 173.340 1.588 RESID 86 (R): CA 54.202 54.202 54.783 -0.582 RESID 86 (R): CB 35.635 35.635 34.365 1.270 RESID 86 (R): H 8.851 8.851 8.219 0.632 RESID 87 (L): N 122.550 122.550 123.690 -1.140 RESID 87 (L): HA 5.074 5.074 5.073 0.001 RESID 87 (L): C 174.406 174.406 174.012 0.394 RESID 87 (L): CA 55.004 55.004 53.769 1.235 RESID 87 (L): CB 48.124 48.124 46.567 1.557 RESID 87 (L): H 8.798 8.798 7.981 0.817 RESID 88 (N): N 125.347 125.347 123.181 2.166 RESID 88 (N): HA 5.423 5.423 4.402 1.021 RESID 88 (N): C 176.576 176.576 176.735 -0.159 RESID 88 (N): CA 50.863 50.863 50.735 0.128 RESID 88 (N): CB 40.577 40.577 39.957 0.620 RESID 88 (N): H 7.376 7.376 8.344 -0.968 RESID 89 (E): N 114.953 114.953 119.057 -4.104 RESID 89 (E): HA 3.396 3.396 4.356 -0.960 RESID 89 (E): C 176.684 176.684 176.687 -0.003 RESID 89 (E): CA 58.540 58.540 58.904 -0.364 RESID 89 (E): CB 27.870 27.870 28.857 -0.987 RESID 89 (E): H 7.586 7.586 8.452 -0.866 RESID 90 (S): N 117.110 117.110 112.111 4.999 RESID 90 (S): HA 4.442 4.442 4.622 -0.180 RESID 90 (S): C 174.051 174.051 174.873 -0.822 RESID 90 (S): CA 58.895 58.895 57.472 1.423 RESID 90 (S): CB 63.886 63.886 64.409 -0.523 RESID 90 (S): H 7.385 7.385 7.700 -0.315 RESID 91 (L): N 116.559 116.559 119.351 -2.792 RESID 91 (L): HA 3.697 3.697 4.026 -0.329 RESID 91 (L): C 175.825 175.825 175.708 0.117 RESID 91 (L): CA 56.042 56.042 56.268 -0.226 RESID 91 (L): CB 37.705 37.705 38.847 -1.142 RESID 91 (L): H 8.704 8.704 8.276 0.428 RESID 92 (T): N 115.529 115.529 115.805 -0.276 RESID 92 (T): HA 4.254 4.254 4.375 -0.121 RESID 92 (T): C 173.425 173.425 172.915 0.510 RESID 92 (T): CA 62.617 62.617 63.019 -0.402 RESID 92 (T): CB 69.096 69.096 69.588 -0.492 RESID 92 (T): H 7.704 7.704 8.648 -0.944 RESID 93 (A): N 130.459 130.459 131.464 -1.005 RESID 93 (A): HA 5.687 5.687 5.409 0.278 RESID 93 (A): C 177.201 177.201 175.382 1.819 RESID 93 (A): CA 50.262 50.262 49.502 0.760 RESID 93 (A): CB 21.810 21.810 22.378 -0.568 RESID 93 (A): H 9.002 9.002 8.499 0.503 RESID 94 (V): N 117.872 117.872 120.345 -2.473 RESID 94 (V): HA 4.904 4.904 4.827 0.077 RESID 94 (V): C 173.613 173.613 173.660 -0.047 RESID 94 (V): CA 59.679 59.679 60.629 -0.950 RESID 94 (V): CB 36.036 36.036 36.363 -0.327 RESID 94 (V): H 8.833 8.833 8.207 0.626 RESID 95 (V): N 121.842 121.842 128.008 -6.166 RESID 95 (V): HA 5.253 5.253 4.821 0.432 RESID 95 (V): C 174.552 174.552 173.632 0.920 RESID 95 (V): CA 57.942 57.942 58.575 -0.633 RESID 95 (V): CB 34.900 34.900 33.877 1.023 RESID 95 (V): H 9.286 9.286 8.719 0.567 RESID 96 (C): N 126.839 126.839 124.259 2.580 RESID 96 (C): HA 5.423 5.423 4.919 0.504 RESID 96 (C): C 174.135 174.135 175.442 -1.307 RESID 96 (C): CA 54.269 54.269 58.030 -3.761 RESID 96 (C): CB 46.455 46.455 30.822 15.633 RESID 96 (C): H 9.452 9.452 8.930 0.522 RESID 97 (G): N 109.718 109.718 108.519 1.199 RESID 97 (G): C 172.639 172.639 172.880 -0.241 RESID 97 (G): CA 46.388 46.388 45.099 1.289 RESID 97 (G): H 8.355 8.355 8.756 -0.401 RESID 98 (K): N 114.844 114.844 119.391 -4.547 RESID 98 (K): HA 4.744 4.744 4.567 0.177 RESID 98 (K): C 174.051 174.051 174.528 -0.477 RESID 98 (K): CA 54.336 54.336 54.965 -0.629 RESID 98 (K): CB 35.528 35.528 36.253 -0.725 RESID 98 (K): H 7.632 7.632 7.667 -0.035 RESID 99 (M): N 124.801 124.801 127.523 -2.722 RESID 99 (M): HA 5.017 5.017 4.733 0.284 RESID 99 (M): C 176.337 176.337 174.583 1.754 RESID 99 (M): CA 54.803 54.803 54.997 -0.194 RESID 99 (M): CB 34.646 34.646 33.875 0.771 RESID 99 (M): H 8.759 8.759 8.758 0.000 RESID 100 (K): N 126.252 126.252 124.729 1.523 RESID 100 (K): HA 4.376 4.376 4.419 -0.043 RESID 100 (K): C 177.222 177.222 177.416 -0.194 RESID 100 (K): CA 56.455 56.455 57.260 -0.805 RESID 100 (K): CB 32.429 32.429 33.212 -0.783 RESID 100 (K): H 8.602 8.602 8.178 0.424 RESID 101 (G): N 108.944 108.944 106.454 2.490 RESID 101 (G): C 173.613 173.613 174.102 -0.489 RESID 101 (G): CA 44.585 44.585 44.648 -0.063 RESID 101 (G): H 8.385 8.385 7.828 0.557 RESID 102 (K): N 118.594 118.594 120.342 -1.748 RESID 102 (K): HA 4.414 4.414 4.246 0.168 RESID 102 (K): C 176.867 176.867 175.794 1.073 RESID 102 (K): CA 55.872 55.872 57.533 -1.661 RESID 102 (K): CB 33.023 33.023 31.728 1.295 RESID 102 (K): H 8.436 8.436 8.241 0.195 RESID 103 (G): N 110.581 110.581 107.850 2.731 RESID 103 (G): C 171.631 171.631 172.913 -1.282 RESID 103 (G): CA 45.920 45.920 44.019 1.901 RESID 103 (G): H 8.443 8.443 8.404 0.039 RESID 104 (S): N 113.710 113.710 116.788 -3.078 RESID 104 (S): HA 4.697 4.697 4.628 0.069 RESID 104 (S): C 174.680 174.680 173.950 0.730 RESID 104 (S): CA 57.331 57.331 57.160 0.171 RESID 104 (S): CB 66.178 66.178 65.935 0.243 RESID 104 (S): H 8.535 8.535 8.109 0.426 RESID 105 (C): N 118.835 118.835 121.681 -2.846 RESID 105 (C): HA 4.612 4.612 4.400 0.212 RESID 105 (C): C 176.502 176.502 175.667 0.835 RESID 105 (C): CA 57.136 57.136 60.385 -3.248 RESID 105 (C): CB 40.412 40.412 27.462 12.950 RESID 105 (C): H 10.009 10.009 9.120 0.889 RESID 106 (T): N 107.957 107.957 110.942 -2.985 RESID 106 (T): HA 4.574 4.574 4.040 0.534 RESID 106 (T): C 175.178 175.178 173.311 1.867 RESID 106 (T): CA 61.014 61.014 64.189 -3.175 RESID 106 (T): CB 68.495 68.495 67.478 1.017 RESID 106 (T): H 8.030 8.030 8.791 -0.761 RESID 107 (D): N 120.763 120.763 120.594 0.169 RESID 107 (D): HA 4.320 4.320 4.729 -0.409 RESID 107 (D): C 177.264 177.264 176.473 0.791 RESID 107 (D): CA 55.004 55.004 54.949 0.055 RESID 107 (D): CB 40.844 40.844 43.777 -2.933 RESID 107 (D): H 7.531 7.531 7.931 -0.400 RESID 108 (G): N 108.602 108.602 109.791 -1.189 RESID 108 (G): C 174.698 174.698 173.292 1.406 RESID 108 (G): CA 45.653 45.653 44.928 0.725 RESID 108 (G): H 8.591 8.591 7.619 0.972 RESID 109 (E): N 120.191 120.191 120.611 -0.420 RESID 109 (E): HA 4.452 4.452 4.153 0.299 RESID 109 (E): C 176.472 176.472 175.788 0.684 RESID 109 (E): CA 55.678 55.678 57.287 -1.609 RESID 109 (E): CB 30.884 30.884 30.497 0.387 RESID 109 (E): H 8.292 8.292 8.309 -0.017 RESID 110 (E): N 116.857 116.857 118.126 -1.269 RESID 110 (E): HA 4.216 4.216 4.200 0.016 RESID 110 (E): C 176.381 176.381 174.716 1.665 RESID 110 (E): CA 57.136 57.136 56.889 0.247 RESID 110 (E): CB 31.273 31.273 30.759 0.514 RESID 110 (E): H 9.028 9.028 8.632 0.396 RESID 111 (I): N 109.164 109.164 112.460 -3.296 RESID 111 (I): HA 4.835 4.835 4.792 0.043 RESID 111 (I): C 176.868 176.868 173.453 3.415 RESID 111 (I): CA 59.142 59.142 59.592 -0.450 RESID 111 (I): CB 43.115 43.115 41.811 1.304 RESID 111 (I): H 7.022 7.022 7.160 -0.138 RESID 112 (F): N 118.509 118.509 122.263 -3.754 RESID 112 (F): HA 5.112 5.112 4.921 0.191 RESID 112 (F): C 174.171 174.171 173.369 0.802 RESID 112 (F): CA 57.791 57.791 55.492 2.299 RESID 112 (F): CB 42.859 42.859 39.231 3.628 RESID 112 (F): H 8.605 8.605 7.979 0.626 RESID 113 (R): N 119.908 119.908 122.481 -2.573 RESID 113 (R): HA 4.772 4.772 4.506 0.266 RESID 113 (R): C 176.930 176.930 174.692 2.238 RESID 113 (R): CA 55.404 55.404 55.007 0.397 RESID 113 (R): CB 33.431 33.431 32.950 0.481 RESID 113 (R): H 9.352 9.352 7.580 1.772 RESID 114 (G): N 109.477 109.477 112.318 -2.841 RESID 114 (G): C 173.738 173.738 172.849 0.889 RESID 114 (G): CA 44.451 44.451 45.057 -0.606 RESID 114 (G): H 8.467 8.467 8.620 -0.153 RESID 115 (N): N 119.193 119.193 120.594 -1.401 RESID 115 (N): HA 4.734 4.734 4.984 -0.250 RESID 115 (N): C 173.530 173.530 173.075 0.455 RESID 115 (N): CA 52.733 52.733 52.833 -0.100 RESID 115 (N): CB 39.642 39.642 41.908 -2.266 RESID 115 (N): H 8.523 8.523 8.533 -0.010 RESID 116 (D): N 120.602 120.602 120.186 0.416 RESID 116 (D): HA 5.083 5.083 5.336 -0.253 RESID 116 (D): C 174.030 174.030 174.546 -0.516 RESID 116 (D): CA 54.269 54.269 52.439 1.830 RESID 116 (D): CB 43.983 43.983 43.996 -0.013 RESID 116 (D): H 8.098 8.098 8.368 -0.270 RESID 117 (A): N 123.146 123.146 120.735 2.411 RESID 117 (A): HA 4.716 4.716 4.560 0.156 RESID 117 (A): C 175.345 175.345 176.236 -0.891 RESID 117 (A): CA 50.462 50.462 50.607 -0.145 RESID 117 (A): CB 23.145 23.145 21.290 1.855 RESID 117 (A): H 8.979 8.979 8.471 0.508 RESID 118 (E): N 115.917 115.917 115.988 -0.071 RESID 118 (E): HA 3.895 3.895 3.996 -0.101 RESID 118 (E): C 177.181 177.181 174.794 2.387 RESID 118 (E): CA 56.358 56.358 57.388 -1.030 RESID 118 (E): CB 26.752 26.752 27.285 -0.533 RESID 118 (E): H 8.829 8.829 8.737 0.092 RESID 119 (C): N 119.476 119.476 116.963 2.513 RESID 119 (C): HA 5.470 5.470 5.355 0.115 RESID 119 (C): C 174.738 174.738 174.609 0.129 RESID 119 (C): CA 56.164 56.164 57.191 -1.027 RESID 119 (C): CB 44.458 44.458 31.405 13.053 RESID 119 (C): H 8.671 8.671 8.139 0.532 RESID 120 (R): N 123.444 123.444 121.793 1.651 RESID 120 (R): HA 4.925 4.925 5.018 -0.093 RESID 120 (R): C 172.028 172.028 173.209 -1.181 RESID 120 (R): CA 53.668 53.668 53.058 0.610 RESID 120 (R): CB 31.561 31.561 30.756 0.805 RESID 120 (R): H 9.238 9.238 9.185 0.053 RESID 121 (P): HA 4.546 4.546 4.613 -0.067 RESID 121 (P): C 176.138 176.138 175.468 0.670 RESID 121 (P): CA 64.020 64.020 63.116 0.904 RESID 121 (P): CB 32.162 32.162 31.997 0.165 RESID 122 (F): N 124.392 124.392 125.540 -1.148 RESID 122 (F): HA 4.706 4.706 4.776 -0.070 RESID 122 (F): C 175.032 175.032 174.310 0.722 RESID 122 (F): CA 57.408 57.408 56.194 1.214 RESID 122 (F): CB 40.377 40.377 42.730 -2.353 RESID 122 (F): H 8.335 8.335 8.740 -0.405 RESID 123 (T): N 118.912 118.912 115.232 3.680 RESID 123 (T): HA 4.140 4.140 4.575 -0.435 RESID 123 (T): C 173.071 173.071 173.522 -0.451 RESID 123 (T): CA 60.948 60.948 59.898 1.050 RESID 123 (T): CB 69.430 69.430 70.394 -0.964 RESID 123 (T): H 8.146 8.146 7.901 0.245 N HA C CA CB H RESID 8 (S): -0.490 0.061 -0.142 0.033 1.290 0.227 RESID 9 (A): -1.630 -0.025 -0.303 0.662 -1.205 0.979 RESID 10 (N): 3.069 -0.067 -0.181 -0.747 1.978 0.014 RESID 11 (L): 4.564 0.673 0.895 1.529 1.129 0.669 RESID 12 (R): -0.091 -0.040 1.002 2.618 0.955 -0.148 RESID 13 (A): 1.536 -0.075 1.680 -0.042 -0.495 -0.010 RESID 14 (A): 0.847 -0.243 -0.216 1.024 -0.799 0.647 RESID 15 (H): 0.996 -0.393 -1.020 0.019 1.656 -0.334 RESID 16 (A): 0.363 -0.468 1.816 1.590 -0.931 0.247 RESID 17 (A): -1.962 0.123 0.886 -0.482 1.619 -0.061 RESID 18 (L): 2.062 -0.390 -0.804 1.340 0.771 -0.090 RESID 19 (L): -2.181 -0.333 1.039 -0.579 0.358 0.497 RESID 20 (E): 1.636 -0.013 0.848 0.442 -0.034 -0.740 RESID 21 (N): 1.653 -0.065 0.288 0.420 1.658 -0.119 RESID 22 (A): 1.673 -0.228 -0.151 0.286 -0.622 0.505 RESID 23 (R): 2.535 0.085 1.431 0.767 -0.125 -0.354 RESID 24 (F): 0.608 0.034 -0.379 -0.315 -1.151 -0.110 RESID 25 (M): 2.621 -0.185 1.103 -0.683 -1.718 -0.151 RESID 26 (E): 0.324 0.142 0.435 0.480 0.335 -0.108 RESID 27 (Q): 3.211 -0.160 0.101 1.207 -0.863 0.014 RESID 28 (F): 2.200 -0.344 0.176 0.851 0.202 0.301 RESID 29 (Y): 1.703 -0.095 2.290 0.142 0.346 0.282 RESID 30 (A): 1.339 -0.108 -3.614 0.722 -0.350 0.361 RESID 31 (K): -1.277 -0.063 0.399 -0.208 -0.315 -0.718 RESID 32 (K): 0.428 -0.103 1.209 -0.352 -0.388 0.454 RESID 33 (G): 2.444 ----- -1.168 0.611 ----- 1.236 RESID 34 (S): -3.549 -0.713 -0.034 -0.607 -1.540 -0.400 RESID 35 (F): 1.441 -0.094 -2.985 0.137 -0.717 0.457 RESID 36 (K): -6.568 -0.229 1.409 0.683 -1.181 0.458 RESID 37 (L): 6.804 -0.340 1.087 2.449 1.528 0.073 RESID 38 (T): -3.264 0.112 0.610 -1.315 1.282 0.739 RESID 39 (S): -5.632 -0.473 0.274 2.337 -0.564 0.220 RESID 40 (T): 16.642 0.621 1.844 -1.986 2.953 -0.705 RESID 41 (K): 7.088 0.082 0.540 1.370 1.705 -0.252 RESID 42 (W): 2.566 -0.018 -1.168 1.082 -0.293 -0.012 RESID 43 (P): ----- -0.018 -0.975 -0.449 -0.249 ----- RESID 44 (E): -5.173 -0.133 -0.001 -0.409 -1.144 -0.347 RESID 45 (L): 1.841 -0.665 1.357 -0.867 -0.481 0.104 RESID 46 (P): ----- 0.084 1.766 0.336 -0.233 ----- RESID 47 (V): 0.808 0.300 -0.104 -0.479 -0.145 -0.219 RESID 48 (K): 0.236 -0.291 0.938 0.939 0.157 0.278 RESID 49 (E): -0.107 0.665 0.176 -0.543 1.612 -0.278 RESID 50 (A): -3.795 -0.185 0.285 1.605 3.378 0.111 RESID 51 (G): 3.786 ----- -1.159 1.012 ----- 0.341 RESID 52 (G): -0.922 ----- 1.155 0.419 ----- 0.561 RESID 53 (F): 0.653 -0.120 1.365 1.482 -1.784 0.679 RESID 54 (C): -3.904 0.903 0.114 -3.655 15.853 0.875 RESID 55 (I): -5.877 0.211 0.047 0.612 -0.843 -0.669 RESID 56 (R): 1.095 -0.080 0.763 -0.797 1.421 0.780 RESID 57 (M): -1.002 0.162 -0.050 -0.812 -1.649 0.300 RESID 58 (S): -2.038 0.825 0.703 -3.319 -0.003 0.075 RESID 59 (G): 8.417 ----- -1.610 -1.264 ----- 0.997 RESID 60 (Q): 2.658 -0.067 0.266 -0.302 -0.414 0.250 RESID 61 (A): 3.016 -0.543 -0.903 0.482 -1.882 0.229 RESID 62 (K): -3.886 -0.038 -0.159 0.367 -0.068 0.144 RESID 63 (G): -2.323 ----- 0.885 0.418 ----- -0.318 RESID 64 (I): 1.283 0.055 -0.425 0.936 -2.283 0.024 RESID 65 (L): 5.323 0.031 1.872 -0.668 0.261 0.030 RESID 66 (E): -1.970 -0.357 0.295 0.570 -2.050 0.307 RESID 67 (G): -4.077 ----- 0.203 -0.392 ----- 0.521 RESID 68 (K): 0.229 -0.447 1.472 -0.062 0.110 -0.082 RESID 69 (F): -7.352 -0.071 -0.942 2.868 -1.551 -0.684 RESID 70 (T): -4.645 0.894 -0.153 1.736 0.275 0.455 RESID 71 (L): 1.338 -0.212 ----- 0.211 1.622 1.535 RESID 72 (K): 0.014 0.432 -3.060 0.118 3.378 1.215 RESID 73 (A): 0.201 0.390 -0.303 -0.569 -0.856 0.235 RESID 74 (V): 2.792 0.164 -1.261 0.221 -0.215 0.017 RESID 75 (A): 1.941 0.172 -1.302 1.090 1.026 1.730 RESID 76 (L): -4.836 -0.235 0.178 1.123 -0.114 -0.487 RESID 77 (D): 0.096 0.031 -0.889 -2.190 -0.019 -0.332 RESID 78 (R): 3.621 -0.034 0.953 -0.980 0.412 1.050 RESID 79 (E): -0.857 -0.020 0.844 -0.035 -0.107 -0.396 RESID 80 (A): 1.689 -0.327 1.902 0.213 -1.505 -0.904 RESID 81 (E): -1.938 -0.105 -3.921 -0.394 1.339 -0.096 RESID 82 (P): ----- 0.512 0.675 -0.978 0.787 ----- RESID 83 (R): 0.821 -0.013 1.194 -0.083 0.433 0.450 RESID 84 (V): -7.316 0.103 0.125 -1.384 -0.378 -0.147 RESID 85 (L): 0.114 0.190 1.395 -0.397 0.372 -0.484 RESID 86 (R): -1.960 0.151 1.588 -0.582 1.270 0.632 RESID 87 (L): -1.140 0.001 0.394 1.235 1.557 0.817 RESID 88 (N): 2.166 1.021 -0.159 0.128 0.620 -0.968 RESID 89 (E): -4.104 -0.960 -0.003 -0.364 -0.987 -0.866 RESID 90 (S): 4.999 -0.180 -0.822 1.423 -0.523 -0.315 RESID 91 (L): -2.792 -0.329 0.117 -0.226 -1.142 0.428 RESID 92 (T): -0.276 -0.121 0.510 -0.402 -0.492 -0.944 RESID 93 (A): -1.005 0.278 1.819 0.760 -0.568 0.503 RESID 94 (V): -2.473 0.077 -0.047 -0.950 -0.327 0.626 RESID 95 (V): -6.166 0.432 0.920 -0.633 1.023 0.567 RESID 96 (C): 2.580 0.504 -1.307 -3.761 15.633 0.522 RESID 97 (G): 1.199 ----- -0.241 1.289 ----- -0.401 RESID 98 (K): -4.547 0.177 -0.477 -0.629 -0.725 -0.035 RESID 99 (M): -2.722 0.284 1.754 -0.194 0.771 0.000 RESID 100 (K): 1.523 -0.043 -0.194 -0.805 -0.783 0.424 RESID 101 (G): 2.490 ----- -0.489 -0.063 ----- 0.557 RESID 102 (K): -1.748 0.168 1.073 -1.661 1.295 0.195 RESID 103 (G): 2.731 ----- -1.282 1.901 ----- 0.039 RESID 104 (S): -3.078 0.069 0.730 0.171 0.243 0.426 RESID 105 (C): -2.846 0.212 0.835 -3.248 12.950 0.889 RESID 106 (T): -2.985 0.534 1.867 -3.175 1.017 -0.761 RESID 107 (D): 0.169 -0.409 0.791 0.055 -2.933 -0.400 RESID 108 (G): -1.189 ----- 1.406 0.725 ----- 0.972 RESID 109 (E): -0.420 0.299 0.684 -1.609 0.387 -0.017 RESID 110 (E): -1.269 0.016 1.665 0.247 0.514 0.396 RESID 111 (I): -3.296 0.043 3.415 -0.450 1.304 -0.138 RESID 112 (F): -3.754 0.191 0.802 2.299 3.628 0.626 RESID 113 (R): -2.573 0.266 2.238 0.397 0.481 1.772 RESID 114 (G): -2.841 ----- 0.889 -0.606 ----- -0.153 RESID 115 (N): -1.401 -0.250 0.455 -0.100 -2.266 -0.010 RESID 116 (D): 0.416 -0.253 -0.516 1.830 -0.013 -0.270 RESID 117 (A): 2.411 0.156 -0.891 -0.145 1.855 0.508 RESID 118 (E): -0.071 -0.101 2.387 -1.030 -0.533 0.092 RESID 119 (C): 2.513 0.115 0.129 -1.027 13.053 0.532 RESID 120 (R): 1.651 -0.093 -1.181 0.610 0.805 0.053 RESID 121 (P): ----- -0.067 0.670 0.904 0.165 ----- RESID 122 (F): -1.148 -0.070 0.722 1.214 -2.353 -0.405 RESID 123 (T): 3.680 -0.435 -0.451 1.050 -0.964 0.245 DATA CS_STAT_INFO N RMS: 3.399 ppm Count: 113 Average Difference: 0.019 +/- 3.414 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 128 Average Difference: -0.018 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.226 ppm Count: 116 Average Difference: -0.298 +/- 1.195 ppm DATA CS_STAT_INFO CA RMS: 1.217 ppm Count: 117 Average Difference: -0.056 +/- 1.220 ppm DATA CS_STAT_INFO CB RMS: 3.063 ppm Count: 106 Average Difference: -0.608 +/- 3.017 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 113 Average Difference: -0.164 +/- 0.544 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 7 (R): N 122.494 122.494 121.081 1.413 RESID 7 (R): HA 4.350 4.350 4.381 -0.031 RESID 7 (R): C 177.037 177.037 175.158 1.879 RESID 7 (R): CA 56.724 56.724 55.512 1.212 RESID 7 (R): CB 30.881 30.881 31.095 -0.214 RESID 7 (R): H 8.649 8.649 7.944 0.705 RESID 8 (S): N 117.535 117.535 115.802 1.733 RESID 8 (S): HA 4.384 4.384 4.255 0.129 RESID 8 (S): C 174.613 174.613 174.445 0.168 RESID 8 (S): CA 59.412 59.412 58.019 1.393 RESID 8 (S): CB 63.686 63.686 62.261 1.425 RESID 8 (S): H 8.522 8.522 7.611 0.911 RESID 9 (A): N 126.336 126.336 128.277 -1.941 RESID 9 (A): HA 4.465 4.465 4.492 -0.027 RESID 9 (A): C 178.349 178.349 178.655 -0.306 RESID 9 (A): CA 53.067 53.067 52.494 0.573 RESID 9 (A): CB 18.914 18.914 19.944 -1.030 RESID 9 (A): H 8.415 8.415 8.159 0.256 RESID 10 (N): N 121.438 121.438 118.403 3.035 RESID 10 (N): HA 4.686 4.686 4.732 -0.046 RESID 10 (N): C 175.571 175.571 175.749 -0.178 RESID 10 (N): CA 53.247 53.247 53.495 -0.248 RESID 10 (N): CB 39.125 39.125 37.335 1.790 RESID 10 (N): H 9.263 9.263 9.257 0.006 RESID 11 (L): N 125.021 125.021 120.708 4.313 RESID 11 (L): HA 3.621 3.621 2.916 0.705 RESID 11 (L): C 178.567 178.567 177.747 0.820 RESID 11 (L): CA 58.886 58.886 57.309 1.577 RESID 11 (L): CB 42.260 42.260 41.119 1.141 RESID 11 (L): H 8.560 8.560 7.854 0.706 RESID 12 (R): N 117.977 117.977 118.091 -0.114 RESID 12 (R): HA 4.134 4.134 4.159 -0.025 RESID 12 (R): C 179.350 179.350 178.367 0.983 RESID 12 (R): CA 60.347 60.347 57.797 2.550 RESID 12 (R): CB 29.691 29.691 28.760 0.931 RESID 12 (R): H 8.114 8.114 8.220 -0.106 RESID 13 (A): N 123.280 123.280 121.708 1.572 RESID 13 (A): HA 4.213 4.213 4.284 -0.071 RESID 13 (A): C 180.957 180.957 179.303 1.654 RESID 13 (A): CA 54.402 54.402 54.425 -0.023 RESID 13 (A): CB 17.869 17.869 18.345 -0.476 RESID 13 (A): H 7.871 7.871 7.901 -0.030 RESID 14 (A): N 122.111 122.111 121.115 0.996 RESID 14 (A): HA 3.705 3.705 4.066 -0.361 RESID 14 (A): C 178.578 178.578 179.209 -0.631 RESID 14 (A): CA 55.404 55.404 54.624 0.780 RESID 14 (A): CB 17.260 17.260 17.924 -0.664 RESID 14 (A): H 7.930 7.930 7.360 0.570 RESID 15 (H): N 118.502 118.502 117.781 0.721 RESID 15 (H): HA 3.776 3.776 4.210 -0.434 RESID 15 (H): C 176.304 176.304 176.892 -0.588 RESID 15 (H): CA 60.031 60.031 59.993 0.038 RESID 15 (H): CB 31.370 31.370 29.630 1.740 RESID 15 (H): H 8.422 8.422 8.764 -0.342 RESID 16 (A): N 120.116 120.116 119.558 0.558 RESID 16 (A): HA 3.854 3.854 4.329 -0.475 RESID 16 (A): C 180.644 180.644 178.721 1.923 RESID 16 (A): CA 55.471 55.471 53.777 1.694 RESID 16 (A): CB 17.802 17.802 18.843 -1.041 RESID 16 (A): H 7.980 7.980 7.772 0.208 RESID 17 (A): N 121.281 121.281 123.161 -1.880 RESID 17 (A): HA 4.176 4.176 4.063 0.113 RESID 17 (A): C 180.122 180.122 179.138 0.984 RESID 17 (A): CA 54.469 54.469 54.858 -0.389 RESID 17 (A): CB 20.140 20.140 18.574 1.566 RESID 17 (A): H 7.465 7.465 7.484 -0.019 RESID 18 (L): N 120.262 120.262 118.283 1.979 RESID 18 (L): HA 3.807 3.807 4.086 -0.279 RESID 18 (L): C 178.766 178.766 179.379 -0.613 RESID 18 (L): CA 58.744 58.744 57.399 1.345 RESID 18 (L): CB 40.711 40.711 39.910 0.801 RESID 18 (L): H 8.468 8.468 8.527 -0.059 RESID 19 (L): N 119.078 119.078 121.276 -2.198 RESID 19 (L): HA 3.862 3.862 4.172 -0.310 RESID 19 (L): C 179.517 179.517 178.320 1.197 RESID 19 (L): CA 58.009 58.009 58.346 -0.338 RESID 19 (L): CB 41.445 41.445 41.143 0.302 RESID 19 (L): H 8.029 8.029 7.539 0.490 RESID 20 (E): N 121.499 121.499 119.832 1.667 RESID 20 (E): HA 4.027 4.027 3.989 0.038 RESID 20 (E): C 180.289 180.289 178.863 1.426 RESID 20 (E): CA 59.879 59.879 59.788 0.091 RESID 20 (E): CB 29.290 29.290 29.486 -0.196 RESID 20 (E): H 7.895 7.895 8.697 -0.802 RESID 21 (N): N 119.066 119.066 118.239 0.827 RESID 21 (N): HA 4.538 4.538 4.702 -0.164 RESID 21 (N): C 177.368 177.368 176.938 0.430 RESID 21 (N): CA 55.872 55.872 56.084 -0.211 RESID 21 (N): CB 40.444 40.444 38.949 1.495 RESID 21 (N): H 8.373 8.373 8.386 -0.013 RESID 22 (A): N 125.274 125.274 124.183 1.091 RESID 22 (A): HA 3.773 3.773 4.088 -0.315 RESID 22 (A): C 179.402 179.402 179.999 -0.597 RESID 22 (A): CA 55.471 55.471 55.262 0.209 RESID 22 (A): CB 18.220 18.220 18.712 -0.492 RESID 22 (A): H 8.886 8.886 8.513 0.373 RESID 23 (R): N 119.945 119.945 117.090 2.855 RESID 23 (R): HA 4.197 4.197 4.169 0.028 RESID 23 (R): C 179.726 179.726 178.277 1.449 RESID 23 (R): CA 59.812 59.812 59.085 0.727 RESID 23 (R): CB 29.691 29.691 29.859 -0.168 RESID 23 (R): H 8.168 8.168 8.457 -0.289 RESID 24 (F): N 121.222 121.222 120.254 0.968 RESID 24 (F): HA 4.367 4.367 4.491 -0.124 RESID 24 (F): C 177.410 177.410 177.916 -0.506 RESID 24 (F): CA 61.348 61.348 61.638 -0.290 RESID 24 (F): CB 37.906 37.906 39.011 -1.105 RESID 24 (F): H 7.658 7.658 7.698 -0.040 RESID 25 (M): N 120.355 120.355 118.098 2.257 RESID 25 (M): HA 4.300 4.300 4.583 -0.283 RESID 25 (M): C 179.371 179.371 178.124 1.247 RESID 25 (M): CA 55.939 55.939 55.703 0.236 RESID 25 (M): CB 29.424 29.424 31.429 -2.005 RESID 25 (M): H 8.358 8.358 9.093 -0.735 RESID 26 (E): N 120.164 120.164 119.833 0.331 RESID 26 (E): HA 4.338 4.338 4.344 -0.006 RESID 26 (E): C 179.934 179.934 179.877 0.057 RESID 26 (E): CA 60.053 60.053 59.532 0.521 RESID 26 (E): CB 29.484 29.484 29.195 0.289 RESID 26 (E): H 8.441 8.441 8.399 0.042 RESID 27 (Q): N 121.309 121.309 119.400 1.909 RESID 27 (Q): HA 4.132 4.132 4.230 -0.098 RESID 27 (Q): C 178.307 178.307 178.175 0.132 RESID 27 (Q): CA 58.610 58.610 58.334 0.277 RESID 27 (Q): CB 28.088 28.088 29.060 -0.972 RESID 27 (Q): H 8.001 8.001 8.235 -0.234 RESID 28 (F): N 124.569 124.569 121.830 2.739 RESID 28 (F): HA 3.814 3.814 3.990 -0.176 RESID 28 (F): C 177.717 177.717 177.436 0.281 RESID 28 (F): CA 62.192 62.192 61.565 0.627 RESID 28 (F): CB 39.343 39.343 39.123 0.220 RESID 28 (F): H 8.760 8.760 8.542 0.218 RESID 29 (Y): N 121.726 121.726 119.598 2.128 RESID 29 (Y): HA 3.795 3.795 4.140 -0.345 RESID 29 (Y): C 179.079 179.079 177.204 1.875 RESID 29 (Y): CA 60.948 60.948 61.712 -0.764 RESID 29 (Y): CB 38.707 38.707 38.544 0.163 RESID 29 (Y): H 8.956 8.956 8.557 0.399 RESID 30 (A): N 121.142 121.142 119.849 1.293 RESID 30 (A): HA 4.048 4.048 4.099 -0.051 RESID 30 (A): C 174.781 174.781 178.538 -3.757 RESID 30 (A): CA 54.870 54.870 54.254 0.616 RESID 30 (A): CB 17.869 17.869 18.325 -0.456 RESID 30 (A): H 8.063 8.063 7.762 0.301 RESID 31 (K): N 114.745 114.745 115.286 -0.541 RESID 31 (K): HA 4.188 4.188 4.226 -0.038 RESID 31 (K): C 177.744 177.744 177.107 0.637 RESID 31 (K): CA 57.408 57.408 57.463 -0.055 RESID 31 (K): CB 33.175 33.175 33.434 -0.259 RESID 31 (K): H 7.172 7.172 7.867 -0.695 RESID 32 (K): N 117.388 117.388 117.047 0.341 RESID 32 (K): HA 4.113 4.113 4.258 -0.145 RESID 32 (K): C 177.747 177.747 176.572 1.175 RESID 32 (K): CA 55.805 55.805 56.209 -0.404 RESID 32 (K): CB 33.898 33.898 34.630 -0.732 RESID 32 (K): H 8.154 8.154 7.803 0.351 RESID 33 (G): N 109.017 109.017 106.135 2.882 RESID 33 (G): C 171.798 171.798 173.255 -1.457 RESID 33 (G): CA 44.651 44.651 44.671 -0.020 RESID 33 (G): H 8.945 8.945 8.205 0.740 RESID 34 (S): N 110.165 110.165 114.493 -4.328 RESID 34 (S): HA 4.136 4.136 5.202 -1.066 RESID 34 (S): C 172.862 172.862 173.842 -0.980 RESID 34 (S): CA 56.673 56.673 57.558 -0.885 RESID 34 (S): CB 64.621 64.621 66.206 -1.585 RESID 34 (S): H 6.756 6.756 7.756 -1.000 RESID 35 (F): N 121.132 121.132 121.327 -0.195 RESID 35 (F): HA 5.114 5.114 4.771 0.343 RESID 35 (F): C 172.888 172.888 175.550 -2.662 RESID 35 (F): CA 59.260 59.260 59.167 0.093 RESID 35 (F): CB 40.488 40.488 39.931 0.557 RESID 35 (F): H 9.403 9.403 8.884 0.519 RESID 36 (K): N 114.841 114.841 118.816 -3.975 RESID 36 (K): HA 4.384 4.384 4.312 0.072 RESID 36 (K): C 177.118 177.118 177.089 0.029 RESID 36 (K): CA 56.272 56.272 57.187 -0.915 RESID 36 (K): CB 33.097 33.097 33.451 -0.354 RESID 36 (K): H 8.536 8.536 8.148 0.388 RESID 37 (L): N 124.789 124.789 118.605 6.184 RESID 37 (L): HA 4.450 4.450 4.777 -0.327 RESID 37 (L): C 177.535 177.535 176.888 0.647 RESID 37 (L): CA 57.742 57.742 55.397 2.345 RESID 37 (L): CB 44.251 44.251 42.403 1.848 RESID 37 (L): H 8.503 8.503 8.419 0.084 RESID 38 (T): N 108.556 108.556 112.650 -4.094 RESID 38 (T): HA 4.619 4.619 4.606 0.013 RESID 38 (T): C 173.947 173.947 172.717 1.230 RESID 38 (T): CA 58.944 58.944 60.206 -1.262 RESID 38 (T): CB 71.818 71.818 70.636 1.182 RESID 38 (T): H 8.189 8.189 7.517 0.672 RESID 39 (S): N 110.757 110.757 119.435 -8.678 RESID 39 (S): HA 4.057 4.057 4.328 -0.271 RESID 39 (S): C 174.904 174.904 174.654 0.250 RESID 39 (S): CA 60.938 60.938 59.494 1.444 RESID 39 (S): CB 63.218 63.218 63.321 -0.103 RESID 39 (S): H 8.590 8.590 8.521 0.069 RESID 40 (T): N 129.807 129.807 111.538 18.269 RESID 40 (T): HA 4.453 4.453 3.779 0.674 RESID 40 (T): C 174.928 174.928 173.257 1.671 RESID 40 (T): CA 60.351 60.351 62.909 -2.558 RESID 40 (T): CB 69.910 69.910 67.670 2.240 RESID 40 (T): H 7.570 7.570 8.458 -0.888 RESID 41 (K): N 125.614 125.614 119.664 5.950 RESID 41 (K): HA 4.712 4.712 4.599 0.113 RESID 41 (K): C 174.907 174.907 174.251 0.656 RESID 41 (K): CA 55.738 55.738 54.813 0.925 RESID 41 (K): CB 37.042 37.042 35.820 1.222 RESID 41 (K): H 7.425 7.425 7.784 -0.359 RESID 42 (W): N 124.827 124.827 122.788 2.039 RESID 42 (W): HA 5.102 5.102 5.081 0.021 RESID 42 (W): C 173.384 173.384 174.876 -1.492 RESID 42 (W): CA 54.402 54.402 52.877 1.525 RESID 42 (W): CB 29.891 29.891 29.267 0.624 RESID 42 (W): H 8.590 8.590 8.645 -0.055 RESID 43 (P): HA 4.447 4.447 4.440 0.007 RESID 43 (P): C 174.990 174.990 175.430 -0.440 RESID 43 (P): CA 62.551 62.551 62.602 -0.051 RESID 43 (P): CB 32.095 32.095 32.848 -0.753 RESID 44 (E): N 120.080 120.080 122.163 -2.083 RESID 44 (E): HA 3.965 3.965 4.346 -0.381 RESID 44 (E): C 175.699 175.699 176.027 -0.328 RESID 44 (E): CA 56.206 56.206 55.699 0.507 RESID 44 (E): CB 29.582 29.582 30.230 -0.648 RESID 44 (E): H 8.134 8.134 8.286 -0.152 RESID 45 (L): N 125.972 125.972 124.663 1.309 RESID 45 (L): HA 3.963 3.963 4.753 -0.790 RESID 45 (L): C 176.242 176.242 175.332 0.910 RESID 45 (L): CA 51.731 51.731 50.972 0.759 RESID 45 (L): CB 41.312 41.312 40.385 0.927 RESID 45 (L): H 8.363 8.363 8.243 0.120 RESID 46 (P): HA 4.174 4.174 4.157 0.017 RESID 46 (P): C 177.702 177.702 176.444 1.258 RESID 46 (P): CA 63.820 63.820 63.571 0.249 RESID 46 (P): CB 31.561 31.561 31.894 -0.333 RESID 47 (V): N 119.474 119.474 118.714 0.760 RESID 47 (V): HA 4.235 4.235 3.884 0.351 RESID 47 (V): C 175.178 175.178 175.750 -0.572 RESID 47 (V): CA 62.016 62.016 62.806 -0.790 RESID 47 (V): CB 32.148 32.148 32.622 -0.474 RESID 47 (V): H 7.836 7.836 8.087 -0.251 RESID 48 (K): N 124.385 124.385 124.524 -0.139 RESID 48 (K): HA 4.309 4.309 4.606 -0.297 RESID 48 (K): C 176.534 176.534 175.251 1.283 RESID 48 (K): CA 57.141 57.141 55.936 1.205 RESID 48 (K): CB 33.832 33.832 33.484 0.348 RESID 48 (K): H 8.638 8.638 8.333 0.305 RESID 49 (E): N 118.262 118.262 117.438 0.824 RESID 49 (E): HA 5.231 5.231 4.562 0.669 RESID 49 (E): C 174.552 174.552 174.175 0.377 RESID 49 (E): CA 55.271 55.271 56.072 -0.801 RESID 49 (E): CB 33.297 33.297 32.403 0.894 RESID 49 (E): H 7.473 7.473 7.637 -0.164 RESID 50 (A): N 124.186 124.186 127.807 -3.621 RESID 50 (A): HA 4.451 4.451 4.623 -0.172 RESID 50 (A): C 177.890 177.890 177.623 0.267 RESID 50 (A): CA 53.133 53.133 51.491 1.642 RESID 50 (A): CB 23.613 23.613 20.266 3.347 RESID 50 (A): H 8.902 8.902 8.756 0.146 RESID 51 (G): N 109.041 109.041 105.104 3.937 RESID 51 (G): C 173.759 173.759 174.860 -1.101 RESID 51 (G): CA 47.657 47.657 46.504 1.153 RESID 51 (G): H 9.113 9.113 8.761 0.352 RESID 52 (G): N 104.272 104.272 105.242 -0.970 RESID 52 (G): C 174.156 174.156 172.966 1.190 RESID 52 (G): CA 45.520 45.520 45.156 0.364 RESID 52 (G): H 8.873 8.873 8.274 0.599 RESID 53 (F): N 120.324 120.324 119.706 0.618 RESID 53 (F): HA 5.157 5.157 5.281 -0.124 RESID 53 (F): C 175.574 175.574 174.202 1.372 RESID 53 (F): CA 56.940 56.940 55.594 1.345 RESID 53 (F): CB 41.379 41.379 43.071 -1.692 RESID 53 (F): H 8.278 8.278 7.591 0.687 RESID 54 (C): N 116.465 116.465 120.457 -3.992 RESID 54 (C): HA 5.660 5.660 4.764 0.896 RESID 54 (C): C 173.092 173.092 172.893 0.199 RESID 54 (C): CA 54.997 54.997 58.589 -3.592 RESID 54 (C): CB 44.496 44.496 28.676 15.820 RESID 54 (C): H 9.911 9.911 9.097 0.814 RESID 55 (I): N 119.910 119.910 125.636 -5.726 RESID 55 (I): HA 5.311 5.311 4.829 0.482 RESID 55 (I): C 175.366 175.366 175.272 0.094 RESID 55 (I): CA 60.480 60.480 59.977 0.503 RESID 55 (I): CB 40.699 40.699 41.591 -0.892 RESID 55 (I): H 7.971 7.971 8.651 -0.680 RESID 56 (R): N 122.445 122.445 120.173 2.272 RESID 56 (R): HA 4.621 4.621 4.691 -0.070 RESID 56 (R): C 174.948 174.948 174.128 0.820 RESID 56 (R): CA 53.467 53.467 54.068 -0.601 RESID 56 (R): CB 36.410 36.410 34.879 1.531 RESID 56 (R): H 8.927 8.927 8.075 0.852 RESID 57 (M): N 119.875 119.875 119.515 0.360 RESID 57 (M): HA 4.574 4.574 4.560 0.014 RESID 57 (M): C 175.845 175.845 175.952 -0.107 RESID 57 (M): CA 55.204 55.204 55.379 -0.175 RESID 57 (M): CB 32.162 32.162 34.333 -2.171 RESID 57 (M): H 9.022 9.022 8.598 0.424 RESID 58 (S): N 114.338 114.338 117.620 -3.282 RESID 58 (S): HA 5.138 5.138 4.374 0.764 RESID 58 (S): C 175.866 175.866 175.070 0.796 RESID 58 (S): CA 56.084 56.084 59.369 -3.285 RESID 58 (S): CB 63.977 63.977 63.954 0.023 RESID 58 (S): H 8.559 8.559 8.648 -0.089 RESID 59 (G): N 116.880 116.880 108.253 8.627 RESID 59 (G): C 172.257 172.257 173.878 -1.621 RESID 59 (G): CA 43.702 43.702 45.005 -1.303 RESID 59 (G): H 8.919 8.919 7.973 0.946 RESID 60 (Q): N 121.745 121.745 118.978 2.767 RESID 60 (Q): HA 4.391 4.391 4.470 -0.079 RESID 60 (Q): C 177.222 177.222 176.978 0.244 RESID 60 (Q): CA 56.005 56.005 56.420 -0.415 RESID 60 (Q): CB 28.842 28.842 29.383 -0.541 RESID 60 (Q): H 8.575 8.575 8.321 0.254 RESID 61 (A): N 128.305 128.305 125.803 2.502 RESID 61 (A): HA 3.399 3.399 4.011 -0.612 RESID 61 (A): C 178.704 178.704 178.706 -0.002 RESID 61 (A): CA 55.289 55.289 54.659 0.630 RESID 61 (A): CB 15.932 15.932 17.831 -1.899 RESID 61 (A): H 8.576 8.576 8.278 0.298 RESID 62 (K): N 114.337 114.337 115.904 -1.567 RESID 62 (K): HA 4.176 4.176 4.190 -0.014 RESID 62 (K): C 177.327 177.327 177.394 -0.067 RESID 62 (K): CA 58.076 58.076 57.325 0.751 RESID 62 (K): CB 32.295 32.295 32.388 -0.093 RESID 62 (K): H 8.272 8.272 8.155 0.117 RESID 63 (G): N 107.059 107.059 108.569 -1.510 RESID 63 (G): C 173.759 173.759 173.150 0.609 RESID 63 (G): CA 44.785 44.785 44.651 0.134 RESID 63 (G): H 7.813 7.813 8.043 -0.230 RESID 64 (I): N 122.496 122.496 122.535 -0.039 RESID 64 (I): HA 4.456 4.456 4.443 0.013 RESID 64 (I): C 176.033 176.033 176.221 -0.188 RESID 64 (I): CA 58.543 58.543 57.657 0.885 RESID 64 (I): CB 37.972 37.972 40.475 -2.503 RESID 64 (I): H 7.256 7.256 7.690 -0.434 RESID 65 (L): N 128.858 128.858 123.387 5.471 RESID 65 (L): HA 4.253 4.253 4.130 0.123 RESID 65 (L): C 178.203 178.203 175.879 2.324 RESID 65 (L): CA 55.538 55.538 56.361 -0.823 RESID 65 (L): CB 42.536 42.536 42.119 0.417 RESID 65 (L): H 8.417 8.417 8.584 -0.167 RESID 66 (E): N 119.109 119.109 123.853 -4.744 RESID 66 (E): HA 4.241 4.241 4.639 -0.398 RESID 66 (E): C 177.436 177.436 176.352 1.084 RESID 66 (E): CA 57.258 57.258 56.065 1.193 RESID 66 (E): CB 29.099 29.099 31.882 -2.783 RESID 66 (E): H 8.590 8.590 8.411 0.179 RESID 67 (G): N 108.490 108.490 111.724 -3.234 RESID 67 (G): C 173.551 173.551 173.261 0.290 RESID 67 (G): CA 46.121 46.121 45.615 0.506 RESID 67 (G): H 9.498 9.498 8.827 0.671 RESID 68 (K): N 117.773 117.773 119.424 -1.651 RESID 68 (K): HA 4.796 4.796 4.501 0.295 RESID 68 (K): C 175.637 175.637 174.370 1.267 RESID 68 (K): CA 54.269 54.269 54.491 -0.222 RESID 68 (K): CB 35.702 35.702 35.129 0.573 RESID 68 (K): H 7.604 7.604 7.456 0.148 RESID 69 (F): N 114.518 114.518 122.639 -8.121 RESID 69 (F): HA 4.472 4.472 4.503 -0.031 RESID 69 (F): C 172.591 172.591 174.372 -1.781 RESID 69 (F): CA 59.078 59.078 55.288 3.789 RESID 69 (F): CB 40.377 40.377 39.780 0.597 RESID 69 (F): H 8.439 8.439 8.490 -0.051 RESID 70 (T): N 115.260 115.260 118.019 -2.759 RESID 70 (T): HA 4.602 4.602 4.839 -0.237 RESID 70 (T): C 172.508 172.508 172.575 -0.067 RESID 70 (T): CA 62.484 62.484 61.749 0.735 RESID 70 (T): CB 71.367 71.367 71.923 -0.556 RESID 70 (T): H 8.474 8.474 8.554 -0.080 RESID 71 (L): N 128.144 128.144 123.295 4.849 RESID 71 (L): HA 4.508 4.508 4.818 -0.310 RESID 71 (L): CA 53.935 53.935 53.596 0.339 RESID 71 (L): CB 46.855 46.855 45.680 1.175 RESID 71 (L): H 9.284 9.284 8.114 1.170 RESID 72 (K): N 122.603 122.603 122.421 0.182 RESID 72 (K): HA 5.388 5.388 4.996 0.392 RESID 72 (K): C 171.972 171.972 175.368 -3.396 RESID 72 (K): CA 54.402 54.402 54.569 -0.167 RESID 72 (K): CB 38.592 38.592 34.774 3.818 RESID 72 (K): H 9.123 9.123 8.251 0.872 RESID 73 (A): N 128.927 128.927 129.860 -0.933 RESID 73 (A): HA 5.851 5.851 5.499 0.352 RESID 73 (A): C 175.324 175.324 175.934 -0.610 RESID 73 (A): CA 49.126 49.126 49.932 -0.806 RESID 73 (A): CB 21.476 21.476 21.856 -0.380 RESID 73 (A): H 9.178 9.178 8.904 0.274 RESID 74 (V): N 123.425 123.425 120.914 2.511 RESID 74 (V): HA 4.139 4.139 4.040 0.099 RESID 74 (V): C 173.425 173.425 174.498 -1.073 RESID 74 (V): CA 60.850 60.850 60.333 0.517 RESID 74 (V): CB 35.768 35.768 36.005 -0.237 RESID 74 (V): H 8.727 8.727 8.861 -0.134 RESID 75 (A): N 130.762 130.762 128.333 2.429 RESID 75 (A): HA 3.658 3.658 3.289 0.369 RESID 75 (A): C 177.327 177.327 178.502 -1.175 RESID 75 (A): CA 53.200 53.200 52.260 0.940 RESID 75 (A): CB 19.606 19.606 18.785 0.821 RESID 75 (A): H 9.164 9.164 7.503 1.661 RESID 76 (L): N 119.175 119.175 123.273 -4.098 RESID 76 (L): HA 3.794 3.794 4.037 -0.242 RESID 76 (L): C 178.036 178.036 177.900 0.136 RESID 76 (L): CA 58.276 58.276 57.252 1.024 RESID 76 (L): CB 41.846 41.846 42.033 -0.187 RESID 76 (L): H 8.269 8.269 8.692 -0.423 RESID 77 (D): N 115.777 115.777 115.464 0.313 RESID 77 (D): HA 4.796 4.796 4.779 0.017 RESID 77 (D): C 176.012 176.012 176.828 -0.816 RESID 77 (D): CA 51.731 51.731 53.880 -2.150 RESID 77 (D): CB 40.176 40.176 40.222 -0.046 RESID 77 (D): H 7.715 7.715 8.185 -0.470 RESID 78 (R): N 122.846 122.846 119.576 3.270 RESID 78 (R): HA 4.083 4.083 4.088 -0.005 RESID 78 (R): C 177.869 177.869 176.974 0.895 RESID 78 (R): CA 57.408 57.408 58.336 -0.928 RESID 78 (R): CB 29.624 29.624 29.103 0.521 RESID 78 (R): H 8.408 8.408 7.270 1.138 RESID 79 (E): N 118.091 118.091 119.002 -0.911 RESID 79 (E): HA 4.019 4.019 4.032 -0.013 RESID 79 (E): C 177.930 177.930 177.175 0.755 RESID 79 (E): CA 58.324 58.324 58.417 -0.093 RESID 79 (E): CB 29.134 29.134 29.189 -0.055 RESID 79 (E): H 7.888 7.888 8.307 -0.419 RESID 80 (A): N 120.528 120.528 118.960 1.568 RESID 80 (A): HA 4.102 4.102 4.442 -0.340 RESID 80 (A): C 178.142 178.142 176.775 1.367 RESID 80 (A): CA 53.067 53.067 52.877 0.191 RESID 80 (A): CB 19.272 19.272 20.662 -1.390 RESID 80 (A): H 7.175 7.175 8.019 -0.844 RESID 81 (E): N 115.377 115.377 117.695 -2.318 RESID 81 (E): HA 4.762 4.762 4.873 -0.111 RESID 81 (E): C 171.047 171.047 175.013 -3.966 RESID 81 (E): CA 52.198 52.198 52.561 -0.363 RESID 81 (E): CB 30.693 30.693 28.909 1.784 RESID 81 (E): H 7.457 7.457 7.560 -0.103 RESID 82 (P): HA 4.697 4.697 4.150 0.547 RESID 82 (P): C 177.636 177.636 176.863 0.773 RESID 82 (P): CA 62.591 62.591 63.664 -1.073 RESID 82 (P): CB 32.832 32.832 31.969 0.863 RESID 83 (R): N 118.488 118.488 117.925 0.563 RESID 83 (R): HA 4.574 4.574 4.560 0.014 RESID 83 (R): C 176.870 176.870 175.571 1.299 RESID 83 (R): CA 57.044 57.044 57.181 -0.137 RESID 83 (R): CB 31.176 31.176 30.772 0.404 RESID 83 (R): H 8.554 8.554 8.089 0.465 RESID 84 (V): N 111.376 111.376 120.143 -8.767 RESID 84 (V): HA 5.027 5.027 5.005 0.022 RESID 84 (V): C 174.302 174.302 174.499 -0.197 RESID 84 (V): CA 58.543 58.543 59.223 -0.680 RESID 84 (V): CB 34.690 34.690 34.226 0.464 RESID 84 (V): H 8.304 8.304 8.278 0.026 RESID 85 (L): N 122.000 122.000 122.448 -0.448 RESID 85 (L): HA 5.328 5.328 5.181 0.147 RESID 85 (L): C 175.491 175.491 174.293 1.198 RESID 85 (L): CA 52.866 52.866 53.252 -0.386 RESID 85 (L): CB 47.122 47.122 46.816 0.306 RESID 85 (L): H 8.095 8.095 8.761 -0.666 RESID 86 (R): N 119.409 119.409 121.394 -1.985 RESID 86 (R): HA 5.470 5.470 5.403 0.067 RESID 86 (R): C 174.928 174.928 173.446 1.482 RESID 86 (R): CA 54.202 54.202 54.828 -0.626 RESID 86 (R): CB 35.635 35.635 34.334 1.301 RESID 86 (R): H 8.851 8.851 8.200 0.651 RESID 87 (L): N 122.550 122.550 124.434 -1.884 RESID 87 (L): HA 5.074 5.074 5.046 0.028 RESID 87 (L): C 174.406 174.406 174.455 -0.049 RESID 87 (L): CA 55.004 55.004 53.874 1.129 RESID 87 (L): CB 48.124 48.124 46.264 1.860 RESID 87 (L): H 8.798 8.798 8.088 0.710 RESID 88 (N): N 125.347 125.347 123.855 1.492 RESID 88 (N): HA 5.423 5.423 5.605 -0.182 RESID 88 (N): C 176.576 176.576 176.665 -0.089 RESID 88 (N): CA 50.863 50.863 51.764 -0.902 RESID 88 (N): CB 40.577 40.577 40.234 0.343 RESID 88 (N): H 7.376 7.376 8.250 -0.874 RESID 89 (E): N 114.953 114.953 119.164 -4.211 RESID 89 (E): HA 3.396 3.396 4.316 -0.920 RESID 89 (E): C 176.684 176.684 176.819 -0.135 RESID 89 (E): CA 58.540 58.540 59.127 -0.587 RESID 89 (E): CB 27.870 27.870 28.880 -1.010 RESID 89 (E): H 7.586 7.586 8.423 -0.837 RESID 90 (S): N 117.110 117.110 114.047 3.063 RESID 90 (S): HA 4.442 4.442 4.453 -0.011 RESID 90 (S): C 174.051 174.051 174.553 -0.502 RESID 90 (S): CA 58.895 58.895 58.621 0.274 RESID 90 (S): CB 63.886 63.886 63.214 0.672 RESID 90 (S): H 7.385 7.385 8.162 -0.777 RESID 91 (L): N 116.559 116.559 118.834 -2.275 RESID 91 (L): HA 3.697 3.697 4.017 -0.320 RESID 91 (L): C 175.825 175.825 175.388 0.437 RESID 91 (L): CA 56.042 56.042 55.935 0.107 RESID 91 (L): CB 37.705 37.705 39.052 -1.347 RESID 91 (L): H 8.704 8.704 7.824 0.880 RESID 92 (T): N 115.529 115.529 114.392 1.137 RESID 92 (T): HA 4.254 4.254 4.412 -0.158 RESID 92 (T): C 173.425 173.425 173.148 0.277 RESID 92 (T): CA 62.617 62.617 62.603 0.014 RESID 92 (T): CB 69.096 69.096 69.529 -0.433 RESID 92 (T): H 7.704 7.704 7.688 0.016 RESID 93 (A): N 130.459 130.459 131.280 -0.821 RESID 93 (A): HA 5.687 5.687 5.431 0.256 RESID 93 (A): C 177.201 177.201 175.411 1.790 RESID 93 (A): CA 50.262 50.262 49.490 0.772 RESID 93 (A): CB 21.810 21.810 22.132 -0.322 RESID 93 (A): H 9.002 9.002 8.421 0.581 RESID 94 (V): N 117.872 117.872 120.581 -2.709 RESID 94 (V): HA 4.904 4.904 4.761 0.143 RESID 94 (V): C 173.613 173.613 173.803 -0.190 RESID 94 (V): CA 59.679 59.679 61.286 -1.607 RESID 94 (V): CB 36.036 36.036 36.266 -0.230 RESID 94 (V): H 8.833 8.833 8.245 0.588 RESID 95 (V): N 121.842 121.842 127.752 -5.910 RESID 95 (V): HA 5.253 5.253 4.928 0.325 RESID 95 (V): C 174.552 174.552 173.617 0.935 RESID 95 (V): CA 57.942 57.942 58.364 -0.422 RESID 95 (V): CB 34.900 34.900 34.245 0.655 RESID 95 (V): H 9.286 9.286 8.721 0.565 RESID 96 (C): N 126.839 126.839 124.314 2.525 RESID 96 (C): HA 5.423 5.423 5.034 0.389 RESID 96 (C): C 174.135 174.135 175.622 -1.487 RESID 96 (C): CA 54.269 54.269 57.843 -3.574 RESID 96 (C): CB 46.455 46.455 30.736 15.719 RESID 96 (C): H 9.452 9.452 8.950 0.502 RESID 97 (G): N 109.718 109.718 108.143 1.575 RESID 97 (G): C 172.639 172.639 172.980 -0.341 RESID 97 (G): CA 46.388 46.388 45.268 1.120 RESID 97 (G): H 8.355 8.355 8.288 0.067 RESID 98 (K): N 114.844 114.844 120.170 -5.326 RESID 98 (K): HA 4.744 4.744 4.647 0.097 RESID 98 (K): C 174.051 174.051 174.548 -0.497 RESID 98 (K): CA 54.336 54.336 54.891 -0.555 RESID 98 (K): CB 35.528 35.528 35.267 0.261 RESID 98 (K): H 7.632 7.632 7.967 -0.335 RESID 99 (M): N 124.801 124.801 127.135 -2.334 RESID 99 (M): HA 5.017 5.017 4.661 0.356 RESID 99 (M): C 176.337 176.337 174.873 1.464 RESID 99 (M): CA 54.803 54.803 55.101 -0.298 RESID 99 (M): CB 34.646 34.646 33.649 0.997 RESID 99 (M): H 8.759 8.759 8.795 -0.036 RESID 100 (K): N 126.252 126.252 124.976 1.276 RESID 100 (K): HA 4.376 4.376 4.448 -0.072 RESID 100 (K): C 177.222 177.222 177.605 -0.383 RESID 100 (K): CA 56.455 56.455 57.130 -0.675 RESID 100 (K): CB 32.429 32.429 33.207 -0.778 RESID 100 (K): H 8.602 8.602 8.147 0.455 RESID 101 (G): N 108.944 108.944 106.644 2.300 RESID 101 (G): C 173.613 173.613 174.237 -0.624 RESID 101 (G): CA 44.585 44.585 44.050 0.535 RESID 101 (G): H 8.385 8.385 7.541 0.844 RESID 102 (K): N 118.594 118.594 117.760 0.834 RESID 102 (K): HA 4.414 4.414 4.062 0.352 RESID 102 (K): C 176.867 176.867 175.764 1.103 RESID 102 (K): CA 55.872 55.872 57.686 -1.814 RESID 102 (K): CB 33.023 33.023 32.101 0.922 RESID 102 (K): H 8.436 8.436 8.585 -0.149 RESID 103 (G): N 110.581 110.581 107.819 2.762 RESID 103 (G): C 171.631 171.631 172.743 -1.112 RESID 103 (G): CA 45.920 45.920 44.641 1.279 RESID 103 (G): H 8.443 8.443 8.207 0.236 RESID 104 (S): N 113.710 113.710 116.822 -3.112 RESID 104 (S): HA 4.697 4.697 4.664 0.033 RESID 104 (S): C 174.680 174.680 173.788 0.892 RESID 104 (S): CA 57.331 57.331 56.780 0.551 RESID 104 (S): CB 66.178 66.178 66.447 -0.269 RESID 104 (S): H 8.535 8.535 8.219 0.316 RESID 105 (C): N 118.835 118.835 121.458 -2.623 RESID 105 (C): HA 4.612 4.612 4.293 0.319 RESID 105 (C): C 176.502 176.502 175.661 0.841 RESID 105 (C): CA 57.136 57.136 60.305 -3.169 RESID 105 (C): CB 40.412 40.412 27.296 13.116 RESID 105 (C): H 10.009 10.009 9.176 0.833 RESID 106 (T): N 107.957 107.957 114.328 -6.371 RESID 106 (T): HA 4.574 4.574 3.949 0.625 RESID 106 (T): C 175.178 175.178 174.182 0.996 RESID 106 (T): CA 61.014 61.014 63.752 -2.738 RESID 106 (T): CB 68.495 68.495 68.029 0.466 RESID 106 (T): H 8.030 8.030 8.804 -0.774 RESID 107 (D): N 120.763 120.763 117.201 3.562 RESID 107 (D): HA 4.320 4.320 4.710 -0.390 RESID 107 (D): C 177.264 177.264 175.635 1.629 RESID 107 (D): CA 55.004 55.004 54.609 0.395 RESID 107 (D): CB 40.844 40.844 44.187 -3.343 RESID 107 (D): H 7.531 7.531 7.814 -0.283 RESID 108 (G): N 108.602 108.602 109.929 -1.327 RESID 108 (G): C 174.698 174.698 173.227 1.471 RESID 108 (G): CA 45.653 45.653 44.948 0.705 RESID 108 (G): H 8.591 8.591 7.981 0.610 RESID 109 (E): N 120.191 120.191 120.850 -0.659 RESID 109 (E): HA 4.452 4.452 4.184 0.268 RESID 109 (E): C 176.472 176.472 175.047 1.425 RESID 109 (E): CA 55.678 55.678 56.475 -0.797 RESID 109 (E): CB 30.884 30.884 30.217 0.667 RESID 109 (E): H 8.292 8.292 8.145 0.147 RESID 110 (E): N 116.857 116.857 119.245 -2.388 RESID 110 (E): HA 4.216 4.216 4.275 -0.059 RESID 110 (E): C 176.381 176.381 174.966 1.415 RESID 110 (E): CA 57.136 57.136 56.748 0.388 RESID 110 (E): CB 31.273 31.273 30.674 0.599 RESID 110 (E): H 9.028 9.028 8.642 0.386 RESID 111 (I): N 109.164 109.164 112.535 -3.371 RESID 111 (I): HA 4.835 4.835 5.015 -0.180 RESID 111 (I): C 176.868 176.868 173.441 3.427 RESID 111 (I): CA 59.142 59.142 59.313 -0.171 RESID 111 (I): CB 43.115 43.115 41.832 1.283 RESID 111 (I): H 7.022 7.022 7.265 -0.243 RESID 112 (F): N 118.509 118.509 122.350 -3.841 RESID 112 (F): HA 5.112 5.112 4.931 0.181 RESID 112 (F): C 174.171 174.171 173.477 0.694 RESID 112 (F): CA 57.791 57.791 55.383 2.408 RESID 112 (F): CB 42.859 42.859 39.170 3.689 RESID 112 (F): H 8.605 8.605 8.025 0.580 RESID 113 (R): N 119.908 119.908 123.758 -3.850 RESID 113 (R): HA 4.772 4.772 4.549 0.223 RESID 113 (R): C 176.930 176.930 174.543 2.387 RESID 113 (R): CA 55.404 55.404 55.154 0.250 RESID 113 (R): CB 33.431 33.431 32.470 0.961 RESID 113 (R): H 9.352 9.352 7.630 1.722 RESID 114 (G): N 109.477 109.477 112.955 -3.478 RESID 114 (G): C 173.738 173.738 172.610 1.128 RESID 114 (G): CA 44.451 44.451 45.196 -0.745 RESID 114 (G): H 8.467 8.467 8.641 -0.174 RESID 115 (N): N 119.193 119.193 121.985 -2.792 RESID 115 (N): HA 4.734 4.734 5.036 -0.302 RESID 115 (N): C 173.530 173.530 173.215 0.315 RESID 115 (N): CA 52.733 52.733 52.429 0.304 RESID 115 (N): CB 39.642 39.642 41.511 -1.869 RESID 115 (N): H 8.523 8.523 8.552 -0.029 RESID 116 (D): N 120.602 120.602 120.582 0.020 RESID 116 (D): HA 5.083 5.083 5.211 -0.128 RESID 116 (D): C 174.030 174.030 174.291 -0.261 RESID 116 (D): CA 54.269 54.269 52.682 1.587 RESID 116 (D): CB 43.983 43.983 44.056 -0.073 RESID 116 (D): H 8.098 8.098 8.458 -0.360 RESID 117 (A): N 123.146 123.146 122.109 1.037 RESID 117 (A): HA 4.716 4.716 4.531 0.185 RESID 117 (A): C 175.345 175.345 176.189 -0.844 RESID 117 (A): CA 50.462 50.462 50.636 -0.174 RESID 117 (A): CB 23.145 23.145 21.728 1.417 RESID 117 (A): H 8.979 8.979 8.266 0.713 RESID 118 (E): N 115.917 115.917 115.749 0.168 RESID 118 (E): HA 3.895 3.895 3.976 -0.081 RESID 118 (E): C 177.181 177.181 174.579 2.602 RESID 118 (E): CA 56.358 56.358 57.453 -1.095 RESID 118 (E): CB 26.752 26.752 27.448 -0.696 RESID 118 (E): H 8.829 8.829 8.767 0.062 RESID 119 (C): N 119.476 119.476 116.377 3.099 RESID 119 (C): HA 5.470 5.470 5.259 0.211 RESID 119 (C): C 174.738 174.738 174.356 0.382 RESID 119 (C): CA 56.164 56.164 57.315 -1.151 RESID 119 (C): CB 44.458 44.458 31.067 13.390 RESID 119 (C): H 8.671 8.671 8.042 0.629 RESID 120 (R): N 123.444 123.444 121.988 1.456 RESID 120 (R): HA 4.925 4.925 5.008 -0.083 RESID 120 (R): C 172.028 172.028 173.190 -1.162 RESID 120 (R): CA 53.668 53.668 53.063 0.605 RESID 120 (R): CB 31.561 31.561 30.703 0.858 RESID 120 (R): H 9.238 9.238 9.182 0.056 RESID 121 (P): HA 4.546 4.546 4.716 -0.170 RESID 121 (P): C 176.138 176.138 175.484 0.654 RESID 121 (P): CA 64.020 64.020 63.121 0.899 RESID 121 (P): CB 32.162 32.162 31.961 0.201 RESID 122 (F): N 124.392 124.392 125.700 -1.308 RESID 122 (F): HA 4.706 4.706 4.770 -0.064 RESID 122 (F): C 175.032 175.032 174.350 0.682 RESID 122 (F): CA 57.408 57.408 56.212 1.196 RESID 122 (F): CB 40.377 40.377 42.634 -2.257 RESID 122 (F): H 8.335 8.335 8.791 -0.456 RESID 123 (T): N 118.912 118.912 115.228 3.684 RESID 123 (T): HA 4.140 4.140 4.566 -0.426 RESID 123 (T): C 173.071 173.071 173.839 -0.768 RESID 123 (T): CA 60.948 60.948 60.128 0.820 RESID 123 (T): CB 69.430 69.430 70.339 -0.909 RESID 123 (T): H 8.146 8.146 7.942 0.204 N HA C CA CB H RESID 8 (S): 1.733 0.129 0.168 1.393 1.425 0.911 RESID 9 (A): -1.941 -0.027 -0.306 0.573 -1.030 0.256 RESID 10 (N): 3.035 -0.046 -0.178 -0.248 1.790 0.006 RESID 11 (L): 4.313 0.705 0.820 1.577 1.141 0.706 RESID 12 (R): -0.114 -0.025 0.983 2.550 0.931 -0.106 RESID 13 (A): 1.572 -0.071 1.654 -0.023 -0.476 -0.030 RESID 14 (A): 0.996 -0.361 -0.631 0.780 -0.664 0.570 RESID 15 (H): 0.721 -0.434 -0.588 0.038 1.740 -0.342 RESID 16 (A): 0.558 -0.475 1.923 1.694 -1.041 0.208 RESID 17 (A): -1.880 0.113 0.984 -0.389 1.566 -0.019 RESID 18 (L): 1.979 -0.279 -0.613 1.345 0.801 -0.059 RESID 19 (L): -2.198 -0.310 1.197 -0.338 0.302 0.490 RESID 20 (E): 1.667 0.038 1.426 0.091 -0.196 -0.802 RESID 21 (N): 0.827 -0.164 0.430 -0.211 1.495 -0.013 RESID 22 (A): 1.091 -0.315 -0.597 0.209 -0.492 0.373 RESID 23 (R): 2.855 0.028 1.449 0.727 -0.168 -0.289 RESID 24 (F): 0.968 -0.124 -0.506 -0.290 -1.105 -0.040 RESID 25 (M): 2.257 -0.283 1.247 0.236 -2.005 -0.735 RESID 26 (E): 0.331 -0.006 0.057 0.521 0.289 0.042 RESID 27 (Q): 1.909 -0.098 0.132 0.277 -0.972 -0.234 RESID 28 (F): 2.739 -0.176 0.281 0.627 0.220 0.218 RESID 29 (Y): 2.128 -0.345 1.875 -0.764 0.163 0.399 RESID 30 (A): 1.293 -0.051 -3.757 0.616 -0.456 0.301 RESID 31 (K): -0.541 -0.038 0.637 -0.055 -0.259 -0.695 RESID 32 (K): 0.341 -0.145 1.175 -0.404 -0.732 0.351 RESID 33 (G): 2.882 ----- -1.457 -0.020 ----- 0.740 RESID 34 (S): -4.328 -1.066 -0.980 -0.885 -1.585 -1.000 RESID 35 (F): -0.195 0.343 -2.662 0.093 0.557 0.519 RESID 36 (K): -3.975 0.072 0.029 -0.915 -0.354 0.388 RESID 37 (L): 6.184 -0.327 0.647 2.345 1.848 0.084 RESID 38 (T): -4.094 0.013 1.230 -1.262 1.182 0.672 RESID 39 (S): -8.678 -0.271 0.250 1.444 -0.103 0.069 RESID 40 (T): 18.269 0.674 1.671 -2.558 2.240 -0.888 RESID 41 (K): 5.950 0.113 0.656 0.925 1.222 -0.359 RESID 42 (W): 2.039 0.021 -1.492 1.525 0.624 -0.055 RESID 43 (P): ----- 0.007 -0.440 -0.051 -0.753 ----- RESID 44 (E): -2.083 -0.381 -0.328 0.507 -0.648 -0.152 RESID 45 (L): 1.309 -0.790 0.910 0.759 0.927 0.120 RESID 46 (P): ----- 0.017 1.258 0.249 -0.333 ----- RESID 47 (V): 0.760 0.351 -0.572 -0.790 -0.474 -0.251 RESID 48 (K): -0.139 -0.297 1.283 1.205 0.348 0.305 RESID 49 (E): 0.824 0.669 0.377 -0.801 0.894 -0.164 RESID 50 (A): -3.621 -0.172 0.267 1.642 3.347 0.146 RESID 51 (G): 3.937 ----- -1.101 1.153 ----- 0.352 RESID 52 (G): -0.970 ----- 1.190 0.364 ----- 0.599 RESID 53 (F): 0.618 -0.124 1.372 1.345 -1.692 0.687 RESID 54 (C): -3.992 0.896 0.199 -3.592 15.820 0.814 RESID 55 (I): -5.726 0.482 0.094 0.503 -0.892 -0.680 RESID 56 (R): 2.272 -0.070 0.820 -0.601 1.531 0.852 RESID 57 (M): 0.360 0.014 -0.107 -0.175 -2.171 0.424 RESID 58 (S): -3.282 0.764 0.796 -3.285 0.023 -0.089 RESID 59 (G): 8.627 ----- -1.621 -1.303 ----- 0.946 RESID 60 (Q): 2.767 -0.079 0.244 -0.415 -0.541 0.254 RESID 61 (A): 2.502 -0.612 -0.002 0.630 -1.899 0.298 RESID 62 (K): -1.567 -0.014 -0.067 0.751 -0.093 0.117 RESID 63 (G): -1.510 ----- 0.609 0.134 ----- -0.230 RESID 64 (I): -0.039 0.013 -0.188 0.885 -2.503 -0.434 RESID 65 (L): 5.471 0.123 2.324 -0.823 0.417 -0.167 RESID 66 (E): -4.744 -0.398 1.084 1.193 -2.783 0.179 RESID 67 (G): -3.234 ----- 0.290 0.506 ----- 0.671 RESID 68 (K): -1.651 0.295 1.267 -0.222 0.573 0.148 RESID 69 (F): -8.121 -0.031 -1.781 3.789 0.597 -0.051 RESID 70 (T): -2.759 -0.237 -0.067 0.735 -0.556 -0.080 RESID 71 (L): 4.849 -0.310 ----- 0.339 1.175 1.170 RESID 72 (K): 0.182 0.392 -3.396 -0.167 3.818 0.872 RESID 73 (A): -0.933 0.352 -0.610 -0.806 -0.380 0.274 RESID 74 (V): 2.511 0.099 -1.073 0.517 -0.237 -0.134 RESID 75 (A): 2.429 0.369 -1.175 0.940 0.821 1.661 RESID 76 (L): -4.098 -0.242 0.136 1.024 -0.187 -0.423 RESID 77 (D): 0.313 0.017 -0.816 -2.150 -0.046 -0.470 RESID 78 (R): 3.270 -0.005 0.895 -0.928 0.521 1.138 RESID 79 (E): -0.911 -0.013 0.755 -0.093 -0.055 -0.419 RESID 80 (A): 1.568 -0.340 1.367 0.191 -1.390 -0.844 RESID 81 (E): -2.318 -0.111 -3.966 -0.363 1.784 -0.103 RESID 82 (P): ----- 0.547 0.773 -1.073 0.863 ----- RESID 83 (R): 0.563 0.014 1.299 -0.137 0.404 0.465 RESID 84 (V): -8.767 0.022 -0.197 -0.680 0.464 0.026 RESID 85 (L): -0.448 0.147 1.198 -0.386 0.306 -0.666 RESID 86 (R): -1.985 0.067 1.482 -0.626 1.301 0.651 RESID 87 (L): -1.884 0.028 -0.049 1.129 1.860 0.710 RESID 88 (N): 1.492 -0.182 -0.089 -0.902 0.343 -0.874 RESID 89 (E): -4.211 -0.920 -0.135 -0.587 -1.010 -0.837 RESID 90 (S): 3.063 -0.011 -0.502 0.274 0.672 -0.777 RESID 91 (L): -2.275 -0.320 0.437 0.107 -1.347 0.880 RESID 92 (T): 1.137 -0.158 0.277 0.014 -0.433 0.016 RESID 93 (A): -0.821 0.256 1.790 0.772 -0.322 0.581 RESID 94 (V): -2.709 0.143 -0.190 -1.607 -0.230 0.588 RESID 95 (V): -5.910 0.325 0.935 -0.422 0.655 0.565 RESID 96 (C): 2.525 0.389 -1.487 -3.574 15.719 0.502 RESID 97 (G): 1.575 ----- -0.341 1.120 ----- 0.067 RESID 98 (K): -5.326 0.097 -0.497 -0.555 0.261 -0.335 RESID 99 (M): -2.334 0.356 1.464 -0.298 0.997 -0.036 RESID 100 (K): 1.276 -0.072 -0.383 -0.675 -0.778 0.455 RESID 101 (G): 2.300 ----- -0.624 0.535 ----- 0.844 RESID 102 (K): 0.834 0.352 1.103 -1.814 0.922 -0.149 RESID 103 (G): 2.762 ----- -1.112 1.279 ----- 0.236 RESID 104 (S): -3.112 0.033 0.892 0.551 -0.269 0.316 RESID 105 (C): -2.623 0.319 0.841 -3.169 13.116 0.833 RESID 106 (T): -6.371 0.625 0.996 -2.738 0.466 -0.774 RESID 107 (D): 3.562 -0.390 1.629 0.395 -3.343 -0.283 RESID 108 (G): -1.327 ----- 1.471 0.705 ----- 0.610 RESID 109 (E): -0.659 0.268 1.425 -0.797 0.667 0.147 RESID 110 (E): -2.388 -0.059 1.415 0.388 0.599 0.386 RESID 111 (I): -3.371 -0.180 3.427 -0.171 1.283 -0.243 RESID 112 (F): -3.841 0.181 0.694 2.408 3.689 0.580 RESID 113 (R): -3.850 0.223 2.387 0.250 0.961 1.722 RESID 114 (G): -3.478 ----- 1.128 -0.745 ----- -0.174 RESID 115 (N): -2.792 -0.302 0.315 0.304 -1.869 -0.029 RESID 116 (D): 0.020 -0.128 -0.261 1.587 -0.073 -0.360 RESID 117 (A): 1.037 0.185 -0.844 -0.174 1.417 0.713 RESID 118 (E): 0.168 -0.081 2.602 -1.095 -0.696 0.062 RESID 119 (C): 3.099 0.211 0.382 -1.151 13.390 0.629 RESID 120 (R): 1.456 -0.083 -1.162 0.605 0.858 0.056 RESID 121 (P): ----- -0.170 0.654 0.899 0.201 ----- RESID 122 (F): -1.308 -0.064 0.682 1.196 -2.257 -0.456 RESID 123 (T): 3.684 -0.426 -0.768 0.820 -0.909 0.204 DATA CS_STAT_INFO N RMS: 3.560 ppm Count: 113 Average Difference: 0.055 +/- 3.575 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 128 Average Difference: 0.001 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 1.238 ppm Count: 116 Average Difference: -0.279 +/- 1.211 ppm DATA CS_STAT_INFO CA RMS: 1.196 ppm Count: 117 Average Difference: -0.061 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 3.087 ppm Count: 106 Average Difference: -0.665 +/- 3.029 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 113 Average Difference: -0.146 +/- 0.535 ppm