For BMRB entry 25447: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.668 120.668 114.923 5.745 RESID 1 (M): HA 4.484 4.484 4.213 0.271 RESID 1 (M): CA 55.257 55.257 56.831 -1.574 RESID 1 (M): CB 34.517 34.517 33.126 1.391 RESID 1 (M): H 8.313 8.313 7.779 0.534 RESID 2 (Q): N 123.739 123.739 113.088 10.651 RESID 2 (Q): HA 4.030 4.030 3.726 0.304 RESID 2 (Q): CA 57.874 57.874 56.700 1.174 RESID 2 (Q): CB 29.938 29.938 26.113 3.825 RESID 2 (Q): H 9.455 9.455 7.631 1.824 RESID 3 (H): N 119.115 119.115 110.184 8.931 RESID 3 (H): HA 5.116 5.116 4.220 0.896 RESID 3 (H): CA 55.494 55.494 56.016 -0.522 RESID 3 (H): CB 31.015 31.015 27.507 3.508 RESID 3 (H): H 9.783 9.783 8.250 1.533 RESID 4 (A): N 122.648 122.648 122.800 -0.152 RESID 4 (A): HA 3.903 3.903 4.029 -0.126 RESID 4 (A): CA 56.479 56.479 54.587 1.893 RESID 4 (A): CB 19.194 19.194 18.940 0.254 RESID 4 (A): H 7.551 7.551 8.438 -0.887 RESID 5 (S): N 112.599 112.599 114.760 -2.161 RESID 5 (S): HA 4.298 4.298 4.157 0.141 RESID 5 (S): CA 62.117 62.117 62.053 0.064 RESID 5 (S): CB 62.334 62.334 62.611 -0.277 RESID 5 (S): H 8.736 8.736 8.409 0.327 RESID 6 (V): N 122.866 122.866 122.916 -0.050 RESID 6 (V): HA 4.105 4.105 3.726 0.379 RESID 6 (V): CA 65.732 65.732 66.422 -0.690 RESID 6 (V): CB 32.737 32.737 31.862 0.875 RESID 6 (V): H 7.660 7.660 7.830 -0.170 RESID 7 (I): N 121.715 121.715 119.795 1.920 RESID 7 (I): HA 4.224 4.224 4.050 0.174 RESID 7 (I): CA 65.329 65.329 65.794 -0.465 RESID 7 (I): CB 38.693 38.693 37.719 0.974 RESID 7 (I): H 8.519 8.519 7.674 0.845 RESID 8 (A): N 121.373 121.373 121.247 0.126 RESID 8 (A): HA 3.895 3.895 4.016 -0.121 RESID 8 (A): CA 56.257 56.257 55.282 0.975 RESID 8 (A): CB 18.640 18.640 18.012 0.628 RESID 8 (A): H 8.940 8.940 8.018 0.922 RESID 9 (Q): N 115.076 115.076 119.481 -4.405 RESID 9 (Q): HA 3.870 3.870 3.884 -0.014 RESID 9 (Q): CA 59.192 59.192 59.099 0.093 RESID 9 (Q): CB 28.138 28.138 28.523 -0.385 RESID 9 (Q): H 7.729 7.729 8.312 -0.583 RESID 10 (F): N 120.207 120.207 118.096 2.111 RESID 10 (F): HA 4.085 4.085 3.859 0.226 RESID 10 (F): CA 60.893 60.893 61.334 -0.440 RESID 10 (F): CB 38.932 38.932 37.904 1.028 RESID 10 (F): H 7.301 7.301 7.778 -0.477 RESID 11 (V): N 117.569 117.569 119.166 -1.597 RESID 11 (V): HA 3.307 3.307 4.221 -0.914 RESID 11 (V): CA 66.508 66.508 65.213 1.295 RESID 11 (V): CB 31.487 31.487 31.160 0.327 RESID 11 (V): H 8.370 8.370 7.806 0.564 RESID 12 (V): N 117.909 117.909 121.028 -3.119 RESID 12 (V): HA 3.741 3.741 3.668 0.073 RESID 12 (V): CA 65.876 65.876 66.855 -0.979 RESID 12 (V): CB 31.312 31.312 30.934 0.378 RESID 12 (V): H 8.294 8.294 8.556 -0.262 RESID 13 (E): N 117.918 117.918 118.151 -0.233 RESID 13 (E): HA 3.742 3.742 4.003 -0.261 RESID 13 (E): CA 59.307 59.307 58.278 1.030 RESID 13 (E): CB 29.489 29.489 29.176 0.313 RESID 13 (E): H 7.750 7.750 8.047 -0.297 RESID 14 (E): N 113.478 113.478 117.487 -4.009 RESID 14 (E): HA 3.778 3.778 4.127 -0.349 RESID 14 (E): CA 56.800 56.800 58.756 -1.956 RESID 14 (E): CB 29.643 29.643 30.113 -0.470 RESID 14 (E): H 7.603 7.603 8.156 -0.553 RESID 15 (F): N 114.193 114.193 114.766 -0.573 RESID 15 (F): HA 4.939 4.939 4.628 0.311 RESID 15 (F): CA 58.095 58.095 58.492 -0.397 RESID 15 (F): CB 42.095 42.095 42.341 -0.246 RESID 15 (F): H 7.908 7.908 7.507 0.401 RESID 16 (L): N 121.492 121.492 121.718 -0.226 RESID 16 (L): HA 4.967 4.967 4.797 0.170 RESID 16 (L): CA 52.377 52.377 52.200 0.177 RESID 16 (L): CB 44.733 44.733 43.436 1.297 RESID 16 (L): H 8.015 8.015 8.053 -0.038 RESID 17 (P): HA 4.383 4.383 4.416 -0.033 RESID 17 (P): CA 64.858 64.858 63.893 0.965 RESID 17 (P): CB 31.829 31.829 31.824 0.005 RESID 18 (D): N 116.508 116.508 118.351 -1.843 RESID 18 (D): HA 4.568 4.568 4.698 -0.130 RESID 18 (D): CA 54.688 54.688 54.044 0.644 RESID 18 (D): CB 40.626 40.626 40.516 0.110 RESID 18 (D): H 8.399 8.399 8.614 -0.215 RESID 19 (V): N 122.135 122.135 120.822 1.313 RESID 19 (V): HA 4.118 4.118 4.150 -0.032 RESID 19 (V): CA 61.293 61.293 60.498 0.795 RESID 19 (V): CB 33.582 33.582 33.458 0.124 RESID 19 (V): H 7.760 7.760 7.249 0.511 RESID 20 (A): N 129.301 129.301 130.828 -1.527 RESID 20 (A): HA 4.599 4.599 4.493 0.106 RESID 20 (A): CA 50.270 50.270 50.227 0.042 RESID 20 (A): CB 17.428 17.428 18.266 -0.838 RESID 20 (A): H 8.761 8.761 8.343 0.418 RESID 21 (P): HA 4.077 4.077 4.158 -0.081 RESID 21 (P): CA 66.203 66.203 65.369 0.834 RESID 21 (P): CB 31.408 31.408 31.748 -0.340 RESID 22 (A): N 116.106 116.106 117.786 -1.680 RESID 22 (A): HA 4.117 4.117 4.130 -0.013 RESID 22 (A): CA 53.996 53.996 54.145 -0.149 RESID 22 (A): CB 18.844 18.844 18.205 0.639 RESID 22 (A): H 8.064 8.064 7.900 0.164 RESID 23 (D): N 115.541 115.541 118.089 -2.548 RESID 23 (D): HA 4.677 4.677 4.630 0.047 RESID 23 (D): CA 54.336 54.336 53.934 0.402 RESID 23 (D): CB 41.353 41.353 40.961 0.392 RESID 23 (D): H 8.003 8.003 8.150 -0.147 RESID 24 (V): N 121.517 121.517 120.645 0.872 RESID 24 (V): HA 3.821 3.821 4.145 -0.324 RESID 24 (V): CA 62.345 62.345 62.005 0.340 RESID 24 (V): CB 31.733 31.733 33.337 -1.604 RESID 24 (V): H 7.069 7.069 7.416 -0.347 RESID 25 (D): N 129.329 129.329 126.889 2.440 RESID 25 (D): HA 4.574 4.574 4.824 -0.250 RESID 25 (D): CA 54.566 54.566 53.520 1.046 RESID 25 (D): CB 42.333 42.333 41.565 0.768 RESID 25 (D): H 8.474 8.474 8.691 -0.217 RESID 26 (V): N 121.920 121.920 120.269 1.651 RESID 26 (V): HA 4.108 4.108 4.055 0.053 RESID 26 (V): CA 64.518 64.518 63.593 0.925 RESID 26 (V): CB 31.198 31.198 32.094 -0.896 RESID 26 (V): H 8.591 8.591 8.586 0.005 RESID 27 (D): N 116.286 116.286 118.908 -2.622 RESID 27 (D): HA 5.145 5.145 4.638 0.507 RESID 27 (D): CA 54.181 54.181 55.198 -1.017 RESID 27 (D): CB 42.575 42.575 40.536 2.039 RESID 27 (D): H 8.609 8.609 8.245 0.364 RESID 28 (L): N 125.116 125.116 122.008 3.108 RESID 28 (L): HA 4.011 4.011 4.474 -0.463 RESID 28 (L): CA 56.087 56.087 54.339 1.748 RESID 28 (L): CB 43.321 43.321 43.846 -0.525 RESID 28 (L): H 7.374 7.374 7.320 0.054 RESID 29 (D): N 125.924 125.924 125.227 0.697 RESID 29 (D): HA 4.834 4.834 4.639 0.195 RESID 29 (D): CA 53.920 53.920 55.005 -1.085 RESID 29 (D): CB 41.379 41.379 41.482 -0.103 RESID 29 (D): H 8.699 8.699 8.621 0.078 RESID 30 (L): N 129.975 129.975 123.704 6.271 RESID 30 (L): HA 3.917 3.917 4.150 -0.233 RESID 30 (L): CA 56.388 56.388 57.325 -0.938 RESID 30 (L): CB 42.239 42.239 42.576 -0.337 RESID 30 (L): H 9.718 9.718 8.437 1.281 RESID 31 (V): N 121.212 121.212 117.743 3.469 RESID 31 (V): HA 4.193 4.193 3.591 0.602 RESID 31 (V): CA 64.433 64.433 66.699 -2.266 RESID 31 (V): CB 32.175 32.175 31.698 0.477 RESID 31 (V): H 8.163 8.163 7.731 0.432 RESID 32 (D): N 124.893 124.893 118.689 6.204 RESID 32 (D): HA 4.358 4.358 4.324 0.034 RESID 32 (D): CA 57.225 57.225 56.798 0.427 RESID 32 (D): CB 40.735 40.735 40.092 0.643 RESID 32 (D): H 9.385 9.385 8.770 0.615 RESID 33 (N): N 111.484 111.484 116.554 -5.070 RESID 33 (N): HA 4.720 4.720 4.559 0.161 RESID 33 (N): CA 53.886 53.886 53.926 -0.040 RESID 33 (N): CB 39.006 39.006 39.227 -0.221 RESID 33 (N): H 7.396 7.396 7.634 -0.238 RESID 34 (G): N 106.957 106.957 106.440 0.517 RESID 34 (G): CA 46.607 46.607 45.668 0.939 RESID 34 (G): H 7.618 7.618 7.867 -0.249 RESID 35 (V): N 120.424 120.424 118.616 1.808 RESID 35 (V): HA 3.766 3.766 3.566 0.200 RESID 35 (V): CA 65.125 65.125 65.122 0.003 RESID 35 (V): CB 31.879 31.879 31.831 0.048 RESID 35 (V): H 7.792 7.792 7.860 -0.068 RESID 36 (I): N 116.364 116.364 119.813 -3.449 RESID 36 (I): HA 3.737 3.737 3.958 -0.221 RESID 36 (I): CA 60.685 60.685 61.736 -1.051 RESID 36 (I): CB 38.807 38.807 37.683 1.124 RESID 36 (I): H 7.331 7.331 7.972 -0.641 RESID 37 (D): N 127.306 127.306 127.794 -0.488 RESID 37 (D): HA 4.664 4.664 4.742 -0.078 RESID 37 (D): CA 51.616 51.616 52.890 -1.274 RESID 37 (D): CB 41.209 41.209 42.788 -1.579 RESID 37 (D): H 7.874 7.874 7.975 -0.101 RESID 38 (A): N 120.352 120.352 123.034 -2.682 RESID 38 (A): HA 3.995 3.995 4.105 -0.110 RESID 38 (A): CA 56.292 56.292 55.361 0.930 RESID 38 (A): CB 18.312 18.312 18.587 -0.275 RESID 38 (A): H 8.244 8.244 8.330 -0.086 RESID 39 (L): N 117.438 117.438 118.354 -0.916 RESID 39 (L): HA 4.250 4.250 4.192 0.058 RESID 39 (L): CA 57.355 57.355 57.063 0.292 RESID 39 (L): CB 41.236 41.236 41.163 0.073 RESID 39 (L): H 7.688 7.688 8.405 -0.717 RESID 40 (G): N 112.015 112.015 107.861 4.154 RESID 40 (G): CA 48.099 48.099 47.179 0.920 RESID 40 (G): H 8.732 8.732 8.317 0.415 RESID 41 (L): N 122.983 122.983 123.445 -0.462 RESID 41 (L): HA 3.851 3.851 4.137 -0.286 RESID 41 (L): CA 58.332 58.332 57.731 0.601 RESID 41 (L): CB 41.639 41.639 42.023 -0.384 RESID 41 (L): H 8.548 8.548 8.344 0.204 RESID 42 (L): N 116.076 116.076 119.994 -3.918 RESID 42 (L): HA 4.028 4.028 3.897 0.131 RESID 42 (L): CA 58.064 58.064 58.521 -0.457 RESID 42 (L): CB 40.940 40.940 41.813 -0.873 RESID 42 (L): H 7.168 7.168 7.637 -0.469 RESID 43 (K): N 119.831 119.831 119.103 0.728 RESID 43 (K): HA 4.284 4.284 4.037 0.247 RESID 43 (K): CA 59.644 59.644 60.060 -0.416 RESID 43 (K): CB 32.527 32.527 32.365 0.162 RESID 43 (K): H 7.640 7.640 8.290 -0.650 RESID 44 (V): N 121.046 121.046 120.449 0.597 RESID 44 (V): HA 3.949 3.949 4.051 -0.102 RESID 44 (V): CB 31.643 31.643 31.972 -0.329 RESID 44 (V): H 8.269 8.269 7.949 0.320 RESID 45 (I): N 119.333 119.333 119.400 -0.067 RESID 45 (I): HA 3.404 3.404 3.608 -0.204 RESID 45 (I): CA 66.148 66.148 63.808 2.340 RESID 45 (I): CB 38.277 38.277 37.145 1.132 RESID 45 (I): H 8.145 8.145 7.762 0.383 RESID 46 (A): N 121.213 121.213 123.569 -2.356 RESID 46 (A): HA 4.257 4.257 4.096 0.161 RESID 46 (A): CA 55.164 55.164 55.270 -0.106 RESID 46 (A): CB 18.368 18.368 18.343 0.025 RESID 46 (A): H 7.792 7.792 8.236 -0.444 RESID 47 (W): N 121.416 121.416 120.046 1.370 RESID 47 (W): HA 4.234 4.234 4.449 -0.215 RESID 47 (W): CA 61.670 61.670 59.574 2.096 RESID 47 (W): CB 28.239 28.239 29.403 -1.164 RESID 47 (W): H 8.093 8.093 7.944 0.149 RESID 48 (L): N 118.963 118.963 121.021 -2.058 RESID 48 (L): HA 3.586 3.586 2.723 0.863 RESID 48 (L): CA 58.195 58.195 57.729 0.466 RESID 48 (L): CB 42.251 42.251 41.173 1.078 RESID 48 (L): H 8.693 8.693 7.214 1.479 RESID 49 (E): N 119.131 119.131 117.439 1.692 RESID 49 (E): HA 4.050 4.050 3.992 0.058 RESID 49 (E): CA 59.862 59.862 58.944 0.918 RESID 49 (E): CB 29.586 29.586 28.776 0.810 RESID 49 (E): H 7.771 7.771 7.942 -0.171 RESID 50 (D): N 119.941 119.941 120.068 -0.127 RESID 50 (D): HA 4.237 4.237 4.403 -0.166 RESID 50 (D): CA 57.355 57.355 56.983 0.372 RESID 50 (D): CB 42.383 42.383 40.940 1.443 RESID 50 (D): H 7.697 7.697 7.569 0.128 RESID 51 (R): N 116.911 116.911 117.743 -0.832 RESID 51 (R): HA 3.736 3.736 4.008 -0.272 RESID 51 (R): CA 56.364 56.364 58.404 -2.040 RESID 51 (R): CB 29.315 29.315 30.258 -0.943 RESID 51 (R): H 8.881 8.881 7.826 1.055 RESID 52 (F): N 112.328 112.328 116.437 -4.109 RESID 52 (F): HA 4.675 4.675 4.632 0.043 RESID 52 (F): CA 57.413 57.413 57.993 -0.580 RESID 52 (F): CB 40.892 40.892 39.343 1.549 RESID 52 (F): H 7.284 7.284 7.502 -0.218 RESID 53 (G): N 109.826 109.826 108.795 1.031 RESID 53 (G): CA 46.801 46.801 45.601 1.200 RESID 53 (G): H 7.427 7.427 7.939 -0.512 RESID 54 (I): N 119.127 119.127 115.078 4.049 RESID 54 (I): HA 3.951 3.951 4.508 -0.557 RESID 54 (I): CA 60.685 60.685 59.348 1.337 RESID 54 (I): CB 39.490 39.490 39.885 -0.395 RESID 54 (I): H 6.876 6.876 7.594 -0.718 RESID 55 (A): N 129.823 129.823 124.390 5.433 RESID 55 (A): HA 4.414 4.414 4.564 -0.150 RESID 55 (A): CA 51.610 51.610 50.643 0.967 RESID 55 (A): CB 19.262 19.262 20.148 -0.886 RESID 55 (A): H 8.499 8.499 8.301 0.198 RESID 56 (A): N 126.300 126.300 126.665 -0.365 RESID 56 (A): HA 4.269 4.269 4.085 0.184 RESID 56 (A): CA 53.474 53.474 54.587 -1.113 RESID 56 (A): CB 19.244 19.244 18.421 0.823 RESID 56 (A): H 8.641 8.641 8.983 -0.342 RESID 57 (D): N 116.395 116.395 117.275 -0.880 RESID 57 (D): HA 4.479 4.479 4.362 0.117 RESID 57 (D): CA 55.226 55.226 56.393 -1.167 RESID 57 (D): CB 40.922 40.922 39.963 0.959 RESID 57 (D): H 8.337 8.337 8.561 -0.224 RESID 58 (D): N 118.557 118.557 118.834 -0.277 RESID 58 (D): HA 4.636 4.636 4.431 0.205 RESID 58 (D): CA 55.144 55.144 55.803 -0.659 RESID 58 (D): CB 41.504 41.504 41.563 -0.059 RESID 58 (D): H 8.027 8.027 7.942 0.085 RESID 59 (V): N 118.898 118.898 118.433 0.465 RESID 59 (V): HA 4.176 4.176 4.266 -0.090 RESID 59 (V): CA 62.300 62.300 61.133 1.167 RESID 59 (V): CB 33.078 33.078 34.868 -1.790 RESID 59 (V): H 7.716 7.716 7.488 0.228 RESID 60 (E): N 122.888 122.888 126.534 -3.646 RESID 60 (E): HA 4.284 4.284 4.424 -0.140 RESID 60 (E): CA 56.546 56.546 55.945 0.601 RESID 60 (E): CB 29.782 29.782 30.583 -0.801 RESID 60 (E): H 8.367 8.367 8.395 -0.028 RESID 61 (L): N 124.827 124.827 125.049 -0.222 RESID 61 (L): HA 4.358 4.358 4.458 -0.100 RESID 61 (L): CA 54.816 54.816 54.300 0.516 RESID 61 (L): CB 41.937 41.937 42.547 -0.610 RESID 61 (L): H 8.198 8.198 8.402 -0.204 RESID 62 (S): N 118.715 118.715 119.454 -0.739 RESID 62 (S): HA 4.809 4.809 4.957 -0.148 RESID 62 (S): CA 55.732 55.732 55.603 0.129 RESID 62 (S): CB 64.017 64.017 65.029 -1.012 RESID 62 (S): H 8.137 8.137 8.291 -0.154 RESID 63 (P): HA 4.253 4.253 4.305 -0.052 RESID 63 (P): CA 64.896 64.896 65.154 -0.258 RESID 63 (P): CB 32.052 32.052 31.830 0.222 RESID 64 (E): N 116.554 116.554 119.127 -2.573 RESID 64 (E): HA 3.873 3.873 4.151 -0.278 RESID 64 (E): CA 58.719 58.719 58.876 -0.157 RESID 64 (E): CB 28.681 28.681 29.250 -0.569 RESID 64 (E): H 8.316 8.316 8.525 -0.209 RESID 65 (H): N 115.487 115.487 119.672 -4.185 RESID 65 (H): HA 4.280 4.280 4.258 0.022 RESID 65 (H): CA 57.652 57.652 58.145 -0.493 RESID 65 (H): CB 29.882 29.882 29.465 0.417 RESID 65 (H): H 7.274 7.274 8.364 -1.090 RESID 66 (F): N 116.127 116.127 116.690 -0.563 RESID 66 (F): HA 4.766 4.766 4.685 0.081 RESID 66 (F): CA 55.782 55.782 57.479 -1.697 RESID 66 (F): CB 38.908 38.908 37.738 1.170 RESID 66 (F): H 7.239 7.239 7.840 -0.601 RESID 67 (R): N 112.468 112.468 119.976 -7.508 RESID 67 (R): HA 4.085 4.085 3.995 0.090 RESID 67 (R): CA 58.287 58.287 59.221 -0.934 RESID 67 (R): CB 31.760 31.760 30.424 1.336 RESID 67 (R): H 6.628 6.628 7.918 -1.290 RESID 68 (S): N 109.305 109.305 110.360 -1.055 RESID 68 (S): HA 4.980 4.980 4.746 0.234 RESID 68 (S): CA 55.785 55.785 56.842 -1.057 RESID 68 (S): CB 67.691 67.691 66.515 1.176 RESID 68 (S): H 8.145 8.145 7.344 0.801 RESID 69 (I): N 122.602 122.602 122.690 -0.088 RESID 69 (I): HA 3.676 3.676 3.720 -0.044 RESID 69 (I): CA 66.754 66.754 65.290 1.464 RESID 69 (I): CB 37.296 37.296 37.594 -0.298 RESID 69 (I): H 9.775 9.775 9.112 0.663 RESID 70 (R): N 118.764 118.764 118.527 0.237 RESID 70 (R): HA 3.955 3.955 3.882 0.073 RESID 70 (R): CA 60.533 60.533 60.156 0.377 RESID 70 (R): CB 30.418 30.418 29.543 0.875 RESID 70 (R): H 8.910 8.910 8.485 0.425 RESID 71 (S): N 117.670 117.670 115.260 2.410 RESID 71 (S): HA 4.330 4.330 4.166 0.164 RESID 71 (S): CA 62.287 62.287 61.460 0.827 RESID 71 (S): CB 63.278 63.278 62.765 0.513 RESID 71 (S): H 8.518 8.518 7.455 1.063 RESID 72 (I): N 127.447 127.447 121.917 5.530 RESID 72 (I): HA 3.910 3.910 3.533 0.377 RESID 72 (I): CA 66.811 66.811 63.561 3.250 RESID 72 (I): CB 38.398 38.398 36.320 2.078 RESID 72 (I): H 8.762 8.762 7.338 1.424 RESID 73 (D): N 121.636 121.636 120.632 1.004 RESID 73 (D): HA 4.013 4.013 4.314 -0.301 RESID 73 (D): CA 59.148 59.148 57.465 1.683 RESID 73 (D): CB 43.540 43.540 40.636 2.904 RESID 73 (D): H 8.677 8.677 7.895 0.782 RESID 74 (A): N 118.793 118.793 121.820 -3.027 RESID 74 (A): HA 4.044 4.044 3.970 0.074 RESID 74 (A): CA 55.321 55.321 55.191 0.131 RESID 74 (A): CB 17.945 17.945 18.444 -0.499 RESID 74 (A): H 8.005 8.005 7.569 0.436 RESID 75 (F): N 121.235 121.235 119.904 1.331 RESID 75 (F): HA 4.038 4.038 4.073 -0.035 RESID 75 (F): CA 61.015 61.015 61.933 -0.918 RESID 75 (F): CB 38.837 38.837 39.421 -0.584 RESID 75 (F): H 8.353 8.353 8.482 -0.129 RESID 76 (V): N 120.866 120.866 119.044 1.822 RESID 76 (V): HA 2.943 2.943 3.358 -0.415 RESID 76 (V): CA 66.901 66.901 66.889 0.012 RESID 76 (V): CB 31.247 31.247 31.280 -0.033 RESID 76 (V): H 8.544 8.544 8.343 0.201 RESID 77 (V): N 121.408 121.408 119.744 1.664 RESID 77 (V): HA 3.495 3.495 3.652 -0.157 RESID 77 (V): CA 66.833 66.833 66.490 0.343 RESID 77 (V): CB 31.930 31.930 31.177 0.753 RESID 77 (V): H 8.708 8.708 8.107 0.601 RESID 78 (G): N 106.402 106.402 107.246 -0.844 RESID 78 (G): CA 46.840 46.840 47.000 -0.160 RESID 78 (G): H 7.945 7.945 8.614 -0.669 RESID 79 (A): N 121.146 121.146 122.267 -1.121 RESID 79 (A): HA 4.207 4.207 3.965 0.242 RESID 79 (A): CA 52.929 52.929 54.435 -1.506 RESID 79 (A): CB 19.261 19.261 18.447 0.814 RESID 79 (A): H 7.639 7.639 7.473 0.166 RESID 80 (T): N 107.668 107.668 109.590 -1.922 RESID 80 (T): HA 4.443 4.443 4.389 0.054 RESID 80 (T): CA 61.406 61.406 62.654 -1.248 RESID 80 (T): CB 70.767 70.767 70.071 0.696 RESID 80 (T): H 7.449 7.449 7.688 -0.239 RESID 81 (T): N 119.953 119.953 117.143 2.810 RESID 81 (T): HA 4.665 4.665 4.811 -0.146 RESID 81 (T): CA 60.412 60.412 59.303 1.109 RESID 81 (T): CB 70.113 70.113 69.251 0.862 RESID 81 (T): H 7.685 7.685 7.980 -0.295 RESID 82 (P): HA 4.689 4.689 4.346 0.343 RESID 82 (P): CA 61.688 61.688 62.383 -0.695 RESID 82 (P): CB 30.969 30.969 31.163 -0.194 RESID 83 (P): HA 4.481 4.481 4.328 0.153 RESID 83 (P): CA 62.931 62.931 62.459 0.472 RESID 83 (P): CB 32.193 32.193 32.151 0.042 RESID 84 (V): N 120.691 120.691 121.818 -1.127 RESID 84 (V): HA 4.093 4.093 4.140 -0.047 RESID 84 (V): CA 62.339 62.339 61.882 0.457 RESID 84 (V): CB 32.851 32.851 32.727 0.124 RESID 84 (V): H 8.257 8.257 8.188 0.069 RESID 85 (E): N 127.655 127.655 122.487 5.168 RESID 85 (E): HA 4.284 4.284 3.803 0.481 RESID 85 (E): CA 56.754 56.754 56.679 0.075 RESID 85 (E): CB 30.559 30.559 27.965 2.594 RESID 85 (E): H 8.202 8.202 8.785 -0.583 RESID 86 (A): N 126.437 126.437 120.520 5.917 RESID 86 (A): HA 4.051 4.051 4.131 -0.080 RESID 86 (A): CA 52.148 52.148 52.593 -0.445 RESID 86 (A): CB 19.460 19.460 19.646 -0.186 RESID 86 (A): H 8.323 8.323 8.123 0.200 RESID 87 (K): N 121.796 121.796 122.265 -0.469 RESID 87 (K): HA 4.347 4.347 3.958 0.389 RESID 87 (K): CA 56.297 56.297 58.511 -2.214 RESID 87 (K): CB 33.276 33.276 32.144 1.133 RESID 87 (K): H 8.333 8.333 8.596 -0.263 RESID 88 (L): N 125.576 125.576 119.479 6.097 RESID 88 (L): HA 3.907 3.907 4.117 -0.210 RESID 88 (L): CA 55.772 55.772 56.767 -0.995 RESID 88 (L): CB 42.472 42.472 41.790 0.682 RESID 88 (L): H 8.444 8.444 8.077 0.367 N HA C CA CB H RESID 2 (Q): 10.651 0.304 ----- 1.174 3.825 1.824 RESID 3 (H): 8.931 0.896 ----- -0.522 3.508 1.533 RESID 4 (A): -0.152 -0.126 ----- 1.893 0.254 -0.887 RESID 5 (S): -2.161 0.141 ----- 0.064 -0.277 0.327 RESID 6 (V): -0.050 0.379 ----- -0.690 0.875 -0.170 RESID 7 (I): 1.920 0.174 ----- -0.465 0.974 0.845 RESID 8 (A): 0.126 -0.121 ----- 0.975 0.628 0.922 RESID 9 (Q): -4.405 -0.014 ----- 0.093 -0.385 -0.583 RESID 10 (F): 2.111 0.226 ----- -0.440 1.028 -0.477 RESID 11 (V): -1.597 -0.914 ----- 1.295 0.327 0.564 RESID 12 (V): -3.119 0.073 ----- -0.979 0.378 -0.262 RESID 13 (E): -0.233 -0.261 ----- 1.030 0.313 -0.297 RESID 14 (E): -4.009 -0.349 ----- -1.956 -0.470 -0.553 RESID 15 (F): -0.573 0.311 ----- -0.397 -0.246 0.401 RESID 16 (L): -0.226 0.170 ----- 0.177 1.297 -0.038 RESID 17 (P): ----- -0.033 ----- 0.965 0.005 ----- RESID 18 (D): -1.843 -0.130 ----- 0.644 0.110 -0.215 RESID 19 (V): 1.313 -0.032 ----- 0.795 0.124 0.511 RESID 20 (A): -1.527 0.106 ----- 0.042 -0.838 0.418 RESID 21 (P): ----- -0.081 ----- 0.834 -0.340 ----- RESID 22 (A): -1.680 -0.013 ----- -0.149 0.639 0.164 RESID 23 (D): -2.548 0.047 ----- 0.402 0.392 -0.147 RESID 24 (V): 0.872 -0.324 ----- 0.340 -1.604 -0.347 RESID 25 (D): 2.440 -0.250 ----- 1.046 0.768 -0.217 RESID 26 (V): 1.651 0.053 ----- 0.925 -0.896 0.005 RESID 27 (D): -2.622 0.507 ----- -1.017 2.039 0.364 RESID 28 (L): 3.108 -0.463 ----- 1.748 -0.525 0.054 RESID 29 (D): 0.697 0.195 ----- -1.085 -0.103 0.078 RESID 30 (L): 6.271 -0.233 ----- -0.938 -0.337 1.281 RESID 31 (V): 3.469 0.602 ----- -2.266 0.477 0.432 RESID 32 (D): 6.204 0.034 ----- 0.427 0.643 0.615 RESID 33 (N): -5.070 0.161 ----- -0.040 -0.221 -0.238 RESID 34 (G): 0.517 ----- ----- 0.939 ----- -0.249 RESID 35 (V): 1.808 0.200 ----- 0.003 0.048 -0.068 RESID 36 (I): -3.449 -0.221 ----- -1.051 1.124 -0.641 RESID 37 (D): -0.488 -0.078 ----- -1.274 -1.579 -0.101 RESID 38 (A): -2.682 -0.110 ----- 0.930 -0.275 -0.086 RESID 39 (L): -0.916 0.058 ----- 0.292 0.073 -0.717 RESID 40 (G): 4.154 ----- ----- 0.920 ----- 0.415 RESID 41 (L): -0.462 -0.286 ----- 0.601 -0.384 0.204 RESID 42 (L): -3.918 0.131 ----- -0.457 -0.873 -0.469 RESID 43 (K): 0.728 0.247 ----- -0.416 0.162 -0.650 RESID 44 (V): 0.597 -0.102 ----- ----- -0.329 0.320 RESID 45 (I): -0.067 -0.204 ----- 2.340 1.132 0.383 RESID 46 (A): -2.356 0.161 ----- -0.106 0.025 -0.444 RESID 47 (W): 1.370 -0.215 ----- 2.096 -1.164 0.149 RESID 48 (L): -2.058 0.863 ----- 0.466 1.078 1.479 RESID 49 (E): 1.692 0.058 ----- 0.918 0.810 -0.171 RESID 50 (D): -0.127 -0.166 ----- 0.372 1.443 0.128 RESID 51 (R): -0.832 -0.272 ----- -2.040 -0.943 1.055 RESID 52 (F): -4.109 0.043 ----- -0.580 1.549 -0.218 RESID 53 (G): 1.031 ----- ----- 1.200 ----- -0.512 RESID 54 (I): 4.049 -0.557 ----- 1.337 -0.395 -0.718 RESID 55 (A): 5.433 -0.150 ----- 0.967 -0.886 0.198 RESID 56 (A): -0.365 0.184 ----- -1.113 0.823 -0.342 RESID 57 (D): -0.880 0.117 ----- -1.167 0.959 -0.224 RESID 58 (D): -0.277 0.205 ----- -0.659 -0.059 0.085 RESID 59 (V): 0.465 -0.090 ----- 1.167 -1.790 0.228 RESID 60 (E): -3.646 -0.140 ----- 0.601 -0.801 -0.028 RESID 61 (L): -0.222 -0.100 ----- 0.516 -0.610 -0.204 RESID 62 (S): -0.739 -0.148 ----- 0.129 -1.012 -0.154 RESID 63 (P): ----- -0.052 ----- -0.258 0.222 ----- RESID 64 (E): -2.573 -0.278 ----- -0.157 -0.569 -0.209 RESID 65 (H): -4.185 0.022 ----- -0.493 0.417 -1.090 RESID 66 (F): -0.563 0.081 ----- -1.697 1.170 -0.601 RESID 67 (R): -7.508 0.090 ----- -0.934 1.336 -1.290 RESID 68 (S): -1.055 0.234 ----- -1.057 1.176 0.801 RESID 69 (I): -0.088 -0.044 ----- 1.464 -0.298 0.663 RESID 70 (R): 0.237 0.073 ----- 0.377 0.875 0.425 RESID 71 (S): 2.410 0.164 ----- 0.827 0.513 1.063 RESID 72 (I): 5.530 0.377 ----- 3.250 2.078 1.424 RESID 73 (D): 1.004 -0.301 ----- 1.683 2.904 0.782 RESID 74 (A): -3.027 0.074 ----- 0.131 -0.499 0.436 RESID 75 (F): 1.331 -0.035 ----- -0.918 -0.584 -0.129 RESID 76 (V): 1.822 -0.415 ----- 0.012 -0.033 0.201 RESID 77 (V): 1.664 -0.157 ----- 0.343 0.753 0.601 RESID 78 (G): -0.844 ----- ----- -0.160 ----- -0.669 RESID 79 (A): -1.121 0.242 ----- -1.506 0.814 0.166 RESID 80 (T): -1.922 0.054 ----- -1.248 0.696 -0.239 RESID 81 (T): 2.810 -0.146 ----- 1.109 0.862 -0.295 RESID 82 (P): ----- 0.343 ----- -0.695 -0.194 ----- RESID 83 (P): ----- 0.153 ----- 0.472 0.042 ----- RESID 84 (V): -1.127 -0.047 ----- 0.457 0.124 0.069 RESID 85 (E): 5.168 0.481 ----- 0.075 2.594 -0.583 RESID 86 (A): 5.917 -0.080 ----- -0.445 -0.186 0.200 RESID 87 (K): -0.469 0.389 ----- -2.214 1.133 -0.263 RESID 88 (L): 6.097 -0.210 ----- -0.995 0.682 0.367 DATA CS_STAT_INFO N RMS: 3.196 ppm Count: 83 Average Difference: -0.331 +/- 3.199 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 92 Average Difference: -0.035 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 87 Average Difference: -0.077 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 1.082 ppm Count: 84 Average Difference: -0.332 +/- 1.036 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 83 Average Difference: -0.083 +/- 0.599 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.668 120.668 124.727 -4.059 RESID 1 (M): HA 4.484 4.484 4.395 0.089 RESID 1 (M): CA 55.257 55.257 55.040 0.217 RESID 1 (M): CB 34.517 34.517 31.711 2.806 RESID 1 (M): H 8.313 8.313 8.640 -0.327 RESID 2 (Q): N 123.739 123.739 116.842 6.897 RESID 2 (Q): HA 4.030 4.030 3.670 0.360 RESID 2 (Q): CA 57.874 57.874 56.425 1.449 RESID 2 (Q): CB 29.938 29.938 26.033 3.905 RESID 2 (Q): H 9.455 9.455 8.024 1.431 RESID 3 (H): N 119.115 119.115 109.185 9.930 RESID 3 (H): HA 5.116 5.116 4.280 0.836 RESID 3 (H): CA 55.494 55.494 56.675 -1.181 RESID 3 (H): CB 31.015 31.015 27.162 3.853 RESID 3 (H): H 9.783 9.783 8.368 1.415 RESID 4 (A): N 122.648 122.648 123.110 -0.462 RESID 4 (A): HA 3.903 3.903 4.149 -0.246 RESID 4 (A): CA 56.479 56.479 55.414 1.065 RESID 4 (A): CB 19.194 19.194 18.655 0.538 RESID 4 (A): H 7.551 7.551 8.432 -0.881 RESID 5 (S): N 112.599 112.599 114.191 -1.592 RESID 5 (S): HA 4.298 4.298 4.282 0.016 RESID 5 (S): CA 62.117 62.117 61.242 0.875 RESID 5 (S): CB 62.334 62.334 62.258 0.076 RESID 5 (S): H 8.736 8.736 8.290 0.446 RESID 6 (V): N 122.866 122.866 123.457 -0.591 RESID 6 (V): HA 4.105 4.105 3.814 0.291 RESID 6 (V): CA 65.732 65.732 66.368 -0.636 RESID 6 (V): CB 32.737 32.737 31.480 1.257 RESID 6 (V): H 7.660 7.660 7.763 -0.103 RESID 7 (I): N 121.715 121.715 119.901 1.814 RESID 7 (I): HA 4.224 4.224 4.121 0.103 RESID 7 (I): CA 65.329 65.329 65.829 -0.500 RESID 7 (I): CB 38.693 38.693 37.517 1.176 RESID 7 (I): H 8.519 8.519 7.761 0.758 RESID 8 (A): N 121.373 121.373 121.770 -0.397 RESID 8 (A): HA 3.895 3.895 4.001 -0.106 RESID 8 (A): CA 56.257 56.257 55.404 0.853 RESID 8 (A): CB 18.640 18.640 18.052 0.588 RESID 8 (A): H 8.940 8.940 7.844 1.096 RESID 9 (Q): N 115.076 115.076 118.622 -3.546 RESID 9 (Q): HA 3.870 3.870 3.895 -0.025 RESID 9 (Q): CA 59.192 59.192 58.937 0.255 RESID 9 (Q): CB 28.138 28.138 28.604 -0.466 RESID 9 (Q): H 7.729 7.729 7.901 -0.172 RESID 10 (F): N 120.207 120.207 119.308 0.899 RESID 10 (F): HA 4.085 4.085 3.806 0.279 RESID 10 (F): CA 60.893 60.893 61.633 -0.740 RESID 10 (F): CB 38.932 38.932 37.829 1.103 RESID 10 (F): H 7.301 7.301 7.890 -0.589 RESID 11 (V): N 117.569 117.569 117.222 0.347 RESID 11 (V): HA 3.307 3.307 3.885 -0.578 RESID 11 (V): CA 66.508 66.508 65.812 0.696 RESID 11 (V): CB 31.487 31.487 31.506 -0.019 RESID 11 (V): H 8.370 8.370 7.731 0.639 RESID 12 (V): N 117.909 117.909 121.117 -3.208 RESID 12 (V): HA 3.741 3.741 3.573 0.168 RESID 12 (V): CA 65.876 65.876 66.624 -0.748 RESID 12 (V): CB 31.312 31.312 31.649 -0.337 RESID 12 (V): H 8.294 8.294 8.276 0.018 RESID 13 (E): N 117.918 117.918 118.104 -0.186 RESID 13 (E): HA 3.742 3.742 3.977 -0.235 RESID 13 (E): CA 59.307 59.307 58.336 0.971 RESID 13 (E): CB 29.489 29.489 29.169 0.320 RESID 13 (E): H 7.750 7.750 8.403 -0.653 RESID 14 (E): N 113.478 113.478 117.877 -4.399 RESID 14 (E): HA 3.778 3.778 4.125 -0.347 RESID 14 (E): CA 56.800 56.800 58.693 -1.893 RESID 14 (E): CB 29.643 29.643 30.221 -0.578 RESID 14 (E): H 7.603 7.603 7.976 -0.373 RESID 15 (F): N 114.193 114.193 115.678 -1.485 RESID 15 (F): HA 4.939 4.939 4.573 0.366 RESID 15 (F): CA 58.095 58.095 58.515 -0.420 RESID 15 (F): CB 42.095 42.095 42.217 -0.122 RESID 15 (F): H 7.908 7.908 7.552 0.356 RESID 16 (L): N 121.492 121.492 121.731 -0.239 RESID 16 (L): HA 4.967 4.967 4.794 0.173 RESID 16 (L): CA 52.377 52.377 52.163 0.214 RESID 16 (L): CB 44.733 44.733 43.402 1.331 RESID 16 (L): H 8.015 8.015 7.959 0.056 RESID 17 (P): HA 4.383 4.383 4.382 0.001 RESID 17 (P): CA 64.858 64.858 64.061 0.798 RESID 17 (P): CB 31.829 31.829 31.839 -0.010 RESID 18 (D): N 116.508 116.508 118.126 -1.618 RESID 18 (D): HA 4.568 4.568 4.723 -0.155 RESID 18 (D): CA 54.688 54.688 53.855 0.833 RESID 18 (D): CB 40.626 40.626 40.495 0.131 RESID 18 (D): H 8.399 8.399 8.510 -0.111 RESID 19 (V): N 122.135 122.135 120.875 1.260 RESID 19 (V): HA 4.118 4.118 4.154 -0.036 RESID 19 (V): CA 61.293 61.293 60.190 1.103 RESID 19 (V): CB 33.582 33.582 33.303 0.279 RESID 19 (V): H 7.760 7.760 7.271 0.489 RESID 20 (A): N 129.301 129.301 130.929 -1.628 RESID 20 (A): HA 4.599 4.599 4.498 0.101 RESID 20 (A): CA 50.270 50.270 50.242 0.028 RESID 20 (A): CB 17.428 17.428 18.281 -0.853 RESID 20 (A): H 8.761 8.761 8.333 0.428 RESID 21 (P): HA 4.077 4.077 4.158 -0.081 RESID 21 (P): CA 66.203 66.203 65.362 0.841 RESID 21 (P): CB 31.408 31.408 31.777 -0.369 RESID 22 (A): N 116.106 116.106 117.932 -1.826 RESID 22 (A): HA 4.117 4.117 4.130 -0.013 RESID 22 (A): CA 53.996 53.996 54.159 -0.163 RESID 22 (A): CB 18.844 18.844 18.214 0.630 RESID 22 (A): H 8.064 8.064 7.896 0.168 RESID 23 (D): N 115.541 115.541 118.092 -2.551 RESID 23 (D): HA 4.677 4.677 4.629 0.048 RESID 23 (D): CA 54.336 54.336 53.919 0.417 RESID 23 (D): CB 41.353 41.353 40.938 0.415 RESID 23 (D): H 8.003 8.003 8.147 -0.144 RESID 24 (V): N 121.517 121.517 120.672 0.845 RESID 24 (V): HA 3.821 3.821 4.130 -0.309 RESID 24 (V): CA 62.345 62.345 62.103 0.242 RESID 24 (V): CB 31.733 31.733 33.255 -1.522 RESID 24 (V): H 7.069 7.069 7.420 -0.351 RESID 25 (D): N 129.329 129.329 127.726 1.603 RESID 25 (D): HA 4.574 4.574 4.803 -0.229 RESID 25 (D): CA 54.566 54.566 53.207 1.359 RESID 25 (D): CB 42.333 42.333 41.743 0.590 RESID 25 (D): H 8.474 8.474 8.706 -0.232 RESID 26 (V): N 121.920 121.920 121.113 0.807 RESID 26 (V): HA 4.108 4.108 3.964 0.144 RESID 26 (V): CA 64.518 64.518 63.363 1.155 RESID 26 (V): CB 31.198 31.198 31.639 -0.441 RESID 26 (V): H 8.591 8.591 8.648 -0.057 RESID 27 (D): N 116.286 116.286 118.284 -1.998 RESID 27 (D): HA 5.145 5.145 4.693 0.452 RESID 27 (D): CA 54.181 54.181 54.478 -0.297 RESID 27 (D): CB 42.575 42.575 40.770 1.805 RESID 27 (D): H 8.609 8.609 8.095 0.514 RESID 28 (L): N 125.116 125.116 122.348 2.768 RESID 28 (L): HA 4.011 4.011 4.502 -0.491 RESID 28 (L): CA 56.087 56.087 54.226 1.861 RESID 28 (L): CB 43.321 43.321 44.029 -0.708 RESID 28 (L): H 7.374 7.374 7.408 -0.034 RESID 29 (D): N 125.924 125.924 125.324 0.600 RESID 29 (D): HA 4.834 4.834 4.786 0.048 RESID 29 (D): CA 53.920 53.920 54.478 -0.559 RESID 29 (D): CB 41.379 41.379 41.425 -0.046 RESID 29 (D): H 8.699 8.699 8.633 0.066 RESID 30 (L): N 129.975 129.975 123.588 6.387 RESID 30 (L): HA 3.917 3.917 4.040 -0.123 RESID 30 (L): CA 56.388 56.388 57.801 -1.413 RESID 30 (L): CB 42.239 42.239 42.187 0.052 RESID 30 (L): H 9.718 9.718 7.970 1.748 RESID 31 (V): N 121.212 121.212 118.493 2.719 RESID 31 (V): HA 4.193 4.193 3.582 0.611 RESID 31 (V): CA 64.433 64.433 66.720 -2.287 RESID 31 (V): CB 32.175 32.175 31.636 0.539 RESID 31 (V): H 8.163 8.163 7.694 0.469 RESID 32 (D): N 124.893 124.893 118.776 6.117 RESID 32 (D): HA 4.358 4.358 4.321 0.037 RESID 32 (D): CA 57.225 57.225 56.813 0.411 RESID 32 (D): CB 40.735 40.735 40.070 0.665 RESID 32 (D): H 9.385 9.385 8.775 0.610 RESID 33 (N): N 111.484 111.484 116.098 -4.614 RESID 33 (N): HA 4.720 4.720 4.571 0.149 RESID 33 (N): CA 53.886 53.886 53.615 0.271 RESID 33 (N): CB 39.006 39.006 38.825 0.181 RESID 33 (N): H 7.396 7.396 7.471 -0.075 RESID 34 (G): N 106.957 106.957 106.223 0.734 RESID 34 (G): CA 46.607 46.607 45.788 0.819 RESID 34 (G): H 7.618 7.618 7.857 -0.239 RESID 35 (V): N 120.424 120.424 118.709 1.715 RESID 35 (V): HA 3.766 3.766 3.398 0.368 RESID 35 (V): CA 65.125 65.125 64.572 0.553 RESID 35 (V): CB 31.879 31.879 32.031 -0.152 RESID 35 (V): H 7.792 7.792 7.702 0.090 RESID 36 (I): N 116.364 116.364 119.878 -3.514 RESID 36 (I): HA 3.737 3.737 3.911 -0.174 RESID 36 (I): CA 60.685 60.685 61.547 -0.862 RESID 36 (I): CB 38.807 38.807 37.680 1.127 RESID 36 (I): H 7.331 7.331 7.799 -0.468 RESID 37 (D): N 127.306 127.306 127.680 -0.374 RESID 37 (D): HA 4.664 4.664 4.725 -0.061 RESID 37 (D): CA 51.616 51.616 53.088 -1.472 RESID 37 (D): CB 41.209 41.209 42.402 -1.193 RESID 37 (D): H 7.874 7.874 8.065 -0.191 RESID 38 (A): N 120.352 120.352 122.881 -2.529 RESID 38 (A): HA 3.995 3.995 4.120 -0.125 RESID 38 (A): CA 56.292 56.292 55.134 1.158 RESID 38 (A): CB 18.312 18.312 18.608 -0.296 RESID 38 (A): H 8.244 8.244 8.264 -0.020 RESID 39 (L): N 117.438 117.438 118.548 -1.110 RESID 39 (L): HA 4.250 4.250 4.142 0.108 RESID 39 (L): CA 57.355 57.355 57.019 0.336 RESID 39 (L): CB 41.236 41.236 41.133 0.103 RESID 39 (L): H 7.688 7.688 8.419 -0.731 RESID 40 (G): N 112.015 112.015 107.681 4.334 RESID 40 (G): CA 48.099 48.099 47.134 0.965 RESID 40 (G): H 8.732 8.732 8.294 0.438 RESID 41 (L): N 122.983 122.983 123.244 -0.261 RESID 41 (L): HA 3.851 3.851 3.908 -0.057 RESID 41 (L): CA 58.332 58.332 57.503 0.829 RESID 41 (L): CB 41.639 41.639 41.850 -0.211 RESID 41 (L): H 8.548 8.548 7.661 0.887 RESID 42 (L): N 116.076 116.076 120.015 -3.939 RESID 42 (L): HA 4.028 4.028 3.892 0.136 RESID 42 (L): CA 58.064 58.064 58.511 -0.447 RESID 42 (L): CB 40.940 40.940 41.795 -0.855 RESID 42 (L): H 7.168 7.168 7.618 -0.450 RESID 43 (K): N 119.831 119.831 119.001 0.830 RESID 43 (K): HA 4.284 4.284 4.026 0.258 RESID 43 (K): CA 59.644 59.644 59.971 -0.327 RESID 43 (K): CB 32.527 32.527 32.297 0.230 RESID 43 (K): H 7.640 7.640 8.346 -0.706 RESID 44 (V): N 121.046 121.046 120.241 0.805 RESID 44 (V): HA 3.949 3.949 4.068 -0.119 RESID 44 (V): CB 31.643 31.643 31.706 -0.063 RESID 44 (V): H 8.269 8.269 7.770 0.499 RESID 45 (I): N 119.333 119.333 119.708 -0.375 RESID 45 (I): HA 3.404 3.404 3.616 -0.212 RESID 45 (I): CA 66.148 66.148 64.740 1.409 RESID 45 (I): CB 38.277 38.277 37.278 1.000 RESID 45 (I): H 8.145 8.145 7.730 0.415 RESID 46 (A): N 121.213 121.213 123.191 -1.978 RESID 46 (A): HA 4.257 4.257 4.129 0.128 RESID 46 (A): CA 55.164 55.164 55.203 -0.039 RESID 46 (A): CB 18.368 18.368 18.248 0.120 RESID 46 (A): H 7.792 7.792 8.089 -0.297 RESID 47 (W): N 121.416 121.416 120.157 1.259 RESID 47 (W): HA 4.234 4.234 4.452 -0.218 RESID 47 (W): CA 61.670 61.670 59.438 2.232 RESID 47 (W): CB 28.239 28.239 29.391 -1.152 RESID 47 (W): H 8.093 8.093 7.882 0.211 RESID 48 (L): N 118.963 118.963 120.998 -2.035 RESID 48 (L): HA 3.586 3.586 2.775 0.811 RESID 48 (L): CA 58.195 58.195 57.655 0.540 RESID 48 (L): CB 42.251 42.251 41.148 1.103 RESID 48 (L): H 8.693 8.693 7.392 1.301 RESID 49 (E): N 119.131 119.131 117.546 1.585 RESID 49 (E): HA 4.050 4.050 3.974 0.076 RESID 49 (E): CA 59.862 59.862 58.902 0.960 RESID 49 (E): CB 29.586 29.586 28.727 0.859 RESID 49 (E): H 7.771 7.771 7.738 0.033 RESID 50 (D): N 119.941 119.941 120.460 -0.519 RESID 50 (D): HA 4.237 4.237 4.416 -0.179 RESID 50 (D): CA 57.355 57.355 56.298 1.057 RESID 50 (D): CB 42.383 42.383 40.806 1.577 RESID 50 (D): H 7.697 7.697 7.631 0.066 RESID 51 (R): N 116.911 116.911 117.778 -0.867 RESID 51 (R): HA 3.736 3.736 4.027 -0.291 RESID 51 (R): CA 56.364 56.364 58.364 -2.000 RESID 51 (R): CB 29.315 29.315 30.311 -0.996 RESID 51 (R): H 8.881 8.881 7.773 1.108 RESID 52 (F): N 112.328 112.328 116.435 -4.107 RESID 52 (F): HA 4.675 4.675 4.647 0.028 RESID 52 (F): CA 57.413 57.413 57.987 -0.574 RESID 52 (F): CB 40.892 40.892 39.377 1.515 RESID 52 (F): H 7.284 7.284 7.565 -0.281 RESID 53 (G): N 109.826 109.826 108.884 0.942 RESID 53 (G): CA 46.801 46.801 45.641 1.160 RESID 53 (G): H 7.427 7.427 7.995 -0.568 RESID 54 (I): N 119.127 119.127 114.757 4.370 RESID 54 (I): HA 3.951 3.951 4.506 -0.555 RESID 54 (I): CA 60.685 60.685 59.183 1.502 RESID 54 (I): CB 39.490 39.490 39.698 -0.208 RESID 54 (I): H 6.876 6.876 7.473 -0.597 RESID 55 (A): N 129.823 129.823 124.217 5.606 RESID 55 (A): HA 4.414 4.414 4.674 -0.260 RESID 55 (A): CA 51.610 51.610 50.400 1.210 RESID 55 (A): CB 19.262 19.262 20.481 -1.219 RESID 55 (A): H 8.499 8.499 8.559 -0.060 RESID 56 (A): N 126.300 126.300 126.371 -0.071 RESID 56 (A): HA 4.269 4.269 4.066 0.203 RESID 56 (A): CA 53.474 53.474 54.272 -0.798 RESID 56 (A): CB 19.244 19.244 18.466 0.778 RESID 56 (A): H 8.641 8.641 8.937 -0.296 RESID 57 (D): N 116.395 116.395 118.074 -1.679 RESID 57 (D): HA 4.479 4.479 4.360 0.119 RESID 57 (D): CA 55.226 55.226 56.468 -1.242 RESID 57 (D): CB 40.922 40.922 39.930 0.992 RESID 57 (D): H 8.337 8.337 8.615 -0.278 RESID 58 (D): N 118.557 118.557 118.796 -0.239 RESID 58 (D): HA 4.636 4.636 4.435 0.201 RESID 58 (D): CA 55.144 55.144 55.910 -0.766 RESID 58 (D): CB 41.504 41.504 41.348 0.156 RESID 58 (D): H 8.027 8.027 7.966 0.061 RESID 59 (V): N 118.898 118.898 118.124 0.774 RESID 59 (V): HA 4.176 4.176 4.261 -0.085 RESID 59 (V): CA 62.300 62.300 61.135 1.165 RESID 59 (V): CB 33.078 33.078 35.274 -2.196 RESID 59 (V): H 7.716 7.716 7.493 0.223 RESID 60 (E): N 122.888 122.888 126.728 -3.840 RESID 60 (E): HA 4.284 4.284 4.459 -0.175 RESID 60 (E): CA 56.546 56.546 55.812 0.734 RESID 60 (E): CB 29.782 29.782 30.635 -0.853 RESID 60 (E): H 8.367 8.367 8.386 -0.019 RESID 61 (L): N 124.827 124.827 125.038 -0.211 RESID 61 (L): HA 4.358 4.358 4.472 -0.114 RESID 61 (L): CA 54.816 54.816 54.045 0.771 RESID 61 (L): CB 41.937 41.937 43.068 -1.131 RESID 61 (L): H 8.198 8.198 8.500 -0.302 RESID 62 (S): N 118.715 118.715 118.682 0.033 RESID 62 (S): HA 4.809 4.809 4.978 -0.169 RESID 62 (S): CA 55.732 55.732 55.275 0.457 RESID 62 (S): CB 64.017 64.017 64.559 -0.542 RESID 62 (S): H 8.137 8.137 8.165 -0.028 RESID 63 (P): HA 4.253 4.253 4.248 0.005 RESID 63 (P): CA 64.896 64.896 64.875 0.021 RESID 63 (P): CB 32.052 32.052 31.697 0.355 RESID 64 (E): N 116.554 116.554 118.666 -2.112 RESID 64 (E): HA 3.873 3.873 4.135 -0.262 RESID 64 (E): CA 58.719 58.719 58.867 -0.148 RESID 64 (E): CB 28.681 28.681 29.212 -0.531 RESID 64 (E): H 8.316 8.316 8.472 -0.156 RESID 65 (H): N 115.487 115.487 119.670 -4.183 RESID 65 (H): HA 4.280 4.280 4.244 0.036 RESID 65 (H): CA 57.652 57.652 58.270 -0.618 RESID 65 (H): CB 29.882 29.882 29.715 0.167 RESID 65 (H): H 7.274 7.274 8.232 -0.958 RESID 66 (F): N 116.127 116.127 117.002 -0.875 RESID 66 (F): HA 4.766 4.766 4.433 0.333 RESID 66 (F): CA 55.782 55.782 57.837 -2.055 RESID 66 (F): CB 38.908 38.908 37.340 1.568 RESID 66 (F): H 7.239 7.239 7.644 -0.405 RESID 67 (R): N 112.468 112.468 119.267 -6.799 RESID 67 (R): HA 4.085 4.085 3.939 0.146 RESID 67 (R): CA 58.287 58.287 59.039 -0.752 RESID 67 (R): CB 31.760 31.760 30.495 1.265 RESID 67 (R): H 6.628 6.628 7.892 -1.264 RESID 68 (S): N 109.305 109.305 109.691 -0.386 RESID 68 (S): HA 4.980 4.980 4.691 0.289 RESID 68 (S): CA 55.785 55.785 56.963 -1.178 RESID 68 (S): CB 67.691 67.691 65.113 2.578 RESID 68 (S): H 8.145 8.145 7.530 0.615 RESID 69 (I): N 122.602 122.602 124.175 -1.573 RESID 69 (I): HA 3.676 3.676 3.726 -0.050 RESID 69 (I): CA 66.754 66.754 65.560 1.194 RESID 69 (I): CB 37.296 37.296 37.466 -0.170 RESID 69 (I): H 9.775 9.775 9.216 0.559 RESID 70 (R): N 118.764 118.764 119.086 -0.322 RESID 70 (R): HA 3.955 3.955 3.977 -0.022 RESID 70 (R): CA 60.533 60.533 59.635 0.898 RESID 70 (R): CB 30.418 30.418 29.392 1.026 RESID 70 (R): H 8.910 8.910 7.767 1.143 RESID 71 (S): N 117.670 117.670 116.833 0.837 RESID 71 (S): HA 4.330 4.330 4.294 0.036 RESID 71 (S): CA 62.287 62.287 61.178 1.109 RESID 71 (S): CB 63.278 63.278 62.123 1.155 RESID 71 (S): H 8.518 8.518 7.544 0.974 RESID 72 (I): N 127.447 127.447 124.479 2.968 RESID 72 (I): HA 3.910 3.910 3.855 0.055 RESID 72 (I): CA 66.811 66.811 65.200 1.611 RESID 72 (I): CB 38.398 38.398 37.496 0.902 RESID 72 (I): H 8.762 8.762 7.474 1.288 RESID 73 (D): N 121.636 121.636 120.352 1.284 RESID 73 (D): HA 4.013 4.013 4.325 -0.312 RESID 73 (D): CA 59.148 59.148 57.369 1.779 RESID 73 (D): CB 43.540 43.540 40.645 2.895 RESID 73 (D): H 8.677 8.677 8.133 0.544 RESID 74 (A): N 118.793 118.793 122.088 -3.295 RESID 74 (A): HA 4.044 4.044 4.088 -0.044 RESID 74 (A): CA 55.321 55.321 55.080 0.241 RESID 74 (A): CB 17.945 17.945 18.316 -0.371 RESID 74 (A): H 8.005 8.005 7.760 0.245 RESID 75 (F): N 121.235 121.235 119.857 1.378 RESID 75 (F): HA 4.038 4.038 4.023 0.015 RESID 75 (F): CA 61.015 61.015 61.779 -0.764 RESID 75 (F): CB 38.837 38.837 39.373 -0.536 RESID 75 (F): H 8.353 8.353 8.339 0.014 RESID 76 (V): N 120.866 120.866 118.346 2.520 RESID 76 (V): HA 2.943 2.943 3.349 -0.406 RESID 76 (V): CA 66.901 66.901 66.799 0.102 RESID 76 (V): CB 31.247 31.247 31.349 -0.102 RESID 76 (V): H 8.544 8.544 8.392 0.152 RESID 77 (V): N 121.408 121.408 119.425 1.983 RESID 77 (V): HA 3.495 3.495 3.683 -0.188 RESID 77 (V): CA 66.833 66.833 65.688 1.145 RESID 77 (V): CB 31.930 31.930 31.191 0.739 RESID 77 (V): H 8.708 8.708 8.115 0.593 RESID 78 (G): N 106.402 106.402 106.295 0.107 RESID 78 (G): CA 46.840 46.840 46.796 0.044 RESID 78 (G): H 7.945 7.945 8.436 -0.491 RESID 79 (A): N 121.146 121.146 121.976 -0.830 RESID 79 (A): HA 4.207 4.207 3.981 0.226 RESID 79 (A): CA 52.929 52.929 54.025 -1.096 RESID 79 (A): CB 19.261 19.261 18.772 0.489 RESID 79 (A): H 7.639 7.639 7.165 0.473 RESID 80 (T): N 107.668 107.668 107.045 0.623 RESID 80 (T): HA 4.443 4.443 4.443 0.000 RESID 80 (T): CA 61.406 61.406 62.129 -0.723 RESID 80 (T): CB 70.767 70.767 70.318 0.449 RESID 80 (T): H 7.449 7.449 7.821 -0.372 RESID 81 (T): N 119.953 119.953 117.390 2.563 RESID 81 (T): HA 4.665 4.665 4.860 -0.195 RESID 81 (T): CA 60.412 60.412 59.170 1.242 RESID 81 (T): CB 70.113 70.113 69.892 0.221 RESID 81 (T): H 7.685 7.685 8.306 -0.621 RESID 82 (P): HA 4.689 4.689 4.525 0.164 RESID 82 (P): CA 61.688 61.688 62.083 -0.395 RESID 82 (P): CB 30.969 30.969 30.857 0.112 RESID 83 (P): HA 4.481 4.481 4.481 0.000 RESID 83 (P): CA 62.931 62.931 62.484 0.446 RESID 83 (P): CB 32.193 32.193 32.566 -0.373 RESID 84 (V): N 120.691 120.691 118.354 2.337 RESID 84 (V): HA 4.093 4.093 4.275 -0.182 RESID 84 (V): CA 62.339 62.339 60.868 1.471 RESID 84 (V): CB 32.851 32.851 32.928 -0.077 RESID 84 (V): H 8.257 8.257 7.971 0.286 RESID 85 (E): N 127.655 127.655 124.649 3.006 RESID 85 (E): HA 4.284 4.284 3.837 0.447 RESID 85 (E): CA 56.754 56.754 56.174 0.580 RESID 85 (E): CB 30.559 30.559 29.640 0.919 RESID 85 (E): H 8.202 8.202 8.688 -0.486 RESID 86 (A): N 126.437 126.437 122.618 3.819 RESID 86 (A): HA 4.051 4.051 4.176 -0.125 RESID 86 (A): CA 52.148 52.148 52.820 -0.672 RESID 86 (A): CB 19.460 19.460 19.474 -0.014 RESID 86 (A): H 8.323 8.323 8.177 0.146 RESID 87 (K): N 121.796 121.796 121.829 -0.033 RESID 87 (K): HA 4.347 4.347 4.050 0.297 RESID 87 (K): CA 56.297 56.297 57.898 -1.601 RESID 87 (K): CB 33.276 33.276 32.616 0.660 RESID 87 (K): H 8.333 8.333 8.520 -0.187 RESID 88 (L): N 125.576 125.576 120.561 5.015 RESID 88 (L): HA 3.907 3.907 4.456 -0.549 RESID 88 (L): CA 55.772 55.772 54.754 1.018 RESID 88 (L): CB 42.472 42.472 42.362 0.110 RESID 88 (L): H 8.444 8.444 7.644 0.800 N HA C CA CB H RESID 2 (Q): 6.897 0.360 ----- 1.449 3.905 1.431 RESID 3 (H): 9.930 0.836 ----- -1.181 3.853 1.415 RESID 4 (A): -0.462 -0.246 ----- 1.065 0.538 -0.881 RESID 5 (S): -1.592 0.016 ----- 0.875 0.076 0.446 RESID 6 (V): -0.591 0.291 ----- -0.636 1.257 -0.103 RESID 7 (I): 1.814 0.103 ----- -0.500 1.176 0.758 RESID 8 (A): -0.397 -0.106 ----- 0.853 0.588 1.096 RESID 9 (Q): -3.546 -0.025 ----- 0.255 -0.466 -0.172 RESID 10 (F): 0.899 0.279 ----- -0.740 1.103 -0.589 RESID 11 (V): 0.347 -0.578 ----- 0.696 -0.019 0.639 RESID 12 (V): -3.208 0.168 ----- -0.748 -0.337 0.018 RESID 13 (E): -0.186 -0.235 ----- 0.971 0.320 -0.653 RESID 14 (E): -4.399 -0.347 ----- -1.893 -0.578 -0.373 RESID 15 (F): -1.485 0.366 ----- -0.420 -0.122 0.356 RESID 16 (L): -0.239 0.173 ----- 0.214 1.331 0.056 RESID 17 (P): ----- 0.001 ----- 0.798 -0.010 ----- RESID 18 (D): -1.618 -0.155 ----- 0.833 0.131 -0.111 RESID 19 (V): 1.260 -0.036 ----- 1.103 0.279 0.489 RESID 20 (A): -1.628 0.101 ----- 0.028 -0.853 0.428 RESID 21 (P): ----- -0.081 ----- 0.841 -0.369 ----- RESID 22 (A): -1.826 -0.013 ----- -0.163 0.630 0.168 RESID 23 (D): -2.551 0.048 ----- 0.417 0.415 -0.144 RESID 24 (V): 0.845 -0.309 ----- 0.242 -1.522 -0.351 RESID 25 (D): 1.603 -0.229 ----- 1.359 0.590 -0.232 RESID 26 (V): 0.807 0.144 ----- 1.155 -0.441 -0.057 RESID 27 (D): -1.998 0.452 ----- -0.297 1.805 0.514 RESID 28 (L): 2.768 -0.491 ----- 1.861 -0.708 -0.034 RESID 29 (D): 0.600 0.048 ----- -0.559 -0.046 0.066 RESID 30 (L): 6.387 -0.123 ----- -1.413 0.052 1.748 RESID 31 (V): 2.719 0.611 ----- -2.287 0.539 0.469 RESID 32 (D): 6.117 0.037 ----- 0.411 0.665 0.610 RESID 33 (N): -4.614 0.149 ----- 0.271 0.181 -0.075 RESID 34 (G): 0.734 ----- ----- 0.819 ----- -0.239 RESID 35 (V): 1.715 0.368 ----- 0.553 -0.152 0.090 RESID 36 (I): -3.514 -0.174 ----- -0.862 1.127 -0.468 RESID 37 (D): -0.374 -0.061 ----- -1.472 -1.193 -0.191 RESID 38 (A): -2.529 -0.125 ----- 1.158 -0.296 -0.020 RESID 39 (L): -1.110 0.108 ----- 0.336 0.103 -0.731 RESID 40 (G): 4.334 ----- ----- 0.965 ----- 0.438 RESID 41 (L): -0.261 -0.057 ----- 0.829 -0.211 0.887 RESID 42 (L): -3.939 0.136 ----- -0.447 -0.855 -0.450 RESID 43 (K): 0.830 0.258 ----- -0.327 0.230 -0.706 RESID 44 (V): 0.805 -0.119 ----- ----- -0.063 0.499 RESID 45 (I): -0.375 -0.212 ----- 1.409 1.000 0.415 RESID 46 (A): -1.978 0.128 ----- -0.039 0.120 -0.297 RESID 47 (W): 1.259 -0.218 ----- 2.232 -1.152 0.211 RESID 48 (L): -2.035 0.811 ----- 0.540 1.103 1.301 RESID 49 (E): 1.585 0.076 ----- 0.960 0.859 0.033 RESID 50 (D): -0.519 -0.179 ----- 1.057 1.577 0.066 RESID 51 (R): -0.867 -0.291 ----- -2.000 -0.996 1.108 RESID 52 (F): -4.107 0.028 ----- -0.574 1.515 -0.281 RESID 53 (G): 0.942 ----- ----- 1.160 ----- -0.568 RESID 54 (I): 4.370 -0.555 ----- 1.502 -0.208 -0.597 RESID 55 (A): 5.606 -0.260 ----- 1.210 -1.219 -0.060 RESID 56 (A): -0.071 0.203 ----- -0.798 0.778 -0.296 RESID 57 (D): -1.679 0.119 ----- -1.242 0.992 -0.278 RESID 58 (D): -0.239 0.201 ----- -0.766 0.156 0.061 RESID 59 (V): 0.774 -0.085 ----- 1.165 -2.196 0.223 RESID 60 (E): -3.840 -0.175 ----- 0.734 -0.853 -0.019 RESID 61 (L): -0.211 -0.114 ----- 0.771 -1.131 -0.302 RESID 62 (S): 0.033 -0.169 ----- 0.457 -0.542 -0.028 RESID 63 (P): ----- 0.005 ----- 0.021 0.355 ----- RESID 64 (E): -2.112 -0.262 ----- -0.148 -0.531 -0.156 RESID 65 (H): -4.183 0.036 ----- -0.618 0.167 -0.958 RESID 66 (F): -0.875 0.333 ----- -2.055 1.568 -0.405 RESID 67 (R): -6.799 0.146 ----- -0.752 1.265 -1.264 RESID 68 (S): -0.386 0.289 ----- -1.178 2.578 0.615 RESID 69 (I): -1.573 -0.050 ----- 1.194 -0.170 0.559 RESID 70 (R): -0.322 -0.022 ----- 0.898 1.026 1.143 RESID 71 (S): 0.837 0.036 ----- 1.109 1.155 0.974 RESID 72 (I): 2.968 0.055 ----- 1.611 0.902 1.288 RESID 73 (D): 1.284 -0.312 ----- 1.779 2.895 0.544 RESID 74 (A): -3.295 -0.044 ----- 0.241 -0.371 0.245 RESID 75 (F): 1.378 0.015 ----- -0.764 -0.536 0.014 RESID 76 (V): 2.520 -0.406 ----- 0.102 -0.102 0.152 RESID 77 (V): 1.983 -0.188 ----- 1.145 0.739 0.593 RESID 78 (G): 0.107 ----- ----- 0.044 ----- -0.491 RESID 79 (A): -0.830 0.226 ----- -1.096 0.489 0.473 RESID 80 (T): 0.623 0.000 ----- -0.723 0.449 -0.372 RESID 81 (T): 2.563 -0.195 ----- 1.242 0.221 -0.621 RESID 82 (P): ----- 0.164 ----- -0.395 0.112 ----- RESID 83 (P): ----- 0.000 ----- 0.446 -0.373 ----- RESID 84 (V): 2.337 -0.182 ----- 1.471 -0.077 0.286 RESID 85 (E): 3.006 0.447 ----- 0.580 0.919 -0.486 RESID 86 (A): 3.819 -0.125 ----- -0.672 -0.014 0.146 RESID 87 (K): -0.033 0.297 ----- -1.601 0.660 -0.187 RESID 88 (L): 5.015 -0.549 ----- 1.018 0.110 0.800 DATA CS_STAT_INFO N RMS: 2.865 ppm Count: 83 Average Difference: -0.144 +/- 2.878 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 92 Average Difference: -0.008 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.021 ppm Count: 87 Average Difference: -0.199 +/- 1.007 ppm DATA CS_STAT_INFO CB RMS: 1.112 ppm Count: 84 Average Difference: -0.342 +/- 1.065 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 83 Average Difference: -0.112 +/- 0.595 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.668 120.668 121.258 -0.590 RESID 1 (M): HA 4.484 4.484 4.657 -0.173 RESID 1 (M): CA 55.257 55.257 55.072 0.186 RESID 1 (M): CB 34.517 34.517 34.106 0.411 RESID 1 (M): H 8.313 8.313 8.094 0.219 RESID 2 (Q): N 123.739 123.739 118.393 5.346 RESID 2 (Q): HA 4.030 4.030 4.544 -0.514 RESID 2 (Q): CA 57.874 57.874 54.865 3.009 RESID 2 (Q): CB 29.938 29.938 29.750 0.188 RESID 2 (Q): H 9.455 9.455 8.425 1.030 RESID 3 (H): N 119.115 119.115 118.761 0.354 RESID 3 (H): HA 5.116 5.116 4.137 0.979 RESID 3 (H): CA 55.494 55.494 57.246 -1.752 RESID 3 (H): CB 31.015 31.015 28.442 2.573 RESID 3 (H): H 9.783 9.783 8.691 1.092 RESID 4 (A): N 122.648 122.648 121.452 1.196 RESID 4 (A): HA 3.903 3.903 4.017 -0.114 RESID 4 (A): CA 56.479 56.479 55.127 1.351 RESID 4 (A): CB 19.194 19.194 18.476 0.718 RESID 4 (A): H 7.551 7.551 8.651 -1.100 RESID 5 (S): N 112.599 112.599 113.759 -1.160 RESID 5 (S): HA 4.298 4.298 4.251 0.047 RESID 5 (S): CA 62.117 62.117 61.780 0.337 RESID 5 (S): CB 62.334 62.334 62.408 -0.075 RESID 5 (S): H 8.736 8.736 8.530 0.206 RESID 6 (V): N 122.866 122.866 122.668 0.198 RESID 6 (V): HA 4.105 4.105 3.798 0.307 RESID 6 (V): CA 65.732 65.732 65.891 -0.159 RESID 6 (V): CB 32.737 32.737 31.608 1.129 RESID 6 (V): H 7.660 7.660 7.581 0.079 RESID 7 (I): N 121.715 121.715 120.054 1.661 RESID 7 (I): HA 4.224 4.224 4.104 0.120 RESID 7 (I): CA 65.329 65.329 66.093 -0.764 RESID 7 (I): CB 38.693 38.693 37.523 1.170 RESID 7 (I): H 8.519 8.519 7.766 0.753 RESID 8 (A): N 121.373 121.373 121.301 0.072 RESID 8 (A): HA 3.895 3.895 4.024 -0.129 RESID 8 (A): CA 56.257 56.257 55.310 0.947 RESID 8 (A): CB 18.640 18.640 18.004 0.636 RESID 8 (A): H 8.940 8.940 8.142 0.798 RESID 9 (Q): N 115.076 115.076 119.227 -4.151 RESID 9 (Q): HA 3.870 3.870 3.913 -0.043 RESID 9 (Q): CA 59.192 59.192 58.982 0.210 RESID 9 (Q): CB 28.138 28.138 28.555 -0.417 RESID 9 (Q): H 7.729 7.729 8.195 -0.466 RESID 10 (F): N 120.207 120.207 118.052 2.155 RESID 10 (F): HA 4.085 4.085 3.918 0.167 RESID 10 (F): CA 60.893 60.893 61.387 -0.494 RESID 10 (F): CB 38.932 38.932 38.276 0.656 RESID 10 (F): H 7.301 7.301 7.766 -0.465 RESID 11 (V): N 117.569 117.569 118.721 -1.152 RESID 11 (V): HA 3.307 3.307 3.868 -0.561 RESID 11 (V): CA 66.508 66.508 65.746 0.762 RESID 11 (V): CB 31.487 31.487 32.156 -0.669 RESID 11 (V): H 8.370 8.370 7.784 0.586 RESID 12 (V): N 117.909 117.909 116.613 1.296 RESID 12 (V): HA 3.741 3.741 3.708 0.033 RESID 12 (V): CA 65.876 65.876 66.261 -0.385 RESID 12 (V): CB 31.312 31.312 31.113 0.199 RESID 12 (V): H 8.294 8.294 8.031 0.263 RESID 13 (E): N 117.918 117.918 119.351 -1.433 RESID 13 (E): HA 3.742 3.742 3.937 -0.195 RESID 13 (E): CA 59.307 59.307 58.697 0.610 RESID 13 (E): CB 29.489 29.489 28.978 0.511 RESID 13 (E): H 7.750 7.750 7.990 -0.240 RESID 14 (E): N 113.478 113.478 117.189 -3.711 RESID 14 (E): HA 3.778 3.778 4.109 -0.331 RESID 14 (E): CA 56.800 56.800 58.686 -1.886 RESID 14 (E): CB 29.643 29.643 30.097 -0.454 RESID 14 (E): H 7.603 7.603 8.203 -0.600 RESID 15 (F): N 114.193 114.193 114.599 -0.406 RESID 15 (F): HA 4.939 4.939 4.598 0.341 RESID 15 (F): CA 58.095 58.095 58.323 -0.228 RESID 15 (F): CB 42.095 42.095 42.265 -0.170 RESID 15 (F): H 7.908 7.908 7.490 0.418 RESID 16 (L): N 121.492 121.492 121.836 -0.344 RESID 16 (L): HA 4.967 4.967 4.766 0.201 RESID 16 (L): CA 52.377 52.377 52.234 0.143 RESID 16 (L): CB 44.733 44.733 43.481 1.252 RESID 16 (L): H 8.015 8.015 8.313 -0.298 RESID 17 (P): HA 4.383 4.383 4.354 0.029 RESID 17 (P): CA 64.858 64.858 64.238 0.620 RESID 17 (P): CB 31.829 31.829 31.856 -0.027 RESID 18 (D): N 116.508 116.508 117.502 -0.994 RESID 18 (D): HA 4.568 4.568 4.555 0.013 RESID 18 (D): CA 54.688 54.688 52.979 1.709 RESID 18 (D): CB 40.626 40.626 39.773 0.853 RESID 18 (D): H 8.399 8.399 8.501 -0.102 RESID 19 (V): N 122.135 122.135 121.410 0.725 RESID 19 (V): HA 4.118 4.118 4.126 -0.008 RESID 19 (V): CA 61.293 61.293 61.025 0.268 RESID 19 (V): CB 33.582 33.582 33.459 0.123 RESID 19 (V): H 7.760 7.760 7.186 0.574 RESID 20 (A): N 129.301 129.301 131.341 -2.040 RESID 20 (A): HA 4.599 4.599 4.475 0.124 RESID 20 (A): CA 50.270 50.270 50.325 -0.055 RESID 20 (A): CB 17.428 17.428 18.232 -0.804 RESID 20 (A): H 8.761 8.761 8.338 0.423 RESID 21 (P): HA 4.077 4.077 4.152 -0.075 RESID 21 (P): CA 66.203 66.203 65.464 0.739 RESID 21 (P): CB 31.408 31.408 31.760 -0.352 RESID 22 (A): N 116.106 116.106 116.734 -0.628 RESID 22 (A): HA 4.117 4.117 4.147 -0.030 RESID 22 (A): CA 53.996 53.996 53.893 0.103 RESID 22 (A): CB 18.844 18.844 18.147 0.697 RESID 22 (A): H 8.064 8.064 7.939 0.125 RESID 23 (D): N 115.541 115.541 117.734 -2.193 RESID 23 (D): HA 4.677 4.677 4.628 0.049 RESID 23 (D): CA 54.336 54.336 54.140 0.196 RESID 23 (D): CB 41.353 41.353 41.212 0.141 RESID 23 (D): H 8.003 8.003 8.148 -0.145 RESID 24 (V): N 121.517 121.517 120.447 1.070 RESID 24 (V): HA 3.821 3.821 4.176 -0.355 RESID 24 (V): CA 62.345 62.345 61.471 0.874 RESID 24 (V): CB 31.733 31.733 32.989 -1.256 RESID 24 (V): H 7.069 7.069 7.375 -0.306 RESID 25 (D): N 129.329 129.329 126.376 2.953 RESID 25 (D): HA 4.574 4.574 4.732 -0.158 RESID 25 (D): CA 54.566 54.566 53.076 1.490 RESID 25 (D): CB 42.333 42.333 42.102 0.231 RESID 25 (D): H 8.474 8.474 8.672 -0.198 RESID 26 (V): N 121.920 121.920 122.584 -0.664 RESID 26 (V): HA 4.108 4.108 4.116 -0.008 RESID 26 (V): CA 64.518 64.518 63.409 1.109 RESID 26 (V): CB 31.198 31.198 31.639 -0.441 RESID 26 (V): H 8.591 8.591 8.714 -0.123 RESID 27 (D): N 116.286 116.286 119.427 -3.141 RESID 27 (D): HA 5.145 5.145 4.686 0.459 RESID 27 (D): CA 54.181 54.181 55.374 -1.194 RESID 27 (D): CB 42.575 42.575 41.705 0.870 RESID 27 (D): H 8.609 8.609 8.227 0.382 RESID 28 (L): N 125.116 125.116 122.203 2.913 RESID 28 (L): HA 4.011 4.011 4.400 -0.389 RESID 28 (L): CA 56.087 56.087 54.584 1.503 RESID 28 (L): CB 43.321 43.321 43.286 0.035 RESID 28 (L): H 7.374 7.374 7.347 0.027 RESID 29 (D): N 125.924 125.924 124.750 1.174 RESID 29 (D): HA 4.834 4.834 4.629 0.205 RESID 29 (D): CA 53.920 53.920 54.842 -0.922 RESID 29 (D): CB 41.379 41.379 41.531 -0.152 RESID 29 (D): H 8.699 8.699 8.566 0.133 RESID 30 (L): N 129.975 129.975 126.206 3.769 RESID 30 (L): HA 3.917 3.917 4.149 -0.232 RESID 30 (L): CA 56.388 56.388 57.332 -0.944 RESID 30 (L): CB 42.239 42.239 42.405 -0.166 RESID 30 (L): H 9.718 9.718 8.243 1.475 RESID 31 (V): N 121.212 121.212 118.020 3.192 RESID 31 (V): HA 4.193 4.193 3.613 0.580 RESID 31 (V): CA 64.433 64.433 66.639 -2.207 RESID 31 (V): CB 32.175 32.175 31.151 1.024 RESID 31 (V): H 8.163 8.163 7.459 0.704 RESID 32 (D): N 124.893 124.893 119.077 5.816 RESID 32 (D): HA 4.358 4.358 4.343 0.015 RESID 32 (D): CA 57.225 57.225 56.721 0.504 RESID 32 (D): CB 40.735 40.735 40.063 0.672 RESID 32 (D): H 9.385 9.385 8.646 0.739 RESID 33 (N): N 111.484 111.484 116.339 -4.855 RESID 33 (N): HA 4.720 4.720 4.596 0.124 RESID 33 (N): CA 53.886 53.886 53.686 0.200 RESID 33 (N): CB 39.006 39.006 39.039 -0.033 RESID 33 (N): H 7.396 7.396 7.658 -0.262 RESID 34 (G): N 106.957 106.957 106.239 0.718 RESID 34 (G): CA 46.607 46.607 45.687 0.920 RESID 34 (G): H 7.618 7.618 7.973 -0.355 RESID 35 (V): N 120.424 120.424 119.126 1.298 RESID 35 (V): HA 3.766 3.766 3.589 0.177 RESID 35 (V): CA 65.125 65.125 64.687 0.438 RESID 35 (V): CB 31.879 31.879 32.061 -0.182 RESID 35 (V): H 7.792 7.792 7.772 0.020 RESID 36 (I): N 116.364 116.364 120.751 -4.387 RESID 36 (I): HA 3.737 3.737 3.923 -0.186 RESID 36 (I): CA 60.685 60.685 61.506 -0.821 RESID 36 (I): CB 38.807 38.807 37.426 1.381 RESID 36 (I): H 7.331 7.331 7.807 -0.476 RESID 37 (D): N 127.306 127.306 127.931 -0.625 RESID 37 (D): HA 4.664 4.664 4.739 -0.075 RESID 37 (D): CA 51.616 51.616 52.703 -1.087 RESID 37 (D): CB 41.209 41.209 42.895 -1.685 RESID 37 (D): H 7.874 7.874 7.891 -0.017 RESID 38 (A): N 120.352 120.352 123.168 -2.816 RESID 38 (A): HA 3.995 3.995 4.048 -0.053 RESID 38 (A): CA 56.292 56.292 55.403 0.889 RESID 38 (A): CB 18.312 18.312 18.593 -0.281 RESID 38 (A): H 8.244 8.244 8.365 -0.121 RESID 39 (L): N 117.438 117.438 118.177 -0.739 RESID 39 (L): HA 4.250 4.250 4.154 0.096 RESID 39 (L): CA 57.355 57.355 56.989 0.366 RESID 39 (L): CB 41.236 41.236 41.114 0.123 RESID 39 (L): H 7.688 7.688 8.388 -0.700 RESID 40 (G): N 112.015 112.015 108.057 3.958 RESID 40 (G): CA 48.099 48.099 47.145 0.954 RESID 40 (G): H 8.732 8.732 8.189 0.543 RESID 41 (L): N 122.983 122.983 123.347 -0.364 RESID 41 (L): HA 3.851 3.851 3.883 -0.032 RESID 41 (L): CA 58.332 58.332 57.737 0.595 RESID 41 (L): CB 41.639 41.639 41.852 -0.213 RESID 41 (L): H 8.548 8.548 8.369 0.179 RESID 42 (L): N 116.076 116.076 119.833 -3.757 RESID 42 (L): HA 4.028 4.028 3.918 0.110 RESID 42 (L): CA 58.064 58.064 57.975 0.089 RESID 42 (L): CB 40.940 40.940 41.478 -0.538 RESID 42 (L): H 7.168 7.168 7.586 -0.418 RESID 43 (K): N 119.831 119.831 118.967 0.864 RESID 43 (K): HA 4.284 4.284 4.024 0.260 RESID 43 (K): CA 59.644 59.644 59.915 -0.271 RESID 43 (K): CB 32.527 32.527 32.255 0.272 RESID 43 (K): H 7.640 7.640 8.270 -0.630 RESID 44 (V): N 121.046 121.046 120.326 0.720 RESID 44 (V): HA 3.949 3.949 4.045 -0.096 RESID 44 (V): CB 31.643 31.643 31.571 0.072 RESID 44 (V): H 8.269 8.269 7.782 0.487 RESID 45 (I): N 119.333 119.333 119.741 -0.408 RESID 45 (I): HA 3.404 3.404 3.633 -0.229 RESID 45 (I): CA 66.148 66.148 64.774 1.374 RESID 45 (I): CB 38.277 38.277 37.290 0.987 RESID 45 (I): H 8.145 8.145 7.772 0.373 RESID 46 (A): N 121.213 121.213 123.433 -2.220 RESID 46 (A): HA 4.257 4.257 4.105 0.152 RESID 46 (A): CA 55.164 55.164 55.200 -0.036 RESID 46 (A): CB 18.368 18.368 18.370 -0.003 RESID 46 (A): H 7.792 7.792 7.944 -0.152 RESID 47 (W): N 121.416 121.416 120.241 1.175 RESID 47 (W): HA 4.234 4.234 4.406 -0.172 RESID 47 (W): CA 61.670 61.670 59.986 1.684 RESID 47 (W): CB 28.239 28.239 29.422 -1.183 RESID 47 (W): H 8.093 8.093 7.905 0.188 RESID 48 (L): N 118.963 118.963 121.052 -2.089 RESID 48 (L): HA 3.586 3.586 2.749 0.837 RESID 48 (L): CA 58.195 58.195 57.520 0.675 RESID 48 (L): CB 42.251 42.251 41.088 1.163 RESID 48 (L): H 8.693 8.693 7.375 1.318 RESID 49 (E): N 119.131 119.131 117.546 1.585 RESID 49 (E): HA 4.050 4.050 3.986 0.064 RESID 49 (E): CA 59.862 59.862 58.921 0.941 RESID 49 (E): CB 29.586 29.586 28.738 0.849 RESID 49 (E): H 7.771 7.771 7.764 0.007 RESID 50 (D): N 119.941 119.941 120.322 -0.381 RESID 50 (D): HA 4.237 4.237 4.398 -0.161 RESID 50 (D): CA 57.355 57.355 56.105 1.250 RESID 50 (D): CB 42.383 42.383 40.756 1.627 RESID 50 (D): H 7.697 7.697 7.638 0.059 RESID 51 (R): N 116.911 116.911 117.024 -0.113 RESID 51 (R): HA 3.736 3.736 3.978 -0.242 RESID 51 (R): CA 56.364 56.364 58.051 -1.687 RESID 51 (R): CB 29.315 29.315 30.262 -0.947 RESID 51 (R): H 8.881 8.881 7.768 1.113 RESID 52 (F): N 112.328 112.328 115.373 -3.045 RESID 52 (F): HA 4.675 4.675 4.584 0.091 RESID 52 (F): CA 57.413 57.413 57.709 -0.296 RESID 52 (F): CB 40.892 40.892 39.584 1.308 RESID 52 (F): H 7.284 7.284 7.494 -0.210 RESID 53 (G): N 109.826 109.826 109.633 0.193 RESID 53 (G): CA 46.801 46.801 45.535 1.266 RESID 53 (G): H 7.427 7.427 8.184 -0.757 RESID 54 (I): N 119.127 119.127 114.947 4.180 RESID 54 (I): HA 3.951 3.951 4.488 -0.537 RESID 54 (I): CA 60.685 60.685 59.339 1.346 RESID 54 (I): CB 39.490 39.490 39.407 0.083 RESID 54 (I): H 6.876 6.876 7.501 -0.625 RESID 55 (A): N 129.823 129.823 125.193 4.630 RESID 55 (A): HA 4.414 4.414 4.563 -0.149 RESID 55 (A): CA 51.610 51.610 50.715 0.895 RESID 55 (A): CB 19.262 19.262 19.471 -0.209 RESID 55 (A): H 8.499 8.499 8.649 -0.150 RESID 56 (A): N 126.300 126.300 127.548 -1.248 RESID 56 (A): HA 4.269 4.269 4.099 0.170 RESID 56 (A): CA 53.474 53.474 54.632 -1.158 RESID 56 (A): CB 19.244 19.244 18.536 0.708 RESID 56 (A): H 8.641 8.641 9.034 -0.393 RESID 57 (D): N 116.395 116.395 116.602 -0.207 RESID 57 (D): HA 4.479 4.479 4.406 0.073 RESID 57 (D): CA 55.226 55.226 56.162 -0.936 RESID 57 (D): CB 40.922 40.922 40.392 0.529 RESID 57 (D): H 8.337 8.337 8.518 -0.181 RESID 58 (D): N 118.557 118.557 118.758 -0.201 RESID 58 (D): HA 4.636 4.636 4.435 0.201 RESID 58 (D): CA 55.144 55.144 56.070 -0.926 RESID 58 (D): CB 41.504 41.504 41.261 0.243 RESID 58 (D): H 8.027 8.027 7.914 0.113 RESID 59 (V): N 118.898 118.898 118.583 0.315 RESID 59 (V): HA 4.176 4.176 4.256 -0.080 RESID 59 (V): CA 62.300 62.300 60.551 1.749 RESID 59 (V): CB 33.078 33.078 34.500 -1.422 RESID 59 (V): H 7.716 7.716 7.555 0.161 RESID 60 (E): N 122.888 122.888 126.004 -3.116 RESID 60 (E): HA 4.284 4.284 4.413 -0.129 RESID 60 (E): CA 56.546 56.546 56.081 0.465 RESID 60 (E): CB 29.782 29.782 30.458 -0.676 RESID 60 (E): H 8.367 8.367 8.409 -0.042 RESID 61 (L): N 124.827 124.827 125.822 -0.995 RESID 61 (L): HA 4.358 4.358 4.552 -0.194 RESID 61 (L): CA 54.816 54.816 54.079 0.737 RESID 61 (L): CB 41.937 41.937 43.309 -1.372 RESID 61 (L): H 8.198 8.198 8.584 -0.386 RESID 62 (S): N 118.715 118.715 117.721 0.994 RESID 62 (S): HA 4.809 4.809 4.933 -0.124 RESID 62 (S): CA 55.732 55.732 55.153 0.579 RESID 62 (S): CB 64.017 64.017 64.512 -0.495 RESID 62 (S): H 8.137 8.137 8.287 -0.150 RESID 63 (P): HA 4.253 4.253 4.298 -0.045 RESID 63 (P): CA 64.896 64.896 65.240 -0.344 RESID 63 (P): CB 32.052 32.052 31.768 0.284 RESID 64 (E): N 116.554 116.554 118.039 -1.485 RESID 64 (E): HA 3.873 3.873 4.120 -0.247 RESID 64 (E): CA 58.719 58.719 58.937 -0.218 RESID 64 (E): CB 28.681 28.681 29.016 -0.335 RESID 64 (E): H 8.316 8.316 8.914 -0.598 RESID 65 (H): N 115.487 115.487 119.256 -3.769 RESID 65 (H): HA 4.280 4.280 4.227 0.053 RESID 65 (H): CA 57.652 57.652 57.799 -0.147 RESID 65 (H): CB 29.882 29.882 29.613 0.269 RESID 65 (H): H 7.274 7.274 8.258 -0.984 RESID 66 (F): N 116.127 116.127 115.911 0.216 RESID 66 (F): HA 4.766 4.766 4.445 0.321 RESID 66 (F): CA 55.782 55.782 57.654 -1.872 RESID 66 (F): CB 38.908 38.908 37.761 1.147 RESID 66 (F): H 7.239 7.239 7.649 -0.410 RESID 67 (R): N 112.468 112.468 119.768 -7.300 RESID 67 (R): HA 4.085 4.085 4.011 0.074 RESID 67 (R): CA 58.287 58.287 58.769 -0.482 RESID 67 (R): CB 31.760 31.760 30.570 1.190 RESID 67 (R): H 6.628 6.628 7.943 -1.315 RESID 68 (S): N 109.305 109.305 110.856 -1.551 RESID 68 (S): HA 4.980 4.980 4.888 0.092 RESID 68 (S): CA 55.785 55.785 56.941 -1.156 RESID 68 (S): CB 67.691 67.691 65.961 1.730 RESID 68 (S): H 8.145 8.145 7.484 0.661 RESID 69 (I): N 122.602 122.602 122.302 0.300 RESID 69 (I): HA 3.676 3.676 3.770 -0.094 RESID 69 (I): CA 66.754 66.754 65.407 1.347 RESID 69 (I): CB 37.296 37.296 37.707 -0.411 RESID 69 (I): H 9.775 9.775 9.010 0.765 RESID 70 (R): N 118.764 118.764 119.075 -0.311 RESID 70 (R): HA 3.955 3.955 4.066 -0.111 RESID 70 (R): CA 60.533 60.533 59.686 0.847 RESID 70 (R): CB 30.418 30.418 29.879 0.539 RESID 70 (R): H 8.910 8.910 8.585 0.325 RESID 71 (S): N 117.670 117.670 115.471 2.199 RESID 71 (S): HA 4.330 4.330 4.329 0.001 RESID 71 (S): CA 62.287 62.287 61.460 0.827 RESID 71 (S): CB 63.278 63.278 62.405 0.873 RESID 71 (S): H 8.518 8.518 7.627 0.891 RESID 72 (I): N 127.447 127.447 124.665 2.782 RESID 72 (I): HA 3.910 3.910 3.894 0.016 RESID 72 (I): CA 66.811 66.811 65.301 1.510 RESID 72 (I): CB 38.398 38.398 37.529 0.869 RESID 72 (I): H 8.762 8.762 7.387 1.375 RESID 73 (D): N 121.636 121.636 120.425 1.211 RESID 73 (D): HA 4.013 4.013 4.340 -0.327 RESID 73 (D): CA 59.148 59.148 57.411 1.737 RESID 73 (D): CB 43.540 43.540 40.684 2.856 RESID 73 (D): H 8.677 8.677 8.291 0.386 RESID 74 (A): N 118.793 118.793 122.063 -3.270 RESID 74 (A): HA 4.044 4.044 4.098 -0.054 RESID 74 (A): CA 55.321 55.321 55.066 0.256 RESID 74 (A): CB 17.945 17.945 18.345 -0.400 RESID 74 (A): H 8.005 8.005 7.755 0.250 RESID 75 (F): N 121.235 121.235 119.901 1.334 RESID 75 (F): HA 4.038 4.038 4.007 0.031 RESID 75 (F): CA 61.015 61.015 61.640 -0.625 RESID 75 (F): CB 38.837 38.837 39.254 -0.416 RESID 75 (F): H 8.353 8.353 8.439 -0.086 RESID 76 (V): N 120.866 120.866 118.864 2.002 RESID 76 (V): HA 2.943 2.943 3.329 -0.386 RESID 76 (V): CA 66.901 66.901 67.051 -0.150 RESID 76 (V): CB 31.247 31.247 31.295 -0.048 RESID 76 (V): H 8.544 8.544 8.458 0.086 RESID 77 (V): N 121.408 121.408 119.936 1.472 RESID 77 (V): HA 3.495 3.495 3.713 -0.218 RESID 77 (V): CA 66.833 66.833 65.195 1.638 RESID 77 (V): CB 31.930 31.930 31.069 0.861 RESID 77 (V): H 8.708 8.708 8.237 0.471 RESID 78 (G): N 106.402 106.402 106.745 -0.343 RESID 78 (G): CA 46.840 46.840 46.881 -0.041 RESID 78 (G): H 7.945 7.945 8.509 -0.564 RESID 79 (A): N 121.146 121.146 122.639 -1.493 RESID 79 (A): HA 4.207 4.207 3.872 0.335 RESID 79 (A): CA 52.929 52.929 54.362 -1.433 RESID 79 (A): CB 19.261 19.261 18.184 1.077 RESID 79 (A): H 7.639 7.639 7.554 0.085 RESID 80 (T): N 107.668 107.668 110.277 -2.609 RESID 80 (T): HA 4.443 4.443 4.250 0.193 RESID 80 (T): CA 61.406 61.406 63.051 -1.645 RESID 80 (T): CB 70.767 70.767 69.437 1.330 RESID 80 (T): H 7.449 7.449 7.668 -0.219 RESID 81 (T): N 119.953 119.953 116.559 3.394 RESID 81 (T): HA 4.665 4.665 4.775 -0.110 RESID 81 (T): CA 60.412 60.412 58.958 1.454 RESID 81 (T): CB 70.113 70.113 69.447 0.666 RESID 81 (T): H 7.685 7.685 7.658 0.027 RESID 82 (P): HA 4.689 4.689 4.599 0.090 RESID 82 (P): CA 61.688 61.688 62.172 -0.485 RESID 82 (P): CB 30.969 30.969 30.620 0.348 RESID 83 (P): HA 4.481 4.481 4.580 -0.099 RESID 83 (P): CA 62.931 62.931 62.331 0.600 RESID 83 (P): CB 32.193 32.193 32.894 -0.701 RESID 84 (V): N 120.691 120.691 121.239 -0.548 RESID 84 (V): HA 4.093 4.093 4.164 -0.071 RESID 84 (V): CA 62.339 62.339 62.219 0.120 RESID 84 (V): CB 32.851 32.851 32.892 -0.041 RESID 84 (V): H 8.257 8.257 8.063 0.194 RESID 85 (E): N 127.655 127.655 124.101 3.554 RESID 85 (E): HA 4.284 4.284 3.928 0.356 RESID 85 (E): CA 56.754 56.754 56.099 0.655 RESID 85 (E): CB 30.559 30.559 28.073 2.486 RESID 85 (E): H 8.202 8.202 8.733 -0.531 RESID 86 (A): N 126.437 126.437 121.959 4.478 RESID 86 (A): HA 4.051 4.051 4.194 -0.143 RESID 86 (A): CA 52.148 52.148 52.440 -0.292 RESID 86 (A): CB 19.460 19.460 19.563 -0.103 RESID 86 (A): H 8.323 8.323 8.074 0.249 RESID 87 (K): N 121.796 121.796 120.731 1.065 RESID 87 (K): HA 4.347 4.347 4.097 0.250 RESID 87 (K): CA 56.297 56.297 56.341 -0.044 RESID 87 (K): CB 33.276 33.276 33.113 0.163 RESID 87 (K): H 8.333 8.333 8.399 -0.066 RESID 88 (L): N 125.576 125.576 119.279 6.297 RESID 88 (L): HA 3.907 3.907 4.054 -0.147 RESID 88 (L): CA 55.772 55.772 56.682 -0.910 RESID 88 (L): CB 42.472 42.472 41.919 0.553 RESID 88 (L): H 8.444 8.444 8.522 -0.078 N HA C CA CB H RESID 2 (Q): 5.346 -0.514 ----- 3.009 0.188 1.030 RESID 3 (H): 0.354 0.979 ----- -1.752 2.573 1.092 RESID 4 (A): 1.196 -0.114 ----- 1.351 0.718 -1.100 RESID 5 (S): -1.160 0.047 ----- 0.337 -0.075 0.206 RESID 6 (V): 0.198 0.307 ----- -0.159 1.129 0.079 RESID 7 (I): 1.661 0.120 ----- -0.764 1.170 0.753 RESID 8 (A): 0.072 -0.129 ----- 0.947 0.636 0.798 RESID 9 (Q): -4.151 -0.043 ----- 0.210 -0.417 -0.466 RESID 10 (F): 2.155 0.167 ----- -0.494 0.656 -0.465 RESID 11 (V): -1.152 -0.561 ----- 0.762 -0.669 0.586 RESID 12 (V): 1.296 0.033 ----- -0.385 0.199 0.263 RESID 13 (E): -1.433 -0.195 ----- 0.610 0.511 -0.240 RESID 14 (E): -3.711 -0.331 ----- -1.886 -0.454 -0.600 RESID 15 (F): -0.406 0.341 ----- -0.228 -0.170 0.418 RESID 16 (L): -0.344 0.201 ----- 0.143 1.252 -0.298 RESID 17 (P): ----- 0.029 ----- 0.620 -0.027 ----- RESID 18 (D): -0.994 0.013 ----- 1.709 0.853 -0.102 RESID 19 (V): 0.725 -0.008 ----- 0.268 0.123 0.574 RESID 20 (A): -2.040 0.124 ----- -0.055 -0.804 0.423 RESID 21 (P): ----- -0.075 ----- 0.739 -0.352 ----- RESID 22 (A): -0.628 -0.030 ----- 0.103 0.697 0.125 RESID 23 (D): -2.193 0.049 ----- 0.196 0.141 -0.145 RESID 24 (V): 1.070 -0.355 ----- 0.874 -1.256 -0.306 RESID 25 (D): 2.953 -0.158 ----- 1.490 0.231 -0.198 RESID 26 (V): -0.664 -0.008 ----- 1.109 -0.441 -0.123 RESID 27 (D): -3.141 0.459 ----- -1.194 0.870 0.382 RESID 28 (L): 2.913 -0.389 ----- 1.503 0.035 0.027 RESID 29 (D): 1.174 0.205 ----- -0.922 -0.152 0.133 RESID 30 (L): 3.769 -0.232 ----- -0.944 -0.166 1.475 RESID 31 (V): 3.192 0.580 ----- -2.207 1.024 0.704 RESID 32 (D): 5.816 0.015 ----- 0.504 0.672 0.739 RESID 33 (N): -4.855 0.124 ----- 0.200 -0.033 -0.262 RESID 34 (G): 0.718 ----- ----- 0.920 ----- -0.355 RESID 35 (V): 1.298 0.177 ----- 0.438 -0.182 0.020 RESID 36 (I): -4.387 -0.186 ----- -0.821 1.381 -0.476 RESID 37 (D): -0.625 -0.075 ----- -1.087 -1.685 -0.017 RESID 38 (A): -2.816 -0.053 ----- 0.889 -0.281 -0.121 RESID 39 (L): -0.739 0.096 ----- 0.366 0.123 -0.700 RESID 40 (G): 3.958 ----- ----- 0.954 ----- 0.543 RESID 41 (L): -0.364 -0.032 ----- 0.595 -0.213 0.179 RESID 42 (L): -3.757 0.110 ----- 0.089 -0.538 -0.418 RESID 43 (K): 0.864 0.260 ----- -0.271 0.272 -0.630 RESID 44 (V): 0.720 -0.096 ----- ----- 0.072 0.487 RESID 45 (I): -0.408 -0.229 ----- 1.374 0.987 0.373 RESID 46 (A): -2.220 0.152 ----- -0.036 -0.003 -0.152 RESID 47 (W): 1.175 -0.172 ----- 1.684 -1.183 0.188 RESID 48 (L): -2.089 0.837 ----- 0.675 1.163 1.318 RESID 49 (E): 1.585 0.064 ----- 0.941 0.849 0.007 RESID 50 (D): -0.381 -0.161 ----- 1.250 1.627 0.059 RESID 51 (R): -0.113 -0.242 ----- -1.687 -0.947 1.113 RESID 52 (F): -3.045 0.091 ----- -0.296 1.308 -0.210 RESID 53 (G): 0.193 ----- ----- 1.266 ----- -0.757 RESID 54 (I): 4.180 -0.537 ----- 1.346 0.083 -0.625 RESID 55 (A): 4.630 -0.149 ----- 0.895 -0.209 -0.150 RESID 56 (A): -1.248 0.170 ----- -1.158 0.708 -0.393 RESID 57 (D): -0.207 0.073 ----- -0.936 0.529 -0.181 RESID 58 (D): -0.201 0.201 ----- -0.926 0.243 0.113 RESID 59 (V): 0.315 -0.080 ----- 1.749 -1.422 0.161 RESID 60 (E): -3.116 -0.129 ----- 0.465 -0.676 -0.042 RESID 61 (L): -0.995 -0.194 ----- 0.737 -1.372 -0.386 RESID 62 (S): 0.994 -0.124 ----- 0.579 -0.495 -0.150 RESID 63 (P): ----- -0.045 ----- -0.344 0.284 ----- RESID 64 (E): -1.485 -0.247 ----- -0.218 -0.335 -0.598 RESID 65 (H): -3.769 0.053 ----- -0.147 0.269 -0.984 RESID 66 (F): 0.216 0.321 ----- -1.872 1.147 -0.410 RESID 67 (R): -7.300 0.074 ----- -0.482 1.190 -1.315 RESID 68 (S): -1.551 0.092 ----- -1.156 1.730 0.661 RESID 69 (I): 0.300 -0.094 ----- 1.347 -0.411 0.765 RESID 70 (R): -0.311 -0.111 ----- 0.847 0.539 0.325 RESID 71 (S): 2.199 0.001 ----- 0.827 0.873 0.891 RESID 72 (I): 2.782 0.016 ----- 1.510 0.869 1.375 RESID 73 (D): 1.211 -0.327 ----- 1.737 2.856 0.386 RESID 74 (A): -3.270 -0.054 ----- 0.256 -0.400 0.250 RESID 75 (F): 1.334 0.031 ----- -0.625 -0.416 -0.086 RESID 76 (V): 2.002 -0.386 ----- -0.150 -0.048 0.086 RESID 77 (V): 1.472 -0.218 ----- 1.638 0.861 0.471 RESID 78 (G): -0.343 ----- ----- -0.041 ----- -0.564 RESID 79 (A): -1.493 0.335 ----- -1.433 1.077 0.085 RESID 80 (T): -2.609 0.193 ----- -1.645 1.330 -0.219 RESID 81 (T): 3.394 -0.110 ----- 1.454 0.666 0.027 RESID 82 (P): ----- 0.090 ----- -0.485 0.348 ----- RESID 83 (P): ----- -0.099 ----- 0.600 -0.701 ----- RESID 84 (V): -0.548 -0.071 ----- 0.120 -0.041 0.194 RESID 85 (E): 3.554 0.356 ----- 0.655 2.486 -0.531 RESID 86 (A): 4.478 -0.143 ----- -0.292 -0.103 0.249 RESID 87 (K): 1.065 0.250 ----- -0.044 0.163 -0.066 RESID 88 (L): 6.297 -0.147 ----- -0.910 0.553 -0.078 DATA CS_STAT_INFO N RMS: 2.538 ppm Count: 83 Average Difference: -0.096 +/- 2.551 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 92 Average Difference: 0.002 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.030 ppm Count: 87 Average Difference: -0.196 +/- 1.017 ppm DATA CS_STAT_INFO CB RMS: 0.899 ppm Count: 84 Average Difference: -0.286 +/- 0.858 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 83 Average Difference: -0.065 +/- 0.552 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.668 120.668 116.302 4.366 RESID 1 (M): HA 4.484 4.484 4.718 -0.234 RESID 1 (M): CA 55.257 55.257 55.252 0.005 RESID 1 (M): CB 34.517 34.517 33.808 0.709 RESID 1 (M): H 8.313 8.313 8.070 0.243 RESID 2 (Q): N 123.739 123.739 124.554 -0.815 RESID 2 (Q): HA 4.030 4.030 4.207 -0.177 RESID 2 (Q): CA 57.874 57.874 55.376 2.498 RESID 2 (Q): CB 29.938 29.938 28.916 1.022 RESID 2 (Q): H 9.455 9.455 8.277 1.178 RESID 3 (H): N 119.115 119.115 120.184 -1.069 RESID 3 (H): HA 5.116 5.116 4.200 0.916 RESID 3 (H): CA 55.494 55.494 56.131 -0.637 RESID 3 (H): CB 31.015 31.015 27.909 3.106 RESID 3 (H): H 9.783 9.783 9.062 0.721 RESID 4 (A): N 122.648 122.648 121.650 0.998 RESID 4 (A): HA 3.903 3.903 4.079 -0.176 RESID 4 (A): CA 56.479 56.479 54.924 1.555 RESID 4 (A): CB 19.194 19.194 18.836 0.358 RESID 4 (A): H 7.551 7.551 8.078 -0.527 RESID 5 (S): N 112.599 112.599 112.860 -0.261 RESID 5 (S): HA 4.298 4.298 4.163 0.135 RESID 5 (S): CA 62.117 62.117 61.159 0.958 RESID 5 (S): CB 62.334 62.334 62.880 -0.546 RESID 5 (S): H 8.736 8.736 8.336 0.400 RESID 6 (V): N 122.866 122.866 121.539 1.327 RESID 6 (V): HA 4.105 4.105 3.772 0.333 RESID 6 (V): CA 65.732 65.732 66.384 -0.652 RESID 6 (V): CB 32.737 32.737 31.729 1.008 RESID 6 (V): H 7.660 7.660 7.525 0.135 RESID 7 (I): N 121.715 121.715 120.061 1.654 RESID 7 (I): HA 4.224 4.224 4.127 0.097 RESID 7 (I): CA 65.329 65.329 65.834 -0.505 RESID 7 (I): CB 38.693 38.693 37.526 1.167 RESID 7 (I): H 8.519 8.519 7.517 1.002 RESID 8 (A): N 121.373 121.373 121.398 -0.025 RESID 8 (A): HA 3.895 3.895 4.012 -0.117 RESID 8 (A): CA 56.257 56.257 55.344 0.913 RESID 8 (A): CB 18.640 18.640 18.004 0.636 RESID 8 (A): H 8.940 8.940 8.220 0.720 RESID 9 (Q): N 115.076 115.076 119.283 -4.207 RESID 9 (Q): HA 3.870 3.870 3.938 -0.068 RESID 9 (Q): CA 59.192 59.192 59.000 0.192 RESID 9 (Q): CB 28.138 28.138 28.614 -0.476 RESID 9 (Q): H 7.729 7.729 7.906 -0.177 RESID 10 (F): N 120.207 120.207 118.816 1.391 RESID 10 (F): HA 4.085 4.085 3.878 0.207 RESID 10 (F): CA 60.893 60.893 61.773 -0.880 RESID 10 (F): CB 38.932 38.932 37.959 0.973 RESID 10 (F): H 7.301 7.301 7.852 -0.551 RESID 11 (V): N 117.569 117.569 120.041 -2.472 RESID 11 (V): HA 3.307 3.307 4.033 -0.726 RESID 11 (V): CA 66.508 66.508 65.958 0.550 RESID 11 (V): CB 31.487 31.487 32.021 -0.534 RESID 11 (V): H 8.370 8.370 7.846 0.524 RESID 12 (V): N 117.909 117.909 119.876 -1.967 RESID 12 (V): HA 3.741 3.741 3.589 0.152 RESID 12 (V): CA 65.876 65.876 67.093 -1.217 RESID 12 (V): CB 31.312 31.312 31.635 -0.323 RESID 12 (V): H 8.294 8.294 8.064 0.230 RESID 13 (E): N 117.918 117.918 118.138 -0.220 RESID 13 (E): HA 3.742 3.742 3.965 -0.223 RESID 13 (E): CA 59.307 59.307 58.427 0.880 RESID 13 (E): CB 29.489 29.489 29.268 0.221 RESID 13 (E): H 7.750 7.750 8.152 -0.402 RESID 14 (E): N 113.478 113.478 118.148 -4.670 RESID 14 (E): HA 3.778 3.778 4.126 -0.348 RESID 14 (E): CA 56.800 56.800 58.775 -1.975 RESID 14 (E): CB 29.643 29.643 30.285 -0.642 RESID 14 (E): H 7.603 7.603 7.984 -0.381 RESID 15 (F): N 114.193 114.193 115.803 -1.610 RESID 15 (F): HA 4.939 4.939 4.585 0.354 RESID 15 (F): CA 58.095 58.095 58.584 -0.488 RESID 15 (F): CB 42.095 42.095 42.274 -0.179 RESID 15 (F): H 7.908 7.908 7.602 0.306 RESID 16 (L): N 121.492 121.492 121.645 -0.153 RESID 16 (L): HA 4.967 4.967 4.793 0.174 RESID 16 (L): CA 52.377 52.377 52.151 0.226 RESID 16 (L): CB 44.733 44.733 43.397 1.336 RESID 16 (L): H 8.015 8.015 8.020 -0.005 RESID 17 (P): HA 4.383 4.383 4.399 -0.016 RESID 17 (P): CA 64.858 64.858 64.041 0.817 RESID 17 (P): CB 31.829 31.829 31.770 0.059 RESID 18 (D): N 116.508 116.508 117.954 -1.446 RESID 18 (D): HA 4.568 4.568 4.617 -0.049 RESID 18 (D): CA 54.688 54.688 53.554 1.134 RESID 18 (D): CB 40.626 40.626 40.846 -0.220 RESID 18 (D): H 8.399 8.399 8.473 -0.073 RESID 19 (V): N 122.135 122.135 120.723 1.412 RESID 19 (V): HA 4.118 4.118 4.152 -0.034 RESID 19 (V): CA 61.293 61.293 60.392 0.901 RESID 19 (V): CB 33.582 33.582 33.250 0.332 RESID 19 (V): H 7.760 7.760 7.268 0.492 RESID 20 (A): N 129.301 129.301 130.641 -1.340 RESID 20 (A): HA 4.599 4.599 4.545 0.054 RESID 20 (A): CA 50.270 50.270 50.125 0.145 RESID 20 (A): CB 17.428 17.428 18.394 -0.966 RESID 20 (A): H 8.761 8.761 8.482 0.279 RESID 21 (P): HA 4.077 4.077 4.168 -0.091 RESID 21 (P): CA 66.203 66.203 65.561 0.642 RESID 21 (P): CB 31.408 31.408 31.805 -0.397 RESID 22 (A): N 116.106 116.106 118.324 -2.218 RESID 22 (A): HA 4.117 4.117 4.153 -0.036 RESID 22 (A): CA 53.996 53.996 54.047 -0.051 RESID 22 (A): CB 18.844 18.844 18.376 0.468 RESID 22 (A): H 8.064 8.064 7.986 0.078 RESID 23 (D): N 115.541 115.541 117.021 -1.480 RESID 23 (D): HA 4.677 4.677 4.561 0.116 RESID 23 (D): CA 54.336 54.336 53.731 0.605 RESID 23 (D): CB 41.353 41.353 40.299 1.054 RESID 23 (D): H 8.003 8.003 8.154 -0.151 RESID 24 (V): N 121.517 121.517 121.002 0.515 RESID 24 (V): HA 3.821 3.821 4.144 -0.323 RESID 24 (V): CA 62.345 62.345 61.652 0.693 RESID 24 (V): CB 31.733 31.733 32.992 -1.259 RESID 24 (V): H 7.069 7.069 7.459 -0.390 RESID 25 (D): N 129.329 129.329 126.873 2.456 RESID 25 (D): HA 4.574 4.574 4.836 -0.262 RESID 25 (D): CA 54.566 54.566 53.497 1.069 RESID 25 (D): CB 42.333 42.333 41.480 0.853 RESID 25 (D): H 8.474 8.474 8.692 -0.218 RESID 26 (V): N 121.920 121.920 120.206 1.714 RESID 26 (V): HA 4.108 4.108 4.053 0.055 RESID 26 (V): CA 64.518 64.518 63.422 1.096 RESID 26 (V): CB 31.198 31.198 32.201 -1.003 RESID 26 (V): H 8.591 8.591 8.532 0.059 RESID 27 (D): N 116.286 116.286 118.968 -2.682 RESID 27 (D): HA 5.145 5.145 4.634 0.511 RESID 27 (D): CA 54.181 54.181 55.147 -0.966 RESID 27 (D): CB 42.575 42.575 40.807 1.768 RESID 27 (D): H 8.609 8.609 8.235 0.374 RESID 28 (L): N 125.116 125.116 121.932 3.184 RESID 28 (L): HA 4.011 4.011 4.452 -0.441 RESID 28 (L): CA 56.087 56.087 54.568 1.520 RESID 28 (L): CB 43.321 43.321 43.708 -0.387 RESID 28 (L): H 7.374 7.374 7.268 0.106 RESID 29 (D): N 125.924 125.924 124.860 1.064 RESID 29 (D): HA 4.834 4.834 4.619 0.215 RESID 29 (D): CA 53.920 53.920 55.081 -1.161 RESID 29 (D): CB 41.379 41.379 41.373 0.006 RESID 29 (D): H 8.699 8.699 8.640 0.059 RESID 30 (L): N 129.975 129.975 124.729 5.246 RESID 30 (L): HA 3.917 3.917 4.107 -0.190 RESID 30 (L): CA 56.388 56.388 57.449 -1.061 RESID 30 (L): CB 42.239 42.239 42.428 -0.189 RESID 30 (L): H 9.718 9.718 8.288 1.430 RESID 31 (V): N 121.212 121.212 117.855 3.357 RESID 31 (V): HA 4.193 4.193 3.574 0.619 RESID 31 (V): CA 64.433 64.433 66.512 -2.079 RESID 31 (V): CB 32.175 32.175 31.719 0.456 RESID 31 (V): H 8.163 8.163 7.593 0.570 RESID 32 (D): N 124.893 124.893 118.603 6.290 RESID 32 (D): HA 4.358 4.358 4.318 0.040 RESID 32 (D): CA 57.225 57.225 56.773 0.452 RESID 32 (D): CB 40.735 40.735 40.054 0.681 RESID 32 (D): H 9.385 9.385 8.741 0.644 RESID 33 (N): N 111.484 111.484 116.340 -4.856 RESID 33 (N): HA 4.720 4.720 4.583 0.137 RESID 33 (N): CA 53.886 53.886 53.669 0.217 RESID 33 (N): CB 39.006 39.006 39.024 -0.018 RESID 33 (N): H 7.396 7.396 7.681 -0.285 RESID 34 (G): N 106.957 106.957 106.064 0.893 RESID 34 (G): CA 46.607 46.607 45.733 0.873 RESID 34 (G): H 7.618 7.618 7.934 -0.316 RESID 35 (V): N 120.424 120.424 118.545 1.879 RESID 35 (V): HA 3.766 3.766 3.491 0.275 RESID 35 (V): CA 65.125 65.125 64.838 0.287 RESID 35 (V): CB 31.879 31.879 32.161 -0.282 RESID 35 (V): H 7.792 7.792 7.748 0.044 RESID 36 (I): N 116.364 116.364 120.085 -3.721 RESID 36 (I): HA 3.737 3.737 3.875 -0.138 RESID 36 (I): CA 60.685 60.685 61.766 -1.081 RESID 36 (I): CB 38.807 38.807 37.202 1.605 RESID 36 (I): H 7.331 7.331 7.929 -0.598 RESID 37 (D): N 127.306 127.306 128.192 -0.886 RESID 37 (D): HA 4.664 4.664 4.742 -0.078 RESID 37 (D): CA 51.616 51.616 52.967 -1.351 RESID 37 (D): CB 41.209 41.209 42.494 -1.285 RESID 37 (D): H 7.874 7.874 7.813 0.061 RESID 38 (A): N 120.352 120.352 122.954 -2.602 RESID 38 (A): HA 3.995 3.995 4.113 -0.118 RESID 38 (A): CA 56.292 56.292 55.271 1.021 RESID 38 (A): CB 18.312 18.312 18.605 -0.293 RESID 38 (A): H 8.244 8.244 8.316 -0.072 RESID 39 (L): N 117.438 117.438 118.392 -0.954 RESID 39 (L): HA 4.250 4.250 4.182 0.068 RESID 39 (L): CA 57.355 57.355 57.020 0.335 RESID 39 (L): CB 41.236 41.236 41.156 0.080 RESID 39 (L): H 7.688 7.688 8.411 -0.723 RESID 40 (G): N 112.015 112.015 107.869 4.146 RESID 40 (G): CA 48.099 48.099 47.153 0.946 RESID 40 (G): H 8.732 8.732 8.289 0.443 RESID 41 (L): N 122.983 122.983 123.229 -0.246 RESID 41 (L): HA 3.851 3.851 3.972 -0.121 RESID 41 (L): CA 58.332 58.332 57.513 0.819 RESID 41 (L): CB 41.639 41.639 41.922 -0.283 RESID 41 (L): H 8.548 8.548 8.116 0.432 RESID 42 (L): N 116.076 116.076 120.055 -3.979 RESID 42 (L): HA 4.028 4.028 3.889 0.139 RESID 42 (L): CA 58.064 58.064 58.527 -0.463 RESID 42 (L): CB 40.940 40.940 41.789 -0.849 RESID 42 (L): H 7.168 7.168 7.634 -0.466 RESID 43 (K): N 119.831 119.831 119.048 0.783 RESID 43 (K): HA 4.284 4.284 4.042 0.242 RESID 43 (K): CA 59.644 59.644 60.097 -0.453 RESID 43 (K): CB 32.527 32.527 32.358 0.169 RESID 43 (K): H 7.640 7.640 8.299 -0.659 RESID 44 (V): N 121.046 121.046 120.235 0.811 RESID 44 (V): HA 3.949 3.949 3.943 0.006 RESID 44 (V): CB 31.643 31.643 31.947 -0.304 RESID 44 (V): H 8.269 8.269 7.755 0.514 RESID 45 (I): N 119.333 119.333 119.635 -0.302 RESID 45 (I): HA 3.404 3.404 3.700 -0.296 RESID 45 (I): CA 66.148 66.148 63.995 2.153 RESID 45 (I): CB 38.277 38.277 37.469 0.808 RESID 45 (I): H 8.145 8.145 7.738 0.407 RESID 46 (A): N 121.213 121.213 123.167 -1.954 RESID 46 (A): HA 4.257 4.257 4.043 0.214 RESID 46 (A): CA 55.164 55.164 55.350 -0.186 RESID 46 (A): CB 18.368 18.368 18.537 -0.169 RESID 46 (A): H 7.792 7.792 8.261 -0.469 RESID 47 (W): N 121.416 121.416 120.304 1.112 RESID 47 (W): HA 4.234 4.234 4.437 -0.203 RESID 47 (W): CA 61.670 61.670 59.641 2.029 RESID 47 (W): CB 28.239 28.239 29.265 -1.026 RESID 47 (W): H 8.093 8.093 7.939 0.154 RESID 48 (L): N 118.963 118.963 120.792 -1.829 RESID 48 (L): HA 3.586 3.586 2.818 0.768 RESID 48 (L): CA 58.195 58.195 57.810 0.385 RESID 48 (L): CB 42.251 42.251 41.216 1.035 RESID 48 (L): H 8.693 8.693 7.165 1.528 RESID 49 (E): N 119.131 119.131 116.889 2.242 RESID 49 (E): HA 4.050 4.050 3.975 0.075 RESID 49 (E): CA 59.862 59.862 59.010 0.852 RESID 49 (E): CB 29.586 29.586 28.892 0.694 RESID 49 (E): H 7.771 7.771 7.585 0.186 RESID 50 (D): N 119.941 119.941 120.490 -0.549 RESID 50 (D): HA 4.237 4.237 4.465 -0.228 RESID 50 (D): CA 57.355 57.355 56.735 0.620 RESID 50 (D): CB 42.383 42.383 40.732 1.651 RESID 50 (D): H 7.697 7.697 7.716 -0.019 RESID 51 (R): N 116.911 116.911 119.770 -2.859 RESID 51 (R): HA 3.736 3.736 4.091 -0.355 RESID 51 (R): CA 56.364 56.364 58.923 -2.559 RESID 51 (R): CB 29.315 29.315 30.239 -0.924 RESID 51 (R): H 8.881 8.881 7.887 0.994 RESID 52 (F): N 112.328 112.328 116.611 -4.283 RESID 52 (F): HA 4.675 4.675 4.620 0.055 RESID 52 (F): CA 57.413 57.413 58.013 -0.600 RESID 52 (F): CB 40.892 40.892 38.989 1.903 RESID 52 (F): H 7.284 7.284 7.810 -0.526 RESID 53 (G): N 109.826 109.826 108.541 1.285 RESID 53 (G): CA 46.801 46.801 45.499 1.302 RESID 53 (G): H 7.427 7.427 7.695 -0.268 RESID 54 (I): N 119.127 119.127 114.474 4.653 RESID 54 (I): HA 3.951 3.951 4.525 -0.574 RESID 54 (I): CA 60.685 60.685 59.203 1.482 RESID 54 (I): CB 39.490 39.490 40.030 -0.540 RESID 54 (I): H 6.876 6.876 7.713 -0.837 RESID 55 (A): N 129.823 129.823 124.233 5.590 RESID 55 (A): HA 4.414 4.414 4.663 -0.249 RESID 55 (A): CA 51.610 51.610 50.245 1.365 RESID 55 (A): CB 19.262 19.262 20.688 -1.426 RESID 55 (A): H 8.499 8.499 8.260 0.239 RESID 56 (A): N 126.300 126.300 126.059 0.241 RESID 56 (A): HA 4.269 4.269 4.025 0.244 RESID 56 (A): CA 53.474 53.474 54.347 -0.874 RESID 56 (A): CB 19.244 19.244 18.307 0.937 RESID 56 (A): H 8.641 8.641 8.805 -0.164 RESID 57 (D): N 116.395 116.395 117.239 -0.844 RESID 57 (D): HA 4.479 4.479 4.389 0.090 RESID 57 (D): CA 55.226 55.226 56.385 -1.159 RESID 57 (D): CB 40.922 40.922 40.453 0.469 RESID 57 (D): H 8.337 8.337 8.508 -0.171 RESID 58 (D): N 118.557 118.557 119.141 -0.584 RESID 58 (D): HA 4.636 4.636 4.424 0.212 RESID 58 (D): CA 55.144 55.144 56.068 -0.923 RESID 58 (D): CB 41.504 41.504 41.340 0.164 RESID 58 (D): H 8.027 8.027 7.884 0.143 RESID 59 (V): N 118.898 118.898 118.165 0.733 RESID 59 (V): HA 4.176 4.176 4.250 -0.074 RESID 59 (V): CA 62.300 62.300 61.124 1.175 RESID 59 (V): CB 33.078 33.078 35.084 -2.006 RESID 59 (V): H 7.716 7.716 7.422 0.294 RESID 60 (E): N 122.888 122.888 125.530 -2.642 RESID 60 (E): HA 4.284 4.284 4.517 -0.233 RESID 60 (E): CA 56.546 56.546 55.618 0.928 RESID 60 (E): CB 29.782 29.782 30.910 -1.129 RESID 60 (E): H 8.367 8.367 8.327 0.040 RESID 61 (L): N 124.827 124.827 123.510 1.317 RESID 61 (L): HA 4.358 4.358 4.422 -0.064 RESID 61 (L): CA 54.816 54.816 54.412 0.404 RESID 61 (L): CB 41.937 41.937 43.298 -1.361 RESID 61 (L): H 8.198 8.198 8.430 -0.232 RESID 62 (S): N 118.715 118.715 117.681 1.034 RESID 62 (S): HA 4.809 4.809 4.959 -0.150 RESID 62 (S): CA 55.732 55.732 55.041 0.691 RESID 62 (S): CB 64.017 64.017 64.596 -0.579 RESID 62 (S): H 8.137 8.137 8.340 -0.203 RESID 63 (P): HA 4.253 4.253 4.259 -0.006 RESID 63 (P): CA 64.896 64.896 65.221 -0.325 RESID 63 (P): CB 32.052 32.052 31.787 0.265 RESID 64 (E): N 116.554 116.554 118.259 -1.705 RESID 64 (E): HA 3.873 3.873 4.181 -0.308 RESID 64 (E): CA 58.719 58.719 59.051 -0.332 RESID 64 (E): CB 28.681 28.681 28.995 -0.314 RESID 64 (E): H 8.316 8.316 9.030 -0.714 RESID 65 (H): N 115.487 115.487 119.596 -4.109 RESID 65 (H): HA 4.280 4.280 4.250 0.030 RESID 65 (H): CA 57.652 57.652 58.201 -0.549 RESID 65 (H): CB 29.882 29.882 29.605 0.277 RESID 65 (H): H 7.274 7.274 8.247 -0.973 RESID 66 (F): N 116.127 116.127 116.709 -0.582 RESID 66 (F): HA 4.766 4.766 4.423 0.343 RESID 66 (F): CA 55.782 55.782 57.577 -1.795 RESID 66 (F): CB 38.908 38.908 37.340 1.569 RESID 66 (F): H 7.239 7.239 7.681 -0.442 RESID 67 (R): N 112.468 112.468 119.226 -6.758 RESID 67 (R): HA 4.085 4.085 3.970 0.115 RESID 67 (R): CA 58.287 58.287 59.108 -0.821 RESID 67 (R): CB 31.760 31.760 30.318 1.442 RESID 67 (R): H 6.628 6.628 7.779 -1.151 RESID 68 (S): N 109.305 109.305 110.233 -0.928 RESID 68 (S): HA 4.980 4.980 4.845 0.135 RESID 68 (S): CA 55.785 55.785 56.644 -0.859 RESID 68 (S): CB 67.691 67.691 66.390 1.301 RESID 68 (S): H 8.145 8.145 7.285 0.860 RESID 69 (I): N 122.602 122.602 122.408 0.194 RESID 69 (I): HA 3.676 3.676 3.722 -0.046 RESID 69 (I): CA 66.754 66.754 65.377 1.377 RESID 69 (I): CB 37.296 37.296 37.542 -0.246 RESID 69 (I): H 9.775 9.775 9.105 0.670 RESID 70 (R): N 118.764 118.764 118.802 -0.038 RESID 70 (R): HA 3.955 3.955 3.927 0.028 RESID 70 (R): CA 60.533 60.533 60.063 0.470 RESID 70 (R): CB 30.418 30.418 29.656 0.762 RESID 70 (R): H 8.910 8.910 8.410 0.500 RESID 71 (S): N 117.670 117.670 114.912 2.758 RESID 71 (S): HA 4.330 4.330 4.288 0.042 RESID 71 (S): CA 62.287 62.287 61.324 0.963 RESID 71 (S): CB 63.278 63.278 62.673 0.605 RESID 71 (S): H 8.518 8.518 7.544 0.974 RESID 72 (I): N 127.447 127.447 123.437 4.010 RESID 72 (I): HA 3.910 3.910 3.739 0.171 RESID 72 (I): CA 66.811 66.811 65.309 1.502 RESID 72 (I): CB 38.398 38.398 37.489 0.909 RESID 72 (I): H 8.762 8.762 7.517 1.245 RESID 73 (D): N 121.636 121.636 120.292 1.344 RESID 73 (D): HA 4.013 4.013 4.335 -0.322 RESID 73 (D): CA 59.148 59.148 57.315 1.833 RESID 73 (D): CB 43.540 43.540 40.665 2.875 RESID 73 (D): H 8.677 8.677 8.159 0.518 RESID 74 (A): N 118.793 118.793 122.128 -3.335 RESID 74 (A): HA 4.044 4.044 3.977 0.067 RESID 74 (A): CA 55.321 55.321 55.318 0.003 RESID 74 (A): CB 17.945 17.945 18.564 -0.620 RESID 74 (A): H 8.005 8.005 7.757 0.248 RESID 75 (F): N 121.235 121.235 119.914 1.321 RESID 75 (F): HA 4.038 4.038 4.018 0.020 RESID 75 (F): CA 61.015 61.015 61.917 -0.902 RESID 75 (F): CB 38.837 38.837 39.334 -0.496 RESID 75 (F): H 8.353 8.353 8.563 -0.210 RESID 76 (V): N 120.866 120.866 119.033 1.833 RESID 76 (V): HA 2.943 2.943 3.330 -0.387 RESID 76 (V): CA 66.901 66.901 66.037 0.864 RESID 76 (V): CB 31.247 31.247 30.945 0.302 RESID 76 (V): H 8.544 8.544 8.211 0.333 RESID 77 (V): N 121.408 121.408 119.644 1.764 RESID 77 (V): HA 3.495 3.495 3.691 -0.196 RESID 77 (V): CA 66.833 66.833 66.715 0.118 RESID 77 (V): CB 31.930 31.930 31.187 0.743 RESID 77 (V): H 8.708 8.708 8.346 0.362 RESID 78 (G): N 106.402 106.402 107.009 -0.607 RESID 78 (G): CA 46.840 46.840 47.058 -0.218 RESID 78 (G): H 7.945 7.945 8.618 -0.673 RESID 79 (A): N 121.146 121.146 122.728 -1.582 RESID 79 (A): HA 4.207 4.207 3.898 0.309 RESID 79 (A): CA 52.929 52.929 54.233 -1.304 RESID 79 (A): CB 19.261 19.261 18.083 1.178 RESID 79 (A): H 7.639 7.639 7.520 0.119 RESID 80 (T): N 107.668 107.668 109.491 -1.823 RESID 80 (T): HA 4.443 4.443 4.188 0.255 RESID 80 (T): CA 61.406 61.406 63.177 -1.771 RESID 80 (T): CB 70.767 70.767 69.677 1.090 RESID 80 (T): H 7.449 7.449 7.621 -0.172 RESID 81 (T): N 119.953 119.953 116.187 3.766 RESID 81 (T): HA 4.665 4.665 4.835 -0.170 RESID 81 (T): CA 60.412 60.412 58.644 1.768 RESID 81 (T): CB 70.113 70.113 70.010 0.103 RESID 81 (T): H 7.685 7.685 7.942 -0.257 RESID 82 (P): HA 4.689 4.689 4.599 0.090 RESID 82 (P): CA 61.688 61.688 61.958 -0.270 RESID 82 (P): CB 30.969 30.969 30.681 0.288 RESID 83 (P): HA 4.481 4.481 4.520 -0.039 RESID 83 (P): CA 62.931 62.931 62.419 0.512 RESID 83 (P): CB 32.193 32.193 32.756 -0.563 RESID 84 (V): N 120.691 120.691 117.041 3.650 RESID 84 (V): HA 4.093 4.093 4.366 -0.273 RESID 84 (V): CA 62.339 62.339 61.207 1.132 RESID 84 (V): CB 32.851 32.851 33.458 -0.607 RESID 84 (V): H 8.257 8.257 8.086 0.171 RESID 85 (E): N 127.655 127.655 120.405 7.250 RESID 85 (E): HA 4.284 4.284 3.851 0.433 RESID 85 (E): CA 56.754 56.754 56.453 0.301 RESID 85 (E): CB 30.559 30.559 28.102 2.458 RESID 85 (E): H 8.202 8.202 8.676 -0.474 RESID 86 (A): N 126.437 126.437 121.242 5.195 RESID 86 (A): HA 4.051 4.051 4.108 -0.057 RESID 86 (A): CA 52.148 52.148 52.859 -0.711 RESID 86 (A): CB 19.460 19.460 19.463 -0.003 RESID 86 (A): H 8.323 8.323 8.110 0.213 RESID 87 (K): N 121.796 121.796 121.384 0.412 RESID 87 (K): HA 4.347 4.347 4.042 0.305 RESID 87 (K): CA 56.297 56.297 58.004 -1.707 RESID 87 (K): CB 33.276 33.276 32.657 0.619 RESID 87 (K): H 8.333 8.333 8.481 -0.148 RESID 88 (L): N 125.576 125.576 120.371 5.205 RESID 88 (L): HA 3.907 3.907 4.403 -0.496 RESID 88 (L): CA 55.772 55.772 54.609 1.163 RESID 88 (L): CB 42.472 42.472 42.396 0.076 RESID 88 (L): H 8.444 8.444 7.555 0.889 N HA C CA CB H RESID 2 (Q): -0.815 -0.177 ----- 2.498 1.022 1.178 RESID 3 (H): -1.069 0.916 ----- -0.637 3.106 0.721 RESID 4 (A): 0.998 -0.176 ----- 1.555 0.358 -0.527 RESID 5 (S): -0.261 0.135 ----- 0.958 -0.546 0.400 RESID 6 (V): 1.327 0.333 ----- -0.652 1.008 0.135 RESID 7 (I): 1.654 0.097 ----- -0.505 1.167 1.002 RESID 8 (A): -0.025 -0.117 ----- 0.913 0.636 0.720 RESID 9 (Q): -4.207 -0.068 ----- 0.192 -0.476 -0.177 RESID 10 (F): 1.391 0.207 ----- -0.880 0.973 -0.551 RESID 11 (V): -2.472 -0.726 ----- 0.550 -0.534 0.524 RESID 12 (V): -1.967 0.152 ----- -1.217 -0.323 0.230 RESID 13 (E): -0.220 -0.223 ----- 0.880 0.221 -0.402 RESID 14 (E): -4.670 -0.348 ----- -1.975 -0.642 -0.381 RESID 15 (F): -1.610 0.354 ----- -0.488 -0.179 0.306 RESID 16 (L): -0.153 0.174 ----- 0.226 1.336 -0.005 RESID 17 (P): ----- -0.016 ----- 0.817 0.059 ----- RESID 18 (D): -1.446 -0.049 ----- 1.134 -0.220 -0.073 RESID 19 (V): 1.412 -0.034 ----- 0.901 0.332 0.492 RESID 20 (A): -1.340 0.054 ----- 0.145 -0.966 0.279 RESID 21 (P): ----- -0.091 ----- 0.642 -0.397 ----- RESID 22 (A): -2.218 -0.036 ----- -0.051 0.468 0.078 RESID 23 (D): -1.480 0.116 ----- 0.605 1.054 -0.151 RESID 24 (V): 0.515 -0.323 ----- 0.693 -1.259 -0.390 RESID 25 (D): 2.456 -0.262 ----- 1.069 0.853 -0.218 RESID 26 (V): 1.714 0.055 ----- 1.096 -1.003 0.059 RESID 27 (D): -2.682 0.511 ----- -0.966 1.768 0.374 RESID 28 (L): 3.184 -0.441 ----- 1.520 -0.387 0.106 RESID 29 (D): 1.064 0.215 ----- -1.161 0.006 0.059 RESID 30 (L): 5.246 -0.190 ----- -1.061 -0.189 1.430 RESID 31 (V): 3.357 0.619 ----- -2.079 0.456 0.570 RESID 32 (D): 6.290 0.040 ----- 0.452 0.681 0.644 RESID 33 (N): -4.856 0.137 ----- 0.217 -0.018 -0.285 RESID 34 (G): 0.893 ----- ----- 0.873 ----- -0.316 RESID 35 (V): 1.879 0.275 ----- 0.287 -0.282 0.044 RESID 36 (I): -3.721 -0.138 ----- -1.081 1.605 -0.598 RESID 37 (D): -0.886 -0.078 ----- -1.351 -1.285 0.061 RESID 38 (A): -2.602 -0.118 ----- 1.021 -0.293 -0.072 RESID 39 (L): -0.954 0.068 ----- 0.335 0.080 -0.723 RESID 40 (G): 4.146 ----- ----- 0.946 ----- 0.443 RESID 41 (L): -0.246 -0.121 ----- 0.819 -0.283 0.432 RESID 42 (L): -3.979 0.139 ----- -0.463 -0.849 -0.466 RESID 43 (K): 0.783 0.242 ----- -0.453 0.169 -0.659 RESID 44 (V): 0.811 0.006 ----- ----- -0.304 0.514 RESID 45 (I): -0.302 -0.296 ----- 2.153 0.808 0.407 RESID 46 (A): -1.954 0.214 ----- -0.186 -0.169 -0.469 RESID 47 (W): 1.112 -0.203 ----- 2.029 -1.026 0.154 RESID 48 (L): -1.829 0.768 ----- 0.385 1.035 1.528 RESID 49 (E): 2.242 0.075 ----- 0.852 0.694 0.186 RESID 50 (D): -0.549 -0.228 ----- 0.620 1.651 -0.019 RESID 51 (R): -2.859 -0.355 ----- -2.559 -0.924 0.994 RESID 52 (F): -4.283 0.055 ----- -0.600 1.903 -0.526 RESID 53 (G): 1.285 ----- ----- 1.302 ----- -0.268 RESID 54 (I): 4.653 -0.574 ----- 1.482 -0.540 -0.837 RESID 55 (A): 5.590 -0.249 ----- 1.365 -1.426 0.239 RESID 56 (A): 0.241 0.244 ----- -0.874 0.937 -0.164 RESID 57 (D): -0.844 0.090 ----- -1.159 0.469 -0.171 RESID 58 (D): -0.584 0.212 ----- -0.923 0.164 0.143 RESID 59 (V): 0.733 -0.074 ----- 1.175 -2.006 0.294 RESID 60 (E): -2.642 -0.233 ----- 0.928 -1.129 0.040 RESID 61 (L): 1.317 -0.064 ----- 0.404 -1.361 -0.232 RESID 62 (S): 1.034 -0.150 ----- 0.691 -0.579 -0.203 RESID 63 (P): ----- -0.006 ----- -0.325 0.265 ----- RESID 64 (E): -1.705 -0.308 ----- -0.332 -0.314 -0.714 RESID 65 (H): -4.109 0.030 ----- -0.549 0.277 -0.973 RESID 66 (F): -0.582 0.343 ----- -1.795 1.569 -0.442 RESID 67 (R): -6.758 0.115 ----- -0.821 1.442 -1.151 RESID 68 (S): -0.928 0.135 ----- -0.859 1.301 0.860 RESID 69 (I): 0.194 -0.046 ----- 1.377 -0.246 0.670 RESID 70 (R): -0.038 0.028 ----- 0.470 0.762 0.500 RESID 71 (S): 2.758 0.042 ----- 0.963 0.605 0.974 RESID 72 (I): 4.010 0.171 ----- 1.502 0.909 1.245 RESID 73 (D): 1.344 -0.322 ----- 1.833 2.875 0.518 RESID 74 (A): -3.335 0.067 ----- 0.003 -0.620 0.248 RESID 75 (F): 1.321 0.020 ----- -0.902 -0.496 -0.210 RESID 76 (V): 1.833 -0.387 ----- 0.864 0.302 0.333 RESID 77 (V): 1.764 -0.196 ----- 0.118 0.743 0.362 RESID 78 (G): -0.607 ----- ----- -0.218 ----- -0.673 RESID 79 (A): -1.582 0.309 ----- -1.304 1.178 0.119 RESID 80 (T): -1.823 0.255 ----- -1.771 1.090 -0.172 RESID 81 (T): 3.766 -0.170 ----- 1.768 0.103 -0.257 RESID 82 (P): ----- 0.090 ----- -0.270 0.288 ----- RESID 83 (P): ----- -0.039 ----- 0.512 -0.563 ----- RESID 84 (V): 3.650 -0.273 ----- 1.132 -0.607 0.171 RESID 85 (E): 7.250 0.433 ----- 0.301 2.458 -0.474 RESID 86 (A): 5.195 -0.057 ----- -0.711 -0.003 0.213 RESID 87 (K): 0.412 0.305 ----- -1.707 0.619 -0.148 RESID 88 (L): 5.205 -0.496 ----- 1.163 0.076 0.889 DATA CS_STAT_INFO N RMS: 2.782 ppm Count: 83 Average Difference: -0.231 +/- 2.789 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 92 Average Difference: -0.002 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.078 ppm Count: 87 Average Difference: -0.159 +/- 1.073 ppm DATA CS_STAT_INFO CB RMS: 0.991 ppm Count: 84 Average Difference: -0.240 +/- 0.967 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 83 Average Difference: -0.097 +/- 0.546 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.668 120.668 121.452 -0.784 RESID 1 (M): HA 4.484 4.484 4.146 0.338 RESID 1 (M): CA 55.257 55.257 55.743 -0.486 RESID 1 (M): CB 34.517 34.517 32.000 2.517 RESID 1 (M): H 8.313 8.313 8.801 -0.488 RESID 2 (Q): N 123.739 123.739 121.892 1.847 RESID 2 (Q): HA 4.030 4.030 3.892 0.138 RESID 2 (Q): CA 57.874 57.874 57.631 0.243 RESID 2 (Q): CB 29.938 29.938 28.979 0.959 RESID 2 (Q): H 9.455 9.455 8.637 0.818 RESID 3 (H): N 119.115 119.115 113.281 5.834 RESID 3 (H): HA 5.116 5.116 4.864 0.252 RESID 3 (H): CA 55.494 55.494 55.526 -0.032 RESID 3 (H): CB 31.015 31.015 29.223 1.792 RESID 3 (H): H 9.783 9.783 7.922 1.861 RESID 4 (A): N 122.648 122.648 124.383 -1.735 RESID 4 (A): HA 3.903 3.903 4.213 -0.310 RESID 4 (A): CA 56.479 56.479 55.273 1.206 RESID 4 (A): CB 19.194 19.194 19.150 0.044 RESID 4 (A): H 7.551 7.551 8.105 -0.554 RESID 5 (S): N 112.599 112.599 114.387 -1.788 RESID 5 (S): HA 4.298 4.298 4.203 0.095 RESID 5 (S): CA 62.117 62.117 61.729 0.388 RESID 5 (S): CB 62.334 62.334 62.288 0.045 RESID 5 (S): H 8.736 8.736 8.415 0.321 RESID 6 (V): N 122.866 122.866 122.394 0.472 RESID 6 (V): HA 4.105 4.105 3.788 0.317 RESID 6 (V): CA 65.732 65.732 66.275 -0.543 RESID 6 (V): CB 32.737 32.737 31.729 1.008 RESID 6 (V): H 7.660 7.660 7.360 0.300 RESID 7 (I): N 121.715 121.715 120.467 1.248 RESID 7 (I): HA 4.224 4.224 3.785 0.439 RESID 7 (I): CA 65.329 65.329 66.056 -0.727 RESID 7 (I): CB 38.693 38.693 37.582 1.111 RESID 7 (I): H 8.519 8.519 7.629 0.890 RESID 8 (A): N 121.373 121.373 121.469 -0.096 RESID 8 (A): HA 3.895 3.895 3.964 -0.069 RESID 8 (A): CA 56.257 56.257 55.553 0.703 RESID 8 (A): CB 18.640 18.640 18.159 0.481 RESID 8 (A): H 8.940 8.940 8.389 0.551 RESID 9 (Q): N 115.076 115.076 119.636 -4.560 RESID 9 (Q): HA 3.870 3.870 4.091 -0.221 RESID 9 (Q): CA 59.192 59.192 58.868 0.324 RESID 9 (Q): CB 28.138 28.138 28.990 -0.852 RESID 9 (Q): H 7.729 7.729 8.247 -0.518 RESID 10 (F): N 120.207 120.207 120.027 0.180 RESID 10 (F): HA 4.085 4.085 4.341 -0.256 RESID 10 (F): CA 60.893 60.893 60.143 0.750 RESID 10 (F): CB 38.932 38.932 39.026 -0.094 RESID 10 (F): H 7.301 7.301 8.670 -1.369 RESID 11 (V): N 117.569 117.569 120.681 -3.112 RESID 11 (V): HA 3.307 3.307 2.461 0.846 RESID 11 (V): CA 66.508 66.508 65.470 1.038 RESID 11 (V): CB 31.487 31.487 31.617 -0.130 RESID 11 (V): H 8.370 8.370 8.196 0.174 RESID 12 (V): N 117.909 117.909 119.401 -1.492 RESID 12 (V): HA 3.741 3.741 3.544 0.197 RESID 12 (V): CA 65.876 65.876 66.248 -0.372 RESID 12 (V): CB 31.312 31.312 31.644 -0.332 RESID 12 (V): H 8.294 8.294 7.577 0.717 RESID 13 (E): N 117.918 117.918 119.768 -1.850 RESID 13 (E): HA 3.742 3.742 4.088 -0.346 RESID 13 (E): CA 59.307 59.307 58.966 0.341 RESID 13 (E): CB 29.489 29.489 29.456 0.033 RESID 13 (E): H 7.750 7.750 7.697 0.053 RESID 14 (E): N 113.478 113.478 118.367 -4.889 RESID 14 (E): HA 3.778 3.778 3.868 -0.090 RESID 14 (E): CA 56.800 56.800 58.657 -1.857 RESID 14 (E): CB 29.643 29.643 29.509 0.134 RESID 14 (E): H 7.603 7.603 7.503 0.100 RESID 15 (F): N 114.193 114.193 115.777 -1.584 RESID 15 (F): HA 4.939 4.939 4.405 0.534 RESID 15 (F): CA 58.095 58.095 60.361 -2.266 RESID 15 (F): CB 42.095 42.095 40.352 1.743 RESID 15 (F): H 7.908 7.908 7.515 0.393 RESID 16 (L): N 121.492 121.492 120.295 1.197 RESID 16 (L): HA 4.967 4.967 4.823 0.144 RESID 16 (L): CA 52.377 52.377 52.229 0.148 RESID 16 (L): CB 44.733 44.733 43.324 1.409 RESID 16 (L): H 8.015 8.015 8.476 -0.461 RESID 17 (P): HA 4.383 4.383 4.397 -0.014 RESID 17 (P): CA 64.858 64.858 64.190 0.668 RESID 17 (P): CB 31.829 31.829 31.798 0.031 RESID 18 (D): N 116.508 116.508 118.417 -1.909 RESID 18 (D): HA 4.568 4.568 4.746 -0.178 RESID 18 (D): CA 54.688 54.688 53.928 0.760 RESID 18 (D): CB 40.626 40.626 40.643 -0.017 RESID 18 (D): H 8.399 8.399 8.637 -0.238 RESID 19 (V): N 122.135 122.135 120.698 1.437 RESID 19 (V): HA 4.118 4.118 4.141 -0.023 RESID 19 (V): CA 61.293 61.293 61.251 0.042 RESID 19 (V): CB 33.582 33.582 34.180 -0.598 RESID 19 (V): H 7.760 7.760 7.346 0.414 RESID 20 (A): N 129.301 129.301 130.351 -1.050 RESID 20 (A): HA 4.599 4.599 4.556 0.043 RESID 20 (A): CA 50.270 50.270 50.161 0.109 RESID 20 (A): CB 17.428 17.428 18.199 -0.771 RESID 20 (A): H 8.761 8.761 8.390 0.371 RESID 21 (P): HA 4.077 4.077 4.130 -0.053 RESID 21 (P): CA 66.203 66.203 65.605 0.598 RESID 21 (P): CB 31.408 31.408 31.809 -0.401 RESID 22 (A): N 116.106 116.106 116.944 -0.838 RESID 22 (A): HA 4.117 4.117 4.163 -0.046 RESID 22 (A): CA 53.996 53.996 54.061 -0.065 RESID 22 (A): CB 18.844 18.844 18.317 0.527 RESID 22 (A): H 8.064 8.064 8.002 0.062 RESID 23 (D): N 115.541 115.541 117.872 -2.331 RESID 23 (D): HA 4.677 4.677 4.689 -0.012 RESID 23 (D): CA 54.336 54.336 54.375 -0.039 RESID 23 (D): CB 41.353 41.353 40.784 0.569 RESID 23 (D): H 8.003 8.003 8.143 -0.140 RESID 24 (V): N 121.517 121.517 121.029 0.488 RESID 24 (V): HA 3.821 3.821 4.108 -0.287 RESID 24 (V): CA 62.345 62.345 61.539 0.806 RESID 24 (V): CB 31.733 31.733 33.124 -1.391 RESID 24 (V): H 7.069 7.069 7.411 -0.342 RESID 25 (D): N 129.329 129.329 127.925 1.404 RESID 25 (D): HA 4.574 4.574 4.834 -0.260 RESID 25 (D): CA 54.566 54.566 53.215 1.351 RESID 25 (D): CB 42.333 42.333 41.668 0.665 RESID 25 (D): H 8.474 8.474 8.725 -0.251 RESID 26 (V): N 121.920 121.920 121.270 0.650 RESID 26 (V): HA 4.108 4.108 4.024 0.084 RESID 26 (V): CA 64.518 64.518 63.139 1.379 RESID 26 (V): CB 31.198 31.198 31.918 -0.720 RESID 26 (V): H 8.591 8.591 8.584 0.007 RESID 27 (D): N 116.286 116.286 118.561 -2.275 RESID 27 (D): HA 5.145 5.145 4.608 0.537 RESID 27 (D): CA 54.181 54.181 55.430 -1.249 RESID 27 (D): CB 42.575 42.575 40.597 1.978 RESID 27 (D): H 8.609 8.609 8.135 0.474 RESID 28 (L): N 125.116 125.116 121.970 3.146 RESID 28 (L): HA 4.011 4.011 4.449 -0.438 RESID 28 (L): CA 56.087 56.087 54.555 1.532 RESID 28 (L): CB 43.321 43.321 43.737 -0.416 RESID 28 (L): H 7.374 7.374 7.266 0.108 RESID 29 (D): N 125.924 125.924 124.859 1.065 RESID 29 (D): HA 4.834 4.834 4.629 0.205 RESID 29 (D): CA 53.920 53.920 55.037 -1.117 RESID 29 (D): CB 41.379 41.379 41.404 -0.025 RESID 29 (D): H 8.699 8.699 8.601 0.098 RESID 30 (L): N 129.975 129.975 124.638 5.337 RESID 30 (L): HA 3.917 3.917 4.091 -0.174 RESID 30 (L): CA 56.388 56.388 57.420 -1.032 RESID 30 (L): CB 42.239 42.239 42.413 -0.175 RESID 30 (L): H 9.718 9.718 8.318 1.400 RESID 31 (V): N 121.212 121.212 117.839 3.373 RESID 31 (V): HA 4.193 4.193 3.563 0.630 RESID 31 (V): CA 64.433 64.433 66.458 -2.025 RESID 31 (V): CB 32.175 32.175 31.710 0.465 RESID 31 (V): H 8.163 8.163 7.666 0.497 RESID 32 (D): N 124.893 124.893 118.620 6.273 RESID 32 (D): HA 4.358 4.358 4.314 0.044 RESID 32 (D): CA 57.225 57.225 56.774 0.451 RESID 32 (D): CB 40.735 40.735 40.047 0.688 RESID 32 (D): H 9.385 9.385 8.728 0.657 RESID 33 (N): N 111.484 111.484 116.318 -4.834 RESID 33 (N): HA 4.720 4.720 4.580 0.140 RESID 33 (N): CA 53.886 53.886 53.669 0.217 RESID 33 (N): CB 39.006 39.006 39.017 -0.011 RESID 33 (N): H 7.396 7.396 7.692 -0.296 RESID 34 (G): N 106.957 106.957 106.021 0.936 RESID 34 (G): CA 46.607 46.607 45.718 0.889 RESID 34 (G): H 7.618 7.618 7.933 -0.315 RESID 35 (V): N 120.424 120.424 118.453 1.971 RESID 35 (V): HA 3.766 3.766 3.619 0.147 RESID 35 (V): CA 65.125 65.125 64.829 0.296 RESID 35 (V): CB 31.879 31.879 32.048 -0.169 RESID 35 (V): H 7.792 7.792 7.754 0.038 RESID 36 (I): N 116.364 116.364 120.304 -3.940 RESID 36 (I): HA 3.737 3.737 3.699 0.038 RESID 36 (I): CA 60.685 60.685 61.565 -0.880 RESID 36 (I): CB 38.807 38.807 37.284 1.523 RESID 36 (I): H 7.331 7.331 7.717 -0.386 RESID 37 (D): N 127.306 127.306 127.944 -0.638 RESID 37 (D): HA 4.664 4.664 4.750 -0.086 RESID 37 (D): CA 51.616 51.616 53.115 -1.499 RESID 37 (D): CB 41.209 41.209 42.437 -1.228 RESID 37 (D): H 7.874 7.874 7.839 0.035 RESID 38 (A): N 120.352 120.352 123.302 -2.950 RESID 38 (A): HA 3.995 3.995 4.125 -0.130 RESID 38 (A): CA 56.292 56.292 55.257 1.035 RESID 38 (A): CB 18.312 18.312 18.601 -0.289 RESID 38 (A): H 8.244 8.244 8.336 -0.092 RESID 39 (L): N 117.438 117.438 118.905 -1.467 RESID 39 (L): HA 4.250 4.250 4.254 -0.004 RESID 39 (L): CA 57.355 57.355 57.579 -0.224 RESID 39 (L): CB 41.236 41.236 40.692 0.544 RESID 39 (L): H 7.688 7.688 8.519 -0.831 RESID 40 (G): N 112.015 112.015 107.901 4.114 RESID 40 (G): CA 48.099 48.099 47.290 0.809 RESID 40 (G): H 8.732 8.732 8.362 0.370 RESID 41 (L): N 122.983 122.983 123.207 -0.224 RESID 41 (L): HA 3.851 3.851 3.989 -0.138 RESID 41 (L): CA 58.332 58.332 57.541 0.791 RESID 41 (L): CB 41.639 41.639 42.008 -0.369 RESID 41 (L): H 8.548 8.548 8.271 0.277 RESID 42 (L): N 116.076 116.076 120.144 -4.068 RESID 42 (L): HA 4.028 4.028 3.905 0.123 RESID 42 (L): CA 58.064 58.064 58.540 -0.476 RESID 42 (L): CB 40.940 40.940 41.814 -0.874 RESID 42 (L): H 7.168 7.168 7.697 -0.529 RESID 43 (K): N 119.831 119.831 119.102 0.729 RESID 43 (K): HA 4.284 4.284 4.055 0.229 RESID 43 (K): CA 59.644 59.644 59.995 -0.351 RESID 43 (K): CB 32.527 32.527 32.298 0.229 RESID 43 (K): H 7.640 7.640 8.353 -0.713 RESID 44 (V): N 121.046 121.046 120.237 0.809 RESID 44 (V): HA 3.949 3.949 4.186 -0.237 RESID 44 (V): CB 31.643 31.643 31.727 -0.084 RESID 44 (V): H 8.269 8.269 7.906 0.363 RESID 45 (I): N 119.333 119.333 120.062 -0.729 RESID 45 (I): HA 3.404 3.404 3.683 -0.279 RESID 45 (I): CA 66.148 66.148 64.128 2.020 RESID 45 (I): CB 38.277 38.277 37.081 1.196 RESID 45 (I): H 8.145 8.145 7.867 0.278 RESID 46 (A): N 121.213 121.213 123.753 -2.540 RESID 46 (A): HA 4.257 4.257 4.483 -0.226 RESID 46 (A): CA 55.164 55.164 54.888 0.276 RESID 46 (A): CB 18.368 18.368 18.610 -0.242 RESID 46 (A): H 7.792 7.792 8.059 -0.267 RESID 47 (W): N 121.416 121.416 120.304 1.112 RESID 47 (W): HA 4.234 4.234 4.538 -0.304 RESID 47 (W): CA 61.670 61.670 59.609 2.061 RESID 47 (W): CB 28.239 28.239 29.621 -1.382 RESID 47 (W): H 8.093 8.093 8.178 -0.085 RESID 48 (L): N 118.963 118.963 121.156 -2.193 RESID 48 (L): HA 3.586 3.586 2.987 0.599 RESID 48 (L): CA 58.195 58.195 57.819 0.376 RESID 48 (L): CB 42.251 42.251 41.510 0.741 RESID 48 (L): H 8.693 8.693 7.752 0.941 RESID 49 (E): N 119.131 119.131 117.579 1.552 RESID 49 (E): HA 4.050 4.050 3.950 0.100 RESID 49 (E): CA 59.862 59.862 59.010 0.852 RESID 49 (E): CB 29.586 29.586 28.897 0.689 RESID 49 (E): H 7.771 7.771 7.818 -0.047 RESID 50 (D): N 119.941 119.941 121.193 -1.252 RESID 50 (D): HA 4.237 4.237 4.424 -0.187 RESID 50 (D): CA 57.355 57.355 56.320 1.035 RESID 50 (D): CB 42.383 42.383 40.700 1.683 RESID 50 (D): H 7.697 7.697 7.742 -0.045 RESID 51 (R): N 116.911 116.911 117.793 -0.882 RESID 51 (R): HA 3.736 3.736 4.054 -0.318 RESID 51 (R): CA 56.364 56.364 58.432 -2.068 RESID 51 (R): CB 29.315 29.315 30.573 -1.258 RESID 51 (R): H 8.881 8.881 7.841 1.040 RESID 52 (F): N 112.328 112.328 115.392 -3.064 RESID 52 (F): HA 4.675 4.675 4.651 0.024 RESID 52 (F): CA 57.413 57.413 57.618 -0.205 RESID 52 (F): CB 40.892 40.892 39.728 1.164 RESID 52 (F): H 7.284 7.284 7.669 -0.385 RESID 53 (G): N 109.826 109.826 109.862 -0.036 RESID 53 (G): CA 46.801 46.801 45.552 1.249 RESID 53 (G): H 7.427 7.427 8.477 -1.050 RESID 54 (I): N 119.127 119.127 116.705 2.422 RESID 54 (I): HA 3.951 3.951 4.428 -0.477 RESID 54 (I): CA 60.685 60.685 60.161 0.524 RESID 54 (I): CB 39.490 39.490 38.697 0.793 RESID 54 (I): H 6.876 6.876 7.428 -0.552 RESID 55 (A): N 129.823 129.823 128.518 1.305 RESID 55 (A): HA 4.414 4.414 4.304 0.110 RESID 55 (A): CA 51.610 51.610 51.878 -0.268 RESID 55 (A): CB 19.262 19.262 19.768 -0.506 RESID 55 (A): H 8.499 8.499 8.375 0.124 RESID 56 (A): N 126.300 126.300 125.398 0.902 RESID 56 (A): HA 4.269 4.269 4.011 0.258 RESID 56 (A): CA 53.474 53.474 54.721 -1.247 RESID 56 (A): CB 19.244 19.244 18.740 0.504 RESID 56 (A): H 8.641 8.641 8.870 -0.229 RESID 57 (D): N 116.395 116.395 117.550 -1.155 RESID 57 (D): HA 4.479 4.479 4.332 0.147 RESID 57 (D): CA 55.226 55.226 56.154 -0.928 RESID 57 (D): CB 40.922 40.922 40.627 0.295 RESID 57 (D): H 8.337 8.337 8.145 0.192 RESID 58 (D): N 118.557 118.557 118.502 0.055 RESID 58 (D): HA 4.636 4.636 4.462 0.174 RESID 58 (D): CA 55.144 55.144 55.780 -0.636 RESID 58 (D): CB 41.504 41.504 41.511 -0.007 RESID 58 (D): H 8.027 8.027 7.884 0.143 RESID 59 (V): N 118.898 118.898 118.939 -0.041 RESID 59 (V): HA 4.176 4.176 4.235 -0.059 RESID 59 (V): CA 62.300 62.300 61.303 0.996 RESID 59 (V): CB 33.078 33.078 34.209 -1.131 RESID 59 (V): H 7.716 7.716 7.488 0.228 RESID 60 (E): N 122.888 122.888 126.245 -3.357 RESID 60 (E): HA 4.284 4.284 4.409 -0.125 RESID 60 (E): CA 56.546 56.546 55.804 0.742 RESID 60 (E): CB 29.782 29.782 30.668 -0.886 RESID 60 (E): H 8.367 8.367 8.390 -0.023 RESID 61 (L): N 124.827 124.827 125.653 -0.826 RESID 61 (L): HA 4.358 4.358 4.461 -0.103 RESID 61 (L): CA 54.816 54.816 54.258 0.558 RESID 61 (L): CB 41.937 41.937 42.586 -0.649 RESID 61 (L): H 8.198 8.198 8.412 -0.214 RESID 62 (S): N 118.715 118.715 119.255 -0.540 RESID 62 (S): HA 4.809 4.809 4.957 -0.148 RESID 62 (S): CA 55.732 55.732 55.682 0.050 RESID 62 (S): CB 64.017 64.017 64.923 -0.906 RESID 62 (S): H 8.137 8.137 8.209 -0.072 RESID 63 (P): HA 4.253 4.253 4.293 -0.040 RESID 63 (P): CA 64.896 64.896 65.142 -0.246 RESID 63 (P): CB 32.052 32.052 31.834 0.218 RESID 64 (E): N 116.554 116.554 119.086 -2.532 RESID 64 (E): HA 3.873 3.873 4.148 -0.275 RESID 64 (E): CA 58.719 58.719 58.868 -0.149 RESID 64 (E): CB 28.681 28.681 29.264 -0.583 RESID 64 (E): H 8.316 8.316 8.490 -0.174 RESID 65 (H): N 115.487 115.487 120.275 -4.788 RESID 65 (H): HA 4.280 4.280 4.197 0.083 RESID 65 (H): CA 57.652 57.652 58.596 -0.944 RESID 65 (H): CB 29.882 29.882 29.407 0.475 RESID 65 (H): H 7.274 7.274 8.495 -1.221 RESID 66 (F): N 116.127 116.127 117.075 -0.948 RESID 66 (F): HA 4.766 4.766 4.778 -0.012 RESID 66 (F): CA 55.782 55.782 57.550 -1.768 RESID 66 (F): CB 38.908 38.908 37.718 1.190 RESID 66 (F): H 7.239 7.239 7.873 -0.634 RESID 67 (R): N 112.468 112.468 120.064 -7.596 RESID 67 (R): HA 4.085 4.085 4.000 0.085 RESID 67 (R): CA 58.287 58.287 59.077 -0.790 RESID 67 (R): CB 31.760 31.760 30.433 1.327 RESID 67 (R): H 6.628 6.628 7.952 -1.324 RESID 68 (S): N 109.305 109.305 111.609 -2.304 RESID 68 (S): HA 4.980 4.980 4.847 0.133 RESID 68 (S): CA 55.785 55.785 56.972 -1.187 RESID 68 (S): CB 67.691 67.691 66.418 1.273 RESID 68 (S): H 8.145 8.145 7.568 0.577 RESID 69 (I): N 122.602 122.602 122.429 0.173 RESID 69 (I): HA 3.676 3.676 3.830 -0.154 RESID 69 (I): CA 66.754 66.754 65.179 1.575 RESID 69 (I): CB 37.296 37.296 37.600 -0.304 RESID 69 (I): H 9.775 9.775 9.128 0.647 RESID 70 (R): N 118.764 118.764 118.790 -0.026 RESID 70 (R): HA 3.955 3.955 3.945 0.010 RESID 70 (R): CA 60.533 60.533 60.041 0.492 RESID 70 (R): CB 30.418 30.418 29.805 0.613 RESID 70 (R): H 8.910 8.910 8.565 0.345 RESID 71 (S): N 117.670 117.670 115.514 2.156 RESID 71 (S): HA 4.330 4.330 4.210 0.120 RESID 71 (S): CA 62.287 62.287 61.665 0.622 RESID 71 (S): CB 63.278 63.278 62.802 0.476 RESID 71 (S): H 8.518 8.518 7.669 0.849 RESID 72 (I): N 127.447 127.447 123.997 3.450 RESID 72 (I): HA 3.910 3.910 3.282 0.628 RESID 72 (I): CA 66.811 66.811 65.649 1.162 RESID 72 (I): CB 38.398 38.398 37.660 0.738 RESID 72 (I): H 8.762 8.762 7.570 1.192 RESID 73 (D): N 121.636 121.636 119.825 1.811 RESID 73 (D): HA 4.013 4.013 4.465 -0.452 RESID 73 (D): CA 59.148 59.148 57.518 1.630 RESID 73 (D): CB 43.540 43.540 40.081 3.458 RESID 73 (D): H 8.677 8.677 8.282 0.395 RESID 74 (A): N 118.793 118.793 122.366 -3.573 RESID 74 (A): HA 4.044 4.044 4.126 -0.082 RESID 74 (A): CA 55.321 55.321 54.827 0.494 RESID 74 (A): CB 17.945 17.945 18.384 -0.438 RESID 74 (A): H 8.005 8.005 7.971 0.034 RESID 75 (F): N 121.235 121.235 119.958 1.277 RESID 75 (F): HA 4.038 4.038 4.032 0.006 RESID 75 (F): CA 61.015 61.015 61.919 -0.903 RESID 75 (F): CB 38.837 38.837 39.287 -0.450 RESID 75 (F): H 8.353 8.353 8.589 -0.236 RESID 76 (V): N 120.866 120.866 119.002 1.864 RESID 76 (V): HA 2.943 2.943 3.352 -0.409 RESID 76 (V): CA 66.901 66.901 67.109 -0.207 RESID 76 (V): CB 31.247 31.247 31.801 -0.554 RESID 76 (V): H 8.544 8.544 7.821 0.723 RESID 77 (V): N 121.408 121.408 120.079 1.329 RESID 77 (V): HA 3.495 3.495 3.813 -0.318 RESID 77 (V): CA 66.833 66.833 66.279 0.554 RESID 77 (V): CB 31.930 31.930 31.160 0.770 RESID 77 (V): H 8.708 8.708 8.056 0.652 RESID 78 (G): N 106.402 106.402 107.235 -0.833 RESID 78 (G): CA 46.840 46.840 47.153 -0.313 RESID 78 (G): H 7.945 7.945 8.679 -0.734 RESID 79 (A): N 121.146 121.146 122.744 -1.598 RESID 79 (A): HA 4.207 4.207 3.970 0.237 RESID 79 (A): CA 52.929 52.929 54.489 -1.560 RESID 79 (A): CB 19.261 19.261 18.259 1.002 RESID 79 (A): H 7.639 7.639 7.575 0.064 RESID 80 (T): N 107.668 107.668 110.141 -2.473 RESID 80 (T): HA 4.443 4.443 4.279 0.164 RESID 80 (T): CA 61.406 61.406 63.308 -1.902 RESID 80 (T): CB 70.767 70.767 69.645 1.122 RESID 80 (T): H 7.449 7.449 7.688 -0.239 RESID 81 (T): N 119.953 119.953 116.413 3.540 RESID 81 (T): HA 4.665 4.665 4.839 -0.174 RESID 81 (T): CA 60.412 60.412 59.128 1.284 RESID 81 (T): CB 70.113 70.113 69.797 0.316 RESID 81 (T): H 7.685 7.685 8.091 -0.406 RESID 82 (P): HA 4.689 4.689 4.702 -0.013 RESID 82 (P): CA 61.688 61.688 61.851 -0.163 RESID 82 (P): CB 30.969 30.969 30.763 0.206 RESID 83 (P): HA 4.481 4.481 4.471 0.010 RESID 83 (P): CA 62.931 62.931 62.206 0.725 RESID 83 (P): CB 32.193 32.193 32.863 -0.670 RESID 84 (V): N 120.691 120.691 117.930 2.761 RESID 84 (V): HA 4.093 4.093 4.311 -0.218 RESID 84 (V): CA 62.339 62.339 60.886 1.453 RESID 84 (V): CB 32.851 32.851 32.928 -0.077 RESID 84 (V): H 8.257 8.257 7.961 0.296 RESID 85 (E): N 127.655 127.655 123.841 3.814 RESID 85 (E): HA 4.284 4.284 3.877 0.407 RESID 85 (E): CA 56.754 56.754 56.182 0.572 RESID 85 (E): CB 30.559 30.559 29.656 0.903 RESID 85 (E): H 8.202 8.202 8.644 -0.442 RESID 86 (A): N 126.437 126.437 123.191 3.246 RESID 86 (A): HA 4.051 4.051 4.111 -0.060 RESID 86 (A): CA 52.148 52.148 52.768 -0.620 RESID 86 (A): CB 19.460 19.460 19.708 -0.248 RESID 86 (A): H 8.323 8.323 8.313 0.010 RESID 87 (K): N 121.796 121.796 120.688 1.108 RESID 87 (K): HA 4.347 4.347 4.047 0.300 RESID 87 (K): CA 56.297 56.297 57.745 -1.448 RESID 87 (K): CB 33.276 33.276 32.597 0.679 RESID 87 (K): H 8.333 8.333 8.415 -0.082 RESID 88 (L): N 125.576 125.576 120.421 5.155 RESID 88 (L): HA 3.907 3.907 4.416 -0.509 RESID 88 (L): CA 55.772 55.772 54.280 1.492 RESID 88 (L): CB 42.472 42.472 42.402 0.070 RESID 88 (L): H 8.444 8.444 7.512 0.932 N HA C CA CB H RESID 2 (Q): 1.847 0.138 ----- 0.243 0.959 0.818 RESID 3 (H): 5.834 0.252 ----- -0.032 1.792 1.861 RESID 4 (A): -1.735 -0.310 ----- 1.206 0.044 -0.554 RESID 5 (S): -1.788 0.095 ----- 0.388 0.045 0.321 RESID 6 (V): 0.472 0.317 ----- -0.543 1.008 0.300 RESID 7 (I): 1.248 0.439 ----- -0.727 1.111 0.890 RESID 8 (A): -0.096 -0.069 ----- 0.703 0.481 0.551 RESID 9 (Q): -4.560 -0.221 ----- 0.324 -0.852 -0.518 RESID 10 (F): 0.180 -0.256 ----- 0.750 -0.094 -1.369 RESID 11 (V): -3.112 0.846 ----- 1.038 -0.130 0.174 RESID 12 (V): -1.492 0.197 ----- -0.372 -0.332 0.717 RESID 13 (E): -1.850 -0.346 ----- 0.341 0.033 0.053 RESID 14 (E): -4.889 -0.090 ----- -1.857 0.134 0.100 RESID 15 (F): -1.584 0.534 ----- -2.266 1.743 0.393 RESID 16 (L): 1.197 0.144 ----- 0.148 1.409 -0.461 RESID 17 (P): ----- -0.014 ----- 0.668 0.031 ----- RESID 18 (D): -1.909 -0.178 ----- 0.760 -0.017 -0.238 RESID 19 (V): 1.437 -0.023 ----- 0.042 -0.598 0.414 RESID 20 (A): -1.050 0.043 ----- 0.109 -0.771 0.371 RESID 21 (P): ----- -0.053 ----- 0.598 -0.401 ----- RESID 22 (A): -0.838 -0.046 ----- -0.065 0.527 0.062 RESID 23 (D): -2.331 -0.012 ----- -0.039 0.569 -0.140 RESID 24 (V): 0.488 -0.287 ----- 0.806 -1.391 -0.342 RESID 25 (D): 1.404 -0.260 ----- 1.351 0.665 -0.251 RESID 26 (V): 0.650 0.084 ----- 1.379 -0.720 0.007 RESID 27 (D): -2.275 0.537 ----- -1.249 1.978 0.474 RESID 28 (L): 3.146 -0.438 ----- 1.532 -0.416 0.108 RESID 29 (D): 1.065 0.205 ----- -1.117 -0.025 0.098 RESID 30 (L): 5.337 -0.174 ----- -1.032 -0.175 1.400 RESID 31 (V): 3.373 0.630 ----- -2.025 0.465 0.497 RESID 32 (D): 6.273 0.044 ----- 0.451 0.688 0.657 RESID 33 (N): -4.834 0.140 ----- 0.217 -0.011 -0.296 RESID 34 (G): 0.936 ----- ----- 0.889 ----- -0.315 RESID 35 (V): 1.971 0.147 ----- 0.296 -0.169 0.038 RESID 36 (I): -3.940 0.038 ----- -0.880 1.523 -0.386 RESID 37 (D): -0.638 -0.086 ----- -1.499 -1.228 0.035 RESID 38 (A): -2.950 -0.130 ----- 1.035 -0.289 -0.092 RESID 39 (L): -1.467 -0.004 ----- -0.224 0.544 -0.831 RESID 40 (G): 4.114 ----- ----- 0.809 ----- 0.370 RESID 41 (L): -0.224 -0.138 ----- 0.791 -0.369 0.277 RESID 42 (L): -4.068 0.123 ----- -0.476 -0.874 -0.529 RESID 43 (K): 0.729 0.229 ----- -0.351 0.229 -0.713 RESID 44 (V): 0.809 -0.237 ----- ----- -0.084 0.363 RESID 45 (I): -0.729 -0.279 ----- 2.020 1.196 0.278 RESID 46 (A): -2.540 -0.226 ----- 0.276 -0.242 -0.267 RESID 47 (W): 1.112 -0.304 ----- 2.061 -1.382 -0.085 RESID 48 (L): -2.193 0.599 ----- 0.376 0.741 0.941 RESID 49 (E): 1.552 0.100 ----- 0.852 0.689 -0.047 RESID 50 (D): -1.252 -0.187 ----- 1.035 1.683 -0.045 RESID 51 (R): -0.882 -0.318 ----- -2.068 -1.258 1.040 RESID 52 (F): -3.064 0.024 ----- -0.205 1.164 -0.385 RESID 53 (G): -0.036 ----- ----- 1.249 ----- -1.050 RESID 54 (I): 2.422 -0.477 ----- 0.524 0.793 -0.552 RESID 55 (A): 1.305 0.110 ----- -0.268 -0.506 0.124 RESID 56 (A): 0.902 0.258 ----- -1.247 0.504 -0.229 RESID 57 (D): -1.155 0.147 ----- -0.928 0.295 0.192 RESID 58 (D): 0.055 0.174 ----- -0.636 -0.007 0.143 RESID 59 (V): -0.041 -0.059 ----- 0.996 -1.131 0.228 RESID 60 (E): -3.357 -0.125 ----- 0.742 -0.886 -0.023 RESID 61 (L): -0.826 -0.103 ----- 0.558 -0.649 -0.214 RESID 62 (S): -0.540 -0.148 ----- 0.050 -0.906 -0.072 RESID 63 (P): ----- -0.040 ----- -0.246 0.218 ----- RESID 64 (E): -2.532 -0.275 ----- -0.149 -0.583 -0.174 RESID 65 (H): -4.788 0.083 ----- -0.944 0.475 -1.221 RESID 66 (F): -0.948 -0.012 ----- -1.768 1.190 -0.634 RESID 67 (R): -7.596 0.085 ----- -0.790 1.327 -1.324 RESID 68 (S): -2.304 0.133 ----- -1.187 1.273 0.577 RESID 69 (I): 0.173 -0.154 ----- 1.575 -0.304 0.647 RESID 70 (R): -0.026 0.010 ----- 0.492 0.613 0.345 RESID 71 (S): 2.156 0.120 ----- 0.622 0.476 0.849 RESID 72 (I): 3.450 0.628 ----- 1.162 0.738 1.192 RESID 73 (D): 1.811 -0.452 ----- 1.630 3.458 0.395 RESID 74 (A): -3.573 -0.082 ----- 0.494 -0.438 0.034 RESID 75 (F): 1.277 0.006 ----- -0.903 -0.450 -0.236 RESID 76 (V): 1.864 -0.409 ----- -0.207 -0.554 0.723 RESID 77 (V): 1.329 -0.318 ----- 0.554 0.770 0.652 RESID 78 (G): -0.833 ----- ----- -0.313 ----- -0.734 RESID 79 (A): -1.598 0.237 ----- -1.560 1.002 0.064 RESID 80 (T): -2.473 0.164 ----- -1.902 1.122 -0.239 RESID 81 (T): 3.540 -0.174 ----- 1.284 0.316 -0.406 RESID 82 (P): ----- -0.013 ----- -0.163 0.206 ----- RESID 83 (P): ----- 0.010 ----- 0.725 -0.670 ----- RESID 84 (V): 2.761 -0.218 ----- 1.453 -0.077 0.296 RESID 85 (E): 3.814 0.407 ----- 0.572 0.903 -0.442 RESID 86 (A): 3.246 -0.060 ----- -0.620 -0.248 0.010 RESID 87 (K): 1.108 0.300 ----- -1.448 0.679 -0.082 RESID 88 (L): 5.155 -0.509 ----- 1.492 0.070 0.932 DATA CS_STAT_INFO N RMS: 2.632 ppm Count: 83 Average Difference: 0.122 +/- 2.645 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 92 Average Difference: 0.009 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.007 ppm Count: 87 Average Difference: -0.079 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 0.928 ppm Count: 84 Average Difference: -0.252 +/- 0.898 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 83 Average Difference: -0.061 +/- 0.585 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.668 120.668 115.645 5.023 RESID 1 (M): HA 4.484 4.484 4.467 0.017 RESID 1 (M): CA 55.257 55.257 55.264 -0.007 RESID 1 (M): CB 34.517 34.517 33.997 0.520 RESID 1 (M): H 8.313 8.313 7.541 0.772 RESID 2 (Q): N 123.739 123.739 118.749 4.990 RESID 2 (Q): HA 4.030 4.030 4.271 -0.241 RESID 2 (Q): CA 57.874 57.874 54.654 3.220 RESID 2 (Q): CB 29.938 29.938 29.812 0.126 RESID 2 (Q): H 9.455 9.455 8.334 1.121 RESID 3 (H): N 119.115 119.115 120.848 -1.733 RESID 3 (H): HA 5.116 5.116 4.171 0.945 RESID 3 (H): CA 55.494 55.494 57.187 -1.692 RESID 3 (H): CB 31.015 31.015 27.419 3.596 RESID 3 (H): H 9.783 9.783 8.734 1.049 RESID 4 (A): N 122.648 122.648 122.131 0.517 RESID 4 (A): HA 3.903 3.903 4.028 -0.125 RESID 4 (A): CA 56.479 56.479 55.015 1.464 RESID 4 (A): CB 19.194 19.194 18.756 0.438 RESID 4 (A): H 7.551 7.551 8.394 -0.843 RESID 5 (S): N 112.599 112.599 113.756 -1.157 RESID 5 (S): HA 4.298 4.298 4.249 0.049 RESID 5 (S): CA 62.117 62.117 61.378 0.739 RESID 5 (S): CB 62.334 62.334 62.511 -0.177 RESID 5 (S): H 8.736 8.736 8.981 -0.245 RESID 6 (V): N 122.866 122.866 122.991 -0.125 RESID 6 (V): HA 4.105 4.105 3.800 0.305 RESID 6 (V): CA 65.732 65.732 66.528 -0.796 RESID 6 (V): CB 32.737 32.737 31.588 1.149 RESID 6 (V): H 7.660 7.660 7.256 0.404 RESID 7 (I): N 121.715 121.715 120.101 1.614 RESID 7 (I): HA 4.224 4.224 4.158 0.066 RESID 7 (I): CA 65.329 65.329 65.889 -0.560 RESID 7 (I): CB 38.693 38.693 37.560 1.133 RESID 7 (I): H 8.519 8.519 7.842 0.677 RESID 8 (A): N 121.373 121.373 121.271 0.102 RESID 8 (A): HA 3.895 3.895 4.012 -0.117 RESID 8 (A): CA 56.257 56.257 55.333 0.924 RESID 8 (A): CB 18.640 18.640 18.016 0.624 RESID 8 (A): H 8.940 8.940 7.942 0.998 RESID 9 (Q): N 115.076 115.076 119.228 -4.152 RESID 9 (Q): HA 3.870 3.870 3.944 -0.074 RESID 9 (Q): CA 59.192 59.192 58.991 0.201 RESID 9 (Q): CB 28.138 28.138 28.615 -0.477 RESID 9 (Q): H 7.729 7.729 7.886 -0.157 RESID 10 (F): N 120.207 120.207 118.774 1.433 RESID 10 (F): HA 4.085 4.085 3.847 0.238 RESID 10 (F): CA 60.893 60.893 61.748 -0.855 RESID 10 (F): CB 38.932 38.932 38.069 0.863 RESID 10 (F): H 7.301 7.301 7.866 -0.565 RESID 11 (V): N 117.569 117.569 117.495 0.074 RESID 11 (V): HA 3.307 3.307 3.912 -0.605 RESID 11 (V): CA 66.508 66.508 65.853 0.655 RESID 11 (V): CB 31.487 31.487 31.397 0.090 RESID 11 (V): H 8.370 8.370 7.861 0.509 RESID 12 (V): N 117.909 117.909 121.177 -3.268 RESID 12 (V): HA 3.741 3.741 3.640 0.101 RESID 12 (V): CA 65.876 65.876 66.981 -1.105 RESID 12 (V): CB 31.312 31.312 31.408 -0.096 RESID 12 (V): H 8.294 8.294 8.115 0.179 RESID 13 (E): N 117.918 117.918 118.960 -1.042 RESID 13 (E): HA 3.742 3.742 4.002 -0.260 RESID 13 (E): CA 59.307 59.307 58.877 0.430 RESID 13 (E): CB 29.489 29.489 29.294 0.195 RESID 13 (E): H 7.750 7.750 8.215 -0.465 RESID 14 (E): N 113.478 113.478 118.201 -4.723 RESID 14 (E): HA 3.778 3.778 4.135 -0.357 RESID 14 (E): CA 56.800 56.800 58.787 -1.987 RESID 14 (E): CB 29.643 29.643 30.314 -0.672 RESID 14 (E): H 7.603 7.603 8.020 -0.417 RESID 15 (F): N 114.193 114.193 115.983 -1.790 RESID 15 (F): HA 4.939 4.939 4.639 0.300 RESID 15 (F): CA 58.095 58.095 58.893 -0.798 RESID 15 (F): CB 42.095 42.095 42.196 -0.101 RESID 15 (F): H 7.908 7.908 7.616 0.292 RESID 16 (L): N 121.492 121.492 121.519 -0.027 RESID 16 (L): HA 4.967 4.967 4.779 0.188 RESID 16 (L): CA 52.377 52.377 52.114 0.263 RESID 16 (L): CB 44.733 44.733 43.381 1.352 RESID 16 (L): H 8.015 8.015 7.956 0.059 RESID 17 (P): HA 4.383 4.383 4.402 -0.019 RESID 17 (P): CA 64.858 64.858 63.817 1.041 RESID 17 (P): CB 31.829 31.829 31.731 0.098 RESID 18 (D): N 116.508 116.508 117.954 -1.446 RESID 18 (D): HA 4.568 4.568 4.554 0.014 RESID 18 (D): CA 54.688 54.688 53.261 1.427 RESID 18 (D): CB 40.626 40.626 39.969 0.656 RESID 18 (D): H 8.399 8.399 8.599 -0.200 RESID 19 (V): N 122.135 122.135 120.842 1.293 RESID 19 (V): HA 4.118 4.118 4.159 -0.041 RESID 19 (V): CA 61.293 61.293 61.251 0.042 RESID 19 (V): CB 33.582 33.582 34.643 -1.061 RESID 19 (V): H 7.760 7.760 7.178 0.582 RESID 20 (A): N 129.301 129.301 130.130 -0.829 RESID 20 (A): HA 4.599 4.599 4.509 0.090 RESID 20 (A): CA 50.270 50.270 50.252 0.018 RESID 20 (A): CB 17.428 17.428 18.197 -0.769 RESID 20 (A): H 8.761 8.761 8.402 0.359 RESID 21 (P): HA 4.077 4.077 4.158 -0.081 RESID 21 (P): CA 66.203 66.203 65.384 0.819 RESID 21 (P): CB 31.408 31.408 31.781 -0.373 RESID 22 (A): N 116.106 116.106 117.987 -1.881 RESID 22 (A): HA 4.117 4.117 4.131 -0.014 RESID 22 (A): CA 53.996 53.996 54.172 -0.176 RESID 22 (A): CB 18.844 18.844 18.225 0.619 RESID 22 (A): H 8.064 8.064 7.904 0.160 RESID 23 (D): N 115.541 115.541 118.183 -2.642 RESID 23 (D): HA 4.677 4.677 4.623 0.054 RESID 23 (D): CA 54.336 54.336 54.007 0.329 RESID 23 (D): CB 41.353 41.353 40.889 0.464 RESID 23 (D): H 8.003 8.003 8.108 -0.105 RESID 24 (V): N 121.517 121.517 120.426 1.091 RESID 24 (V): HA 3.821 3.821 4.164 -0.343 RESID 24 (V): CA 62.345 62.345 61.460 0.885 RESID 24 (V): CB 31.733 31.733 33.338 -1.605 RESID 24 (V): H 7.069 7.069 7.452 -0.383 RESID 25 (D): N 129.329 129.329 126.741 2.588 RESID 25 (D): HA 4.574 4.574 4.828 -0.254 RESID 25 (D): CA 54.566 54.566 53.488 1.078 RESID 25 (D): CB 42.333 42.333 41.447 0.886 RESID 25 (D): H 8.474 8.474 8.674 -0.200 RESID 26 (V): N 121.920 121.920 120.450 1.470 RESID 26 (V): HA 4.108 4.108 4.032 0.076 RESID 26 (V): CA 64.518 64.518 63.573 0.945 RESID 26 (V): CB 31.198 31.198 32.152 -0.954 RESID 26 (V): H 8.591 8.591 8.564 0.027 RESID 27 (D): N 116.286 116.286 119.421 -3.135 RESID 27 (D): HA 5.145 5.145 4.614 0.531 RESID 27 (D): CA 54.181 54.181 55.532 -1.351 RESID 27 (D): CB 42.575 42.575 40.725 1.850 RESID 27 (D): H 8.609 8.609 8.273 0.336 RESID 28 (L): N 125.116 125.116 121.719 3.397 RESID 28 (L): HA 4.011 4.011 4.396 -0.385 RESID 28 (L): CA 56.087 56.087 54.728 1.359 RESID 28 (L): CB 43.321 43.321 43.358 -0.037 RESID 28 (L): H 7.374 7.374 7.292 0.082 RESID 29 (D): N 125.924 125.924 124.202 1.722 RESID 29 (D): HA 4.834 4.834 4.558 0.276 RESID 29 (D): CA 53.920 53.920 55.066 -1.146 RESID 29 (D): CB 41.379 41.379 41.252 0.127 RESID 29 (D): H 8.699 8.699 8.678 0.021 RESID 30 (L): N 129.975 129.975 126.321 3.654 RESID 30 (L): HA 3.917 3.917 4.146 -0.230 RESID 30 (L): CA 56.388 56.388 57.411 -1.023 RESID 30 (L): CB 42.239 42.239 42.354 -0.115 RESID 30 (L): H 9.718 9.718 8.504 1.214 RESID 31 (V): N 121.212 121.212 118.234 2.978 RESID 31 (V): HA 4.193 4.193 3.631 0.562 RESID 31 (V): CA 64.433 64.433 65.812 -1.379 RESID 31 (V): CB 32.175 32.175 31.095 1.080 RESID 31 (V): H 8.163 8.163 7.578 0.585 RESID 32 (D): N 124.893 124.893 119.133 5.760 RESID 32 (D): HA 4.358 4.358 4.318 0.040 RESID 32 (D): CA 57.225 57.225 56.680 0.545 RESID 32 (D): CB 40.735 40.735 40.096 0.639 RESID 32 (D): H 9.385 9.385 8.713 0.672 RESID 33 (N): N 111.484 111.484 116.251 -4.767 RESID 33 (N): HA 4.720 4.720 4.579 0.141 RESID 33 (N): CA 53.886 53.886 53.675 0.211 RESID 33 (N): CB 39.006 39.006 39.059 -0.054 RESID 33 (N): H 7.396 7.396 7.673 -0.277 RESID 34 (G): N 106.957 106.957 106.186 0.771 RESID 34 (G): CA 46.607 46.607 45.395 1.212 RESID 34 (G): H 7.618 7.618 7.915 -0.297 RESID 35 (V): N 120.424 120.424 118.622 1.802 RESID 35 (V): HA 3.766 3.766 3.442 0.324 RESID 35 (V): CA 65.125 65.125 64.987 0.138 RESID 35 (V): CB 31.879 31.879 31.892 -0.013 RESID 35 (V): H 7.792 7.792 7.805 -0.013 RESID 36 (I): N 116.364 116.364 119.300 -2.936 RESID 36 (I): HA 3.737 3.737 4.041 -0.304 RESID 36 (I): CA 60.685 60.685 61.129 -0.444 RESID 36 (I): CB 38.807 38.807 38.549 0.258 RESID 36 (I): H 7.331 7.331 7.664 -0.333 RESID 37 (D): N 127.306 127.306 125.632 1.674 RESID 37 (D): HA 4.664 4.664 4.643 0.021 RESID 37 (D): CA 51.616 51.616 52.501 -0.885 RESID 37 (D): CB 41.209 41.209 43.823 -2.614 RESID 37 (D): H 7.874 7.874 8.007 -0.133 RESID 38 (A): N 120.352 120.352 122.766 -2.414 RESID 38 (A): HA 3.995 3.995 4.072 -0.077 RESID 38 (A): CA 56.292 56.292 55.384 0.908 RESID 38 (A): CB 18.312 18.312 18.471 -0.159 RESID 38 (A): H 8.244 8.244 8.328 -0.084 RESID 39 (L): N 117.438 117.438 119.260 -1.822 RESID 39 (L): HA 4.250 4.250 4.206 0.044 RESID 39 (L): CA 57.355 57.355 57.519 -0.164 RESID 39 (L): CB 41.236 41.236 40.944 0.292 RESID 39 (L): H 7.688 7.688 8.326 -0.638 RESID 40 (G): N 112.015 112.015 107.370 4.645 RESID 40 (G): CA 48.099 48.099 47.163 0.936 RESID 40 (G): H 8.732 8.732 8.206 0.526 RESID 41 (L): N 122.983 122.983 123.163 -0.180 RESID 41 (L): HA 3.851 3.851 3.770 0.081 RESID 41 (L): CA 58.332 58.332 57.352 0.980 RESID 41 (L): CB 41.639 41.639 41.776 -0.138 RESID 41 (L): H 8.548 8.548 8.366 0.182 RESID 42 (L): N 116.076 116.076 119.941 -3.865 RESID 42 (L): HA 4.028 4.028 3.846 0.181 RESID 42 (L): CA 58.064 58.064 58.453 -0.389 RESID 42 (L): CB 40.940 40.940 41.776 -0.837 RESID 42 (L): H 7.168 7.168 7.614 -0.446 RESID 43 (K): N 119.831 119.831 118.873 0.958 RESID 43 (K): HA 4.284 4.284 4.017 0.267 RESID 43 (K): CA 59.644 59.644 59.997 -0.353 RESID 43 (K): CB 32.527 32.527 32.340 0.187 RESID 43 (K): H 7.640 7.640 8.195 -0.555 RESID 44 (V): N 121.046 121.046 120.419 0.627 RESID 44 (V): HA 3.949 3.949 3.865 0.084 RESID 44 (V): CB 31.643 31.643 31.777 -0.134 RESID 44 (V): H 8.269 8.269 7.775 0.494 RESID 45 (I): N 119.333 119.333 119.273 0.060 RESID 45 (I): HA 3.404 3.404 3.729 -0.325 RESID 45 (I): CA 66.148 66.148 62.461 3.687 RESID 45 (I): CB 38.277 38.277 35.834 2.443 RESID 45 (I): H 8.145 8.145 7.631 0.514 RESID 46 (A): N 121.213 121.213 123.367 -2.154 RESID 46 (A): HA 4.257 4.257 4.128 0.129 RESID 46 (A): CA 55.164 55.164 55.139 0.025 RESID 46 (A): CB 18.368 18.368 18.492 -0.124 RESID 46 (A): H 7.792 7.792 7.811 -0.019 RESID 47 (W): N 121.416 121.416 120.350 1.066 RESID 47 (W): HA 4.234 4.234 4.434 -0.200 RESID 47 (W): CA 61.670 61.670 60.019 1.651 RESID 47 (W): CB 28.239 28.239 29.418 -1.179 RESID 47 (W): H 8.093 8.093 8.024 0.069 RESID 48 (L): N 118.963 118.963 121.140 -2.177 RESID 48 (L): HA 3.586 3.586 2.806 0.780 RESID 48 (L): CA 58.195 58.195 57.709 0.486 RESID 48 (L): CB 42.251 42.251 41.211 1.040 RESID 48 (L): H 8.693 8.693 7.575 1.118 RESID 49 (E): N 119.131 119.131 117.518 1.613 RESID 49 (E): HA 4.050 4.050 4.002 0.048 RESID 49 (E): CA 59.862 59.862 59.147 0.715 RESID 49 (E): CB 29.586 29.586 28.683 0.903 RESID 49 (E): H 7.771 7.771 7.722 0.049 RESID 50 (D): N 119.941 119.941 120.409 -0.468 RESID 50 (D): HA 4.237 4.237 4.444 -0.207 RESID 50 (D): CA 57.355 57.355 56.474 0.881 RESID 50 (D): CB 42.383 42.383 40.761 1.622 RESID 50 (D): H 7.697 7.697 7.579 0.118 RESID 51 (R): N 116.911 116.911 118.034 -1.123 RESID 51 (R): HA 3.736 3.736 4.073 -0.337 RESID 51 (R): CA 56.364 56.364 58.090 -1.726 RESID 51 (R): CB 29.315 29.315 30.142 -0.827 RESID 51 (R): H 8.881 8.881 7.963 0.918 RESID 52 (F): N 112.328 112.328 116.407 -4.079 RESID 52 (F): HA 4.675 4.675 4.644 0.031 RESID 52 (F): CA 57.413 57.413 57.898 -0.485 RESID 52 (F): CB 40.892 40.892 39.240 1.652 RESID 52 (F): H 7.284 7.284 7.606 -0.322 RESID 53 (G): N 109.826 109.826 108.776 1.050 RESID 53 (G): CA 46.801 46.801 45.622 1.179 RESID 53 (G): H 7.427 7.427 7.894 -0.467 RESID 54 (I): N 119.127 119.127 115.276 3.851 RESID 54 (I): HA 3.951 3.951 4.501 -0.550 RESID 54 (I): CA 60.685 60.685 59.621 1.064 RESID 54 (I): CB 39.490 39.490 39.723 -0.233 RESID 54 (I): H 6.876 6.876 7.633 -0.757 RESID 55 (A): N 129.823 129.823 125.909 3.914 RESID 55 (A): HA 4.414 4.414 4.519 -0.105 RESID 55 (A): CA 51.610 51.610 51.040 0.570 RESID 55 (A): CB 19.262 19.262 20.302 -1.040 RESID 55 (A): H 8.499 8.499 8.110 0.389 RESID 56 (A): N 126.300 126.300 122.754 3.546 RESID 56 (A): HA 4.269 4.269 4.216 0.053 RESID 56 (A): CA 53.474 53.474 53.392 0.082 RESID 56 (A): CB 19.244 19.244 18.953 0.291 RESID 56 (A): H 8.641 8.641 8.380 0.261 RESID 57 (D): N 116.395 116.395 116.544 -0.149 RESID 57 (D): HA 4.479 4.479 4.411 0.068 RESID 57 (D): CA 55.226 55.226 54.410 0.816 RESID 57 (D): CB 40.922 40.922 39.616 1.306 RESID 57 (D): H 8.337 8.337 8.082 0.255 RESID 58 (D): N 118.557 118.557 115.106 3.451 RESID 58 (D): HA 4.636 4.636 4.265 0.371 RESID 58 (D): CA 55.144 55.144 55.008 0.136 RESID 58 (D): CB 41.504 41.504 39.720 1.784 RESID 58 (D): H 8.027 8.027 8.537 -0.510 RESID 59 (V): N 118.898 118.898 118.535 0.363 RESID 59 (V): HA 4.176 4.176 4.244 -0.068 RESID 59 (V): CA 62.300 62.300 61.452 0.848 RESID 59 (V): CB 33.078 33.078 34.098 -1.020 RESID 59 (V): H 7.716 7.716 7.447 0.269 RESID 60 (E): N 122.888 122.888 126.676 -3.788 RESID 60 (E): HA 4.284 4.284 4.597 -0.313 RESID 60 (E): CA 56.546 56.546 55.665 0.881 RESID 60 (E): CB 29.782 29.782 30.858 -1.077 RESID 60 (E): H 8.367 8.367 8.443 -0.076 RESID 61 (L): N 124.827 124.827 125.547 -0.720 RESID 61 (L): HA 4.358 4.358 4.626 -0.268 RESID 61 (L): CA 54.816 54.816 54.237 0.579 RESID 61 (L): CB 41.937 41.937 43.241 -1.304 RESID 61 (L): H 8.198 8.198 8.521 -0.323 RESID 62 (S): N 118.715 118.715 118.358 0.357 RESID 62 (S): HA 4.809 4.809 4.873 -0.064 RESID 62 (S): CA 55.732 55.732 55.868 -0.136 RESID 62 (S): CB 64.017 64.017 63.473 0.544 RESID 62 (S): H 8.137 8.137 8.200 -0.063 RESID 63 (P): HA 4.253 4.253 4.154 0.099 RESID 63 (P): CA 64.896 64.896 64.924 -0.028 RESID 63 (P): CB 32.052 32.052 31.738 0.314 RESID 64 (E): N 116.554 116.554 118.727 -2.173 RESID 64 (E): HA 3.873 3.873 4.159 -0.286 RESID 64 (E): CA 58.719 58.719 59.366 -0.647 RESID 64 (E): CB 28.681 28.681 28.983 -0.302 RESID 64 (E): H 8.316 8.316 9.043 -0.727 RESID 65 (H): N 115.487 115.487 119.367 -3.880 RESID 65 (H): HA 4.280 4.280 4.272 0.008 RESID 65 (H): CA 57.652 57.652 58.179 -0.527 RESID 65 (H): CB 29.882 29.882 29.689 0.192 RESID 65 (H): H 7.274 7.274 8.028 -0.754 RESID 66 (F): N 116.127 116.127 115.935 0.192 RESID 66 (F): HA 4.766 4.766 4.381 0.385 RESID 66 (F): CA 55.782 55.782 57.436 -1.654 RESID 66 (F): CB 38.908 38.908 37.835 1.073 RESID 66 (F): H 7.239 7.239 7.737 -0.498 RESID 67 (R): N 112.468 112.468 119.629 -7.161 RESID 67 (R): HA 4.085 4.085 3.965 0.120 RESID 67 (R): CA 58.287 58.287 58.938 -0.651 RESID 67 (R): CB 31.760 31.760 30.475 1.285 RESID 67 (R): H 6.628 6.628 7.820 -1.192 RESID 68 (S): N 109.305 109.305 111.111 -1.806 RESID 68 (S): HA 4.980 4.980 4.736 0.244 RESID 68 (S): CA 55.785 55.785 56.365 -0.580 RESID 68 (S): CB 67.691 67.691 65.282 2.409 RESID 68 (S): H 8.145 8.145 7.429 0.716 RESID 69 (I): N 122.602 122.602 124.958 -2.356 RESID 69 (I): HA 3.676 3.676 3.763 -0.087 RESID 69 (I): CA 66.754 66.754 65.401 1.353 RESID 69 (I): CB 37.296 37.296 37.695 -0.399 RESID 69 (I): H 9.775 9.775 9.035 0.740 RESID 70 (R): N 118.764 118.764 119.120 -0.356 RESID 70 (R): HA 3.955 3.955 4.018 -0.063 RESID 70 (R): CA 60.533 60.533 59.847 0.686 RESID 70 (R): CB 30.418 30.418 29.843 0.575 RESID 70 (R): H 8.910 8.910 7.695 1.215 RESID 71 (S): N 117.670 117.670 115.017 2.653 RESID 71 (S): HA 4.330 4.330 4.279 0.051 RESID 71 (S): CA 62.287 62.287 61.426 0.861 RESID 71 (S): CB 63.278 63.278 62.756 0.522 RESID 71 (S): H 8.518 8.518 7.619 0.899 RESID 72 (I): N 127.447 127.447 123.158 4.289 RESID 72 (I): HA 3.910 3.910 3.725 0.185 RESID 72 (I): CA 66.811 66.811 65.252 1.559 RESID 72 (I): CB 38.398 38.398 37.630 0.768 RESID 72 (I): H 8.762 8.762 7.621 1.141 RESID 73 (D): N 121.636 121.636 120.435 1.201 RESID 73 (D): HA 4.013 4.013 4.352 -0.339 RESID 73 (D): CA 59.148 59.148 57.396 1.752 RESID 73 (D): CB 43.540 43.540 40.624 2.916 RESID 73 (D): H 8.677 8.677 8.422 0.255 RESID 74 (A): N 118.793 118.793 122.196 -3.403 RESID 74 (A): HA 4.044 4.044 3.997 0.047 RESID 74 (A): CA 55.321 55.321 55.299 0.022 RESID 74 (A): CB 17.945 17.945 18.445 -0.499 RESID 74 (A): H 8.005 8.005 7.670 0.335 RESID 75 (F): N 121.235 121.235 119.659 1.576 RESID 75 (F): HA 4.038 4.038 3.995 0.043 RESID 75 (F): CA 61.015 61.015 61.752 -0.737 RESID 75 (F): CB 38.837 38.837 39.245 -0.408 RESID 75 (F): H 8.353 8.353 8.412 -0.059 RESID 76 (V): N 120.866 120.866 118.866 2.000 RESID 76 (V): HA 2.943 2.943 3.332 -0.389 RESID 76 (V): CA 66.901 66.901 66.697 0.204 RESID 76 (V): CB 31.247 31.247 31.213 0.034 RESID 76 (V): H 8.544 8.544 8.450 0.094 RESID 77 (V): N 121.408 121.408 119.541 1.867 RESID 77 (V): HA 3.495 3.495 3.729 -0.234 RESID 77 (V): CA 66.833 66.833 64.723 2.110 RESID 77 (V): CB 31.930 31.930 31.084 0.846 RESID 77 (V): H 8.708 8.708 8.277 0.431 RESID 78 (G): N 106.402 106.402 106.978 -0.576 RESID 78 (G): CA 46.840 46.840 46.857 -0.017 RESID 78 (G): H 7.945 7.945 8.519 -0.574 RESID 79 (A): N 121.146 121.146 122.236 -1.090 RESID 79 (A): HA 4.207 4.207 3.954 0.253 RESID 79 (A): CA 52.929 52.929 54.034 -1.105 RESID 79 (A): CB 19.261 19.261 18.677 0.584 RESID 79 (A): H 7.639 7.639 7.274 0.365 RESID 80 (T): N 107.668 107.668 107.337 0.331 RESID 80 (T): HA 4.443 4.443 4.466 -0.023 RESID 80 (T): CA 61.406 61.406 62.193 -0.787 RESID 80 (T): CB 70.767 70.767 70.331 0.437 RESID 80 (T): H 7.449 7.449 7.718 -0.269 RESID 81 (T): N 119.953 119.953 117.246 2.707 RESID 81 (T): HA 4.665 4.665 4.862 -0.197 RESID 81 (T): CA 60.412 60.412 59.349 1.063 RESID 81 (T): CB 70.113 70.113 69.112 1.001 RESID 81 (T): H 7.685 7.685 8.163 -0.478 RESID 82 (P): HA 4.689 4.689 4.330 0.359 RESID 82 (P): CA 61.688 61.688 62.525 -0.837 RESID 82 (P): CB 30.969 30.969 30.863 0.106 RESID 83 (P): HA 4.481 4.481 4.314 0.167 RESID 83 (P): CA 62.931 62.931 62.324 0.607 RESID 83 (P): CB 32.193 32.193 32.200 -0.007 RESID 84 (V): N 120.691 120.691 121.154 -0.463 RESID 84 (V): HA 4.093 4.093 4.153 -0.060 RESID 84 (V): CA 62.339 62.339 61.569 0.770 RESID 84 (V): CB 32.851 32.851 32.608 0.243 RESID 84 (V): H 8.257 8.257 8.147 0.110 RESID 85 (E): N 127.655 127.655 126.362 1.293 RESID 85 (E): HA 4.284 4.284 3.921 0.363 RESID 85 (E): CA 56.754 56.754 56.188 0.566 RESID 85 (E): CB 30.559 30.559 29.275 1.284 RESID 85 (E): H 8.202 8.202 8.771 -0.569 RESID 86 (A): N 126.437 126.437 122.533 3.904 RESID 86 (A): HA 4.051 4.051 4.155 -0.104 RESID 86 (A): CA 52.148 52.148 52.859 -0.711 RESID 86 (A): CB 19.460 19.460 19.606 -0.146 RESID 86 (A): H 8.323 8.323 8.177 0.146 RESID 87 (K): N 121.796 121.796 121.337 0.459 RESID 87 (K): HA 4.347 4.347 4.267 0.080 RESID 87 (K): CA 56.297 56.297 56.061 0.236 RESID 87 (K): CB 33.276 33.276 33.133 0.143 RESID 87 (K): H 8.333 8.333 8.371 -0.038 RESID 88 (L): N 125.576 125.576 121.272 4.304 RESID 88 (L): HA 3.907 3.907 4.385 -0.478 RESID 88 (L): CA 55.772 55.772 54.757 1.015 RESID 88 (L): CB 42.472 42.472 42.117 0.355 RESID 88 (L): H 8.444 8.444 8.140 0.304 N HA C CA CB H RESID 2 (Q): 4.990 -0.241 ----- 3.220 0.126 1.121 RESID 3 (H): -1.733 0.945 ----- -1.692 3.596 1.049 RESID 4 (A): 0.517 -0.125 ----- 1.464 0.438 -0.843 RESID 5 (S): -1.157 0.049 ----- 0.739 -0.177 -0.245 RESID 6 (V): -0.125 0.305 ----- -0.796 1.149 0.404 RESID 7 (I): 1.614 0.066 ----- -0.560 1.133 0.677 RESID 8 (A): 0.102 -0.117 ----- 0.924 0.624 0.998 RESID 9 (Q): -4.152 -0.074 ----- 0.201 -0.477 -0.157 RESID 10 (F): 1.433 0.238 ----- -0.855 0.863 -0.565 RESID 11 (V): 0.074 -0.605 ----- 0.655 0.090 0.509 RESID 12 (V): -3.268 0.101 ----- -1.105 -0.096 0.179 RESID 13 (E): -1.042 -0.260 ----- 0.430 0.195 -0.465 RESID 14 (E): -4.723 -0.357 ----- -1.987 -0.672 -0.417 RESID 15 (F): -1.790 0.300 ----- -0.798 -0.101 0.292 RESID 16 (L): -0.027 0.188 ----- 0.263 1.352 0.059 RESID 17 (P): ----- -0.019 ----- 1.041 0.098 ----- RESID 18 (D): -1.446 0.014 ----- 1.427 0.656 -0.200 RESID 19 (V): 1.293 -0.041 ----- 0.042 -1.061 0.582 RESID 20 (A): -0.829 0.090 ----- 0.018 -0.769 0.359 RESID 21 (P): ----- -0.081 ----- 0.819 -0.373 ----- RESID 22 (A): -1.881 -0.014 ----- -0.176 0.619 0.160 RESID 23 (D): -2.642 0.054 ----- 0.329 0.464 -0.105 RESID 24 (V): 1.091 -0.343 ----- 0.885 -1.605 -0.383 RESID 25 (D): 2.588 -0.254 ----- 1.078 0.886 -0.200 RESID 26 (V): 1.470 0.076 ----- 0.945 -0.954 0.027 RESID 27 (D): -3.135 0.531 ----- -1.351 1.850 0.336 RESID 28 (L): 3.397 -0.385 ----- 1.359 -0.037 0.082 RESID 29 (D): 1.722 0.276 ----- -1.146 0.127 0.021 RESID 30 (L): 3.654 -0.230 ----- -1.023 -0.115 1.214 RESID 31 (V): 2.978 0.562 ----- -1.379 1.080 0.585 RESID 32 (D): 5.760 0.040 ----- 0.545 0.639 0.672 RESID 33 (N): -4.767 0.141 ----- 0.211 -0.054 -0.277 RESID 34 (G): 0.771 ----- ----- 1.212 ----- -0.297 RESID 35 (V): 1.802 0.324 ----- 0.138 -0.013 -0.013 RESID 36 (I): -2.936 -0.304 ----- -0.444 0.258 -0.333 RESID 37 (D): 1.674 0.021 ----- -0.885 -2.614 -0.133 RESID 38 (A): -2.414 -0.077 ----- 0.908 -0.159 -0.084 RESID 39 (L): -1.822 0.044 ----- -0.164 0.292 -0.638 RESID 40 (G): 4.645 ----- ----- 0.936 ----- 0.526 RESID 41 (L): -0.180 0.081 ----- 0.980 -0.138 0.182 RESID 42 (L): -3.865 0.181 ----- -0.389 -0.837 -0.446 RESID 43 (K): 0.958 0.267 ----- -0.353 0.187 -0.555 RESID 44 (V): 0.627 0.084 ----- ----- -0.134 0.494 RESID 45 (I): 0.060 -0.325 ----- 3.687 2.443 0.514 RESID 46 (A): -2.154 0.129 ----- 0.025 -0.124 -0.019 RESID 47 (W): 1.066 -0.200 ----- 1.651 -1.179 0.069 RESID 48 (L): -2.177 0.780 ----- 0.486 1.040 1.118 RESID 49 (E): 1.613 0.048 ----- 0.715 0.903 0.049 RESID 50 (D): -0.468 -0.207 ----- 0.881 1.622 0.118 RESID 51 (R): -1.123 -0.337 ----- -1.726 -0.827 0.918 RESID 52 (F): -4.079 0.031 ----- -0.485 1.652 -0.322 RESID 53 (G): 1.050 ----- ----- 1.179 ----- -0.467 RESID 54 (I): 3.851 -0.550 ----- 1.064 -0.233 -0.757 RESID 55 (A): 3.914 -0.105 ----- 0.570 -1.040 0.389 RESID 56 (A): 3.546 0.053 ----- 0.082 0.291 0.261 RESID 57 (D): -0.149 0.068 ----- 0.816 1.306 0.255 RESID 58 (D): 3.451 0.371 ----- 0.136 1.784 -0.510 RESID 59 (V): 0.363 -0.068 ----- 0.848 -1.020 0.269 RESID 60 (E): -3.788 -0.313 ----- 0.881 -1.077 -0.076 RESID 61 (L): -0.720 -0.268 ----- 0.579 -1.304 -0.323 RESID 62 (S): 0.357 -0.064 ----- -0.136 0.544 -0.063 RESID 63 (P): ----- 0.099 ----- -0.028 0.314 ----- RESID 64 (E): -2.173 -0.286 ----- -0.647 -0.302 -0.727 RESID 65 (H): -3.880 0.008 ----- -0.527 0.192 -0.754 RESID 66 (F): 0.192 0.385 ----- -1.654 1.073 -0.498 RESID 67 (R): -7.161 0.120 ----- -0.651 1.285 -1.192 RESID 68 (S): -1.806 0.244 ----- -0.580 2.409 0.716 RESID 69 (I): -2.356 -0.087 ----- 1.353 -0.399 0.740 RESID 70 (R): -0.356 -0.063 ----- 0.686 0.575 1.215 RESID 71 (S): 2.653 0.051 ----- 0.861 0.522 0.899 RESID 72 (I): 4.289 0.185 ----- 1.559 0.768 1.141 RESID 73 (D): 1.201 -0.339 ----- 1.752 2.916 0.255 RESID 74 (A): -3.403 0.047 ----- 0.022 -0.499 0.335 RESID 75 (F): 1.576 0.043 ----- -0.737 -0.408 -0.059 RESID 76 (V): 2.000 -0.389 ----- 0.204 0.034 0.094 RESID 77 (V): 1.867 -0.234 ----- 2.110 0.846 0.431 RESID 78 (G): -0.576 ----- ----- -0.017 ----- -0.574 RESID 79 (A): -1.090 0.253 ----- -1.105 0.584 0.365 RESID 80 (T): 0.331 -0.023 ----- -0.787 0.437 -0.269 RESID 81 (T): 2.707 -0.197 ----- 1.063 1.001 -0.478 RESID 82 (P): ----- 0.359 ----- -0.837 0.106 ----- RESID 83 (P): ----- 0.167 ----- 0.607 -0.007 ----- RESID 84 (V): -0.463 -0.060 ----- 0.770 0.243 0.110 RESID 85 (E): 1.293 0.363 ----- 0.566 1.284 -0.569 RESID 86 (A): 3.904 -0.104 ----- -0.711 -0.146 0.146 RESID 87 (K): 0.459 0.080 ----- 0.236 0.143 -0.038 RESID 88 (L): 4.304 -0.478 ----- 1.015 0.355 0.304 DATA CS_STAT_INFO N RMS: 2.641 ppm Count: 83 Average Difference: -0.149 +/- 2.653 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 92 Average Difference: -0.014 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.052 ppm Count: 87 Average Difference: -0.246 +/- 1.028 ppm DATA CS_STAT_INFO CB RMS: 1.027 ppm Count: 84 Average Difference: -0.297 +/- 0.989 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 83 Average Difference: -0.096 +/- 0.536 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.668 120.668 115.908 4.760 RESID 1 (M): HA 4.484 4.484 4.523 -0.039 RESID 1 (M): CA 55.257 55.257 54.785 0.472 RESID 1 (M): CB 34.517 34.517 33.886 0.631 RESID 1 (M): H 8.313 8.313 7.523 0.790 RESID 2 (Q): N 123.739 123.739 118.858 4.881 RESID 2 (Q): HA 4.030 4.030 4.271 -0.240 RESID 2 (Q): CA 57.874 57.874 54.977 2.897 RESID 2 (Q): CB 29.938 29.938 28.057 1.881 RESID 2 (Q): H 9.455 9.455 8.327 1.128 RESID 3 (H): N 119.115 119.115 120.523 -1.408 RESID 3 (H): HA 5.116 5.116 4.122 0.994 RESID 3 (H): CA 55.494 55.494 56.745 -1.251 RESID 3 (H): CB 31.015 31.015 28.213 2.802 RESID 3 (H): H 9.783 9.783 8.863 0.920 RESID 4 (A): N 122.648 122.648 122.054 0.594 RESID 4 (A): HA 3.903 3.903 4.118 -0.215 RESID 4 (A): CA 56.479 56.479 55.405 1.074 RESID 4 (A): CB 19.194 19.194 18.792 0.402 RESID 4 (A): H 7.551 7.551 8.423 -0.872 RESID 5 (S): N 112.599 112.599 113.761 -1.162 RESID 5 (S): HA 4.298 4.298 4.330 -0.032 RESID 5 (S): CA 62.117 62.117 61.138 0.979 RESID 5 (S): CB 62.334 62.334 62.715 -0.381 RESID 5 (S): H 8.736 8.736 8.418 0.318 RESID 6 (V): N 122.866 122.866 122.916 -0.050 RESID 6 (V): HA 4.105 4.105 3.821 0.284 RESID 6 (V): CA 65.732 65.732 66.036 -0.304 RESID 6 (V): CB 32.737 32.737 31.346 1.391 RESID 6 (V): H 7.660 7.660 8.019 -0.359 RESID 7 (I): N 121.715 121.715 120.524 1.191 RESID 7 (I): HA 4.224 4.224 3.943 0.281 RESID 7 (I): CA 65.329 65.329 65.968 -0.639 RESID 7 (I): CB 38.693 38.693 37.502 1.191 RESID 7 (I): H 8.519 8.519 7.997 0.522 RESID 8 (A): N 121.373 121.373 121.225 0.148 RESID 8 (A): HA 3.895 3.895 3.938 -0.043 RESID 8 (A): CA 56.257 56.257 55.293 0.964 RESID 8 (A): CB 18.640 18.640 18.029 0.611 RESID 8 (A): H 8.940 8.940 7.892 1.048 RESID 9 (Q): N 115.076 115.076 119.460 -4.384 RESID 9 (Q): HA 3.870 3.870 4.097 -0.227 RESID 9 (Q): CA 59.192 59.192 58.818 0.374 RESID 9 (Q): CB 28.138 28.138 29.030 -0.892 RESID 9 (Q): H 7.729 7.729 8.126 -0.397 RESID 10 (F): N 120.207 120.207 120.061 0.146 RESID 10 (F): HA 4.085 4.085 4.344 -0.259 RESID 10 (F): CA 60.893 60.893 59.674 1.219 RESID 10 (F): CB 38.932 38.932 38.709 0.223 RESID 10 (F): H 7.301 7.301 8.606 -1.305 RESID 11 (V): N 117.569 117.569 119.921 -2.352 RESID 11 (V): HA 3.307 3.307 2.454 0.853 RESID 11 (V): CA 66.508 66.508 65.822 0.686 RESID 11 (V): CB 31.487 31.487 31.312 0.174 RESID 11 (V): H 8.370 8.370 7.921 0.449 RESID 12 (V): N 117.909 117.909 119.495 -1.586 RESID 12 (V): HA 3.741 3.741 3.536 0.205 RESID 12 (V): CA 65.876 65.876 66.924 -1.048 RESID 12 (V): CB 31.312 31.312 31.486 -0.174 RESID 12 (V): H 8.294 8.294 7.683 0.611 RESID 13 (E): N 117.918 117.918 119.610 -1.692 RESID 13 (E): HA 3.742 3.742 4.004 -0.262 RESID 13 (E): CA 59.307 59.307 59.191 0.116 RESID 13 (E): CB 29.489 29.489 29.390 0.099 RESID 13 (E): H 7.750 7.750 7.657 0.093 RESID 14 (E): N 113.478 113.478 118.418 -4.940 RESID 14 (E): HA 3.778 3.778 4.092 -0.314 RESID 14 (E): CA 56.800 56.800 58.574 -1.774 RESID 14 (E): CB 29.643 29.643 30.034 -0.391 RESID 14 (E): H 7.603 7.603 7.690 -0.087 RESID 15 (F): N 114.193 114.193 118.180 -3.987 RESID 15 (F): HA 4.939 4.939 4.405 0.534 RESID 15 (F): CA 58.095 58.095 60.385 -2.290 RESID 15 (F): CB 42.095 42.095 40.795 1.300 RESID 15 (F): H 7.908 7.908 7.893 0.015 RESID 16 (L): N 121.492 121.492 120.511 0.981 RESID 16 (L): HA 4.967 4.967 4.727 0.240 RESID 16 (L): CA 52.377 52.377 52.046 0.331 RESID 16 (L): CB 44.733 44.733 43.128 1.605 RESID 16 (L): H 8.015 8.015 8.362 -0.347 RESID 17 (P): HA 4.383 4.383 4.387 -0.004 RESID 17 (P): CA 64.858 64.858 64.427 0.431 RESID 17 (P): CB 31.829 31.829 31.735 0.094 RESID 18 (D): N 116.508 116.508 118.459 -1.951 RESID 18 (D): HA 4.568 4.568 4.658 -0.090 RESID 18 (D): CA 54.688 54.688 53.572 1.115 RESID 18 (D): CB 40.626 40.626 40.915 -0.289 RESID 18 (D): H 8.399 8.399 8.560 -0.161 RESID 19 (V): N 122.135 122.135 120.898 1.237 RESID 19 (V): HA 4.118 4.118 4.148 -0.030 RESID 19 (V): CA 61.293 61.293 60.819 0.474 RESID 19 (V): CB 33.582 33.582 34.150 -0.568 RESID 19 (V): H 7.760 7.760 7.290 0.470 RESID 20 (A): N 129.301 129.301 130.379 -1.078 RESID 20 (A): HA 4.599 4.599 4.613 -0.014 RESID 20 (A): CA 50.270 50.270 49.832 0.438 RESID 20 (A): CB 17.428 17.428 18.404 -0.976 RESID 20 (A): H 8.761 8.761 8.446 0.315 RESID 21 (P): HA 4.077 4.077 4.161 -0.084 RESID 21 (P): CA 66.203 66.203 65.555 0.648 RESID 21 (P): CB 31.408 31.408 31.818 -0.410 RESID 22 (A): N 116.106 116.106 118.451 -2.345 RESID 22 (A): HA 4.117 4.117 4.154 -0.037 RESID 22 (A): CA 53.996 53.996 54.066 -0.070 RESID 22 (A): CB 18.844 18.844 18.411 0.433 RESID 22 (A): H 8.064 8.064 8.005 0.059 RESID 23 (D): N 115.541 115.541 115.796 -0.255 RESID 23 (D): HA 4.677 4.677 4.605 0.072 RESID 23 (D): CA 54.336 54.336 53.850 0.486 RESID 23 (D): CB 41.353 41.353 40.691 0.663 RESID 23 (D): H 8.003 8.003 8.084 -0.081 RESID 24 (V): N 121.517 121.517 121.076 0.441 RESID 24 (V): HA 3.821 3.821 4.177 -0.356 RESID 24 (V): CA 62.345 62.345 61.060 1.285 RESID 24 (V): CB 31.733 31.733 32.890 -1.157 RESID 24 (V): H 7.069 7.069 7.546 -0.477 RESID 25 (D): N 129.329 129.329 126.913 2.416 RESID 25 (D): HA 4.574 4.574 4.710 -0.136 RESID 25 (D): CA 54.566 54.566 52.910 1.656 RESID 25 (D): CB 42.333 42.333 42.364 -0.031 RESID 25 (D): H 8.474 8.474 8.659 -0.185 RESID 26 (V): N 121.920 121.920 126.211 -4.291 RESID 26 (V): HA 4.108 4.108 3.918 0.190 RESID 26 (V): CA 64.518 64.518 63.196 1.323 RESID 26 (V): CB 31.198 31.198 31.856 -0.658 RESID 26 (V): H 8.591 8.591 8.737 -0.146 RESID 27 (D): N 116.286 116.286 118.314 -2.028 RESID 27 (D): HA 5.145 5.145 4.721 0.424 RESID 27 (D): CA 54.181 54.181 53.677 0.504 RESID 27 (D): CB 42.575 42.575 41.436 1.139 RESID 27 (D): H 8.609 8.609 7.790 0.819 RESID 28 (L): N 125.116 125.116 122.739 2.377 RESID 28 (L): HA 4.011 4.011 4.513 -0.502 RESID 28 (L): CA 56.087 56.087 54.069 2.018 RESID 28 (L): CB 43.321 43.321 44.222 -0.901 RESID 28 (L): H 7.374 7.374 7.704 -0.330 RESID 29 (D): N 125.924 125.924 124.781 1.143 RESID 29 (D): HA 4.834 4.834 4.632 0.202 RESID 29 (D): CA 53.920 53.920 54.719 -0.799 RESID 29 (D): CB 41.379 41.379 41.288 0.092 RESID 29 (D): H 8.699 8.699 8.559 0.140 RESID 30 (L): N 129.975 129.975 123.606 6.369 RESID 30 (L): HA 3.917 3.917 4.031 -0.114 RESID 30 (L): CA 56.388 56.388 57.459 -1.071 RESID 30 (L): CB 42.239 42.239 41.993 0.246 RESID 30 (L): H 9.718 9.718 9.123 0.595 RESID 31 (V): N 121.212 121.212 115.963 5.249 RESID 31 (V): HA 4.193 4.193 3.564 0.629 RESID 31 (V): CA 64.433 64.433 66.245 -1.812 RESID 31 (V): CB 32.175 32.175 31.162 1.013 RESID 31 (V): H 8.163 8.163 7.206 0.957 RESID 32 (D): N 124.893 124.893 119.102 5.791 RESID 32 (D): HA 4.358 4.358 4.382 -0.024 RESID 32 (D): CA 57.225 57.225 56.424 0.801 RESID 32 (D): CB 40.735 40.735 40.170 0.565 RESID 32 (D): H 9.385 9.385 8.522 0.863 RESID 33 (N): N 111.484 111.484 116.280 -4.796 RESID 33 (N): HA 4.720 4.720 4.598 0.122 RESID 33 (N): CA 53.886 53.886 53.770 0.116 RESID 33 (N): CB 39.006 39.006 39.176 -0.170 RESID 33 (N): H 7.396 7.396 7.471 -0.075 RESID 34 (G): N 106.957 106.957 106.681 0.276 RESID 34 (G): CA 46.607 46.607 45.583 1.024 RESID 34 (G): H 7.618 7.618 8.210 -0.592 RESID 35 (V): N 120.424 120.424 119.005 1.419 RESID 35 (V): HA 3.766 3.766 2.894 0.872 RESID 35 (V): CA 65.125 65.125 65.230 -0.105 RESID 35 (V): CB 31.879 31.879 31.505 0.374 RESID 35 (V): H 7.792 7.792 7.289 0.503 RESID 36 (I): N 116.364 116.364 119.117 -2.753 RESID 36 (I): HA 3.737 3.737 3.863 -0.126 RESID 36 (I): CA 60.685 60.685 61.813 -1.128 RESID 36 (I): CB 38.807 38.807 37.836 0.971 RESID 36 (I): H 7.331 7.331 7.365 -0.034 RESID 37 (D): N 127.306 127.306 126.102 1.204 RESID 37 (D): HA 4.664 4.664 4.672 -0.008 RESID 37 (D): CA 51.616 51.616 52.907 -1.291 RESID 37 (D): CB 41.209 41.209 43.874 -2.665 RESID 37 (D): H 7.874 7.874 8.018 -0.144 RESID 38 (A): N 120.352 120.352 122.963 -2.611 RESID 38 (A): HA 3.995 3.995 4.140 -0.145 RESID 38 (A): CA 56.292 56.292 55.461 0.831 RESID 38 (A): CB 18.312 18.312 18.507 -0.195 RESID 38 (A): H 8.244 8.244 8.388 -0.144 RESID 39 (L): N 117.438 117.438 119.264 -1.826 RESID 39 (L): HA 4.250 4.250 4.260 -0.010 RESID 39 (L): CA 57.355 57.355 57.520 -0.165 RESID 39 (L): CB 41.236 41.236 40.989 0.247 RESID 39 (L): H 7.688 7.688 8.376 -0.688 RESID 40 (G): N 112.015 112.015 107.436 4.579 RESID 40 (G): CA 48.099 48.099 47.203 0.896 RESID 40 (G): H 8.732 8.732 8.286 0.446 RESID 41 (L): N 122.983 122.983 122.907 0.076 RESID 41 (L): HA 3.851 3.851 3.880 -0.029 RESID 41 (L): CA 58.332 58.332 57.539 0.793 RESID 41 (L): CB 41.639 41.639 42.026 -0.387 RESID 41 (L): H 8.548 8.548 8.433 0.115 RESID 42 (L): N 116.076 116.076 119.819 -3.743 RESID 42 (L): HA 4.028 4.028 3.915 0.113 RESID 42 (L): CA 58.064 58.064 57.994 0.070 RESID 42 (L): CB 40.940 40.940 41.482 -0.542 RESID 42 (L): H 7.168 7.168 7.704 -0.536 RESID 43 (K): N 119.831 119.831 119.065 0.766 RESID 43 (K): HA 4.284 4.284 4.066 0.218 RESID 43 (K): CA 59.644 59.644 60.097 -0.453 RESID 43 (K): CB 32.527 32.527 32.407 0.120 RESID 43 (K): H 7.640 7.640 8.207 -0.567 RESID 44 (V): N 121.046 121.046 120.561 0.485 RESID 44 (V): HA 3.949 3.949 3.793 0.156 RESID 44 (V): CB 31.643 31.643 31.717 -0.074 RESID 44 (V): H 8.269 8.269 7.741 0.528 RESID 45 (I): N 119.333 119.333 119.236 0.097 RESID 45 (I): HA 3.404 3.404 3.658 -0.254 RESID 45 (I): CA 66.148 66.148 64.553 1.595 RESID 45 (I): CB 38.277 38.277 37.385 0.892 RESID 45 (I): H 8.145 8.145 7.584 0.561 RESID 46 (A): N 121.213 121.213 123.187 -1.974 RESID 46 (A): HA 4.257 4.257 4.498 -0.241 RESID 46 (A): CA 55.164 55.164 54.813 0.351 RESID 46 (A): CB 18.368 18.368 18.666 -0.298 RESID 46 (A): H 7.792 7.792 8.125 -0.333 RESID 47 (W): N 121.416 121.416 120.209 1.207 RESID 47 (W): HA 4.234 4.234 4.560 -0.326 RESID 47 (W): CA 61.670 61.670 59.712 1.958 RESID 47 (W): CB 28.239 28.239 29.532 -1.293 RESID 47 (W): H 8.093 8.093 8.257 -0.164 RESID 48 (L): N 118.963 118.963 121.386 -2.423 RESID 48 (L): HA 3.586 3.586 3.180 0.406 RESID 48 (L): CA 58.195 58.195 57.964 0.231 RESID 48 (L): CB 42.251 42.251 41.453 0.798 RESID 48 (L): H 8.693 8.693 7.471 1.222 RESID 49 (E): N 119.131 119.131 117.160 1.971 RESID 49 (E): HA 4.050 4.050 4.006 0.044 RESID 49 (E): CA 59.862 59.862 59.106 0.756 RESID 49 (E): CB 29.586 29.586 29.002 0.584 RESID 49 (E): H 7.771 7.771 7.780 -0.009 RESID 50 (D): N 119.941 119.941 121.345 -1.404 RESID 50 (D): HA 4.237 4.237 4.472 -0.235 RESID 50 (D): CA 57.355 57.355 56.408 0.947 RESID 50 (D): CB 42.383 42.383 40.826 1.557 RESID 50 (D): H 7.697 7.697 7.782 -0.085 RESID 51 (R): N 116.911 116.911 117.875 -0.964 RESID 51 (R): HA 3.736 3.736 4.091 -0.355 RESID 51 (R): CA 56.364 56.364 58.467 -2.103 RESID 51 (R): CB 29.315 29.315 30.509 -1.194 RESID 51 (R): H 8.881 8.881 7.894 0.987 RESID 52 (F): N 112.328 112.328 116.549 -4.221 RESID 52 (F): HA 4.675 4.675 4.682 -0.007 RESID 52 (F): CA 57.413 57.413 57.934 -0.521 RESID 52 (F): CB 40.892 40.892 39.361 1.531 RESID 52 (F): H 7.284 7.284 7.717 -0.433 RESID 53 (G): N 109.826 109.826 108.975 0.851 RESID 53 (G): CA 46.801 46.801 45.700 1.101 RESID 53 (G): H 7.427 7.427 8.005 -0.578 RESID 54 (I): N 119.127 119.127 114.756 4.371 RESID 54 (I): HA 3.951 3.951 4.543 -0.592 RESID 54 (I): CA 60.685 60.685 59.264 1.421 RESID 54 (I): CB 39.490 39.490 39.692 -0.202 RESID 54 (I): H 6.876 6.876 7.545 -0.669 RESID 55 (A): N 129.823 129.823 123.513 6.310 RESID 55 (A): HA 4.414 4.414 4.631 -0.217 RESID 55 (A): CA 51.610 51.610 50.579 1.031 RESID 55 (A): CB 19.262 19.262 20.086 -0.824 RESID 55 (A): H 8.499 8.499 8.474 0.025 RESID 56 (A): N 126.300 126.300 126.362 -0.062 RESID 56 (A): HA 4.269 4.269 4.080 0.189 RESID 56 (A): CA 53.474 53.474 54.798 -1.325 RESID 56 (A): CB 19.244 19.244 18.791 0.453 RESID 56 (A): H 8.641 8.641 8.593 0.048 RESID 57 (D): N 116.395 116.395 117.334 -0.939 RESID 57 (D): HA 4.479 4.479 4.358 0.121 RESID 57 (D): CA 55.226 55.226 56.329 -1.103 RESID 57 (D): CB 40.922 40.922 40.600 0.322 RESID 57 (D): H 8.337 8.337 8.418 -0.081 RESID 58 (D): N 118.557 118.557 118.789 -0.232 RESID 58 (D): HA 4.636 4.636 4.446 0.190 RESID 58 (D): CA 55.144 55.144 56.089 -0.945 RESID 58 (D): CB 41.504 41.504 41.308 0.196 RESID 58 (D): H 8.027 8.027 7.931 0.096 RESID 59 (V): N 118.898 118.898 118.742 0.156 RESID 59 (V): HA 4.176 4.176 4.218 -0.042 RESID 59 (V): CA 62.300 62.300 61.032 1.268 RESID 59 (V): CB 33.078 33.078 34.901 -1.823 RESID 59 (V): H 7.716 7.716 7.482 0.234 RESID 60 (E): N 122.888 122.888 125.132 -2.244 RESID 60 (E): HA 4.284 4.284 4.354 -0.070 RESID 60 (E): CA 56.546 56.546 56.503 0.043 RESID 60 (E): CB 29.782 29.782 30.211 -0.429 RESID 60 (E): H 8.367 8.367 8.412 -0.045 RESID 61 (L): N 124.827 124.827 124.908 -0.081 RESID 61 (L): HA 4.358 4.358 4.599 -0.241 RESID 61 (L): CA 54.816 54.816 54.391 0.425 RESID 61 (L): CB 41.937 41.937 43.651 -1.714 RESID 61 (L): H 8.198 8.198 8.463 -0.265 RESID 62 (S): N 118.715 118.715 118.664 0.051 RESID 62 (S): HA 4.809 4.809 5.010 -0.201 RESID 62 (S): CA 55.732 55.732 54.823 0.909 RESID 62 (S): CB 64.017 64.017 64.969 -0.952 RESID 62 (S): H 8.137 8.137 8.270 -0.133 RESID 63 (P): HA 4.253 4.253 4.279 -0.026 RESID 63 (P): CA 64.896 64.896 65.056 -0.160 RESID 63 (P): CB 32.052 32.052 31.858 0.194 RESID 64 (E): N 116.554 116.554 119.133 -2.579 RESID 64 (E): HA 3.873 3.873 4.089 -0.216 RESID 64 (E): CA 58.719 58.719 59.044 -0.325 RESID 64 (E): CB 28.681 28.681 29.121 -0.440 RESID 64 (E): H 8.316 8.316 8.384 -0.068 RESID 65 (H): N 115.487 115.487 119.612 -4.125 RESID 65 (H): HA 4.280 4.280 4.262 0.018 RESID 65 (H): CA 57.652 57.652 58.514 -0.862 RESID 65 (H): CB 29.882 29.882 29.583 0.299 RESID 65 (H): H 7.274 7.274 7.919 -0.645 RESID 66 (F): N 116.127 116.127 116.524 -0.397 RESID 66 (F): HA 4.766 4.766 4.267 0.499 RESID 66 (F): CA 55.782 55.782 57.545 -1.763 RESID 66 (F): CB 38.908 38.908 38.101 0.807 RESID 66 (F): H 7.239 7.239 7.552 -0.313 RESID 67 (R): N 112.468 112.468 119.014 -6.546 RESID 67 (R): HA 4.085 4.085 3.958 0.127 RESID 67 (R): CA 58.287 58.287 58.497 -0.210 RESID 67 (R): CB 31.760 31.760 30.401 1.359 RESID 67 (R): H 6.628 6.628 7.725 -1.097 RESID 68 (S): N 109.305 109.305 112.048 -2.743 RESID 68 (S): HA 4.980 4.980 4.865 0.115 RESID 68 (S): CA 55.785 55.785 55.960 -0.175 RESID 68 (S): CB 67.691 67.691 65.365 2.326 RESID 68 (S): H 8.145 8.145 7.349 0.796 RESID 69 (I): N 122.602 122.602 125.438 -2.836 RESID 69 (I): HA 3.676 3.676 3.725 -0.049 RESID 69 (I): CA 66.754 66.754 65.033 1.721 RESID 69 (I): CB 37.296 37.296 37.575 -0.279 RESID 69 (I): H 9.775 9.775 8.932 0.843 RESID 70 (R): N 118.764 118.764 119.242 -0.478 RESID 70 (R): HA 3.955 3.955 4.215 -0.260 RESID 70 (R): CA 60.533 60.533 59.333 1.200 RESID 70 (R): CB 30.418 30.418 29.375 1.043 RESID 70 (R): H 8.910 8.910 7.747 1.163 RESID 71 (S): N 117.670 117.670 115.208 2.462 RESID 71 (S): HA 4.330 4.330 4.252 0.078 RESID 71 (S): CA 62.287 62.287 61.525 0.762 RESID 71 (S): CB 63.278 63.278 62.584 0.694 RESID 71 (S): H 8.518 8.518 7.570 0.948 RESID 72 (I): N 127.447 127.447 123.556 3.891 RESID 72 (I): HA 3.910 3.910 3.922 -0.012 RESID 72 (I): CA 66.811 66.811 64.462 2.349 RESID 72 (I): CB 38.398 38.398 37.800 0.598 RESID 72 (I): H 8.762 8.762 7.147 1.615 RESID 73 (D): N 121.636 121.636 120.122 1.514 RESID 73 (D): HA 4.013 4.013 4.395 -0.382 RESID 73 (D): CA 59.148 59.148 57.471 1.677 RESID 73 (D): CB 43.540 43.540 39.938 3.602 RESID 73 (D): H 8.677 8.677 8.052 0.625 RESID 74 (A): N 118.793 118.793 122.061 -3.268 RESID 74 (A): HA 4.044 4.044 4.069 -0.025 RESID 74 (A): CA 55.321 55.321 54.826 0.495 RESID 74 (A): CB 17.945 17.945 18.326 -0.381 RESID 74 (A): H 8.005 8.005 7.799 0.206 RESID 75 (F): N 121.235 121.235 119.343 1.892 RESID 75 (F): HA 4.038 4.038 3.920 0.118 RESID 75 (F): CA 61.015 61.015 61.737 -0.722 RESID 75 (F): CB 38.837 38.837 39.223 -0.386 RESID 75 (F): H 8.353 8.353 8.491 -0.138 RESID 76 (V): N 120.866 120.866 118.908 1.958 RESID 76 (V): HA 2.943 2.943 3.361 -0.418 RESID 76 (V): CA 66.901 66.901 66.756 0.145 RESID 76 (V): CB 31.247 31.247 30.971 0.276 RESID 76 (V): H 8.544 8.544 8.483 0.061 RESID 77 (V): N 121.408 121.408 119.273 2.135 RESID 77 (V): HA 3.495 3.495 3.787 -0.292 RESID 77 (V): CA 66.833 66.833 64.983 1.850 RESID 77 (V): CB 31.930 31.930 31.001 0.929 RESID 77 (V): H 8.708 8.708 8.278 0.430 RESID 78 (G): N 106.402 106.402 106.914 -0.512 RESID 78 (G): CA 46.840 46.840 46.451 0.389 RESID 78 (G): H 7.945 7.945 8.478 -0.533 RESID 79 (A): N 121.146 121.146 122.195 -1.049 RESID 79 (A): HA 4.207 4.207 3.863 0.344 RESID 79 (A): CA 52.929 52.929 53.881 -0.952 RESID 79 (A): CB 19.261 19.261 18.388 0.873 RESID 79 (A): H 7.639 7.639 7.597 0.042 RESID 80 (T): N 107.668 107.668 108.889 -1.221 RESID 80 (T): HA 4.443 4.443 4.271 0.172 RESID 80 (T): CA 61.406 61.406 62.885 -1.479 RESID 80 (T): CB 70.767 70.767 69.566 1.201 RESID 80 (T): H 7.449 7.449 7.736 -0.287 RESID 81 (T): N 119.953 119.953 115.922 4.031 RESID 81 (T): HA 4.665 4.665 4.745 -0.080 RESID 81 (T): CA 60.412 60.412 59.023 1.389 RESID 81 (T): CB 70.113 70.113 69.237 0.876 RESID 81 (T): H 7.685 7.685 7.495 0.190 RESID 82 (P): HA 4.689 4.689 4.436 0.253 RESID 82 (P): CA 61.688 61.688 62.628 -0.940 RESID 82 (P): CB 30.969 30.969 30.630 0.339 RESID 83 (P): HA 4.481 4.481 4.274 0.207 RESID 83 (P): CA 62.931 62.931 62.784 0.147 RESID 83 (P): CB 32.193 32.193 31.982 0.211 RESID 84 (V): N 120.691 120.691 118.205 2.486 RESID 84 (V): HA 4.093 4.093 4.277 -0.184 RESID 84 (V): CA 62.339 62.339 61.161 1.178 RESID 84 (V): CB 32.851 32.851 33.054 -0.203 RESID 84 (V): H 8.257 8.257 8.155 0.102 RESID 85 (E): N 127.655 127.655 121.484 6.171 RESID 85 (E): HA 4.284 4.284 3.874 0.410 RESID 85 (E): CA 56.754 56.754 56.398 0.356 RESID 85 (E): CB 30.559 30.559 27.793 2.766 RESID 85 (E): H 8.202 8.202 8.761 -0.559 RESID 86 (A): N 126.437 126.437 121.123 5.314 RESID 86 (A): HA 4.051 4.051 4.203 -0.152 RESID 86 (A): CA 52.148 52.148 52.278 -0.130 RESID 86 (A): CB 19.460 19.460 19.753 -0.293 RESID 86 (A): H 8.323 8.323 8.040 0.283 RESID 87 (K): N 121.796 121.796 120.065 1.731 RESID 87 (K): HA 4.347 4.347 4.083 0.264 RESID 87 (K): CA 56.297 56.297 57.853 -1.556 RESID 87 (K): CB 33.276 33.276 32.580 0.696 RESID 87 (K): H 8.333 8.333 8.478 -0.145 RESID 88 (L): N 125.576 125.576 120.703 4.873 RESID 88 (L): HA 3.907 3.907 4.469 -0.562 RESID 88 (L): CA 55.772 55.772 54.017 1.755 RESID 88 (L): CB 42.472 42.472 41.807 0.665 RESID 88 (L): H 8.444 8.444 7.594 0.850 N HA C CA CB H RESID 2 (Q): 4.881 -0.240 ----- 2.897 1.881 1.128 RESID 3 (H): -1.408 0.994 ----- -1.251 2.802 0.920 RESID 4 (A): 0.594 -0.215 ----- 1.074 0.402 -0.872 RESID 5 (S): -1.162 -0.032 ----- 0.979 -0.381 0.318 RESID 6 (V): -0.050 0.284 ----- -0.304 1.391 -0.359 RESID 7 (I): 1.191 0.281 ----- -0.639 1.191 0.522 RESID 8 (A): 0.148 -0.043 ----- 0.964 0.611 1.048 RESID 9 (Q): -4.384 -0.227 ----- 0.374 -0.892 -0.397 RESID 10 (F): 0.146 -0.259 ----- 1.219 0.223 -1.305 RESID 11 (V): -2.352 0.853 ----- 0.686 0.174 0.449 RESID 12 (V): -1.586 0.205 ----- -1.048 -0.174 0.611 RESID 13 (E): -1.692 -0.262 ----- 0.116 0.099 0.093 RESID 14 (E): -4.940 -0.314 ----- -1.774 -0.391 -0.087 RESID 15 (F): -3.987 0.534 ----- -2.290 1.300 0.015 RESID 16 (L): 0.981 0.240 ----- 0.331 1.605 -0.347 RESID 17 (P): ----- -0.004 ----- 0.431 0.094 ----- RESID 18 (D): -1.951 -0.090 ----- 1.115 -0.289 -0.161 RESID 19 (V): 1.237 -0.030 ----- 0.474 -0.568 0.470 RESID 20 (A): -1.078 -0.014 ----- 0.438 -0.976 0.315 RESID 21 (P): ----- -0.084 ----- 0.648 -0.410 ----- RESID 22 (A): -2.345 -0.037 ----- -0.070 0.433 0.059 RESID 23 (D): -0.255 0.072 ----- 0.486 0.663 -0.081 RESID 24 (V): 0.441 -0.356 ----- 1.285 -1.157 -0.477 RESID 25 (D): 2.416 -0.136 ----- 1.656 -0.031 -0.185 RESID 26 (V): -4.291 0.190 ----- 1.323 -0.658 -0.146 RESID 27 (D): -2.028 0.424 ----- 0.504 1.139 0.819 RESID 28 (L): 2.377 -0.502 ----- 2.018 -0.901 -0.330 RESID 29 (D): 1.143 0.202 ----- -0.799 0.092 0.140 RESID 30 (L): 6.369 -0.114 ----- -1.071 0.246 0.595 RESID 31 (V): 5.249 0.629 ----- -1.812 1.013 0.957 RESID 32 (D): 5.791 -0.024 ----- 0.801 0.565 0.863 RESID 33 (N): -4.796 0.122 ----- 0.116 -0.170 -0.075 RESID 34 (G): 0.276 ----- ----- 1.024 ----- -0.592 RESID 35 (V): 1.419 0.872 ----- -0.105 0.374 0.503 RESID 36 (I): -2.753 -0.126 ----- -1.128 0.971 -0.034 RESID 37 (D): 1.204 -0.008 ----- -1.291 -2.665 -0.144 RESID 38 (A): -2.611 -0.145 ----- 0.831 -0.195 -0.144 RESID 39 (L): -1.826 -0.010 ----- -0.165 0.247 -0.688 RESID 40 (G): 4.579 ----- ----- 0.896 ----- 0.446 RESID 41 (L): 0.076 -0.029 ----- 0.793 -0.387 0.115 RESID 42 (L): -3.743 0.113 ----- 0.070 -0.542 -0.536 RESID 43 (K): 0.766 0.218 ----- -0.453 0.120 -0.567 RESID 44 (V): 0.485 0.156 ----- ----- -0.074 0.528 RESID 45 (I): 0.097 -0.254 ----- 1.595 0.892 0.561 RESID 46 (A): -1.974 -0.241 ----- 0.351 -0.298 -0.333 RESID 47 (W): 1.207 -0.326 ----- 1.958 -1.293 -0.164 RESID 48 (L): -2.423 0.406 ----- 0.231 0.798 1.222 RESID 49 (E): 1.971 0.044 ----- 0.756 0.584 -0.009 RESID 50 (D): -1.404 -0.235 ----- 0.947 1.557 -0.085 RESID 51 (R): -0.964 -0.355 ----- -2.103 -1.194 0.987 RESID 52 (F): -4.221 -0.007 ----- -0.521 1.531 -0.433 RESID 53 (G): 0.851 ----- ----- 1.101 ----- -0.578 RESID 54 (I): 4.371 -0.592 ----- 1.421 -0.202 -0.669 RESID 55 (A): 6.310 -0.217 ----- 1.031 -0.824 0.025 RESID 56 (A): -0.062 0.189 ----- -1.325 0.453 0.048 RESID 57 (D): -0.939 0.121 ----- -1.103 0.322 -0.081 RESID 58 (D): -0.232 0.190 ----- -0.945 0.196 0.096 RESID 59 (V): 0.156 -0.042 ----- 1.268 -1.823 0.234 RESID 60 (E): -2.244 -0.070 ----- 0.043 -0.429 -0.045 RESID 61 (L): -0.081 -0.241 ----- 0.425 -1.714 -0.265 RESID 62 (S): 0.051 -0.201 ----- 0.909 -0.952 -0.133 RESID 63 (P): ----- -0.026 ----- -0.160 0.194 ----- RESID 64 (E): -2.579 -0.216 ----- -0.325 -0.440 -0.068 RESID 65 (H): -4.125 0.018 ----- -0.862 0.299 -0.645 RESID 66 (F): -0.397 0.499 ----- -1.763 0.807 -0.313 RESID 67 (R): -6.546 0.127 ----- -0.210 1.359 -1.097 RESID 68 (S): -2.743 0.115 ----- -0.175 2.326 0.796 RESID 69 (I): -2.836 -0.049 ----- 1.721 -0.279 0.843 RESID 70 (R): -0.478 -0.260 ----- 1.200 1.043 1.163 RESID 71 (S): 2.462 0.078 ----- 0.762 0.694 0.948 RESID 72 (I): 3.891 -0.012 ----- 2.349 0.598 1.615 RESID 73 (D): 1.514 -0.382 ----- 1.677 3.602 0.625 RESID 74 (A): -3.268 -0.025 ----- 0.495 -0.381 0.206 RESID 75 (F): 1.892 0.118 ----- -0.722 -0.386 -0.138 RESID 76 (V): 1.958 -0.418 ----- 0.145 0.276 0.061 RESID 77 (V): 2.135 -0.292 ----- 1.850 0.929 0.430 RESID 78 (G): -0.512 ----- ----- 0.389 ----- -0.533 RESID 79 (A): -1.049 0.344 ----- -0.952 0.873 0.042 RESID 80 (T): -1.221 0.172 ----- -1.479 1.201 -0.287 RESID 81 (T): 4.031 -0.080 ----- 1.389 0.876 0.190 RESID 82 (P): ----- 0.253 ----- -0.940 0.339 ----- RESID 83 (P): ----- 0.207 ----- 0.147 0.211 ----- RESID 84 (V): 2.486 -0.184 ----- 1.178 -0.203 0.102 RESID 85 (E): 6.171 0.410 ----- 0.356 2.766 -0.559 RESID 86 (A): 5.314 -0.152 ----- -0.130 -0.293 0.283 RESID 87 (K): 1.731 0.264 ----- -1.556 0.696 -0.145 RESID 88 (L): 4.873 -0.562 ----- 1.755 0.665 0.850 DATA CS_STAT_INFO N RMS: 2.906 ppm Count: 83 Average Difference: -0.126 +/- 2.921 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 92 Average Difference: -0.016 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.118 ppm Count: 87 Average Difference: -0.253 +/- 1.095 ppm DATA CS_STAT_INFO CB RMS: 1.045 ppm Count: 84 Average Difference: -0.271 +/- 1.016 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 83 Average Difference: -0.108 +/- 0.569 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.668 120.668 116.934 3.734 RESID 1 (M): HA 4.484 4.484 4.618 -0.134 RESID 1 (M): CA 55.257 55.257 54.503 0.754 RESID 1 (M): CB 34.517 34.517 33.070 1.447 RESID 1 (M): H 8.313 8.313 7.567 0.746 RESID 2 (Q): N 123.739 123.739 119.511 4.228 RESID 2 (Q): HA 4.030 4.030 4.265 -0.235 RESID 2 (Q): CA 57.874 57.874 54.758 3.116 RESID 2 (Q): CB 29.938 29.938 29.640 0.298 RESID 2 (Q): H 9.455 9.455 8.697 0.758 RESID 3 (H): N 119.115 119.115 120.803 -1.688 RESID 3 (H): HA 5.116 5.116 4.178 0.938 RESID 3 (H): CA 55.494 55.494 57.305 -1.811 RESID 3 (H): CB 31.015 31.015 27.269 3.746 RESID 3 (H): H 9.783 9.783 8.760 1.023 RESID 4 (A): N 122.648 122.648 120.291 2.357 RESID 4 (A): HA 3.903 3.903 4.054 -0.151 RESID 4 (A): CA 56.479 56.479 55.316 1.163 RESID 4 (A): CB 19.194 19.194 18.783 0.411 RESID 4 (A): H 7.551 7.551 8.390 -0.839 RESID 5 (S): N 112.599 112.599 112.611 -0.012 RESID 5 (S): HA 4.298 4.298 4.210 0.088 RESID 5 (S): CA 62.117 62.117 61.350 0.767 RESID 5 (S): CB 62.334 62.334 62.499 -0.165 RESID 5 (S): H 8.736 8.736 8.224 0.512 RESID 6 (V): N 122.866 122.866 122.714 0.152 RESID 6 (V): HA 4.105 4.105 3.795 0.310 RESID 6 (V): CA 65.732 65.732 65.447 0.285 RESID 6 (V): CB 32.737 32.737 31.462 1.275 RESID 6 (V): H 7.660 7.660 7.608 0.052 RESID 7 (I): N 121.715 121.715 120.003 1.712 RESID 7 (I): HA 4.224 4.224 4.152 0.072 RESID 7 (I): CA 65.329 65.329 66.011 -0.682 RESID 7 (I): CB 38.693 38.693 37.459 1.234 RESID 7 (I): H 8.519 8.519 7.586 0.933 RESID 8 (A): N 121.373 121.373 121.746 -0.373 RESID 8 (A): HA 3.895 3.895 4.019 -0.124 RESID 8 (A): CA 56.257 56.257 55.417 0.840 RESID 8 (A): CB 18.640 18.640 18.056 0.584 RESID 8 (A): H 8.940 8.940 7.854 1.086 RESID 9 (Q): N 115.076 115.076 118.565 -3.489 RESID 9 (Q): HA 3.870 3.870 3.904 -0.034 RESID 9 (Q): CA 59.192 59.192 58.945 0.247 RESID 9 (Q): CB 28.138 28.138 28.623 -0.485 RESID 9 (Q): H 7.729 7.729 7.839 -0.110 RESID 10 (F): N 120.207 120.207 119.336 0.871 RESID 10 (F): HA 4.085 4.085 3.834 0.251 RESID 10 (F): CA 60.893 60.893 61.720 -0.827 RESID 10 (F): CB 38.932 38.932 37.916 1.016 RESID 10 (F): H 7.301 7.301 7.839 -0.538 RESID 11 (V): N 117.569 117.569 117.493 0.076 RESID 11 (V): HA 3.307 3.307 3.948 -0.641 RESID 11 (V): CA 66.508 66.508 65.970 0.538 RESID 11 (V): CB 31.487 31.487 31.522 -0.035 RESID 11 (V): H 8.370 8.370 7.874 0.496 RESID 12 (V): N 117.909 117.909 121.376 -3.467 RESID 12 (V): HA 3.741 3.741 3.581 0.160 RESID 12 (V): CA 65.876 65.876 66.777 -0.901 RESID 12 (V): CB 31.312 31.312 31.631 -0.319 RESID 12 (V): H 8.294 8.294 8.194 0.100 RESID 13 (E): N 117.918 117.918 118.413 -0.495 RESID 13 (E): HA 3.742 3.742 3.951 -0.209 RESID 13 (E): CA 59.307 59.307 58.508 0.799 RESID 13 (E): CB 29.489 29.489 29.177 0.312 RESID 13 (E): H 7.750 7.750 8.261 -0.511 RESID 14 (E): N 113.478 113.478 118.180 -4.702 RESID 14 (E): HA 3.778 3.778 3.850 -0.072 RESID 14 (E): CA 56.800 56.800 58.582 -1.782 RESID 14 (E): CB 29.643 29.643 29.836 -0.193 RESID 14 (E): H 7.603 7.603 7.882 -0.279 RESID 15 (F): N 114.193 114.193 113.388 0.805 RESID 15 (F): HA 4.939 4.939 4.641 0.298 RESID 15 (F): CA 58.095 58.095 58.655 -0.560 RESID 15 (F): CB 42.095 42.095 42.005 0.090 RESID 15 (F): H 7.908 7.908 7.520 0.388 RESID 16 (L): N 121.492 121.492 121.380 0.112 RESID 16 (L): HA 4.967 4.967 4.871 0.096 RESID 16 (L): CA 52.377 52.377 52.486 -0.109 RESID 16 (L): CB 44.733 44.733 43.580 1.153 RESID 16 (L): H 8.015 8.015 8.264 -0.249 RESID 17 (P): HA 4.383 4.383 4.449 -0.066 RESID 17 (P): CA 64.858 64.858 63.950 0.908 RESID 17 (P): CB 31.829 31.829 31.896 -0.067 RESID 18 (D): N 116.508 116.508 118.391 -1.883 RESID 18 (D): HA 4.568 4.568 4.730 -0.162 RESID 18 (D): CA 54.688 54.688 53.927 0.761 RESID 18 (D): CB 40.626 40.626 40.681 -0.055 RESID 18 (D): H 8.399 8.399 8.613 -0.214 RESID 19 (V): N 122.135 122.135 120.621 1.514 RESID 19 (V): HA 4.118 4.118 4.166 -0.048 RESID 19 (V): CA 61.293 61.293 60.464 0.829 RESID 19 (V): CB 33.582 33.582 33.424 0.158 RESID 19 (V): H 7.760 7.760 7.226 0.534 RESID 20 (A): N 129.301 129.301 130.669 -1.368 RESID 20 (A): HA 4.599 4.599 4.536 0.063 RESID 20 (A): CA 50.270 50.270 50.250 0.020 RESID 20 (A): CB 17.428 17.428 18.382 -0.954 RESID 20 (A): H 8.761 8.761 8.506 0.255 RESID 21 (P): HA 4.077 4.077 4.174 -0.097 RESID 21 (P): CA 66.203 66.203 65.477 0.726 RESID 21 (P): CB 31.408 31.408 31.802 -0.394 RESID 22 (A): N 116.106 116.106 118.293 -2.187 RESID 22 (A): HA 4.117 4.117 4.154 -0.037 RESID 22 (A): CA 53.996 53.996 53.987 0.009 RESID 22 (A): CB 18.844 18.844 18.350 0.494 RESID 22 (A): H 8.064 8.064 7.988 0.076 RESID 23 (D): N 115.541 115.541 115.758 -0.217 RESID 23 (D): HA 4.677 4.677 4.594 0.083 RESID 23 (D): CA 54.336 54.336 53.778 0.558 RESID 23 (D): CB 41.353 41.353 40.605 0.748 RESID 23 (D): H 8.003 8.003 8.101 -0.098 RESID 24 (V): N 121.517 121.517 121.298 0.219 RESID 24 (V): HA 3.821 3.821 4.187 -0.366 RESID 24 (V): CA 62.345 62.345 61.030 1.315 RESID 24 (V): CB 31.733 31.733 32.537 -0.804 RESID 24 (V): H 7.069 7.069 7.554 -0.485 RESID 25 (D): N 129.329 129.329 126.558 2.771 RESID 25 (D): HA 4.574 4.574 4.762 -0.188 RESID 25 (D): CA 54.566 54.566 52.773 1.793 RESID 25 (D): CB 42.333 42.333 42.282 0.051 RESID 25 (D): H 8.474 8.474 8.684 -0.210 RESID 26 (V): N 121.920 121.920 122.277 -0.357 RESID 26 (V): HA 4.108 4.108 4.127 -0.019 RESID 26 (V): CA 64.518 64.518 62.853 1.665 RESID 26 (V): CB 31.198 31.198 31.059 0.139 RESID 26 (V): H 8.591 8.591 8.741 -0.150 RESID 27 (D): N 116.286 116.286 119.182 -2.896 RESID 27 (D): HA 5.145 5.145 4.662 0.483 RESID 27 (D): CA 54.181 54.181 55.166 -0.985 RESID 27 (D): CB 42.575 42.575 41.641 0.934 RESID 27 (D): H 8.609 8.609 8.220 0.389 RESID 28 (L): N 125.116 125.116 122.180 2.936 RESID 28 (L): HA 4.011 4.011 4.540 -0.529 RESID 28 (L): CA 56.087 56.087 54.380 1.707 RESID 28 (L): CB 43.321 43.321 43.899 -0.578 RESID 28 (L): H 7.374 7.374 7.348 0.026 RESID 29 (D): N 125.924 125.924 124.681 1.243 RESID 29 (D): HA 4.834 4.834 4.630 0.204 RESID 29 (D): CA 53.920 53.920 54.942 -1.022 RESID 29 (D): CB 41.379 41.379 41.244 0.135 RESID 29 (D): H 8.699 8.699 8.549 0.150 RESID 30 (L): N 129.975 129.975 124.892 5.083 RESID 30 (L): HA 3.917 3.917 4.129 -0.212 RESID 30 (L): CA 56.388 56.388 57.453 -1.065 RESID 30 (L): CB 42.239 42.239 42.432 -0.193 RESID 30 (L): H 9.718 9.718 8.252 1.466 RESID 31 (V): N 121.212 121.212 117.458 3.754 RESID 31 (V): HA 4.193 4.193 3.668 0.525 RESID 31 (V): CA 64.433 64.433 65.780 -1.347 RESID 31 (V): CB 32.175 32.175 31.142 1.033 RESID 31 (V): H 8.163 8.163 7.602 0.561 RESID 32 (D): N 124.893 124.893 118.627 6.266 RESID 32 (D): HA 4.358 4.358 4.333 0.025 RESID 32 (D): CA 57.225 57.225 56.686 0.539 RESID 32 (D): CB 40.735 40.735 40.717 0.018 RESID 32 (D): H 9.385 9.385 8.703 0.682 RESID 33 (N): N 111.484 111.484 116.664 -5.180 RESID 33 (N): HA 4.720 4.720 4.574 0.146 RESID 33 (N): CA 53.886 53.886 53.628 0.258 RESID 33 (N): CB 39.006 39.006 39.038 -0.032 RESID 33 (N): H 7.396 7.396 7.676 -0.280 RESID 34 (G): N 106.957 106.957 106.095 0.862 RESID 34 (G): CA 46.607 46.607 45.698 0.909 RESID 34 (G): H 7.618 7.618 7.947 -0.329 RESID 35 (V): N 120.424 120.424 118.517 1.907 RESID 35 (V): HA 3.766 3.766 3.443 0.323 RESID 35 (V): CA 65.125 65.125 64.648 0.477 RESID 35 (V): CB 31.879 31.879 32.142 -0.263 RESID 35 (V): H 7.792 7.792 7.750 0.042 RESID 36 (I): N 116.364 116.364 120.427 -4.063 RESID 36 (I): HA 3.737 3.737 3.922 -0.185 RESID 36 (I): CA 60.685 60.685 61.666 -0.981 RESID 36 (I): CB 38.807 38.807 37.428 1.379 RESID 36 (I): H 7.331 7.331 7.774 -0.443 RESID 37 (D): N 127.306 127.306 128.059 -0.753 RESID 37 (D): HA 4.664 4.664 4.718 -0.054 RESID 37 (D): CA 51.616 51.616 52.894 -1.278 RESID 37 (D): CB 41.209 41.209 42.521 -1.312 RESID 37 (D): H 7.874 7.874 7.884 -0.010 RESID 38 (A): N 120.352 120.352 122.951 -2.599 RESID 38 (A): HA 3.995 3.995 4.109 -0.114 RESID 38 (A): CA 56.292 56.292 55.322 0.970 RESID 38 (A): CB 18.312 18.312 18.612 -0.300 RESID 38 (A): H 8.244 8.244 8.334 -0.090 RESID 39 (L): N 117.438 117.438 118.392 -0.954 RESID 39 (L): HA 4.250 4.250 4.206 0.044 RESID 39 (L): CA 57.355 57.355 57.062 0.293 RESID 39 (L): CB 41.236 41.236 41.195 0.041 RESID 39 (L): H 7.688 7.688 8.441 -0.753 RESID 40 (G): N 112.015 112.015 107.995 4.020 RESID 40 (G): CA 48.099 48.099 47.314 0.785 RESID 40 (G): H 8.732 8.732 8.369 0.363 RESID 41 (L): N 122.983 122.983 123.371 -0.388 RESID 41 (L): HA 3.851 3.851 4.007 -0.156 RESID 41 (L): CA 58.332 58.332 57.597 0.735 RESID 41 (L): CB 41.639 41.639 41.930 -0.291 RESID 41 (L): H 8.548 8.548 8.211 0.337 RESID 42 (L): N 116.076 116.076 119.997 -3.921 RESID 42 (L): HA 4.028 4.028 3.903 0.125 RESID 42 (L): CA 58.064 58.064 58.527 -0.463 RESID 42 (L): CB 40.940 40.940 41.826 -0.886 RESID 42 (L): H 7.168 7.168 7.647 -0.479 RESID 43 (K): N 119.831 119.831 119.114 0.717 RESID 43 (K): HA 4.284 4.284 4.041 0.243 RESID 43 (K): CA 59.644 59.644 59.898 -0.254 RESID 43 (K): CB 32.527 32.527 32.290 0.237 RESID 43 (K): H 7.640 7.640 8.340 -0.700 RESID 44 (V): N 121.046 121.046 120.177 0.869 RESID 44 (V): HA 3.949 3.949 4.045 -0.096 RESID 44 (V): CB 31.643 31.643 31.647 -0.004 RESID 44 (V): H 8.269 8.269 7.898 0.371 RESID 45 (I): N 119.333 119.333 119.896 -0.563 RESID 45 (I): HA 3.404 3.404 3.673 -0.269 RESID 45 (I): CA 66.148 66.148 64.234 1.914 RESID 45 (I): CB 38.277 38.277 37.204 1.073 RESID 45 (I): H 8.145 8.145 7.859 0.286 RESID 46 (A): N 121.213 121.213 123.614 -2.401 RESID 46 (A): HA 4.257 4.257 4.447 -0.190 RESID 46 (A): CA 55.164 55.164 54.835 0.329 RESID 46 (A): CB 18.368 18.368 18.565 -0.197 RESID 46 (A): H 7.792 7.792 8.025 -0.233 RESID 47 (W): N 121.416 121.416 120.063 1.353 RESID 47 (W): HA 4.234 4.234 4.438 -0.204 RESID 47 (W): CA 61.670 61.670 59.507 2.163 RESID 47 (W): CB 28.239 28.239 29.335 -1.096 RESID 47 (W): H 8.093 8.093 7.962 0.131 RESID 48 (L): N 118.963 118.963 121.210 -2.247 RESID 48 (L): HA 3.586 3.586 2.797 0.789 RESID 48 (L): CA 58.195 58.195 57.684 0.511 RESID 48 (L): CB 42.251 42.251 41.209 1.042 RESID 48 (L): H 8.693 8.693 7.314 1.379 RESID 49 (E): N 119.131 119.131 117.013 2.118 RESID 49 (E): HA 4.050 4.050 3.975 0.075 RESID 49 (E): CA 59.862 59.862 59.058 0.804 RESID 49 (E): CB 29.586 29.586 28.927 0.659 RESID 49 (E): H 7.771 7.771 7.641 0.130 RESID 50 (D): N 119.941 119.941 120.910 -0.969 RESID 50 (D): HA 4.237 4.237 4.419 -0.182 RESID 50 (D): CA 57.355 57.355 56.531 0.824 RESID 50 (D): CB 42.383 42.383 40.720 1.663 RESID 50 (D): H 7.697 7.697 7.613 0.084 RESID 51 (R): N 116.911 116.911 117.816 -0.905 RESID 51 (R): HA 3.736 3.736 4.032 -0.296 RESID 51 (R): CA 56.364 56.364 58.285 -1.921 RESID 51 (R): CB 29.315 29.315 30.252 -0.937 RESID 51 (R): H 8.881 8.881 7.743 1.138 RESID 52 (F): N 112.328 112.328 116.722 -4.394 RESID 52 (F): HA 4.675 4.675 4.619 0.056 RESID 52 (F): CA 57.413 57.413 58.095 -0.682 RESID 52 (F): CB 40.892 40.892 39.460 1.432 RESID 52 (F): H 7.284 7.284 7.461 -0.177 RESID 53 (G): N 109.826 109.826 108.795 1.031 RESID 53 (G): CA 46.801 46.801 45.567 1.234 RESID 53 (G): H 7.427 7.427 7.945 -0.518 RESID 54 (I): N 119.127 119.127 115.273 3.854 RESID 54 (I): HA 3.951 3.951 4.528 -0.577 RESID 54 (I): CA 60.685 60.685 59.538 1.147 RESID 54 (I): CB 39.490 39.490 39.829 -0.339 RESID 54 (I): H 6.876 6.876 7.628 -0.751 RESID 55 (A): N 129.823 129.823 123.872 5.951 RESID 55 (A): HA 4.414 4.414 4.540 -0.126 RESID 55 (A): CA 51.610 51.610 50.665 0.945 RESID 55 (A): CB 19.262 19.262 20.078 -0.816 RESID 55 (A): H 8.499 8.499 8.098 0.401 RESID 56 (A): N 126.300 126.300 126.713 -0.413 RESID 56 (A): HA 4.269 4.269 4.058 0.211 RESID 56 (A): CA 53.474 53.474 54.572 -1.098 RESID 56 (A): CB 19.244 19.244 18.599 0.645 RESID 56 (A): H 8.641 8.641 8.805 -0.164 RESID 57 (D): N 116.395 116.395 117.663 -1.268 RESID 57 (D): HA 4.479 4.479 4.373 0.106 RESID 57 (D): CA 55.226 55.226 56.472 -1.246 RESID 57 (D): CB 40.922 40.922 40.017 0.905 RESID 57 (D): H 8.337 8.337 8.571 -0.234 RESID 58 (D): N 118.557 118.557 118.842 -0.285 RESID 58 (D): HA 4.636 4.636 4.459 0.177 RESID 58 (D): CA 55.144 55.144 55.713 -0.569 RESID 58 (D): CB 41.504 41.504 41.630 -0.126 RESID 58 (D): H 8.027 8.027 7.954 0.073 RESID 59 (V): N 118.898 118.898 118.093 0.805 RESID 59 (V): HA 4.176 4.176 4.294 -0.118 RESID 59 (V): CA 62.300 62.300 60.823 1.477 RESID 59 (V): CB 33.078 33.078 33.841 -0.763 RESID 59 (V): H 7.716 7.716 7.541 0.175 RESID 60 (E): N 122.888 122.888 126.681 -3.793 RESID 60 (E): HA 4.284 4.284 4.455 -0.171 RESID 60 (E): CA 56.546 56.546 55.739 0.807 RESID 60 (E): CB 29.782 29.782 30.674 -0.892 RESID 60 (E): H 8.367 8.367 8.409 -0.043 RESID 61 (L): N 124.827 124.827 125.270 -0.443 RESID 61 (L): HA 4.358 4.358 4.460 -0.102 RESID 61 (L): CA 54.816 54.816 54.207 0.609 RESID 61 (L): CB 41.937 41.937 42.861 -0.924 RESID 61 (L): H 8.198 8.198 8.451 -0.253 RESID 62 (S): N 118.715 118.715 119.091 -0.376 RESID 62 (S): HA 4.809 4.809 4.968 -0.159 RESID 62 (S): CA 55.732 55.732 55.700 0.032 RESID 62 (S): CB 64.017 64.017 65.005 -0.988 RESID 62 (S): H 8.137 8.137 8.242 -0.105 RESID 63 (P): HA 4.253 4.253 4.293 -0.041 RESID 63 (P): CA 64.896 64.896 65.176 -0.280 RESID 63 (P): CB 32.052 32.052 31.859 0.193 RESID 64 (E): N 116.554 116.554 118.646 -2.092 RESID 64 (E): HA 3.873 3.873 4.152 -0.279 RESID 64 (E): CA 58.719 58.719 58.818 -0.099 RESID 64 (E): CB 28.681 28.681 29.210 -0.529 RESID 64 (E): H 8.316 8.316 8.433 -0.117 RESID 65 (H): N 115.487 115.487 120.004 -4.517 RESID 65 (H): HA 4.280 4.280 4.237 0.043 RESID 65 (H): CA 57.652 57.652 58.149 -0.497 RESID 65 (H): CB 29.882 29.882 29.673 0.209 RESID 65 (H): H 7.274 7.274 8.386 -1.112 RESID 66 (F): N 116.127 116.127 116.396 -0.269 RESID 66 (F): HA 4.766 4.766 4.479 0.287 RESID 66 (F): CA 55.782 55.782 57.928 -2.146 RESID 66 (F): CB 38.908 38.908 37.410 1.498 RESID 66 (F): H 7.239 7.239 7.726 -0.487 RESID 67 (R): N 112.468 112.468 119.742 -7.274 RESID 67 (R): HA 4.085 4.085 3.977 0.108 RESID 67 (R): CA 58.287 58.287 59.080 -0.793 RESID 67 (R): CB 31.760 31.760 30.363 1.397 RESID 67 (R): H 6.628 6.628 7.889 -1.261 RESID 68 (S): N 109.305 109.305 110.770 -1.465 RESID 68 (S): HA 4.980 4.980 4.892 0.088 RESID 68 (S): CA 55.785 55.785 56.770 -0.985 RESID 68 (S): CB 67.691 67.691 66.359 1.332 RESID 68 (S): H 8.145 8.145 7.487 0.658 RESID 69 (I): N 122.602 122.602 122.350 0.252 RESID 69 (I): HA 3.676 3.676 3.774 -0.098 RESID 69 (I): CA 66.754 66.754 65.264 1.489 RESID 69 (I): CB 37.296 37.296 37.653 -0.357 RESID 69 (I): H 9.775 9.775 9.130 0.645 RESID 70 (R): N 118.764 118.764 118.865 -0.101 RESID 70 (R): HA 3.955 3.955 3.911 0.044 RESID 70 (R): CA 60.533 60.533 60.048 0.485 RESID 70 (R): CB 30.418 30.418 29.724 0.694 RESID 70 (R): H 8.910 8.910 8.557 0.353 RESID 71 (S): N 117.670 117.670 115.396 2.274 RESID 71 (S): HA 4.330 4.330 4.305 0.025 RESID 71 (S): CA 62.287 62.287 61.720 0.567 RESID 71 (S): CB 63.278 63.278 62.936 0.342 RESID 71 (S): H 8.518 8.518 7.680 0.838 RESID 72 (I): N 127.447 127.447 124.545 2.902 RESID 72 (I): HA 3.910 3.910 3.796 0.114 RESID 72 (I): CA 66.811 66.811 65.383 1.428 RESID 72 (I): CB 38.398 38.398 37.571 0.827 RESID 72 (I): H 8.762 8.762 7.511 1.251 RESID 73 (D): N 121.636 121.636 120.042 1.594 RESID 73 (D): HA 4.013 4.013 4.336 -0.323 RESID 73 (D): CA 59.148 59.148 57.279 1.869 RESID 73 (D): CB 43.540 43.540 40.704 2.836 RESID 73 (D): H 8.677 8.677 8.052 0.625 RESID 74 (A): N 118.793 118.793 121.969 -3.176 RESID 74 (A): HA 4.044 4.044 4.091 -0.047 RESID 74 (A): CA 55.321 55.321 54.952 0.369 RESID 74 (A): CB 17.945 17.945 18.347 -0.402 RESID 74 (A): H 8.005 8.005 7.716 0.289 RESID 75 (F): N 121.235 121.235 119.898 1.337 RESID 75 (F): HA 4.038 4.038 3.983 0.055 RESID 75 (F): CA 61.015 61.015 61.898 -0.883 RESID 75 (F): CB 38.837 38.837 39.276 -0.439 RESID 75 (F): H 8.353 8.353 8.508 -0.155 RESID 76 (V): N 120.866 120.866 119.051 1.815 RESID 76 (V): HA 2.943 2.943 3.368 -0.425 RESID 76 (V): CA 66.901 66.901 67.228 -0.327 RESID 76 (V): CB 31.247 31.247 31.564 -0.317 RESID 76 (V): H 8.544 8.544 7.914 0.630 RESID 77 (V): N 121.408 121.408 119.460 1.948 RESID 77 (V): HA 3.495 3.495 3.667 -0.172 RESID 77 (V): CA 66.833 66.833 66.446 0.387 RESID 77 (V): CB 31.930 31.930 31.235 0.695 RESID 77 (V): H 8.708 8.708 8.133 0.575 RESID 78 (G): N 106.402 106.402 106.793 -0.391 RESID 78 (G): CA 46.840 46.840 47.014 -0.174 RESID 78 (G): H 7.945 7.945 8.621 -0.676 RESID 79 (A): N 121.146 121.146 122.810 -1.664 RESID 79 (A): HA 4.207 4.207 3.887 0.320 RESID 79 (A): CA 52.929 52.929 54.429 -1.500 RESID 79 (A): CB 19.261 19.261 18.096 1.165 RESID 79 (A): H 7.639 7.639 7.475 0.164 RESID 80 (T): N 107.668 107.668 110.174 -2.506 RESID 80 (T): HA 4.443 4.443 4.229 0.214 RESID 80 (T): CA 61.406 61.406 63.246 -1.840 RESID 80 (T): CB 70.767 70.767 69.674 1.093 RESID 80 (T): H 7.449 7.449 7.515 -0.066 RESID 81 (T): N 119.953 119.953 117.818 2.135 RESID 81 (T): HA 4.665 4.665 4.788 -0.123 RESID 81 (T): CA 60.412 60.412 59.199 1.213 RESID 81 (T): CB 70.113 70.113 70.797 -0.685 RESID 81 (T): H 7.685 7.685 7.840 -0.155 RESID 82 (P): HA 4.689 4.689 4.713 -0.024 RESID 82 (P): CA 61.688 61.688 62.022 -0.334 RESID 82 (P): CB 30.969 30.969 30.538 0.430 RESID 83 (P): HA 4.481 4.481 4.537 -0.056 RESID 83 (P): CA 62.931 62.931 62.402 0.529 RESID 83 (P): CB 32.193 32.193 32.679 -0.486 RESID 84 (V): N 120.691 120.691 121.551 -0.860 RESID 84 (V): HA 4.093 4.093 4.139 -0.046 RESID 84 (V): CA 62.339 62.339 61.719 0.620 RESID 84 (V): CB 32.851 32.851 32.793 0.058 RESID 84 (V): H 8.257 8.257 8.014 0.243 RESID 85 (E): N 127.655 127.655 125.117 2.538 RESID 85 (E): HA 4.284 4.284 3.845 0.439 RESID 85 (E): CA 56.754 56.754 56.193 0.561 RESID 85 (E): CB 30.559 30.559 29.727 0.832 RESID 85 (E): H 8.202 8.202 8.650 -0.448 RESID 86 (A): N 126.437 126.437 123.241 3.196 RESID 86 (A): HA 4.051 4.051 4.128 -0.077 RESID 86 (A): CA 52.148 52.148 52.629 -0.481 RESID 86 (A): CB 19.460 19.460 19.707 -0.247 RESID 86 (A): H 8.323 8.323 8.360 -0.037 RESID 87 (K): N 121.796 121.796 120.953 0.843 RESID 87 (K): HA 4.347 4.347 4.032 0.315 RESID 87 (K): CA 56.297 56.297 57.961 -1.664 RESID 87 (K): CB 33.276 33.276 32.538 0.738 RESID 87 (K): H 8.333 8.333 8.456 -0.123 RESID 88 (L): N 125.576 125.576 120.438 5.138 RESID 88 (L): HA 3.907 3.907 4.388 -0.481 RESID 88 (L): CA 55.772 55.772 54.538 1.234 RESID 88 (L): CB 42.472 42.472 42.377 0.095 RESID 88 (L): H 8.444 8.444 7.502 0.942 N HA C CA CB H RESID 2 (Q): 4.228 -0.235 ----- 3.116 0.298 0.758 RESID 3 (H): -1.688 0.938 ----- -1.811 3.746 1.023 RESID 4 (A): 2.357 -0.151 ----- 1.163 0.411 -0.839 RESID 5 (S): -0.012 0.088 ----- 0.767 -0.165 0.512 RESID 6 (V): 0.152 0.310 ----- 0.285 1.275 0.052 RESID 7 (I): 1.712 0.072 ----- -0.682 1.234 0.933 RESID 8 (A): -0.373 -0.124 ----- 0.840 0.584 1.086 RESID 9 (Q): -3.489 -0.034 ----- 0.247 -0.485 -0.110 RESID 10 (F): 0.871 0.251 ----- -0.827 1.016 -0.538 RESID 11 (V): 0.076 -0.641 ----- 0.538 -0.035 0.496 RESID 12 (V): -3.467 0.160 ----- -0.901 -0.319 0.100 RESID 13 (E): -0.495 -0.209 ----- 0.799 0.312 -0.511 RESID 14 (E): -4.702 -0.072 ----- -1.782 -0.193 -0.279 RESID 15 (F): 0.805 0.298 ----- -0.560 0.090 0.388 RESID 16 (L): 0.112 0.096 ----- -0.109 1.153 -0.249 RESID 17 (P): ----- -0.066 ----- 0.908 -0.067 ----- RESID 18 (D): -1.883 -0.162 ----- 0.761 -0.055 -0.214 RESID 19 (V): 1.514 -0.048 ----- 0.829 0.158 0.534 RESID 20 (A): -1.368 0.063 ----- 0.020 -0.954 0.255 RESID 21 (P): ----- -0.097 ----- 0.726 -0.394 ----- RESID 22 (A): -2.187 -0.037 ----- 0.009 0.494 0.076 RESID 23 (D): -0.217 0.083 ----- 0.558 0.748 -0.098 RESID 24 (V): 0.219 -0.366 ----- 1.315 -0.804 -0.485 RESID 25 (D): 2.771 -0.188 ----- 1.793 0.051 -0.210 RESID 26 (V): -0.357 -0.019 ----- 1.665 0.139 -0.150 RESID 27 (D): -2.896 0.483 ----- -0.985 0.934 0.389 RESID 28 (L): 2.936 -0.529 ----- 1.707 -0.578 0.026 RESID 29 (D): 1.243 0.204 ----- -1.022 0.135 0.150 RESID 30 (L): 5.083 -0.212 ----- -1.065 -0.193 1.466 RESID 31 (V): 3.754 0.525 ----- -1.347 1.033 0.561 RESID 32 (D): 6.266 0.025 ----- 0.539 0.018 0.682 RESID 33 (N): -5.180 0.146 ----- 0.258 -0.032 -0.280 RESID 34 (G): 0.862 ----- ----- 0.909 ----- -0.329 RESID 35 (V): 1.907 0.323 ----- 0.477 -0.263 0.042 RESID 36 (I): -4.063 -0.185 ----- -0.981 1.379 -0.443 RESID 37 (D): -0.753 -0.054 ----- -1.278 -1.312 -0.010 RESID 38 (A): -2.599 -0.114 ----- 0.970 -0.300 -0.090 RESID 39 (L): -0.954 0.044 ----- 0.293 0.041 -0.753 RESID 40 (G): 4.020 ----- ----- 0.785 ----- 0.363 RESID 41 (L): -0.388 -0.156 ----- 0.735 -0.291 0.337 RESID 42 (L): -3.921 0.125 ----- -0.463 -0.886 -0.479 RESID 43 (K): 0.717 0.243 ----- -0.254 0.237 -0.700 RESID 44 (V): 0.869 -0.096 ----- ----- -0.004 0.371 RESID 45 (I): -0.563 -0.269 ----- 1.914 1.073 0.286 RESID 46 (A): -2.401 -0.190 ----- 0.329 -0.197 -0.233 RESID 47 (W): 1.353 -0.204 ----- 2.163 -1.096 0.131 RESID 48 (L): -2.247 0.789 ----- 0.511 1.042 1.379 RESID 49 (E): 2.118 0.075 ----- 0.804 0.659 0.130 RESID 50 (D): -0.969 -0.182 ----- 0.824 1.663 0.084 RESID 51 (R): -0.905 -0.296 ----- -1.921 -0.937 1.138 RESID 52 (F): -4.394 0.056 ----- -0.682 1.432 -0.177 RESID 53 (G): 1.031 ----- ----- 1.234 ----- -0.518 RESID 54 (I): 3.854 -0.577 ----- 1.147 -0.339 -0.751 RESID 55 (A): 5.951 -0.126 ----- 0.945 -0.816 0.401 RESID 56 (A): -0.413 0.211 ----- -1.098 0.645 -0.164 RESID 57 (D): -1.268 0.106 ----- -1.246 0.905 -0.234 RESID 58 (D): -0.285 0.177 ----- -0.569 -0.126 0.073 RESID 59 (V): 0.805 -0.118 ----- 1.477 -0.763 0.175 RESID 60 (E): -3.793 -0.171 ----- 0.807 -0.892 -0.043 RESID 61 (L): -0.443 -0.102 ----- 0.609 -0.924 -0.253 RESID 62 (S): -0.376 -0.159 ----- 0.032 -0.988 -0.105 RESID 63 (P): ----- -0.041 ----- -0.280 0.193 ----- RESID 64 (E): -2.092 -0.279 ----- -0.099 -0.529 -0.117 RESID 65 (H): -4.517 0.043 ----- -0.497 0.209 -1.112 RESID 66 (F): -0.269 0.287 ----- -2.146 1.498 -0.487 RESID 67 (R): -7.274 0.108 ----- -0.793 1.397 -1.261 RESID 68 (S): -1.465 0.088 ----- -0.985 1.332 0.658 RESID 69 (I): 0.252 -0.098 ----- 1.489 -0.357 0.645 RESID 70 (R): -0.101 0.044 ----- 0.485 0.694 0.353 RESID 71 (S): 2.274 0.025 ----- 0.567 0.342 0.838 RESID 72 (I): 2.902 0.114 ----- 1.428 0.827 1.251 RESID 73 (D): 1.594 -0.323 ----- 1.869 2.836 0.625 RESID 74 (A): -3.176 -0.047 ----- 0.369 -0.402 0.289 RESID 75 (F): 1.337 0.055 ----- -0.883 -0.439 -0.155 RESID 76 (V): 1.815 -0.425 ----- -0.327 -0.317 0.630 RESID 77 (V): 1.948 -0.172 ----- 0.387 0.695 0.575 RESID 78 (G): -0.391 ----- ----- -0.174 ----- -0.676 RESID 79 (A): -1.664 0.320 ----- -1.500 1.165 0.164 RESID 80 (T): -2.506 0.214 ----- -1.840 1.093 -0.066 RESID 81 (T): 2.135 -0.123 ----- 1.213 -0.685 -0.155 RESID 82 (P): ----- -0.024 ----- -0.334 0.430 ----- RESID 83 (P): ----- -0.056 ----- 0.529 -0.486 ----- RESID 84 (V): -0.860 -0.046 ----- 0.620 0.058 0.243 RESID 85 (E): 2.538 0.439 ----- 0.561 0.832 -0.448 RESID 86 (A): 3.196 -0.077 ----- -0.481 -0.247 -0.037 RESID 87 (K): 0.843 0.315 ----- -1.664 0.738 -0.123 RESID 88 (L): 5.138 -0.481 ----- 1.234 0.095 0.942 DATA CS_STAT_INFO N RMS: 2.641 ppm Count: 83 Average Difference: -0.047 +/- 2.656 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 92 Average Difference: -0.003 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.076 ppm Count: 87 Average Difference: -0.181 +/- 1.067 ppm DATA CS_STAT_INFO CB RMS: 0.904 ppm Count: 84 Average Difference: -0.249 +/- 0.874 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 83 Average Difference: -0.102 +/- 0.554 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.668 120.668 115.052 5.616 RESID 1 (M): HA 4.484 4.484 4.406 0.078 RESID 1 (M): CA 55.257 55.257 55.651 -0.394 RESID 1 (M): CB 34.517 34.517 32.450 2.067 RESID 1 (M): H 8.313 8.313 7.748 0.565 RESID 2 (Q): N 123.739 123.739 114.958 8.781 RESID 2 (Q): HA 4.030 4.030 3.969 0.061 RESID 2 (Q): CA 57.874 57.874 56.739 1.135 RESID 2 (Q): CB 29.938 29.938 26.197 3.741 RESID 2 (Q): H 9.455 9.455 7.928 1.527 RESID 3 (H): N 119.115 119.115 114.982 4.133 RESID 3 (H): HA 5.116 5.116 4.184 0.932 RESID 3 (H): CA 55.494 55.494 56.770 -1.276 RESID 3 (H): CB 31.015 31.015 27.846 3.169 RESID 3 (H): H 9.783 9.783 8.617 1.166 RESID 4 (A): N 122.648 122.648 122.818 -0.170 RESID 4 (A): HA 3.903 3.903 4.087 -0.184 RESID 4 (A): CA 56.479 56.479 54.821 1.658 RESID 4 (A): CB 19.194 19.194 18.796 0.399 RESID 4 (A): H 7.551 7.551 8.680 -1.129 RESID 5 (S): N 112.599 112.599 114.295 -1.696 RESID 5 (S): HA 4.298 4.298 4.316 -0.018 RESID 5 (S): CA 62.117 62.117 61.510 0.607 RESID 5 (S): CB 62.334 62.334 62.700 -0.366 RESID 5 (S): H 8.736 8.736 8.347 0.389 RESID 6 (V): N 122.866 122.866 121.592 1.274 RESID 6 (V): HA 4.105 4.105 3.790 0.315 RESID 6 (V): CA 65.732 65.732 66.185 -0.453 RESID 6 (V): CB 32.737 32.737 31.762 0.976 RESID 6 (V): H 7.660 7.660 7.399 0.261 RESID 7 (I): N 121.715 121.715 119.694 2.021 RESID 7 (I): HA 4.224 4.224 4.189 0.035 RESID 7 (I): CA 65.329 65.329 65.591 -0.262 RESID 7 (I): CB 38.693 38.693 37.664 1.029 RESID 7 (I): H 8.519 8.519 7.482 1.037 RESID 8 (A): N 121.373 121.373 121.332 0.041 RESID 8 (A): HA 3.895 3.895 4.028 -0.133 RESID 8 (A): CA 56.257 56.257 55.304 0.953 RESID 8 (A): CB 18.640 18.640 18.046 0.594 RESID 8 (A): H 8.940 8.940 7.912 1.028 RESID 9 (Q): N 115.076 115.076 119.290 -4.214 RESID 9 (Q): HA 3.870 3.870 3.939 -0.069 RESID 9 (Q): CA 59.192 59.192 58.998 0.194 RESID 9 (Q): CB 28.138 28.138 28.633 -0.495 RESID 9 (Q): H 7.729 7.729 8.312 -0.583 RESID 10 (F): N 120.207 120.207 118.865 1.342 RESID 10 (F): HA 4.085 4.085 3.797 0.288 RESID 10 (F): CA 60.893 60.893 61.686 -0.793 RESID 10 (F): CB 38.932 38.932 37.990 0.942 RESID 10 (F): H 7.301 7.301 8.040 -0.739 RESID 11 (V): N 117.569 117.569 117.306 0.263 RESID 11 (V): HA 3.307 3.307 3.952 -0.645 RESID 11 (V): CA 66.508 66.508 65.835 0.673 RESID 11 (V): CB 31.487 31.487 31.482 0.005 RESID 11 (V): H 8.370 8.370 7.787 0.583 RESID 12 (V): N 117.909 117.909 121.250 -3.341 RESID 12 (V): HA 3.741 3.741 3.646 0.095 RESID 12 (V): CA 65.876 65.876 66.992 -1.116 RESID 12 (V): CB 31.312 31.312 31.386 -0.074 RESID 12 (V): H 8.294 8.294 8.155 0.139 RESID 13 (E): N 117.918 117.918 118.327 -0.409 RESID 13 (E): HA 3.742 3.742 3.943 -0.201 RESID 13 (E): CA 59.307 59.307 58.479 0.828 RESID 13 (E): CB 29.489 29.489 29.249 0.240 RESID 13 (E): H 7.750 7.750 8.363 -0.613 RESID 14 (E): N 113.478 113.478 118.072 -4.594 RESID 14 (E): HA 3.778 3.778 3.856 -0.078 RESID 14 (E): CA 56.800 56.800 58.568 -1.768 RESID 14 (E): CB 29.643 29.643 29.827 -0.184 RESID 14 (E): H 7.603 7.603 7.939 -0.336 RESID 15 (F): N 114.193 114.193 113.694 0.499 RESID 15 (F): HA 4.939 4.939 4.625 0.314 RESID 15 (F): CA 58.095 58.095 58.865 -0.770 RESID 15 (F): CB 42.095 42.095 41.876 0.219 RESID 15 (F): H 7.908 7.908 7.502 0.406 RESID 16 (L): N 121.492 121.492 121.237 0.255 RESID 16 (L): HA 4.967 4.967 4.882 0.085 RESID 16 (L): CA 52.377 52.377 52.379 -0.002 RESID 16 (L): CB 44.733 44.733 43.656 1.077 RESID 16 (L): H 8.015 8.015 8.166 -0.151 RESID 17 (P): HA 4.383 4.383 4.401 -0.018 RESID 17 (P): CA 64.858 64.858 64.127 0.731 RESID 17 (P): CB 31.829 31.829 31.867 -0.038 RESID 18 (D): N 116.508 116.508 118.238 -1.730 RESID 18 (D): HA 4.568 4.568 4.750 -0.182 RESID 18 (D): CA 54.688 54.688 53.904 0.784 RESID 18 (D): CB 40.626 40.626 40.518 0.108 RESID 18 (D): H 8.399 8.399 8.601 -0.202 RESID 19 (V): N 122.135 122.135 120.841 1.294 RESID 19 (V): HA 4.118 4.118 4.152 -0.034 RESID 19 (V): CA 61.293 61.293 60.900 0.393 RESID 19 (V): CB 33.582 33.582 33.810 -0.228 RESID 19 (V): H 7.760 7.760 7.279 0.481 RESID 20 (A): N 129.301 129.301 130.696 -1.395 RESID 20 (A): HA 4.599 4.599 4.519 0.080 RESID 20 (A): CA 50.270 50.270 50.143 0.127 RESID 20 (A): CB 17.428 17.428 18.275 -0.847 RESID 20 (A): H 8.761 8.761 8.343 0.418 RESID 21 (P): HA 4.077 4.077 4.160 -0.083 RESID 21 (P): CA 66.203 66.203 65.372 0.831 RESID 21 (P): CB 31.408 31.408 31.779 -0.371 RESID 22 (A): N 116.106 116.106 117.990 -1.884 RESID 22 (A): HA 4.117 4.117 4.130 -0.013 RESID 22 (A): CA 53.996 53.996 54.145 -0.149 RESID 22 (A): CB 18.844 18.844 18.222 0.622 RESID 22 (A): H 8.064 8.064 7.891 0.173 RESID 23 (D): N 115.541 115.541 117.322 -1.781 RESID 23 (D): HA 4.677 4.677 4.659 0.018 RESID 23 (D): CA 54.336 54.336 53.858 0.478 RESID 23 (D): CB 41.353 41.353 40.930 0.423 RESID 23 (D): H 8.003 8.003 8.164 -0.161 RESID 24 (V): N 121.517 121.517 121.018 0.499 RESID 24 (V): HA 3.821 3.821 4.205 -0.384 RESID 24 (V): CA 62.345 62.345 60.657 1.688 RESID 24 (V): CB 31.733 31.733 32.923 -1.190 RESID 24 (V): H 7.069 7.069 7.504 -0.435 RESID 25 (D): N 129.329 129.329 127.018 2.311 RESID 25 (D): HA 4.574 4.574 4.809 -0.235 RESID 25 (D): CA 54.566 54.566 53.287 1.279 RESID 25 (D): CB 42.333 42.333 41.782 0.551 RESID 25 (D): H 8.474 8.474 8.683 -0.209 RESID 26 (V): N 121.920 121.920 121.356 0.564 RESID 26 (V): HA 4.108 4.108 4.018 0.090 RESID 26 (V): CA 64.518 64.518 63.114 1.403 RESID 26 (V): CB 31.198 31.198 31.828 -0.630 RESID 26 (V): H 8.591 8.591 8.620 -0.029 RESID 27 (D): N 116.286 116.286 117.980 -1.694 RESID 27 (D): HA 5.145 5.145 4.681 0.464 RESID 27 (D): CA 54.181 54.181 54.956 -0.775 RESID 27 (D): CB 42.575 42.575 40.577 1.998 RESID 27 (D): H 8.609 8.609 8.114 0.495 RESID 28 (L): N 125.116 125.116 122.303 2.813 RESID 28 (L): HA 4.011 4.011 4.524 -0.513 RESID 28 (L): CA 56.087 56.087 54.235 1.852 RESID 28 (L): CB 43.321 43.321 44.185 -0.864 RESID 28 (L): H 7.374 7.374 7.349 0.025 RESID 29 (D): N 125.924 125.924 124.890 1.034 RESID 29 (D): HA 4.834 4.834 4.689 0.145 RESID 29 (D): CA 53.920 53.920 54.808 -0.888 RESID 29 (D): CB 41.379 41.379 41.157 0.222 RESID 29 (D): H 8.699 8.699 8.548 0.151 RESID 30 (L): N 129.975 129.975 124.706 5.269 RESID 30 (L): HA 3.917 3.917 4.131 -0.214 RESID 30 (L): CA 56.388 56.388 57.289 -0.901 RESID 30 (L): CB 42.239 42.239 42.456 -0.217 RESID 30 (L): H 9.718 9.718 8.126 1.592 RESID 31 (V): N 121.212 121.212 117.211 4.001 RESID 31 (V): HA 4.193 4.193 3.630 0.563 RESID 31 (V): CA 64.433 64.433 66.500 -2.067 RESID 31 (V): CB 32.175 32.175 31.202 0.973 RESID 31 (V): H 8.163 8.163 7.681 0.482 RESID 32 (D): N 124.893 124.893 118.808 6.085 RESID 32 (D): HA 4.358 4.358 4.342 0.016 RESID 32 (D): CA 57.225 57.225 56.677 0.548 RESID 32 (D): CB 40.735 40.735 40.663 0.072 RESID 32 (D): H 9.385 9.385 8.709 0.676 RESID 33 (N): N 111.484 111.484 116.674 -5.190 RESID 33 (N): HA 4.720 4.720 4.562 0.158 RESID 33 (N): CA 53.886 53.886 53.602 0.284 RESID 33 (N): CB 39.006 39.006 39.004 0.002 RESID 33 (N): H 7.396 7.396 7.628 -0.232 RESID 34 (G): N 106.957 106.957 106.230 0.727 RESID 34 (G): CA 46.607 46.607 45.712 0.895 RESID 34 (G): H 7.618 7.618 7.866 -0.248 RESID 35 (V): N 120.424 120.424 118.330 2.094 RESID 35 (V): HA 3.766 3.766 3.338 0.428 RESID 35 (V): CA 65.125 65.125 64.722 0.403 RESID 35 (V): CB 31.879 31.879 31.802 0.077 RESID 35 (V): H 7.792 7.792 7.908 -0.116 RESID 36 (I): N 116.364 116.364 118.766 -2.402 RESID 36 (I): HA 3.737 3.737 3.912 -0.175 RESID 36 (I): CA 60.685 60.685 61.601 -0.916 RESID 36 (I): CB 38.807 38.807 38.163 0.643 RESID 36 (I): H 7.331 7.331 7.750 -0.419 RESID 37 (D): N 127.306 127.306 126.269 1.037 RESID 37 (D): HA 4.664 4.664 4.662 0.002 RESID 37 (D): CA 51.616 51.616 52.446 -0.830 RESID 37 (D): CB 41.209 41.209 43.778 -2.569 RESID 37 (D): H 7.874 7.874 8.060 -0.186 RESID 38 (A): N 120.352 120.352 122.757 -2.405 RESID 38 (A): HA 3.995 3.995 4.154 -0.159 RESID 38 (A): CA 56.292 56.292 55.200 1.092 RESID 38 (A): CB 18.312 18.312 18.543 -0.231 RESID 38 (A): H 8.244 8.244 8.335 -0.091 RESID 39 (L): N 117.438 117.438 118.364 -0.926 RESID 39 (L): HA 4.250 4.250 4.189 0.061 RESID 39 (L): CA 57.355 57.355 57.057 0.298 RESID 39 (L): CB 41.236 41.236 41.172 0.064 RESID 39 (L): H 7.688 7.688 8.440 -0.752 RESID 40 (G): N 112.015 112.015 107.969 4.046 RESID 40 (G): CA 48.099 48.099 47.277 0.822 RESID 40 (G): H 8.732 8.732 8.342 0.390 RESID 41 (L): N 122.983 122.983 123.316 -0.333 RESID 41 (L): HA 3.851 3.851 3.934 -0.083 RESID 41 (L): CA 58.332 58.332 57.534 0.798 RESID 41 (L): CB 41.639 41.639 41.929 -0.290 RESID 41 (L): H 8.548 8.548 8.132 0.416 RESID 42 (L): N 116.076 116.076 120.053 -3.977 RESID 42 (L): HA 4.028 4.028 3.892 0.136 RESID 42 (L): CA 58.064 58.064 58.532 -0.468 RESID 42 (L): CB 40.940 40.940 41.804 -0.864 RESID 42 (L): H 7.168 7.168 7.641 -0.473 RESID 43 (K): N 119.831 119.831 118.907 0.924 RESID 43 (K): HA 4.284 4.284 4.010 0.274 RESID 43 (K): CA 59.644 59.644 60.055 -0.411 RESID 43 (K): CB 32.527 32.527 32.322 0.205 RESID 43 (K): H 7.640 7.640 8.284 -0.644 RESID 44 (V): N 121.046 121.046 120.444 0.602 RESID 44 (V): HA 3.949 3.949 3.971 -0.022 RESID 44 (V): CB 31.643 31.643 32.029 -0.386 RESID 44 (V): H 8.269 8.269 7.756 0.513 RESID 45 (I): N 119.333 119.333 119.560 -0.227 RESID 45 (I): HA 3.404 3.404 3.657 -0.253 RESID 45 (I): CA 66.148 66.148 64.063 2.085 RESID 45 (I): CB 38.277 38.277 37.290 0.987 RESID 45 (I): H 8.145 8.145 7.776 0.369 RESID 46 (A): N 121.213 121.213 123.596 -2.383 RESID 46 (A): HA 4.257 4.257 4.017 0.240 RESID 46 (A): CA 55.164 55.164 55.395 -0.231 RESID 46 (A): CB 18.368 18.368 18.529 -0.161 RESID 46 (A): H 7.792 7.792 8.162 -0.370 RESID 47 (W): N 121.416 121.416 120.334 1.082 RESID 47 (W): HA 4.234 4.234 4.382 -0.148 RESID 47 (W): CA 61.670 61.670 59.918 1.752 RESID 47 (W): CB 28.239 28.239 29.270 -1.031 RESID 47 (W): H 8.093 8.093 7.915 0.178 RESID 48 (L): N 118.963 118.963 120.957 -1.994 RESID 48 (L): HA 3.586 3.586 2.744 0.842 RESID 48 (L): CA 58.195 58.195 57.790 0.405 RESID 48 (L): CB 42.251 42.251 41.229 1.022 RESID 48 (L): H 8.693 8.693 7.416 1.277 RESID 49 (E): N 119.131 119.131 117.626 1.505 RESID 49 (E): HA 4.050 4.050 3.988 0.062 RESID 49 (E): CA 59.862 59.862 58.926 0.936 RESID 49 (E): CB 29.586 29.586 28.730 0.856 RESID 49 (E): H 7.771 7.771 7.795 -0.024 RESID 50 (D): N 119.941 119.941 120.324 -0.383 RESID 50 (D): HA 4.237 4.237 4.398 -0.161 RESID 50 (D): CA 57.355 57.355 56.773 0.582 RESID 50 (D): CB 42.383 42.383 40.950 1.433 RESID 50 (D): H 7.697 7.697 7.620 0.077 RESID 51 (R): N 116.911 116.911 117.594 -0.683 RESID 51 (R): HA 3.736 3.736 4.007 -0.271 RESID 51 (R): CA 56.364 56.364 58.380 -2.016 RESID 51 (R): CB 29.315 29.315 30.276 -0.961 RESID 51 (R): H 8.881 8.881 7.802 1.079 RESID 52 (F): N 112.328 112.328 116.351 -4.023 RESID 52 (F): HA 4.675 4.675 4.638 0.037 RESID 52 (F): CA 57.413 57.413 58.021 -0.608 RESID 52 (F): CB 40.892 40.892 39.395 1.496 RESID 52 (F): H 7.284 7.284 7.502 -0.218 RESID 53 (G): N 109.826 109.826 108.849 0.977 RESID 53 (G): CA 46.801 46.801 45.603 1.198 RESID 53 (G): H 7.427 7.427 8.115 -0.688 RESID 54 (I): N 119.127 119.127 115.271 3.856 RESID 54 (I): HA 3.951 3.951 4.520 -0.569 RESID 54 (I): CA 60.685 60.685 59.294 1.391 RESID 54 (I): CB 39.490 39.490 39.464 0.026 RESID 54 (I): H 6.876 6.876 7.474 -0.598 RESID 55 (A): N 129.823 129.823 125.298 4.525 RESID 55 (A): HA 4.414 4.414 4.514 -0.100 RESID 55 (A): CA 51.610 51.610 50.962 0.648 RESID 55 (A): CB 19.262 19.262 19.371 -0.109 RESID 55 (A): H 8.499 8.499 8.569 -0.070 RESID 56 (A): N 126.300 126.300 126.645 -0.345 RESID 56 (A): HA 4.269 4.269 4.089 0.180 RESID 56 (A): CA 53.474 53.474 54.679 -1.205 RESID 56 (A): CB 19.244 19.244 18.786 0.458 RESID 56 (A): H 8.641 8.641 8.785 -0.144 RESID 57 (D): N 116.395 116.395 117.184 -0.789 RESID 57 (D): HA 4.479 4.479 4.363 0.116 RESID 57 (D): CA 55.226 55.226 56.332 -1.106 RESID 57 (D): CB 40.922 40.922 40.123 0.798 RESID 57 (D): H 8.337 8.337 8.477 -0.140 RESID 58 (D): N 118.557 118.557 118.674 -0.117 RESID 58 (D): HA 4.636 4.636 4.443 0.193 RESID 58 (D): CA 55.144 55.144 55.896 -0.752 RESID 58 (D): CB 41.504 41.504 41.311 0.193 RESID 58 (D): H 8.027 8.027 7.962 0.065 RESID 59 (V): N 118.898 118.898 118.582 0.316 RESID 59 (V): HA 4.176 4.176 4.196 -0.020 RESID 59 (V): CA 62.300 62.300 61.468 0.833 RESID 59 (V): CB 33.078 33.078 34.963 -1.885 RESID 59 (V): H 7.716 7.716 7.488 0.228 RESID 60 (E): N 122.888 122.888 126.282 -3.394 RESID 60 (E): HA 4.284 4.284 4.406 -0.122 RESID 60 (E): CA 56.546 56.546 55.965 0.581 RESID 60 (E): CB 29.782 29.782 30.577 -0.795 RESID 60 (E): H 8.367 8.367 8.414 -0.047 RESID 61 (L): N 124.827 124.827 125.802 -0.975 RESID 61 (L): HA 4.358 4.358 4.542 -0.184 RESID 61 (L): CA 54.816 54.816 54.141 0.675 RESID 61 (L): CB 41.937 41.937 43.099 -1.162 RESID 61 (L): H 8.198 8.198 8.488 -0.290 RESID 62 (S): N 118.715 118.715 118.316 0.399 RESID 62 (S): HA 4.809 4.809 4.961 -0.152 RESID 62 (S): CA 55.732 55.732 55.476 0.256 RESID 62 (S): CB 64.017 64.017 64.830 -0.813 RESID 62 (S): H 8.137 8.137 8.117 0.020 RESID 63 (P): HA 4.253 4.253 4.197 0.056 RESID 63 (P): CA 64.896 64.896 64.864 0.032 RESID 63 (P): CB 32.052 32.052 31.723 0.329 RESID 64 (E): N 116.554 116.554 118.847 -2.293 RESID 64 (E): HA 3.873 3.873 4.119 -0.246 RESID 64 (E): CA 58.719 58.719 59.043 -0.324 RESID 64 (E): CB 28.681 28.681 29.199 -0.518 RESID 64 (E): H 8.316 8.316 8.496 -0.180 RESID 65 (H): N 115.487 115.487 119.478 -3.991 RESID 65 (H): HA 4.280 4.280 4.282 -0.002 RESID 65 (H): CA 57.652 57.652 58.252 -0.600 RESID 65 (H): CB 29.882 29.882 29.576 0.306 RESID 65 (H): H 7.274 7.274 8.238 -0.964 RESID 66 (F): N 116.127 116.127 116.477 -0.350 RESID 66 (F): HA 4.766 4.766 4.457 0.309 RESID 66 (F): CA 55.782 55.782 57.495 -1.713 RESID 66 (F): CB 38.908 38.908 37.433 1.475 RESID 66 (F): H 7.239 7.239 7.792 -0.553 RESID 67 (R): N 112.468 112.468 120.058 -7.590 RESID 67 (R): HA 4.085 4.085 3.950 0.135 RESID 67 (R): CA 58.287 58.287 59.277 -0.990 RESID 67 (R): CB 31.760 31.760 30.284 1.476 RESID 67 (R): H 6.628 6.628 7.948 -1.320 RESID 68 (S): N 109.305 109.305 109.725 -0.420 RESID 68 (S): HA 4.980 4.980 4.778 0.202 RESID 68 (S): CA 55.785 55.785 56.519 -0.734 RESID 68 (S): CB 67.691 67.691 67.012 0.679 RESID 68 (S): H 8.145 8.145 7.378 0.767 RESID 69 (I): N 122.602 122.602 122.774 -0.172 RESID 69 (I): HA 3.676 3.676 3.817 -0.141 RESID 69 (I): CA 66.754 66.754 63.914 2.840 RESID 69 (I): CB 37.296 37.296 36.859 0.437 RESID 69 (I): H 9.775 9.775 9.244 0.531 RESID 70 (R): N 118.764 118.764 118.199 0.565 RESID 70 (R): HA 3.955 3.955 3.999 -0.044 RESID 70 (R): CA 60.533 60.533 59.255 1.278 RESID 70 (R): CB 30.418 30.418 28.906 1.512 RESID 70 (R): H 8.910 8.910 8.302 0.608 RESID 71 (S): N 117.670 117.670 115.642 2.028 RESID 71 (S): HA 4.330 4.330 4.250 0.080 RESID 71 (S): CA 62.287 62.287 61.750 0.537 RESID 71 (S): CB 63.278 63.278 63.142 0.136 RESID 71 (S): H 8.518 8.518 7.422 1.096 RESID 72 (I): N 127.447 127.447 123.163 4.284 RESID 72 (I): HA 3.910 3.910 3.739 0.171 RESID 72 (I): CA 66.811 66.811 65.230 1.581 RESID 72 (I): CB 38.398 38.398 37.763 0.635 RESID 72 (I): H 8.762 8.762 7.635 1.127 RESID 73 (D): N 121.636 121.636 120.061 1.575 RESID 73 (D): HA 4.013 4.013 4.309 -0.296 RESID 73 (D): CA 59.148 59.148 57.267 1.881 RESID 73 (D): CB 43.540 43.540 40.713 2.827 RESID 73 (D): H 8.677 8.677 8.013 0.664 RESID 74 (A): N 118.793 118.793 121.752 -2.959 RESID 74 (A): HA 4.044 4.044 3.997 0.047 RESID 74 (A): CA 55.321 55.321 55.150 0.171 RESID 74 (A): CB 17.945 17.945 18.491 -0.546 RESID 74 (A): H 8.005 8.005 8.031 -0.026 RESID 75 (F): N 121.235 121.235 120.080 1.155 RESID 75 (F): HA 4.038 4.038 4.020 0.018 RESID 75 (F): CA 61.015 61.015 61.838 -0.823 RESID 75 (F): CB 38.837 38.837 39.334 -0.497 RESID 75 (F): H 8.353 8.353 8.363 -0.010 RESID 76 (V): N 120.866 120.866 118.702 2.164 RESID 76 (V): HA 2.943 2.943 3.388 -0.445 RESID 76 (V): CA 66.901 66.901 67.057 -0.156 RESID 76 (V): CB 31.247 31.247 31.229 0.018 RESID 76 (V): H 8.544 8.544 7.861 0.683 RESID 77 (V): N 121.408 121.408 119.584 1.824 RESID 77 (V): HA 3.495 3.495 3.772 -0.277 RESID 77 (V): CA 66.833 66.833 64.645 2.188 RESID 77 (V): CB 31.930 31.930 30.760 1.170 RESID 77 (V): H 8.708 8.708 8.055 0.653 RESID 78 (G): N 106.402 106.402 107.456 -1.054 RESID 78 (G): CA 46.840 46.840 47.136 -0.296 RESID 78 (G): H 7.945 7.945 8.561 -0.616 RESID 79 (A): N 121.146 121.146 122.584 -1.438 RESID 79 (A): HA 4.207 4.207 3.963 0.244 RESID 79 (A): CA 52.929 52.929 54.386 -1.457 RESID 79 (A): CB 19.261 19.261 18.393 0.868 RESID 79 (A): H 7.639 7.639 7.433 0.206 RESID 80 (T): N 107.668 107.668 110.566 -2.898 RESID 80 (T): HA 4.443 4.443 4.259 0.184 RESID 80 (T): CA 61.406 61.406 63.351 -1.945 RESID 80 (T): CB 70.767 70.767 69.604 1.163 RESID 80 (T): H 7.449 7.449 7.629 -0.180 RESID 81 (T): N 119.953 119.953 116.332 3.621 RESID 81 (T): HA 4.665 4.665 4.812 -0.147 RESID 81 (T): CA 60.412 60.412 59.270 1.142 RESID 81 (T): CB 70.113 70.113 69.355 0.758 RESID 81 (T): H 7.685 7.685 7.984 -0.299 RESID 82 (P): HA 4.689 4.689 4.355 0.334 RESID 82 (P): CA 61.688 61.688 62.418 -0.730 RESID 82 (P): CB 30.969 30.969 31.140 -0.171 RESID 83 (P): HA 4.481 4.481 4.282 0.199 RESID 83 (P): CA 62.931 62.931 62.425 0.506 RESID 83 (P): CB 32.193 32.193 32.062 0.131 RESID 84 (V): N 120.691 120.691 122.811 -2.120 RESID 84 (V): HA 4.093 4.093 4.154 -0.061 RESID 84 (V): CA 62.339 62.339 60.903 1.436 RESID 84 (V): CB 32.851 32.851 33.240 -0.389 RESID 84 (V): H 8.257 8.257 8.137 0.120 RESID 85 (E): N 127.655 127.655 125.168 2.487 RESID 85 (E): HA 4.284 4.284 3.888 0.396 RESID 85 (E): CA 56.754 56.754 56.599 0.155 RESID 85 (E): CB 30.559 30.559 27.709 2.850 RESID 85 (E): H 8.202 8.202 8.723 -0.521 RESID 86 (A): N 126.437 126.437 120.609 5.828 RESID 86 (A): HA 4.051 4.051 4.098 -0.047 RESID 86 (A): CA 52.148 52.148 52.603 -0.455 RESID 86 (A): CB 19.460 19.460 19.618 -0.158 RESID 86 (A): H 8.323 8.323 7.916 0.407 RESID 87 (K): N 121.796 121.796 120.552 1.244 RESID 87 (K): HA 4.347 4.347 4.056 0.291 RESID 87 (K): CA 56.297 56.297 57.928 -1.631 RESID 87 (K): CB 33.276 33.276 32.570 0.706 RESID 87 (K): H 8.333 8.333 8.489 -0.156 RESID 88 (L): N 125.576 125.576 120.978 4.598 RESID 88 (L): HA 3.907 3.907 4.451 -0.544 RESID 88 (L): CA 55.772 55.772 54.229 1.543 RESID 88 (L): CB 42.472 42.472 42.306 0.166 RESID 88 (L): H 8.444 8.444 7.667 0.777 N HA C CA CB H RESID 2 (Q): 8.781 0.061 ----- 1.135 3.741 1.527 RESID 3 (H): 4.133 0.932 ----- -1.276 3.169 1.166 RESID 4 (A): -0.170 -0.184 ----- 1.658 0.399 -1.129 RESID 5 (S): -1.696 -0.018 ----- 0.607 -0.366 0.389 RESID 6 (V): 1.274 0.315 ----- -0.453 0.976 0.261 RESID 7 (I): 2.021 0.035 ----- -0.262 1.029 1.037 RESID 8 (A): 0.041 -0.133 ----- 0.953 0.594 1.028 RESID 9 (Q): -4.214 -0.069 ----- 0.194 -0.495 -0.583 RESID 10 (F): 1.342 0.288 ----- -0.793 0.942 -0.739 RESID 11 (V): 0.263 -0.645 ----- 0.673 0.005 0.583 RESID 12 (V): -3.341 0.095 ----- -1.116 -0.074 0.139 RESID 13 (E): -0.409 -0.201 ----- 0.828 0.240 -0.613 RESID 14 (E): -4.594 -0.078 ----- -1.768 -0.184 -0.336 RESID 15 (F): 0.499 0.314 ----- -0.770 0.219 0.406 RESID 16 (L): 0.255 0.085 ----- -0.002 1.077 -0.151 RESID 17 (P): ----- -0.018 ----- 0.731 -0.038 ----- RESID 18 (D): -1.730 -0.182 ----- 0.784 0.108 -0.202 RESID 19 (V): 1.294 -0.034 ----- 0.393 -0.228 0.481 RESID 20 (A): -1.395 0.080 ----- 0.127 -0.847 0.418 RESID 21 (P): ----- -0.083 ----- 0.831 -0.371 ----- RESID 22 (A): -1.884 -0.013 ----- -0.149 0.622 0.173 RESID 23 (D): -1.781 0.018 ----- 0.478 0.423 -0.161 RESID 24 (V): 0.499 -0.384 ----- 1.688 -1.190 -0.435 RESID 25 (D): 2.311 -0.235 ----- 1.279 0.551 -0.209 RESID 26 (V): 0.564 0.090 ----- 1.403 -0.630 -0.029 RESID 27 (D): -1.694 0.464 ----- -0.775 1.998 0.495 RESID 28 (L): 2.813 -0.513 ----- 1.852 -0.864 0.025 RESID 29 (D): 1.034 0.145 ----- -0.888 0.222 0.151 RESID 30 (L): 5.269 -0.214 ----- -0.901 -0.217 1.592 RESID 31 (V): 4.001 0.563 ----- -2.067 0.973 0.482 RESID 32 (D): 6.085 0.016 ----- 0.548 0.072 0.676 RESID 33 (N): -5.190 0.158 ----- 0.284 0.002 -0.232 RESID 34 (G): 0.727 ----- ----- 0.895 ----- -0.248 RESID 35 (V): 2.094 0.428 ----- 0.403 0.077 -0.116 RESID 36 (I): -2.402 -0.175 ----- -0.916 0.643 -0.419 RESID 37 (D): 1.037 0.002 ----- -0.830 -2.569 -0.186 RESID 38 (A): -2.405 -0.159 ----- 1.092 -0.231 -0.091 RESID 39 (L): -0.926 0.061 ----- 0.298 0.064 -0.752 RESID 40 (G): 4.046 ----- ----- 0.822 ----- 0.390 RESID 41 (L): -0.333 -0.083 ----- 0.798 -0.290 0.416 RESID 42 (L): -3.977 0.136 ----- -0.468 -0.864 -0.473 RESID 43 (K): 0.924 0.274 ----- -0.411 0.205 -0.644 RESID 44 (V): 0.602 -0.022 ----- ----- -0.386 0.513 RESID 45 (I): -0.227 -0.253 ----- 2.085 0.987 0.369 RESID 46 (A): -2.383 0.240 ----- -0.231 -0.161 -0.370 RESID 47 (W): 1.082 -0.148 ----- 1.752 -1.031 0.178 RESID 48 (L): -1.994 0.842 ----- 0.405 1.022 1.277 RESID 49 (E): 1.505 0.062 ----- 0.936 0.856 -0.024 RESID 50 (D): -0.383 -0.161 ----- 0.582 1.433 0.077 RESID 51 (R): -0.683 -0.271 ----- -2.016 -0.961 1.079 RESID 52 (F): -4.023 0.037 ----- -0.608 1.496 -0.218 RESID 53 (G): 0.977 ----- ----- 1.198 ----- -0.688 RESID 54 (I): 3.856 -0.569 ----- 1.391 0.026 -0.598 RESID 55 (A): 4.525 -0.100 ----- 0.648 -0.109 -0.070 RESID 56 (A): -0.345 0.180 ----- -1.205 0.458 -0.144 RESID 57 (D): -0.789 0.116 ----- -1.106 0.798 -0.140 RESID 58 (D): -0.117 0.193 ----- -0.752 0.193 0.065 RESID 59 (V): 0.316 -0.020 ----- 0.833 -1.885 0.228 RESID 60 (E): -3.394 -0.122 ----- 0.581 -0.795 -0.047 RESID 61 (L): -0.975 -0.184 ----- 0.675 -1.162 -0.290 RESID 62 (S): 0.399 -0.152 ----- 0.256 -0.813 0.020 RESID 63 (P): ----- 0.056 ----- 0.032 0.329 ----- RESID 64 (E): -2.293 -0.246 ----- -0.324 -0.518 -0.180 RESID 65 (H): -3.991 -0.002 ----- -0.600 0.306 -0.964 RESID 66 (F): -0.350 0.309 ----- -1.713 1.475 -0.553 RESID 67 (R): -7.590 0.135 ----- -0.990 1.476 -1.320 RESID 68 (S): -0.420 0.202 ----- -0.734 0.679 0.767 RESID 69 (I): -0.172 -0.141 ----- 2.840 0.437 0.531 RESID 70 (R): 0.565 -0.044 ----- 1.278 1.512 0.608 RESID 71 (S): 2.028 0.080 ----- 0.537 0.136 1.096 RESID 72 (I): 4.284 0.171 ----- 1.581 0.635 1.127 RESID 73 (D): 1.575 -0.296 ----- 1.881 2.827 0.664 RESID 74 (A): -2.959 0.047 ----- 0.171 -0.546 -0.026 RESID 75 (F): 1.155 0.018 ----- -0.823 -0.497 -0.010 RESID 76 (V): 2.164 -0.445 ----- -0.156 0.018 0.683 RESID 77 (V): 1.824 -0.277 ----- 2.188 1.170 0.653 RESID 78 (G): -1.054 ----- ----- -0.296 ----- -0.616 RESID 79 (A): -1.438 0.244 ----- -1.457 0.868 0.206 RESID 80 (T): -2.898 0.184 ----- -1.945 1.163 -0.180 RESID 81 (T): 3.621 -0.147 ----- 1.142 0.758 -0.299 RESID 82 (P): ----- 0.334 ----- -0.730 -0.171 ----- RESID 83 (P): ----- 0.199 ----- 0.506 0.131 ----- RESID 84 (V): -2.120 -0.061 ----- 1.436 -0.389 0.120 RESID 85 (E): 2.487 0.396 ----- 0.155 2.850 -0.521 RESID 86 (A): 5.828 -0.047 ----- -0.455 -0.158 0.407 RESID 87 (K): 1.244 0.291 ----- -1.631 0.706 -0.156 RESID 88 (L): 4.598 -0.544 ----- 1.543 0.166 0.777 DATA CS_STAT_INFO N RMS: 2.845 ppm Count: 83 Average Difference: -0.275 +/- 2.849 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 92 Average Difference: -0.028 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 87 Average Difference: -0.177 +/- 1.076 ppm DATA CS_STAT_INFO CB RMS: 1.073 ppm Count: 84 Average Difference: -0.313 +/- 1.032 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 83 Average Difference: -0.105 +/- 0.593 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.668 120.668 114.783 5.885 RESID 1 (M): HA 4.484 4.484 4.312 0.172 RESID 1 (M): CA 55.257 55.257 56.096 -0.839 RESID 1 (M): CB 34.517 34.517 32.124 2.393 RESID 1 (M): H 8.313 8.313 7.839 0.474 RESID 2 (Q): N 123.739 123.739 116.133 7.606 RESID 2 (Q): HA 4.030 4.030 3.809 0.221 RESID 2 (Q): CA 57.874 57.874 56.226 1.648 RESID 2 (Q): CB 29.938 29.938 26.430 3.508 RESID 2 (Q): H 9.455 9.455 7.548 1.907 RESID 3 (H): N 119.115 119.115 113.726 5.389 RESID 3 (H): HA 5.116 5.116 4.151 0.965 RESID 3 (H): CA 55.494 55.494 56.983 -1.489 RESID 3 (H): CB 31.015 31.015 27.121 3.894 RESID 3 (H): H 9.783 9.783 8.276 1.507 RESID 4 (A): N 122.648 122.648 122.567 0.081 RESID 4 (A): HA 3.903 3.903 4.187 -0.284 RESID 4 (A): CA 56.479 56.479 54.950 1.528 RESID 4 (A): CB 19.194 19.194 19.131 0.062 RESID 4 (A): H 7.551 7.551 8.395 -0.844 RESID 5 (S): N 112.599 112.599 114.720 -2.121 RESID 5 (S): HA 4.298 4.298 4.191 0.107 RESID 5 (S): CA 62.117 62.117 61.811 0.306 RESID 5 (S): CB 62.334 62.334 62.197 0.137 RESID 5 (S): H 8.736 8.736 8.412 0.324 RESID 6 (V): N 122.866 122.866 122.367 0.499 RESID 6 (V): HA 4.105 4.105 3.811 0.294 RESID 6 (V): CA 65.732 65.732 66.317 -0.585 RESID 6 (V): CB 32.737 32.737 31.280 1.457 RESID 6 (V): H 7.660 7.660 7.908 -0.248 RESID 7 (I): N 121.715 121.715 120.354 1.361 RESID 7 (I): HA 4.224 4.224 3.812 0.412 RESID 7 (I): CA 65.329 65.329 65.925 -0.596 RESID 7 (I): CB 38.693 38.693 37.552 1.141 RESID 7 (I): H 8.519 8.519 7.578 0.941 RESID 8 (A): N 121.373 121.373 121.549 -0.176 RESID 8 (A): HA 3.895 3.895 3.983 -0.088 RESID 8 (A): CA 56.257 56.257 55.362 0.895 RESID 8 (A): CB 18.640 18.640 18.154 0.486 RESID 8 (A): H 8.940 8.940 7.895 1.045 RESID 9 (Q): N 115.076 115.076 118.696 -3.620 RESID 9 (Q): HA 3.870 3.870 4.055 -0.185 RESID 9 (Q): CA 59.192 59.192 58.699 0.493 RESID 9 (Q): CB 28.138 28.138 29.029 -0.891 RESID 9 (Q): H 7.729 7.729 8.257 -0.528 RESID 10 (F): N 120.207 120.207 120.908 -0.701 RESID 10 (F): HA 4.085 4.085 4.299 -0.214 RESID 10 (F): CA 60.893 60.893 60.286 0.607 RESID 10 (F): CB 38.932 38.932 38.945 -0.013 RESID 10 (F): H 7.301 7.301 8.725 -1.424 RESID 11 (V): N 117.569 117.569 120.069 -2.500 RESID 11 (V): HA 3.307 3.307 2.452 0.855 RESID 11 (V): CA 66.508 66.508 64.973 1.535 RESID 11 (V): CB 31.487 31.487 31.536 -0.049 RESID 11 (V): H 8.370 8.370 8.158 0.212 RESID 12 (V): N 117.909 117.909 119.464 -1.555 RESID 12 (V): HA 3.741 3.741 3.568 0.173 RESID 12 (V): CA 65.876 65.876 66.830 -0.954 RESID 12 (V): CB 31.312 31.312 31.139 0.173 RESID 12 (V): H 8.294 8.294 7.682 0.612 RESID 13 (E): N 117.918 117.918 119.775 -1.857 RESID 13 (E): HA 3.742 3.742 4.002 -0.260 RESID 13 (E): CA 59.307 59.307 59.140 0.167 RESID 13 (E): CB 29.489 29.489 29.348 0.141 RESID 13 (E): H 7.750 7.750 7.710 0.040 RESID 14 (E): N 113.478 113.478 118.331 -4.853 RESID 14 (E): HA 3.778 3.778 4.020 -0.242 RESID 14 (E): CA 56.800 56.800 58.477 -1.677 RESID 14 (E): CB 29.643 29.643 29.908 -0.265 RESID 14 (E): H 7.603 7.603 7.541 0.062 RESID 15 (F): N 114.193 114.193 118.178 -3.985 RESID 15 (F): HA 4.939 4.939 4.390 0.549 RESID 15 (F): CA 58.095 58.095 60.418 -2.323 RESID 15 (F): CB 42.095 42.095 40.756 1.339 RESID 15 (F): H 7.908 7.908 7.905 0.003 RESID 16 (L): N 121.492 121.492 120.458 1.034 RESID 16 (L): HA 4.967 4.967 4.722 0.245 RESID 16 (L): CA 52.377 52.377 52.044 0.333 RESID 16 (L): CB 44.733 44.733 43.112 1.621 RESID 16 (L): H 8.015 8.015 8.425 -0.410 RESID 17 (P): HA 4.383 4.383 4.404 -0.021 RESID 17 (P): CA 64.858 64.858 64.309 0.549 RESID 17 (P): CB 31.829 31.829 31.754 0.075 RESID 18 (D): N 116.508 116.508 118.245 -1.737 RESID 18 (D): HA 4.568 4.568 4.719 -0.151 RESID 18 (D): CA 54.688 54.688 53.995 0.693 RESID 18 (D): CB 40.626 40.626 40.699 -0.073 RESID 18 (D): H 8.399 8.399 8.545 -0.146 RESID 19 (V): N 122.135 122.135 120.092 2.043 RESID 19 (V): HA 4.118 4.118 4.138 -0.020 RESID 19 (V): CA 61.293 61.293 61.058 0.235 RESID 19 (V): CB 33.582 33.582 34.336 -0.754 RESID 19 (V): H 7.760 7.760 7.334 0.426 RESID 20 (A): N 129.301 129.301 129.911 -0.610 RESID 20 (A): HA 4.599 4.599 4.635 -0.036 RESID 20 (A): CA 50.270 50.270 49.850 0.420 RESID 20 (A): CB 17.428 17.428 18.457 -1.029 RESID 20 (A): H 8.761 8.761 8.452 0.309 RESID 21 (P): HA 4.077 4.077 4.130 -0.053 RESID 21 (P): CA 66.203 66.203 65.609 0.594 RESID 21 (P): CB 31.408 31.408 31.798 -0.390 RESID 22 (A): N 116.106 116.106 118.296 -2.190 RESID 22 (A): HA 4.117 4.117 4.086 0.031 RESID 22 (A): CA 53.996 53.996 53.957 0.039 RESID 22 (A): CB 18.844 18.844 18.250 0.594 RESID 22 (A): H 8.064 8.064 8.262 -0.198 RESID 23 (D): N 115.541 115.541 115.814 -0.273 RESID 23 (D): HA 4.677 4.677 4.609 0.068 RESID 23 (D): CA 54.336 54.336 53.827 0.509 RESID 23 (D): CB 41.353 41.353 40.630 0.723 RESID 23 (D): H 8.003 8.003 8.056 -0.053 RESID 24 (V): N 121.517 121.517 120.981 0.536 RESID 24 (V): HA 3.821 3.821 4.163 -0.342 RESID 24 (V): CA 62.345 62.345 61.421 0.924 RESID 24 (V): CB 31.733 31.733 32.965 -1.232 RESID 24 (V): H 7.069 7.069 7.536 -0.467 RESID 25 (D): N 129.329 129.329 126.938 2.391 RESID 25 (D): HA 4.574 4.574 4.730 -0.156 RESID 25 (D): CA 54.566 54.566 53.228 1.338 RESID 25 (D): CB 42.333 42.333 42.093 0.240 RESID 25 (D): H 8.474 8.474 8.668 -0.194 RESID 26 (V): N 121.920 121.920 125.694 -3.774 RESID 26 (V): HA 4.108 4.108 3.965 0.143 RESID 26 (V): CA 64.518 64.518 62.916 1.602 RESID 26 (V): CB 31.198 31.198 32.144 -0.946 RESID 26 (V): H 8.591 8.591 8.707 -0.116 RESID 27 (D): N 116.286 116.286 118.826 -2.540 RESID 27 (D): HA 5.145 5.145 4.758 0.387 RESID 27 (D): CA 54.181 54.181 54.279 -0.097 RESID 27 (D): CB 42.575 42.575 41.383 1.192 RESID 27 (D): H 8.609 8.609 8.106 0.503 RESID 28 (L): N 125.116 125.116 122.412 2.704 RESID 28 (L): HA 4.011 4.011 4.506 -0.495 RESID 28 (L): CA 56.087 56.087 54.234 1.853 RESID 28 (L): CB 43.321 43.321 44.132 -0.811 RESID 28 (L): H 7.374 7.374 7.370 0.004 RESID 29 (D): N 125.924 125.924 124.572 1.352 RESID 29 (D): HA 4.834 4.834 4.691 0.143 RESID 29 (D): CA 53.920 53.920 54.576 -0.656 RESID 29 (D): CB 41.379 41.379 41.358 0.021 RESID 29 (D): H 8.699 8.699 8.569 0.130 RESID 30 (L): N 129.975 129.975 123.541 6.434 RESID 30 (L): HA 3.917 3.917 4.066 -0.149 RESID 30 (L): CA 56.388 56.388 57.576 -1.188 RESID 30 (L): CB 42.239 42.239 41.834 0.405 RESID 30 (L): H 9.718 9.718 8.024 1.694 RESID 31 (V): N 121.212 121.212 116.463 4.749 RESID 31 (V): HA 4.193 4.193 3.570 0.623 RESID 31 (V): CA 64.433 64.433 66.029 -1.597 RESID 31 (V): CB 32.175 32.175 30.800 1.375 RESID 31 (V): H 8.163 8.163 7.444 0.719 RESID 32 (D): N 124.893 124.893 118.886 6.007 RESID 32 (D): HA 4.358 4.358 4.372 -0.014 RESID 32 (D): CA 57.225 57.225 56.508 0.717 RESID 32 (D): CB 40.735 40.735 40.118 0.617 RESID 32 (D): H 9.385 9.385 8.498 0.887 RESID 33 (N): N 111.484 111.484 116.259 -4.775 RESID 33 (N): HA 4.720 4.720 4.597 0.123 RESID 33 (N): CA 53.886 53.886 53.760 0.126 RESID 33 (N): CB 39.006 39.006 39.188 -0.182 RESID 33 (N): H 7.396 7.396 7.449 -0.053 RESID 34 (G): N 106.957 106.957 106.037 0.920 RESID 34 (G): CA 46.607 46.607 45.669 0.938 RESID 34 (G): H 7.618 7.618 8.356 -0.738 RESID 35 (V): N 120.424 120.424 118.638 1.786 RESID 35 (V): HA 3.766 3.766 3.401 0.365 RESID 35 (V): CA 65.125 65.125 64.218 0.907 RESID 35 (V): CB 31.879 31.879 31.594 0.285 RESID 35 (V): H 7.792 7.792 7.338 0.454 RESID 36 (I): N 116.364 116.364 121.290 -4.926 RESID 36 (I): HA 3.737 3.737 3.730 0.007 RESID 36 (I): CA 60.685 60.685 61.958 -1.273 RESID 36 (I): CB 38.807 38.807 36.507 2.300 RESID 36 (I): H 7.331 7.331 7.687 -0.356 RESID 37 (D): N 127.306 127.306 128.046 -0.740 RESID 37 (D): HA 4.664 4.664 4.889 -0.225 RESID 37 (D): CA 51.616 51.616 52.672 -1.056 RESID 37 (D): CB 41.209 41.209 42.968 -1.759 RESID 37 (D): H 7.874 7.874 7.715 0.159 RESID 38 (A): N 120.352 120.352 123.483 -3.131 RESID 38 (A): HA 3.995 3.995 4.036 -0.041 RESID 38 (A): CA 56.292 56.292 55.534 0.758 RESID 38 (A): CB 18.312 18.312 18.687 -0.375 RESID 38 (A): H 8.244 8.244 8.499 -0.255 RESID 39 (L): N 117.438 117.438 119.152 -1.714 RESID 39 (L): HA 4.250 4.250 4.251 -0.001 RESID 39 (L): CA 57.355 57.355 57.493 -0.138 RESID 39 (L): CB 41.236 41.236 40.932 0.304 RESID 39 (L): H 7.688 7.688 8.355 -0.667 RESID 40 (G): N 112.015 112.015 107.793 4.222 RESID 40 (G): CA 48.099 48.099 47.236 0.863 RESID 40 (G): H 8.732 8.732 8.144 0.588 RESID 41 (L): N 122.983 122.983 122.894 0.089 RESID 41 (L): HA 3.851 3.851 3.999 -0.148 RESID 41 (L): CA 58.332 58.332 57.495 0.837 RESID 41 (L): CB 41.639 41.639 41.941 -0.302 RESID 41 (L): H 8.548 8.548 8.598 -0.050 RESID 42 (L): N 116.076 116.076 119.954 -3.878 RESID 42 (L): HA 4.028 4.028 3.900 0.128 RESID 42 (L): CA 58.064 58.064 58.512 -0.448 RESID 42 (L): CB 40.940 40.940 41.811 -0.871 RESID 42 (L): H 7.168 7.168 7.610 -0.442 RESID 43 (K): N 119.831 119.831 118.818 1.013 RESID 43 (K): HA 4.284 4.284 4.058 0.226 RESID 43 (K): CA 59.644 59.644 59.971 -0.327 RESID 43 (K): CB 32.527 32.527 32.343 0.184 RESID 43 (K): H 7.640 7.640 8.272 -0.632 RESID 44 (V): N 121.046 121.046 120.414 0.632 RESID 44 (V): HA 3.949 3.949 4.094 -0.145 RESID 44 (V): CB 31.643 31.643 31.721 -0.078 RESID 44 (V): H 8.269 8.269 7.877 0.392 RESID 45 (I): N 119.333 119.333 119.849 -0.516 RESID 45 (I): HA 3.404 3.404 3.674 -0.270 RESID 45 (I): CA 66.148 66.148 64.011 2.137 RESID 45 (I): CB 38.277 38.277 37.299 0.978 RESID 45 (I): H 8.145 8.145 7.777 0.368 RESID 46 (A): N 121.213 121.213 123.522 -2.309 RESID 46 (A): HA 4.257 4.257 4.492 -0.235 RESID 46 (A): CA 55.164 55.164 54.870 0.294 RESID 46 (A): CB 18.368 18.368 18.621 -0.253 RESID 46 (A): H 7.792 7.792 8.010 -0.218 RESID 47 (W): N 121.416 121.416 120.479 0.937 RESID 47 (W): HA 4.234 4.234 4.529 -0.295 RESID 47 (W): CA 61.670 61.670 59.635 2.035 RESID 47 (W): CB 28.239 28.239 29.569 -1.330 RESID 47 (W): H 8.093 8.093 8.076 0.017 RESID 48 (L): N 118.963 118.963 121.138 -2.175 RESID 48 (L): HA 3.586 3.586 3.009 0.577 RESID 48 (L): CA 58.195 58.195 57.817 0.378 RESID 48 (L): CB 42.251 42.251 41.508 0.743 RESID 48 (L): H 8.693 8.693 7.576 1.117 RESID 49 (E): N 119.131 119.131 117.249 1.882 RESID 49 (E): HA 4.050 4.050 3.971 0.079 RESID 49 (E): CA 59.862 59.862 59.031 0.831 RESID 49 (E): CB 29.586 29.586 29.037 0.549 RESID 49 (E): H 7.771 7.771 7.851 -0.080 RESID 50 (D): N 119.941 119.941 121.066 -1.125 RESID 50 (D): HA 4.237 4.237 4.442 -0.205 RESID 50 (D): CA 57.355 57.355 56.337 1.018 RESID 50 (D): CB 42.383 42.383 40.778 1.605 RESID 50 (D): H 7.697 7.697 7.705 -0.008 RESID 51 (R): N 116.911 116.911 117.904 -0.993 RESID 51 (R): HA 3.736 3.736 4.008 -0.272 RESID 51 (R): CA 56.364 56.364 58.424 -2.060 RESID 51 (R): CB 29.315 29.315 30.396 -1.081 RESID 51 (R): H 8.881 8.881 7.788 1.093 RESID 52 (F): N 112.328 112.328 116.415 -4.087 RESID 52 (F): HA 4.675 4.675 4.672 0.003 RESID 52 (F): CA 57.413 57.413 57.886 -0.473 RESID 52 (F): CB 40.892 40.892 39.268 1.624 RESID 52 (F): H 7.284 7.284 7.641 -0.357 RESID 53 (G): N 109.826 109.826 109.012 0.814 RESID 53 (G): CA 46.801 46.801 45.695 1.106 RESID 53 (G): H 7.427 7.427 7.957 -0.530 RESID 54 (I): N 119.127 119.127 114.741 4.386 RESID 54 (I): HA 3.951 3.951 4.499 -0.548 RESID 54 (I): CA 60.685 60.685 59.322 1.363 RESID 54 (I): CB 39.490 39.490 39.632 -0.142 RESID 54 (I): H 6.876 6.876 7.437 -0.561 RESID 55 (A): N 129.823 129.823 123.638 6.185 RESID 55 (A): HA 4.414 4.414 4.641 -0.227 RESID 55 (A): CA 51.610 51.610 50.484 1.126 RESID 55 (A): CB 19.262 19.262 20.320 -1.058 RESID 55 (A): H 8.499 8.499 8.274 0.225 RESID 56 (A): N 126.300 126.300 125.293 1.007 RESID 56 (A): HA 4.269 4.269 4.070 0.199 RESID 56 (A): CA 53.474 53.474 54.762 -1.288 RESID 56 (A): CB 19.244 19.244 18.766 0.478 RESID 56 (A): H 8.641 8.641 8.826 -0.185 RESID 57 (D): N 116.395 116.395 116.466 -0.071 RESID 57 (D): HA 4.479 4.479 4.355 0.124 RESID 57 (D): CA 55.226 55.226 56.342 -1.115 RESID 57 (D): CB 40.922 40.922 40.103 0.819 RESID 57 (D): H 8.337 8.337 8.469 -0.132 RESID 58 (D): N 118.557 118.557 119.145 -0.588 RESID 58 (D): HA 4.636 4.636 4.449 0.187 RESID 58 (D): CA 55.144 55.144 56.011 -0.867 RESID 58 (D): CB 41.504 41.504 41.341 0.163 RESID 58 (D): H 8.027 8.027 7.845 0.182 RESID 59 (V): N 118.898 118.898 113.194 5.704 RESID 59 (V): HA 4.176 4.176 4.412 -0.236 RESID 59 (V): CA 62.300 62.300 60.106 2.194 RESID 59 (V): CB 33.078 33.078 35.221 -2.143 RESID 59 (V): H 7.716 7.716 7.504 0.212 RESID 60 (E): N 122.888 122.888 122.395 0.493 RESID 60 (E): HA 4.284 4.284 4.588 -0.304 RESID 60 (E): CA 56.546 56.546 55.546 1.000 RESID 60 (E): CB 29.782 29.782 30.694 -0.912 RESID 60 (E): H 8.367 8.367 8.383 -0.016 RESID 61 (L): N 124.827 124.827 125.269 -0.442 RESID 61 (L): HA 4.358 4.358 4.588 -0.230 RESID 61 (L): CA 54.816 54.816 54.177 0.639 RESID 61 (L): CB 41.937 41.937 43.021 -1.084 RESID 61 (L): H 8.198 8.198 8.552 -0.354 RESID 62 (S): N 118.715 118.715 119.317 -0.602 RESID 62 (S): HA 4.809 4.809 4.976 -0.167 RESID 62 (S): CA 55.732 55.732 55.180 0.552 RESID 62 (S): CB 64.017 64.017 64.546 -0.529 RESID 62 (S): H 8.137 8.137 8.317 -0.180 RESID 63 (P): HA 4.253 4.253 4.177 0.076 RESID 63 (P): CA 64.896 64.896 65.201 -0.305 RESID 63 (P): CB 32.052 32.052 31.821 0.231 RESID 64 (E): N 116.554 116.554 118.906 -2.352 RESID 64 (E): HA 3.873 3.873 4.114 -0.241 RESID 64 (E): CA 58.719 58.719 58.970 -0.251 RESID 64 (E): CB 28.681 28.681 29.159 -0.478 RESID 64 (E): H 8.316 8.316 8.515 -0.199 RESID 65 (H): N 115.487 115.487 119.545 -4.058 RESID 65 (H): HA 4.280 4.280 4.214 0.066 RESID 65 (H): CA 57.652 57.652 57.958 -0.306 RESID 65 (H): CB 29.882 29.882 29.590 0.292 RESID 65 (H): H 7.274 7.274 8.034 -0.760 RESID 66 (F): N 116.127 116.127 116.548 -0.421 RESID 66 (F): HA 4.766 4.766 4.368 0.398 RESID 66 (F): CA 55.782 55.782 57.741 -1.959 RESID 66 (F): CB 38.908 38.908 37.592 1.316 RESID 66 (F): H 7.239 7.239 7.693 -0.454 RESID 67 (R): N 112.468 112.468 119.403 -6.935 RESID 67 (R): HA 4.085 4.085 3.937 0.148 RESID 67 (R): CA 58.287 58.287 58.964 -0.677 RESID 67 (R): CB 31.760 31.760 30.463 1.297 RESID 67 (R): H 6.628 6.628 7.911 -1.283 RESID 68 (S): N 109.305 109.305 110.942 -1.637 RESID 68 (S): HA 4.980 4.980 4.652 0.328 RESID 68 (S): CA 55.785 55.785 56.481 -0.696 RESID 68 (S): CB 67.691 67.691 65.192 2.499 RESID 68 (S): H 8.145 8.145 7.596 0.549 RESID 69 (I): N 122.602 122.602 124.952 -2.350 RESID 69 (I): HA 3.676 3.676 3.753 -0.077 RESID 69 (I): CA 66.754 66.754 65.177 1.577 RESID 69 (I): CB 37.296 37.296 37.349 -0.053 RESID 69 (I): H 9.775 9.775 9.182 0.593 RESID 70 (R): N 118.764 118.764 118.955 -0.191 RESID 70 (R): HA 3.955 3.955 3.992 -0.037 RESID 70 (R): CA 60.533 60.533 59.715 0.818 RESID 70 (R): CB 30.418 30.418 29.218 1.200 RESID 70 (R): H 8.910 8.910 7.924 0.986 RESID 71 (S): N 117.670 117.670 115.469 2.201 RESID 71 (S): HA 4.330 4.330 4.326 0.004 RESID 71 (S): CA 62.287 62.287 61.500 0.787 RESID 71 (S): CB 63.278 63.278 62.788 0.490 RESID 71 (S): H 8.518 8.518 7.453 1.065 RESID 72 (I): N 127.447 127.447 124.776 2.671 RESID 72 (I): HA 3.910 3.910 3.885 0.025 RESID 72 (I): CA 66.811 66.811 65.400 1.411 RESID 72 (I): CB 38.398 38.398 37.704 0.694 RESID 72 (I): H 8.762 8.762 7.857 0.905 RESID 73 (D): N 121.636 121.636 119.901 1.735 RESID 73 (D): HA 4.013 4.013 4.348 -0.335 RESID 73 (D): CA 59.148 59.148 57.293 1.855 RESID 73 (D): CB 43.540 43.540 40.714 2.826 RESID 73 (D): H 8.677 8.677 7.914 0.763 RESID 74 (A): N 118.793 118.793 121.824 -3.031 RESID 74 (A): HA 4.044 4.044 4.023 0.021 RESID 74 (A): CA 55.321 55.321 55.109 0.212 RESID 74 (A): CB 17.945 17.945 18.522 -0.577 RESID 74 (A): H 8.005 8.005 7.758 0.247 RESID 75 (F): N 121.235 121.235 120.083 1.152 RESID 75 (F): HA 4.038 4.038 3.993 0.045 RESID 75 (F): CA 61.015 61.015 61.917 -0.902 RESID 75 (F): CB 38.837 38.837 39.272 -0.435 RESID 75 (F): H 8.353 8.353 8.542 -0.189 RESID 76 (V): N 120.866 120.866 118.993 1.873 RESID 76 (V): HA 2.943 2.943 3.289 -0.346 RESID 76 (V): CA 66.901 66.901 67.082 -0.181 RESID 76 (V): CB 31.247 31.247 31.424 -0.177 RESID 76 (V): H 8.544 8.544 7.911 0.633 RESID 77 (V): N 121.408 121.408 119.829 1.579 RESID 77 (V): HA 3.495 3.495 3.781 -0.286 RESID 77 (V): CA 66.833 66.833 66.150 0.684 RESID 77 (V): CB 31.930 31.930 31.239 0.691 RESID 77 (V): H 8.708 8.708 8.318 0.390 RESID 78 (G): N 106.402 106.402 107.214 -0.812 RESID 78 (G): CA 46.840 46.840 47.145 -0.305 RESID 78 (G): H 7.945 7.945 8.532 -0.587 RESID 79 (A): N 121.146 121.146 122.620 -1.474 RESID 79 (A): HA 4.207 4.207 3.954 0.253 RESID 79 (A): CA 52.929 52.929 54.224 -1.296 RESID 79 (A): CB 19.261 19.261 18.198 1.063 RESID 79 (A): H 7.639 7.639 7.505 0.134 RESID 80 (T): N 107.668 107.668 109.351 -1.683 RESID 80 (T): HA 4.443 4.443 4.186 0.257 RESID 80 (T): CA 61.406 61.406 63.187 -1.781 RESID 80 (T): CB 70.767 70.767 69.655 1.112 RESID 80 (T): H 7.449 7.449 7.751 -0.302 RESID 81 (T): N 119.953 119.953 116.120 3.833 RESID 81 (T): HA 4.665 4.665 4.827 -0.162 RESID 81 (T): CA 60.412 60.412 58.577 1.835 RESID 81 (T): CB 70.113 70.113 70.055 0.058 RESID 81 (T): H 7.685 7.685 8.002 -0.317 RESID 82 (P): HA 4.689 4.689 4.594 0.095 RESID 82 (P): CA 61.688 61.688 62.023 -0.334 RESID 82 (P): CB 30.969 30.969 30.618 0.351 RESID 83 (P): HA 4.481 4.481 4.502 -0.021 RESID 83 (P): CA 62.931 62.931 62.138 0.793 RESID 83 (P): CB 32.193 32.193 33.013 -0.820 RESID 84 (V): N 120.691 120.691 121.203 -0.512 RESID 84 (V): HA 4.093 4.093 4.155 -0.062 RESID 84 (V): CA 62.339 62.339 61.616 0.723 RESID 84 (V): CB 32.851 32.851 32.658 0.193 RESID 84 (V): H 8.257 8.257 8.204 0.053 RESID 85 (E): N 127.655 127.655 125.790 1.865 RESID 85 (E): HA 4.284 4.284 3.851 0.433 RESID 85 (E): CA 56.754 56.754 56.441 0.313 RESID 85 (E): CB 30.559 30.559 29.117 1.442 RESID 85 (E): H 8.202 8.202 8.703 -0.501 RESID 86 (A): N 126.437 126.437 123.701 2.736 RESID 86 (A): HA 4.051 4.051 4.322 -0.271 RESID 86 (A): CA 52.148 52.148 52.137 0.011 RESID 86 (A): CB 19.460 19.460 19.718 -0.258 RESID 86 (A): H 8.323 8.323 8.242 0.081 RESID 87 (K): N 121.796 121.796 122.010 -0.214 RESID 87 (K): HA 4.347 4.347 3.982 0.365 RESID 87 (K): CA 56.297 56.297 58.647 -2.350 RESID 87 (K): CB 33.276 33.276 32.559 0.717 RESID 87 (K): H 8.333 8.333 8.429 -0.096 RESID 88 (L): N 125.576 125.576 119.903 5.673 RESID 88 (L): HA 3.907 3.907 4.159 -0.252 RESID 88 (L): CA 55.772 55.772 56.595 -0.823 RESID 88 (L): CB 42.472 42.472 42.181 0.291 RESID 88 (L): H 8.444 8.444 8.002 0.442 N HA C CA CB H RESID 2 (Q): 7.606 0.221 ----- 1.648 3.508 1.907 RESID 3 (H): 5.389 0.965 ----- -1.489 3.894 1.507 RESID 4 (A): 0.081 -0.284 ----- 1.528 0.062 -0.844 RESID 5 (S): -2.121 0.107 ----- 0.306 0.137 0.324 RESID 6 (V): 0.499 0.294 ----- -0.585 1.457 -0.248 RESID 7 (I): 1.361 0.412 ----- -0.596 1.141 0.941 RESID 8 (A): -0.176 -0.088 ----- 0.895 0.486 1.045 RESID 9 (Q): -3.620 -0.185 ----- 0.493 -0.891 -0.528 RESID 10 (F): -0.701 -0.214 ----- 0.607 -0.013 -1.424 RESID 11 (V): -2.500 0.855 ----- 1.535 -0.049 0.212 RESID 12 (V): -1.555 0.173 ----- -0.954 0.173 0.612 RESID 13 (E): -1.857 -0.260 ----- 0.167 0.141 0.040 RESID 14 (E): -4.853 -0.242 ----- -1.677 -0.265 0.062 RESID 15 (F): -3.985 0.549 ----- -2.323 1.339 0.003 RESID 16 (L): 1.034 0.245 ----- 0.333 1.621 -0.410 RESID 17 (P): ----- -0.021 ----- 0.549 0.075 ----- RESID 18 (D): -1.737 -0.151 ----- 0.693 -0.073 -0.146 RESID 19 (V): 2.043 -0.020 ----- 0.235 -0.754 0.426 RESID 20 (A): -0.610 -0.036 ----- 0.420 -1.029 0.309 RESID 21 (P): ----- -0.053 ----- 0.594 -0.390 ----- RESID 22 (A): -2.190 0.031 ----- 0.039 0.594 -0.198 RESID 23 (D): -0.273 0.068 ----- 0.509 0.723 -0.053 RESID 24 (V): 0.536 -0.342 ----- 0.924 -1.232 -0.467 RESID 25 (D): 2.391 -0.156 ----- 1.338 0.240 -0.194 RESID 26 (V): -3.774 0.143 ----- 1.602 -0.946 -0.116 RESID 27 (D): -2.540 0.387 ----- -0.097 1.192 0.503 RESID 28 (L): 2.704 -0.495 ----- 1.853 -0.811 0.004 RESID 29 (D): 1.352 0.143 ----- -0.656 0.021 0.130 RESID 30 (L): 6.434 -0.149 ----- -1.188 0.405 1.694 RESID 31 (V): 4.749 0.623 ----- -1.597 1.375 0.719 RESID 32 (D): 6.007 -0.014 ----- 0.717 0.617 0.887 RESID 33 (N): -4.775 0.123 ----- 0.126 -0.182 -0.053 RESID 34 (G): 0.920 ----- ----- 0.938 ----- -0.738 RESID 35 (V): 1.786 0.365 ----- 0.907 0.285 0.454 RESID 36 (I): -4.926 0.007 ----- -1.273 2.300 -0.356 RESID 37 (D): -0.740 -0.225 ----- -1.056 -1.759 0.159 RESID 38 (A): -3.131 -0.041 ----- 0.758 -0.375 -0.255 RESID 39 (L): -1.714 -0.001 ----- -0.138 0.304 -0.667 RESID 40 (G): 4.222 ----- ----- 0.863 ----- 0.588 RESID 41 (L): 0.089 -0.148 ----- 0.837 -0.302 -0.050 RESID 42 (L): -3.878 0.128 ----- -0.448 -0.871 -0.442 RESID 43 (K): 1.013 0.226 ----- -0.327 0.184 -0.632 RESID 44 (V): 0.632 -0.145 ----- ----- -0.078 0.392 RESID 45 (I): -0.516 -0.270 ----- 2.137 0.978 0.368 RESID 46 (A): -2.309 -0.235 ----- 0.294 -0.253 -0.218 RESID 47 (W): 0.937 -0.295 ----- 2.035 -1.330 0.017 RESID 48 (L): -2.175 0.577 ----- 0.378 0.743 1.117 RESID 49 (E): 1.882 0.079 ----- 0.831 0.549 -0.080 RESID 50 (D): -1.125 -0.205 ----- 1.018 1.605 -0.008 RESID 51 (R): -0.993 -0.272 ----- -2.060 -1.081 1.093 RESID 52 (F): -4.087 0.003 ----- -0.473 1.624 -0.357 RESID 53 (G): 0.814 ----- ----- 1.106 ----- -0.530 RESID 54 (I): 4.386 -0.548 ----- 1.363 -0.142 -0.561 RESID 55 (A): 6.185 -0.227 ----- 1.126 -1.058 0.225 RESID 56 (A): 1.007 0.199 ----- -1.288 0.478 -0.185 RESID 57 (D): -0.071 0.124 ----- -1.115 0.819 -0.132 RESID 58 (D): -0.588 0.187 ----- -0.867 0.163 0.182 RESID 59 (V): 5.704 -0.236 ----- 2.194 -2.143 0.212 RESID 60 (E): 0.493 -0.304 ----- 1.000 -0.912 -0.016 RESID 61 (L): -0.442 -0.230 ----- 0.639 -1.084 -0.354 RESID 62 (S): -0.602 -0.167 ----- 0.552 -0.529 -0.180 RESID 63 (P): ----- 0.076 ----- -0.305 0.231 ----- RESID 64 (E): -2.352 -0.241 ----- -0.251 -0.478 -0.199 RESID 65 (H): -4.058 0.066 ----- -0.306 0.292 -0.760 RESID 66 (F): -0.421 0.398 ----- -1.959 1.316 -0.454 RESID 67 (R): -6.935 0.148 ----- -0.677 1.297 -1.283 RESID 68 (S): -1.637 0.328 ----- -0.696 2.499 0.549 RESID 69 (I): -2.350 -0.077 ----- 1.577 -0.053 0.593 RESID 70 (R): -0.191 -0.037 ----- 0.818 1.200 0.986 RESID 71 (S): 2.201 0.004 ----- 0.787 0.490 1.065 RESID 72 (I): 2.671 0.025 ----- 1.411 0.694 0.905 RESID 73 (D): 1.735 -0.335 ----- 1.855 2.826 0.763 RESID 74 (A): -3.031 0.021 ----- 0.212 -0.577 0.247 RESID 75 (F): 1.152 0.045 ----- -0.902 -0.435 -0.189 RESID 76 (V): 1.873 -0.346 ----- -0.181 -0.177 0.633 RESID 77 (V): 1.579 -0.286 ----- 0.684 0.691 0.390 RESID 78 (G): -0.812 ----- ----- -0.305 ----- -0.587 RESID 79 (A): -1.474 0.253 ----- -1.296 1.063 0.134 RESID 80 (T): -1.683 0.257 ----- -1.781 1.112 -0.302 RESID 81 (T): 3.833 -0.162 ----- 1.835 0.058 -0.317 RESID 82 (P): ----- 0.095 ----- -0.334 0.351 ----- RESID 83 (P): ----- -0.021 ----- 0.793 -0.820 ----- RESID 84 (V): -0.512 -0.062 ----- 0.723 0.193 0.053 RESID 85 (E): 1.865 0.433 ----- 0.313 1.442 -0.501 RESID 86 (A): 2.736 -0.271 ----- 0.011 -0.258 0.081 RESID 87 (K): -0.214 0.365 ----- -2.350 0.717 -0.096 RESID 88 (L): 5.673 -0.252 ----- -0.823 0.291 0.442 DATA CS_STAT_INFO N RMS: 2.989 ppm Count: 83 Average Difference: -0.159 +/- 3.003 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 92 Average Difference: -0.037 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.098 ppm Count: 87 Average Difference: -0.160 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 1.132 ppm Count: 84 Average Difference: -0.322 +/- 1.092 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 83 Average Difference: -0.100 +/- 0.611 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.668 120.668 121.188 -0.520 RESID 1 (M): HA 4.484 4.484 4.180 0.304 RESID 1 (M): CA 55.257 55.257 57.268 -2.011 RESID 1 (M): CB 34.517 34.517 33.322 1.195 RESID 1 (M): H 8.313 8.313 8.434 -0.121 RESID 2 (Q): N 123.739 123.739 114.419 9.320 RESID 2 (Q): HA 4.030 4.030 3.677 0.353 RESID 2 (Q): CA 57.874 57.874 56.280 1.594 RESID 2 (Q): CB 29.938 29.938 26.998 2.940 RESID 2 (Q): H 9.455 9.455 8.267 1.188 RESID 3 (H): N 119.115 119.115 110.205 8.910 RESID 3 (H): HA 5.116 5.116 4.417 0.699 RESID 3 (H): CA 55.494 55.494 56.217 -0.723 RESID 3 (H): CB 31.015 31.015 27.484 3.531 RESID 3 (H): H 9.783 9.783 8.183 1.600 RESID 4 (A): N 122.648 122.648 122.212 0.436 RESID 4 (A): HA 3.903 3.903 4.134 -0.231 RESID 4 (A): CA 56.479 56.479 55.295 1.184 RESID 4 (A): CB 19.194 19.194 19.033 0.161 RESID 4 (A): H 7.551 7.551 8.044 -0.493 RESID 5 (S): N 112.599 112.599 114.300 -1.701 RESID 5 (S): HA 4.298 4.298 4.250 0.048 RESID 5 (S): CA 62.117 62.117 60.922 1.195 RESID 5 (S): CB 62.334 62.334 62.325 0.009 RESID 5 (S): H 8.736 8.736 8.261 0.475 RESID 6 (V): N 122.866 122.866 121.935 0.931 RESID 6 (V): HA 4.105 4.105 3.806 0.299 RESID 6 (V): CA 65.732 65.732 66.492 -0.760 RESID 6 (V): CB 32.737 32.737 31.505 1.232 RESID 6 (V): H 7.660 7.660 7.987 -0.327 RESID 7 (I): N 121.715 121.715 120.190 1.525 RESID 7 (I): HA 4.224 4.224 3.995 0.229 RESID 7 (I): CA 65.329 65.329 65.899 -0.570 RESID 7 (I): CB 38.693 38.693 37.495 1.198 RESID 7 (I): H 8.519 8.519 7.645 0.874 RESID 8 (A): N 121.373 121.373 121.324 0.049 RESID 8 (A): HA 3.895 3.895 4.021 -0.126 RESID 8 (A): CA 56.257 56.257 55.342 0.915 RESID 8 (A): CB 18.640 18.640 18.057 0.583 RESID 8 (A): H 8.940 8.940 7.950 0.990 RESID 9 (Q): N 115.076 115.076 119.117 -4.041 RESID 9 (Q): HA 3.870 3.870 3.996 -0.126 RESID 9 (Q): CA 59.192 59.192 58.889 0.303 RESID 9 (Q): CB 28.138 28.138 28.692 -0.554 RESID 9 (Q): H 7.729 7.729 8.251 -0.522 RESID 10 (F): N 120.207 120.207 119.513 0.694 RESID 10 (F): HA 4.085 4.085 3.913 0.172 RESID 10 (F): CA 60.893 60.893 61.931 -1.038 RESID 10 (F): CB 38.932 38.932 38.700 0.232 RESID 10 (F): H 7.301 7.301 8.248 -0.947 RESID 11 (V): N 117.569 117.569 116.706 0.863 RESID 11 (V): HA 3.307 3.307 4.097 -0.790 RESID 11 (V): CA 66.508 66.508 65.922 0.586 RESID 11 (V): CB 31.487 31.487 31.761 -0.274 RESID 11 (V): H 8.370 8.370 7.788 0.582 RESID 12 (V): N 117.909 117.909 120.590 -2.681 RESID 12 (V): HA 3.741 3.741 3.634 0.107 RESID 12 (V): CA 65.876 65.876 66.924 -1.048 RESID 12 (V): CB 31.312 31.312 31.459 -0.147 RESID 12 (V): H 8.294 8.294 7.975 0.319 RESID 13 (E): N 117.918 117.918 117.849 0.069 RESID 13 (E): HA 3.742 3.742 3.991 -0.249 RESID 13 (E): CA 59.307 59.307 58.241 1.066 RESID 13 (E): CB 29.489 29.489 29.172 0.317 RESID 13 (E): H 7.750 7.750 8.378 -0.628 RESID 14 (E): N 113.478 113.478 117.723 -4.245 RESID 14 (E): HA 3.778 3.778 4.140 -0.362 RESID 14 (E): CA 56.800 56.800 58.875 -2.075 RESID 14 (E): CB 29.643 29.643 30.199 -0.556 RESID 14 (E): H 7.603 7.603 7.968 -0.365 RESID 15 (F): N 114.193 114.193 114.302 -0.109 RESID 15 (F): HA 4.939 4.939 4.623 0.316 RESID 15 (F): CA 58.095 58.095 58.562 -0.467 RESID 15 (F): CB 42.095 42.095 42.385 -0.289 RESID 15 (F): H 7.908 7.908 7.501 0.407 RESID 16 (L): N 121.492 121.492 121.896 -0.404 RESID 16 (L): HA 4.967 4.967 4.821 0.146 RESID 16 (L): CA 52.377 52.377 52.210 0.167 RESID 16 (L): CB 44.733 44.733 43.392 1.341 RESID 16 (L): H 8.015 8.015 7.926 0.089 RESID 17 (P): HA 4.383 4.383 4.440 -0.057 RESID 17 (P): CA 64.858 64.858 63.809 1.049 RESID 17 (P): CB 31.829 31.829 31.830 -0.001 RESID 18 (D): N 116.508 116.508 118.215 -1.707 RESID 18 (D): HA 4.568 4.568 4.692 -0.124 RESID 18 (D): CA 54.688 54.688 54.046 0.642 RESID 18 (D): CB 40.626 40.626 40.569 0.057 RESID 18 (D): H 8.399 8.399 8.549 -0.150 RESID 19 (V): N 122.135 122.135 120.560 1.575 RESID 19 (V): HA 4.118 4.118 4.140 -0.022 RESID 19 (V): CA 61.293 61.293 60.609 0.684 RESID 19 (V): CB 33.582 33.582 33.134 0.448 RESID 19 (V): H 7.760 7.760 7.218 0.542 RESID 20 (A): N 129.301 129.301 130.814 -1.513 RESID 20 (A): HA 4.599 4.599 4.545 0.054 RESID 20 (A): CA 50.270 50.270 50.202 0.068 RESID 20 (A): CB 17.428 17.428 18.397 -0.969 RESID 20 (A): H 8.761 8.761 8.466 0.295 RESID 21 (P): HA 4.077 4.077 4.183 -0.106 RESID 21 (P): CA 66.203 66.203 65.532 0.671 RESID 21 (P): CB 31.408 31.408 31.829 -0.421 RESID 22 (A): N 116.106 116.106 118.358 -2.252 RESID 22 (A): HA 4.117 4.117 4.157 -0.040 RESID 22 (A): CA 53.996 53.996 54.039 -0.043 RESID 22 (A): CB 18.844 18.844 18.371 0.473 RESID 22 (A): H 8.064 8.064 8.001 0.063 RESID 23 (D): N 115.541 115.541 116.421 -0.880 RESID 23 (D): HA 4.677 4.677 4.578 0.099 RESID 23 (D): CA 54.336 54.336 53.652 0.684 RESID 23 (D): CB 41.353 41.353 40.431 0.922 RESID 23 (D): H 8.003 8.003 8.109 -0.106 RESID 24 (V): N 121.517 121.517 120.855 0.662 RESID 24 (V): HA 3.821 3.821 4.121 -0.300 RESID 24 (V): CA 62.345 62.345 62.061 0.284 RESID 24 (V): CB 31.733 31.733 33.111 -1.378 RESID 24 (V): H 7.069 7.069 7.463 -0.394 RESID 25 (D): N 129.329 129.329 126.249 3.080 RESID 25 (D): HA 4.574 4.574 4.768 -0.194 RESID 25 (D): CA 54.566 54.566 52.807 1.759 RESID 25 (D): CB 42.333 42.333 41.869 0.464 RESID 25 (D): H 8.474 8.474 8.669 -0.195 RESID 26 (V): N 121.920 121.920 121.168 0.752 RESID 26 (V): HA 4.108 4.108 4.074 0.034 RESID 26 (V): CA 64.518 64.518 63.456 1.062 RESID 26 (V): CB 31.198 31.198 31.347 -0.149 RESID 26 (V): H 8.591 8.591 8.685 -0.094 RESID 27 (D): N 116.286 116.286 119.748 -3.462 RESID 27 (D): HA 5.145 5.145 4.672 0.473 RESID 27 (D): CA 54.181 54.181 55.298 -1.117 RESID 27 (D): CB 42.575 42.575 41.091 1.484 RESID 27 (D): H 8.609 8.609 8.148 0.461 RESID 28 (L): N 125.116 125.116 121.898 3.218 RESID 28 (L): HA 4.011 4.011 4.511 -0.500 RESID 28 (L): CA 56.087 56.087 54.137 1.950 RESID 28 (L): CB 43.321 43.321 44.240 -0.919 RESID 28 (L): H 7.374 7.374 7.431 -0.057 RESID 29 (D): N 125.924 125.924 124.833 1.091 RESID 29 (D): HA 4.834 4.834 4.651 0.183 RESID 29 (D): CA 53.920 53.920 55.035 -1.115 RESID 29 (D): CB 41.379 41.379 41.417 -0.038 RESID 29 (D): H 8.699 8.699 8.629 0.070 RESID 30 (L): N 129.975 129.975 123.406 6.569 RESID 30 (L): HA 3.917 3.917 4.135 -0.218 RESID 30 (L): CA 56.388 56.388 57.509 -1.121 RESID 30 (L): CB 42.239 42.239 42.455 -0.216 RESID 30 (L): H 9.718 9.718 8.248 1.470 RESID 31 (V): N 121.212 121.212 117.625 3.587 RESID 31 (V): HA 4.193 4.193 3.669 0.524 RESID 31 (V): CA 64.433 64.433 65.772 -1.339 RESID 31 (V): CB 32.175 32.175 31.065 1.110 RESID 31 (V): H 8.163 8.163 7.788 0.375 RESID 32 (D): N 124.893 124.893 118.751 6.142 RESID 32 (D): HA 4.358 4.358 4.323 0.035 RESID 32 (D): CA 57.225 57.225 56.765 0.460 RESID 32 (D): CB 40.735 40.735 40.120 0.615 RESID 32 (D): H 9.385 9.385 8.738 0.647 RESID 33 (N): N 111.484 111.484 116.338 -4.854 RESID 33 (N): HA 4.720 4.720 4.600 0.120 RESID 33 (N): CA 53.886 53.886 53.672 0.214 RESID 33 (N): CB 39.006 39.006 39.056 -0.050 RESID 33 (N): H 7.396 7.396 7.651 -0.255 RESID 34 (G): N 106.957 106.957 105.783 1.174 RESID 34 (G): CA 46.607 46.607 45.803 0.804 RESID 34 (G): H 7.618 7.618 7.962 -0.344 RESID 35 (V): N 120.424 120.424 118.568 1.856 RESID 35 (V): HA 3.766 3.766 3.638 0.128 RESID 35 (V): CA 65.125 65.125 65.018 0.107 RESID 35 (V): CB 31.879 31.879 32.173 -0.294 RESID 35 (V): H 7.792 7.792 7.879 -0.087 RESID 36 (I): N 116.364 116.364 119.631 -3.267 RESID 36 (I): HA 3.737 3.737 3.976 -0.239 RESID 36 (I): CA 60.685 60.685 61.255 -0.570 RESID 36 (I): CB 38.807 38.807 38.101 0.706 RESID 36 (I): H 7.331 7.331 7.899 -0.568 RESID 37 (D): N 127.306 127.306 127.323 -0.017 RESID 37 (D): HA 4.664 4.664 4.715 -0.051 RESID 37 (D): CA 51.616 51.616 52.849 -1.233 RESID 37 (D): CB 41.209 41.209 42.655 -1.446 RESID 37 (D): H 7.874 7.874 8.118 -0.244 RESID 38 (A): N 120.352 120.352 122.602 -2.250 RESID 38 (A): HA 3.995 3.995 4.056 -0.061 RESID 38 (A): CA 56.292 56.292 55.388 0.904 RESID 38 (A): CB 18.312 18.312 18.615 -0.303 RESID 38 (A): H 8.244 8.244 8.313 -0.069 RESID 39 (L): N 117.438 117.438 119.350 -1.912 RESID 39 (L): HA 4.250 4.250 4.211 0.039 RESID 39 (L): CA 57.355 57.355 57.608 -0.253 RESID 39 (L): CB 41.236 41.236 41.027 0.209 RESID 39 (L): H 7.688 7.688 8.334 -0.646 RESID 40 (G): N 112.015 112.015 107.295 4.720 RESID 40 (G): CA 48.099 48.099 47.202 0.897 RESID 40 (G): H 8.732 8.732 8.265 0.467 RESID 41 (L): N 122.983 122.983 123.259 -0.276 RESID 41 (L): HA 3.851 3.851 4.052 -0.201 RESID 41 (L): CA 58.332 58.332 57.555 0.777 RESID 41 (L): CB 41.639 41.639 41.888 -0.249 RESID 41 (L): H 8.548 8.548 8.139 0.409 RESID 42 (L): N 116.076 116.076 120.038 -3.962 RESID 42 (L): HA 4.028 4.028 3.873 0.155 RESID 42 (L): CA 58.064 58.064 58.510 -0.446 RESID 42 (L): CB 40.940 40.940 41.783 -0.843 RESID 42 (L): H 7.168 7.168 7.645 -0.477 RESID 43 (K): N 119.831 119.831 118.906 0.925 RESID 43 (K): HA 4.284 4.284 4.031 0.253 RESID 43 (K): CA 59.644 59.644 60.008 -0.364 RESID 43 (K): CB 32.527 32.527 32.330 0.197 RESID 43 (K): H 7.640 7.640 8.274 -0.634 RESID 44 (V): N 121.046 121.046 120.435 0.611 RESID 44 (V): HA 3.949 3.949 3.972 -0.023 RESID 44 (V): CB 31.643 31.643 31.646 -0.003 RESID 44 (V): H 8.269 8.269 7.801 0.468 RESID 45 (I): N 119.333 119.333 120.014 -0.681 RESID 45 (I): HA 3.404 3.404 3.572 -0.168 RESID 45 (I): CA 66.148 66.148 63.769 2.379 RESID 45 (I): CB 38.277 38.277 37.181 1.096 RESID 45 (I): H 8.145 8.145 7.726 0.419 RESID 46 (A): N 121.213 121.213 123.174 -1.961 RESID 46 (A): HA 4.257 4.257 4.024 0.233 RESID 46 (A): CA 55.164 55.164 55.338 -0.174 RESID 46 (A): CB 18.368 18.368 18.534 -0.166 RESID 46 (A): H 7.792 7.792 7.989 -0.197 RESID 47 (W): N 121.416 121.416 120.210 1.206 RESID 47 (W): HA 4.234 4.234 4.465 -0.231 RESID 47 (W): CA 61.670 61.670 59.690 1.980 RESID 47 (W): CB 28.239 28.239 29.392 -1.153 RESID 47 (W): H 8.093 8.093 7.971 0.122 RESID 48 (L): N 118.963 118.963 120.877 -1.914 RESID 48 (L): HA 3.586 3.586 2.736 0.850 RESID 48 (L): CA 58.195 58.195 57.622 0.573 RESID 48 (L): CB 42.251 42.251 41.053 1.198 RESID 48 (L): H 8.693 8.693 7.310 1.383 RESID 49 (E): N 119.131 119.131 117.024 2.107 RESID 49 (E): HA 4.050 4.050 3.904 0.146 RESID 49 (E): CA 59.862 59.862 59.101 0.761 RESID 49 (E): CB 29.586 29.586 28.954 0.632 RESID 49 (E): H 7.771 7.771 7.571 0.200 RESID 50 (D): N 119.941 119.941 120.313 -0.372 RESID 50 (D): HA 4.237 4.237 4.430 -0.193 RESID 50 (D): CA 57.355 57.355 57.065 0.290 RESID 50 (D): CB 42.383 42.383 40.930 1.453 RESID 50 (D): H 7.697 7.697 7.660 0.037 RESID 51 (R): N 116.911 116.911 119.812 -2.901 RESID 51 (R): HA 3.736 3.736 4.157 -0.421 RESID 51 (R): CA 56.364 56.364 58.684 -2.320 RESID 51 (R): CB 29.315 29.315 30.030 -0.715 RESID 51 (R): H 8.881 8.881 8.104 0.777 RESID 52 (F): N 112.328 112.328 116.485 -4.157 RESID 52 (F): HA 4.675 4.675 4.633 0.042 RESID 52 (F): CA 57.413 57.413 57.950 -0.537 RESID 52 (F): CB 40.892 40.892 39.128 1.764 RESID 52 (F): H 7.284 7.284 7.759 -0.475 RESID 53 (G): N 109.826 109.826 108.606 1.220 RESID 53 (G): CA 46.801 46.801 45.510 1.291 RESID 53 (G): H 7.427 7.427 7.693 -0.266 RESID 54 (I): N 119.127 119.127 114.510 4.617 RESID 54 (I): HA 3.951 3.951 4.531 -0.580 RESID 54 (I): CA 60.685 60.685 59.126 1.559 RESID 54 (I): CB 39.490 39.490 40.033 -0.543 RESID 54 (I): H 6.876 6.876 7.721 -0.845 RESID 55 (A): N 129.823 129.823 124.542 5.281 RESID 55 (A): HA 4.414 4.414 4.612 -0.198 RESID 55 (A): CA 51.610 51.610 50.343 1.267 RESID 55 (A): CB 19.262 19.262 20.827 -1.565 RESID 55 (A): H 8.499 8.499 8.378 0.121 RESID 56 (A): N 126.300 126.300 125.735 0.565 RESID 56 (A): HA 4.269 4.269 4.145 0.124 RESID 56 (A): CA 53.474 53.474 54.413 -0.939 RESID 56 (A): CB 19.244 19.244 18.505 0.739 RESID 56 (A): H 8.641 8.641 8.760 -0.119 RESID 57 (D): N 116.395 116.395 116.602 -0.207 RESID 57 (D): HA 4.479 4.479 4.384 0.095 RESID 57 (D): CA 55.226 55.226 56.295 -1.069 RESID 57 (D): CB 40.922 40.922 40.200 0.722 RESID 57 (D): H 8.337 8.337 8.507 -0.170 RESID 58 (D): N 118.557 118.557 118.835 -0.278 RESID 58 (D): HA 4.636 4.636 4.485 0.151 RESID 58 (D): CA 55.144 55.144 55.808 -0.664 RESID 58 (D): CB 41.504 41.504 41.375 0.129 RESID 58 (D): H 8.027 8.027 7.896 0.131 RESID 59 (V): N 118.898 118.898 118.657 0.241 RESID 59 (V): HA 4.176 4.176 4.236 -0.060 RESID 59 (V): CA 62.300 62.300 61.442 0.858 RESID 59 (V): CB 33.078 33.078 34.469 -1.391 RESID 59 (V): H 7.716 7.716 7.144 0.572 RESID 60 (E): N 122.888 122.888 125.572 -2.684 RESID 60 (E): HA 4.284 4.284 4.497 -0.213 RESID 60 (E): CA 56.546 56.546 55.416 1.130 RESID 60 (E): CB 29.782 29.782 31.208 -1.426 RESID 60 (E): H 8.367 8.367 8.401 -0.034 RESID 61 (L): N 124.827 124.827 124.851 -0.024 RESID 61 (L): HA 4.358 4.358 4.377 -0.019 RESID 61 (L): CA 54.816 54.816 54.168 0.648 RESID 61 (L): CB 41.937 41.937 42.654 -0.717 RESID 61 (L): H 8.198 8.198 8.445 -0.247 RESID 62 (S): N 118.715 118.715 117.457 1.258 RESID 62 (S): HA 4.809 4.809 4.918 -0.109 RESID 62 (S): CA 55.732 55.732 55.085 0.647 RESID 62 (S): CB 64.017 64.017 64.609 -0.592 RESID 62 (S): H 8.137 8.137 8.171 -0.034 RESID 63 (P): HA 4.253 4.253 4.186 0.067 RESID 63 (P): CA 64.896 64.896 65.339 -0.443 RESID 63 (P): CB 32.052 32.052 31.810 0.242 RESID 64 (E): N 116.554 116.554 118.700 -2.146 RESID 64 (E): HA 3.873 3.873 4.193 -0.320 RESID 64 (E): CA 58.719 58.719 58.791 -0.072 RESID 64 (E): CB 28.681 28.681 29.288 -0.607 RESID 64 (E): H 8.316 8.316 8.971 -0.655 RESID 65 (H): N 115.487 115.487 118.956 -3.469 RESID 65 (H): HA 4.280 4.280 4.182 0.098 RESID 65 (H): CA 57.652 57.652 57.955 -0.303 RESID 65 (H): CB 29.882 29.882 29.328 0.554 RESID 65 (H): H 7.274 7.274 8.571 -1.297 RESID 66 (F): N 116.127 116.127 116.791 -0.664 RESID 66 (F): HA 4.766 4.766 4.701 0.065 RESID 66 (F): CA 55.782 55.782 57.339 -1.557 RESID 66 (F): CB 38.908 38.908 37.887 1.021 RESID 66 (F): H 7.239 7.239 7.735 -0.496 RESID 67 (R): N 112.468 112.468 119.743 -7.275 RESID 67 (R): HA 4.085 4.085 3.992 0.093 RESID 67 (R): CA 58.287 58.287 59.106 -0.819 RESID 67 (R): CB 31.760 31.760 30.518 1.242 RESID 67 (R): H 6.628 6.628 7.861 -1.233 RESID 68 (S): N 109.305 109.305 109.501 -0.196 RESID 68 (S): HA 4.980 4.980 4.791 0.189 RESID 68 (S): CA 55.785 55.785 57.042 -1.257 RESID 68 (S): CB 67.691 67.691 66.109 1.581 RESID 68 (S): H 8.145 8.145 7.301 0.844 RESID 69 (I): N 122.602 122.602 123.582 -0.980 RESID 69 (I): HA 3.676 3.676 3.745 -0.069 RESID 69 (I): CA 66.754 66.754 66.025 0.729 RESID 69 (I): CB 37.296 37.296 37.664 -0.368 RESID 69 (I): H 9.775 9.775 9.141 0.634 RESID 70 (R): N 118.764 118.764 118.707 0.057 RESID 70 (R): HA 3.955 3.955 3.926 0.029 RESID 70 (R): CA 60.533 60.533 59.360 1.173 RESID 70 (R): CB 30.418 30.418 29.202 1.216 RESID 70 (R): H 8.910 8.910 8.391 0.519 RESID 71 (S): N 117.670 117.670 115.918 1.752 RESID 71 (S): HA 4.330 4.330 4.216 0.114 RESID 71 (S): CA 62.287 62.287 60.899 1.388 RESID 71 (S): CB 63.278 63.278 62.499 0.779 RESID 71 (S): H 8.518 8.518 7.621 0.897 RESID 72 (I): N 127.447 127.447 123.001 4.446 RESID 72 (I): HA 3.910 3.910 3.164 0.746 RESID 72 (I): CA 66.811 66.811 65.746 1.065 RESID 72 (I): CB 38.398 38.398 37.467 0.931 RESID 72 (I): H 8.762 8.762 7.775 0.987 RESID 73 (D): N 121.636 121.636 120.039 1.597 RESID 73 (D): HA 4.013 4.013 4.282 -0.269 RESID 73 (D): CA 59.148 59.148 57.309 1.839 RESID 73 (D): CB 43.540 43.540 40.622 2.918 RESID 73 (D): H 8.677 8.677 7.891 0.786 RESID 74 (A): N 118.793 118.793 121.923 -3.130 RESID 74 (A): HA 4.044 4.044 3.975 0.069 RESID 74 (A): CA 55.321 55.321 55.150 0.171 RESID 74 (A): CB 17.945 17.945 18.523 -0.578 RESID 74 (A): H 8.005 8.005 7.879 0.126 RESID 75 (F): N 121.235 121.235 120.103 1.132 RESID 75 (F): HA 4.038 4.038 4.055 -0.017 RESID 75 (F): CA 61.015 61.015 61.936 -0.921 RESID 75 (F): CB 38.837 38.837 39.454 -0.617 RESID 75 (F): H 8.353 8.353 8.614 -0.261 RESID 76 (V): N 120.866 120.866 119.265 1.601 RESID 76 (V): HA 2.943 2.943 3.349 -0.406 RESID 76 (V): CA 66.901 66.901 66.854 0.047 RESID 76 (V): CB 31.247 31.247 31.180 0.067 RESID 76 (V): H 8.544 8.544 8.310 0.234 RESID 77 (V): N 121.408 121.408 119.503 1.905 RESID 77 (V): HA 3.495 3.495 3.758 -0.263 RESID 77 (V): CA 66.833 66.833 66.835 -0.002 RESID 77 (V): CB 31.930 31.930 31.736 0.194 RESID 77 (V): H 8.708 8.708 8.324 0.384 RESID 78 (G): N 106.402 106.402 106.335 0.067 RESID 78 (G): CA 46.840 46.840 46.730 0.110 RESID 78 (G): H 7.945 7.945 8.488 -0.543 RESID 79 (A): N 121.146 121.146 122.601 -1.455 RESID 79 (A): HA 4.207 4.207 3.892 0.315 RESID 79 (A): CA 52.929 52.929 54.103 -1.174 RESID 79 (A): CB 19.261 19.261 18.384 0.877 RESID 79 (A): H 7.639 7.639 7.676 -0.037 RESID 80 (T): N 107.668 107.668 108.915 -1.247 RESID 80 (T): HA 4.443 4.443 4.186 0.257 RESID 80 (T): CA 61.406 61.406 63.408 -2.002 RESID 80 (T): CB 70.767 70.767 69.626 1.141 RESID 80 (T): H 7.449 7.449 7.562 -0.113 RESID 81 (T): N 119.953 119.953 116.073 3.880 RESID 81 (T): HA 4.665 4.665 4.798 -0.133 RESID 81 (T): CA 60.412 60.412 58.613 1.799 RESID 81 (T): CB 70.113 70.113 70.117 -0.004 RESID 81 (T): H 7.685 7.685 7.585 0.100 RESID 82 (P): HA 4.689 4.689 4.508 0.181 RESID 82 (P): CA 61.688 61.688 62.524 -0.836 RESID 82 (P): CB 30.969 30.969 30.697 0.272 RESID 83 (P): HA 4.481 4.481 4.346 0.135 RESID 83 (P): CA 62.931 62.931 62.720 0.211 RESID 83 (P): CB 32.193 32.193 32.526 -0.333 RESID 84 (V): N 120.691 120.691 122.446 -1.755 RESID 84 (V): HA 4.093 4.093 4.106 -0.013 RESID 84 (V): CA 62.339 62.339 62.107 0.232 RESID 84 (V): CB 32.851 32.851 32.962 -0.111 RESID 84 (V): H 8.257 8.257 8.064 0.193 RESID 85 (E): N 127.655 127.655 122.866 4.789 RESID 85 (E): HA 4.284 4.284 3.806 0.478 RESID 85 (E): CA 56.754 56.754 56.389 0.365 RESID 85 (E): CB 30.559 30.559 28.181 2.378 RESID 85 (E): H 8.202 8.202 8.693 -0.491 RESID 86 (A): N 126.437 126.437 122.121 4.316 RESID 86 (A): HA 4.051 4.051 4.102 -0.051 RESID 86 (A): CA 52.148 52.148 52.711 -0.563 RESID 86 (A): CB 19.460 19.460 19.789 -0.329 RESID 86 (A): H 8.323 8.323 8.246 0.077 RESID 87 (K): N 121.796 121.796 121.357 0.439 RESID 87 (K): HA 4.347 4.347 4.018 0.329 RESID 87 (K): CA 56.297 56.297 58.165 -1.868 RESID 87 (K): CB 33.276 33.276 32.418 0.858 RESID 87 (K): H 8.333 8.333 8.434 -0.101 RESID 88 (L): N 125.576 125.576 120.461 5.115 RESID 88 (L): HA 3.907 3.907 4.362 -0.455 RESID 88 (L): CA 55.772 55.772 54.417 1.355 RESID 88 (L): CB 42.472 42.472 42.375 0.097 RESID 88 (L): H 8.444 8.444 7.745 0.699 N HA C CA CB H RESID 2 (Q): 9.320 0.353 ----- 1.594 2.940 1.188 RESID 3 (H): 8.910 0.699 ----- -0.723 3.531 1.600 RESID 4 (A): 0.436 -0.231 ----- 1.184 0.161 -0.493 RESID 5 (S): -1.701 0.048 ----- 1.195 0.009 0.475 RESID 6 (V): 0.931 0.299 ----- -0.760 1.232 -0.327 RESID 7 (I): 1.525 0.229 ----- -0.570 1.198 0.874 RESID 8 (A): 0.049 -0.126 ----- 0.915 0.583 0.990 RESID 9 (Q): -4.041 -0.126 ----- 0.303 -0.554 -0.522 RESID 10 (F): 0.694 0.172 ----- -1.038 0.232 -0.947 RESID 11 (V): 0.863 -0.790 ----- 0.586 -0.274 0.582 RESID 12 (V): -2.681 0.107 ----- -1.048 -0.147 0.319 RESID 13 (E): 0.069 -0.249 ----- 1.066 0.317 -0.628 RESID 14 (E): -4.245 -0.362 ----- -2.075 -0.556 -0.365 RESID 15 (F): -0.109 0.316 ----- -0.467 -0.289 0.407 RESID 16 (L): -0.404 0.146 ----- 0.167 1.341 0.089 RESID 17 (P): ----- -0.057 ----- 1.049 -0.001 ----- RESID 18 (D): -1.707 -0.124 ----- 0.642 0.057 -0.150 RESID 19 (V): 1.575 -0.022 ----- 0.684 0.448 0.542 RESID 20 (A): -1.513 0.054 ----- 0.068 -0.969 0.295 RESID 21 (P): ----- -0.106 ----- 0.671 -0.421 ----- RESID 22 (A): -2.252 -0.040 ----- -0.043 0.473 0.063 RESID 23 (D): -0.880 0.099 ----- 0.684 0.922 -0.106 RESID 24 (V): 0.662 -0.300 ----- 0.284 -1.378 -0.394 RESID 25 (D): 3.080 -0.194 ----- 1.759 0.464 -0.195 RESID 26 (V): 0.752 0.034 ----- 1.062 -0.149 -0.094 RESID 27 (D): -3.462 0.473 ----- -1.117 1.484 0.461 RESID 28 (L): 3.218 -0.500 ----- 1.950 -0.919 -0.057 RESID 29 (D): 1.091 0.183 ----- -1.115 -0.038 0.070 RESID 30 (L): 6.569 -0.218 ----- -1.121 -0.216 1.470 RESID 31 (V): 3.587 0.524 ----- -1.339 1.110 0.375 RESID 32 (D): 6.142 0.035 ----- 0.460 0.615 0.647 RESID 33 (N): -4.854 0.120 ----- 0.214 -0.050 -0.255 RESID 34 (G): 1.174 ----- ----- 0.804 ----- -0.344 RESID 35 (V): 1.856 0.128 ----- 0.107 -0.294 -0.087 RESID 36 (I): -3.267 -0.239 ----- -0.570 0.706 -0.568 RESID 37 (D): -0.017 -0.051 ----- -1.233 -1.446 -0.244 RESID 38 (A): -2.250 -0.061 ----- 0.904 -0.303 -0.069 RESID 39 (L): -1.912 0.039 ----- -0.253 0.209 -0.646 RESID 40 (G): 4.720 ----- ----- 0.897 ----- 0.467 RESID 41 (L): -0.276 -0.201 ----- 0.777 -0.249 0.409 RESID 42 (L): -3.962 0.155 ----- -0.446 -0.843 -0.477 RESID 43 (K): 0.925 0.253 ----- -0.364 0.197 -0.634 RESID 44 (V): 0.611 -0.023 ----- ----- -0.003 0.468 RESID 45 (I): -0.681 -0.168 ----- 2.379 1.096 0.419 RESID 46 (A): -1.961 0.233 ----- -0.174 -0.166 -0.197 RESID 47 (W): 1.206 -0.231 ----- 1.980 -1.153 0.122 RESID 48 (L): -1.914 0.850 ----- 0.573 1.198 1.383 RESID 49 (E): 2.107 0.146 ----- 0.761 0.632 0.200 RESID 50 (D): -0.372 -0.193 ----- 0.290 1.453 0.037 RESID 51 (R): -2.901 -0.421 ----- -2.320 -0.715 0.777 RESID 52 (F): -4.157 0.042 ----- -0.537 1.764 -0.475 RESID 53 (G): 1.220 ----- ----- 1.291 ----- -0.266 RESID 54 (I): 4.617 -0.580 ----- 1.559 -0.543 -0.845 RESID 55 (A): 5.281 -0.198 ----- 1.267 -1.565 0.121 RESID 56 (A): 0.565 0.124 ----- -0.939 0.739 -0.119 RESID 57 (D): -0.207 0.095 ----- -1.069 0.722 -0.170 RESID 58 (D): -0.278 0.151 ----- -0.664 0.129 0.131 RESID 59 (V): 0.241 -0.060 ----- 0.858 -1.391 0.572 RESID 60 (E): -2.684 -0.213 ----- 1.130 -1.426 -0.034 RESID 61 (L): -0.024 -0.019 ----- 0.648 -0.717 -0.247 RESID 62 (S): 1.258 -0.109 ----- 0.647 -0.592 -0.034 RESID 63 (P): ----- 0.067 ----- -0.443 0.242 ----- RESID 64 (E): -2.146 -0.320 ----- -0.072 -0.607 -0.655 RESID 65 (H): -3.469 0.098 ----- -0.303 0.554 -1.297 RESID 66 (F): -0.664 0.065 ----- -1.557 1.021 -0.496 RESID 67 (R): -7.275 0.093 ----- -0.819 1.242 -1.233 RESID 68 (S): -0.196 0.189 ----- -1.257 1.581 0.844 RESID 69 (I): -0.980 -0.069 ----- 0.729 -0.368 0.634 RESID 70 (R): 0.057 0.029 ----- 1.173 1.216 0.519 RESID 71 (S): 1.752 0.114 ----- 1.388 0.779 0.897 RESID 72 (I): 4.446 0.746 ----- 1.065 0.931 0.987 RESID 73 (D): 1.597 -0.269 ----- 1.839 2.918 0.786 RESID 74 (A): -3.130 0.069 ----- 0.171 -0.578 0.126 RESID 75 (F): 1.132 -0.017 ----- -0.921 -0.617 -0.261 RESID 76 (V): 1.601 -0.406 ----- 0.047 0.067 0.234 RESID 77 (V): 1.905 -0.263 ----- -0.002 0.194 0.384 RESID 78 (G): 0.067 ----- ----- 0.110 ----- -0.543 RESID 79 (A): -1.455 0.315 ----- -1.174 0.877 -0.037 RESID 80 (T): -1.247 0.257 ----- -2.002 1.141 -0.113 RESID 81 (T): 3.880 -0.133 ----- 1.799 -0.004 0.100 RESID 82 (P): ----- 0.181 ----- -0.836 0.272 ----- RESID 83 (P): ----- 0.135 ----- 0.211 -0.333 ----- RESID 84 (V): -1.755 -0.013 ----- 0.232 -0.111 0.193 RESID 85 (E): 4.789 0.478 ----- 0.365 2.378 -0.491 RESID 86 (A): 4.316 -0.051 ----- -0.563 -0.329 0.077 RESID 87 (K): 0.439 0.329 ----- -1.868 0.858 -0.101 RESID 88 (L): 5.115 -0.455 ----- 1.355 0.097 0.699 DATA CS_STAT_INFO N RMS: 3.000 ppm Count: 83 Average Difference: -0.347 +/- 2.998 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 92 Average Difference: -0.015 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.065 ppm Count: 87 Average Difference: -0.116 +/- 1.064 ppm DATA CS_STAT_INFO CB RMS: 1.019 ppm Count: 84 Average Difference: -0.276 +/- 0.987 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 83 Average Difference: -0.081 +/- 0.576 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.668 120.668 114.646 6.022 RESID 1 (M): HA 4.484 4.484 4.345 0.140 RESID 1 (M): CA 55.257 55.257 56.903 -1.646 RESID 1 (M): CB 34.517 34.517 33.178 1.339 RESID 1 (M): H 8.313 8.313 7.745 0.568 RESID 2 (Q): N 123.739 123.739 113.773 9.966 RESID 2 (Q): HA 4.030 4.030 3.667 0.363 RESID 2 (Q): CA 57.874 57.874 56.274 1.600 RESID 2 (Q): CB 29.938 29.938 26.970 2.968 RESID 2 (Q): H 9.455 9.455 7.588 1.867 RESID 3 (H): N 119.115 119.115 109.545 9.570 RESID 3 (H): HA 5.116 5.116 4.382 0.734 RESID 3 (H): CA 55.494 55.494 56.340 -0.846 RESID 3 (H): CB 31.015 31.015 27.242 3.772 RESID 3 (H): H 9.783 9.783 8.159 1.624 RESID 4 (A): N 122.648 122.648 122.966 -0.318 RESID 4 (A): HA 3.903 3.903 4.148 -0.245 RESID 4 (A): CA 56.479 56.479 55.389 1.090 RESID 4 (A): CB 19.194 19.194 19.242 -0.048 RESID 4 (A): H 7.551 7.551 8.116 -0.565 RESID 5 (S): N 112.599 112.599 114.146 -1.547 RESID 5 (S): HA 4.298 4.298 4.249 0.049 RESID 5 (S): CA 62.117 62.117 61.158 0.959 RESID 5 (S): CB 62.334 62.334 61.906 0.428 RESID 5 (S): H 8.736 8.736 8.398 0.338 RESID 6 (V): N 122.866 122.866 123.973 -1.107 RESID 6 (V): HA 4.105 4.105 3.833 0.272 RESID 6 (V): CA 65.732 65.732 65.832 -0.099 RESID 6 (V): CB 32.737 32.737 31.634 1.103 RESID 6 (V): H 7.660 7.660 7.792 -0.132 RESID 7 (I): N 121.715 121.715 120.173 1.542 RESID 7 (I): HA 4.224 4.224 4.118 0.106 RESID 7 (I): CA 65.329 65.329 66.029 -0.701 RESID 7 (I): CB 38.693 38.693 37.560 1.133 RESID 7 (I): H 8.519 8.519 7.713 0.806 RESID 8 (A): N 121.373 121.373 121.377 -0.004 RESID 8 (A): HA 3.895 3.895 4.010 -0.115 RESID 8 (A): CA 56.257 56.257 55.300 0.957 RESID 8 (A): CB 18.640 18.640 18.000 0.640 RESID 8 (A): H 8.940 8.940 7.894 1.046 RESID 9 (Q): N 115.076 115.076 119.250 -4.174 RESID 9 (Q): HA 3.870 3.870 3.897 -0.027 RESID 9 (Q): CA 59.192 59.192 58.959 0.233 RESID 9 (Q): CB 28.138 28.138 28.576 -0.438 RESID 9 (Q): H 7.729 7.729 7.881 -0.152 RESID 10 (F): N 120.207 120.207 118.118 2.089 RESID 10 (F): HA 4.085 4.085 3.847 0.238 RESID 10 (F): CA 60.893 60.893 61.356 -0.463 RESID 10 (F): CB 38.932 38.932 37.724 1.208 RESID 10 (F): H 7.301 7.301 7.787 -0.486 RESID 11 (V): N 117.569 117.569 119.387 -1.818 RESID 11 (V): HA 3.307 3.307 3.760 -0.453 RESID 11 (V): CA 66.508 66.508 66.763 -0.255 RESID 11 (V): CB 31.487 31.487 31.763 -0.276 RESID 11 (V): H 8.370 8.370 7.618 0.752 RESID 12 (V): N 117.909 117.909 116.154 1.755 RESID 12 (V): HA 3.741 3.741 3.668 0.073 RESID 12 (V): CA 65.876 65.876 66.756 -0.880 RESID 12 (V): CB 31.312 31.312 31.629 -0.317 RESID 12 (V): H 8.294 8.294 7.592 0.702 RESID 13 (E): N 117.918 117.918 118.767 -0.849 RESID 13 (E): HA 3.742 3.742 3.903 -0.161 RESID 13 (E): CA 59.307 59.307 58.636 0.671 RESID 13 (E): CB 29.489 29.489 28.909 0.581 RESID 13 (E): H 7.750 7.750 8.054 -0.304 RESID 14 (E): N 113.478 113.478 117.602 -4.124 RESID 14 (E): HA 3.778 3.778 4.136 -0.358 RESID 14 (E): CA 56.800 56.800 58.861 -2.061 RESID 14 (E): CB 29.643 29.643 30.201 -0.558 RESID 14 (E): H 7.603 7.603 7.901 -0.298 RESID 15 (F): N 114.193 114.193 114.246 -0.053 RESID 15 (F): HA 4.939 4.939 4.631 0.308 RESID 15 (F): CA 58.095 58.095 58.581 -0.486 RESID 15 (F): CB 42.095 42.095 42.366 -0.271 RESID 15 (F): H 7.908 7.908 7.591 0.317 RESID 16 (L): N 121.492 121.492 122.118 -0.626 RESID 16 (L): HA 4.967 4.967 4.840 0.127 RESID 16 (L): CA 52.377 52.377 52.273 0.104 RESID 16 (L): CB 44.733 44.733 43.601 1.132 RESID 16 (L): H 8.015 8.015 8.203 -0.188 RESID 17 (P): HA 4.383 4.383 4.377 0.006 RESID 17 (P): CA 64.858 64.858 63.970 0.888 RESID 17 (P): CB 31.829 31.829 31.819 0.010 RESID 18 (D): N 116.508 116.508 118.162 -1.654 RESID 18 (D): HA 4.568 4.568 4.725 -0.157 RESID 18 (D): CA 54.688 54.688 53.844 0.844 RESID 18 (D): CB 40.626 40.626 40.340 0.286 RESID 18 (D): H 8.399 8.399 8.545 -0.146 RESID 19 (V): N 122.135 122.135 120.525 1.610 RESID 19 (V): HA 4.118 4.118 4.089 0.029 RESID 19 (V): CA 61.293 61.293 61.321 -0.028 RESID 19 (V): CB 33.582 33.582 33.923 -0.341 RESID 19 (V): H 7.760 7.760 7.202 0.558 RESID 20 (A): N 129.301 129.301 130.504 -1.203 RESID 20 (A): HA 4.599 4.599 4.601 -0.002 RESID 20 (A): CA 50.270 50.270 49.912 0.358 RESID 20 (A): CB 17.428 17.428 18.432 -1.004 RESID 20 (A): H 8.761 8.761 8.488 0.273 RESID 21 (P): HA 4.077 4.077 4.164 -0.087 RESID 21 (P): CA 66.203 66.203 65.555 0.648 RESID 21 (P): CB 31.408 31.408 31.811 -0.403 RESID 22 (A): N 116.106 116.106 118.508 -2.402 RESID 22 (A): HA 4.117 4.117 4.152 -0.035 RESID 22 (A): CA 53.996 53.996 54.087 -0.092 RESID 22 (A): CB 18.844 18.844 18.412 0.432 RESID 22 (A): H 8.064 8.064 7.994 0.070 RESID 23 (D): N 115.541 115.541 116.379 -0.838 RESID 23 (D): HA 4.677 4.677 4.578 0.099 RESID 23 (D): CA 54.336 54.336 53.815 0.521 RESID 23 (D): CB 41.353 41.353 40.395 0.959 RESID 23 (D): H 8.003 8.003 8.089 -0.086 RESID 24 (V): N 121.517 121.517 120.589 0.928 RESID 24 (V): HA 3.821 3.821 4.148 -0.327 RESID 24 (V): CA 62.345 62.345 61.423 0.922 RESID 24 (V): CB 31.733 31.733 33.249 -1.516 RESID 24 (V): H 7.069 7.069 7.456 -0.387 RESID 25 (D): N 129.329 129.329 126.038 3.291 RESID 25 (D): HA 4.574 4.574 4.764 -0.190 RESID 25 (D): CA 54.566 54.566 53.049 1.517 RESID 25 (D): CB 42.333 42.333 41.661 0.672 RESID 25 (D): H 8.474 8.474 8.656 -0.182 RESID 26 (V): N 121.920 121.920 121.262 0.658 RESID 26 (V): HA 4.108 4.108 4.095 0.013 RESID 26 (V): CA 64.518 64.518 63.125 1.393 RESID 26 (V): CB 31.198 31.198 31.696 -0.498 RESID 26 (V): H 8.591 8.591 8.608 -0.017 RESID 27 (D): N 116.286 116.286 119.104 -2.818 RESID 27 (D): HA 5.145 5.145 4.627 0.518 RESID 27 (D): CA 54.181 54.181 55.341 -1.160 RESID 27 (D): CB 42.575 42.575 41.203 1.372 RESID 27 (D): H 8.609 8.609 8.201 0.408 RESID 28 (L): N 125.116 125.116 122.277 2.839 RESID 28 (L): HA 4.011 4.011 4.513 -0.502 RESID 28 (L): CA 56.087 56.087 54.266 1.821 RESID 28 (L): CB 43.321 43.321 44.007 -0.686 RESID 28 (L): H 7.374 7.374 7.364 0.010 RESID 29 (D): N 125.924 125.924 125.171 0.753 RESID 29 (D): HA 4.834 4.834 4.644 0.190 RESID 29 (D): CA 53.920 53.920 54.891 -0.971 RESID 29 (D): CB 41.379 41.379 41.357 0.022 RESID 29 (D): H 8.699 8.699 8.563 0.136 RESID 30 (L): N 129.975 129.975 125.168 4.807 RESID 30 (L): HA 3.917 3.917 4.164 -0.247 RESID 30 (L): CA 56.388 56.388 57.236 -0.848 RESID 30 (L): CB 42.239 42.239 42.579 -0.340 RESID 30 (L): H 9.718 9.718 8.452 1.266 RESID 31 (V): N 121.212 121.212 117.585 3.627 RESID 31 (V): HA 4.193 4.193 3.619 0.574 RESID 31 (V): CA 64.433 64.433 66.538 -2.105 RESID 31 (V): CB 32.175 32.175 31.688 0.487 RESID 31 (V): H 8.163 8.163 7.647 0.516 RESID 32 (D): N 124.893 124.893 118.913 5.980 RESID 32 (D): HA 4.358 4.358 4.342 0.016 RESID 32 (D): CA 57.225 57.225 56.615 0.610 RESID 32 (D): CB 40.735 40.735 40.619 0.116 RESID 32 (D): H 9.385 9.385 8.709 0.676 RESID 33 (N): N 111.484 111.484 116.674 -5.190 RESID 33 (N): HA 4.720 4.720 4.555 0.165 RESID 33 (N): CA 53.886 53.886 53.940 -0.054 RESID 33 (N): CB 39.006 39.006 39.219 -0.213 RESID 33 (N): H 7.396 7.396 7.660 -0.264 RESID 34 (G): N 106.957 106.957 105.908 1.049 RESID 34 (G): CA 46.607 46.607 45.755 0.852 RESID 34 (G): H 7.618 7.618 7.857 -0.239 RESID 35 (V): N 120.424 120.424 118.181 2.243 RESID 35 (V): HA 3.766 3.766 3.582 0.184 RESID 35 (V): CA 65.125 65.125 65.239 -0.114 RESID 35 (V): CB 31.879 31.879 32.027 -0.148 RESID 35 (V): H 7.792 7.792 7.908 -0.116 RESID 36 (I): N 116.364 116.364 119.755 -3.391 RESID 36 (I): HA 3.737 3.737 3.971 -0.234 RESID 36 (I): CA 60.685 60.685 61.783 -1.098 RESID 36 (I): CB 38.807 38.807 37.665 1.142 RESID 36 (I): H 7.331 7.331 7.913 -0.582 RESID 37 (D): N 127.306 127.306 127.868 -0.562 RESID 37 (D): HA 4.664 4.664 4.731 -0.067 RESID 37 (D): CA 51.616 51.616 52.963 -1.347 RESID 37 (D): CB 41.209 41.209 42.514 -1.304 RESID 37 (D): H 7.874 7.874 7.993 -0.119 RESID 38 (A): N 120.352 120.352 122.917 -2.565 RESID 38 (A): HA 3.995 3.995 4.093 -0.098 RESID 38 (A): CA 56.292 56.292 55.271 1.021 RESID 38 (A): CB 18.312 18.312 18.584 -0.272 RESID 38 (A): H 8.244 8.244 8.299 -0.055 RESID 39 (L): N 117.438 117.438 118.409 -0.971 RESID 39 (L): HA 4.250 4.250 4.158 0.092 RESID 39 (L): CA 57.355 57.355 57.026 0.329 RESID 39 (L): CB 41.236 41.236 41.136 0.100 RESID 39 (L): H 7.688 7.688 8.411 -0.723 RESID 40 (G): N 112.015 112.015 107.854 4.161 RESID 40 (G): CA 48.099 48.099 47.159 0.940 RESID 40 (G): H 8.732 8.732 8.278 0.454 RESID 41 (L): N 122.983 122.983 123.264 -0.281 RESID 41 (L): HA 3.851 3.851 3.971 -0.120 RESID 41 (L): CA 58.332 58.332 57.590 0.742 RESID 41 (L): CB 41.639 41.639 41.952 -0.313 RESID 41 (L): H 8.548 8.548 8.092 0.456 RESID 42 (L): N 116.076 116.076 119.986 -3.910 RESID 42 (L): HA 4.028 4.028 3.875 0.153 RESID 42 (L): CA 58.064 58.064 58.481 -0.417 RESID 42 (L): CB 40.940 40.940 41.786 -0.846 RESID 42 (L): H 7.168 7.168 7.633 -0.465 RESID 43 (K): N 119.831 119.831 118.970 0.861 RESID 43 (K): HA 4.284 4.284 4.026 0.258 RESID 43 (K): CA 59.644 59.644 59.948 -0.304 RESID 43 (K): CB 32.527 32.527 32.300 0.227 RESID 43 (K): H 7.640 7.640 8.303 -0.663 RESID 44 (V): N 121.046 121.046 120.618 0.428 RESID 44 (V): HA 3.949 3.949 4.001 -0.052 RESID 44 (V): CB 31.643 31.643 31.395 0.248 RESID 44 (V): H 8.269 8.269 7.895 0.374 RESID 45 (I): N 119.333 119.333 119.549 -0.216 RESID 45 (I): HA 3.404 3.404 3.619 -0.215 RESID 45 (I): CA 66.148 66.148 62.513 3.635 RESID 45 (I): CB 38.277 38.277 35.796 2.481 RESID 45 (I): H 8.145 8.145 7.613 0.532 RESID 46 (A): N 121.213 121.213 123.160 -1.947 RESID 46 (A): HA 4.257 4.257 4.118 0.139 RESID 46 (A): CA 55.164 55.164 55.074 0.090 RESID 46 (A): CB 18.368 18.368 18.518 -0.150 RESID 46 (A): H 7.792 7.792 7.896 -0.104 RESID 47 (W): N 121.416 121.416 119.889 1.527 RESID 47 (W): HA 4.234 4.234 4.431 -0.197 RESID 47 (W): CA 61.670 61.670 59.510 2.160 RESID 47 (W): CB 28.239 28.239 29.466 -1.227 RESID 47 (W): H 8.093 8.093 7.900 0.193 RESID 48 (L): N 118.963 118.963 120.816 -1.853 RESID 48 (L): HA 3.586 3.586 2.789 0.797 RESID 48 (L): CA 58.195 58.195 57.337 0.858 RESID 48 (L): CB 42.251 42.251 40.674 1.577 RESID 48 (L): H 8.693 8.693 7.211 1.482 RESID 49 (E): N 119.131 119.131 117.866 1.265 RESID 49 (E): HA 4.050 4.050 4.010 0.040 RESID 49 (E): CA 59.862 59.862 59.057 0.805 RESID 49 (E): CB 29.586 29.586 28.640 0.946 RESID 49 (E): H 7.771 7.771 7.695 0.076 RESID 50 (D): N 119.941 119.941 120.285 -0.344 RESID 50 (D): HA 4.237 4.237 4.441 -0.204 RESID 50 (D): CA 57.355 57.355 56.390 0.965 RESID 50 (D): CB 42.383 42.383 40.755 1.628 RESID 50 (D): H 7.697 7.697 7.555 0.142 RESID 51 (R): N 116.911 116.911 118.155 -1.244 RESID 51 (R): HA 3.736 3.736 4.055 -0.319 RESID 51 (R): CA 56.364 56.364 58.221 -1.857 RESID 51 (R): CB 29.315 29.315 30.192 -0.877 RESID 51 (R): H 8.881 8.881 8.014 0.867 RESID 52 (F): N 112.328 112.328 116.454 -4.126 RESID 52 (F): HA 4.675 4.675 4.672 0.003 RESID 52 (F): CA 57.413 57.413 58.336 -0.923 RESID 52 (F): CB 40.892 40.892 39.565 1.327 RESID 52 (F): H 7.284 7.284 7.608 -0.324 RESID 53 (G): N 109.826 109.826 108.757 1.069 RESID 53 (G): CA 46.801 46.801 45.629 1.172 RESID 53 (G): H 7.427 7.427 7.854 -0.427 RESID 54 (I): N 119.127 119.127 115.283 3.844 RESID 54 (I): HA 3.951 3.951 4.504 -0.553 RESID 54 (I): CA 60.685 60.685 59.637 1.048 RESID 54 (I): CB 39.490 39.490 39.720 -0.230 RESID 54 (I): H 6.876 6.876 7.651 -0.775 RESID 55 (A): N 129.823 129.823 125.700 4.123 RESID 55 (A): HA 4.414 4.414 4.532 -0.118 RESID 55 (A): CA 51.610 51.610 51.056 0.554 RESID 55 (A): CB 19.262 19.262 20.282 -1.020 RESID 55 (A): H 8.499 8.499 8.128 0.371 RESID 56 (A): N 126.300 126.300 122.673 3.627 RESID 56 (A): HA 4.269 4.269 4.185 0.084 RESID 56 (A): CA 53.474 53.474 53.379 0.095 RESID 56 (A): CB 19.244 19.244 18.895 0.349 RESID 56 (A): H 8.641 8.641 8.342 0.299 RESID 57 (D): N 116.395 116.395 116.693 -0.298 RESID 57 (D): HA 4.479 4.479 4.414 0.065 RESID 57 (D): CA 55.226 55.226 54.388 0.839 RESID 57 (D): CB 40.922 40.922 39.660 1.262 RESID 57 (D): H 8.337 8.337 8.058 0.279 RESID 58 (D): N 118.557 118.557 115.176 3.381 RESID 58 (D): HA 4.636 4.636 4.261 0.375 RESID 58 (D): CA 55.144 55.144 54.985 0.159 RESID 58 (D): CB 41.504 41.504 39.745 1.759 RESID 58 (D): H 8.027 8.027 8.516 -0.489 RESID 59 (V): N 118.898 118.898 118.415 0.483 RESID 59 (V): HA 4.176 4.176 4.234 -0.058 RESID 59 (V): CA 62.300 62.300 61.492 0.808 RESID 59 (V): CB 33.078 33.078 34.173 -1.095 RESID 59 (V): H 7.716 7.716 7.372 0.344 RESID 60 (E): N 122.888 122.888 126.538 -3.650 RESID 60 (E): HA 4.284 4.284 4.559 -0.275 RESID 60 (E): CA 56.546 56.546 55.641 0.905 RESID 60 (E): CB 29.782 29.782 30.877 -1.095 RESID 60 (E): H 8.367 8.367 8.423 -0.056 RESID 61 (L): N 124.827 124.827 124.660 0.167 RESID 61 (L): HA 4.358 4.358 4.522 -0.164 RESID 61 (L): CA 54.816 54.816 54.290 0.526 RESID 61 (L): CB 41.937 41.937 42.631 -0.694 RESID 61 (L): H 8.198 8.198 8.398 -0.200 RESID 62 (S): N 118.715 118.715 118.243 0.472 RESID 62 (S): HA 4.809 4.809 4.911 -0.102 RESID 62 (S): CA 55.732 55.732 55.908 -0.176 RESID 62 (S): CB 64.017 64.017 64.789 -0.772 RESID 62 (S): H 8.137 8.137 8.201 -0.064 RESID 63 (P): HA 4.253 4.253 4.211 0.042 RESID 63 (P): CA 64.896 64.896 65.222 -0.326 RESID 63 (P): CB 32.052 32.052 31.689 0.363 RESID 64 (E): N 116.554 116.554 119.725 -3.171 RESID 64 (E): HA 3.873 3.873 4.130 -0.257 RESID 64 (E): CA 58.719 58.719 58.967 -0.248 RESID 64 (E): CB 28.681 28.681 29.635 -0.954 RESID 64 (E): H 8.316 8.316 8.547 -0.231 RESID 65 (H): N 115.487 115.487 118.758 -3.271 RESID 65 (H): HA 4.280 4.280 4.273 0.007 RESID 65 (H): CA 57.652 57.652 58.180 -0.528 RESID 65 (H): CB 29.882 29.882 29.393 0.489 RESID 65 (H): H 7.274 7.274 8.625 -1.351 RESID 66 (F): N 116.127 116.127 116.844 -0.717 RESID 66 (F): HA 4.766 4.766 4.764 0.002 RESID 66 (F): CA 55.782 55.782 57.042 -1.260 RESID 66 (F): CB 38.908 38.908 37.791 1.117 RESID 66 (F): H 7.239 7.239 7.858 -0.619 RESID 67 (R): N 112.468 112.468 119.551 -7.083 RESID 67 (R): HA 4.085 4.085 3.997 0.088 RESID 67 (R): CA 58.287 58.287 59.275 -0.988 RESID 67 (R): CB 31.760 31.760 30.441 1.319 RESID 67 (R): H 6.628 6.628 7.881 -1.254 RESID 68 (S): N 109.305 109.305 110.299 -0.994 RESID 68 (S): HA 4.980 4.980 4.801 0.179 RESID 68 (S): CA 55.785 55.785 56.908 -1.123 RESID 68 (S): CB 67.691 67.691 66.059 1.631 RESID 68 (S): H 8.145 8.145 7.397 0.748 RESID 69 (I): N 122.602 122.602 122.463 0.139 RESID 69 (I): HA 3.676 3.676 3.757 -0.081 RESID 69 (I): CA 66.754 66.754 65.608 1.146 RESID 69 (I): CB 37.296 37.296 37.569 -0.273 RESID 69 (I): H 9.775 9.775 9.079 0.696 RESID 70 (R): N 118.764 118.764 118.732 0.032 RESID 70 (R): HA 3.955 3.955 3.927 0.028 RESID 70 (R): CA 60.533 60.533 59.797 0.736 RESID 70 (R): CB 30.418 30.418 29.536 0.882 RESID 70 (R): H 8.910 8.910 8.384 0.526 RESID 71 (S): N 117.670 117.670 114.869 2.801 RESID 71 (S): HA 4.330 4.330 4.084 0.246 RESID 71 (S): CA 62.287 62.287 61.606 0.681 RESID 71 (S): CB 63.278 63.278 62.877 0.401 RESID 71 (S): H 8.518 8.518 7.474 1.044 RESID 72 (I): N 127.447 127.447 122.750 4.697 RESID 72 (I): HA 3.910 3.910 3.299 0.611 RESID 72 (I): CA 66.811 66.811 65.711 1.100 RESID 72 (I): CB 38.398 38.398 37.697 0.701 RESID 72 (I): H 8.762 8.762 7.579 1.183 RESID 73 (D): N 121.636 121.636 119.812 1.824 RESID 73 (D): HA 4.013 4.013 4.320 -0.307 RESID 73 (D): CA 59.148 59.148 57.158 1.990 RESID 73 (D): CB 43.540 43.540 40.701 2.839 RESID 73 (D): H 8.677 8.677 7.894 0.783 RESID 74 (A): N 118.793 118.793 122.035 -3.242 RESID 74 (A): HA 4.044 4.044 3.952 0.092 RESID 74 (A): CA 55.321 55.321 55.148 0.173 RESID 74 (A): CB 17.945 17.945 18.459 -0.514 RESID 74 (A): H 8.005 8.005 7.882 0.123 RESID 75 (F): N 121.235 121.235 120.357 0.878 RESID 75 (F): HA 4.038 4.038 4.016 0.022 RESID 75 (F): CA 61.015 61.015 62.181 -1.165 RESID 75 (F): CB 38.837 38.837 39.232 -0.395 RESID 75 (F): H 8.353 8.353 8.505 -0.152 RESID 76 (V): N 120.866 120.866 118.936 1.930 RESID 76 (V): HA 2.943 2.943 3.325 -0.382 RESID 76 (V): CA 66.901 66.901 67.347 -0.446 RESID 76 (V): CB 31.247 31.247 31.427 -0.180 RESID 76 (V): H 8.544 8.544 7.771 0.773 RESID 77 (V): N 121.408 121.408 120.228 1.180 RESID 77 (V): HA 3.495 3.495 3.738 -0.243 RESID 77 (V): CA 66.833 66.833 66.360 0.473 RESID 77 (V): CB 31.930 31.930 31.190 0.740 RESID 77 (V): H 8.708 8.708 8.135 0.573 RESID 78 (G): N 106.402 106.402 107.186 -0.784 RESID 78 (G): CA 46.840 46.840 47.124 -0.284 RESID 78 (G): H 7.945 7.945 8.539 -0.594 RESID 79 (A): N 121.146 121.146 122.491 -1.345 RESID 79 (A): HA 4.207 4.207 4.038 0.169 RESID 79 (A): CA 52.929 52.929 54.289 -1.360 RESID 79 (A): CB 19.261 19.261 18.423 0.838 RESID 79 (A): H 7.639 7.639 7.392 0.247 RESID 80 (T): N 107.668 107.668 110.560 -2.892 RESID 80 (T): HA 4.443 4.443 4.248 0.195 RESID 80 (T): CA 61.406 61.406 63.360 -1.954 RESID 80 (T): CB 70.767 70.767 69.817 0.950 RESID 80 (T): H 7.449 7.449 7.825 -0.376 RESID 81 (T): N 119.953 119.953 116.163 3.790 RESID 81 (T): HA 4.665 4.665 4.823 -0.158 RESID 81 (T): CA 60.412 60.412 58.760 1.652 RESID 81 (T): CB 70.113 70.113 69.965 0.148 RESID 81 (T): H 7.685 7.685 7.950 -0.265 RESID 82 (P): HA 4.689 4.689 4.327 0.362 RESID 82 (P): CA 61.688 61.688 62.333 -0.645 RESID 82 (P): CB 30.969 30.969 31.196 -0.227 RESID 83 (P): HA 4.481 4.481 4.296 0.185 RESID 83 (P): CA 62.931 62.931 62.799 0.132 RESID 83 (P): CB 32.193 32.193 32.195 -0.002 RESID 84 (V): N 120.691 120.691 122.475 -1.784 RESID 84 (V): HA 4.093 4.093 4.127 -0.034 RESID 84 (V): CA 62.339 62.339 61.845 0.494 RESID 84 (V): CB 32.851 32.851 32.792 0.059 RESID 84 (V): H 8.257 8.257 8.090 0.167 RESID 85 (E): N 127.655 127.655 123.658 3.997 RESID 85 (E): HA 4.284 4.284 3.885 0.399 RESID 85 (E): CA 56.754 56.754 56.328 0.426 RESID 85 (E): CB 30.559 30.559 27.701 2.858 RESID 85 (E): H 8.202 8.202 8.781 -0.579 RESID 86 (A): N 126.437 126.437 120.596 5.841 RESID 86 (A): HA 4.051 4.051 4.085 -0.034 RESID 86 (A): CA 52.148 52.148 52.658 -0.510 RESID 86 (A): CB 19.460 19.460 19.560 -0.100 RESID 86 (A): H 8.323 8.323 7.877 0.446 RESID 87 (K): N 121.796 121.796 120.686 1.110 RESID 87 (K): HA 4.347 4.347 4.054 0.293 RESID 87 (K): CA 56.297 56.297 57.828 -1.531 RESID 87 (K): CB 33.276 33.276 32.541 0.735 RESID 87 (K): H 8.333 8.333 8.448 -0.115 RESID 88 (L): N 125.576 125.576 120.934 4.642 RESID 88 (L): HA 3.907 3.907 4.429 -0.522 RESID 88 (L): CA 55.772 55.772 54.569 1.204 RESID 88 (L): CB 42.472 42.472 42.267 0.205 RESID 88 (L): H 8.444 8.444 7.619 0.825 N HA C CA CB H RESID 2 (Q): 9.966 0.363 ----- 1.600 2.968 1.867 RESID 3 (H): 9.570 0.734 ----- -0.846 3.772 1.624 RESID 4 (A): -0.318 -0.245 ----- 1.090 -0.048 -0.565 RESID 5 (S): -1.547 0.049 ----- 0.959 0.428 0.338 RESID 6 (V): -1.107 0.272 ----- -0.099 1.103 -0.132 RESID 7 (I): 1.542 0.106 ----- -0.701 1.133 0.806 RESID 8 (A): -0.004 -0.115 ----- 0.957 0.640 1.046 RESID 9 (Q): -4.174 -0.027 ----- 0.233 -0.438 -0.152 RESID 10 (F): 2.089 0.238 ----- -0.463 1.208 -0.486 RESID 11 (V): -1.818 -0.453 ----- -0.255 -0.276 0.752 RESID 12 (V): 1.755 0.073 ----- -0.880 -0.317 0.702 RESID 13 (E): -0.849 -0.161 ----- 0.671 0.581 -0.304 RESID 14 (E): -4.124 -0.358 ----- -2.061 -0.558 -0.298 RESID 15 (F): -0.053 0.308 ----- -0.486 -0.271 0.317 RESID 16 (L): -0.626 0.127 ----- 0.104 1.132 -0.188 RESID 17 (P): ----- 0.006 ----- 0.888 0.010 ----- RESID 18 (D): -1.654 -0.157 ----- 0.844 0.286 -0.146 RESID 19 (V): 1.610 0.029 ----- -0.028 -0.341 0.558 RESID 20 (A): -1.203 -0.002 ----- 0.358 -1.004 0.273 RESID 21 (P): ----- -0.087 ----- 0.648 -0.403 ----- RESID 22 (A): -2.402 -0.035 ----- -0.092 0.432 0.070 RESID 23 (D): -0.838 0.099 ----- 0.521 0.959 -0.086 RESID 24 (V): 0.928 -0.327 ----- 0.922 -1.516 -0.387 RESID 25 (D): 3.291 -0.190 ----- 1.517 0.672 -0.182 RESID 26 (V): 0.658 0.013 ----- 1.393 -0.498 -0.017 RESID 27 (D): -2.818 0.518 ----- -1.160 1.372 0.408 RESID 28 (L): 2.839 -0.502 ----- 1.821 -0.686 0.010 RESID 29 (D): 0.753 0.190 ----- -0.971 0.022 0.136 RESID 30 (L): 4.807 -0.247 ----- -0.848 -0.340 1.266 RESID 31 (V): 3.627 0.574 ----- -2.105 0.487 0.516 RESID 32 (D): 5.980 0.016 ----- 0.610 0.116 0.676 RESID 33 (N): -5.190 0.165 ----- -0.054 -0.213 -0.264 RESID 34 (G): 1.049 ----- ----- 0.852 ----- -0.239 RESID 35 (V): 2.243 0.184 ----- -0.114 -0.148 -0.116 RESID 36 (I): -3.391 -0.234 ----- -1.098 1.142 -0.582 RESID 37 (D): -0.562 -0.067 ----- -1.347 -1.304 -0.119 RESID 38 (A): -2.565 -0.098 ----- 1.021 -0.272 -0.055 RESID 39 (L): -0.971 0.092 ----- 0.329 0.100 -0.723 RESID 40 (G): 4.161 ----- ----- 0.940 ----- 0.454 RESID 41 (L): -0.281 -0.120 ----- 0.742 -0.313 0.456 RESID 42 (L): -3.910 0.153 ----- -0.417 -0.846 -0.465 RESID 43 (K): 0.861 0.258 ----- -0.304 0.227 -0.663 RESID 44 (V): 0.428 -0.052 ----- ----- 0.248 0.374 RESID 45 (I): -0.216 -0.215 ----- 3.635 2.481 0.532 RESID 46 (A): -1.947 0.139 ----- 0.090 -0.150 -0.104 RESID 47 (W): 1.527 -0.197 ----- 2.160 -1.227 0.193 RESID 48 (L): -1.853 0.797 ----- 0.858 1.577 1.482 RESID 49 (E): 1.265 0.040 ----- 0.805 0.946 0.076 RESID 50 (D): -0.344 -0.204 ----- 0.965 1.628 0.142 RESID 51 (R): -1.244 -0.319 ----- -1.857 -0.877 0.867 RESID 52 (F): -4.126 0.003 ----- -0.923 1.327 -0.324 RESID 53 (G): 1.069 ----- ----- 1.172 ----- -0.427 RESID 54 (I): 3.844 -0.553 ----- 1.048 -0.230 -0.775 RESID 55 (A): 4.123 -0.118 ----- 0.554 -1.020 0.371 RESID 56 (A): 3.627 0.084 ----- 0.095 0.349 0.299 RESID 57 (D): -0.298 0.065 ----- 0.839 1.262 0.279 RESID 58 (D): 3.381 0.375 ----- 0.159 1.759 -0.489 RESID 59 (V): 0.483 -0.058 ----- 0.808 -1.095 0.344 RESID 60 (E): -3.650 -0.275 ----- 0.905 -1.095 -0.056 RESID 61 (L): 0.167 -0.164 ----- 0.526 -0.694 -0.200 RESID 62 (S): 0.472 -0.102 ----- -0.176 -0.772 -0.064 RESID 63 (P): ----- 0.042 ----- -0.326 0.363 ----- RESID 64 (E): -3.171 -0.257 ----- -0.248 -0.954 -0.231 RESID 65 (H): -3.271 0.007 ----- -0.528 0.489 -1.351 RESID 66 (F): -0.717 0.002 ----- -1.260 1.117 -0.619 RESID 67 (R): -7.083 0.088 ----- -0.988 1.319 -1.254 RESID 68 (S): -0.994 0.179 ----- -1.123 1.631 0.748 RESID 69 (I): 0.139 -0.081 ----- 1.146 -0.273 0.696 RESID 70 (R): 0.032 0.028 ----- 0.736 0.882 0.526 RESID 71 (S): 2.801 0.246 ----- 0.681 0.401 1.044 RESID 72 (I): 4.697 0.611 ----- 1.100 0.701 1.183 RESID 73 (D): 1.824 -0.307 ----- 1.990 2.839 0.783 RESID 74 (A): -3.242 0.092 ----- 0.173 -0.514 0.123 RESID 75 (F): 0.878 0.022 ----- -1.165 -0.395 -0.152 RESID 76 (V): 1.930 -0.382 ----- -0.446 -0.180 0.773 RESID 77 (V): 1.180 -0.243 ----- 0.473 0.740 0.573 RESID 78 (G): -0.784 ----- ----- -0.284 ----- -0.594 RESID 79 (A): -1.345 0.169 ----- -1.360 0.838 0.247 RESID 80 (T): -2.892 0.195 ----- -1.954 0.950 -0.376 RESID 81 (T): 3.790 -0.158 ----- 1.652 0.148 -0.265 RESID 82 (P): ----- 0.362 ----- -0.645 -0.227 ----- RESID 83 (P): ----- 0.185 ----- 0.132 -0.002 ----- RESID 84 (V): -1.784 -0.034 ----- 0.494 0.059 0.167 RESID 85 (E): 3.997 0.399 ----- 0.426 2.858 -0.579 RESID 86 (A): 5.841 -0.034 ----- -0.510 -0.100 0.446 RESID 87 (K): 1.110 0.293 ----- -1.531 0.735 -0.115 RESID 88 (L): 4.642 -0.522 ----- 1.204 0.205 0.825 DATA CS_STAT_INFO N RMS: 3.113 ppm Count: 83 Average Difference: -0.453 +/- 3.098 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 92 Average Difference: -0.035 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.059 ppm Count: 87 Average Difference: -0.144 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 1.078 ppm Count: 84 Average Difference: -0.338 +/- 1.030 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 83 Average Difference: -0.142 +/- 0.604 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.668 120.668 114.418 6.250 RESID 1 (M): HA 4.484 4.484 4.201 0.283 RESID 1 (M): CA 55.257 55.257 56.871 -1.614 RESID 1 (M): CB 34.517 34.517 32.980 1.537 RESID 1 (M): H 8.313 8.313 7.807 0.506 RESID 2 (Q): N 123.739 123.739 116.515 7.224 RESID 2 (Q): HA 4.030 4.030 3.819 0.211 RESID 2 (Q): CA 57.874 57.874 56.422 1.452 RESID 2 (Q): CB 29.938 29.938 27.053 2.885 RESID 2 (Q): H 9.455 9.455 7.627 1.828 RESID 3 (H): N 119.115 119.115 114.643 4.472 RESID 3 (H): HA 5.116 5.116 4.344 0.772 RESID 3 (H): CA 55.494 55.494 56.267 -0.772 RESID 3 (H): CB 31.015 31.015 27.486 3.529 RESID 3 (H): H 9.783 9.783 8.294 1.489 RESID 4 (A): N 122.648 122.648 122.361 0.287 RESID 4 (A): HA 3.903 3.903 4.098 -0.195 RESID 4 (A): CA 56.479 56.479 54.934 1.545 RESID 4 (A): CB 19.194 19.194 19.167 0.027 RESID 4 (A): H 7.551 7.551 7.938 -0.387 RESID 5 (S): N 112.599 112.599 112.878 -0.279 RESID 5 (S): HA 4.298 4.298 4.212 0.086 RESID 5 (S): CA 62.117 62.117 61.159 0.958 RESID 5 (S): CB 62.334 62.334 62.787 -0.453 RESID 5 (S): H 8.736 8.736 8.191 0.545 RESID 6 (V): N 122.866 122.866 121.445 1.421 RESID 6 (V): HA 4.105 4.105 3.719 0.386 RESID 6 (V): CA 65.732 65.732 66.325 -0.593 RESID 6 (V): CB 32.737 32.737 31.632 1.105 RESID 6 (V): H 7.660 7.660 7.523 0.137 RESID 7 (I): N 121.715 121.715 120.155 1.560 RESID 7 (I): HA 4.224 4.224 4.053 0.171 RESID 7 (I): CA 65.329 65.329 65.924 -0.595 RESID 7 (I): CB 38.693 38.693 37.554 1.139 RESID 7 (I): H 8.519 8.519 7.592 0.927 RESID 8 (A): N 121.373 121.373 121.289 0.084 RESID 8 (A): HA 3.895 3.895 4.021 -0.126 RESID 8 (A): CA 56.257 56.257 55.306 0.951 RESID 8 (A): CB 18.640 18.640 18.029 0.611 RESID 8 (A): H 8.940 8.940 8.558 0.382 RESID 9 (Q): N 115.076 115.076 119.353 -4.277 RESID 9 (Q): HA 3.870 3.870 3.905 -0.035 RESID 9 (Q): CA 59.192 59.192 59.039 0.153 RESID 9 (Q): CB 28.138 28.138 28.568 -0.430 RESID 9 (Q): H 7.729 7.729 8.169 -0.440 RESID 10 (F): N 120.207 120.207 118.126 2.081 RESID 10 (F): HA 4.085 4.085 3.838 0.247 RESID 10 (F): CA 60.893 60.893 61.637 -0.744 RESID 10 (F): CB 38.932 38.932 38.235 0.697 RESID 10 (F): H 7.301 7.301 7.804 -0.503 RESID 11 (V): N 117.569 117.569 116.928 0.641 RESID 11 (V): HA 3.307 3.307 4.060 -0.753 RESID 11 (V): CA 66.508 66.508 65.668 0.840 RESID 11 (V): CB 31.487 31.487 31.765 -0.278 RESID 11 (V): H 8.370 8.370 7.755 0.615 RESID 12 (V): N 117.909 117.909 120.600 -2.691 RESID 12 (V): HA 3.741 3.741 3.624 0.117 RESID 12 (V): CA 65.876 65.876 66.963 -1.087 RESID 12 (V): CB 31.312 31.312 31.486 -0.174 RESID 12 (V): H 8.294 8.294 8.239 0.055 RESID 13 (E): N 117.918 117.918 117.770 0.148 RESID 13 (E): HA 3.742 3.742 4.000 -0.258 RESID 13 (E): CA 59.307 59.307 58.155 1.152 RESID 13 (E): CB 29.489 29.489 29.161 0.328 RESID 13 (E): H 7.750 7.750 8.028 -0.278 RESID 14 (E): N 113.478 113.478 118.071 -4.593 RESID 14 (E): HA 3.778 3.778 4.144 -0.366 RESID 14 (E): CA 56.800 56.800 58.739 -1.939 RESID 14 (E): CB 29.643 29.643 30.018 -0.375 RESID 14 (E): H 7.603 7.603 8.053 -0.450 RESID 15 (F): N 114.193 114.193 114.732 -0.539 RESID 15 (F): HA 4.939 4.939 4.616 0.323 RESID 15 (F): CA 58.095 58.095 58.250 -0.155 RESID 15 (F): CB 42.095 42.095 42.147 -0.052 RESID 15 (F): H 7.908 7.908 7.490 0.418 RESID 16 (L): N 121.492 121.492 122.333 -0.841 RESID 16 (L): HA 4.967 4.967 4.828 0.139 RESID 16 (L): CA 52.377 52.377 52.339 0.038 RESID 16 (L): CB 44.733 44.733 43.447 1.286 RESID 16 (L): H 8.015 8.015 7.969 0.046 RESID 17 (P): HA 4.383 4.383 4.399 -0.016 RESID 17 (P): CA 64.858 64.858 63.932 0.926 RESID 17 (P): CB 31.829 31.829 31.834 -0.005 RESID 18 (D): N 116.508 116.508 117.542 -1.034 RESID 18 (D): HA 4.568 4.568 4.558 0.010 RESID 18 (D): CA 54.688 54.688 53.147 1.542 RESID 18 (D): CB 40.626 40.626 40.064 0.562 RESID 18 (D): H 8.399 8.399 8.514 -0.115 RESID 19 (V): N 122.135 122.135 120.660 1.475 RESID 19 (V): HA 4.118 4.118 4.146 -0.028 RESID 19 (V): CA 61.293 61.293 61.293 -0.000 RESID 19 (V): CB 33.582 33.582 33.599 -0.017 RESID 19 (V): H 7.760 7.760 7.219 0.541 RESID 20 (A): N 129.301 129.301 130.569 -1.268 RESID 20 (A): HA 4.599 4.599 4.578 0.021 RESID 20 (A): CA 50.270 50.270 50.033 0.237 RESID 20 (A): CB 17.428 17.428 18.404 -0.976 RESID 20 (A): H 8.761 8.761 8.467 0.294 RESID 21 (P): HA 4.077 4.077 4.134 -0.057 RESID 21 (P): CA 66.203 66.203 65.529 0.674 RESID 21 (P): CB 31.408 31.408 31.709 -0.301 RESID 22 (A): N 116.106 116.106 117.256 -1.150 RESID 22 (A): HA 4.117 4.117 4.109 0.008 RESID 22 (A): CA 53.996 53.996 53.999 -0.003 RESID 22 (A): CB 18.844 18.844 18.066 0.778 RESID 22 (A): H 8.064 8.064 8.329 -0.266 RESID 23 (D): N 115.541 115.541 117.215 -1.674 RESID 23 (D): HA 4.677 4.677 4.719 -0.042 RESID 23 (D): CA 54.336 54.336 54.668 -0.332 RESID 23 (D): CB 41.353 41.353 40.795 0.558 RESID 23 (D): H 8.003 8.003 8.042 -0.039 RESID 24 (V): N 121.517 121.517 120.595 0.922 RESID 24 (V): HA 3.821 3.821 4.122 -0.301 RESID 24 (V): CA 62.345 62.345 61.762 0.583 RESID 24 (V): CB 31.733 31.733 32.816 -1.083 RESID 24 (V): H 7.069 7.069 7.474 -0.405 RESID 25 (D): N 129.329 129.329 127.116 2.213 RESID 25 (D): HA 4.574 4.574 4.739 -0.165 RESID 25 (D): CA 54.566 54.566 53.040 1.526 RESID 25 (D): CB 42.333 42.333 41.977 0.356 RESID 25 (D): H 8.474 8.474 8.678 -0.204 RESID 26 (V): N 121.920 121.920 126.274 -4.354 RESID 26 (V): HA 4.108 4.108 3.929 0.178 RESID 26 (V): CA 64.518 64.518 63.153 1.365 RESID 26 (V): CB 31.198 31.198 31.832 -0.634 RESID 26 (V): H 8.591 8.591 8.764 -0.173 RESID 27 (D): N 116.286 116.286 119.658 -3.372 RESID 27 (D): HA 5.145 5.145 4.683 0.462 RESID 27 (D): CA 54.181 54.181 54.569 -0.388 RESID 27 (D): CB 42.575 42.575 41.139 1.436 RESID 27 (D): H 8.609 8.609 8.078 0.531 RESID 28 (L): N 125.116 125.116 122.258 2.858 RESID 28 (L): HA 4.011 4.011 4.505 -0.494 RESID 28 (L): CA 56.087 56.087 54.198 1.889 RESID 28 (L): CB 43.321 43.321 44.066 -0.745 RESID 28 (L): H 7.374 7.374 7.458 -0.084 RESID 29 (D): N 125.924 125.924 125.037 0.887 RESID 29 (D): HA 4.834 4.834 4.621 0.213 RESID 29 (D): CA 53.920 53.920 55.143 -1.223 RESID 29 (D): CB 41.379 41.379 41.299 0.080 RESID 29 (D): H 8.699 8.699 8.696 0.003 RESID 30 (L): N 129.975 129.975 125.383 4.592 RESID 30 (L): HA 3.917 3.917 4.180 -0.263 RESID 30 (L): CA 56.388 56.388 57.183 -0.795 RESID 30 (L): CB 42.239 42.239 42.513 -0.274 RESID 30 (L): H 9.718 9.718 8.277 1.441 RESID 31 (V): N 121.212 121.212 117.574 3.638 RESID 31 (V): HA 4.193 4.193 3.660 0.533 RESID 31 (V): CA 64.433 64.433 66.303 -1.870 RESID 31 (V): CB 32.175 32.175 31.372 0.803 RESID 31 (V): H 8.163 8.163 7.420 0.743 RESID 32 (D): N 124.893 124.893 118.890 6.003 RESID 32 (D): HA 4.358 4.358 4.353 0.005 RESID 32 (D): CA 57.225 57.225 56.786 0.439 RESID 32 (D): CB 40.735 40.735 40.066 0.669 RESID 32 (D): H 9.385 9.385 8.721 0.664 RESID 33 (N): N 111.484 111.484 116.569 -5.085 RESID 33 (N): HA 4.720 4.720 4.566 0.154 RESID 33 (N): CA 53.886 53.886 53.705 0.181 RESID 33 (N): CB 39.006 39.006 39.319 -0.312 RESID 33 (N): H 7.396 7.396 7.672 -0.276 RESID 34 (G): N 106.957 106.957 106.726 0.231 RESID 34 (G): CA 46.607 46.607 45.677 0.930 RESID 34 (G): H 7.618 7.618 7.929 -0.311 RESID 35 (V): N 120.424 120.424 119.122 1.302 RESID 35 (V): HA 3.766 3.766 3.766 -0.000 RESID 35 (V): CA 65.125 65.125 65.044 0.081 RESID 35 (V): CB 31.879 31.879 31.996 -0.117 RESID 35 (V): H 7.792 7.792 7.816 -0.024 RESID 36 (I): N 116.364 116.364 117.975 -1.611 RESID 36 (I): HA 3.737 3.737 4.003 -0.266 RESID 36 (I): CA 60.685 60.685 61.417 -0.732 RESID 36 (I): CB 38.807 38.807 38.416 0.391 RESID 36 (I): H 7.331 7.331 7.842 -0.511 RESID 37 (D): N 127.306 127.306 125.896 1.410 RESID 37 (D): HA 4.664 4.664 4.641 0.023 RESID 37 (D): CA 51.616 51.616 52.550 -0.934 RESID 37 (D): CB 41.209 41.209 43.817 -2.608 RESID 37 (D): H 7.874 7.874 7.999 -0.125 RESID 38 (A): N 120.352 120.352 122.879 -2.527 RESID 38 (A): HA 3.995 3.995 4.132 -0.137 RESID 38 (A): CA 56.292 56.292 55.252 1.040 RESID 38 (A): CB 18.312 18.312 18.514 -0.202 RESID 38 (A): H 8.244 8.244 8.306 -0.062 RESID 39 (L): N 117.438 117.438 118.259 -0.821 RESID 39 (L): HA 4.250 4.250 4.171 0.079 RESID 39 (L): CA 57.355 57.355 57.053 0.302 RESID 39 (L): CB 41.236 41.236 41.147 0.089 RESID 39 (L): H 7.688 7.688 8.377 -0.689 RESID 40 (G): N 112.015 112.015 107.835 4.180 RESID 40 (G): CA 48.099 48.099 47.169 0.930 RESID 40 (G): H 8.732 8.732 8.268 0.464 RESID 41 (L): N 122.983 122.983 123.770 -0.787 RESID 41 (L): HA 3.851 3.851 3.985 -0.134 RESID 41 (L): CA 58.332 58.332 57.217 1.115 RESID 41 (L): CB 41.639 41.639 41.144 0.495 RESID 41 (L): H 8.548 8.548 8.362 0.186 RESID 42 (L): N 116.076 116.076 120.434 -4.358 RESID 42 (L): HA 4.028 4.028 3.839 0.189 RESID 42 (L): CA 58.064 58.064 58.513 -0.449 RESID 42 (L): CB 40.940 40.940 41.840 -0.900 RESID 42 (L): H 7.168 7.168 7.664 -0.496 RESID 43 (K): N 119.831 119.831 118.852 0.979 RESID 43 (K): HA 4.284 4.284 4.019 0.265 RESID 43 (K): CA 59.644 59.644 59.941 -0.296 RESID 43 (K): CB 32.527 32.527 32.305 0.222 RESID 43 (K): H 7.640 7.640 8.202 -0.562 RESID 44 (V): N 121.046 121.046 120.661 0.385 RESID 44 (V): HA 3.949 3.949 4.104 -0.155 RESID 44 (V): CB 31.643 31.643 31.635 0.008 RESID 44 (V): H 8.269 8.269 7.899 0.370 RESID 45 (I): N 119.333 119.333 119.704 -0.371 RESID 45 (I): HA 3.404 3.404 3.658 -0.254 RESID 45 (I): CA 66.148 66.148 64.177 1.971 RESID 45 (I): CB 38.277 38.277 37.220 1.057 RESID 45 (I): H 8.145 8.145 7.846 0.299 RESID 46 (A): N 121.213 121.213 123.782 -2.569 RESID 46 (A): HA 4.257 4.257 4.454 -0.197 RESID 46 (A): CA 55.164 55.164 54.851 0.313 RESID 46 (A): CB 18.368 18.368 18.555 -0.187 RESID 46 (A): H 7.792 7.792 8.033 -0.241 RESID 47 (W): N 121.416 121.416 119.915 1.501 RESID 47 (W): HA 4.234 4.234 4.514 -0.280 RESID 47 (W): CA 61.670 61.670 59.611 2.059 RESID 47 (W): CB 28.239 28.239 29.527 -1.288 RESID 47 (W): H 8.093 8.093 7.943 0.150 RESID 48 (L): N 118.963 118.963 121.263 -2.300 RESID 48 (L): HA 3.586 3.586 2.917 0.669 RESID 48 (L): CA 58.195 58.195 56.977 1.218 RESID 48 (L): CB 42.251 42.251 40.618 1.633 RESID 48 (L): H 8.693 8.693 7.417 1.276 RESID 49 (E): N 119.131 119.131 117.639 1.492 RESID 49 (E): HA 4.050 4.050 3.958 0.092 RESID 49 (E): CA 59.862 59.862 59.165 0.697 RESID 49 (E): CB 29.586 29.586 29.036 0.550 RESID 49 (E): H 7.771 7.771 7.792 -0.021 RESID 50 (D): N 119.941 119.941 121.014 -1.073 RESID 50 (D): HA 4.237 4.237 4.432 -0.195 RESID 50 (D): CA 57.355 57.355 56.651 0.704 RESID 50 (D): CB 42.383 42.383 41.023 1.359 RESID 50 (D): H 7.697 7.697 7.625 0.072 RESID 51 (R): N 116.911 116.911 118.055 -1.144 RESID 51 (R): HA 3.736 3.736 4.188 -0.452 RESID 51 (R): CA 56.364 56.364 58.392 -2.028 RESID 51 (R): CB 29.315 29.315 29.833 -0.518 RESID 51 (R): H 8.881 8.881 8.072 0.809 RESID 52 (F): N 112.328 112.328 118.799 -6.471 RESID 52 (F): HA 4.675 4.675 4.501 0.174 RESID 52 (F): CA 57.413 57.413 59.092 -1.679 RESID 52 (F): CB 40.892 40.892 39.438 1.454 RESID 52 (F): H 7.284 7.284 7.762 -0.478 RESID 53 (G): N 109.826 109.826 107.981 1.845 RESID 53 (G): CA 46.801 46.801 45.463 1.338 RESID 53 (G): H 7.427 7.427 7.776 -0.349 RESID 54 (I): N 119.127 119.127 115.034 4.093 RESID 54 (I): HA 3.951 3.951 4.534 -0.583 RESID 54 (I): CA 60.685 60.685 59.087 1.598 RESID 54 (I): CB 39.490 39.490 39.953 -0.463 RESID 54 (I): H 6.876 6.876 7.493 -0.617 RESID 55 (A): N 129.823 129.823 123.312 6.511 RESID 55 (A): HA 4.414 4.414 4.573 -0.159 RESID 55 (A): CA 51.610 51.610 50.620 0.990 RESID 55 (A): CB 19.262 19.262 20.041 -0.779 RESID 55 (A): H 8.499 8.499 8.450 0.049 RESID 56 (A): N 126.300 126.300 125.745 0.555 RESID 56 (A): HA 4.269 4.269 4.100 0.169 RESID 56 (A): CA 53.474 53.474 54.650 -1.176 RESID 56 (A): CB 19.244 19.244 18.804 0.440 RESID 56 (A): H 8.641 8.641 8.545 0.096 RESID 57 (D): N 116.395 116.395 118.128 -1.733 RESID 57 (D): HA 4.479 4.479 4.314 0.165 RESID 57 (D): CA 55.226 55.226 56.629 -1.403 RESID 57 (D): CB 40.922 40.922 40.193 0.729 RESID 57 (D): H 8.337 8.337 8.536 -0.199 RESID 58 (D): N 118.557 118.557 118.132 0.425 RESID 58 (D): HA 4.636 4.636 4.476 0.160 RESID 58 (D): CA 55.144 55.144 55.843 -0.699 RESID 58 (D): CB 41.504 41.504 41.351 0.153 RESID 58 (D): H 8.027 8.027 7.923 0.104 RESID 59 (V): N 118.898 118.898 118.694 0.204 RESID 59 (V): HA 4.176 4.176 4.252 -0.076 RESID 59 (V): CA 62.300 62.300 60.949 1.351 RESID 59 (V): CB 33.078 33.078 34.314 -1.236 RESID 59 (V): H 7.716 7.716 7.610 0.106 RESID 60 (E): N 122.888 122.888 125.944 -3.056 RESID 60 (E): HA 4.284 4.284 4.374 -0.090 RESID 60 (E): CA 56.546 56.546 55.952 0.594 RESID 60 (E): CB 29.782 29.782 30.410 -0.628 RESID 60 (E): H 8.367 8.367 8.384 -0.017 RESID 61 (L): N 124.827 124.827 125.817 -0.990 RESID 61 (L): HA 4.358 4.358 4.488 -0.130 RESID 61 (L): CA 54.816 54.816 54.063 0.753 RESID 61 (L): CB 41.937 41.937 43.107 -1.170 RESID 61 (L): H 8.198 8.198 8.454 -0.256 RESID 62 (S): N 118.715 118.715 118.974 -0.259 RESID 62 (S): HA 4.809 4.809 4.928 -0.119 RESID 62 (S): CA 55.732 55.732 55.725 0.007 RESID 62 (S): CB 64.017 64.017 64.966 -0.949 RESID 62 (S): H 8.137 8.137 8.234 -0.097 RESID 63 (P): HA 4.253 4.253 4.281 -0.028 RESID 63 (P): CA 64.896 64.896 64.863 0.033 RESID 63 (P): CB 32.052 32.052 31.906 0.146 RESID 64 (E): N 116.554 116.554 119.494 -2.940 RESID 64 (E): HA 3.873 3.873 4.121 -0.248 RESID 64 (E): CA 58.719 58.719 58.990 -0.271 RESID 64 (E): CB 28.681 28.681 29.175 -0.494 RESID 64 (E): H 8.316 8.316 8.450 -0.134 RESID 65 (H): N 115.487 115.487 119.924 -4.437 RESID 65 (H): HA 4.280 4.280 4.271 0.009 RESID 65 (H): CA 57.652 57.652 58.210 -0.558 RESID 65 (H): CB 29.882 29.882 29.470 0.412 RESID 65 (H): H 7.274 7.274 7.938 -0.664 RESID 66 (F): N 116.127 116.127 116.701 -0.574 RESID 66 (F): HA 4.766 4.766 4.504 0.262 RESID 66 (F): CA 55.782 55.782 57.995 -2.213 RESID 66 (F): CB 38.908 38.908 37.591 1.317 RESID 66 (F): H 7.239 7.239 7.725 -0.486 RESID 67 (R): N 112.468 112.468 119.228 -6.760 RESID 67 (R): HA 4.085 4.085 3.990 0.095 RESID 67 (R): CA 58.287 58.287 59.015 -0.728 RESID 67 (R): CB 31.760 31.760 30.292 1.468 RESID 67 (R): H 6.628 6.628 7.760 -1.132 RESID 68 (S): N 109.305 109.305 111.313 -2.008 RESID 68 (S): HA 4.980 4.980 4.857 0.123 RESID 68 (S): CA 55.785 55.785 56.400 -0.615 RESID 68 (S): CB 67.691 67.691 66.744 0.947 RESID 68 (S): H 8.145 8.145 7.252 0.893 RESID 69 (I): N 122.602 122.602 122.536 0.066 RESID 69 (I): HA 3.676 3.676 3.812 -0.136 RESID 69 (I): CA 66.754 66.754 64.954 1.800 RESID 69 (I): CB 37.296 37.296 37.552 -0.256 RESID 69 (I): H 9.775 9.775 9.145 0.630 RESID 70 (R): N 118.764 118.764 119.308 -0.544 RESID 70 (R): HA 3.955 3.955 3.966 -0.011 RESID 70 (R): CA 60.533 60.533 59.783 0.750 RESID 70 (R): CB 30.418 30.418 29.627 0.791 RESID 70 (R): H 8.910 8.910 8.421 0.489 RESID 71 (S): N 117.670 117.670 114.342 3.328 RESID 71 (S): HA 4.330 4.330 4.194 0.136 RESID 71 (S): CA 62.287 62.287 61.437 0.850 RESID 71 (S): CB 63.278 63.278 62.666 0.612 RESID 71 (S): H 8.518 8.518 7.452 1.066 RESID 72 (I): N 127.447 127.447 122.515 4.932 RESID 72 (I): HA 3.910 3.910 3.678 0.232 RESID 72 (I): CA 66.811 66.811 65.045 1.766 RESID 72 (I): CB 38.398 38.398 37.539 0.858 RESID 72 (I): H 8.762 8.762 7.476 1.286 RESID 73 (D): N 121.636 121.636 120.181 1.455 RESID 73 (D): HA 4.013 4.013 4.350 -0.337 RESID 73 (D): CA 59.148 59.148 57.396 1.752 RESID 73 (D): CB 43.540 43.540 39.749 3.791 RESID 73 (D): H 8.677 8.677 8.449 0.228 RESID 74 (A): N 118.793 118.793 122.988 -4.195 RESID 74 (A): HA 4.044 4.044 4.043 0.001 RESID 74 (A): CA 55.321 55.321 55.163 0.157 RESID 74 (A): CB 17.945 17.945 18.680 -0.735 RESID 74 (A): H 8.005 8.005 7.636 0.369 RESID 75 (F): N 121.235 121.235 119.570 1.665 RESID 75 (F): HA 4.038 4.038 4.068 -0.030 RESID 75 (F): CA 61.015 61.015 61.538 -0.523 RESID 75 (F): CB 38.837 38.837 39.448 -0.611 RESID 75 (F): H 8.353 8.353 8.142 0.211 RESID 76 (V): N 120.866 120.866 118.309 2.557 RESID 76 (V): HA 2.943 2.943 3.336 -0.393 RESID 76 (V): CA 66.901 66.901 66.795 0.106 RESID 76 (V): CB 31.247 31.247 31.157 0.090 RESID 76 (V): H 8.544 8.544 8.440 0.104 RESID 77 (V): N 121.408 121.408 120.953 0.455 RESID 77 (V): HA 3.495 3.495 3.683 -0.188 RESID 77 (V): CA 66.833 66.833 66.708 0.125 RESID 77 (V): CB 31.930 31.930 31.669 0.261 RESID 77 (V): H 8.708 8.708 8.304 0.404 RESID 78 (G): N 106.402 106.402 105.597 0.805 RESID 78 (G): CA 46.840 46.840 46.426 0.414 RESID 78 (G): H 7.945 7.945 8.050 -0.105 RESID 79 (A): N 121.146 121.146 121.809 -0.663 RESID 79 (A): HA 4.207 4.207 3.957 0.250 RESID 79 (A): CA 52.929 52.929 54.190 -1.261 RESID 79 (A): CB 19.261 19.261 18.673 0.588 RESID 79 (A): H 7.639 7.639 7.190 0.449 RESID 80 (T): N 107.668 107.668 107.293 0.375 RESID 80 (T): HA 4.443 4.443 4.465 -0.022 RESID 80 (T): CA 61.406 61.406 62.322 -0.916 RESID 80 (T): CB 70.767 70.767 70.907 -0.140 RESID 80 (T): H 7.449 7.449 7.791 -0.342 RESID 81 (T): N 119.953 119.953 118.125 1.828 RESID 81 (T): HA 4.665 4.665 4.871 -0.206 RESID 81 (T): CA 60.412 60.412 59.272 1.140 RESID 81 (T): CB 70.113 70.113 69.477 0.636 RESID 81 (T): H 7.685 7.685 8.159 -0.474 RESID 82 (P): HA 4.689 4.689 4.454 0.235 RESID 82 (P): CA 61.688 61.688 61.726 -0.038 RESID 82 (P): CB 30.969 30.969 30.928 0.041 RESID 83 (P): HA 4.481 4.481 4.466 0.015 RESID 83 (P): CA 62.931 62.931 62.465 0.466 RESID 83 (P): CB 32.193 32.193 32.335 -0.142 RESID 84 (V): N 120.691 120.691 121.085 -0.394 RESID 84 (V): HA 4.093 4.093 4.156 -0.063 RESID 84 (V): CA 62.339 62.339 61.473 0.866 RESID 84 (V): CB 32.851 32.851 33.146 -0.295 RESID 84 (V): H 8.257 8.257 8.142 0.115 RESID 85 (E): N 127.655 127.655 122.819 4.836 RESID 85 (E): HA 4.284 4.284 3.902 0.382 RESID 85 (E): CA 56.754 56.754 56.379 0.376 RESID 85 (E): CB 30.559 30.559 27.626 2.933 RESID 85 (E): H 8.202 8.202 8.771 -0.569 RESID 86 (A): N 126.437 126.437 120.527 5.910 RESID 86 (A): HA 4.051 4.051 4.104 -0.053 RESID 86 (A): CA 52.148 52.148 52.706 -0.558 RESID 86 (A): CB 19.460 19.460 19.717 -0.257 RESID 86 (A): H 8.323 8.323 8.032 0.291 RESID 87 (K): N 121.796 121.796 122.214 -0.418 RESID 87 (K): HA 4.347 4.347 4.205 0.142 RESID 87 (K): CA 56.297 56.297 56.431 -0.134 RESID 87 (K): CB 33.276 33.276 32.840 0.437 RESID 87 (K): H 8.333 8.333 8.346 -0.013 RESID 88 (L): N 125.576 125.576 120.015 5.561 RESID 88 (L): HA 3.907 3.907 4.066 -0.159 RESID 88 (L): CA 55.772 55.772 55.160 0.612 RESID 88 (L): CB 42.472 42.472 40.295 2.177 RESID 88 (L): H 8.444 8.444 8.602 -0.158 N HA C CA CB H RESID 2 (Q): 7.224 0.211 ----- 1.452 2.885 1.828 RESID 3 (H): 4.472 0.772 ----- -0.772 3.529 1.489 RESID 4 (A): 0.287 -0.195 ----- 1.545 0.027 -0.387 RESID 5 (S): -0.279 0.086 ----- 0.958 -0.453 0.545 RESID 6 (V): 1.421 0.386 ----- -0.593 1.105 0.137 RESID 7 (I): 1.560 0.171 ----- -0.595 1.139 0.927 RESID 8 (A): 0.084 -0.126 ----- 0.951 0.611 0.382 RESID 9 (Q): -4.277 -0.035 ----- 0.153 -0.430 -0.440 RESID 10 (F): 2.081 0.247 ----- -0.744 0.697 -0.503 RESID 11 (V): 0.641 -0.753 ----- 0.840 -0.278 0.615 RESID 12 (V): -2.691 0.117 ----- -1.087 -0.174 0.055 RESID 13 (E): 0.148 -0.258 ----- 1.152 0.328 -0.278 RESID 14 (E): -4.593 -0.366 ----- -1.939 -0.375 -0.450 RESID 15 (F): -0.539 0.323 ----- -0.155 -0.052 0.418 RESID 16 (L): -0.841 0.139 ----- 0.038 1.286 0.046 RESID 17 (P): ----- -0.016 ----- 0.926 -0.005 ----- RESID 18 (D): -1.034 0.010 ----- 1.542 0.562 -0.115 RESID 19 (V): 1.475 -0.028 ----- -0.000 -0.017 0.541 RESID 20 (A): -1.268 0.021 ----- 0.237 -0.976 0.294 RESID 21 (P): ----- -0.057 ----- 0.674 -0.301 ----- RESID 22 (A): -1.150 0.008 ----- -0.003 0.778 -0.266 RESID 23 (D): -1.674 -0.042 ----- -0.332 0.558 -0.039 RESID 24 (V): 0.922 -0.301 ----- 0.583 -1.083 -0.405 RESID 25 (D): 2.213 -0.165 ----- 1.526 0.356 -0.204 RESID 26 (V): -4.354 0.178 ----- 1.365 -0.634 -0.173 RESID 27 (D): -3.372 0.462 ----- -0.388 1.436 0.531 RESID 28 (L): 2.858 -0.494 ----- 1.889 -0.745 -0.084 RESID 29 (D): 0.887 0.213 ----- -1.223 0.080 0.003 RESID 30 (L): 4.592 -0.263 ----- -0.795 -0.274 1.441 RESID 31 (V): 3.638 0.533 ----- -1.870 0.803 0.743 RESID 32 (D): 6.003 0.005 ----- 0.439 0.669 0.664 RESID 33 (N): -5.085 0.154 ----- 0.181 -0.312 -0.276 RESID 34 (G): 0.231 ----- ----- 0.930 ----- -0.311 RESID 35 (V): 1.302 -0.000 ----- 0.081 -0.117 -0.024 RESID 36 (I): -1.611 -0.266 ----- -0.732 0.391 -0.511 RESID 37 (D): 1.410 0.023 ----- -0.934 -2.608 -0.125 RESID 38 (A): -2.527 -0.137 ----- 1.040 -0.202 -0.062 RESID 39 (L): -0.821 0.079 ----- 0.302 0.089 -0.689 RESID 40 (G): 4.180 ----- ----- 0.930 ----- 0.464 RESID 41 (L): -0.787 -0.134 ----- 1.115 0.495 0.186 RESID 42 (L): -4.358 0.189 ----- -0.449 -0.900 -0.496 RESID 43 (K): 0.979 0.265 ----- -0.296 0.222 -0.562 RESID 44 (V): 0.385 -0.155 ----- ----- 0.008 0.370 RESID 45 (I): -0.371 -0.254 ----- 1.971 1.057 0.299 RESID 46 (A): -2.569 -0.197 ----- 0.313 -0.187 -0.241 RESID 47 (W): 1.501 -0.280 ----- 2.059 -1.288 0.150 RESID 48 (L): -2.300 0.669 ----- 1.218 1.633 1.276 RESID 49 (E): 1.492 0.092 ----- 0.697 0.550 -0.021 RESID 50 (D): -1.073 -0.195 ----- 0.704 1.359 0.072 RESID 51 (R): -1.144 -0.452 ----- -2.028 -0.518 0.809 RESID 52 (F): -6.471 0.174 ----- -1.679 1.454 -0.478 RESID 53 (G): 1.845 ----- ----- 1.338 ----- -0.349 RESID 54 (I): 4.093 -0.583 ----- 1.598 -0.463 -0.617 RESID 55 (A): 6.511 -0.159 ----- 0.990 -0.779 0.049 RESID 56 (A): 0.555 0.169 ----- -1.176 0.440 0.096 RESID 57 (D): -1.733 0.165 ----- -1.403 0.729 -0.199 RESID 58 (D): 0.425 0.160 ----- -0.699 0.153 0.104 RESID 59 (V): 0.204 -0.076 ----- 1.351 -1.236 0.106 RESID 60 (E): -3.056 -0.090 ----- 0.594 -0.628 -0.017 RESID 61 (L): -0.990 -0.130 ----- 0.753 -1.170 -0.256 RESID 62 (S): -0.259 -0.119 ----- 0.007 -0.949 -0.097 RESID 63 (P): ----- -0.028 ----- 0.033 0.146 ----- RESID 64 (E): -2.940 -0.248 ----- -0.271 -0.494 -0.134 RESID 65 (H): -4.437 0.009 ----- -0.558 0.412 -0.664 RESID 66 (F): -0.574 0.262 ----- -2.213 1.317 -0.486 RESID 67 (R): -6.760 0.095 ----- -0.728 1.468 -1.132 RESID 68 (S): -2.008 0.123 ----- -0.615 0.947 0.893 RESID 69 (I): 0.066 -0.136 ----- 1.800 -0.256 0.630 RESID 70 (R): -0.544 -0.011 ----- 0.750 0.791 0.489 RESID 71 (S): 3.328 0.136 ----- 0.850 0.612 1.066 RESID 72 (I): 4.932 0.232 ----- 1.766 0.858 1.286 RESID 73 (D): 1.455 -0.337 ----- 1.752 3.791 0.228 RESID 74 (A): -4.195 0.001 ----- 0.157 -0.735 0.369 RESID 75 (F): 1.665 -0.030 ----- -0.523 -0.611 0.211 RESID 76 (V): 2.557 -0.393 ----- 0.106 0.090 0.104 RESID 77 (V): 0.455 -0.188 ----- 0.125 0.261 0.404 RESID 78 (G): 0.805 ----- ----- 0.414 ----- -0.105 RESID 79 (A): -0.663 0.250 ----- -1.261 0.588 0.449 RESID 80 (T): 0.375 -0.022 ----- -0.916 -0.140 -0.342 RESID 81 (T): 1.828 -0.206 ----- 1.140 0.636 -0.474 RESID 82 (P): ----- 0.235 ----- -0.038 0.041 ----- RESID 83 (P): ----- 0.015 ----- 0.466 -0.142 ----- RESID 84 (V): -0.394 -0.063 ----- 0.866 -0.295 0.115 RESID 85 (E): 4.836 0.382 ----- 0.376 2.933 -0.569 RESID 86 (A): 5.910 -0.053 ----- -0.558 -0.257 0.291 RESID 87 (K): -0.418 0.142 ----- -0.134 0.437 -0.013 RESID 88 (L): 5.561 -0.159 ----- 0.612 2.177 -0.158 DATA CS_STAT_INFO N RMS: 2.996 ppm Count: 83 Average Difference: -0.259 +/- 3.003 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 92 Average Difference: -0.020 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 87 Average Difference: -0.188 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 1.078 ppm Count: 84 Average Difference: -0.290 +/- 1.044 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 83 Average Difference: -0.108 +/- 0.547 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.668 120.668 116.082 4.586 RESID 1 (M): HA 4.484 4.484 4.588 -0.104 RESID 1 (M): CA 55.257 55.257 55.364 -0.107 RESID 1 (M): CB 34.517 34.517 32.952 1.565 RESID 1 (M): H 8.313 8.313 7.643 0.670 RESID 2 (Q): N 123.739 123.739 116.643 7.096 RESID 2 (Q): HA 4.030 4.030 4.292 -0.262 RESID 2 (Q): CA 57.874 57.874 56.900 0.974 RESID 2 (Q): CB 29.938 29.938 30.030 -0.092 RESID 2 (Q): H 9.455 9.455 8.463 0.992 RESID 3 (H): N 119.115 119.115 117.904 1.211 RESID 3 (H): HA 5.116 5.116 4.911 0.205 RESID 3 (H): CA 55.494 55.494 55.200 0.294 RESID 3 (H): CB 31.015 31.015 30.300 0.715 RESID 3 (H): H 9.783 9.783 8.450 1.333 RESID 4 (A): N 122.648 122.648 124.370 -1.722 RESID 4 (A): HA 3.903 3.903 4.068 -0.165 RESID 4 (A): CA 56.479 56.479 55.714 0.765 RESID 4 (A): CB 19.194 19.194 18.257 0.937 RESID 4 (A): H 7.551 7.551 7.857 -0.306 RESID 5 (S): N 112.599 112.599 113.466 -0.867 RESID 5 (S): HA 4.298 4.298 4.192 0.105 RESID 5 (S): CA 62.117 62.117 61.773 0.344 RESID 5 (S): CB 62.334 62.334 62.792 -0.458 RESID 5 (S): H 8.736 8.736 8.435 0.301 RESID 6 (V): N 122.866 122.866 122.577 0.289 RESID 6 (V): HA 4.105 4.105 3.809 0.296 RESID 6 (V): CA 65.732 65.732 66.471 -0.739 RESID 6 (V): CB 32.737 32.737 31.659 1.078 RESID 6 (V): H 7.660 7.660 7.488 0.172 RESID 7 (I): N 121.715 121.715 120.006 1.709 RESID 7 (I): HA 4.224 4.224 4.189 0.035 RESID 7 (I): CA 65.329 65.329 65.840 -0.510 RESID 7 (I): CB 38.693 38.693 37.538 1.155 RESID 7 (I): H 8.519 8.519 8.031 0.488 RESID 8 (A): N 121.373 121.373 121.700 -0.327 RESID 8 (A): HA 3.895 3.895 4.030 -0.135 RESID 8 (A): CA 56.257 56.257 55.391 0.866 RESID 8 (A): CB 18.640 18.640 18.050 0.590 RESID 8 (A): H 8.940 8.940 7.960 0.980 RESID 9 (Q): N 115.076 115.076 118.482 -3.406 RESID 9 (Q): HA 3.870 3.870 3.936 -0.066 RESID 9 (Q): CA 59.192 59.192 58.906 0.286 RESID 9 (Q): CB 28.138 28.138 28.664 -0.526 RESID 9 (Q): H 7.729 7.729 7.807 -0.078 RESID 10 (F): N 120.207 120.207 120.031 0.176 RESID 10 (F): HA 4.085 4.085 3.907 0.178 RESID 10 (F): CA 60.893 60.893 61.946 -1.053 RESID 10 (F): CB 38.932 38.932 38.083 0.849 RESID 10 (F): H 7.301 7.301 7.923 -0.622 RESID 11 (V): N 117.569 117.569 120.519 -2.950 RESID 11 (V): HA 3.307 3.307 3.934 -0.627 RESID 11 (V): CA 66.508 66.508 65.992 0.516 RESID 11 (V): CB 31.487 31.487 31.959 -0.472 RESID 11 (V): H 8.370 8.370 7.836 0.534 RESID 12 (V): N 117.909 117.909 119.729 -1.820 RESID 12 (V): HA 3.741 3.741 3.534 0.207 RESID 12 (V): CA 65.876 65.876 66.673 -0.797 RESID 12 (V): CB 31.312 31.312 31.763 -0.451 RESID 12 (V): H 8.294 8.294 7.660 0.634 RESID 13 (E): N 117.918 117.918 118.212 -0.294 RESID 13 (E): HA 3.742 3.742 3.974 -0.232 RESID 13 (E): CA 59.307 59.307 58.410 0.897 RESID 13 (E): CB 29.489 29.489 29.169 0.320 RESID 13 (E): H 7.750 7.750 8.134 -0.384 RESID 14 (E): N 113.478 113.478 117.961 -4.483 RESID 14 (E): HA 3.778 3.778 4.124 -0.346 RESID 14 (E): CA 56.800 56.800 58.761 -1.961 RESID 14 (E): CB 29.643 29.643 30.246 -0.603 RESID 14 (E): H 7.603 7.603 8.191 -0.588 RESID 15 (F): N 114.193 114.193 115.189 -0.996 RESID 15 (F): HA 4.939 4.939 4.583 0.356 RESID 15 (F): CA 58.095 58.095 58.413 -0.317 RESID 15 (F): CB 42.095 42.095 42.266 -0.171 RESID 15 (F): H 7.908 7.908 7.554 0.354 RESID 16 (L): N 121.492 121.492 121.864 -0.372 RESID 16 (L): HA 4.967 4.967 4.810 0.157 RESID 16 (L): CA 52.377 52.377 52.217 0.160 RESID 16 (L): CB 44.733 44.733 43.355 1.379 RESID 16 (L): H 8.015 8.015 7.997 0.018 RESID 17 (P): HA 4.383 4.383 4.431 -0.048 RESID 17 (P): CA 64.858 64.858 63.841 1.017 RESID 17 (P): CB 31.829 31.829 31.840 -0.011 RESID 18 (D): N 116.508 116.508 118.176 -1.668 RESID 18 (D): HA 4.568 4.568 4.682 -0.114 RESID 18 (D): CA 54.688 54.688 54.139 0.549 RESID 18 (D): CB 40.626 40.626 40.588 0.038 RESID 18 (D): H 8.399 8.399 8.562 -0.163 RESID 19 (V): N 122.135 122.135 120.585 1.550 RESID 19 (V): HA 4.118 4.118 4.155 -0.037 RESID 19 (V): CA 61.293 61.293 60.285 1.008 RESID 19 (V): CB 33.582 33.582 33.107 0.475 RESID 19 (V): H 7.760 7.760 7.264 0.496 RESID 20 (A): N 129.301 129.301 130.828 -1.527 RESID 20 (A): HA 4.599 4.599 4.505 0.094 RESID 20 (A): CA 50.270 50.270 50.285 -0.014 RESID 20 (A): CB 17.428 17.428 18.297 -0.869 RESID 20 (A): H 8.761 8.761 8.392 0.369 RESID 21 (P): HA 4.077 4.077 4.155 -0.078 RESID 21 (P): CA 66.203 66.203 65.450 0.754 RESID 21 (P): CB 31.408 31.408 31.778 -0.370 RESID 22 (A): N 116.106 116.106 117.744 -1.638 RESID 22 (A): HA 4.117 4.117 4.133 -0.016 RESID 22 (A): CA 53.996 53.996 54.113 -0.117 RESID 22 (A): CB 18.844 18.844 18.205 0.639 RESID 22 (A): H 8.064 8.064 7.915 0.149 RESID 23 (D): N 115.541 115.541 117.831 -2.290 RESID 23 (D): HA 4.677 4.677 4.638 0.039 RESID 23 (D): CA 54.336 54.336 54.032 0.304 RESID 23 (D): CB 41.353 41.353 41.111 0.242 RESID 23 (D): H 8.003 8.003 8.203 -0.200 RESID 24 (V): N 121.517 121.517 120.741 0.776 RESID 24 (V): HA 3.821 3.821 4.182 -0.361 RESID 24 (V): CA 62.345 62.345 61.567 0.778 RESID 24 (V): CB 31.733 31.733 33.491 -1.758 RESID 24 (V): H 7.069 7.069 7.449 -0.380 RESID 25 (D): N 129.329 129.329 126.804 2.525 RESID 25 (D): HA 4.574 4.574 4.822 -0.248 RESID 25 (D): CA 54.566 54.566 53.670 0.896 RESID 25 (D): CB 42.333 42.333 41.645 0.688 RESID 25 (D): H 8.474 8.474 8.694 -0.220 RESID 26 (V): N 121.920 121.920 118.712 3.208 RESID 26 (V): HA 4.108 4.108 3.953 0.155 RESID 26 (V): CA 64.518 64.518 63.799 0.719 RESID 26 (V): CB 31.198 31.198 32.221 -1.023 RESID 26 (V): H 8.591 8.591 8.356 0.235 RESID 27 (D): N 116.286 116.286 118.282 -1.996 RESID 27 (D): HA 5.145 5.145 4.642 0.503 RESID 27 (D): CA 54.181 54.181 54.357 -0.176 RESID 27 (D): CB 42.575 42.575 40.734 1.841 RESID 27 (D): H 8.609 8.609 7.955 0.654 RESID 28 (L): N 125.116 125.116 121.771 3.345 RESID 28 (L): HA 4.011 4.011 4.500 -0.489 RESID 28 (L): CA 56.087 56.087 54.388 1.699 RESID 28 (L): CB 43.321 43.321 43.896 -0.575 RESID 28 (L): H 7.374 7.374 7.348 0.026 RESID 29 (D): N 125.924 125.924 124.575 1.349 RESID 29 (D): HA 4.834 4.834 4.583 0.251 RESID 29 (D): CA 53.920 53.920 55.222 -1.302 RESID 29 (D): CB 41.379 41.379 41.315 0.064 RESID 29 (D): H 8.699 8.699 8.683 0.016 RESID 30 (L): N 129.975 129.975 124.409 5.566 RESID 30 (L): HA 3.917 3.917 4.235 -0.318 RESID 30 (L): CA 56.388 56.388 57.285 -0.897 RESID 30 (L): CB 42.239 42.239 42.512 -0.273 RESID 30 (L): H 9.718 9.718 8.262 1.456 RESID 31 (V): N 121.212 121.212 115.255 5.957 RESID 31 (V): HA 4.193 4.193 3.755 0.438 RESID 31 (V): CA 64.433 64.433 65.299 -0.866 RESID 31 (V): CB 32.175 32.175 30.723 1.452 RESID 31 (V): H 8.163 8.163 7.515 0.648 RESID 32 (D): N 124.893 124.893 119.496 5.397 RESID 32 (D): HA 4.358 4.358 4.336 0.022 RESID 32 (D): CA 57.225 57.225 56.725 0.500 RESID 32 (D): CB 40.735 40.735 40.004 0.731 RESID 32 (D): H 9.385 9.385 8.743 0.642 RESID 33 (N): N 111.484 111.484 116.375 -4.891 RESID 33 (N): HA 4.720 4.720 4.593 0.127 RESID 33 (N): CA 53.886 53.886 53.657 0.229 RESID 33 (N): CB 39.006 39.006 38.957 0.049 RESID 33 (N): H 7.396 7.396 7.586 -0.190 RESID 34 (G): N 106.957 106.957 105.773 1.184 RESID 34 (G): CA 46.607 46.607 45.770 0.837 RESID 34 (G): H 7.618 7.618 7.957 -0.339 RESID 35 (V): N 120.424 120.424 118.693 1.731 RESID 35 (V): HA 3.766 3.766 3.549 0.217 RESID 35 (V): CA 65.125 65.125 64.676 0.449 RESID 35 (V): CB 31.879 31.879 32.052 -0.173 RESID 35 (V): H 7.792 7.792 7.745 0.047 RESID 36 (I): N 116.364 116.364 120.244 -3.880 RESID 36 (I): HA 3.737 3.737 3.869 -0.132 RESID 36 (I): CA 60.685 60.685 61.942 -1.257 RESID 36 (I): CB 38.807 38.807 37.192 1.615 RESID 36 (I): H 7.331 7.331 7.984 -0.653 RESID 37 (D): N 127.306 127.306 127.977 -0.671 RESID 37 (D): HA 4.664 4.664 4.812 -0.148 RESID 37 (D): CA 51.616 51.616 52.920 -1.304 RESID 37 (D): CB 41.209 41.209 42.568 -1.359 RESID 37 (D): H 7.874 7.874 7.879 -0.005 RESID 38 (A): N 120.352 120.352 122.572 -2.220 RESID 38 (A): HA 3.995 3.995 4.088 -0.093 RESID 38 (A): CA 56.292 56.292 55.316 0.976 RESID 38 (A): CB 18.312 18.312 18.617 -0.305 RESID 38 (A): H 8.244 8.244 8.309 -0.065 RESID 39 (L): N 117.438 117.438 119.450 -2.012 RESID 39 (L): HA 4.250 4.250 4.232 0.018 RESID 39 (L): CA 57.355 57.355 57.484 -0.130 RESID 39 (L): CB 41.236 41.236 40.977 0.259 RESID 39 (L): H 7.688 7.688 8.350 -0.662 RESID 40 (G): N 112.015 112.015 107.229 4.786 RESID 40 (G): CA 48.099 48.099 47.201 0.898 RESID 40 (G): H 8.732 8.732 8.306 0.426 RESID 41 (L): N 122.983 122.983 123.341 -0.358 RESID 41 (L): HA 3.851 3.851 4.073 -0.222 RESID 41 (L): CA 58.332 58.332 57.620 0.712 RESID 41 (L): CB 41.639 41.639 41.945 -0.306 RESID 41 (L): H 8.548 8.548 7.990 0.558 RESID 42 (L): N 116.076 116.076 119.936 -3.860 RESID 42 (L): HA 4.028 4.028 3.882 0.146 RESID 42 (L): CA 58.064 58.064 58.531 -0.466 RESID 42 (L): CB 40.940 40.940 41.813 -0.874 RESID 42 (L): H 7.168 7.168 7.632 -0.464 RESID 43 (K): N 119.831 119.831 119.075 0.756 RESID 43 (K): HA 4.284 4.284 4.063 0.221 RESID 43 (K): CA 59.644 59.644 59.868 -0.224 RESID 43 (K): CB 32.527 32.527 32.322 0.206 RESID 43 (K): H 7.640 7.640 8.306 -0.666 RESID 44 (V): N 121.046 121.046 120.180 0.866 RESID 44 (V): HA 3.949 3.949 4.056 -0.107 RESID 44 (V): CB 31.643 31.643 31.616 0.028 RESID 44 (V): H 8.269 8.269 7.890 0.379 RESID 45 (I): N 119.333 119.333 119.712 -0.379 RESID 45 (I): HA 3.404 3.404 3.596 -0.192 RESID 45 (I): CA 66.148 66.148 64.680 1.468 RESID 45 (I): CB 38.277 38.277 37.156 1.121 RESID 45 (I): H 8.145 8.145 7.781 0.364 RESID 46 (A): N 121.213 121.213 123.385 -2.172 RESID 46 (A): HA 4.257 4.257 4.099 0.158 RESID 46 (A): CA 55.164 55.164 55.173 -0.009 RESID 46 (A): CB 18.368 18.368 18.393 -0.025 RESID 46 (A): H 7.792 7.792 8.052 -0.260 RESID 47 (W): N 121.416 121.416 120.030 1.386 RESID 47 (W): HA 4.234 4.234 4.445 -0.211 RESID 47 (W): CA 61.670 61.670 59.505 2.165 RESID 47 (W): CB 28.239 28.239 29.398 -1.159 RESID 47 (W): H 8.093 8.093 7.987 0.106 RESID 48 (L): N 118.963 118.963 121.111 -2.148 RESID 48 (L): HA 3.586 3.586 2.772 0.814 RESID 48 (L): CA 58.195 58.195 57.584 0.611 RESID 48 (L): CB 42.251 42.251 41.139 1.112 RESID 48 (L): H 8.693 8.693 7.336 1.357 RESID 49 (E): N 119.131 119.131 117.374 1.757 RESID 49 (E): HA 4.050 4.050 3.975 0.075 RESID 49 (E): CA 59.862 59.862 58.916 0.946 RESID 49 (E): CB 29.586 29.586 28.728 0.858 RESID 49 (E): H 7.771 7.771 7.779 -0.008 RESID 50 (D): N 119.941 119.941 120.407 -0.466 RESID 50 (D): HA 4.237 4.237 4.415 -0.178 RESID 50 (D): CA 57.355 57.355 56.472 0.883 RESID 50 (D): CB 42.383 42.383 40.758 1.625 RESID 50 (D): H 7.697 7.697 7.571 0.126 RESID 51 (R): N 116.911 116.911 117.928 -1.017 RESID 51 (R): HA 3.736 3.736 4.006 -0.270 RESID 51 (R): CA 56.364 56.364 58.359 -1.995 RESID 51 (R): CB 29.315 29.315 30.224 -0.909 RESID 51 (R): H 8.881 8.881 7.746 1.135 RESID 52 (F): N 112.328 112.328 116.534 -4.206 RESID 52 (F): HA 4.675 4.675 4.613 0.062 RESID 52 (F): CA 57.413 57.413 58.014 -0.601 RESID 52 (F): CB 40.892 40.892 39.332 1.560 RESID 52 (F): H 7.284 7.284 7.524 -0.240 RESID 53 (G): N 109.826 109.826 108.736 1.090 RESID 53 (G): CA 46.801 46.801 45.585 1.216 RESID 53 (G): H 7.427 7.427 7.874 -0.447 RESID 54 (I): N 119.127 119.127 115.310 3.817 RESID 54 (I): HA 3.951 3.951 4.510 -0.559 RESID 54 (I): CA 60.685 60.685 59.319 1.366 RESID 54 (I): CB 39.490 39.490 39.694 -0.204 RESID 54 (I): H 6.876 6.876 7.542 -0.666 RESID 55 (A): N 129.823 129.823 124.583 5.240 RESID 55 (A): HA 4.414 4.414 4.615 -0.201 RESID 55 (A): CA 51.610 51.610 50.348 1.262 RESID 55 (A): CB 19.262 19.262 20.379 -1.117 RESID 55 (A): H 8.499 8.499 8.484 0.015 RESID 56 (A): N 126.300 126.300 126.750 -0.450 RESID 56 (A): HA 4.269 4.269 4.034 0.235 RESID 56 (A): CA 53.474 53.474 54.279 -0.805 RESID 56 (A): CB 19.244 19.244 18.472 0.772 RESID 56 (A): H 8.641 8.641 8.866 -0.225 RESID 57 (D): N 116.395 116.395 117.962 -1.567 RESID 57 (D): HA 4.479 4.479 4.352 0.127 RESID 57 (D): CA 55.226 55.226 56.330 -1.104 RESID 57 (D): CB 40.922 40.922 40.450 0.472 RESID 57 (D): H 8.337 8.337 8.543 -0.206 RESID 58 (D): N 118.557 118.557 118.024 0.533 RESID 58 (D): HA 4.636 4.636 4.403 0.233 RESID 58 (D): CA 55.144 55.144 55.424 -0.280 RESID 58 (D): CB 41.504 41.504 40.941 0.563 RESID 58 (D): H 8.027 8.027 7.907 0.120 RESID 59 (V): N 118.898 118.898 119.182 -0.284 RESID 59 (V): HA 4.176 4.176 4.245 -0.069 RESID 59 (V): CA 62.300 62.300 60.945 1.355 RESID 59 (V): CB 33.078 33.078 34.948 -1.870 RESID 59 (V): H 7.716 7.716 7.490 0.226 RESID 60 (E): N 122.888 122.888 125.431 -2.543 RESID 60 (E): HA 4.284 4.284 4.401 -0.117 RESID 60 (E): CA 56.546 56.546 56.137 0.409 RESID 60 (E): CB 29.782 29.782 30.544 -0.762 RESID 60 (E): H 8.367 8.367 8.354 0.013 RESID 61 (L): N 124.827 124.827 122.947 1.880 RESID 61 (L): HA 4.358 4.358 4.407 -0.049 RESID 61 (L): CA 54.816 54.816 54.657 0.159 RESID 61 (L): CB 41.937 41.937 42.790 -0.853 RESID 61 (L): H 8.198 8.198 8.317 -0.119 RESID 62 (S): N 118.715 118.715 119.209 -0.494 RESID 62 (S): HA 4.809 4.809 5.026 -0.217 RESID 62 (S): CA 55.732 55.732 54.800 0.932 RESID 62 (S): CB 64.017 64.017 65.136 -1.119 RESID 62 (S): H 8.137 8.137 8.317 -0.180 RESID 63 (P): HA 4.253 4.253 4.317 -0.064 RESID 63 (P): CA 64.896 64.896 65.289 -0.393 RESID 63 (P): CB 32.052 32.052 31.809 0.243 RESID 64 (E): N 116.554 116.554 119.019 -2.465 RESID 64 (E): HA 3.873 3.873 4.143 -0.270 RESID 64 (E): CA 58.719 58.719 58.806 -0.087 RESID 64 (E): CB 28.681 28.681 29.230 -0.549 RESID 64 (E): H 8.316 8.316 8.479 -0.163 RESID 65 (H): N 115.487 115.487 119.810 -4.323 RESID 65 (H): HA 4.280 4.280 4.147 0.133 RESID 65 (H): CA 57.652 57.652 58.035 -0.383 RESID 65 (H): CB 29.882 29.882 29.380 0.502 RESID 65 (H): H 7.274 7.274 8.302 -1.028 RESID 66 (F): N 116.127 116.127 116.375 -0.248 RESID 66 (F): HA 4.766 4.766 4.693 0.073 RESID 66 (F): CA 55.782 55.782 57.299 -1.517 RESID 66 (F): CB 38.908 38.908 37.848 1.060 RESID 66 (F): H 7.239 7.239 7.723 -0.484 RESID 67 (R): N 112.468 112.468 119.594 -7.126 RESID 67 (R): HA 4.085 4.085 4.019 0.066 RESID 67 (R): CA 58.287 58.287 59.151 -0.864 RESID 67 (R): CB 31.760 31.760 30.518 1.242 RESID 67 (R): H 6.628 6.628 7.814 -1.186 RESID 68 (S): N 109.305 109.305 110.635 -1.330 RESID 68 (S): HA 4.980 4.980 4.826 0.154 RESID 68 (S): CA 55.785 55.785 56.881 -1.096 RESID 68 (S): CB 67.691 67.691 65.918 1.773 RESID 68 (S): H 8.145 8.145 7.377 0.768 RESID 69 (I): N 122.602 122.602 123.425 -0.823 RESID 69 (I): HA 3.676 3.676 3.757 -0.081 RESID 69 (I): CA 66.754 66.754 65.921 0.833 RESID 69 (I): CB 37.296 37.296 37.601 -0.305 RESID 69 (I): H 9.775 9.775 9.154 0.621 RESID 70 (R): N 118.764 118.764 118.798 -0.034 RESID 70 (R): HA 3.955 3.955 3.949 0.006 RESID 70 (R): CA 60.533 60.533 59.394 1.139 RESID 70 (R): CB 30.418 30.418 29.101 1.317 RESID 70 (R): H 8.910 8.910 8.340 0.570 RESID 71 (S): N 117.670 117.670 115.415 2.255 RESID 71 (S): HA 4.330 4.330 4.253 0.077 RESID 71 (S): CA 62.287 62.287 61.015 1.272 RESID 71 (S): CB 63.278 63.278 62.772 0.506 RESID 71 (S): H 8.518 8.518 7.452 1.066 RESID 72 (I): N 127.447 127.447 122.997 4.450 RESID 72 (I): HA 3.910 3.910 3.217 0.693 RESID 72 (I): CA 66.811 66.811 65.704 1.107 RESID 72 (I): CB 38.398 38.398 37.489 0.909 RESID 72 (I): H 8.762 8.762 7.806 0.956 RESID 73 (D): N 121.636 121.636 120.044 1.592 RESID 73 (D): HA 4.013 4.013 4.347 -0.334 RESID 73 (D): CA 59.148 59.148 57.466 1.682 RESID 73 (D): CB 43.540 43.540 40.667 2.873 RESID 73 (D): H 8.677 8.677 7.966 0.711 RESID 74 (A): N 118.793 118.793 121.904 -3.111 RESID 74 (A): HA 4.044 4.044 4.077 -0.033 RESID 74 (A): CA 55.321 55.321 54.899 0.422 RESID 74 (A): CB 17.945 17.945 18.360 -0.415 RESID 74 (A): H 8.005 8.005 7.663 0.342 RESID 75 (F): N 121.235 121.235 120.093 1.142 RESID 75 (F): HA 4.038 4.038 4.045 -0.007 RESID 75 (F): CA 61.015 61.015 62.029 -1.014 RESID 75 (F): CB 38.837 38.837 39.379 -0.542 RESID 75 (F): H 8.353 8.353 8.420 -0.067 RESID 76 (V): N 120.866 120.866 119.017 1.849 RESID 76 (V): HA 2.943 2.943 3.525 -0.582 RESID 76 (V): CA 66.901 66.901 65.976 0.925 RESID 76 (V): CB 31.247 31.247 30.904 0.343 RESID 76 (V): H 8.544 8.544 8.356 0.188 RESID 77 (V): N 121.408 121.408 119.389 2.019 RESID 77 (V): HA 3.495 3.495 3.691 -0.196 RESID 77 (V): CA 66.833 66.833 66.441 0.392 RESID 77 (V): CB 31.930 31.930 31.051 0.879 RESID 77 (V): H 8.708 8.708 8.393 0.315 RESID 78 (G): N 106.402 106.402 107.148 -0.746 RESID 78 (G): CA 46.840 46.840 47.049 -0.209 RESID 78 (G): H 7.945 7.945 8.598 -0.653 RESID 79 (A): N 121.146 121.146 122.429 -1.283 RESID 79 (A): HA 4.207 4.207 3.977 0.230 RESID 79 (A): CA 52.929 52.929 54.436 -1.507 RESID 79 (A): CB 19.261 19.261 18.316 0.945 RESID 79 (A): H 7.639 7.639 7.513 0.126 RESID 80 (T): N 107.668 107.668 108.040 -0.372 RESID 80 (T): HA 4.443 4.443 4.184 0.259 RESID 80 (T): CA 61.406 61.406 63.446 -2.040 RESID 80 (T): CB 70.767 70.767 69.489 1.278 RESID 80 (T): H 7.449 7.449 7.495 -0.046 RESID 81 (T): N 119.953 119.953 116.663 3.290 RESID 81 (T): HA 4.665 4.665 4.813 -0.148 RESID 81 (T): CA 60.412 60.412 59.435 0.977 RESID 81 (T): CB 70.113 70.113 70.417 -0.304 RESID 81 (T): H 7.685 7.685 7.970 -0.285 RESID 82 (P): HA 4.689 4.689 4.434 0.255 RESID 82 (P): CA 61.688 61.688 62.504 -0.816 RESID 82 (P): CB 30.969 30.969 30.932 0.037 RESID 83 (P): HA 4.481 4.481 4.295 0.186 RESID 83 (P): CA 62.931 62.931 62.754 0.177 RESID 83 (P): CB 32.193 32.193 32.300 -0.107 RESID 84 (V): N 120.691 120.691 121.759 -1.068 RESID 84 (V): HA 4.093 4.093 4.153 -0.060 RESID 84 (V): CA 62.339 62.339 61.118 1.221 RESID 84 (V): CB 32.851 32.851 33.438 -0.587 RESID 84 (V): H 8.257 8.257 8.038 0.219 RESID 85 (E): N 127.655 127.655 125.468 2.187 RESID 85 (E): HA 4.284 4.284 3.890 0.394 RESID 85 (E): CA 56.754 56.754 56.487 0.267 RESID 85 (E): CB 30.559 30.559 27.588 2.971 RESID 85 (E): H 8.202 8.202 8.718 -0.516 RESID 86 (A): N 126.437 126.437 120.124 6.313 RESID 86 (A): HA 4.051 4.051 4.105 -0.054 RESID 86 (A): CA 52.148 52.148 52.485 -0.337 RESID 86 (A): CB 19.460 19.460 19.631 -0.171 RESID 86 (A): H 8.323 8.323 7.889 0.434 RESID 87 (K): N 121.796 121.796 120.215 1.581 RESID 87 (K): HA 4.347 4.347 4.013 0.334 RESID 87 (K): CA 56.297 56.297 57.965 -1.668 RESID 87 (K): CB 33.276 33.276 32.529 0.747 RESID 87 (K): H 8.333 8.333 8.516 -0.183 RESID 88 (L): N 125.576 125.576 120.817 4.759 RESID 88 (L): HA 3.907 3.907 4.456 -0.549 RESID 88 (L): CA 55.772 55.772 54.189 1.583 RESID 88 (L): CB 42.472 42.472 42.383 0.089 RESID 88 (L): H 8.444 8.444 7.657 0.787 N HA C CA CB H RESID 2 (Q): 7.096 -0.262 ----- 0.974 -0.092 0.992 RESID 3 (H): 1.211 0.205 ----- 0.294 0.715 1.333 RESID 4 (A): -1.722 -0.165 ----- 0.765 0.937 -0.306 RESID 5 (S): -0.867 0.105 ----- 0.344 -0.458 0.301 RESID 6 (V): 0.289 0.296 ----- -0.739 1.078 0.172 RESID 7 (I): 1.709 0.035 ----- -0.510 1.155 0.488 RESID 8 (A): -0.327 -0.135 ----- 0.866 0.590 0.980 RESID 9 (Q): -3.406 -0.066 ----- 0.286 -0.526 -0.078 RESID 10 (F): 0.176 0.178 ----- -1.053 0.849 -0.622 RESID 11 (V): -2.950 -0.627 ----- 0.516 -0.472 0.534 RESID 12 (V): -1.820 0.207 ----- -0.797 -0.451 0.634 RESID 13 (E): -0.294 -0.232 ----- 0.897 0.320 -0.384 RESID 14 (E): -4.483 -0.346 ----- -1.961 -0.603 -0.588 RESID 15 (F): -0.996 0.356 ----- -0.317 -0.171 0.354 RESID 16 (L): -0.372 0.157 ----- 0.160 1.379 0.018 RESID 17 (P): ----- -0.048 ----- 1.017 -0.011 ----- RESID 18 (D): -1.668 -0.114 ----- 0.549 0.038 -0.163 RESID 19 (V): 1.550 -0.037 ----- 1.008 0.475 0.496 RESID 20 (A): -1.527 0.094 ----- -0.014 -0.869 0.369 RESID 21 (P): ----- -0.078 ----- 0.754 -0.370 ----- RESID 22 (A): -1.638 -0.016 ----- -0.117 0.639 0.149 RESID 23 (D): -2.290 0.039 ----- 0.304 0.242 -0.200 RESID 24 (V): 0.776 -0.361 ----- 0.778 -1.758 -0.380 RESID 25 (D): 2.525 -0.248 ----- 0.896 0.688 -0.220 RESID 26 (V): 3.208 0.155 ----- 0.719 -1.023 0.235 RESID 27 (D): -1.996 0.503 ----- -0.176 1.841 0.654 RESID 28 (L): 3.345 -0.489 ----- 1.699 -0.575 0.026 RESID 29 (D): 1.349 0.251 ----- -1.302 0.064 0.016 RESID 30 (L): 5.566 -0.318 ----- -0.897 -0.273 1.456 RESID 31 (V): 5.957 0.438 ----- -0.866 1.452 0.648 RESID 32 (D): 5.397 0.022 ----- 0.500 0.731 0.642 RESID 33 (N): -4.891 0.127 ----- 0.229 0.049 -0.190 RESID 34 (G): 1.184 ----- ----- 0.837 ----- -0.339 RESID 35 (V): 1.731 0.217 ----- 0.449 -0.173 0.047 RESID 36 (I): -3.880 -0.132 ----- -1.257 1.615 -0.653 RESID 37 (D): -0.671 -0.148 ----- -1.304 -1.359 -0.005 RESID 38 (A): -2.220 -0.093 ----- 0.976 -0.305 -0.065 RESID 39 (L): -2.012 0.018 ----- -0.130 0.259 -0.662 RESID 40 (G): 4.786 ----- ----- 0.898 ----- 0.426 RESID 41 (L): -0.358 -0.222 ----- 0.712 -0.306 0.558 RESID 42 (L): -3.860 0.146 ----- -0.466 -0.874 -0.464 RESID 43 (K): 0.756 0.221 ----- -0.224 0.206 -0.666 RESID 44 (V): 0.866 -0.107 ----- ----- 0.028 0.379 RESID 45 (I): -0.379 -0.192 ----- 1.468 1.121 0.364 RESID 46 (A): -2.172 0.158 ----- -0.009 -0.025 -0.260 RESID 47 (W): 1.386 -0.211 ----- 2.165 -1.159 0.106 RESID 48 (L): -2.148 0.814 ----- 0.611 1.112 1.357 RESID 49 (E): 1.757 0.075 ----- 0.946 0.858 -0.008 RESID 50 (D): -0.466 -0.178 ----- 0.883 1.625 0.126 RESID 51 (R): -1.017 -0.270 ----- -1.995 -0.909 1.135 RESID 52 (F): -4.206 0.062 ----- -0.601 1.560 -0.240 RESID 53 (G): 1.090 ----- ----- 1.216 ----- -0.447 RESID 54 (I): 3.817 -0.559 ----- 1.366 -0.204 -0.666 RESID 55 (A): 5.240 -0.201 ----- 1.262 -1.117 0.015 RESID 56 (A): -0.450 0.235 ----- -0.805 0.772 -0.225 RESID 57 (D): -1.567 0.127 ----- -1.104 0.472 -0.206 RESID 58 (D): 0.533 0.233 ----- -0.280 0.563 0.120 RESID 59 (V): -0.284 -0.069 ----- 1.355 -1.870 0.226 RESID 60 (E): -2.543 -0.117 ----- 0.409 -0.762 0.013 RESID 61 (L): 1.880 -0.049 ----- 0.159 -0.853 -0.119 RESID 62 (S): -0.494 -0.217 ----- 0.932 -1.119 -0.180 RESID 63 (P): ----- -0.064 ----- -0.393 0.243 ----- RESID 64 (E): -2.465 -0.270 ----- -0.087 -0.549 -0.163 RESID 65 (H): -4.323 0.133 ----- -0.383 0.502 -1.028 RESID 66 (F): -0.248 0.073 ----- -1.517 1.060 -0.484 RESID 67 (R): -7.126 0.066 ----- -0.864 1.242 -1.186 RESID 68 (S): -1.330 0.154 ----- -1.096 1.773 0.768 RESID 69 (I): -0.823 -0.081 ----- 0.833 -0.305 0.621 RESID 70 (R): -0.034 0.006 ----- 1.139 1.317 0.570 RESID 71 (S): 2.255 0.077 ----- 1.272 0.506 1.066 RESID 72 (I): 4.450 0.693 ----- 1.107 0.909 0.956 RESID 73 (D): 1.592 -0.334 ----- 1.682 2.873 0.711 RESID 74 (A): -3.111 -0.033 ----- 0.422 -0.415 0.342 RESID 75 (F): 1.142 -0.007 ----- -1.014 -0.542 -0.067 RESID 76 (V): 1.849 -0.582 ----- 0.925 0.343 0.188 RESID 77 (V): 2.019 -0.196 ----- 0.392 0.879 0.315 RESID 78 (G): -0.746 ----- ----- -0.209 ----- -0.653 RESID 79 (A): -1.283 0.230 ----- -1.507 0.945 0.126 RESID 80 (T): -0.372 0.259 ----- -2.040 1.278 -0.046 RESID 81 (T): 3.290 -0.148 ----- 0.977 -0.304 -0.285 RESID 82 (P): ----- 0.255 ----- -0.816 0.037 ----- RESID 83 (P): ----- 0.186 ----- 0.177 -0.107 ----- RESID 84 (V): -1.068 -0.060 ----- 1.221 -0.587 0.219 RESID 85 (E): 2.187 0.394 ----- 0.267 2.971 -0.516 RESID 86 (A): 6.313 -0.054 ----- -0.337 -0.171 0.434 RESID 87 (K): 1.581 0.334 ----- -1.668 0.747 -0.183 RESID 88 (L): 4.759 -0.549 ----- 1.583 0.089 0.787 DATA CS_STAT_INFO N RMS: 2.820 ppm Count: 83 Average Difference: -0.220 +/- 2.828 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 92 Average Difference: -0.012 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.964 ppm Count: 87 Average Difference: -0.152 +/- 0.958 ppm DATA CS_STAT_INFO CB RMS: 0.971 ppm Count: 84 Average Difference: -0.251 +/- 0.944 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 83 Average Difference: -0.123 +/- 0.544 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.668 120.668 120.970 -0.302 RESID 1 (M): HA 4.484 4.484 4.154 0.330 RESID 1 (M): CA 55.257 55.257 57.520 -2.263 RESID 1 (M): CB 34.517 34.517 33.138 1.379 RESID 1 (M): H 8.313 8.313 8.467 -0.154 RESID 2 (Q): N 123.739 123.739 114.103 9.636 RESID 2 (Q): HA 4.030 4.030 3.724 0.306 RESID 2 (Q): CA 57.874 57.874 56.351 1.523 RESID 2 (Q): CB 29.938 29.938 26.979 2.959 RESID 2 (Q): H 9.455 9.455 8.262 1.193 RESID 3 (H): N 119.115 119.115 110.013 9.102 RESID 3 (H): HA 5.116 5.116 4.376 0.740 RESID 3 (H): CA 55.494 55.494 56.235 -0.741 RESID 3 (H): CB 31.015 31.015 27.650 3.365 RESID 3 (H): H 9.783 9.783 8.136 1.647 RESID 4 (A): N 122.648 122.648 121.851 0.797 RESID 4 (A): HA 3.903 3.903 4.177 -0.274 RESID 4 (A): CA 56.479 56.479 55.415 1.064 RESID 4 (A): CB 19.194 19.194 19.278 -0.084 RESID 4 (A): H 7.551 7.551 8.002 -0.451 RESID 5 (S): N 112.599 112.599 115.137 -2.538 RESID 5 (S): HA 4.298 4.298 4.214 0.084 RESID 5 (S): CA 62.117 62.117 61.746 0.371 RESID 5 (S): CB 62.334 62.334 62.353 -0.019 RESID 5 (S): H 8.736 8.736 8.409 0.327 RESID 6 (V): N 122.866 122.866 122.600 0.266 RESID 6 (V): HA 4.105 4.105 3.750 0.355 RESID 6 (V): CA 65.732 65.732 66.612 -0.880 RESID 6 (V): CB 32.737 32.737 31.873 0.864 RESID 6 (V): H 7.660 7.660 7.881 -0.221 RESID 7 (I): N 121.715 121.715 119.999 1.716 RESID 7 (I): HA 4.224 4.224 3.940 0.284 RESID 7 (I): CA 65.329 65.329 65.767 -0.438 RESID 7 (I): CB 38.693 38.693 37.579 1.114 RESID 7 (I): H 8.519 8.519 7.736 0.783 RESID 8 (A): N 121.373 121.373 121.674 -0.301 RESID 8 (A): HA 3.895 3.895 4.044 -0.149 RESID 8 (A): CA 56.257 56.257 55.421 0.836 RESID 8 (A): CB 18.640 18.640 18.144 0.496 RESID 8 (A): H 8.940 8.940 7.893 1.047 RESID 9 (Q): N 115.076 115.076 118.353 -3.277 RESID 9 (Q): HA 3.870 3.870 3.990 -0.120 RESID 9 (Q): CA 59.192 59.192 58.885 0.307 RESID 9 (Q): CB 28.138 28.138 28.719 -0.581 RESID 9 (Q): H 7.729 7.729 8.216 -0.487 RESID 10 (F): N 120.207 120.207 120.769 -0.562 RESID 10 (F): HA 4.085 4.085 4.074 0.011 RESID 10 (F): CA 60.893 60.893 61.876 -0.983 RESID 10 (F): CB 38.932 38.932 39.048 -0.116 RESID 10 (F): H 7.301 7.301 8.639 -1.338 RESID 11 (V): N 117.569 117.569 117.922 -0.353 RESID 11 (V): HA 3.307 3.307 4.148 -0.841 RESID 11 (V): CA 66.508 66.508 65.026 1.482 RESID 11 (V): CB 31.487 31.487 30.692 0.795 RESID 11 (V): H 8.370 8.370 8.023 0.347 RESID 12 (V): N 117.909 117.909 121.376 -3.467 RESID 12 (V): HA 3.741 3.741 3.694 0.047 RESID 12 (V): CA 65.876 65.876 67.064 -1.188 RESID 12 (V): CB 31.312 31.312 31.347 -0.035 RESID 12 (V): H 8.294 8.294 7.866 0.428 RESID 13 (E): N 117.918 117.918 119.163 -1.245 RESID 13 (E): HA 3.742 3.742 3.987 -0.245 RESID 13 (E): CA 59.307 59.307 58.985 0.322 RESID 13 (E): CB 29.489 29.489 29.291 0.198 RESID 13 (E): H 7.750 7.750 8.237 -0.487 RESID 14 (E): N 113.478 113.478 118.385 -4.907 RESID 14 (E): HA 3.778 3.778 3.880 -0.102 RESID 14 (E): CA 56.800 56.800 58.996 -2.196 RESID 14 (E): CB 29.643 29.643 29.833 -0.190 RESID 14 (E): H 7.603 7.603 8.132 -0.529 RESID 15 (F): N 114.193 114.193 114.854 -0.661 RESID 15 (F): HA 4.939 4.939 4.688 0.251 RESID 15 (F): CA 58.095 58.095 59.593 -1.498 RESID 15 (F): CB 42.095 42.095 41.485 0.610 RESID 15 (F): H 7.908 7.908 7.650 0.258 RESID 16 (L): N 121.492 121.492 120.623 0.869 RESID 16 (L): HA 4.967 4.967 4.879 0.088 RESID 16 (L): CA 52.377 52.377 52.176 0.201 RESID 16 (L): CB 44.733 44.733 43.380 1.353 RESID 16 (L): H 8.015 8.015 7.994 0.021 RESID 17 (P): HA 4.383 4.383 4.441 -0.058 RESID 17 (P): CA 64.858 64.858 64.026 0.832 RESID 17 (P): CB 31.829 31.829 31.839 -0.010 RESID 18 (D): N 116.508 116.508 118.168 -1.660 RESID 18 (D): HA 4.568 4.568 4.718 -0.150 RESID 18 (D): CA 54.688 54.688 54.069 0.619 RESID 18 (D): CB 40.626 40.626 40.683 -0.057 RESID 18 (D): H 8.399 8.399 8.596 -0.197 RESID 19 (V): N 122.135 122.135 120.486 1.649 RESID 19 (V): HA 4.118 4.118 4.168 -0.050 RESID 19 (V): CA 61.293 61.293 60.458 0.835 RESID 19 (V): CB 33.582 33.582 33.544 0.039 RESID 19 (V): H 7.760 7.760 7.300 0.460 RESID 20 (A): N 129.301 129.301 130.303 -1.002 RESID 20 (A): HA 4.599 4.599 4.521 0.078 RESID 20 (A): CA 50.270 50.270 50.344 -0.074 RESID 20 (A): CB 17.428 17.428 18.322 -0.894 RESID 20 (A): H 8.761 8.761 8.486 0.275 RESID 21 (P): HA 4.077 4.077 4.179 -0.102 RESID 21 (P): CA 66.203 66.203 65.538 0.665 RESID 21 (P): CB 31.408 31.408 31.820 -0.412 RESID 22 (A): N 116.106 116.106 118.374 -2.268 RESID 22 (A): HA 4.117 4.117 4.157 -0.040 RESID 22 (A): CA 53.996 53.996 54.043 -0.047 RESID 22 (A): CB 18.844 18.844 18.388 0.456 RESID 22 (A): H 8.064 8.064 8.007 0.057 RESID 23 (D): N 115.541 115.541 116.965 -1.424 RESID 23 (D): HA 4.677 4.677 4.569 0.108 RESID 23 (D): CA 54.336 54.336 53.735 0.601 RESID 23 (D): CB 41.353 41.353 40.356 0.997 RESID 23 (D): H 8.003 8.003 8.118 -0.115 RESID 24 (V): N 121.517 121.517 121.046 0.471 RESID 24 (V): HA 3.821 3.821 4.155 -0.334 RESID 24 (V): CA 62.345 62.345 61.588 0.757 RESID 24 (V): CB 31.733 31.733 33.078 -1.345 RESID 24 (V): H 7.069 7.069 7.475 -0.406 RESID 25 (D): N 129.329 129.329 127.331 1.998 RESID 25 (D): HA 4.574 4.574 4.848 -0.274 RESID 25 (D): CA 54.566 54.566 53.507 1.059 RESID 25 (D): CB 42.333 42.333 41.705 0.628 RESID 25 (D): H 8.474 8.474 8.730 -0.256 RESID 26 (V): N 121.920 121.920 121.254 0.666 RESID 26 (V): HA 4.108 4.108 4.046 0.062 RESID 26 (V): CA 64.518 64.518 63.761 0.757 RESID 26 (V): CB 31.198 31.198 32.248 -1.050 RESID 26 (V): H 8.591 8.591 8.580 0.011 RESID 27 (D): N 116.286 116.286 118.126 -1.840 RESID 27 (D): HA 5.145 5.145 4.648 0.497 RESID 27 (D): CA 54.181 54.181 55.014 -0.833 RESID 27 (D): CB 42.575 42.575 40.837 1.738 RESID 27 (D): H 8.609 8.609 8.181 0.428 RESID 28 (L): N 125.116 125.116 121.872 3.244 RESID 28 (L): HA 4.011 4.011 4.480 -0.469 RESID 28 (L): CA 56.087 56.087 54.275 1.812 RESID 28 (L): CB 43.321 43.321 43.851 -0.530 RESID 28 (L): H 7.374 7.374 7.306 0.068 RESID 29 (D): N 125.924 125.924 123.779 2.145 RESID 29 (D): HA 4.834 4.834 4.603 0.231 RESID 29 (D): CA 53.920 53.920 55.139 -1.219 RESID 29 (D): CB 41.379 41.379 41.333 0.047 RESID 29 (D): H 8.699 8.699 8.632 0.067 RESID 30 (L): N 129.975 129.975 125.037 4.938 RESID 30 (L): HA 3.917 3.917 4.229 -0.312 RESID 30 (L): CA 56.388 56.388 57.404 -1.016 RESID 30 (L): CB 42.239 42.239 42.580 -0.341 RESID 30 (L): H 9.718 9.718 7.981 1.737 RESID 31 (V): N 121.212 121.212 114.681 6.531 RESID 31 (V): HA 4.193 4.193 3.656 0.537 RESID 31 (V): CA 64.433 64.433 66.303 -1.871 RESID 31 (V): CB 32.175 32.175 31.402 0.773 RESID 31 (V): H 8.163 8.163 7.341 0.822 RESID 32 (D): N 124.893 124.893 119.481 5.412 RESID 32 (D): HA 4.358 4.358 4.315 0.043 RESID 32 (D): CA 57.225 57.225 56.718 0.507 RESID 32 (D): CB 40.735 40.735 39.990 0.745 RESID 32 (D): H 9.385 9.385 8.711 0.674 RESID 33 (N): N 111.484 111.484 116.163 -4.679 RESID 33 (N): HA 4.720 4.720 4.575 0.145 RESID 33 (N): CA 53.886 53.886 53.715 0.171 RESID 33 (N): CB 39.006 39.006 39.017 -0.011 RESID 33 (N): H 7.396 7.396 7.547 -0.151 RESID 34 (G): N 106.957 106.957 106.048 0.909 RESID 34 (G): CA 46.607 46.607 45.572 1.035 RESID 34 (G): H 7.618 7.618 7.828 -0.210 RESID 35 (V): N 120.424 120.424 118.535 1.889 RESID 35 (V): HA 3.766 3.766 3.422 0.344 RESID 35 (V): CA 65.125 65.125 64.272 0.853 RESID 35 (V): CB 31.879 31.879 31.872 0.007 RESID 35 (V): H 7.792 7.792 7.419 0.373 RESID 36 (I): N 116.364 116.364 119.803 -3.439 RESID 36 (I): HA 3.737 3.737 3.811 -0.074 RESID 36 (I): CA 60.685 60.685 61.134 -0.449 RESID 36 (I): CB 38.807 38.807 38.095 0.712 RESID 36 (I): H 7.331 7.331 7.512 -0.181 RESID 37 (D): N 127.306 127.306 127.274 0.032 RESID 37 (D): HA 4.664 4.664 4.793 -0.129 RESID 37 (D): CA 51.616 51.616 52.785 -1.169 RESID 37 (D): CB 41.209 41.209 43.002 -1.793 RESID 37 (D): H 7.874 7.874 8.257 -0.383 RESID 38 (A): N 120.352 120.352 122.839 -2.487 RESID 38 (A): HA 3.995 3.995 4.093 -0.098 RESID 38 (A): CA 56.292 56.292 55.511 0.781 RESID 38 (A): CB 18.312 18.312 18.654 -0.342 RESID 38 (A): H 8.244 8.244 8.424 -0.180 RESID 39 (L): N 117.438 117.438 119.340 -1.902 RESID 39 (L): HA 4.250 4.250 4.262 -0.012 RESID 39 (L): CA 57.355 57.355 57.529 -0.174 RESID 39 (L): CB 41.236 41.236 40.984 0.252 RESID 39 (L): H 7.688 7.688 8.389 -0.701 RESID 40 (G): N 112.015 112.015 107.558 4.457 RESID 40 (G): CA 48.099 48.099 47.435 0.664 RESID 40 (G): H 8.732 8.732 8.352 0.380 RESID 41 (L): N 122.983 122.983 123.096 -0.113 RESID 41 (L): HA 3.851 3.851 4.187 -0.336 RESID 41 (L): CA 58.332 58.332 57.603 0.729 RESID 41 (L): CB 41.639 41.639 42.032 -0.393 RESID 41 (L): H 8.548 8.548 8.486 0.062 RESID 42 (L): N 116.076 116.076 120.026 -3.950 RESID 42 (L): HA 4.028 4.028 3.898 0.130 RESID 42 (L): CA 58.064 58.064 58.562 -0.499 RESID 42 (L): CB 40.940 40.940 41.812 -0.872 RESID 42 (L): H 7.168 7.168 7.671 -0.503 RESID 43 (K): N 119.831 119.831 119.033 0.798 RESID 43 (K): HA 4.284 4.284 4.031 0.253 RESID 43 (K): CA 59.644 59.644 60.016 -0.372 RESID 43 (K): CB 32.527 32.527 32.295 0.232 RESID 43 (K): H 7.640 7.640 8.330 -0.690 RESID 44 (V): N 121.046 121.046 120.564 0.482 RESID 44 (V): HA 3.949 3.949 4.073 -0.124 RESID 44 (V): CB 31.643 31.643 31.856 -0.213 RESID 44 (V): H 8.269 8.269 7.888 0.381 RESID 45 (I): N 119.333 119.333 119.448 -0.115 RESID 45 (I): HA 3.404 3.404 3.568 -0.164 RESID 45 (I): CA 66.148 66.148 64.487 1.661 RESID 45 (I): CB 38.277 38.277 37.295 0.982 RESID 45 (I): H 8.145 8.145 7.728 0.417 RESID 46 (A): N 121.213 121.213 123.527 -2.314 RESID 46 (A): HA 4.257 4.257 4.455 -0.198 RESID 46 (A): CA 55.164 55.164 54.810 0.354 RESID 46 (A): CB 18.368 18.368 18.613 -0.245 RESID 46 (A): H 7.792 7.792 8.215 -0.423 RESID 47 (W): N 121.416 121.416 120.100 1.316 RESID 47 (W): HA 4.234 4.234 4.483 -0.249 RESID 47 (W): CA 61.670 61.670 59.625 2.045 RESID 47 (W): CB 28.239 28.239 29.443 -1.204 RESID 47 (W): H 8.093 8.093 8.102 -0.009 RESID 48 (L): N 118.963 118.963 121.234 -2.271 RESID 48 (L): HA 3.586 3.586 2.827 0.759 RESID 48 (L): CA 58.195 58.195 57.722 0.473 RESID 48 (L): CB 42.251 42.251 41.227 1.024 RESID 48 (L): H 8.693 8.693 7.310 1.383 RESID 49 (E): N 119.131 119.131 117.013 2.118 RESID 49 (E): HA 4.050 4.050 3.970 0.080 RESID 49 (E): CA 59.862 59.862 59.058 0.804 RESID 49 (E): CB 29.586 29.586 28.930 0.656 RESID 49 (E): H 7.771 7.771 7.727 0.044 RESID 50 (D): N 119.941 119.941 120.944 -1.003 RESID 50 (D): HA 4.237 4.237 4.428 -0.191 RESID 50 (D): CA 57.355 57.355 56.550 0.805 RESID 50 (D): CB 42.383 42.383 40.745 1.638 RESID 50 (D): H 7.697 7.697 7.637 0.060 RESID 51 (R): N 116.911 116.911 117.976 -1.065 RESID 51 (R): HA 3.736 3.736 4.043 -0.307 RESID 51 (R): CA 56.364 56.364 58.362 -1.998 RESID 51 (R): CB 29.315 29.315 30.252 -0.937 RESID 51 (R): H 8.881 8.881 7.772 1.109 RESID 52 (F): N 112.328 112.328 116.702 -4.374 RESID 52 (F): HA 4.675 4.675 4.623 0.052 RESID 52 (F): CA 57.413 57.413 58.084 -0.671 RESID 52 (F): CB 40.892 40.892 39.387 1.505 RESID 52 (F): H 7.284 7.284 7.581 -0.297 RESID 53 (G): N 109.826 109.826 108.707 1.119 RESID 53 (G): CA 46.801 46.801 45.567 1.234 RESID 53 (G): H 7.427 7.427 7.883 -0.456 RESID 54 (I): N 119.127 119.127 115.305 3.822 RESID 54 (I): HA 3.951 3.951 4.527 -0.576 RESID 54 (I): CA 60.685 60.685 59.534 1.151 RESID 54 (I): CB 39.490 39.490 39.815 -0.325 RESID 54 (I): H 6.876 6.876 7.655 -0.779 RESID 55 (A): N 129.823 129.823 123.966 5.857 RESID 55 (A): HA 4.414 4.414 4.543 -0.129 RESID 55 (A): CA 51.610 51.610 50.639 0.971 RESID 55 (A): CB 19.262 19.262 20.334 -1.072 RESID 55 (A): H 8.499 8.499 8.113 0.386 RESID 56 (A): N 126.300 126.300 125.380 0.920 RESID 56 (A): HA 4.269 4.269 4.078 0.191 RESID 56 (A): CA 53.474 53.474 54.569 -1.095 RESID 56 (A): CB 19.244 19.244 18.922 0.322 RESID 56 (A): H 8.641 8.641 8.332 0.309 RESID 57 (D): N 116.395 116.395 118.096 -1.701 RESID 57 (D): HA 4.479 4.479 4.311 0.168 RESID 57 (D): CA 55.226 55.226 56.563 -1.337 RESID 57 (D): CB 40.922 40.922 40.321 0.601 RESID 57 (D): H 8.337 8.337 8.358 -0.021 RESID 58 (D): N 118.557 118.557 118.245 0.312 RESID 58 (D): HA 4.636 4.636 4.447 0.189 RESID 58 (D): CA 55.144 55.144 56.088 -0.944 RESID 58 (D): CB 41.504 41.504 41.518 -0.014 RESID 58 (D): H 8.027 8.027 7.883 0.144 RESID 59 (V): N 118.898 118.898 118.601 0.297 RESID 59 (V): HA 4.176 4.176 4.244 -0.068 RESID 59 (V): CA 62.300 62.300 60.539 1.761 RESID 59 (V): CB 33.078 33.078 34.333 -1.255 RESID 59 (V): H 7.716 7.716 7.431 0.285 RESID 60 (E): N 122.888 122.888 126.047 -3.159 RESID 60 (E): HA 4.284 4.284 4.394 -0.110 RESID 60 (E): CA 56.546 56.546 56.066 0.480 RESID 60 (E): CB 29.782 29.782 30.590 -0.808 RESID 60 (E): H 8.367 8.367 8.382 -0.015 RESID 61 (L): N 124.827 124.827 124.833 -0.006 RESID 61 (L): HA 4.358 4.358 4.481 -0.123 RESID 61 (L): CA 54.816 54.816 54.207 0.609 RESID 61 (L): CB 41.937 41.937 42.655 -0.718 RESID 61 (L): H 8.198 8.198 8.433 -0.235 RESID 62 (S): N 118.715 118.715 118.748 -0.033 RESID 62 (S): HA 4.809 4.809 4.962 -0.153 RESID 62 (S): CA 55.732 55.732 55.182 0.550 RESID 62 (S): CB 64.017 64.017 64.669 -0.652 RESID 62 (S): H 8.137 8.137 8.218 -0.081 RESID 63 (P): HA 4.253 4.253 4.295 -0.042 RESID 63 (P): CA 64.896 64.896 65.317 -0.420 RESID 63 (P): CB 32.052 32.052 31.785 0.267 RESID 64 (E): N 116.554 116.554 119.083 -2.529 RESID 64 (E): HA 3.873 3.873 4.144 -0.271 RESID 64 (E): CA 58.719 58.719 58.862 -0.143 RESID 64 (E): CB 28.681 28.681 29.248 -0.568 RESID 64 (E): H 8.316 8.316 8.450 -0.134 RESID 65 (H): N 115.487 115.487 119.810 -4.323 RESID 65 (H): HA 4.280 4.280 4.211 0.069 RESID 65 (H): CA 57.652 57.652 58.001 -0.349 RESID 65 (H): CB 29.882 29.882 29.526 0.356 RESID 65 (H): H 7.274 7.274 8.341 -1.067 RESID 66 (F): N 116.127 116.127 116.371 -0.244 RESID 66 (F): HA 4.766 4.766 4.700 0.066 RESID 66 (F): CA 55.782 55.782 57.270 -1.488 RESID 66 (F): CB 38.908 38.908 37.968 0.940 RESID 66 (F): H 7.239 7.239 7.763 -0.524 RESID 67 (R): N 112.468 112.468 119.983 -7.515 RESID 67 (R): HA 4.085 4.085 4.016 0.069 RESID 67 (R): CA 58.287 58.287 59.247 -0.960 RESID 67 (R): CB 31.760 31.760 30.502 1.258 RESID 67 (R): H 6.628 6.628 7.888 -1.260 RESID 68 (S): N 109.305 109.305 110.238 -0.933 RESID 68 (S): HA 4.980 4.980 4.722 0.258 RESID 68 (S): CA 55.785 55.785 56.805 -1.020 RESID 68 (S): CB 67.691 67.691 66.113 1.578 RESID 68 (S): H 8.145 8.145 7.390 0.755 RESID 69 (I): N 122.602 122.602 122.692 -0.090 RESID 69 (I): HA 3.676 3.676 3.779 -0.103 RESID 69 (I): CA 66.754 66.754 63.419 3.336 RESID 69 (I): CB 37.296 37.296 36.800 0.496 RESID 69 (I): H 9.775 9.775 9.056 0.719 RESID 70 (R): N 118.764 118.764 119.518 -0.754 RESID 70 (R): HA 3.955 3.955 3.962 -0.007 RESID 70 (R): CA 60.533 60.533 60.020 0.513 RESID 70 (R): CB 30.418 30.418 29.601 0.817 RESID 70 (R): H 8.910 8.910 7.861 1.049 RESID 71 (S): N 117.670 117.670 114.457 3.213 RESID 71 (S): HA 4.330 4.330 4.189 0.141 RESID 71 (S): CA 62.287 62.287 60.818 1.469 RESID 71 (S): CB 63.278 63.278 62.530 0.748 RESID 71 (S): H 8.518 8.518 7.400 1.118 RESID 72 (I): N 127.447 127.447 122.993 4.454 RESID 72 (I): HA 3.910 3.910 3.311 0.599 RESID 72 (I): CA 66.811 66.811 65.955 0.856 RESID 72 (I): CB 38.398 38.398 37.561 0.837 RESID 72 (I): H 8.762 8.762 7.606 1.156 RESID 73 (D): N 121.636 121.636 120.143 1.493 RESID 73 (D): HA 4.013 4.013 4.299 -0.286 RESID 73 (D): CA 59.148 59.148 57.329 1.819 RESID 73 (D): CB 43.540 43.540 40.593 2.947 RESID 73 (D): H 8.677 8.677 8.103 0.574 RESID 74 (A): N 118.793 118.793 122.010 -3.217 RESID 74 (A): HA 4.044 4.044 3.957 0.087 RESID 74 (A): CA 55.321 55.321 55.209 0.112 RESID 74 (A): CB 17.945 17.945 18.495 -0.550 RESID 74 (A): H 8.005 8.005 7.670 0.335 RESID 75 (F): N 121.235 121.235 120.058 1.177 RESID 75 (F): HA 4.038 4.038 4.076 -0.038 RESID 75 (F): CA 61.015 61.015 61.883 -0.868 RESID 75 (F): CB 38.837 38.837 39.500 -0.663 RESID 75 (F): H 8.353 8.353 8.556 -0.203 RESID 76 (V): N 120.866 120.866 118.968 1.898 RESID 76 (V): HA 2.943 2.943 3.351 -0.408 RESID 76 (V): CA 66.901 66.901 66.900 0.001 RESID 76 (V): CB 31.247 31.247 30.973 0.274 RESID 76 (V): H 8.544 8.544 8.590 -0.046 RESID 77 (V): N 121.408 121.408 119.282 2.126 RESID 77 (V): HA 3.495 3.495 3.883 -0.388 RESID 77 (V): CA 66.833 66.833 65.703 1.130 RESID 77 (V): CB 31.930 31.930 31.253 0.677 RESID 77 (V): H 8.708 8.708 8.153 0.555 RESID 78 (G): N 106.402 106.402 106.620 -0.218 RESID 78 (G): CA 46.840 46.840 46.847 -0.007 RESID 78 (G): H 7.945 7.945 8.535 -0.590 RESID 79 (A): N 121.146 121.146 122.817 -1.671 RESID 79 (A): HA 4.207 4.207 3.864 0.343 RESID 79 (A): CA 52.929 52.929 54.361 -1.432 RESID 79 (A): CB 19.261 19.261 17.991 1.270 RESID 79 (A): H 7.639 7.639 7.747 -0.108 RESID 80 (T): N 107.668 107.668 108.714 -1.046 RESID 80 (T): HA 4.443 4.443 4.204 0.239 RESID 80 (T): CA 61.406 61.406 63.078 -1.672 RESID 80 (T): CB 70.767 70.767 69.503 1.264 RESID 80 (T): H 7.449 7.449 7.709 -0.260 RESID 81 (T): N 119.953 119.953 116.507 3.446 RESID 81 (T): HA 4.665 4.665 4.816 -0.151 RESID 81 (T): CA 60.412 60.412 59.027 1.385 RESID 81 (T): CB 70.113 70.113 69.755 0.358 RESID 81 (T): H 7.685 7.685 7.749 -0.064 RESID 82 (P): HA 4.689 4.689 4.688 0.001 RESID 82 (P): CA 61.688 61.688 61.485 0.203 RESID 82 (P): CB 30.969 30.969 30.997 -0.028 RESID 83 (P): HA 4.481 4.481 4.461 0.020 RESID 83 (P): CA 62.931 62.931 61.976 0.955 RESID 83 (P): CB 32.193 32.193 32.815 -0.622 RESID 84 (V): N 120.691 120.691 122.566 -1.875 RESID 84 (V): HA 4.093 4.093 4.185 -0.092 RESID 84 (V): CA 62.339 62.339 61.867 0.472 RESID 84 (V): CB 32.851 32.851 32.596 0.255 RESID 84 (V): H 8.257 8.257 8.098 0.159 RESID 85 (E): N 127.655 127.655 121.362 6.293 RESID 85 (E): HA 4.284 4.284 3.947 0.337 RESID 85 (E): CA 56.754 56.754 57.125 -0.371 RESID 85 (E): CB 30.559 30.559 28.526 2.033 RESID 85 (E): H 8.202 8.202 8.745 -0.543 RESID 86 (A): N 126.437 126.437 120.866 5.571 RESID 86 (A): HA 4.051 4.051 4.211 -0.160 RESID 86 (A): CA 52.148 52.148 52.289 -0.141 RESID 86 (A): CB 19.460 19.460 19.462 -0.002 RESID 86 (A): H 8.323 8.323 7.821 0.502 RESID 87 (K): N 121.796 121.796 122.626 -0.830 RESID 87 (K): HA 4.347 4.347 3.968 0.379 RESID 87 (K): CA 56.297 56.297 56.718 -0.421 RESID 87 (K): CB 33.276 33.276 31.652 1.624 RESID 87 (K): H 8.333 8.333 8.559 -0.226 RESID 88 (L): N 125.576 125.576 116.576 9.000 RESID 88 (L): HA 3.907 3.907 3.904 0.003 RESID 88 (L): CA 55.772 55.772 55.856 -0.084 RESID 88 (L): CB 42.472 42.472 40.983 1.489 RESID 88 (L): H 8.444 8.444 8.456 -0.012 N HA C CA CB H RESID 2 (Q): 9.636 0.306 ----- 1.523 2.959 1.193 RESID 3 (H): 9.102 0.740 ----- -0.741 3.365 1.647 RESID 4 (A): 0.797 -0.274 ----- 1.064 -0.084 -0.451 RESID 5 (S): -2.538 0.084 ----- 0.371 -0.019 0.327 RESID 6 (V): 0.266 0.355 ----- -0.880 0.864 -0.221 RESID 7 (I): 1.716 0.284 ----- -0.438 1.114 0.783 RESID 8 (A): -0.301 -0.149 ----- 0.836 0.496 1.047 RESID 9 (Q): -3.277 -0.120 ----- 0.307 -0.581 -0.487 RESID 10 (F): -0.562 0.011 ----- -0.983 -0.116 -1.338 RESID 11 (V): -0.353 -0.841 ----- 1.482 0.795 0.347 RESID 12 (V): -3.467 0.047 ----- -1.188 -0.035 0.428 RESID 13 (E): -1.245 -0.245 ----- 0.322 0.198 -0.487 RESID 14 (E): -4.907 -0.102 ----- -2.196 -0.190 -0.529 RESID 15 (F): -0.661 0.251 ----- -1.498 0.610 0.258 RESID 16 (L): 0.869 0.088 ----- 0.201 1.353 0.021 RESID 17 (P): ----- -0.058 ----- 0.832 -0.010 ----- RESID 18 (D): -1.660 -0.150 ----- 0.619 -0.057 -0.197 RESID 19 (V): 1.649 -0.050 ----- 0.835 0.039 0.460 RESID 20 (A): -1.002 0.078 ----- -0.074 -0.894 0.275 RESID 21 (P): ----- -0.102 ----- 0.665 -0.412 ----- RESID 22 (A): -2.268 -0.040 ----- -0.047 0.456 0.057 RESID 23 (D): -1.424 0.108 ----- 0.601 0.997 -0.115 RESID 24 (V): 0.471 -0.334 ----- 0.757 -1.345 -0.406 RESID 25 (D): 1.998 -0.274 ----- 1.059 0.628 -0.256 RESID 26 (V): 0.666 0.062 ----- 0.757 -1.050 0.011 RESID 27 (D): -1.840 0.497 ----- -0.833 1.738 0.428 RESID 28 (L): 3.244 -0.469 ----- 1.812 -0.530 0.068 RESID 29 (D): 2.145 0.231 ----- -1.219 0.047 0.067 RESID 30 (L): 4.938 -0.312 ----- -1.016 -0.341 1.737 RESID 31 (V): 6.531 0.537 ----- -1.871 0.773 0.822 RESID 32 (D): 5.412 0.043 ----- 0.507 0.745 0.674 RESID 33 (N): -4.679 0.145 ----- 0.171 -0.011 -0.151 RESID 34 (G): 0.909 ----- ----- 1.035 ----- -0.210 RESID 35 (V): 1.889 0.344 ----- 0.853 0.007 0.373 RESID 36 (I): -3.439 -0.074 ----- -0.449 0.712 -0.181 RESID 37 (D): 0.032 -0.129 ----- -1.169 -1.793 -0.383 RESID 38 (A): -2.487 -0.098 ----- 0.781 -0.342 -0.180 RESID 39 (L): -1.902 -0.012 ----- -0.174 0.252 -0.701 RESID 40 (G): 4.457 ----- ----- 0.664 ----- 0.380 RESID 41 (L): -0.113 -0.336 ----- 0.729 -0.393 0.062 RESID 42 (L): -3.950 0.130 ----- -0.499 -0.872 -0.503 RESID 43 (K): 0.798 0.253 ----- -0.372 0.232 -0.690 RESID 44 (V): 0.482 -0.124 ----- ----- -0.213 0.381 RESID 45 (I): -0.115 -0.164 ----- 1.661 0.982 0.417 RESID 46 (A): -2.314 -0.198 ----- 0.354 -0.245 -0.423 RESID 47 (W): 1.316 -0.249 ----- 2.045 -1.204 -0.009 RESID 48 (L): -2.271 0.759 ----- 0.473 1.024 1.383 RESID 49 (E): 2.118 0.080 ----- 0.804 0.656 0.044 RESID 50 (D): -1.003 -0.191 ----- 0.805 1.638 0.060 RESID 51 (R): -1.065 -0.307 ----- -1.998 -0.937 1.109 RESID 52 (F): -4.374 0.052 ----- -0.671 1.505 -0.297 RESID 53 (G): 1.119 ----- ----- 1.234 ----- -0.456 RESID 54 (I): 3.822 -0.576 ----- 1.151 -0.325 -0.779 RESID 55 (A): 5.857 -0.129 ----- 0.971 -1.072 0.386 RESID 56 (A): 0.920 0.191 ----- -1.095 0.322 0.309 RESID 57 (D): -1.701 0.168 ----- -1.337 0.601 -0.021 RESID 58 (D): 0.312 0.189 ----- -0.944 -0.014 0.144 RESID 59 (V): 0.297 -0.068 ----- 1.761 -1.255 0.285 RESID 60 (E): -3.159 -0.110 ----- 0.480 -0.808 -0.015 RESID 61 (L): -0.006 -0.123 ----- 0.609 -0.718 -0.235 RESID 62 (S): -0.033 -0.153 ----- 0.550 -0.652 -0.081 RESID 63 (P): ----- -0.042 ----- -0.420 0.267 ----- RESID 64 (E): -2.529 -0.271 ----- -0.143 -0.568 -0.134 RESID 65 (H): -4.323 0.069 ----- -0.349 0.356 -1.067 RESID 66 (F): -0.244 0.066 ----- -1.488 0.940 -0.524 RESID 67 (R): -7.515 0.069 ----- -0.960 1.258 -1.260 RESID 68 (S): -0.933 0.258 ----- -1.020 1.578 0.755 RESID 69 (I): -0.090 -0.103 ----- 3.336 0.496 0.719 RESID 70 (R): -0.754 -0.007 ----- 0.513 0.817 1.049 RESID 71 (S): 3.213 0.141 ----- 1.469 0.748 1.118 RESID 72 (I): 4.454 0.599 ----- 0.856 0.837 1.156 RESID 73 (D): 1.493 -0.286 ----- 1.819 2.947 0.574 RESID 74 (A): -3.217 0.087 ----- 0.112 -0.550 0.335 RESID 75 (F): 1.177 -0.038 ----- -0.868 -0.663 -0.203 RESID 76 (V): 1.898 -0.408 ----- 0.001 0.274 -0.046 RESID 77 (V): 2.126 -0.388 ----- 1.130 0.677 0.555 RESID 78 (G): -0.218 ----- ----- -0.007 ----- -0.590 RESID 79 (A): -1.671 0.343 ----- -1.432 1.270 -0.108 RESID 80 (T): -1.046 0.239 ----- -1.672 1.264 -0.260 RESID 81 (T): 3.446 -0.151 ----- 1.385 0.358 -0.064 RESID 82 (P): ----- 0.001 ----- 0.203 -0.028 ----- RESID 83 (P): ----- 0.020 ----- 0.955 -0.622 ----- RESID 84 (V): -1.875 -0.092 ----- 0.472 0.255 0.159 RESID 85 (E): 6.293 0.337 ----- -0.371 2.033 -0.543 RESID 86 (A): 5.571 -0.160 ----- -0.141 -0.002 0.502 RESID 87 (K): -0.830 0.379 ----- -0.421 1.624 -0.226 RESID 88 (L): 9.000 0.003 ----- -0.084 1.489 -0.012 DATA CS_STAT_INFO N RMS: 3.224 ppm Count: 83 Average Difference: -0.347 +/- 3.224 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 92 Average Difference: -0.009 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.074 ppm Count: 87 Average Difference: -0.122 +/- 1.074 ppm DATA CS_STAT_INFO CB RMS: 1.021 ppm Count: 84 Average Difference: -0.322 +/- 0.975 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 83 Average Difference: -0.095 +/- 0.602 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.668 120.668 121.209 -0.541 RESID 1 (M): HA 4.484 4.484 4.601 -0.117 RESID 1 (M): CA 55.257 55.257 55.195 0.062 RESID 1 (M): CB 34.517 34.517 34.012 0.505 RESID 1 (M): H 8.313 8.313 8.091 0.222 RESID 2 (Q): N 123.739 123.739 118.497 5.242 RESID 2 (Q): HA 4.030 4.030 4.545 -0.515 RESID 2 (Q): CA 57.874 57.874 54.884 2.990 RESID 2 (Q): CB 29.938 29.938 29.367 0.571 RESID 2 (Q): H 9.455 9.455 8.505 0.951 RESID 3 (H): N 119.115 119.115 118.146 0.969 RESID 3 (H): HA 5.116 5.116 4.070 1.046 RESID 3 (H): CA 55.494 55.494 57.152 -1.658 RESID 3 (H): CB 31.015 31.015 28.173 2.842 RESID 3 (H): H 9.783 9.783 8.692 1.091 RESID 4 (A): N 122.648 122.648 121.562 1.086 RESID 4 (A): HA 3.903 3.903 3.984 -0.081 RESID 4 (A): CA 56.479 56.479 55.052 1.427 RESID 4 (A): CB 19.194 19.194 18.637 0.557 RESID 4 (A): H 7.551 7.551 8.590 -1.039 RESID 5 (S): N 112.599 112.599 113.174 -0.575 RESID 5 (S): HA 4.298 4.298 4.268 0.030 RESID 5 (S): CA 62.117 62.117 61.309 0.808 RESID 5 (S): CB 62.334 62.334 62.277 0.057 RESID 5 (S): H 8.736 8.736 8.504 0.232 RESID 6 (V): N 122.866 122.866 122.977 -0.111 RESID 6 (V): HA 4.105 4.105 3.803 0.302 RESID 6 (V): CA 65.732 65.732 66.062 -0.330 RESID 6 (V): CB 32.737 32.737 31.634 1.103 RESID 6 (V): H 7.660 7.660 7.408 0.252 RESID 7 (I): N 121.715 121.715 120.393 1.322 RESID 7 (I): HA 4.224 4.224 3.799 0.425 RESID 7 (I): CA 65.329 65.329 65.919 -0.590 RESID 7 (I): CB 38.693 38.693 37.394 1.299 RESID 7 (I): H 8.519 8.519 7.757 0.762 RESID 8 (A): N 121.373 121.373 121.573 -0.200 RESID 8 (A): HA 3.895 3.895 3.904 -0.009 RESID 8 (A): CA 56.257 56.257 55.322 0.935 RESID 8 (A): CB 18.640 18.640 18.084 0.556 RESID 8 (A): H 8.940 8.940 7.860 1.080 RESID 9 (Q): N 115.076 115.076 118.479 -3.403 RESID 9 (Q): HA 3.870 3.870 4.011 -0.141 RESID 9 (Q): CA 59.192 59.192 58.904 0.288 RESID 9 (Q): CB 28.138 28.138 29.047 -0.909 RESID 9 (Q): H 7.729 7.729 8.052 -0.323 RESID 10 (F): N 120.207 120.207 121.134 -0.927 RESID 10 (F): HA 4.085 4.085 4.308 -0.223 RESID 10 (F): CA 60.893 60.893 59.816 1.077 RESID 10 (F): CB 38.932 38.932 38.943 -0.011 RESID 10 (F): H 7.301 7.301 8.712 -1.411 RESID 11 (V): N 117.569 117.569 120.296 -2.727 RESID 11 (V): HA 3.307 3.307 2.538 0.769 RESID 11 (V): CA 66.508 66.508 64.743 1.764 RESID 11 (V): CB 31.487 31.487 30.777 0.710 RESID 11 (V): H 8.370 8.370 7.700 0.670 RESID 12 (V): N 117.909 117.909 119.465 -1.556 RESID 12 (V): HA 3.741 3.741 3.466 0.275 RESID 12 (V): CA 65.876 65.876 66.667 -0.791 RESID 12 (V): CB 31.312 31.312 31.707 -0.395 RESID 12 (V): H 8.294 8.294 7.588 0.706 RESID 13 (E): N 117.918 117.918 118.966 -1.048 RESID 13 (E): HA 3.742 3.742 3.986 -0.244 RESID 13 (E): CA 59.307 59.307 59.167 0.140 RESID 13 (E): CB 29.489 29.489 29.431 0.058 RESID 13 (E): H 7.750 7.750 7.694 0.056 RESID 14 (E): N 113.478 113.478 117.702 -4.224 RESID 14 (E): HA 3.778 3.778 4.116 -0.338 RESID 14 (E): CA 56.800 56.800 58.740 -1.940 RESID 14 (E): CB 29.643 29.643 29.878 -0.235 RESID 14 (E): H 7.603 7.603 7.722 -0.119 RESID 15 (F): N 114.193 114.193 116.319 -2.126 RESID 15 (F): HA 4.939 4.939 4.629 0.310 RESID 15 (F): CA 58.095 58.095 59.086 -0.991 RESID 15 (F): CB 42.095 42.095 41.742 0.353 RESID 15 (F): H 7.908 7.908 7.312 0.596 RESID 16 (L): N 121.492 121.492 121.002 0.490 RESID 16 (L): HA 4.967 4.967 4.762 0.205 RESID 16 (L): CA 52.377 52.377 52.019 0.358 RESID 16 (L): CB 44.733 44.733 43.106 1.627 RESID 16 (L): H 8.015 8.015 8.124 -0.109 RESID 17 (P): HA 4.383 4.383 4.445 -0.062 RESID 17 (P): CA 64.858 64.858 63.934 0.924 RESID 17 (P): CB 31.829 31.829 31.811 0.018 RESID 18 (D): N 116.508 116.508 118.184 -1.676 RESID 18 (D): HA 4.568 4.568 4.669 -0.101 RESID 18 (D): CA 54.688 54.688 54.502 0.186 RESID 18 (D): CB 40.626 40.626 40.603 0.023 RESID 18 (D): H 8.399 8.399 8.629 -0.230 RESID 19 (V): N 122.135 122.135 120.328 1.807 RESID 19 (V): HA 4.118 4.118 4.161 -0.043 RESID 19 (V): CA 61.293 61.293 61.073 0.220 RESID 19 (V): CB 33.582 33.582 34.146 -0.564 RESID 19 (V): H 7.760 7.760 7.265 0.495 RESID 20 (A): N 129.301 129.301 130.157 -0.856 RESID 20 (A): HA 4.599 4.599 4.532 0.067 RESID 20 (A): CA 50.270 50.270 50.214 0.056 RESID 20 (A): CB 17.428 17.428 18.187 -0.759 RESID 20 (A): H 8.761 8.761 8.468 0.293 RESID 21 (P): HA 4.077 4.077 4.107 -0.030 RESID 21 (P): CA 66.203 66.203 65.564 0.639 RESID 21 (P): CB 31.408 31.408 31.754 -0.346 RESID 22 (A): N 116.106 116.106 118.190 -2.084 RESID 22 (A): HA 4.117 4.117 4.068 0.049 RESID 22 (A): CA 53.996 53.996 53.820 0.176 RESID 22 (A): CB 18.844 18.844 18.287 0.557 RESID 22 (A): H 8.064 8.064 8.120 -0.056 RESID 23 (D): N 115.541 115.541 117.034 -1.493 RESID 23 (D): HA 4.677 4.677 4.625 0.052 RESID 23 (D): CA 54.336 54.336 54.358 -0.022 RESID 23 (D): CB 41.353 41.353 41.333 0.020 RESID 23 (D): H 8.003 8.003 8.089 -0.086 RESID 24 (V): N 121.517 121.517 120.793 0.724 RESID 24 (V): HA 3.821 3.821 4.189 -0.368 RESID 24 (V): CA 62.345 62.345 60.666 1.679 RESID 24 (V): CB 31.733 31.733 32.639 -0.906 RESID 24 (V): H 7.069 7.069 7.487 -0.418 RESID 25 (D): N 129.329 129.329 127.701 1.628 RESID 25 (D): HA 4.574 4.574 4.806 -0.232 RESID 25 (D): CA 54.566 54.566 53.097 1.469 RESID 25 (D): CB 42.333 42.333 41.927 0.406 RESID 25 (D): H 8.474 8.474 8.708 -0.234 RESID 26 (V): N 121.920 121.920 121.282 0.638 RESID 26 (V): HA 4.108 4.108 3.955 0.153 RESID 26 (V): CA 64.518 64.518 63.500 1.018 RESID 26 (V): CB 31.198 31.198 31.565 -0.367 RESID 26 (V): H 8.591 8.591 8.699 -0.108 RESID 27 (D): N 116.286 116.286 118.619 -2.333 RESID 27 (D): HA 5.145 5.145 4.677 0.468 RESID 27 (D): CA 54.181 54.181 54.661 -0.480 RESID 27 (D): CB 42.575 42.575 40.834 1.741 RESID 27 (D): H 8.609 8.609 8.114 0.495 RESID 28 (L): N 125.116 125.116 122.350 2.766 RESID 28 (L): HA 4.011 4.011 4.460 -0.449 RESID 28 (L): CA 56.087 56.087 54.277 1.810 RESID 28 (L): CB 43.321 43.321 43.854 -0.533 RESID 28 (L): H 7.374 7.374 7.417 -0.043 RESID 29 (D): N 125.924 125.924 124.345 1.579 RESID 29 (D): HA 4.834 4.834 4.589 0.245 RESID 29 (D): CA 53.920 53.920 55.081 -1.161 RESID 29 (D): CB 41.379 41.379 41.280 0.099 RESID 29 (D): H 8.699 8.699 8.680 0.019 RESID 30 (L): N 129.975 129.975 125.938 4.037 RESID 30 (L): HA 3.917 3.917 4.141 -0.224 RESID 30 (L): CA 56.388 56.388 57.339 -0.951 RESID 30 (L): CB 42.239 42.239 42.441 -0.202 RESID 30 (L): H 9.718 9.718 8.084 1.634 RESID 31 (V): N 121.212 121.212 117.599 3.613 RESID 31 (V): HA 4.193 4.193 3.610 0.583 RESID 31 (V): CA 64.433 64.433 66.487 -2.054 RESID 31 (V): CB 32.175 32.175 31.222 0.953 RESID 31 (V): H 8.163 8.163 7.680 0.483 RESID 32 (D): N 124.893 124.893 118.638 6.255 RESID 32 (D): HA 4.358 4.358 4.331 0.027 RESID 32 (D): CA 57.225 57.225 56.744 0.481 RESID 32 (D): CB 40.735 40.735 40.077 0.658 RESID 32 (D): H 9.385 9.385 8.707 0.678 RESID 33 (N): N 111.484 111.484 116.295 -4.811 RESID 33 (N): HA 4.720 4.720 4.587 0.133 RESID 33 (N): CA 53.886 53.886 53.649 0.237 RESID 33 (N): CB 39.006 39.006 39.004 0.002 RESID 33 (N): H 7.396 7.396 7.572 -0.175 RESID 34 (G): N 106.957 106.957 105.788 1.169 RESID 34 (G): CA 46.607 46.607 45.801 0.806 RESID 34 (G): H 7.618 7.618 7.933 -0.315 RESID 35 (V): N 120.424 120.424 118.424 2.000 RESID 35 (V): HA 3.766 3.766 3.033 0.733 RESID 35 (V): CA 65.125 65.125 64.313 0.812 RESID 35 (V): CB 31.879 31.879 31.652 0.227 RESID 35 (V): H 7.792 7.792 7.744 0.048 RESID 36 (I): N 116.364 116.364 120.548 -4.184 RESID 36 (I): HA 3.737 3.737 3.815 -0.078 RESID 36 (I): CA 60.685 60.685 61.467 -0.782 RESID 36 (I): CB 38.807 38.807 37.450 1.357 RESID 36 (I): H 7.331 7.331 7.706 -0.375 RESID 37 (D): N 127.306 127.306 127.847 -0.541 RESID 37 (D): HA 4.664 4.664 4.769 -0.105 RESID 37 (D): CA 51.616 51.616 52.753 -1.137 RESID 37 (D): CB 41.209 41.209 42.952 -1.743 RESID 37 (D): H 7.874 7.874 7.899 -0.025 RESID 38 (A): N 120.352 120.352 123.133 -2.781 RESID 38 (A): HA 3.995 3.995 4.080 -0.085 RESID 38 (A): CA 56.292 56.292 55.417 0.875 RESID 38 (A): CB 18.312 18.312 18.603 -0.291 RESID 38 (A): H 8.244 8.244 8.385 -0.141 RESID 39 (L): N 117.438 117.438 118.246 -0.808 RESID 39 (L): HA 4.250 4.250 4.171 0.079 RESID 39 (L): CA 57.355 57.355 57.034 0.321 RESID 39 (L): CB 41.236 41.236 41.126 0.110 RESID 39 (L): H 7.688 7.688 8.431 -0.743 RESID 40 (G): N 112.015 112.015 108.136 3.879 RESID 40 (G): CA 48.099 48.099 47.181 0.918 RESID 40 (G): H 8.732 8.732 8.240 0.492 RESID 41 (L): N 122.983 122.983 123.422 -0.439 RESID 41 (L): HA 3.851 3.851 4.043 -0.192 RESID 41 (L): CA 58.332 58.332 57.738 0.594 RESID 41 (L): CB 41.639 41.639 42.045 -0.407 RESID 41 (L): H 8.548 8.548 8.434 0.114 RESID 42 (L): N 116.076 116.076 120.035 -3.959 RESID 42 (L): HA 4.028 4.028 3.891 0.137 RESID 42 (L): CA 58.064 58.064 58.511 -0.447 RESID 42 (L): CB 40.940 40.940 41.811 -0.871 RESID 42 (L): H 7.168 7.168 7.625 -0.457 RESID 43 (K): N 119.831 119.831 119.086 0.745 RESID 43 (K): HA 4.284 4.284 4.045 0.239 RESID 43 (K): CA 59.644 59.644 59.993 -0.349 RESID 43 (K): CB 32.527 32.527 32.319 0.208 RESID 43 (K): H 7.640 7.640 8.372 -0.732 RESID 44 (V): N 121.046 121.046 120.497 0.549 RESID 44 (V): HA 3.949 3.949 4.136 -0.187 RESID 44 (V): CB 31.643 31.643 31.729 -0.086 RESID 44 (V): H 8.269 8.269 7.941 0.328 RESID 45 (I): N 119.333 119.333 119.579 -0.246 RESID 45 (I): HA 3.404 3.404 3.577 -0.173 RESID 45 (I): CA 66.148 66.148 64.685 1.463 RESID 45 (I): CB 38.277 38.277 37.210 1.067 RESID 45 (I): H 8.145 8.145 7.715 0.430 RESID 46 (A): N 121.213 121.213 123.367 -2.154 RESID 46 (A): HA 4.257 4.257 4.141 0.116 RESID 46 (A): CA 55.164 55.164 55.240 -0.076 RESID 46 (A): CB 18.368 18.368 18.242 0.126 RESID 46 (A): H 7.792 7.792 8.158 -0.366 RESID 47 (W): N 121.416 121.416 119.816 1.600 RESID 47 (W): HA 4.234 4.234 4.516 -0.282 RESID 47 (W): CA 61.670 61.670 60.020 1.651 RESID 47 (W): CB 28.239 28.239 29.752 -1.513 RESID 47 (W): H 8.093 8.093 8.098 -0.005 RESID 48 (L): N 118.963 118.963 121.039 -2.076 RESID 48 (L): HA 3.586 3.586 3.117 0.469 RESID 48 (L): CA 58.195 58.195 57.392 0.803 RESID 48 (L): CB 42.251 42.251 40.747 1.504 RESID 48 (L): H 8.693 8.693 7.596 1.097 RESID 49 (E): N 119.131 119.131 118.059 1.072 RESID 49 (E): HA 4.050 4.050 4.047 0.003 RESID 49 (E): CA 59.862 59.862 58.980 0.882 RESID 49 (E): CB 29.586 29.586 28.837 0.749 RESID 49 (E): H 7.771 7.771 7.941 -0.170 RESID 50 (D): N 119.941 119.941 120.531 -0.590 RESID 50 (D): HA 4.237 4.237 4.426 -0.189 RESID 50 (D): CA 57.355 57.355 56.228 1.127 RESID 50 (D): CB 42.383 42.383 40.794 1.589 RESID 50 (D): H 7.697 7.697 7.755 -0.058 RESID 51 (R): N 116.911 116.911 117.787 -0.876 RESID 51 (R): HA 3.736 3.736 3.995 -0.259 RESID 51 (R): CA 56.364 56.364 58.369 -2.005 RESID 51 (R): CB 29.315 29.315 30.467 -1.152 RESID 51 (R): H 8.881 8.881 7.932 0.949 RESID 52 (F): N 112.328 112.328 115.224 -2.896 RESID 52 (F): HA 4.675 4.675 4.659 0.016 RESID 52 (F): CA 57.413 57.413 57.962 -0.549 RESID 52 (F): CB 40.892 40.892 39.640 1.252 RESID 52 (F): H 7.284 7.284 7.574 -0.290 RESID 53 (G): N 109.826 109.826 109.664 0.162 RESID 53 (G): CA 46.801 46.801 45.621 1.179 RESID 53 (G): H 7.427 7.427 8.439 -1.012 RESID 54 (I): N 119.127 119.127 117.029 2.098 RESID 54 (I): HA 3.951 3.951 4.309 -0.358 RESID 54 (I): CA 60.685 60.685 60.085 0.600 RESID 54 (I): CB 39.490 39.490 38.024 1.466 RESID 54 (I): H 6.876 6.876 7.413 -0.537 RESID 55 (A): N 129.823 129.823 129.173 0.650 RESID 55 (A): HA 4.414 4.414 4.265 0.149 RESID 55 (A): CA 51.610 51.610 51.892 -0.282 RESID 55 (A): CB 19.262 19.262 20.167 -0.905 RESID 55 (A): H 8.499 8.499 8.521 -0.022 RESID 56 (A): N 126.300 126.300 125.364 0.936 RESID 56 (A): HA 4.269 4.269 4.098 0.171 RESID 56 (A): CA 53.474 53.474 54.489 -1.015 RESID 56 (A): CB 19.244 19.244 18.621 0.623 RESID 56 (A): H 8.641 8.641 8.749 -0.108 RESID 57 (D): N 116.395 116.395 117.417 -1.022 RESID 57 (D): HA 4.479 4.479 4.400 0.079 RESID 57 (D): CA 55.226 55.226 56.339 -1.113 RESID 57 (D): CB 40.922 40.922 39.989 0.933 RESID 57 (D): H 8.337 8.337 8.628 -0.291 RESID 58 (D): N 118.557 118.557 118.341 0.216 RESID 58 (D): HA 4.636 4.636 4.476 0.160 RESID 58 (D): CA 55.144 55.144 55.770 -0.625 RESID 58 (D): CB 41.504 41.504 41.337 0.167 RESID 58 (D): H 8.027 8.027 7.880 0.147 RESID 59 (V): N 118.898 118.898 118.625 0.273 RESID 59 (V): HA 4.176 4.176 4.223 -0.047 RESID 59 (V): CA 62.300 62.300 61.248 1.052 RESID 59 (V): CB 33.078 33.078 34.284 -1.206 RESID 59 (V): H 7.716 7.716 7.368 0.348 RESID 60 (E): N 122.888 122.888 126.187 -3.299 RESID 60 (E): HA 4.284 4.284 4.378 -0.094 RESID 60 (E): CA 56.546 56.546 55.914 0.632 RESID 60 (E): CB 29.782 29.782 30.586 -0.804 RESID 60 (E): H 8.367 8.367 8.405 -0.038 RESID 61 (L): N 124.827 124.827 126.098 -1.271 RESID 61 (L): HA 4.358 4.358 4.540 -0.182 RESID 61 (L): CA 54.816 54.816 54.030 0.786 RESID 61 (L): CB 41.937 41.937 41.968 -0.031 RESID 61 (L): H 8.198 8.198 8.414 -0.216 RESID 62 (S): N 118.715 118.715 120.351 -1.636 RESID 62 (S): HA 4.809 4.809 4.987 -0.178 RESID 62 (S): CA 55.732 55.732 55.478 0.254 RESID 62 (S): CB 64.017 64.017 65.116 -1.099 RESID 62 (S): H 8.137 8.137 8.260 -0.123 RESID 63 (P): HA 4.253 4.253 4.276 -0.023 RESID 63 (P): CA 64.896 64.896 65.233 -0.337 RESID 63 (P): CB 32.052 32.052 31.868 0.184 RESID 64 (E): N 116.554 116.554 119.154 -2.600 RESID 64 (E): HA 3.873 3.873 4.148 -0.275 RESID 64 (E): CA 58.719 58.719 58.890 -0.171 RESID 64 (E): CB 28.681 28.681 29.243 -0.562 RESID 64 (E): H 8.316 8.316 8.519 -0.203 RESID 65 (H): N 115.487 115.487 120.230 -4.743 RESID 65 (H): HA 4.280 4.280 4.252 0.028 RESID 65 (H): CA 57.652 57.652 58.443 -0.791 RESID 65 (H): CB 29.882 29.882 29.601 0.281 RESID 65 (H): H 7.274 7.274 8.324 -1.050 RESID 66 (F): N 116.127 116.127 116.379 -0.252 RESID 66 (F): HA 4.766 4.766 4.652 0.114 RESID 66 (F): CA 55.782 55.782 57.696 -1.913 RESID 66 (F): CB 38.908 38.908 38.076 0.832 RESID 66 (F): H 7.239 7.239 7.795 -0.556 RESID 67 (R): N 112.468 112.468 119.447 -6.979 RESID 67 (R): HA 4.085 4.085 3.991 0.094 RESID 67 (R): CA 58.287 58.287 58.798 -0.511 RESID 67 (R): CB 31.760 31.760 30.611 1.149 RESID 67 (R): H 6.628 6.628 7.927 -1.299 RESID 68 (S): N 109.305 109.305 110.156 -0.851 RESID 68 (S): HA 4.980 4.980 4.684 0.296 RESID 68 (S): CA 55.785 55.785 57.171 -1.386 RESID 68 (S): CB 67.691 67.691 64.897 2.795 RESID 68 (S): H 8.145 8.145 7.441 0.704 RESID 69 (I): N 122.602 122.602 123.344 -0.742 RESID 69 (I): HA 3.676 3.676 3.755 -0.079 RESID 69 (I): CA 66.754 66.754 65.132 1.622 RESID 69 (I): CB 37.296 37.296 37.660 -0.363 RESID 69 (I): H 9.775 9.775 9.055 0.720 RESID 70 (R): N 118.764 118.764 118.837 -0.073 RESID 70 (R): HA 3.955 3.955 4.042 -0.087 RESID 70 (R): CA 60.533 60.533 59.595 0.938 RESID 70 (R): CB 30.418 30.418 29.900 0.518 RESID 70 (R): H 8.910 8.910 7.676 1.234 RESID 71 (S): N 117.670 117.670 115.546 2.124 RESID 71 (S): HA 4.330 4.330 4.208 0.122 RESID 71 (S): CA 62.287 62.287 61.192 1.095 RESID 71 (S): CB 63.278 63.278 61.989 1.289 RESID 71 (S): H 8.518 8.518 7.732 0.786 RESID 72 (I): N 127.447 127.447 123.913 3.534 RESID 72 (I): HA 3.910 3.910 3.426 0.484 RESID 72 (I): CA 66.811 66.811 65.879 0.931 RESID 72 (I): CB 38.398 38.398 37.491 0.907 RESID 72 (I): H 8.762 8.762 7.237 1.525 RESID 73 (D): N 121.636 121.636 120.032 1.604 RESID 73 (D): HA 4.013 4.013 4.383 -0.370 RESID 73 (D): CA 59.148 59.148 57.238 1.910 RESID 73 (D): CB 43.540 43.540 40.711 2.829 RESID 73 (D): H 8.677 8.677 7.923 0.754 RESID 74 (A): N 118.793 118.793 121.891 -3.098 RESID 74 (A): HA 4.044 4.044 3.981 0.063 RESID 74 (A): CA 55.321 55.321 55.218 0.103 RESID 74 (A): CB 17.945 17.945 18.461 -0.516 RESID 74 (A): H 8.005 8.005 7.717 0.288 RESID 75 (F): N 121.235 121.235 119.944 1.291 RESID 75 (F): HA 4.038 4.038 4.080 -0.042 RESID 75 (F): CA 61.015 61.015 61.929 -0.914 RESID 75 (F): CB 38.837 38.837 39.368 -0.531 RESID 75 (F): H 8.353 8.353 8.524 -0.171 RESID 76 (V): N 120.866 120.866 119.459 1.407 RESID 76 (V): HA 2.943 2.943 3.273 -0.330 RESID 76 (V): CA 66.901 66.901 67.240 -0.339 RESID 76 (V): CB 31.247 31.247 31.789 -0.542 RESID 76 (V): H 8.544 8.544 7.969 0.575 RESID 77 (V): N 121.408 121.408 120.070 1.338 RESID 77 (V): HA 3.495 3.495 3.700 -0.205 RESID 77 (V): CA 66.833 66.833 66.309 0.524 RESID 77 (V): CB 31.930 31.930 31.729 0.201 RESID 77 (V): H 8.708 8.708 7.936 0.772 RESID 78 (G): N 106.402 106.402 107.273 -0.871 RESID 78 (G): CA 46.840 46.840 47.010 -0.170 RESID 78 (G): H 7.945 7.945 8.555 -0.610 RESID 79 (A): N 121.146 121.146 122.563 -1.417 RESID 79 (A): HA 4.207 4.207 3.954 0.253 RESID 79 (A): CA 52.929 52.929 54.264 -1.335 RESID 79 (A): CB 19.261 19.261 18.416 0.845 RESID 79 (A): H 7.639 7.639 7.852 -0.213 RESID 80 (T): N 107.668 107.668 109.862 -2.194 RESID 80 (T): HA 4.443 4.443 4.250 0.193 RESID 80 (T): CA 61.406 61.406 63.122 -1.716 RESID 80 (T): CB 70.767 70.767 69.629 1.138 RESID 80 (T): H 7.449 7.449 7.770 -0.321 RESID 81 (T): N 119.953 119.953 116.370 3.583 RESID 81 (T): HA 4.665 4.665 4.818 -0.153 RESID 81 (T): CA 60.412 60.412 59.241 1.171 RESID 81 (T): CB 70.113 70.113 69.463 0.650 RESID 81 (T): H 7.685 7.685 7.972 -0.287 RESID 82 (P): HA 4.689 4.689 4.357 0.332 RESID 82 (P): CA 61.688 61.688 62.571 -0.883 RESID 82 (P): CB 30.969 30.969 30.779 0.190 RESID 83 (P): HA 4.481 4.481 4.275 0.206 RESID 83 (P): CA 62.931 62.931 62.974 -0.043 RESID 83 (P): CB 32.193 32.193 31.892 0.301 RESID 84 (V): N 120.691 120.691 121.917 -1.226 RESID 84 (V): HA 4.093 4.093 4.135 -0.042 RESID 84 (V): CA 62.339 62.339 61.069 1.270 RESID 84 (V): CB 32.851 32.851 32.429 0.422 RESID 84 (V): H 8.257 8.257 8.161 0.096 RESID 85 (E): N 127.655 127.655 122.546 5.109 RESID 85 (E): HA 4.284 4.284 3.874 0.410 RESID 85 (E): CA 56.754 56.754 57.096 -0.342 RESID 85 (E): CB 30.559 30.559 28.730 1.829 RESID 85 (E): H 8.202 8.202 8.690 -0.488 RESID 86 (A): N 126.437 126.437 119.578 6.859 RESID 86 (A): HA 4.051 4.051 4.024 0.027 RESID 86 (A): CA 52.148 52.148 52.561 -0.413 RESID 86 (A): CB 19.460 19.460 18.382 1.078 RESID 86 (A): H 8.323 8.323 7.974 0.349 RESID 87 (K): N 121.796 121.796 123.469 -1.673 RESID 87 (K): HA 4.347 4.347 3.938 0.409 RESID 87 (K): CA 56.297 56.297 58.594 -2.297 RESID 87 (K): CB 33.276 33.276 32.591 0.685 RESID 87 (K): H 8.333 8.333 8.604 -0.271 RESID 88 (L): N 125.576 125.576 116.953 8.623 RESID 88 (L): HA 3.907 3.907 4.133 -0.226 RESID 88 (L): CA 55.772 55.772 56.413 -0.641 RESID 88 (L): CB 42.472 42.472 41.925 0.547 RESID 88 (L): H 8.444 8.444 7.951 0.493 N HA C CA CB H RESID 2 (Q): 5.242 -0.515 ----- 2.990 0.571 0.951 RESID 3 (H): 0.969 1.046 ----- -1.658 2.842 1.091 RESID 4 (A): 1.086 -0.081 ----- 1.427 0.557 -1.039 RESID 5 (S): -0.575 0.030 ----- 0.808 0.057 0.232 RESID 6 (V): -0.111 0.302 ----- -0.330 1.103 0.252 RESID 7 (I): 1.322 0.425 ----- -0.590 1.299 0.762 RESID 8 (A): -0.200 -0.009 ----- 0.935 0.556 1.080 RESID 9 (Q): -3.403 -0.141 ----- 0.288 -0.909 -0.323 RESID 10 (F): -0.927 -0.223 ----- 1.077 -0.011 -1.411 RESID 11 (V): -2.727 0.769 ----- 1.764 0.710 0.670 RESID 12 (V): -1.556 0.275 ----- -0.791 -0.395 0.706 RESID 13 (E): -1.048 -0.244 ----- 0.140 0.058 0.056 RESID 14 (E): -4.224 -0.338 ----- -1.940 -0.235 -0.119 RESID 15 (F): -2.126 0.310 ----- -0.991 0.353 0.596 RESID 16 (L): 0.490 0.205 ----- 0.358 1.627 -0.109 RESID 17 (P): ----- -0.062 ----- 0.924 0.018 ----- RESID 18 (D): -1.676 -0.101 ----- 0.186 0.023 -0.230 RESID 19 (V): 1.807 -0.043 ----- 0.220 -0.564 0.495 RESID 20 (A): -0.856 0.067 ----- 0.056 -0.759 0.293 RESID 21 (P): ----- -0.030 ----- 0.639 -0.346 ----- RESID 22 (A): -2.084 0.049 ----- 0.176 0.557 -0.056 RESID 23 (D): -1.493 0.052 ----- -0.022 0.020 -0.086 RESID 24 (V): 0.724 -0.368 ----- 1.679 -0.906 -0.418 RESID 25 (D): 1.628 -0.232 ----- 1.469 0.406 -0.234 RESID 26 (V): 0.638 0.153 ----- 1.018 -0.367 -0.108 RESID 27 (D): -2.333 0.468 ----- -0.480 1.741 0.495 RESID 28 (L): 2.766 -0.449 ----- 1.810 -0.533 -0.043 RESID 29 (D): 1.579 0.245 ----- -1.161 0.099 0.019 RESID 30 (L): 4.037 -0.224 ----- -0.951 -0.202 1.634 RESID 31 (V): 3.613 0.583 ----- -2.054 0.953 0.483 RESID 32 (D): 6.255 0.027 ----- 0.481 0.658 0.678 RESID 33 (N): -4.811 0.133 ----- 0.237 0.002 -0.175 RESID 34 (G): 1.169 ----- ----- 0.806 ----- -0.315 RESID 35 (V): 2.000 0.733 ----- 0.812 0.227 0.048 RESID 36 (I): -4.184 -0.078 ----- -0.782 1.357 -0.375 RESID 37 (D): -0.541 -0.105 ----- -1.137 -1.743 -0.025 RESID 38 (A): -2.781 -0.085 ----- 0.875 -0.291 -0.141 RESID 39 (L): -0.808 0.079 ----- 0.321 0.110 -0.743 RESID 40 (G): 3.879 ----- ----- 0.918 ----- 0.492 RESID 41 (L): -0.439 -0.192 ----- 0.594 -0.407 0.114 RESID 42 (L): -3.959 0.137 ----- -0.447 -0.871 -0.457 RESID 43 (K): 0.745 0.239 ----- -0.349 0.208 -0.732 RESID 44 (V): 0.549 -0.187 ----- ----- -0.086 0.328 RESID 45 (I): -0.246 -0.173 ----- 1.463 1.067 0.430 RESID 46 (A): -2.154 0.116 ----- -0.076 0.126 -0.366 RESID 47 (W): 1.600 -0.282 ----- 1.651 -1.513 -0.005 RESID 48 (L): -2.076 0.469 ----- 0.803 1.504 1.097 RESID 49 (E): 1.072 0.003 ----- 0.882 0.749 -0.170 RESID 50 (D): -0.590 -0.189 ----- 1.127 1.589 -0.058 RESID 51 (R): -0.876 -0.259 ----- -2.005 -1.152 0.949 RESID 52 (F): -2.896 0.016 ----- -0.549 1.252 -0.290 RESID 53 (G): 0.162 ----- ----- 1.179 ----- -1.012 RESID 54 (I): 2.098 -0.358 ----- 0.600 1.466 -0.537 RESID 55 (A): 0.650 0.149 ----- -0.282 -0.905 -0.022 RESID 56 (A): 0.936 0.171 ----- -1.015 0.623 -0.108 RESID 57 (D): -1.022 0.079 ----- -1.113 0.933 -0.291 RESID 58 (D): 0.216 0.160 ----- -0.625 0.167 0.147 RESID 59 (V): 0.273 -0.047 ----- 1.052 -1.206 0.348 RESID 60 (E): -3.299 -0.094 ----- 0.632 -0.804 -0.038 RESID 61 (L): -1.271 -0.182 ----- 0.786 -0.031 -0.216 RESID 62 (S): -1.636 -0.178 ----- 0.254 -1.099 -0.123 RESID 63 (P): ----- -0.023 ----- -0.337 0.184 ----- RESID 64 (E): -2.600 -0.275 ----- -0.171 -0.562 -0.203 RESID 65 (H): -4.743 0.028 ----- -0.791 0.281 -1.050 RESID 66 (F): -0.252 0.114 ----- -1.913 0.832 -0.556 RESID 67 (R): -6.979 0.094 ----- -0.511 1.149 -1.299 RESID 68 (S): -0.851 0.296 ----- -1.386 2.795 0.704 RESID 69 (I): -0.742 -0.079 ----- 1.622 -0.363 0.720 RESID 70 (R): -0.073 -0.087 ----- 0.938 0.518 1.234 RESID 71 (S): 2.124 0.122 ----- 1.095 1.289 0.786 RESID 72 (I): 3.534 0.484 ----- 0.931 0.907 1.525 RESID 73 (D): 1.604 -0.370 ----- 1.910 2.829 0.754 RESID 74 (A): -3.098 0.063 ----- 0.103 -0.516 0.288 RESID 75 (F): 1.291 -0.042 ----- -0.914 -0.531 -0.171 RESID 76 (V): 1.407 -0.330 ----- -0.339 -0.542 0.575 RESID 77 (V): 1.338 -0.205 ----- 0.524 0.201 0.772 RESID 78 (G): -0.871 ----- ----- -0.170 ----- -0.610 RESID 79 (A): -1.417 0.253 ----- -1.335 0.845 -0.213 RESID 80 (T): -2.194 0.193 ----- -1.716 1.138 -0.321 RESID 81 (T): 3.583 -0.153 ----- 1.171 0.650 -0.287 RESID 82 (P): ----- 0.332 ----- -0.883 0.190 ----- RESID 83 (P): ----- 0.206 ----- -0.043 0.301 ----- RESID 84 (V): -1.226 -0.042 ----- 1.270 0.422 0.096 RESID 85 (E): 5.109 0.410 ----- -0.342 1.829 -0.488 RESID 86 (A): 6.859 0.027 ----- -0.413 1.078 0.349 RESID 87 (K): -1.673 0.409 ----- -2.297 0.685 -0.271 RESID 88 (L): 8.623 -0.226 ----- -0.641 0.547 0.493 DATA CS_STAT_INFO N RMS: 2.680 ppm Count: 83 Average Difference: 0.039 +/- 2.696 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 92 Average Difference: -0.029 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 87 Average Difference: -0.109 +/- 1.067 ppm DATA CS_STAT_INFO CB RMS: 0.969 ppm Count: 84 Average Difference: -0.320 +/- 0.920 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 83 Average Difference: -0.086 +/- 0.603 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.668 120.668 115.166 5.502 RESID 1 (M): HA 4.484 4.484 4.222 0.262 RESID 1 (M): CA 55.257 55.257 56.886 -1.629 RESID 1 (M): CB 34.517 34.517 33.065 1.452 RESID 1 (M): H 8.313 8.313 7.766 0.547 RESID 2 (Q): N 123.739 123.739 113.049 10.690 RESID 2 (Q): HA 4.030 4.030 3.682 0.348 RESID 2 (Q): CA 57.874 57.874 56.305 1.569 RESID 2 (Q): CB 29.938 29.938 26.682 3.256 RESID 2 (Q): H 9.455 9.455 7.606 1.849 RESID 3 (H): N 119.115 119.115 109.710 9.405 RESID 3 (H): HA 5.116 5.116 4.285 0.831 RESID 3 (H): CA 55.494 55.494 56.253 -0.759 RESID 3 (H): CB 31.015 31.015 27.906 3.109 RESID 3 (H): H 9.783 9.783 8.045 1.738 RESID 4 (A): N 122.648 122.648 121.216 1.432 RESID 4 (A): HA 3.903 3.903 4.251 -0.348 RESID 4 (A): CA 56.479 56.479 55.492 0.987 RESID 4 (A): CB 19.194 19.194 19.226 -0.032 RESID 4 (A): H 7.551 7.551 8.022 -0.471 RESID 5 (S): N 112.599 112.599 115.261 -2.662 RESID 5 (S): HA 4.298 4.298 4.187 0.111 RESID 5 (S): CA 62.117 62.117 61.664 0.453 RESID 5 (S): CB 62.334 62.334 62.699 -0.365 RESID 5 (S): H 8.736 8.736 8.482 0.254 RESID 6 (V): N 122.866 122.866 122.550 0.316 RESID 6 (V): HA 4.105 4.105 3.802 0.303 RESID 6 (V): CA 65.732 65.732 66.114 -0.382 RESID 6 (V): CB 32.737 32.737 31.659 1.078 RESID 6 (V): H 7.660 7.660 7.743 -0.083 RESID 7 (I): N 121.715 121.715 120.181 1.534 RESID 7 (I): HA 4.224 4.224 3.810 0.414 RESID 7 (I): CA 65.329 65.329 66.041 -0.712 RESID 7 (I): CB 38.693 38.693 37.563 1.130 RESID 7 (I): H 8.519 8.519 7.654 0.865 RESID 8 (A): N 121.373 121.373 121.575 -0.202 RESID 8 (A): HA 3.895 3.895 3.998 -0.103 RESID 8 (A): CA 56.257 56.257 55.346 0.911 RESID 8 (A): CB 18.640 18.640 18.170 0.470 RESID 8 (A): H 8.940 8.940 7.879 1.061 RESID 9 (Q): N 115.076 115.076 118.668 -3.592 RESID 9 (Q): HA 3.870 3.870 4.017 -0.147 RESID 9 (Q): CA 59.192 59.192 59.001 0.191 RESID 9 (Q): CB 28.138 28.138 29.079 -0.941 RESID 9 (Q): H 7.729 7.729 8.595 -0.866 RESID 10 (F): N 120.207 120.207 120.893 -0.686 RESID 10 (F): HA 4.085 4.085 4.297 -0.212 RESID 10 (F): CA 60.893 60.893 60.354 0.539 RESID 10 (F): CB 38.932 38.932 38.858 0.074 RESID 10 (F): H 7.301 7.301 8.729 -1.428 RESID 11 (V): N 117.569 117.569 120.374 -2.805 RESID 11 (V): HA 3.307 3.307 2.513 0.794 RESID 11 (V): CA 66.508 66.508 65.705 0.803 RESID 11 (V): CB 31.487 31.487 31.659 -0.172 RESID 11 (V): H 8.370 8.370 8.015 0.355 RESID 12 (V): N 117.909 117.909 119.484 -1.575 RESID 12 (V): HA 3.741 3.741 3.449 0.292 RESID 12 (V): CA 65.876 65.876 66.923 -1.047 RESID 12 (V): CB 31.312 31.312 31.576 -0.264 RESID 12 (V): H 8.294 8.294 7.665 0.629 RESID 13 (E): N 117.918 117.918 119.621 -1.703 RESID 13 (E): HA 3.742 3.742 3.977 -0.235 RESID 13 (E): CA 59.307 59.307 59.011 0.296 RESID 13 (E): CB 29.489 29.489 29.397 0.092 RESID 13 (E): H 7.750 7.750 7.707 0.043 RESID 14 (E): N 113.478 113.478 118.381 -4.903 RESID 14 (E): HA 3.778 3.778 3.987 -0.209 RESID 14 (E): CA 56.800 56.800 58.516 -1.716 RESID 14 (E): CB 29.643 29.643 29.682 -0.039 RESID 14 (E): H 7.603 7.603 7.759 -0.156 RESID 15 (F): N 114.193 114.193 117.052 -2.859 RESID 15 (F): HA 4.939 4.939 4.446 0.493 RESID 15 (F): CA 58.095 58.095 60.153 -2.058 RESID 15 (F): CB 42.095 42.095 41.313 0.782 RESID 15 (F): H 7.908 7.908 7.644 0.264 RESID 16 (L): N 121.492 121.492 120.842 0.650 RESID 16 (L): HA 4.967 4.967 4.729 0.238 RESID 16 (L): CA 52.377 52.377 52.056 0.321 RESID 16 (L): CB 44.733 44.733 43.115 1.618 RESID 16 (L): H 8.015 8.015 8.436 -0.421 RESID 17 (P): HA 4.383 4.383 4.385 -0.002 RESID 17 (P): CA 64.858 64.858 64.177 0.681 RESID 17 (P): CB 31.829 31.829 31.747 0.082 RESID 18 (D): N 116.508 116.508 118.392 -1.884 RESID 18 (D): HA 4.568 4.568 4.731 -0.163 RESID 18 (D): CA 54.688 54.688 53.934 0.754 RESID 18 (D): CB 40.626 40.626 40.694 -0.068 RESID 18 (D): H 8.399 8.399 8.594 -0.195 RESID 19 (V): N 122.135 122.135 120.742 1.393 RESID 19 (V): HA 4.118 4.118 4.181 -0.063 RESID 19 (V): CA 61.293 61.293 60.632 0.661 RESID 19 (V): CB 33.582 33.582 33.995 -0.413 RESID 19 (V): H 7.760 7.760 7.297 0.463 RESID 20 (A): N 129.301 129.301 130.503 -1.202 RESID 20 (A): HA 4.599 4.599 4.577 0.022 RESID 20 (A): CA 50.270 50.270 49.958 0.312 RESID 20 (A): CB 17.428 17.428 18.293 -0.865 RESID 20 (A): H 8.761 8.761 8.309 0.452 RESID 21 (P): HA 4.077 4.077 4.148 -0.071 RESID 21 (P): CA 66.203 66.203 65.387 0.816 RESID 21 (P): CB 31.408 31.408 31.809 -0.401 RESID 22 (A): N 116.106 116.106 118.135 -2.029 RESID 22 (A): HA 4.117 4.117 4.130 -0.013 RESID 22 (A): CA 53.996 53.996 54.203 -0.207 RESID 22 (A): CB 18.844 18.844 18.233 0.611 RESID 22 (A): H 8.064 8.064 7.918 0.146 RESID 23 (D): N 115.541 115.541 117.814 -2.273 RESID 23 (D): HA 4.677 4.677 4.637 0.040 RESID 23 (D): CA 54.336 54.336 54.015 0.321 RESID 23 (D): CB 41.353 41.353 41.167 0.186 RESID 23 (D): H 8.003 8.003 8.113 -0.110 RESID 24 (V): N 121.517 121.517 120.837 0.680 RESID 24 (V): HA 3.821 3.821 4.163 -0.342 RESID 24 (V): CA 62.345 62.345 61.706 0.638 RESID 24 (V): CB 31.733 31.733 33.426 -1.693 RESID 24 (V): H 7.069 7.069 7.450 -0.381 RESID 25 (D): N 129.329 129.329 128.098 1.231 RESID 25 (D): HA 4.574 4.574 4.826 -0.252 RESID 25 (D): CA 54.566 54.566 53.123 1.443 RESID 25 (D): CB 42.333 42.333 41.883 0.450 RESID 25 (D): H 8.474 8.474 8.744 -0.270 RESID 26 (V): N 121.920 121.920 121.161 0.759 RESID 26 (V): HA 4.108 4.108 3.965 0.143 RESID 26 (V): CA 64.518 64.518 63.352 1.166 RESID 26 (V): CB 31.198 31.198 31.683 -0.485 RESID 26 (V): H 8.591 8.591 8.666 -0.075 RESID 27 (D): N 116.286 116.286 118.128 -1.842 RESID 27 (D): HA 5.145 5.145 4.660 0.485 RESID 27 (D): CA 54.181 54.181 54.728 -0.547 RESID 27 (D): CB 42.575 42.575 40.837 1.738 RESID 27 (D): H 8.609 8.609 8.028 0.581 RESID 28 (L): N 125.116 125.116 122.490 2.626 RESID 28 (L): HA 4.011 4.011 4.531 -0.520 RESID 28 (L): CA 56.087 56.087 54.340 1.748 RESID 28 (L): CB 43.321 43.321 43.995 -0.674 RESID 28 (L): H 7.374 7.374 7.392 -0.018 RESID 29 (D): N 125.924 125.924 123.690 2.234 RESID 29 (D): HA 4.834 4.834 4.630 0.204 RESID 29 (D): CA 53.920 53.920 54.852 -0.932 RESID 29 (D): CB 41.379 41.379 41.122 0.257 RESID 29 (D): H 8.699 8.699 8.497 0.202 RESID 30 (L): N 129.975 129.975 126.714 3.261 RESID 30 (L): HA 3.917 3.917 4.142 -0.225 RESID 30 (L): CA 56.388 56.388 57.267 -0.879 RESID 30 (L): CB 42.239 42.239 42.460 -0.221 RESID 30 (L): H 9.718 9.718 8.015 1.703 RESID 31 (V): N 121.212 121.212 118.057 3.155 RESID 31 (V): HA 4.193 4.193 3.540 0.653 RESID 31 (V): CA 64.433 64.433 66.990 -2.557 RESID 31 (V): CB 32.175 32.175 31.510 0.665 RESID 31 (V): H 8.163 8.163 7.338 0.825 RESID 32 (D): N 124.893 124.893 118.371 6.522 RESID 32 (D): HA 4.358 4.358 4.323 0.035 RESID 32 (D): CA 57.225 57.225 56.693 0.532 RESID 32 (D): CB 40.735 40.735 40.620 0.115 RESID 32 (D): H 9.385 9.385 8.694 0.691 RESID 33 (N): N 111.484 111.484 116.615 -5.131 RESID 33 (N): HA 4.720 4.720 4.583 0.137 RESID 33 (N): CA 53.886 53.886 53.607 0.279 RESID 33 (N): CB 39.006 39.006 39.040 -0.034 RESID 33 (N): H 7.396 7.396 7.636 -0.240 RESID 34 (G): N 106.957 106.957 105.826 1.131 RESID 34 (G): CA 46.607 46.607 45.763 0.844 RESID 34 (G): H 7.618 7.618 7.914 -0.296 RESID 35 (V): N 120.424 120.424 118.596 1.828 RESID 35 (V): HA 3.766 3.766 2.978 0.788 RESID 35 (V): CA 65.125 65.125 63.982 1.143 RESID 35 (V): CB 31.879 31.879 31.535 0.344 RESID 35 (V): H 7.792 7.792 7.824 -0.032 RESID 36 (I): N 116.364 116.364 119.467 -3.103 RESID 36 (I): HA 3.737 3.737 3.844 -0.107 RESID 36 (I): CA 60.685 60.685 61.342 -0.657 RESID 36 (I): CB 38.807 38.807 38.157 0.650 RESID 36 (I): H 7.331 7.331 7.570 -0.239 RESID 37 (D): N 127.306 127.306 125.941 1.365 RESID 37 (D): HA 4.664 4.664 4.635 0.029 RESID 37 (D): CA 51.616 51.616 52.852 -1.236 RESID 37 (D): CB 41.209 41.209 43.612 -2.403 RESID 37 (D): H 7.874 7.874 7.956 -0.082 RESID 38 (A): N 120.352 120.352 122.690 -2.338 RESID 38 (A): HA 3.995 3.995 4.109 -0.114 RESID 38 (A): CA 56.292 56.292 55.297 0.994 RESID 38 (A): CB 18.312 18.312 18.481 -0.169 RESID 38 (A): H 8.244 8.244 8.303 -0.059 RESID 39 (L): N 117.438 117.438 119.411 -1.973 RESID 39 (L): HA 4.250 4.250 4.236 0.014 RESID 39 (L): CA 57.355 57.355 57.518 -0.163 RESID 39 (L): CB 41.236 41.236 40.986 0.250 RESID 39 (L): H 7.688 7.688 8.361 -0.673 RESID 40 (G): N 112.015 112.015 107.232 4.783 RESID 40 (G): CA 48.099 48.099 47.171 0.928 RESID 40 (G): H 8.732 8.732 8.291 0.441 RESID 41 (L): N 122.983 122.983 122.818 0.165 RESID 41 (L): HA 3.851 3.851 4.049 -0.198 RESID 41 (L): CA 58.332 58.332 57.494 0.838 RESID 41 (L): CB 41.639 41.639 41.894 -0.255 RESID 41 (L): H 8.548 8.548 8.081 0.467 RESID 42 (L): N 116.076 116.076 120.023 -3.947 RESID 42 (L): HA 4.028 4.028 3.980 0.048 RESID 42 (L): CA 58.064 58.064 58.021 0.043 RESID 42 (L): CB 40.940 40.940 41.504 -0.564 RESID 42 (L): H 7.168 7.168 7.691 -0.523 RESID 43 (K): N 119.831 119.831 119.035 0.796 RESID 43 (K): HA 4.284 4.284 4.096 0.188 RESID 43 (K): CA 59.644 59.644 60.068 -0.424 RESID 43 (K): CB 32.527 32.527 32.315 0.212 RESID 43 (K): H 7.640 7.640 8.290 -0.650 RESID 44 (V): N 121.046 121.046 120.562 0.484 RESID 44 (V): HA 3.949 3.949 4.097 -0.148 RESID 44 (V): CB 31.643 31.643 32.061 -0.418 RESID 44 (V): H 8.269 8.269 7.788 0.481 RESID 45 (I): N 119.333 119.333 119.458 -0.125 RESID 45 (I): HA 3.404 3.404 3.690 -0.286 RESID 45 (I): CA 66.148 66.148 64.675 1.473 RESID 45 (I): CB 38.277 38.277 37.380 0.896 RESID 45 (I): H 8.145 8.145 7.798 0.347 RESID 46 (A): N 121.213 121.213 123.452 -2.239 RESID 46 (A): HA 4.257 4.257 4.148 0.109 RESID 46 (A): CA 55.164 55.164 55.236 -0.072 RESID 46 (A): CB 18.368 18.368 18.441 -0.073 RESID 46 (A): H 7.792 7.792 8.197 -0.405 RESID 47 (W): N 121.416 121.416 120.201 1.215 RESID 47 (W): HA 4.234 4.234 4.500 -0.266 RESID 47 (W): CA 61.670 61.670 59.794 1.876 RESID 47 (W): CB 28.239 28.239 29.597 -1.358 RESID 47 (W): H 8.093 8.093 8.132 -0.039 RESID 48 (L): N 118.963 118.963 121.154 -2.191 RESID 48 (L): HA 3.586 3.586 2.843 0.743 RESID 48 (L): CA 58.195 58.195 57.807 0.388 RESID 48 (L): CB 42.251 42.251 41.277 0.974 RESID 48 (L): H 8.693 8.693 7.526 1.167 RESID 49 (E): N 119.131 119.131 117.485 1.646 RESID 49 (E): HA 4.050 4.050 4.002 0.048 RESID 49 (E): CA 59.862 59.862 58.969 0.893 RESID 49 (E): CB 29.586 29.586 28.802 0.784 RESID 49 (E): H 7.771 7.771 7.877 -0.105 RESID 50 (D): N 119.941 119.941 120.120 -0.179 RESID 50 (D): HA 4.237 4.237 4.404 -0.167 RESID 50 (D): CA 57.355 57.355 57.044 0.311 RESID 50 (D): CB 42.383 42.383 40.961 1.422 RESID 50 (D): H 7.697 7.697 7.598 0.099 RESID 51 (R): N 116.911 116.911 118.028 -1.117 RESID 51 (R): HA 3.736 3.736 3.987 -0.251 RESID 51 (R): CA 56.364 56.364 58.478 -2.114 RESID 51 (R): CB 29.315 29.315 30.288 -0.973 RESID 51 (R): H 8.881 8.881 7.833 1.048 RESID 52 (F): N 112.328 112.328 116.563 -4.235 RESID 52 (F): HA 4.675 4.675 4.638 0.037 RESID 52 (F): CA 57.413 57.413 57.928 -0.515 RESID 52 (F): CB 40.892 40.892 39.158 1.734 RESID 52 (F): H 7.284 7.284 7.603 -0.319 RESID 53 (G): N 109.826 109.826 108.710 1.116 RESID 53 (G): CA 46.801 46.801 45.631 1.170 RESID 53 (G): H 7.427 7.427 7.807 -0.380 RESID 54 (I): N 119.127 119.127 115.364 3.763 RESID 54 (I): HA 3.951 3.951 4.500 -0.549 RESID 54 (I): CA 60.685 60.685 59.677 1.008 RESID 54 (I): CB 39.490 39.490 39.671 -0.181 RESID 54 (I): H 6.876 6.876 7.598 -0.722 RESID 55 (A): N 129.823 129.823 125.297 4.526 RESID 55 (A): HA 4.414 4.414 4.555 -0.141 RESID 55 (A): CA 51.610 51.610 51.058 0.552 RESID 55 (A): CB 19.262 19.262 20.288 -1.026 RESID 55 (A): H 8.499 8.499 8.113 0.386 RESID 56 (A): N 126.300 126.300 124.041 2.259 RESID 56 (A): HA 4.269 4.269 4.107 0.162 RESID 56 (A): CA 53.474 53.474 53.279 0.195 RESID 56 (A): CB 19.244 19.244 18.791 0.453 RESID 56 (A): H 8.641 8.641 8.558 0.083 RESID 57 (D): N 116.395 116.395 116.726 -0.331 RESID 57 (D): HA 4.479 4.479 4.431 0.048 RESID 57 (D): CA 55.226 55.226 54.381 0.845 RESID 57 (D): CB 40.922 40.922 39.706 1.216 RESID 57 (D): H 8.337 8.337 8.045 0.292 RESID 58 (D): N 118.557 118.557 116.580 1.977 RESID 58 (D): HA 4.636 4.636 4.303 0.333 RESID 58 (D): CA 55.144 55.144 54.940 0.204 RESID 58 (D): CB 41.504 41.504 39.512 1.992 RESID 58 (D): H 8.027 8.027 8.532 -0.505 RESID 59 (V): N 118.898 118.898 117.873 1.025 RESID 59 (V): HA 4.176 4.176 4.363 -0.187 RESID 59 (V): CA 62.300 62.300 60.975 1.325 RESID 59 (V): CB 33.078 33.078 34.515 -1.437 RESID 59 (V): H 7.716 7.716 7.430 0.286 RESID 60 (E): N 122.888 122.888 126.655 -3.767 RESID 60 (E): HA 4.284 4.284 4.540 -0.256 RESID 60 (E): CA 56.546 56.546 55.532 1.014 RESID 60 (E): CB 29.782 29.782 30.772 -0.990 RESID 60 (E): H 8.367 8.367 8.455 -0.088 RESID 61 (L): N 124.827 124.827 124.190 0.637 RESID 61 (L): HA 4.358 4.358 4.612 -0.254 RESID 61 (L): CA 54.816 54.816 54.332 0.484 RESID 61 (L): CB 41.937 41.937 43.193 -1.256 RESID 61 (L): H 8.198 8.198 8.569 -0.371 RESID 62 (S): N 118.715 118.715 118.428 0.287 RESID 62 (S): HA 4.809 4.809 4.876 -0.067 RESID 62 (S): CA 55.732 55.732 55.647 0.085 RESID 62 (S): CB 64.017 64.017 64.339 -0.322 RESID 62 (S): H 8.137 8.137 8.290 -0.153 RESID 63 (P): HA 4.253 4.253 4.181 0.072 RESID 63 (P): CA 64.896 64.896 65.129 -0.233 RESID 63 (P): CB 32.052 32.052 31.734 0.318 RESID 64 (E): N 116.554 116.554 119.337 -2.783 RESID 64 (E): HA 3.873 3.873 4.114 -0.241 RESID 64 (E): CA 58.719 58.719 59.143 -0.424 RESID 64 (E): CB 28.681 28.681 29.143 -0.462 RESID 64 (E): H 8.316 8.316 8.429 -0.113 RESID 65 (H): N 115.487 115.487 119.337 -3.850 RESID 65 (H): HA 4.280 4.280 4.266 0.014 RESID 65 (H): CA 57.652 57.652 57.977 -0.325 RESID 65 (H): CB 29.882 29.882 29.638 0.244 RESID 65 (H): H 7.274 7.274 8.054 -0.780 RESID 66 (F): N 116.127 116.127 116.246 -0.119 RESID 66 (F): HA 4.766 4.766 4.444 0.322 RESID 66 (F): CA 55.782 55.782 57.570 -1.788 RESID 66 (F): CB 38.908 38.908 37.489 1.419 RESID 66 (F): H 7.239 7.239 7.782 -0.543 RESID 67 (R): N 112.468 112.468 119.405 -6.937 RESID 67 (R): HA 4.085 4.085 3.958 0.127 RESID 67 (R): CA 58.287 58.287 59.026 -0.739 RESID 67 (R): CB 31.760 31.760 30.472 1.288 RESID 67 (R): H 6.628 6.628 7.859 -1.231 RESID 68 (S): N 109.305 109.305 111.098 -1.793 RESID 68 (S): HA 4.980 4.980 4.734 0.246 RESID 68 (S): CA 55.785 55.785 56.519 -0.734 RESID 68 (S): CB 67.691 67.691 65.190 2.501 RESID 68 (S): H 8.145 8.145 7.461 0.684 RESID 69 (I): N 122.602 122.602 124.294 -1.692 RESID 69 (I): HA 3.676 3.676 3.741 -0.065 RESID 69 (I): CA 66.754 66.754 65.461 1.293 RESID 69 (I): CB 37.296 37.296 37.484 -0.188 RESID 69 (I): H 9.775 9.775 9.152 0.623 RESID 70 (R): N 118.764 118.764 120.220 -1.456 RESID 70 (R): HA 3.955 3.955 3.963 -0.008 RESID 70 (R): CA 60.533 60.533 59.741 0.792 RESID 70 (R): CB 30.418 30.418 28.993 1.425 RESID 70 (R): H 8.910 8.910 7.655 1.255 RESID 71 (S): N 117.670 117.670 116.661 1.009 RESID 71 (S): HA 4.330 4.330 4.347 -0.017 RESID 71 (S): CA 62.287 62.287 61.468 0.819 RESID 71 (S): CB 63.278 63.278 62.819 0.459 RESID 71 (S): H 8.518 8.518 7.773 0.745 RESID 72 (I): N 127.447 127.447 123.273 4.174 RESID 72 (I): HA 3.910 3.910 3.786 0.124 RESID 72 (I): CA 66.811 66.811 65.306 1.505 RESID 72 (I): CB 38.398 38.398 37.788 0.610 RESID 72 (I): H 8.762 8.762 7.974 0.788 RESID 73 (D): N 121.636 121.636 119.853 1.783 RESID 73 (D): HA 4.013 4.013 4.327 -0.314 RESID 73 (D): CA 59.148 59.148 57.230 1.918 RESID 73 (D): CB 43.540 43.540 40.777 2.763 RESID 73 (D): H 8.677 8.677 8.150 0.527 RESID 74 (A): N 118.793 118.793 122.088 -3.295 RESID 74 (A): HA 4.044 4.044 4.003 0.041 RESID 74 (A): CA 55.321 55.321 55.108 0.212 RESID 74 (A): CB 17.945 17.945 18.513 -0.568 RESID 74 (A): H 8.005 8.005 8.049 -0.044 RESID 75 (F): N 121.235 121.235 120.125 1.110 RESID 75 (F): HA 4.038 4.038 4.006 0.032 RESID 75 (F): CA 61.015 61.015 61.856 -0.841 RESID 75 (F): CB 38.837 38.837 39.289 -0.452 RESID 75 (F): H 8.353 8.353 8.451 -0.098 RESID 76 (V): N 120.866 120.866 118.641 2.225 RESID 76 (V): HA 2.943 2.943 3.369 -0.426 RESID 76 (V): CA 66.901 66.901 67.048 -0.147 RESID 76 (V): CB 31.247 31.247 31.043 0.204 RESID 76 (V): H 8.544 8.544 7.825 0.719 RESID 77 (V): N 121.408 121.408 120.011 1.397 RESID 77 (V): HA 3.495 3.495 3.730 -0.235 RESID 77 (V): CA 66.833 66.833 66.230 0.603 RESID 77 (V): CB 31.930 31.930 30.923 1.007 RESID 77 (V): H 8.708 8.708 7.907 0.801 RESID 78 (G): N 106.402 106.402 107.533 -1.131 RESID 78 (G): CA 46.840 46.840 47.180 -0.340 RESID 78 (G): H 7.945 7.945 8.575 -0.630 RESID 79 (A): N 121.146 121.146 122.861 -1.715 RESID 79 (A): HA 4.207 4.207 3.954 0.253 RESID 79 (A): CA 52.929 52.929 54.220 -1.291 RESID 79 (A): CB 19.261 19.261 18.285 0.976 RESID 79 (A): H 7.639 7.639 7.585 0.054 RESID 80 (T): N 107.668 107.668 109.321 -1.653 RESID 80 (T): HA 4.443 4.443 4.208 0.235 RESID 80 (T): CA 61.406 61.406 63.011 -1.605 RESID 80 (T): CB 70.767 70.767 69.450 1.317 RESID 80 (T): H 7.449 7.449 7.811 -0.362 RESID 81 (T): N 119.953 119.953 115.607 4.346 RESID 81 (T): HA 4.665 4.665 4.785 -0.120 RESID 81 (T): CA 60.412 60.412 58.890 1.522 RESID 81 (T): CB 70.113 70.113 69.531 0.582 RESID 81 (T): H 7.685 7.685 7.915 -0.230 RESID 82 (P): HA 4.689 4.689 4.611 0.078 RESID 82 (P): CA 61.688 61.688 61.896 -0.208 RESID 82 (P): CB 30.969 30.969 30.841 0.128 RESID 83 (P): HA 4.481 4.481 4.411 0.070 RESID 83 (P): CA 62.931 62.931 62.630 0.301 RESID 83 (P): CB 32.193 32.193 32.467 -0.274 RESID 84 (V): N 120.691 120.691 122.312 -1.621 RESID 84 (V): HA 4.093 4.093 4.131 -0.038 RESID 84 (V): CA 62.339 62.339 61.496 0.843 RESID 84 (V): CB 32.851 32.851 32.591 0.260 RESID 84 (V): H 8.257 8.257 8.246 0.011 RESID 85 (E): N 127.655 127.655 121.950 5.705 RESID 85 (E): HA 4.284 4.284 3.917 0.367 RESID 85 (E): CA 56.754 56.754 57.030 -0.276 RESID 85 (E): CB 30.559 30.559 28.697 1.862 RESID 85 (E): H 8.202 8.202 8.708 -0.506 RESID 86 (A): N 126.437 126.437 119.502 6.935 RESID 86 (A): HA 4.051 4.051 4.010 0.041 RESID 86 (A): CA 52.148 52.148 52.376 -0.228 RESID 86 (A): CB 19.460 19.460 18.797 0.662 RESID 86 (A): H 8.323 8.323 7.614 0.709 RESID 87 (K): N 121.796 121.796 119.753 2.043 RESID 87 (K): HA 4.347 4.347 4.080 0.267 RESID 87 (K): CA 56.297 56.297 58.057 -1.760 RESID 87 (K): CB 33.276 33.276 32.682 0.594 RESID 87 (K): H 8.333 8.333 8.507 -0.174 RESID 88 (L): N 125.576 125.576 121.044 4.532 RESID 88 (L): HA 3.907 3.907 4.452 -0.545 RESID 88 (L): CA 55.772 55.772 54.255 1.517 RESID 88 (L): CB 42.472 42.472 42.464 0.008 RESID 88 (L): H 8.444 8.444 7.662 0.782 N HA C CA CB H RESID 2 (Q): 10.690 0.348 ----- 1.569 3.256 1.849 RESID 3 (H): 9.405 0.831 ----- -0.759 3.109 1.738 RESID 4 (A): 1.432 -0.348 ----- 0.987 -0.032 -0.471 RESID 5 (S): -2.662 0.111 ----- 0.453 -0.365 0.254 RESID 6 (V): 0.316 0.303 ----- -0.382 1.078 -0.083 RESID 7 (I): 1.534 0.414 ----- -0.712 1.130 0.865 RESID 8 (A): -0.202 -0.103 ----- 0.911 0.470 1.061 RESID 9 (Q): -3.592 -0.147 ----- 0.191 -0.941 -0.866 RESID 10 (F): -0.686 -0.212 ----- 0.539 0.074 -1.428 RESID 11 (V): -2.805 0.794 ----- 0.803 -0.172 0.355 RESID 12 (V): -1.575 0.292 ----- -1.047 -0.264 0.629 RESID 13 (E): -1.703 -0.235 ----- 0.296 0.092 0.043 RESID 14 (E): -4.903 -0.209 ----- -1.716 -0.039 -0.156 RESID 15 (F): -2.859 0.493 ----- -2.058 0.782 0.264 RESID 16 (L): 0.650 0.238 ----- 0.321 1.618 -0.421 RESID 17 (P): ----- -0.002 ----- 0.681 0.082 ----- RESID 18 (D): -1.884 -0.163 ----- 0.754 -0.068 -0.195 RESID 19 (V): 1.393 -0.063 ----- 0.661 -0.413 0.463 RESID 20 (A): -1.202 0.022 ----- 0.312 -0.865 0.452 RESID 21 (P): ----- -0.071 ----- 0.816 -0.401 ----- RESID 22 (A): -2.029 -0.013 ----- -0.207 0.611 0.146 RESID 23 (D): -2.273 0.040 ----- 0.321 0.186 -0.110 RESID 24 (V): 0.680 -0.342 ----- 0.638 -1.693 -0.381 RESID 25 (D): 1.231 -0.252 ----- 1.443 0.450 -0.270 RESID 26 (V): 0.759 0.143 ----- 1.166 -0.485 -0.075 RESID 27 (D): -1.842 0.485 ----- -0.547 1.738 0.581 RESID 28 (L): 2.626 -0.520 ----- 1.748 -0.674 -0.018 RESID 29 (D): 2.234 0.204 ----- -0.932 0.257 0.202 RESID 30 (L): 3.261 -0.225 ----- -0.879 -0.221 1.703 RESID 31 (V): 3.155 0.653 ----- -2.557 0.665 0.825 RESID 32 (D): 6.522 0.035 ----- 0.532 0.115 0.691 RESID 33 (N): -5.131 0.137 ----- 0.279 -0.034 -0.240 RESID 34 (G): 1.131 ----- ----- 0.844 ----- -0.296 RESID 35 (V): 1.828 0.788 ----- 1.143 0.344 -0.032 RESID 36 (I): -3.103 -0.107 ----- -0.657 0.650 -0.239 RESID 37 (D): 1.365 0.029 ----- -1.236 -2.403 -0.082 RESID 38 (A): -2.338 -0.114 ----- 0.994 -0.169 -0.059 RESID 39 (L): -1.973 0.014 ----- -0.163 0.250 -0.673 RESID 40 (G): 4.783 ----- ----- 0.928 ----- 0.441 RESID 41 (L): 0.165 -0.198 ----- 0.838 -0.255 0.467 RESID 42 (L): -3.947 0.048 ----- 0.043 -0.564 -0.523 RESID 43 (K): 0.796 0.188 ----- -0.424 0.212 -0.650 RESID 44 (V): 0.484 -0.148 ----- ----- -0.418 0.481 RESID 45 (I): -0.125 -0.286 ----- 1.473 0.896 0.347 RESID 46 (A): -2.239 0.109 ----- -0.072 -0.073 -0.405 RESID 47 (W): 1.215 -0.266 ----- 1.876 -1.358 -0.039 RESID 48 (L): -2.191 0.743 ----- 0.388 0.974 1.167 RESID 49 (E): 1.646 0.048 ----- 0.893 0.784 -0.105 RESID 50 (D): -0.179 -0.167 ----- 0.311 1.422 0.099 RESID 51 (R): -1.117 -0.251 ----- -2.114 -0.973 1.048 RESID 52 (F): -4.235 0.037 ----- -0.515 1.734 -0.319 RESID 53 (G): 1.116 ----- ----- 1.170 ----- -0.380 RESID 54 (I): 3.763 -0.549 ----- 1.008 -0.181 -0.722 RESID 55 (A): 4.526 -0.141 ----- 0.552 -1.026 0.386 RESID 56 (A): 2.259 0.162 ----- 0.195 0.453 0.083 RESID 57 (D): -0.331 0.048 ----- 0.845 1.216 0.292 RESID 58 (D): 1.977 0.333 ----- 0.204 1.992 -0.505 RESID 59 (V): 1.025 -0.187 ----- 1.325 -1.437 0.286 RESID 60 (E): -3.767 -0.256 ----- 1.014 -0.990 -0.088 RESID 61 (L): 0.637 -0.254 ----- 0.484 -1.256 -0.371 RESID 62 (S): 0.287 -0.067 ----- 0.085 -0.322 -0.153 RESID 63 (P): ----- 0.072 ----- -0.233 0.318 ----- RESID 64 (E): -2.783 -0.241 ----- -0.424 -0.462 -0.113 RESID 65 (H): -3.850 0.014 ----- -0.325 0.244 -0.780 RESID 66 (F): -0.119 0.322 ----- -1.788 1.419 -0.543 RESID 67 (R): -6.937 0.127 ----- -0.739 1.288 -1.231 RESID 68 (S): -1.793 0.246 ----- -0.734 2.501 0.684 RESID 69 (I): -1.692 -0.065 ----- 1.293 -0.188 0.623 RESID 70 (R): -1.456 -0.008 ----- 0.792 1.425 1.255 RESID 71 (S): 1.009 -0.017 ----- 0.819 0.459 0.745 RESID 72 (I): 4.174 0.124 ----- 1.505 0.610 0.788 RESID 73 (D): 1.783 -0.314 ----- 1.918 2.763 0.527 RESID 74 (A): -3.295 0.041 ----- 0.212 -0.568 -0.044 RESID 75 (F): 1.110 0.032 ----- -0.841 -0.452 -0.098 RESID 76 (V): 2.225 -0.426 ----- -0.147 0.204 0.719 RESID 77 (V): 1.397 -0.235 ----- 0.603 1.007 0.801 RESID 78 (G): -1.131 ----- ----- -0.340 ----- -0.630 RESID 79 (A): -1.715 0.253 ----- -1.291 0.976 0.054 RESID 80 (T): -1.653 0.235 ----- -1.605 1.317 -0.362 RESID 81 (T): 4.346 -0.120 ----- 1.522 0.582 -0.230 RESID 82 (P): ----- 0.078 ----- -0.208 0.128 ----- RESID 83 (P): ----- 0.070 ----- 0.301 -0.274 ----- RESID 84 (V): -1.621 -0.038 ----- 0.843 0.260 0.011 RESID 85 (E): 5.705 0.367 ----- -0.276 1.862 -0.506 RESID 86 (A): 6.935 0.041 ----- -0.228 0.662 0.709 RESID 87 (K): 2.043 0.267 ----- -1.760 0.594 -0.174 RESID 88 (L): 4.532 -0.545 ----- 1.517 0.008 0.782 DATA CS_STAT_INFO N RMS: 3.180 ppm Count: 83 Average Difference: -0.322 +/- 3.183 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 92 Average Difference: -0.043 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.008 ppm Count: 87 Average Difference: -0.159 +/- 1.001 ppm DATA CS_STAT_INFO CB RMS: 1.072 ppm Count: 84 Average Difference: -0.318 +/- 1.030 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 83 Average Difference: -0.125 +/- 0.626 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.668 120.668 120.312 0.356 RESID 1 (M): HA 4.484 4.484 4.660 -0.176 RESID 1 (M): CA 55.257 55.257 55.828 -0.571 RESID 1 (M): CB 34.517 34.517 33.738 0.779 RESID 1 (M): H 8.313 8.313 8.426 -0.113 RESID 2 (Q): N 123.739 123.739 117.376 6.363 RESID 2 (Q): HA 4.030 4.030 4.341 -0.311 RESID 2 (Q): CA 57.874 57.874 57.117 0.757 RESID 2 (Q): CB 29.938 29.938 29.557 0.381 RESID 2 (Q): H 9.455 9.455 8.568 0.887 RESID 3 (H): N 119.115 119.115 117.841 1.274 RESID 3 (H): HA 5.116 5.116 4.951 0.165 RESID 3 (H): CA 55.494 55.494 55.434 0.059 RESID 3 (H): CB 31.015 31.015 30.451 0.564 RESID 3 (H): H 9.783 9.783 8.085 1.698 RESID 4 (A): N 122.648 122.648 124.224 -1.576 RESID 4 (A): HA 3.903 3.903 4.072 -0.169 RESID 4 (A): CA 56.479 56.479 55.875 0.604 RESID 4 (A): CB 19.194 19.194 18.401 0.793 RESID 4 (A): H 7.551 7.551 7.914 -0.363 RESID 5 (S): N 112.599 112.599 113.591 -0.992 RESID 5 (S): HA 4.298 4.298 4.180 0.118 RESID 5 (S): CA 62.117 62.117 62.087 0.030 RESID 5 (S): CB 62.334 62.334 62.416 -0.082 RESID 5 (S): H 8.736 8.736 8.523 0.213 RESID 6 (V): N 122.866 122.866 122.493 0.373 RESID 6 (V): HA 4.105 4.105 3.833 0.272 RESID 6 (V): CA 65.732 65.732 66.356 -0.624 RESID 6 (V): CB 32.737 32.737 31.667 1.070 RESID 6 (V): H 7.660 7.660 7.330 0.330 RESID 7 (I): N 121.715 121.715 120.194 1.521 RESID 7 (I): HA 4.224 4.224 4.176 0.048 RESID 7 (I): CA 65.329 65.329 65.980 -0.651 RESID 7 (I): CB 38.693 38.693 37.528 1.165 RESID 7 (I): H 8.519 8.519 8.210 0.309 RESID 8 (A): N 121.373 121.373 121.386 -0.013 RESID 8 (A): HA 3.895 3.895 4.021 -0.126 RESID 8 (A): CA 56.257 56.257 55.365 0.892 RESID 8 (A): CB 18.640 18.640 18.020 0.620 RESID 8 (A): H 8.940 8.940 8.104 0.836 RESID 9 (Q): N 115.076 115.076 119.205 -4.129 RESID 9 (Q): HA 3.870 3.870 3.958 -0.088 RESID 9 (Q): CA 59.192 59.192 58.970 0.222 RESID 9 (Q): CB 28.138 28.138 28.642 -0.504 RESID 9 (Q): H 7.729 7.729 7.856 -0.127 RESID 10 (F): N 120.207 120.207 118.855 1.352 RESID 10 (F): HA 4.085 4.085 3.852 0.233 RESID 10 (F): CA 60.893 60.893 61.793 -0.900 RESID 10 (F): CB 38.932 38.932 38.143 0.789 RESID 10 (F): H 7.301 7.301 7.935 -0.634 RESID 11 (V): N 117.569 117.569 117.274 0.295 RESID 11 (V): HA 3.307 3.307 3.910 -0.603 RESID 11 (V): CA 66.508 66.508 65.708 0.800 RESID 11 (V): CB 31.487 31.487 31.462 0.025 RESID 11 (V): H 8.370 8.370 7.854 0.516 RESID 12 (V): N 117.909 117.909 121.031 -3.122 RESID 12 (V): HA 3.741 3.741 3.675 0.066 RESID 12 (V): CA 65.876 65.876 66.560 -0.684 RESID 12 (V): CB 31.312 31.312 31.060 0.252 RESID 12 (V): H 8.294 8.294 8.107 0.187 RESID 13 (E): N 117.918 117.918 119.100 -1.182 RESID 13 (E): HA 3.742 3.742 4.017 -0.275 RESID 13 (E): CA 59.307 59.307 58.869 0.438 RESID 13 (E): CB 29.489 29.489 29.294 0.195 RESID 13 (E): H 7.750 7.750 8.183 -0.433 RESID 14 (E): N 113.478 113.478 118.330 -4.852 RESID 14 (E): HA 3.778 3.778 4.115 -0.337 RESID 14 (E): CA 56.800 56.800 58.910 -2.110 RESID 14 (E): CB 29.643 29.643 30.114 -0.471 RESID 14 (E): H 7.603 7.603 8.166 -0.563 RESID 15 (F): N 114.193 114.193 115.504 -1.311 RESID 15 (F): HA 4.939 4.939 4.684 0.255 RESID 15 (F): CA 58.095 58.095 58.934 -0.839 RESID 15 (F): CB 42.095 42.095 42.331 -0.236 RESID 15 (F): H 7.908 7.908 7.593 0.315 RESID 16 (L): N 121.492 121.492 121.511 -0.019 RESID 16 (L): HA 4.967 4.967 4.771 0.196 RESID 16 (L): CA 52.377 52.377 52.087 0.289 RESID 16 (L): CB 44.733 44.733 43.296 1.437 RESID 16 (L): H 8.015 8.015 7.969 0.046 RESID 17 (P): HA 4.383 4.383 4.419 -0.036 RESID 17 (P): CA 64.858 64.858 63.867 0.991 RESID 17 (P): CB 31.829 31.829 31.803 0.026 RESID 18 (D): N 116.508 116.508 118.140 -1.632 RESID 18 (D): HA 4.568 4.568 4.681 -0.113 RESID 18 (D): CA 54.688 54.688 54.148 0.540 RESID 18 (D): CB 40.626 40.626 40.609 0.017 RESID 18 (D): H 8.399 8.399 8.542 -0.143 RESID 19 (V): N 122.135 122.135 120.526 1.609 RESID 19 (V): HA 4.118 4.118 4.156 -0.038 RESID 19 (V): CA 61.293 61.293 60.328 0.965 RESID 19 (V): CB 33.582 33.582 33.293 0.289 RESID 19 (V): H 7.760 7.760 7.247 0.513 RESID 20 (A): N 129.301 129.301 130.588 -1.287 RESID 20 (A): HA 4.599 4.599 4.543 0.056 RESID 20 (A): CA 50.270 50.270 50.154 0.116 RESID 20 (A): CB 17.428 17.428 18.375 -0.948 RESID 20 (A): H 8.761 8.761 8.491 0.270 RESID 21 (P): HA 4.077 4.077 4.175 -0.098 RESID 21 (P): CA 66.203 66.203 65.512 0.691 RESID 21 (P): CB 31.408 31.408 31.805 -0.397 RESID 22 (A): N 116.106 116.106 118.348 -2.242 RESID 22 (A): HA 4.117 4.117 4.152 -0.035 RESID 22 (A): CA 53.996 53.996 54.034 -0.038 RESID 22 (A): CB 18.844 18.844 18.363 0.481 RESID 22 (A): H 8.064 8.064 7.989 0.075 RESID 23 (D): N 115.541 115.541 116.310 -0.769 RESID 23 (D): HA 4.677 4.677 4.575 0.102 RESID 23 (D): CA 54.336 54.336 53.722 0.614 RESID 23 (D): CB 41.353 41.353 40.383 0.970 RESID 23 (D): H 8.003 8.003 8.140 -0.137 RESID 24 (V): N 121.517 121.517 121.326 0.191 RESID 24 (V): HA 3.821 3.821 4.170 -0.349 RESID 24 (V): CA 62.345 62.345 61.627 0.718 RESID 24 (V): CB 31.733 31.733 32.870 -1.137 RESID 24 (V): H 7.069 7.069 7.564 -0.495 RESID 25 (D): N 129.329 129.329 126.777 2.552 RESID 25 (D): HA 4.574 4.574 4.813 -0.239 RESID 25 (D): CA 54.566 54.566 53.357 1.209 RESID 25 (D): CB 42.333 42.333 41.773 0.560 RESID 25 (D): H 8.474 8.474 8.687 -0.213 RESID 26 (V): N 121.920 121.920 120.474 1.446 RESID 26 (V): HA 4.108 4.108 4.000 0.108 RESID 26 (V): CA 64.518 64.518 63.615 0.903 RESID 26 (V): CB 31.198 31.198 32.003 -0.805 RESID 26 (V): H 8.591 8.591 8.586 0.005 RESID 27 (D): N 116.286 116.286 116.904 -0.618 RESID 27 (D): HA 5.145 5.145 4.593 0.552 RESID 27 (D): CA 54.181 54.181 53.133 1.048 RESID 27 (D): CB 42.575 42.575 40.437 2.138 RESID 27 (D): H 8.609 8.609 8.111 0.498 RESID 28 (L): N 125.116 125.116 122.212 2.904 RESID 28 (L): HA 4.011 4.011 4.541 -0.530 RESID 28 (L): CA 56.087 56.087 54.339 1.748 RESID 28 (L): CB 43.321 43.321 44.116 -0.795 RESID 28 (L): H 7.374 7.374 7.348 0.026 RESID 29 (D): N 125.924 125.924 124.793 1.131 RESID 29 (D): HA 4.834 4.834 4.596 0.238 RESID 29 (D): CA 53.920 53.920 54.898 -0.978 RESID 29 (D): CB 41.379 41.379 41.210 0.169 RESID 29 (D): H 8.699 8.699 8.613 0.086 RESID 30 (L): N 129.975 129.975 127.090 2.885 RESID 30 (L): HA 3.917 3.917 4.151 -0.234 RESID 30 (L): CA 56.388 56.388 57.352 -0.964 RESID 30 (L): CB 42.239 42.239 42.466 -0.227 RESID 30 (L): H 9.718 9.718 8.274 1.444 RESID 31 (V): N 121.212 121.212 118.332 2.880 RESID 31 (V): HA 4.193 4.193 3.659 0.534 RESID 31 (V): CA 64.433 64.433 65.923 -1.490 RESID 31 (V): CB 32.175 32.175 31.224 0.950 RESID 31 (V): H 8.163 8.163 7.746 0.417 RESID 32 (D): N 124.893 124.893 119.363 5.530 RESID 32 (D): HA 4.358 4.358 4.330 0.028 RESID 32 (D): CA 57.225 57.225 56.748 0.477 RESID 32 (D): CB 40.735 40.735 40.116 0.619 RESID 32 (D): H 9.385 9.385 8.750 0.635 RESID 33 (N): N 111.484 111.484 116.235 -4.751 RESID 33 (N): HA 4.720 4.720 4.554 0.166 RESID 33 (N): CA 53.886 53.886 53.875 0.011 RESID 33 (N): CB 39.006 39.006 39.135 -0.129 RESID 33 (N): H 7.396 7.396 7.508 -0.112 RESID 34 (G): N 106.957 106.957 105.939 1.018 RESID 34 (G): CA 46.607 46.607 45.650 0.957 RESID 34 (G): H 7.618 7.618 7.918 -0.300 RESID 35 (V): N 120.424 120.424 119.224 1.200 RESID 35 (V): HA 3.766 3.766 3.603 0.163 RESID 35 (V): CA 65.125 65.125 64.737 0.388 RESID 35 (V): CB 31.879 31.879 31.917 -0.038 RESID 35 (V): H 7.792 7.792 7.637 0.155 RESID 36 (I): N 116.364 116.364 120.370 -4.006 RESID 36 (I): HA 3.737 3.737 3.990 -0.253 RESID 36 (I): CA 60.685 60.685 61.190 -0.505 RESID 36 (I): CB 38.807 38.807 37.894 0.913 RESID 36 (I): H 7.331 7.331 7.782 -0.451 RESID 37 (D): N 127.306 127.306 127.378 -0.072 RESID 37 (D): HA 4.664 4.664 4.756 -0.092 RESID 37 (D): CA 51.616 51.616 52.838 -1.222 RESID 37 (D): CB 41.209 41.209 42.925 -1.716 RESID 37 (D): H 7.874 7.874 8.057 -0.183 RESID 38 (A): N 120.352 120.352 122.738 -2.386 RESID 38 (A): HA 3.995 3.995 4.067 -0.072 RESID 38 (A): CA 56.292 56.292 55.416 0.876 RESID 38 (A): CB 18.312 18.312 18.617 -0.305 RESID 38 (A): H 8.244 8.244 8.338 -0.094 RESID 39 (L): N 117.438 117.438 119.332 -1.894 RESID 39 (L): HA 4.250 4.250 4.216 0.034 RESID 39 (L): CA 57.355 57.355 57.481 -0.126 RESID 39 (L): CB 41.236 41.236 40.955 0.281 RESID 39 (L): H 7.688 7.688 8.324 -0.636 RESID 40 (G): N 112.015 112.015 107.279 4.736 RESID 40 (G): CA 48.099 48.099 47.156 0.943 RESID 40 (G): H 8.732 8.732 8.250 0.482 RESID 41 (L): N 122.983 122.983 123.262 -0.279 RESID 41 (L): HA 3.851 3.851 3.801 0.050 RESID 41 (L): CA 58.332 58.332 57.453 0.879 RESID 41 (L): CB 41.639 41.639 41.834 -0.195 RESID 41 (L): H 8.548 8.548 8.261 0.287 RESID 42 (L): N 116.076 116.076 119.890 -3.814 RESID 42 (L): HA 4.028 4.028 3.828 0.200 RESID 42 (L): CA 58.064 58.064 58.464 -0.400 RESID 42 (L): CB 40.940 40.940 41.758 -0.818 RESID 42 (L): H 7.168 7.168 7.583 -0.415 RESID 43 (K): N 119.831 119.831 119.027 0.804 RESID 43 (K): HA 4.284 4.284 4.027 0.257 RESID 43 (K): CA 59.644 59.644 59.838 -0.194 RESID 43 (K): CB 32.527 32.527 32.266 0.261 RESID 43 (K): H 7.640 7.640 8.225 -0.585 RESID 44 (V): N 121.046 121.046 120.105 0.941 RESID 44 (V): HA 3.949 3.949 4.015 -0.066 RESID 44 (V): CB 31.643 31.643 31.516 0.127 RESID 44 (V): H 8.269 8.269 7.743 0.526 RESID 45 (I): N 119.333 119.333 119.787 -0.454 RESID 45 (I): HA 3.404 3.404 3.680 -0.276 RESID 45 (I): CA 66.148 66.148 64.732 1.416 RESID 45 (I): CB 38.277 38.277 37.159 1.118 RESID 45 (I): H 8.145 8.145 7.771 0.374 RESID 46 (A): N 121.213 121.213 123.442 -2.229 RESID 46 (A): HA 4.257 4.257 4.095 0.162 RESID 46 (A): CA 55.164 55.164 55.218 -0.053 RESID 46 (A): CB 18.368 18.368 18.359 0.009 RESID 46 (A): H 7.792 7.792 7.999 -0.207 RESID 47 (W): N 121.416 121.416 120.325 1.091 RESID 47 (W): HA 4.234 4.234 4.408 -0.174 RESID 47 (W): CA 61.670 61.670 59.963 1.707 RESID 47 (W): CB 28.239 28.239 29.432 -1.193 RESID 47 (W): H 8.093 8.093 7.909 0.184 RESID 48 (L): N 118.963 118.963 121.086 -2.123 RESID 48 (L): HA 3.586 3.586 2.742 0.844 RESID 48 (L): CA 58.195 58.195 57.746 0.449 RESID 48 (L): CB 42.251 42.251 41.188 1.063 RESID 48 (L): H 8.693 8.693 7.530 1.163 RESID 49 (E): N 119.131 119.131 117.491 1.640 RESID 49 (E): HA 4.050 4.050 4.003 0.047 RESID 49 (E): CA 59.862 59.862 58.966 0.896 RESID 49 (E): CB 29.586 29.586 28.759 0.827 RESID 49 (E): H 7.771 7.771 7.860 -0.089 RESID 50 (D): N 119.941 119.941 120.890 -0.949 RESID 50 (D): HA 4.237 4.237 4.417 -0.180 RESID 50 (D): CA 57.355 57.355 56.577 0.778 RESID 50 (D): CB 42.383 42.383 40.938 1.445 RESID 50 (D): H 7.697 7.697 7.576 0.121 RESID 51 (R): N 116.911 116.911 117.514 -0.603 RESID 51 (R): HA 3.736 3.736 4.056 -0.320 RESID 51 (R): CA 56.364 56.364 58.253 -1.889 RESID 51 (R): CB 29.315 29.315 29.640 -0.325 RESID 51 (R): H 8.881 8.881 7.913 0.968 RESID 52 (F): N 112.328 112.328 118.013 -5.685 RESID 52 (F): HA 4.675 4.675 4.588 0.087 RESID 52 (F): CA 57.413 57.413 58.327 -0.914 RESID 52 (F): CB 40.892 40.892 39.309 1.583 RESID 52 (F): H 7.284 7.284 7.561 -0.277 RESID 53 (G): N 109.826 109.826 108.471 1.355 RESID 53 (G): CA 46.801 46.801 45.538 1.263 RESID 53 (G): H 7.427 7.427 7.832 -0.405 RESID 54 (I): N 119.127 119.127 114.704 4.423 RESID 54 (I): HA 3.951 3.951 4.519 -0.568 RESID 54 (I): CA 60.685 60.685 59.134 1.551 RESID 54 (I): CB 39.490 39.490 39.846 -0.355 RESID 54 (I): H 6.876 6.876 7.539 -0.663 RESID 55 (A): N 129.823 129.823 123.921 5.902 RESID 55 (A): HA 4.414 4.414 4.670 -0.256 RESID 55 (A): CA 51.610 51.610 50.409 1.201 RESID 55 (A): CB 19.262 19.262 20.102 -0.840 RESID 55 (A): H 8.499 8.499 8.589 -0.090 RESID 56 (A): N 126.300 126.300 127.192 -0.892 RESID 56 (A): HA 4.269 4.269 4.087 0.182 RESID 56 (A): CA 53.474 53.474 54.688 -1.214 RESID 56 (A): CB 19.244 19.244 18.574 0.670 RESID 56 (A): H 8.641 8.641 9.005 -0.364 RESID 57 (D): N 116.395 116.395 116.446 -0.051 RESID 57 (D): HA 4.479 4.479 4.358 0.121 RESID 57 (D): CA 55.226 55.226 56.546 -1.320 RESID 57 (D): CB 40.922 40.922 40.768 0.154 RESID 57 (D): H 8.337 8.337 8.527 -0.190 RESID 58 (D): N 118.557 118.557 119.407 -0.850 RESID 58 (D): HA 4.636 4.636 4.442 0.194 RESID 58 (D): CA 55.144 55.144 56.041 -0.897 RESID 58 (D): CB 41.504 41.504 41.234 0.270 RESID 58 (D): H 8.027 8.027 7.765 0.262 RESID 59 (V): N 118.898 118.898 113.340 5.558 RESID 59 (V): HA 4.176 4.176 4.470 -0.294 RESID 59 (V): CA 62.300 62.300 59.975 2.325 RESID 59 (V): CB 33.078 33.078 35.301 -2.223 RESID 59 (V): H 7.716 7.716 7.541 0.175 RESID 60 (E): N 122.888 122.888 121.525 1.363 RESID 60 (E): HA 4.284 4.284 4.539 -0.255 RESID 60 (E): CA 56.546 56.546 55.585 0.961 RESID 60 (E): CB 29.782 29.782 30.487 -0.705 RESID 60 (E): H 8.367 8.367 8.465 -0.098 RESID 61 (L): N 124.827 124.827 125.106 -0.279 RESID 61 (L): HA 4.358 4.358 4.494 -0.136 RESID 61 (L): CA 54.816 54.816 54.394 0.422 RESID 61 (L): CB 41.937 41.937 43.325 -1.388 RESID 61 (L): H 8.198 8.198 8.424 -0.226 RESID 62 (S): N 118.715 118.715 118.816 -0.101 RESID 62 (S): HA 4.809 4.809 4.977 -0.168 RESID 62 (S): CA 55.732 55.732 55.053 0.679 RESID 62 (S): CB 64.017 64.017 64.786 -0.769 RESID 62 (S): H 8.137 8.137 8.270 -0.133 RESID 63 (P): HA 4.253 4.253 4.354 -0.101 RESID 63 (P): CA 64.896 64.896 64.837 0.060 RESID 63 (P): CB 32.052 32.052 31.731 0.321 RESID 64 (E): N 116.554 116.554 118.746 -2.192 RESID 64 (E): HA 3.873 3.873 4.120 -0.247 RESID 64 (E): CA 58.719 58.719 58.927 -0.208 RESID 64 (E): CB 28.681 28.681 29.184 -0.503 RESID 64 (E): H 8.316 8.316 8.404 -0.088 RESID 65 (H): N 115.487 115.487 119.513 -4.026 RESID 65 (H): HA 4.280 4.280 4.247 0.033 RESID 65 (H): CA 57.652 57.652 58.363 -0.711 RESID 65 (H): CB 29.882 29.882 29.483 0.399 RESID 65 (H): H 7.274 7.274 8.245 -0.971 RESID 66 (F): N 116.127 116.127 115.506 0.621 RESID 66 (F): HA 4.766 4.766 4.363 0.403 RESID 66 (F): CA 55.782 55.782 57.654 -1.872 RESID 66 (F): CB 38.908 38.908 37.697 1.211 RESID 66 (F): H 7.239 7.239 7.630 -0.391 RESID 67 (R): N 112.468 112.468 119.231 -6.763 RESID 67 (R): HA 4.085 4.085 3.975 0.110 RESID 67 (R): CA 58.287 58.287 59.020 -0.733 RESID 67 (R): CB 31.760 31.760 30.489 1.271 RESID 67 (R): H 6.628 6.628 7.732 -1.104 RESID 68 (S): N 109.305 109.305 110.405 -1.100 RESID 68 (S): HA 4.980 4.980 4.774 0.206 RESID 68 (S): CA 55.785 55.785 56.346 -0.561 RESID 68 (S): CB 67.691 67.691 65.145 2.546 RESID 68 (S): H 8.145 8.145 7.393 0.752 RESID 69 (I): N 122.602 122.602 124.629 -2.027 RESID 69 (I): HA 3.676 3.676 3.740 -0.064 RESID 69 (I): CA 66.754 66.754 65.370 1.384 RESID 69 (I): CB 37.296 37.296 37.625 -0.329 RESID 69 (I): H 9.775 9.775 9.091 0.684 RESID 70 (R): N 118.764 118.764 119.191 -0.427 RESID 70 (R): HA 3.955 3.955 4.018 -0.063 RESID 70 (R): CA 60.533 60.533 59.770 0.763 RESID 70 (R): CB 30.418 30.418 29.748 0.670 RESID 70 (R): H 8.910 8.910 7.701 1.209 RESID 71 (S): N 117.670 117.670 115.388 2.282 RESID 71 (S): HA 4.330 4.330 4.267 0.063 RESID 71 (S): CA 62.287 62.287 61.204 1.083 RESID 71 (S): CB 63.278 63.278 62.755 0.523 RESID 71 (S): H 8.518 8.518 7.641 0.877 RESID 72 (I): N 127.447 127.447 123.277 4.170 RESID 72 (I): HA 3.910 3.910 3.738 0.172 RESID 72 (I): CA 66.811 66.811 65.305 1.506 RESID 72 (I): CB 38.398 38.398 37.786 0.612 RESID 72 (I): H 8.762 8.762 7.582 1.180 RESID 73 (D): N 121.636 121.636 120.024 1.612 RESID 73 (D): HA 4.013 4.013 4.415 -0.402 RESID 73 (D): CA 59.148 59.148 57.387 1.761 RESID 73 (D): CB 43.540 43.540 40.717 2.824 RESID 73 (D): H 8.677 8.677 8.345 0.332 RESID 74 (A): N 118.793 118.793 122.111 -3.318 RESID 74 (A): HA 4.044 4.044 4.104 -0.060 RESID 74 (A): CA 55.321 55.321 55.025 0.296 RESID 74 (A): CB 17.945 17.945 18.355 -0.410 RESID 74 (A): H 8.005 8.005 7.902 0.103 RESID 75 (F): N 121.235 121.235 119.848 1.387 RESID 75 (F): HA 4.038 4.038 4.015 0.023 RESID 75 (F): CA 61.015 61.015 61.856 -0.841 RESID 75 (F): CB 38.837 38.837 39.291 -0.454 RESID 75 (F): H 8.353 8.353 8.550 -0.197 RESID 76 (V): N 120.866 120.866 119.063 1.803 RESID 76 (V): HA 2.943 2.943 3.376 -0.433 RESID 76 (V): CA 66.901 66.901 67.385 -0.484 RESID 76 (V): CB 31.247 31.247 31.664 -0.417 RESID 76 (V): H 8.544 8.544 8.093 0.451 RESID 77 (V): N 121.408 121.408 119.705 1.703 RESID 77 (V): HA 3.495 3.495 3.664 -0.169 RESID 77 (V): CA 66.833 66.833 66.526 0.307 RESID 77 (V): CB 31.930 31.930 31.277 0.653 RESID 77 (V): H 8.708 8.708 8.387 0.321 RESID 78 (G): N 106.402 106.402 107.272 -0.870 RESID 78 (G): CA 46.840 46.840 47.141 -0.301 RESID 78 (G): H 7.945 7.945 8.623 -0.678 RESID 79 (A): N 121.146 121.146 122.574 -1.428 RESID 79 (A): HA 4.207 4.207 3.947 0.260 RESID 79 (A): CA 52.929 52.929 54.439 -1.510 RESID 79 (A): CB 19.261 19.261 18.256 1.005 RESID 79 (A): H 7.639 7.639 7.500 0.139 RESID 80 (T): N 107.668 107.668 110.503 -2.835 RESID 80 (T): HA 4.443 4.443 4.253 0.190 RESID 80 (T): CA 61.406 61.406 63.196 -1.790 RESID 80 (T): CB 70.767 70.767 69.491 1.276 RESID 80 (T): H 7.449 7.449 7.703 -0.254 RESID 81 (T): N 119.953 119.953 116.629 3.324 RESID 81 (T): HA 4.665 4.665 4.793 -0.128 RESID 81 (T): CA 60.412 60.412 59.016 1.396 RESID 81 (T): CB 70.113 70.113 69.463 0.650 RESID 81 (T): H 7.685 7.685 7.875 -0.190 RESID 82 (P): HA 4.689 4.689 4.627 0.062 RESID 82 (P): CA 61.688 61.688 62.080 -0.392 RESID 82 (P): CB 30.969 30.969 30.659 0.310 RESID 83 (P): HA 4.481 4.481 4.495 -0.014 RESID 83 (P): CA 62.931 62.931 62.321 0.610 RESID 83 (P): CB 32.193 32.193 32.619 -0.426 RESID 84 (V): N 120.691 120.691 122.156 -1.465 RESID 84 (V): HA 4.093 4.093 4.220 -0.127 RESID 84 (V): CA 62.339 62.339 61.581 0.758 RESID 84 (V): CB 32.851 32.851 33.674 -0.823 RESID 84 (V): H 8.257 8.257 8.105 0.152 RESID 85 (E): N 127.655 127.655 123.153 4.502 RESID 85 (E): HA 4.284 4.284 3.847 0.437 RESID 85 (E): CA 56.754 56.754 56.549 0.205 RESID 85 (E): CB 30.559 30.559 28.004 2.555 RESID 85 (E): H 8.202 8.202 8.670 -0.468 RESID 86 (A): N 126.437 126.437 120.847 5.590 RESID 86 (A): HA 4.051 4.051 4.156 -0.105 RESID 86 (A): CA 52.148 52.148 52.638 -0.490 RESID 86 (A): CB 19.460 19.460 19.825 -0.365 RESID 86 (A): H 8.323 8.323 8.206 0.117 RESID 87 (K): N 121.796 121.796 120.579 1.217 RESID 87 (K): HA 4.347 4.347 4.029 0.318 RESID 87 (K): CA 56.297 56.297 58.092 -1.795 RESID 87 (K): CB 33.276 33.276 32.468 0.808 RESID 87 (K): H 8.333 8.333 8.387 -0.054 RESID 88 (L): N 125.576 125.576 120.892 4.684 RESID 88 (L): HA 3.907 3.907 4.467 -0.560 RESID 88 (L): CA 55.772 55.772 54.623 1.149 RESID 88 (L): CB 42.472 42.472 42.239 0.233 RESID 88 (L): H 8.444 8.444 7.653 0.791 N HA C CA CB H RESID 2 (Q): 6.363 -0.311 ----- 0.757 0.381 0.887 RESID 3 (H): 1.274 0.165 ----- 0.059 0.564 1.698 RESID 4 (A): -1.576 -0.169 ----- 0.604 0.793 -0.363 RESID 5 (S): -0.992 0.118 ----- 0.030 -0.082 0.213 RESID 6 (V): 0.373 0.272 ----- -0.624 1.070 0.330 RESID 7 (I): 1.521 0.048 ----- -0.651 1.165 0.309 RESID 8 (A): -0.013 -0.126 ----- 0.892 0.620 0.836 RESID 9 (Q): -4.129 -0.088 ----- 0.222 -0.504 -0.127 RESID 10 (F): 1.352 0.233 ----- -0.900 0.789 -0.634 RESID 11 (V): 0.295 -0.603 ----- 0.800 0.025 0.516 RESID 12 (V): -3.122 0.066 ----- -0.684 0.252 0.187 RESID 13 (E): -1.182 -0.275 ----- 0.438 0.195 -0.433 RESID 14 (E): -4.852 -0.337 ----- -2.110 -0.471 -0.563 RESID 15 (F): -1.311 0.255 ----- -0.839 -0.236 0.315 RESID 16 (L): -0.019 0.196 ----- 0.289 1.437 0.046 RESID 17 (P): ----- -0.036 ----- 0.991 0.026 ----- RESID 18 (D): -1.632 -0.113 ----- 0.540 0.017 -0.143 RESID 19 (V): 1.609 -0.038 ----- 0.965 0.289 0.513 RESID 20 (A): -1.287 0.056 ----- 0.116 -0.948 0.270 RESID 21 (P): ----- -0.098 ----- 0.691 -0.397 ----- RESID 22 (A): -2.242 -0.035 ----- -0.038 0.481 0.075 RESID 23 (D): -0.769 0.102 ----- 0.614 0.970 -0.137 RESID 24 (V): 0.191 -0.349 ----- 0.718 -1.137 -0.495 RESID 25 (D): 2.552 -0.239 ----- 1.209 0.560 -0.213 RESID 26 (V): 1.446 0.108 ----- 0.903 -0.805 0.005 RESID 27 (D): -0.618 0.552 ----- 1.048 2.138 0.498 RESID 28 (L): 2.904 -0.530 ----- 1.748 -0.795 0.026 RESID 29 (D): 1.131 0.238 ----- -0.978 0.169 0.086 RESID 30 (L): 2.885 -0.234 ----- -0.964 -0.227 1.444 RESID 31 (V): 2.880 0.534 ----- -1.490 0.950 0.417 RESID 32 (D): 5.530 0.028 ----- 0.477 0.619 0.635 RESID 33 (N): -4.751 0.166 ----- 0.011 -0.129 -0.112 RESID 34 (G): 1.018 ----- ----- 0.957 ----- -0.300 RESID 35 (V): 1.200 0.163 ----- 0.388 -0.038 0.155 RESID 36 (I): -4.006 -0.253 ----- -0.505 0.913 -0.451 RESID 37 (D): -0.072 -0.092 ----- -1.222 -1.716 -0.183 RESID 38 (A): -2.386 -0.072 ----- 0.876 -0.305 -0.094 RESID 39 (L): -1.894 0.034 ----- -0.126 0.281 -0.636 RESID 40 (G): 4.736 ----- ----- 0.943 ----- 0.482 RESID 41 (L): -0.279 0.050 ----- 0.879 -0.195 0.287 RESID 42 (L): -3.814 0.200 ----- -0.400 -0.818 -0.415 RESID 43 (K): 0.804 0.257 ----- -0.194 0.261 -0.585 RESID 44 (V): 0.941 -0.066 ----- ----- 0.127 0.526 RESID 45 (I): -0.454 -0.276 ----- 1.416 1.118 0.374 RESID 46 (A): -2.229 0.162 ----- -0.053 0.009 -0.207 RESID 47 (W): 1.091 -0.174 ----- 1.707 -1.193 0.184 RESID 48 (L): -2.123 0.844 ----- 0.449 1.063 1.163 RESID 49 (E): 1.640 0.047 ----- 0.896 0.827 -0.089 RESID 50 (D): -0.949 -0.180 ----- 0.778 1.445 0.121 RESID 51 (R): -0.603 -0.320 ----- -1.889 -0.325 0.968 RESID 52 (F): -5.685 0.087 ----- -0.914 1.583 -0.277 RESID 53 (G): 1.355 ----- ----- 1.263 ----- -0.405 RESID 54 (I): 4.423 -0.568 ----- 1.551 -0.355 -0.663 RESID 55 (A): 5.902 -0.256 ----- 1.201 -0.840 -0.090 RESID 56 (A): -0.892 0.182 ----- -1.214 0.670 -0.364 RESID 57 (D): -0.051 0.121 ----- -1.320 0.154 -0.190 RESID 58 (D): -0.850 0.194 ----- -0.897 0.270 0.262 RESID 59 (V): 5.558 -0.294 ----- 2.325 -2.223 0.175 RESID 60 (E): 1.363 -0.255 ----- 0.961 -0.705 -0.098 RESID 61 (L): -0.279 -0.136 ----- 0.422 -1.388 -0.226 RESID 62 (S): -0.101 -0.168 ----- 0.679 -0.769 -0.133 RESID 63 (P): ----- -0.101 ----- 0.060 0.321 ----- RESID 64 (E): -2.192 -0.247 ----- -0.208 -0.503 -0.088 RESID 65 (H): -4.026 0.033 ----- -0.711 0.399 -0.971 RESID 66 (F): 0.621 0.403 ----- -1.872 1.211 -0.391 RESID 67 (R): -6.763 0.110 ----- -0.733 1.271 -1.104 RESID 68 (S): -1.100 0.206 ----- -0.561 2.546 0.752 RESID 69 (I): -2.027 -0.064 ----- 1.384 -0.329 0.684 RESID 70 (R): -0.427 -0.063 ----- 0.763 0.670 1.209 RESID 71 (S): 2.282 0.063 ----- 1.083 0.523 0.877 RESID 72 (I): 4.170 0.172 ----- 1.506 0.612 1.180 RESID 73 (D): 1.612 -0.402 ----- 1.761 2.824 0.332 RESID 74 (A): -3.318 -0.060 ----- 0.296 -0.410 0.103 RESID 75 (F): 1.387 0.023 ----- -0.841 -0.454 -0.197 RESID 76 (V): 1.803 -0.433 ----- -0.484 -0.417 0.451 RESID 77 (V): 1.703 -0.169 ----- 0.307 0.653 0.321 RESID 78 (G): -0.870 ----- ----- -0.301 ----- -0.678 RESID 79 (A): -1.428 0.260 ----- -1.510 1.005 0.139 RESID 80 (T): -2.835 0.190 ----- -1.790 1.276 -0.254 RESID 81 (T): 3.324 -0.128 ----- 1.396 0.650 -0.190 RESID 82 (P): ----- 0.062 ----- -0.392 0.310 ----- RESID 83 (P): ----- -0.014 ----- 0.610 -0.426 ----- RESID 84 (V): -1.465 -0.127 ----- 0.758 -0.823 0.152 RESID 85 (E): 4.502 0.437 ----- 0.205 2.555 -0.468 RESID 86 (A): 5.590 -0.105 ----- -0.490 -0.365 0.117 RESID 87 (K): 1.217 0.318 ----- -1.795 0.808 -0.054 RESID 88 (L): 4.684 -0.560 ----- 1.149 0.233 0.791 DATA CS_STAT_INFO N RMS: 2.743 ppm Count: 83 Average Difference: -0.168 +/- 2.755 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 92 Average Difference: 0.049 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.994 ppm Count: 87 Average Difference: -0.147 +/- 0.989 ppm DATA CS_STAT_INFO CB RMS: 0.938 ppm Count: 84 Average Difference: -0.245 +/- 0.911 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 83 Average Difference: -0.096 +/- 0.533 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.668 120.668 122.914 -2.246 RESID 1 (M): HA 4.484 4.484 4.353 0.131 RESID 1 (M): CA 55.257 55.257 56.991 -1.734 RESID 1 (M): CB 34.517 34.517 33.245 1.272 RESID 1 (M): H 8.313 8.313 8.759 -0.446 RESID 2 (Q): N 123.739 123.739 116.053 7.686 RESID 2 (Q): HA 4.030 4.030 3.801 0.229 RESID 2 (Q): CA 57.874 57.874 56.319 1.555 RESID 2 (Q): CB 29.938 29.938 27.080 2.858 RESID 2 (Q): H 9.455 9.455 8.084 1.371 RESID 3 (H): N 119.115 119.115 114.731 4.384 RESID 3 (H): HA 5.116 5.116 4.317 0.799 RESID 3 (H): CA 55.494 55.494 56.375 -0.881 RESID 3 (H): CB 31.015 31.015 27.842 3.173 RESID 3 (H): H 9.783 9.783 8.341 1.442 RESID 4 (A): N 122.648 122.648 122.454 0.194 RESID 4 (A): HA 3.903 3.903 4.145 -0.242 RESID 4 (A): CA 56.479 56.479 55.239 1.240 RESID 4 (A): CB 19.194 19.194 18.884 0.310 RESID 4 (A): H 7.551 7.551 8.448 -0.897 RESID 5 (S): N 112.599 112.599 114.520 -1.921 RESID 5 (S): HA 4.298 4.298 4.213 0.085 RESID 5 (S): CA 62.117 62.117 62.050 0.067 RESID 5 (S): CB 62.334 62.334 62.469 -0.135 RESID 5 (S): H 8.736 8.736 8.461 0.275 RESID 6 (V): N 122.866 122.866 122.149 0.717 RESID 6 (V): HA 4.105 4.105 3.769 0.336 RESID 6 (V): CA 65.732 65.732 66.394 -0.662 RESID 6 (V): CB 32.737 32.737 31.604 1.133 RESID 6 (V): H 7.660 7.660 7.332 0.328 RESID 7 (I): N 121.715 121.715 119.927 1.788 RESID 7 (I): HA 4.224 4.224 4.169 0.055 RESID 7 (I): CA 65.329 65.329 65.889 -0.560 RESID 7 (I): CB 38.693 38.693 37.539 1.154 RESID 7 (I): H 8.519 8.519 7.608 0.911 RESID 8 (A): N 121.373 121.373 121.349 0.024 RESID 8 (A): HA 3.895 3.895 4.025 -0.130 RESID 8 (A): CA 56.257 56.257 55.326 0.931 RESID 8 (A): CB 18.640 18.640 18.016 0.624 RESID 8 (A): H 8.940 8.940 7.963 0.977 RESID 9 (Q): N 115.076 115.076 119.102 -4.026 RESID 9 (Q): HA 3.870 3.870 3.963 -0.093 RESID 9 (Q): CA 59.192 59.192 58.904 0.288 RESID 9 (Q): CB 28.138 28.138 28.635 -0.497 RESID 9 (Q): H 7.729 7.729 8.034 -0.305 RESID 10 (F): N 120.207 120.207 118.607 1.600 RESID 10 (F): HA 4.085 4.085 3.909 0.176 RESID 10 (F): CA 60.893 60.893 61.611 -0.718 RESID 10 (F): CB 38.932 38.932 38.372 0.560 RESID 10 (F): H 7.301 7.301 7.877 -0.576 RESID 11 (V): N 117.569 117.569 117.521 0.048 RESID 11 (V): HA 3.307 3.307 3.856 -0.549 RESID 11 (V): CA 66.508 66.508 65.945 0.562 RESID 11 (V): CB 31.487 31.487 31.528 -0.041 RESID 11 (V): H 8.370 8.370 7.789 0.581 RESID 12 (V): N 117.909 117.909 117.013 0.896 RESID 12 (V): HA 3.741 3.741 3.696 0.045 RESID 12 (V): CA 65.876 65.876 66.564 -0.688 RESID 12 (V): CB 31.312 31.312 31.551 -0.239 RESID 12 (V): H 8.294 8.294 7.736 0.558 RESID 13 (E): N 117.918 117.918 118.922 -1.004 RESID 13 (E): HA 3.742 3.742 3.889 -0.147 RESID 13 (E): CA 59.307 59.307 58.748 0.559 RESID 13 (E): CB 29.489 29.489 29.006 0.483 RESID 13 (E): H 7.750 7.750 8.110 -0.360 RESID 14 (E): N 113.478 113.478 117.401 -3.923 RESID 14 (E): HA 3.778 3.778 3.851 -0.073 RESID 14 (E): CA 56.800 56.800 58.604 -1.804 RESID 14 (E): CB 29.643 29.643 29.853 -0.210 RESID 14 (E): H 7.603 7.603 7.976 -0.373 RESID 15 (F): N 114.193 114.193 113.046 1.147 RESID 15 (F): HA 4.939 4.939 4.645 0.294 RESID 15 (F): CA 58.095 58.095 58.511 -0.416 RESID 15 (F): CB 42.095 42.095 42.327 -0.232 RESID 15 (F): H 7.908 7.908 7.394 0.514 RESID 16 (L): N 121.492 121.492 121.559 -0.067 RESID 16 (L): HA 4.967 4.967 4.896 0.071 RESID 16 (L): CA 52.377 52.377 52.326 0.051 RESID 16 (L): CB 44.733 44.733 43.678 1.055 RESID 16 (L): H 8.015 8.015 8.326 -0.311 RESID 17 (P): HA 4.383 4.383 4.406 -0.023 RESID 17 (P): CA 64.858 64.858 63.959 0.899 RESID 17 (P): CB 31.829 31.829 31.837 -0.008 RESID 18 (D): N 116.508 116.508 118.338 -1.830 RESID 18 (D): HA 4.568 4.568 4.750 -0.182 RESID 18 (D): CA 54.688 54.688 53.851 0.837 RESID 18 (D): CB 40.626 40.626 40.383 0.242 RESID 18 (D): H 8.399 8.399 8.616 -0.217 RESID 19 (V): N 122.135 122.135 120.800 1.335 RESID 19 (V): HA 4.118 4.118 4.084 0.034 RESID 19 (V): CA 61.293 61.293 61.574 -0.281 RESID 19 (V): CB 33.582 33.582 34.009 -0.427 RESID 19 (V): H 7.760 7.760 7.190 0.570 RESID 20 (A): N 129.301 129.301 130.756 -1.455 RESID 20 (A): HA 4.599 4.599 4.575 0.024 RESID 20 (A): CA 50.270 50.270 50.025 0.245 RESID 20 (A): CB 17.428 17.428 18.364 -0.936 RESID 20 (A): H 8.761 8.761 8.518 0.243 RESID 21 (P): HA 4.077 4.077 4.175 -0.098 RESID 21 (P): CA 66.203 66.203 65.501 0.702 RESID 21 (P): CB 31.408 31.408 31.827 -0.419 RESID 22 (A): N 116.106 116.106 118.517 -2.411 RESID 22 (A): HA 4.117 4.117 4.158 -0.041 RESID 22 (A): CA 53.996 53.996 54.084 -0.088 RESID 22 (A): CB 18.844 18.844 18.413 0.431 RESID 22 (A): H 8.064 8.064 8.010 0.054 RESID 23 (D): N 115.541 115.541 115.757 -0.216 RESID 23 (D): HA 4.677 4.677 4.609 0.068 RESID 23 (D): CA 54.336 54.336 53.640 0.696 RESID 23 (D): CB 41.353 41.353 40.588 0.765 RESID 23 (D): H 8.003 8.003 8.011 -0.008 RESID 24 (V): N 121.517 121.517 121.258 0.259 RESID 24 (V): HA 3.821 3.821 4.168 -0.347 RESID 24 (V): CA 62.345 62.345 61.191 1.154 RESID 24 (V): CB 31.733 31.733 32.456 -0.723 RESID 24 (V): H 7.069 7.069 7.541 -0.472 RESID 25 (D): N 129.329 129.329 126.379 2.950 RESID 25 (D): HA 4.574 4.574 4.734 -0.160 RESID 25 (D): CA 54.566 54.566 52.912 1.654 RESID 25 (D): CB 42.333 42.333 42.274 0.059 RESID 25 (D): H 8.474 8.474 8.671 -0.197 RESID 26 (V): N 121.920 121.920 122.386 -0.466 RESID 26 (V): HA 4.108 4.108 4.111 -0.003 RESID 26 (V): CA 64.518 64.518 62.530 1.988 RESID 26 (V): CB 31.198 31.198 31.227 -0.029 RESID 26 (V): H 8.591 8.591 8.715 -0.124 RESID 27 (D): N 116.286 116.286 118.853 -2.567 RESID 27 (D): HA 5.145 5.145 4.732 0.413 RESID 27 (D): CA 54.181 54.181 54.503 -0.322 RESID 27 (D): CB 42.575 42.575 41.599 0.976 RESID 27 (D): H 8.609 8.609 8.158 0.451 RESID 28 (L): N 125.116 125.116 121.959 3.157 RESID 28 (L): HA 4.011 4.011 4.455 -0.444 RESID 28 (L): CA 56.087 56.087 54.171 1.916 RESID 28 (L): CB 43.321 43.321 44.452 -1.131 RESID 28 (L): H 7.374 7.374 7.342 0.032 RESID 29 (D): N 125.924 125.924 123.804 2.120 RESID 29 (D): HA 4.834 4.834 4.589 0.245 RESID 29 (D): CA 53.920 53.920 54.831 -0.911 RESID 29 (D): CB 41.379 41.379 41.913 -0.534 RESID 29 (D): H 8.699 8.699 8.590 0.109 RESID 30 (L): N 129.975 129.975 128.829 1.146 RESID 30 (L): HA 3.917 3.917 4.139 -0.222 RESID 30 (L): CA 56.388 56.388 57.299 -0.911 RESID 30 (L): CB 42.239 42.239 42.407 -0.168 RESID 30 (L): H 9.718 9.718 8.246 1.472 RESID 31 (V): N 121.212 121.212 119.138 2.074 RESID 31 (V): HA 4.193 4.193 3.572 0.621 RESID 31 (V): CA 64.433 64.433 66.876 -2.443 RESID 31 (V): CB 32.175 32.175 31.674 0.501 RESID 31 (V): H 8.163 8.163 7.724 0.439 RESID 32 (D): N 124.893 124.893 119.755 5.138 RESID 32 (D): HA 4.358 4.358 4.367 -0.009 RESID 32 (D): CA 57.225 57.225 56.828 0.397 RESID 32 (D): CB 40.735 40.735 40.017 0.718 RESID 32 (D): H 9.385 9.385 8.892 0.493 RESID 33 (N): N 111.484 111.484 116.164 -4.680 RESID 33 (N): HA 4.720 4.720 4.558 0.162 RESID 33 (N): CA 53.886 53.886 53.916 -0.030 RESID 33 (N): CB 39.006 39.006 39.126 -0.120 RESID 33 (N): H 7.396 7.396 7.497 -0.101 RESID 34 (G): N 106.957 106.957 106.256 0.701 RESID 34 (G): CA 46.607 46.607 45.516 1.091 RESID 34 (G): H 7.618 7.618 7.856 -0.238 RESID 35 (V): N 120.424 120.424 118.858 1.566 RESID 35 (V): HA 3.766 3.766 3.618 0.148 RESID 35 (V): CA 65.125 65.125 64.884 0.241 RESID 35 (V): CB 31.879 31.879 31.765 0.114 RESID 35 (V): H 7.792 7.792 7.669 0.123 RESID 36 (I): N 116.364 116.364 118.792 -2.428 RESID 36 (I): HA 3.737 3.737 4.061 -0.324 RESID 36 (I): CA 60.685 60.685 61.457 -0.772 RESID 36 (I): CB 38.807 38.807 38.394 0.413 RESID 36 (I): H 7.331 7.331 7.817 -0.486 RESID 37 (D): N 127.306 127.306 126.189 1.117 RESID 37 (D): HA 4.664 4.664 4.698 -0.034 RESID 37 (D): CA 51.616 51.616 52.662 -1.046 RESID 37 (D): CB 41.209 41.209 43.749 -2.540 RESID 37 (D): H 7.874 7.874 8.132 -0.258 RESID 38 (A): N 120.352 120.352 122.778 -2.426 RESID 38 (A): HA 3.995 3.995 4.127 -0.132 RESID 38 (A): CA 56.292 56.292 55.425 0.867 RESID 38 (A): CB 18.312 18.312 18.479 -0.167 RESID 38 (A): H 8.244 8.244 8.354 -0.110 RESID 39 (L): N 117.438 117.438 119.349 -1.911 RESID 39 (L): HA 4.250 4.250 4.253 -0.003 RESID 39 (L): CA 57.355 57.355 57.565 -0.210 RESID 39 (L): CB 41.236 41.236 40.997 0.239 RESID 39 (L): H 7.688 7.688 8.370 -0.682 RESID 40 (G): N 112.015 112.015 107.356 4.659 RESID 40 (G): CA 48.099 48.099 47.275 0.824 RESID 40 (G): H 8.732 8.732 8.327 0.405 RESID 41 (L): N 122.983 122.983 123.197 -0.214 RESID 41 (L): HA 3.851 3.851 3.881 -0.030 RESID 41 (L): CA 58.332 58.332 57.440 0.892 RESID 41 (L): CB 41.639 41.639 41.889 -0.250 RESID 41 (L): H 8.548 8.548 8.463 0.085 RESID 42 (L): N 116.076 116.076 120.012 -3.936 RESID 42 (L): HA 4.028 4.028 3.850 0.178 RESID 42 (L): CA 58.064 58.064 58.511 -0.447 RESID 42 (L): CB 40.940 40.940 41.746 -0.806 RESID 42 (L): H 7.168 7.168 7.659 -0.491 RESID 43 (K): N 119.831 119.831 119.068 0.763 RESID 43 (K): HA 4.284 4.284 4.043 0.241 RESID 43 (K): CA 59.644 59.644 59.915 -0.271 RESID 43 (K): CB 32.527 32.527 32.318 0.209 RESID 43 (K): H 7.640 7.640 8.244 -0.604 RESID 44 (V): N 121.046 121.046 120.101 0.945 RESID 44 (V): HA 3.949 3.949 3.862 0.087 RESID 44 (V): CB 31.643 31.643 31.359 0.284 RESID 44 (V): H 8.269 8.269 7.738 0.531 RESID 45 (I): N 119.333 119.333 121.328 -1.995 RESID 45 (I): HA 3.404 3.404 3.986 -0.582 RESID 45 (I): CA 66.148 66.148 63.784 2.364 RESID 45 (I): CB 38.277 38.277 37.353 0.923 RESID 45 (I): H 8.145 8.145 7.904 0.241 RESID 46 (A): N 121.213 121.213 122.399 -1.186 RESID 46 (A): HA 4.257 4.257 4.033 0.224 RESID 46 (A): CA 55.164 55.164 55.307 -0.143 RESID 46 (A): CB 18.368 18.368 18.550 -0.182 RESID 46 (A): H 7.792 7.792 7.914 -0.122 RESID 47 (W): N 121.416 121.416 119.927 1.489 RESID 47 (W): HA 4.234 4.234 4.407 -0.173 RESID 47 (W): CA 61.670 61.670 59.750 1.920 RESID 47 (W): CB 28.239 28.239 29.259 -1.020 RESID 47 (W): H 8.093 8.093 7.943 0.150 RESID 48 (L): N 118.963 118.963 120.081 -1.118 RESID 48 (L): HA 3.586 3.586 2.903 0.683 RESID 48 (L): CA 58.195 58.195 57.198 0.997 RESID 48 (L): CB 42.251 42.251 40.472 1.779 RESID 48 (L): H 8.693 8.693 7.124 1.569 RESID 49 (E): N 119.131 119.131 117.716 1.415 RESID 49 (E): HA 4.050 4.050 4.035 0.015 RESID 49 (E): CA 59.862 59.862 58.830 1.032 RESID 49 (E): CB 29.586 29.586 28.832 0.754 RESID 49 (E): H 7.771 7.771 7.631 0.140 RESID 50 (D): N 119.941 119.941 119.787 0.154 RESID 50 (D): HA 4.237 4.237 4.459 -0.222 RESID 50 (D): CA 57.355 57.355 56.567 0.788 RESID 50 (D): CB 42.383 42.383 40.667 1.716 RESID 50 (D): H 7.697 7.697 7.687 0.010 RESID 51 (R): N 116.911 116.911 119.057 -2.146 RESID 51 (R): HA 3.736 3.736 4.046 -0.310 RESID 51 (R): CA 56.364 56.364 58.196 -1.832 RESID 51 (R): CB 29.315 29.315 29.817 -0.501 RESID 51 (R): H 8.881 8.881 7.925 0.956 RESID 52 (F): N 112.328 112.328 116.276 -3.948 RESID 52 (F): HA 4.675 4.675 4.646 0.029 RESID 52 (F): CA 57.413 57.413 57.914 -0.501 RESID 52 (F): CB 40.892 40.892 39.297 1.595 RESID 52 (F): H 7.284 7.284 7.664 -0.380 RESID 53 (G): N 109.826 109.826 108.784 1.042 RESID 53 (G): CA 46.801 46.801 45.487 1.314 RESID 53 (G): H 7.427 7.427 7.588 -0.161 RESID 54 (I): N 119.127 119.127 114.577 4.550 RESID 54 (I): HA 3.951 3.951 4.536 -0.585 RESID 54 (I): CA 60.685 60.685 59.172 1.513 RESID 54 (I): CB 39.490 39.490 39.985 -0.495 RESID 54 (I): H 6.876 6.876 7.648 -0.772 RESID 55 (A): N 129.823 129.823 124.297 5.526 RESID 55 (A): HA 4.414 4.414 4.627 -0.213 RESID 55 (A): CA 51.610 51.610 50.578 1.032 RESID 55 (A): CB 19.262 19.262 19.823 -0.561 RESID 55 (A): H 8.499 8.499 8.388 0.111 RESID 56 (A): N 126.300 126.300 127.022 -0.722 RESID 56 (A): HA 4.269 4.269 4.040 0.229 RESID 56 (A): CA 53.474 53.474 54.606 -1.132 RESID 56 (A): CB 19.244 19.244 18.440 0.804 RESID 56 (A): H 8.641 8.641 8.973 -0.332 RESID 57 (D): N 116.395 116.395 116.838 -0.443 RESID 57 (D): HA 4.479 4.479 4.392 0.087 RESID 57 (D): CA 55.226 55.226 56.302 -1.076 RESID 57 (D): CB 40.922 40.922 39.820 1.102 RESID 57 (D): H 8.337 8.337 8.631 -0.294 RESID 58 (D): N 118.557 118.557 118.830 -0.273 RESID 58 (D): HA 4.636 4.636 4.429 0.207 RESID 58 (D): CA 55.144 55.144 55.920 -0.776 RESID 58 (D): CB 41.504 41.504 41.315 0.189 RESID 58 (D): H 8.027 8.027 7.926 0.101 RESID 59 (V): N 118.898 118.898 118.044 0.854 RESID 59 (V): HA 4.176 4.176 4.277 -0.101 RESID 59 (V): CA 62.300 62.300 61.199 1.101 RESID 59 (V): CB 33.078 33.078 35.197 -2.119 RESID 59 (V): H 7.716 7.716 7.449 0.267 RESID 60 (E): N 122.888 122.888 126.993 -4.105 RESID 60 (E): HA 4.284 4.284 4.512 -0.228 RESID 60 (E): CA 56.546 56.546 55.639 0.907 RESID 60 (E): CB 29.782 29.782 30.676 -0.894 RESID 60 (E): H 8.367 8.367 8.398 -0.031 RESID 61 (L): N 124.827 124.827 125.469 -0.642 RESID 61 (L): HA 4.358 4.358 4.483 -0.125 RESID 61 (L): CA 54.816 54.816 53.991 0.825 RESID 61 (L): CB 41.937 41.937 43.263 -1.326 RESID 61 (L): H 8.198 8.198 8.490 -0.292 RESID 62 (S): N 118.715 118.715 118.956 -0.241 RESID 62 (S): HA 4.809 4.809 4.899 -0.090 RESID 62 (S): CA 55.732 55.732 55.989 -0.257 RESID 62 (S): CB 64.017 64.017 64.689 -0.672 RESID 62 (S): H 8.137 8.137 8.246 -0.109 RESID 63 (P): HA 4.253 4.253 4.307 -0.054 RESID 63 (P): CA 64.896 64.896 64.798 0.098 RESID 63 (P): CB 32.052 32.052 31.722 0.330 RESID 64 (E): N 116.554 116.554 119.194 -2.640 RESID 64 (E): HA 3.873 3.873 4.143 -0.270 RESID 64 (E): CA 58.719 58.719 58.888 -0.169 RESID 64 (E): CB 28.681 28.681 29.195 -0.514 RESID 64 (E): H 8.316 8.316 8.373 -0.057 RESID 65 (H): N 115.487 115.487 120.291 -4.804 RESID 65 (H): HA 4.280 4.280 4.262 0.018 RESID 65 (H): CA 57.652 57.652 58.373 -0.721 RESID 65 (H): CB 29.882 29.882 29.390 0.492 RESID 65 (H): H 7.274 7.274 8.180 -0.906 RESID 66 (F): N 116.127 116.127 116.486 -0.359 RESID 66 (F): HA 4.766 4.766 4.498 0.268 RESID 66 (F): CA 55.782 55.782 58.455 -2.673 RESID 66 (F): CB 38.908 38.908 37.699 1.209 RESID 66 (F): H 7.239 7.239 7.707 -0.468 RESID 67 (R): N 112.468 112.468 118.227 -5.759 RESID 67 (R): HA 4.085 4.085 3.980 0.105 RESID 67 (R): CA 58.287 58.287 58.786 -0.499 RESID 67 (R): CB 31.760 31.760 30.490 1.270 RESID 67 (R): H 6.628 6.628 7.721 -1.093 RESID 68 (S): N 109.305 109.305 110.872 -1.567 RESID 68 (S): HA 4.980 4.980 4.792 0.188 RESID 68 (S): CA 55.785 55.785 56.526 -0.742 RESID 68 (S): CB 67.691 67.691 65.279 2.412 RESID 68 (S): H 8.145 8.145 7.297 0.848 RESID 69 (I): N 122.602 122.602 125.099 -2.497 RESID 69 (I): HA 3.676 3.676 3.749 -0.073 RESID 69 (I): CA 66.754 66.754 65.358 1.396 RESID 69 (I): CB 37.296 37.296 37.499 -0.203 RESID 69 (I): H 9.775 9.775 9.188 0.587 RESID 70 (R): N 118.764 118.764 119.105 -0.341 RESID 70 (R): HA 3.955 3.955 3.938 0.017 RESID 70 (R): CA 60.533 60.533 59.728 0.805 RESID 70 (R): CB 30.418 30.418 29.291 1.127 RESID 70 (R): H 8.910 8.910 7.912 0.998 RESID 71 (S): N 117.670 117.670 116.146 1.524 RESID 71 (S): HA 4.330 4.330 4.258 0.072 RESID 71 (S): CA 62.287 62.287 61.132 1.155 RESID 71 (S): CB 63.278 63.278 62.638 0.640 RESID 71 (S): H 8.518 8.518 7.521 0.997 RESID 72 (I): N 127.447 127.447 123.686 3.761 RESID 72 (I): HA 3.910 3.910 3.686 0.224 RESID 72 (I): CA 66.811 66.811 65.081 1.730 RESID 72 (I): CB 38.398 38.398 37.492 0.906 RESID 72 (I): H 8.762 8.762 7.302 1.460 RESID 73 (D): N 121.636 121.636 119.995 1.641 RESID 73 (D): HA 4.013 4.013 4.309 -0.296 RESID 73 (D): CA 59.148 59.148 57.204 1.944 RESID 73 (D): CB 43.540 43.540 40.660 2.880 RESID 73 (D): H 8.677 8.677 8.024 0.653 RESID 74 (A): N 118.793 118.793 123.125 -4.332 RESID 74 (A): HA 4.044 4.044 4.044 -0.000 RESID 74 (A): CA 55.321 55.321 55.059 0.263 RESID 74 (A): CB 17.945 17.945 18.649 -0.704 RESID 74 (A): H 8.005 8.005 7.659 0.346 RESID 75 (F): N 121.235 121.235 119.647 1.588 RESID 75 (F): HA 4.038 4.038 4.056 -0.018 RESID 75 (F): CA 61.015 61.015 61.783 -0.768 RESID 75 (F): CB 38.837 38.837 39.388 -0.551 RESID 75 (F): H 8.353 8.353 8.329 0.024 RESID 76 (V): N 120.866 120.866 119.213 1.653 RESID 76 (V): HA 2.943 2.943 3.290 -0.347 RESID 76 (V): CA 66.901 66.901 66.945 -0.044 RESID 76 (V): CB 31.247 31.247 31.483 -0.235 RESID 76 (V): H 8.544 8.544 8.365 0.179 RESID 77 (V): N 121.408 121.408 119.117 2.291 RESID 77 (V): HA 3.495 3.495 3.575 -0.080 RESID 77 (V): CA 66.833 66.833 66.197 0.636 RESID 77 (V): CB 31.930 31.930 31.265 0.665 RESID 77 (V): H 8.708 8.708 8.035 0.673 RESID 78 (G): N 106.402 106.402 107.044 -0.642 RESID 78 (G): CA 46.840 46.840 46.999 -0.159 RESID 78 (G): H 7.945 7.945 8.428 -0.483 RESID 79 (A): N 121.146 121.146 122.475 -1.329 RESID 79 (A): HA 4.207 4.207 3.945 0.262 RESID 79 (A): CA 52.929 52.929 54.105 -1.176 RESID 79 (A): CB 19.261 19.261 18.193 1.068 RESID 79 (A): H 7.639 7.639 7.471 0.168 RESID 80 (T): N 107.668 107.668 109.485 -1.817 RESID 80 (T): HA 4.443 4.443 4.242 0.201 RESID 80 (T): CA 61.406 61.406 63.038 -1.632 RESID 80 (T): CB 70.767 70.767 69.551 1.216 RESID 80 (T): H 7.449 7.449 7.654 -0.205 RESID 81 (T): N 119.953 119.953 116.250 3.703 RESID 81 (T): HA 4.665 4.665 4.807 -0.142 RESID 81 (T): CA 60.412 60.412 59.011 1.401 RESID 81 (T): CB 70.113 70.113 69.627 0.486 RESID 81 (T): H 7.685 7.685 7.761 -0.076 RESID 82 (P): HA 4.689 4.689 4.656 0.033 RESID 82 (P): CA 61.688 61.688 61.956 -0.268 RESID 82 (P): CB 30.969 30.969 30.715 0.254 RESID 83 (P): HA 4.481 4.481 4.522 -0.041 RESID 83 (P): CA 62.931 62.931 62.239 0.692 RESID 83 (P): CB 32.193 32.193 32.656 -0.463 RESID 84 (V): N 120.691 120.691 117.716 2.975 RESID 84 (V): HA 4.093 4.093 4.336 -0.243 RESID 84 (V): CA 62.339 62.339 61.432 0.907 RESID 84 (V): CB 32.851 32.851 32.875 -0.024 RESID 84 (V): H 8.257 8.257 8.033 0.224 RESID 85 (E): N 127.655 127.655 123.169 4.486 RESID 85 (E): HA 4.284 4.284 3.901 0.383 RESID 85 (E): CA 56.754 56.754 56.284 0.470 RESID 85 (E): CB 30.559 30.559 28.039 2.520 RESID 85 (E): H 8.202 8.202 8.747 -0.545 RESID 86 (A): N 126.437 126.437 122.029 4.408 RESID 86 (A): HA 4.051 4.051 4.198 -0.147 RESID 86 (A): CA 52.148 52.148 52.540 -0.392 RESID 86 (A): CB 19.460 19.460 19.555 -0.095 RESID 86 (A): H 8.323 8.323 8.170 0.153 RESID 87 (K): N 121.796 121.796 121.014 0.782 RESID 87 (K): HA 4.347 4.347 4.077 0.270 RESID 87 (K): CA 56.297 56.297 58.173 -1.876 RESID 87 (K): CB 33.276 33.276 32.801 0.475 RESID 87 (K): H 8.333 8.333 8.582 -0.249 RESID 88 (L): N 125.576 125.576 121.027 4.549 RESID 88 (L): HA 3.907 3.907 4.551 -0.644 RESID 88 (L): CA 55.772 55.772 54.145 1.627 RESID 88 (L): CB 42.472 42.472 42.831 -0.359 RESID 88 (L): H 8.444 8.444 7.683 0.761 N HA C CA CB H RESID 2 (Q): 7.686 0.229 ----- 1.555 2.858 1.371 RESID 3 (H): 4.384 0.799 ----- -0.881 3.173 1.442 RESID 4 (A): 0.194 -0.242 ----- 1.240 0.310 -0.897 RESID 5 (S): -1.921 0.085 ----- 0.067 -0.135 0.275 RESID 6 (V): 0.717 0.336 ----- -0.662 1.133 0.328 RESID 7 (I): 1.788 0.055 ----- -0.560 1.154 0.911 RESID 8 (A): 0.024 -0.130 ----- 0.931 0.624 0.977 RESID 9 (Q): -4.026 -0.093 ----- 0.288 -0.497 -0.305 RESID 10 (F): 1.600 0.176 ----- -0.718 0.560 -0.576 RESID 11 (V): 0.048 -0.549 ----- 0.562 -0.041 0.581 RESID 12 (V): 0.896 0.045 ----- -0.688 -0.239 0.558 RESID 13 (E): -1.004 -0.147 ----- 0.559 0.483 -0.360 RESID 14 (E): -3.923 -0.073 ----- -1.804 -0.210 -0.373 RESID 15 (F): 1.147 0.294 ----- -0.416 -0.232 0.514 RESID 16 (L): -0.067 0.071 ----- 0.051 1.055 -0.311 RESID 17 (P): ----- -0.023 ----- 0.899 -0.008 ----- RESID 18 (D): -1.830 -0.182 ----- 0.837 0.242 -0.217 RESID 19 (V): 1.335 0.034 ----- -0.281 -0.427 0.570 RESID 20 (A): -1.455 0.024 ----- 0.245 -0.936 0.243 RESID 21 (P): ----- -0.098 ----- 0.702 -0.419 ----- RESID 22 (A): -2.411 -0.041 ----- -0.088 0.431 0.054 RESID 23 (D): -0.216 0.068 ----- 0.696 0.765 -0.008 RESID 24 (V): 0.259 -0.347 ----- 1.154 -0.723 -0.472 RESID 25 (D): 2.950 -0.160 ----- 1.654 0.059 -0.197 RESID 26 (V): -0.466 -0.003 ----- 1.988 -0.029 -0.124 RESID 27 (D): -2.567 0.413 ----- -0.322 0.976 0.451 RESID 28 (L): 3.157 -0.444 ----- 1.916 -1.131 0.032 RESID 29 (D): 2.120 0.245 ----- -0.911 -0.534 0.109 RESID 30 (L): 1.146 -0.222 ----- -0.911 -0.168 1.472 RESID 31 (V): 2.074 0.621 ----- -2.443 0.501 0.439 RESID 32 (D): 5.138 -0.009 ----- 0.397 0.718 0.493 RESID 33 (N): -4.680 0.162 ----- -0.030 -0.120 -0.101 RESID 34 (G): 0.701 ----- ----- 1.091 ----- -0.238 RESID 35 (V): 1.566 0.148 ----- 0.241 0.114 0.123 RESID 36 (I): -2.428 -0.324 ----- -0.772 0.413 -0.486 RESID 37 (D): 1.117 -0.034 ----- -1.046 -2.540 -0.258 RESID 38 (A): -2.426 -0.132 ----- 0.867 -0.167 -0.110 RESID 39 (L): -1.911 -0.003 ----- -0.210 0.239 -0.682 RESID 40 (G): 4.659 ----- ----- 0.824 ----- 0.405 RESID 41 (L): -0.214 -0.030 ----- 0.892 -0.250 0.085 RESID 42 (L): -3.936 0.178 ----- -0.447 -0.806 -0.491 RESID 43 (K): 0.763 0.241 ----- -0.271 0.209 -0.604 RESID 44 (V): 0.945 0.087 ----- ----- 0.284 0.531 RESID 45 (I): -1.995 -0.582 ----- 2.364 0.923 0.241 RESID 46 (A): -1.186 0.224 ----- -0.143 -0.182 -0.122 RESID 47 (W): 1.489 -0.173 ----- 1.920 -1.020 0.150 RESID 48 (L): -1.118 0.683 ----- 0.997 1.779 1.569 RESID 49 (E): 1.415 0.015 ----- 1.032 0.754 0.140 RESID 50 (D): 0.154 -0.222 ----- 0.788 1.716 0.010 RESID 51 (R): -2.146 -0.310 ----- -1.832 -0.501 0.956 RESID 52 (F): -3.948 0.029 ----- -0.501 1.595 -0.380 RESID 53 (G): 1.042 ----- ----- 1.314 ----- -0.161 RESID 54 (I): 4.550 -0.585 ----- 1.513 -0.495 -0.772 RESID 55 (A): 5.526 -0.213 ----- 1.032 -0.561 0.111 RESID 56 (A): -0.722 0.229 ----- -1.132 0.804 -0.332 RESID 57 (D): -0.443 0.087 ----- -1.076 1.102 -0.294 RESID 58 (D): -0.273 0.207 ----- -0.776 0.189 0.101 RESID 59 (V): 0.854 -0.101 ----- 1.101 -2.119 0.267 RESID 60 (E): -4.105 -0.228 ----- 0.907 -0.894 -0.031 RESID 61 (L): -0.642 -0.125 ----- 0.825 -1.326 -0.292 RESID 62 (S): -0.241 -0.090 ----- -0.257 -0.672 -0.109 RESID 63 (P): ----- -0.054 ----- 0.098 0.330 ----- RESID 64 (E): -2.640 -0.270 ----- -0.169 -0.514 -0.057 RESID 65 (H): -4.804 0.018 ----- -0.721 0.492 -0.906 RESID 66 (F): -0.359 0.268 ----- -2.673 1.209 -0.468 RESID 67 (R): -5.759 0.105 ----- -0.499 1.270 -1.093 RESID 68 (S): -1.567 0.188 ----- -0.742 2.412 0.848 RESID 69 (I): -2.497 -0.073 ----- 1.396 -0.203 0.587 RESID 70 (R): -0.341 0.017 ----- 0.805 1.127 0.998 RESID 71 (S): 1.524 0.072 ----- 1.155 0.640 0.997 RESID 72 (I): 3.761 0.224 ----- 1.730 0.906 1.460 RESID 73 (D): 1.641 -0.296 ----- 1.944 2.880 0.653 RESID 74 (A): -4.332 -0.000 ----- 0.263 -0.704 0.346 RESID 75 (F): 1.588 -0.018 ----- -0.768 -0.551 0.024 RESID 76 (V): 1.653 -0.347 ----- -0.044 -0.235 0.179 RESID 77 (V): 2.291 -0.080 ----- 0.636 0.665 0.673 RESID 78 (G): -0.642 ----- ----- -0.159 ----- -0.483 RESID 79 (A): -1.329 0.262 ----- -1.176 1.068 0.168 RESID 80 (T): -1.817 0.201 ----- -1.632 1.216 -0.205 RESID 81 (T): 3.703 -0.142 ----- 1.401 0.486 -0.076 RESID 82 (P): ----- 0.033 ----- -0.268 0.254 ----- RESID 83 (P): ----- -0.041 ----- 0.692 -0.463 ----- RESID 84 (V): 2.975 -0.243 ----- 0.907 -0.024 0.224 RESID 85 (E): 4.486 0.383 ----- 0.470 2.520 -0.545 RESID 86 (A): 4.408 -0.147 ----- -0.392 -0.095 0.153 RESID 87 (K): 0.782 0.270 ----- -1.876 0.475 -0.249 RESID 88 (L): 4.549 -0.644 ----- 1.627 -0.359 0.761 DATA CS_STAT_INFO N RMS: 2.678 ppm Count: 83 Average Difference: -0.171 +/- 2.689 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 92 Average Difference: 0.030 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.088 ppm Count: 87 Average Difference: -0.167 +/- 1.081 ppm DATA CS_STAT_INFO CB RMS: 1.043 ppm Count: 84 Average Difference: -0.284 +/- 1.010 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 83 Average Difference: -0.117 +/- 0.578 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 1 (M): N 120.668 120.668 121.685 -1.017 RESID 1 (M): HA 4.484 4.484 4.226 0.258 RESID 1 (M): CA 55.257 55.257 57.454 -2.197 RESID 1 (M): CB 34.517 34.517 32.324 2.193 RESID 1 (M): H 8.313 8.313 8.767 -0.454 RESID 2 (Q): N 123.739 123.739 114.900 8.839 RESID 2 (Q): HA 4.030 4.030 4.226 -0.196 RESID 2 (Q): CA 57.874 57.874 56.789 1.085 RESID 2 (Q): CB 29.938 29.938 28.688 1.250 RESID 2 (Q): H 9.455 9.455 8.055 1.400 RESID 3 (H): N 119.115 119.115 119.738 -0.623 RESID 3 (H): HA 5.116 5.116 4.896 0.220 RESID 3 (H): CA 55.494 55.494 55.584 -0.090 RESID 3 (H): CB 31.015 31.015 30.016 0.999 RESID 3 (H): H 9.783 9.783 8.227 1.556 RESID 4 (A): N 122.648 122.648 123.675 -1.027 RESID 4 (A): HA 3.903 3.903 4.061 -0.158 RESID 4 (A): CA 56.479 56.479 55.774 0.705 RESID 4 (A): CB 19.194 19.194 18.261 0.933 RESID 4 (A): H 7.551 7.551 7.994 -0.443 RESID 5 (S): N 112.599 112.599 114.496 -1.897 RESID 5 (S): HA 4.298 4.298 4.163 0.135 RESID 5 (S): CA 62.117 62.117 61.321 0.796 RESID 5 (S): CB 62.334 62.334 62.817 -0.483 RESID 5 (S): H 8.736 8.736 8.335 0.401 RESID 6 (V): N 122.866 122.866 122.330 0.536 RESID 6 (V): HA 4.105 4.105 3.804 0.301 RESID 6 (V): CA 65.732 65.732 66.174 -0.442 RESID 6 (V): CB 32.737 32.737 31.665 1.072 RESID 6 (V): H 7.660 7.660 7.741 -0.081 RESID 7 (I): N 121.715 121.715 120.021 1.694 RESID 7 (I): HA 4.224 4.224 4.145 0.079 RESID 7 (I): CA 65.329 65.329 65.972 -0.643 RESID 7 (I): CB 38.693 38.693 37.496 1.197 RESID 7 (I): H 8.519 8.519 7.621 0.898 RESID 8 (A): N 121.373 121.373 121.801 -0.428 RESID 8 (A): HA 3.895 3.895 4.029 -0.134 RESID 8 (A): CA 56.257 56.257 55.414 0.843 RESID 8 (A): CB 18.640 18.640 18.053 0.587 RESID 8 (A): H 8.940 8.940 7.916 1.024 RESID 9 (Q): N 115.076 115.076 118.726 -3.650 RESID 9 (Q): HA 3.870 3.870 3.893 -0.023 RESID 9 (Q): CA 59.192 59.192 59.012 0.180 RESID 9 (Q): CB 28.138 28.138 28.621 -0.483 RESID 9 (Q): H 7.729 7.729 7.834 -0.105 RESID 10 (F): N 120.207 120.207 119.488 0.719 RESID 10 (F): HA 4.085 4.085 3.877 0.208 RESID 10 (F): CA 60.893 60.893 61.680 -0.787 RESID 10 (F): CB 38.932 38.932 37.852 1.080 RESID 10 (F): H 7.301 7.301 7.929 -0.628 RESID 11 (V): N 117.569 117.569 119.695 -2.126 RESID 11 (V): HA 3.307 3.307 3.941 -0.634 RESID 11 (V): CA 66.508 66.508 66.604 -0.096 RESID 11 (V): CB 31.487 31.487 31.607 -0.120 RESID 11 (V): H 8.370 8.370 7.810 0.560 RESID 12 (V): N 117.909 117.909 119.400 -1.491 RESID 12 (V): HA 3.741 3.741 3.669 0.072 RESID 12 (V): CA 65.876 65.876 66.635 -0.759 RESID 12 (V): CB 31.312 31.312 31.206 0.106 RESID 12 (V): H 8.294 8.294 8.064 0.230 RESID 13 (E): N 117.918 117.918 117.888 0.030 RESID 13 (E): HA 3.742 3.742 4.004 -0.262 RESID 13 (E): CA 59.307 59.307 58.076 1.231 RESID 13 (E): CB 29.489 29.489 29.062 0.427 RESID 13 (E): H 7.750 7.750 8.206 -0.456 RESID 14 (E): N 113.478 113.478 117.932 -4.454 RESID 14 (E): HA 3.778 3.778 4.128 -0.350 RESID 14 (E): CA 56.800 56.800 58.845 -2.045 RESID 14 (E): CB 29.643 29.643 30.125 -0.482 RESID 14 (E): H 7.603 7.603 8.108 -0.505 RESID 15 (F): N 114.193 114.193 114.007 0.186 RESID 15 (F): HA 4.939 4.939 4.631 0.308 RESID 15 (F): CA 58.095 58.095 58.454 -0.359 RESID 15 (F): CB 42.095 42.095 42.231 -0.136 RESID 15 (F): H 7.908 7.908 7.481 0.426 RESID 16 (L): N 121.492 121.492 122.228 -0.736 RESID 16 (L): HA 4.967 4.967 4.833 0.134 RESID 16 (L): CA 52.377 52.377 52.270 0.107 RESID 16 (L): CB 44.733 44.733 43.506 1.227 RESID 16 (L): H 8.015 8.015 7.882 0.133 RESID 17 (P): HA 4.383 4.383 4.404 -0.021 RESID 17 (P): CA 64.858 64.858 63.965 0.893 RESID 17 (P): CB 31.829 31.829 31.843 -0.014 RESID 18 (D): N 116.508 116.508 118.011 -1.503 RESID 18 (D): HA 4.568 4.568 4.736 -0.168 RESID 18 (D): CA 54.688 54.688 53.843 0.845 RESID 18 (D): CB 40.626 40.626 40.441 0.186 RESID 18 (D): H 8.399 8.399 8.491 -0.092 RESID 19 (V): N 122.135 122.135 120.636 1.499 RESID 19 (V): HA 4.118 4.118 4.133 -0.015 RESID 19 (V): CA 61.293 61.293 61.193 0.100 RESID 19 (V): CB 33.582 33.582 33.552 0.030 RESID 19 (V): H 7.760 7.760 7.267 0.493 RESID 20 (A): N 129.301 129.301 130.331 -1.030 RESID 20 (A): HA 4.599 4.599 4.591 0.008 RESID 20 (A): CA 50.270 50.270 50.067 0.203 RESID 20 (A): CB 17.428 17.428 18.362 -0.934 RESID 20 (A): H 8.761 8.761 8.396 0.365 RESID 21 (P): HA 4.077 4.077 4.171 -0.094 RESID 21 (P): CA 66.203 66.203 65.201 1.002 RESID 21 (P): CB 31.408 31.408 31.796 -0.388 RESID 22 (A): N 116.106 116.106 118.349 -2.243 RESID 22 (A): HA 4.117 4.117 4.126 -0.009 RESID 22 (A): CA 53.996 53.996 54.157 -0.161 RESID 22 (A): CB 18.844 18.844 18.218 0.626 RESID 22 (A): H 8.064 8.064 7.911 0.153 RESID 23 (D): N 115.541 115.541 117.541 -2.000 RESID 23 (D): HA 4.677 4.677 4.630 0.047 RESID 23 (D): CA 54.336 54.336 54.314 0.022 RESID 23 (D): CB 41.353 41.353 41.402 -0.049 RESID 23 (D): H 8.003 8.003 8.057 -0.054 RESID 24 (V): N 121.517 121.517 120.108 1.409 RESID 24 (V): HA 3.821 3.821 4.182 -0.361 RESID 24 (V): CA 62.345 62.345 61.615 0.730 RESID 24 (V): CB 31.733 31.733 33.434 -1.701 RESID 24 (V): H 7.069 7.069 7.525 -0.456 RESID 25 (D): N 129.329 129.329 126.305 3.024 RESID 25 (D): HA 4.574 4.574 4.738 -0.164 RESID 25 (D): CA 54.566 54.566 52.837 1.728 RESID 25 (D): CB 42.333 42.333 42.051 0.282 RESID 25 (D): H 8.474 8.474 8.669 -0.195 RESID 26 (V): N 121.920 121.920 122.443 -0.523 RESID 26 (V): HA 4.108 4.108 4.093 0.015 RESID 26 (V): CA 64.518 64.518 62.553 1.965 RESID 26 (V): CB 31.198 31.198 30.984 0.214 RESID 26 (V): H 8.591 8.591 8.722 -0.131 RESID 27 (D): N 116.286 116.286 119.075 -2.789 RESID 27 (D): HA 5.145 5.145 4.700 0.445 RESID 27 (D): CA 54.181 54.181 54.919 -0.738 RESID 27 (D): CB 42.575 42.575 41.499 1.076 RESID 27 (D): H 8.609 8.609 8.168 0.441 RESID 28 (L): N 125.116 125.116 121.977 3.139 RESID 28 (L): HA 4.011 4.011 4.496 -0.485 RESID 28 (L): CA 56.087 56.087 54.195 1.892 RESID 28 (L): CB 43.321 43.321 44.126 -0.805 RESID 28 (L): H 7.374 7.374 7.410 -0.036 RESID 29 (D): N 125.924 125.924 124.941 0.983 RESID 29 (D): HA 4.834 4.834 4.689 0.145 RESID 29 (D): CA 53.920 53.920 55.021 -1.101 RESID 29 (D): CB 41.379 41.379 41.269 0.111 RESID 29 (D): H 8.699 8.699 8.615 0.084 RESID 30 (L): N 129.975 129.975 124.562 5.413 RESID 30 (L): HA 3.917 3.917 4.130 -0.213 RESID 30 (L): CA 56.388 56.388 57.354 -0.966 RESID 30 (L): CB 42.239 42.239 42.445 -0.206 RESID 30 (L): H 9.718 9.718 8.075 1.643 RESID 31 (V): N 121.212 121.212 117.316 3.896 RESID 31 (V): HA 4.193 4.193 3.646 0.547 RESID 31 (V): CA 64.433 64.433 66.475 -2.042 RESID 31 (V): CB 32.175 32.175 31.291 0.883 RESID 31 (V): H 8.163 8.163 7.736 0.427 RESID 32 (D): N 124.893 124.893 118.837 6.056 RESID 32 (D): HA 4.358 4.358 4.343 0.015 RESID 32 (D): CA 57.225 57.225 56.763 0.462 RESID 32 (D): CB 40.735 40.735 40.092 0.643 RESID 32 (D): H 9.385 9.385 8.725 0.660 RESID 33 (N): N 111.484 111.484 116.355 -4.871 RESID 33 (N): HA 4.720 4.720 4.603 0.117 RESID 33 (N): CA 53.886 53.886 53.693 0.194 RESID 33 (N): CB 39.006 39.006 39.048 -0.042 RESID 33 (N): H 7.396 7.396 7.690 -0.294 RESID 34 (G): N 106.957 106.957 106.310 0.647 RESID 34 (G): CA 46.607 46.607 45.814 0.793 RESID 34 (G): H 7.618 7.618 7.995 -0.377 RESID 35 (V): N 120.424 120.424 119.123 1.301 RESID 35 (V): HA 3.766 3.766 3.746 0.020 RESID 35 (V): CA 65.125 65.125 64.412 0.713 RESID 35 (V): CB 31.879 31.879 31.968 -0.089 RESID 35 (V): H 7.792 7.792 7.903 -0.111 RESID 36 (I): N 116.364 116.364 119.527 -3.163 RESID 36 (I): HA 3.737 3.737 3.922 -0.185 RESID 36 (I): CA 60.685 60.685 61.773 -1.088 RESID 36 (I): CB 38.807 38.807 37.742 1.065 RESID 36 (I): H 7.331 7.331 7.874 -0.543 RESID 37 (D): N 127.306 127.306 126.881 0.425 RESID 37 (D): HA 4.664 4.664 4.663 0.001 RESID 37 (D): CA 51.616 51.616 52.654 -1.038 RESID 37 (D): CB 41.209 41.209 43.653 -2.443 RESID 37 (D): H 7.874 7.874 8.007 -0.133 RESID 38 (A): N 120.352 120.352 122.759 -2.407 RESID 38 (A): HA 3.995 3.995 4.157 -0.162 RESID 38 (A): CA 56.292 56.292 55.156 1.136 RESID 38 (A): CB 18.312 18.312 18.519 -0.207 RESID 38 (A): H 8.244 8.244 8.289 -0.045 RESID 39 (L): N 117.438 117.438 118.402 -0.964 RESID 39 (L): HA 4.250 4.250 4.185 0.065 RESID 39 (L): CA 57.355 57.355 57.048 0.307 RESID 39 (L): CB 41.236 41.236 41.171 0.065 RESID 39 (L): H 7.688 7.688 8.404 -0.716 RESID 40 (G): N 112.015 112.015 107.669 4.346 RESID 40 (G): CA 48.099 48.099 47.145 0.954 RESID 40 (G): H 8.732 8.732 8.327 0.405 RESID 41 (L): N 122.983 122.983 122.924 0.059 RESID 41 (L): HA 3.851 3.851 3.992 -0.141 RESID 41 (L): CA 58.332 58.332 57.537 0.795 RESID 41 (L): CB 41.639 41.639 41.957 -0.318 RESID 41 (L): H 8.548 8.548 7.992 0.556 RESID 42 (L): N 116.076 116.076 119.858 -3.782 RESID 42 (L): HA 4.028 4.028 3.931 0.097 RESID 42 (L): CA 58.064 58.064 57.992 0.072 RESID 42 (L): CB 40.940 40.940 41.493 -0.553 RESID 42 (L): H 7.168 7.168 7.628 -0.460 RESID 43 (K): N 119.831 119.831 118.988 0.843 RESID 43 (K): HA 4.284 4.284 4.037 0.247 RESID 43 (K): CA 59.644 59.644 59.956 -0.312 RESID 43 (K): CB 32.527 32.527 32.271 0.256 RESID 43 (K): H 7.640 7.640 8.277 -0.637 RESID 44 (V): N 121.046 121.046 120.593 0.453 RESID 44 (V): HA 3.949 3.949 4.029 -0.080 RESID 44 (V): CB 31.643 31.643 31.691 -0.048 RESID 44 (V): H 8.269 8.269 7.777 0.492 RESID 45 (I): N 119.333 119.333 119.675 -0.342 RESID 45 (I): HA 3.404 3.404 3.582 -0.178 RESID 45 (I): CA 66.148 66.148 64.730 1.418 RESID 45 (I): CB 38.277 38.277 37.267 1.010 RESID 45 (I): H 8.145 8.145 7.750 0.395 RESID 46 (A): N 121.213 121.213 123.584 -2.371 RESID 46 (A): HA 4.257 4.257 4.441 -0.184 RESID 46 (A): CA 55.164 55.164 54.804 0.360 RESID 46 (A): CB 18.368 18.368 18.593 -0.225 RESID 46 (A): H 7.792 7.792 8.075 -0.283 RESID 47 (W): N 121.416 121.416 120.079 1.337 RESID 47 (W): HA 4.234 4.234 4.444 -0.210 RESID 47 (W): CA 61.670 61.670 59.514 2.156 RESID 47 (W): CB 28.239 28.239 29.363 -1.124 RESID 47 (W): H 8.093 8.093 7.973 0.120 RESID 48 (L): N 118.963 118.963 121.189 -2.226 RESID 48 (L): HA 3.586 3.586 2.800 0.786 RESID 48 (L): CA 58.195 58.195 57.656 0.539 RESID 48 (L): CB 42.251 42.251 41.194 1.057 RESID 48 (L): H 8.693 8.693 7.300 1.393 RESID 49 (E): N 119.131 119.131 117.008 2.123 RESID 49 (E): HA 4.050 4.050 3.944 0.106 RESID 49 (E): CA 59.862 59.862 59.002 0.860 RESID 49 (E): CB 29.586 29.586 28.950 0.636 RESID 49 (E): H 7.771 7.771 7.632 0.139 RESID 50 (D): N 119.941 119.941 120.398 -0.457 RESID 50 (D): HA 4.237 4.237 4.397 -0.160 RESID 50 (D): CA 57.355 57.355 56.925 0.430 RESID 50 (D): CB 42.383 42.383 40.903 1.480 RESID 50 (D): H 7.697 7.697 7.598 0.099 RESID 51 (R): N 116.911 116.911 117.710 -0.799 RESID 51 (R): HA 3.736 3.736 4.029 -0.293 RESID 51 (R): CA 56.364 56.364 58.408 -2.044 RESID 51 (R): CB 29.315 29.315 30.305 -0.990 RESID 51 (R): H 8.881 8.881 7.788 1.093 RESID 52 (F): N 112.328 112.328 116.588 -4.260 RESID 52 (F): HA 4.675 4.675 4.602 0.073 RESID 52 (F): CA 57.413 57.413 58.023 -0.610 RESID 52 (F): CB 40.892 40.892 39.477 1.415 RESID 52 (F): H 7.284 7.284 7.553 -0.269 RESID 53 (G): N 109.826 109.826 108.837 0.989 RESID 53 (G): CA 46.801 46.801 45.565 1.236 RESID 53 (G): H 7.427 7.427 7.923 -0.496 RESID 54 (I): N 119.127 119.127 115.352 3.775 RESID 54 (I): HA 3.951 3.951 4.504 -0.553 RESID 54 (I): CA 60.685 60.685 59.612 1.073 RESID 54 (I): CB 39.490 39.490 39.672 -0.182 RESID 54 (I): H 6.876 6.876 7.595 -0.719 RESID 55 (A): N 129.823 129.823 123.619 6.204 RESID 55 (A): HA 4.414 4.414 4.524 -0.110 RESID 55 (A): CA 51.610 51.610 50.565 1.045 RESID 55 (A): CB 19.262 19.262 20.247 -0.985 RESID 55 (A): H 8.499 8.499 8.096 0.403 RESID 56 (A): N 126.300 126.300 126.122 0.178 RESID 56 (A): HA 4.269 4.269 4.028 0.241 RESID 56 (A): CA 53.474 53.474 54.556 -1.082 RESID 56 (A): CB 19.244 19.244 18.672 0.572 RESID 56 (A): H 8.641 8.641 8.788 -0.147 RESID 57 (D): N 116.395 116.395 116.720 -0.325 RESID 57 (D): HA 4.479 4.479 4.348 0.131 RESID 57 (D): CA 55.226 55.226 56.064 -0.838 RESID 57 (D): CB 40.922 40.922 39.531 1.391 RESID 57 (D): H 8.337 8.337 8.439 -0.102 RESID 58 (D): N 118.557 118.557 119.995 -1.438 RESID 58 (D): HA 4.636 4.636 4.441 0.195 RESID 58 (D): CA 55.144 55.144 55.833 -0.689 RESID 58 (D): CB 41.504 41.504 41.498 0.006 RESID 58 (D): H 8.027 8.027 7.822 0.205 RESID 59 (V): N 118.898 118.898 118.779 0.119 RESID 59 (V): HA 4.176 4.176 4.280 -0.104 RESID 59 (V): CA 62.300 62.300 60.511 1.789 RESID 59 (V): CB 33.078 33.078 34.519 -1.440 RESID 59 (V): H 7.716 7.716 7.442 0.274 RESID 60 (E): N 122.888 122.888 126.596 -3.708 RESID 60 (E): HA 4.284 4.284 4.416 -0.132 RESID 60 (E): CA 56.546 56.546 55.812 0.734 RESID 60 (E): CB 29.782 29.782 30.609 -0.827 RESID 60 (E): H 8.367 8.367 8.355 0.012 RESID 61 (L): N 124.827 124.827 125.122 -0.295 RESID 61 (L): HA 4.358 4.358 4.412 -0.054 RESID 61 (L): CA 54.816 54.816 54.243 0.573 RESID 61 (L): CB 41.937 41.937 42.586 -0.648 RESID 61 (L): H 8.198 8.198 8.414 -0.216 RESID 62 (S): N 118.715 118.715 119.386 -0.671 RESID 62 (S): HA 4.809 4.809 4.940 -0.131 RESID 62 (S): CA 55.732 55.732 55.506 0.226 RESID 62 (S): CB 64.017 64.017 64.993 -0.977 RESID 62 (S): H 8.137 8.137 8.246 -0.109 RESID 63 (P): HA 4.253 4.253 4.283 -0.030 RESID 63 (P): CA 64.896 64.896 65.189 -0.293 RESID 63 (P): CB 32.052 32.052 31.806 0.246 RESID 64 (E): N 116.554 116.554 119.067 -2.513 RESID 64 (E): HA 3.873 3.873 4.145 -0.272 RESID 64 (E): CA 58.719 58.719 58.849 -0.130 RESID 64 (E): CB 28.681 28.681 29.250 -0.569 RESID 64 (E): H 8.316 8.316 8.492 -0.176 RESID 65 (H): N 115.487 115.487 119.245 -3.758 RESID 65 (H): HA 4.280 4.280 4.158 0.122 RESID 65 (H): CA 57.652 57.652 57.877 -0.225 RESID 65 (H): CB 29.882 29.882 29.394 0.488 RESID 65 (H): H 7.274 7.274 8.289 -1.015 RESID 66 (F): N 116.127 116.127 115.131 0.996 RESID 66 (F): HA 4.766 4.766 4.681 0.085 RESID 66 (F): CA 55.782 55.782 57.415 -1.633 RESID 66 (F): CB 38.908 38.908 38.086 0.822 RESID 66 (F): H 7.239 7.239 7.734 -0.495 RESID 67 (R): N 112.468 112.468 119.674 -7.206 RESID 67 (R): HA 4.085 4.085 3.981 0.104 RESID 67 (R): CA 58.287 58.287 59.365 -1.079 RESID 67 (R): CB 31.760 31.760 30.445 1.315 RESID 67 (R): H 6.628 6.628 7.864 -1.236 RESID 68 (S): N 109.305 109.305 110.172 -0.867 RESID 68 (S): HA 4.980 4.980 4.676 0.304 RESID 68 (S): CA 55.785 55.785 56.518 -0.733 RESID 68 (S): CB 67.691 67.691 65.438 2.253 RESID 68 (S): H 8.145 8.145 7.446 0.699 RESID 69 (I): N 122.602 122.602 124.416 -1.814 RESID 69 (I): HA 3.676 3.676 3.825 -0.149 RESID 69 (I): CA 66.754 66.754 64.124 2.630 RESID 69 (I): CB 37.296 37.296 36.948 0.348 RESID 69 (I): H 9.775 9.775 9.204 0.571 RESID 70 (R): N 118.764 118.764 119.953 -1.189 RESID 70 (R): HA 3.955 3.955 3.965 -0.010 RESID 70 (R): CA 60.533 60.533 59.583 0.950 RESID 70 (R): CB 30.418 30.418 28.873 1.545 RESID 70 (R): H 8.910 8.910 7.620 1.290 RESID 71 (S): N 117.670 117.670 115.495 2.175 RESID 71 (S): HA 4.330 4.330 4.252 0.078 RESID 71 (S): CA 62.287 62.287 61.076 1.211 RESID 71 (S): CB 63.278 63.278 62.168 1.110 RESID 71 (S): H 8.518 8.518 7.981 0.537 RESID 72 (I): N 127.447 127.447 122.743 4.704 RESID 72 (I): HA 3.910 3.910 3.235 0.675 RESID 72 (I): CA 66.811 66.811 65.677 1.134 RESID 72 (I): CB 38.398 38.398 37.546 0.852 RESID 72 (I): H 8.762 8.762 7.602 1.160 RESID 73 (D): N 121.636 121.636 120.060 1.576 RESID 73 (D): HA 4.013 4.013 4.367 -0.354 RESID 73 (D): CA 59.148 59.148 57.366 1.782 RESID 73 (D): CB 43.540 43.540 40.670 2.870 RESID 73 (D): H 8.677 8.677 7.949 0.728 RESID 74 (A): N 118.793 118.793 121.994 -3.201 RESID 74 (A): HA 4.044 4.044 4.087 -0.043 RESID 74 (A): CA 55.321 55.321 54.945 0.376 RESID 74 (A): CB 17.945 17.945 18.341 -0.396 RESID 74 (A): H 8.005 8.005 7.924 0.081 RESID 75 (F): N 121.235 121.235 120.142 1.093 RESID 75 (F): HA 4.038 4.038 4.056 -0.018 RESID 75 (F): CA 61.015 61.015 61.931 -0.916 RESID 75 (F): CB 38.837 38.837 39.394 -0.557 RESID 75 (F): H 8.353 8.353 8.369 -0.016 RESID 76 (V): N 120.866 120.866 119.105 1.761 RESID 76 (V): HA 2.943 2.943 3.468 -0.525 RESID 76 (V): CA 66.901 66.901 65.968 0.933 RESID 76 (V): CB 31.247 31.247 30.982 0.265 RESID 76 (V): H 8.544 8.544 8.208 0.336 RESID 77 (V): N 121.408 121.408 119.871 1.537 RESID 77 (V): HA 3.495 3.495 3.729 -0.234 RESID 77 (V): CA 66.833 66.833 66.992 -0.159 RESID 77 (V): CB 31.930 31.930 31.195 0.735 RESID 77 (V): H 8.708 8.708 8.612 0.096 RESID 78 (G): N 106.402 106.402 107.246 -0.844 RESID 78 (G): CA 46.840 46.840 46.995 -0.155 RESID 78 (G): H 7.945 7.945 8.537 -0.592 RESID 79 (A): N 121.146 121.146 122.500 -1.354 RESID 79 (A): HA 4.207 4.207 4.008 0.199 RESID 79 (A): CA 52.929 52.929 54.297 -1.367 RESID 79 (A): CB 19.261 19.261 18.416 0.845 RESID 79 (A): H 7.639 7.639 7.577 0.062 RESID 80 (T): N 107.668 107.668 110.396 -2.728 RESID 80 (T): HA 4.443 4.443 4.244 0.199 RESID 80 (T): CA 61.406 61.406 63.383 -1.976 RESID 80 (T): CB 70.767 70.767 69.555 1.212 RESID 80 (T): H 7.449 7.449 7.747 -0.298 RESID 81 (T): N 119.953 119.953 116.132 3.821 RESID 81 (T): HA 4.665 4.665 4.797 -0.132 RESID 81 (T): CA 60.412 60.412 59.171 1.241 RESID 81 (T): CB 70.113 70.113 69.370 0.743 RESID 81 (T): H 7.685 7.685 7.995 -0.310 RESID 82 (P): HA 4.689 4.689 4.499 0.190 RESID 82 (P): CA 61.688 61.688 62.608 -0.920 RESID 82 (P): CB 30.969 30.969 30.738 0.231 RESID 83 (P): HA 4.481 4.481 4.343 0.138 RESID 83 (P): CA 62.931 62.931 62.921 0.010 RESID 83 (P): CB 32.193 32.193 32.439 -0.246 RESID 84 (V): N 120.691 120.691 122.334 -1.643 RESID 84 (V): HA 4.093 4.093 4.156 -0.063 RESID 84 (V): CA 62.339 62.339 61.941 0.398 RESID 84 (V): CB 32.851 32.851 32.901 -0.050 RESID 84 (V): H 8.257 8.257 8.099 0.158 RESID 85 (E): N 127.655 127.655 121.871 5.784 RESID 85 (E): HA 4.284 4.284 3.927 0.357 RESID 85 (E): CA 56.754 56.754 56.839 -0.085 RESID 85 (E): CB 30.559 30.559 28.290 2.269 RESID 85 (E): H 8.202 8.202 8.742 -0.540 RESID 86 (A): N 126.437 126.437 120.918 5.519 RESID 86 (A): HA 4.051 4.051 4.004 0.047 RESID 86 (A): CA 52.148 52.148 52.881 -0.733 RESID 86 (A): CB 19.460 19.460 18.881 0.579 RESID 86 (A): H 8.323 8.323 7.666 0.657 RESID 87 (K): N 121.796 121.796 120.322 1.474 RESID 87 (K): HA 4.347 4.347 4.222 0.125 RESID 87 (K): CA 56.297 56.297 55.972 0.325 RESID 87 (K): CB 33.276 33.276 32.769 0.507 RESID 87 (K): H 8.333 8.333 8.109 0.224 RESID 88 (L): N 125.576 125.576 125.241 0.335 RESID 88 (L): HA 3.907 3.907 4.067 -0.160 RESID 88 (L): CA 55.772 55.772 57.557 -1.785 RESID 88 (L): CB 42.472 42.472 42.178 0.294 RESID 88 (L): H 8.444 8.444 8.638 -0.194 N HA C CA CB H RESID 2 (Q): 8.839 -0.196 ----- 1.085 1.250 1.400 RESID 3 (H): -0.623 0.220 ----- -0.090 0.999 1.556 RESID 4 (A): -1.027 -0.158 ----- 0.705 0.933 -0.443 RESID 5 (S): -1.897 0.135 ----- 0.796 -0.483 0.401 RESID 6 (V): 0.536 0.301 ----- -0.442 1.072 -0.081 RESID 7 (I): 1.694 0.079 ----- -0.643 1.197 0.898 RESID 8 (A): -0.428 -0.134 ----- 0.843 0.587 1.024 RESID 9 (Q): -3.650 -0.023 ----- 0.180 -0.483 -0.105 RESID 10 (F): 0.719 0.208 ----- -0.787 1.080 -0.628 RESID 11 (V): -2.126 -0.634 ----- -0.096 -0.120 0.560 RESID 12 (V): -1.491 0.072 ----- -0.759 0.106 0.230 RESID 13 (E): 0.030 -0.262 ----- 1.231 0.427 -0.456 RESID 14 (E): -4.454 -0.350 ----- -2.045 -0.482 -0.505 RESID 15 (F): 0.186 0.308 ----- -0.359 -0.136 0.426 RESID 16 (L): -0.736 0.134 ----- 0.107 1.227 0.133 RESID 17 (P): ----- -0.021 ----- 0.893 -0.014 ----- RESID 18 (D): -1.503 -0.168 ----- 0.845 0.186 -0.092 RESID 19 (V): 1.499 -0.015 ----- 0.100 0.030 0.493 RESID 20 (A): -1.030 0.008 ----- 0.203 -0.934 0.365 RESID 21 (P): ----- -0.094 ----- 1.002 -0.388 ----- RESID 22 (A): -2.243 -0.009 ----- -0.161 0.626 0.153 RESID 23 (D): -2.000 0.047 ----- 0.022 -0.049 -0.054 RESID 24 (V): 1.409 -0.361 ----- 0.730 -1.701 -0.456 RESID 25 (D): 3.024 -0.164 ----- 1.728 0.282 -0.195 RESID 26 (V): -0.523 0.015 ----- 1.965 0.214 -0.131 RESID 27 (D): -2.789 0.445 ----- -0.738 1.076 0.441 RESID 28 (L): 3.139 -0.485 ----- 1.892 -0.805 -0.036 RESID 29 (D): 0.983 0.145 ----- -1.101 0.111 0.084 RESID 30 (L): 5.413 -0.213 ----- -0.966 -0.206 1.643 RESID 31 (V): 3.896 0.547 ----- -2.042 0.883 0.427 RESID 32 (D): 6.056 0.015 ----- 0.462 0.643 0.660 RESID 33 (N): -4.871 0.117 ----- 0.194 -0.042 -0.294 RESID 34 (G): 0.647 ----- ----- 0.793 ----- -0.377 RESID 35 (V): 1.301 0.020 ----- 0.713 -0.089 -0.111 RESID 36 (I): -3.163 -0.185 ----- -1.088 1.065 -0.543 RESID 37 (D): 0.425 0.001 ----- -1.038 -2.443 -0.133 RESID 38 (A): -2.407 -0.162 ----- 1.136 -0.207 -0.045 RESID 39 (L): -0.964 0.065 ----- 0.307 0.065 -0.716 RESID 40 (G): 4.346 ----- ----- 0.954 ----- 0.405 RESID 41 (L): 0.059 -0.141 ----- 0.795 -0.318 0.556 RESID 42 (L): -3.782 0.097 ----- 0.072 -0.553 -0.460 RESID 43 (K): 0.843 0.247 ----- -0.312 0.256 -0.637 RESID 44 (V): 0.453 -0.080 ----- ----- -0.048 0.492 RESID 45 (I): -0.342 -0.178 ----- 1.418 1.010 0.395 RESID 46 (A): -2.371 -0.184 ----- 0.360 -0.225 -0.283 RESID 47 (W): 1.337 -0.210 ----- 2.156 -1.124 0.120 RESID 48 (L): -2.226 0.786 ----- 0.539 1.057 1.393 RESID 49 (E): 2.123 0.106 ----- 0.860 0.636 0.139 RESID 50 (D): -0.457 -0.160 ----- 0.430 1.480 0.099 RESID 51 (R): -0.799 -0.293 ----- -2.044 -0.990 1.093 RESID 52 (F): -4.260 0.073 ----- -0.610 1.415 -0.269 RESID 53 (G): 0.989 ----- ----- 1.236 ----- -0.496 RESID 54 (I): 3.775 -0.553 ----- 1.073 -0.182 -0.719 RESID 55 (A): 6.204 -0.110 ----- 1.045 -0.985 0.403 RESID 56 (A): 0.178 0.241 ----- -1.082 0.572 -0.147 RESID 57 (D): -0.325 0.131 ----- -0.838 1.391 -0.102 RESID 58 (D): -1.438 0.195 ----- -0.689 0.006 0.205 RESID 59 (V): 0.119 -0.104 ----- 1.789 -1.440 0.274 RESID 60 (E): -3.708 -0.132 ----- 0.734 -0.827 0.012 RESID 61 (L): -0.295 -0.054 ----- 0.573 -0.648 -0.216 RESID 62 (S): -0.671 -0.131 ----- 0.226 -0.977 -0.109 RESID 63 (P): ----- -0.030 ----- -0.293 0.246 ----- RESID 64 (E): -2.513 -0.272 ----- -0.130 -0.569 -0.176 RESID 65 (H): -3.758 0.122 ----- -0.225 0.488 -1.015 RESID 66 (F): 0.996 0.085 ----- -1.633 0.822 -0.495 RESID 67 (R): -7.206 0.104 ----- -1.079 1.315 -1.236 RESID 68 (S): -0.867 0.304 ----- -0.733 2.253 0.699 RESID 69 (I): -1.814 -0.149 ----- 2.630 0.348 0.571 RESID 70 (R): -1.189 -0.010 ----- 0.950 1.545 1.290 RESID 71 (S): 2.175 0.078 ----- 1.211 1.110 0.537 RESID 72 (I): 4.704 0.675 ----- 1.134 0.852 1.160 RESID 73 (D): 1.576 -0.354 ----- 1.782 2.870 0.728 RESID 74 (A): -3.201 -0.043 ----- 0.376 -0.396 0.081 RESID 75 (F): 1.093 -0.018 ----- -0.916 -0.557 -0.016 RESID 76 (V): 1.761 -0.525 ----- 0.933 0.265 0.336 RESID 77 (V): 1.537 -0.234 ----- -0.159 0.735 0.096 RESID 78 (G): -0.844 ----- ----- -0.155 ----- -0.592 RESID 79 (A): -1.354 0.199 ----- -1.367 0.845 0.062 RESID 80 (T): -2.728 0.199 ----- -1.976 1.212 -0.298 RESID 81 (T): 3.821 -0.132 ----- 1.241 0.743 -0.310 RESID 82 (P): ----- 0.190 ----- -0.920 0.231 ----- RESID 83 (P): ----- 0.138 ----- 0.010 -0.246 ----- RESID 84 (V): -1.643 -0.063 ----- 0.398 -0.050 0.158 RESID 85 (E): 5.784 0.357 ----- -0.085 2.269 -0.540 RESID 86 (A): 5.519 0.047 ----- -0.733 0.579 0.657 RESID 87 (K): 1.474 0.125 ----- 0.325 0.507 0.224 RESID 88 (L): 0.335 -0.160 ----- -1.785 0.294 -0.194 DATA CS_STAT_INFO N RMS: 2.811 ppm Count: 83 Average Difference: -0.051 +/- 2.828 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 92 Average Difference: -0.010 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.060 ppm Count: 87 Average Difference: -0.125 +/- 1.059 ppm DATA CS_STAT_INFO CB RMS: 0.957 ppm Count: 84 Average Difference: -0.296 +/- 0.915 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 83 Average Difference: -0.107 +/- 0.579 ppm