For BMRB entry 18190: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (M): N 121.418 121.418 121.880 -0.462 RESID 2 (M): HA 4.407 4.407 4.729 -0.322 RESID 2 (M): CA 53.075 53.075 55.107 -2.032 RESID 2 (M): CB 30.729 30.729 34.574 -3.845 RESID 2 (M): H 8.153 8.153 7.967 0.186 RESID 3 (V): N 121.368 121.368 122.694 -1.326 RESID 3 (V): HA 4.084 4.084 4.112 -0.028 RESID 3 (V): CA 59.255 59.255 62.736 -3.481 RESID 3 (V): CB 30.362 30.362 31.597 -1.235 RESID 3 (V): H 8.154 8.154 8.131 0.023 RESID 4 (K): N 126.046 126.046 124.509 1.537 RESID 4 (K): HA 4.166 4.166 4.467 -0.301 RESID 4 (K): CA 53.906 53.906 55.866 -1.960 RESID 4 (K): CB 30.454 30.454 33.478 -3.024 RESID 4 (K): H 8.350 8.350 8.398 -0.048 RESID 5 (E): N 122.437 122.437 121.077 1.360 RESID 5 (E): HA 4.327 4.327 4.627 -0.300 RESID 5 (E): CA 53.477 53.477 55.918 -2.441 RESID 5 (E): CB 28.171 28.171 28.032 0.139 RESID 5 (E): H 8.515 8.515 8.264 0.251 RESID 6 (T): N 114.535 114.535 116.096 -1.561 RESID 6 (T): HA 4.543 4.543 4.598 -0.055 RESID 6 (T): CA 59.305 59.305 60.422 -1.117 RESID 6 (T): CB 67.029 67.029 70.707 -3.678 RESID 6 (T): H 8.374 8.374 7.862 0.512 RESID 7 (T): N 117.101 117.101 115.544 1.557 RESID 7 (T): HA 4.544 4.544 4.097 0.447 RESID 7 (T): CA 59.246 59.246 61.178 -1.932 RESID 7 (T): CB 60.148 60.148 70.226 -10.078 RESID 7 (T): H 8.600 8.600 8.428 0.172 RESID 8 (Y): N 117.507 117.507 121.211 -3.704 RESID 8 (Y): HA 4.291 4.291 4.321 -0.030 RESID 8 (Y): CA 54.876 54.876 60.944 -6.068 RESID 8 (Y): CB 34.404 34.404 37.731 -3.327 RESID 8 (Y): H 8.270 8.270 8.302 -0.032 RESID 9 (Y): N 115.054 115.054 117.780 -2.726 RESID 9 (Y): HA 3.760 3.760 4.196 -0.436 RESID 9 (Y): CA 58.792 58.792 62.641 -3.849 RESID 9 (Y): CB 33.994 33.994 37.769 -3.775 RESID 9 (Y): H 7.026 7.026 8.050 -1.024 RESID 10 (D): N 119.619 119.619 117.725 1.894 RESID 10 (D): HA 4.387 4.387 4.594 -0.207 RESID 10 (D): CA 54.822 54.822 56.709 -1.887 RESID 10 (D): CB 38.028 38.028 40.615 -2.587 RESID 10 (D): H 7.803 7.803 7.981 -0.178 RESID 11 (V): N 119.730 119.730 119.488 0.242 RESID 11 (V): HA 3.617 3.617 3.805 -0.188 RESID 11 (V): CA 63.106 63.106 65.153 -2.046 RESID 11 (V): CB 29.054 29.054 31.792 -2.738 RESID 11 (V): H 8.068 8.068 7.597 0.471 RESID 12 (L): N 115.420 115.420 117.285 -1.865 RESID 12 (L): HA 4.265 4.265 4.390 -0.125 RESID 12 (L): CA 51.804 51.804 54.713 -2.909 RESID 12 (L): CB 40.361 40.361 41.806 -1.445 RESID 12 (L): H 6.822 6.822 7.519 -0.697 RESID 13 (G): N 108.195 108.195 107.048 1.147 RESID 13 (G): CA 43.828 43.828 45.521 -1.693 RESID 13 (G): H 7.877 7.877 7.728 0.149 RESID 14 (V): N 110.659 110.659 114.317 -3.658 RESID 14 (V): HA 4.761 4.761 4.641 0.120 RESID 14 (V): CA 55.615 55.615 58.973 -3.358 RESID 14 (V): CB 32.437 32.437 34.367 -1.930 RESID 14 (V): H 7.802 7.802 7.523 0.279 RESID 15 (K): N 119.857 119.857 120.604 -0.747 RESID 15 (K): HA 4.484 4.484 4.400 0.084 RESID 15 (K): CA 51.224 51.224 54.176 -2.953 RESID 15 (K): CB 32.423 32.423 31.207 1.216 RESID 15 (K): H 8.325 8.325 8.426 -0.101 RESID 16 (P): HA 2.404 2.404 3.894 -1.490 RESID 16 (P): CA 60.642 60.642 63.883 -3.241 RESID 16 (P): CB 29.307 29.307 31.573 -2.266 RESID 17 (N): N 111.653 111.653 111.857 -0.204 RESID 17 (N): HA 4.514 4.514 4.572 -0.058 RESID 17 (N): CA 48.781 48.781 51.704 -2.923 RESID 17 (N): CB 34.279 34.279 38.325 -4.046 RESID 17 (N): H 7.124 7.124 7.656 -0.532 RESID 18 (A): N 122.824 122.824 124.244 -1.420 RESID 18 (A): HA 4.317 4.317 4.973 -0.656 RESID 18 (A): CA 50.252 50.252 51.246 -0.994 RESID 18 (A): CB 16.680 16.680 20.336 -3.656 RESID 18 (A): H 7.639 7.639 7.142 0.497 RESID 19 (T): N 113.477 113.477 114.236 -0.759 RESID 19 (T): HA 4.481 4.481 4.468 0.013 RESID 19 (T): CA 57.927 57.927 61.292 -3.365 RESID 19 (T): CB 68.526 68.526 70.698 -2.172 RESID 19 (T): H 8.831 8.831 8.765 0.066 RESID 20 (Q): N 119.439 119.439 121.066 -1.627 RESID 20 (Q): HA 4.012 4.012 4.011 0.001 RESID 20 (Q): CA 56.748 56.748 59.799 -3.051 RESID 20 (Q): CB 25.303 25.303 27.927 -2.624 RESID 20 (Q): H 9.015 9.015 8.936 0.079 RESID 21 (E): N 119.296 119.296 118.832 0.464 RESID 21 (E): HA 4.045 4.045 4.142 -0.097 RESID 21 (E): CA 57.062 57.062 59.366 -2.304 RESID 21 (E): CB 26.681 26.681 29.142 -2.461 RESID 21 (E): H 8.545 8.545 8.951 -0.406 RESID 22 (E): N 120.581 120.581 120.551 0.030 RESID 22 (E): HA 3.893 3.893 4.068 -0.175 RESID 22 (E): CA 56.872 56.872 58.980 -2.108 RESID 22 (E): CB 27.504 27.504 29.506 -2.002 RESID 22 (E): H 7.769 7.769 7.665 0.104 RESID 23 (L): N 120.537 120.537 120.849 -0.312 RESID 23 (L): HA 3.943 3.943 4.094 -0.151 RESID 23 (L): CA 55.901 55.901 58.503 -2.602 RESID 23 (L): CB 39.989 39.989 41.204 -1.215 RESID 23 (L): H 8.461 8.461 8.425 0.036 RESID 24 (K): N 119.064 119.064 119.021 0.043 RESID 24 (K): HA 3.985 3.985 3.907 0.078 RESID 24 (K): CA 57.568 57.568 59.996 -2.428 RESID 24 (K): CB 30.049 30.049 32.467 -2.418 RESID 24 (K): H 8.065 8.065 7.784 0.281 RESID 25 (K): N 118.468 118.468 118.758 -0.290 RESID 25 (K): HA 3.876 3.876 4.027 -0.151 RESID 25 (K): CA 57.193 57.193 59.420 -2.228 RESID 25 (K): CB 30.344 30.344 32.439 -2.095 RESID 25 (K): H 7.987 7.987 8.299 -0.312 RESID 26 (A): N 122.161 122.161 122.144 0.017 RESID 26 (A): HA 4.099 4.099 4.082 0.017 RESID 26 (A): CA 52.471 52.471 54.928 -2.457 RESID 26 (A): CB 16.262 16.262 18.506 -2.244 RESID 26 (A): H 7.912 7.912 7.932 -0.020 RESID 27 (Y): N 117.724 117.724 120.844 -3.120 RESID 27 (Y): HA 3.802 3.802 3.979 -0.177 RESID 27 (Y): CA 58.801 58.801 61.800 -2.999 RESID 27 (Y): CB 36.304 36.304 38.104 -1.800 RESID 27 (Y): H 8.380 8.380 8.765 -0.385 RESID 28 (R): N 117.279 117.279 118.170 -0.891 RESID 28 (R): HA 3.474 3.474 3.758 -0.284 RESID 28 (R): CA 56.617 56.617 59.880 -3.263 RESID 28 (R): CB 27.058 27.058 29.731 -2.673 RESID 28 (R): H 8.241 8.241 7.859 0.382 RESID 29 (K): N 117.208 117.208 119.653 -2.445 RESID 29 (K): HA 3.899 3.899 4.013 -0.114 RESID 29 (K): CA 56.736 56.736 59.355 -2.619 RESID 29 (K): CB 29.937 29.937 32.066 -2.129 RESID 29 (K): H 7.435 7.435 7.405 0.030 RESID 30 (L): N 119.982 119.982 119.570 0.412 RESID 30 (L): HA 4.000 4.000 3.870 0.130 RESID 30 (L): CA 54.748 54.748 57.502 -2.754 RESID 30 (L): CB 39.846 39.846 41.547 -1.700 RESID 30 (L): H 7.693 7.693 8.248 -0.555 RESID 31 (A): N 122.483 122.483 122.613 -0.130 RESID 31 (A): HA 3.821 3.821 3.358 0.463 RESID 31 (A): CA 52.359 52.359 55.050 -2.691 RESID 31 (A): CB 14.583 14.583 18.067 -3.484 RESID 31 (A): H 8.858 8.858 8.249 0.609 RESID 32 (L): N 115.222 115.222 117.675 -2.453 RESID 32 (L): HA 3.980 3.980 3.960 0.020 RESID 32 (L): CA 54.233 54.233 57.824 -3.591 RESID 32 (L): CB 39.599 39.599 41.539 -1.940 RESID 32 (L): H 7.094 7.094 7.982 -0.888 RESID 33 (K): N 116.981 116.981 118.993 -2.012 RESID 33 (K): HA 3.900 3.900 3.883 0.017 RESID 33 (K): CA 55.142 55.142 57.928 -2.786 RESID 33 (K): CB 30.916 30.916 32.193 -1.277 RESID 33 (K): H 7.060 7.060 7.316 -0.256 RESID 34 (Y): N 114.312 114.312 114.044 0.268 RESID 34 (Y): HA 4.612 4.612 4.457 0.155 RESID 34 (Y): CA 54.242 54.242 57.537 -3.295 RESID 34 (Y): CB 37.084 37.084 38.831 -1.747 RESID 34 (Y): H 7.597 7.597 7.531 0.066 RESID 35 (H): N 120.482 120.482 121.699 -1.217 RESID 35 (H): HA 3.885 3.885 4.598 -0.713 RESID 35 (H): CA 52.948 52.948 56.525 -3.577 RESID 35 (H): CB 27.909 27.909 32.022 -4.113 RESID 35 (H): H 7.975 7.975 7.926 0.049 RESID 36 (P): HA 4.117 4.117 4.633 -0.516 RESID 36 (P): CA 61.891 61.891 65.079 -3.188 RESID 36 (P): CB 29.520 29.520 32.103 -2.583 RESID 37 (D): N 118.527 118.527 120.196 -1.669 RESID 37 (D): HA 4.348 4.348 4.462 -0.114 RESID 37 (D): CA 53.106 53.106 56.717 -3.611 RESID 37 (D): CB 37.719 37.719 41.030 -3.311 RESID 37 (D): H 9.770 9.770 8.386 1.384 RESID 38 (K): N 117.586 117.586 115.551 2.035 RESID 38 (K): HA 4.283 4.283 4.650 -0.367 RESID 38 (K): CA 53.226 53.226 55.056 -1.830 RESID 38 (K): CB 31.080 31.080 34.052 -2.972 RESID 38 (K): H 7.791 7.791 7.818 -0.027 RESID 39 (N): N 116.510 116.510 118.471 -1.961 RESID 39 (N): HA 5.010 5.010 5.043 -0.033 RESID 39 (N): CA 47.845 47.845 52.033 -4.188 RESID 39 (N): CB 36.745 36.745 39.581 -2.836 RESID 39 (N): H 7.916 7.916 7.592 0.324 RESID 40 (P): HA 4.426 4.426 4.456 -0.030 RESID 40 (P): CA 61.798 61.798 64.842 -3.044 RESID 40 (P): CB 29.565 29.565 32.274 -2.709 RESID 41 (N): N 115.783 115.783 119.151 -3.368 RESID 41 (N): HA 4.729 4.729 4.529 0.200 RESID 41 (N): CA 52.062 52.062 55.500 -3.438 RESID 41 (N): CB 36.392 36.392 38.030 -1.638 RESID 41 (N): H 8.391 8.391 8.389 0.002 RESID 42 (E): N 119.335 119.335 118.612 0.723 RESID 42 (E): HA 4.698 4.698 4.564 0.134 RESID 42 (E): CA 53.495 53.495 55.850 -2.355 RESID 42 (E): CB 26.836 26.836 29.430 -2.594 RESID 42 (E): H 7.580 7.580 8.587 -1.007 RESID 43 (G): N 107.551 107.551 109.153 -1.602 RESID 43 (G): CA 45.288 45.288 47.184 -1.897 RESID 43 (G): H 8.109 8.109 7.726 0.383 RESID 44 (E): N 121.709 121.709 119.893 1.816 RESID 44 (E): HA 4.051 4.051 4.150 -0.099 RESID 44 (E): CA 56.566 56.566 58.853 -2.287 RESID 44 (E): CB 26.360 26.360 29.269 -2.909 RESID 44 (E): H 8.443 8.443 8.458 -0.015 RESID 45 (K): N 120.647 120.647 120.234 0.413 RESID 45 (K): HA 3.914 3.914 4.051 -0.137 RESID 45 (K): CA 55.930 55.930 58.676 -2.746 RESID 45 (K): CB 29.047 29.047 32.095 -3.048 RESID 45 (K): H 7.839 7.839 7.615 0.224 RESID 46 (F): N 118.569 118.569 120.251 -1.682 RESID 46 (F): HA 3.994 3.994 4.110 -0.116 RESID 46 (F): CA 59.107 59.107 59.604 -0.497 RESID 46 (F): CB 36.084 36.084 38.665 -2.581 RESID 46 (F): H 8.346 8.346 7.805 0.541 RESID 47 (K): N 120.958 120.958 119.150 1.808 RESID 47 (K): HA 3.811 3.811 3.934 -0.123 RESID 47 (K): CA 57.143 57.143 59.582 -2.439 RESID 47 (K): CB 29.440 29.440 32.180 -2.740 RESID 47 (K): H 8.091 8.091 7.628 0.463 RESID 48 (Q): N 118.516 118.516 117.613 0.903 RESID 48 (Q): HA 3.986 3.986 4.157 -0.171 RESID 48 (Q): CA 56.373 56.373 58.317 -1.944 RESID 48 (Q): CB 25.927 25.927 28.492 -2.565 RESID 48 (Q): H 7.596 7.596 7.725 -0.129 RESID 49 (I): N 118.711 118.711 120.697 -1.986 RESID 49 (I): HA 3.528 3.528 3.700 -0.172 RESID 49 (I): CA 62.328 62.328 65.569 -3.241 RESID 49 (I): CB 35.884 35.884 37.593 -1.709 RESID 49 (I): H 7.939 7.939 7.937 0.002 RESID 50 (S): N 116.047 116.047 116.569 -0.522 RESID 50 (S): HA 3.922 3.922 4.211 -0.289 RESID 50 (S): CA 59.491 59.491 61.915 -2.424 RESID 50 (S): CB 59.808 59.808 62.709 -2.901 RESID 50 (S): H 8.020 8.020 8.098 -0.078 RESID 51 (Q): N 122.129 122.129 121.735 0.394 RESID 51 (Q): HA 3.777 3.777 3.946 -0.169 RESID 51 (Q): CA 55.978 55.978 58.529 -2.551 RESID 51 (Q): CB 25.891 25.891 28.287 -2.396 RESID 51 (Q): H 7.923 7.923 8.387 -0.464 RESID 52 (A): N 119.308 119.308 121.894 -2.586 RESID 52 (A): HA 2.614 2.614 3.591 -0.977 RESID 52 (A): CA 51.441 51.441 54.282 -2.841 RESID 52 (A): CB 15.853 15.853 18.346 -2.493 RESID 52 (A): H 7.321 7.321 7.370 -0.049 RESID 53 (Y): N 115.555 115.555 120.427 -4.872 RESID 53 (Y): HA 3.610 3.610 3.920 -0.310 RESID 53 (Y): CA 59.020 59.020 60.662 -1.642 RESID 53 (Y): CB 36.715 36.715 38.354 -1.639 RESID 53 (Y): H 7.986 7.986 8.437 -0.451 RESID 54 (E): N 121.368 121.368 120.300 1.068 RESID 54 (E): HA 3.324 3.324 3.771 -0.447 RESID 54 (E): CA 56.871 56.871 59.615 -2.744 RESID 54 (E): CB 26.479 26.479 28.747 -2.268 RESID 54 (E): H 8.151 8.151 8.446 -0.295 RESID 55 (V): N 115.901 115.901 118.723 -2.822 RESID 55 (V): HA 3.358 3.358 3.568 -0.210 RESID 55 (V): CA 63.088 63.088 65.173 -2.085 RESID 55 (V): CB 29.367 29.367 31.539 -2.172 RESID 55 (V): H 6.804 6.804 7.184 -0.380 RESID 56 (L): N 111.319 111.319 114.609 -3.290 RESID 56 (L): HA 3.551 3.551 4.145 -0.594 RESID 56 (L): CA 53.895 53.895 53.815 0.080 RESID 56 (L): CB 40.086 40.086 40.952 -0.866 RESID 56 (L): H 7.419 7.419 6.898 0.521 RESID 57 (S): N 108.463 108.463 113.210 -4.747 RESID 57 (S): HA 4.028 4.028 4.244 -0.216 RESID 57 (S): CA 56.549 56.549 59.038 -2.490 RESID 57 (S): CB 60.356 60.356 64.523 -4.167 RESID 57 (S): H 7.688 7.688 7.258 0.430 RESID 58 (D): N 124.374 124.374 121.254 3.120 RESID 58 (D): HA 4.650 4.650 4.730 -0.080 RESID 58 (D): CA 49.698 49.698 52.717 -3.019 RESID 58 (D): CB 40.799 40.799 43.237 -2.438 RESID 58 (D): H 6.864 6.864 7.348 -0.484 RESID 59 (A): N 127.320 127.320 127.829 -0.509 RESID 59 (A): HA 3.832 3.832 4.125 -0.293 RESID 59 (A): CA 53.276 53.276 54.961 -1.685 RESID 59 (A): CB 16.084 16.084 19.017 -2.933 RESID 59 (A): H 8.701 8.701 8.798 -0.097 RESID 60 (K): N 117.035 117.035 118.198 -1.163 RESID 60 (K): HA 4.153 4.153 4.072 0.081 RESID 60 (K): CA 55.928 55.928 59.551 -3.623 RESID 60 (K): CB 29.180 29.180 32.464 -3.284 RESID 60 (K): H 7.929 7.929 8.537 -0.608 RESID 61 (K): N 121.368 121.368 119.843 1.525 RESID 61 (K): HA 3.940 3.940 3.965 -0.025 RESID 61 (K): CA 57.395 57.395 59.730 -2.335 RESID 61 (K): CB 30.091 30.091 32.287 -2.196 RESID 61 (K): H 8.199 8.199 7.682 0.517 RESID 62 (R): N 122.685 122.685 120.122 2.563 RESID 62 (R): HA 3.654 3.654 4.016 -0.362 RESID 62 (R): CA 57.517 57.517 59.855 -2.338 RESID 62 (R): CB 27.137 27.137 30.099 -2.962 RESID 62 (R): H 9.319 9.319 8.411 0.908 RESID 63 (E): N 118.399 118.399 119.737 -1.338 RESID 63 (E): HA 4.081 4.081 4.030 0.051 RESID 63 (E): CA 56.801 56.801 59.464 -2.663 RESID 63 (E): CB 27.009 27.009 29.429 -2.420 RESID 63 (E): H 7.560 7.560 8.179 -0.619 RESID 64 (L): N 118.074 118.074 119.021 -0.947 RESID 64 (L): HA 3.991 3.991 4.176 -0.185 RESID 64 (L): CA 55.055 55.055 56.993 -1.938 RESID 64 (L): CB 39.225 39.225 41.326 -2.101 RESID 64 (L): H 7.415 7.415 7.762 -0.347 RESID 65 (Y): N 122.761 122.761 121.862 0.899 RESID 65 (Y): HA 4.079 4.079 4.073 0.006 RESID 65 (Y): CA 58.905 58.905 61.722 -2.817 RESID 65 (Y): CB 36.148 36.148 38.203 -2.055 RESID 65 (Y): H 8.382 8.382 8.752 -0.370 RESID 66 (D): N 120.746 120.746 119.273 1.473 RESID 66 (D): HA 4.412 4.412 4.294 0.118 RESID 66 (D): CA 53.927 53.927 56.521 -2.594 RESID 66 (D): CB 37.777 37.777 41.121 -3.344 RESID 66 (D): H 9.010 9.010 8.569 0.441 RESID 67 (K): N 117.724 117.724 114.468 3.256 RESID 67 (K): HA 4.198 4.198 4.545 -0.347 RESID 67 (K): CA 54.612 54.612 56.121 -1.509 RESID 67 (K): CB 30.362 30.362 34.226 -3.864 RESID 67 (K): H 7.640 7.640 7.635 0.005 RESID 68 (G): N 107.203 107.203 107.378 -0.175 RESID 68 (G): CA 43.056 43.056 45.786 -2.730 RESID 68 (G): H 7.733 7.733 7.943 -0.210 RESID 69 (G): N 108.442 108.442 111.532 -3.090 RESID 69 (G): CA 42.278 42.278 46.340 -4.062 RESID 69 (G): H 8.229 8.229 8.333 -0.104 RESID 70 (E): N 120.450 120.450 124.064 -3.614 RESID 70 (E): HA 4.209 4.209 4.468 -0.259 RESID 70 (E): CA 53.932 53.932 56.104 -2.172 RESID 70 (E): CB 27.803 27.803 27.959 -0.156 RESID 70 (E): H 8.100 8.100 7.996 0.104 N HA C CA CB H RESID 3 (V): -1.326 -0.028 ----- -3.481 -1.235 0.023 RESID 4 (K): 1.537 -0.301 ----- -1.960 -3.024 -0.048 RESID 5 (E): 1.360 -0.300 ----- -2.441 0.139 0.251 RESID 6 (T): -1.561 -0.055 ----- -1.117 -3.678 0.512 RESID 7 (T): 1.557 0.447 ----- -1.932 -10.078 0.172 RESID 8 (Y): -3.704 -0.030 ----- -6.068 -3.327 -0.032 RESID 9 (Y): -2.726 -0.436 ----- -3.849 -3.775 -1.024 RESID 10 (D): 1.894 -0.207 ----- -1.887 -2.587 -0.178 RESID 11 (V): 0.242 -0.188 ----- -2.046 -2.738 0.471 RESID 12 (L): -1.865 -0.125 ----- -2.909 -1.445 -0.697 RESID 13 (G): 1.147 ----- ----- -1.693 ----- 0.149 RESID 14 (V): -3.658 0.120 ----- -3.358 -1.930 0.279 RESID 15 (K): -0.747 0.084 ----- -2.953 1.216 -0.101 RESID 16 (P): ----- -1.490 ----- -3.241 -2.266 ----- RESID 17 (N): -0.204 -0.058 ----- -2.923 -4.046 -0.532 RESID 18 (A): -1.420 -0.656 ----- -0.994 -3.656 0.497 RESID 19 (T): -0.759 0.013 ----- -3.365 -2.172 0.066 RESID 20 (Q): -1.627 0.001 ----- -3.051 -2.624 0.079 RESID 21 (E): 0.464 -0.097 ----- -2.304 -2.461 -0.406 RESID 22 (E): 0.030 -0.175 ----- -2.108 -2.002 0.104 RESID 23 (L): -0.312 -0.151 ----- -2.602 -1.215 0.036 RESID 24 (K): 0.043 0.078 ----- -2.428 -2.418 0.281 RESID 25 (K): -0.290 -0.151 ----- -2.228 -2.095 -0.312 RESID 26 (A): 0.017 0.017 ----- -2.457 -2.244 -0.020 RESID 27 (Y): -3.120 -0.177 ----- -2.999 -1.800 -0.385 RESID 28 (R): -0.891 -0.284 ----- -3.263 -2.673 0.382 RESID 29 (K): -2.445 -0.114 ----- -2.619 -2.129 0.030 RESID 30 (L): 0.412 0.130 ----- -2.754 -1.700 -0.555 RESID 31 (A): -0.130 0.463 ----- -2.691 -3.484 0.609 RESID 32 (L): -2.453 0.020 ----- -3.591 -1.940 -0.888 RESID 33 (K): -2.012 0.017 ----- -2.786 -1.277 -0.256 RESID 34 (Y): 0.268 0.155 ----- -3.295 -1.747 0.066 RESID 35 (H): -1.217 -0.713 ----- -3.577 -4.113 0.049 RESID 36 (P): ----- -0.516 ----- -3.188 -2.583 ----- RESID 37 (D): -1.669 -0.114 ----- -3.611 -3.311 1.384 RESID 38 (K): 2.035 -0.367 ----- -1.830 -2.972 -0.027 RESID 39 (N): -1.961 -0.033 ----- -4.188 -2.836 0.324 RESID 40 (P): ----- -0.030 ----- -3.044 -2.709 ----- RESID 41 (N): -3.368 0.200 ----- -3.438 -1.638 0.002 RESID 42 (E): 0.723 0.134 ----- -2.355 -2.594 -1.007 RESID 43 (G): -1.602 ----- ----- -1.897 ----- 0.383 RESID 44 (E): 1.816 -0.099 ----- -2.287 -2.909 -0.015 RESID 45 (K): 0.413 -0.137 ----- -2.746 -3.048 0.224 RESID 46 (F): -1.682 -0.116 ----- -0.497 -2.581 0.541 RESID 47 (K): 1.808 -0.123 ----- -2.439 -2.740 0.463 RESID 48 (Q): 0.903 -0.171 ----- -1.944 -2.565 -0.129 RESID 49 (I): -1.986 -0.172 ----- -3.241 -1.709 0.002 RESID 50 (S): -0.522 -0.289 ----- -2.424 -2.901 -0.078 RESID 51 (Q): 0.394 -0.169 ----- -2.551 -2.396 -0.464 RESID 52 (A): -2.586 -0.977 ----- -2.841 -2.493 -0.049 RESID 53 (Y): -4.872 -0.310 ----- -1.642 -1.639 -0.451 RESID 54 (E): 1.068 -0.447 ----- -2.744 -2.268 -0.295 RESID 55 (V): -2.822 -0.210 ----- -2.085 -2.172 -0.380 RESID 56 (L): -3.290 -0.594 ----- 0.080 -0.866 0.521 RESID 57 (S): -4.747 -0.216 ----- -2.490 -4.167 0.430 RESID 58 (D): 3.120 -0.080 ----- -3.019 -2.438 -0.484 RESID 59 (A): -0.509 -0.293 ----- -1.685 -2.933 -0.097 RESID 60 (K): -1.163 0.081 ----- -3.623 -3.284 -0.608 RESID 61 (K): 1.525 -0.025 ----- -2.335 -2.196 0.517 RESID 62 (R): 2.563 -0.362 ----- -2.338 -2.962 0.908 RESID 63 (E): -1.338 0.051 ----- -2.663 -2.420 -0.619 RESID 64 (L): -0.947 -0.185 ----- -1.938 -2.101 -0.347 RESID 65 (Y): 0.899 0.006 ----- -2.817 -2.055 -0.370 RESID 66 (D): 1.473 0.118 ----- -2.594 -3.344 0.441 RESID 67 (K): 3.256 -0.347 ----- -1.509 -3.864 0.005 RESID 68 (G): -0.175 ----- ----- -2.730 ----- -0.210 RESID 69 (G): -3.090 ----- ----- -4.062 ----- -0.104 RESID 70 (E): -3.614 -0.259 ----- -2.172 -0.156 0.104 DATA CS_STAT_INFO N RMS: 1.987 ppm Count: 66 Average Difference: 0.665 +/- 1.887 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 65 Average Difference: 0.163 +/- 0.295 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: 2.752 ppm Count: 69 Average Difference: 2.607 +/- 0.889 ppm DATA CS_STAT_INFO CB RMS: 2.880 ppm Count: 65 Average Difference: 2.542 +/- 1.365 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 66 Average Difference: 0.010 +/- 0.438 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (M): N 121.418 121.418 122.164 -0.746 RESID 2 (M): HA 4.407 4.407 4.665 -0.258 RESID 2 (M): CA 53.075 53.075 53.798 -0.723 RESID 2 (M): CB 30.729 30.729 31.750 -1.021 RESID 2 (M): H 8.153 8.153 8.323 -0.170 RESID 3 (V): N 121.368 121.368 123.924 -2.556 RESID 3 (V): HA 4.084 4.084 3.957 0.127 RESID 3 (V): CA 59.255 59.255 62.891 -3.636 RESID 3 (V): CB 30.362 30.362 30.089 0.273 RESID 3 (V): H 8.154 8.154 7.773 0.381 RESID 4 (K): N 126.046 126.046 124.540 1.506 RESID 4 (K): HA 4.166 4.166 4.358 -0.192 RESID 4 (K): CA 53.906 53.906 55.466 -1.560 RESID 4 (K): CB 30.454 30.454 32.899 -2.445 RESID 4 (K): H 8.350 8.350 8.242 0.108 RESID 5 (E): N 122.437 122.437 120.321 2.116 RESID 5 (E): HA 4.327 4.327 4.584 -0.257 RESID 5 (E): CA 53.477 53.477 55.902 -2.425 RESID 5 (E): CB 28.171 28.171 29.417 -1.246 RESID 5 (E): H 8.515 8.515 8.004 0.511 RESID 6 (T): N 114.535 114.535 117.516 -2.981 RESID 6 (T): HA 4.543 4.543 4.648 -0.105 RESID 6 (T): CA 59.305 59.305 60.671 -1.366 RESID 6 (T): CB 67.029 67.029 70.738 -3.709 RESID 6 (T): H 8.374 8.374 8.127 0.247 RESID 7 (T): N 117.101 117.101 115.394 1.707 RESID 7 (T): HA 4.544 4.544 4.212 0.332 RESID 7 (T): CA 59.246 59.246 60.966 -1.720 RESID 7 (T): CB 60.148 60.148 70.182 -10.034 RESID 7 (T): H 8.600 8.600 8.445 0.155 RESID 8 (Y): N 117.507 117.507 121.180 -3.673 RESID 8 (Y): HA 4.291 4.291 4.309 -0.018 RESID 8 (Y): CA 54.876 54.876 61.035 -6.159 RESID 8 (Y): CB 34.404 34.404 37.895 -3.491 RESID 8 (Y): H 8.270 8.270 8.719 -0.449 RESID 9 (Y): N 115.054 115.054 117.795 -2.741 RESID 9 (Y): HA 3.760 3.760 4.182 -0.422 RESID 9 (Y): CA 58.792 58.792 62.819 -4.027 RESID 9 (Y): CB 33.994 33.994 37.791 -3.797 RESID 9 (Y): H 7.026 7.026 8.067 -1.041 RESID 10 (D): N 119.619 119.619 120.091 -0.472 RESID 10 (D): HA 4.387 4.387 4.689 -0.302 RESID 10 (D): CA 54.822 54.822 56.925 -2.103 RESID 10 (D): CB 38.028 38.028 40.639 -2.611 RESID 10 (D): H 7.803 7.803 7.971 -0.168 RESID 11 (V): N 119.730 119.730 120.672 -0.942 RESID 11 (V): HA 3.617 3.617 3.671 -0.054 RESID 11 (V): CA 63.106 63.106 65.992 -2.885 RESID 11 (V): CB 29.054 29.054 32.114 -3.060 RESID 11 (V): H 8.068 8.068 7.943 0.125 RESID 12 (L): N 115.420 115.420 116.223 -0.803 RESID 12 (L): HA 4.265 4.265 4.295 -0.030 RESID 12 (L): CA 51.804 51.804 55.071 -3.267 RESID 12 (L): CB 40.361 40.361 41.625 -1.264 RESID 12 (L): H 6.822 6.822 7.857 -1.035 RESID 13 (G): N 108.195 108.195 106.628 1.567 RESID 13 (G): CA 43.828 43.828 45.577 -1.749 RESID 13 (G): H 7.877 7.877 7.866 0.011 RESID 14 (V): N 110.659 110.659 116.587 -5.928 RESID 14 (V): HA 4.761 4.761 4.572 0.189 RESID 14 (V): CA 55.615 55.615 59.780 -4.165 RESID 14 (V): CB 32.437 32.437 34.059 -1.622 RESID 14 (V): H 7.802 7.802 7.661 0.141 RESID 15 (K): N 119.857 119.857 121.691 -1.834 RESID 15 (K): HA 4.484 4.484 4.338 0.146 RESID 15 (K): CA 51.224 51.224 54.487 -3.263 RESID 15 (K): CB 32.423 32.423 30.667 1.756 RESID 15 (K): H 8.325 8.325 8.525 -0.200 RESID 16 (P): HA 2.404 2.404 3.940 -1.536 RESID 16 (P): CA 60.642 60.642 64.040 -3.398 RESID 16 (P): CB 29.307 29.307 31.757 -2.450 RESID 17 (N): N 111.653 111.653 115.988 -4.335 RESID 17 (N): HA 4.514 4.514 4.542 -0.028 RESID 17 (N): CA 48.781 48.781 51.697 -2.916 RESID 17 (N): CB 34.279 34.279 38.546 -4.267 RESID 17 (N): H 7.124 7.124 7.603 -0.479 RESID 18 (A): N 122.824 122.824 123.043 -0.219 RESID 18 (A): HA 4.317 4.317 4.586 -0.269 RESID 18 (A): CA 50.252 50.252 51.908 -1.657 RESID 18 (A): CB 16.680 16.680 20.113 -3.433 RESID 18 (A): H 7.639 7.639 7.173 0.466 RESID 19 (T): N 113.477 113.477 114.732 -1.255 RESID 19 (T): HA 4.481 4.481 4.532 -0.051 RESID 19 (T): CA 57.927 57.927 60.844 -2.917 RESID 19 (T): CB 68.526 68.526 70.659 -2.133 RESID 19 (T): H 8.831 8.831 8.126 0.705 RESID 20 (Q): N 119.439 119.439 120.286 -0.847 RESID 20 (Q): HA 4.012 4.012 3.873 0.139 RESID 20 (Q): CA 56.748 56.748 60.584 -3.836 RESID 20 (Q): CB 25.303 25.303 28.104 -2.801 RESID 20 (Q): H 9.015 9.015 8.988 0.027 RESID 21 (E): N 119.296 119.296 118.453 0.843 RESID 21 (E): HA 4.045 4.045 4.163 -0.118 RESID 21 (E): CA 57.062 57.062 59.326 -2.264 RESID 21 (E): CB 26.681 26.681 29.212 -2.530 RESID 21 (E): H 8.545 8.545 8.913 -0.368 RESID 22 (E): N 120.581 120.581 120.688 -0.107 RESID 22 (E): HA 3.893 3.893 4.068 -0.175 RESID 22 (E): CA 56.872 56.872 59.104 -2.232 RESID 22 (E): CB 27.504 27.504 29.589 -2.085 RESID 22 (E): H 7.769 7.769 7.676 0.093 RESID 23 (L): N 120.537 120.537 120.671 -0.134 RESID 23 (L): HA 3.943 3.943 3.997 -0.054 RESID 23 (L): CA 55.901 55.901 58.756 -2.855 RESID 23 (L): CB 39.989 39.989 41.967 -1.978 RESID 23 (L): H 8.461 8.461 8.531 -0.070 RESID 24 (K): N 119.064 119.064 118.836 0.228 RESID 24 (K): HA 3.985 3.985 4.087 -0.102 RESID 24 (K): CA 57.568 57.568 59.974 -2.406 RESID 24 (K): CB 30.049 30.049 32.441 -2.392 RESID 24 (K): H 8.065 8.065 7.934 0.131 RESID 25 (K): N 118.468 118.468 118.770 -0.302 RESID 25 (K): HA 3.876 3.876 4.045 -0.169 RESID 25 (K): CA 57.193 57.193 59.312 -2.119 RESID 25 (K): CB 30.344 30.344 32.440 -2.096 RESID 25 (K): H 7.987 7.987 8.380 -0.393 RESID 26 (A): N 122.161 122.161 122.333 -0.172 RESID 26 (A): HA 4.099 4.099 4.101 -0.002 RESID 26 (A): CA 52.471 52.471 54.873 -2.402 RESID 26 (A): CB 16.262 16.262 18.215 -1.953 RESID 26 (A): H 7.912 7.912 8.164 -0.252 RESID 27 (Y): N 117.724 117.724 120.076 -2.352 RESID 27 (Y): HA 3.802 3.802 3.869 -0.067 RESID 27 (Y): CA 58.801 58.801 61.890 -3.089 RESID 27 (Y): CB 36.304 36.304 38.121 -1.817 RESID 27 (Y): H 8.380 8.380 8.410 -0.030 RESID 28 (R): N 117.279 117.279 118.581 -1.302 RESID 28 (R): HA 3.474 3.474 3.805 -0.331 RESID 28 (R): CA 56.617 56.617 59.262 -2.645 RESID 28 (R): CB 27.058 27.058 29.933 -2.875 RESID 28 (R): H 8.241 8.241 7.894 0.347 RESID 29 (K): N 117.208 117.208 118.004 -0.796 RESID 29 (K): HA 3.899 3.899 4.104 -0.205 RESID 29 (K): CA 56.736 56.736 58.381 -1.645 RESID 29 (K): CB 29.937 29.937 31.313 -1.376 RESID 29 (K): H 7.435 7.435 7.625 -0.190 RESID 30 (L): N 119.982 119.982 118.794 1.188 RESID 30 (L): HA 4.000 4.000 4.205 -0.205 RESID 30 (L): CA 54.748 54.748 55.991 -1.243 RESID 30 (L): CB 39.846 39.846 42.397 -2.551 RESID 30 (L): H 7.693 7.693 7.505 0.188 RESID 31 (A): N 122.483 122.483 123.648 -1.165 RESID 31 (A): HA 3.821 3.821 3.227 0.594 RESID 31 (A): CA 52.359 52.359 54.844 -2.485 RESID 31 (A): CB 14.583 14.583 18.323 -3.740 RESID 31 (A): H 8.858 8.858 7.960 0.898 RESID 32 (L): N 115.222 115.222 117.295 -2.073 RESID 32 (L): HA 3.980 3.980 4.091 -0.111 RESID 32 (L): CA 54.233 54.233 56.935 -2.702 RESID 32 (L): CB 39.599 39.599 41.717 -2.118 RESID 32 (L): H 7.094 7.094 7.829 -0.735 RESID 33 (K): N 116.981 116.981 120.336 -3.355 RESID 33 (K): HA 3.900 3.900 3.985 -0.085 RESID 33 (K): CA 55.142 55.142 58.256 -3.114 RESID 33 (K): CB 30.916 30.916 32.762 -1.846 RESID 33 (K): H 7.060 7.060 7.272 -0.212 RESID 34 (Y): N 114.312 114.312 116.521 -2.209 RESID 34 (Y): HA 4.612 4.612 4.660 -0.048 RESID 34 (Y): CA 54.242 54.242 57.222 -2.980 RESID 34 (Y): CB 37.084 37.084 36.642 0.442 RESID 34 (Y): H 7.597 7.597 7.781 -0.184 RESID 35 (H): N 120.482 120.482 121.463 -0.981 RESID 35 (H): HA 3.885 3.885 4.880 -0.995 RESID 35 (H): CA 52.948 52.948 56.124 -3.176 RESID 35 (H): CB 27.909 27.909 32.167 -4.258 RESID 35 (H): H 7.975 7.975 7.366 0.609 RESID 36 (P): HA 4.117 4.117 4.691 -0.574 RESID 36 (P): CA 61.891 61.891 65.079 -3.188 RESID 36 (P): CB 29.520 29.520 32.212 -2.692 RESID 37 (D): N 118.527 118.527 117.841 0.686 RESID 37 (D): HA 4.348 4.348 4.586 -0.238 RESID 37 (D): CA 53.106 53.106 56.133 -3.027 RESID 37 (D): CB 37.719 37.719 41.141 -3.422 RESID 37 (D): H 9.770 9.770 8.120 1.650 RESID 38 (K): N 117.586 117.586 116.992 0.594 RESID 38 (K): HA 4.283 4.283 4.498 -0.215 RESID 38 (K): CA 53.226 53.226 56.298 -3.072 RESID 38 (K): CB 31.080 31.080 35.105 -4.026 RESID 38 (K): H 7.791 7.791 7.765 0.026 RESID 39 (N): N 116.510 116.510 120.265 -3.755 RESID 39 (N): HA 5.010 5.010 5.259 -0.249 RESID 39 (N): CA 47.845 47.845 50.713 -2.868 RESID 39 (N): CB 36.745 36.745 40.164 -3.419 RESID 39 (N): H 7.916 7.916 8.532 -0.616 RESID 40 (P): HA 4.426 4.426 4.621 -0.195 RESID 40 (P): CA 61.798 61.798 64.572 -2.774 RESID 40 (P): CB 29.565 29.565 31.806 -2.241 RESID 41 (N): N 115.783 115.783 116.525 -0.742 RESID 41 (N): HA 4.729 4.729 4.909 -0.180 RESID 41 (N): CA 52.062 52.062 53.963 -1.901 RESID 41 (N): CB 36.392 36.392 39.014 -2.622 RESID 41 (N): H 8.391 8.391 8.452 -0.061 RESID 42 (E): N 119.335 119.335 119.326 0.009 RESID 42 (E): HA 4.698 4.698 4.555 0.143 RESID 42 (E): CA 53.495 53.495 55.711 -2.216 RESID 42 (E): CB 26.836 26.836 30.436 -3.600 RESID 42 (E): H 7.580 7.580 8.515 -0.935 RESID 43 (G): N 107.551 107.551 108.901 -1.350 RESID 43 (G): CA 45.288 45.288 46.826 -1.538 RESID 43 (G): H 8.109 8.109 8.533 -0.424 RESID 44 (E): N 121.709 121.709 119.235 2.474 RESID 44 (E): HA 4.051 4.051 4.274 -0.223 RESID 44 (E): CA 56.566 56.566 57.824 -1.258 RESID 44 (E): CB 26.360 26.360 29.469 -3.109 RESID 44 (E): H 8.443 8.443 8.467 -0.024 RESID 45 (K): N 120.647 120.647 120.583 0.064 RESID 45 (K): HA 3.914 3.914 3.976 -0.062 RESID 45 (K): CA 55.930 55.930 58.681 -2.751 RESID 45 (K): CB 29.047 29.047 32.034 -2.987 RESID 45 (K): H 7.839 7.839 7.489 0.349 RESID 46 (F): N 118.569 118.569 119.558 -0.989 RESID 46 (F): HA 3.994 3.994 4.078 -0.084 RESID 46 (F): CA 59.107 59.107 61.136 -2.029 RESID 46 (F): CB 36.084 36.084 38.818 -2.734 RESID 46 (F): H 8.346 8.346 7.763 0.583 RESID 47 (K): N 120.958 120.958 119.185 1.773 RESID 47 (K): HA 3.811 3.811 4.023 -0.212 RESID 47 (K): CA 57.143 57.143 59.854 -2.711 RESID 47 (K): CB 29.440 29.440 32.172 -2.732 RESID 47 (K): H 8.091 8.091 7.764 0.327 RESID 48 (Q): N 118.516 118.516 117.249 1.267 RESID 48 (Q): HA 3.986 3.986 4.133 -0.147 RESID 48 (Q): CA 56.373 56.373 58.846 -2.473 RESID 48 (Q): CB 25.927 25.927 28.394 -2.467 RESID 48 (Q): H 7.596 7.596 7.673 -0.077 RESID 49 (I): N 118.711 118.711 119.784 -1.073 RESID 49 (I): HA 3.528 3.528 3.676 -0.148 RESID 49 (I): CA 62.328 62.328 65.380 -3.052 RESID 49 (I): CB 35.884 35.884 37.523 -1.639 RESID 49 (I): H 7.939 7.939 7.916 0.023 RESID 50 (S): N 116.047 116.047 116.482 -0.435 RESID 50 (S): HA 3.922 3.922 4.317 -0.395 RESID 50 (S): CA 59.491 59.491 61.796 -2.305 RESID 50 (S): CB 59.808 59.808 62.819 -3.011 RESID 50 (S): H 8.020 8.020 8.329 -0.309 RESID 51 (Q): N 122.129 122.129 121.396 0.733 RESID 51 (Q): HA 3.777 3.777 3.972 -0.195 RESID 51 (Q): CA 55.978 55.978 58.720 -2.742 RESID 51 (Q): CB 25.891 25.891 28.564 -2.673 RESID 51 (Q): H 7.923 7.923 8.366 -0.443 RESID 52 (A): N 119.308 119.308 121.822 -2.514 RESID 52 (A): HA 2.614 2.614 3.733 -1.119 RESID 52 (A): CA 51.441 51.441 54.332 -2.891 RESID 52 (A): CB 15.853 15.853 18.408 -2.555 RESID 52 (A): H 7.321 7.321 7.371 -0.050 RESID 53 (Y): N 115.555 115.555 120.269 -4.714 RESID 53 (Y): HA 3.610 3.610 3.986 -0.376 RESID 53 (Y): CA 59.020 59.020 60.897 -1.877 RESID 53 (Y): CB 36.715 36.715 38.549 -1.834 RESID 53 (Y): H 7.986 7.986 8.785 -0.799 RESID 54 (E): N 121.368 121.368 120.037 1.331 RESID 54 (E): HA 3.324 3.324 3.812 -0.488 RESID 54 (E): CA 56.871 56.871 59.704 -2.833 RESID 54 (E): CB 26.479 26.479 28.696 -2.217 RESID 54 (E): H 8.151 8.151 8.340 -0.189 RESID 55 (V): N 115.901 115.901 117.769 -1.868 RESID 55 (V): HA 3.358 3.358 3.555 -0.197 RESID 55 (V): CA 63.088 63.088 65.668 -2.580 RESID 55 (V): CB 29.367 29.367 31.354 -1.987 RESID 55 (V): H 6.804 6.804 7.176 -0.372 RESID 56 (L): N 111.319 111.319 113.824 -2.505 RESID 56 (L): HA 3.551 3.551 4.057 -0.506 RESID 56 (L): CA 53.895 53.895 54.474 -0.579 RESID 56 (L): CB 40.086 40.086 41.653 -1.567 RESID 56 (L): H 7.419 7.419 6.858 0.561 RESID 57 (S): N 108.463 108.463 112.703 -4.240 RESID 57 (S): HA 4.028 4.028 4.109 -0.081 RESID 57 (S): CA 56.549 56.549 59.672 -3.123 RESID 57 (S): CB 60.356 60.356 64.186 -3.830 RESID 57 (S): H 7.688 7.688 7.206 0.482 RESID 58 (D): N 124.374 124.374 123.002 1.372 RESID 58 (D): HA 4.650 4.650 4.519 0.131 RESID 58 (D): CA 49.698 49.698 54.601 -4.903 RESID 58 (D): CB 40.799 40.799 42.660 -1.861 RESID 58 (D): H 6.864 6.864 7.401 -0.537 RESID 59 (A): N 127.320 127.320 129.338 -2.018 RESID 59 (A): HA 3.832 3.832 4.087 -0.255 RESID 59 (A): CA 53.276 53.276 54.536 -1.260 RESID 59 (A): CB 16.084 16.084 19.019 -2.935 RESID 59 (A): H 8.701 8.701 8.660 0.041 RESID 60 (K): N 117.035 117.035 118.620 -1.585 RESID 60 (K): HA 4.153 4.153 4.178 -0.025 RESID 60 (K): CA 55.928 55.928 58.862 -2.934 RESID 60 (K): CB 29.180 29.180 32.678 -3.498 RESID 60 (K): H 7.929 7.929 8.504 -0.575 RESID 61 (K): N 121.368 121.368 119.797 1.571 RESID 61 (K): HA 3.940 3.940 3.934 0.006 RESID 61 (K): CA 57.395 57.395 60.055 -2.660 RESID 61 (K): CB 30.091 30.091 32.263 -2.172 RESID 61 (K): H 8.199 8.199 8.576 -0.377 RESID 62 (R): N 122.685 122.685 120.108 2.577 RESID 62 (R): HA 3.654 3.654 3.997 -0.343 RESID 62 (R): CA 57.517 57.517 59.816 -2.299 RESID 62 (R): CB 27.137 27.137 30.043 -2.906 RESID 62 (R): H 9.319 9.319 7.786 1.533 RESID 63 (E): N 118.399 118.399 118.627 -0.228 RESID 63 (E): HA 4.081 4.081 4.055 0.026 RESID 63 (E): CA 56.801 56.801 59.351 -2.550 RESID 63 (E): CB 27.009 27.009 29.513 -2.504 RESID 63 (E): H 7.560 7.560 8.243 -0.683 RESID 64 (L): N 118.074 118.074 118.742 -0.668 RESID 64 (L): HA 3.991 3.991 4.278 -0.287 RESID 64 (L): CA 55.055 55.055 56.537 -1.482 RESID 64 (L): CB 39.225 39.225 42.398 -3.173 RESID 64 (L): H 7.415 7.415 7.573 -0.158 RESID 65 (Y): N 122.761 122.761 121.905 0.856 RESID 65 (Y): HA 4.079 4.079 3.991 0.088 RESID 65 (Y): CA 58.905 58.905 61.452 -2.547 RESID 65 (Y): CB 36.148 36.148 38.352 -2.204 RESID 65 (Y): H 8.382 8.382 8.802 -0.420 RESID 66 (D): N 120.746 120.746 118.649 2.097 RESID 66 (D): HA 4.412 4.412 4.321 0.091 RESID 66 (D): CA 53.927 53.927 56.478 -2.551 RESID 66 (D): CB 37.777 37.777 41.232 -3.455 RESID 66 (D): H 9.010 9.010 8.411 0.599 RESID 67 (K): N 117.724 117.724 116.050 1.674 RESID 67 (K): HA 4.198 4.198 4.425 -0.227 RESID 67 (K): CA 54.612 54.612 56.586 -1.974 RESID 67 (K): CB 30.362 30.362 34.599 -4.237 RESID 67 (K): H 7.640 7.640 7.527 0.113 RESID 68 (G): N 107.203 107.203 107.480 -0.277 RESID 68 (G): CA 43.056 43.056 45.483 -2.427 RESID 68 (G): H 7.733 7.733 8.335 -0.602 RESID 69 (G): N 108.442 108.442 110.841 -2.399 RESID 69 (G): CA 42.278 42.278 46.448 -4.170 RESID 69 (G): H 8.229 8.229 8.450 -0.221 RESID 70 (E): N 120.450 120.450 121.913 -1.463 RESID 70 (E): HA 4.209 4.209 4.403 -0.194 RESID 70 (E): CA 53.932 53.932 56.431 -2.499 RESID 70 (E): CB 27.803 27.803 29.343 -1.540 RESID 70 (E): H 8.100 8.100 8.054 0.046 N HA C CA CB H RESID 3 (V): -2.556 0.127 ----- -3.636 0.273 0.381 RESID 4 (K): 1.506 -0.192 ----- -1.560 -2.445 0.108 RESID 5 (E): 2.116 -0.257 ----- -2.425 -1.246 0.511 RESID 6 (T): -2.981 -0.105 ----- -1.366 -3.709 0.247 RESID 7 (T): 1.707 0.332 ----- -1.720 -10.034 0.155 RESID 8 (Y): -3.673 -0.018 ----- -6.159 -3.491 -0.449 RESID 9 (Y): -2.741 -0.422 ----- -4.027 -3.797 -1.041 RESID 10 (D): -0.472 -0.302 ----- -2.103 -2.611 -0.168 RESID 11 (V): -0.942 -0.054 ----- -2.885 -3.060 0.125 RESID 12 (L): -0.803 -0.030 ----- -3.267 -1.264 -1.035 RESID 13 (G): 1.567 ----- ----- -1.749 ----- 0.011 RESID 14 (V): -5.928 0.189 ----- -4.165 -1.622 0.141 RESID 15 (K): -1.834 0.146 ----- -3.263 1.756 -0.200 RESID 16 (P): ----- -1.536 ----- -3.398 -2.450 ----- RESID 17 (N): -4.335 -0.028 ----- -2.916 -4.267 -0.479 RESID 18 (A): -0.219 -0.269 ----- -1.657 -3.433 0.466 RESID 19 (T): -1.255 -0.051 ----- -2.917 -2.133 0.705 RESID 20 (Q): -0.847 0.139 ----- -3.836 -2.801 0.027 RESID 21 (E): 0.843 -0.118 ----- -2.264 -2.530 -0.368 RESID 22 (E): -0.107 -0.175 ----- -2.232 -2.085 0.093 RESID 23 (L): -0.134 -0.054 ----- -2.855 -1.978 -0.070 RESID 24 (K): 0.228 -0.102 ----- -2.406 -2.392 0.131 RESID 25 (K): -0.302 -0.169 ----- -2.119 -2.096 -0.393 RESID 26 (A): -0.172 -0.002 ----- -2.402 -1.953 -0.252 RESID 27 (Y): -2.352 -0.067 ----- -3.089 -1.817 -0.030 RESID 28 (R): -1.302 -0.331 ----- -2.645 -2.875 0.347 RESID 29 (K): -0.796 -0.205 ----- -1.645 -1.376 -0.190 RESID 30 (L): 1.188 -0.205 ----- -1.243 -2.551 0.188 RESID 31 (A): -1.165 0.594 ----- -2.485 -3.740 0.898 RESID 32 (L): -2.073 -0.111 ----- -2.702 -2.118 -0.735 RESID 33 (K): -3.355 -0.085 ----- -3.114 -1.846 -0.212 RESID 34 (Y): -2.209 -0.048 ----- -2.980 0.442 -0.184 RESID 35 (H): -0.981 -0.995 ----- -3.176 -4.258 0.609 RESID 36 (P): ----- -0.574 ----- -3.188 -2.692 ----- RESID 37 (D): 0.686 -0.238 ----- -3.027 -3.422 1.650 RESID 38 (K): 0.594 -0.215 ----- -3.072 -4.026 0.026 RESID 39 (N): -3.755 -0.249 ----- -2.868 -3.419 -0.616 RESID 40 (P): ----- -0.195 ----- -2.774 -2.241 ----- RESID 41 (N): -0.742 -0.180 ----- -1.901 -2.622 -0.061 RESID 42 (E): 0.009 0.143 ----- -2.216 -3.600 -0.935 RESID 43 (G): -1.350 ----- ----- -1.538 ----- -0.424 RESID 44 (E): 2.474 -0.223 ----- -1.258 -3.109 -0.024 RESID 45 (K): 0.064 -0.062 ----- -2.751 -2.987 0.349 RESID 46 (F): -0.989 -0.084 ----- -2.029 -2.734 0.583 RESID 47 (K): 1.773 -0.212 ----- -2.711 -2.732 0.327 RESID 48 (Q): 1.267 -0.147 ----- -2.473 -2.467 -0.077 RESID 49 (I): -1.073 -0.148 ----- -3.052 -1.639 0.023 RESID 50 (S): -0.435 -0.395 ----- -2.305 -3.011 -0.309 RESID 51 (Q): 0.733 -0.195 ----- -2.742 -2.673 -0.443 RESID 52 (A): -2.514 -1.119 ----- -2.891 -2.555 -0.050 RESID 53 (Y): -4.714 -0.376 ----- -1.877 -1.834 -0.799 RESID 54 (E): 1.331 -0.488 ----- -2.833 -2.217 -0.189 RESID 55 (V): -1.868 -0.197 ----- -2.580 -1.987 -0.372 RESID 56 (L): -2.505 -0.506 ----- -0.579 -1.567 0.561 RESID 57 (S): -4.240 -0.081 ----- -3.123 -3.830 0.482 RESID 58 (D): 1.372 0.131 ----- -4.903 -1.861 -0.537 RESID 59 (A): -2.018 -0.255 ----- -1.260 -2.935 0.041 RESID 60 (K): -1.585 -0.025 ----- -2.934 -3.498 -0.575 RESID 61 (K): 1.571 0.006 ----- -2.660 -2.172 -0.377 RESID 62 (R): 2.577 -0.343 ----- -2.299 -2.906 1.533 RESID 63 (E): -0.228 0.026 ----- -2.550 -2.504 -0.683 RESID 64 (L): -0.668 -0.287 ----- -1.482 -3.173 -0.158 RESID 65 (Y): 0.856 0.088 ----- -2.547 -2.204 -0.420 RESID 66 (D): 2.097 0.091 ----- -2.551 -3.455 0.599 RESID 67 (K): 1.674 -0.227 ----- -1.974 -4.237 0.113 RESID 68 (G): -0.277 ----- ----- -2.427 ----- -0.602 RESID 69 (G): -2.399 ----- ----- -4.170 ----- -0.221 RESID 70 (E): -1.463 -0.194 ----- -2.499 -1.540 0.046 DATA CS_STAT_INFO N RMS: 2.009 ppm Count: 66 Average Difference: 0.740 +/- 1.882 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 65 Average Difference: 0.175 +/- 0.306 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: 2.749 ppm Count: 69 Average Difference: 2.597 +/- 0.910 ppm DATA CS_STAT_INFO CB RMS: 2.954 ppm Count: 65 Average Difference: 2.590 +/- 1.432 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 66 Average Difference: 0.036 +/- 0.514 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (M): N 121.418 121.418 122.590 -1.172 RESID 2 (M): HA 4.407 4.407 4.667 -0.260 RESID 2 (M): CA 53.075 53.075 55.301 -2.226 RESID 2 (M): CB 30.729 30.729 34.299 -3.570 RESID 2 (M): H 8.153 8.153 8.118 0.035 RESID 3 (V): N 121.368 121.368 122.591 -1.223 RESID 3 (V): HA 4.084 4.084 4.561 -0.477 RESID 3 (V): CA 59.255 59.255 62.149 -2.894 RESID 3 (V): CB 30.362 30.362 33.033 -2.671 RESID 3 (V): H 8.154 8.154 8.124 0.030 RESID 4 (K): N 126.046 126.046 125.640 0.406 RESID 4 (K): HA 4.166 4.166 4.412 -0.246 RESID 4 (K): CA 53.906 53.906 56.598 -2.692 RESID 4 (K): CB 30.454 30.454 33.671 -3.217 RESID 4 (K): H 8.350 8.350 8.577 -0.227 RESID 5 (E): N 122.437 122.437 119.628 2.809 RESID 5 (E): HA 4.327 4.327 4.649 -0.322 RESID 5 (E): CA 53.477 53.477 55.903 -2.426 RESID 5 (E): CB 28.171 28.171 30.069 -1.898 RESID 5 (E): H 8.515 8.515 8.101 0.414 RESID 6 (T): N 114.535 114.535 115.773 -1.238 RESID 6 (T): HA 4.543 4.543 4.555 -0.012 RESID 6 (T): CA 59.305 59.305 61.363 -2.058 RESID 6 (T): CB 67.029 67.029 70.206 -3.177 RESID 6 (T): H 8.374 8.374 7.741 0.633 RESID 7 (T): N 117.101 117.101 116.584 0.517 RESID 7 (T): HA 4.544 4.544 4.015 0.529 RESID 7 (T): CA 59.246 59.246 61.572 -2.326 RESID 7 (T): CB 60.148 60.148 69.857 -9.709 RESID 7 (T): H 8.600 8.600 8.317 0.283 RESID 8 (Y): N 117.507 117.507 120.835 -3.328 RESID 8 (Y): HA 4.291 4.291 4.237 0.054 RESID 8 (Y): CA 54.876 54.876 60.088 -5.212 RESID 8 (Y): CB 34.404 34.404 37.417 -3.013 RESID 8 (Y): H 8.270 8.270 8.539 -0.269 RESID 9 (Y): N 115.054 115.054 118.577 -3.523 RESID 9 (Y): HA 3.760 3.760 4.212 -0.452 RESID 9 (Y): CA 58.792 58.792 62.249 -3.457 RESID 9 (Y): CB 33.994 33.994 37.634 -3.640 RESID 9 (Y): H 7.026 7.026 7.746 -0.720 RESID 10 (D): N 119.619 119.619 119.047 0.572 RESID 10 (D): HA 4.387 4.387 4.590 -0.203 RESID 10 (D): CA 54.822 54.822 56.534 -1.712 RESID 10 (D): CB 38.028 38.028 40.451 -2.423 RESID 10 (D): H 7.803 7.803 7.989 -0.186 RESID 11 (V): N 119.730 119.730 120.853 -1.123 RESID 11 (V): HA 3.617 3.617 3.806 -0.189 RESID 11 (V): CA 63.106 63.106 65.865 -2.759 RESID 11 (V): CB 29.054 29.054 32.001 -2.947 RESID 11 (V): H 8.068 8.068 7.691 0.377 RESID 12 (L): N 115.420 115.420 116.365 -0.945 RESID 12 (L): HA 4.265 4.265 4.296 -0.031 RESID 12 (L): CA 51.804 51.804 54.698 -2.894 RESID 12 (L): CB 40.361 40.361 41.329 -0.968 RESID 12 (L): H 6.822 6.822 7.782 -0.960 RESID 13 (G): N 108.195 108.195 106.907 1.288 RESID 13 (G): CA 43.828 43.828 45.684 -1.856 RESID 13 (G): H 7.877 7.877 7.615 0.262 RESID 14 (V): N 110.659 110.659 117.428 -6.769 RESID 14 (V): HA 4.761 4.761 4.476 0.285 RESID 14 (V): CA 55.615 55.615 59.393 -3.778 RESID 14 (V): CB 32.437 32.437 34.566 -2.129 RESID 14 (V): H 7.802 7.802 7.841 -0.039 RESID 15 (K): N 119.857 119.857 125.229 -5.372 RESID 15 (K): HA 4.484 4.484 4.431 0.053 RESID 15 (K): CA 51.224 51.224 54.461 -3.237 RESID 15 (K): CB 32.423 32.423 30.765 1.658 RESID 15 (K): H 8.325 8.325 8.463 -0.138 RESID 16 (P): HA 2.404 2.404 3.184 -0.780 RESID 16 (P): CA 60.642 60.642 64.341 -3.699 RESID 16 (P): CB 29.307 29.307 31.684 -2.377 RESID 17 (N): N 111.653 111.653 117.095 -5.442 RESID 17 (N): HA 4.514 4.514 4.455 0.059 RESID 17 (N): CA 48.781 48.781 51.644 -2.863 RESID 17 (N): CB 34.279 34.279 36.977 -2.698 RESID 17 (N): H 7.124 7.124 8.195 -1.071 RESID 18 (A): N 122.824 122.824 121.614 1.210 RESID 18 (A): HA 4.317 4.317 4.714 -0.397 RESID 18 (A): CA 50.252 50.252 50.786 -0.534 RESID 18 (A): CB 16.680 16.680 20.949 -4.269 RESID 18 (A): H 7.639 7.639 7.156 0.483 RESID 19 (T): N 113.477 113.477 115.084 -1.607 RESID 19 (T): HA 4.481 4.481 4.433 0.048 RESID 19 (T): CA 57.927 57.927 61.007 -3.080 RESID 19 (T): CB 68.526 68.526 70.043 -1.517 RESID 19 (T): H 8.831 8.831 8.340 0.491 RESID 20 (Q): N 119.439 119.439 120.150 -0.711 RESID 20 (Q): HA 4.012 4.012 4.022 -0.010 RESID 20 (Q): CA 56.748 56.748 60.087 -3.339 RESID 20 (Q): CB 25.303 25.303 28.432 -3.129 RESID 20 (Q): H 9.015 9.015 8.893 0.122 RESID 21 (E): N 119.296 119.296 119.085 0.211 RESID 21 (E): HA 4.045 4.045 4.149 -0.104 RESID 21 (E): CA 57.062 57.062 59.314 -2.252 RESID 21 (E): CB 26.681 26.681 29.369 -2.688 RESID 21 (E): H 8.545 8.545 8.801 -0.256 RESID 22 (E): N 120.581 120.581 120.743 -0.162 RESID 22 (E): HA 3.893 3.893 4.064 -0.171 RESID 22 (E): CA 56.872 56.872 59.305 -2.433 RESID 22 (E): CB 27.504 27.504 29.589 -2.085 RESID 22 (E): H 7.769 7.769 7.995 -0.226 RESID 23 (L): N 120.537 120.537 120.203 0.334 RESID 23 (L): HA 3.943 3.943 4.029 -0.086 RESID 23 (L): CA 55.901 55.901 58.497 -2.596 RESID 23 (L): CB 39.989 39.989 42.001 -2.012 RESID 23 (L): H 8.461 8.461 7.849 0.612 RESID 24 (K): N 119.064 119.064 119.489 -0.425 RESID 24 (K): HA 3.985 3.985 3.954 0.031 RESID 24 (K): CA 57.568 57.568 60.247 -2.679 RESID 24 (K): CB 30.049 30.049 32.390 -2.341 RESID 24 (K): H 8.065 8.065 7.907 0.158 RESID 25 (K): N 118.468 118.468 118.220 0.248 RESID 25 (K): HA 3.876 3.876 4.051 -0.175 RESID 25 (K): CA 57.193 57.193 59.183 -1.990 RESID 25 (K): CB 30.344 30.344 32.392 -2.048 RESID 25 (K): H 7.987 7.987 8.284 -0.297 RESID 26 (A): N 122.161 122.161 122.487 -0.326 RESID 26 (A): HA 4.099 4.099 4.217 -0.118 RESID 26 (A): CA 52.471 52.471 54.731 -2.260 RESID 26 (A): CB 16.262 16.262 18.357 -2.095 RESID 26 (A): H 7.912 7.912 8.099 -0.187 RESID 27 (Y): N 117.724 117.724 120.458 -2.734 RESID 27 (Y): HA 3.802 3.802 4.012 -0.210 RESID 27 (Y): CA 58.801 58.801 61.313 -2.512 RESID 27 (Y): CB 36.304 36.304 38.230 -1.926 RESID 27 (Y): H 8.380 8.380 8.446 -0.066 RESID 28 (R): N 117.279 117.279 117.902 -0.623 RESID 28 (R): HA 3.474 3.474 3.571 -0.097 RESID 28 (R): CA 56.617 56.617 60.055 -3.438 RESID 28 (R): CB 27.058 27.058 30.008 -2.950 RESID 28 (R): H 8.241 8.241 8.540 -0.299 RESID 29 (K): N 117.208 117.208 118.522 -1.314 RESID 29 (K): HA 3.899 3.899 3.980 -0.081 RESID 29 (K): CA 56.736 56.736 58.884 -2.148 RESID 29 (K): CB 29.937 29.937 31.815 -1.878 RESID 29 (K): H 7.435 7.435 7.580 -0.145 RESID 30 (L): N 119.982 119.982 120.746 -0.764 RESID 30 (L): HA 4.000 4.000 4.003 -0.003 RESID 30 (L): CA 54.748 54.748 57.006 -2.258 RESID 30 (L): CB 39.846 39.846 41.731 -1.885 RESID 30 (L): H 7.693 7.693 7.412 0.281 RESID 31 (A): N 122.483 122.483 121.297 1.186 RESID 31 (A): HA 3.821 3.821 3.313 0.508 RESID 31 (A): CA 52.359 52.359 54.853 -2.494 RESID 31 (A): CB 14.583 14.583 18.150 -3.567 RESID 31 (A): H 8.858 8.858 8.086 0.772 RESID 32 (L): N 115.222 115.222 116.123 -0.901 RESID 32 (L): HA 3.980 3.980 4.022 -0.042 RESID 32 (L): CA 54.233 54.233 56.716 -2.483 RESID 32 (L): CB 39.599 39.599 41.601 -2.002 RESID 32 (L): H 7.094 7.094 7.818 -0.724 RESID 33 (K): N 116.981 116.981 120.676 -3.695 RESID 33 (K): HA 3.900 3.900 3.938 -0.038 RESID 33 (K): CA 55.142 55.142 58.701 -3.559 RESID 33 (K): CB 30.916 30.916 32.301 -1.385 RESID 33 (K): H 7.060 7.060 7.454 -0.394 RESID 34 (Y): N 114.312 114.312 113.691 0.621 RESID 34 (Y): HA 4.612 4.612 4.602 0.010 RESID 34 (Y): CA 54.242 54.242 57.078 -2.836 RESID 34 (Y): CB 37.084 37.084 37.365 -0.281 RESID 34 (Y): H 7.597 7.597 7.760 -0.163 RESID 35 (H): N 120.482 120.482 122.314 -1.832 RESID 35 (H): HA 3.885 3.885 4.902 -1.017 RESID 35 (H): CA 52.948 52.948 56.915 -3.967 RESID 35 (H): CB 27.909 27.909 31.909 -4.000 RESID 35 (H): H 7.975 7.975 7.133 0.842 RESID 36 (P): HA 4.117 4.117 4.352 -0.235 RESID 36 (P): CA 61.891 61.891 65.034 -3.143 RESID 36 (P): CB 29.520 29.520 31.900 -2.380 RESID 37 (D): N 118.527 118.527 118.749 -0.222 RESID 37 (D): HA 4.348 4.348 4.424 -0.076 RESID 37 (D): CA 53.106 53.106 56.752 -3.646 RESID 37 (D): CB 37.719 37.719 40.902 -3.183 RESID 37 (D): H 9.770 9.770 8.545 1.225 RESID 38 (K): N 117.586 117.586 116.210 1.376 RESID 38 (K): HA 4.283 4.283 4.473 -0.190 RESID 38 (K): CA 53.226 53.226 55.591 -2.365 RESID 38 (K): CB 31.080 31.080 34.358 -3.278 RESID 38 (K): H 7.791 7.791 7.614 0.177 RESID 39 (N): N 116.510 116.510 118.486 -1.976 RESID 39 (N): HA 5.010 5.010 5.194 -0.184 RESID 39 (N): CA 47.845 47.845 51.166 -3.321 RESID 39 (N): CB 36.745 36.745 39.327 -2.582 RESID 39 (N): H 7.916 7.916 7.874 0.042 RESID 40 (P): HA 4.426 4.426 4.309 0.117 RESID 40 (P): CA 61.798 61.798 64.725 -2.927 RESID 40 (P): CB 29.565 29.565 31.806 -2.241 RESID 41 (N): N 115.783 115.783 117.057 -1.274 RESID 41 (N): HA 4.729 4.729 4.558 0.171 RESID 41 (N): CA 52.062 52.062 55.318 -3.256 RESID 41 (N): CB 36.392 36.392 38.364 -1.972 RESID 41 (N): H 8.391 8.391 8.762 -0.371 RESID 42 (E): N 119.335 119.335 117.196 2.139 RESID 42 (E): HA 4.698 4.698 4.648 0.050 RESID 42 (E): CA 53.495 53.495 55.471 -1.976 RESID 42 (E): CB 26.836 26.836 30.870 -4.034 RESID 42 (E): H 7.580 7.580 8.107 -0.527 RESID 43 (G): N 107.551 107.551 108.796 -1.245 RESID 43 (G): CA 45.288 45.288 47.231 -1.943 RESID 43 (G): H 8.109 8.109 7.704 0.405 RESID 44 (E): N 121.709 121.709 120.413 1.296 RESID 44 (E): HA 4.051 4.051 4.211 -0.160 RESID 44 (E): CA 56.566 56.566 58.398 -1.832 RESID 44 (E): CB 26.360 26.360 28.973 -2.613 RESID 44 (E): H 8.443 8.443 8.519 -0.076 RESID 45 (K): N 120.647 120.647 121.018 -0.371 RESID 45 (K): HA 3.914 3.914 3.955 -0.041 RESID 45 (K): CA 55.930 55.930 59.044 -3.114 RESID 45 (K): CB 29.047 29.047 31.997 -2.950 RESID 45 (K): H 7.839 7.839 7.734 0.105 RESID 46 (F): N 118.569 118.569 118.862 -0.293 RESID 46 (F): HA 3.994 3.994 4.130 -0.136 RESID 46 (F): CA 59.107 59.107 61.234 -2.127 RESID 46 (F): CB 36.084 36.084 38.971 -2.886 RESID 46 (F): H 8.346 8.346 7.808 0.538 RESID 47 (K): N 120.958 120.958 119.446 1.512 RESID 47 (K): HA 3.811 3.811 4.027 -0.216 RESID 47 (K): CA 57.143 57.143 59.803 -2.660 RESID 47 (K): CB 29.440 29.440 32.175 -2.735 RESID 47 (K): H 8.091 8.091 7.906 0.185 RESID 48 (Q): N 118.516 118.516 117.719 0.797 RESID 48 (Q): HA 3.986 3.986 4.093 -0.107 RESID 48 (Q): CA 56.373 56.373 58.981 -2.608 RESID 48 (Q): CB 25.927 25.927 28.664 -2.737 RESID 48 (Q): H 7.596 7.596 7.800 -0.204 RESID 49 (I): N 118.711 118.711 119.917 -1.206 RESID 49 (I): HA 3.528 3.528 3.708 -0.180 RESID 49 (I): CA 62.328 62.328 65.336 -3.008 RESID 49 (I): CB 35.884 35.884 37.393 -1.509 RESID 49 (I): H 7.939 7.939 8.003 -0.064 RESID 50 (S): N 116.047 116.047 116.568 -0.521 RESID 50 (S): HA 3.922 3.922 4.228 -0.306 RESID 50 (S): CA 59.491 59.491 61.598 -2.107 RESID 50 (S): CB 59.808 59.808 62.313 -2.505 RESID 50 (S): H 8.020 8.020 8.513 -0.493 RESID 51 (Q): N 122.129 122.129 121.989 0.140 RESID 51 (Q): HA 3.777 3.777 3.870 -0.093 RESID 51 (Q): CA 55.978 55.978 58.838 -2.860 RESID 51 (Q): CB 25.891 25.891 28.558 -2.667 RESID 51 (Q): H 7.923 7.923 8.258 -0.336 RESID 52 (A): N 119.308 119.308 122.091 -2.783 RESID 52 (A): HA 2.614 2.614 3.060 -0.446 RESID 52 (A): CA 51.441 51.441 54.778 -3.337 RESID 52 (A): CB 15.853 15.853 18.372 -2.519 RESID 52 (A): H 7.321 7.321 7.910 -0.589 RESID 53 (Y): N 115.555 115.555 119.322 -3.767 RESID 53 (Y): HA 3.610 3.610 3.961 -0.351 RESID 53 (Y): CA 59.020 59.020 60.927 -1.907 RESID 53 (Y): CB 36.715 36.715 38.374 -1.659 RESID 53 (Y): H 7.986 7.986 8.523 -0.537 RESID 54 (E): N 121.368 121.368 120.474 0.894 RESID 54 (E): HA 3.324 3.324 3.948 -0.624 RESID 54 (E): CA 56.871 56.871 58.475 -1.604 RESID 54 (E): CB 26.479 26.479 28.774 -2.295 RESID 54 (E): H 8.151 8.151 7.875 0.276 RESID 55 (V): N 115.901 115.901 118.749 -2.848 RESID 55 (V): HA 3.358 3.358 3.571 -0.213 RESID 55 (V): CA 63.088 63.088 65.933 -2.845 RESID 55 (V): CB 29.367 29.367 31.565 -2.198 RESID 55 (V): H 6.804 6.804 7.005 -0.201 RESID 56 (L): N 111.319 111.319 116.047 -4.728 RESID 56 (L): HA 3.551 3.551 3.878 -0.327 RESID 56 (L): CA 53.895 53.895 55.882 -1.987 RESID 56 (L): CB 40.086 40.086 41.284 -1.198 RESID 56 (L): H 7.419 7.419 6.988 0.431 RESID 57 (S): N 108.463 108.463 113.289 -4.826 RESID 57 (S): HA 4.028 4.028 3.858 0.170 RESID 57 (S): CA 56.549 56.549 60.490 -3.941 RESID 57 (S): CB 60.356 60.356 63.392 -3.036 RESID 57 (S): H 7.688 7.688 7.226 0.462 RESID 58 (D): N 124.374 124.374 120.468 3.906 RESID 58 (D): HA 4.650 4.650 4.648 0.002 RESID 58 (D): CA 49.698 49.698 53.565 -3.867 RESID 58 (D): CB 40.799 40.799 42.759 -1.960 RESID 58 (D): H 6.864 6.864 7.428 -0.564 RESID 59 (A): N 127.320 127.320 128.504 -1.184 RESID 59 (A): HA 3.832 3.832 4.034 -0.202 RESID 59 (A): CA 53.276 53.276 55.416 -2.140 RESID 59 (A): CB 16.084 16.084 18.910 -2.825 RESID 59 (A): H 8.701 8.701 8.687 0.014 RESID 60 (K): N 117.035 117.035 117.673 -0.638 RESID 60 (K): HA 4.153 4.153 4.104 0.049 RESID 60 (K): CA 55.928 55.928 59.307 -3.379 RESID 60 (K): CB 29.180 29.180 32.075 -2.895 RESID 60 (K): H 7.929 7.929 8.171 -0.242 RESID 61 (K): N 121.368 121.368 120.030 1.338 RESID 61 (K): HA 3.940 3.940 3.993 -0.053 RESID 61 (K): CA 57.395 57.395 59.812 -2.417 RESID 61 (K): CB 30.091 30.091 32.329 -2.238 RESID 61 (K): H 8.199 8.199 7.766 0.433 RESID 62 (R): N 122.685 122.685 120.326 2.359 RESID 62 (R): HA 3.654 3.654 3.986 -0.332 RESID 62 (R): CA 57.517 57.517 59.611 -2.094 RESID 62 (R): CB 27.137 27.137 29.986 -2.849 RESID 62 (R): H 9.319 9.319 8.286 1.033 RESID 63 (E): N 118.399 118.399 118.938 -0.539 RESID 63 (E): HA 4.081 4.081 4.045 0.036 RESID 63 (E): CA 56.801 56.801 59.922 -3.121 RESID 63 (E): CB 27.009 27.009 29.371 -2.362 RESID 63 (E): H 7.560 7.560 8.421 -0.861 RESID 64 (L): N 118.074 118.074 119.274 -1.200 RESID 64 (L): HA 3.991 3.991 4.129 -0.138 RESID 64 (L): CA 55.055 55.055 56.922 -1.867 RESID 64 (L): CB 39.225 39.225 41.449 -2.224 RESID 64 (L): H 7.415 7.415 7.676 -0.262 RESID 65 (Y): N 122.761 122.761 121.553 1.208 RESID 65 (Y): HA 4.079 4.079 4.156 -0.077 RESID 65 (Y): CA 58.905 58.905 61.955 -3.050 RESID 65 (Y): CB 36.148 36.148 38.389 -2.241 RESID 65 (Y): H 8.382 8.382 8.581 -0.199 RESID 66 (D): N 120.746 120.746 119.540 1.206 RESID 66 (D): HA 4.412 4.412 4.391 0.021 RESID 66 (D): CA 53.927 53.927 56.635 -2.708 RESID 66 (D): CB 37.777 37.777 41.027 -3.250 RESID 66 (D): H 9.010 9.010 8.551 0.459 RESID 67 (K): N 117.724 117.724 116.061 1.663 RESID 67 (K): HA 4.198 4.198 4.458 -0.260 RESID 67 (K): CA 54.612 54.612 55.917 -1.305 RESID 67 (K): CB 30.362 30.362 32.620 -2.258 RESID 67 (K): H 7.640 7.640 7.467 0.173 RESID 68 (G): N 107.203 107.203 108.198 -0.995 RESID 68 (G): CA 43.056 43.056 45.242 -2.186 RESID 68 (G): H 7.733 7.733 8.037 -0.304 RESID 69 (G): N 108.442 108.442 109.308 -0.866 RESID 69 (G): CA 42.278 42.278 45.455 -3.177 RESID 69 (G): H 8.229 8.229 8.257 -0.028 RESID 70 (E): N 120.450 120.450 118.629 1.821 RESID 70 (E): HA 4.209 4.209 4.621 -0.412 RESID 70 (E): CA 53.932 53.932 55.968 -2.036 RESID 70 (E): CB 27.803 27.803 29.876 -2.073 RESID 70 (E): H 8.100 8.100 8.511 -0.411 N HA C CA CB H RESID 3 (V): -1.223 -0.477 ----- -2.894 -2.671 0.030 RESID 4 (K): 0.406 -0.246 ----- -2.692 -3.217 -0.227 RESID 5 (E): 2.809 -0.322 ----- -2.426 -1.898 0.414 RESID 6 (T): -1.238 -0.012 ----- -2.058 -3.177 0.633 RESID 7 (T): 0.517 0.529 ----- -2.326 -9.709 0.283 RESID 8 (Y): -3.328 0.054 ----- -5.212 -3.013 -0.269 RESID 9 (Y): -3.523 -0.452 ----- -3.457 -3.640 -0.720 RESID 10 (D): 0.572 -0.203 ----- -1.712 -2.423 -0.186 RESID 11 (V): -1.123 -0.189 ----- -2.759 -2.947 0.377 RESID 12 (L): -0.945 -0.031 ----- -2.894 -0.968 -0.960 RESID 13 (G): 1.288 ----- ----- -1.856 ----- 0.262 RESID 14 (V): -6.769 0.285 ----- -3.778 -2.129 -0.039 RESID 15 (K): -5.372 0.053 ----- -3.237 1.658 -0.138 RESID 16 (P): ----- -0.780 ----- -3.699 -2.377 ----- RESID 17 (N): -5.442 0.059 ----- -2.863 -2.698 -1.071 RESID 18 (A): 1.210 -0.397 ----- -0.534 -4.269 0.483 RESID 19 (T): -1.607 0.048 ----- -3.080 -1.517 0.491 RESID 20 (Q): -0.711 -0.010 ----- -3.339 -3.129 0.122 RESID 21 (E): 0.211 -0.104 ----- -2.252 -2.688 -0.256 RESID 22 (E): -0.162 -0.171 ----- -2.433 -2.085 -0.226 RESID 23 (L): 0.334 -0.086 ----- -2.596 -2.012 0.612 RESID 24 (K): -0.425 0.031 ----- -2.679 -2.341 0.158 RESID 25 (K): 0.248 -0.175 ----- -1.990 -2.048 -0.297 RESID 26 (A): -0.326 -0.118 ----- -2.260 -2.095 -0.187 RESID 27 (Y): -2.734 -0.210 ----- -2.512 -1.926 -0.066 RESID 28 (R): -0.623 -0.097 ----- -3.438 -2.950 -0.299 RESID 29 (K): -1.314 -0.081 ----- -2.148 -1.878 -0.145 RESID 30 (L): -0.764 -0.003 ----- -2.258 -1.885 0.281 RESID 31 (A): 1.186 0.508 ----- -2.494 -3.567 0.772 RESID 32 (L): -0.901 -0.042 ----- -2.483 -2.002 -0.724 RESID 33 (K): -3.695 -0.038 ----- -3.559 -1.385 -0.394 RESID 34 (Y): 0.621 0.010 ----- -2.836 -0.281 -0.163 RESID 35 (H): -1.832 -1.017 ----- -3.967 -4.000 0.842 RESID 36 (P): ----- -0.235 ----- -3.143 -2.380 ----- RESID 37 (D): -0.222 -0.076 ----- -3.646 -3.183 1.225 RESID 38 (K): 1.376 -0.190 ----- -2.365 -3.278 0.177 RESID 39 (N): -1.976 -0.184 ----- -3.321 -2.582 0.042 RESID 40 (P): ----- 0.117 ----- -2.927 -2.241 ----- RESID 41 (N): -1.274 0.171 ----- -3.256 -1.972 -0.371 RESID 42 (E): 2.139 0.050 ----- -1.976 -4.034 -0.527 RESID 43 (G): -1.245 ----- ----- -1.943 ----- 0.405 RESID 44 (E): 1.296 -0.160 ----- -1.832 -2.613 -0.076 RESID 45 (K): -0.371 -0.041 ----- -3.114 -2.950 0.105 RESID 46 (F): -0.293 -0.136 ----- -2.127 -2.886 0.538 RESID 47 (K): 1.512 -0.216 ----- -2.660 -2.735 0.185 RESID 48 (Q): 0.797 -0.107 ----- -2.608 -2.737 -0.204 RESID 49 (I): -1.206 -0.180 ----- -3.008 -1.509 -0.064 RESID 50 (S): -0.521 -0.306 ----- -2.107 -2.505 -0.493 RESID 51 (Q): 0.140 -0.093 ----- -2.860 -2.667 -0.336 RESID 52 (A): -2.783 -0.446 ----- -3.337 -2.519 -0.589 RESID 53 (Y): -3.767 -0.351 ----- -1.907 -1.659 -0.537 RESID 54 (E): 0.894 -0.624 ----- -1.604 -2.295 0.276 RESID 55 (V): -2.848 -0.213 ----- -2.845 -2.198 -0.201 RESID 56 (L): -4.728 -0.327 ----- -1.987 -1.198 0.431 RESID 57 (S): -4.826 0.170 ----- -3.941 -3.036 0.462 RESID 58 (D): 3.906 0.002 ----- -3.867 -1.960 -0.564 RESID 59 (A): -1.184 -0.202 ----- -2.140 -2.825 0.014 RESID 60 (K): -0.638 0.049 ----- -3.379 -2.895 -0.242 RESID 61 (K): 1.338 -0.053 ----- -2.417 -2.238 0.433 RESID 62 (R): 2.359 -0.332 ----- -2.094 -2.849 1.033 RESID 63 (E): -0.539 0.036 ----- -3.121 -2.362 -0.861 RESID 64 (L): -1.200 -0.138 ----- -1.867 -2.224 -0.262 RESID 65 (Y): 1.208 -0.077 ----- -3.050 -2.241 -0.199 RESID 66 (D): 1.206 0.021 ----- -2.708 -3.250 0.459 RESID 67 (K): 1.663 -0.260 ----- -1.305 -2.258 0.173 RESID 68 (G): -0.995 ----- ----- -2.186 ----- -0.304 RESID 69 (G): -0.866 ----- ----- -3.177 ----- -0.028 RESID 70 (E): 1.821 -0.412 ----- -2.036 -2.073 -0.411 DATA CS_STAT_INFO N RMS: 2.178 ppm Count: 66 Average Difference: 0.692 +/- 2.081 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 65 Average Difference: 0.134 +/- 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: 2.777 ppm Count: 69 Average Difference: 2.678 +/- 0.740 ppm DATA CS_STAT_INFO CB RMS: 2.834 ppm Count: 65 Average Difference: 2.541 +/- 1.264 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 66 Average Difference: 0.013 +/- 0.463 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (M): N 121.418 121.418 122.404 -0.986 RESID 2 (M): HA 4.407 4.407 4.476 -0.069 RESID 2 (M): CA 53.075 53.075 54.288 -1.214 RESID 2 (M): CB 30.729 30.729 31.553 -0.824 RESID 2 (M): H 8.153 8.153 8.489 -0.336 RESID 3 (V): N 121.368 121.368 118.705 2.663 RESID 3 (V): HA 4.084 4.084 4.114 -0.030 RESID 3 (V): CA 59.255 59.255 62.964 -3.708 RESID 3 (V): CB 30.362 30.362 32.121 -1.759 RESID 3 (V): H 8.154 8.154 7.611 0.543 RESID 4 (K): N 126.046 126.046 125.825 0.221 RESID 4 (K): HA 4.166 4.166 4.600 -0.434 RESID 4 (K): CA 53.906 53.906 56.322 -2.416 RESID 4 (K): CB 30.454 30.454 32.995 -2.541 RESID 4 (K): H 8.350 8.350 8.726 -0.376 RESID 5 (E): N 122.437 122.437 119.293 3.144 RESID 5 (E): HA 4.327 4.327 4.454 -0.127 RESID 5 (E): CA 53.477 53.477 56.227 -2.750 RESID 5 (E): CB 28.171 28.171 29.822 -1.651 RESID 5 (E): H 8.515 8.515 8.037 0.478 RESID 6 (T): N 114.535 114.535 115.959 -1.424 RESID 6 (T): HA 4.543 4.543 4.475 0.068 RESID 6 (T): CA 59.305 59.305 61.711 -2.406 RESID 6 (T): CB 67.029 67.029 69.530 -2.501 RESID 6 (T): H 8.374 8.374 7.533 0.841 RESID 7 (T): N 117.101 117.101 116.761 0.340 RESID 7 (T): HA 4.544 4.544 4.120 0.424 RESID 7 (T): CA 59.246 59.246 61.340 -2.094 RESID 7 (T): CB 60.148 60.148 70.026 -9.878 RESID 7 (T): H 8.600 8.600 8.378 0.222 RESID 8 (Y): N 117.507 117.507 117.969 -0.462 RESID 8 (Y): HA 4.291 4.291 4.348 -0.057 RESID 8 (Y): CA 54.876 54.876 58.583 -3.707 RESID 8 (Y): CB 34.404 34.404 37.534 -3.130 RESID 8 (Y): H 8.270 8.270 8.695 -0.425 RESID 9 (Y): N 115.054 115.054 115.926 -0.872 RESID 9 (Y): HA 3.760 3.760 4.399 -0.639 RESID 9 (Y): CA 58.792 58.792 60.376 -1.584 RESID 9 (Y): CB 33.994 33.994 38.853 -4.859 RESID 9 (Y): H 7.026 7.026 8.013 -0.987 RESID 10 (D): N 119.619 119.619 121.215 -1.596 RESID 10 (D): HA 4.387 4.387 4.657 -0.270 RESID 10 (D): CA 54.822 54.822 57.248 -2.426 RESID 10 (D): CB 38.028 38.028 40.664 -2.636 RESID 10 (D): H 7.803 7.803 8.075 -0.272 RESID 11 (V): N 119.730 119.730 120.414 -0.684 RESID 11 (V): HA 3.617 3.617 3.826 -0.209 RESID 11 (V): CA 63.106 63.106 66.039 -2.933 RESID 11 (V): CB 29.054 29.054 32.045 -2.991 RESID 11 (V): H 8.068 8.068 7.654 0.414 RESID 12 (L): N 115.420 115.420 115.996 -0.576 RESID 12 (L): HA 4.265 4.265 4.576 -0.311 RESID 12 (L): CA 51.804 51.804 54.206 -2.402 RESID 12 (L): CB 40.361 40.361 41.971 -1.609 RESID 12 (L): H 6.822 6.822 7.842 -1.020 RESID 13 (G): N 108.195 108.195 107.093 1.102 RESID 13 (G): CA 43.828 43.828 45.777 -1.949 RESID 13 (G): H 7.877 7.877 8.017 -0.140 RESID 14 (V): N 110.659 110.659 116.930 -6.271 RESID 14 (V): HA 4.761 4.761 4.469 0.292 RESID 14 (V): CA 55.615 55.615 59.996 -4.381 RESID 14 (V): CB 32.437 32.437 33.586 -1.149 RESID 14 (V): H 7.802 7.802 7.455 0.347 RESID 15 (K): N 119.857 119.857 123.336 -3.479 RESID 15 (K): HA 4.484 4.484 4.376 0.108 RESID 15 (K): CA 51.224 51.224 54.330 -3.106 RESID 15 (K): CB 32.423 32.423 30.641 1.782 RESID 15 (K): H 8.325 8.325 8.533 -0.208 RESID 16 (P): HA 2.404 2.404 4.079 -1.675 RESID 16 (P): CA 60.642 60.642 64.391 -3.748 RESID 16 (P): CB 29.307 29.307 32.029 -2.722 RESID 17 (N): N 111.653 111.653 115.528 -3.875 RESID 17 (N): HA 4.514 4.514 4.502 0.012 RESID 17 (N): CA 48.781 48.781 52.634 -3.853 RESID 17 (N): CB 34.279 34.279 38.416 -4.137 RESID 17 (N): H 7.124 7.124 7.945 -0.821 RESID 18 (A): N 122.824 122.824 123.524 -0.700 RESID 18 (A): HA 4.317 4.317 4.803 -0.486 RESID 18 (A): CA 50.252 50.252 51.481 -1.229 RESID 18 (A): CB 16.680 16.680 20.067 -3.387 RESID 18 (A): H 7.639 7.639 7.147 0.492 RESID 19 (T): N 113.477 113.477 111.148 2.329 RESID 19 (T): HA 4.481 4.481 4.745 -0.264 RESID 19 (T): CA 57.927 57.927 59.938 -2.011 RESID 19 (T): CB 68.526 68.526 71.629 -3.103 RESID 19 (T): H 8.831 8.831 8.688 0.143 RESID 20 (Q): N 119.439 119.439 120.885 -1.446 RESID 20 (Q): HA 4.012 4.012 4.086 -0.074 RESID 20 (Q): CA 56.748 56.748 59.637 -2.889 RESID 20 (Q): CB 25.303 25.303 28.262 -2.959 RESID 20 (Q): H 9.015 9.015 8.905 0.110 RESID 21 (E): N 119.296 119.296 118.933 0.363 RESID 21 (E): HA 4.045 4.045 4.156 -0.111 RESID 21 (E): CA 57.062 57.062 59.258 -2.196 RESID 21 (E): CB 26.681 26.681 29.151 -2.470 RESID 21 (E): H 8.545 8.545 8.978 -0.433 RESID 22 (E): N 120.581 120.581 120.880 -0.299 RESID 22 (E): HA 3.893 3.893 4.129 -0.236 RESID 22 (E): CA 56.872 56.872 59.026 -2.154 RESID 22 (E): CB 27.504 27.504 29.540 -2.036 RESID 22 (E): H 7.769 7.769 7.569 0.200 RESID 23 (L): N 120.537 120.537 120.016 0.521 RESID 23 (L): HA 3.943 3.943 4.121 -0.178 RESID 23 (L): CA 55.901 55.901 58.370 -2.469 RESID 23 (L): CB 39.989 39.989 40.901 -0.912 RESID 23 (L): H 8.461 8.461 8.636 -0.175 RESID 24 (K): N 119.064 119.064 119.700 -0.636 RESID 24 (K): HA 3.985 3.985 4.125 -0.140 RESID 24 (K): CA 57.568 57.568 59.575 -2.007 RESID 24 (K): CB 30.049 30.049 32.320 -2.271 RESID 24 (K): H 8.065 8.065 7.787 0.278 RESID 25 (K): N 118.468 118.468 118.211 0.257 RESID 25 (K): HA 3.876 3.876 4.122 -0.246 RESID 25 (K): CA 57.193 57.193 59.038 -1.845 RESID 25 (K): CB 30.344 30.344 32.685 -2.341 RESID 25 (K): H 7.987 7.987 8.035 -0.048 RESID 26 (A): N 122.161 122.161 121.024 1.137 RESID 26 (A): HA 4.099 4.099 4.360 -0.261 RESID 26 (A): CA 52.471 52.471 54.290 -1.819 RESID 26 (A): CB 16.262 16.262 18.953 -2.691 RESID 26 (A): H 7.912 7.912 8.335 -0.423 RESID 27 (Y): N 117.724 117.724 121.065 -3.341 RESID 27 (Y): HA 3.802 3.802 4.070 -0.268 RESID 27 (Y): CA 58.801 58.801 61.755 -2.954 RESID 27 (Y): CB 36.304 36.304 38.468 -2.164 RESID 27 (Y): H 8.380 8.380 8.316 0.064 RESID 28 (R): N 117.279 117.279 117.752 -0.473 RESID 28 (R): HA 3.474 3.474 3.804 -0.330 RESID 28 (R): CA 56.617 56.617 59.668 -3.051 RESID 28 (R): CB 27.058 27.058 30.031 -2.973 RESID 28 (R): H 8.241 8.241 8.081 0.160 RESID 29 (K): N 117.208 117.208 119.152 -1.944 RESID 29 (K): HA 3.899 3.899 3.959 -0.060 RESID 29 (K): CA 56.736 56.736 59.069 -2.333 RESID 29 (K): CB 29.937 29.937 32.097 -2.160 RESID 29 (K): H 7.435 7.435 7.528 -0.093 RESID 30 (L): N 119.982 119.982 118.968 1.014 RESID 30 (L): HA 4.000 4.000 4.107 -0.107 RESID 30 (L): CA 54.748 54.748 56.865 -2.117 RESID 30 (L): CB 39.846 39.846 42.012 -2.166 RESID 30 (L): H 7.693 7.693 7.471 0.222 RESID 31 (A): N 122.483 122.483 121.466 1.017 RESID 31 (A): HA 3.821 3.821 3.529 0.292 RESID 31 (A): CA 52.359 52.359 54.675 -2.316 RESID 31 (A): CB 14.583 14.583 18.201 -3.618 RESID 31 (A): H 8.858 8.858 8.064 0.794 RESID 32 (L): N 115.222 115.222 114.248 0.974 RESID 32 (L): HA 3.980 3.980 4.003 -0.023 RESID 32 (L): CA 54.233 54.233 55.450 -1.217 RESID 32 (L): CB 39.599 39.599 42.050 -2.451 RESID 32 (L): H 7.094 7.094 7.391 -0.297 RESID 33 (K): N 116.981 116.981 118.887 -1.906 RESID 33 (K): HA 3.900 3.900 3.961 -0.061 RESID 33 (K): CA 55.142 55.142 57.550 -2.408 RESID 33 (K): CB 30.916 30.916 32.749 -1.833 RESID 33 (K): H 7.060 7.060 7.403 -0.343 RESID 34 (Y): N 114.312 114.312 115.990 -1.678 RESID 34 (Y): HA 4.612 4.612 4.278 0.334 RESID 34 (Y): CA 54.242 54.242 58.121 -3.879 RESID 34 (Y): CB 37.084 37.084 37.181 -0.097 RESID 34 (Y): H 7.597 7.597 7.552 0.045 RESID 35 (H): N 120.482 120.482 120.550 -0.068 RESID 35 (H): HA 3.885 3.885 4.581 -0.696 RESID 35 (H): CA 52.948 52.948 56.263 -3.315 RESID 35 (H): CB 27.909 27.909 31.742 -3.833 RESID 35 (H): H 7.975 7.975 7.815 0.160 RESID 36 (P): HA 4.117 4.117 4.364 -0.247 RESID 36 (P): CA 61.891 61.891 65.348 -3.457 RESID 36 (P): CB 29.520 29.520 31.957 -2.437 RESID 37 (D): N 118.527 118.527 118.182 0.345 RESID 37 (D): HA 4.348 4.348 4.416 -0.068 RESID 37 (D): CA 53.106 53.106 56.726 -3.620 RESID 37 (D): CB 37.719 37.719 40.765 -3.046 RESID 37 (D): H 9.770 9.770 8.688 1.082 RESID 38 (K): N 117.586 117.586 114.837 2.749 RESID 38 (K): HA 4.283 4.283 4.622 -0.339 RESID 38 (K): CA 53.226 53.226 54.868 -1.643 RESID 38 (K): CB 31.080 31.080 33.986 -2.906 RESID 38 (K): H 7.791 7.791 7.661 0.130 RESID 39 (N): N 116.510 116.510 117.870 -1.360 RESID 39 (N): HA 5.010 5.010 5.026 -0.016 RESID 39 (N): CA 47.845 47.845 51.745 -3.900 RESID 39 (N): CB 36.745 36.745 39.922 -3.177 RESID 39 (N): H 7.916 7.916 7.602 0.314 RESID 40 (P): HA 4.426 4.426 4.330 0.096 RESID 40 (P): CA 61.798 61.798 64.566 -2.768 RESID 40 (P): CB 29.565 29.565 31.785 -2.220 RESID 41 (N): N 115.783 115.783 116.912 -1.129 RESID 41 (N): HA 4.729 4.729 4.594 0.135 RESID 41 (N): CA 52.062 52.062 55.182 -3.120 RESID 41 (N): CB 36.392 36.392 38.310 -1.918 RESID 41 (N): H 8.391 8.391 8.700 -0.309 RESID 42 (E): N 119.335 119.335 117.341 1.994 RESID 42 (E): HA 4.698 4.698 4.676 0.022 RESID 42 (E): CA 53.495 53.495 55.590 -2.095 RESID 42 (E): CB 26.836 26.836 30.959 -4.123 RESID 42 (E): H 7.580 7.580 8.122 -0.542 RESID 43 (G): N 107.551 107.551 108.811 -1.260 RESID 43 (G): CA 45.288 45.288 47.472 -2.184 RESID 43 (G): H 8.109 8.109 7.650 0.459 RESID 44 (E): N 121.709 121.709 120.757 0.952 RESID 44 (E): HA 4.051 4.051 4.182 -0.131 RESID 44 (E): CA 56.566 56.566 58.294 -1.728 RESID 44 (E): CB 26.360 26.360 28.917 -2.557 RESID 44 (E): H 8.443 8.443 8.477 -0.034 RESID 45 (K): N 120.647 120.647 120.447 0.200 RESID 45 (K): HA 3.914 3.914 4.036 -0.122 RESID 45 (K): CA 55.930 55.930 58.781 -2.851 RESID 45 (K): CB 29.047 29.047 32.000 -2.953 RESID 45 (K): H 7.839 7.839 7.791 0.048 RESID 46 (F): N 118.569 118.569 119.949 -1.380 RESID 46 (F): HA 3.994 3.994 4.136 -0.142 RESID 46 (F): CA 59.107 59.107 59.514 -0.407 RESID 46 (F): CB 36.084 36.084 38.810 -2.726 RESID 46 (F): H 8.346 8.346 7.927 0.419 RESID 47 (K): N 120.958 120.958 119.187 1.771 RESID 47 (K): HA 3.811 3.811 3.980 -0.169 RESID 47 (K): CA 57.143 57.143 59.544 -2.401 RESID 47 (K): CB 29.440 29.440 32.178 -2.738 RESID 47 (K): H 8.091 8.091 8.054 0.037 RESID 48 (Q): N 118.516 118.516 118.357 0.159 RESID 48 (Q): HA 3.986 3.986 4.122 -0.136 RESID 48 (Q): CA 56.373 56.373 59.122 -2.749 RESID 48 (Q): CB 25.927 25.927 28.669 -2.742 RESID 48 (Q): H 7.596 7.596 7.686 -0.090 RESID 49 (I): N 118.711 118.711 120.005 -1.294 RESID 49 (I): HA 3.528 3.528 3.704 -0.176 RESID 49 (I): CA 62.328 62.328 65.462 -3.134 RESID 49 (I): CB 35.884 35.884 37.544 -1.660 RESID 49 (I): H 7.939 7.939 7.974 -0.035 RESID 50 (S): N 116.047 116.047 116.530 -0.483 RESID 50 (S): HA 3.922 3.922 4.156 -0.234 RESID 50 (S): CA 59.491 59.491 62.053 -2.562 RESID 50 (S): CB 59.808 59.808 62.639 -2.831 RESID 50 (S): H 8.020 8.020 8.402 -0.382 RESID 51 (Q): N 122.129 122.129 122.271 -0.142 RESID 51 (Q): HA 3.777 3.777 3.926 -0.149 RESID 51 (Q): CA 55.978 55.978 58.558 -2.580 RESID 51 (Q): CB 25.891 25.891 28.147 -2.256 RESID 51 (Q): H 7.923 7.923 8.293 -0.370 RESID 52 (A): N 119.308 119.308 121.580 -2.272 RESID 52 (A): HA 2.614 2.614 3.483 -0.869 RESID 52 (A): CA 51.441 51.441 54.640 -3.199 RESID 52 (A): CB 15.853 15.853 18.159 -2.306 RESID 52 (A): H 7.321 7.321 7.812 -0.491 RESID 53 (Y): N 115.555 115.555 119.718 -4.163 RESID 53 (Y): HA 3.610 3.610 4.002 -0.392 RESID 53 (Y): CA 59.020 59.020 61.485 -2.465 RESID 53 (Y): CB 36.715 36.715 38.464 -1.749 RESID 53 (Y): H 7.986 7.986 8.660 -0.674 RESID 54 (E): N 121.368 121.368 120.285 1.083 RESID 54 (E): HA 3.324 3.324 3.883 -0.559 RESID 54 (E): CA 56.871 56.871 59.130 -2.259 RESID 54 (E): CB 26.479 26.479 29.023 -2.544 RESID 54 (E): H 8.151 8.151 8.085 0.066 RESID 55 (V): N 115.901 115.901 119.835 -3.934 RESID 55 (V): HA 3.358 3.358 3.533 -0.175 RESID 55 (V): CA 63.088 63.088 65.801 -2.713 RESID 55 (V): CB 29.367 29.367 31.516 -2.149 RESID 55 (V): H 6.804 6.804 7.321 -0.517 RESID 56 (L): N 111.319 111.319 114.238 -2.919 RESID 56 (L): HA 3.551 3.551 4.112 -0.561 RESID 56 (L): CA 53.895 53.895 54.128 -0.233 RESID 56 (L): CB 40.086 40.086 41.433 -1.347 RESID 56 (L): H 7.419 7.419 7.103 0.316 RESID 57 (S): N 108.463 108.463 113.774 -5.311 RESID 57 (S): HA 4.028 4.028 4.010 0.018 RESID 57 (S): CA 56.549 56.549 60.794 -4.245 RESID 57 (S): CB 60.356 60.356 63.753 -3.397 RESID 57 (S): H 7.688 7.688 7.292 0.396 RESID 58 (D): N 124.374 124.374 119.500 4.874 RESID 58 (D): HA 4.650 4.650 4.738 -0.088 RESID 58 (D): CA 49.698 49.698 52.605 -2.907 RESID 58 (D): CB 40.799 40.799 43.354 -2.555 RESID 58 (D): H 6.864 6.864 7.301 -0.437 RESID 59 (A): N 127.320 127.320 128.643 -1.323 RESID 59 (A): HA 3.832 3.832 4.085 -0.253 RESID 59 (A): CA 53.276 53.276 54.905 -1.629 RESID 59 (A): CB 16.084 16.084 19.060 -2.976 RESID 59 (A): H 8.701 8.701 8.789 -0.088 RESID 60 (K): N 117.035 117.035 117.193 -0.158 RESID 60 (K): HA 4.153 4.153 4.252 -0.099 RESID 60 (K): CA 55.928 55.928 58.613 -2.685 RESID 60 (K): CB 29.180 29.180 32.509 -3.329 RESID 60 (K): H 7.929 7.929 8.851 -0.922 RESID 61 (K): N 121.368 121.368 120.359 1.009 RESID 61 (K): HA 3.940 3.940 3.951 -0.011 RESID 61 (K): CA 57.395 57.395 59.629 -2.234 RESID 61 (K): CB 30.091 30.091 32.393 -2.302 RESID 61 (K): H 8.199 8.199 7.684 0.515 RESID 62 (R): N 122.685 122.685 119.702 2.983 RESID 62 (R): HA 3.654 3.654 4.049 -0.395 RESID 62 (R): CA 57.517 57.517 59.569 -2.052 RESID 62 (R): CB 27.137 27.137 30.091 -2.954 RESID 62 (R): H 9.319 9.319 8.470 0.849 RESID 63 (E): N 118.399 118.399 119.259 -0.860 RESID 63 (E): HA 4.081 4.081 4.084 -0.003 RESID 63 (E): CA 56.801 56.801 59.451 -2.650 RESID 63 (E): CB 27.009 27.009 29.419 -2.410 RESID 63 (E): H 7.560 7.560 8.014 -0.454 RESID 64 (L): N 118.074 118.074 118.445 -0.371 RESID 64 (L): HA 3.991 3.991 4.205 -0.214 RESID 64 (L): CA 55.055 55.055 56.816 -1.761 RESID 64 (L): CB 39.225 39.225 41.519 -2.294 RESID 64 (L): H 7.415 7.415 7.556 -0.141 RESID 65 (Y): N 122.761 122.761 121.874 0.887 RESID 65 (Y): HA 4.079 4.079 3.976 0.103 RESID 65 (Y): CA 58.905 58.905 61.453 -2.548 RESID 65 (Y): CB 36.148 36.148 38.384 -2.236 RESID 65 (Y): H 8.382 8.382 8.069 0.313 RESID 66 (D): N 120.746 120.746 117.489 3.257 RESID 66 (D): HA 4.412 4.412 4.371 0.041 RESID 66 (D): CA 53.927 53.927 56.364 -2.437 RESID 66 (D): CB 37.777 37.777 41.223 -3.446 RESID 66 (D): H 9.010 9.010 8.417 0.593 RESID 67 (K): N 117.724 117.724 114.384 3.340 RESID 67 (K): HA 4.198 4.198 4.525 -0.327 RESID 67 (K): CA 54.612 54.612 56.250 -1.638 RESID 67 (K): CB 30.362 30.362 34.623 -4.261 RESID 67 (K): H 7.640 7.640 7.697 -0.057 RESID 68 (G): N 107.203 107.203 107.606 -0.403 RESID 68 (G): CA 43.056 43.056 45.109 -2.053 RESID 68 (G): H 7.733 7.733 8.462 -0.729 RESID 69 (G): N 108.442 108.442 109.755 -1.313 RESID 69 (G): CA 42.278 42.278 45.677 -3.399 RESID 69 (G): H 8.229 8.229 8.171 0.058 RESID 70 (E): N 120.450 120.450 119.699 0.751 RESID 70 (E): HA 4.209 4.209 4.660 -0.451 RESID 70 (E): CA 53.932 53.932 55.928 -1.996 RESID 70 (E): CB 27.803 27.803 29.851 -2.048 RESID 70 (E): H 8.100 8.100 8.504 -0.404 N HA C CA CB H RESID 3 (V): 2.663 -0.030 ----- -3.708 -1.759 0.543 RESID 4 (K): 0.221 -0.434 ----- -2.416 -2.541 -0.376 RESID 5 (E): 3.144 -0.127 ----- -2.750 -1.651 0.478 RESID 6 (T): -1.424 0.068 ----- -2.406 -2.501 0.841 RESID 7 (T): 0.340 0.424 ----- -2.094 -9.878 0.222 RESID 8 (Y): -0.462 -0.057 ----- -3.707 -3.130 -0.425 RESID 9 (Y): -0.872 -0.639 ----- -1.584 -4.859 -0.987 RESID 10 (D): -1.596 -0.270 ----- -2.426 -2.636 -0.272 RESID 11 (V): -0.684 -0.209 ----- -2.933 -2.991 0.414 RESID 12 (L): -0.576 -0.311 ----- -2.402 -1.609 -1.020 RESID 13 (G): 1.102 ----- ----- -1.949 ----- -0.140 RESID 14 (V): -6.271 0.292 ----- -4.381 -1.149 0.347 RESID 15 (K): -3.479 0.108 ----- -3.106 1.782 -0.208 RESID 16 (P): ----- -1.675 ----- -3.748 -2.722 ----- RESID 17 (N): -3.875 0.012 ----- -3.853 -4.137 -0.821 RESID 18 (A): -0.700 -0.486 ----- -1.229 -3.387 0.492 RESID 19 (T): 2.329 -0.264 ----- -2.011 -3.103 0.143 RESID 20 (Q): -1.446 -0.074 ----- -2.889 -2.959 0.110 RESID 21 (E): 0.363 -0.111 ----- -2.196 -2.470 -0.433 RESID 22 (E): -0.299 -0.236 ----- -2.154 -2.036 0.200 RESID 23 (L): 0.521 -0.178 ----- -2.469 -0.912 -0.175 RESID 24 (K): -0.636 -0.140 ----- -2.007 -2.271 0.278 RESID 25 (K): 0.257 -0.246 ----- -1.845 -2.341 -0.048 RESID 26 (A): 1.137 -0.261 ----- -1.819 -2.691 -0.423 RESID 27 (Y): -3.341 -0.268 ----- -2.954 -2.164 0.064 RESID 28 (R): -0.473 -0.330 ----- -3.051 -2.973 0.160 RESID 29 (K): -1.944 -0.060 ----- -2.333 -2.160 -0.093 RESID 30 (L): 1.014 -0.107 ----- -2.117 -2.166 0.222 RESID 31 (A): 1.017 0.292 ----- -2.316 -3.618 0.794 RESID 32 (L): 0.974 -0.023 ----- -1.217 -2.451 -0.297 RESID 33 (K): -1.906 -0.061 ----- -2.408 -1.833 -0.343 RESID 34 (Y): -1.678 0.334 ----- -3.879 -0.097 0.045 RESID 35 (H): -0.068 -0.696 ----- -3.315 -3.833 0.160 RESID 36 (P): ----- -0.247 ----- -3.457 -2.437 ----- RESID 37 (D): 0.345 -0.068 ----- -3.620 -3.046 1.082 RESID 38 (K): 2.749 -0.339 ----- -1.643 -2.906 0.130 RESID 39 (N): -1.360 -0.016 ----- -3.900 -3.177 0.314 RESID 40 (P): ----- 0.096 ----- -2.768 -2.220 ----- RESID 41 (N): -1.129 0.135 ----- -3.120 -1.918 -0.309 RESID 42 (E): 1.994 0.022 ----- -2.095 -4.123 -0.542 RESID 43 (G): -1.260 ----- ----- -2.184 ----- 0.459 RESID 44 (E): 0.952 -0.131 ----- -1.728 -2.557 -0.034 RESID 45 (K): 0.200 -0.122 ----- -2.851 -2.953 0.048 RESID 46 (F): -1.380 -0.142 ----- -0.407 -2.726 0.419 RESID 47 (K): 1.771 -0.169 ----- -2.401 -2.738 0.037 RESID 48 (Q): 0.159 -0.136 ----- -2.749 -2.742 -0.090 RESID 49 (I): -1.294 -0.176 ----- -3.134 -1.660 -0.035 RESID 50 (S): -0.483 -0.234 ----- -2.562 -2.831 -0.382 RESID 51 (Q): -0.142 -0.149 ----- -2.580 -2.256 -0.370 RESID 52 (A): -2.272 -0.869 ----- -3.199 -2.306 -0.491 RESID 53 (Y): -4.163 -0.392 ----- -2.465 -1.749 -0.674 RESID 54 (E): 1.083 -0.559 ----- -2.259 -2.544 0.066 RESID 55 (V): -3.934 -0.175 ----- -2.713 -2.149 -0.517 RESID 56 (L): -2.919 -0.561 ----- -0.233 -1.347 0.316 RESID 57 (S): -5.311 0.018 ----- -4.245 -3.397 0.396 RESID 58 (D): 4.874 -0.088 ----- -2.907 -2.555 -0.437 RESID 59 (A): -1.323 -0.253 ----- -1.629 -2.976 -0.088 RESID 60 (K): -0.158 -0.099 ----- -2.685 -3.329 -0.922 RESID 61 (K): 1.009 -0.011 ----- -2.234 -2.302 0.515 RESID 62 (R): 2.983 -0.395 ----- -2.052 -2.954 0.849 RESID 63 (E): -0.860 -0.003 ----- -2.650 -2.410 -0.454 RESID 64 (L): -0.371 -0.214 ----- -1.761 -2.294 -0.141 RESID 65 (Y): 0.887 0.103 ----- -2.548 -2.236 0.313 RESID 66 (D): 3.257 0.041 ----- -2.437 -3.446 0.593 RESID 67 (K): 3.340 -0.327 ----- -1.638 -4.261 -0.057 RESID 68 (G): -0.403 ----- ----- -2.053 ----- -0.729 RESID 69 (G): -1.313 ----- ----- -3.399 ----- 0.058 RESID 70 (E): 0.751 -0.451 ----- -1.996 -2.048 -0.404 DATA CS_STAT_INFO N RMS: 2.091 ppm Count: 66 Average Difference: 0.324 +/- 2.081 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 65 Average Difference: 0.181 +/- 0.302 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: 2.638 ppm Count: 69 Average Difference: 2.510 +/- 0.818 ppm DATA CS_STAT_INFO CB RMS: 2.917 ppm Count: 65 Average Difference: 2.595 +/- 1.343 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 66 Average Difference: 0.030 +/- 0.456 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (M): N 121.418 121.418 121.101 0.317 RESID 2 (M): HA 4.407 4.407 4.833 -0.426 RESID 2 (M): CA 53.075 53.075 55.050 -1.975 RESID 2 (M): CB 30.729 30.729 31.349 -0.620 RESID 2 (M): H 8.153 8.153 8.332 -0.178 RESID 3 (V): N 121.368 121.368 124.886 -3.518 RESID 3 (V): HA 4.084 4.084 4.326 -0.242 RESID 3 (V): CA 59.255 59.255 62.382 -3.127 RESID 3 (V): CB 30.362 30.362 34.234 -3.872 RESID 3 (V): H 8.154 8.154 7.874 0.280 RESID 4 (K): N 126.046 126.046 127.194 -1.148 RESID 4 (K): HA 4.166 4.166 4.676 -0.510 RESID 4 (K): CA 53.906 53.906 56.403 -2.497 RESID 4 (K): CB 30.454 30.454 33.034 -2.580 RESID 4 (K): H 8.350 8.350 8.417 -0.067 RESID 5 (E): N 122.437 122.437 119.060 3.377 RESID 5 (E): HA 4.327 4.327 4.457 -0.130 RESID 5 (E): CA 53.477 53.477 56.113 -2.636 RESID 5 (E): CB 28.171 28.171 29.941 -1.770 RESID 5 (E): H 8.515 8.515 8.147 0.368 RESID 6 (T): N 114.535 114.535 115.505 -0.970 RESID 6 (T): HA 4.543 4.543 4.500 0.043 RESID 6 (T): CA 59.305 59.305 62.184 -2.879 RESID 6 (T): CB 67.029 67.029 69.394 -2.365 RESID 6 (T): H 8.374 8.374 7.791 0.583 RESID 7 (T): N 117.101 117.101 115.461 1.640 RESID 7 (T): HA 4.544 4.544 4.137 0.407 RESID 7 (T): CA 59.246 59.246 61.364 -2.118 RESID 7 (T): CB 60.148 60.148 70.169 -10.021 RESID 7 (T): H 8.600 8.600 8.351 0.249 RESID 8 (Y): N 117.507 117.507 120.722 -3.215 RESID 8 (Y): HA 4.291 4.291 4.291 -0.000 RESID 8 (Y): CA 54.876 54.876 60.689 -5.813 RESID 8 (Y): CB 34.404 34.404 37.730 -3.326 RESID 8 (Y): H 8.270 8.270 8.612 -0.342 RESID 9 (Y): N 115.054 115.054 118.031 -2.977 RESID 9 (Y): HA 3.760 3.760 4.210 -0.450 RESID 9 (Y): CA 58.792 58.792 62.891 -4.099 RESID 9 (Y): CB 33.994 33.994 37.917 -3.923 RESID 9 (Y): H 7.026 7.026 8.038 -1.012 RESID 10 (D): N 119.619 119.619 119.179 0.440 RESID 10 (D): HA 4.387 4.387 4.735 -0.348 RESID 10 (D): CA 54.822 54.822 56.854 -2.032 RESID 10 (D): CB 38.028 38.028 40.886 -2.858 RESID 10 (D): H 7.803 7.803 7.913 -0.110 RESID 11 (V): N 119.730 119.730 120.236 -0.506 RESID 11 (V): HA 3.617 3.617 3.755 -0.138 RESID 11 (V): CA 63.106 63.106 66.096 -2.990 RESID 11 (V): CB 29.054 29.054 32.074 -3.020 RESID 11 (V): H 8.068 8.068 7.621 0.447 RESID 12 (L): N 115.420 115.420 116.716 -1.296 RESID 12 (L): HA 4.265 4.265 4.317 -0.052 RESID 12 (L): CA 51.804 51.804 54.964 -3.160 RESID 12 (L): CB 40.361 40.361 41.206 -0.845 RESID 12 (L): H 6.822 6.822 7.789 -0.967 RESID 13 (G): N 108.195 108.195 106.423 1.772 RESID 13 (G): CA 43.828 43.828 45.515 -1.687 RESID 13 (G): H 7.877 7.877 7.763 0.115 RESID 14 (V): N 110.659 110.659 114.338 -3.679 RESID 14 (V): HA 4.761 4.761 4.626 0.135 RESID 14 (V): CA 55.615 55.615 59.875 -4.260 RESID 14 (V): CB 32.437 32.437 34.466 -2.029 RESID 14 (V): H 7.802 7.802 7.802 0.000 RESID 15 (K): N 119.857 119.857 121.725 -1.868 RESID 15 (K): HA 4.484 4.484 4.358 0.126 RESID 15 (K): CA 51.224 51.224 54.536 -3.312 RESID 15 (K): CB 32.423 32.423 30.866 1.557 RESID 15 (K): H 8.325 8.325 8.664 -0.339 RESID 16 (P): HA 2.404 2.404 3.464 -1.060 RESID 16 (P): CA 60.642 60.642 63.940 -3.298 RESID 16 (P): CB 29.307 29.307 31.856 -2.549 RESID 17 (N): N 111.653 111.653 114.976 -3.323 RESID 17 (N): HA 4.514 4.514 4.458 0.056 RESID 17 (N): CA 48.781 48.781 52.129 -3.348 RESID 17 (N): CB 34.279 34.279 38.678 -4.399 RESID 17 (N): H 7.124 7.124 7.812 -0.688 RESID 18 (A): N 122.824 122.824 122.412 0.412 RESID 18 (A): HA 4.317 4.317 4.246 0.071 RESID 18 (A): CA 50.252 50.252 52.689 -2.437 RESID 18 (A): CB 16.680 16.680 19.557 -2.877 RESID 18 (A): H 7.639 7.639 7.727 -0.088 RESID 19 (T): N 113.477 113.477 107.091 6.386 RESID 19 (T): HA 4.481 4.481 4.603 -0.122 RESID 19 (T): CA 57.927 57.927 60.479 -2.552 RESID 19 (T): CB 68.526 68.526 71.773 -3.247 RESID 19 (T): H 8.831 8.831 7.849 0.982 RESID 20 (Q): N 119.439 119.439 120.732 -1.293 RESID 20 (Q): HA 4.012 4.012 4.044 -0.032 RESID 20 (Q): CA 56.748 56.748 59.781 -3.033 RESID 20 (Q): CB 25.303 25.303 28.019 -2.716 RESID 20 (Q): H 9.015 9.015 8.913 0.102 RESID 21 (E): N 119.296 119.296 119.216 0.080 RESID 21 (E): HA 4.045 4.045 4.002 0.043 RESID 21 (E): CA 57.062 57.062 60.145 -3.083 RESID 21 (E): CB 26.681 26.681 29.288 -2.607 RESID 21 (E): H 8.545 8.545 8.931 -0.386 RESID 22 (E): N 120.581 120.581 119.694 0.887 RESID 22 (E): HA 3.893 3.893 4.138 -0.245 RESID 22 (E): CA 56.872 56.872 58.799 -1.927 RESID 22 (E): CB 27.504 27.504 29.411 -1.907 RESID 22 (E): H 7.769 7.769 7.902 -0.133 RESID 23 (L): N 120.537 120.537 121.039 -0.502 RESID 23 (L): HA 3.943 3.943 4.044 -0.101 RESID 23 (L): CA 55.901 55.901 58.790 -2.889 RESID 23 (L): CB 39.989 39.989 41.806 -1.817 RESID 23 (L): H 8.461 8.461 8.952 -0.491 RESID 24 (K): N 119.064 119.064 118.867 0.197 RESID 24 (K): HA 3.985 3.985 4.102 -0.117 RESID 24 (K): CA 57.568 57.568 59.479 -1.911 RESID 24 (K): CB 30.049 30.049 32.273 -2.224 RESID 24 (K): H 8.065 8.065 7.889 0.176 RESID 25 (K): N 118.468 118.468 118.754 -0.286 RESID 25 (K): HA 3.876 3.876 4.059 -0.183 RESID 25 (K): CA 57.193 57.193 59.201 -2.008 RESID 25 (K): CB 30.344 30.344 32.495 -2.151 RESID 25 (K): H 7.987 7.987 8.116 -0.129 RESID 26 (A): N 122.161 122.161 121.986 0.175 RESID 26 (A): HA 4.099 4.099 4.088 0.011 RESID 26 (A): CA 52.471 52.471 54.960 -2.489 RESID 26 (A): CB 16.262 16.262 18.192 -1.930 RESID 26 (A): H 7.912 7.912 8.192 -0.280 RESID 27 (Y): N 117.724 117.724 120.086 -2.362 RESID 27 (Y): HA 3.802 3.802 3.906 -0.104 RESID 27 (Y): CA 58.801 58.801 62.142 -3.341 RESID 27 (Y): CB 36.304 36.304 38.115 -1.811 RESID 27 (Y): H 8.380 8.380 8.729 -0.349 RESID 28 (R): N 117.279 117.279 117.655 -0.376 RESID 28 (R): HA 3.474 3.474 3.798 -0.324 RESID 28 (R): CA 56.617 56.617 60.090 -3.473 RESID 28 (R): CB 27.058 27.058 30.014 -2.956 RESID 28 (R): H 8.241 8.241 7.923 0.318 RESID 29 (K): N 117.208 117.208 119.692 -2.484 RESID 29 (K): HA 3.899 3.899 3.949 -0.050 RESID 29 (K): CA 56.736 56.736 59.279 -2.542 RESID 29 (K): CB 29.937 29.937 32.127 -2.190 RESID 29 (K): H 7.435 7.435 7.517 -0.082 RESID 30 (L): N 119.982 119.982 119.651 0.331 RESID 30 (L): HA 4.000 4.000 3.715 0.285 RESID 30 (L): CA 54.748 54.748 57.402 -2.654 RESID 30 (L): CB 39.846 39.846 41.419 -1.573 RESID 30 (L): H 7.693 7.693 8.059 -0.366 RESID 31 (A): N 122.483 122.483 121.984 0.499 RESID 31 (A): HA 3.821 3.821 3.252 0.569 RESID 31 (A): CA 52.359 52.359 54.672 -2.313 RESID 31 (A): CB 14.583 14.583 18.261 -3.678 RESID 31 (A): H 8.858 8.858 8.028 0.830 RESID 32 (L): N 115.222 115.222 116.938 -1.716 RESID 32 (L): HA 3.980 3.980 4.031 -0.051 RESID 32 (L): CA 54.233 54.233 56.748 -2.515 RESID 32 (L): CB 39.599 39.599 41.737 -2.138 RESID 32 (L): H 7.094 7.094 7.831 -0.737 RESID 33 (K): N 116.981 116.981 120.601 -3.620 RESID 33 (K): HA 3.900 3.900 3.852 0.048 RESID 33 (K): CA 55.142 55.142 58.883 -3.741 RESID 33 (K): CB 30.916 30.916 32.199 -1.282 RESID 33 (K): H 7.060 7.060 7.793 -0.733 RESID 34 (Y): N 114.312 114.312 114.316 -0.004 RESID 34 (Y): HA 4.612 4.612 4.474 0.138 RESID 34 (Y): CA 54.242 54.242 57.406 -3.164 RESID 34 (Y): CB 37.084 37.084 37.664 -0.580 RESID 34 (Y): H 7.597 7.597 7.677 -0.080 RESID 35 (H): N 120.482 120.482 121.376 -0.894 RESID 35 (H): HA 3.885 3.885 4.764 -0.879 RESID 35 (H): CA 52.948 52.948 56.888 -3.940 RESID 35 (H): CB 27.909 27.909 31.810 -3.901 RESID 35 (H): H 7.975 7.975 7.215 0.760 RESID 36 (P): HA 4.117 4.117 4.650 -0.533 RESID 36 (P): CA 61.891 61.891 64.747 -2.856 RESID 36 (P): CB 29.520 29.520 32.459 -2.939 RESID 37 (D): N 118.527 118.527 120.682 -2.155 RESID 37 (D): HA 4.348 4.348 4.490 -0.142 RESID 37 (D): CA 53.106 53.106 56.866 -3.760 RESID 37 (D): CB 37.719 37.719 41.151 -3.432 RESID 37 (D): H 9.770 9.770 8.505 1.265 RESID 38 (K): N 117.586 117.586 115.795 1.791 RESID 38 (K): HA 4.283 4.283 4.535 -0.252 RESID 38 (K): CA 53.226 53.226 55.812 -2.586 RESID 38 (K): CB 31.080 31.080 33.831 -2.751 RESID 38 (K): H 7.791 7.791 7.810 -0.019 RESID 39 (N): N 116.510 116.510 118.658 -2.148 RESID 39 (N): HA 5.010 5.010 5.073 -0.063 RESID 39 (N): CA 47.845 47.845 51.077 -3.232 RESID 39 (N): CB 36.745 36.745 38.581 -1.836 RESID 39 (N): H 7.916 7.916 7.730 0.186 RESID 40 (P): HA 4.426 4.426 4.397 0.029 RESID 40 (P): CA 61.798 61.798 65.052 -3.254 RESID 40 (P): CB 29.565 29.565 32.020 -2.455 RESID 41 (N): N 115.783 115.783 116.045 -0.262 RESID 41 (N): HA 4.729 4.729 4.587 0.142 RESID 41 (N): CA 52.062 52.062 55.246 -3.184 RESID 41 (N): CB 36.392 36.392 38.258 -1.866 RESID 41 (N): H 8.391 8.391 8.788 -0.397 RESID 42 (E): N 119.335 119.335 117.661 1.674 RESID 42 (E): HA 4.698 4.698 4.507 0.191 RESID 42 (E): CA 53.495 53.495 55.844 -2.349 RESID 42 (E): CB 26.836 26.836 29.577 -2.741 RESID 42 (E): H 7.580 7.580 7.731 -0.151 RESID 43 (G): N 107.551 107.551 108.595 -1.044 RESID 43 (G): CA 45.288 45.288 47.017 -1.729 RESID 43 (G): H 8.109 8.109 7.875 0.234 RESID 44 (E): N 121.709 121.709 119.764 1.945 RESID 44 (E): HA 4.051 4.051 4.164 -0.113 RESID 44 (E): CA 56.566 56.566 58.421 -1.855 RESID 44 (E): CB 26.360 26.360 29.411 -3.051 RESID 44 (E): H 8.443 8.443 8.441 0.002 RESID 45 (K): N 120.647 120.647 120.632 0.015 RESID 45 (K): HA 3.914 3.914 3.982 -0.068 RESID 45 (K): CA 55.930 55.930 58.744 -2.814 RESID 45 (K): CB 29.047 29.047 31.940 -2.893 RESID 45 (K): H 7.839 7.839 7.589 0.250 RESID 46 (F): N 118.569 118.569 120.300 -1.731 RESID 46 (F): HA 3.994 3.994 4.120 -0.127 RESID 46 (F): CA 59.107 59.107 60.411 -1.304 RESID 46 (F): CB 36.084 36.084 38.863 -2.779 RESID 46 (F): H 8.346 8.346 7.723 0.623 RESID 47 (K): N 120.958 120.958 118.910 2.048 RESID 47 (K): HA 3.811 3.811 4.113 -0.302 RESID 47 (K): CA 57.143 57.143 59.011 -1.868 RESID 47 (K): CB 29.440 29.440 32.272 -2.832 RESID 47 (K): H 8.091 8.091 7.858 0.233 RESID 48 (Q): N 118.516 118.516 117.540 0.976 RESID 48 (Q): HA 3.986 3.986 4.242 -0.256 RESID 48 (Q): CA 56.373 56.373 58.657 -2.284 RESID 48 (Q): CB 25.927 25.927 28.922 -2.995 RESID 48 (Q): H 7.596 7.596 7.647 -0.051 RESID 49 (I): N 118.711 118.711 120.685 -1.974 RESID 49 (I): HA 3.528 3.528 3.716 -0.188 RESID 49 (I): CA 62.328 62.328 65.494 -3.166 RESID 49 (I): CB 35.884 35.884 37.526 -1.642 RESID 49 (I): H 7.939 7.939 7.934 0.005 RESID 50 (S): N 116.047 116.047 116.029 0.018 RESID 50 (S): HA 3.922 3.922 4.273 -0.351 RESID 50 (S): CA 59.491 59.491 61.728 -2.237 RESID 50 (S): CB 59.808 59.808 62.948 -3.140 RESID 50 (S): H 8.020 8.020 8.439 -0.419 RESID 51 (Q): N 122.129 122.129 122.424 -0.295 RESID 51 (Q): HA 3.777 3.777 3.924 -0.147 RESID 51 (Q): CA 55.978 55.978 58.804 -2.826 RESID 51 (Q): CB 25.891 25.891 28.619 -2.728 RESID 51 (Q): H 7.923 7.923 7.707 0.216 RESID 52 (A): N 119.308 119.308 121.668 -2.360 RESID 52 (A): HA 2.614 2.614 3.602 -0.988 RESID 52 (A): CA 51.441 51.441 54.629 -3.188 RESID 52 (A): CB 15.853 15.853 18.314 -2.461 RESID 52 (A): H 7.321 7.321 7.896 -0.575 RESID 53 (Y): N 115.555 115.555 119.173 -3.618 RESID 53 (Y): HA 3.610 3.610 4.024 -0.414 RESID 53 (Y): CA 59.020 59.020 60.983 -1.963 RESID 53 (Y): CB 36.715 36.715 38.448 -1.733 RESID 53 (Y): H 7.986 7.986 8.513 -0.527 RESID 54 (E): N 121.368 121.368 117.576 3.792 RESID 54 (E): HA 3.324 3.324 3.958 -0.634 RESID 54 (E): CA 56.871 56.871 58.533 -1.663 RESID 54 (E): CB 26.479 26.479 29.419 -2.940 RESID 54 (E): H 8.151 8.151 7.751 0.400 RESID 55 (V): N 115.901 115.901 118.831 -2.930 RESID 55 (V): HA 3.358 3.358 3.576 -0.218 RESID 55 (V): CA 63.088 63.088 65.682 -2.594 RESID 55 (V): CB 29.367 29.367 31.115 -1.748 RESID 55 (V): H 6.804 6.804 7.128 -0.324 RESID 56 (L): N 111.319 111.319 113.328 -2.009 RESID 56 (L): HA 3.551 3.551 4.160 -0.609 RESID 56 (L): CA 53.895 53.895 54.040 -0.145 RESID 56 (L): CB 40.086 40.086 40.959 -0.873 RESID 56 (L): H 7.419 7.419 6.779 0.640 RESID 57 (S): N 108.463 108.463 112.964 -4.501 RESID 57 (S): HA 4.028 4.028 4.238 -0.210 RESID 57 (S): CA 56.549 56.549 57.302 -0.753 RESID 57 (S): CB 60.356 60.356 63.697 -3.341 RESID 57 (S): H 7.688 7.688 7.229 0.459 RESID 58 (D): N 124.374 124.374 120.707 3.667 RESID 58 (D): HA 4.650 4.650 4.750 -0.100 RESID 58 (D): CA 49.698 49.698 53.027 -3.329 RESID 58 (D): CB 40.799 40.799 43.727 -2.928 RESID 58 (D): H 6.864 6.864 7.286 -0.422 RESID 59 (A): N 127.320 127.320 128.446 -1.126 RESID 59 (A): HA 3.832 3.832 4.189 -0.357 RESID 59 (A): CA 53.276 53.276 54.988 -1.712 RESID 59 (A): CB 16.084 16.084 19.116 -3.031 RESID 59 (A): H 8.701 8.701 8.593 0.108 RESID 60 (K): N 117.035 117.035 119.558 -2.523 RESID 60 (K): HA 4.153 4.153 4.056 0.097 RESID 60 (K): CA 55.928 55.928 59.071 -3.143 RESID 60 (K): CB 29.180 29.180 31.881 -2.701 RESID 60 (K): H 7.929 7.929 8.226 -0.297 RESID 61 (K): N 121.368 121.368 118.816 2.552 RESID 61 (K): HA 3.940 3.940 4.010 -0.070 RESID 61 (K): CA 57.395 57.395 59.704 -2.309 RESID 61 (K): CB 30.091 30.091 31.860 -1.769 RESID 61 (K): H 8.199 8.199 8.178 0.021 RESID 62 (R): N 122.685 122.685 119.661 3.024 RESID 62 (R): HA 3.654 3.654 4.081 -0.427 RESID 62 (R): CA 57.517 57.517 59.534 -2.017 RESID 62 (R): CB 27.137 27.137 30.151 -3.014 RESID 62 (R): H 9.319 9.319 8.289 1.030 RESID 63 (E): N 118.399 118.399 120.168 -1.769 RESID 63 (E): HA 4.081 4.081 4.084 -0.003 RESID 63 (E): CA 56.801 56.801 59.477 -2.676 RESID 63 (E): CB 27.009 27.009 29.423 -2.414 RESID 63 (E): H 7.560 7.560 8.034 -0.474 RESID 64 (L): N 118.074 118.074 118.282 -0.208 RESID 64 (L): HA 3.991 3.991 4.195 -0.204 RESID 64 (L): CA 55.055 55.055 56.538 -1.483 RESID 64 (L): CB 39.225 39.225 41.495 -2.270 RESID 64 (L): H 7.415 7.415 7.499 -0.084 RESID 65 (Y): N 122.761 122.761 121.791 0.970 RESID 65 (Y): HA 4.079 4.079 4.150 -0.071 RESID 65 (Y): CA 58.905 58.905 61.615 -2.710 RESID 65 (Y): CB 36.148 36.148 38.324 -2.175 RESID 65 (Y): H 8.382 8.382 8.222 0.160 RESID 66 (D): N 120.746 120.746 120.325 0.421 RESID 66 (D): HA 4.412 4.412 4.348 0.064 RESID 66 (D): CA 53.927 53.927 56.400 -2.473 RESID 66 (D): CB 37.777 37.777 41.165 -3.388 RESID 66 (D): H 9.010 9.010 8.670 0.340 RESID 67 (K): N 117.724 117.724 114.899 2.825 RESID 67 (K): HA 4.198 4.198 4.558 -0.360 RESID 67 (K): CA 54.612 54.612 55.938 -1.326 RESID 67 (K): CB 30.362 30.362 33.430 -3.068 RESID 67 (K): H 7.640 7.640 7.591 0.049 RESID 68 (G): N 107.203 107.203 107.597 -0.394 RESID 68 (G): CA 43.056 43.056 45.995 -2.939 RESID 68 (G): H 7.733 7.733 7.463 0.270 RESID 69 (G): N 108.442 108.442 110.799 -2.357 RESID 69 (G): CA 42.278 42.278 46.706 -4.428 RESID 69 (G): H 8.229 8.229 8.250 -0.021 RESID 70 (E): N 120.450 120.450 120.470 -0.020 RESID 70 (E): HA 4.209 4.209 4.539 -0.330 RESID 70 (E): CA 53.932 53.932 56.051 -2.119 RESID 70 (E): CB 27.803 27.803 30.556 -2.753 RESID 70 (E): H 8.100 8.100 7.944 0.156 N HA C CA CB H RESID 3 (V): -3.518 -0.242 ----- -3.127 -3.872 0.280 RESID 4 (K): -1.148 -0.510 ----- -2.497 -2.580 -0.067 RESID 5 (E): 3.377 -0.130 ----- -2.636 -1.770 0.368 RESID 6 (T): -0.970 0.043 ----- -2.879 -2.365 0.583 RESID 7 (T): 1.640 0.407 ----- -2.118 -10.021 0.249 RESID 8 (Y): -3.215 -0.000 ----- -5.813 -3.326 -0.342 RESID 9 (Y): -2.977 -0.450 ----- -4.099 -3.923 -1.012 RESID 10 (D): 0.440 -0.348 ----- -2.032 -2.858 -0.110 RESID 11 (V): -0.506 -0.138 ----- -2.990 -3.020 0.447 RESID 12 (L): -1.296 -0.052 ----- -3.160 -0.845 -0.967 RESID 13 (G): 1.772 ----- ----- -1.687 ----- 0.115 RESID 14 (V): -3.679 0.135 ----- -4.260 -2.029 0.000 RESID 15 (K): -1.868 0.126 ----- -3.312 1.557 -0.339 RESID 16 (P): ----- -1.060 ----- -3.298 -2.549 ----- RESID 17 (N): -3.323 0.056 ----- -3.348 -4.399 -0.688 RESID 18 (A): 0.412 0.071 ----- -2.437 -2.877 -0.088 RESID 19 (T): 6.386 -0.122 ----- -2.552 -3.247 0.982 RESID 20 (Q): -1.293 -0.032 ----- -3.033 -2.716 0.102 RESID 21 (E): 0.080 0.043 ----- -3.083 -2.607 -0.386 RESID 22 (E): 0.887 -0.245 ----- -1.927 -1.907 -0.133 RESID 23 (L): -0.502 -0.101 ----- -2.889 -1.817 -0.491 RESID 24 (K): 0.197 -0.117 ----- -1.911 -2.224 0.176 RESID 25 (K): -0.286 -0.183 ----- -2.008 -2.151 -0.129 RESID 26 (A): 0.175 0.011 ----- -2.489 -1.930 -0.280 RESID 27 (Y): -2.362 -0.104 ----- -3.341 -1.811 -0.349 RESID 28 (R): -0.376 -0.324 ----- -3.473 -2.956 0.318 RESID 29 (K): -2.484 -0.050 ----- -2.542 -2.190 -0.082 RESID 30 (L): 0.331 0.285 ----- -2.654 -1.573 -0.366 RESID 31 (A): 0.499 0.569 ----- -2.313 -3.678 0.830 RESID 32 (L): -1.716 -0.051 ----- -2.515 -2.138 -0.737 RESID 33 (K): -3.620 0.048 ----- -3.741 -1.282 -0.733 RESID 34 (Y): -0.004 0.138 ----- -3.164 -0.580 -0.080 RESID 35 (H): -0.894 -0.879 ----- -3.940 -3.901 0.760 RESID 36 (P): ----- -0.533 ----- -2.856 -2.939 ----- RESID 37 (D): -2.155 -0.142 ----- -3.760 -3.432 1.265 RESID 38 (K): 1.791 -0.252 ----- -2.586 -2.751 -0.019 RESID 39 (N): -2.148 -0.063 ----- -3.232 -1.836 0.186 RESID 40 (P): ----- 0.029 ----- -3.254 -2.455 ----- RESID 41 (N): -0.262 0.142 ----- -3.184 -1.866 -0.397 RESID 42 (E): 1.674 0.191 ----- -2.349 -2.741 -0.151 RESID 43 (G): -1.044 ----- ----- -1.729 ----- 0.234 RESID 44 (E): 1.945 -0.113 ----- -1.855 -3.051 0.002 RESID 45 (K): 0.015 -0.068 ----- -2.814 -2.893 0.250 RESID 46 (F): -1.731 -0.127 ----- -1.304 -2.779 0.623 RESID 47 (K): 2.048 -0.302 ----- -1.868 -2.832 0.233 RESID 48 (Q): 0.976 -0.256 ----- -2.284 -2.995 -0.051 RESID 49 (I): -1.974 -0.188 ----- -3.166 -1.642 0.005 RESID 50 (S): 0.018 -0.351 ----- -2.237 -3.140 -0.419 RESID 51 (Q): -0.295 -0.147 ----- -2.826 -2.728 0.216 RESID 52 (A): -2.360 -0.988 ----- -3.188 -2.461 -0.575 RESID 53 (Y): -3.618 -0.414 ----- -1.963 -1.733 -0.527 RESID 54 (E): 3.792 -0.634 ----- -1.663 -2.940 0.400 RESID 55 (V): -2.930 -0.218 ----- -2.594 -1.748 -0.324 RESID 56 (L): -2.009 -0.609 ----- -0.145 -0.873 0.640 RESID 57 (S): -4.501 -0.210 ----- -0.753 -3.341 0.459 RESID 58 (D): 3.667 -0.100 ----- -3.329 -2.928 -0.422 RESID 59 (A): -1.126 -0.357 ----- -1.712 -3.031 0.108 RESID 60 (K): -2.523 0.097 ----- -3.143 -2.701 -0.297 RESID 61 (K): 2.552 -0.070 ----- -2.309 -1.769 0.021 RESID 62 (R): 3.024 -0.427 ----- -2.017 -3.014 1.030 RESID 63 (E): -1.769 -0.003 ----- -2.676 -2.414 -0.474 RESID 64 (L): -0.208 -0.204 ----- -1.483 -2.270 -0.084 RESID 65 (Y): 0.970 -0.071 ----- -2.710 -2.175 0.160 RESID 66 (D): 0.421 0.064 ----- -2.473 -3.388 0.340 RESID 67 (K): 2.825 -0.360 ----- -1.326 -3.068 0.049 RESID 68 (G): -0.394 ----- ----- -2.939 ----- 0.270 RESID 69 (G): -2.357 ----- ----- -4.428 ----- -0.021 RESID 70 (E): -0.020 -0.330 ----- -2.119 -2.753 0.156 DATA CS_STAT_INFO N RMS: 2.158 ppm Count: 66 Average Difference: 0.413 +/- 2.134 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 65 Average Difference: 0.164 +/- 0.289 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: 2.799 ppm Count: 69 Average Difference: 2.660 +/- 0.878 ppm DATA CS_STAT_INFO CB RMS: 2.884 ppm Count: 65 Average Difference: 2.568 +/- 1.324 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 66 Average Difference: -0.008 +/- 0.459 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (M): N 121.418 121.418 120.824 0.594 RESID 2 (M): HA 4.407 4.407 4.678 -0.271 RESID 2 (M): CA 53.075 53.075 55.310 -2.236 RESID 2 (M): CB 30.729 30.729 33.557 -2.828 RESID 2 (M): H 8.153 8.153 8.044 0.109 RESID 3 (V): N 121.368 121.368 123.882 -2.514 RESID 3 (V): HA 4.084 4.084 3.957 0.127 RESID 3 (V): CA 59.255 59.255 62.325 -3.070 RESID 3 (V): CB 30.362 30.362 30.318 0.044 RESID 3 (V): H 8.154 8.154 7.957 0.197 RESID 4 (K): N 126.046 126.046 127.757 -1.711 RESID 4 (K): HA 4.166 4.166 4.422 -0.256 RESID 4 (K): CA 53.906 53.906 56.167 -2.261 RESID 4 (K): CB 30.454 30.454 30.828 -0.374 RESID 4 (K): H 8.350 8.350 8.312 0.038 RESID 5 (E): N 122.437 122.437 118.425 4.012 RESID 5 (E): HA 4.327 4.327 4.437 -0.110 RESID 5 (E): CA 53.477 53.477 56.048 -2.571 RESID 5 (E): CB 28.171 28.171 29.801 -1.630 RESID 5 (E): H 8.515 8.515 7.841 0.674 RESID 6 (T): N 114.535 114.535 116.829 -2.294 RESID 6 (T): HA 4.543 4.543 4.558 -0.015 RESID 6 (T): CA 59.305 59.305 61.576 -2.271 RESID 6 (T): CB 67.029 67.029 70.181 -3.152 RESID 6 (T): H 8.374 8.374 7.792 0.582 RESID 7 (T): N 117.101 117.101 117.781 -0.680 RESID 7 (T): HA 4.544 4.544 4.055 0.489 RESID 7 (T): CA 59.246 59.246 61.244 -1.998 RESID 7 (T): CB 60.148 60.148 69.940 -9.792 RESID 7 (T): H 8.600 8.600 8.446 0.154 RESID 8 (Y): N 117.507 117.507 121.517 -4.010 RESID 8 (Y): HA 4.291 4.291 4.263 0.028 RESID 8 (Y): CA 54.876 54.876 61.094 -6.218 RESID 8 (Y): CB 34.404 34.404 37.760 -3.356 RESID 8 (Y): H 8.270 8.270 8.680 -0.410 RESID 9 (Y): N 115.054 115.054 117.534 -2.480 RESID 9 (Y): HA 3.760 3.760 4.223 -0.463 RESID 9 (Y): CA 58.792 58.792 61.656 -2.864 RESID 9 (Y): CB 33.994 33.994 37.613 -3.619 RESID 9 (Y): H 7.026 7.026 8.092 -1.066 RESID 10 (D): N 119.619 119.619 120.448 -0.829 RESID 10 (D): HA 4.387 4.387 4.632 -0.245 RESID 10 (D): CA 54.822 54.822 57.270 -2.448 RESID 10 (D): CB 38.028 38.028 40.837 -2.809 RESID 10 (D): H 7.803 7.803 8.068 -0.265 RESID 11 (V): N 119.730 119.730 121.228 -1.498 RESID 11 (V): HA 3.617 3.617 3.738 -0.121 RESID 11 (V): CA 63.106 63.106 66.153 -3.047 RESID 11 (V): CB 29.054 29.054 32.088 -3.034 RESID 11 (V): H 8.068 8.068 7.601 0.467 RESID 12 (L): N 115.420 115.420 115.779 -0.359 RESID 12 (L): HA 4.265 4.265 4.307 -0.042 RESID 12 (L): CA 51.804 51.804 54.724 -2.920 RESID 12 (L): CB 40.361 40.361 41.454 -1.093 RESID 12 (L): H 6.822 6.822 7.723 -0.901 RESID 13 (G): N 108.195 108.195 106.245 1.950 RESID 13 (G): CA 43.828 43.828 45.610 -1.782 RESID 13 (G): H 7.877 7.877 7.980 -0.103 RESID 14 (V): N 110.659 110.659 114.621 -3.962 RESID 14 (V): HA 4.761 4.761 4.570 0.191 RESID 14 (V): CA 55.615 55.615 59.092 -3.477 RESID 14 (V): CB 32.437 32.437 34.792 -2.355 RESID 14 (V): H 7.802 7.802 7.806 -0.004 RESID 15 (K): N 119.857 119.857 120.762 -0.905 RESID 15 (K): HA 4.484 4.484 4.383 0.101 RESID 15 (K): CA 51.224 51.224 54.883 -3.659 RESID 15 (K): CB 32.423 32.423 31.289 1.134 RESID 15 (K): H 8.325 8.325 8.416 -0.091 RESID 16 (P): HA 2.404 2.404 4.328 -1.924 RESID 16 (P): CA 60.642 60.642 64.322 -3.680 RESID 16 (P): CB 29.307 29.307 31.869 -2.562 RESID 17 (N): N 111.653 111.653 114.619 -2.966 RESID 17 (N): HA 4.514 4.514 4.627 -0.113 RESID 17 (N): CA 48.781 48.781 51.785 -3.004 RESID 17 (N): CB 34.279 34.279 38.444 -4.165 RESID 17 (N): H 7.124 7.124 7.774 -0.650 RESID 18 (A): N 122.824 122.824 122.400 0.424 RESID 18 (A): HA 4.317 4.317 4.471 -0.154 RESID 18 (A): CA 50.252 50.252 51.812 -1.560 RESID 18 (A): CB 16.680 16.680 20.016 -3.336 RESID 18 (A): H 7.639 7.639 6.983 0.656 RESID 19 (T): N 113.477 113.477 109.651 3.826 RESID 19 (T): HA 4.481 4.481 4.686 -0.205 RESID 19 (T): CA 57.927 57.927 59.889 -1.962 RESID 19 (T): CB 68.526 68.526 71.097 -2.571 RESID 19 (T): H 8.831 8.831 7.812 1.019 RESID 20 (Q): N 119.439 119.439 121.380 -1.941 RESID 20 (Q): HA 4.012 4.012 3.987 0.025 RESID 20 (Q): CA 56.748 56.748 59.987 -3.239 RESID 20 (Q): CB 25.303 25.303 28.314 -3.011 RESID 20 (Q): H 9.015 9.015 8.947 0.068 RESID 21 (E): N 119.296 119.296 117.783 1.513 RESID 21 (E): HA 4.045 4.045 4.195 -0.150 RESID 21 (E): CA 57.062 57.062 59.063 -2.001 RESID 21 (E): CB 26.681 26.681 29.134 -2.453 RESID 21 (E): H 8.545 8.545 8.918 -0.373 RESID 22 (E): N 120.581 120.581 120.237 0.344 RESID 22 (E): HA 3.893 3.893 4.234 -0.341 RESID 22 (E): CA 56.872 56.872 58.448 -1.576 RESID 22 (E): CB 27.504 27.504 29.541 -2.037 RESID 22 (E): H 7.769 7.769 7.542 0.227 RESID 23 (L): N 120.537 120.537 120.743 -0.206 RESID 23 (L): HA 3.943 3.943 4.102 -0.159 RESID 23 (L): CA 55.901 55.901 59.159 -3.258 RESID 23 (L): CB 39.989 39.989 41.878 -1.889 RESID 23 (L): H 8.461 8.461 8.720 -0.259 RESID 24 (K): N 119.064 119.064 118.103 0.961 RESID 24 (K): HA 3.985 3.985 4.165 -0.180 RESID 24 (K): CA 57.568 57.568 59.413 -1.845 RESID 24 (K): CB 30.049 30.049 31.677 -1.628 RESID 24 (K): H 8.065 8.065 7.870 0.195 RESID 25 (K): N 118.468 118.468 119.657 -1.189 RESID 25 (K): HA 3.876 3.876 3.986 -0.110 RESID 25 (K): CA 57.193 57.193 59.228 -2.035 RESID 25 (K): CB 30.344 30.344 32.207 -1.863 RESID 25 (K): H 7.987 7.987 7.515 0.472 RESID 26 (A): N 122.161 122.161 121.575 0.586 RESID 26 (A): HA 4.099 4.099 4.120 -0.021 RESID 26 (A): CA 52.471 52.471 54.885 -2.414 RESID 26 (A): CB 16.262 16.262 18.262 -2.000 RESID 26 (A): H 7.912 7.912 8.136 -0.224 RESID 27 (Y): N 117.724 117.724 120.732 -3.008 RESID 27 (Y): HA 3.802 3.802 3.871 -0.069 RESID 27 (Y): CA 58.801 58.801 61.651 -2.849 RESID 27 (Y): CB 36.304 36.304 38.051 -1.747 RESID 27 (Y): H 8.380 8.380 8.419 -0.039 RESID 28 (R): N 117.279 117.279 118.370 -1.091 RESID 28 (R): HA 3.474 3.474 3.817 -0.343 RESID 28 (R): CA 56.617 56.617 59.462 -2.845 RESID 28 (R): CB 27.058 27.058 29.853 -2.795 RESID 28 (R): H 8.241 8.241 8.083 0.158 RESID 29 (K): N 117.208 117.208 116.630 0.578 RESID 29 (K): HA 3.899 3.899 4.029 -0.130 RESID 29 (K): CA 56.736 56.736 58.274 -1.538 RESID 29 (K): CB 29.937 29.937 31.716 -1.779 RESID 29 (K): H 7.435 7.435 7.739 -0.304 RESID 30 (L): N 119.982 119.982 119.245 0.737 RESID 30 (L): HA 4.000 4.000 4.083 -0.083 RESID 30 (L): CA 54.748 54.748 56.391 -1.643 RESID 30 (L): CB 39.846 39.846 42.179 -2.333 RESID 30 (L): H 7.693 7.693 6.996 0.697 RESID 31 (A): N 122.483 122.483 122.659 -0.176 RESID 31 (A): HA 3.821 3.821 3.289 0.532 RESID 31 (A): CA 52.359 52.359 54.550 -2.191 RESID 31 (A): CB 14.583 14.583 18.336 -3.753 RESID 31 (A): H 8.858 8.858 7.672 1.186 RESID 32 (L): N 115.222 115.222 116.450 -1.228 RESID 32 (L): HA 3.980 3.980 4.141 -0.161 RESID 32 (L): CA 54.233 54.233 55.841 -1.608 RESID 32 (L): CB 39.599 39.599 40.657 -1.058 RESID 32 (L): H 7.094 7.094 7.500 -0.406 RESID 33 (K): N 116.981 116.981 118.847 -1.866 RESID 33 (K): HA 3.900 3.900 4.146 -0.246 RESID 33 (K): CA 55.142 55.142 56.969 -1.827 RESID 33 (K): CB 30.916 30.916 32.924 -2.008 RESID 33 (K): H 7.060 7.060 7.292 -0.232 RESID 34 (Y): N 114.312 114.312 118.014 -3.702 RESID 34 (Y): HA 4.612 4.612 4.545 0.067 RESID 34 (Y): CA 54.242 54.242 57.337 -3.095 RESID 34 (Y): CB 37.084 37.084 36.237 0.847 RESID 34 (Y): H 7.597 7.597 7.788 -0.191 RESID 35 (H): N 120.482 120.482 121.839 -1.357 RESID 35 (H): HA 3.885 3.885 4.878 -0.993 RESID 35 (H): CA 52.948 52.948 56.353 -3.405 RESID 35 (H): CB 27.909 27.909 32.324 -4.415 RESID 35 (H): H 7.975 7.975 7.670 0.305 RESID 36 (P): HA 4.117 4.117 4.415 -0.298 RESID 36 (P): CA 61.891 61.891 64.414 -2.523 RESID 36 (P): CB 29.520 29.520 31.953 -2.433 RESID 37 (D): N 118.527 118.527 119.227 -0.700 RESID 37 (D): HA 4.348 4.348 4.500 -0.152 RESID 37 (D): CA 53.106 53.106 56.458 -3.352 RESID 37 (D): CB 37.719 37.719 41.356 -3.637 RESID 37 (D): H 9.770 9.770 8.373 1.397 RESID 38 (K): N 117.586 117.586 115.809 1.777 RESID 38 (K): HA 4.283 4.283 4.483 -0.200 RESID 38 (K): CA 53.226 53.226 55.864 -2.638 RESID 38 (K): CB 31.080 31.080 34.620 -3.540 RESID 38 (K): H 7.791 7.791 7.735 0.056 RESID 39 (N): N 116.510 116.510 118.633 -2.123 RESID 39 (N): HA 5.010 5.010 5.159 -0.149 RESID 39 (N): CA 47.845 47.845 51.316 -3.471 RESID 39 (N): CB 36.745 36.745 39.409 -2.664 RESID 39 (N): H 7.916 7.916 8.135 -0.219 RESID 40 (P): HA 4.426 4.426 4.283 0.143 RESID 40 (P): CA 61.798 61.798 64.739 -2.941 RESID 40 (P): CB 29.565 29.565 31.865 -2.300 RESID 41 (N): N 115.783 115.783 116.073 -0.290 RESID 41 (N): HA 4.729 4.729 4.529 0.200 RESID 41 (N): CA 52.062 52.062 55.307 -3.245 RESID 41 (N): CB 36.392 36.392 38.255 -1.863 RESID 41 (N): H 8.391 8.391 8.702 -0.311 RESID 42 (E): N 119.335 119.335 116.207 3.128 RESID 42 (E): HA 4.698 4.698 4.592 0.106 RESID 42 (E): CA 53.495 53.495 55.975 -2.480 RESID 42 (E): CB 26.836 26.836 30.297 -3.461 RESID 42 (E): H 7.580 7.580 7.829 -0.249 RESID 43 (G): N 107.551 107.551 109.994 -2.443 RESID 43 (G): CA 45.288 45.288 47.124 -1.837 RESID 43 (G): H 8.109 8.109 8.345 -0.236 RESID 44 (E): N 121.709 121.709 119.404 2.305 RESID 44 (E): HA 4.051 4.051 4.281 -0.230 RESID 44 (E): CA 56.566 56.566 57.757 -1.191 RESID 44 (E): CB 26.360 26.360 29.447 -3.087 RESID 44 (E): H 8.443 8.443 8.482 -0.039 RESID 45 (K): N 120.647 120.647 121.501 -0.854 RESID 45 (K): HA 3.914 3.914 3.953 -0.039 RESID 45 (K): CA 55.930 55.930 59.020 -3.090 RESID 45 (K): CB 29.047 29.047 31.898 -2.851 RESID 45 (K): H 7.839 7.839 7.720 0.119 RESID 46 (F): N 118.569 118.569 119.981 -1.412 RESID 46 (F): HA 3.994 3.994 4.142 -0.148 RESID 46 (F): CA 59.107 59.107 60.905 -1.798 RESID 46 (F): CB 36.084 36.084 38.838 -2.754 RESID 46 (F): H 8.346 8.346 7.850 0.496 RESID 47 (K): N 120.958 120.958 119.027 1.931 RESID 47 (K): HA 3.811 3.811 4.147 -0.336 RESID 47 (K): CA 57.143 57.143 59.175 -2.032 RESID 47 (K): CB 29.440 29.440 32.217 -2.777 RESID 47 (K): H 8.091 8.091 7.952 0.139 RESID 48 (Q): N 118.516 118.516 118.092 0.424 RESID 48 (Q): HA 3.986 3.986 4.218 -0.232 RESID 48 (Q): CA 56.373 56.373 58.434 -2.061 RESID 48 (Q): CB 25.927 25.927 29.110 -3.183 RESID 48 (Q): H 7.596 7.596 8.025 -0.429 RESID 49 (I): N 118.711 118.711 120.834 -2.123 RESID 49 (I): HA 3.528 3.528 3.699 -0.171 RESID 49 (I): CA 62.328 62.328 65.381 -3.053 RESID 49 (I): CB 35.884 35.884 37.616 -1.732 RESID 49 (I): H 7.939 7.939 7.805 0.134 RESID 50 (S): N 116.047 116.047 116.457 -0.410 RESID 50 (S): HA 3.922 3.922 4.165 -0.243 RESID 50 (S): CA 59.491 59.491 61.824 -2.333 RESID 50 (S): CB 59.808 59.808 62.769 -2.961 RESID 50 (S): H 8.020 8.020 8.683 -0.663 RESID 51 (Q): N 122.129 122.129 122.071 0.058 RESID 51 (Q): HA 3.777 3.777 3.992 -0.215 RESID 51 (Q): CA 55.978 55.978 58.556 -2.578 RESID 51 (Q): CB 25.891 25.891 28.605 -2.714 RESID 51 (Q): H 7.923 7.923 7.695 0.228 RESID 52 (A): N 119.308 119.308 121.763 -2.455 RESID 52 (A): HA 2.614 2.614 3.660 -1.046 RESID 52 (A): CA 51.441 51.441 54.253 -2.812 RESID 52 (A): CB 15.853 15.853 18.480 -2.627 RESID 52 (A): H 7.321 7.321 7.606 -0.285 RESID 53 (Y): N 115.555 115.555 120.265 -4.710 RESID 53 (Y): HA 3.610 3.610 4.028 -0.418 RESID 53 (Y): CA 59.020 59.020 61.147 -2.127 RESID 53 (Y): CB 36.715 36.715 38.403 -1.688 RESID 53 (Y): H 7.986 7.986 8.759 -0.773 RESID 54 (E): N 121.368 121.368 119.848 1.520 RESID 54 (E): HA 3.324 3.324 3.791 -0.467 RESID 54 (E): CA 56.871 56.871 59.309 -2.438 RESID 54 (E): CB 26.479 26.479 28.666 -2.187 RESID 54 (E): H 8.151 8.151 8.377 -0.226 RESID 55 (V): N 115.901 115.901 118.465 -2.564 RESID 55 (V): HA 3.358 3.358 3.463 -0.105 RESID 55 (V): CA 63.088 63.088 65.331 -2.243 RESID 55 (V): CB 29.367 29.367 31.113 -1.746 RESID 55 (V): H 6.804 6.804 7.181 -0.377 RESID 56 (L): N 111.319 111.319 115.177 -3.858 RESID 56 (L): HA 3.551 3.551 4.049 -0.498 RESID 56 (L): CA 53.895 53.895 54.713 -0.818 RESID 56 (L): CB 40.086 40.086 40.377 -0.291 RESID 56 (L): H 7.419 7.419 7.004 0.415 RESID 57 (S): N 108.463 108.463 112.716 -4.253 RESID 57 (S): HA 4.028 4.028 4.121 -0.093 RESID 57 (S): CA 56.549 56.549 60.261 -3.712 RESID 57 (S): CB 60.356 60.356 63.420 -3.064 RESID 57 (S): H 7.688 7.688 7.169 0.519 RESID 58 (D): N 124.374 124.374 121.453 2.921 RESID 58 (D): HA 4.650 4.650 4.585 0.065 RESID 58 (D): CA 49.698 49.698 53.213 -3.515 RESID 58 (D): CB 40.799 40.799 42.377 -1.578 RESID 58 (D): H 6.864 6.864 7.344 -0.480 RESID 59 (A): N 127.320 127.320 130.810 -3.490 RESID 59 (A): HA 3.832 3.832 3.920 -0.088 RESID 59 (A): CA 53.276 53.276 55.593 -2.317 RESID 59 (A): CB 16.084 16.084 18.817 -2.733 RESID 59 (A): H 8.701 8.701 8.844 -0.143 RESID 60 (K): N 117.035 117.035 117.248 -0.213 RESID 60 (K): HA 4.153 4.153 4.123 0.030 RESID 60 (K): CA 55.928 55.928 59.125 -3.197 RESID 60 (K): CB 29.180 29.180 32.337 -3.157 RESID 60 (K): H 7.929 7.929 8.260 -0.331 RESID 61 (K): N 121.368 121.368 119.433 1.935 RESID 61 (K): HA 3.940 3.940 3.922 0.018 RESID 61 (K): CA 57.395 57.395 59.806 -2.411 RESID 61 (K): CB 30.091 30.091 32.221 -2.130 RESID 61 (K): H 8.199 8.199 8.218 -0.019 RESID 62 (R): N 122.685 122.685 119.931 2.754 RESID 62 (R): HA 3.654 3.654 4.051 -0.397 RESID 62 (R): CA 57.517 57.517 59.494 -1.977 RESID 62 (R): CB 27.137 27.137 30.101 -2.964 RESID 62 (R): H 9.319 9.319 8.221 1.098 RESID 63 (E): N 118.399 118.399 118.366 0.033 RESID 63 (E): HA 4.081 4.081 4.095 -0.014 RESID 63 (E): CA 56.801 56.801 59.177 -2.376 RESID 63 (E): CB 27.009 27.009 29.341 -2.332 RESID 63 (E): H 7.560 7.560 8.204 -0.644 RESID 64 (L): N 118.074 118.074 118.271 -0.197 RESID 64 (L): HA 3.991 3.991 4.341 -0.350 RESID 64 (L): CA 55.055 55.055 56.238 -1.183 RESID 64 (L): CB 39.225 39.225 42.197 -2.972 RESID 64 (L): H 7.415 7.415 7.503 -0.088 RESID 65 (Y): N 122.761 122.761 121.231 1.530 RESID 65 (Y): HA 4.079 4.079 4.179 -0.100 RESID 65 (Y): CA 58.905 58.905 61.242 -2.337 RESID 65 (Y): CB 36.148 36.148 38.347 -2.199 RESID 65 (Y): H 8.382 8.382 8.650 -0.268 RESID 66 (D): N 120.746 120.746 119.172 1.574 RESID 66 (D): HA 4.412 4.412 4.381 0.031 RESID 66 (D): CA 53.927 53.927 56.489 -2.562 RESID 66 (D): CB 37.777 37.777 41.296 -3.519 RESID 66 (D): H 9.010 9.010 8.439 0.571 RESID 67 (K): N 117.724 117.724 115.868 1.856 RESID 67 (K): HA 4.198 4.198 4.469 -0.271 RESID 67 (K): CA 54.612 54.612 56.425 -1.813 RESID 67 (K): CB 30.362 30.362 34.314 -3.952 RESID 67 (K): H 7.640 7.640 7.721 -0.081 RESID 68 (G): N 107.203 107.203 108.205 -1.002 RESID 68 (G): CA 43.056 43.056 45.416 -2.360 RESID 68 (G): H 7.733 7.733 7.762 -0.029 RESID 69 (G): N 108.442 108.442 109.889 -1.447 RESID 69 (G): CA 42.278 42.278 45.830 -3.552 RESID 69 (G): H 8.229 8.229 7.862 0.367 RESID 70 (E): N 120.450 120.450 118.754 1.696 RESID 70 (E): HA 4.209 4.209 4.373 -0.164 RESID 70 (E): CA 53.932 53.932 56.691 -2.759 RESID 70 (E): CB 27.803 27.803 29.580 -1.777 RESID 70 (E): H 8.100 8.100 8.491 -0.391 N HA C CA CB H RESID 3 (V): -2.514 0.127 ----- -3.070 0.044 0.197 RESID 4 (K): -1.711 -0.256 ----- -2.261 -0.374 0.038 RESID 5 (E): 4.012 -0.110 ----- -2.571 -1.630 0.674 RESID 6 (T): -2.294 -0.015 ----- -2.271 -3.152 0.582 RESID 7 (T): -0.680 0.489 ----- -1.998 -9.792 0.154 RESID 8 (Y): -4.010 0.028 ----- -6.218 -3.356 -0.410 RESID 9 (Y): -2.480 -0.463 ----- -2.864 -3.619 -1.066 RESID 10 (D): -0.829 -0.245 ----- -2.448 -2.809 -0.265 RESID 11 (V): -1.498 -0.121 ----- -3.047 -3.034 0.467 RESID 12 (L): -0.359 -0.042 ----- -2.920 -1.093 -0.901 RESID 13 (G): 1.950 ----- ----- -1.782 ----- -0.103 RESID 14 (V): -3.962 0.191 ----- -3.477 -2.355 -0.004 RESID 15 (K): -0.905 0.101 ----- -3.659 1.134 -0.091 RESID 16 (P): ----- -1.924 ----- -3.680 -2.562 ----- RESID 17 (N): -2.966 -0.113 ----- -3.004 -4.165 -0.650 RESID 18 (A): 0.424 -0.154 ----- -1.560 -3.336 0.656 RESID 19 (T): 3.826 -0.205 ----- -1.962 -2.571 1.019 RESID 20 (Q): -1.941 0.025 ----- -3.239 -3.011 0.068 RESID 21 (E): 1.513 -0.150 ----- -2.001 -2.453 -0.373 RESID 22 (E): 0.344 -0.341 ----- -1.576 -2.037 0.227 RESID 23 (L): -0.206 -0.159 ----- -3.258 -1.889 -0.259 RESID 24 (K): 0.961 -0.180 ----- -1.845 -1.628 0.195 RESID 25 (K): -1.189 -0.110 ----- -2.035 -1.863 0.472 RESID 26 (A): 0.586 -0.021 ----- -2.414 -2.000 -0.224 RESID 27 (Y): -3.008 -0.069 ----- -2.849 -1.747 -0.039 RESID 28 (R): -1.091 -0.343 ----- -2.845 -2.795 0.158 RESID 29 (K): 0.578 -0.130 ----- -1.538 -1.779 -0.304 RESID 30 (L): 0.737 -0.083 ----- -1.643 -2.333 0.697 RESID 31 (A): -0.176 0.532 ----- -2.191 -3.753 1.186 RESID 32 (L): -1.228 -0.161 ----- -1.608 -1.058 -0.406 RESID 33 (K): -1.866 -0.246 ----- -1.827 -2.008 -0.232 RESID 34 (Y): -3.702 0.067 ----- -3.095 0.847 -0.191 RESID 35 (H): -1.357 -0.993 ----- -3.405 -4.415 0.305 RESID 36 (P): ----- -0.298 ----- -2.523 -2.433 ----- RESID 37 (D): -0.700 -0.152 ----- -3.352 -3.637 1.397 RESID 38 (K): 1.777 -0.200 ----- -2.638 -3.540 0.056 RESID 39 (N): -2.123 -0.149 ----- -3.471 -2.664 -0.219 RESID 40 (P): ----- 0.143 ----- -2.941 -2.300 ----- RESID 41 (N): -0.290 0.200 ----- -3.245 -1.863 -0.311 RESID 42 (E): 3.128 0.106 ----- -2.480 -3.461 -0.249 RESID 43 (G): -2.443 ----- ----- -1.837 ----- -0.236 RESID 44 (E): 2.305 -0.230 ----- -1.191 -3.087 -0.039 RESID 45 (K): -0.854 -0.039 ----- -3.090 -2.851 0.119 RESID 46 (F): -1.412 -0.148 ----- -1.798 -2.754 0.496 RESID 47 (K): 1.931 -0.336 ----- -2.032 -2.777 0.139 RESID 48 (Q): 0.424 -0.232 ----- -2.061 -3.183 -0.429 RESID 49 (I): -2.123 -0.171 ----- -3.053 -1.732 0.134 RESID 50 (S): -0.410 -0.243 ----- -2.333 -2.961 -0.663 RESID 51 (Q): 0.058 -0.215 ----- -2.578 -2.714 0.228 RESID 52 (A): -2.455 -1.046 ----- -2.812 -2.627 -0.285 RESID 53 (Y): -4.710 -0.418 ----- -2.127 -1.688 -0.773 RESID 54 (E): 1.520 -0.467 ----- -2.438 -2.187 -0.226 RESID 55 (V): -2.564 -0.105 ----- -2.243 -1.746 -0.377 RESID 56 (L): -3.858 -0.498 ----- -0.818 -0.291 0.415 RESID 57 (S): -4.253 -0.093 ----- -3.712 -3.064 0.519 RESID 58 (D): 2.921 0.065 ----- -3.515 -1.578 -0.480 RESID 59 (A): -3.490 -0.088 ----- -2.317 -2.733 -0.143 RESID 60 (K): -0.213 0.030 ----- -3.197 -3.157 -0.331 RESID 61 (K): 1.935 0.018 ----- -2.411 -2.130 -0.019 RESID 62 (R): 2.754 -0.397 ----- -1.977 -2.964 1.098 RESID 63 (E): 0.033 -0.014 ----- -2.376 -2.332 -0.644 RESID 64 (L): -0.197 -0.350 ----- -1.183 -2.972 -0.088 RESID 65 (Y): 1.530 -0.100 ----- -2.337 -2.199 -0.268 RESID 66 (D): 1.574 0.031 ----- -2.562 -3.519 0.571 RESID 67 (K): 1.856 -0.271 ----- -1.813 -3.952 -0.081 RESID 68 (G): -1.002 ----- ----- -2.360 ----- -0.029 RESID 69 (G): -1.447 ----- ----- -3.552 ----- 0.367 RESID 70 (E): 1.696 -0.164 ----- -2.759 -1.777 -0.391 DATA CS_STAT_INFO N RMS: 2.126 ppm Count: 66 Average Difference: 0.508 +/- 2.080 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 65 Average Difference: 0.172 +/- 0.333 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: 2.666 ppm Count: 69 Average Difference: 2.544 +/- 0.805 ppm DATA CS_STAT_INFO CB RMS: 2.861 ppm Count: 65 Average Difference: 2.497 +/- 1.407 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 66 Average Difference: -0.014 +/- 0.485 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (M): N 121.418 121.418 119.758 1.660 RESID 2 (M): HA 4.407 4.407 4.836 -0.429 RESID 2 (M): CA 53.075 53.075 55.232 -2.157 RESID 2 (M): CB 30.729 30.729 35.107 -4.378 RESID 2 (M): H 8.153 8.153 7.935 0.218 RESID 3 (V): N 121.368 121.368 124.150 -2.782 RESID 3 (V): HA 4.084 4.084 3.981 0.103 RESID 3 (V): CA 59.255 59.255 63.689 -4.434 RESID 3 (V): CB 30.362 30.362 31.772 -1.410 RESID 3 (V): H 8.154 8.154 7.821 0.333 RESID 4 (K): N 126.046 126.046 128.398 -2.352 RESID 4 (K): HA 4.166 4.166 4.497 -0.331 RESID 4 (K): CA 53.906 53.906 55.973 -2.067 RESID 4 (K): CB 30.454 30.454 33.074 -2.620 RESID 4 (K): H 8.350 8.350 8.609 -0.259 RESID 5 (E): N 122.437 122.437 120.129 2.308 RESID 5 (E): HA 4.327 4.327 4.613 -0.286 RESID 5 (E): CA 53.477 53.477 56.136 -2.659 RESID 5 (E): CB 28.171 28.171 30.413 -2.242 RESID 5 (E): H 8.515 8.515 7.942 0.573 RESID 6 (T): N 114.535 114.535 116.233 -1.698 RESID 6 (T): HA 4.543 4.543 4.418 0.125 RESID 6 (T): CA 59.305 59.305 61.071 -1.766 RESID 6 (T): CB 67.029 67.029 70.316 -3.287 RESID 6 (T): H 8.374 8.374 8.027 0.347 RESID 7 (T): N 117.101 117.101 114.414 2.687 RESID 7 (T): HA 4.544 4.544 4.266 0.278 RESID 7 (T): CA 59.246 59.246 60.315 -1.069 RESID 7 (T): CB 60.148 60.148 69.674 -9.527 RESID 7 (T): H 8.600 8.600 8.219 0.381 RESID 8 (Y): N 117.507 117.507 121.892 -4.385 RESID 8 (Y): HA 4.291 4.291 4.400 -0.109 RESID 8 (Y): CA 54.876 54.876 58.023 -3.147 RESID 8 (Y): CB 34.404 34.404 35.212 -0.808 RESID 8 (Y): H 8.270 8.270 8.848 -0.578 RESID 9 (Y): N 115.054 115.054 120.049 -4.995 RESID 9 (Y): HA 3.760 3.760 4.569 -0.809 RESID 9 (Y): CA 58.792 58.792 60.119 -1.327 RESID 9 (Y): CB 33.994 33.994 40.044 -6.050 RESID 9 (Y): H 7.026 7.026 8.602 -1.576 RESID 10 (D): N 119.619 119.619 122.656 -3.037 RESID 10 (D): HA 4.387 4.387 4.649 -0.262 RESID 10 (D): CA 54.822 54.822 57.275 -2.453 RESID 10 (D): CB 38.028 38.028 40.823 -2.795 RESID 10 (D): H 7.803 7.803 8.490 -0.687 RESID 11 (V): N 119.730 119.730 119.756 -0.026 RESID 11 (V): HA 3.617 3.617 3.810 -0.193 RESID 11 (V): CA 63.106 63.106 65.629 -2.523 RESID 11 (V): CB 29.054 29.054 32.154 -3.100 RESID 11 (V): H 8.068 8.068 7.608 0.460 RESID 12 (L): N 115.420 115.420 116.778 -1.358 RESID 12 (L): HA 4.265 4.265 4.539 -0.274 RESID 12 (L): CA 51.804 51.804 54.180 -2.376 RESID 12 (L): CB 40.361 40.361 42.161 -1.800 RESID 12 (L): H 6.822 6.822 7.659 -0.837 RESID 13 (G): N 108.195 108.195 107.272 0.923 RESID 13 (G): CA 43.828 43.828 45.746 -1.918 RESID 13 (G): H 7.877 7.877 7.748 0.129 RESID 14 (V): N 110.659 110.659 120.439 -9.780 RESID 14 (V): HA 4.761 4.761 4.394 0.367 RESID 14 (V): CA 55.615 55.615 60.102 -4.487 RESID 14 (V): CB 32.437 32.437 35.577 -3.140 RESID 14 (V): H 7.802 7.802 7.691 0.111 RESID 15 (K): N 119.857 119.857 127.528 -7.671 RESID 15 (K): HA 4.484 4.484 4.488 -0.004 RESID 15 (K): CA 51.224 51.224 53.945 -2.721 RESID 15 (K): CB 32.423 32.423 30.942 1.481 RESID 15 (K): H 8.325 8.325 8.503 -0.178 RESID 16 (P): HA 2.404 2.404 3.331 -0.927 RESID 16 (P): CA 60.642 60.642 64.284 -3.642 RESID 16 (P): CB 29.307 29.307 31.756 -2.449 RESID 17 (N): N 111.653 111.653 116.060 -4.407 RESID 17 (N): HA 4.514 4.514 4.482 0.032 RESID 17 (N): CA 48.781 48.781 52.936 -4.155 RESID 17 (N): CB 34.279 34.279 37.679 -3.400 RESID 17 (N): H 7.124 7.124 7.946 -0.822 RESID 18 (A): N 122.824 122.824 121.611 1.213 RESID 18 (A): HA 4.317 4.317 4.558 -0.241 RESID 18 (A): CA 50.252 50.252 52.075 -1.823 RESID 18 (A): CB 16.680 16.680 19.926 -3.246 RESID 18 (A): H 7.639 7.639 7.381 0.258 RESID 19 (T): N 113.477 113.477 113.507 -0.030 RESID 19 (T): HA 4.481 4.481 4.608 -0.127 RESID 19 (T): CA 57.927 57.927 60.422 -2.495 RESID 19 (T): CB 68.526 68.526 70.543 -2.017 RESID 19 (T): H 8.831 8.831 8.945 -0.114 RESID 20 (Q): N 119.439 119.439 119.946 -0.507 RESID 20 (Q): HA 4.012 4.012 4.101 -0.089 RESID 20 (Q): CA 56.748 56.748 59.405 -2.657 RESID 20 (Q): CB 25.303 25.303 28.080 -2.777 RESID 20 (Q): H 9.015 9.015 8.946 0.069 RESID 21 (E): N 119.296 119.296 118.428 0.868 RESID 21 (E): HA 4.045 4.045 4.259 -0.214 RESID 21 (E): CA 57.062 57.062 59.026 -1.964 RESID 21 (E): CB 26.681 26.681 29.459 -2.778 RESID 21 (E): H 8.545 8.545 8.884 -0.339 RESID 22 (E): N 120.581 120.581 121.725 -1.144 RESID 22 (E): HA 3.893 3.893 4.119 -0.226 RESID 22 (E): CA 56.872 56.872 59.066 -2.194 RESID 22 (E): CB 27.504 27.504 29.482 -1.978 RESID 22 (E): H 7.769 7.769 8.080 -0.311 RESID 23 (L): N 120.537 120.537 120.737 -0.200 RESID 23 (L): HA 3.943 3.943 3.996 -0.053 RESID 23 (L): CA 55.901 55.901 58.750 -2.849 RESID 23 (L): CB 39.989 39.989 41.919 -1.930 RESID 23 (L): H 8.461 8.461 8.340 0.121 RESID 24 (K): N 119.064 119.064 118.886 0.178 RESID 24 (K): HA 3.985 3.985 4.152 -0.167 RESID 24 (K): CA 57.568 57.568 59.775 -2.207 RESID 24 (K): CB 30.049 30.049 32.311 -2.262 RESID 24 (K): H 8.065 8.065 7.637 0.428 RESID 25 (K): N 118.468 118.468 118.596 -0.128 RESID 25 (K): HA 3.876 3.876 4.017 -0.141 RESID 25 (K): CA 57.193 57.193 59.395 -2.202 RESID 25 (K): CB 30.344 30.344 32.390 -2.046 RESID 25 (K): H 7.987 7.987 8.316 -0.329 RESID 26 (A): N 122.161 122.161 122.330 -0.169 RESID 26 (A): HA 4.099 4.099 4.012 0.087 RESID 26 (A): CA 52.471 52.471 55.279 -2.808 RESID 26 (A): CB 16.262 16.262 18.446 -2.184 RESID 26 (A): H 7.912 7.912 8.352 -0.440 RESID 27 (Y): N 117.724 117.724 120.455 -2.731 RESID 27 (Y): HA 3.802 3.802 4.012 -0.210 RESID 27 (Y): CA 58.801 58.801 62.062 -3.260 RESID 27 (Y): CB 36.304 36.304 38.325 -2.021 RESID 27 (Y): H 8.380 8.380 8.389 -0.009 RESID 28 (R): N 117.279 117.279 116.646 0.633 RESID 28 (R): HA 3.474 3.474 3.960 -0.486 RESID 28 (R): CA 56.617 56.617 59.179 -2.562 RESID 28 (R): CB 27.058 27.058 29.682 -2.624 RESID 28 (R): H 8.241 8.241 8.531 -0.290 RESID 29 (K): N 117.208 117.208 119.972 -2.764 RESID 29 (K): HA 3.899 3.899 4.121 -0.222 RESID 29 (K): CA 56.736 56.736 59.042 -2.306 RESID 29 (K): CB 29.937 29.937 32.542 -2.605 RESID 29 (K): H 7.435 7.435 7.371 0.064 RESID 30 (L): N 119.982 119.982 120.024 -0.042 RESID 30 (L): HA 4.000 4.000 3.836 0.164 RESID 30 (L): CA 54.748 54.748 57.278 -2.530 RESID 30 (L): CB 39.846 39.846 41.542 -1.696 RESID 30 (L): H 7.693 7.693 8.340 -0.647 RESID 31 (A): N 122.483 122.483 121.692 0.791 RESID 31 (A): HA 3.821 3.821 3.107 0.714 RESID 31 (A): CA 52.359 52.359 54.782 -2.422 RESID 31 (A): CB 14.583 14.583 18.217 -3.634 RESID 31 (A): H 8.858 8.858 8.144 0.714 RESID 32 (L): N 115.222 115.222 116.612 -1.390 RESID 32 (L): HA 3.980 3.980 4.043 -0.063 RESID 32 (L): CA 54.233 54.233 57.394 -3.160 RESID 32 (L): CB 39.599 39.599 41.446 -1.847 RESID 32 (L): H 7.094 7.094 7.637 -0.543 RESID 33 (K): N 116.981 116.981 121.701 -4.720 RESID 33 (K): HA 3.900 3.900 3.816 0.084 RESID 33 (K): CA 55.142 55.142 58.986 -3.845 RESID 33 (K): CB 30.916 30.916 32.003 -1.087 RESID 33 (K): H 7.060 7.060 7.538 -0.478 RESID 34 (Y): N 114.312 114.312 113.613 0.699 RESID 34 (Y): HA 4.612 4.612 4.548 0.064 RESID 34 (Y): CA 54.242 54.242 57.577 -3.335 RESID 34 (Y): CB 37.084 37.084 37.337 -0.252 RESID 34 (Y): H 7.597 7.597 7.598 -0.001 RESID 35 (H): N 120.482 120.482 122.128 -1.646 RESID 35 (H): HA 3.885 3.885 4.876 -0.991 RESID 35 (H): CA 52.948 52.948 57.247 -4.299 RESID 35 (H): CB 27.909 27.909 31.814 -3.905 RESID 35 (H): H 7.975 7.975 7.091 0.884 RESID 36 (P): HA 4.117 4.117 4.661 -0.544 RESID 36 (P): CA 61.891 61.891 65.006 -3.115 RESID 36 (P): CB 29.520 29.520 32.221 -2.701 RESID 37 (D): N 118.527 118.527 120.698 -2.171 RESID 37 (D): HA 4.348 4.348 4.494 -0.146 RESID 37 (D): CA 53.106 53.106 56.843 -3.737 RESID 37 (D): CB 37.719 37.719 41.039 -3.320 RESID 37 (D): H 9.770 9.770 8.484 1.286 RESID 38 (K): N 117.586 117.586 116.814 0.772 RESID 38 (K): HA 4.283 4.283 4.515 -0.232 RESID 38 (K): CA 53.226 53.226 55.861 -2.635 RESID 38 (K): CB 31.080 31.080 33.606 -2.526 RESID 38 (K): H 7.791 7.791 7.758 0.033 RESID 39 (N): N 116.510 116.510 117.671 -1.161 RESID 39 (N): HA 5.010 5.010 5.028 -0.018 RESID 39 (N): CA 47.845 47.845 51.621 -3.776 RESID 39 (N): CB 36.745 36.745 38.618 -1.873 RESID 39 (N): H 7.916 7.916 7.671 0.245 RESID 40 (P): HA 4.426 4.426 4.386 0.040 RESID 40 (P): CA 61.798 61.798 64.523 -2.725 RESID 40 (P): CB 29.565 29.565 31.962 -2.397 RESID 41 (N): N 115.783 115.783 116.933 -1.150 RESID 41 (N): HA 4.729 4.729 4.642 0.087 RESID 41 (N): CA 52.062 52.062 55.114 -3.052 RESID 41 (N): CB 36.392 36.392 39.086 -2.694 RESID 41 (N): H 8.391 8.391 8.406 -0.015 RESID 42 (E): N 119.335 119.335 118.032 1.303 RESID 42 (E): HA 4.698 4.698 4.578 0.120 RESID 42 (E): CA 53.495 53.495 55.727 -2.232 RESID 42 (E): CB 26.836 26.836 30.435 -3.599 RESID 42 (E): H 7.580 7.580 7.943 -0.363 RESID 43 (G): N 107.551 107.551 109.977 -2.426 RESID 43 (G): CA 45.288 45.288 47.349 -2.061 RESID 43 (G): H 8.109 8.109 7.945 0.164 RESID 44 (E): N 121.709 121.709 119.750 1.959 RESID 44 (E): HA 4.051 4.051 4.159 -0.108 RESID 44 (E): CA 56.566 56.566 58.290 -1.724 RESID 44 (E): CB 26.360 26.360 29.417 -3.057 RESID 44 (E): H 8.443 8.443 8.504 -0.061 RESID 45 (K): N 120.647 120.647 120.201 0.446 RESID 45 (K): HA 3.914 3.914 4.000 -0.086 RESID 45 (K): CA 55.930 55.930 58.876 -2.946 RESID 45 (K): CB 29.047 29.047 32.115 -3.068 RESID 45 (K): H 7.839 7.839 7.759 0.080 RESID 46 (F): N 118.569 118.569 119.496 -0.927 RESID 46 (F): HA 3.994 3.994 4.087 -0.093 RESID 46 (F): CA 59.107 59.107 60.277 -1.170 RESID 46 (F): CB 36.084 36.084 38.794 -2.710 RESID 46 (F): H 8.346 8.346 7.614 0.732 RESID 47 (K): N 120.958 120.958 118.531 2.427 RESID 47 (K): HA 3.811 3.811 3.815 -0.004 RESID 47 (K): CA 57.143 57.143 60.068 -2.925 RESID 47 (K): CB 29.440 29.440 32.195 -2.755 RESID 47 (K): H 8.091 8.091 7.997 0.094 RESID 48 (Q): N 118.516 118.516 117.598 0.918 RESID 48 (Q): HA 3.986 3.986 4.121 -0.135 RESID 48 (Q): CA 56.373 56.373 58.763 -2.390 RESID 48 (Q): CB 25.927 25.927 28.482 -2.554 RESID 48 (Q): H 7.596 7.596 7.692 -0.096 RESID 49 (I): N 118.711 118.711 120.638 -1.927 RESID 49 (I): HA 3.528 3.528 3.768 -0.240 RESID 49 (I): CA 62.328 62.328 65.335 -3.007 RESID 49 (I): CB 35.884 35.884 37.712 -1.827 RESID 49 (I): H 7.939 7.939 7.754 0.185 RESID 50 (S): N 116.047 116.047 114.469 1.578 RESID 50 (S): HA 3.922 3.922 4.420 -0.498 RESID 50 (S): CA 59.491 59.491 61.299 -1.808 RESID 50 (S): CB 59.808 59.808 63.262 -3.454 RESID 50 (S): H 8.020 8.020 8.436 -0.416 RESID 51 (Q): N 122.129 122.129 121.556 0.573 RESID 51 (Q): HA 3.777 3.777 3.991 -0.214 RESID 51 (Q): CA 55.978 55.978 58.582 -2.604 RESID 51 (Q): CB 25.891 25.891 28.441 -2.550 RESID 51 (Q): H 7.923 7.923 8.129 -0.206 RESID 52 (A): N 119.308 119.308 121.290 -1.982 RESID 52 (A): HA 2.614 2.614 3.237 -0.623 RESID 52 (A): CA 51.441 51.441 54.536 -3.095 RESID 52 (A): CB 15.853 15.853 18.226 -2.373 RESID 52 (A): H 7.321 7.321 7.638 -0.317 RESID 53 (Y): N 115.555 115.555 117.978 -2.423 RESID 53 (Y): HA 3.610 3.610 4.026 -0.416 RESID 53 (Y): CA 59.020 59.020 61.078 -2.058 RESID 53 (Y): CB 36.715 36.715 38.481 -1.766 RESID 53 (Y): H 7.986 7.986 8.545 -0.559 RESID 54 (E): N 121.368 121.368 117.719 3.649 RESID 54 (E): HA 3.324 3.324 3.955 -0.631 RESID 54 (E): CA 56.871 56.871 58.338 -1.467 RESID 54 (E): CB 26.479 26.479 28.931 -2.452 RESID 54 (E): H 8.151 8.151 7.584 0.567 RESID 55 (V): N 115.901 115.901 117.355 -1.454 RESID 55 (V): HA 3.358 3.358 3.593 -0.235 RESID 55 (V): CA 63.088 63.088 64.684 -1.596 RESID 55 (V): CB 29.367 29.367 31.056 -1.689 RESID 55 (V): H 6.804 6.804 7.159 -0.355 RESID 56 (L): N 111.319 111.319 113.979 -2.660 RESID 56 (L): HA 3.551 3.551 4.232 -0.681 RESID 56 (L): CA 53.895 53.895 53.986 -0.091 RESID 56 (L): CB 40.086 40.086 41.317 -1.231 RESID 56 (L): H 7.419 7.419 6.908 0.511 RESID 57 (S): N 108.463 108.463 114.506 -6.043 RESID 57 (S): HA 4.028 4.028 3.997 0.031 RESID 57 (S): CA 56.549 56.549 59.958 -3.409 RESID 57 (S): CB 60.356 60.356 63.523 -3.167 RESID 57 (S): H 7.688 7.688 7.115 0.573 RESID 58 (D): N 124.374 124.374 123.610 0.764 RESID 58 (D): HA 4.650 4.650 4.545 0.105 RESID 58 (D): CA 49.698 49.698 54.047 -4.349 RESID 58 (D): CB 40.799 40.799 41.980 -1.181 RESID 58 (D): H 6.864 6.864 7.432 -0.568 RESID 59 (A): N 127.320 127.320 130.734 -3.414 RESID 59 (A): HA 3.832 3.832 3.937 -0.105 RESID 59 (A): CA 53.276 53.276 55.590 -2.313 RESID 59 (A): CB 16.084 16.084 18.799 -2.715 RESID 59 (A): H 8.701 8.701 8.708 -0.007 RESID 60 (K): N 117.035 117.035 116.774 0.261 RESID 60 (K): HA 4.153 4.153 4.126 0.027 RESID 60 (K): CA 55.928 55.928 58.719 -2.791 RESID 60 (K): CB 29.180 29.180 31.956 -2.776 RESID 60 (K): H 7.929 7.929 8.359 -0.430 RESID 61 (K): N 121.368 121.368 120.020 1.348 RESID 61 (K): HA 3.940 3.940 3.963 -0.023 RESID 61 (K): CA 57.395 57.395 59.510 -2.115 RESID 61 (K): CB 30.091 30.091 32.084 -1.992 RESID 61 (K): H 8.199 8.199 7.244 0.955 RESID 62 (R): N 122.685 122.685 119.827 2.858 RESID 62 (R): HA 3.654 3.654 4.034 -0.380 RESID 62 (R): CA 57.517 57.517 59.582 -2.065 RESID 62 (R): CB 27.137 27.137 30.165 -3.028 RESID 62 (R): H 9.319 9.319 8.188 1.131 RESID 63 (E): N 118.399 118.399 119.147 -0.748 RESID 63 (E): HA 4.081 4.081 4.125 -0.044 RESID 63 (E): CA 56.801 56.801 59.373 -2.572 RESID 63 (E): CB 27.009 27.009 29.439 -2.430 RESID 63 (E): H 7.560 7.560 8.164 -0.604 RESID 64 (L): N 118.074 118.074 118.585 -0.511 RESID 64 (L): HA 3.991 3.991 4.293 -0.302 RESID 64 (L): CA 55.055 55.055 56.217 -1.162 RESID 64 (L): CB 39.225 39.225 41.713 -2.488 RESID 64 (L): H 7.415 7.415 7.627 -0.212 RESID 65 (Y): N 122.761 122.761 121.831 0.930 RESID 65 (Y): HA 4.079 4.079 3.976 0.103 RESID 65 (Y): CA 58.905 58.905 61.392 -2.487 RESID 65 (Y): CB 36.148 36.148 38.334 -2.186 RESID 65 (Y): H 8.382 8.382 8.057 0.325 RESID 66 (D): N 120.746 120.746 118.107 2.639 RESID 66 (D): HA 4.412 4.412 4.279 0.133 RESID 66 (D): CA 53.927 53.927 56.589 -2.662 RESID 66 (D): CB 37.777 37.777 41.153 -3.376 RESID 66 (D): H 9.010 9.010 8.450 0.560 RESID 67 (K): N 117.724 117.724 115.980 1.744 RESID 67 (K): HA 4.198 4.198 4.441 -0.243 RESID 67 (K): CA 54.612 54.612 56.720 -2.108 RESID 67 (K): CB 30.362 30.362 34.693 -4.331 RESID 67 (K): H 7.640 7.640 7.686 -0.046 RESID 68 (G): N 107.203 107.203 107.155 0.048 RESID 68 (G): CA 43.056 43.056 45.031 -1.975 RESID 68 (G): H 7.733 7.733 8.474 -0.741 RESID 69 (G): N 108.442 108.442 110.364 -1.922 RESID 69 (G): CA 42.278 42.278 46.378 -4.100 RESID 69 (G): H 8.229 8.229 8.245 -0.016 RESID 70 (E): N 120.450 120.450 120.233 0.217 RESID 70 (E): HA 4.209 4.209 4.514 -0.305 RESID 70 (E): CA 53.932 53.932 55.876 -1.944 RESID 70 (E): CB 27.803 27.803 30.191 -2.388 RESID 70 (E): H 8.100 8.100 8.072 0.028 N HA C CA CB H RESID 3 (V): -2.782 0.103 ----- -4.434 -1.410 0.333 RESID 4 (K): -2.352 -0.331 ----- -2.067 -2.620 -0.259 RESID 5 (E): 2.308 -0.286 ----- -2.659 -2.242 0.573 RESID 6 (T): -1.698 0.125 ----- -1.766 -3.287 0.347 RESID 7 (T): 2.687 0.278 ----- -1.069 -9.527 0.381 RESID 8 (Y): -4.385 -0.109 ----- -3.147 -0.808 -0.578 RESID 9 (Y): -4.995 -0.809 ----- -1.327 -6.050 -1.576 RESID 10 (D): -3.037 -0.262 ----- -2.453 -2.795 -0.687 RESID 11 (V): -0.026 -0.193 ----- -2.523 -3.100 0.460 RESID 12 (L): -1.358 -0.274 ----- -2.376 -1.800 -0.837 RESID 13 (G): 0.923 ----- ----- -1.918 ----- 0.129 RESID 14 (V): -9.780 0.367 ----- -4.487 -3.140 0.111 RESID 15 (K): -7.671 -0.004 ----- -2.721 1.481 -0.178 RESID 16 (P): ----- -0.927 ----- -3.642 -2.449 ----- RESID 17 (N): -4.407 0.032 ----- -4.155 -3.400 -0.822 RESID 18 (A): 1.213 -0.241 ----- -1.823 -3.246 0.258 RESID 19 (T): -0.030 -0.127 ----- -2.495 -2.017 -0.114 RESID 20 (Q): -0.507 -0.089 ----- -2.657 -2.777 0.069 RESID 21 (E): 0.868 -0.214 ----- -1.964 -2.778 -0.339 RESID 22 (E): -1.144 -0.226 ----- -2.194 -1.978 -0.311 RESID 23 (L): -0.200 -0.053 ----- -2.849 -1.930 0.121 RESID 24 (K): 0.178 -0.167 ----- -2.207 -2.262 0.428 RESID 25 (K): -0.128 -0.141 ----- -2.202 -2.046 -0.329 RESID 26 (A): -0.169 0.087 ----- -2.808 -2.184 -0.440 RESID 27 (Y): -2.731 -0.210 ----- -3.260 -2.021 -0.009 RESID 28 (R): 0.633 -0.486 ----- -2.562 -2.624 -0.290 RESID 29 (K): -2.764 -0.222 ----- -2.306 -2.605 0.064 RESID 30 (L): -0.042 0.164 ----- -2.530 -1.696 -0.647 RESID 31 (A): 0.791 0.714 ----- -2.422 -3.634 0.714 RESID 32 (L): -1.390 -0.063 ----- -3.160 -1.847 -0.543 RESID 33 (K): -4.720 0.084 ----- -3.845 -1.087 -0.478 RESID 34 (Y): 0.699 0.064 ----- -3.335 -0.252 -0.001 RESID 35 (H): -1.646 -0.991 ----- -4.299 -3.905 0.884 RESID 36 (P): ----- -0.544 ----- -3.115 -2.701 ----- RESID 37 (D): -2.171 -0.146 ----- -3.737 -3.320 1.286 RESID 38 (K): 0.772 -0.232 ----- -2.635 -2.526 0.033 RESID 39 (N): -1.161 -0.018 ----- -3.776 -1.873 0.245 RESID 40 (P): ----- 0.040 ----- -2.725 -2.397 ----- RESID 41 (N): -1.150 0.087 ----- -3.052 -2.694 -0.015 RESID 42 (E): 1.303 0.120 ----- -2.232 -3.599 -0.363 RESID 43 (G): -2.426 ----- ----- -2.061 ----- 0.164 RESID 44 (E): 1.959 -0.108 ----- -1.724 -3.057 -0.061 RESID 45 (K): 0.446 -0.086 ----- -2.946 -3.068 0.080 RESID 46 (F): -0.927 -0.093 ----- -1.170 -2.710 0.732 RESID 47 (K): 2.427 -0.004 ----- -2.925 -2.755 0.094 RESID 48 (Q): 0.918 -0.135 ----- -2.390 -2.554 -0.096 RESID 49 (I): -1.927 -0.240 ----- -3.007 -1.827 0.185 RESID 50 (S): 1.578 -0.498 ----- -1.808 -3.454 -0.416 RESID 51 (Q): 0.573 -0.214 ----- -2.604 -2.550 -0.206 RESID 52 (A): -1.982 -0.623 ----- -3.095 -2.373 -0.317 RESID 53 (Y): -2.423 -0.416 ----- -2.058 -1.766 -0.559 RESID 54 (E): 3.649 -0.631 ----- -1.467 -2.452 0.567 RESID 55 (V): -1.454 -0.235 ----- -1.596 -1.689 -0.355 RESID 56 (L): -2.660 -0.681 ----- -0.091 -1.231 0.511 RESID 57 (S): -6.043 0.031 ----- -3.409 -3.167 0.573 RESID 58 (D): 0.764 0.105 ----- -4.349 -1.181 -0.568 RESID 59 (A): -3.414 -0.105 ----- -2.313 -2.715 -0.007 RESID 60 (K): 0.261 0.027 ----- -2.791 -2.776 -0.430 RESID 61 (K): 1.348 -0.023 ----- -2.115 -1.992 0.955 RESID 62 (R): 2.858 -0.380 ----- -2.065 -3.028 1.131 RESID 63 (E): -0.748 -0.044 ----- -2.572 -2.430 -0.604 RESID 64 (L): -0.511 -0.302 ----- -1.162 -2.488 -0.212 RESID 65 (Y): 0.930 0.103 ----- -2.487 -2.186 0.325 RESID 66 (D): 2.639 0.133 ----- -2.662 -3.376 0.560 RESID 67 (K): 1.744 -0.243 ----- -2.108 -4.331 -0.046 RESID 68 (G): 0.048 ----- ----- -1.975 ----- -0.741 RESID 69 (G): -1.922 ----- ----- -4.100 ----- -0.016 RESID 70 (E): 0.217 -0.305 ----- -1.944 -2.388 0.028 DATA CS_STAT_INFO N RMS: 2.609 ppm Count: 66 Average Difference: 0.795 +/- 2.504 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 65 Average Difference: 0.162 +/- 0.292 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: 2.718 ppm Count: 69 Average Difference: 2.581 +/- 0.859 ppm DATA CS_STAT_INFO CB RMS: 2.923 ppm Count: 65 Average Difference: 2.601 +/- 1.343 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 66 Average Difference: 0.014 +/- 0.513 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (M): N 121.418 121.418 118.945 2.473 RESID 2 (M): HA 4.407 4.407 4.765 -0.358 RESID 2 (M): CA 53.075 53.075 54.701 -1.626 RESID 2 (M): CB 30.729 30.729 33.710 -2.981 RESID 2 (M): H 8.153 8.153 7.984 0.169 RESID 3 (V): N 121.368 121.368 125.274 -3.906 RESID 3 (V): HA 4.084 4.084 3.982 0.102 RESID 3 (V): CA 59.255 59.255 63.424 -4.169 RESID 3 (V): CB 30.362 30.362 31.359 -0.997 RESID 3 (V): H 8.154 8.154 8.050 0.104 RESID 4 (K): N 126.046 126.046 125.921 0.125 RESID 4 (K): HA 4.166 4.166 4.474 -0.308 RESID 4 (K): CA 53.906 53.906 56.144 -2.238 RESID 4 (K): CB 30.454 30.454 33.210 -2.756 RESID 4 (K): H 8.350 8.350 8.687 -0.337 RESID 5 (E): N 122.437 122.437 121.202 1.235 RESID 5 (E): HA 4.327 4.327 4.576 -0.249 RESID 5 (E): CA 53.477 53.477 55.961 -2.484 RESID 5 (E): CB 28.171 28.171 31.002 -2.831 RESID 5 (E): H 8.515 8.515 8.056 0.459 RESID 6 (T): N 114.535 114.535 114.909 -0.374 RESID 6 (T): HA 4.543 4.543 4.657 -0.114 RESID 6 (T): CA 59.305 59.305 61.130 -1.825 RESID 6 (T): CB 67.029 67.029 70.886 -3.857 RESID 6 (T): H 8.374 8.374 8.000 0.374 RESID 7 (T): N 117.101 117.101 115.604 1.497 RESID 7 (T): HA 4.544 4.544 4.164 0.380 RESID 7 (T): CA 59.246 59.246 61.076 -1.830 RESID 7 (T): CB 60.148 60.148 69.914 -9.766 RESID 7 (T): H 8.600 8.600 8.340 0.260 RESID 8 (Y): N 117.507 117.507 120.087 -2.580 RESID 8 (Y): HA 4.291 4.291 4.238 0.053 RESID 8 (Y): CA 54.876 54.876 60.096 -5.220 RESID 8 (Y): CB 34.404 34.404 37.621 -3.217 RESID 8 (Y): H 8.270 8.270 8.638 -0.368 RESID 9 (Y): N 115.054 115.054 118.303 -3.249 RESID 9 (Y): HA 3.760 3.760 4.202 -0.442 RESID 9 (Y): CA 58.792 58.792 62.838 -4.046 RESID 9 (Y): CB 33.994 33.994 37.771 -3.777 RESID 9 (Y): H 7.026 7.026 7.958 -0.932 RESID 10 (D): N 119.619 119.619 118.479 1.140 RESID 10 (D): HA 4.387 4.387 4.604 -0.217 RESID 10 (D): CA 54.822 54.822 57.234 -2.412 RESID 10 (D): CB 38.028 38.028 40.831 -2.803 RESID 10 (D): H 7.803 7.803 7.999 -0.196 RESID 11 (V): N 119.730 119.730 120.393 -0.663 RESID 11 (V): HA 3.617 3.617 3.805 -0.188 RESID 11 (V): CA 63.106 63.106 65.723 -2.617 RESID 11 (V): CB 29.054 29.054 31.767 -2.713 RESID 11 (V): H 8.068 8.068 7.648 0.420 RESID 12 (L): N 115.420 115.420 117.268 -1.848 RESID 12 (L): HA 4.265 4.265 4.360 -0.095 RESID 12 (L): CA 51.804 51.804 54.845 -3.041 RESID 12 (L): CB 40.361 40.361 42.094 -1.733 RESID 12 (L): H 6.822 6.822 7.617 -0.795 RESID 13 (G): N 108.195 108.195 107.695 0.500 RESID 13 (G): CA 43.828 43.828 45.959 -2.131 RESID 13 (G): H 7.877 7.877 7.782 0.095 RESID 14 (V): N 110.659 110.659 120.848 -10.189 RESID 14 (V): HA 4.761 4.761 4.367 0.394 RESID 14 (V): CA 55.615 55.615 60.231 -4.617 RESID 14 (V): CB 32.437 32.437 34.382 -1.945 RESID 14 (V): H 7.802 7.802 7.651 0.151 RESID 15 (K): N 119.857 119.857 127.999 -8.142 RESID 15 (K): HA 4.484 4.484 4.345 0.139 RESID 15 (K): CA 51.224 51.224 54.914 -3.690 RESID 15 (K): CB 32.423 32.423 30.946 1.477 RESID 15 (K): H 8.325 8.325 8.549 -0.224 RESID 16 (P): HA 2.404 2.404 3.300 -0.896 RESID 16 (P): CA 60.642 60.642 64.097 -3.456 RESID 16 (P): CB 29.307 29.307 31.746 -2.439 RESID 17 (N): N 111.653 111.653 115.880 -4.227 RESID 17 (N): HA 4.514 4.514 4.496 0.018 RESID 17 (N): CA 48.781 48.781 53.110 -4.329 RESID 17 (N): CB 34.279 34.279 38.032 -3.753 RESID 17 (N): H 7.124 7.124 7.936 -0.812 RESID 18 (A): N 122.824 122.824 123.361 -0.537 RESID 18 (A): HA 4.317 4.317 4.362 -0.045 RESID 18 (A): CA 50.252 50.252 52.578 -2.326 RESID 18 (A): CB 16.680 16.680 19.465 -2.785 RESID 18 (A): H 7.639 7.639 7.638 0.001 RESID 19 (T): N 113.477 113.477 115.422 -1.945 RESID 19 (T): HA 4.481 4.481 4.529 -0.048 RESID 19 (T): CA 57.927 57.927 60.158 -2.231 RESID 19 (T): CB 68.526 68.526 70.574 -2.048 RESID 19 (T): H 8.831 8.831 8.008 0.823 RESID 20 (Q): N 119.439 119.439 120.925 -1.486 RESID 20 (Q): HA 4.012 4.012 4.055 -0.043 RESID 20 (Q): CA 56.748 56.748 59.654 -2.906 RESID 20 (Q): CB 25.303 25.303 28.218 -2.916 RESID 20 (Q): H 9.015 9.015 8.959 0.056 RESID 21 (E): N 119.296 119.296 118.754 0.542 RESID 21 (E): HA 4.045 4.045 4.112 -0.067 RESID 21 (E): CA 57.062 57.062 59.734 -2.672 RESID 21 (E): CB 26.681 26.681 28.873 -2.192 RESID 21 (E): H 8.545 8.545 8.961 -0.416 RESID 22 (E): N 120.581 120.581 120.204 0.377 RESID 22 (E): HA 3.893 3.893 4.162 -0.269 RESID 22 (E): CA 56.872 56.872 58.639 -1.767 RESID 22 (E): CB 27.504 27.504 29.345 -1.841 RESID 22 (E): H 7.769 7.769 7.802 -0.033 RESID 23 (L): N 120.537 120.537 121.345 -0.808 RESID 23 (L): HA 3.943 3.943 4.079 -0.136 RESID 23 (L): CA 55.901 55.901 58.593 -2.692 RESID 23 (L): CB 39.989 39.989 41.165 -1.176 RESID 23 (L): H 8.461 8.461 8.839 -0.378 RESID 24 (K): N 119.064 119.064 118.790 0.274 RESID 24 (K): HA 3.985 3.985 4.042 -0.057 RESID 24 (K): CA 57.568 57.568 60.042 -2.474 RESID 24 (K): CB 30.049 30.049 32.391 -2.342 RESID 24 (K): H 8.065 8.065 7.823 0.242 RESID 25 (K): N 118.468 118.468 118.718 -0.250 RESID 25 (K): HA 3.876 3.876 4.048 -0.172 RESID 25 (K): CA 57.193 57.193 59.421 -2.228 RESID 25 (K): CB 30.344 30.344 32.444 -2.100 RESID 25 (K): H 7.987 7.987 8.066 -0.079 RESID 26 (A): N 122.161 122.161 121.734 0.427 RESID 26 (A): HA 4.099 4.099 4.100 -0.001 RESID 26 (A): CA 52.471 52.471 54.731 -2.260 RESID 26 (A): CB 16.262 16.262 18.614 -2.352 RESID 26 (A): H 7.912 7.912 8.129 -0.217 RESID 27 (Y): N 117.724 117.724 120.725 -3.001 RESID 27 (Y): HA 3.802 3.802 3.926 -0.124 RESID 27 (Y): CA 58.801 58.801 61.091 -2.290 RESID 27 (Y): CB 36.304 36.304 38.061 -1.757 RESID 27 (Y): H 8.380 8.380 8.583 -0.203 RESID 28 (R): N 117.279 117.279 118.444 -1.165 RESID 28 (R): HA 3.474 3.474 3.597 -0.123 RESID 28 (R): CA 56.617 56.617 59.299 -2.682 RESID 28 (R): CB 27.058 27.058 29.952 -2.894 RESID 28 (R): H 8.241 8.241 7.987 0.254 RESID 29 (K): N 117.208 117.208 118.480 -1.272 RESID 29 (K): HA 3.899 3.899 4.072 -0.173 RESID 29 (K): CA 56.736 56.736 58.980 -2.244 RESID 29 (K): CB 29.937 29.937 31.792 -1.855 RESID 29 (K): H 7.435 7.435 7.478 -0.043 RESID 30 (L): N 119.982 119.982 120.669 -0.687 RESID 30 (L): HA 4.000 4.000 3.892 0.108 RESID 30 (L): CA 54.748 54.748 56.998 -2.250 RESID 30 (L): CB 39.846 39.846 41.526 -1.680 RESID 30 (L): H 7.693 7.693 7.519 0.174 RESID 31 (A): N 122.483 122.483 122.444 0.039 RESID 31 (A): HA 3.821 3.821 3.412 0.409 RESID 31 (A): CA 52.359 52.359 54.921 -2.562 RESID 31 (A): CB 14.583 14.583 18.109 -3.526 RESID 31 (A): H 8.858 8.858 8.147 0.711 RESID 32 (L): N 115.222 115.222 117.811 -2.589 RESID 32 (L): HA 3.980 3.980 3.926 0.054 RESID 32 (L): CA 54.233 54.233 58.567 -4.334 RESID 32 (L): CB 39.599 39.599 41.510 -1.911 RESID 32 (L): H 7.094 7.094 7.833 -0.739 RESID 33 (K): N 116.981 116.981 120.087 -3.106 RESID 33 (K): HA 3.900 3.900 3.826 0.074 RESID 33 (K): CA 55.142 55.142 58.925 -3.783 RESID 33 (K): CB 30.916 30.916 32.140 -1.224 RESID 33 (K): H 7.060 7.060 7.397 -0.337 RESID 34 (Y): N 114.312 114.312 112.683 1.629 RESID 34 (Y): HA 4.612 4.612 4.674 -0.062 RESID 34 (Y): CA 54.242 54.242 56.929 -2.687 RESID 34 (Y): CB 37.084 37.084 38.095 -1.011 RESID 34 (Y): H 7.597 7.597 7.808 -0.211 RESID 35 (H): N 120.482 120.482 122.174 -1.692 RESID 35 (H): HA 3.885 3.885 4.872 -0.987 RESID 35 (H): CA 52.948 52.948 56.673 -3.725 RESID 35 (H): CB 27.909 27.909 31.993 -4.084 RESID 35 (H): H 7.975 7.975 7.364 0.611 RESID 36 (P): HA 4.117 4.117 4.374 -0.257 RESID 36 (P): CA 61.891 61.891 64.898 -3.007 RESID 36 (P): CB 29.520 29.520 32.126 -2.606 RESID 37 (D): N 118.527 118.527 118.926 -0.399 RESID 37 (D): HA 4.348 4.348 4.473 -0.125 RESID 37 (D): CA 53.106 53.106 56.582 -3.476 RESID 37 (D): CB 37.719 37.719 41.094 -3.375 RESID 37 (D): H 9.770 9.770 7.998 1.772 RESID 38 (K): N 117.586 117.586 115.255 2.331 RESID 38 (K): HA 4.283 4.283 4.585 -0.302 RESID 38 (K): CA 53.226 53.226 55.241 -2.015 RESID 38 (K): CB 31.080 31.080 34.271 -3.191 RESID 38 (K): H 7.791 7.791 7.870 -0.079 RESID 39 (N): N 116.510 116.510 118.649 -2.139 RESID 39 (N): HA 5.010 5.010 5.109 -0.099 RESID 39 (N): CA 47.845 47.845 50.869 -3.024 RESID 39 (N): CB 36.745 36.745 39.401 -2.655 RESID 39 (N): H 7.916 7.916 7.931 -0.015 RESID 40 (P): HA 4.426 4.426 4.619 -0.193 RESID 40 (P): CA 61.798 61.798 64.461 -2.663 RESID 40 (P): CB 29.565 29.565 32.234 -2.669 RESID 41 (N): N 115.783 115.783 117.555 -1.772 RESID 41 (N): HA 4.729 4.729 4.659 0.070 RESID 41 (N): CA 52.062 52.062 54.677 -2.615 RESID 41 (N): CB 36.392 36.392 38.367 -1.975 RESID 41 (N): H 8.391 8.391 8.318 0.073 RESID 42 (E): N 119.335 119.335 119.576 -0.241 RESID 42 (E): HA 4.698 4.698 4.473 0.225 RESID 42 (E): CA 53.495 53.495 56.050 -2.555 RESID 42 (E): CB 26.836 26.836 29.485 -2.649 RESID 42 (E): H 7.580 7.580 8.044 -0.464 RESID 43 (G): N 107.551 107.551 109.346 -1.795 RESID 43 (G): CA 45.288 45.288 46.788 -1.500 RESID 43 (G): H 8.109 8.109 8.238 -0.129 RESID 44 (E): N 121.709 121.709 120.563 1.146 RESID 44 (E): HA 4.051 4.051 4.199 -0.148 RESID 44 (E): CA 56.566 56.566 58.427 -1.861 RESID 44 (E): CB 26.360 26.360 29.349 -2.989 RESID 44 (E): H 8.443 8.443 8.376 0.067 RESID 45 (K): N 120.647 120.647 119.599 1.048 RESID 45 (K): HA 3.914 3.914 3.933 -0.019 RESID 45 (K): CA 55.930 55.930 58.860 -2.930 RESID 45 (K): CB 29.047 29.047 31.917 -2.870 RESID 45 (K): H 7.839 7.839 8.101 -0.262 RESID 46 (F): N 118.569 118.569 119.196 -0.627 RESID 46 (F): HA 3.994 3.994 4.111 -0.117 RESID 46 (F): CA 59.107 59.107 61.129 -2.022 RESID 46 (F): CB 36.084 36.084 39.065 -2.981 RESID 46 (F): H 8.346 8.346 7.505 0.841 RESID 47 (K): N 120.958 120.958 119.232 1.726 RESID 47 (K): HA 3.811 3.811 4.028 -0.217 RESID 47 (K): CA 57.143 57.143 59.586 -2.442 RESID 47 (K): CB 29.440 29.440 31.683 -2.243 RESID 47 (K): H 8.091 8.091 8.234 -0.143 RESID 48 (Q): N 118.516 118.516 118.048 0.468 RESID 48 (Q): HA 3.986 3.986 4.194 -0.208 RESID 48 (Q): CA 56.373 56.373 58.749 -2.376 RESID 48 (Q): CB 25.927 25.927 28.811 -2.884 RESID 48 (Q): H 7.596 7.596 7.785 -0.189 RESID 49 (I): N 118.711 118.711 120.342 -1.631 RESID 49 (I): HA 3.528 3.528 3.693 -0.165 RESID 49 (I): CA 62.328 62.328 65.394 -3.066 RESID 49 (I): CB 35.884 35.884 37.587 -1.703 RESID 49 (I): H 7.939 7.939 8.067 -0.128 RESID 50 (S): N 116.047 116.047 115.976 0.071 RESID 50 (S): HA 3.922 3.922 4.199 -0.277 RESID 50 (S): CA 59.491 59.491 61.745 -2.254 RESID 50 (S): CB 59.808 59.808 62.869 -3.061 RESID 50 (S): H 8.020 8.020 8.440 -0.420 RESID 51 (Q): N 122.129 122.129 122.153 -0.024 RESID 51 (Q): HA 3.777 3.777 3.878 -0.101 RESID 51 (Q): CA 55.978 55.978 58.969 -2.991 RESID 51 (Q): CB 25.891 25.891 28.638 -2.747 RESID 51 (Q): H 7.923 7.923 8.259 -0.336 RESID 52 (A): N 119.308 119.308 120.744 -1.436 RESID 52 (A): HA 2.614 2.614 3.479 -0.865 RESID 52 (A): CA 51.441 51.441 54.523 -3.082 RESID 52 (A): CB 15.853 15.853 18.406 -2.553 RESID 52 (A): H 7.321 7.321 7.546 -0.225 RESID 53 (Y): N 115.555 115.555 119.308 -3.753 RESID 53 (Y): HA 3.610 3.610 4.019 -0.409 RESID 53 (Y): CA 59.020 59.020 60.223 -1.203 RESID 53 (Y): CB 36.715 36.715 38.505 -1.790 RESID 53 (Y): H 7.986 7.986 8.629 -0.643 RESID 54 (E): N 121.368 121.368 120.858 0.510 RESID 54 (E): HA 3.324 3.324 3.829 -0.505 RESID 54 (E): CA 56.871 56.871 59.789 -2.918 RESID 54 (E): CB 26.479 26.479 29.168 -2.688 RESID 54 (E): H 8.151 8.151 7.690 0.461 RESID 55 (V): N 115.901 115.901 119.296 -3.395 RESID 55 (V): HA 3.358 3.358 3.591 -0.233 RESID 55 (V): CA 63.088 63.088 65.845 -2.757 RESID 55 (V): CB 29.367 29.367 31.195 -1.828 RESID 55 (V): H 6.804 6.804 7.135 -0.331 RESID 56 (L): N 111.319 111.319 114.834 -3.515 RESID 56 (L): HA 3.551 3.551 4.110 -0.559 RESID 56 (L): CA 53.895 53.895 54.228 -0.334 RESID 56 (L): CB 40.086 40.086 40.136 -0.050 RESID 56 (L): H 7.419 7.419 7.019 0.400 RESID 57 (S): N 108.463 108.463 112.662 -4.199 RESID 57 (S): HA 4.028 4.028 4.159 -0.131 RESID 57 (S): CA 56.549 56.549 58.892 -2.344 RESID 57 (S): CB 60.356 60.356 64.234 -3.878 RESID 57 (S): H 7.688 7.688 7.179 0.509 RESID 58 (D): N 124.374 124.374 120.852 3.522 RESID 58 (D): HA 4.650 4.650 4.772 -0.122 RESID 58 (D): CA 49.698 49.698 52.934 -3.236 RESID 58 (D): CB 40.799 40.799 43.508 -2.709 RESID 58 (D): H 6.864 6.864 7.232 -0.368 RESID 59 (A): N 127.320 127.320 129.840 -2.520 RESID 59 (A): HA 3.832 3.832 4.043 -0.211 RESID 59 (A): CA 53.276 53.276 55.017 -1.741 RESID 59 (A): CB 16.084 16.084 19.065 -2.981 RESID 59 (A): H 8.701 8.701 8.720 -0.019 RESID 60 (K): N 117.035 117.035 118.783 -1.748 RESID 60 (K): HA 4.153 4.153 4.054 0.099 RESID 60 (K): CA 55.928 55.928 58.695 -2.767 RESID 60 (K): CB 29.180 29.180 31.887 -2.707 RESID 60 (K): H 7.929 7.929 8.609 -0.680 RESID 61 (K): N 121.368 121.368 118.776 2.592 RESID 61 (K): HA 3.940 3.940 4.116 -0.176 RESID 61 (K): CA 57.395 57.395 59.394 -1.999 RESID 61 (K): CB 30.091 30.091 32.155 -2.064 RESID 61 (K): H 8.199 8.199 7.869 0.330 RESID 62 (R): N 122.685 122.685 120.314 2.371 RESID 62 (R): HA 3.654 3.654 4.032 -0.378 RESID 62 (R): CA 57.517 57.517 59.480 -1.963 RESID 62 (R): CB 27.137 27.137 30.198 -3.061 RESID 62 (R): H 9.319 9.319 8.393 0.926 RESID 63 (E): N 118.399 118.399 118.706 -0.307 RESID 63 (E): HA 4.081 4.081 4.135 -0.054 RESID 63 (E): CA 56.801 56.801 59.132 -2.331 RESID 63 (E): CB 27.009 27.009 29.477 -2.468 RESID 63 (E): H 7.560 7.560 8.408 -0.848 RESID 64 (L): N 118.074 118.074 119.363 -1.289 RESID 64 (L): HA 3.991 3.991 4.236 -0.245 RESID 64 (L): CA 55.055 55.055 57.056 -2.001 RESID 64 (L): CB 39.225 39.225 41.866 -2.641 RESID 64 (L): H 7.415 7.415 7.742 -0.327 RESID 65 (Y): N 122.761 122.761 121.121 1.640 RESID 65 (Y): HA 4.079 4.079 4.052 0.027 RESID 65 (Y): CA 58.905 58.905 61.451 -2.546 RESID 65 (Y): CB 36.148 36.148 38.224 -2.076 RESID 65 (Y): H 8.382 8.382 8.207 0.175 RESID 66 (D): N 120.746 120.746 120.461 0.285 RESID 66 (D): HA 4.412 4.412 4.305 0.107 RESID 66 (D): CA 53.927 53.927 56.865 -2.938 RESID 66 (D): CB 37.777 37.777 40.999 -3.222 RESID 66 (D): H 9.010 9.010 8.810 0.200 RESID 67 (K): N 117.724 117.724 116.683 1.041 RESID 67 (K): HA 4.198 4.198 4.446 -0.248 RESID 67 (K): CA 54.612 54.612 55.495 -0.883 RESID 67 (K): CB 30.362 30.362 32.405 -2.043 RESID 67 (K): H 7.640 7.640 7.428 0.212 RESID 68 (G): N 107.203 107.203 108.518 -1.315 RESID 68 (G): CA 43.056 43.056 44.864 -1.808 RESID 68 (G): H 7.733 7.733 7.892 -0.159 RESID 69 (G): N 108.442 108.442 107.213 1.229 RESID 69 (G): CA 42.278 42.278 46.018 -3.740 RESID 69 (G): H 8.229 8.229 8.119 0.110 RESID 70 (E): N 120.450 120.450 118.622 1.828 RESID 70 (E): HA 4.209 4.209 4.418 -0.209 RESID 70 (E): CA 53.932 53.932 56.311 -2.379 RESID 70 (E): CB 27.803 27.803 30.908 -3.105 RESID 70 (E): H 8.100 8.100 7.959 0.141 N HA C CA CB H RESID 3 (V): -3.906 0.102 ----- -4.169 -0.997 0.104 RESID 4 (K): 0.125 -0.308 ----- -2.238 -2.756 -0.337 RESID 5 (E): 1.235 -0.249 ----- -2.484 -2.831 0.459 RESID 6 (T): -0.374 -0.114 ----- -1.825 -3.857 0.374 RESID 7 (T): 1.497 0.380 ----- -1.830 -9.766 0.260 RESID 8 (Y): -2.580 0.053 ----- -5.220 -3.217 -0.368 RESID 9 (Y): -3.249 -0.442 ----- -4.046 -3.777 -0.932 RESID 10 (D): 1.140 -0.217 ----- -2.412 -2.803 -0.196 RESID 11 (V): -0.663 -0.188 ----- -2.617 -2.713 0.420 RESID 12 (L): -1.848 -0.095 ----- -3.041 -1.733 -0.795 RESID 13 (G): 0.500 ----- ----- -2.131 ----- 0.095 RESID 14 (V): -10.189 0.394 ----- -4.617 -1.945 0.151 RESID 15 (K): -8.142 0.139 ----- -3.690 1.477 -0.224 RESID 16 (P): ----- -0.896 ----- -3.456 -2.439 ----- RESID 17 (N): -4.227 0.018 ----- -4.329 -3.753 -0.812 RESID 18 (A): -0.537 -0.045 ----- -2.326 -2.785 0.001 RESID 19 (T): -1.945 -0.048 ----- -2.231 -2.048 0.823 RESID 20 (Q): -1.486 -0.043 ----- -2.906 -2.916 0.056 RESID 21 (E): 0.542 -0.067 ----- -2.672 -2.192 -0.416 RESID 22 (E): 0.377 -0.269 ----- -1.767 -1.841 -0.033 RESID 23 (L): -0.808 -0.136 ----- -2.692 -1.176 -0.378 RESID 24 (K): 0.274 -0.057 ----- -2.474 -2.342 0.242 RESID 25 (K): -0.250 -0.172 ----- -2.228 -2.100 -0.079 RESID 26 (A): 0.427 -0.001 ----- -2.260 -2.352 -0.217 RESID 27 (Y): -3.001 -0.124 ----- -2.290 -1.757 -0.203 RESID 28 (R): -1.165 -0.123 ----- -2.682 -2.894 0.254 RESID 29 (K): -1.272 -0.173 ----- -2.244 -1.855 -0.043 RESID 30 (L): -0.687 0.108 ----- -2.250 -1.680 0.174 RESID 31 (A): 0.039 0.409 ----- -2.562 -3.526 0.711 RESID 32 (L): -2.589 0.054 ----- -4.334 -1.911 -0.739 RESID 33 (K): -3.106 0.074 ----- -3.783 -1.224 -0.337 RESID 34 (Y): 1.629 -0.062 ----- -2.687 -1.011 -0.211 RESID 35 (H): -1.692 -0.987 ----- -3.725 -4.084 0.611 RESID 36 (P): ----- -0.257 ----- -3.007 -2.606 ----- RESID 37 (D): -0.399 -0.125 ----- -3.476 -3.375 1.772 RESID 38 (K): 2.331 -0.302 ----- -2.015 -3.191 -0.079 RESID 39 (N): -2.139 -0.099 ----- -3.024 -2.655 -0.015 RESID 40 (P): ----- -0.193 ----- -2.663 -2.669 ----- RESID 41 (N): -1.772 0.070 ----- -2.615 -1.975 0.073 RESID 42 (E): -0.241 0.225 ----- -2.555 -2.649 -0.464 RESID 43 (G): -1.795 ----- ----- -1.500 ----- -0.129 RESID 44 (E): 1.146 -0.148 ----- -1.861 -2.989 0.067 RESID 45 (K): 1.048 -0.019 ----- -2.930 -2.870 -0.262 RESID 46 (F): -0.627 -0.117 ----- -2.022 -2.981 0.841 RESID 47 (K): 1.726 -0.217 ----- -2.442 -2.243 -0.143 RESID 48 (Q): 0.468 -0.208 ----- -2.376 -2.884 -0.189 RESID 49 (I): -1.631 -0.165 ----- -3.066 -1.703 -0.128 RESID 50 (S): 0.071 -0.277 ----- -2.254 -3.061 -0.420 RESID 51 (Q): -0.024 -0.101 ----- -2.991 -2.747 -0.336 RESID 52 (A): -1.436 -0.865 ----- -3.082 -2.553 -0.225 RESID 53 (Y): -3.753 -0.409 ----- -1.203 -1.790 -0.643 RESID 54 (E): 0.510 -0.505 ----- -2.918 -2.688 0.461 RESID 55 (V): -3.395 -0.233 ----- -2.757 -1.828 -0.331 RESID 56 (L): -3.515 -0.559 ----- -0.334 -0.050 0.400 RESID 57 (S): -4.199 -0.131 ----- -2.344 -3.878 0.509 RESID 58 (D): 3.522 -0.122 ----- -3.236 -2.709 -0.368 RESID 59 (A): -2.520 -0.211 ----- -1.741 -2.981 -0.019 RESID 60 (K): -1.748 0.099 ----- -2.767 -2.707 -0.680 RESID 61 (K): 2.592 -0.176 ----- -1.999 -2.064 0.330 RESID 62 (R): 2.371 -0.378 ----- -1.963 -3.061 0.926 RESID 63 (E): -0.307 -0.054 ----- -2.331 -2.468 -0.848 RESID 64 (L): -1.289 -0.245 ----- -2.001 -2.641 -0.327 RESID 65 (Y): 1.640 0.027 ----- -2.546 -2.076 0.175 RESID 66 (D): 0.285 0.107 ----- -2.938 -3.222 0.200 RESID 67 (K): 1.041 -0.248 ----- -0.883 -2.043 0.212 RESID 68 (G): -1.315 ----- ----- -1.808 ----- -0.159 RESID 69 (G): 1.229 ----- ----- -3.740 ----- 0.110 RESID 70 (E): 1.828 -0.209 ----- -2.379 -3.105 0.141 DATA CS_STAT_INFO N RMS: 2.485 ppm Count: 66 Average Difference: 0.814 +/- 2.365 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 65 Average Difference: 0.146 +/- 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: 2.765 ppm Count: 69 Average Difference: 2.632 +/- 0.853 ppm DATA CS_STAT_INFO CB RMS: 2.855 ppm Count: 65 Average Difference: 2.558 +/- 1.278 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 66 Average Difference: 0.015 +/- 0.469 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (M): N 121.418 121.418 121.609 -0.191 RESID 2 (M): HA 4.407 4.407 4.848 -0.441 RESID 2 (M): CA 53.075 53.075 54.786 -1.711 RESID 2 (M): CB 30.729 30.729 33.930 -3.201 RESID 2 (M): H 8.153 8.153 8.041 0.112 RESID 3 (V): N 121.368 121.368 121.076 0.292 RESID 3 (V): HA 4.084 4.084 4.188 -0.104 RESID 3 (V): CA 59.255 59.255 62.371 -3.116 RESID 3 (V): CB 30.362 30.362 31.175 -0.813 RESID 3 (V): H 8.154 8.154 7.945 0.209 RESID 4 (K): N 126.046 126.046 126.725 -0.679 RESID 4 (K): HA 4.166 4.166 4.592 -0.426 RESID 4 (K): CA 53.906 53.906 55.667 -1.761 RESID 4 (K): CB 30.454 30.454 31.343 -0.889 RESID 4 (K): H 8.350 8.350 8.478 -0.128 RESID 5 (E): N 122.437 122.437 118.160 4.277 RESID 5 (E): HA 4.327 4.327 4.469 -0.142 RESID 5 (E): CA 53.477 53.477 55.964 -2.486 RESID 5 (E): CB 28.171 28.171 29.449 -1.278 RESID 5 (E): H 8.515 8.515 7.851 0.664 RESID 6 (T): N 114.535 114.535 115.911 -1.376 RESID 6 (T): HA 4.543 4.543 4.314 0.229 RESID 6 (T): CA 59.305 59.305 62.126 -2.821 RESID 6 (T): CB 67.029 67.029 69.474 -2.445 RESID 6 (T): H 8.374 8.374 7.914 0.460 RESID 7 (T): N 117.101 117.101 115.557 1.544 RESID 7 (T): HA 4.544 4.544 4.066 0.478 RESID 7 (T): CA 59.246 59.246 62.031 -2.785 RESID 7 (T): CB 60.148 60.148 69.868 -9.720 RESID 7 (T): H 8.600 8.600 8.204 0.396 RESID 8 (Y): N 117.507 117.507 120.142 -2.635 RESID 8 (Y): HA 4.291 4.291 4.207 0.084 RESID 8 (Y): CA 54.876 54.876 60.169 -5.293 RESID 8 (Y): CB 34.404 34.404 37.596 -3.192 RESID 8 (Y): H 8.270 8.270 8.592 -0.322 RESID 9 (Y): N 115.054 115.054 117.565 -2.511 RESID 9 (Y): HA 3.760 3.760 4.180 -0.420 RESID 9 (Y): CA 58.792 58.792 62.298 -3.506 RESID 9 (Y): CB 33.994 33.994 38.093 -4.099 RESID 9 (Y): H 7.026 7.026 8.102 -1.076 RESID 10 (D): N 119.619 119.619 118.853 0.766 RESID 10 (D): HA 4.387 4.387 4.557 -0.170 RESID 10 (D): CA 54.822 54.822 56.547 -1.725 RESID 10 (D): CB 38.028 38.028 40.645 -2.617 RESID 10 (D): H 7.803 7.803 7.957 -0.154 RESID 11 (V): N 119.730 119.730 120.718 -0.988 RESID 11 (V): HA 3.617 3.617 3.819 -0.202 RESID 11 (V): CA 63.106 63.106 66.188 -3.082 RESID 11 (V): CB 29.054 29.054 32.069 -3.015 RESID 11 (V): H 8.068 8.068 7.610 0.458 RESID 12 (L): N 115.420 115.420 116.460 -1.040 RESID 12 (L): HA 4.265 4.265 4.444 -0.179 RESID 12 (L): CA 51.804 51.804 54.291 -2.487 RESID 12 (L): CB 40.361 40.361 41.697 -1.336 RESID 12 (L): H 6.822 6.822 7.556 -0.734 RESID 13 (G): N 108.195 108.195 107.101 1.094 RESID 13 (G): CA 43.828 43.828 45.765 -1.937 RESID 13 (G): H 7.877 7.877 7.949 -0.072 RESID 14 (V): N 110.659 110.659 121.106 -10.447 RESID 14 (V): HA 4.761 4.761 4.432 0.329 RESID 14 (V): CA 55.615 55.615 60.030 -4.415 RESID 14 (V): CB 32.437 32.437 35.210 -2.773 RESID 14 (V): H 7.802 7.802 7.295 0.507 RESID 15 (K): N 119.857 119.857 127.833 -7.976 RESID 15 (K): HA 4.484 4.484 4.318 0.166 RESID 15 (K): CA 51.224 51.224 54.578 -3.354 RESID 15 (K): CB 32.423 32.423 30.877 1.546 RESID 15 (K): H 8.325 8.325 8.577 -0.252 RESID 16 (P): HA 2.404 2.404 3.453 -1.049 RESID 16 (P): CA 60.642 60.642 63.407 -2.765 RESID 16 (P): CB 29.307 29.307 31.799 -2.492 RESID 17 (N): N 111.653 111.653 114.899 -3.246 RESID 17 (N): HA 4.514 4.514 4.581 -0.067 RESID 17 (N): CA 48.781 48.781 52.567 -3.786 RESID 17 (N): CB 34.279 34.279 38.563 -4.284 RESID 17 (N): H 7.124 7.124 7.735 -0.611 RESID 18 (A): N 122.824 122.824 123.537 -0.713 RESID 18 (A): HA 4.317 4.317 4.801 -0.484 RESID 18 (A): CA 50.252 50.252 51.994 -1.742 RESID 18 (A): CB 16.680 16.680 20.122 -3.442 RESID 18 (A): H 7.639 7.639 7.436 0.203 RESID 19 (T): N 113.477 113.477 114.084 -0.607 RESID 19 (T): HA 4.481 4.481 4.704 -0.223 RESID 19 (T): CA 57.927 57.927 60.123 -2.196 RESID 19 (T): CB 68.526 68.526 70.573 -2.047 RESID 19 (T): H 8.831 8.831 9.018 -0.187 RESID 20 (Q): N 119.439 119.439 119.890 -0.451 RESID 20 (Q): HA 4.012 4.012 4.065 -0.053 RESID 20 (Q): CA 56.748 56.748 59.349 -2.601 RESID 20 (Q): CB 25.303 25.303 28.061 -2.758 RESID 20 (Q): H 9.015 9.015 8.854 0.161 RESID 21 (E): N 119.296 119.296 117.097 2.199 RESID 21 (E): HA 4.045 4.045 4.188 -0.143 RESID 21 (E): CA 57.062 57.062 58.301 -1.239 RESID 21 (E): CB 26.681 26.681 28.998 -2.317 RESID 21 (E): H 8.545 8.545 9.033 -0.488 RESID 22 (E): N 120.581 120.581 121.410 -0.829 RESID 22 (E): HA 3.893 3.893 4.184 -0.291 RESID 22 (E): CA 56.872 56.872 58.946 -2.074 RESID 22 (E): CB 27.504 27.504 29.729 -2.225 RESID 22 (E): H 7.769 7.769 7.700 0.069 RESID 23 (L): N 120.537 120.537 120.419 0.118 RESID 23 (L): HA 3.943 3.943 4.099 -0.156 RESID 23 (L): CA 55.901 55.901 58.560 -2.659 RESID 23 (L): CB 39.989 39.989 41.204 -1.215 RESID 23 (L): H 8.461 8.461 8.137 0.324 RESID 24 (K): N 119.064 119.064 118.025 1.039 RESID 24 (K): HA 3.985 3.985 3.962 0.023 RESID 24 (K): CA 57.568 57.568 59.670 -2.102 RESID 24 (K): CB 30.049 30.049 31.795 -1.746 RESID 24 (K): H 8.065 8.065 7.740 0.325 RESID 25 (K): N 118.468 118.468 120.222 -1.754 RESID 25 (K): HA 3.876 3.876 3.984 -0.108 RESID 25 (K): CA 57.193 57.193 59.136 -1.943 RESID 25 (K): CB 30.344 30.344 32.333 -1.989 RESID 25 (K): H 7.987 7.987 7.503 0.484 RESID 26 (A): N 122.161 122.161 121.368 0.793 RESID 26 (A): HA 4.099 4.099 4.107 -0.008 RESID 26 (A): CA 52.471 52.471 55.018 -2.547 RESID 26 (A): CB 16.262 16.262 18.269 -2.007 RESID 26 (A): H 7.912 7.912 8.297 -0.385 RESID 27 (Y): N 117.724 117.724 120.257 -2.533 RESID 27 (Y): HA 3.802 3.802 4.010 -0.208 RESID 27 (Y): CA 58.801 58.801 61.780 -2.979 RESID 27 (Y): CB 36.304 36.304 38.268 -1.964 RESID 27 (Y): H 8.380 8.380 8.448 -0.068 RESID 28 (R): N 117.279 117.279 116.488 0.791 RESID 28 (R): HA 3.474 3.474 3.992 -0.518 RESID 28 (R): CA 56.617 56.617 59.603 -2.986 RESID 28 (R): CB 27.058 27.058 29.994 -2.936 RESID 28 (R): H 8.241 8.241 8.489 -0.248 RESID 29 (K): N 117.208 117.208 119.739 -2.531 RESID 29 (K): HA 3.899 3.899 4.147 -0.248 RESID 29 (K): CA 56.736 56.736 58.889 -2.153 RESID 29 (K): CB 29.937 29.937 32.724 -2.787 RESID 29 (K): H 7.435 7.435 7.520 -0.085 RESID 30 (L): N 119.982 119.982 120.224 -0.242 RESID 30 (L): HA 4.000 4.000 3.898 0.102 RESID 30 (L): CA 54.748 54.748 57.265 -2.517 RESID 30 (L): CB 39.846 39.846 41.666 -1.820 RESID 30 (L): H 7.693 7.693 7.570 0.123 RESID 31 (A): N 122.483 122.483 121.973 0.510 RESID 31 (A): HA 3.821 3.821 3.221 0.600 RESID 31 (A): CA 52.359 52.359 55.020 -2.661 RESID 31 (A): CB 14.583 14.583 18.035 -3.452 RESID 31 (A): H 8.858 8.858 8.176 0.682 RESID 32 (L): N 115.222 115.222 117.630 -2.408 RESID 32 (L): HA 3.980 3.980 3.893 0.087 RESID 32 (L): CA 54.233 54.233 57.759 -3.526 RESID 32 (L): CB 39.599 39.599 41.291 -1.692 RESID 32 (L): H 7.094 7.094 7.791 -0.697 RESID 33 (K): N 116.981 116.981 121.317 -4.336 RESID 33 (K): HA 3.900 3.900 3.773 0.127 RESID 33 (K): CA 55.142 55.142 58.901 -3.759 RESID 33 (K): CB 30.916 30.916 31.926 -1.010 RESID 33 (K): H 7.060 7.060 7.373 -0.313 RESID 34 (Y): N 114.312 114.312 113.539 0.773 RESID 34 (Y): HA 4.612 4.612 4.479 0.133 RESID 34 (Y): CA 54.242 54.242 57.478 -3.236 RESID 34 (Y): CB 37.084 37.084 37.560 -0.476 RESID 34 (Y): H 7.597 7.597 7.564 0.033 RESID 35 (H): N 120.482 120.482 121.685 -1.203 RESID 35 (H): HA 3.885 3.885 4.586 -0.701 RESID 35 (H): CA 52.948 52.948 56.785 -3.837 RESID 35 (H): CB 27.909 27.909 32.074 -4.165 RESID 35 (H): H 7.975 7.975 7.030 0.945 RESID 36 (P): HA 4.117 4.117 4.430 -0.313 RESID 36 (P): CA 61.891 61.891 65.038 -3.147 RESID 36 (P): CB 29.520 29.520 32.347 -2.827 RESID 37 (D): N 118.527 118.527 118.647 -0.120 RESID 37 (D): HA 4.348 4.348 4.506 -0.158 RESID 37 (D): CA 53.106 53.106 56.667 -3.562 RESID 37 (D): CB 37.719 37.719 41.091 -3.372 RESID 37 (D): H 9.770 9.770 8.350 1.420 RESID 38 (K): N 117.586 117.586 115.488 2.098 RESID 38 (K): HA 4.283 4.283 4.476 -0.193 RESID 38 (K): CA 53.226 53.226 55.916 -2.689 RESID 38 (K): CB 31.080 31.080 34.681 -3.601 RESID 38 (K): H 7.791 7.791 7.568 0.223 RESID 39 (N): N 116.510 116.510 118.951 -2.441 RESID 39 (N): HA 5.010 5.010 5.136 -0.126 RESID 39 (N): CA 47.845 47.845 50.984 -3.139 RESID 39 (N): CB 36.745 36.745 38.986 -2.241 RESID 39 (N): H 7.916 7.916 7.888 0.028 RESID 40 (P): HA 4.426 4.426 4.615 -0.189 RESID 40 (P): CA 61.798 61.798 64.027 -2.229 RESID 40 (P): CB 29.565 29.565 31.762 -2.196 RESID 41 (N): N 115.783 115.783 116.848 -1.065 RESID 41 (N): HA 4.729 4.729 4.686 0.043 RESID 41 (N): CA 52.062 52.062 55.083 -3.021 RESID 41 (N): CB 36.392 36.392 39.179 -2.787 RESID 41 (N): H 8.391 8.391 8.294 0.097 RESID 42 (E): N 119.335 119.335 118.229 1.106 RESID 42 (E): HA 4.698 4.698 4.580 0.118 RESID 42 (E): CA 53.495 53.495 56.021 -2.526 RESID 42 (E): CB 26.836 26.836 30.228 -3.392 RESID 42 (E): H 7.580 7.580 8.226 -0.646 RESID 43 (G): N 107.551 107.551 109.569 -2.018 RESID 43 (G): CA 45.288 45.288 47.057 -1.769 RESID 43 (G): H 8.109 8.109 8.610 -0.501 RESID 44 (E): N 121.709 121.709 119.603 2.106 RESID 44 (E): HA 4.051 4.051 4.217 -0.166 RESID 44 (E): CA 56.566 56.566 58.114 -1.548 RESID 44 (E): CB 26.360 26.360 29.514 -3.154 RESID 44 (E): H 8.443 8.443 8.559 -0.116 RESID 45 (K): N 120.647 120.647 121.504 -0.857 RESID 45 (K): HA 3.914 3.914 3.948 -0.034 RESID 45 (K): CA 55.930 55.930 58.965 -3.035 RESID 45 (K): CB 29.047 29.047 31.944 -2.897 RESID 45 (K): H 7.839 7.839 7.484 0.355 RESID 46 (F): N 118.569 118.569 119.020 -0.451 RESID 46 (F): HA 3.994 3.994 4.141 -0.147 RESID 46 (F): CA 59.107 59.107 59.612 -0.505 RESID 46 (F): CB 36.084 36.084 38.745 -2.661 RESID 46 (F): H 8.346 8.346 7.963 0.383 RESID 47 (K): N 120.958 120.958 119.101 1.857 RESID 47 (K): HA 3.811 3.811 3.907 -0.096 RESID 47 (K): CA 57.143 57.143 60.021 -2.878 RESID 47 (K): CB 29.440 29.440 32.119 -2.679 RESID 47 (K): H 8.091 8.091 7.943 0.148 RESID 48 (Q): N 118.516 118.516 117.962 0.554 RESID 48 (Q): HA 3.986 3.986 4.116 -0.130 RESID 48 (Q): CA 56.373 56.373 59.184 -2.811 RESID 48 (Q): CB 25.927 25.927 28.605 -2.678 RESID 48 (Q): H 7.596 7.596 7.721 -0.125 RESID 49 (I): N 118.711 118.711 119.432 -0.721 RESID 49 (I): HA 3.528 3.528 3.754 -0.226 RESID 49 (I): CA 62.328 62.328 65.330 -3.002 RESID 49 (I): CB 35.884 35.884 37.512 -1.628 RESID 49 (I): H 7.939 7.939 7.365 0.574 RESID 50 (S): N 116.047 116.047 115.984 0.063 RESID 50 (S): HA 3.922 3.922 4.222 -0.300 RESID 50 (S): CA 59.491 59.491 62.044 -2.553 RESID 50 (S): CB 59.808 59.808 63.127 -3.319 RESID 50 (S): H 8.020 8.020 8.573 -0.553 RESID 51 (Q): N 122.129 122.129 120.925 1.204 RESID 51 (Q): HA 3.777 3.777 3.939 -0.162 RESID 51 (Q): CA 55.978 55.978 59.030 -3.052 RESID 51 (Q): CB 25.891 25.891 28.660 -2.769 RESID 51 (Q): H 7.923 7.923 8.443 -0.520 RESID 52 (A): N 119.308 119.308 121.475 -2.167 RESID 52 (A): HA 2.614 2.614 3.660 -1.046 RESID 52 (A): CA 51.441 51.441 54.633 -3.192 RESID 52 (A): CB 15.853 15.853 18.310 -2.457 RESID 52 (A): H 7.321 7.321 7.954 -0.633 RESID 53 (Y): N 115.555 115.555 120.076 -4.521 RESID 53 (Y): HA 3.610 3.610 3.999 -0.389 RESID 53 (Y): CA 59.020 59.020 61.261 -2.241 RESID 53 (Y): CB 36.715 36.715 38.694 -1.979 RESID 53 (Y): H 7.986 7.986 8.485 -0.499 RESID 54 (E): N 121.368 121.368 119.308 2.060 RESID 54 (E): HA 3.324 3.324 3.922 -0.598 RESID 54 (E): CA 56.871 56.871 57.950 -1.079 RESID 54 (E): CB 26.479 26.479 28.806 -2.327 RESID 54 (E): H 8.151 8.151 8.086 0.065 RESID 55 (V): N 115.901 115.901 118.058 -2.157 RESID 55 (V): HA 3.358 3.358 3.570 -0.212 RESID 55 (V): CA 63.088 63.088 65.339 -2.251 RESID 55 (V): CB 29.367 29.367 31.583 -2.216 RESID 55 (V): H 6.804 6.804 7.092 -0.288 RESID 56 (L): N 111.319 111.319 114.651 -3.332 RESID 56 (L): HA 3.551 3.551 4.127 -0.576 RESID 56 (L): CA 53.895 53.895 54.745 -0.850 RESID 56 (L): CB 40.086 40.086 41.913 -1.827 RESID 56 (L): H 7.419 7.419 6.810 0.609 RESID 57 (S): N 108.463 108.463 113.361 -4.898 RESID 57 (S): HA 4.028 4.028 3.867 0.161 RESID 57 (S): CA 56.549 56.549 59.567 -3.018 RESID 57 (S): CB 60.356 60.356 63.184 -2.828 RESID 57 (S): H 7.688 7.688 7.584 0.104 RESID 58 (D): N 124.374 124.374 122.451 1.923 RESID 58 (D): HA 4.650 4.650 4.604 0.046 RESID 58 (D): CA 49.698 49.698 53.106 -3.409 RESID 58 (D): CB 40.799 40.799 42.378 -1.579 RESID 58 (D): H 6.864 6.864 7.433 -0.569 RESID 59 (A): N 127.320 127.320 130.212 -2.892 RESID 59 (A): HA 3.832 3.832 4.009 -0.177 RESID 59 (A): CA 53.276 53.276 55.102 -1.826 RESID 59 (A): CB 16.084 16.084 18.953 -2.869 RESID 59 (A): H 8.701 8.701 8.808 -0.107 RESID 60 (K): N 117.035 117.035 119.009 -1.974 RESID 60 (K): HA 4.153 4.153 3.995 0.158 RESID 60 (K): CA 55.928 55.928 59.255 -3.327 RESID 60 (K): CB 29.180 29.180 31.618 -2.438 RESID 60 (K): H 7.929 7.929 8.021 -0.092 RESID 61 (K): N 121.368 121.368 118.947 2.421 RESID 61 (K): HA 3.940 3.940 4.255 -0.315 RESID 61 (K): CA 57.395 57.395 59.499 -2.104 RESID 61 (K): CB 30.091 30.091 31.893 -1.802 RESID 61 (K): H 8.199 8.199 8.201 -0.002 RESID 62 (R): N 122.685 122.685 119.053 3.632 RESID 62 (R): HA 3.654 3.654 4.087 -0.433 RESID 62 (R): CA 57.517 57.517 59.020 -1.503 RESID 62 (R): CB 27.137 27.137 29.737 -2.600 RESID 62 (R): H 9.319 9.319 8.551 0.768 RESID 63 (E): N 118.399 118.399 119.166 -0.767 RESID 63 (E): HA 4.081 4.081 4.129 -0.048 RESID 63 (E): CA 56.801 56.801 59.050 -2.249 RESID 63 (E): CB 27.009 27.009 29.459 -2.450 RESID 63 (E): H 7.560 7.560 7.681 -0.121 RESID 64 (L): N 118.074 118.074 120.179 -2.105 RESID 64 (L): HA 3.991 3.991 4.119 -0.128 RESID 64 (L): CA 55.055 55.055 57.194 -2.139 RESID 64 (L): CB 39.225 39.225 41.271 -2.046 RESID 64 (L): H 7.415 7.415 7.659 -0.244 RESID 65 (Y): N 122.761 122.761 120.446 2.315 RESID 65 (Y): HA 4.079 4.079 4.164 -0.085 RESID 65 (Y): CA 58.905 58.905 61.380 -2.475 RESID 65 (Y): CB 36.148 36.148 38.106 -1.958 RESID 65 (Y): H 8.382 8.382 8.860 -0.478 RESID 66 (D): N 120.746 120.746 118.094 2.652 RESID 66 (D): HA 4.412 4.412 4.225 0.187 RESID 66 (D): CA 53.927 53.927 56.268 -2.341 RESID 66 (D): CB 37.777 37.777 41.248 -3.471 RESID 66 (D): H 9.010 9.010 7.883 1.127 RESID 67 (K): N 117.724 117.724 117.483 0.241 RESID 67 (K): HA 4.198 4.198 4.437 -0.239 RESID 67 (K): CA 54.612 54.612 55.598 -0.986 RESID 67 (K): CB 30.362 30.362 32.506 -2.144 RESID 67 (K): H 7.640 7.640 7.435 0.205 RESID 68 (G): N 107.203 107.203 108.096 -0.893 RESID 68 (G): CA 43.056 43.056 45.979 -2.923 RESID 68 (G): H 7.733 7.733 7.517 0.216 RESID 69 (G): N 108.442 108.442 110.699 -2.257 RESID 69 (G): CA 42.278 42.278 45.491 -3.213 RESID 69 (G): H 8.229 8.229 8.073 0.156 RESID 70 (E): N 120.450 120.450 118.439 2.011 RESID 70 (E): HA 4.209 4.209 4.576 -0.367 RESID 70 (E): CA 53.932 53.932 55.866 -1.934 RESID 70 (E): CB 27.803 27.803 29.376 -1.573 RESID 70 (E): H 8.100 8.100 8.561 -0.461 N HA C CA CB H RESID 3 (V): 0.292 -0.104 ----- -3.116 -0.813 0.209 RESID 4 (K): -0.679 -0.426 ----- -1.761 -0.889 -0.128 RESID 5 (E): 4.277 -0.142 ----- -2.486 -1.278 0.664 RESID 6 (T): -1.376 0.229 ----- -2.821 -2.445 0.460 RESID 7 (T): 1.544 0.478 ----- -2.785 -9.720 0.396 RESID 8 (Y): -2.635 0.084 ----- -5.293 -3.192 -0.322 RESID 9 (Y): -2.511 -0.420 ----- -3.506 -4.099 -1.076 RESID 10 (D): 0.766 -0.170 ----- -1.725 -2.617 -0.154 RESID 11 (V): -0.988 -0.202 ----- -3.082 -3.015 0.458 RESID 12 (L): -1.040 -0.179 ----- -2.487 -1.336 -0.734 RESID 13 (G): 1.094 ----- ----- -1.937 ----- -0.072 RESID 14 (V): -10.447 0.329 ----- -4.415 -2.773 0.507 RESID 15 (K): -7.976 0.166 ----- -3.354 1.546 -0.252 RESID 16 (P): ----- -1.049 ----- -2.765 -2.492 ----- RESID 17 (N): -3.246 -0.067 ----- -3.786 -4.284 -0.611 RESID 18 (A): -0.713 -0.484 ----- -1.742 -3.442 0.203 RESID 19 (T): -0.607 -0.223 ----- -2.196 -2.047 -0.187 RESID 20 (Q): -0.451 -0.053 ----- -2.601 -2.758 0.161 RESID 21 (E): 2.199 -0.143 ----- -1.239 -2.317 -0.488 RESID 22 (E): -0.829 -0.291 ----- -2.074 -2.225 0.069 RESID 23 (L): 0.118 -0.156 ----- -2.659 -1.215 0.324 RESID 24 (K): 1.039 0.023 ----- -2.102 -1.746 0.325 RESID 25 (K): -1.754 -0.108 ----- -1.943 -1.989 0.484 RESID 26 (A): 0.793 -0.008 ----- -2.547 -2.007 -0.385 RESID 27 (Y): -2.533 -0.208 ----- -2.979 -1.964 -0.068 RESID 28 (R): 0.791 -0.518 ----- -2.986 -2.936 -0.248 RESID 29 (K): -2.531 -0.248 ----- -2.153 -2.787 -0.085 RESID 30 (L): -0.242 0.102 ----- -2.517 -1.820 0.123 RESID 31 (A): 0.510 0.600 ----- -2.661 -3.452 0.682 RESID 32 (L): -2.408 0.087 ----- -3.526 -1.692 -0.697 RESID 33 (K): -4.336 0.127 ----- -3.759 -1.010 -0.313 RESID 34 (Y): 0.773 0.133 ----- -3.236 -0.476 0.033 RESID 35 (H): -1.203 -0.701 ----- -3.837 -4.165 0.945 RESID 36 (P): ----- -0.313 ----- -3.147 -2.827 ----- RESID 37 (D): -0.120 -0.158 ----- -3.562 -3.372 1.420 RESID 38 (K): 2.098 -0.193 ----- -2.689 -3.601 0.223 RESID 39 (N): -2.441 -0.126 ----- -3.139 -2.241 0.028 RESID 40 (P): ----- -0.189 ----- -2.229 -2.196 ----- RESID 41 (N): -1.065 0.043 ----- -3.021 -2.787 0.097 RESID 42 (E): 1.106 0.118 ----- -2.526 -3.392 -0.646 RESID 43 (G): -2.018 ----- ----- -1.769 ----- -0.501 RESID 44 (E): 2.106 -0.166 ----- -1.548 -3.154 -0.116 RESID 45 (K): -0.857 -0.034 ----- -3.035 -2.897 0.355 RESID 46 (F): -0.451 -0.147 ----- -0.505 -2.661 0.383 RESID 47 (K): 1.857 -0.096 ----- -2.878 -2.679 0.148 RESID 48 (Q): 0.554 -0.130 ----- -2.811 -2.678 -0.125 RESID 49 (I): -0.721 -0.226 ----- -3.002 -1.628 0.574 RESID 50 (S): 0.063 -0.300 ----- -2.553 -3.319 -0.553 RESID 51 (Q): 1.204 -0.162 ----- -3.052 -2.769 -0.520 RESID 52 (A): -2.167 -1.046 ----- -3.192 -2.457 -0.633 RESID 53 (Y): -4.521 -0.389 ----- -2.241 -1.979 -0.499 RESID 54 (E): 2.060 -0.598 ----- -1.079 -2.327 0.065 RESID 55 (V): -2.157 -0.212 ----- -2.251 -2.216 -0.288 RESID 56 (L): -3.332 -0.576 ----- -0.850 -1.827 0.609 RESID 57 (S): -4.898 0.161 ----- -3.018 -2.828 0.104 RESID 58 (D): 1.923 0.046 ----- -3.409 -1.579 -0.569 RESID 59 (A): -2.892 -0.177 ----- -1.826 -2.869 -0.107 RESID 60 (K): -1.974 0.158 ----- -3.327 -2.438 -0.092 RESID 61 (K): 2.421 -0.315 ----- -2.104 -1.802 -0.002 RESID 62 (R): 3.632 -0.433 ----- -1.503 -2.600 0.768 RESID 63 (E): -0.767 -0.048 ----- -2.249 -2.450 -0.121 RESID 64 (L): -2.105 -0.128 ----- -2.139 -2.046 -0.244 RESID 65 (Y): 2.315 -0.085 ----- -2.475 -1.958 -0.478 RESID 66 (D): 2.652 0.187 ----- -2.341 -3.471 1.127 RESID 67 (K): 0.241 -0.239 ----- -0.986 -2.144 0.205 RESID 68 (G): -0.893 ----- ----- -2.923 ----- 0.216 RESID 69 (G): -2.257 ----- ----- -3.213 ----- 0.156 RESID 70 (E): 2.011 -0.367 ----- -1.934 -1.573 -0.461 DATA CS_STAT_INFO N RMS: 2.567 ppm Count: 66 Average Difference: 0.665 +/- 2.498 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 65 Average Difference: 0.156 +/- 0.291 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: 2.713 ppm Count: 69 Average Difference: 2.584 +/- 0.832 ppm DATA CS_STAT_INFO CB RMS: 2.803 ppm Count: 65 Average Difference: 2.483 +/- 1.309 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 66 Average Difference: -0.013 +/- 0.472 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (M): N 121.418 121.418 119.151 2.267 RESID 2 (M): HA 4.407 4.407 4.872 -0.465 RESID 2 (M): CA 53.075 53.075 55.085 -2.010 RESID 2 (M): CB 30.729 30.729 34.179 -3.450 RESID 2 (M): H 8.153 8.153 7.932 0.221 RESID 3 (V): N 121.368 121.368 125.644 -4.276 RESID 3 (V): HA 4.084 4.084 3.899 0.185 RESID 3 (V): CA 59.255 59.255 62.804 -3.549 RESID 3 (V): CB 30.362 30.362 30.940 -0.578 RESID 3 (V): H 8.154 8.154 8.112 0.042 RESID 4 (K): N 126.046 126.046 126.451 -0.405 RESID 4 (K): HA 4.166 4.166 4.475 -0.309 RESID 4 (K): CA 53.906 53.906 55.327 -1.421 RESID 4 (K): CB 30.454 30.454 31.916 -1.462 RESID 4 (K): H 8.350 8.350 8.129 0.221 RESID 5 (E): N 122.437 122.437 119.864 2.573 RESID 5 (E): HA 4.327 4.327 4.479 -0.152 RESID 5 (E): CA 53.477 53.477 56.309 -2.832 RESID 5 (E): CB 28.171 28.171 30.525 -2.354 RESID 5 (E): H 8.515 8.515 8.254 0.261 RESID 6 (T): N 114.535 114.535 115.504 -0.969 RESID 6 (T): HA 4.543 4.543 4.545 -0.002 RESID 6 (T): CA 59.305 59.305 60.876 -1.571 RESID 6 (T): CB 67.029 67.029 70.015 -2.986 RESID 6 (T): H 8.374 8.374 7.574 0.800 RESID 7 (T): N 117.101 117.101 117.259 -0.158 RESID 7 (T): HA 4.544 4.544 4.086 0.458 RESID 7 (T): CA 59.246 59.246 61.672 -2.426 RESID 7 (T): CB 60.148 60.148 69.928 -9.780 RESID 7 (T): H 8.600 8.600 8.151 0.449 RESID 8 (Y): N 117.507 117.507 121.786 -4.279 RESID 8 (Y): HA 4.291 4.291 4.210 0.081 RESID 8 (Y): CA 54.876 54.876 61.161 -6.285 RESID 8 (Y): CB 34.404 34.404 37.760 -3.356 RESID 8 (Y): H 8.270 8.270 8.644 -0.374 RESID 9 (Y): N 115.054 115.054 117.446 -2.392 RESID 9 (Y): HA 3.760 3.760 4.221 -0.461 RESID 9 (Y): CA 58.792 58.792 61.144 -2.352 RESID 9 (Y): CB 33.994 33.994 37.283 -3.289 RESID 9 (Y): H 7.026 7.026 7.904 -0.878 RESID 10 (D): N 119.619 119.619 119.183 0.436 RESID 10 (D): HA 4.387 4.387 4.565 -0.178 RESID 10 (D): CA 54.822 54.822 57.627 -2.805 RESID 10 (D): CB 38.028 38.028 40.802 -2.774 RESID 10 (D): H 7.803 7.803 8.195 -0.392 RESID 11 (V): N 119.730 119.730 119.624 0.106 RESID 11 (V): HA 3.617 3.617 3.805 -0.188 RESID 11 (V): CA 63.106 63.106 65.436 -2.330 RESID 11 (V): CB 29.054 29.054 32.136 -3.082 RESID 11 (V): H 8.068 8.068 7.354 0.714 RESID 12 (L): N 115.420 115.420 114.641 0.779 RESID 12 (L): HA 4.265 4.265 4.337 -0.072 RESID 12 (L): CA 51.804 51.804 54.759 -2.955 RESID 12 (L): CB 40.361 40.361 41.769 -1.408 RESID 12 (L): H 6.822 6.822 7.725 -0.903 RESID 13 (G): N 108.195 108.195 107.089 1.106 RESID 13 (G): CA 43.828 43.828 45.542 -1.714 RESID 13 (G): H 7.877 7.877 7.837 0.040 RESID 14 (V): N 110.659 110.659 114.806 -4.147 RESID 14 (V): HA 4.761 4.761 4.604 0.157 RESID 14 (V): CA 55.615 55.615 59.571 -3.956 RESID 14 (V): CB 32.437 32.437 34.950 -2.513 RESID 14 (V): H 7.802 7.802 7.859 -0.057 RESID 15 (K): N 119.857 119.857 120.435 -0.578 RESID 15 (K): HA 4.484 4.484 4.343 0.141 RESID 15 (K): CA 51.224 51.224 54.535 -3.311 RESID 15 (K): CB 32.423 32.423 30.806 1.617 RESID 15 (K): H 8.325 8.325 8.438 -0.113 RESID 16 (P): HA 2.404 2.404 4.132 -1.728 RESID 16 (P): CA 60.642 60.642 63.913 -3.271 RESID 16 (P): CB 29.307 29.307 32.127 -2.820 RESID 17 (N): N 111.653 111.653 115.744 -4.091 RESID 17 (N): HA 4.514 4.514 4.492 0.022 RESID 17 (N): CA 48.781 48.781 52.368 -3.587 RESID 17 (N): CB 34.279 34.279 38.449 -4.170 RESID 17 (N): H 7.124 7.124 7.828 -0.704 RESID 18 (A): N 122.824 122.824 123.165 -0.341 RESID 18 (A): HA 4.317 4.317 4.194 0.123 RESID 18 (A): CA 50.252 50.252 52.582 -2.330 RESID 18 (A): CB 16.680 16.680 19.341 -2.661 RESID 18 (A): H 7.639 7.639 7.190 0.449 RESID 19 (T): N 113.477 113.477 111.570 1.907 RESID 19 (T): HA 4.481 4.481 4.573 -0.092 RESID 19 (T): CA 57.927 57.927 60.451 -2.524 RESID 19 (T): CB 68.526 68.526 71.363 -2.837 RESID 19 (T): H 8.831 8.831 7.836 0.995 RESID 20 (Q): N 119.439 119.439 120.896 -1.457 RESID 20 (Q): HA 4.012 4.012 4.067 -0.055 RESID 20 (Q): CA 56.748 56.748 59.573 -2.825 RESID 20 (Q): CB 25.303 25.303 28.301 -2.998 RESID 20 (Q): H 9.015 9.015 8.914 0.101 RESID 21 (E): N 119.296 119.296 118.094 1.202 RESID 21 (E): HA 4.045 4.045 4.134 -0.089 RESID 21 (E): CA 57.062 57.062 58.851 -1.789 RESID 21 (E): CB 26.681 26.681 29.038 -2.357 RESID 21 (E): H 8.545 8.545 8.662 -0.117 RESID 22 (E): N 120.581 120.581 120.291 0.290 RESID 22 (E): HA 3.893 3.893 4.117 -0.224 RESID 22 (E): CA 56.872 56.872 58.484 -1.612 RESID 22 (E): CB 27.504 27.504 29.178 -1.674 RESID 22 (E): H 7.769 7.769 7.866 -0.097 RESID 23 (L): N 120.537 120.537 119.069 1.468 RESID 23 (L): HA 3.943 3.943 4.053 -0.110 RESID 23 (L): CA 55.901 55.901 58.595 -2.694 RESID 23 (L): CB 39.989 39.989 41.755 -1.766 RESID 23 (L): H 8.461 8.461 8.324 0.137 RESID 24 (K): N 119.064 119.064 116.475 2.589 RESID 24 (K): HA 3.985 3.985 4.452 -0.467 RESID 24 (K): CA 57.568 57.568 58.816 -1.248 RESID 24 (K): CB 30.049 30.049 32.269 -2.220 RESID 24 (K): H 8.065 8.065 7.721 0.344 RESID 25 (K): N 118.468 118.468 120.095 -1.627 RESID 25 (K): HA 3.876 3.876 4.241 -0.365 RESID 25 (K): CA 57.193 57.193 58.447 -1.254 RESID 25 (K): CB 30.344 30.344 32.647 -2.303 RESID 25 (K): H 7.987 7.987 7.806 0.181 RESID 26 (A): N 122.161 122.161 122.522 -0.361 RESID 26 (A): HA 4.099 4.099 4.074 0.025 RESID 26 (A): CA 52.471 52.471 54.989 -2.518 RESID 26 (A): CB 16.262 16.262 18.589 -2.327 RESID 26 (A): H 7.912 7.912 8.291 -0.379 RESID 27 (Y): N 117.724 117.724 120.139 -2.415 RESID 27 (Y): HA 3.802 3.802 4.077 -0.275 RESID 27 (Y): CA 58.801 58.801 61.714 -2.913 RESID 27 (Y): CB 36.304 36.304 38.319 -2.015 RESID 27 (Y): H 8.380 8.380 8.455 -0.075 RESID 28 (R): N 117.279 117.279 115.904 1.375 RESID 28 (R): HA 3.474 3.474 3.912 -0.438 RESID 28 (R): CA 56.617 56.617 58.326 -1.709 RESID 28 (R): CB 27.058 27.058 29.849 -2.791 RESID 28 (R): H 8.241 8.241 8.364 -0.123 RESID 29 (K): N 117.208 117.208 119.237 -2.029 RESID 29 (K): HA 3.899 3.899 4.165 -0.266 RESID 29 (K): CA 56.736 56.736 58.466 -1.730 RESID 29 (K): CB 29.937 29.937 32.983 -3.046 RESID 29 (K): H 7.435 7.435 7.696 -0.261 RESID 30 (L): N 119.982 119.982 118.366 1.616 RESID 30 (L): HA 4.000 4.000 4.081 -0.081 RESID 30 (L): CA 54.748 54.748 56.190 -1.442 RESID 30 (L): CB 39.846 39.846 41.036 -1.190 RESID 30 (L): H 7.693 7.693 7.545 0.148 RESID 31 (A): N 122.483 122.483 122.600 -0.117 RESID 31 (A): HA 3.821 3.821 3.352 0.469 RESID 31 (A): CA 52.359 52.359 54.981 -2.622 RESID 31 (A): CB 14.583 14.583 18.137 -3.554 RESID 31 (A): H 8.858 8.858 8.033 0.825 RESID 32 (L): N 115.222 115.222 116.953 -1.731 RESID 32 (L): HA 3.980 3.980 4.186 -0.206 RESID 32 (L): CA 54.233 54.233 56.434 -2.201 RESID 32 (L): CB 39.599 39.599 40.822 -1.223 RESID 32 (L): H 7.094 7.094 8.068 -0.974 RESID 33 (K): N 116.981 116.981 119.214 -2.233 RESID 33 (K): HA 3.900 3.900 4.097 -0.197 RESID 33 (K): CA 55.142 55.142 57.319 -2.176 RESID 33 (K): CB 30.916 30.916 33.192 -2.276 RESID 33 (K): H 7.060 7.060 7.477 -0.417 RESID 34 (Y): N 114.312 114.312 116.322 -2.010 RESID 34 (Y): HA 4.612 4.612 4.638 -0.026 RESID 34 (Y): CA 54.242 54.242 56.798 -2.556 RESID 34 (Y): CB 37.084 37.084 38.615 -1.531 RESID 34 (Y): H 7.597 7.597 7.648 -0.051 RESID 35 (H): N 120.482 120.482 121.854 -1.372 RESID 35 (H): HA 3.885 3.885 4.900 -1.015 RESID 35 (H): CA 52.948 52.948 56.826 -3.878 RESID 35 (H): CB 27.909 27.909 32.201 -4.292 RESID 35 (H): H 7.975 7.975 7.838 0.137 RESID 36 (P): HA 4.117 4.117 4.491 -0.374 RESID 36 (P): CA 61.891 61.891 64.843 -2.951 RESID 36 (P): CB 29.520 29.520 31.980 -2.460 RESID 37 (D): N 118.527 118.527 118.635 -0.108 RESID 37 (D): HA 4.348 4.348 4.473 -0.125 RESID 37 (D): CA 53.106 53.106 56.682 -3.576 RESID 37 (D): CB 37.719 37.719 41.167 -3.448 RESID 37 (D): H 9.770 9.770 8.565 1.205 RESID 38 (K): N 117.586 117.586 115.134 2.452 RESID 38 (K): HA 4.283 4.283 4.473 -0.190 RESID 38 (K): CA 53.226 53.226 56.109 -2.883 RESID 38 (K): CB 31.080 31.080 35.085 -4.005 RESID 38 (K): H 7.791 7.791 7.659 0.132 RESID 39 (N): N 116.510 116.510 118.186 -1.676 RESID 39 (N): HA 5.010 5.010 5.095 -0.085 RESID 39 (N): CA 47.845 47.845 51.552 -3.707 RESID 39 (N): CB 36.745 36.745 38.652 -1.907 RESID 39 (N): H 7.916 7.916 7.879 0.037 RESID 40 (P): HA 4.426 4.426 4.398 0.028 RESID 40 (P): CA 61.798 61.798 64.569 -2.771 RESID 40 (P): CB 29.565 29.565 31.882 -2.317 RESID 41 (N): N 115.783 115.783 117.388 -1.605 RESID 41 (N): HA 4.729 4.729 4.578 0.151 RESID 41 (N): CA 52.062 52.062 55.357 -3.295 RESID 41 (N): CB 36.392 36.392 38.685 -2.293 RESID 41 (N): H 8.391 8.391 8.633 -0.242 RESID 42 (E): N 119.335 119.335 116.826 2.509 RESID 42 (E): HA 4.698 4.698 4.690 0.008 RESID 42 (E): CA 53.495 53.495 55.916 -2.421 RESID 42 (E): CB 26.836 26.836 30.217 -3.381 RESID 42 (E): H 7.580 7.580 8.029 -0.449 RESID 43 (G): N 107.551 107.551 109.032 -1.481 RESID 43 (G): CA 45.288 45.288 47.026 -1.738 RESID 43 (G): H 8.109 8.109 7.643 0.466 RESID 44 (E): N 121.709 121.709 119.943 1.766 RESID 44 (E): HA 4.051 4.051 4.137 -0.086 RESID 44 (E): CA 56.566 56.566 58.732 -2.166 RESID 44 (E): CB 26.360 26.360 29.385 -3.025 RESID 44 (E): H 8.443 8.443 8.507 -0.064 RESID 45 (K): N 120.647 120.647 120.551 0.096 RESID 45 (K): HA 3.914 3.914 3.989 -0.075 RESID 45 (K): CA 55.930 55.930 58.594 -2.664 RESID 45 (K): CB 29.047 29.047 31.880 -2.833 RESID 45 (K): H 7.839 7.839 7.367 0.472 RESID 46 (F): N 118.569 118.569 119.434 -0.865 RESID 46 (F): HA 3.994 3.994 4.049 -0.055 RESID 46 (F): CA 59.107 59.107 61.062 -1.955 RESID 46 (F): CB 36.084 36.084 39.001 -2.917 RESID 46 (F): H 8.346 8.346 7.661 0.685 RESID 47 (K): N 120.958 120.958 118.676 2.282 RESID 47 (K): HA 3.811 3.811 4.069 -0.258 RESID 47 (K): CA 57.143 57.143 59.393 -2.250 RESID 47 (K): CB 29.440 29.440 31.970 -2.530 RESID 47 (K): H 8.091 8.091 8.111 -0.020 RESID 48 (Q): N 118.516 118.516 118.324 0.192 RESID 48 (Q): HA 3.986 3.986 4.142 -0.156 RESID 48 (Q): CA 56.373 56.373 58.463 -2.090 RESID 48 (Q): CB 25.927 25.927 28.450 -2.523 RESID 48 (Q): H 7.596 7.596 7.730 -0.134 RESID 49 (I): N 118.711 118.711 119.890 -1.179 RESID 49 (I): HA 3.528 3.528 3.678 -0.150 RESID 49 (I): CA 62.328 62.328 65.300 -2.973 RESID 49 (I): CB 35.884 35.884 37.551 -1.667 RESID 49 (I): H 7.939 7.939 8.024 -0.085 RESID 50 (S): N 116.047 116.047 116.656 -0.609 RESID 50 (S): HA 3.922 3.922 4.113 -0.191 RESID 50 (S): CA 59.491 59.491 61.580 -2.089 RESID 50 (S): CB 59.808 59.808 62.726 -2.918 RESID 50 (S): H 8.020 8.020 7.988 0.032 RESID 51 (Q): N 122.129 122.129 120.472 1.657 RESID 51 (Q): HA 3.777 3.777 4.024 -0.247 RESID 51 (Q): CA 55.978 55.978 58.027 -2.049 RESID 51 (Q): CB 25.891 25.891 28.392 -2.501 RESID 51 (Q): H 7.923 7.923 7.994 -0.071 RESID 52 (A): N 119.308 119.308 119.776 -0.468 RESID 52 (A): HA 2.614 2.614 3.757 -1.143 RESID 52 (A): CA 51.441 51.441 53.445 -2.004 RESID 52 (A): CB 15.853 15.853 19.251 -3.398 RESID 52 (A): H 7.321 7.321 7.303 0.018 RESID 53 (Y): N 115.555 115.555 120.827 -5.272 RESID 53 (Y): HA 3.610 3.610 3.947 -0.337 RESID 53 (Y): CA 59.020 59.020 61.849 -2.829 RESID 53 (Y): CB 36.715 36.715 38.594 -1.879 RESID 53 (Y): H 7.986 7.986 8.792 -0.806 RESID 54 (E): N 121.368 121.368 118.091 3.277 RESID 54 (E): HA 3.324 3.324 3.938 -0.614 RESID 54 (E): CA 56.871 56.871 58.948 -2.077 RESID 54 (E): CB 26.479 26.479 28.874 -2.395 RESID 54 (E): H 8.151 8.151 8.240 -0.089 RESID 55 (V): N 115.901 115.901 119.223 -3.322 RESID 55 (V): HA 3.358 3.358 3.574 -0.216 RESID 55 (V): CA 63.088 63.088 65.961 -2.873 RESID 55 (V): CB 29.367 29.367 31.046 -1.679 RESID 55 (V): H 6.804 6.804 7.127 -0.323 RESID 56 (L): N 111.319 111.319 116.971 -5.652 RESID 56 (L): HA 3.551 3.551 3.924 -0.373 RESID 56 (L): CA 53.895 53.895 56.238 -2.343 RESID 56 (L): CB 40.086 40.086 40.159 -0.073 RESID 56 (L): H 7.419 7.419 7.091 0.328 RESID 57 (S): N 108.463 108.463 112.382 -3.919 RESID 57 (S): HA 4.028 4.028 3.953 0.075 RESID 57 (S): CA 56.549 56.549 60.130 -3.581 RESID 57 (S): CB 60.356 60.356 63.615 -3.260 RESID 57 (S): H 7.688 7.688 7.545 0.143 RESID 58 (D): N 124.374 124.374 120.995 3.379 RESID 58 (D): HA 4.650 4.650 4.700 -0.050 RESID 58 (D): CA 49.698 49.698 52.817 -3.119 RESID 58 (D): CB 40.799 40.799 42.616 -1.817 RESID 58 (D): H 6.864 6.864 7.206 -0.342 RESID 59 (A): N 127.320 127.320 131.210 -3.890 RESID 59 (A): HA 3.832 3.832 3.976 -0.144 RESID 59 (A): CA 53.276 53.276 55.416 -2.140 RESID 59 (A): CB 16.084 16.084 18.942 -2.857 RESID 59 (A): H 8.701 8.701 8.807 -0.106 RESID 60 (K): N 117.035 117.035 118.941 -1.906 RESID 60 (K): HA 4.153 4.153 3.896 0.257 RESID 60 (K): CA 55.928 55.928 60.020 -4.093 RESID 60 (K): CB 29.180 29.180 31.932 -2.752 RESID 60 (K): H 7.929 7.929 7.876 0.053 RESID 61 (K): N 121.368 121.368 118.175 3.193 RESID 61 (K): HA 3.940 3.940 4.063 -0.123 RESID 61 (K): CA 57.395 57.395 59.518 -2.123 RESID 61 (K): CB 30.091 30.091 31.821 -1.730 RESID 61 (K): H 8.199 8.199 8.181 0.018 RESID 62 (R): N 122.685 122.685 119.983 2.702 RESID 62 (R): HA 3.654 3.654 4.057 -0.403 RESID 62 (R): CA 57.517 57.517 59.003 -1.486 RESID 62 (R): CB 27.137 27.137 29.863 -2.726 RESID 62 (R): H 9.319 9.319 8.543 0.776 RESID 63 (E): N 118.399 118.399 119.600 -1.201 RESID 63 (E): HA 4.081 4.081 4.085 -0.004 RESID 63 (E): CA 56.801 56.801 59.604 -2.803 RESID 63 (E): CB 27.009 27.009 29.558 -2.549 RESID 63 (E): H 7.560 7.560 8.410 -0.850 RESID 64 (L): N 118.074 118.074 119.888 -1.814 RESID 64 (L): HA 3.991 3.991 4.080 -0.089 RESID 64 (L): CA 55.055 55.055 57.848 -2.793 RESID 64 (L): CB 39.225 39.225 41.709 -2.484 RESID 64 (L): H 7.415 7.415 7.932 -0.517 RESID 65 (Y): N 122.761 122.761 120.688 2.073 RESID 65 (Y): HA 4.079 4.079 4.157 -0.078 RESID 65 (Y): CA 58.905 58.905 61.518 -2.613 RESID 65 (Y): CB 36.148 36.148 38.207 -2.059 RESID 65 (Y): H 8.382 8.382 8.631 -0.249 RESID 66 (D): N 120.746 120.746 120.706 0.040 RESID 66 (D): HA 4.412 4.412 4.282 0.130 RESID 66 (D): CA 53.927 53.927 56.571 -2.644 RESID 66 (D): CB 37.777 37.777 41.109 -3.332 RESID 66 (D): H 9.010 9.010 8.203 0.807 RESID 67 (K): N 117.724 117.724 115.247 2.477 RESID 67 (K): HA 4.198 4.198 4.573 -0.375 RESID 67 (K): CA 54.612 54.612 55.739 -1.127 RESID 67 (K): CB 30.362 30.362 33.162 -2.800 RESID 67 (K): H 7.640 7.640 7.653 -0.013 RESID 68 (G): N 107.203 107.203 107.702 -0.499 RESID 68 (G): CA 43.056 43.056 45.235 -2.179 RESID 68 (G): H 7.733 7.733 7.598 0.135 RESID 69 (G): N 108.442 108.442 110.558 -2.116 RESID 69 (G): CA 42.278 42.278 45.710 -3.432 RESID 69 (G): H 8.229 8.229 8.415 -0.186 RESID 70 (E): N 120.450 120.450 119.554 0.896 RESID 70 (E): HA 4.209 4.209 4.604 -0.396 RESID 70 (E): CA 53.932 53.932 55.553 -1.621 RESID 70 (E): CB 27.803 27.803 30.010 -2.207 RESID 70 (E): H 8.100 8.100 8.618 -0.518 N HA C CA CB H RESID 3 (V): -4.276 0.185 ----- -3.549 -0.578 0.042 RESID 4 (K): -0.405 -0.309 ----- -1.421 -1.462 0.221 RESID 5 (E): 2.573 -0.152 ----- -2.832 -2.354 0.261 RESID 6 (T): -0.969 -0.002 ----- -1.571 -2.986 0.800 RESID 7 (T): -0.158 0.458 ----- -2.426 -9.780 0.449 RESID 8 (Y): -4.279 0.081 ----- -6.285 -3.356 -0.374 RESID 9 (Y): -2.392 -0.461 ----- -2.352 -3.289 -0.878 RESID 10 (D): 0.436 -0.178 ----- -2.805 -2.774 -0.392 RESID 11 (V): 0.106 -0.188 ----- -2.330 -3.082 0.714 RESID 12 (L): 0.779 -0.072 ----- -2.955 -1.408 -0.903 RESID 13 (G): 1.106 ----- ----- -1.714 ----- 0.040 RESID 14 (V): -4.147 0.157 ----- -3.956 -2.513 -0.057 RESID 15 (K): -0.578 0.141 ----- -3.311 1.617 -0.113 RESID 16 (P): ----- -1.728 ----- -3.271 -2.820 ----- RESID 17 (N): -4.091 0.022 ----- -3.587 -4.170 -0.704 RESID 18 (A): -0.341 0.123 ----- -2.330 -2.661 0.449 RESID 19 (T): 1.907 -0.092 ----- -2.524 -2.837 0.995 RESID 20 (Q): -1.457 -0.055 ----- -2.825 -2.998 0.101 RESID 21 (E): 1.202 -0.089 ----- -1.789 -2.357 -0.117 RESID 22 (E): 0.290 -0.224 ----- -1.612 -1.674 -0.097 RESID 23 (L): 1.468 -0.110 ----- -2.694 -1.766 0.137 RESID 24 (K): 2.589 -0.467 ----- -1.248 -2.220 0.344 RESID 25 (K): -1.627 -0.365 ----- -1.254 -2.303 0.181 RESID 26 (A): -0.361 0.025 ----- -2.518 -2.327 -0.379 RESID 27 (Y): -2.415 -0.275 ----- -2.913 -2.015 -0.075 RESID 28 (R): 1.375 -0.438 ----- -1.709 -2.791 -0.123 RESID 29 (K): -2.029 -0.266 ----- -1.730 -3.046 -0.261 RESID 30 (L): 1.616 -0.081 ----- -1.442 -1.190 0.148 RESID 31 (A): -0.117 0.469 ----- -2.622 -3.554 0.825 RESID 32 (L): -1.731 -0.206 ----- -2.201 -1.223 -0.974 RESID 33 (K): -2.233 -0.197 ----- -2.176 -2.276 -0.417 RESID 34 (Y): -2.010 -0.026 ----- -2.556 -1.531 -0.051 RESID 35 (H): -1.372 -1.015 ----- -3.878 -4.292 0.137 RESID 36 (P): ----- -0.374 ----- -2.951 -2.460 ----- RESID 37 (D): -0.108 -0.125 ----- -3.576 -3.448 1.205 RESID 38 (K): 2.452 -0.190 ----- -2.883 -4.005 0.132 RESID 39 (N): -1.676 -0.085 ----- -3.707 -1.907 0.037 RESID 40 (P): ----- 0.028 ----- -2.771 -2.317 ----- RESID 41 (N): -1.605 0.151 ----- -3.295 -2.293 -0.242 RESID 42 (E): 2.509 0.008 ----- -2.421 -3.381 -0.449 RESID 43 (G): -1.481 ----- ----- -1.738 ----- 0.466 RESID 44 (E): 1.766 -0.086 ----- -2.166 -3.025 -0.064 RESID 45 (K): 0.096 -0.075 ----- -2.664 -2.833 0.472 RESID 46 (F): -0.865 -0.055 ----- -1.955 -2.917 0.685 RESID 47 (K): 2.282 -0.258 ----- -2.250 -2.530 -0.020 RESID 48 (Q): 0.192 -0.156 ----- -2.090 -2.523 -0.134 RESID 49 (I): -1.179 -0.150 ----- -2.973 -1.667 -0.085 RESID 50 (S): -0.609 -0.191 ----- -2.089 -2.918 0.032 RESID 51 (Q): 1.657 -0.247 ----- -2.049 -2.501 -0.071 RESID 52 (A): -0.468 -1.143 ----- -2.004 -3.398 0.018 RESID 53 (Y): -5.272 -0.337 ----- -2.829 -1.879 -0.806 RESID 54 (E): 3.277 -0.614 ----- -2.077 -2.395 -0.089 RESID 55 (V): -3.322 -0.216 ----- -2.873 -1.679 -0.323 RESID 56 (L): -5.652 -0.373 ----- -2.343 -0.073 0.328 RESID 57 (S): -3.919 0.075 ----- -3.581 -3.260 0.143 RESID 58 (D): 3.379 -0.050 ----- -3.119 -1.817 -0.342 RESID 59 (A): -3.890 -0.144 ----- -2.140 -2.857 -0.106 RESID 60 (K): -1.906 0.257 ----- -4.093 -2.752 0.053 RESID 61 (K): 3.193 -0.123 ----- -2.123 -1.730 0.018 RESID 62 (R): 2.702 -0.403 ----- -1.486 -2.726 0.776 RESID 63 (E): -1.201 -0.004 ----- -2.803 -2.549 -0.850 RESID 64 (L): -1.814 -0.089 ----- -2.793 -2.484 -0.517 RESID 65 (Y): 2.073 -0.078 ----- -2.613 -2.059 -0.249 RESID 66 (D): 0.040 0.130 ----- -2.644 -3.332 0.807 RESID 67 (K): 2.477 -0.375 ----- -1.127 -2.800 -0.013 RESID 68 (G): -0.499 ----- ----- -2.179 ----- 0.135 RESID 69 (G): -2.116 ----- ----- -3.432 ----- -0.186 RESID 70 (E): 0.896 -0.396 ----- -1.621 -2.207 -0.518 DATA CS_STAT_INFO N RMS: 2.263 ppm Count: 66 Average Difference: 0.422 +/- 2.240 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 65 Average Difference: 0.177 +/- 0.331 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: 2.681 ppm Count: 69 Average Difference: 2.549 +/- 0.839 ppm DATA CS_STAT_INFO CB RMS: 2.866 ppm Count: 65 Average Difference: 2.557 +/- 1.306 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 66 Average Difference: -0.006 +/- 0.459 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (M): N 121.418 121.418 118.932 2.486 RESID 2 (M): HA 4.407 4.407 4.725 -0.318 RESID 2 (M): CA 53.075 53.075 55.313 -2.238 RESID 2 (M): CB 30.729 30.729 34.251 -3.522 RESID 2 (M): H 8.153 8.153 8.042 0.111 RESID 3 (V): N 121.368 121.368 126.319 -4.951 RESID 3 (V): HA 4.084 4.084 4.049 0.035 RESID 3 (V): CA 59.255 59.255 63.428 -4.173 RESID 3 (V): CB 30.362 30.362 31.436 -1.075 RESID 3 (V): H 8.154 8.154 8.037 0.117 RESID 4 (K): N 126.046 126.046 126.614 -0.568 RESID 4 (K): HA 4.166 4.166 4.565 -0.399 RESID 4 (K): CA 53.906 53.906 55.903 -1.997 RESID 4 (K): CB 30.454 30.454 33.197 -2.744 RESID 4 (K): H 8.350 8.350 8.627 -0.277 RESID 5 (E): N 122.437 122.437 121.201 1.236 RESID 5 (E): HA 4.327 4.327 4.743 -0.416 RESID 5 (E): CA 53.477 53.477 55.668 -2.191 RESID 5 (E): CB 28.171 28.171 31.822 -3.651 RESID 5 (E): H 8.515 8.515 8.179 0.336 RESID 6 (T): N 114.535 114.535 118.257 -3.722 RESID 6 (T): HA 4.543 4.543 4.549 -0.006 RESID 6 (T): CA 59.305 59.305 61.172 -1.867 RESID 6 (T): CB 67.029 67.029 70.513 -3.484 RESID 6 (T): H 8.374 8.374 8.052 0.322 RESID 7 (T): N 117.101 117.101 115.670 1.431 RESID 7 (T): HA 4.544 4.544 4.179 0.365 RESID 7 (T): CA 59.246 59.246 60.899 -1.653 RESID 7 (T): CB 60.148 60.148 69.845 -9.697 RESID 7 (T): H 8.600 8.600 8.405 0.195 RESID 8 (Y): N 117.507 117.507 120.899 -3.392 RESID 8 (Y): HA 4.291 4.291 4.263 0.028 RESID 8 (Y): CA 54.876 54.876 60.156 -5.280 RESID 8 (Y): CB 34.404 34.404 37.692 -3.288 RESID 8 (Y): H 8.270 8.270 8.631 -0.361 RESID 9 (Y): N 115.054 115.054 117.635 -2.581 RESID 9 (Y): HA 3.760 3.760 4.246 -0.486 RESID 9 (Y): CA 58.792 58.792 60.913 -2.122 RESID 9 (Y): CB 33.994 33.994 37.507 -3.513 RESID 9 (Y): H 7.026 7.026 7.870 -0.844 RESID 10 (D): N 119.619 119.619 118.762 0.857 RESID 10 (D): HA 4.387 4.387 4.637 -0.250 RESID 10 (D): CA 54.822 54.822 56.822 -2.001 RESID 10 (D): CB 38.028 38.028 40.691 -2.663 RESID 10 (D): H 7.803 7.803 8.018 -0.215 RESID 11 (V): N 119.730 119.730 120.676 -0.946 RESID 11 (V): HA 3.617 3.617 3.752 -0.135 RESID 11 (V): CA 63.106 63.106 66.098 -2.992 RESID 11 (V): CB 29.054 29.054 31.530 -2.476 RESID 11 (V): H 8.068 8.068 7.508 0.560 RESID 12 (L): N 115.420 115.420 115.358 0.062 RESID 12 (L): HA 4.265 4.265 4.324 -0.059 RESID 12 (L): CA 51.804 51.804 54.592 -2.788 RESID 12 (L): CB 40.361 40.361 41.468 -1.107 RESID 12 (L): H 6.822 6.822 7.550 -0.728 RESID 13 (G): N 108.195 108.195 106.893 1.302 RESID 13 (G): CA 43.828 43.828 45.990 -2.162 RESID 13 (G): H 7.877 7.877 7.705 0.172 RESID 14 (V): N 110.659 110.659 121.051 -10.392 RESID 14 (V): HA 4.761 4.761 4.290 0.471 RESID 14 (V): CA 55.615 55.615 60.649 -5.034 RESID 14 (V): CB 32.437 32.437 34.248 -1.811 RESID 14 (V): H 7.802 7.802 7.841 -0.039 RESID 15 (K): N 119.857 119.857 127.864 -8.007 RESID 15 (K): HA 4.484 4.484 4.347 0.137 RESID 15 (K): CA 51.224 51.224 54.287 -3.063 RESID 15 (K): CB 32.423 32.423 30.646 1.776 RESID 15 (K): H 8.325 8.325 8.571 -0.246 RESID 16 (P): HA 2.404 2.404 3.733 -1.329 RESID 16 (P): CA 60.642 60.642 64.014 -3.372 RESID 16 (P): CB 29.307 29.307 32.028 -2.721 RESID 17 (N): N 111.653 111.653 116.556 -4.903 RESID 17 (N): HA 4.514 4.514 4.644 -0.130 RESID 17 (N): CA 48.781 48.781 52.621 -3.840 RESID 17 (N): CB 34.279 34.279 37.688 -3.409 RESID 17 (N): H 7.124 7.124 8.177 -1.053 RESID 18 (A): N 122.824 122.824 121.490 1.334 RESID 18 (A): HA 4.317 4.317 4.612 -0.295 RESID 18 (A): CA 50.252 50.252 50.852 -0.600 RESID 18 (A): CB 16.680 16.680 20.735 -4.055 RESID 18 (A): H 7.639 7.639 7.006 0.633 RESID 19 (T): N 113.477 113.477 112.809 0.668 RESID 19 (T): HA 4.481 4.481 4.504 -0.023 RESID 19 (T): CA 57.927 57.927 59.986 -2.058 RESID 19 (T): CB 68.526 68.526 71.039 -2.513 RESID 19 (T): H 8.831 8.831 7.987 0.844 RESID 20 (Q): N 119.439 119.439 120.957 -1.518 RESID 20 (Q): HA 4.012 4.012 4.084 -0.072 RESID 20 (Q): CA 56.748 56.748 59.863 -3.115 RESID 20 (Q): CB 25.303 25.303 28.186 -2.883 RESID 20 (Q): H 9.015 9.015 8.908 0.107 RESID 21 (E): N 119.296 119.296 117.297 1.999 RESID 21 (E): HA 4.045 4.045 4.160 -0.115 RESID 21 (E): CA 57.062 57.062 58.997 -1.935 RESID 21 (E): CB 26.681 26.681 29.324 -2.643 RESID 21 (E): H 8.545 8.545 8.868 -0.323 RESID 22 (E): N 120.581 120.581 121.173 -0.592 RESID 22 (E): HA 3.893 3.893 4.046 -0.153 RESID 22 (E): CA 56.872 56.872 59.061 -2.189 RESID 22 (E): CB 27.504 27.504 29.507 -2.003 RESID 22 (E): H 7.769 7.769 7.809 -0.040 RESID 23 (L): N 120.537 120.537 120.295 0.242 RESID 23 (L): HA 3.943 3.943 3.962 -0.018 RESID 23 (L): CA 55.901 55.901 58.542 -2.641 RESID 23 (L): CB 39.989 39.989 41.210 -1.221 RESID 23 (L): H 8.461 8.461 8.382 0.079 RESID 24 (K): N 119.064 119.064 118.556 0.508 RESID 24 (K): HA 3.985 3.985 3.702 0.283 RESID 24 (K): CA 57.568 57.568 59.582 -2.014 RESID 24 (K): CB 30.049 30.049 32.225 -2.176 RESID 24 (K): H 8.065 8.065 7.676 0.389 RESID 25 (K): N 118.468 118.468 118.082 0.386 RESID 25 (K): HA 3.876 3.876 4.101 -0.225 RESID 25 (K): CA 57.193 57.193 58.851 -1.658 RESID 25 (K): CB 30.344 30.344 32.418 -2.074 RESID 25 (K): H 7.987 7.987 7.424 0.563 RESID 26 (A): N 122.161 122.161 123.255 -1.094 RESID 26 (A): HA 4.099 4.099 3.973 0.126 RESID 26 (A): CA 52.471 52.471 55.098 -2.627 RESID 26 (A): CB 16.262 16.262 18.239 -1.977 RESID 26 (A): H 7.912 7.912 7.756 0.156 RESID 27 (Y): N 117.724 117.724 119.851 -2.127 RESID 27 (Y): HA 3.802 3.802 3.937 -0.135 RESID 27 (Y): CA 58.801 58.801 61.025 -2.224 RESID 27 (Y): CB 36.304 36.304 37.903 -1.599 RESID 27 (Y): H 8.380 8.380 8.199 0.181 RESID 28 (R): N 117.279 117.279 117.013 0.266 RESID 28 (R): HA 3.474 3.474 3.598 -0.124 RESID 28 (R): CA 56.617 56.617 59.758 -3.141 RESID 28 (R): CB 27.058 27.058 29.852 -2.795 RESID 28 (R): H 8.241 8.241 7.678 0.563 RESID 29 (K): N 117.208 117.208 120.628 -3.420 RESID 29 (K): HA 3.899 3.899 3.954 -0.055 RESID 29 (K): CA 56.736 56.736 59.444 -2.708 RESID 29 (K): CB 29.937 29.937 32.219 -2.282 RESID 29 (K): H 7.435 7.435 7.417 0.018 RESID 30 (L): N 119.982 119.982 119.039 0.943 RESID 30 (L): HA 4.000 4.000 4.042 -0.042 RESID 30 (L): CA 54.748 54.748 56.742 -1.994 RESID 30 (L): CB 39.846 39.846 40.591 -0.745 RESID 30 (L): H 7.693 7.693 7.708 -0.015 RESID 31 (A): N 122.483 122.483 122.487 -0.004 RESID 31 (A): HA 3.821 3.821 3.454 0.367 RESID 31 (A): CA 52.359 52.359 54.977 -2.618 RESID 31 (A): CB 14.583 14.583 17.973 -3.390 RESID 31 (A): H 8.858 8.858 8.320 0.538 RESID 32 (L): N 115.222 115.222 116.004 -0.782 RESID 32 (L): HA 3.980 3.980 3.859 0.121 RESID 32 (L): CA 54.233 54.233 56.337 -2.103 RESID 32 (L): CB 39.599 39.599 41.883 -2.284 RESID 32 (L): H 7.094 7.094 7.405 -0.311 RESID 33 (K): N 116.981 116.981 118.638 -1.657 RESID 33 (K): HA 3.900 3.900 3.926 -0.026 RESID 33 (K): CA 55.142 55.142 57.938 -2.796 RESID 33 (K): CB 30.916 30.916 32.440 -1.524 RESID 33 (K): H 7.060 7.060 7.260 -0.200 RESID 34 (Y): N 114.312 114.312 115.217 -0.905 RESID 34 (Y): HA 4.612 4.612 4.330 0.282 RESID 34 (Y): CA 54.242 54.242 58.027 -3.785 RESID 34 (Y): CB 37.084 37.084 37.313 -0.229 RESID 34 (Y): H 7.597 7.597 7.677 -0.080 RESID 35 (H): N 120.482 120.482 120.666 -0.184 RESID 35 (H): HA 3.885 3.885 4.660 -0.775 RESID 35 (H): CA 52.948 52.948 56.393 -3.445 RESID 35 (H): CB 27.909 27.909 31.603 -3.694 RESID 35 (H): H 7.975 7.975 7.363 0.612 RESID 36 (P): HA 4.117 4.117 4.429 -0.312 RESID 36 (P): CA 61.891 61.891 65.341 -3.450 RESID 36 (P): CB 29.520 29.520 32.144 -2.624 RESID 37 (D): N 118.527 118.527 117.350 1.177 RESID 37 (D): HA 4.348 4.348 4.477 -0.129 RESID 37 (D): CA 53.106 53.106 56.469 -3.363 RESID 37 (D): CB 37.719 37.719 40.711 -2.992 RESID 37 (D): H 9.770 9.770 8.684 1.086 RESID 38 (K): N 117.586 117.586 116.293 1.293 RESID 38 (K): HA 4.283 4.283 4.535 -0.252 RESID 38 (K): CA 53.226 53.226 55.834 -2.608 RESID 38 (K): CB 31.080 31.080 34.061 -2.981 RESID 38 (K): H 7.791 7.791 7.553 0.238 RESID 39 (N): N 116.510 116.510 118.044 -1.534 RESID 39 (N): HA 5.010 5.010 5.052 -0.042 RESID 39 (N): CA 47.845 47.845 52.193 -4.348 RESID 39 (N): CB 36.745 36.745 39.486 -2.741 RESID 39 (N): H 7.916 7.916 7.880 0.036 RESID 40 (P): HA 4.426 4.426 4.328 0.098 RESID 40 (P): CA 61.798 61.798 64.816 -3.018 RESID 40 (P): CB 29.565 29.565 31.862 -2.297 RESID 41 (N): N 115.783 115.783 116.969 -1.186 RESID 41 (N): HA 4.729 4.729 4.572 0.157 RESID 41 (N): CA 52.062 52.062 55.213 -3.151 RESID 41 (N): CB 36.392 36.392 38.249 -1.857 RESID 41 (N): H 8.391 8.391 8.777 -0.386 RESID 42 (E): N 119.335 119.335 117.161 2.174 RESID 42 (E): HA 4.698 4.698 4.665 0.033 RESID 42 (E): CA 53.495 53.495 55.698 -2.203 RESID 42 (E): CB 26.836 26.836 31.065 -4.229 RESID 42 (E): H 7.580 7.580 8.093 -0.513 RESID 43 (G): N 107.551 107.551 109.261 -1.710 RESID 43 (G): CA 45.288 45.288 47.191 -1.903 RESID 43 (G): H 8.109 8.109 7.829 0.280 RESID 44 (E): N 121.709 121.709 120.113 1.596 RESID 44 (E): HA 4.051 4.051 4.203 -0.152 RESID 44 (E): CA 56.566 56.566 59.090 -2.524 RESID 44 (E): CB 26.360 26.360 29.100 -2.740 RESID 44 (E): H 8.443 8.443 8.485 -0.042 RESID 45 (K): N 120.647 120.647 121.205 -0.558 RESID 45 (K): HA 3.914 3.914 4.028 -0.114 RESID 45 (K): CA 55.930 55.930 58.955 -3.025 RESID 45 (K): CB 29.047 29.047 32.055 -3.008 RESID 45 (K): H 7.839 7.839 7.934 -0.095 RESID 46 (F): N 118.569 118.569 119.611 -1.042 RESID 46 (F): HA 3.994 3.994 4.143 -0.149 RESID 46 (F): CA 59.107 59.107 59.842 -0.735 RESID 46 (F): CB 36.084 36.084 38.725 -2.641 RESID 46 (F): H 8.346 8.346 8.253 0.093 RESID 47 (K): N 120.958 120.958 119.605 1.353 RESID 47 (K): HA 3.811 3.811 3.915 -0.104 RESID 47 (K): CA 57.143 57.143 59.731 -2.588 RESID 47 (K): CB 29.440 29.440 32.162 -2.722 RESID 47 (K): H 8.091 8.091 7.800 0.291 RESID 48 (Q): N 118.516 118.516 117.418 1.098 RESID 48 (Q): HA 3.986 3.986 4.142 -0.156 RESID 48 (Q): CA 56.373 56.373 58.622 -2.249 RESID 48 (Q): CB 25.927 25.927 28.838 -2.911 RESID 48 (Q): H 7.596 7.596 7.784 -0.188 RESID 49 (I): N 118.711 118.711 120.559 -1.848 RESID 49 (I): HA 3.528 3.528 3.755 -0.227 RESID 49 (I): CA 62.328 62.328 65.403 -3.075 RESID 49 (I): CB 35.884 35.884 37.892 -2.008 RESID 49 (I): H 7.939 7.939 8.134 -0.195 RESID 50 (S): N 116.047 116.047 117.091 -1.044 RESID 50 (S): HA 3.922 3.922 4.004 -0.082 RESID 50 (S): CA 59.491 59.491 62.066 -2.575 RESID 50 (S): CB 59.808 59.808 62.589 -2.781 RESID 50 (S): H 8.020 8.020 8.327 -0.307 RESID 51 (Q): N 122.129 122.129 121.506 0.623 RESID 51 (Q): HA 3.777 3.777 3.836 -0.059 RESID 51 (Q): CA 55.978 55.978 58.541 -2.563 RESID 51 (Q): CB 25.891 25.891 28.434 -2.543 RESID 51 (Q): H 7.923 7.923 8.008 -0.085 RESID 52 (A): N 119.308 119.308 120.839 -1.531 RESID 52 (A): HA 2.614 2.614 3.266 -0.652 RESID 52 (A): CA 51.441 51.441 54.184 -2.744 RESID 52 (A): CB 15.853 15.853 18.266 -2.413 RESID 52 (A): H 7.321 7.321 7.491 -0.170 RESID 53 (Y): N 115.555 115.555 120.472 -4.917 RESID 53 (Y): HA 3.610 3.610 4.058 -0.448 RESID 53 (Y): CA 59.020 59.020 59.348 -0.328 RESID 53 (Y): CB 36.715 36.715 38.120 -1.405 RESID 53 (Y): H 7.986 7.986 8.125 -0.139 RESID 54 (E): N 121.368 121.368 118.836 2.532 RESID 54 (E): HA 3.324 3.324 3.825 -0.501 RESID 54 (E): CA 56.871 56.871 58.284 -1.413 RESID 54 (E): CB 26.479 26.479 28.938 -2.459 RESID 54 (E): H 8.151 8.151 8.101 0.050 RESID 55 (V): N 115.901 115.901 118.142 -2.241 RESID 55 (V): HA 3.358 3.358 3.797 -0.439 RESID 55 (V): CA 63.088 63.088 65.219 -2.131 RESID 55 (V): CB 29.367 29.367 32.019 -2.652 RESID 55 (V): H 6.804 6.804 7.523 -0.719 RESID 56 (L): N 111.319 111.319 118.251 -6.932 RESID 56 (L): HA 3.551 3.551 4.086 -0.535 RESID 56 (L): CA 53.895 53.895 55.317 -1.422 RESID 56 (L): CB 40.086 40.086 40.047 0.039 RESID 56 (L): H 7.419 7.419 7.247 0.172 RESID 57 (S): N 108.463 108.463 111.479 -3.016 RESID 57 (S): HA 4.028 4.028 4.136 -0.108 RESID 57 (S): CA 56.549 56.549 60.274 -3.725 RESID 57 (S): CB 60.356 60.356 63.261 -2.905 RESID 57 (S): H 7.688 7.688 7.491 0.197 RESID 58 (D): N 124.374 124.374 120.064 4.310 RESID 58 (D): HA 4.650 4.650 4.788 -0.138 RESID 58 (D): CA 49.698 49.698 53.236 -3.538 RESID 58 (D): CB 40.799 40.799 43.766 -2.967 RESID 58 (D): H 6.864 6.864 7.309 -0.445 RESID 59 (A): N 127.320 127.320 128.428 -1.108 RESID 59 (A): HA 3.832 3.832 4.028 -0.196 RESID 59 (A): CA 53.276 53.276 55.181 -1.905 RESID 59 (A): CB 16.084 16.084 18.888 -2.804 RESID 59 (A): H 8.701 8.701 8.752 -0.051 RESID 60 (K): N 117.035 117.035 117.101 -0.066 RESID 60 (K): HA 4.153 4.153 4.068 0.085 RESID 60 (K): CA 55.928 55.928 59.166 -3.238 RESID 60 (K): CB 29.180 29.180 32.294 -3.114 RESID 60 (K): H 7.929 7.929 8.222 -0.292 RESID 61 (K): N 121.368 121.368 119.268 2.100 RESID 61 (K): HA 3.940 3.940 4.195 -0.255 RESID 61 (K): CA 57.395 57.395 58.962 -1.567 RESID 61 (K): CB 30.091 30.091 32.616 -2.525 RESID 61 (K): H 8.199 8.199 7.201 0.998 RESID 62 (R): N 122.685 122.685 120.735 1.950 RESID 62 (R): HA 3.654 3.654 4.015 -0.361 RESID 62 (R): CA 57.517 57.517 59.442 -1.925 RESID 62 (R): CB 27.137 27.137 30.174 -3.037 RESID 62 (R): H 9.319 9.319 8.477 0.842 RESID 63 (E): N 118.399 118.399 118.945 -0.546 RESID 63 (E): HA 4.081 4.081 4.107 -0.026 RESID 63 (E): CA 56.801 56.801 59.653 -2.852 RESID 63 (E): CB 27.009 27.009 29.230 -2.221 RESID 63 (E): H 7.560 7.560 8.528 -0.968 RESID 64 (L): N 118.074 118.074 120.314 -2.240 RESID 64 (L): HA 3.991 3.991 4.163 -0.172 RESID 64 (L): CA 55.055 55.055 57.143 -2.088 RESID 64 (L): CB 39.225 39.225 41.719 -2.494 RESID 64 (L): H 7.415 7.415 7.680 -0.265 RESID 65 (Y): N 122.761 122.761 119.946 2.815 RESID 65 (Y): HA 4.079 4.079 4.115 -0.036 RESID 65 (Y): CA 58.905 58.905 61.156 -2.251 RESID 65 (Y): CB 36.148 36.148 38.268 -2.120 RESID 65 (Y): H 8.382 8.382 8.430 -0.048 RESID 66 (D): N 120.746 120.746 119.133 1.613 RESID 66 (D): HA 4.412 4.412 4.382 0.030 RESID 66 (D): CA 53.927 53.927 56.060 -2.133 RESID 66 (D): CB 37.777 37.777 41.477 -3.700 RESID 66 (D): H 9.010 9.010 7.861 1.149 RESID 67 (K): N 117.724 117.724 118.305 -0.581 RESID 67 (K): HA 4.198 4.198 4.511 -0.314 RESID 67 (K): CA 54.612 54.612 55.572 -0.960 RESID 67 (K): CB 30.362 30.362 31.792 -1.430 RESID 67 (K): H 7.640 7.640 7.583 0.057 RESID 68 (G): N 107.203 107.203 108.578 -1.375 RESID 68 (G): CA 43.056 43.056 45.465 -2.409 RESID 68 (G): H 7.733 7.733 7.934 -0.201 RESID 69 (G): N 108.442 108.442 111.186 -2.744 RESID 69 (G): CA 42.278 42.278 45.667 -3.389 RESID 69 (G): H 8.229 8.229 8.338 -0.109 RESID 70 (E): N 120.450 120.450 118.178 2.272 RESID 70 (E): HA 4.209 4.209 4.441 -0.232 RESID 70 (E): CA 53.932 53.932 55.387 -1.455 RESID 70 (E): CB 27.803 27.803 30.423 -2.620 RESID 70 (E): H 8.100 8.100 8.520 -0.420 N HA C CA CB H RESID 3 (V): -4.951 0.035 ----- -4.173 -1.075 0.117 RESID 4 (K): -0.568 -0.399 ----- -1.997 -2.744 -0.277 RESID 5 (E): 1.236 -0.416 ----- -2.191 -3.651 0.336 RESID 6 (T): -3.722 -0.006 ----- -1.867 -3.484 0.322 RESID 7 (T): 1.431 0.365 ----- -1.653 -9.697 0.195 RESID 8 (Y): -3.392 0.028 ----- -5.280 -3.288 -0.361 RESID 9 (Y): -2.581 -0.486 ----- -2.122 -3.513 -0.844 RESID 10 (D): 0.857 -0.250 ----- -2.001 -2.663 -0.215 RESID 11 (V): -0.946 -0.135 ----- -2.992 -2.476 0.560 RESID 12 (L): 0.062 -0.059 ----- -2.788 -1.107 -0.728 RESID 13 (G): 1.302 ----- ----- -2.162 ----- 0.172 RESID 14 (V): -10.392 0.471 ----- -5.034 -1.811 -0.039 RESID 15 (K): -8.007 0.137 ----- -3.063 1.776 -0.246 RESID 16 (P): ----- -1.329 ----- -3.372 -2.721 ----- RESID 17 (N): -4.903 -0.130 ----- -3.840 -3.409 -1.053 RESID 18 (A): 1.334 -0.295 ----- -0.600 -4.055 0.633 RESID 19 (T): 0.668 -0.023 ----- -2.058 -2.513 0.844 RESID 20 (Q): -1.518 -0.072 ----- -3.115 -2.883 0.107 RESID 21 (E): 1.999 -0.115 ----- -1.935 -2.643 -0.323 RESID 22 (E): -0.592 -0.153 ----- -2.189 -2.003 -0.040 RESID 23 (L): 0.242 -0.018 ----- -2.641 -1.221 0.079 RESID 24 (K): 0.508 0.283 ----- -2.014 -2.176 0.389 RESID 25 (K): 0.386 -0.225 ----- -1.658 -2.074 0.563 RESID 26 (A): -1.094 0.126 ----- -2.627 -1.977 0.156 RESID 27 (Y): -2.127 -0.135 ----- -2.224 -1.599 0.181 RESID 28 (R): 0.266 -0.124 ----- -3.141 -2.795 0.563 RESID 29 (K): -3.420 -0.055 ----- -2.708 -2.282 0.018 RESID 30 (L): 0.943 -0.042 ----- -1.994 -0.745 -0.015 RESID 31 (A): -0.004 0.367 ----- -2.618 -3.390 0.538 RESID 32 (L): -0.782 0.121 ----- -2.103 -2.284 -0.311 RESID 33 (K): -1.657 -0.026 ----- -2.796 -1.524 -0.200 RESID 34 (Y): -0.905 0.282 ----- -3.785 -0.229 -0.080 RESID 35 (H): -0.184 -0.775 ----- -3.445 -3.694 0.612 RESID 36 (P): ----- -0.312 ----- -3.450 -2.624 ----- RESID 37 (D): 1.177 -0.129 ----- -3.363 -2.992 1.086 RESID 38 (K): 1.293 -0.252 ----- -2.608 -2.981 0.238 RESID 39 (N): -1.534 -0.042 ----- -4.348 -2.741 0.036 RESID 40 (P): ----- 0.098 ----- -3.018 -2.297 ----- RESID 41 (N): -1.186 0.157 ----- -3.151 -1.857 -0.386 RESID 42 (E): 2.174 0.033 ----- -2.203 -4.229 -0.513 RESID 43 (G): -1.710 ----- ----- -1.903 ----- 0.280 RESID 44 (E): 1.596 -0.152 ----- -2.524 -2.740 -0.042 RESID 45 (K): -0.558 -0.114 ----- -3.025 -3.008 -0.095 RESID 46 (F): -1.042 -0.149 ----- -0.735 -2.641 0.093 RESID 47 (K): 1.353 -0.104 ----- -2.588 -2.722 0.291 RESID 48 (Q): 1.098 -0.156 ----- -2.249 -2.911 -0.188 RESID 49 (I): -1.848 -0.227 ----- -3.075 -2.008 -0.195 RESID 50 (S): -1.044 -0.082 ----- -2.575 -2.781 -0.307 RESID 51 (Q): 0.623 -0.059 ----- -2.563 -2.543 -0.085 RESID 52 (A): -1.531 -0.652 ----- -2.744 -2.413 -0.170 RESID 53 (Y): -4.917 -0.448 ----- -0.328 -1.405 -0.139 RESID 54 (E): 2.532 -0.501 ----- -1.413 -2.459 0.050 RESID 55 (V): -2.241 -0.439 ----- -2.131 -2.652 -0.719 RESID 56 (L): -6.932 -0.535 ----- -1.422 0.039 0.172 RESID 57 (S): -3.016 -0.108 ----- -3.725 -2.905 0.197 RESID 58 (D): 4.310 -0.138 ----- -3.538 -2.967 -0.445 RESID 59 (A): -1.108 -0.196 ----- -1.905 -2.804 -0.051 RESID 60 (K): -0.066 0.085 ----- -3.238 -3.114 -0.292 RESID 61 (K): 2.100 -0.255 ----- -1.567 -2.525 0.998 RESID 62 (R): 1.950 -0.361 ----- -1.925 -3.037 0.842 RESID 63 (E): -0.546 -0.026 ----- -2.852 -2.221 -0.968 RESID 64 (L): -2.240 -0.172 ----- -2.088 -2.494 -0.265 RESID 65 (Y): 2.815 -0.036 ----- -2.251 -2.120 -0.048 RESID 66 (D): 1.613 0.030 ----- -2.133 -3.700 1.149 RESID 67 (K): -0.581 -0.314 ----- -0.960 -1.430 0.057 RESID 68 (G): -1.375 ----- ----- -2.409 ----- -0.201 RESID 69 (G): -2.744 ----- ----- -3.389 ----- -0.109 RESID 70 (E): 2.272 -0.232 ----- -1.455 -2.620 -0.420 DATA CS_STAT_INFO N RMS: 2.692 ppm Count: 66 Average Difference: 0.717 +/- 2.614 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 65 Average Difference: 0.141 +/- 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: 2.700 ppm Count: 69 Average Difference: 2.540 +/- 0.923 ppm DATA CS_STAT_INFO CB RMS: 2.869 ppm Count: 65 Average Difference: 2.544 +/- 1.336 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 66 Average Difference: -0.024 +/- 0.453 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (M): N 121.418 121.418 117.555 3.863 RESID 2 (M): HA 4.407 4.407 4.666 -0.259 RESID 2 (M): CA 53.075 53.075 55.198 -2.123 RESID 2 (M): CB 30.729 30.729 34.768 -4.039 RESID 2 (M): H 8.153 8.153 8.004 0.149 RESID 3 (V): N 121.368 121.368 125.002 -3.634 RESID 3 (V): HA 4.084 4.084 3.947 0.137 RESID 3 (V): CA 59.255 59.255 63.124 -3.869 RESID 3 (V): CB 30.362 30.362 31.667 -1.305 RESID 3 (V): H 8.154 8.154 7.966 0.188 RESID 4 (K): N 126.046 126.046 128.086 -2.040 RESID 4 (K): HA 4.166 4.166 4.560 -0.394 RESID 4 (K): CA 53.906 53.906 55.743 -1.837 RESID 4 (K): CB 30.454 30.454 32.059 -1.605 RESID 4 (K): H 8.350 8.350 8.056 0.294 RESID 5 (E): N 122.437 122.437 121.833 0.604 RESID 5 (E): HA 4.327 4.327 4.620 -0.293 RESID 5 (E): CA 53.477 53.477 55.822 -2.345 RESID 5 (E): CB 28.171 28.171 31.089 -2.918 RESID 5 (E): H 8.515 8.515 8.461 0.054 RESID 6 (T): N 114.535 114.535 114.936 -0.401 RESID 6 (T): HA 4.543 4.543 4.565 -0.022 RESID 6 (T): CA 59.305 59.305 60.792 -1.487 RESID 6 (T): CB 67.029 67.029 70.355 -3.326 RESID 6 (T): H 8.374 8.374 7.798 0.576 RESID 7 (T): N 117.101 117.101 115.358 1.743 RESID 7 (T): HA 4.544 4.544 4.135 0.409 RESID 7 (T): CA 59.246 59.246 61.348 -2.102 RESID 7 (T): CB 60.148 60.148 70.089 -9.941 RESID 7 (T): H 8.600 8.600 8.408 0.192 RESID 8 (Y): N 117.507 117.507 121.425 -3.918 RESID 8 (Y): HA 4.291 4.291 4.285 0.006 RESID 8 (Y): CA 54.876 54.876 60.932 -6.056 RESID 8 (Y): CB 34.404 34.404 37.602 -3.198 RESID 8 (Y): H 8.270 8.270 8.326 -0.056 RESID 9 (Y): N 115.054 115.054 117.431 -2.377 RESID 9 (Y): HA 3.760 3.760 4.247 -0.487 RESID 9 (Y): CA 58.792 58.792 61.387 -2.595 RESID 9 (Y): CB 33.994 33.994 37.575 -3.581 RESID 9 (Y): H 7.026 7.026 7.997 -0.971 RESID 10 (D): N 119.619 119.619 119.365 0.254 RESID 10 (D): HA 4.387 4.387 4.722 -0.335 RESID 10 (D): CA 54.822 54.822 56.986 -2.164 RESID 10 (D): CB 38.028 38.028 40.801 -2.773 RESID 10 (D): H 7.803 7.803 7.915 -0.112 RESID 11 (V): N 119.730 119.730 121.261 -1.531 RESID 11 (V): HA 3.617 3.617 3.759 -0.142 RESID 11 (V): CA 63.106 63.106 65.953 -2.847 RESID 11 (V): CB 29.054 29.054 31.569 -2.515 RESID 11 (V): H 8.068 8.068 7.608 0.460 RESID 12 (L): N 115.420 115.420 115.083 0.337 RESID 12 (L): HA 4.265 4.265 4.335 -0.070 RESID 12 (L): CA 51.804 51.804 54.794 -2.990 RESID 12 (L): CB 40.361 40.361 41.747 -1.386 RESID 12 (L): H 6.822 6.822 7.548 -0.726 RESID 13 (G): N 108.195 108.195 106.787 1.408 RESID 13 (G): CA 43.828 43.828 45.644 -1.816 RESID 13 (G): H 7.877 7.877 7.877 0.000 RESID 14 (V): N 110.659 110.659 115.999 -5.340 RESID 14 (V): HA 4.761 4.761 4.582 0.179 RESID 14 (V): CA 55.615 55.615 59.432 -3.817 RESID 14 (V): CB 32.437 32.437 34.666 -2.229 RESID 14 (V): H 7.802 7.802 7.761 0.041 RESID 15 (K): N 119.857 119.857 124.200 -4.343 RESID 15 (K): HA 4.484 4.484 4.334 0.150 RESID 15 (K): CA 51.224 51.224 54.981 -3.757 RESID 15 (K): CB 32.423 32.423 30.524 1.899 RESID 15 (K): H 8.325 8.325 8.566 -0.241 RESID 16 (P): HA 2.404 2.404 4.102 -1.698 RESID 16 (P): CA 60.642 60.642 64.487 -3.845 RESID 16 (P): CB 29.307 29.307 32.022 -2.715 RESID 17 (N): N 111.653 111.653 115.786 -4.133 RESID 17 (N): HA 4.514 4.514 4.607 -0.093 RESID 17 (N): CA 48.781 48.781 52.441 -3.660 RESID 17 (N): CB 34.279 34.279 37.701 -3.422 RESID 17 (N): H 7.124 7.124 8.031 -0.907 RESID 18 (A): N 122.824 122.824 122.497 0.327 RESID 18 (A): HA 4.317 4.317 4.642 -0.325 RESID 18 (A): CA 50.252 50.252 51.529 -1.277 RESID 18 (A): CB 16.680 16.680 19.227 -2.547 RESID 18 (A): H 7.639 7.639 7.034 0.605 RESID 19 (T): N 113.477 113.477 117.237 -3.760 RESID 19 (T): HA 4.481 4.481 4.421 0.060 RESID 19 (T): CA 57.927 57.927 60.964 -3.037 RESID 19 (T): CB 68.526 68.526 70.633 -2.107 RESID 19 (T): H 8.831 8.831 8.742 0.089 RESID 20 (Q): N 119.439 119.439 121.028 -1.589 RESID 20 (Q): HA 4.012 4.012 3.963 0.049 RESID 20 (Q): CA 56.748 56.748 60.107 -3.359 RESID 20 (Q): CB 25.303 25.303 28.218 -2.916 RESID 20 (Q): H 9.015 9.015 8.988 0.027 RESID 21 (E): N 119.296 119.296 117.713 1.583 RESID 21 (E): HA 4.045 4.045 4.240 -0.195 RESID 21 (E): CA 57.062 57.062 58.652 -1.590 RESID 21 (E): CB 26.681 26.681 29.270 -2.589 RESID 21 (E): H 8.545 8.545 8.844 -0.299 RESID 22 (E): N 120.581 120.581 121.164 -0.583 RESID 22 (E): HA 3.893 3.893 4.043 -0.150 RESID 22 (E): CA 56.872 56.872 59.093 -2.221 RESID 22 (E): CB 27.504 27.504 29.422 -1.918 RESID 22 (E): H 7.769 7.769 7.651 0.118 RESID 23 (L): N 120.537 120.537 119.416 1.121 RESID 23 (L): HA 3.943 3.943 4.135 -0.192 RESID 23 (L): CA 55.901 55.901 58.570 -2.669 RESID 23 (L): CB 39.989 39.989 41.425 -1.436 RESID 23 (L): H 8.461 8.461 8.316 0.145 RESID 24 (K): N 119.064 119.064 118.303 0.761 RESID 24 (K): HA 3.985 3.985 3.853 0.132 RESID 24 (K): CA 57.568 57.568 59.211 -1.643 RESID 24 (K): CB 30.049 30.049 31.654 -1.605 RESID 24 (K): H 8.065 8.065 7.673 0.392 RESID 25 (K): N 118.468 118.468 119.809 -1.341 RESID 25 (K): HA 3.876 3.876 4.024 -0.148 RESID 25 (K): CA 57.193 57.193 59.345 -2.152 RESID 25 (K): CB 30.344 30.344 32.369 -2.025 RESID 25 (K): H 7.987 7.987 7.806 0.181 RESID 26 (A): N 122.161 122.161 121.852 0.309 RESID 26 (A): HA 4.099 4.099 4.139 -0.040 RESID 26 (A): CA 52.471 52.471 54.555 -2.084 RESID 26 (A): CB 16.262 16.262 18.653 -2.391 RESID 26 (A): H 7.912 7.912 8.273 -0.361 RESID 27 (Y): N 117.724 117.724 120.368 -2.644 RESID 27 (Y): HA 3.802 3.802 4.023 -0.221 RESID 27 (Y): CA 58.801 58.801 61.342 -2.541 RESID 27 (Y): CB 36.304 36.304 38.146 -1.842 RESID 27 (Y): H 8.380 8.380 8.370 0.010 RESID 28 (R): N 117.279 117.279 117.139 0.140 RESID 28 (R): HA 3.474 3.474 3.733 -0.259 RESID 28 (R): CA 56.617 56.617 59.900 -3.283 RESID 28 (R): CB 27.058 27.058 30.072 -3.014 RESID 28 (R): H 8.241 8.241 8.196 0.045 RESID 29 (K): N 117.208 117.208 118.361 -1.153 RESID 29 (K): HA 3.899 3.899 4.099 -0.200 RESID 29 (K): CA 56.736 56.736 58.558 -1.822 RESID 29 (K): CB 29.937 29.937 31.910 -1.973 RESID 29 (K): H 7.435 7.435 7.455 -0.020 RESID 30 (L): N 119.982 119.982 118.958 1.024 RESID 30 (L): HA 4.000 4.000 4.246 -0.246 RESID 30 (L): CA 54.748 54.748 55.650 -0.902 RESID 30 (L): CB 39.846 39.846 42.520 -2.674 RESID 30 (L): H 7.693 7.693 7.491 0.202 RESID 31 (A): N 122.483 122.483 123.145 -0.662 RESID 31 (A): HA 3.821 3.821 3.471 0.350 RESID 31 (A): CA 52.359 52.359 55.202 -2.843 RESID 31 (A): CB 14.583 14.583 18.450 -3.867 RESID 31 (A): H 8.858 8.858 8.211 0.647 RESID 32 (L): N 115.222 115.222 114.775 0.447 RESID 32 (L): HA 3.980 3.980 4.102 -0.122 RESID 32 (L): CA 54.233 54.233 56.338 -2.105 RESID 32 (L): CB 39.599 39.599 41.318 -1.719 RESID 32 (L): H 7.094 7.094 7.479 -0.385 RESID 33 (K): N 116.981 116.981 121.247 -4.266 RESID 33 (K): HA 3.900 3.900 3.859 0.041 RESID 33 (K): CA 55.142 55.142 58.753 -3.611 RESID 33 (K): CB 30.916 30.916 31.909 -0.993 RESID 33 (K): H 7.060 7.060 7.434 -0.374 RESID 34 (Y): N 114.312 114.312 114.227 0.085 RESID 34 (Y): HA 4.612 4.612 4.447 0.165 RESID 34 (Y): CA 54.242 54.242 57.587 -3.345 RESID 34 (Y): CB 37.084 37.084 37.157 -0.073 RESID 34 (Y): H 7.597 7.597 7.570 0.027 RESID 35 (H): N 120.482 120.482 121.232 -0.750 RESID 35 (H): HA 3.885 3.885 4.598 -0.713 RESID 35 (H): CA 52.948 52.948 56.537 -3.589 RESID 35 (H): CB 27.909 27.909 31.946 -4.037 RESID 35 (H): H 7.975 7.975 7.101 0.874 RESID 36 (P): HA 4.117 4.117 4.396 -0.279 RESID 36 (P): CA 61.891 61.891 65.084 -3.193 RESID 36 (P): CB 29.520 29.520 32.370 -2.850 RESID 37 (D): N 118.527 118.527 118.713 -0.186 RESID 37 (D): HA 4.348 4.348 4.461 -0.113 RESID 37 (D): CA 53.106 53.106 56.769 -3.663 RESID 37 (D): CB 37.719 37.719 41.069 -3.350 RESID 37 (D): H 9.770 9.770 8.409 1.361 RESID 38 (K): N 117.586 117.586 115.494 2.092 RESID 38 (K): HA 4.283 4.283 4.478 -0.195 RESID 38 (K): CA 53.226 53.226 55.845 -2.619 RESID 38 (K): CB 31.080 31.080 34.507 -3.427 RESID 38 (K): H 7.791 7.791 7.623 0.168 RESID 39 (N): N 116.510 116.510 118.493 -1.983 RESID 39 (N): HA 5.010 5.010 5.090 -0.080 RESID 39 (N): CA 47.845 47.845 51.407 -3.562 RESID 39 (N): CB 36.745 36.745 38.895 -2.151 RESID 39 (N): H 7.916 7.916 7.731 0.185 RESID 40 (P): HA 4.426 4.426 4.661 -0.235 RESID 40 (P): CA 61.798 61.798 64.380 -2.582 RESID 40 (P): CB 29.565 29.565 31.849 -2.284 RESID 41 (N): N 115.783 115.783 117.385 -1.602 RESID 41 (N): HA 4.729 4.729 4.723 0.006 RESID 41 (N): CA 52.062 52.062 55.404 -3.342 RESID 41 (N): CB 36.392 36.392 38.992 -2.600 RESID 41 (N): H 8.391 8.391 8.730 -0.339 RESID 42 (E): N 119.335 119.335 119.020 0.315 RESID 42 (E): HA 4.698 4.698 4.525 0.173 RESID 42 (E): CA 53.495 53.495 56.508 -3.013 RESID 42 (E): CB 26.836 26.836 30.015 -3.179 RESID 42 (E): H 7.580 7.580 8.290 -0.710 RESID 43 (G): N 107.551 107.551 108.238 -0.687 RESID 43 (G): CA 45.288 45.288 46.586 -1.298 RESID 43 (G): H 8.109 8.109 8.494 -0.385 RESID 44 (E): N 121.709 121.709 120.633 1.076 RESID 44 (E): HA 4.051 4.051 4.197 -0.146 RESID 44 (E): CA 56.566 56.566 58.603 -2.037 RESID 44 (E): CB 26.360 26.360 29.621 -3.261 RESID 44 (E): H 8.443 8.443 8.135 0.308 RESID 45 (K): N 120.647 120.647 120.804 -0.157 RESID 45 (K): HA 3.914 3.914 3.914 0.000 RESID 45 (K): CA 55.930 55.930 59.000 -3.070 RESID 45 (K): CB 29.047 29.047 31.810 -2.763 RESID 45 (K): H 7.839 7.839 8.116 -0.277 RESID 46 (F): N 118.569 118.569 119.505 -0.936 RESID 46 (F): HA 3.994 3.994 4.111 -0.117 RESID 46 (F): CA 59.107 59.107 59.690 -0.583 RESID 46 (F): CB 36.084 36.084 38.736 -2.652 RESID 46 (F): H 8.346 8.346 8.026 0.320 RESID 47 (K): N 120.958 120.958 118.697 2.261 RESID 47 (K): HA 3.811 3.811 4.031 -0.220 RESID 47 (K): CA 57.143 57.143 59.683 -2.540 RESID 47 (K): CB 29.440 29.440 32.109 -2.669 RESID 47 (K): H 8.091 8.091 7.840 0.251 RESID 48 (Q): N 118.516 118.516 117.909 0.607 RESID 48 (Q): HA 3.986 3.986 4.125 -0.139 RESID 48 (Q): CA 56.373 56.373 59.002 -2.629 RESID 48 (Q): CB 25.927 25.927 28.399 -2.472 RESID 48 (Q): H 7.596 7.596 7.667 -0.071 RESID 49 (I): N 118.711 118.711 119.995 -1.284 RESID 49 (I): HA 3.528 3.528 3.731 -0.203 RESID 49 (I): CA 62.328 62.328 65.397 -3.069 RESID 49 (I): CB 35.884 35.884 37.712 -1.828 RESID 49 (I): H 7.939 7.939 7.634 0.305 RESID 50 (S): N 116.047 116.047 116.781 -0.734 RESID 50 (S): HA 3.922 3.922 4.332 -0.410 RESID 50 (S): CA 59.491 59.491 61.557 -2.067 RESID 50 (S): CB 59.808 59.808 62.945 -3.137 RESID 50 (S): H 8.020 8.020 8.316 -0.296 RESID 51 (Q): N 122.129 122.129 121.305 0.824 RESID 51 (Q): HA 3.777 3.777 3.875 -0.098 RESID 51 (Q): CA 55.978 55.978 58.713 -2.735 RESID 51 (Q): CB 25.891 25.891 28.767 -2.876 RESID 51 (Q): H 7.923 7.923 8.307 -0.384 RESID 52 (A): N 119.308 119.308 121.814 -2.506 RESID 52 (A): HA 2.614 2.614 3.578 -0.964 RESID 52 (A): CA 51.441 51.441 54.472 -3.031 RESID 52 (A): CB 15.853 15.853 18.161 -2.308 RESID 52 (A): H 7.321 7.321 7.465 -0.144 RESID 53 (Y): N 115.555 115.555 120.574 -5.019 RESID 53 (Y): HA 3.610 3.610 3.936 -0.326 RESID 53 (Y): CA 59.020 59.020 60.681 -1.661 RESID 53 (Y): CB 36.715 36.715 38.129 -1.414 RESID 53 (Y): H 7.986 7.986 8.439 -0.453 RESID 54 (E): N 121.368 121.368 119.431 1.937 RESID 54 (E): HA 3.324 3.324 3.647 -0.323 RESID 54 (E): CA 56.871 56.871 59.068 -2.197 RESID 54 (E): CB 26.479 26.479 28.982 -2.503 RESID 54 (E): H 8.151 8.151 8.248 -0.097 RESID 55 (V): N 115.901 115.901 118.520 -2.619 RESID 55 (V): HA 3.358 3.358 3.478 -0.120 RESID 55 (V): CA 63.088 63.088 65.699 -2.611 RESID 55 (V): CB 29.367 29.367 30.510 -1.143 RESID 55 (V): H 6.804 6.804 7.382 -0.578 RESID 56 (L): N 111.319 111.319 116.000 -4.681 RESID 56 (L): HA 3.551 3.551 4.087 -0.536 RESID 56 (L): CA 53.895 53.895 55.312 -1.417 RESID 56 (L): CB 40.086 40.086 39.840 0.246 RESID 56 (L): H 7.419 7.419 7.094 0.325 RESID 57 (S): N 108.463 108.463 111.553 -3.090 RESID 57 (S): HA 4.028 4.028 4.022 0.006 RESID 57 (S): CA 56.549 56.549 59.567 -3.018 RESID 57 (S): CB 60.356 60.356 63.164 -2.808 RESID 57 (S): H 7.688 7.688 7.321 0.367 RESID 58 (D): N 124.374 124.374 122.052 2.322 RESID 58 (D): HA 4.650 4.650 4.715 -0.065 RESID 58 (D): CA 49.698 49.698 52.850 -3.152 RESID 58 (D): CB 40.799 40.799 42.831 -2.032 RESID 58 (D): H 6.864 6.864 7.204 -0.340 RESID 59 (A): N 127.320 127.320 128.062 -0.742 RESID 59 (A): HA 3.832 3.832 4.082 -0.250 RESID 59 (A): CA 53.276 53.276 54.418 -1.142 RESID 59 (A): CB 16.084 16.084 18.916 -2.832 RESID 59 (A): H 8.701 8.701 8.794 -0.093 RESID 60 (K): N 117.035 117.035 117.662 -0.627 RESID 60 (K): HA 4.153 4.153 4.222 -0.069 RESID 60 (K): CA 55.928 55.928 57.358 -1.430 RESID 60 (K): CB 29.180 29.180 32.752 -3.572 RESID 60 (K): H 7.929 7.929 8.008 -0.079 RESID 61 (K): N 121.368 121.368 120.463 0.905 RESID 61 (K): HA 3.940 3.940 3.897 0.043 RESID 61 (K): CA 57.395 57.395 59.897 -2.502 RESID 61 (K): CB 30.091 30.091 32.367 -2.276 RESID 61 (K): H 8.199 8.199 8.575 -0.376 RESID 62 (R): N 122.685 122.685 118.596 4.089 RESID 62 (R): HA 3.654 3.654 4.071 -0.417 RESID 62 (R): CA 57.517 57.517 59.522 -2.005 RESID 62 (R): CB 27.137 27.137 30.094 -2.957 RESID 62 (R): H 9.319 9.319 8.504 0.815 RESID 63 (E): N 118.399 118.399 119.602 -1.203 RESID 63 (E): HA 4.081 4.081 4.097 -0.016 RESID 63 (E): CA 56.801 56.801 59.450 -2.649 RESID 63 (E): CB 27.009 27.009 29.529 -2.520 RESID 63 (E): H 7.560 7.560 7.686 -0.126 RESID 64 (L): N 118.074 118.074 118.896 -0.822 RESID 64 (L): HA 3.991 3.991 4.142 -0.151 RESID 64 (L): CA 55.055 55.055 57.090 -2.035 RESID 64 (L): CB 39.225 39.225 41.757 -2.532 RESID 64 (L): H 7.415 7.415 7.667 -0.252 RESID 65 (Y): N 122.761 122.761 121.149 1.612 RESID 65 (Y): HA 4.079 4.079 4.140 -0.061 RESID 65 (Y): CA 58.905 58.905 61.379 -2.474 RESID 65 (Y): CB 36.148 36.148 38.396 -2.248 RESID 65 (Y): H 8.382 8.382 8.775 -0.393 RESID 66 (D): N 120.746 120.746 118.928 1.818 RESID 66 (D): HA 4.412 4.412 4.324 0.088 RESID 66 (D): CA 53.927 53.927 55.858 -1.931 RESID 66 (D): CB 37.777 37.777 41.418 -3.641 RESID 66 (D): H 9.010 9.010 7.823 1.187 RESID 67 (K): N 117.724 117.724 117.175 0.549 RESID 67 (K): HA 4.198 4.198 4.473 -0.275 RESID 67 (K): CA 54.612 54.612 55.636 -1.024 RESID 67 (K): CB 30.362 30.362 31.887 -1.525 RESID 67 (K): H 7.640 7.640 7.329 0.311 RESID 68 (G): N 107.203 107.203 109.842 -2.639 RESID 68 (G): CA 43.056 43.056 45.469 -2.413 RESID 68 (G): H 7.733 7.733 8.132 -0.399 RESID 69 (G): N 108.442 108.442 109.904 -1.462 RESID 69 (G): CA 42.278 42.278 45.791 -3.513 RESID 69 (G): H 8.229 8.229 7.966 0.263 RESID 70 (E): N 120.450 120.450 118.036 2.414 RESID 70 (E): HA 4.209 4.209 4.453 -0.244 RESID 70 (E): CA 53.932 53.932 55.983 -2.051 RESID 70 (E): CB 27.803 27.803 30.124 -2.321 RESID 70 (E): H 8.100 8.100 8.497 -0.397 N HA C CA CB H RESID 3 (V): -3.634 0.137 ----- -3.869 -1.305 0.188 RESID 4 (K): -2.040 -0.394 ----- -1.837 -1.605 0.294 RESID 5 (E): 0.604 -0.293 ----- -2.345 -2.918 0.054 RESID 6 (T): -0.401 -0.022 ----- -1.487 -3.326 0.576 RESID 7 (T): 1.743 0.409 ----- -2.102 -9.941 0.192 RESID 8 (Y): -3.918 0.006 ----- -6.056 -3.198 -0.056 RESID 9 (Y): -2.377 -0.487 ----- -2.595 -3.581 -0.971 RESID 10 (D): 0.254 -0.335 ----- -2.164 -2.773 -0.112 RESID 11 (V): -1.531 -0.142 ----- -2.847 -2.515 0.460 RESID 12 (L): 0.337 -0.070 ----- -2.990 -1.386 -0.726 RESID 13 (G): 1.408 ----- ----- -1.816 ----- 0.000 RESID 14 (V): -5.340 0.179 ----- -3.817 -2.229 0.041 RESID 15 (K): -4.343 0.150 ----- -3.757 1.899 -0.241 RESID 16 (P): ----- -1.698 ----- -3.845 -2.715 ----- RESID 17 (N): -4.133 -0.093 ----- -3.660 -3.422 -0.907 RESID 18 (A): 0.327 -0.325 ----- -1.277 -2.547 0.605 RESID 19 (T): -3.760 0.060 ----- -3.037 -2.107 0.089 RESID 20 (Q): -1.589 0.049 ----- -3.359 -2.916 0.027 RESID 21 (E): 1.583 -0.195 ----- -1.590 -2.589 -0.299 RESID 22 (E): -0.583 -0.150 ----- -2.221 -1.918 0.118 RESID 23 (L): 1.121 -0.192 ----- -2.669 -1.436 0.145 RESID 24 (K): 0.761 0.132 ----- -1.643 -1.605 0.392 RESID 25 (K): -1.341 -0.148 ----- -2.152 -2.025 0.181 RESID 26 (A): 0.309 -0.040 ----- -2.084 -2.391 -0.361 RESID 27 (Y): -2.644 -0.221 ----- -2.541 -1.842 0.010 RESID 28 (R): 0.140 -0.259 ----- -3.283 -3.014 0.045 RESID 29 (K): -1.153 -0.200 ----- -1.822 -1.973 -0.020 RESID 30 (L): 1.024 -0.246 ----- -0.902 -2.674 0.202 RESID 31 (A): -0.662 0.350 ----- -2.843 -3.867 0.647 RESID 32 (L): 0.447 -0.122 ----- -2.105 -1.719 -0.385 RESID 33 (K): -4.266 0.041 ----- -3.611 -0.993 -0.374 RESID 34 (Y): 0.085 0.165 ----- -3.345 -0.073 0.027 RESID 35 (H): -0.750 -0.713 ----- -3.589 -4.037 0.874 RESID 36 (P): ----- -0.279 ----- -3.193 -2.850 ----- RESID 37 (D): -0.186 -0.113 ----- -3.663 -3.350 1.361 RESID 38 (K): 2.092 -0.195 ----- -2.619 -3.427 0.168 RESID 39 (N): -1.983 -0.080 ----- -3.562 -2.151 0.185 RESID 40 (P): ----- -0.235 ----- -2.582 -2.284 ----- RESID 41 (N): -1.602 0.006 ----- -3.342 -2.600 -0.339 RESID 42 (E): 0.315 0.173 ----- -3.013 -3.179 -0.710 RESID 43 (G): -0.687 ----- ----- -1.298 ----- -0.385 RESID 44 (E): 1.076 -0.146 ----- -2.037 -3.261 0.308 RESID 45 (K): -0.157 0.000 ----- -3.070 -2.763 -0.277 RESID 46 (F): -0.936 -0.117 ----- -0.583 -2.652 0.320 RESID 47 (K): 2.261 -0.220 ----- -2.540 -2.669 0.251 RESID 48 (Q): 0.607 -0.139 ----- -2.629 -2.472 -0.071 RESID 49 (I): -1.284 -0.203 ----- -3.069 -1.828 0.305 RESID 50 (S): -0.734 -0.410 ----- -2.067 -3.137 -0.296 RESID 51 (Q): 0.824 -0.098 ----- -2.735 -2.876 -0.384 RESID 52 (A): -2.506 -0.964 ----- -3.031 -2.308 -0.144 RESID 53 (Y): -5.019 -0.326 ----- -1.661 -1.414 -0.453 RESID 54 (E): 1.937 -0.323 ----- -2.197 -2.503 -0.097 RESID 55 (V): -2.619 -0.120 ----- -2.611 -1.143 -0.578 RESID 56 (L): -4.681 -0.536 ----- -1.417 0.246 0.325 RESID 57 (S): -3.090 0.006 ----- -3.018 -2.808 0.367 RESID 58 (D): 2.322 -0.065 ----- -3.152 -2.032 -0.340 RESID 59 (A): -0.742 -0.250 ----- -1.142 -2.832 -0.093 RESID 60 (K): -0.627 -0.069 ----- -1.430 -3.572 -0.079 RESID 61 (K): 0.905 0.043 ----- -2.502 -2.276 -0.376 RESID 62 (R): 4.089 -0.417 ----- -2.005 -2.957 0.815 RESID 63 (E): -1.203 -0.016 ----- -2.649 -2.520 -0.126 RESID 64 (L): -0.822 -0.151 ----- -2.035 -2.532 -0.252 RESID 65 (Y): 1.612 -0.061 ----- -2.474 -2.248 -0.393 RESID 66 (D): 1.818 0.088 ----- -1.931 -3.641 1.187 RESID 67 (K): 0.549 -0.275 ----- -1.024 -1.525 0.311 RESID 68 (G): -2.639 ----- ----- -2.413 ----- -0.399 RESID 69 (G): -1.462 ----- ----- -3.513 ----- 0.263 RESID 70 (E): 2.414 -0.244 ----- -2.051 -2.321 -0.397 DATA CS_STAT_INFO N RMS: 2.204 ppm Count: 66 Average Difference: 0.615 +/- 2.132 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 65 Average Difference: 0.164 +/- 0.296 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: 2.699 ppm Count: 69 Average Difference: 2.546 +/- 0.903 ppm DATA CS_STAT_INFO CB RMS: 2.847 ppm Count: 65 Average Difference: 2.502 +/- 1.368 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 66 Average Difference: -0.013 +/- 0.441 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (M): N 121.418 121.418 119.218 2.200 RESID 2 (M): HA 4.407 4.407 4.785 -0.378 RESID 2 (M): CA 53.075 53.075 55.336 -2.260 RESID 2 (M): CB 30.729 30.729 35.079 -4.350 RESID 2 (M): H 8.153 8.153 8.073 0.080 RESID 3 (V): N 121.368 121.368 124.483 -3.115 RESID 3 (V): HA 4.084 4.084 4.005 0.079 RESID 3 (V): CA 59.255 59.255 63.561 -4.306 RESID 3 (V): CB 30.362 30.362 32.212 -1.850 RESID 3 (V): H 8.154 8.154 8.017 0.137 RESID 4 (K): N 126.046 126.046 128.581 -2.535 RESID 4 (K): HA 4.166 4.166 4.501 -0.335 RESID 4 (K): CA 53.906 53.906 55.611 -1.705 RESID 4 (K): CB 30.454 30.454 32.994 -2.540 RESID 4 (K): H 8.350 8.350 8.737 -0.387 RESID 5 (E): N 122.437 122.437 120.555 1.882 RESID 5 (E): HA 4.327 4.327 4.604 -0.277 RESID 5 (E): CA 53.477 53.477 55.755 -2.279 RESID 5 (E): CB 28.171 28.171 28.792 -0.621 RESID 5 (E): H 8.515 8.515 8.144 0.371 RESID 6 (T): N 114.535 114.535 117.677 -3.142 RESID 6 (T): HA 4.543 4.543 4.489 0.054 RESID 6 (T): CA 59.305 59.305 61.174 -1.869 RESID 6 (T): CB 67.029 67.029 70.264 -3.235 RESID 6 (T): H 8.374 8.374 8.036 0.338 RESID 7 (T): N 117.101 117.101 116.402 0.699 RESID 7 (T): HA 4.544 4.544 4.143 0.401 RESID 7 (T): CA 59.246 59.246 61.257 -2.011 RESID 7 (T): CB 60.148 60.148 70.017 -9.869 RESID 7 (T): H 8.600 8.600 8.119 0.481 RESID 8 (Y): N 117.507 117.507 120.891 -3.384 RESID 8 (Y): HA 4.291 4.291 4.198 0.093 RESID 8 (Y): CA 54.876 54.876 61.127 -6.251 RESID 8 (Y): CB 34.404 34.404 37.655 -3.251 RESID 8 (Y): H 8.270 8.270 8.708 -0.438 RESID 9 (Y): N 115.054 115.054 117.598 -2.544 RESID 9 (Y): HA 3.760 3.760 4.168 -0.408 RESID 9 (Y): CA 58.792 58.792 62.571 -3.779 RESID 9 (Y): CB 33.994 33.994 37.761 -3.767 RESID 9 (Y): H 7.026 7.026 8.240 -1.214 RESID 10 (D): N 119.619 119.619 120.037 -0.418 RESID 10 (D): HA 4.387 4.387 4.542 -0.155 RESID 10 (D): CA 54.822 54.822 57.265 -2.443 RESID 10 (D): CB 38.028 38.028 40.952 -2.924 RESID 10 (D): H 7.803 7.803 8.144 -0.341 RESID 11 (V): N 119.730 119.730 121.220 -1.490 RESID 11 (V): HA 3.617 3.617 3.724 -0.107 RESID 11 (V): CA 63.106 63.106 65.791 -2.685 RESID 11 (V): CB 29.054 29.054 32.200 -3.146 RESID 11 (V): H 8.068 8.068 7.621 0.447 RESID 12 (L): N 115.420 115.420 116.626 -1.206 RESID 12 (L): HA 4.265 4.265 4.345 -0.080 RESID 12 (L): CA 51.804 51.804 54.764 -2.959 RESID 12 (L): CB 40.361 40.361 41.254 -0.893 RESID 12 (L): H 6.822 6.822 8.077 -1.255 RESID 13 (G): N 108.195 108.195 107.440 0.755 RESID 13 (G): CA 43.828 43.828 45.694 -1.867 RESID 13 (G): H 7.877 7.877 7.734 0.143 RESID 14 (V): N 110.659 110.659 117.972 -7.313 RESID 14 (V): HA 4.761 4.761 4.517 0.244 RESID 14 (V): CA 55.615 55.615 59.994 -4.379 RESID 14 (V): CB 32.437 32.437 35.595 -3.158 RESID 14 (V): H 7.802 7.802 8.140 -0.338 RESID 15 (K): N 119.857 119.857 121.364 -1.507 RESID 15 (K): HA 4.484 4.484 4.641 -0.157 RESID 15 (K): CA 51.224 51.224 54.324 -3.100 RESID 15 (K): CB 32.423 32.423 31.190 1.233 RESID 15 (K): H 8.325 8.325 8.324 0.001 RESID 16 (P): HA 2.404 2.404 3.460 -1.056 RESID 16 (P): CA 60.642 60.642 63.350 -2.708 RESID 16 (P): CB 29.307 29.307 31.939 -2.632 RESID 17 (N): N 111.653 111.653 115.401 -3.748 RESID 17 (N): HA 4.514 4.514 4.536 -0.022 RESID 17 (N): CA 48.781 48.781 52.381 -3.600 RESID 17 (N): CB 34.279 34.279 37.870 -3.591 RESID 17 (N): H 7.124 7.124 7.660 -0.536 RESID 18 (A): N 122.824 122.824 123.912 -1.088 RESID 18 (A): HA 4.317 4.317 4.212 0.105 RESID 18 (A): CA 50.252 50.252 52.321 -2.069 RESID 18 (A): CB 16.680 16.680 19.351 -2.671 RESID 18 (A): H 7.639 7.639 7.302 0.337 RESID 19 (T): N 113.477 113.477 116.620 -3.143 RESID 19 (T): HA 4.481 4.481 4.248 0.233 RESID 19 (T): CA 57.927 57.927 61.393 -3.466 RESID 19 (T): CB 68.526 68.526 69.433 -0.907 RESID 19 (T): H 8.831 8.831 7.974 0.857 RESID 20 (Q): N 119.439 119.439 121.477 -2.038 RESID 20 (Q): HA 4.012 4.012 4.060 -0.048 RESID 20 (Q): CA 56.748 56.748 59.027 -2.279 RESID 20 (Q): CB 25.303 25.303 27.668 -2.365 RESID 20 (Q): H 9.015 9.015 8.936 0.079 RESID 21 (E): N 119.296 119.296 118.625 0.671 RESID 21 (E): HA 4.045 4.045 4.118 -0.073 RESID 21 (E): CA 57.062 57.062 59.600 -2.538 RESID 21 (E): CB 26.681 26.681 29.140 -2.459 RESID 21 (E): H 8.545 8.545 8.935 -0.390 RESID 22 (E): N 120.581 120.581 120.562 0.019 RESID 22 (E): HA 3.893 3.893 4.224 -0.331 RESID 22 (E): CA 56.872 56.872 58.543 -1.671 RESID 22 (E): CB 27.504 27.504 29.382 -1.878 RESID 22 (E): H 7.769 7.769 7.481 0.288 RESID 23 (L): N 120.537 120.537 120.487 0.050 RESID 23 (L): HA 3.943 3.943 4.011 -0.068 RESID 23 (L): CA 55.901 55.901 58.688 -2.787 RESID 23 (L): CB 39.989 39.989 41.833 -1.844 RESID 23 (L): H 8.461 8.461 8.674 -0.213 RESID 24 (K): N 119.064 119.064 117.663 1.401 RESID 24 (K): HA 3.985 3.985 4.047 -0.062 RESID 24 (K): CA 57.568 57.568 59.481 -1.913 RESID 24 (K): CB 30.049 30.049 31.918 -1.869 RESID 24 (K): H 8.065 8.065 7.898 0.167 RESID 25 (K): N 118.468 118.468 119.939 -1.471 RESID 25 (K): HA 3.876 3.876 4.019 -0.143 RESID 25 (K): CA 57.193 57.193 59.312 -2.119 RESID 25 (K): CB 30.344 30.344 32.434 -2.090 RESID 25 (K): H 7.987 7.987 7.603 0.384 RESID 26 (A): N 122.161 122.161 121.872 0.289 RESID 26 (A): HA 4.099 4.099 4.064 0.035 RESID 26 (A): CA 52.471 52.471 55.109 -2.638 RESID 26 (A): CB 16.262 16.262 18.571 -2.309 RESID 26 (A): H 7.912 7.912 8.211 -0.299 RESID 27 (Y): N 117.724 117.724 120.242 -2.518 RESID 27 (Y): HA 3.802 3.802 4.067 -0.265 RESID 27 (Y): CA 58.801 58.801 61.993 -3.192 RESID 27 (Y): CB 36.304 36.304 38.548 -2.244 RESID 27 (Y): H 8.380 8.380 8.114 0.266 RESID 28 (R): N 117.279 117.279 118.709 -1.430 RESID 28 (R): HA 3.474 3.474 3.833 -0.359 RESID 28 (R): CA 56.617 56.617 59.528 -2.911 RESID 28 (R): CB 27.058 27.058 29.829 -2.771 RESID 28 (R): H 8.241 8.241 8.018 0.223 RESID 29 (K): N 117.208 117.208 118.335 -1.127 RESID 29 (K): HA 3.899 3.899 4.052 -0.153 RESID 29 (K): CA 56.736 56.736 58.750 -2.014 RESID 29 (K): CB 29.937 29.937 31.779 -1.841 RESID 29 (K): H 7.435 7.435 7.488 -0.053 RESID 30 (L): N 119.982 119.982 120.738 -0.756 RESID 30 (L): HA 4.000 4.000 4.078 -0.078 RESID 30 (L): CA 54.748 54.748 56.284 -1.536 RESID 30 (L): CB 39.846 39.846 41.330 -1.484 RESID 30 (L): H 7.693 7.693 7.427 0.266 RESID 31 (A): N 122.483 122.483 122.206 0.277 RESID 31 (A): HA 3.821 3.821 2.951 0.870 RESID 31 (A): CA 52.359 52.359 54.828 -2.469 RESID 31 (A): CB 14.583 14.583 18.183 -3.600 RESID 31 (A): H 8.858 8.858 8.009 0.849 RESID 32 (L): N 115.222 115.222 115.375 -0.153 RESID 32 (L): HA 3.980 3.980 4.214 -0.234 RESID 32 (L): CA 54.233 54.233 57.803 -3.570 RESID 32 (L): CB 39.599 39.599 41.813 -2.215 RESID 32 (L): H 7.094 7.094 7.990 -0.896 RESID 33 (K): N 116.981 116.981 120.744 -3.763 RESID 33 (K): HA 3.900 3.900 3.948 -0.048 RESID 33 (K): CA 55.142 55.142 58.694 -3.552 RESID 33 (K): CB 30.916 30.916 32.190 -1.274 RESID 33 (K): H 7.060 7.060 7.415 -0.355 RESID 34 (Y): N 114.312 114.312 114.327 -0.015 RESID 34 (Y): HA 4.612 4.612 4.511 0.101 RESID 34 (Y): CA 54.242 54.242 58.194 -3.952 RESID 34 (Y): CB 37.084 37.084 36.924 0.160 RESID 34 (Y): H 7.597 7.597 7.592 0.005 RESID 35 (H): N 120.482 120.482 121.182 -0.700 RESID 35 (H): HA 3.885 3.885 4.918 -1.033 RESID 35 (H): CA 52.948 52.948 57.354 -4.406 RESID 35 (H): CB 27.909 27.909 31.728 -3.819 RESID 35 (H): H 7.975 7.975 7.319 0.656 RESID 36 (P): HA 4.117 4.117 4.686 -0.569 RESID 36 (P): CA 61.891 61.891 64.853 -2.962 RESID 36 (P): CB 29.520 29.520 32.280 -2.760 RESID 37 (D): N 118.527 118.527 120.638 -2.111 RESID 37 (D): HA 4.348 4.348 4.476 -0.128 RESID 37 (D): CA 53.106 53.106 56.870 -3.764 RESID 37 (D): CB 37.719 37.719 41.141 -3.422 RESID 37 (D): H 9.770 9.770 8.401 1.369 RESID 38 (K): N 117.586 117.586 115.890 1.696 RESID 38 (K): HA 4.283 4.283 4.540 -0.257 RESID 38 (K): CA 53.226 53.226 55.825 -2.599 RESID 38 (K): CB 31.080 31.080 33.822 -2.742 RESID 38 (K): H 7.791 7.791 7.750 0.041 RESID 39 (N): N 116.510 116.510 119.010 -2.500 RESID 39 (N): HA 5.010 5.010 5.064 -0.054 RESID 39 (N): CA 47.845 47.845 50.959 -3.114 RESID 39 (N): CB 36.745 36.745 38.857 -2.112 RESID 39 (N): H 7.916 7.916 8.103 -0.187 RESID 40 (P): HA 4.426 4.426 4.384 0.042 RESID 40 (P): CA 61.798 61.798 64.463 -2.664 RESID 40 (P): CB 29.565 29.565 32.225 -2.660 RESID 41 (N): N 115.783 115.783 118.202 -2.419 RESID 41 (N): HA 4.729 4.729 4.559 0.170 RESID 41 (N): CA 52.062 52.062 55.978 -3.916 RESID 41 (N): CB 36.392 36.392 38.758 -2.366 RESID 41 (N): H 8.391 8.391 8.146 0.245 RESID 42 (E): N 119.335 119.335 118.628 0.707 RESID 42 (E): HA 4.698 4.698 4.386 0.312 RESID 42 (E): CA 53.495 53.495 56.373 -2.878 RESID 42 (E): CB 26.836 26.836 29.513 -2.677 RESID 42 (E): H 7.580 7.580 8.383 -0.803 RESID 43 (G): N 107.551 107.551 108.470 -0.919 RESID 43 (G): CA 45.288 45.288 47.033 -1.745 RESID 43 (G): H 8.109 8.109 7.620 0.489 RESID 44 (E): N 121.709 121.709 120.676 1.033 RESID 44 (E): HA 4.051 4.051 4.170 -0.119 RESID 44 (E): CA 56.566 56.566 59.184 -2.618 RESID 44 (E): CB 26.360 26.360 29.267 -2.907 RESID 44 (E): H 8.443 8.443 8.310 0.133 RESID 45 (K): N 120.647 120.647 120.271 0.376 RESID 45 (K): HA 3.914 3.914 4.011 -0.097 RESID 45 (K): CA 55.930 55.930 58.562 -2.632 RESID 45 (K): CB 29.047 29.047 32.039 -2.992 RESID 45 (K): H 7.839 7.839 7.591 0.248 RESID 46 (F): N 118.569 118.569 120.349 -1.780 RESID 46 (F): HA 3.994 3.994 4.080 -0.086 RESID 46 (F): CA 59.107 59.107 60.832 -1.725 RESID 46 (F): CB 36.084 36.084 38.957 -2.873 RESID 46 (F): H 8.346 8.346 7.681 0.665 RESID 47 (K): N 120.958 120.958 118.907 2.051 RESID 47 (K): HA 3.811 3.811 4.120 -0.309 RESID 47 (K): CA 57.143 57.143 59.122 -1.979 RESID 47 (K): CB 29.440 29.440 32.270 -2.830 RESID 47 (K): H 8.091 8.091 8.299 -0.208 RESID 48 (Q): N 118.516 118.516 118.520 -0.004 RESID 48 (Q): HA 3.986 3.986 4.122 -0.136 RESID 48 (Q): CA 56.373 56.373 58.957 -2.584 RESID 48 (Q): CB 25.927 25.927 28.731 -2.804 RESID 48 (Q): H 7.596 7.596 7.563 0.033 RESID 49 (I): N 118.711 118.711 119.717 -1.006 RESID 49 (I): HA 3.528 3.528 3.724 -0.196 RESID 49 (I): CA 62.328 62.328 65.292 -2.964 RESID 49 (I): CB 35.884 35.884 37.561 -1.677 RESID 49 (I): H 7.939 7.939 7.906 0.033 RESID 50 (S): N 116.047 116.047 116.059 -0.012 RESID 50 (S): HA 3.922 3.922 4.178 -0.256 RESID 50 (S): CA 59.491 59.491 61.388 -1.897 RESID 50 (S): CB 59.808 59.808 62.845 -3.037 RESID 50 (S): H 8.020 8.020 8.142 -0.122 RESID 51 (Q): N 122.129 122.129 122.749 -0.620 RESID 51 (Q): HA 3.777 3.777 3.963 -0.186 RESID 51 (Q): CA 55.978 55.978 59.004 -3.026 RESID 51 (Q): CB 25.891 25.891 28.604 -2.712 RESID 51 (Q): H 7.923 7.923 7.669 0.254 RESID 52 (A): N 119.308 119.308 121.332 -2.024 RESID 52 (A): HA 2.614 2.614 3.587 -0.973 RESID 52 (A): CA 51.441 51.441 54.559 -3.118 RESID 52 (A): CB 15.853 15.853 18.370 -2.517 RESID 52 (A): H 7.321 7.321 7.923 -0.602 RESID 53 (Y): N 115.555 115.555 119.509 -3.954 RESID 53 (Y): HA 3.610 3.610 3.946 -0.336 RESID 53 (Y): CA 59.020 59.020 61.357 -2.337 RESID 53 (Y): CB 36.715 36.715 38.625 -1.910 RESID 53 (Y): H 7.986 7.986 8.279 -0.293 RESID 54 (E): N 121.368 121.368 119.768 1.600 RESID 54 (E): HA 3.324 3.324 3.942 -0.618 RESID 54 (E): CA 56.871 56.871 59.204 -2.333 RESID 54 (E): CB 26.479 26.479 29.319 -2.840 RESID 54 (E): H 8.151 8.151 7.859 0.292 RESID 55 (V): N 115.901 115.901 118.576 -2.675 RESID 55 (V): HA 3.358 3.358 3.510 -0.152 RESID 55 (V): CA 63.088 63.088 65.934 -2.846 RESID 55 (V): CB 29.367 29.367 31.335 -1.968 RESID 55 (V): H 6.804 6.804 7.161 -0.357 RESID 56 (L): N 111.319 111.319 114.677 -3.358 RESID 56 (L): HA 3.551 3.551 4.026 -0.475 RESID 56 (L): CA 53.895 53.895 54.628 -0.733 RESID 56 (L): CB 40.086 40.086 40.882 -0.796 RESID 56 (L): H 7.419 7.419 6.910 0.509 RESID 57 (S): N 108.463 108.463 115.110 -6.647 RESID 57 (S): HA 4.028 4.028 4.320 -0.292 RESID 57 (S): CA 56.549 56.549 60.073 -3.524 RESID 57 (S): CB 60.356 60.356 63.696 -3.340 RESID 57 (S): H 7.688 7.688 7.591 0.097 RESID 58 (D): N 124.374 124.374 123.098 1.276 RESID 58 (D): HA 4.650 4.650 4.684 -0.034 RESID 58 (D): CA 49.698 49.698 53.877 -4.179 RESID 58 (D): CB 40.799 40.799 42.851 -2.052 RESID 58 (D): H 6.864 6.864 7.491 -0.627 RESID 59 (A): N 127.320 127.320 130.228 -2.908 RESID 59 (A): HA 3.832 3.832 4.041 -0.209 RESID 59 (A): CA 53.276 53.276 54.574 -1.298 RESID 59 (A): CB 16.084 16.084 18.843 -2.759 RESID 59 (A): H 8.701 8.701 8.755 -0.054 RESID 60 (K): N 117.035 117.035 119.791 -2.756 RESID 60 (K): HA 4.153 4.153 4.018 0.135 RESID 60 (K): CA 55.928 55.928 59.532 -3.604 RESID 60 (K): CB 29.180 29.180 32.087 -2.907 RESID 60 (K): H 7.929 7.929 8.864 -0.935 RESID 61 (K): N 121.368 121.368 118.449 2.919 RESID 61 (K): HA 3.940 3.940 3.982 -0.042 RESID 61 (K): CA 57.395 57.395 59.755 -2.360 RESID 61 (K): CB 30.091 30.091 31.911 -1.820 RESID 61 (K): H 8.199 8.199 8.213 -0.014 RESID 62 (R): N 122.685 122.685 119.494 3.191 RESID 62 (R): HA 3.654 3.654 4.100 -0.446 RESID 62 (R): CA 57.517 57.517 59.585 -2.068 RESID 62 (R): CB 27.137 27.137 30.287 -3.150 RESID 62 (R): H 9.319 9.319 8.546 0.773 RESID 63 (E): N 118.399 118.399 120.019 -1.620 RESID 63 (E): HA 4.081 4.081 4.095 -0.014 RESID 63 (E): CA 56.801 56.801 59.468 -2.667 RESID 63 (E): CB 27.009 27.009 29.400 -2.391 RESID 63 (E): H 7.560 7.560 7.907 -0.347 RESID 64 (L): N 118.074 118.074 119.257 -1.183 RESID 64 (L): HA 3.991 3.991 4.162 -0.171 RESID 64 (L): CA 55.055 55.055 57.105 -2.050 RESID 64 (L): CB 39.225 39.225 41.908 -2.683 RESID 64 (L): H 7.415 7.415 7.668 -0.254 RESID 65 (Y): N 122.761 122.761 121.718 1.043 RESID 65 (Y): HA 4.079 4.079 4.059 0.020 RESID 65 (Y): CA 58.905 58.905 61.838 -2.933 RESID 65 (Y): CB 36.148 36.148 38.273 -2.125 RESID 65 (Y): H 8.382 8.382 8.233 0.149 RESID 66 (D): N 120.746 120.746 119.790 0.956 RESID 66 (D): HA 4.412 4.412 4.352 0.060 RESID 66 (D): CA 53.927 53.927 56.795 -2.868 RESID 66 (D): CB 37.777 37.777 41.051 -3.274 RESID 66 (D): H 9.010 9.010 8.829 0.181 RESID 67 (K): N 117.724 117.724 116.633 1.091 RESID 67 (K): HA 4.198 4.198 4.432 -0.234 RESID 67 (K): CA 54.612 54.612 56.157 -1.546 RESID 67 (K): CB 30.362 30.362 33.617 -3.255 RESID 67 (K): H 7.640 7.640 7.556 0.084 RESID 68 (G): N 107.203 107.203 107.907 -0.704 RESID 68 (G): CA 43.056 43.056 45.291 -2.236 RESID 68 (G): H 7.733 7.733 7.835 -0.102 RESID 69 (G): N 108.442 108.442 110.082 -1.640 RESID 69 (G): CA 42.278 42.278 45.667 -3.389 RESID 69 (G): H 8.229 8.229 8.229 0.000 RESID 70 (E): N 120.450 120.450 119.498 0.952 RESID 70 (E): HA 4.209 4.209 4.511 -0.302 RESID 70 (E): CA 53.932 53.932 55.778 -1.846 RESID 70 (E): CB 27.803 27.803 29.749 -1.946 RESID 70 (E): H 8.100 8.100 8.555 -0.455 N HA C CA CB H RESID 3 (V): -3.115 0.079 ----- -4.306 -1.850 0.137 RESID 4 (K): -2.535 -0.335 ----- -1.705 -2.540 -0.387 RESID 5 (E): 1.882 -0.277 ----- -2.279 -0.621 0.371 RESID 6 (T): -3.142 0.054 ----- -1.869 -3.235 0.338 RESID 7 (T): 0.699 0.401 ----- -2.011 -9.869 0.481 RESID 8 (Y): -3.384 0.093 ----- -6.251 -3.251 -0.438 RESID 9 (Y): -2.544 -0.408 ----- -3.779 -3.767 -1.214 RESID 10 (D): -0.418 -0.155 ----- -2.443 -2.924 -0.341 RESID 11 (V): -1.490 -0.107 ----- -2.685 -3.146 0.447 RESID 12 (L): -1.206 -0.080 ----- -2.959 -0.893 -1.255 RESID 13 (G): 0.755 ----- ----- -1.867 ----- 0.143 RESID 14 (V): -7.313 0.244 ----- -4.379 -3.158 -0.338 RESID 15 (K): -1.507 -0.157 ----- -3.100 1.233 0.001 RESID 16 (P): ----- -1.056 ----- -2.708 -2.632 ----- RESID 17 (N): -3.748 -0.022 ----- -3.600 -3.591 -0.536 RESID 18 (A): -1.088 0.105 ----- -2.069 -2.671 0.337 RESID 19 (T): -3.143 0.233 ----- -3.466 -0.907 0.857 RESID 20 (Q): -2.038 -0.048 ----- -2.279 -2.365 0.079 RESID 21 (E): 0.671 -0.073 ----- -2.538 -2.459 -0.390 RESID 22 (E): 0.019 -0.331 ----- -1.671 -1.878 0.288 RESID 23 (L): 0.050 -0.068 ----- -2.787 -1.844 -0.213 RESID 24 (K): 1.401 -0.062 ----- -1.913 -1.869 0.167 RESID 25 (K): -1.471 -0.143 ----- -2.119 -2.090 0.384 RESID 26 (A): 0.289 0.035 ----- -2.638 -2.309 -0.299 RESID 27 (Y): -2.518 -0.265 ----- -3.192 -2.244 0.266 RESID 28 (R): -1.430 -0.359 ----- -2.911 -2.771 0.223 RESID 29 (K): -1.127 -0.153 ----- -2.014 -1.841 -0.053 RESID 30 (L): -0.756 -0.078 ----- -1.536 -1.484 0.266 RESID 31 (A): 0.277 0.870 ----- -2.469 -3.600 0.849 RESID 32 (L): -0.153 -0.234 ----- -3.570 -2.215 -0.896 RESID 33 (K): -3.763 -0.048 ----- -3.552 -1.274 -0.355 RESID 34 (Y): -0.015 0.101 ----- -3.952 0.160 0.005 RESID 35 (H): -0.700 -1.033 ----- -4.406 -3.819 0.656 RESID 36 (P): ----- -0.569 ----- -2.962 -2.760 ----- RESID 37 (D): -2.111 -0.128 ----- -3.764 -3.422 1.369 RESID 38 (K): 1.696 -0.257 ----- -2.599 -2.742 0.041 RESID 39 (N): -2.500 -0.054 ----- -3.114 -2.112 -0.187 RESID 40 (P): ----- 0.042 ----- -2.664 -2.660 ----- RESID 41 (N): -2.419 0.170 ----- -3.916 -2.366 0.245 RESID 42 (E): 0.707 0.312 ----- -2.878 -2.677 -0.803 RESID 43 (G): -0.919 ----- ----- -1.745 ----- 0.489 RESID 44 (E): 1.033 -0.119 ----- -2.618 -2.907 0.133 RESID 45 (K): 0.376 -0.097 ----- -2.632 -2.992 0.248 RESID 46 (F): -1.780 -0.086 ----- -1.725 -2.873 0.665 RESID 47 (K): 2.051 -0.309 ----- -1.979 -2.830 -0.208 RESID 48 (Q): -0.004 -0.136 ----- -2.584 -2.804 0.033 RESID 49 (I): -1.006 -0.196 ----- -2.964 -1.677 0.033 RESID 50 (S): -0.012 -0.256 ----- -1.897 -3.037 -0.122 RESID 51 (Q): -0.620 -0.186 ----- -3.026 -2.712 0.254 RESID 52 (A): -2.024 -0.973 ----- -3.118 -2.517 -0.602 RESID 53 (Y): -3.954 -0.336 ----- -2.337 -1.910 -0.293 RESID 54 (E): 1.600 -0.618 ----- -2.333 -2.840 0.292 RESID 55 (V): -2.675 -0.152 ----- -2.846 -1.968 -0.357 RESID 56 (L): -3.358 -0.475 ----- -0.733 -0.796 0.509 RESID 57 (S): -6.647 -0.292 ----- -3.524 -3.340 0.097 RESID 58 (D): 1.276 -0.034 ----- -4.179 -2.052 -0.627 RESID 59 (A): -2.908 -0.209 ----- -1.298 -2.759 -0.054 RESID 60 (K): -2.756 0.135 ----- -3.604 -2.907 -0.935 RESID 61 (K): 2.919 -0.042 ----- -2.360 -1.820 -0.014 RESID 62 (R): 3.191 -0.446 ----- -2.068 -3.150 0.773 RESID 63 (E): -1.620 -0.014 ----- -2.667 -2.391 -0.347 RESID 64 (L): -1.183 -0.171 ----- -2.050 -2.683 -0.254 RESID 65 (Y): 1.043 0.020 ----- -2.933 -2.125 0.149 RESID 66 (D): 0.956 0.060 ----- -2.868 -3.274 0.181 RESID 67 (K): 1.091 -0.234 ----- -1.546 -3.255 0.084 RESID 68 (G): -0.704 ----- ----- -2.236 ----- -0.102 RESID 69 (G): -1.640 ----- ----- -3.389 ----- 0.000 RESID 70 (E): 0.952 -0.302 ----- -1.846 -1.946 -0.455 DATA CS_STAT_INFO N RMS: 2.254 ppm Count: 66 Average Difference: 0.944 +/- 2.062 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 65 Average Difference: 0.148 +/- 0.303 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: 2.870 ppm Count: 69 Average Difference: 2.729 +/- 0.897 ppm DATA CS_STAT_INFO CB RMS: 2.846 ppm Count: 65 Average Difference: 2.529 +/- 1.315 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 66 Average Difference: 0.002 +/- 0.482 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (M): N 121.418 121.418 122.760 -1.342 RESID 2 (M): HA 4.407 4.407 4.663 -0.256 RESID 2 (M): CA 53.075 53.075 54.919 -1.844 RESID 2 (M): CB 30.729 30.729 34.030 -3.301 RESID 2 (M): H 8.153 8.153 8.097 0.056 RESID 3 (V): N 121.368 121.368 123.922 -2.554 RESID 3 (V): HA 4.084 4.084 3.906 0.178 RESID 3 (V): CA 59.255 59.255 63.325 -4.070 RESID 3 (V): CB 30.362 30.362 31.413 -1.051 RESID 3 (V): H 8.154 8.154 7.949 0.205 RESID 4 (K): N 126.046 126.046 124.938 1.108 RESID 4 (K): HA 4.166 4.166 4.547 -0.381 RESID 4 (K): CA 53.906 53.906 55.374 -1.468 RESID 4 (K): CB 30.454 30.454 33.121 -2.667 RESID 4 (K): H 8.350 8.350 8.434 -0.084 RESID 5 (E): N 122.437 122.437 121.466 0.971 RESID 5 (E): HA 4.327 4.327 4.417 -0.090 RESID 5 (E): CA 53.477 53.477 56.391 -2.914 RESID 5 (E): CB 28.171 28.171 29.830 -1.659 RESID 5 (E): H 8.515 8.515 8.092 0.423 RESID 6 (T): N 114.535 114.535 117.904 -3.369 RESID 6 (T): HA 4.543 4.543 4.406 0.137 RESID 6 (T): CA 59.305 59.305 60.928 -1.623 RESID 6 (T): CB 67.029 67.029 70.191 -3.162 RESID 6 (T): H 8.374 8.374 8.340 0.034 RESID 7 (T): N 117.101 117.101 114.953 2.148 RESID 7 (T): HA 4.544 4.544 4.257 0.287 RESID 7 (T): CA 59.246 59.246 60.475 -1.229 RESID 7 (T): CB 60.148 60.148 69.935 -9.787 RESID 7 (T): H 8.600 8.600 8.169 0.431 RESID 8 (Y): N 117.507 117.507 120.043 -2.536 RESID 8 (Y): HA 4.291 4.291 4.290 0.001 RESID 8 (Y): CA 54.876 54.876 60.219 -5.343 RESID 8 (Y): CB 34.404 34.404 37.865 -3.461 RESID 8 (Y): H 8.270 8.270 8.713 -0.443 RESID 9 (Y): N 115.054 115.054 118.087 -3.033 RESID 9 (Y): HA 3.760 3.760 4.166 -0.406 RESID 9 (Y): CA 58.792 58.792 62.470 -3.678 RESID 9 (Y): CB 33.994 33.994 37.923 -3.929 RESID 9 (Y): H 7.026 7.026 7.911 -0.885 RESID 10 (D): N 119.619 119.619 119.034 0.585 RESID 10 (D): HA 4.387 4.387 4.699 -0.312 RESID 10 (D): CA 54.822 54.822 56.722 -1.900 RESID 10 (D): CB 38.028 38.028 40.769 -2.740 RESID 10 (D): H 7.803 7.803 7.912 -0.109 RESID 11 (V): N 119.730 119.730 119.656 0.074 RESID 11 (V): HA 3.617 3.617 3.808 -0.191 RESID 11 (V): CA 63.106 63.106 65.892 -2.786 RESID 11 (V): CB 29.054 29.054 31.677 -2.623 RESID 11 (V): H 8.068 8.068 7.570 0.498 RESID 12 (L): N 115.420 115.420 116.611 -1.191 RESID 12 (L): HA 4.265 4.265 4.412 -0.147 RESID 12 (L): CA 51.804 51.804 54.212 -2.408 RESID 12 (L): CB 40.361 40.361 41.412 -1.051 RESID 12 (L): H 6.822 6.822 7.564 -0.742 RESID 13 (G): N 108.195 108.195 107.435 0.760 RESID 13 (G): CA 43.828 43.828 45.730 -1.902 RESID 13 (G): H 7.877 7.877 7.755 0.122 RESID 14 (V): N 110.659 110.659 113.759 -3.100 RESID 14 (V): HA 4.761 4.761 4.676 0.085 RESID 14 (V): CA 55.615 55.615 59.659 -4.044 RESID 14 (V): CB 32.437 32.437 34.391 -1.954 RESID 14 (V): H 7.802 7.802 7.576 0.226 RESID 15 (K): N 119.857 119.857 122.125 -2.268 RESID 15 (K): HA 4.484 4.484 4.452 0.032 RESID 15 (K): CA 51.224 51.224 55.330 -4.106 RESID 15 (K): CB 32.423 32.423 31.404 1.019 RESID 15 (K): H 8.325 8.325 8.508 -0.183 RESID 16 (P): HA 2.404 2.404 3.907 -1.503 RESID 16 (P): CA 60.642 60.642 63.924 -3.282 RESID 16 (P): CB 29.307 29.307 31.643 -2.336 RESID 17 (N): N 111.653 111.653 114.544 -2.891 RESID 17 (N): HA 4.514 4.514 4.564 -0.050 RESID 17 (N): CA 48.781 48.781 52.109 -3.328 RESID 17 (N): CB 34.279 34.279 38.804 -4.525 RESID 17 (N): H 7.124 7.124 7.440 -0.316 RESID 18 (A): N 122.824 122.824 124.246 -1.422 RESID 18 (A): HA 4.317 4.317 4.380 -0.063 RESID 18 (A): CA 50.252 50.252 52.547 -2.295 RESID 18 (A): CB 16.680 16.680 19.595 -2.915 RESID 18 (A): H 7.639 7.639 7.484 0.155 RESID 19 (T): N 113.477 113.477 112.301 1.176 RESID 19 (T): HA 4.481 4.481 4.457 0.024 RESID 19 (T): CA 57.927 57.927 61.258 -3.332 RESID 19 (T): CB 68.526 68.526 70.469 -1.943 RESID 19 (T): H 8.831 8.831 8.271 0.560 RESID 20 (Q): N 119.439 119.439 120.577 -1.138 RESID 20 (Q): HA 4.012 4.012 3.959 0.053 RESID 20 (Q): CA 56.748 56.748 59.755 -3.006 RESID 20 (Q): CB 25.303 25.303 28.295 -2.992 RESID 20 (Q): H 9.015 9.015 9.001 0.014 RESID 21 (E): N 119.296 119.296 117.751 1.545 RESID 21 (E): HA 4.045 4.045 4.135 -0.090 RESID 21 (E): CA 57.062 57.062 59.307 -2.245 RESID 21 (E): CB 26.681 26.681 29.330 -2.649 RESID 21 (E): H 8.545 8.545 8.778 -0.233 RESID 22 (E): N 120.581 120.581 121.058 -0.477 RESID 22 (E): HA 3.893 3.893 4.143 -0.250 RESID 22 (E): CA 56.872 56.872 59.004 -2.132 RESID 22 (E): CB 27.504 27.504 29.191 -1.687 RESID 22 (E): H 7.769 7.769 7.699 0.070 RESID 23 (L): N 120.537 120.537 119.780 0.757 RESID 23 (L): HA 3.943 3.943 4.134 -0.191 RESID 23 (L): CA 55.901 55.901 58.259 -2.358 RESID 23 (L): CB 39.989 39.989 40.950 -0.961 RESID 23 (L): H 8.461 8.461 8.534 -0.072 RESID 24 (K): N 119.064 119.064 119.457 -0.393 RESID 24 (K): HA 3.985 3.985 4.121 -0.136 RESID 24 (K): CA 57.568 57.568 60.216 -2.648 RESID 24 (K): CB 30.049 30.049 32.388 -2.339 RESID 24 (K): H 8.065 8.065 7.623 0.442 RESID 25 (K): N 118.468 118.468 118.981 -0.513 RESID 25 (K): HA 3.876 3.876 4.044 -0.168 RESID 25 (K): CA 57.193 57.193 59.382 -2.189 RESID 25 (K): CB 30.344 30.344 32.496 -2.152 RESID 25 (K): H 7.987 7.987 7.657 0.330 RESID 26 (A): N 122.161 122.161 122.560 -0.399 RESID 26 (A): HA 4.099 4.099 4.070 0.029 RESID 26 (A): CA 52.471 52.471 55.109 -2.638 RESID 26 (A): CB 16.262 16.262 18.492 -2.230 RESID 26 (A): H 7.912 7.912 8.683 -0.771 RESID 27 (Y): N 117.724 117.724 120.430 -2.706 RESID 27 (Y): HA 3.802 3.802 3.983 -0.181 RESID 27 (Y): CA 58.801 58.801 61.869 -3.068 RESID 27 (Y): CB 36.304 36.304 38.336 -2.032 RESID 27 (Y): H 8.380 8.380 8.505 -0.125 RESID 28 (R): N 117.279 117.279 118.677 -1.398 RESID 28 (R): HA 3.474 3.474 3.737 -0.263 RESID 28 (R): CA 56.617 56.617 59.764 -3.147 RESID 28 (R): CB 27.058 27.058 29.760 -2.702 RESID 28 (R): H 8.241 8.241 8.183 0.058 RESID 29 (K): N 117.208 117.208 120.498 -3.290 RESID 29 (K): HA 3.899 3.899 3.998 -0.099 RESID 29 (K): CA 56.736 56.736 59.065 -2.329 RESID 29 (K): CB 29.937 29.937 32.093 -2.156 RESID 29 (K): H 7.435 7.435 7.528 -0.093 RESID 30 (L): N 119.982 119.982 120.304 -0.322 RESID 30 (L): HA 4.000 4.000 4.213 -0.213 RESID 30 (L): CA 54.748 54.748 56.567 -1.819 RESID 30 (L): CB 39.846 39.846 41.506 -1.660 RESID 30 (L): H 7.693 7.693 7.561 0.132 RESID 31 (A): N 122.483 122.483 121.631 0.852 RESID 31 (A): HA 3.821 3.821 3.875 -0.054 RESID 31 (A): CA 52.359 52.359 54.816 -2.457 RESID 31 (A): CB 14.583 14.583 18.361 -3.778 RESID 31 (A): H 8.858 8.858 7.870 0.988 RESID 32 (L): N 115.222 115.222 116.838 -1.616 RESID 32 (L): HA 3.980 3.980 3.994 -0.014 RESID 32 (L): CA 54.233 54.233 56.531 -2.298 RESID 32 (L): CB 39.599 39.599 42.025 -2.426 RESID 32 (L): H 7.094 7.094 7.888 -0.794 RESID 33 (K): N 116.981 116.981 120.448 -3.467 RESID 33 (K): HA 3.900 3.900 4.114 -0.214 RESID 33 (K): CA 55.142 55.142 57.718 -2.575 RESID 33 (K): CB 30.916 30.916 33.418 -2.502 RESID 33 (K): H 7.060 7.060 7.640 -0.580 RESID 34 (Y): N 114.312 114.312 117.184 -2.872 RESID 34 (Y): HA 4.612 4.612 4.545 0.067 RESID 34 (Y): CA 54.242 54.242 57.662 -3.420 RESID 34 (Y): CB 37.084 37.084 37.669 -0.585 RESID 34 (Y): H 7.597 7.597 7.880 -0.283 RESID 35 (H): N 120.482 120.482 121.179 -0.697 RESID 35 (H): HA 3.885 3.885 4.863 -0.978 RESID 35 (H): CA 52.948 52.948 55.642 -2.694 RESID 35 (H): CB 27.909 27.909 31.909 -4.000 RESID 35 (H): H 7.975 7.975 7.249 0.726 RESID 36 (P): HA 4.117 4.117 4.341 -0.224 RESID 36 (P): CA 61.891 61.891 64.851 -2.960 RESID 36 (P): CB 29.520 29.520 31.986 -2.466 RESID 37 (D): N 118.527 118.527 117.906 0.621 RESID 37 (D): HA 4.348 4.348 4.427 -0.079 RESID 37 (D): CA 53.106 53.106 56.475 -3.369 RESID 37 (D): CB 37.719 37.719 41.029 -3.310 RESID 37 (D): H 9.770 9.770 8.390 1.380 RESID 38 (K): N 117.586 117.586 115.442 2.144 RESID 38 (K): HA 4.283 4.283 4.446 -0.163 RESID 38 (K): CA 53.226 53.226 55.904 -2.678 RESID 38 (K): CB 31.080 31.080 34.767 -3.687 RESID 38 (K): H 7.791 7.791 7.642 0.149 RESID 39 (N): N 116.510 116.510 119.013 -2.503 RESID 39 (N): HA 5.010 5.010 5.279 -0.269 RESID 39 (N): CA 47.845 47.845 50.348 -2.503 RESID 39 (N): CB 36.745 36.745 39.050 -2.305 RESID 39 (N): H 7.916 7.916 8.117 -0.201 RESID 40 (P): HA 4.426 4.426 4.385 0.041 RESID 40 (P): CA 61.798 61.798 65.019 -3.221 RESID 40 (P): CB 29.565 29.565 32.261 -2.696 RESID 41 (N): N 115.783 115.783 117.808 -2.025 RESID 41 (N): HA 4.729 4.729 4.577 0.152 RESID 41 (N): CA 52.062 52.062 55.657 -3.595 RESID 41 (N): CB 36.392 36.392 38.281 -1.889 RESID 41 (N): H 8.391 8.391 8.557 -0.166 RESID 42 (E): N 119.335 119.335 117.632 1.703 RESID 42 (E): HA 4.698 4.698 4.658 0.040 RESID 42 (E): CA 53.495 53.495 55.447 -1.952 RESID 42 (E): CB 26.836 26.836 30.321 -3.485 RESID 42 (E): H 7.580 7.580 7.803 -0.223 RESID 43 (G): N 107.551 107.551 109.301 -1.750 RESID 43 (G): CA 45.288 45.288 47.083 -1.795 RESID 43 (G): H 8.109 8.109 7.899 0.210 RESID 44 (E): N 121.709 121.709 120.282 1.427 RESID 44 (E): HA 4.051 4.051 4.133 -0.082 RESID 44 (E): CA 56.566 56.566 59.013 -2.447 RESID 44 (E): CB 26.360 26.360 29.488 -3.128 RESID 44 (E): H 8.443 8.443 8.524 -0.081 RESID 45 (K): N 120.647 120.647 120.260 0.387 RESID 45 (K): HA 3.914 3.914 4.021 -0.107 RESID 45 (K): CA 55.930 55.930 58.722 -2.792 RESID 45 (K): CB 29.047 29.047 32.040 -2.993 RESID 45 (K): H 7.839 7.839 8.004 -0.165 RESID 46 (F): N 118.569 118.569 121.026 -2.457 RESID 46 (F): HA 3.994 3.994 4.024 -0.030 RESID 46 (F): CA 59.107 59.107 61.203 -2.096 RESID 46 (F): CB 36.084 36.084 38.942 -2.858 RESID 46 (F): H 8.346 8.346 7.931 0.415 RESID 47 (K): N 120.958 120.958 119.527 1.431 RESID 47 (K): HA 3.811 3.811 4.039 -0.228 RESID 47 (K): CA 57.143 57.143 59.405 -2.262 RESID 47 (K): CB 29.440 29.440 32.278 -2.838 RESID 47 (K): H 8.091 8.091 8.458 -0.367 RESID 48 (Q): N 118.516 118.516 117.832 0.684 RESID 48 (Q): HA 3.986 3.986 4.100 -0.114 RESID 48 (Q): CA 56.373 56.373 58.673 -2.300 RESID 48 (Q): CB 25.927 25.927 28.658 -2.731 RESID 48 (Q): H 7.596 7.596 7.716 -0.120 RESID 49 (I): N 118.711 118.711 119.508 -0.797 RESID 49 (I): HA 3.528 3.528 3.618 -0.090 RESID 49 (I): CA 62.328 62.328 65.094 -2.765 RESID 49 (I): CB 35.884 35.884 37.410 -1.526 RESID 49 (I): H 7.939 7.939 7.940 -0.001 RESID 50 (S): N 116.047 116.047 116.981 -0.934 RESID 50 (S): HA 3.922 3.922 4.070 -0.148 RESID 50 (S): CA 59.491 59.491 61.663 -2.172 RESID 50 (S): CB 59.808 59.808 62.703 -2.895 RESID 50 (S): H 8.020 8.020 7.997 0.023 RESID 51 (Q): N 122.129 122.129 121.468 0.661 RESID 51 (Q): HA 3.777 3.777 3.997 -0.220 RESID 51 (Q): CA 55.978 55.978 58.167 -2.189 RESID 51 (Q): CB 25.891 25.891 28.316 -2.425 RESID 51 (Q): H 7.923 7.923 8.011 -0.088 RESID 52 (A): N 119.308 119.308 121.706 -2.398 RESID 52 (A): HA 2.614 2.614 3.737 -1.123 RESID 52 (A): CA 51.441 51.441 54.216 -2.775 RESID 52 (A): CB 15.853 15.853 18.482 -2.629 RESID 52 (A): H 7.321 7.321 7.480 -0.159 RESID 53 (Y): N 115.555 115.555 119.907 -4.352 RESID 53 (Y): HA 3.610 3.610 3.956 -0.346 RESID 53 (Y): CA 59.020 59.020 61.177 -2.157 RESID 53 (Y): CB 36.715 36.715 38.676 -1.962 RESID 53 (Y): H 7.986 7.986 8.270 -0.284 RESID 54 (E): N 121.368 121.368 117.751 3.617 RESID 54 (E): HA 3.324 3.324 3.991 -0.667 RESID 54 (E): CA 56.871 56.871 58.951 -2.080 RESID 54 (E): CB 26.479 26.479 29.123 -2.644 RESID 54 (E): H 8.151 8.151 8.062 0.089 RESID 55 (V): N 115.901 115.901 118.830 -2.929 RESID 55 (V): HA 3.358 3.358 3.625 -0.267 RESID 55 (V): CA 63.088 63.088 65.237 -2.149 RESID 55 (V): CB 29.367 29.367 31.761 -2.394 RESID 55 (V): H 6.804 6.804 7.162 -0.358 RESID 56 (L): N 111.319 111.319 114.512 -3.193 RESID 56 (L): HA 3.551 3.551 4.074 -0.523 RESID 56 (L): CA 53.895 53.895 53.809 0.086 RESID 56 (L): CB 40.086 40.086 40.194 -0.108 RESID 56 (L): H 7.419 7.419 6.837 0.582 RESID 57 (S): N 108.463 108.463 112.610 -4.147 RESID 57 (S): HA 4.028 4.028 3.891 0.137 RESID 57 (S): CA 56.549 56.549 58.855 -2.306 RESID 57 (S): CB 60.356 60.356 63.880 -3.524 RESID 57 (S): H 7.688 7.688 7.167 0.521 RESID 58 (D): N 124.374 124.374 121.210 3.164 RESID 58 (D): HA 4.650 4.650 4.741 -0.091 RESID 58 (D): CA 49.698 49.698 53.371 -3.673 RESID 58 (D): CB 40.799 40.799 43.642 -2.843 RESID 58 (D): H 6.864 6.864 7.526 -0.662 RESID 59 (A): N 127.320 127.320 128.005 -0.685 RESID 59 (A): HA 3.832 3.832 4.056 -0.224 RESID 59 (A): CA 53.276 53.276 54.980 -1.704 RESID 59 (A): CB 16.084 16.084 18.917 -2.833 RESID 59 (A): H 8.701 8.701 8.742 -0.041 RESID 60 (K): N 117.035 117.035 117.763 -0.728 RESID 60 (K): HA 4.153 4.153 4.142 0.011 RESID 60 (K): CA 55.928 55.928 58.731 -2.803 RESID 60 (K): CB 29.180 29.180 32.340 -3.160 RESID 60 (K): H 7.929 7.929 8.828 -0.899 RESID 61 (K): N 121.368 121.368 119.928 1.440 RESID 61 (K): HA 3.940 3.940 3.960 -0.020 RESID 61 (K): CA 57.395 57.395 59.849 -2.454 RESID 61 (K): CB 30.091 30.091 32.234 -2.143 RESID 61 (K): H 8.199 8.199 7.676 0.523 RESID 62 (R): N 122.685 122.685 119.170 3.515 RESID 62 (R): HA 3.654 3.654 4.102 -0.448 RESID 62 (R): CA 57.517 57.517 59.511 -1.994 RESID 62 (R): CB 27.137 27.137 30.193 -3.056 RESID 62 (R): H 9.319 9.319 8.532 0.787 RESID 63 (E): N 118.399 118.399 119.757 -1.358 RESID 63 (E): HA 4.081 4.081 4.145 -0.064 RESID 63 (E): CA 56.801 56.801 59.202 -2.401 RESID 63 (E): CB 27.009 27.009 29.156 -2.147 RESID 63 (E): H 7.560 7.560 8.048 -0.488 RESID 64 (L): N 118.074 118.074 119.158 -1.084 RESID 64 (L): HA 3.991 3.991 4.267 -0.276 RESID 64 (L): CA 55.055 55.055 56.202 -1.147 RESID 64 (L): CB 39.225 39.225 41.632 -2.407 RESID 64 (L): H 7.415 7.415 7.555 -0.140 RESID 65 (Y): N 122.761 122.761 123.043 -0.282 RESID 65 (Y): HA 4.079 4.079 4.206 -0.127 RESID 65 (Y): CA 58.905 58.905 61.857 -2.952 RESID 65 (Y): CB 36.148 36.148 38.351 -2.203 RESID 65 (Y): H 8.382 8.382 8.599 -0.217 RESID 66 (D): N 120.746 120.746 119.250 1.496 RESID 66 (D): HA 4.412 4.412 4.202 0.210 RESID 66 (D): CA 53.927 53.927 56.901 -2.974 RESID 66 (D): CB 37.777 37.777 40.962 -3.185 RESID 66 (D): H 9.010 9.010 8.587 0.423 RESID 67 (K): N 117.724 117.724 115.569 2.155 RESID 67 (K): HA 4.198 4.198 4.381 -0.183 RESID 67 (K): CA 54.612 54.612 55.961 -1.349 RESID 67 (K): CB 30.362 30.362 32.680 -2.318 RESID 67 (K): H 7.640 7.640 7.465 0.175 RESID 68 (G): N 107.203 107.203 108.674 -1.471 RESID 68 (G): CA 43.056 43.056 45.990 -2.934 RESID 68 (G): H 7.733 7.733 7.844 -0.111 RESID 69 (G): N 108.442 108.442 110.604 -2.162 RESID 69 (G): CA 42.278 42.278 45.925 -3.647 RESID 69 (G): H 8.229 8.229 8.279 -0.050 RESID 70 (E): N 120.450 120.450 117.969 2.481 RESID 70 (E): HA 4.209 4.209 4.423 -0.214 RESID 70 (E): CA 53.932 53.932 55.754 -1.822 RESID 70 (E): CB 27.803 27.803 29.461 -1.658 RESID 70 (E): H 8.100 8.100 8.611 -0.511 N HA C CA CB H RESID 3 (V): -2.554 0.178 ----- -4.070 -1.051 0.205 RESID 4 (K): 1.108 -0.381 ----- -1.468 -2.667 -0.084 RESID 5 (E): 0.971 -0.090 ----- -2.914 -1.659 0.423 RESID 6 (T): -3.369 0.137 ----- -1.623 -3.162 0.034 RESID 7 (T): 2.148 0.287 ----- -1.229 -9.787 0.431 RESID 8 (Y): -2.536 0.001 ----- -5.343 -3.461 -0.443 RESID 9 (Y): -3.033 -0.406 ----- -3.678 -3.929 -0.885 RESID 10 (D): 0.585 -0.312 ----- -1.900 -2.740 -0.109 RESID 11 (V): 0.074 -0.191 ----- -2.786 -2.623 0.498 RESID 12 (L): -1.191 -0.147 ----- -2.408 -1.051 -0.742 RESID 13 (G): 0.760 ----- ----- -1.902 ----- 0.122 RESID 14 (V): -3.100 0.085 ----- -4.044 -1.954 0.226 RESID 15 (K): -2.268 0.032 ----- -4.106 1.019 -0.183 RESID 16 (P): ----- -1.503 ----- -3.282 -2.336 ----- RESID 17 (N): -2.891 -0.050 ----- -3.328 -4.525 -0.316 RESID 18 (A): -1.422 -0.063 ----- -2.295 -2.915 0.155 RESID 19 (T): 1.176 0.024 ----- -3.332 -1.943 0.560 RESID 20 (Q): -1.138 0.053 ----- -3.006 -2.992 0.014 RESID 21 (E): 1.545 -0.090 ----- -2.245 -2.649 -0.233 RESID 22 (E): -0.477 -0.250 ----- -2.132 -1.687 0.070 RESID 23 (L): 0.757 -0.191 ----- -2.358 -0.961 -0.072 RESID 24 (K): -0.393 -0.136 ----- -2.648 -2.339 0.442 RESID 25 (K): -0.513 -0.168 ----- -2.189 -2.152 0.330 RESID 26 (A): -0.399 0.029 ----- -2.638 -2.230 -0.771 RESID 27 (Y): -2.706 -0.181 ----- -3.068 -2.032 -0.125 RESID 28 (R): -1.398 -0.263 ----- -3.147 -2.702 0.058 RESID 29 (K): -3.290 -0.099 ----- -2.329 -2.156 -0.093 RESID 30 (L): -0.322 -0.213 ----- -1.819 -1.660 0.132 RESID 31 (A): 0.852 -0.054 ----- -2.457 -3.778 0.988 RESID 32 (L): -1.616 -0.014 ----- -2.298 -2.426 -0.794 RESID 33 (K): -3.467 -0.214 ----- -2.575 -2.502 -0.580 RESID 34 (Y): -2.872 0.067 ----- -3.420 -0.585 -0.283 RESID 35 (H): -0.697 -0.978 ----- -2.694 -4.000 0.726 RESID 36 (P): ----- -0.224 ----- -2.960 -2.466 ----- RESID 37 (D): 0.621 -0.079 ----- -3.369 -3.310 1.380 RESID 38 (K): 2.144 -0.163 ----- -2.678 -3.687 0.149 RESID 39 (N): -2.503 -0.269 ----- -2.503 -2.305 -0.201 RESID 40 (P): ----- 0.041 ----- -3.221 -2.696 ----- RESID 41 (N): -2.025 0.152 ----- -3.595 -1.889 -0.166 RESID 42 (E): 1.703 0.040 ----- -1.952 -3.485 -0.223 RESID 43 (G): -1.750 ----- ----- -1.795 ----- 0.210 RESID 44 (E): 1.427 -0.082 ----- -2.447 -3.128 -0.081 RESID 45 (K): 0.387 -0.107 ----- -2.792 -2.993 -0.165 RESID 46 (F): -2.457 -0.030 ----- -2.096 -2.858 0.415 RESID 47 (K): 1.431 -0.228 ----- -2.262 -2.838 -0.367 RESID 48 (Q): 0.684 -0.114 ----- -2.300 -2.731 -0.120 RESID 49 (I): -0.797 -0.090 ----- -2.765 -1.526 -0.001 RESID 50 (S): -0.934 -0.148 ----- -2.172 -2.895 0.023 RESID 51 (Q): 0.661 -0.220 ----- -2.189 -2.425 -0.088 RESID 52 (A): -2.398 -1.123 ----- -2.775 -2.629 -0.159 RESID 53 (Y): -4.352 -0.346 ----- -2.157 -1.962 -0.284 RESID 54 (E): 3.617 -0.667 ----- -2.080 -2.644 0.089 RESID 55 (V): -2.929 -0.267 ----- -2.149 -2.394 -0.358 RESID 56 (L): -3.193 -0.523 ----- 0.086 -0.108 0.582 RESID 57 (S): -4.147 0.137 ----- -2.306 -3.524 0.521 RESID 58 (D): 3.164 -0.091 ----- -3.673 -2.843 -0.662 RESID 59 (A): -0.685 -0.224 ----- -1.704 -2.833 -0.041 RESID 60 (K): -0.728 0.011 ----- -2.803 -3.160 -0.899 RESID 61 (K): 1.440 -0.020 ----- -2.454 -2.143 0.523 RESID 62 (R): 3.515 -0.448 ----- -1.994 -3.056 0.787 RESID 63 (E): -1.358 -0.064 ----- -2.401 -2.147 -0.488 RESID 64 (L): -1.084 -0.276 ----- -1.147 -2.407 -0.140 RESID 65 (Y): -0.282 -0.127 ----- -2.952 -2.203 -0.217 RESID 66 (D): 1.496 0.210 ----- -2.974 -3.185 0.423 RESID 67 (K): 2.155 -0.183 ----- -1.349 -2.318 0.175 RESID 68 (G): -1.471 ----- ----- -2.934 ----- -0.111 RESID 69 (G): -2.162 ----- ----- -3.647 ----- -0.050 RESID 70 (E): 2.481 -0.214 ----- -1.822 -1.658 -0.511 DATA CS_STAT_INFO N RMS: 2.047 ppm Count: 66 Average Difference: 0.626 +/- 1.963 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 65 Average Difference: 0.171 +/- 0.290 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: 2.690 ppm Count: 69 Average Difference: 2.564 +/- 0.819 ppm DATA CS_STAT_INFO CB RMS: 2.875 ppm Count: 65 Average Difference: 2.575 +/- 1.289 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 66 Average Difference: 0.004 +/- 0.439 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (M): N 121.418 121.418 119.366 2.052 RESID 2 (M): HA 4.407 4.407 4.780 -0.373 RESID 2 (M): CA 53.075 53.075 55.340 -2.265 RESID 2 (M): CB 30.729 30.729 34.752 -4.023 RESID 2 (M): H 8.153 8.153 7.983 0.170 RESID 3 (V): N 121.368 121.368 124.983 -3.615 RESID 3 (V): HA 4.084 4.084 4.038 0.046 RESID 3 (V): CA 59.255 59.255 63.490 -4.235 RESID 3 (V): CB 30.362 30.362 31.923 -1.561 RESID 3 (V): H 8.154 8.154 8.020 0.134 RESID 4 (K): N 126.046 126.046 127.559 -1.513 RESID 4 (K): HA 4.166 4.166 4.542 -0.376 RESID 4 (K): CA 53.906 53.906 55.946 -2.040 RESID 4 (K): CB 30.454 30.454 32.803 -2.349 RESID 4 (K): H 8.350 8.350 8.515 -0.165 RESID 5 (E): N 122.437 122.437 120.849 1.588 RESID 5 (E): HA 4.327 4.327 4.569 -0.242 RESID 5 (E): CA 53.477 53.477 56.017 -2.540 RESID 5 (E): CB 28.171 28.171 30.563 -2.392 RESID 5 (E): H 8.515 8.515 7.968 0.547 RESID 6 (T): N 114.535 114.535 117.219 -2.684 RESID 6 (T): HA 4.543 4.543 4.508 0.035 RESID 6 (T): CA 59.305 59.305 61.416 -2.111 RESID 6 (T): CB 67.029 67.029 70.103 -3.074 RESID 6 (T): H 8.374 8.374 8.323 0.051 RESID 7 (T): N 117.101 117.101 114.284 2.817 RESID 7 (T): HA 4.544 4.544 4.349 0.195 RESID 7 (T): CA 59.246 59.246 60.740 -1.494 RESID 7 (T): CB 60.148 60.148 70.157 -10.009 RESID 7 (T): H 8.600 8.600 8.237 0.363 RESID 8 (Y): N 117.507 117.507 120.045 -2.538 RESID 8 (Y): HA 4.291 4.291 4.267 0.024 RESID 8 (Y): CA 54.876 54.876 58.606 -3.730 RESID 8 (Y): CB 34.404 34.404 37.242 -2.838 RESID 8 (Y): H 8.270 8.270 8.757 -0.487 RESID 9 (Y): N 115.054 115.054 119.245 -4.191 RESID 9 (Y): HA 3.760 3.760 4.264 -0.504 RESID 9 (Y): CA 58.792 58.792 62.220 -3.428 RESID 9 (Y): CB 33.994 33.994 37.745 -3.751 RESID 9 (Y): H 7.026 7.026 7.979 -0.953 RESID 10 (D): N 119.619 119.619 119.683 -0.064 RESID 10 (D): HA 4.387 4.387 4.674 -0.287 RESID 10 (D): CA 54.822 54.822 57.005 -2.183 RESID 10 (D): CB 38.028 38.028 40.616 -2.588 RESID 10 (D): H 7.803 7.803 8.217 -0.414 RESID 11 (V): N 119.730 119.730 120.266 -0.536 RESID 11 (V): HA 3.617 3.617 3.771 -0.154 RESID 11 (V): CA 63.106 63.106 65.926 -2.820 RESID 11 (V): CB 29.054 29.054 32.093 -3.039 RESID 11 (V): H 8.068 8.068 7.533 0.535 RESID 12 (L): N 115.420 115.420 115.920 -0.500 RESID 12 (L): HA 4.265 4.265 4.324 -0.059 RESID 12 (L): CA 51.804 51.804 54.406 -2.602 RESID 12 (L): CB 40.361 40.361 41.469 -1.108 RESID 12 (L): H 6.822 6.822 7.567 -0.745 RESID 13 (G): N 108.195 108.195 107.543 0.652 RESID 13 (G): CA 43.828 43.828 45.703 -1.875 RESID 13 (G): H 7.877 7.877 7.872 0.005 RESID 14 (V): N 110.659 110.659 120.344 -9.685 RESID 14 (V): HA 4.761 4.761 4.407 0.354 RESID 14 (V): CA 55.615 55.615 59.908 -4.293 RESID 14 (V): CB 32.437 32.437 35.507 -3.070 RESID 14 (V): H 7.802 7.802 7.779 0.023 RESID 15 (K): N 119.857 119.857 127.040 -7.183 RESID 15 (K): HA 4.484 4.484 4.481 0.003 RESID 15 (K): CA 51.224 51.224 54.359 -3.135 RESID 15 (K): CB 32.423 32.423 30.994 1.429 RESID 15 (K): H 8.325 8.325 8.564 -0.239 RESID 16 (P): HA 2.404 2.404 3.476 -1.072 RESID 16 (P): CA 60.642 60.642 64.087 -3.445 RESID 16 (P): CB 29.307 29.307 31.553 -2.246 RESID 17 (N): N 111.653 111.653 116.408 -4.755 RESID 17 (N): HA 4.514 4.514 4.743 -0.229 RESID 17 (N): CA 48.781 48.781 52.215 -3.434 RESID 17 (N): CB 34.279 34.279 37.477 -3.198 RESID 17 (N): H 7.124 7.124 8.134 -1.010 RESID 18 (A): N 122.824 122.824 122.799 0.025 RESID 18 (A): HA 4.317 4.317 4.980 -0.663 RESID 18 (A): CA 50.252 50.252 51.259 -1.007 RESID 18 (A): CB 16.680 16.680 20.508 -3.828 RESID 18 (A): H 7.639 7.639 7.024 0.615 RESID 19 (T): N 113.477 113.477 111.119 2.358 RESID 19 (T): HA 4.481 4.481 4.726 -0.245 RESID 19 (T): CA 57.927 57.927 59.998 -2.071 RESID 19 (T): CB 68.526 68.526 71.296 -2.770 RESID 19 (T): H 8.831 8.831 8.402 0.429 RESID 20 (Q): N 119.439 119.439 121.625 -2.186 RESID 20 (Q): HA 4.012 4.012 4.073 -0.061 RESID 20 (Q): CA 56.748 56.748 59.577 -2.829 RESID 20 (Q): CB 25.303 25.303 28.452 -3.149 RESID 20 (Q): H 9.015 9.015 9.050 -0.035 RESID 21 (E): N 119.296 119.296 118.159 1.137 RESID 21 (E): HA 4.045 4.045 4.124 -0.079 RESID 21 (E): CA 57.062 57.062 59.269 -2.207 RESID 21 (E): CB 26.681 26.681 29.164 -2.483 RESID 21 (E): H 8.545 8.545 8.996 -0.451 RESID 22 (E): N 120.581 120.581 121.088 -0.507 RESID 22 (E): HA 3.893 3.893 4.138 -0.245 RESID 22 (E): CA 56.872 56.872 58.975 -2.103 RESID 22 (E): CB 27.504 27.504 29.538 -2.034 RESID 22 (E): H 7.769 7.769 7.620 0.149 RESID 23 (L): N 120.537 120.537 120.975 -0.438 RESID 23 (L): HA 3.943 3.943 4.208 -0.265 RESID 23 (L): CA 55.901 55.901 58.269 -2.368 RESID 23 (L): CB 39.989 39.989 41.159 -1.170 RESID 23 (L): H 8.461 8.461 8.614 -0.153 RESID 24 (K): N 119.064 119.064 119.081 -0.017 RESID 24 (K): HA 3.985 3.985 4.029 -0.044 RESID 24 (K): CA 57.568 57.568 59.915 -2.347 RESID 24 (K): CB 30.049 30.049 32.315 -2.266 RESID 24 (K): H 8.065 8.065 7.847 0.218 RESID 25 (K): N 118.468 118.468 118.527 -0.059 RESID 25 (K): HA 3.876 3.876 4.059 -0.183 RESID 25 (K): CA 57.193 57.193 59.079 -1.886 RESID 25 (K): CB 30.344 30.344 32.513 -2.169 RESID 25 (K): H 7.987 7.987 7.457 0.530 RESID 26 (A): N 122.161 122.161 122.568 -0.407 RESID 26 (A): HA 4.099 4.099 4.032 0.067 RESID 26 (A): CA 52.471 52.471 55.017 -2.546 RESID 26 (A): CB 16.262 16.262 18.471 -2.209 RESID 26 (A): H 7.912 7.912 8.329 -0.417 RESID 27 (Y): N 117.724 117.724 120.819 -3.095 RESID 27 (Y): HA 3.802 3.802 3.973 -0.171 RESID 27 (Y): CA 58.801 58.801 61.004 -2.203 RESID 27 (Y): CB 36.304 36.304 37.947 -1.643 RESID 27 (Y): H 8.380 8.380 8.412 -0.032 RESID 28 (R): N 117.279 117.279 117.677 -0.398 RESID 28 (R): HA 3.474 3.474 3.491 -0.017 RESID 28 (R): CA 56.617 56.617 59.136 -2.519 RESID 28 (R): CB 27.058 27.058 29.729 -2.671 RESID 28 (R): H 8.241 8.241 7.588 0.653 RESID 29 (K): N 117.208 117.208 119.238 -2.030 RESID 29 (K): HA 3.899 3.899 3.940 -0.041 RESID 29 (K): CA 56.736 56.736 59.493 -2.757 RESID 29 (K): CB 29.937 29.937 31.852 -1.915 RESID 29 (K): H 7.435 7.435 7.712 -0.277 RESID 30 (L): N 119.982 119.982 119.187 0.795 RESID 30 (L): HA 4.000 4.000 4.031 -0.031 RESID 30 (L): CA 54.748 54.748 57.096 -2.349 RESID 30 (L): CB 39.846 39.846 40.535 -0.689 RESID 30 (L): H 7.693 7.693 7.330 0.363 RESID 31 (A): N 122.483 122.483 122.360 0.123 RESID 31 (A): HA 3.821 3.821 3.510 0.311 RESID 31 (A): CA 52.359 52.359 54.797 -2.438 RESID 31 (A): CB 14.583 14.583 18.224 -3.641 RESID 31 (A): H 8.858 8.858 7.661 1.197 RESID 32 (L): N 115.222 115.222 117.194 -1.972 RESID 32 (L): HA 3.980 3.980 3.913 0.067 RESID 32 (L): CA 54.233 54.233 58.081 -3.848 RESID 32 (L): CB 39.599 39.599 41.556 -1.958 RESID 32 (L): H 7.094 7.094 7.721 -0.627 RESID 33 (K): N 116.981 116.981 120.645 -3.664 RESID 33 (K): HA 3.900 3.900 3.890 0.010 RESID 33 (K): CA 55.142 55.142 58.973 -3.831 RESID 33 (K): CB 30.916 30.916 32.278 -1.362 RESID 33 (K): H 7.060 7.060 7.380 -0.320 RESID 34 (Y): N 114.312 114.312 116.531 -2.219 RESID 34 (Y): HA 4.612 4.612 4.603 0.009 RESID 34 (Y): CA 54.242 54.242 56.812 -2.571 RESID 34 (Y): CB 37.084 37.084 36.406 0.678 RESID 34 (Y): H 7.597 7.597 7.879 -0.282 RESID 35 (H): N 120.482 120.482 122.474 -1.992 RESID 35 (H): HA 3.885 3.885 4.965 -1.080 RESID 35 (H): CA 52.948 52.948 55.312 -2.364 RESID 35 (H): CB 27.909 27.909 32.035 -4.126 RESID 35 (H): H 7.975 7.975 7.463 0.512 RESID 36 (P): HA 4.117 4.117 4.390 -0.273 RESID 36 (P): CA 61.891 61.891 65.072 -3.181 RESID 36 (P): CB 29.520 29.520 31.972 -2.452 RESID 37 (D): N 118.527 118.527 119.584 -1.057 RESID 37 (D): HA 4.348 4.348 4.422 -0.074 RESID 37 (D): CA 53.106 53.106 56.667 -3.561 RESID 37 (D): CB 37.719 37.719 40.861 -3.142 RESID 37 (D): H 9.770 9.770 8.687 1.083 RESID 38 (K): N 117.586 117.586 116.218 1.368 RESID 38 (K): HA 4.283 4.283 4.523 -0.240 RESID 38 (K): CA 53.226 53.226 55.754 -2.528 RESID 38 (K): CB 31.080 31.080 33.971 -2.891 RESID 38 (K): H 7.791 7.791 7.601 0.190 RESID 39 (N): N 116.510 116.510 118.411 -1.901 RESID 39 (N): HA 5.010 5.010 5.245 -0.235 RESID 39 (N): CA 47.845 47.845 51.174 -3.329 RESID 39 (N): CB 36.745 36.745 39.094 -2.349 RESID 39 (N): H 7.916 7.916 8.112 -0.196 RESID 40 (P): HA 4.426 4.426 4.408 0.018 RESID 40 (P): CA 61.798 61.798 64.953 -3.155 RESID 40 (P): CB 29.565 29.565 31.847 -2.282 RESID 41 (N): N 115.783 115.783 117.820 -2.037 RESID 41 (N): HA 4.729 4.729 4.600 0.129 RESID 41 (N): CA 52.062 52.062 55.384 -3.322 RESID 41 (N): CB 36.392 36.392 38.076 -1.684 RESID 41 (N): H 8.391 8.391 8.843 -0.452 RESID 42 (E): N 119.335 119.335 116.940 2.395 RESID 42 (E): HA 4.698 4.698 4.624 0.074 RESID 42 (E): CA 53.495 53.495 55.806 -2.311 RESID 42 (E): CB 26.836 26.836 29.343 -2.507 RESID 42 (E): H 7.580 7.580 7.958 -0.378 RESID 43 (G): N 107.551 107.551 110.015 -2.464 RESID 43 (G): CA 45.288 45.288 47.225 -1.937 RESID 43 (G): H 8.109 8.109 8.083 0.026 RESID 44 (E): N 121.709 121.709 119.239 2.470 RESID 44 (E): HA 4.051 4.051 4.384 -0.333 RESID 44 (E): CA 56.566 56.566 56.920 -0.354 RESID 44 (E): CB 26.360 26.360 29.642 -3.282 RESID 44 (E): H 8.443 8.443 8.424 0.019 RESID 45 (K): N 120.647 120.647 121.525 -0.878 RESID 45 (K): HA 3.914 3.914 3.933 -0.019 RESID 45 (K): CA 55.930 55.930 58.997 -3.067 RESID 45 (K): CB 29.047 29.047 31.988 -2.941 RESID 45 (K): H 7.839 7.839 7.883 -0.044 RESID 46 (F): N 118.569 118.569 119.193 -0.624 RESID 46 (F): HA 3.994 3.994 4.090 -0.096 RESID 46 (F): CA 59.107 59.107 61.332 -2.225 RESID 46 (F): CB 36.084 36.084 38.899 -2.815 RESID 46 (F): H 8.346 8.346 7.727 0.619 RESID 47 (K): N 120.958 120.958 118.693 2.265 RESID 47 (K): HA 3.811 3.811 3.959 -0.148 RESID 47 (K): CA 57.143 57.143 60.026 -2.883 RESID 47 (K): CB 29.440 29.440 32.080 -2.640 RESID 47 (K): H 8.091 8.091 8.026 0.065 RESID 48 (Q): N 118.516 118.516 117.857 0.659 RESID 48 (Q): HA 3.986 3.986 4.056 -0.070 RESID 48 (Q): CA 56.373 56.373 58.749 -2.376 RESID 48 (Q): CB 25.927 25.927 28.439 -2.511 RESID 48 (Q): H 7.596 7.596 7.737 -0.141 RESID 49 (I): N 118.711 118.711 119.972 -1.261 RESID 49 (I): HA 3.528 3.528 3.592 -0.064 RESID 49 (I): CA 62.328 62.328 65.106 -2.778 RESID 49 (I): CB 35.884 35.884 37.335 -1.451 RESID 49 (I): H 7.939 7.939 7.675 0.264 RESID 50 (S): N 116.047 116.047 116.417 -0.370 RESID 50 (S): HA 3.922 3.922 3.990 -0.068 RESID 50 (S): CA 59.491 59.491 61.887 -2.396 RESID 50 (S): CB 59.808 59.808 63.296 -3.488 RESID 50 (S): H 8.020 8.020 8.608 -0.588 RESID 51 (Q): N 122.129 122.129 120.690 1.439 RESID 51 (Q): HA 3.777 3.777 3.814 -0.037 RESID 51 (Q): CA 55.978 55.978 58.526 -2.548 RESID 51 (Q): CB 25.891 25.891 28.318 -2.427 RESID 51 (Q): H 7.923 7.923 8.265 -0.342 RESID 52 (A): N 119.308 119.308 121.422 -2.114 RESID 52 (A): HA 2.614 2.614 2.852 -0.238 RESID 52 (A): CA 51.441 51.441 54.402 -2.961 RESID 52 (A): CB 15.853 15.853 18.270 -2.417 RESID 52 (A): H 7.321 7.321 7.321 -0.000 RESID 53 (Y): N 115.555 115.555 119.611 -4.056 RESID 53 (Y): HA 3.610 3.610 3.940 -0.330 RESID 53 (Y): CA 59.020 59.020 60.716 -1.696 RESID 53 (Y): CB 36.715 36.715 38.372 -1.657 RESID 53 (Y): H 7.986 7.986 7.882 0.104 RESID 54 (E): N 121.368 121.368 118.413 2.955 RESID 54 (E): HA 3.324 3.324 3.943 -0.619 RESID 54 (E): CA 56.871 56.871 59.045 -2.174 RESID 54 (E): CB 26.479 26.479 29.383 -2.904 RESID 54 (E): H 8.151 8.151 8.395 -0.244 RESID 55 (V): N 115.901 115.901 118.298 -2.397 RESID 55 (V): HA 3.358 3.358 3.742 -0.384 RESID 55 (V): CA 63.088 63.088 65.321 -2.233 RESID 55 (V): CB 29.367 29.367 31.680 -2.313 RESID 55 (V): H 6.804 6.804 7.107 -0.303 RESID 56 (L): N 111.319 111.319 115.704 -4.385 RESID 56 (L): HA 3.551 3.551 4.037 -0.486 RESID 56 (L): CA 53.895 53.895 55.652 -1.757 RESID 56 (L): CB 40.086 40.086 41.248 -1.162 RESID 56 (L): H 7.419 7.419 6.815 0.604 RESID 57 (S): N 108.463 108.463 112.743 -4.280 RESID 57 (S): HA 4.028 4.028 3.856 0.172 RESID 57 (S): CA 56.549 56.549 60.655 -4.106 RESID 57 (S): CB 60.356 60.356 63.678 -3.322 RESID 57 (S): H 7.688 7.688 7.555 0.133 RESID 58 (D): N 124.374 124.374 119.169 5.205 RESID 58 (D): HA 4.650 4.650 4.772 -0.122 RESID 58 (D): CA 49.698 49.698 52.978 -3.280 RESID 58 (D): CB 40.799 40.799 43.585 -2.786 RESID 58 (D): H 6.864 6.864 7.243 -0.379 RESID 59 (A): N 127.320 127.320 127.524 -0.204 RESID 59 (A): HA 3.832 3.832 4.155 -0.323 RESID 59 (A): CA 53.276 53.276 55.348 -2.072 RESID 59 (A): CB 16.084 16.084 19.191 -3.107 RESID 59 (A): H 8.701 8.701 8.615 0.086 RESID 60 (K): N 117.035 117.035 117.897 -0.862 RESID 60 (K): HA 4.153 4.153 4.251 -0.098 RESID 60 (K): CA 55.928 55.928 59.743 -3.815 RESID 60 (K): CB 29.180 29.180 32.008 -2.828 RESID 60 (K): H 7.929 7.929 8.526 -0.597 RESID 61 (K): N 121.368 121.368 119.295 2.073 RESID 61 (K): HA 3.940 3.940 4.080 -0.140 RESID 61 (K): CA 57.395 57.395 59.402 -2.007 RESID 61 (K): CB 30.091 30.091 31.913 -1.822 RESID 61 (K): H 8.199 8.199 8.173 0.026 RESID 62 (R): N 122.685 122.685 120.328 2.357 RESID 62 (R): HA 3.654 3.654 4.027 -0.373 RESID 62 (R): CA 57.517 57.517 59.635 -2.118 RESID 62 (R): CB 27.137 27.137 30.149 -3.012 RESID 62 (R): H 9.319 9.319 8.270 1.049 RESID 63 (E): N 118.399 118.399 119.570 -1.171 RESID 63 (E): HA 4.081 4.081 4.010 0.071 RESID 63 (E): CA 56.801 56.801 59.461 -2.660 RESID 63 (E): CB 27.009 27.009 29.381 -2.372 RESID 63 (E): H 7.560 7.560 8.327 -0.767 RESID 64 (L): N 118.074 118.074 119.989 -1.915 RESID 64 (L): HA 3.991 3.991 4.063 -0.072 RESID 64 (L): CA 55.055 55.055 57.960 -2.905 RESID 64 (L): CB 39.225 39.225 41.278 -2.053 RESID 64 (L): H 7.415 7.415 7.549 -0.134 RESID 65 (Y): N 122.761 122.761 120.240 2.521 RESID 65 (Y): HA 4.079 4.079 3.960 0.119 RESID 65 (Y): CA 58.905 58.905 61.500 -2.595 RESID 65 (Y): CB 36.148 36.148 38.150 -2.002 RESID 65 (Y): H 8.382 8.382 8.309 0.073 RESID 66 (D): N 120.746 120.746 118.878 1.868 RESID 66 (D): HA 4.412 4.412 4.244 0.168 RESID 66 (D): CA 53.927 53.927 56.714 -2.787 RESID 66 (D): CB 37.777 37.777 40.965 -3.188 RESID 66 (D): H 9.010 9.010 8.663 0.347 RESID 67 (K): N 117.724 117.724 116.485 1.239 RESID 67 (K): HA 4.198 4.198 4.282 -0.084 RESID 67 (K): CA 54.612 54.612 55.744 -1.132 RESID 67 (K): CB 30.362 30.362 31.894 -1.532 RESID 67 (K): H 7.640 7.640 7.672 -0.032 RESID 68 (G): N 107.203 107.203 107.656 -0.453 RESID 68 (G): CA 43.056 43.056 45.157 -2.101 RESID 68 (G): H 7.733 7.733 7.898 -0.165 RESID 69 (G): N 108.442 108.442 107.728 0.714 RESID 69 (G): CA 42.278 42.278 45.518 -3.240 RESID 69 (G): H 8.229 8.229 8.352 -0.123 RESID 70 (E): N 120.450 120.450 118.311 2.139 RESID 70 (E): HA 4.209 4.209 4.600 -0.391 RESID 70 (E): CA 53.932 53.932 54.798 -0.866 RESID 70 (E): CB 27.803 27.803 28.852 -1.049 RESID 70 (E): H 8.100 8.100 8.276 -0.176 N HA C CA CB H RESID 3 (V): -3.615 0.046 ----- -4.235 -1.561 0.134 RESID 4 (K): -1.513 -0.376 ----- -2.040 -2.349 -0.165 RESID 5 (E): 1.588 -0.242 ----- -2.540 -2.392 0.547 RESID 6 (T): -2.684 0.035 ----- -2.111 -3.074 0.051 RESID 7 (T): 2.817 0.195 ----- -1.494 -10.009 0.363 RESID 8 (Y): -2.538 0.024 ----- -3.730 -2.838 -0.487 RESID 9 (Y): -4.191 -0.504 ----- -3.428 -3.751 -0.953 RESID 10 (D): -0.064 -0.287 ----- -2.183 -2.588 -0.414 RESID 11 (V): -0.536 -0.154 ----- -2.820 -3.039 0.535 RESID 12 (L): -0.500 -0.059 ----- -2.602 -1.108 -0.745 RESID 13 (G): 0.652 ----- ----- -1.875 ----- 0.005 RESID 14 (V): -9.685 0.354 ----- -4.293 -3.070 0.023 RESID 15 (K): -7.183 0.003 ----- -3.135 1.429 -0.239 RESID 16 (P): ----- -1.072 ----- -3.445 -2.246 ----- RESID 17 (N): -4.755 -0.229 ----- -3.434 -3.198 -1.010 RESID 18 (A): 0.025 -0.663 ----- -1.007 -3.828 0.615 RESID 19 (T): 2.358 -0.245 ----- -2.071 -2.770 0.429 RESID 20 (Q): -2.186 -0.061 ----- -2.829 -3.149 -0.035 RESID 21 (E): 1.137 -0.079 ----- -2.207 -2.483 -0.451 RESID 22 (E): -0.507 -0.245 ----- -2.103 -2.034 0.149 RESID 23 (L): -0.438 -0.265 ----- -2.368 -1.170 -0.153 RESID 24 (K): -0.017 -0.044 ----- -2.347 -2.266 0.218 RESID 25 (K): -0.059 -0.183 ----- -1.886 -2.169 0.530 RESID 26 (A): -0.407 0.067 ----- -2.546 -2.209 -0.417 RESID 27 (Y): -3.095 -0.171 ----- -2.203 -1.643 -0.032 RESID 28 (R): -0.398 -0.017 ----- -2.519 -2.671 0.653 RESID 29 (K): -2.030 -0.041 ----- -2.757 -1.915 -0.277 RESID 30 (L): 0.795 -0.031 ----- -2.349 -0.689 0.363 RESID 31 (A): 0.123 0.311 ----- -2.438 -3.641 1.197 RESID 32 (L): -1.972 0.067 ----- -3.848 -1.958 -0.627 RESID 33 (K): -3.664 0.010 ----- -3.831 -1.362 -0.320 RESID 34 (Y): -2.219 0.009 ----- -2.571 0.678 -0.282 RESID 35 (H): -1.992 -1.080 ----- -2.364 -4.126 0.512 RESID 36 (P): ----- -0.273 ----- -3.181 -2.452 ----- RESID 37 (D): -1.057 -0.074 ----- -3.561 -3.142 1.083 RESID 38 (K): 1.368 -0.240 ----- -2.528 -2.891 0.190 RESID 39 (N): -1.901 -0.235 ----- -3.329 -2.349 -0.196 RESID 40 (P): ----- 0.018 ----- -3.155 -2.282 ----- RESID 41 (N): -2.037 0.129 ----- -3.322 -1.684 -0.452 RESID 42 (E): 2.395 0.074 ----- -2.311 -2.507 -0.378 RESID 43 (G): -2.464 ----- ----- -1.937 ----- 0.026 RESID 44 (E): 2.470 -0.333 ----- -0.354 -3.282 0.019 RESID 45 (K): -0.878 -0.019 ----- -3.067 -2.941 -0.044 RESID 46 (F): -0.624 -0.096 ----- -2.225 -2.815 0.619 RESID 47 (K): 2.265 -0.148 ----- -2.883 -2.640 0.065 RESID 48 (Q): 0.659 -0.070 ----- -2.376 -2.511 -0.141 RESID 49 (I): -1.261 -0.064 ----- -2.778 -1.451 0.264 RESID 50 (S): -0.370 -0.068 ----- -2.396 -3.488 -0.588 RESID 51 (Q): 1.439 -0.037 ----- -2.548 -2.427 -0.342 RESID 52 (A): -2.114 -0.238 ----- -2.961 -2.417 -0.000 RESID 53 (Y): -4.056 -0.330 ----- -1.696 -1.657 0.104 RESID 54 (E): 2.955 -0.619 ----- -2.174 -2.904 -0.244 RESID 55 (V): -2.397 -0.384 ----- -2.233 -2.313 -0.303 RESID 56 (L): -4.385 -0.486 ----- -1.757 -1.162 0.604 RESID 57 (S): -4.280 0.172 ----- -4.106 -3.322 0.133 RESID 58 (D): 5.205 -0.122 ----- -3.280 -2.786 -0.379 RESID 59 (A): -0.204 -0.323 ----- -2.072 -3.107 0.086 RESID 60 (K): -0.862 -0.098 ----- -3.815 -2.828 -0.597 RESID 61 (K): 2.073 -0.140 ----- -2.007 -1.822 0.026 RESID 62 (R): 2.357 -0.373 ----- -2.118 -3.012 1.049 RESID 63 (E): -1.171 0.071 ----- -2.660 -2.372 -0.767 RESID 64 (L): -1.915 -0.072 ----- -2.905 -2.053 -0.134 RESID 65 (Y): 2.521 0.119 ----- -2.595 -2.002 0.073 RESID 66 (D): 1.868 0.168 ----- -2.787 -3.188 0.347 RESID 67 (K): 1.239 -0.084 ----- -1.132 -1.532 -0.032 RESID 68 (G): -0.453 ----- ----- -2.101 ----- -0.165 RESID 69 (G): 0.714 ----- ----- -3.240 ----- -0.123 RESID 70 (E): 2.139 -0.391 ----- -0.866 -1.049 -0.176 DATA CS_STAT_INFO N RMS: 2.625 ppm Count: 66 Average Difference: 0.689 +/- 2.552 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 65 Average Difference: 0.152 +/- 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: 2.697 ppm Count: 69 Average Difference: 2.584 +/- 0.775 ppm DATA CS_STAT_INFO CB RMS: 2.827 ppm Count: 65 Average Difference: 2.486 +/- 1.356 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 66 Average Difference: 0.007 +/- 0.455 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (M): N 121.418 121.418 119.666 1.752 RESID 2 (M): HA 4.407 4.407 4.842 -0.435 RESID 2 (M): CA 53.075 53.075 55.150 -2.075 RESID 2 (M): CB 30.729 30.729 34.489 -3.760 RESID 2 (M): H 8.153 8.153 7.783 0.370 RESID 3 (V): N 121.368 121.368 124.214 -2.846 RESID 3 (V): HA 4.084 4.084 3.977 0.107 RESID 3 (V): CA 59.255 59.255 63.829 -4.574 RESID 3 (V): CB 30.362 30.362 31.891 -1.529 RESID 3 (V): H 8.154 8.154 7.819 0.335 RESID 4 (K): N 126.046 126.046 128.708 -2.662 RESID 4 (K): HA 4.166 4.166 4.512 -0.346 RESID 4 (K): CA 53.906 53.906 55.937 -2.031 RESID 4 (K): CB 30.454 30.454 33.044 -2.590 RESID 4 (K): H 8.350 8.350 8.648 -0.298 RESID 5 (E): N 122.437 122.437 120.272 2.165 RESID 5 (E): HA 4.327 4.327 4.607 -0.280 RESID 5 (E): CA 53.477 53.477 56.168 -2.691 RESID 5 (E): CB 28.171 28.171 29.550 -1.379 RESID 5 (E): H 8.515 8.515 8.051 0.464 RESID 6 (T): N 114.535 114.535 116.690 -2.155 RESID 6 (T): HA 4.543 4.543 4.618 -0.075 RESID 6 (T): CA 59.305 59.305 61.010 -1.705 RESID 6 (T): CB 67.029 67.029 70.630 -3.601 RESID 6 (T): H 8.374 8.374 8.015 0.359 RESID 7 (T): N 117.101 117.101 115.533 1.568 RESID 7 (T): HA 4.544 4.544 4.130 0.414 RESID 7 (T): CA 59.246 59.246 61.153 -1.907 RESID 7 (T): CB 60.148 60.148 69.900 -9.752 RESID 7 (T): H 8.600 8.600 8.469 0.131 RESID 8 (Y): N 117.507 117.507 119.479 -1.972 RESID 8 (Y): HA 4.291 4.291 4.384 -0.093 RESID 8 (Y): CA 54.876 54.876 59.704 -4.828 RESID 8 (Y): CB 34.404 34.404 37.999 -3.595 RESID 8 (Y): H 8.270 8.270 8.735 -0.465 RESID 9 (Y): N 115.054 115.054 118.029 -2.975 RESID 9 (Y): HA 3.760 3.760 4.224 -0.464 RESID 9 (Y): CA 58.792 58.792 62.640 -3.848 RESID 9 (Y): CB 33.994 33.994 38.010 -4.016 RESID 9 (Y): H 7.026 7.026 8.207 -1.181 RESID 10 (D): N 119.619 119.619 118.971 0.648 RESID 10 (D): HA 4.387 4.387 4.727 -0.340 RESID 10 (D): CA 54.822 54.822 56.866 -2.044 RESID 10 (D): CB 38.028 38.028 40.550 -2.522 RESID 10 (D): H 7.803 7.803 7.964 -0.161 RESID 11 (V): N 119.730 119.730 120.149 -0.419 RESID 11 (V): HA 3.617 3.617 3.828 -0.211 RESID 11 (V): CA 63.106 63.106 65.877 -2.771 RESID 11 (V): CB 29.054 29.054 31.976 -2.922 RESID 11 (V): H 8.068 8.068 7.551 0.517 RESID 12 (L): N 115.420 115.420 116.683 -1.263 RESID 12 (L): HA 4.265 4.265 4.353 -0.088 RESID 12 (L): CA 51.804 51.804 54.524 -2.720 RESID 12 (L): CB 40.361 40.361 41.741 -1.380 RESID 12 (L): H 6.822 6.822 7.672 -0.850 RESID 13 (G): N 108.195 108.195 106.626 1.569 RESID 13 (G): CA 43.828 43.828 45.628 -1.800 RESID 13 (G): H 7.877 7.877 7.783 0.094 RESID 14 (V): N 110.659 110.659 117.196 -6.537 RESID 14 (V): HA 4.761 4.761 4.511 0.250 RESID 14 (V): CA 55.615 55.615 60.175 -4.560 RESID 14 (V): CB 32.437 32.437 33.168 -0.731 RESID 14 (V): H 7.802 7.802 7.558 0.244 RESID 15 (K): N 119.857 119.857 122.374 -2.517 RESID 15 (K): HA 4.484 4.484 4.379 0.105 RESID 15 (K): CA 51.224 51.224 54.565 -3.341 RESID 15 (K): CB 32.423 32.423 30.807 1.616 RESID 15 (K): H 8.325 8.325 8.568 -0.243 RESID 16 (P): HA 2.404 2.404 3.956 -1.552 RESID 16 (P): CA 60.642 60.642 63.716 -3.074 RESID 16 (P): CB 29.307 29.307 31.835 -2.528 RESID 17 (N): N 111.653 111.653 114.783 -3.130 RESID 17 (N): HA 4.514 4.514 4.655 -0.141 RESID 17 (N): CA 48.781 48.781 52.583 -3.802 RESID 17 (N): CB 34.279 34.279 38.880 -4.601 RESID 17 (N): H 7.124 7.124 7.894 -0.770 RESID 18 (A): N 122.824 122.824 122.562 0.262 RESID 18 (A): HA 4.317 4.317 4.725 -0.408 RESID 18 (A): CA 50.252 50.252 50.613 -0.361 RESID 18 (A): CB 16.680 16.680 21.125 -4.445 RESID 18 (A): H 7.639 7.639 7.028 0.611 RESID 19 (T): N 113.477 113.477 114.561 -1.084 RESID 19 (T): HA 4.481 4.481 4.594 -0.113 RESID 19 (T): CA 57.927 57.927 61.157 -3.229 RESID 19 (T): CB 68.526 68.526 70.647 -2.121 RESID 19 (T): H 8.831 8.831 8.256 0.575 RESID 20 (Q): N 119.439 119.439 120.464 -1.025 RESID 20 (Q): HA 4.012 4.012 3.969 0.043 RESID 20 (Q): CA 56.748 56.748 60.499 -3.751 RESID 20 (Q): CB 25.303 25.303 28.269 -2.966 RESID 20 (Q): H 9.015 9.015 8.912 0.103 RESID 21 (E): N 119.296 119.296 118.535 0.761 RESID 21 (E): HA 4.045 4.045 4.141 -0.096 RESID 21 (E): CA 57.062 57.062 59.233 -2.171 RESID 21 (E): CB 26.681 26.681 29.233 -2.552 RESID 21 (E): H 8.545 8.545 8.866 -0.321 RESID 22 (E): N 120.581 120.581 119.940 0.641 RESID 22 (E): HA 3.893 3.893 4.096 -0.203 RESID 22 (E): CA 56.872 56.872 59.102 -2.230 RESID 22 (E): CB 27.504 27.504 29.427 -1.923 RESID 22 (E): H 7.769 7.769 7.803 -0.034 RESID 23 (L): N 120.537 120.537 119.977 0.560 RESID 23 (L): HA 3.943 3.943 4.077 -0.134 RESID 23 (L): CA 55.901 55.901 58.652 -2.751 RESID 23 (L): CB 39.989 39.989 41.822 -1.833 RESID 23 (L): H 8.461 8.461 8.447 0.014 RESID 24 (K): N 119.064 119.064 118.518 0.546 RESID 24 (K): HA 3.985 3.985 4.128 -0.143 RESID 24 (K): CA 57.568 57.568 59.654 -2.086 RESID 24 (K): CB 30.049 30.049 31.881 -1.833 RESID 24 (K): H 8.065 8.065 7.908 0.157 RESID 25 (K): N 118.468 118.468 120.207 -1.739 RESID 25 (K): HA 3.876 3.876 3.995 -0.119 RESID 25 (K): CA 57.193 57.193 59.382 -2.189 RESID 25 (K): CB 30.344 30.344 32.316 -1.972 RESID 25 (K): H 7.987 7.987 8.048 -0.061 RESID 26 (A): N 122.161 122.161 121.718 0.443 RESID 26 (A): HA 4.099 4.099 4.102 -0.003 RESID 26 (A): CA 52.471 52.471 54.931 -2.460 RESID 26 (A): CB 16.262 16.262 18.228 -1.966 RESID 26 (A): H 7.912 7.912 8.242 -0.330 RESID 27 (Y): N 117.724 117.724 119.760 -2.036 RESID 27 (Y): HA 3.802 3.802 3.891 -0.089 RESID 27 (Y): CA 58.801 58.801 62.019 -3.218 RESID 27 (Y): CB 36.304 36.304 38.128 -1.824 RESID 27 (Y): H 8.380 8.380 8.458 -0.078 RESID 28 (R): N 117.279 117.279 118.276 -0.997 RESID 28 (R): HA 3.474 3.474 3.788 -0.314 RESID 28 (R): CA 56.617 56.617 60.083 -3.466 RESID 28 (R): CB 27.058 27.058 30.116 -3.058 RESID 28 (R): H 8.241 8.241 8.210 0.031 RESID 29 (K): N 117.208 117.208 116.231 0.977 RESID 29 (K): HA 3.899 3.899 4.022 -0.123 RESID 29 (K): CA 56.736 56.736 58.269 -1.533 RESID 29 (K): CB 29.937 29.937 31.501 -1.564 RESID 29 (K): H 7.435 7.435 7.705 -0.270 RESID 30 (L): N 119.982 119.982 117.631 2.351 RESID 30 (L): HA 4.000 4.000 4.279 -0.279 RESID 30 (L): CA 54.748 54.748 55.487 -0.739 RESID 30 (L): CB 39.846 39.846 43.245 -3.399 RESID 30 (L): H 7.693 7.693 7.314 0.379 RESID 31 (A): N 122.483 122.483 123.571 -1.088 RESID 31 (A): HA 3.821 3.821 3.066 0.755 RESID 31 (A): CA 52.359 52.359 55.089 -2.730 RESID 31 (A): CB 14.583 14.583 18.019 -3.436 RESID 31 (A): H 8.858 8.858 8.078 0.780 RESID 32 (L): N 115.222 115.222 115.511 -0.289 RESID 32 (L): HA 3.980 3.980 3.964 0.016 RESID 32 (L): CA 54.233 54.233 56.509 -2.276 RESID 32 (L): CB 39.599 39.599 41.788 -2.189 RESID 32 (L): H 7.094 7.094 7.712 -0.618 RESID 33 (K): N 116.981 116.981 120.828 -3.847 RESID 33 (K): HA 3.900 3.900 3.841 0.059 RESID 33 (K): CA 55.142 55.142 58.486 -3.344 RESID 33 (K): CB 30.916 30.916 31.910 -0.994 RESID 33 (K): H 7.060 7.060 7.016 0.044 RESID 34 (Y): N 114.312 114.312 113.459 0.853 RESID 34 (Y): HA 4.612 4.612 4.434 0.178 RESID 34 (Y): CA 54.242 54.242 57.675 -3.433 RESID 34 (Y): CB 37.084 37.084 36.856 0.228 RESID 34 (Y): H 7.597 7.597 7.503 0.094 RESID 35 (H): N 120.482 120.482 121.649 -1.167 RESID 35 (H): HA 3.885 3.885 4.665 -0.780 RESID 35 (H): CA 52.948 52.948 57.070 -4.122 RESID 35 (H): CB 27.909 27.909 31.914 -4.005 RESID 35 (H): H 7.975 7.975 7.052 0.923 RESID 36 (P): HA 4.117 4.117 4.457 -0.340 RESID 36 (P): CA 61.891 61.891 64.947 -3.056 RESID 36 (P): CB 29.520 29.520 32.231 -2.711 RESID 37 (D): N 118.527 118.527 119.427 -0.900 RESID 37 (D): HA 4.348 4.348 4.495 -0.147 RESID 37 (D): CA 53.106 53.106 56.738 -3.632 RESID 37 (D): CB 37.719 37.719 41.024 -3.305 RESID 37 (D): H 9.770 9.770 8.540 1.230 RESID 38 (K): N 117.586 117.586 115.586 2.000 RESID 38 (K): HA 4.283 4.283 4.534 -0.251 RESID 38 (K): CA 53.226 53.226 55.916 -2.690 RESID 38 (K): CB 31.080 31.080 34.431 -3.351 RESID 38 (K): H 7.791 7.791 7.618 0.173 RESID 39 (N): N 116.510 116.510 118.774 -2.264 RESID 39 (N): HA 5.010 5.010 5.113 -0.103 RESID 39 (N): CA 47.845 47.845 50.925 -3.079 RESID 39 (N): CB 36.745 36.745 38.671 -1.926 RESID 39 (N): H 7.916 7.916 7.649 0.267 RESID 40 (P): HA 4.426 4.426 4.431 -0.005 RESID 40 (P): CA 61.798 61.798 65.286 -3.488 RESID 40 (P): CB 29.565 29.565 31.958 -2.393 RESID 41 (N): N 115.783 115.783 114.696 1.087 RESID 41 (N): HA 4.729 4.729 4.499 0.230 RESID 41 (N): CA 52.062 52.062 54.679 -2.617 RESID 41 (N): CB 36.392 36.392 37.561 -1.169 RESID 41 (N): H 8.391 8.391 8.832 -0.441 RESID 42 (E): N 119.335 119.335 117.428 1.907 RESID 42 (E): HA 4.698 4.698 4.571 0.127 RESID 42 (E): CA 53.495 53.495 55.529 -2.034 RESID 42 (E): CB 26.836 26.836 30.730 -3.893 RESID 42 (E): H 7.580 7.580 8.039 -0.459 RESID 43 (G): N 107.551 107.551 109.208 -1.657 RESID 43 (G): CA 45.288 45.288 47.203 -1.915 RESID 43 (G): H 8.109 8.109 8.187 -0.078 RESID 44 (E): N 121.709 121.709 119.889 1.820 RESID 44 (E): HA 4.051 4.051 4.218 -0.167 RESID 44 (E): CA 56.566 56.566 58.327 -1.761 RESID 44 (E): CB 26.360 26.360 29.205 -2.845 RESID 44 (E): H 8.443 8.443 8.504 -0.061 RESID 45 (K): N 120.647 120.647 121.206 -0.559 RESID 45 (K): HA 3.914 3.914 3.985 -0.071 RESID 45 (K): CA 55.930 55.930 58.930 -3.000 RESID 45 (K): CB 29.047 29.047 31.949 -2.902 RESID 45 (K): H 7.839 7.839 7.788 0.051 RESID 46 (F): N 118.569 118.569 119.019 -0.450 RESID 46 (F): HA 3.994 3.994 4.137 -0.143 RESID 46 (F): CA 59.107 59.107 59.599 -0.492 RESID 46 (F): CB 36.084 36.084 38.748 -2.664 RESID 46 (F): H 8.346 8.346 7.740 0.606 RESID 47 (K): N 120.958 120.958 118.391 2.567 RESID 47 (K): HA 3.811 3.811 3.963 -0.152 RESID 47 (K): CA 57.143 57.143 59.506 -2.363 RESID 47 (K): CB 29.440 29.440 32.179 -2.739 RESID 47 (K): H 8.091 8.091 7.885 0.206 RESID 48 (Q): N 118.516 118.516 118.165 0.351 RESID 48 (Q): HA 3.986 3.986 4.114 -0.128 RESID 48 (Q): CA 56.373 56.373 59.245 -2.872 RESID 48 (Q): CB 25.927 25.927 28.756 -2.829 RESID 48 (Q): H 7.596 7.596 7.660 -0.064 RESID 49 (I): N 118.711 118.711 120.642 -1.931 RESID 49 (I): HA 3.528 3.528 3.713 -0.185 RESID 49 (I): CA 62.328 62.328 65.478 -3.150 RESID 49 (I): CB 35.884 35.884 37.429 -1.545 RESID 49 (I): H 7.939 7.939 7.470 0.469 RESID 50 (S): N 116.047 116.047 115.635 0.412 RESID 50 (S): HA 3.922 3.922 4.204 -0.282 RESID 50 (S): CA 59.491 59.491 62.300 -2.809 RESID 50 (S): CB 59.808 59.808 62.995 -3.188 RESID 50 (S): H 8.020 8.020 8.197 -0.177 RESID 51 (Q): N 122.129 122.129 120.516 1.613 RESID 51 (Q): HA 3.777 3.777 3.995 -0.218 RESID 51 (Q): CA 55.978 55.978 58.803 -2.825 RESID 51 (Q): CB 25.891 25.891 28.704 -2.813 RESID 51 (Q): H 7.923 7.923 7.841 0.082 RESID 52 (A): N 119.308 119.308 121.522 -2.214 RESID 52 (A): HA 2.614 2.614 3.558 -0.944 RESID 52 (A): CA 51.441 51.441 54.520 -3.079 RESID 52 (A): CB 15.853 15.853 18.371 -2.518 RESID 52 (A): H 7.321 7.321 7.886 -0.565 RESID 53 (Y): N 115.555 115.555 120.218 -4.663 RESID 53 (Y): HA 3.610 3.610 4.012 -0.402 RESID 53 (Y): CA 59.020 59.020 60.658 -1.639 RESID 53 (Y): CB 36.715 36.715 38.604 -1.889 RESID 53 (Y): H 7.986 7.986 8.659 -0.673 RESID 54 (E): N 121.368 121.368 120.526 0.842 RESID 54 (E): HA 3.324 3.324 3.722 -0.398 RESID 54 (E): CA 56.871 56.871 60.107 -3.236 RESID 54 (E): CB 26.479 26.479 29.162 -2.683 RESID 54 (E): H 8.151 8.151 8.199 -0.048 RESID 55 (V): N 115.901 115.901 119.248 -3.347 RESID 55 (V): HA 3.358 3.358 3.499 -0.141 RESID 55 (V): CA 63.088 63.088 65.187 -2.099 RESID 55 (V): CB 29.367 29.367 31.354 -1.987 RESID 55 (V): H 6.804 6.804 7.320 -0.516 RESID 56 (L): N 111.319 111.319 113.971 -2.652 RESID 56 (L): HA 3.551 3.551 3.949 -0.398 RESID 56 (L): CA 53.895 53.895 55.238 -1.343 RESID 56 (L): CB 40.086 40.086 41.306 -1.220 RESID 56 (L): H 7.419 7.419 6.991 0.428 RESID 57 (S): N 108.463 108.463 112.523 -4.060 RESID 57 (S): HA 4.028 4.028 4.100 -0.072 RESID 57 (S): CA 56.549 56.549 59.873 -3.324 RESID 57 (S): CB 60.356 60.356 63.984 -3.628 RESID 57 (S): H 7.688 7.688 7.338 0.350 RESID 58 (D): N 124.374 124.374 121.396 2.978 RESID 58 (D): HA 4.650 4.650 4.647 0.003 RESID 58 (D): CA 49.698 49.698 53.447 -3.749 RESID 58 (D): CB 40.799 40.799 42.750 -1.951 RESID 58 (D): H 6.864 6.864 7.291 -0.427 RESID 59 (A): N 127.320 127.320 128.335 -1.015 RESID 59 (A): HA 3.832 3.832 4.006 -0.174 RESID 59 (A): CA 53.276 53.276 55.745 -2.469 RESID 59 (A): CB 16.084 16.084 18.825 -2.741 RESID 59 (A): H 8.701 8.701 8.741 -0.040 RESID 60 (K): N 117.035 117.035 118.847 -1.812 RESID 60 (K): HA 4.153 4.153 4.215 -0.062 RESID 60 (K): CA 55.928 55.928 59.053 -3.124 RESID 60 (K): CB 29.180 29.180 31.658 -2.478 RESID 60 (K): H 7.929 7.929 8.565 -0.636 RESID 61 (K): N 121.368 121.368 118.621 2.747 RESID 61 (K): HA 3.940 3.940 4.036 -0.096 RESID 61 (K): CA 57.395 57.395 59.559 -2.164 RESID 61 (K): CB 30.091 30.091 31.991 -1.900 RESID 61 (K): H 8.199 8.199 7.950 0.249 RESID 62 (R): N 122.685 122.685 120.352 2.333 RESID 62 (R): HA 3.654 3.654 4.008 -0.354 RESID 62 (R): CA 57.517 57.517 59.355 -1.837 RESID 62 (R): CB 27.137 27.137 30.104 -2.967 RESID 62 (R): H 9.319 9.319 8.005 1.314 RESID 63 (E): N 118.399 118.399 118.493 -0.094 RESID 63 (E): HA 4.081 4.081 4.068 0.013 RESID 63 (E): CA 56.801 56.801 59.226 -2.425 RESID 63 (E): CB 27.009 27.009 29.415 -2.405 RESID 63 (E): H 7.560 7.560 8.471 -0.911 RESID 64 (L): N 118.074 118.074 119.695 -1.621 RESID 64 (L): HA 3.991 3.991 4.103 -0.112 RESID 64 (L): CA 55.055 55.055 57.251 -2.196 RESID 64 (L): CB 39.225 39.225 41.886 -2.661 RESID 64 (L): H 7.415 7.415 7.590 -0.175 RESID 65 (Y): N 122.761 122.761 120.246 2.515 RESID 65 (Y): HA 4.079 4.079 4.090 -0.011 RESID 65 (Y): CA 58.905 58.905 61.121 -2.216 RESID 65 (Y): CB 36.148 36.148 38.125 -1.977 RESID 65 (Y): H 8.382 8.382 7.980 0.402 RESID 66 (D): N 120.746 120.746 120.353 0.393 RESID 66 (D): HA 4.412 4.412 4.241 0.171 RESID 66 (D): CA 53.927 53.927 56.854 -2.927 RESID 66 (D): CB 37.777 37.777 40.935 -3.158 RESID 66 (D): H 9.010 9.010 8.562 0.448 RESID 67 (K): N 117.724 117.724 116.555 1.169 RESID 67 (K): HA 4.198 4.198 4.439 -0.241 RESID 67 (K): CA 54.612 54.612 55.812 -1.200 RESID 67 (K): CB 30.362 30.362 32.890 -2.528 RESID 67 (K): H 7.640 7.640 7.581 0.059 RESID 68 (G): N 107.203 107.203 109.666 -2.463 RESID 68 (G): CA 43.056 43.056 45.143 -2.087 RESID 68 (G): H 7.733 7.733 7.537 0.196 RESID 69 (G): N 108.442 108.442 109.156 -0.714 RESID 69 (G): CA 42.278 42.278 45.721 -3.443 RESID 69 (G): H 8.229 8.229 8.826 -0.597 RESID 70 (E): N 120.450 120.450 117.008 3.442 RESID 70 (E): HA 4.209 4.209 4.479 -0.270 RESID 70 (E): CA 53.932 53.932 56.128 -2.196 RESID 70 (E): CB 27.803 27.803 29.791 -1.988 RESID 70 (E): H 8.100 8.100 8.277 -0.177 N HA C CA CB H RESID 3 (V): -2.846 0.107 ----- -4.574 -1.529 0.335 RESID 4 (K): -2.662 -0.346 ----- -2.031 -2.590 -0.298 RESID 5 (E): 2.165 -0.280 ----- -2.691 -1.379 0.464 RESID 6 (T): -2.155 -0.075 ----- -1.705 -3.601 0.359 RESID 7 (T): 1.568 0.414 ----- -1.907 -9.752 0.131 RESID 8 (Y): -1.972 -0.093 ----- -4.828 -3.595 -0.465 RESID 9 (Y): -2.975 -0.464 ----- -3.848 -4.016 -1.181 RESID 10 (D): 0.648 -0.340 ----- -2.044 -2.522 -0.161 RESID 11 (V): -0.419 -0.211 ----- -2.771 -2.922 0.517 RESID 12 (L): -1.263 -0.088 ----- -2.720 -1.380 -0.850 RESID 13 (G): 1.569 ----- ----- -1.800 ----- 0.094 RESID 14 (V): -6.537 0.250 ----- -4.560 -0.731 0.244 RESID 15 (K): -2.517 0.105 ----- -3.341 1.616 -0.243 RESID 16 (P): ----- -1.552 ----- -3.074 -2.528 ----- RESID 17 (N): -3.130 -0.141 ----- -3.802 -4.601 -0.770 RESID 18 (A): 0.262 -0.408 ----- -0.361 -4.445 0.611 RESID 19 (T): -1.084 -0.113 ----- -3.229 -2.121 0.575 RESID 20 (Q): -1.025 0.043 ----- -3.751 -2.966 0.103 RESID 21 (E): 0.761 -0.096 ----- -2.171 -2.552 -0.321 RESID 22 (E): 0.641 -0.203 ----- -2.230 -1.923 -0.034 RESID 23 (L): 0.560 -0.134 ----- -2.751 -1.833 0.014 RESID 24 (K): 0.546 -0.143 ----- -2.086 -1.833 0.157 RESID 25 (K): -1.739 -0.119 ----- -2.189 -1.972 -0.061 RESID 26 (A): 0.443 -0.003 ----- -2.460 -1.966 -0.330 RESID 27 (Y): -2.036 -0.089 ----- -3.218 -1.824 -0.078 RESID 28 (R): -0.997 -0.314 ----- -3.466 -3.058 0.031 RESID 29 (K): 0.977 -0.123 ----- -1.533 -1.564 -0.270 RESID 30 (L): 2.351 -0.279 ----- -0.739 -3.399 0.379 RESID 31 (A): -1.088 0.755 ----- -2.730 -3.436 0.780 RESID 32 (L): -0.289 0.016 ----- -2.276 -2.189 -0.618 RESID 33 (K): -3.847 0.059 ----- -3.344 -0.994 0.044 RESID 34 (Y): 0.853 0.178 ----- -3.433 0.228 0.094 RESID 35 (H): -1.167 -0.780 ----- -4.122 -4.005 0.923 RESID 36 (P): ----- -0.340 ----- -3.056 -2.711 ----- RESID 37 (D): -0.900 -0.147 ----- -3.632 -3.305 1.230 RESID 38 (K): 2.000 -0.251 ----- -2.690 -3.351 0.173 RESID 39 (N): -2.264 -0.103 ----- -3.079 -1.926 0.267 RESID 40 (P): ----- -0.005 ----- -3.488 -2.393 ----- RESID 41 (N): 1.087 0.230 ----- -2.617 -1.169 -0.441 RESID 42 (E): 1.907 0.127 ----- -2.034 -3.893 -0.459 RESID 43 (G): -1.657 ----- ----- -1.915 ----- -0.078 RESID 44 (E): 1.820 -0.167 ----- -1.761 -2.845 -0.061 RESID 45 (K): -0.559 -0.071 ----- -3.000 -2.902 0.051 RESID 46 (F): -0.450 -0.143 ----- -0.492 -2.664 0.606 RESID 47 (K): 2.567 -0.152 ----- -2.363 -2.739 0.206 RESID 48 (Q): 0.351 -0.128 ----- -2.872 -2.829 -0.064 RESID 49 (I): -1.931 -0.185 ----- -3.150 -1.545 0.469 RESID 50 (S): 0.412 -0.282 ----- -2.809 -3.188 -0.177 RESID 51 (Q): 1.613 -0.218 ----- -2.825 -2.813 0.082 RESID 52 (A): -2.214 -0.944 ----- -3.079 -2.518 -0.565 RESID 53 (Y): -4.663 -0.402 ----- -1.639 -1.889 -0.673 RESID 54 (E): 0.842 -0.398 ----- -3.236 -2.683 -0.048 RESID 55 (V): -3.347 -0.141 ----- -2.099 -1.987 -0.516 RESID 56 (L): -2.652 -0.398 ----- -1.343 -1.220 0.428 RESID 57 (S): -4.060 -0.072 ----- -3.324 -3.628 0.350 RESID 58 (D): 2.978 0.003 ----- -3.749 -1.951 -0.427 RESID 59 (A): -1.015 -0.174 ----- -2.469 -2.741 -0.040 RESID 60 (K): -1.812 -0.062 ----- -3.124 -2.478 -0.636 RESID 61 (K): 2.747 -0.096 ----- -2.164 -1.900 0.249 RESID 62 (R): 2.333 -0.354 ----- -1.837 -2.967 1.314 RESID 63 (E): -0.094 0.013 ----- -2.425 -2.405 -0.911 RESID 64 (L): -1.621 -0.112 ----- -2.196 -2.661 -0.175 RESID 65 (Y): 2.515 -0.011 ----- -2.216 -1.977 0.402 RESID 66 (D): 0.393 0.171 ----- -2.927 -3.158 0.448 RESID 67 (K): 1.169 -0.241 ----- -1.200 -2.528 0.059 RESID 68 (G): -2.463 ----- ----- -2.087 ----- 0.196 RESID 69 (G): -0.714 ----- ----- -3.443 ----- -0.597 RESID 70 (E): 3.442 -0.270 ----- -2.196 -1.988 -0.177 DATA CS_STAT_INFO N RMS: 2.114 ppm Count: 66 Average Difference: 0.438 +/- 2.084 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 65 Average Difference: 0.157 +/- 0.302 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: 2.790 ppm Count: 69 Average Difference: 2.643 +/- 0.899 ppm DATA CS_STAT_INFO CB RMS: 2.897 ppm Count: 65 Average Difference: 2.555 +/- 1.376 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 66 Average Difference: -0.016 +/- 0.483 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (M): N 121.418 121.418 120.069 1.349 RESID 2 (M): HA 4.407 4.407 4.855 -0.448 RESID 2 (M): CA 53.075 53.075 55.358 -2.283 RESID 2 (M): CB 30.729 30.729 34.450 -3.721 RESID 2 (M): H 8.153 8.153 8.175 -0.022 RESID 3 (V): N 121.368 121.368 125.892 -4.524 RESID 3 (V): HA 4.084 4.084 4.060 0.024 RESID 3 (V): CA 59.255 59.255 63.201 -3.946 RESID 3 (V): CB 30.362 30.362 31.585 -1.224 RESID 3 (V): H 8.154 8.154 8.046 0.108 RESID 4 (K): N 126.046 126.046 125.980 0.066 RESID 4 (K): HA 4.166 4.166 4.483 -0.317 RESID 4 (K): CA 53.906 53.906 56.155 -2.249 RESID 4 (K): CB 30.454 30.454 33.194 -2.740 RESID 4 (K): H 8.350 8.350 8.407 -0.057 RESID 5 (E): N 122.437 122.437 120.658 1.779 RESID 5 (E): HA 4.327 4.327 4.534 -0.206 RESID 5 (E): CA 53.477 53.477 56.029 -2.551 RESID 5 (E): CB 28.171 28.171 29.492 -1.321 RESID 5 (E): H 8.515 8.515 8.056 0.459 RESID 6 (T): N 114.535 114.535 117.048 -2.513 RESID 6 (T): HA 4.543 4.543 4.471 0.072 RESID 6 (T): CA 59.305 59.305 61.471 -2.167 RESID 6 (T): CB 67.029 67.029 70.548 -3.519 RESID 6 (T): H 8.374 8.374 8.157 0.217 RESID 7 (T): N 117.101 117.101 116.884 0.217 RESID 7 (T): HA 4.544 4.544 4.165 0.379 RESID 7 (T): CA 59.246 59.246 60.723 -1.477 RESID 7 (T): CB 60.148 60.148 70.240 -10.092 RESID 7 (T): H 8.600 8.600 8.179 0.421 RESID 8 (Y): N 117.507 117.507 120.913 -3.406 RESID 8 (Y): HA 4.291 4.291 4.157 0.134 RESID 8 (Y): CA 54.876 54.876 59.474 -4.598 RESID 8 (Y): CB 34.404 34.404 37.395 -2.991 RESID 8 (Y): H 8.270 8.270 8.497 -0.227 RESID 9 (Y): N 115.054 115.054 118.322 -3.268 RESID 9 (Y): HA 3.760 3.760 4.189 -0.429 RESID 9 (Y): CA 58.792 58.792 61.054 -2.262 RESID 9 (Y): CB 33.994 33.994 37.479 -3.485 RESID 9 (Y): H 7.026 7.026 7.718 -0.692 RESID 10 (D): N 119.619 119.619 118.664 0.955 RESID 10 (D): HA 4.387 4.387 4.612 -0.225 RESID 10 (D): CA 54.822 54.822 57.198 -2.376 RESID 10 (D): CB 38.028 38.028 40.843 -2.815 RESID 10 (D): H 7.803 7.803 8.406 -0.603 RESID 11 (V): N 119.730 119.730 119.946 -0.216 RESID 11 (V): HA 3.617 3.617 3.811 -0.194 RESID 11 (V): CA 63.106 63.106 65.481 -2.375 RESID 11 (V): CB 29.054 29.054 32.113 -3.059 RESID 11 (V): H 8.068 8.068 8.012 0.056 RESID 12 (L): N 115.420 115.420 117.149 -1.729 RESID 12 (L): HA 4.265 4.265 4.436 -0.171 RESID 12 (L): CA 51.804 51.804 54.384 -2.580 RESID 12 (L): CB 40.361 40.361 41.716 -1.355 RESID 12 (L): H 6.822 6.822 7.490 -0.668 RESID 13 (G): N 108.195 108.195 107.701 0.494 RESID 13 (G): CA 43.828 43.828 45.835 -2.007 RESID 13 (G): H 7.877 7.877 7.852 0.025 RESID 14 (V): N 110.659 110.659 119.503 -8.844 RESID 14 (V): HA 4.761 4.761 4.499 0.262 RESID 14 (V): CA 55.615 55.615 59.852 -4.237 RESID 14 (V): CB 32.437 32.437 35.254 -2.817 RESID 14 (V): H 7.802 7.802 7.392 0.410 RESID 15 (K): N 119.857 119.857 126.077 -6.220 RESID 15 (K): HA 4.484 4.484 4.542 -0.058 RESID 15 (K): CA 51.224 51.224 54.139 -2.915 RESID 15 (K): CB 32.423 32.423 30.868 1.555 RESID 15 (K): H 8.325 8.325 8.465 -0.140 RESID 16 (P): HA 2.404 2.404 3.621 -1.217 RESID 16 (P): CA 60.642 60.642 64.283 -3.641 RESID 16 (P): CB 29.307 29.307 31.919 -2.612 RESID 17 (N): N 111.653 111.653 118.212 -6.559 RESID 17 (N): HA 4.514 4.514 4.604 -0.090 RESID 17 (N): CA 48.781 48.781 52.223 -3.442 RESID 17 (N): CB 34.279 34.279 36.502 -2.223 RESID 17 (N): H 7.124 7.124 8.691 -1.567 RESID 18 (A): N 122.824 122.824 121.837 0.987 RESID 18 (A): HA 4.317 4.317 4.662 -0.345 RESID 18 (A): CA 50.252 50.252 50.708 -0.456 RESID 18 (A): CB 16.680 16.680 20.859 -4.179 RESID 18 (A): H 7.639 7.639 7.361 0.278 RESID 19 (T): N 113.477 113.477 112.763 0.714 RESID 19 (T): HA 4.481 4.481 4.630 -0.149 RESID 19 (T): CA 57.927 57.927 59.699 -1.772 RESID 19 (T): CB 68.526 68.526 70.850 -2.324 RESID 19 (T): H 8.831 8.831 8.017 0.814 RESID 20 (Q): N 119.439 119.439 120.928 -1.489 RESID 20 (Q): HA 4.012 4.012 4.035 -0.023 RESID 20 (Q): CA 56.748 56.748 59.859 -3.111 RESID 20 (Q): CB 25.303 25.303 28.339 -3.036 RESID 20 (Q): H 9.015 9.015 8.920 0.095 RESID 21 (E): N 119.296 119.296 118.331 0.965 RESID 21 (E): HA 4.045 4.045 4.071 -0.026 RESID 21 (E): CA 57.062 57.062 59.788 -2.726 RESID 21 (E): CB 26.681 26.681 29.185 -2.504 RESID 21 (E): H 8.545 8.545 8.959 -0.414 RESID 22 (E): N 120.581 120.581 120.198 0.383 RESID 22 (E): HA 3.893 3.893 4.150 -0.257 RESID 22 (E): CA 56.872 56.872 58.890 -2.018 RESID 22 (E): CB 27.504 27.504 29.237 -1.733 RESID 22 (E): H 7.769 7.769 7.663 0.106 RESID 23 (L): N 120.537 120.537 120.543 -0.006 RESID 23 (L): HA 3.943 3.943 4.169 -0.226 RESID 23 (L): CA 55.901 55.901 58.591 -2.690 RESID 23 (L): CB 39.989 39.989 41.201 -1.212 RESID 23 (L): H 8.461 8.461 8.454 0.007 RESID 24 (K): N 119.064 119.064 118.208 0.856 RESID 24 (K): HA 3.985 3.985 4.067 -0.082 RESID 24 (K): CA 57.568 57.568 59.623 -2.055 RESID 24 (K): CB 30.049 30.049 31.980 -1.931 RESID 24 (K): H 8.065 8.065 8.084 -0.019 RESID 25 (K): N 118.468 118.468 119.937 -1.469 RESID 25 (K): HA 3.876 3.876 4.045 -0.169 RESID 25 (K): CA 57.193 57.193 59.525 -2.332 RESID 25 (K): CB 30.344 30.344 32.292 -1.948 RESID 25 (K): H 7.987 7.987 8.208 -0.221 RESID 26 (A): N 122.161 122.161 121.557 0.604 RESID 26 (A): HA 4.099 4.099 4.154 -0.055 RESID 26 (A): CA 52.471 52.471 54.719 -2.248 RESID 26 (A): CB 16.262 16.262 18.569 -2.307 RESID 26 (A): H 7.912 7.912 8.329 -0.417 RESID 27 (Y): N 117.724 117.724 120.337 -2.613 RESID 27 (Y): HA 3.802 3.802 4.111 -0.309 RESID 27 (Y): CA 58.801 58.801 61.789 -2.988 RESID 27 (Y): CB 36.304 36.304 38.486 -2.182 RESID 27 (Y): H 8.380 8.380 8.497 -0.117 RESID 28 (R): N 117.279 117.279 118.474 -1.195 RESID 28 (R): HA 3.474 3.474 3.771 -0.297 RESID 28 (R): CA 56.617 56.617 60.129 -3.512 RESID 28 (R): CB 27.058 27.058 30.119 -3.061 RESID 28 (R): H 8.241 8.241 8.522 -0.281 RESID 29 (K): N 117.208 117.208 118.929 -1.721 RESID 29 (K): HA 3.899 3.899 4.035 -0.136 RESID 29 (K): CA 56.736 56.736 58.916 -2.180 RESID 29 (K): CB 29.937 29.937 31.944 -2.007 RESID 29 (K): H 7.435 7.435 7.644 -0.209 RESID 30 (L): N 119.982 119.982 118.680 1.302 RESID 30 (L): HA 4.000 4.000 4.252 -0.252 RESID 30 (L): CA 54.748 54.748 55.999 -1.251 RESID 30 (L): CB 39.846 39.846 42.524 -2.678 RESID 30 (L): H 7.693 7.693 7.526 0.167 RESID 31 (A): N 122.483 122.483 122.718 -0.235 RESID 31 (A): HA 3.821 3.821 3.692 0.129 RESID 31 (A): CA 52.359 52.359 54.844 -2.485 RESID 31 (A): CB 14.583 14.583 18.401 -3.818 RESID 31 (A): H 8.858 8.858 8.062 0.796 RESID 32 (L): N 115.222 115.222 116.842 -1.620 RESID 32 (L): HA 3.980 3.980 3.905 0.075 RESID 32 (L): CA 54.233 54.233 56.658 -2.425 RESID 32 (L): CB 39.599 39.599 41.967 -2.368 RESID 32 (L): H 7.094 7.094 7.771 -0.677 RESID 33 (K): N 116.981 116.981 119.436 -2.455 RESID 33 (K): HA 3.900 3.900 3.945 -0.045 RESID 33 (K): CA 55.142 55.142 58.592 -3.450 RESID 33 (K): CB 30.916 30.916 32.837 -1.921 RESID 33 (K): H 7.060 7.060 7.428 -0.368 RESID 34 (Y): N 114.312 114.312 116.997 -2.685 RESID 34 (Y): HA 4.612 4.612 4.334 0.278 RESID 34 (Y): CA 54.242 54.242 57.658 -3.416 RESID 34 (Y): CB 37.084 37.084 36.408 0.675 RESID 34 (Y): H 7.597 7.597 7.907 -0.310 RESID 35 (H): N 120.482 120.482 121.365 -0.883 RESID 35 (H): HA 3.885 3.885 4.354 -0.469 RESID 35 (H): CA 52.948 52.948 55.714 -2.766 RESID 35 (H): CB 27.909 27.909 31.485 -3.576 RESID 35 (H): H 7.975 7.975 7.321 0.654 RESID 36 (P): HA 4.117 4.117 4.366 -0.249 RESID 36 (P): CA 61.891 61.891 65.291 -3.400 RESID 36 (P): CB 29.520 29.520 32.012 -2.492 RESID 37 (D): N 118.527 118.527 117.788 0.739 RESID 37 (D): HA 4.348 4.348 4.455 -0.107 RESID 37 (D): CA 53.106 53.106 56.657 -3.550 RESID 37 (D): CB 37.719 37.719 40.954 -3.235 RESID 37 (D): H 9.770 9.770 8.706 1.064 RESID 38 (K): N 117.586 117.586 116.137 1.449 RESID 38 (K): HA 4.283 4.283 4.470 -0.187 RESID 38 (K): CA 53.226 53.226 55.815 -2.589 RESID 38 (K): CB 31.080 31.080 34.597 -3.518 RESID 38 (K): H 7.791 7.791 7.567 0.224 RESID 39 (N): N 116.510 116.510 118.192 -1.682 RESID 39 (N): HA 5.010 5.010 5.224 -0.214 RESID 39 (N): CA 47.845 47.845 51.105 -3.260 RESID 39 (N): CB 36.745 36.745 39.543 -2.798 RESID 39 (N): H 7.916 7.916 7.933 -0.017 RESID 40 (P): HA 4.426 4.426 4.359 0.067 RESID 40 (P): CA 61.798 61.798 65.088 -3.290 RESID 40 (P): CB 29.565 29.565 32.016 -2.451 RESID 41 (N): N 115.783 115.783 116.884 -1.101 RESID 41 (N): HA 4.729 4.729 4.605 0.124 RESID 41 (N): CA 52.062 52.062 55.506 -3.444 RESID 41 (N): CB 36.392 36.392 37.697 -1.305 RESID 41 (N): H 8.391 8.391 8.802 -0.411 RESID 42 (E): N 119.335 119.335 117.618 1.717 RESID 42 (E): HA 4.698 4.698 4.599 0.099 RESID 42 (E): CA 53.495 53.495 56.046 -2.551 RESID 42 (E): CB 26.836 26.836 30.480 -3.644 RESID 42 (E): H 7.580 7.580 8.142 -0.562 RESID 43 (G): N 107.551 107.551 109.002 -1.451 RESID 43 (G): CA 45.288 45.288 47.060 -1.772 RESID 43 (G): H 8.109 8.109 8.073 0.036 RESID 44 (E): N 121.709 121.709 120.392 1.317 RESID 44 (E): HA 4.051 4.051 4.172 -0.121 RESID 44 (E): CA 56.566 56.566 58.609 -2.043 RESID 44 (E): CB 26.360 26.360 29.497 -3.137 RESID 44 (E): H 8.443 8.443 8.648 -0.205 RESID 45 (K): N 120.647 120.647 120.770 -0.123 RESID 45 (K): HA 3.914 3.914 3.948 -0.034 RESID 45 (K): CA 55.930 55.930 58.882 -2.952 RESID 45 (K): CB 29.047 29.047 31.924 -2.877 RESID 45 (K): H 7.839 7.839 7.624 0.215 RESID 46 (F): N 118.569 118.569 119.450 -0.881 RESID 46 (F): HA 3.994 3.994 4.133 -0.139 RESID 46 (F): CA 59.107 59.107 58.501 0.606 RESID 46 (F): CB 36.084 36.084 38.663 -2.579 RESID 46 (F): H 8.346 8.346 7.815 0.531 RESID 47 (K): N 120.958 120.958 119.926 1.032 RESID 47 (K): HA 3.811 3.811 3.898 -0.087 RESID 47 (K): CA 57.143 57.143 59.793 -2.650 RESID 47 (K): CB 29.440 29.440 32.231 -2.791 RESID 47 (K): H 8.091 8.091 7.939 0.152 RESID 48 (Q): N 118.516 118.516 117.113 1.403 RESID 48 (Q): HA 3.986 3.986 4.109 -0.123 RESID 48 (Q): CA 56.373 56.373 59.150 -2.777 RESID 48 (Q): CB 25.927 25.927 28.637 -2.710 RESID 48 (Q): H 7.596 7.596 7.809 -0.213 RESID 49 (I): N 118.711 118.711 119.609 -0.898 RESID 49 (I): HA 3.528 3.528 3.780 -0.252 RESID 49 (I): CA 62.328 62.328 65.344 -3.016 RESID 49 (I): CB 35.884 35.884 37.618 -1.734 RESID 49 (I): H 7.939 7.939 7.714 0.225 RESID 50 (S): N 116.047 116.047 116.499 -0.452 RESID 50 (S): HA 3.922 3.922 4.118 -0.196 RESID 50 (S): CA 59.491 59.491 61.906 -2.415 RESID 50 (S): CB 59.808 59.808 62.522 -2.714 RESID 50 (S): H 8.020 8.020 8.283 -0.263 RESID 51 (Q): N 122.129 122.129 123.323 -1.194 RESID 51 (Q): HA 3.777 3.777 3.877 -0.100 RESID 51 (Q): CA 55.978 55.978 59.210 -3.232 RESID 51 (Q): CB 25.891 25.891 28.558 -2.667 RESID 51 (Q): H 7.923 7.923 8.432 -0.509 RESID 52 (A): N 119.308 119.308 120.686 -1.378 RESID 52 (A): HA 2.614 2.614 3.446 -0.832 RESID 52 (A): CA 51.441 51.441 54.490 -3.049 RESID 52 (A): CB 15.853 15.853 18.287 -2.433 RESID 52 (A): H 7.321 7.321 7.853 -0.532 RESID 53 (Y): N 115.555 115.555 119.799 -4.244 RESID 53 (Y): HA 3.610 3.610 3.987 -0.377 RESID 53 (Y): CA 59.020 59.020 61.138 -2.118 RESID 53 (Y): CB 36.715 36.715 38.685 -1.970 RESID 53 (Y): H 7.986 7.986 8.120 -0.134 RESID 54 (E): N 121.368 121.368 119.005 2.363 RESID 54 (E): HA 3.324 3.324 3.876 -0.552 RESID 54 (E): CA 56.871 56.871 59.328 -2.457 RESID 54 (E): CB 26.479 26.479 29.332 -2.853 RESID 54 (E): H 8.151 8.151 7.845 0.306 RESID 55 (V): N 115.901 115.901 119.335 -3.434 RESID 55 (V): HA 3.358 3.358 3.611 -0.253 RESID 55 (V): CA 63.088 63.088 65.867 -2.779 RESID 55 (V): CB 29.367 29.367 31.200 -1.833 RESID 55 (V): H 6.804 6.804 7.245 -0.441 RESID 56 (L): N 111.319 111.319 113.697 -2.378 RESID 56 (L): HA 3.551 3.551 4.095 -0.544 RESID 56 (L): CA 53.895 53.895 54.941 -1.046 RESID 56 (L): CB 40.086 40.086 41.129 -1.043 RESID 56 (L): H 7.419 7.419 6.773 0.646 RESID 57 (S): N 108.463 108.463 113.596 -5.133 RESID 57 (S): HA 4.028 4.028 3.941 0.087 RESID 57 (S): CA 56.549 56.549 59.495 -2.946 RESID 57 (S): CB 60.356 60.356 63.426 -3.071 RESID 57 (S): H 7.688 7.688 7.278 0.410 RESID 58 (D): N 124.374 124.374 118.412 5.962 RESID 58 (D): HA 4.650 4.650 4.726 -0.076 RESID 58 (D): CA 49.698 49.698 53.576 -3.878 RESID 58 (D): CB 40.799 40.799 43.803 -3.003 RESID 58 (D): H 6.864 6.864 7.248 -0.384 RESID 59 (A): N 127.320 127.320 129.054 -1.734 RESID 59 (A): HA 3.832 3.832 4.173 -0.341 RESID 59 (A): CA 53.276 53.276 54.734 -1.458 RESID 59 (A): CB 16.084 16.084 19.163 -3.079 RESID 59 (A): H 8.701 8.701 8.702 -0.001 RESID 60 (K): N 117.035 117.035 117.999 -0.964 RESID 60 (K): HA 4.153 4.153 4.210 -0.057 RESID 60 (K): CA 55.928 55.928 58.629 -2.701 RESID 60 (K): CB 29.180 29.180 32.483 -3.303 RESID 60 (K): H 7.929 7.929 7.858 0.071 RESID 61 (K): N 121.368 121.368 120.354 1.014 RESID 61 (K): HA 3.940 3.940 3.959 -0.019 RESID 61 (K): CA 57.395 57.395 59.928 -2.533 RESID 61 (K): CB 30.091 30.091 32.407 -2.316 RESID 61 (K): H 8.199 8.199 8.640 -0.441 RESID 62 (R): N 122.685 122.685 120.236 2.449 RESID 62 (R): HA 3.654 3.654 4.097 -0.443 RESID 62 (R): CA 57.517 57.517 59.594 -2.077 RESID 62 (R): CB 27.137 27.137 30.060 -2.923 RESID 62 (R): H 9.319 9.319 8.477 0.842 RESID 63 (E): N 118.399 118.399 118.645 -0.246 RESID 63 (E): HA 4.081 4.081 4.060 0.021 RESID 63 (E): CA 56.801 56.801 59.477 -2.676 RESID 63 (E): CB 27.009 27.009 29.480 -2.471 RESID 63 (E): H 7.560 7.560 8.263 -0.703 RESID 64 (L): N 118.074 118.074 119.634 -1.560 RESID 64 (L): HA 3.991 3.991 4.105 -0.114 RESID 64 (L): CA 55.055 55.055 57.302 -2.247 RESID 64 (L): CB 39.225 39.225 41.831 -2.606 RESID 64 (L): H 7.415 7.415 7.676 -0.261 RESID 65 (Y): N 122.761 122.761 121.913 0.848 RESID 65 (Y): HA 4.079 4.079 4.157 -0.078 RESID 65 (Y): CA 58.905 58.905 61.745 -2.840 RESID 65 (Y): CB 36.148 36.148 38.298 -2.150 RESID 65 (Y): H 8.382 8.382 8.740 -0.358 RESID 66 (D): N 120.746 120.746 118.775 1.971 RESID 66 (D): HA 4.412 4.412 4.296 0.116 RESID 66 (D): CA 53.927 53.927 56.884 -2.957 RESID 66 (D): CB 37.777 37.777 40.997 -3.220 RESID 66 (D): H 9.010 9.010 8.490 0.520 RESID 67 (K): N 117.724 117.724 115.709 2.015 RESID 67 (K): HA 4.198 4.198 4.421 -0.223 RESID 67 (K): CA 54.612 54.612 56.046 -1.434 RESID 67 (K): CB 30.362 30.362 33.155 -2.793 RESID 67 (K): H 7.640 7.640 7.446 0.194 RESID 68 (G): N 107.203 107.203 108.335 -1.132 RESID 68 (G): CA 43.056 43.056 45.792 -2.736 RESID 68 (G): H 7.733 7.733 7.714 0.019 RESID 69 (G): N 108.442 108.442 110.195 -1.753 RESID 69 (G): CA 42.278 42.278 45.707 -3.429 RESID 69 (G): H 8.229 8.229 8.259 -0.030 RESID 70 (E): N 120.450 120.450 119.689 0.761 RESID 70 (E): HA 4.209 4.209 4.479 -0.270 RESID 70 (E): CA 53.932 53.932 55.987 -2.055 RESID 70 (E): CB 27.803 27.803 29.620 -1.817 RESID 70 (E): H 8.100 8.100 8.659 -0.559 N HA C CA CB H RESID 3 (V): -4.524 0.024 ----- -3.946 -1.224 0.108 RESID 4 (K): 0.066 -0.317 ----- -2.249 -2.740 -0.057 RESID 5 (E): 1.779 -0.206 ----- -2.551 -1.321 0.459 RESID 6 (T): -2.513 0.072 ----- -2.167 -3.519 0.217 RESID 7 (T): 0.217 0.379 ----- -1.477 -10.092 0.421 RESID 8 (Y): -3.406 0.134 ----- -4.598 -2.991 -0.227 RESID 9 (Y): -3.268 -0.429 ----- -2.262 -3.485 -0.692 RESID 10 (D): 0.955 -0.225 ----- -2.376 -2.815 -0.603 RESID 11 (V): -0.216 -0.194 ----- -2.375 -3.059 0.056 RESID 12 (L): -1.729 -0.171 ----- -2.580 -1.355 -0.668 RESID 13 (G): 0.494 ----- ----- -2.007 ----- 0.025 RESID 14 (V): -8.844 0.262 ----- -4.237 -2.817 0.410 RESID 15 (K): -6.220 -0.058 ----- -2.915 1.555 -0.140 RESID 16 (P): ----- -1.217 ----- -3.641 -2.612 ----- RESID 17 (N): -6.559 -0.090 ----- -3.442 -2.223 -1.567 RESID 18 (A): 0.987 -0.345 ----- -0.456 -4.179 0.278 RESID 19 (T): 0.714 -0.149 ----- -1.772 -2.324 0.814 RESID 20 (Q): -1.489 -0.023 ----- -3.111 -3.036 0.095 RESID 21 (E): 0.965 -0.026 ----- -2.726 -2.504 -0.414 RESID 22 (E): 0.383 -0.257 ----- -2.018 -1.733 0.106 RESID 23 (L): -0.006 -0.226 ----- -2.690 -1.212 0.007 RESID 24 (K): 0.856 -0.082 ----- -2.055 -1.931 -0.019 RESID 25 (K): -1.469 -0.169 ----- -2.332 -1.948 -0.221 RESID 26 (A): 0.604 -0.055 ----- -2.248 -2.307 -0.417 RESID 27 (Y): -2.613 -0.309 ----- -2.988 -2.182 -0.117 RESID 28 (R): -1.195 -0.297 ----- -3.512 -3.061 -0.281 RESID 29 (K): -1.721 -0.136 ----- -2.180 -2.007 -0.209 RESID 30 (L): 1.302 -0.252 ----- -1.251 -2.678 0.167 RESID 31 (A): -0.235 0.129 ----- -2.485 -3.818 0.796 RESID 32 (L): -1.620 0.075 ----- -2.425 -2.368 -0.677 RESID 33 (K): -2.455 -0.045 ----- -3.450 -1.921 -0.368 RESID 34 (Y): -2.685 0.278 ----- -3.416 0.675 -0.310 RESID 35 (H): -0.883 -0.469 ----- -2.766 -3.576 0.654 RESID 36 (P): ----- -0.249 ----- -3.400 -2.492 ----- RESID 37 (D): 0.739 -0.107 ----- -3.550 -3.235 1.064 RESID 38 (K): 1.449 -0.187 ----- -2.589 -3.518 0.224 RESID 39 (N): -1.682 -0.214 ----- -3.260 -2.798 -0.017 RESID 40 (P): ----- 0.067 ----- -3.290 -2.451 ----- RESID 41 (N): -1.101 0.124 ----- -3.444 -1.305 -0.411 RESID 42 (E): 1.717 0.099 ----- -2.551 -3.644 -0.562 RESID 43 (G): -1.451 ----- ----- -1.772 ----- 0.036 RESID 44 (E): 1.317 -0.121 ----- -2.043 -3.137 -0.205 RESID 45 (K): -0.123 -0.034 ----- -2.952 -2.877 0.215 RESID 46 (F): -0.881 -0.139 ----- 0.606 -2.579 0.531 RESID 47 (K): 1.032 -0.087 ----- -2.650 -2.791 0.152 RESID 48 (Q): 1.403 -0.123 ----- -2.777 -2.710 -0.213 RESID 49 (I): -0.898 -0.252 ----- -3.016 -1.734 0.225 RESID 50 (S): -0.452 -0.196 ----- -2.415 -2.714 -0.263 RESID 51 (Q): -1.194 -0.100 ----- -3.232 -2.667 -0.509 RESID 52 (A): -1.378 -0.832 ----- -3.049 -2.433 -0.532 RESID 53 (Y): -4.244 -0.377 ----- -2.118 -1.970 -0.134 RESID 54 (E): 2.363 -0.552 ----- -2.457 -2.853 0.306 RESID 55 (V): -3.434 -0.253 ----- -2.779 -1.833 -0.441 RESID 56 (L): -2.378 -0.544 ----- -1.046 -1.043 0.646 RESID 57 (S): -5.133 0.087 ----- -2.946 -3.071 0.410 RESID 58 (D): 5.962 -0.076 ----- -3.878 -3.003 -0.384 RESID 59 (A): -1.734 -0.341 ----- -1.458 -3.079 -0.001 RESID 60 (K): -0.964 -0.057 ----- -2.701 -3.303 0.071 RESID 61 (K): 1.014 -0.019 ----- -2.533 -2.316 -0.441 RESID 62 (R): 2.449 -0.443 ----- -2.077 -2.923 0.842 RESID 63 (E): -0.246 0.021 ----- -2.676 -2.471 -0.703 RESID 64 (L): -1.560 -0.114 ----- -2.247 -2.606 -0.261 RESID 65 (Y): 0.848 -0.078 ----- -2.840 -2.150 -0.358 RESID 66 (D): 1.971 0.116 ----- -2.957 -3.220 0.520 RESID 67 (K): 2.015 -0.223 ----- -1.434 -2.793 0.194 RESID 68 (G): -1.132 ----- ----- -2.736 ----- 0.019 RESID 69 (G): -1.753 ----- ----- -3.429 ----- -0.030 RESID 70 (E): 0.761 -0.270 ----- -2.055 -1.817 -0.559 DATA CS_STAT_INFO N RMS: 2.485 ppm Count: 66 Average Difference: 0.753 +/- 2.386 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 65 Average Difference: 0.159 +/- 0.249 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: 2.720 ppm Count: 69 Average Difference: 2.590 +/- 0.836 ppm DATA CS_STAT_INFO CB RMS: 2.905 ppm Count: 65 Average Difference: 2.586 +/- 1.335 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 66 Average Difference: 0.045 +/- 0.454 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (M): N 121.418 121.418 119.808 1.610 RESID 2 (M): HA 4.407 4.407 4.952 -0.545 RESID 2 (M): CA 53.075 53.075 55.060 -1.985 RESID 2 (M): CB 30.729 30.729 34.080 -3.351 RESID 2 (M): H 8.153 8.153 7.948 0.205 RESID 3 (V): N 121.368 121.368 123.930 -2.562 RESID 3 (V): HA 4.084 4.084 3.884 0.200 RESID 3 (V): CA 59.255 59.255 64.161 -4.906 RESID 3 (V): CB 30.362 30.362 31.738 -1.376 RESID 3 (V): H 8.154 8.154 7.947 0.207 RESID 4 (K): N 126.046 126.046 127.413 -1.367 RESID 4 (K): HA 4.166 4.166 4.519 -0.353 RESID 4 (K): CA 53.906 53.906 56.114 -2.208 RESID 4 (K): CB 30.454 30.454 33.050 -2.596 RESID 4 (K): H 8.350 8.350 8.672 -0.322 RESID 5 (E): N 122.437 122.437 119.004 3.433 RESID 5 (E): HA 4.327 4.327 4.715 -0.388 RESID 5 (E): CA 53.477 53.477 55.611 -2.134 RESID 5 (E): CB 28.171 28.171 31.053 -2.882 RESID 5 (E): H 8.515 8.515 8.153 0.362 RESID 6 (T): N 114.535 114.535 117.560 -3.025 RESID 6 (T): HA 4.543 4.543 4.541 0.002 RESID 6 (T): CA 59.305 59.305 61.470 -2.165 RESID 6 (T): CB 67.029 67.029 70.590 -3.561 RESID 6 (T): H 8.374 8.374 8.058 0.316 RESID 7 (T): N 117.101 117.101 116.270 0.831 RESID 7 (T): HA 4.544 4.544 4.158 0.386 RESID 7 (T): CA 59.246 59.246 61.337 -2.091 RESID 7 (T): CB 60.148 60.148 69.834 -9.686 RESID 7 (T): H 8.600 8.600 8.401 0.199 RESID 8 (Y): N 117.507 117.507 118.746 -1.239 RESID 8 (Y): HA 4.291 4.291 4.343 -0.052 RESID 8 (Y): CA 54.876 54.876 57.554 -2.678 RESID 8 (Y): CB 34.404 34.404 35.853 -1.450 RESID 8 (Y): H 8.270 8.270 8.752 -0.482 RESID 9 (Y): N 115.054 115.054 117.150 -2.096 RESID 9 (Y): HA 3.760 3.760 4.609 -0.849 RESID 9 (Y): CA 58.792 58.792 59.004 -0.212 RESID 9 (Y): CB 33.994 33.994 39.760 -5.766 RESID 9 (Y): H 7.026 7.026 7.873 -0.847 RESID 10 (D): N 119.619 119.619 122.454 -2.835 RESID 10 (D): HA 4.387 4.387 4.688 -0.301 RESID 10 (D): CA 54.822 54.822 57.594 -2.772 RESID 10 (D): CB 38.028 38.028 40.816 -2.788 RESID 10 (D): H 7.803 7.803 8.144 -0.341 RESID 11 (V): N 119.730 119.730 120.607 -0.877 RESID 11 (V): HA 3.617 3.617 3.755 -0.138 RESID 11 (V): CA 63.106 63.106 66.268 -3.162 RESID 11 (V): CB 29.054 29.054 32.062 -3.008 RESID 11 (V): H 8.068 8.068 7.513 0.555 RESID 12 (L): N 115.420 115.420 116.414 -0.994 RESID 12 (L): HA 4.265 4.265 4.399 -0.134 RESID 12 (L): CA 51.804 51.804 54.592 -2.788 RESID 12 (L): CB 40.361 40.361 41.725 -1.364 RESID 12 (L): H 6.822 6.822 7.607 -0.785 RESID 13 (G): N 108.195 108.195 107.528 0.667 RESID 13 (G): CA 43.828 43.828 45.805 -1.977 RESID 13 (G): H 7.877 7.877 7.775 0.102 RESID 14 (V): N 110.659 110.659 114.580 -3.921 RESID 14 (V): HA 4.761 4.761 4.630 0.131 RESID 14 (V): CA 55.615 55.615 59.080 -3.465 RESID 14 (V): CB 32.437 32.437 34.849 -2.412 RESID 14 (V): H 7.802 7.802 7.545 0.257 RESID 15 (K): N 119.857 119.857 121.546 -1.689 RESID 15 (K): HA 4.484 4.484 4.420 0.064 RESID 15 (K): CA 51.224 51.224 53.981 -2.757 RESID 15 (K): CB 32.423 32.423 31.146 1.277 RESID 15 (K): H 8.325 8.325 8.300 0.025 RESID 16 (P): HA 2.404 2.404 4.078 -1.674 RESID 16 (P): CA 60.642 60.642 63.388 -2.746 RESID 16 (P): CB 29.307 29.307 32.250 -2.943 RESID 17 (N): N 111.653 111.653 117.518 -5.865 RESID 17 (N): HA 4.514 4.514 4.652 -0.138 RESID 17 (N): CA 48.781 48.781 51.322 -2.541 RESID 17 (N): CB 34.279 34.279 37.511 -3.232 RESID 17 (N): H 7.124 7.124 8.228 -1.104 RESID 18 (A): N 122.824 122.824 122.991 -0.167 RESID 18 (A): HA 4.317 4.317 4.779 -0.462 RESID 18 (A): CA 50.252 50.252 51.242 -0.990 RESID 18 (A): CB 16.680 16.680 20.180 -3.500 RESID 18 (A): H 7.639 7.639 7.009 0.630 RESID 19 (T): N 113.477 113.477 114.338 -0.861 RESID 19 (T): HA 4.481 4.481 4.529 -0.048 RESID 19 (T): CA 57.927 57.927 60.309 -2.382 RESID 19 (T): CB 68.526 68.526 70.646 -2.120 RESID 19 (T): H 8.831 8.831 8.915 -0.084 RESID 20 (Q): N 119.439 119.439 120.262 -0.823 RESID 20 (Q): HA 4.012 4.012 4.068 -0.056 RESID 20 (Q): CA 56.748 56.748 59.460 -2.712 RESID 20 (Q): CB 25.303 25.303 28.243 -2.940 RESID 20 (Q): H 9.015 9.015 8.835 0.180 RESID 21 (E): N 119.296 119.296 117.687 1.609 RESID 21 (E): HA 4.045 4.045 4.174 -0.129 RESID 21 (E): CA 57.062 57.062 58.421 -1.359 RESID 21 (E): CB 26.681 26.681 29.183 -2.502 RESID 21 (E): H 8.545 8.545 8.903 -0.358 RESID 22 (E): N 120.581 120.581 120.185 0.396 RESID 22 (E): HA 3.893 3.893 4.102 -0.209 RESID 22 (E): CA 56.872 56.872 59.130 -2.258 RESID 22 (E): CB 27.504 27.504 29.389 -1.885 RESID 22 (E): H 7.769 7.769 7.588 0.181 RESID 23 (L): N 120.537 120.537 119.146 1.391 RESID 23 (L): HA 3.943 3.943 4.287 -0.344 RESID 23 (L): CA 55.901 55.901 58.060 -2.159 RESID 23 (L): CB 39.989 39.989 41.305 -1.316 RESID 23 (L): H 8.461 8.461 7.806 0.655 RESID 24 (K): N 119.064 119.064 119.489 -0.425 RESID 24 (K): HA 3.985 3.985 4.074 -0.089 RESID 24 (K): CA 57.568 57.568 59.601 -2.033 RESID 24 (K): CB 30.049 30.049 31.750 -1.701 RESID 24 (K): H 8.065 8.065 7.917 0.148 RESID 25 (K): N 118.468 118.468 119.928 -1.460 RESID 25 (K): HA 3.876 3.876 3.993 -0.117 RESID 25 (K): CA 57.193 57.193 59.425 -2.232 RESID 25 (K): CB 30.344 30.344 32.386 -2.042 RESID 25 (K): H 7.987 7.987 7.736 0.251 RESID 26 (A): N 122.161 122.161 122.136 0.025 RESID 26 (A): HA 4.099 4.099 4.069 0.030 RESID 26 (A): CA 52.471 52.471 55.039 -2.568 RESID 26 (A): CB 16.262 16.262 18.557 -2.295 RESID 26 (A): H 7.912 7.912 8.386 -0.474 RESID 27 (Y): N 117.724 117.724 120.301 -2.577 RESID 27 (Y): HA 3.802 3.802 3.978 -0.176 RESID 27 (Y): CA 58.801 58.801 61.385 -2.584 RESID 27 (Y): CB 36.304 36.304 38.113 -1.809 RESID 27 (Y): H 8.380 8.380 8.568 -0.188 RESID 28 (R): N 117.279 117.279 117.512 -0.233 RESID 28 (R): HA 3.474 3.474 3.612 -0.138 RESID 28 (R): CA 56.617 56.617 60.171 -3.554 RESID 28 (R): CB 27.058 27.058 29.760 -2.702 RESID 28 (R): H 8.241 8.241 8.399 -0.158 RESID 29 (K): N 117.208 117.208 119.672 -2.464 RESID 29 (K): HA 3.899 3.899 3.944 -0.045 RESID 29 (K): CA 56.736 56.736 59.219 -2.483 RESID 29 (K): CB 29.937 29.937 32.073 -2.136 RESID 29 (K): H 7.435 7.435 7.579 -0.144 RESID 30 (L): N 119.982 119.982 119.152 0.830 RESID 30 (L): HA 4.000 4.000 3.978 0.022 RESID 30 (L): CA 54.748 54.748 56.828 -2.080 RESID 30 (L): CB 39.846 39.846 40.507 -0.661 RESID 30 (L): H 7.693 7.693 7.940 -0.247 RESID 31 (A): N 122.483 122.483 122.553 -0.070 RESID 31 (A): HA 3.821 3.821 3.560 0.261 RESID 31 (A): CA 52.359 52.359 54.904 -2.545 RESID 31 (A): CB 14.583 14.583 18.014 -3.431 RESID 31 (A): H 8.858 8.858 8.080 0.778 RESID 32 (L): N 115.222 115.222 117.619 -2.397 RESID 32 (L): HA 3.980 3.980 3.806 0.174 RESID 32 (L): CA 54.233 54.233 57.426 -3.193 RESID 32 (L): CB 39.599 39.599 41.527 -1.928 RESID 32 (L): H 7.094 7.094 7.992 -0.898 RESID 33 (K): N 116.981 116.981 119.916 -2.935 RESID 33 (K): HA 3.900 3.900 3.878 0.022 RESID 33 (K): CA 55.142 55.142 58.674 -3.532 RESID 33 (K): CB 30.916 30.916 32.194 -1.278 RESID 33 (K): H 7.060 7.060 7.450 -0.390 RESID 34 (Y): N 114.312 114.312 114.679 -0.367 RESID 34 (Y): HA 4.612 4.612 4.397 0.215 RESID 34 (Y): CA 54.242 54.242 57.978 -3.736 RESID 34 (Y): CB 37.084 37.084 37.410 -0.326 RESID 34 (Y): H 7.597 7.597 7.571 0.026 RESID 35 (H): N 120.482 120.482 121.326 -0.844 RESID 35 (H): HA 3.885 3.885 4.629 -0.744 RESID 35 (H): CA 52.948 52.948 56.343 -3.395 RESID 35 (H): CB 27.909 27.909 31.694 -3.785 RESID 35 (H): H 7.975 7.975 7.396 0.579 RESID 36 (P): HA 4.117 4.117 4.676 -0.559 RESID 36 (P): CA 61.891 61.891 64.999 -3.108 RESID 36 (P): CB 29.520 29.520 32.147 -2.627 RESID 37 (D): N 118.527 118.527 119.487 -0.960 RESID 37 (D): HA 4.348 4.348 4.422 -0.074 RESID 37 (D): CA 53.106 53.106 56.841 -3.735 RESID 37 (D): CB 37.719 37.719 40.852 -3.133 RESID 37 (D): H 9.770 9.770 8.615 1.155 RESID 38 (K): N 117.586 117.586 116.019 1.567 RESID 38 (K): HA 4.283 4.283 4.523 -0.240 RESID 38 (K): CA 53.226 53.226 55.698 -2.472 RESID 38 (K): CB 31.080 31.080 34.227 -3.147 RESID 38 (K): H 7.791 7.791 7.677 0.114 RESID 39 (N): N 116.510 116.510 118.443 -1.933 RESID 39 (N): HA 5.010 5.010 5.116 -0.106 RESID 39 (N): CA 47.845 47.845 51.597 -3.752 RESID 39 (N): CB 36.745 36.745 39.130 -2.385 RESID 39 (N): H 7.916 7.916 7.808 0.108 RESID 40 (P): HA 4.426 4.426 4.494 -0.068 RESID 40 (P): CA 61.798 61.798 64.769 -2.971 RESID 40 (P): CB 29.565 29.565 32.380 -2.815 RESID 41 (N): N 115.783 115.783 119.301 -3.518 RESID 41 (N): HA 4.729 4.729 4.633 0.096 RESID 41 (N): CA 52.062 52.062 55.475 -3.413 RESID 41 (N): CB 36.392 36.392 38.439 -2.047 RESID 41 (N): H 8.391 8.391 8.041 0.350 RESID 42 (E): N 119.335 119.335 119.874 -0.539 RESID 42 (E): HA 4.698 4.698 4.358 0.340 RESID 42 (E): CA 53.495 53.495 56.317 -2.822 RESID 42 (E): CB 26.836 26.836 29.315 -2.479 RESID 42 (E): H 7.580 7.580 8.495 -0.915 RESID 43 (G): N 107.551 107.551 107.958 -0.407 RESID 43 (G): CA 45.288 45.288 46.437 -1.149 RESID 43 (G): H 8.109 8.109 7.538 0.571 RESID 44 (E): N 121.709 121.709 120.638 1.071 RESID 44 (E): HA 4.051 4.051 4.168 -0.117 RESID 44 (E): CA 56.566 56.566 58.588 -2.022 RESID 44 (E): CB 26.360 26.360 29.493 -3.133 RESID 44 (E): H 8.443 8.443 8.289 0.154 RESID 45 (K): N 120.647 120.647 119.901 0.746 RESID 45 (K): HA 3.914 3.914 4.003 -0.089 RESID 45 (K): CA 55.930 55.930 58.765 -2.835 RESID 45 (K): CB 29.047 29.047 31.982 -2.935 RESID 45 (K): H 7.839 7.839 7.552 0.287 RESID 46 (F): N 118.569 118.569 119.698 -1.129 RESID 46 (F): HA 3.994 3.994 4.161 -0.167 RESID 46 (F): CA 59.107 59.107 59.654 -0.547 RESID 46 (F): CB 36.084 36.084 38.847 -2.763 RESID 46 (F): H 8.346 8.346 7.471 0.875 RESID 47 (K): N 120.958 120.958 119.634 1.324 RESID 47 (K): HA 3.811 3.811 3.964 -0.153 RESID 47 (K): CA 57.143 57.143 59.865 -2.722 RESID 47 (K): CB 29.440 29.440 32.235 -2.795 RESID 47 (K): H 8.091 8.091 8.120 -0.029 RESID 48 (Q): N 118.516 118.516 117.679 0.837 RESID 48 (Q): HA 3.986 3.986 4.105 -0.119 RESID 48 (Q): CA 56.373 56.373 58.681 -2.308 RESID 48 (Q): CB 25.927 25.927 28.379 -2.452 RESID 48 (Q): H 7.596 7.596 7.809 -0.213 RESID 49 (I): N 118.711 118.711 119.990 -1.279 RESID 49 (I): HA 3.528 3.528 3.765 -0.237 RESID 49 (I): CA 62.328 62.328 64.954 -2.626 RESID 49 (I): CB 35.884 35.884 37.753 -1.869 RESID 49 (I): H 7.939 7.939 7.896 0.043 RESID 50 (S): N 116.047 116.047 116.314 -0.267 RESID 50 (S): HA 3.922 3.922 4.126 -0.204 RESID 50 (S): CA 59.491 59.491 61.775 -2.284 RESID 50 (S): CB 59.808 59.808 62.223 -2.415 RESID 50 (S): H 8.020 8.020 8.157 -0.137 RESID 51 (Q): N 122.129 122.129 121.789 0.340 RESID 51 (Q): HA 3.777 3.777 3.864 -0.087 RESID 51 (Q): CA 55.978 55.978 58.403 -2.425 RESID 51 (Q): CB 25.891 25.891 28.251 -2.360 RESID 51 (Q): H 7.923 7.923 8.090 -0.167 RESID 52 (A): N 119.308 119.308 121.768 -2.460 RESID 52 (A): HA 2.614 2.614 3.166 -0.552 RESID 52 (A): CA 51.441 51.441 54.266 -2.825 RESID 52 (A): CB 15.853 15.853 18.119 -2.266 RESID 52 (A): H 7.321 7.321 7.459 -0.138 RESID 53 (Y): N 115.555 115.555 119.899 -4.344 RESID 53 (Y): HA 3.610 3.610 3.987 -0.377 RESID 53 (Y): CA 59.020 59.020 60.925 -1.905 RESID 53 (Y): CB 36.715 36.715 38.340 -1.625 RESID 53 (Y): H 7.986 7.986 8.103 -0.117 RESID 54 (E): N 121.368 121.368 119.078 2.290 RESID 54 (E): HA 3.324 3.324 3.835 -0.511 RESID 54 (E): CA 56.871 56.871 59.214 -2.343 RESID 54 (E): CB 26.479 26.479 28.719 -2.240 RESID 54 (E): H 8.151 8.151 8.260 -0.109 RESID 55 (V): N 115.901 115.901 119.272 -3.371 RESID 55 (V): HA 3.358 3.358 3.579 -0.221 RESID 55 (V): CA 63.088 63.088 65.607 -2.519 RESID 55 (V): CB 29.367 29.367 31.431 -2.064 RESID 55 (V): H 6.804 6.804 7.258 -0.454 RESID 56 (L): N 111.319 111.319 115.225 -3.906 RESID 56 (L): HA 3.551 3.551 4.156 -0.605 RESID 56 (L): CA 53.895 53.895 55.158 -1.263 RESID 56 (L): CB 40.086 40.086 41.038 -0.952 RESID 56 (L): H 7.419 7.419 6.846 0.573 RESID 57 (S): N 108.463 108.463 114.274 -5.811 RESID 57 (S): HA 4.028 4.028 4.070 -0.042 RESID 57 (S): CA 56.549 56.549 59.386 -2.837 RESID 57 (S): CB 60.356 60.356 63.631 -3.275 RESID 57 (S): H 7.688 7.688 7.373 0.315 RESID 58 (D): N 124.374 124.374 121.648 2.726 RESID 58 (D): HA 4.650 4.650 4.618 0.032 RESID 58 (D): CA 49.698 49.698 53.485 -3.787 RESID 58 (D): CB 40.799 40.799 42.545 -1.746 RESID 58 (D): H 6.864 6.864 7.507 -0.643 RESID 59 (A): N 127.320 127.320 127.237 0.083 RESID 59 (A): HA 3.832 3.832 4.251 -0.419 RESID 59 (A): CA 53.276 53.276 54.856 -1.580 RESID 59 (A): CB 16.084 16.084 19.436 -3.352 RESID 59 (A): H 8.701 8.701 8.626 0.075 RESID 60 (K): N 117.035 117.035 119.676 -2.641 RESID 60 (K): HA 4.153 4.153 4.027 0.126 RESID 60 (K): CA 55.928 55.928 59.257 -3.329 RESID 60 (K): CB 29.180 29.180 32.084 -2.904 RESID 60 (K): H 7.929 7.929 7.891 0.038 RESID 61 (K): N 121.368 121.368 118.207 3.161 RESID 61 (K): HA 3.940 3.940 4.082 -0.142 RESID 61 (K): CA 57.395 57.395 59.591 -2.196 RESID 61 (K): CB 30.091 30.091 31.872 -1.781 RESID 61 (K): H 8.199 8.199 8.040 0.159 RESID 62 (R): N 122.685 122.685 119.893 2.792 RESID 62 (R): HA 3.654 3.654 4.174 -0.520 RESID 62 (R): CA 57.517 57.517 59.277 -1.760 RESID 62 (R): CB 27.137 27.137 30.219 -3.082 RESID 62 (R): H 9.319 9.319 7.614 1.705 RESID 63 (E): N 118.399 118.399 118.856 -0.457 RESID 63 (E): HA 4.081 4.081 4.110 -0.029 RESID 63 (E): CA 56.801 56.801 59.372 -2.571 RESID 63 (E): CB 27.009 27.009 29.529 -2.520 RESID 63 (E): H 7.560 7.560 8.276 -0.716 RESID 64 (L): N 118.074 118.074 117.947 0.127 RESID 64 (L): HA 3.991 3.991 4.318 -0.327 RESID 64 (L): CA 55.055 55.055 56.317 -1.262 RESID 64 (L): CB 39.225 39.225 42.663 -3.438 RESID 64 (L): H 7.415 7.415 7.531 -0.116 RESID 65 (Y): N 122.761 122.761 121.273 1.488 RESID 65 (Y): HA 4.079 4.079 4.177 -0.098 RESID 65 (Y): CA 58.905 58.905 60.951 -2.046 RESID 65 (Y): CB 36.148 36.148 38.361 -2.213 RESID 65 (Y): H 8.382 8.382 8.206 0.176 RESID 66 (D): N 120.746 120.746 120.303 0.443 RESID 66 (D): HA 4.412 4.412 4.340 0.072 RESID 66 (D): CA 53.927 53.927 56.752 -2.825 RESID 66 (D): CB 37.777 37.777 41.170 -3.393 RESID 66 (D): H 9.010 9.010 8.535 0.475 RESID 67 (K): N 117.724 117.724 116.677 1.047 RESID 67 (K): HA 4.198 4.198 4.538 -0.340 RESID 67 (K): CA 54.612 54.612 55.980 -1.368 RESID 67 (K): CB 30.362 30.362 33.352 -2.990 RESID 67 (K): H 7.640 7.640 7.719 -0.079 RESID 68 (G): N 107.203 107.203 108.389 -1.186 RESID 68 (G): CA 43.056 43.056 45.821 -2.765 RESID 68 (G): H 7.733 7.733 7.491 0.242 RESID 69 (G): N 108.442 108.442 110.773 -2.331 RESID 69 (G): CA 42.278 42.278 45.969 -3.691 RESID 69 (G): H 8.229 8.229 7.875 0.354 RESID 70 (E): N 120.450 120.450 120.632 -0.182 RESID 70 (E): HA 4.209 4.209 4.408 -0.199 RESID 70 (E): CA 53.932 53.932 56.461 -2.529 RESID 70 (E): CB 27.803 27.803 27.851 -0.048 RESID 70 (E): H 8.100 8.100 8.626 -0.526 N HA C CA CB H RESID 3 (V): -2.562 0.200 ----- -4.906 -1.376 0.207 RESID 4 (K): -1.367 -0.353 ----- -2.208 -2.596 -0.322 RESID 5 (E): 3.433 -0.388 ----- -2.134 -2.882 0.362 RESID 6 (T): -3.025 0.002 ----- -2.165 -3.561 0.316 RESID 7 (T): 0.831 0.386 ----- -2.091 -9.686 0.199 RESID 8 (Y): -1.239 -0.052 ----- -2.678 -1.450 -0.482 RESID 9 (Y): -2.096 -0.849 ----- -0.212 -5.766 -0.847 RESID 10 (D): -2.835 -0.301 ----- -2.772 -2.788 -0.341 RESID 11 (V): -0.877 -0.138 ----- -3.162 -3.008 0.555 RESID 12 (L): -0.994 -0.134 ----- -2.788 -1.364 -0.785 RESID 13 (G): 0.667 ----- ----- -1.977 ----- 0.102 RESID 14 (V): -3.921 0.131 ----- -3.465 -2.412 0.257 RESID 15 (K): -1.689 0.064 ----- -2.757 1.277 0.025 RESID 16 (P): ----- -1.674 ----- -2.746 -2.943 ----- RESID 17 (N): -5.865 -0.138 ----- -2.541 -3.232 -1.104 RESID 18 (A): -0.167 -0.462 ----- -0.990 -3.500 0.630 RESID 19 (T): -0.861 -0.048 ----- -2.382 -2.120 -0.084 RESID 20 (Q): -0.823 -0.056 ----- -2.712 -2.940 0.180 RESID 21 (E): 1.609 -0.129 ----- -1.359 -2.502 -0.358 RESID 22 (E): 0.396 -0.209 ----- -2.258 -1.885 0.181 RESID 23 (L): 1.391 -0.344 ----- -2.159 -1.316 0.655 RESID 24 (K): -0.425 -0.089 ----- -2.033 -1.701 0.148 RESID 25 (K): -1.460 -0.117 ----- -2.232 -2.042 0.251 RESID 26 (A): 0.025 0.030 ----- -2.568 -2.295 -0.474 RESID 27 (Y): -2.577 -0.176 ----- -2.584 -1.809 -0.188 RESID 28 (R): -0.233 -0.138 ----- -3.554 -2.702 -0.158 RESID 29 (K): -2.464 -0.045 ----- -2.483 -2.136 -0.144 RESID 30 (L): 0.830 0.022 ----- -2.080 -0.661 -0.247 RESID 31 (A): -0.070 0.261 ----- -2.545 -3.431 0.778 RESID 32 (L): -2.397 0.174 ----- -3.193 -1.928 -0.898 RESID 33 (K): -2.935 0.022 ----- -3.532 -1.278 -0.390 RESID 34 (Y): -0.367 0.215 ----- -3.736 -0.326 0.026 RESID 35 (H): -0.844 -0.744 ----- -3.395 -3.785 0.579 RESID 36 (P): ----- -0.559 ----- -3.108 -2.627 ----- RESID 37 (D): -0.960 -0.074 ----- -3.735 -3.133 1.155 RESID 38 (K): 1.567 -0.240 ----- -2.472 -3.147 0.114 RESID 39 (N): -1.933 -0.106 ----- -3.752 -2.385 0.108 RESID 40 (P): ----- -0.068 ----- -2.971 -2.815 ----- RESID 41 (N): -3.518 0.096 ----- -3.413 -2.047 0.350 RESID 42 (E): -0.539 0.340 ----- -2.822 -2.479 -0.915 RESID 43 (G): -0.407 ----- ----- -1.149 ----- 0.571 RESID 44 (E): 1.071 -0.117 ----- -2.022 -3.133 0.154 RESID 45 (K): 0.746 -0.089 ----- -2.835 -2.935 0.287 RESID 46 (F): -1.129 -0.167 ----- -0.547 -2.763 0.875 RESID 47 (K): 1.324 -0.153 ----- -2.722 -2.795 -0.029 RESID 48 (Q): 0.837 -0.119 ----- -2.308 -2.452 -0.213 RESID 49 (I): -1.279 -0.237 ----- -2.626 -1.869 0.043 RESID 50 (S): -0.267 -0.204 ----- -2.284 -2.415 -0.137 RESID 51 (Q): 0.340 -0.087 ----- -2.425 -2.360 -0.167 RESID 52 (A): -2.460 -0.552 ----- -2.825 -2.266 -0.138 RESID 53 (Y): -4.344 -0.377 ----- -1.905 -1.625 -0.117 RESID 54 (E): 2.290 -0.511 ----- -2.343 -2.240 -0.109 RESID 55 (V): -3.371 -0.221 ----- -2.519 -2.064 -0.454 RESID 56 (L): -3.906 -0.605 ----- -1.263 -0.952 0.573 RESID 57 (S): -5.811 -0.042 ----- -2.837 -3.275 0.315 RESID 58 (D): 2.726 0.032 ----- -3.787 -1.746 -0.643 RESID 59 (A): 0.083 -0.419 ----- -1.580 -3.352 0.075 RESID 60 (K): -2.641 0.126 ----- -3.329 -2.904 0.038 RESID 61 (K): 3.161 -0.142 ----- -2.196 -1.781 0.159 RESID 62 (R): 2.792 -0.520 ----- -1.760 -3.082 1.705 RESID 63 (E): -0.457 -0.029 ----- -2.571 -2.520 -0.716 RESID 64 (L): 0.127 -0.327 ----- -1.262 -3.438 -0.116 RESID 65 (Y): 1.488 -0.098 ----- -2.046 -2.213 0.176 RESID 66 (D): 0.443 0.072 ----- -2.825 -3.393 0.475 RESID 67 (K): 1.047 -0.340 ----- -1.368 -2.990 -0.079 RESID 68 (G): -1.186 ----- ----- -2.765 ----- 0.242 RESID 69 (G): -2.331 ----- ----- -3.691 ----- 0.354 RESID 70 (E): -0.182 -0.199 ----- -2.529 -0.048 -0.526 DATA CS_STAT_INFO N RMS: 2.129 ppm Count: 66 Average Difference: 0.727 +/- 2.016 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 65 Average Difference: 0.178 +/- 0.310 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: 2.632 ppm Count: 69 Average Difference: 2.507 +/- 0.808 ppm DATA CS_STAT_INFO CB RMS: 2.841 ppm Count: 65 Average Difference: 2.504 +/- 1.353 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 66 Average Difference: -0.034 +/- 0.495 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (M): N 121.418 121.418 118.592 2.826 RESID 2 (M): HA 4.407 4.407 4.756 -0.349 RESID 2 (M): CA 53.075 53.075 55.645 -2.570 RESID 2 (M): CB 30.729 30.729 35.163 -4.434 RESID 2 (M): H 8.153 8.153 8.053 0.100 RESID 3 (V): N 121.368 121.368 125.870 -4.502 RESID 3 (V): HA 4.084 4.084 4.140 -0.056 RESID 3 (V): CA 59.255 59.255 62.849 -3.594 RESID 3 (V): CB 30.362 30.362 31.637 -1.275 RESID 3 (V): H 8.154 8.154 7.977 0.177 RESID 4 (K): N 126.046 126.046 126.663 -0.617 RESID 4 (K): HA 4.166 4.166 4.562 -0.396 RESID 4 (K): CA 53.906 53.906 55.988 -2.082 RESID 4 (K): CB 30.454 30.454 32.973 -2.519 RESID 4 (K): H 8.350 8.350 8.492 -0.142 RESID 5 (E): N 122.437 122.437 121.516 0.921 RESID 5 (E): HA 4.327 4.327 4.659 -0.332 RESID 5 (E): CA 53.477 53.477 55.768 -2.291 RESID 5 (E): CB 28.171 28.171 31.166 -2.995 RESID 5 (E): H 8.515 8.515 8.367 0.148 RESID 6 (T): N 114.535 114.535 116.394 -1.859 RESID 6 (T): HA 4.543 4.543 4.523 0.020 RESID 6 (T): CA 59.305 59.305 60.818 -1.513 RESID 6 (T): CB 67.029 67.029 70.619 -3.590 RESID 6 (T): H 8.374 8.374 7.910 0.464 RESID 7 (T): N 117.101 117.101 114.432 2.669 RESID 7 (T): HA 4.544 4.544 4.204 0.340 RESID 7 (T): CA 59.246 59.246 60.816 -1.570 RESID 7 (T): CB 60.148 60.148 69.668 -9.520 RESID 7 (T): H 8.600 8.600 8.201 0.399 RESID 8 (Y): N 117.507 117.507 121.601 -4.094 RESID 8 (Y): HA 4.291 4.291 4.425 -0.134 RESID 8 (Y): CA 54.876 54.876 57.655 -2.779 RESID 8 (Y): CB 34.404 34.404 35.273 -0.869 RESID 8 (Y): H 8.270 8.270 8.833 -0.563 RESID 9 (Y): N 115.054 115.054 119.395 -4.341 RESID 9 (Y): HA 3.760 3.760 4.504 -0.744 RESID 9 (Y): CA 58.792 58.792 60.116 -1.324 RESID 9 (Y): CB 33.994 33.994 40.447 -6.453 RESID 9 (Y): H 7.026 7.026 8.443 -1.417 RESID 10 (D): N 119.619 119.619 122.444 -2.825 RESID 10 (D): HA 4.387 4.387 4.584 -0.197 RESID 10 (D): CA 54.822 54.822 57.382 -2.559 RESID 10 (D): CB 38.028 38.028 40.843 -2.815 RESID 10 (D): H 7.803 7.803 8.490 -0.687 RESID 11 (V): N 119.730 119.730 120.265 -0.535 RESID 11 (V): HA 3.617 3.617 3.755 -0.138 RESID 11 (V): CA 63.106 63.106 65.948 -2.842 RESID 11 (V): CB 29.054 29.054 31.978 -2.924 RESID 11 (V): H 8.068 8.068 7.498 0.570 RESID 12 (L): N 115.420 115.420 115.286 0.134 RESID 12 (L): HA 4.265 4.265 4.418 -0.153 RESID 12 (L): CA 51.804 51.804 54.212 -2.408 RESID 12 (L): CB 40.361 40.361 41.497 -1.136 RESID 12 (L): H 6.822 6.822 7.639 -0.817 RESID 13 (G): N 108.195 108.195 107.493 0.702 RESID 13 (G): CA 43.828 43.828 45.850 -2.022 RESID 13 (G): H 7.877 7.877 7.929 -0.052 RESID 14 (V): N 110.659 110.659 115.505 -4.846 RESID 14 (V): HA 4.761 4.761 4.559 0.202 RESID 14 (V): CA 55.615 55.615 59.701 -4.086 RESID 14 (V): CB 32.437 32.437 34.298 -1.861 RESID 14 (V): H 7.802 7.802 7.553 0.249 RESID 15 (K): N 119.857 119.857 122.207 -2.350 RESID 15 (K): HA 4.484 4.484 4.276 0.208 RESID 15 (K): CA 51.224 51.224 54.584 -3.360 RESID 15 (K): CB 32.423 32.423 30.928 1.495 RESID 15 (K): H 8.325 8.325 8.530 -0.205 RESID 16 (P): HA 2.404 2.404 3.639 -1.235 RESID 16 (P): CA 60.642 60.642 63.061 -2.419 RESID 16 (P): CB 29.307 29.307 32.014 -2.708 RESID 17 (N): N 111.653 111.653 116.009 -4.356 RESID 17 (N): HA 4.514 4.514 4.573 -0.059 RESID 17 (N): CA 48.781 48.781 51.167 -2.386 RESID 17 (N): CB 34.279 34.279 38.124 -3.845 RESID 17 (N): H 7.124 7.124 7.979 -0.855 RESID 18 (A): N 122.824 122.824 122.342 0.482 RESID 18 (A): HA 4.317 4.317 4.463 -0.146 RESID 18 (A): CA 50.252 50.252 51.499 -1.247 RESID 18 (A): CB 16.680 16.680 20.060 -3.380 RESID 18 (A): H 7.639 7.639 7.044 0.595 RESID 19 (T): N 113.477 113.477 109.820 3.657 RESID 19 (T): HA 4.481 4.481 4.682 -0.201 RESID 19 (T): CA 57.927 57.927 59.847 -1.920 RESID 19 (T): CB 68.526 68.526 71.174 -2.648 RESID 19 (T): H 8.831 8.831 7.855 0.976 RESID 20 (Q): N 119.439 119.439 121.733 -2.294 RESID 20 (Q): HA 4.012 4.012 3.934 0.078 RESID 20 (Q): CA 56.748 56.748 60.193 -3.445 RESID 20 (Q): CB 25.303 25.303 28.277 -2.974 RESID 20 (Q): H 9.015 9.015 8.882 0.133 RESID 21 (E): N 119.296 119.296 118.408 0.888 RESID 21 (E): HA 4.045 4.045 4.064 -0.018 RESID 21 (E): CA 57.062 57.062 59.241 -2.179 RESID 21 (E): CB 26.681 26.681 28.906 -2.225 RESID 21 (E): H 8.545 8.545 8.867 -0.322 RESID 22 (E): N 120.581 120.581 120.335 0.246 RESID 22 (E): HA 3.893 3.893 4.123 -0.230 RESID 22 (E): CA 56.872 56.872 58.964 -2.092 RESID 22 (E): CB 27.504 27.504 29.145 -1.641 RESID 22 (E): H 7.769 7.769 7.843 -0.074 RESID 23 (L): N 120.537 120.537 120.365 0.172 RESID 23 (L): HA 3.943 3.943 4.130 -0.187 RESID 23 (L): CA 55.901 55.901 58.378 -2.477 RESID 23 (L): CB 39.989 39.989 41.102 -1.113 RESID 23 (L): H 8.461 8.461 8.697 -0.236 RESID 24 (K): N 119.064 119.064 118.056 1.008 RESID 24 (K): HA 3.985 3.985 4.205 -0.220 RESID 24 (K): CA 57.568 57.568 60.277 -2.709 RESID 24 (K): CB 30.049 30.049 32.167 -2.118 RESID 24 (K): H 8.065 8.065 8.015 0.050 RESID 25 (K): N 118.468 118.468 120.244 -1.776 RESID 25 (K): HA 3.876 3.876 4.172 -0.296 RESID 25 (K): CA 57.193 57.193 59.240 -2.047 RESID 25 (K): CB 30.344 30.344 32.596 -2.252 RESID 25 (K): H 7.987 7.987 7.764 0.223 RESID 26 (A): N 122.161 122.161 121.663 0.498 RESID 26 (A): HA 4.099 4.099 4.128 -0.029 RESID 26 (A): CA 52.471 52.471 54.838 -2.367 RESID 26 (A): CB 16.262 16.262 18.157 -1.895 RESID 26 (A): H 7.912 7.912 8.602 -0.690 RESID 27 (Y): N 117.724 117.724 119.906 -2.182 RESID 27 (Y): HA 3.802 3.802 4.020 -0.218 RESID 27 (Y): CA 58.801 58.801 61.706 -2.905 RESID 27 (Y): CB 36.304 36.304 38.397 -2.092 RESID 27 (Y): H 8.380 8.380 8.577 -0.197 RESID 28 (R): N 117.279 117.279 118.243 -0.964 RESID 28 (R): HA 3.474 3.474 3.698 -0.224 RESID 28 (R): CA 56.617 56.617 60.072 -3.454 RESID 28 (R): CB 27.058 27.058 30.114 -3.056 RESID 28 (R): H 8.241 8.241 7.873 0.368 RESID 29 (K): N 117.208 117.208 118.898 -1.690 RESID 29 (K): HA 3.899 3.899 4.036 -0.137 RESID 29 (K): CA 56.736 56.736 58.998 -2.263 RESID 29 (K): CB 29.937 29.937 32.051 -2.114 RESID 29 (K): H 7.435 7.435 7.606 -0.171 RESID 30 (L): N 119.982 119.982 119.678 0.304 RESID 30 (L): HA 4.000 4.000 4.108 -0.108 RESID 30 (L): CA 54.748 54.748 56.449 -1.701 RESID 30 (L): CB 39.846 39.846 41.779 -1.933 RESID 30 (L): H 7.693 7.693 7.847 -0.154 RESID 31 (A): N 122.483 122.483 123.623 -1.140 RESID 31 (A): HA 3.821 3.821 3.410 0.411 RESID 31 (A): CA 52.359 52.359 55.231 -2.872 RESID 31 (A): CB 14.583 14.583 18.037 -3.454 RESID 31 (A): H 8.858 8.858 8.378 0.480 RESID 32 (L): N 115.222 115.222 115.591 -0.369 RESID 32 (L): HA 3.980 3.980 4.021 -0.041 RESID 32 (L): CA 54.233 54.233 57.049 -2.816 RESID 32 (L): CB 39.599 39.599 41.675 -2.076 RESID 32 (L): H 7.094 7.094 7.496 -0.402 RESID 33 (K): N 116.981 116.981 117.894 -0.913 RESID 33 (K): HA 3.900 3.900 3.948 -0.048 RESID 33 (K): CA 55.142 55.142 58.186 -3.044 RESID 33 (K): CB 30.916 30.916 32.029 -1.113 RESID 33 (K): H 7.060 7.060 7.027 0.033 RESID 34 (Y): N 114.312 114.312 114.862 -0.550 RESID 34 (Y): HA 4.612 4.612 4.536 0.076 RESID 34 (Y): CA 54.242 54.242 57.996 -3.755 RESID 34 (Y): CB 37.084 37.084 38.112 -1.028 RESID 34 (Y): H 7.597 7.597 7.822 -0.225 RESID 35 (H): N 120.482 120.482 121.858 -1.376 RESID 35 (H): HA 3.885 3.885 4.889 -1.004 RESID 35 (H): CA 52.948 52.948 56.610 -3.662 RESID 35 (H): CB 27.909 27.909 31.855 -3.946 RESID 35 (H): H 7.975 7.975 7.575 0.400 RESID 36 (P): HA 4.117 4.117 4.382 -0.265 RESID 36 (P): CA 61.891 61.891 64.704 -2.813 RESID 36 (P): CB 29.520 29.520 32.323 -2.803 RESID 37 (D): N 118.527 118.527 118.169 0.358 RESID 37 (D): HA 4.348 4.348 4.441 -0.093 RESID 37 (D): CA 53.106 53.106 56.354 -3.248 RESID 37 (D): CB 37.719 37.719 40.326 -2.607 RESID 37 (D): H 9.770 9.770 8.215 1.555 RESID 38 (K): N 117.586 117.586 116.729 0.857 RESID 38 (K): HA 4.283 4.283 4.456 -0.173 RESID 38 (K): CA 53.226 53.226 55.696 -2.470 RESID 38 (K): CB 31.080 31.080 34.663 -3.583 RESID 38 (K): H 7.791 7.791 7.678 0.113 RESID 39 (N): N 116.510 116.510 118.735 -2.225 RESID 39 (N): HA 5.010 5.010 5.127 -0.117 RESID 39 (N): CA 47.845 47.845 51.154 -3.309 RESID 39 (N): CB 36.745 36.745 38.760 -2.015 RESID 39 (N): H 7.916 7.916 7.804 0.112 RESID 40 (P): HA 4.426 4.426 4.575 -0.149 RESID 40 (P): CA 61.798 61.798 64.370 -2.572 RESID 40 (P): CB 29.565 29.565 31.812 -2.247 RESID 41 (N): N 115.783 115.783 117.245 -1.462 RESID 41 (N): HA 4.729 4.729 4.694 0.035 RESID 41 (N): CA 52.062 52.062 55.331 -3.269 RESID 41 (N): CB 36.392 36.392 38.951 -2.559 RESID 41 (N): H 8.391 8.391 8.530 -0.139 RESID 42 (E): N 119.335 119.335 117.574 1.761 RESID 42 (E): HA 4.698 4.698 4.672 0.026 RESID 42 (E): CA 53.495 53.495 55.920 -2.425 RESID 42 (E): CB 26.836 26.836 30.340 -3.504 RESID 42 (E): H 7.580 7.580 8.140 -0.560 RESID 43 (G): N 107.551 107.551 108.586 -1.035 RESID 43 (G): CA 45.288 45.288 46.932 -1.644 RESID 43 (G): H 8.109 8.109 8.406 -0.297 RESID 44 (E): N 121.709 121.709 119.653 2.056 RESID 44 (E): HA 4.051 4.051 4.305 -0.254 RESID 44 (E): CA 56.566 56.566 57.716 -1.150 RESID 44 (E): CB 26.360 26.360 29.404 -3.044 RESID 44 (E): H 8.443 8.443 8.381 0.062 RESID 45 (K): N 120.647 120.647 120.912 -0.265 RESID 45 (K): HA 3.914 3.914 3.933 -0.019 RESID 45 (K): CA 55.930 55.930 58.856 -2.926 RESID 45 (K): CB 29.047 29.047 32.083 -3.036 RESID 45 (K): H 7.839 7.839 7.869 -0.030 RESID 46 (F): N 118.569 118.569 118.957 -0.388 RESID 46 (F): HA 3.994 3.994 4.072 -0.078 RESID 46 (F): CA 59.107 59.107 61.576 -2.469 RESID 46 (F): CB 36.084 36.084 39.006 -2.922 RESID 46 (F): H 8.346 8.346 8.208 0.138 RESID 47 (K): N 120.958 120.958 117.856 3.102 RESID 47 (K): HA 3.811 3.811 4.036 -0.225 RESID 47 (K): CA 57.143 57.143 59.880 -2.737 RESID 47 (K): CB 29.440 29.440 31.966 -2.526 RESID 47 (K): H 8.091 8.091 7.800 0.291 RESID 48 (Q): N 118.516 118.516 118.014 0.502 RESID 48 (Q): HA 3.986 3.986 4.122 -0.136 RESID 48 (Q): CA 56.373 56.373 58.709 -2.336 RESID 48 (Q): CB 25.927 25.927 28.161 -2.234 RESID 48 (Q): H 7.596 7.596 7.641 -0.045 RESID 49 (I): N 118.711 118.711 120.595 -1.884 RESID 49 (I): HA 3.528 3.528 3.638 -0.110 RESID 49 (I): CA 62.328 62.328 65.078 -2.750 RESID 49 (I): CB 35.884 35.884 37.411 -1.527 RESID 49 (I): H 7.939 7.939 7.781 0.158 RESID 50 (S): N 116.047 116.047 115.064 0.983 RESID 50 (S): HA 3.922 3.922 4.171 -0.249 RESID 50 (S): CA 59.491 59.491 61.541 -2.050 RESID 50 (S): CB 59.808 59.808 63.126 -3.318 RESID 50 (S): H 8.020 8.020 7.985 0.035 RESID 51 (Q): N 122.129 122.129 121.498 0.631 RESID 51 (Q): HA 3.777 3.777 3.909 -0.132 RESID 51 (Q): CA 55.978 55.978 58.535 -2.557 RESID 51 (Q): CB 25.891 25.891 28.211 -2.320 RESID 51 (Q): H 7.923 7.923 8.214 -0.291 RESID 52 (A): N 119.308 119.308 120.942 -1.634 RESID 52 (A): HA 2.614 2.614 3.541 -0.927 RESID 52 (A): CA 51.441 51.441 54.491 -3.050 RESID 52 (A): CB 15.853 15.853 18.273 -2.420 RESID 52 (A): H 7.321 7.321 7.659 -0.338 RESID 53 (Y): N 115.555 115.555 119.788 -4.233 RESID 53 (Y): HA 3.610 3.610 3.968 -0.358 RESID 53 (Y): CA 59.020 59.020 61.400 -2.380 RESID 53 (Y): CB 36.715 36.715 38.493 -1.778 RESID 53 (Y): H 7.986 7.986 8.381 -0.395 RESID 54 (E): N 121.368 121.368 119.700 1.668 RESID 54 (E): HA 3.324 3.324 3.903 -0.579 RESID 54 (E): CA 56.871 56.871 58.921 -2.050 RESID 54 (E): CB 26.479 26.479 29.433 -2.954 RESID 54 (E): H 8.151 8.151 7.967 0.184 RESID 55 (V): N 115.901 115.901 119.125 -3.224 RESID 55 (V): HA 3.358 3.358 3.499 -0.141 RESID 55 (V): CA 63.088 63.088 66.082 -2.994 RESID 55 (V): CB 29.367 29.367 31.416 -2.049 RESID 55 (V): H 6.804 6.804 7.115 -0.311 RESID 56 (L): N 111.319 111.319 112.944 -1.625 RESID 56 (L): HA 3.551 3.551 4.145 -0.594 RESID 56 (L): CA 53.895 53.895 54.607 -0.712 RESID 56 (L): CB 40.086 40.086 41.522 -1.436 RESID 56 (L): H 7.419 7.419 6.860 0.559 RESID 57 (S): N 108.463 108.463 112.400 -3.937 RESID 57 (S): HA 4.028 4.028 4.065 -0.037 RESID 57 (S): CA 56.549 56.549 58.547 -1.998 RESID 57 (S): CB 60.356 60.356 63.366 -3.010 RESID 57 (S): H 7.688 7.688 7.371 0.317 RESID 58 (D): N 124.374 124.374 119.028 5.346 RESID 58 (D): HA 4.650 4.650 4.710 -0.060 RESID 58 (D): CA 49.698 49.698 52.906 -3.208 RESID 58 (D): CB 40.799 40.799 43.771 -2.972 RESID 58 (D): H 6.864 6.864 7.278 -0.414 RESID 59 (A): N 127.320 127.320 128.377 -1.057 RESID 59 (A): HA 3.832 3.832 4.145 -0.313 RESID 59 (A): CA 53.276 53.276 54.767 -1.491 RESID 59 (A): CB 16.084 16.084 19.313 -3.229 RESID 59 (A): H 8.701 8.701 8.683 0.018 RESID 60 (K): N 117.035 117.035 118.086 -1.051 RESID 60 (K): HA 4.153 4.153 4.064 0.089 RESID 60 (K): CA 55.928 55.928 59.575 -3.647 RESID 60 (K): CB 29.180 29.180 32.439 -3.259 RESID 60 (K): H 7.929 7.929 8.149 -0.220 RESID 61 (K): N 121.368 121.368 119.162 2.206 RESID 61 (K): HA 3.940 3.940 3.977 -0.037 RESID 61 (K): CA 57.395 57.395 59.575 -2.180 RESID 61 (K): CB 30.091 30.091 32.294 -2.203 RESID 61 (K): H 8.199 8.199 7.664 0.535 RESID 62 (R): N 122.685 122.685 119.951 2.734 RESID 62 (R): HA 3.654 3.654 4.132 -0.478 RESID 62 (R): CA 57.517 57.517 59.523 -2.006 RESID 62 (R): CB 27.137 27.137 30.169 -3.032 RESID 62 (R): H 9.319 9.319 8.266 1.053 RESID 63 (E): N 118.399 118.399 120.003 -1.604 RESID 63 (E): HA 4.081 4.081 4.084 -0.003 RESID 63 (E): CA 56.801 56.801 59.426 -2.625 RESID 63 (E): CB 27.009 27.009 29.448 -2.439 RESID 63 (E): H 7.560 7.560 7.974 -0.414 RESID 64 (L): N 118.074 118.074 119.456 -1.382 RESID 64 (L): HA 3.991 3.991 4.157 -0.166 RESID 64 (L): CA 55.055 55.055 57.243 -2.188 RESID 64 (L): CB 39.225 39.225 41.099 -1.874 RESID 64 (L): H 7.415 7.415 7.683 -0.268 RESID 65 (Y): N 122.761 122.761 120.920 1.841 RESID 65 (Y): HA 4.079 4.079 4.149 -0.070 RESID 65 (Y): CA 58.905 58.905 61.301 -2.396 RESID 65 (Y): CB 36.148 36.148 38.250 -2.102 RESID 65 (Y): H 8.382 8.382 8.062 0.320 RESID 66 (D): N 120.746 120.746 119.435 1.311 RESID 66 (D): HA 4.412 4.412 4.324 0.088 RESID 66 (D): CA 53.927 53.927 56.568 -2.641 RESID 66 (D): CB 37.777 37.777 41.268 -3.491 RESID 66 (D): H 9.010 9.010 8.269 0.741 RESID 67 (K): N 117.724 117.724 117.334 0.390 RESID 67 (K): HA 4.198 4.198 4.533 -0.335 RESID 67 (K): CA 54.612 54.612 55.485 -0.873 RESID 67 (K): CB 30.362 30.362 32.073 -1.711 RESID 67 (K): H 7.640 7.640 7.438 0.202 RESID 68 (G): N 107.203 107.203 107.175 0.028 RESID 68 (G): CA 43.056 43.056 45.419 -2.363 RESID 68 (G): H 7.733 7.733 7.976 -0.243 RESID 69 (G): N 108.442 108.442 110.878 -2.436 RESID 69 (G): CA 42.278 42.278 46.577 -4.299 RESID 69 (G): H 8.229 8.229 8.421 -0.192 RESID 70 (E): N 120.450 120.450 119.956 0.494 RESID 70 (E): HA 4.209 4.209 4.639 -0.430 RESID 70 (E): CA 53.932 53.932 55.635 -1.703 RESID 70 (E): CB 27.803 27.803 30.684 -2.881 RESID 70 (E): H 8.100 8.100 8.136 -0.036 N HA C CA CB H RESID 3 (V): -4.502 -0.056 ----- -3.594 -1.275 0.177 RESID 4 (K): -0.617 -0.396 ----- -2.082 -2.519 -0.142 RESID 5 (E): 0.921 -0.332 ----- -2.291 -2.995 0.148 RESID 6 (T): -1.859 0.020 ----- -1.513 -3.590 0.464 RESID 7 (T): 2.669 0.340 ----- -1.570 -9.520 0.399 RESID 8 (Y): -4.094 -0.134 ----- -2.779 -0.869 -0.563 RESID 9 (Y): -4.341 -0.744 ----- -1.324 -6.453 -1.417 RESID 10 (D): -2.825 -0.197 ----- -2.559 -2.815 -0.687 RESID 11 (V): -0.535 -0.138 ----- -2.842 -2.924 0.570 RESID 12 (L): 0.134 -0.153 ----- -2.408 -1.136 -0.817 RESID 13 (G): 0.702 ----- ----- -2.022 ----- -0.052 RESID 14 (V): -4.846 0.202 ----- -4.086 -1.861 0.249 RESID 15 (K): -2.350 0.208 ----- -3.360 1.495 -0.205 RESID 16 (P): ----- -1.235 ----- -2.419 -2.708 ----- RESID 17 (N): -4.356 -0.059 ----- -2.386 -3.845 -0.855 RESID 18 (A): 0.482 -0.146 ----- -1.247 -3.380 0.595 RESID 19 (T): 3.657 -0.201 ----- -1.920 -2.648 0.976 RESID 20 (Q): -2.294 0.078 ----- -3.445 -2.974 0.133 RESID 21 (E): 0.888 -0.018 ----- -2.179 -2.225 -0.322 RESID 22 (E): 0.246 -0.230 ----- -2.092 -1.641 -0.074 RESID 23 (L): 0.172 -0.187 ----- -2.477 -1.113 -0.236 RESID 24 (K): 1.008 -0.220 ----- -2.709 -2.118 0.050 RESID 25 (K): -1.776 -0.296 ----- -2.047 -2.252 0.223 RESID 26 (A): 0.498 -0.029 ----- -2.367 -1.895 -0.690 RESID 27 (Y): -2.182 -0.218 ----- -2.905 -2.092 -0.197 RESID 28 (R): -0.964 -0.224 ----- -3.454 -3.056 0.368 RESID 29 (K): -1.690 -0.137 ----- -2.263 -2.114 -0.171 RESID 30 (L): 0.304 -0.108 ----- -1.701 -1.933 -0.154 RESID 31 (A): -1.140 0.411 ----- -2.872 -3.454 0.480 RESID 32 (L): -0.369 -0.041 ----- -2.816 -2.076 -0.402 RESID 33 (K): -0.913 -0.048 ----- -3.044 -1.113 0.033 RESID 34 (Y): -0.550 0.076 ----- -3.755 -1.028 -0.225 RESID 35 (H): -1.376 -1.004 ----- -3.662 -3.946 0.400 RESID 36 (P): ----- -0.265 ----- -2.813 -2.803 ----- RESID 37 (D): 0.358 -0.093 ----- -3.248 -2.607 1.555 RESID 38 (K): 0.857 -0.173 ----- -2.470 -3.583 0.113 RESID 39 (N): -2.225 -0.117 ----- -3.309 -2.015 0.112 RESID 40 (P): ----- -0.149 ----- -2.572 -2.247 ----- RESID 41 (N): -1.462 0.035 ----- -3.269 -2.559 -0.139 RESID 42 (E): 1.761 0.026 ----- -2.425 -3.504 -0.560 RESID 43 (G): -1.035 ----- ----- -1.644 ----- -0.297 RESID 44 (E): 2.056 -0.254 ----- -1.150 -3.044 0.062 RESID 45 (K): -0.265 -0.019 ----- -2.926 -3.036 -0.030 RESID 46 (F): -0.388 -0.078 ----- -2.469 -2.922 0.138 RESID 47 (K): 3.102 -0.225 ----- -2.737 -2.526 0.291 RESID 48 (Q): 0.502 -0.136 ----- -2.336 -2.234 -0.045 RESID 49 (I): -1.884 -0.110 ----- -2.750 -1.527 0.158 RESID 50 (S): 0.983 -0.249 ----- -2.050 -3.318 0.035 RESID 51 (Q): 0.631 -0.132 ----- -2.557 -2.320 -0.291 RESID 52 (A): -1.634 -0.927 ----- -3.050 -2.420 -0.338 RESID 53 (Y): -4.233 -0.358 ----- -2.380 -1.778 -0.395 RESID 54 (E): 1.668 -0.579 ----- -2.050 -2.954 0.184 RESID 55 (V): -3.224 -0.141 ----- -2.994 -2.049 -0.311 RESID 56 (L): -1.625 -0.594 ----- -0.712 -1.436 0.559 RESID 57 (S): -3.937 -0.037 ----- -1.998 -3.010 0.317 RESID 58 (D): 5.346 -0.060 ----- -3.208 -2.972 -0.414 RESID 59 (A): -1.057 -0.313 ----- -1.491 -3.229 0.018 RESID 60 (K): -1.051 0.089 ----- -3.647 -3.259 -0.220 RESID 61 (K): 2.206 -0.037 ----- -2.180 -2.203 0.535 RESID 62 (R): 2.734 -0.478 ----- -2.006 -3.032 1.053 RESID 63 (E): -1.604 -0.003 ----- -2.625 -2.439 -0.414 RESID 64 (L): -1.382 -0.166 ----- -2.188 -1.874 -0.268 RESID 65 (Y): 1.841 -0.070 ----- -2.396 -2.102 0.320 RESID 66 (D): 1.311 0.088 ----- -2.641 -3.491 0.741 RESID 67 (K): 0.390 -0.335 ----- -0.873 -1.711 0.202 RESID 68 (G): 0.028 ----- ----- -2.363 ----- -0.243 RESID 69 (G): -2.436 ----- ----- -4.299 ----- -0.192 RESID 70 (E): 0.494 -0.430 ----- -1.703 -2.881 -0.036 DATA CS_STAT_INFO N RMS: 2.174 ppm Count: 66 Average Difference: 0.489 +/- 2.135 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 65 Average Difference: 0.182 +/- 0.279 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: 2.599 ppm Count: 69 Average Difference: 2.497 +/- 0.728 ppm DATA CS_STAT_INFO CB RMS: 2.936 ppm Count: 65 Average Difference: 2.609 +/- 1.357 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 66 Average Difference: -0.005 +/- 0.472 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (M): N 121.418 121.418 119.726 1.692 RESID 2 (M): HA 4.407 4.407 4.628 -0.221 RESID 2 (M): CA 53.075 53.075 55.243 -2.168 RESID 2 (M): CB 30.729 30.729 33.404 -2.675 RESID 2 (M): H 8.153 8.153 8.022 0.131 RESID 3 (V): N 121.368 121.368 124.242 -2.874 RESID 3 (V): HA 4.084 4.084 3.939 0.145 RESID 3 (V): CA 59.255 59.255 63.702 -4.447 RESID 3 (V): CB 30.362 30.362 31.532 -1.170 RESID 3 (V): H 8.154 8.154 7.834 0.320 RESID 4 (K): N 126.046 126.046 126.192 -0.146 RESID 4 (K): HA 4.166 4.166 4.624 -0.458 RESID 4 (K): CA 53.906 53.906 55.993 -2.087 RESID 4 (K): CB 30.454 30.454 32.591 -2.137 RESID 4 (K): H 8.350 8.350 8.148 0.202 RESID 5 (E): N 122.437 122.437 118.634 3.803 RESID 5 (E): HA 4.327 4.327 4.410 -0.083 RESID 5 (E): CA 53.477 53.477 55.905 -2.428 RESID 5 (E): CB 28.171 28.171 29.854 -1.683 RESID 5 (E): H 8.515 8.515 8.093 0.422 RESID 6 (T): N 114.535 114.535 115.582 -1.047 RESID 6 (T): HA 4.543 4.543 4.369 0.174 RESID 6 (T): CA 59.305 59.305 62.074 -2.769 RESID 6 (T): CB 67.029 67.029 69.704 -2.675 RESID 6 (T): H 8.374 8.374 7.718 0.656 RESID 7 (T): N 117.101 117.101 114.557 2.544 RESID 7 (T): HA 4.544 4.544 4.051 0.493 RESID 7 (T): CA 59.246 59.246 61.440 -2.194 RESID 7 (T): CB 60.148 60.148 69.911 -9.763 RESID 7 (T): H 8.600 8.600 8.145 0.455 RESID 8 (Y): N 117.507 117.507 119.908 -2.401 RESID 8 (Y): HA 4.291 4.291 4.251 0.040 RESID 8 (Y): CA 54.876 54.876 59.839 -4.963 RESID 8 (Y): CB 34.404 34.404 37.733 -3.329 RESID 8 (Y): H 8.270 8.270 8.536 -0.266 RESID 9 (Y): N 115.054 115.054 117.709 -2.655 RESID 9 (Y): HA 3.760 3.760 4.213 -0.453 RESID 9 (Y): CA 58.792 58.792 61.410 -2.618 RESID 9 (Y): CB 33.994 33.994 37.725 -3.731 RESID 9 (Y): H 7.026 7.026 8.081 -1.055 RESID 10 (D): N 119.619 119.619 119.690 -0.071 RESID 10 (D): HA 4.387 4.387 4.686 -0.299 RESID 10 (D): CA 54.822 54.822 56.909 -2.087 RESID 10 (D): CB 38.028 38.028 40.740 -2.712 RESID 10 (D): H 7.803 7.803 7.939 -0.136 RESID 11 (V): N 119.730 119.730 121.915 -2.185 RESID 11 (V): HA 3.617 3.617 3.785 -0.168 RESID 11 (V): CA 63.106 63.106 66.252 -3.146 RESID 11 (V): CB 29.054 29.054 32.047 -2.993 RESID 11 (V): H 8.068 8.068 7.586 0.482 RESID 12 (L): N 115.420 115.420 115.717 -0.297 RESID 12 (L): HA 4.265 4.265 4.346 -0.081 RESID 12 (L): CA 51.804 51.804 54.532 -2.728 RESID 12 (L): CB 40.361 40.361 41.475 -1.114 RESID 12 (L): H 6.822 6.822 7.611 -0.789 RESID 13 (G): N 108.195 108.195 106.524 1.671 RESID 13 (G): CA 43.828 43.828 45.626 -1.798 RESID 13 (G): H 7.877 7.877 7.904 -0.027 RESID 14 (V): N 110.659 110.659 117.373 -6.714 RESID 14 (V): HA 4.761 4.761 4.510 0.251 RESID 14 (V): CA 55.615 55.615 60.068 -4.453 RESID 14 (V): CB 32.437 32.437 33.316 -0.879 RESID 14 (V): H 7.802 7.802 7.879 -0.077 RESID 15 (K): N 119.857 119.857 123.945 -4.088 RESID 15 (K): HA 4.484 4.484 4.365 0.119 RESID 15 (K): CA 51.224 51.224 54.848 -3.624 RESID 15 (K): CB 32.423 32.423 30.797 1.626 RESID 15 (K): H 8.325 8.325 8.653 -0.328 RESID 16 (P): HA 2.404 2.404 4.036 -1.632 RESID 16 (P): CA 60.642 60.642 64.618 -3.976 RESID 16 (P): CB 29.307 29.307 32.050 -2.743 RESID 17 (N): N 111.653 111.653 115.705 -4.052 RESID 17 (N): HA 4.514 4.514 4.489 0.025 RESID 17 (N): CA 48.781 48.781 52.985 -4.204 RESID 17 (N): CB 34.279 34.279 38.115 -3.836 RESID 17 (N): H 7.124 7.124 7.982 -0.858 RESID 18 (A): N 122.824 122.824 122.460 0.364 RESID 18 (A): HA 4.317 4.317 4.126 0.191 RESID 18 (A): CA 50.252 50.252 52.207 -1.955 RESID 18 (A): CB 16.680 16.680 19.238 -2.558 RESID 18 (A): H 7.639 7.639 7.205 0.434 RESID 19 (T): N 113.477 113.477 114.705 -1.228 RESID 19 (T): HA 4.481 4.481 4.395 0.086 RESID 19 (T): CA 57.927 57.927 60.578 -2.651 RESID 19 (T): CB 68.526 68.526 70.116 -1.590 RESID 19 (T): H 8.831 8.831 7.829 1.002 RESID 20 (Q): N 119.439 119.439 121.417 -1.978 RESID 20 (Q): HA 4.012 4.012 4.073 -0.061 RESID 20 (Q): CA 56.748 56.748 59.583 -2.835 RESID 20 (Q): CB 25.303 25.303 28.289 -2.986 RESID 20 (Q): H 9.015 9.015 8.908 0.107 RESID 21 (E): N 119.296 119.296 118.330 0.966 RESID 21 (E): HA 4.045 4.045 4.142 -0.097 RESID 21 (E): CA 57.062 57.062 59.273 -2.211 RESID 21 (E): CB 26.681 26.681 29.451 -2.770 RESID 21 (E): H 8.545 8.545 8.781 -0.236 RESID 22 (E): N 120.581 120.581 120.944 -0.363 RESID 22 (E): HA 3.893 3.893 4.132 -0.239 RESID 22 (E): CA 56.872 56.872 58.841 -1.969 RESID 22 (E): CB 27.504 27.504 29.305 -1.801 RESID 22 (E): H 7.769 7.769 7.630 0.139 RESID 23 (L): N 120.537 120.537 119.952 0.585 RESID 23 (L): HA 3.943 3.943 4.074 -0.131 RESID 23 (L): CA 55.901 55.901 58.520 -2.619 RESID 23 (L): CB 39.989 39.989 41.118 -1.129 RESID 23 (L): H 8.461 8.461 8.792 -0.331 RESID 24 (K): N 119.064 119.064 119.237 -0.173 RESID 24 (K): HA 3.985 3.985 3.868 0.117 RESID 24 (K): CA 57.568 57.568 59.903 -2.335 RESID 24 (K): CB 30.049 30.049 32.300 -2.251 RESID 24 (K): H 8.065 8.065 7.704 0.361 RESID 25 (K): N 118.468 118.468 118.321 0.147 RESID 25 (K): HA 3.876 3.876 4.007 -0.131 RESID 25 (K): CA 57.193 57.193 58.898 -1.705 RESID 25 (K): CB 30.344 30.344 32.476 -2.132 RESID 25 (K): H 7.987 7.987 7.547 0.440 RESID 26 (A): N 122.161 122.161 121.667 0.494 RESID 26 (A): HA 4.099 4.099 4.046 0.053 RESID 26 (A): CA 52.471 52.471 54.767 -2.296 RESID 26 (A): CB 16.262 16.262 18.686 -2.424 RESID 26 (A): H 7.912 7.912 8.258 -0.346 RESID 27 (Y): N 117.724 117.724 120.896 -3.172 RESID 27 (Y): HA 3.802 3.802 3.930 -0.128 RESID 27 (Y): CA 58.801 58.801 60.939 -2.138 RESID 27 (Y): CB 36.304 36.304 37.828 -1.524 RESID 27 (Y): H 8.380 8.380 8.430 -0.050 RESID 28 (R): N 117.279 117.279 116.078 1.201 RESID 28 (R): HA 3.474 3.474 3.750 -0.276 RESID 28 (R): CA 56.617 56.617 58.663 -2.046 RESID 28 (R): CB 27.058 27.058 29.935 -2.877 RESID 28 (R): H 8.241 8.241 7.760 0.481 RESID 29 (K): N 117.208 117.208 118.409 -1.201 RESID 29 (K): HA 3.899 3.899 4.204 -0.305 RESID 29 (K): CA 56.736 56.736 58.471 -1.735 RESID 29 (K): CB 29.937 29.937 33.027 -3.090 RESID 29 (K): H 7.435 7.435 7.645 -0.210 RESID 30 (L): N 119.982 119.982 120.704 -0.722 RESID 30 (L): HA 4.000 4.000 4.053 -0.053 RESID 30 (L): CA 54.748 54.748 56.629 -1.881 RESID 30 (L): CB 39.846 39.846 40.461 -0.615 RESID 30 (L): H 7.693 7.693 7.799 -0.106 RESID 31 (A): N 122.483 122.483 121.222 1.261 RESID 31 (A): HA 3.821 3.821 3.719 0.102 RESID 31 (A): CA 52.359 52.359 54.812 -2.453 RESID 31 (A): CB 14.583 14.583 17.974 -3.391 RESID 31 (A): H 8.858 8.858 8.164 0.694 RESID 32 (L): N 115.222 115.222 114.625 0.597 RESID 32 (L): HA 3.980 3.980 4.331 -0.351 RESID 32 (L): CA 54.233 54.233 55.478 -1.245 RESID 32 (L): CB 39.599 39.599 42.035 -2.436 RESID 32 (L): H 7.094 7.094 7.443 -0.349 RESID 33 (K): N 116.981 116.981 120.342 -3.361 RESID 33 (K): HA 3.900 3.900 4.073 -0.173 RESID 33 (K): CA 55.142 55.142 58.039 -2.897 RESID 33 (K): CB 30.916 30.916 32.383 -1.467 RESID 33 (K): H 7.060 7.060 7.647 -0.587 RESID 34 (Y): N 114.312 114.312 114.699 -0.387 RESID 34 (Y): HA 4.612 4.612 4.651 -0.039 RESID 34 (Y): CA 54.242 54.242 56.919 -2.677 RESID 34 (Y): CB 37.084 37.084 38.207 -1.123 RESID 34 (Y): H 7.597 7.597 7.871 -0.274 RESID 35 (H): N 120.482 120.482 121.726 -1.244 RESID 35 (H): HA 3.885 3.885 4.917 -1.032 RESID 35 (H): CA 52.948 52.948 57.209 -4.261 RESID 35 (H): CB 27.909 27.909 31.940 -4.031 RESID 35 (H): H 7.975 7.975 7.537 0.438 RESID 36 (P): HA 4.117 4.117 4.613 -0.496 RESID 36 (P): CA 61.891 61.891 64.903 -3.012 RESID 36 (P): CB 29.520 29.520 32.175 -2.655 RESID 37 (D): N 118.527 118.527 119.431 -0.904 RESID 37 (D): HA 4.348 4.348 4.410 -0.062 RESID 37 (D): CA 53.106 53.106 56.835 -3.729 RESID 37 (D): CB 37.719 37.719 40.786 -3.067 RESID 37 (D): H 9.770 9.770 8.569 1.201 RESID 38 (K): N 117.586 117.586 116.579 1.007 RESID 38 (K): HA 4.283 4.283 4.639 -0.356 RESID 38 (K): CA 53.226 53.226 55.000 -1.774 RESID 38 (K): CB 31.080 31.080 33.679 -2.599 RESID 38 (K): H 7.791 7.791 7.747 0.044 RESID 39 (N): N 116.510 116.510 118.049 -1.539 RESID 39 (N): HA 5.010 5.010 5.125 -0.115 RESID 39 (N): CA 47.845 47.845 51.642 -3.797 RESID 39 (N): CB 36.745 36.745 39.815 -3.070 RESID 39 (N): H 7.916 7.916 7.714 0.202 RESID 40 (P): HA 4.426 4.426 4.662 -0.236 RESID 40 (P): CA 61.798 61.798 64.435 -2.637 RESID 40 (P): CB 29.565 29.565 32.173 -2.608 RESID 41 (N): N 115.783 115.783 116.077 -0.294 RESID 41 (N): HA 4.729 4.729 4.690 0.039 RESID 41 (N): CA 52.062 52.062 53.689 -1.627 RESID 41 (N): CB 36.392 36.392 38.151 -1.759 RESID 41 (N): H 8.391 8.391 8.134 0.257 RESID 42 (E): N 119.335 119.335 117.810 1.525 RESID 42 (E): HA 4.698 4.698 4.624 0.074 RESID 42 (E): CA 53.495 53.495 55.666 -2.171 RESID 42 (E): CB 26.836 26.836 31.088 -4.252 RESID 42 (E): H 7.580 7.580 7.989 -0.409 RESID 43 (G): N 107.551 107.551 109.535 -1.984 RESID 43 (G): CA 45.288 45.288 47.537 -2.249 RESID 43 (G): H 8.109 8.109 7.925 0.184 RESID 44 (E): N 121.709 121.709 120.061 1.648 RESID 44 (E): HA 4.051 4.051 4.090 -0.039 RESID 44 (E): CA 56.566 56.566 58.795 -2.229 RESID 44 (E): CB 26.360 26.360 29.187 -2.827 RESID 44 (E): H 8.443 8.443 8.594 -0.151 RESID 45 (K): N 120.647 120.647 120.567 0.080 RESID 45 (K): HA 3.914 3.914 3.977 -0.063 RESID 45 (K): CA 55.930 55.930 58.865 -2.935 RESID 45 (K): CB 29.047 29.047 31.962 -2.914 RESID 45 (K): H 7.839 7.839 7.369 0.470 RESID 46 (F): N 118.569 118.569 119.607 -1.038 RESID 46 (F): HA 3.994 3.994 4.087 -0.093 RESID 46 (F): CA 59.107 59.107 61.477 -2.370 RESID 46 (F): CB 36.084 36.084 39.017 -2.933 RESID 46 (F): H 8.346 8.346 7.806 0.540 RESID 47 (K): N 120.958 120.958 119.310 1.648 RESID 47 (K): HA 3.811 3.811 4.072 -0.261 RESID 47 (K): CA 57.143 57.143 59.151 -2.008 RESID 47 (K): CB 29.440 29.440 31.894 -2.454 RESID 47 (K): H 8.091 8.091 7.877 0.214 RESID 48 (Q): N 118.516 118.516 117.944 0.572 RESID 48 (Q): HA 3.986 3.986 4.223 -0.237 RESID 48 (Q): CA 56.373 56.373 58.620 -2.247 RESID 48 (Q): CB 25.927 25.927 29.154 -3.227 RESID 48 (Q): H 7.596 7.596 7.831 -0.235 RESID 49 (I): N 118.711 118.711 120.371 -1.660 RESID 49 (I): HA 3.528 3.528 3.695 -0.167 RESID 49 (I): CA 62.328 62.328 65.122 -2.794 RESID 49 (I): CB 35.884 35.884 37.603 -1.719 RESID 49 (I): H 7.939 7.939 7.936 0.003 RESID 50 (S): N 116.047 116.047 116.115 -0.068 RESID 50 (S): HA 3.922 3.922 4.023 -0.101 RESID 50 (S): CA 59.491 59.491 61.586 -2.095 RESID 50 (S): CB 59.808 59.808 62.771 -2.963 RESID 50 (S): H 8.020 8.020 8.625 -0.605 RESID 51 (Q): N 122.129 122.129 122.088 0.041 RESID 51 (Q): HA 3.777 3.777 3.866 -0.089 RESID 51 (Q): CA 55.978 55.978 58.535 -2.557 RESID 51 (Q): CB 25.891 25.891 28.649 -2.758 RESID 51 (Q): H 7.923 7.923 7.633 0.290 RESID 52 (A): N 119.308 119.308 121.386 -2.078 RESID 52 (A): HA 2.614 2.614 3.407 -0.793 RESID 52 (A): CA 51.441 51.441 54.611 -3.170 RESID 52 (A): CB 15.853 15.853 18.073 -2.220 RESID 52 (A): H 7.321 7.321 7.868 -0.547 RESID 53 (Y): N 115.555 115.555 120.242 -4.687 RESID 53 (Y): HA 3.610 3.610 4.009 -0.399 RESID 53 (Y): CA 59.020 59.020 60.053 -1.033 RESID 53 (Y): CB 36.715 36.715 38.136 -1.421 RESID 53 (Y): H 7.986 7.986 8.235 -0.249 RESID 54 (E): N 121.368 121.368 118.756 2.612 RESID 54 (E): HA 3.324 3.324 3.846 -0.522 RESID 54 (E): CA 56.871 56.871 58.537 -1.666 RESID 54 (E): CB 26.479 26.479 28.949 -2.470 RESID 54 (E): H 8.151 8.151 7.943 0.208 RESID 55 (V): N 115.901 115.901 117.359 -1.458 RESID 55 (V): HA 3.358 3.358 3.768 -0.410 RESID 55 (V): CA 63.088 63.088 64.667 -1.579 RESID 55 (V): CB 29.367 29.367 32.098 -2.731 RESID 55 (V): H 6.804 6.804 7.374 -0.570 RESID 56 (L): N 111.319 111.319 117.439 -6.120 RESID 56 (L): HA 3.551 3.551 4.115 -0.564 RESID 56 (L): CA 53.895 53.895 54.619 -0.724 RESID 56 (L): CB 40.086 40.086 39.752 0.334 RESID 56 (L): H 7.419 7.419 7.219 0.200 RESID 57 (S): N 108.463 108.463 113.190 -4.727 RESID 57 (S): HA 4.028 4.028 4.035 -0.007 RESID 57 (S): CA 56.549 56.549 59.826 -3.277 RESID 57 (S): CB 60.356 60.356 63.193 -2.837 RESID 57 (S): H 7.688 7.688 7.552 0.136 RESID 58 (D): N 124.374 124.374 120.610 3.764 RESID 58 (D): HA 4.650 4.650 4.730 -0.080 RESID 58 (D): CA 49.698 49.698 53.005 -3.307 RESID 58 (D): CB 40.799 40.799 43.535 -2.736 RESID 58 (D): H 6.864 6.864 7.174 -0.310 RESID 59 (A): N 127.320 127.320 129.322 -2.002 RESID 59 (A): HA 3.832 3.832 4.045 -0.212 RESID 59 (A): CA 53.276 53.276 55.393 -2.117 RESID 59 (A): CB 16.084 16.084 18.984 -2.900 RESID 59 (A): H 8.701 8.701 8.721 -0.020 RESID 60 (K): N 117.035 117.035 116.746 0.289 RESID 60 (K): HA 4.153 4.153 4.165 -0.012 RESID 60 (K): CA 55.928 55.928 58.888 -2.960 RESID 60 (K): CB 29.180 29.180 32.505 -3.325 RESID 60 (K): H 7.929 7.929 8.341 -0.412 RESID 61 (K): N 121.368 121.368 119.925 1.443 RESID 61 (K): HA 3.940 3.940 4.021 -0.081 RESID 61 (K): CA 57.395 57.395 59.391 -1.996 RESID 61 (K): CB 30.091 30.091 32.342 -2.251 RESID 61 (K): H 8.199 8.199 7.820 0.379 RESID 62 (R): N 122.685 122.685 120.232 2.453 RESID 62 (R): HA 3.654 3.654 4.003 -0.349 RESID 62 (R): CA 57.517 57.517 59.579 -2.062 RESID 62 (R): CB 27.137 27.137 30.013 -2.876 RESID 62 (R): H 9.319 9.319 8.389 0.930 RESID 63 (E): N 118.399 118.399 118.874 -0.475 RESID 63 (E): HA 4.081 4.081 4.082 -0.001 RESID 63 (E): CA 56.801 56.801 59.648 -2.847 RESID 63 (E): CB 27.009 27.009 29.375 -2.366 RESID 63 (E): H 7.560 7.560 8.289 -0.729 RESID 64 (L): N 118.074 118.074 119.392 -1.318 RESID 64 (L): HA 3.991 3.991 4.233 -0.242 RESID 64 (L): CA 55.055 55.055 56.215 -1.160 RESID 64 (L): CB 39.225 39.225 41.371 -2.146 RESID 64 (L): H 7.415 7.415 7.631 -0.216 RESID 65 (Y): N 122.761 122.761 122.029 0.732 RESID 65 (Y): HA 4.079 4.079 4.013 0.066 RESID 65 (Y): CA 58.905 58.905 62.071 -3.166 RESID 65 (Y): CB 36.148 36.148 38.023 -1.875 RESID 65 (Y): H 8.382 8.382 8.790 -0.408 RESID 66 (D): N 120.746 120.746 117.337 3.409 RESID 66 (D): HA 4.412 4.412 4.148 0.264 RESID 66 (D): CA 53.927 53.927 57.061 -3.134 RESID 66 (D): CB 37.777 37.777 41.232 -3.455 RESID 66 (D): H 9.010 9.010 8.489 0.521 RESID 67 (K): N 117.724 117.724 116.784 0.940 RESID 67 (K): HA 4.198 4.198 4.489 -0.291 RESID 67 (K): CA 54.612 54.612 55.681 -1.069 RESID 67 (K): CB 30.362 30.362 32.089 -1.727 RESID 67 (K): H 7.640 7.640 7.482 0.158 RESID 68 (G): N 107.203 107.203 107.564 -0.361 RESID 68 (G): CA 43.056 43.056 45.529 -2.473 RESID 68 (G): H 7.733 7.733 7.658 0.075 RESID 69 (G): N 108.442 108.442 110.036 -1.594 RESID 69 (G): CA 42.278 42.278 46.087 -3.809 RESID 69 (G): H 8.229 8.229 8.273 -0.044 RESID 70 (E): N 120.450 120.450 118.253 2.197 RESID 70 (E): HA 4.209 4.209 4.500 -0.291 RESID 70 (E): CA 53.932 53.932 55.352 -1.421 RESID 70 (E): CB 27.803 27.803 31.572 -3.769 RESID 70 (E): H 8.100 8.100 7.631 0.469 N HA C CA CB H RESID 3 (V): -2.874 0.145 ----- -4.447 -1.170 0.320 RESID 4 (K): -0.146 -0.458 ----- -2.087 -2.137 0.202 RESID 5 (E): 3.803 -0.083 ----- -2.428 -1.683 0.422 RESID 6 (T): -1.047 0.174 ----- -2.769 -2.675 0.656 RESID 7 (T): 2.544 0.493 ----- -2.194 -9.763 0.455 RESID 8 (Y): -2.401 0.040 ----- -4.963 -3.329 -0.266 RESID 9 (Y): -2.655 -0.453 ----- -2.618 -3.731 -1.055 RESID 10 (D): -0.071 -0.299 ----- -2.087 -2.712 -0.136 RESID 11 (V): -2.185 -0.168 ----- -3.146 -2.993 0.482 RESID 12 (L): -0.297 -0.081 ----- -2.728 -1.114 -0.789 RESID 13 (G): 1.671 ----- ----- -1.798 ----- -0.027 RESID 14 (V): -6.714 0.251 ----- -4.453 -0.879 -0.077 RESID 15 (K): -4.088 0.119 ----- -3.624 1.626 -0.328 RESID 16 (P): ----- -1.632 ----- -3.976 -2.743 ----- RESID 17 (N): -4.052 0.025 ----- -4.204 -3.836 -0.858 RESID 18 (A): 0.364 0.191 ----- -1.955 -2.558 0.434 RESID 19 (T): -1.228 0.086 ----- -2.651 -1.590 1.002 RESID 20 (Q): -1.978 -0.061 ----- -2.835 -2.986 0.107 RESID 21 (E): 0.966 -0.097 ----- -2.211 -2.770 -0.236 RESID 22 (E): -0.363 -0.239 ----- -1.969 -1.801 0.139 RESID 23 (L): 0.585 -0.131 ----- -2.619 -1.129 -0.331 RESID 24 (K): -0.173 0.117 ----- -2.335 -2.251 0.361 RESID 25 (K): 0.147 -0.131 ----- -1.705 -2.132 0.440 RESID 26 (A): 0.494 0.053 ----- -2.296 -2.424 -0.346 RESID 27 (Y): -3.172 -0.128 ----- -2.138 -1.524 -0.050 RESID 28 (R): 1.201 -0.276 ----- -2.046 -2.877 0.481 RESID 29 (K): -1.201 -0.305 ----- -1.735 -3.090 -0.210 RESID 30 (L): -0.722 -0.053 ----- -1.881 -0.615 -0.106 RESID 31 (A): 1.261 0.102 ----- -2.453 -3.391 0.694 RESID 32 (L): 0.597 -0.351 ----- -1.245 -2.436 -0.349 RESID 33 (K): -3.361 -0.173 ----- -2.897 -1.467 -0.587 RESID 34 (Y): -0.387 -0.039 ----- -2.677 -1.123 -0.274 RESID 35 (H): -1.244 -1.032 ----- -4.261 -4.031 0.438 RESID 36 (P): ----- -0.496 ----- -3.012 -2.655 ----- RESID 37 (D): -0.904 -0.062 ----- -3.729 -3.067 1.201 RESID 38 (K): 1.007 -0.356 ----- -1.774 -2.599 0.044 RESID 39 (N): -1.539 -0.115 ----- -3.797 -3.070 0.202 RESID 40 (P): ----- -0.236 ----- -2.637 -2.608 ----- RESID 41 (N): -0.294 0.039 ----- -1.627 -1.759 0.257 RESID 42 (E): 1.525 0.074 ----- -2.171 -4.252 -0.409 RESID 43 (G): -1.984 ----- ----- -2.249 ----- 0.184 RESID 44 (E): 1.648 -0.039 ----- -2.229 -2.827 -0.151 RESID 45 (K): 0.080 -0.063 ----- -2.935 -2.914 0.470 RESID 46 (F): -1.038 -0.093 ----- -2.370 -2.933 0.540 RESID 47 (K): 1.648 -0.261 ----- -2.008 -2.454 0.214 RESID 48 (Q): 0.572 -0.237 ----- -2.247 -3.227 -0.235 RESID 49 (I): -1.660 -0.167 ----- -2.794 -1.719 0.003 RESID 50 (S): -0.068 -0.101 ----- -2.095 -2.963 -0.605 RESID 51 (Q): 0.041 -0.089 ----- -2.557 -2.758 0.290 RESID 52 (A): -2.078 -0.793 ----- -3.170 -2.220 -0.547 RESID 53 (Y): -4.687 -0.399 ----- -1.033 -1.421 -0.249 RESID 54 (E): 2.612 -0.522 ----- -1.666 -2.470 0.208 RESID 55 (V): -1.458 -0.410 ----- -1.579 -2.731 -0.570 RESID 56 (L): -6.120 -0.564 ----- -0.724 0.334 0.200 RESID 57 (S): -4.727 -0.007 ----- -3.277 -2.837 0.136 RESID 58 (D): 3.764 -0.080 ----- -3.307 -2.736 -0.310 RESID 59 (A): -2.002 -0.212 ----- -2.117 -2.900 -0.020 RESID 60 (K): 0.289 -0.012 ----- -2.960 -3.325 -0.412 RESID 61 (K): 1.443 -0.081 ----- -1.996 -2.251 0.379 RESID 62 (R): 2.453 -0.349 ----- -2.062 -2.876 0.930 RESID 63 (E): -0.475 -0.001 ----- -2.847 -2.366 -0.729 RESID 64 (L): -1.318 -0.242 ----- -1.160 -2.146 -0.216 RESID 65 (Y): 0.732 0.066 ----- -3.166 -1.875 -0.408 RESID 66 (D): 3.409 0.264 ----- -3.134 -3.455 0.521 RESID 67 (K): 0.940 -0.291 ----- -1.069 -1.727 0.158 RESID 68 (G): -0.361 ----- ----- -2.473 ----- 0.075 RESID 69 (G): -1.594 ----- ----- -3.809 ----- -0.044 RESID 70 (E): 2.197 -0.291 ----- -1.421 -3.769 0.469 DATA CS_STAT_INFO N RMS: 2.241 ppm Count: 66 Average Difference: 0.500 +/- 2.202 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 65 Average Difference: 0.165 +/- 0.309 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: 2.678 ppm Count: 69 Average Difference: 2.533 +/- 0.875 ppm DATA CS_STAT_INFO CB RMS: 2.837 ppm Count: 65 Average Difference: 2.501 +/- 1.349 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 66 Average Difference: -0.035 +/- 0.452 ppm