For BMRB entry 19198: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.996 120.996 121.856 -0.860 RESID 3 (D): H 8.416 8.416 8.305 0.111 RESID 4 (R): N 120.957 120.957 120.419 0.538 RESID 4 (R): H 8.187 8.187 7.933 0.254 RESID 5 (K): N 122.746 122.746 122.010 0.736 RESID 5 (K): HA 4.209 4.209 4.209 0.000 RESID 5 (K): CA 53.562 53.562 56.492 -2.930 RESID 5 (K): CB 30.595 30.595 31.886 -1.291 RESID 5 (K): H 8.223 8.223 8.101 0.122 RESID 6 (L): N 124.432 124.432 126.087 -1.655 RESID 6 (L): HA 4.345 4.345 4.638 -0.293 RESID 6 (L): CA 52.051 52.051 54.319 -2.268 RESID 6 (L): CB 39.833 39.833 42.239 -2.406 RESID 6 (L): H 8.258 8.258 8.532 -0.274 RESID 7 (M): N 122.420 122.420 122.417 0.003 RESID 7 (M): HA 4.529 4.529 4.718 -0.189 RESID 7 (M): CA 52.288 52.288 54.138 -1.850 RESID 7 (M): CB 30.827 30.827 33.457 -2.630 RESID 7 (M): H 8.284 8.284 8.333 -0.049 RESID 8 (K): N 124.204 124.204 120.202 4.002 RESID 8 (K): HA 4.461 4.461 4.653 -0.192 RESID 8 (K): CA 53.986 53.986 56.048 -2.062 RESID 8 (K): CB 31.771 31.771 32.943 -1.172 RESID 8 (K): H 9.420 9.420 8.500 0.920 RESID 9 (T): N 113.488 113.488 107.242 6.246 RESID 9 (T): HA 4.366 4.366 4.811 -0.445 RESID 9 (T): CA 57.964 57.964 59.915 -1.951 RESID 9 (T): CB 68.912 68.912 71.680 -2.768 RESID 9 (T): H 8.817 8.817 7.910 0.907 RESID 10 (Q): N 121.509 121.509 120.425 1.084 RESID 10 (Q): HA 3.012 3.012 3.378 -0.366 RESID 10 (Q): CA 57.666 57.666 59.182 -1.516 RESID 10 (Q): CB 24.850 24.850 28.150 -3.300 RESID 10 (Q): H 8.586 8.586 8.687 -0.101 RESID 11 (E): N 121.406 121.406 120.087 1.319 RESID 11 (E): HA 3.801 3.801 3.986 -0.185 RESID 11 (E): CA 57.739 57.739 59.717 -1.978 RESID 11 (E): CB 26.332 26.332 28.947 -2.615 RESID 11 (E): H 8.998 8.998 8.385 0.613 RESID 12 (E): N 120.601 120.601 120.148 0.453 RESID 12 (E): HA 3.864 3.864 4.033 -0.169 RESID 12 (E): CA 56.542 56.542 59.363 -2.821 RESID 12 (E): CB 27.796 27.796 29.742 -1.946 RESID 12 (E): H 7.688 7.688 8.137 -0.449 RESID 13 (L): N 117.867 117.867 118.912 -1.045 RESID 13 (L): HA 3.755 3.755 4.258 -0.502 RESID 13 (L): CA 54.855 54.855 58.316 -3.461 RESID 13 (L): CB 40.140 40.140 40.918 -0.778 RESID 13 (L): H 8.172 8.172 8.636 -0.464 RESID 14 (T): N 115.136 115.136 115.444 -0.308 RESID 14 (T): HA 3.256 3.256 4.034 -0.778 RESID 14 (T): CA 64.768 64.768 67.186 -2.418 RESID 14 (T): CB 65.545 65.545 68.501 -2.957 RESID 14 (T): H 8.166 8.166 7.445 0.721 RESID 15 (E): N 120.674 120.674 121.487 -0.813 RESID 15 (E): HA 3.857 3.857 4.065 -0.208 RESID 15 (E): CA 56.467 56.467 58.981 -2.514 RESID 15 (E): CB 26.370 26.370 29.058 -2.688 RESID 15 (E): H 7.504 7.504 8.362 -0.858 RESID 16 (I): N 119.946 119.946 120.797 -0.851 RESID 16 (I): HA 3.602 3.602 3.467 0.135 RESID 16 (I): CA 62.428 62.428 65.529 -3.101 RESID 16 (I): CB 35.913 35.913 37.777 -1.864 RESID 16 (I): H 7.162 7.162 8.538 -1.376 RESID 17 (V): N 120.087 120.087 119.248 0.839 RESID 17 (V): HA 3.001 3.001 3.939 -0.938 RESID 17 (V): CA 64.706 64.706 67.084 -2.378 RESID 17 (V): CB 28.391 28.391 31.485 -3.095 RESID 17 (V): H 7.539 7.539 7.543 -0.004 RESID 18 (R): N 121.099 121.099 120.142 0.957 RESID 18 (R): HA 3.438 3.438 4.065 -0.627 RESID 18 (R): CA 57.834 57.834 60.010 -2.176 RESID 18 (R): CB 27.388 27.388 30.109 -2.721 RESID 18 (R): H 8.708 8.708 8.661 0.047 RESID 19 (D): N 118.955 118.955 118.926 0.029 RESID 19 (D): HA 4.215 4.215 4.381 -0.166 RESID 19 (D): CA 54.604 54.604 57.213 -2.609 RESID 19 (D): CB 37.705 37.705 40.676 -2.971 RESID 19 (D): H 8.286 8.286 8.332 -0.046 RESID 20 (H): N 116.419 116.419 117.607 -1.188 RESID 20 (H): HA 4.147 4.147 4.319 -0.172 RESID 20 (H): CA 56.243 56.243 58.728 -2.485 RESID 20 (H): CB 26.196 26.196 30.046 -3.850 RESID 20 (H): H 7.532 7.532 7.826 -0.294 RESID 21 (F): N 116.347 116.347 120.420 -4.073 RESID 21 (F): HA 4.463 4.463 4.468 -0.005 RESID 21 (F): CA 58.279 58.279 59.604 -1.325 RESID 21 (F): CB 36.780 36.780 38.694 -1.914 RESID 21 (F): H 7.983 7.983 8.409 -0.426 RESID 22 (S): N 116.555 116.555 114.419 2.136 RESID 22 (S): HA 4.541 4.541 4.282 0.259 RESID 22 (S): CA 59.013 59.013 61.080 -2.067 RESID 22 (S): CB 60.225 60.225 63.169 -2.944 RESID 22 (S): H 8.578 8.578 8.294 0.284 RESID 23 (D): N 118.564 118.564 119.252 -0.688 RESID 23 (D): HA 4.581 4.581 4.722 -0.141 RESID 23 (D): CA 52.796 52.796 54.510 -1.714 RESID 23 (D): CB 38.460 38.460 41.600 -3.140 RESID 23 (D): H 7.246 7.246 7.915 -0.669 RESID 24 (M): N 116.378 116.378 116.983 -0.605 RESID 24 (M): HA 4.207 4.207 4.792 -0.585 RESID 24 (M): CA 53.696 53.696 55.295 -1.599 RESID 24 (M): CB 32.101 32.101 34.981 -2.880 RESID 24 (M): H 7.958 7.958 8.014 -0.056 RESID 25 (G): N 107.470 107.470 107.157 0.313 RESID 25 (G): CA 42.230 42.230 45.476 -3.246 RESID 25 (G): H 7.475 7.475 7.651 -0.176 RESID 26 (E): N 117.869 117.869 118.667 -0.798 RESID 26 (E): HA 4.452 4.452 4.407 0.045 RESID 26 (E): CA 52.851 52.851 54.736 -1.885 RESID 26 (E): CB 27.412 27.412 32.384 -4.972 RESID 26 (E): H 8.397 8.397 7.397 1.000 RESID 27 (I): N 129.460 129.460 123.599 5.861 RESID 27 (I): HA 3.206 3.206 4.038 -0.832 RESID 27 (I): CA 61.133 61.133 61.162 -0.029 RESID 27 (I): CB 36.987 36.987 38.635 -1.648 RESID 27 (I): H 8.980 8.980 8.400 0.580 RESID 28 (A): N 131.875 131.875 131.297 0.578 RESID 28 (A): HA 4.492 4.492 4.285 0.207 RESID 28 (A): CA 50.949 50.949 54.223 -3.274 RESID 28 (A): CB 17.101 17.101 19.743 -2.642 RESID 28 (A): H 9.208 9.208 8.831 0.377 RESID 29 (T): N 112.070 112.070 113.837 -1.767 RESID 29 (T): HA 4.346 4.346 4.467 -0.121 RESID 29 (T): CA 58.963 58.963 61.647 -2.684 RESID 29 (T): CB 69.475 69.475 71.086 -1.611 RESID 29 (T): H 7.803 7.803 7.802 0.001 RESID 30 (L): N 129.754 129.754 126.579 3.175 RESID 30 (L): HA 4.878 4.878 4.840 0.038 RESID 30 (L): CA 52.316 52.316 54.119 -1.803 RESID 30 (L): CB 42.195 42.195 43.910 -1.716 RESID 30 (L): H 8.388 8.388 8.543 -0.155 RESID 31 (Y): N 124.642 124.642 124.083 0.559 RESID 31 (Y): HA 5.108 5.108 4.816 0.292 RESID 31 (Y): CA 52.174 52.174 55.869 -3.695 RESID 31 (Y): CB 38.406 38.406 38.971 -0.565 RESID 31 (Y): H 8.837 8.837 8.748 0.089 RESID 32 (V): N 121.165 121.165 120.480 0.685 RESID 32 (V): HA 4.083 4.083 4.243 -0.160 RESID 32 (V): CA 59.645 59.645 61.618 -1.973 RESID 32 (V): CB 32.016 32.016 34.805 -2.789 RESID 32 (V): H 8.684 8.684 8.368 0.316 RESID 33 (Q): N 126.911 126.911 125.730 1.181 RESID 33 (Q): HA 4.462 4.462 4.346 0.116 RESID 33 (Q): CA 54.266 54.266 56.057 -1.792 RESID 33 (Q): CB 28.717 28.717 30.416 -1.699 RESID 33 (Q): H 9.633 9.633 8.396 1.237 RESID 34 (V): N 117.041 117.041 118.580 -1.539 RESID 34 (V): HA 4.313 4.313 4.308 0.005 RESID 34 (V): CA 59.270 59.270 62.252 -2.982 RESID 34 (V): CB 33.725 33.725 33.744 -0.019 RESID 34 (V): H 7.840 7.840 7.272 0.568 RESID 35 (Y): N 128.263 128.263 129.500 -1.237 RESID 35 (Y): HA 5.415 5.415 4.862 0.553 RESID 35 (Y): CA 52.594 52.594 55.565 -2.971 RESID 35 (Y): CB 38.583 38.583 40.704 -2.121 RESID 35 (Y): H 8.580 8.580 8.359 0.221 RESID 36 (E): N 129.574 129.574 127.445 2.129 RESID 36 (E): HA 4.403 4.403 4.387 0.016 RESID 36 (E): CA 51.421 51.421 55.192 -3.771 RESID 36 (E): CB 28.035 28.035 28.379 -0.344 RESID 36 (E): H 8.118 8.118 8.843 -0.725 RESID 37 (S): N 121.805 121.805 116.789 5.016 RESID 37 (S): HA 3.754 3.754 4.090 -0.336 RESID 37 (S): CA 57.817 57.817 59.123 -1.306 RESID 37 (S): CB 60.041 60.041 62.916 -2.875 RESID 37 (S): H 8.312 8.312 8.019 0.293 RESID 38 (S): N 116.337 116.337 114.437 1.900 RESID 38 (S): HA 4.214 4.214 4.627 -0.413 RESID 38 (S): CA 58.237 58.237 58.413 -0.176 RESID 38 (S): CB 60.243 60.243 64.029 -3.786 RESID 38 (S): H 8.389 8.389 7.931 0.458 RESID 39 (L): N 119.070 119.070 120.524 -1.454 RESID 39 (L): HA 4.414 4.414 4.586 -0.172 RESID 39 (L): CA 51.365 51.365 53.521 -2.156 RESID 39 (L): CB 40.504 40.504 45.630 -5.126 RESID 39 (L): H 6.905 6.905 7.245 -0.340 RESID 40 (E): N 118.837 118.837 120.275 -1.438 RESID 40 (E): HA 3.781 3.781 4.686 -0.905 RESID 40 (E): CA 54.621 54.621 55.668 -1.047 RESID 40 (E): CB 26.307 26.307 29.414 -3.107 RESID 40 (E): H 7.814 7.814 8.598 -0.784 RESID 41 (S): N 110.546 110.546 116.231 -5.685 RESID 41 (S): HA 5.730 5.730 5.473 0.257 RESID 41 (S): CA 52.696 52.696 56.541 -3.845 RESID 41 (S): CB 63.820 63.820 65.909 -2.089 RESID 41 (S): H 7.452 7.452 8.284 -0.832 RESID 42 (L): N 124.649 124.649 123.849 0.800 RESID 42 (L): HA 5.384 5.384 4.814 0.570 RESID 42 (L): CA 51.231 51.231 55.056 -3.825 RESID 42 (L): CB 46.451 46.451 45.785 0.666 RESID 42 (L): H 9.281 9.281 8.290 0.991 RESID 43 (V): N 125.093 125.093 124.244 0.849 RESID 43 (V): HA 4.629 4.629 5.158 -0.529 RESID 43 (V): CA 58.185 58.185 60.522 -2.337 RESID 43 (V): CB 33.136 33.136 35.407 -2.271 RESID 43 (V): H 8.849 8.849 7.990 0.859 RESID 44 (G): N 114.807 114.807 111.386 3.421 RESID 44 (G): CA 43.685 43.685 45.264 -1.579 RESID 44 (G): H 7.156 7.156 8.629 -1.473 RESID 45 (G): N 117.443 117.443 109.958 7.485 RESID 45 (G): CA 43.268 43.268 46.145 -2.877 RESID 45 (G): H 8.582 8.582 7.843 0.739 RESID 46 (V): N 117.075 117.075 117.991 -0.916 RESID 46 (V): HA 4.726 4.726 4.483 0.243 RESID 46 (V): CA 56.843 56.843 61.096 -4.253 RESID 46 (V): CB 33.568 33.568 34.714 -1.146 RESID 46 (V): H 8.875 8.875 8.527 0.348 RESID 47 (I): N 125.899 125.899 127.242 -1.343 RESID 47 (I): HA 4.778 4.778 4.534 0.244 RESID 47 (I): CB 37.664 37.664 39.413 -1.749 RESID 47 (I): H 8.765 8.765 8.232 0.533 RESID 48 (F): N 126.624 126.624 127.558 -0.934 RESID 48 (F): HA 4.777 4.777 4.959 -0.182 RESID 48 (F): CA 56.162 56.162 56.128 0.034 RESID 48 (F): CB 38.742 38.742 40.649 -1.907 RESID 48 (F): H 9.269 9.269 8.271 0.998 RESID 49 (E): N 123.550 123.550 122.843 0.707 RESID 49 (E): HA 4.021 4.021 3.981 0.040 RESID 49 (E): CA 56.574 56.574 59.718 -3.144 RESID 49 (E): CB 26.939 26.939 29.447 -2.508 RESID 49 (E): H 9.331 9.331 8.760 0.571 RESID 50 (D): N 113.383 113.383 116.454 -3.071 RESID 50 (D): HA 4.443 4.443 4.678 -0.235 RESID 50 (D): CA 51.307 51.307 54.102 -2.795 RESID 50 (D): CB 38.062 38.062 41.387 -3.325 RESID 50 (D): H 7.674 7.674 8.145 -0.471 RESID 51 (G): N 107.745 107.745 108.520 -0.775 RESID 51 (G): CA 42.245 42.245 45.127 -2.882 RESID 51 (G): H 7.884 7.884 7.718 0.166 RESID 52 (R): N 120.713 120.713 120.239 0.474 RESID 52 (R): HA 4.292 4.292 4.455 -0.163 RESID 52 (R): CA 55.314 55.314 54.469 0.845 RESID 52 (R): CB 29.759 29.759 30.947 -1.188 RESID 52 (R): H 7.880 7.880 7.934 -0.054 RESID 53 (H): N 120.216 120.216 124.727 -4.511 RESID 53 (H): HA 5.671 5.671 5.042 0.629 RESID 53 (H): CA 50.579 50.579 54.879 -4.300 RESID 53 (H): CB 29.165 29.165 30.839 -1.674 RESID 53 (H): H 8.961 8.961 8.467 0.494 RESID 54 (Y): N 121.480 121.480 127.130 -5.650 RESID 54 (Y): HA 5.574 5.574 5.178 0.396 RESID 54 (Y): CA 53.397 53.397 56.444 -3.047 RESID 54 (Y): CB 39.788 39.788 42.065 -2.277 RESID 54 (Y): H 9.259 9.259 8.900 0.359 RESID 55 (T): N 113.818 113.818 114.157 -0.339 RESID 55 (T): HA 5.013 5.013 4.472 0.541 RESID 55 (T): CA 57.994 57.994 61.955 -3.961 RESID 55 (T): CB 67.733 67.733 69.724 -1.991 RESID 55 (T): H 9.242 9.242 9.069 0.173 RESID 56 (F): HA 5.987 5.987 5.244 0.743 RESID 56 (F): CA 53.946 53.946 57.520 -3.574 RESID 56 (F): CB 42.416 42.416 43.576 -1.160 RESID 57 (V): N 120.407 120.407 126.743 -6.336 RESID 57 (V): HA 4.683 4.683 4.922 -0.239 RESID 57 (V): CA 59.696 59.696 60.059 -0.363 RESID 57 (V): CB 33.227 33.227 34.977 -1.750 RESID 57 (V): H 9.076 9.076 9.125 -0.049 RESID 58 (Y): N 131.325 131.325 130.830 0.495 RESID 58 (Y): HA 5.504 5.504 4.996 0.508 RESID 58 (Y): CA 53.883 53.883 55.035 -1.152 RESID 58 (Y): CB 38.558 38.558 39.023 -0.465 RESID 58 (Y): H 9.821 9.821 8.554 1.267 RESID 59 (E): N 123.904 123.904 127.957 -4.053 RESID 59 (E): HA 4.519 4.519 4.533 -0.014 RESID 59 (E): CA 52.718 52.718 54.425 -1.707 RESID 59 (E): CB 29.084 29.084 30.152 -1.068 RESID 59 (E): H 8.182 8.182 8.942 -0.760 RESID 60 (N): N 123.227 123.227 124.261 -1.034 RESID 60 (N): HA 4.247 4.247 3.954 0.293 RESID 60 (N): CA 51.876 51.876 57.214 -5.338 RESID 60 (N): CB 34.949 34.949 37.608 -2.659 RESID 60 (N): H 9.566 9.566 8.264 1.302 RESID 61 (E): N 107.647 107.647 116.117 -8.470 RESID 61 (E): HA 3.500 3.500 4.661 -1.161 RESID 61 (E): CA 54.765 54.765 56.244 -1.479 RESID 61 (E): CB 25.167 25.167 32.538 -7.371 RESID 61 (E): H 8.387 8.387 8.204 0.183 RESID 62 (D): N 119.350 119.350 123.385 -4.035 RESID 62 (D): HA 4.724 4.724 4.701 0.023 RESID 62 (D): CB 41.251 41.251 41.649 -0.398 RESID 62 (D): H 7.314 7.314 8.239 -0.925 RESID 63 (L): N 123.998 123.998 127.715 -3.717 RESID 63 (L): HA 5.037 5.037 4.902 0.135 RESID 63 (L): CA 51.075 51.075 53.784 -2.709 RESID 63 (L): CB 42.312 42.312 41.859 0.453 RESID 63 (L): H 8.226 8.226 8.497 -0.271 RESID 64 (V): N 127.167 127.167 122.928 4.239 RESID 64 (V): HA 4.361 4.361 3.902 0.459 RESID 64 (V): CA 58.470 58.470 62.333 -3.863 RESID 64 (V): CB 31.939 31.939 32.622 -0.683 RESID 64 (V): H 8.915 8.915 8.402 0.513 RESID 65 (Y): N 121.421 121.421 118.112 3.309 RESID 65 (Y): HA 5.893 5.893 5.146 0.747 RESID 65 (Y): CA 53.115 53.115 55.748 -2.634 RESID 65 (Y): CB 39.948 39.948 40.975 -1.027 RESID 65 (Y): H 8.207 8.207 7.872 0.335 RESID 66 (E): N 117.842 117.842 118.816 -0.974 RESID 66 (E): HA 4.793 4.793 4.714 0.079 RESID 66 (E): CB 30.949 30.949 33.841 -2.892 RESID 66 (E): H 8.875 8.875 8.809 0.066 RESID 67 (E): N 125.220 125.220 121.624 3.596 RESID 67 (E): HA 4.084 4.084 4.144 -0.060 RESID 67 (E): CA 54.157 54.157 57.327 -3.170 RESID 67 (E): CB 27.697 27.697 30.492 -2.795 RESID 67 (E): H 9.033 9.033 8.817 0.216 RESID 68 (E): N 127.058 127.058 125.599 1.459 RESID 68 (E): HA 4.358 4.358 4.287 0.071 RESID 68 (E): CA 53.193 53.193 56.201 -3.008 RESID 68 (E): CB 28.405 28.405 29.019 -0.614 RESID 68 (E): H 8.546 8.546 7.976 0.570 RESID 69 (V): N 125.782 125.782 121.195 4.587 RESID 69 (V): HA 4.046 4.046 4.558 -0.512 RESID 69 (V): CA 59.775 59.775 61.869 -2.094 RESID 69 (V): CB 30.174 30.174 32.470 -2.296 RESID 69 (V): H 8.422 8.422 8.103 0.319 N HA C CA CB H RESID 4 (R): 0.538 ----- ----- ----- ----- 0.254 RESID 5 (K): 0.736 0.000 ----- -2.930 -1.291 0.122 RESID 6 (L): -1.655 -0.293 ----- -2.268 -2.406 -0.274 RESID 7 (M): 0.003 -0.189 ----- -1.850 -2.630 -0.049 RESID 8 (K): 4.002 -0.192 ----- -2.062 -1.172 0.920 RESID 9 (T): 6.246 -0.445 ----- -1.951 -2.768 0.907 RESID 10 (Q): 1.084 -0.366 ----- -1.516 -3.300 -0.101 RESID 11 (E): 1.319 -0.185 ----- -1.978 -2.615 0.613 RESID 12 (E): 0.453 -0.169 ----- -2.821 -1.946 -0.449 RESID 13 (L): -1.045 -0.502 ----- -3.461 -0.778 -0.464 RESID 14 (T): -0.308 -0.778 ----- -2.418 -2.957 0.721 RESID 15 (E): -0.813 -0.208 ----- -2.514 -2.688 -0.858 RESID 16 (I): -0.851 0.135 ----- -3.101 -1.864 -1.376 RESID 17 (V): 0.839 -0.938 ----- -2.378 -3.095 -0.004 RESID 18 (R): 0.957 -0.627 ----- -2.176 -2.721 0.047 RESID 19 (D): 0.029 -0.166 ----- -2.609 -2.971 -0.046 RESID 20 (H): -1.188 -0.172 ----- -2.485 -3.850 -0.294 RESID 21 (F): -4.073 -0.005 ----- -1.325 -1.914 -0.426 RESID 22 (S): 2.136 0.259 ----- -2.067 -2.944 0.284 RESID 23 (D): -0.688 -0.141 ----- -1.714 -3.140 -0.669 RESID 24 (M): -0.605 -0.585 ----- -1.599 -2.880 -0.056 RESID 25 (G): 0.313 ----- ----- -3.246 ----- -0.176 RESID 26 (E): -0.798 0.045 ----- -1.885 -4.972 1.000 RESID 27 (I): 5.861 -0.832 ----- -0.029 -1.648 0.580 RESID 28 (A): 0.578 0.207 ----- -3.274 -2.642 0.377 RESID 29 (T): -1.767 -0.121 ----- -2.684 -1.611 0.001 RESID 30 (L): 3.175 0.038 ----- -1.803 -1.716 -0.155 RESID 31 (Y): 0.559 0.292 ----- -3.695 -0.565 0.089 RESID 32 (V): 0.685 -0.160 ----- -1.973 -2.789 0.316 RESID 33 (Q): 1.181 0.116 ----- -1.792 -1.699 1.237 RESID 34 (V): -1.539 0.005 ----- -2.982 -0.019 0.568 RESID 35 (Y): -1.237 0.553 ----- -2.971 -2.121 0.221 RESID 36 (E): 2.129 0.016 ----- -3.771 -0.344 -0.725 RESID 37 (S): 5.016 -0.336 ----- -1.306 -2.875 0.293 RESID 38 (S): 1.900 -0.413 ----- -0.176 -3.786 0.458 RESID 39 (L): -1.454 -0.172 ----- -2.156 -5.126 -0.340 RESID 40 (E): -1.438 -0.905 ----- -1.047 -3.107 -0.784 RESID 41 (S): -5.685 0.257 ----- -3.845 -2.089 -0.832 RESID 42 (L): 0.800 0.570 ----- -3.825 0.666 0.991 RESID 43 (V): 0.849 -0.529 ----- -2.337 -2.271 0.859 RESID 44 (G): 3.421 ----- ----- -1.579 ----- -1.473 RESID 45 (G): 7.485 ----- ----- -2.877 ----- 0.739 RESID 46 (V): -0.916 0.243 ----- -4.253 -1.146 0.348 RESID 47 (I): -1.343 0.244 ----- ----- -1.749 0.533 RESID 48 (F): -0.934 -0.182 ----- 0.034 -1.907 0.998 RESID 49 (E): 0.707 0.040 ----- -3.144 -2.508 0.571 RESID 50 (D): -3.071 -0.235 ----- -2.795 -3.325 -0.471 RESID 51 (G): -0.775 ----- ----- -2.882 ----- 0.166 RESID 52 (R): 0.474 -0.163 ----- 0.845 -1.188 -0.054 RESID 53 (H): -4.511 0.629 ----- -4.300 -1.674 0.494 RESID 54 (Y): -5.650 0.396 ----- -3.047 -2.277 0.359 RESID 55 (T): -0.339 0.541 ----- -3.961 -1.991 0.173 RESID 56 (F): ----- 0.743 ----- -3.574 -1.160 ----- RESID 57 (V): -6.336 -0.239 ----- -0.363 -1.750 -0.049 RESID 58 (Y): 0.495 0.508 ----- -1.152 -0.465 1.267 RESID 59 (E): -4.053 -0.014 ----- -1.707 -1.068 -0.760 RESID 60 (N): -1.034 0.293 ----- -5.338 -2.659 1.302 RESID 61 (E): -8.470 -1.161 ----- -1.479 -7.371 0.183 RESID 62 (D): -4.035 0.023 ----- ----- -0.398 -0.925 RESID 63 (L): -3.717 0.135 ----- -2.709 0.453 -0.271 RESID 64 (V): 4.239 0.459 ----- -3.863 -0.683 0.513 RESID 65 (Y): 3.309 0.747 ----- -2.634 -1.027 0.335 RESID 66 (E): -0.974 0.079 ----- ----- -2.892 0.066 RESID 67 (E): 3.596 -0.060 ----- -3.170 -2.795 0.216 RESID 68 (E): 1.459 0.071 ----- -3.008 -0.614 0.570 RESID 69 (V): 4.587 -0.512 ----- -2.094 -2.296 0.319 DATA CS_STAT_INFO N RMS: 2.954 ppm Count: 66 Average Difference: 0.015 +/- 2.977 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 61 Average Difference: 0.071 +/- 0.415 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: 2.658 ppm Count: 62 Average Difference: 2.404 +/- 1.141 ppm DATA CS_STAT_INFO CB RMS: 2.528 ppm Count: 61 Average Difference: 2.150 +/- 1.341 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 66 Average Difference: -0.122 +/- 0.607 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.996 120.996 119.071 1.925 RESID 3 (D): H 8.416 8.416 8.403 0.013 RESID 4 (R): N 120.957 120.957 119.950 1.007 RESID 4 (R): H 8.187 8.187 7.634 0.553 RESID 5 (K): N 122.746 122.746 120.673 2.073 RESID 5 (K): HA 4.209 4.209 4.465 -0.256 RESID 5 (K): CA 53.562 53.562 56.195 -2.633 RESID 5 (K): CB 30.595 30.595 34.473 -3.878 RESID 5 (K): H 8.223 8.223 7.961 0.262 RESID 6 (L): N 124.432 124.432 123.093 1.339 RESID 6 (L): HA 4.345 4.345 4.939 -0.594 RESID 6 (L): CA 52.051 52.051 53.759 -1.708 RESID 6 (L): CB 39.833 39.833 44.166 -4.333 RESID 6 (L): H 8.258 8.258 8.167 0.091 RESID 7 (M): N 122.420 122.420 117.942 4.478 RESID 7 (M): HA 4.529 4.529 4.944 -0.415 RESID 7 (M): CA 52.288 52.288 54.283 -1.996 RESID 7 (M): CB 30.827 30.827 34.069 -3.242 RESID 7 (M): H 8.284 8.284 8.150 0.134 RESID 8 (K): N 124.204 124.204 121.237 2.967 RESID 8 (K): HA 4.461 4.461 4.338 0.123 RESID 8 (K): CA 53.986 53.986 56.554 -2.568 RESID 8 (K): CB 31.771 31.771 32.843 -1.072 RESID 8 (K): H 9.420 9.420 8.412 1.008 RESID 9 (T): N 113.488 113.488 112.201 1.287 RESID 9 (T): HA 4.366 4.366 4.515 -0.149 RESID 9 (T): CA 57.964 57.964 60.839 -2.875 RESID 9 (T): CB 68.912 68.912 70.341 -1.429 RESID 9 (T): H 8.817 8.817 8.159 0.658 RESID 10 (Q): N 121.509 121.509 120.444 1.065 RESID 10 (Q): HA 3.012 3.012 3.725 -0.713 RESID 10 (Q): CA 57.666 57.666 59.983 -2.317 RESID 10 (Q): CB 24.850 24.850 27.867 -3.017 RESID 10 (Q): H 8.586 8.586 8.484 0.102 RESID 11 (E): N 121.406 121.406 119.592 1.814 RESID 11 (E): HA 3.801 3.801 3.885 -0.084 RESID 11 (E): CA 57.739 57.739 59.778 -2.038 RESID 11 (E): CB 26.332 26.332 29.344 -3.012 RESID 11 (E): H 8.998 8.998 8.555 0.443 RESID 12 (E): N 120.601 120.601 119.379 1.222 RESID 12 (E): HA 3.864 3.864 3.958 -0.094 RESID 12 (E): CA 56.542 56.542 59.621 -3.079 RESID 12 (E): CB 27.796 27.796 29.507 -1.711 RESID 12 (E): H 7.688 7.688 8.112 -0.424 RESID 13 (L): N 117.867 117.867 118.480 -0.613 RESID 13 (L): HA 3.755 3.755 4.029 -0.274 RESID 13 (L): CA 54.855 54.855 57.962 -3.107 RESID 13 (L): CB 40.140 40.140 41.387 -1.247 RESID 13 (L): H 8.172 8.172 7.785 0.387 RESID 14 (T): N 115.136 115.136 115.529 -0.393 RESID 14 (T): HA 3.256 3.256 3.911 -0.655 RESID 14 (T): CA 64.768 64.768 67.261 -2.493 RESID 14 (T): CB 65.545 65.545 68.289 -2.744 RESID 14 (T): H 8.166 8.166 8.231 -0.065 RESID 15 (E): N 120.674 120.674 121.672 -0.998 RESID 15 (E): HA 3.857 3.857 4.105 -0.248 RESID 15 (E): CA 56.467 56.467 59.269 -2.802 RESID 15 (E): CB 26.370 26.370 29.339 -2.969 RESID 15 (E): H 7.504 7.504 8.195 -0.691 RESID 16 (I): N 119.946 119.946 120.772 -0.826 RESID 16 (I): HA 3.602 3.602 3.580 0.022 RESID 16 (I): CA 62.428 62.428 65.654 -3.226 RESID 16 (I): CB 35.913 35.913 37.620 -1.706 RESID 16 (I): H 7.162 7.162 8.468 -1.306 RESID 17 (V): N 120.087 120.087 118.369 1.718 RESID 17 (V): HA 3.001 3.001 3.257 -0.256 RESID 17 (V): CA 64.706 64.706 66.307 -1.601 RESID 17 (V): CB 28.391 28.391 30.991 -2.600 RESID 17 (V): H 7.539 7.539 7.197 0.342 RESID 18 (R): N 121.099 121.099 119.131 1.968 RESID 18 (R): HA 3.438 3.438 4.168 -0.730 RESID 18 (R): CA 57.834 57.834 59.303 -1.469 RESID 18 (R): CB 27.388 27.388 30.258 -2.870 RESID 18 (R): H 8.708 8.708 8.167 0.541 RESID 19 (D): N 118.955 118.955 119.863 -0.908 RESID 19 (D): HA 4.215 4.215 4.461 -0.246 RESID 19 (D): CA 54.604 54.604 57.012 -2.408 RESID 19 (D): CB 37.705 37.705 40.915 -3.210 RESID 19 (D): H 8.286 8.286 8.256 0.030 RESID 20 (H): N 116.419 116.419 115.111 1.308 RESID 20 (H): HA 4.147 4.147 4.589 -0.442 RESID 20 (H): CA 56.243 56.243 57.228 -0.985 RESID 20 (H): CB 26.196 26.196 30.368 -4.172 RESID 20 (H): H 7.532 7.532 7.867 -0.335 RESID 21 (F): N 116.347 116.347 118.998 -2.651 RESID 21 (F): HA 4.463 4.463 4.783 -0.320 RESID 21 (F): CA 58.279 58.279 57.202 1.077 RESID 21 (F): CB 36.780 36.780 40.680 -3.900 RESID 21 (F): H 7.983 7.983 8.160 -0.177 RESID 22 (S): N 116.555 116.555 118.058 -1.503 RESID 22 (S): HA 4.541 4.541 4.218 0.323 RESID 22 (S): CA 59.013 59.013 61.441 -2.429 RESID 22 (S): CB 60.225 60.225 63.030 -2.805 RESID 22 (S): H 8.578 8.578 7.844 0.734 RESID 23 (D): N 118.564 118.564 121.150 -2.586 RESID 23 (D): HA 4.581 4.581 4.651 -0.070 RESID 23 (D): CA 52.796 52.796 55.679 -2.883 RESID 23 (D): CB 38.460 38.460 41.049 -2.589 RESID 23 (D): H 7.246 7.246 8.547 -1.301 RESID 24 (M): N 116.378 116.378 117.155 -0.777 RESID 24 (M): HA 4.207 4.207 4.464 -0.257 RESID 24 (M): CA 53.696 53.696 55.380 -1.684 RESID 24 (M): CB 32.101 32.101 34.035 -1.934 RESID 24 (M): H 7.958 7.958 7.451 0.507 RESID 25 (G): N 107.470 107.470 108.731 -1.261 RESID 25 (G): CA 42.230 42.230 44.583 -2.353 RESID 25 (G): H 7.475 7.475 7.426 0.049 RESID 26 (E): N 117.869 117.869 119.859 -1.990 RESID 26 (E): HA 4.452 4.452 4.266 0.186 RESID 26 (E): CA 52.851 52.851 54.867 -2.016 RESID 26 (E): CB 27.412 27.412 28.352 -0.940 RESID 26 (E): H 8.397 8.397 8.182 0.215 RESID 27 (I): N 129.460 129.460 124.138 5.322 RESID 27 (I): HA 3.206 3.206 3.658 -0.452 RESID 27 (I): CA 61.133 61.133 62.815 -1.682 RESID 27 (I): CB 36.987 36.987 38.010 -1.023 RESID 27 (I): H 8.980 8.980 7.616 1.364 RESID 28 (A): N 131.875 131.875 128.774 3.101 RESID 28 (A): HA 4.492 4.492 4.578 -0.086 RESID 28 (A): CA 50.949 50.949 52.450 -1.501 RESID 28 (A): CB 17.101 17.101 21.153 -4.052 RESID 28 (A): H 9.208 9.208 8.929 0.279 RESID 29 (T): N 112.070 112.070 116.023 -3.953 RESID 29 (T): HA 4.346 4.346 4.613 -0.267 RESID 29 (T): CA 58.963 58.963 62.152 -3.189 RESID 29 (T): CB 69.475 69.475 69.826 -0.352 RESID 29 (T): H 7.803 7.803 8.217 -0.414 RESID 30 (L): N 129.754 129.754 129.610 0.144 RESID 30 (L): HA 4.878 4.878 4.901 -0.023 RESID 30 (L): CA 52.316 52.316 54.644 -2.328 RESID 30 (L): CB 42.195 42.195 42.635 -0.440 RESID 30 (L): H 8.388 8.388 8.775 -0.387 RESID 31 (Y): N 124.642 124.642 125.911 -1.269 RESID 31 (Y): HA 5.108 5.108 4.834 0.274 RESID 31 (Y): CA 52.174 52.174 56.500 -4.326 RESID 31 (Y): CB 38.406 38.406 39.727 -1.321 RESID 31 (Y): H 8.837 8.837 8.631 0.206 RESID 32 (V): N 121.165 121.165 120.306 0.859 RESID 32 (V): HA 4.083 4.083 4.281 -0.198 RESID 32 (V): CA 59.645 59.645 60.905 -1.260 RESID 32 (V): CB 32.016 32.016 34.262 -2.246 RESID 32 (V): H 8.684 8.684 8.097 0.587 RESID 33 (Q): N 126.911 126.911 125.731 1.180 RESID 33 (Q): HA 4.462 4.462 4.361 0.101 RESID 33 (Q): CA 54.266 54.266 56.127 -1.861 RESID 33 (Q): CB 28.717 28.717 29.191 -0.474 RESID 33 (Q): H 9.633 9.633 8.358 1.275 RESID 34 (V): N 117.041 117.041 112.955 4.086 RESID 34 (V): HA 4.313 4.313 4.417 -0.104 RESID 34 (V): CA 59.270 59.270 61.062 -1.792 RESID 34 (V): CB 33.725 33.725 33.310 0.415 RESID 34 (V): H 7.840 7.840 7.283 0.557 RESID 35 (Y): N 128.263 128.263 127.752 0.511 RESID 35 (Y): HA 5.415 5.415 5.110 0.305 RESID 35 (Y): CA 52.594 52.594 55.618 -3.024 RESID 35 (Y): CB 38.583 38.583 40.958 -2.375 RESID 35 (Y): H 8.580 8.580 8.429 0.151 RESID 36 (E): N 129.574 129.574 128.019 1.555 RESID 36 (E): HA 4.403 4.403 4.246 0.157 RESID 36 (E): CA 51.421 51.421 55.110 -3.689 RESID 36 (E): CB 28.035 28.035 29.429 -1.394 RESID 36 (E): H 8.118 8.118 8.384 -0.266 RESID 37 (S): N 121.805 121.805 121.442 0.363 RESID 37 (S): HA 3.754 3.754 4.053 -0.299 RESID 37 (S): CA 57.817 57.817 60.050 -2.233 RESID 37 (S): CB 60.041 60.041 63.124 -3.083 RESID 37 (S): H 8.312 8.312 8.420 -0.108 RESID 38 (S): N 116.337 116.337 112.770 3.567 RESID 38 (S): HA 4.214 4.214 4.575 -0.361 RESID 38 (S): CA 58.237 58.237 58.048 0.189 RESID 38 (S): CB 60.243 60.243 64.381 -4.138 RESID 38 (S): H 8.389 8.389 7.920 0.469 RESID 39 (L): N 119.070 119.070 121.997 -2.927 RESID 39 (L): HA 4.414 4.414 4.557 -0.143 RESID 39 (L): CA 51.365 51.365 53.928 -2.563 RESID 39 (L): CB 40.504 40.504 44.016 -3.512 RESID 39 (L): H 6.905 6.905 7.057 -0.152 RESID 40 (E): N 118.837 118.837 117.573 1.264 RESID 40 (E): HA 3.781 3.781 4.579 -0.798 RESID 40 (E): CA 54.621 54.621 55.782 -1.161 RESID 40 (E): CB 26.307 26.307 29.497 -3.190 RESID 40 (E): H 7.814 7.814 8.269 -0.455 RESID 41 (S): N 110.546 110.546 116.178 -5.632 RESID 41 (S): HA 5.730 5.730 4.523 1.207 RESID 41 (S): CA 52.696 52.696 57.978 -5.282 RESID 41 (S): CB 63.820 63.820 65.070 -1.250 RESID 41 (S): H 7.452 7.452 7.989 -0.537 RESID 42 (L): N 124.649 124.649 125.710 -1.061 RESID 42 (L): HA 5.384 5.384 4.850 0.534 RESID 42 (L): CA 51.231 51.231 54.444 -3.213 RESID 42 (L): CB 46.451 46.451 44.961 1.490 RESID 42 (L): H 9.281 9.281 7.992 1.290 RESID 43 (V): N 125.093 125.093 124.117 0.976 RESID 43 (V): HA 4.629 4.629 4.534 0.095 RESID 43 (V): CA 58.185 58.185 60.724 -2.539 RESID 43 (V): CB 33.136 33.136 35.897 -2.760 RESID 43 (V): H 8.849 8.849 7.877 0.972 RESID 44 (G): N 114.807 114.807 109.443 5.364 RESID 44 (G): CA 43.685 43.685 45.002 -1.317 RESID 44 (G): H 7.156 7.156 8.673 -1.517 RESID 45 (G): N 117.443 117.443 108.920 8.523 RESID 45 (G): CA 43.268 43.268 45.762 -2.494 RESID 45 (G): H 8.582 8.582 8.057 0.525 RESID 46 (V): N 117.075 117.075 119.506 -2.431 RESID 46 (V): HA 4.726 4.726 4.894 -0.168 RESID 46 (V): CA 56.843 56.843 61.580 -4.737 RESID 46 (V): CB 33.568 33.568 34.899 -1.331 RESID 46 (V): H 8.875 8.875 8.348 0.527 RESID 47 (I): N 125.899 125.899 128.705 -2.806 RESID 47 (I): HA 4.778 4.778 4.959 -0.181 RESID 47 (I): CB 37.664 37.664 40.204 -2.540 RESID 47 (I): H 8.765 8.765 8.740 0.025 RESID 48 (F): N 126.624 126.624 126.949 -0.325 RESID 48 (F): HA 4.777 4.777 5.094 -0.317 RESID 48 (F): CA 56.162 56.162 56.105 0.057 RESID 48 (F): CB 38.742 38.742 40.011 -1.269 RESID 48 (F): H 9.269 9.269 9.261 0.008 RESID 49 (E): N 123.550 123.550 120.937 2.613 RESID 49 (E): HA 4.021 4.021 4.146 -0.125 RESID 49 (E): CA 56.574 56.574 59.027 -2.453 RESID 49 (E): CB 26.939 26.939 29.651 -2.712 RESID 49 (E): H 9.331 9.331 8.624 0.707 RESID 50 (D): N 113.383 113.383 117.724 -4.341 RESID 50 (D): HA 4.443 4.443 4.656 -0.213 RESID 50 (D): CA 51.307 51.307 53.841 -2.534 RESID 50 (D): CB 38.062 38.062 41.214 -3.152 RESID 50 (D): H 7.674 7.674 8.320 -0.646 RESID 51 (G): N 107.745 107.745 107.743 0.002 RESID 51 (G): CA 42.245 42.245 45.338 -3.093 RESID 51 (G): H 7.884 7.884 7.687 0.197 RESID 52 (R): N 120.713 120.713 120.155 0.558 RESID 52 (R): HA 4.292 4.292 4.395 -0.103 RESID 52 (R): CA 55.314 55.314 54.077 1.237 RESID 52 (R): CB 29.759 29.759 30.936 -1.177 RESID 52 (R): H 7.880 7.880 7.731 0.149 RESID 53 (H): N 120.216 120.216 124.631 -4.415 RESID 53 (H): HA 5.671 5.671 5.276 0.395 RESID 53 (H): CA 50.579 50.579 54.405 -3.826 RESID 53 (H): CB 29.165 29.165 31.890 -2.725 RESID 53 (H): H 8.961 8.961 8.681 0.280 RESID 54 (Y): N 121.480 121.480 123.291 -1.811 RESID 54 (Y): HA 5.574 5.574 4.828 0.746 RESID 54 (Y): CA 53.397 53.397 56.322 -2.925 RESID 54 (Y): CB 39.788 39.788 42.949 -3.161 RESID 54 (Y): H 9.259 9.259 8.953 0.306 RESID 55 (T): N 113.818 113.818 114.448 -0.630 RESID 55 (T): HA 5.013 5.013 4.652 0.361 RESID 55 (T): CA 57.994 57.994 60.862 -2.868 RESID 55 (T): CB 67.733 67.733 68.667 -0.934 RESID 55 (T): H 9.242 9.242 8.808 0.434 RESID 56 (F): HA 5.987 5.987 4.931 1.056 RESID 56 (F): CA 53.946 53.946 58.308 -4.362 RESID 56 (F): CB 42.416 42.416 40.451 1.965 RESID 57 (V): N 120.407 120.407 122.115 -1.708 RESID 57 (V): HA 4.683 4.683 4.417 0.266 RESID 57 (V): CA 59.696 59.696 61.146 -1.450 RESID 57 (V): CB 33.227 33.227 35.401 -2.174 RESID 57 (V): H 9.076 9.076 9.108 -0.032 RESID 58 (Y): N 131.325 131.325 130.567 0.758 RESID 58 (Y): HA 5.504 5.504 5.164 0.340 RESID 58 (Y): CA 53.883 53.883 55.463 -1.580 RESID 58 (Y): CB 38.558 38.558 39.614 -1.056 RESID 58 (Y): H 9.821 9.821 8.722 1.099 RESID 59 (E): N 123.904 123.904 127.513 -3.609 RESID 59 (E): HA 4.519 4.519 4.523 -0.004 RESID 59 (E): CA 52.718 52.718 54.748 -2.030 RESID 59 (E): CB 29.084 29.084 29.459 -0.375 RESID 59 (E): H 8.182 8.182 8.686 -0.504 RESID 60 (N): N 123.227 123.227 122.938 0.289 RESID 60 (N): HA 4.247 4.247 3.924 0.323 RESID 60 (N): CA 51.876 51.876 56.285 -4.409 RESID 60 (N): CB 34.949 34.949 37.509 -2.560 RESID 60 (N): H 9.566 9.566 8.655 0.911 RESID 61 (E): N 107.647 107.647 115.656 -8.009 RESID 61 (E): HA 3.500 3.500 4.608 -1.108 RESID 61 (E): CA 54.765 54.765 55.973 -1.208 RESID 61 (E): CB 25.167 25.167 32.021 -6.854 RESID 61 (E): H 8.387 8.387 8.033 0.354 RESID 62 (D): N 119.350 119.350 121.898 -2.548 RESID 62 (D): HA 4.724 4.724 4.883 -0.159 RESID 62 (D): CB 41.251 41.251 43.458 -2.207 RESID 62 (D): H 7.314 7.314 7.651 -0.337 RESID 63 (L): N 123.998 123.998 125.331 -1.333 RESID 63 (L): HA 5.037 5.037 5.220 -0.183 RESID 63 (L): CA 51.075 51.075 54.276 -3.201 RESID 63 (L): CB 42.312 42.312 43.153 -0.841 RESID 63 (L): H 8.226 8.226 8.558 -0.332 RESID 64 (V): N 127.167 127.167 126.629 0.538 RESID 64 (V): HA 4.361 4.361 4.424 -0.063 RESID 64 (V): CA 58.470 58.470 61.117 -2.647 RESID 64 (V): CB 31.939 31.939 34.397 -2.458 RESID 64 (V): H 8.915 8.915 9.146 -0.231 RESID 65 (Y): N 121.421 121.421 120.265 1.156 RESID 65 (Y): HA 5.893 5.893 5.308 0.585 RESID 65 (Y): CA 53.115 53.115 55.408 -2.293 RESID 65 (Y): CB 39.948 39.948 41.585 -1.637 RESID 65 (Y): H 8.207 8.207 7.999 0.208 RESID 66 (E): N 117.842 117.842 120.157 -2.315 RESID 66 (E): HA 4.793 4.793 4.633 0.160 RESID 66 (E): CB 30.949 30.949 32.905 -1.956 RESID 66 (E): H 8.875 8.875 8.668 0.207 RESID 67 (E): N 125.220 125.220 124.579 0.641 RESID 67 (E): HA 4.084 4.084 4.567 -0.483 RESID 67 (E): CA 54.157 54.157 55.532 -1.375 RESID 67 (E): CB 27.697 27.697 31.297 -3.600 RESID 67 (E): H 9.033 9.033 8.723 0.310 RESID 68 (E): N 127.058 127.058 124.608 2.450 RESID 68 (E): HA 4.358 4.358 4.183 0.175 RESID 68 (E): CA 53.193 53.193 56.578 -3.385 RESID 68 (E): CB 28.405 28.405 29.979 -1.574 RESID 68 (E): H 8.546 8.546 8.121 0.425 RESID 69 (V): N 125.782 125.782 126.746 -0.964 RESID 69 (V): HA 4.046 4.046 4.303 -0.257 RESID 69 (V): CA 59.775 59.775 61.706 -1.931 RESID 69 (V): CB 30.174 30.174 31.167 -0.993 RESID 69 (V): H 8.422 8.422 8.487 -0.065 N HA C CA CB H RESID 4 (R): 1.007 ----- ----- ----- ----- 0.553 RESID 5 (K): 2.073 -0.256 ----- -2.633 -3.878 0.262 RESID 6 (L): 1.339 -0.594 ----- -1.708 -4.333 0.091 RESID 7 (M): 4.478 -0.415 ----- -1.996 -3.242 0.134 RESID 8 (K): 2.967 0.123 ----- -2.568 -1.072 1.008 RESID 9 (T): 1.287 -0.149 ----- -2.875 -1.429 0.658 RESID 10 (Q): 1.065 -0.713 ----- -2.317 -3.017 0.102 RESID 11 (E): 1.814 -0.084 ----- -2.038 -3.012 0.443 RESID 12 (E): 1.222 -0.094 ----- -3.079 -1.711 -0.424 RESID 13 (L): -0.613 -0.274 ----- -3.107 -1.247 0.387 RESID 14 (T): -0.393 -0.655 ----- -2.493 -2.744 -0.065 RESID 15 (E): -0.998 -0.248 ----- -2.802 -2.969 -0.691 RESID 16 (I): -0.826 0.022 ----- -3.226 -1.706 -1.306 RESID 17 (V): 1.718 -0.256 ----- -1.601 -2.600 0.342 RESID 18 (R): 1.968 -0.730 ----- -1.469 -2.870 0.541 RESID 19 (D): -0.908 -0.246 ----- -2.408 -3.210 0.030 RESID 20 (H): 1.308 -0.442 ----- -0.985 -4.172 -0.335 RESID 21 (F): -2.651 -0.320 ----- 1.077 -3.900 -0.177 RESID 22 (S): -1.503 0.323 ----- -2.429 -2.805 0.734 RESID 23 (D): -2.586 -0.070 ----- -2.883 -2.589 -1.301 RESID 24 (M): -0.777 -0.257 ----- -1.684 -1.934 0.507 RESID 25 (G): -1.261 ----- ----- -2.353 ----- 0.049 RESID 26 (E): -1.990 0.186 ----- -2.016 -0.940 0.215 RESID 27 (I): 5.322 -0.452 ----- -1.682 -1.023 1.364 RESID 28 (A): 3.101 -0.086 ----- -1.501 -4.052 0.279 RESID 29 (T): -3.953 -0.267 ----- -3.189 -0.352 -0.414 RESID 30 (L): 0.144 -0.023 ----- -2.328 -0.440 -0.387 RESID 31 (Y): -1.269 0.274 ----- -4.326 -1.321 0.206 RESID 32 (V): 0.859 -0.198 ----- -1.260 -2.246 0.587 RESID 33 (Q): 1.180 0.101 ----- -1.861 -0.474 1.275 RESID 34 (V): 4.086 -0.104 ----- -1.792 0.415 0.557 RESID 35 (Y): 0.511 0.305 ----- -3.024 -2.375 0.151 RESID 36 (E): 1.555 0.157 ----- -3.689 -1.394 -0.266 RESID 37 (S): 0.363 -0.299 ----- -2.233 -3.083 -0.108 RESID 38 (S): 3.567 -0.361 ----- 0.189 -4.138 0.469 RESID 39 (L): -2.927 -0.143 ----- -2.563 -3.512 -0.152 RESID 40 (E): 1.264 -0.798 ----- -1.161 -3.190 -0.455 RESID 41 (S): -5.632 1.207 ----- -5.282 -1.250 -0.537 RESID 42 (L): -1.061 0.534 ----- -3.213 1.490 1.290 RESID 43 (V): 0.976 0.095 ----- -2.539 -2.760 0.972 RESID 44 (G): 5.364 ----- ----- -1.317 ----- -1.517 RESID 45 (G): 8.523 ----- ----- -2.494 ----- 0.525 RESID 46 (V): -2.431 -0.168 ----- -4.737 -1.331 0.527 RESID 47 (I): -2.806 -0.181 ----- ----- -2.540 0.025 RESID 48 (F): -0.325 -0.317 ----- 0.057 -1.269 0.008 RESID 49 (E): 2.613 -0.125 ----- -2.453 -2.712 0.707 RESID 50 (D): -4.341 -0.213 ----- -2.534 -3.152 -0.646 RESID 51 (G): 0.002 ----- ----- -3.093 ----- 0.197 RESID 52 (R): 0.558 -0.103 ----- 1.237 -1.177 0.149 RESID 53 (H): -4.415 0.395 ----- -3.826 -2.725 0.280 RESID 54 (Y): -1.811 0.746 ----- -2.925 -3.161 0.306 RESID 55 (T): -0.630 0.361 ----- -2.868 -0.934 0.434 RESID 56 (F): ----- 1.056 ----- -4.362 1.965 ----- RESID 57 (V): -1.708 0.266 ----- -1.450 -2.174 -0.032 RESID 58 (Y): 0.758 0.340 ----- -1.580 -1.056 1.099 RESID 59 (E): -3.609 -0.004 ----- -2.030 -0.375 -0.504 RESID 60 (N): 0.289 0.323 ----- -4.409 -2.560 0.911 RESID 61 (E): -8.009 -1.108 ----- -1.208 -6.854 0.354 RESID 62 (D): -2.548 -0.159 ----- ----- -2.207 -0.337 RESID 63 (L): -1.333 -0.183 ----- -3.201 -0.841 -0.332 RESID 64 (V): 0.538 -0.063 ----- -2.647 -2.458 -0.231 RESID 65 (Y): 1.156 0.585 ----- -2.293 -1.637 0.208 RESID 66 (E): -2.315 0.160 ----- ----- -1.956 0.207 RESID 67 (E): 0.641 -0.483 ----- -1.375 -3.600 0.310 RESID 68 (E): 2.450 0.175 ----- -3.385 -1.574 0.425 RESID 69 (V): -0.964 -0.257 ----- -1.931 -0.993 -0.065 DATA CS_STAT_INFO N RMS: 2.703 ppm Count: 66 Average Difference: -0.051 +/- 2.723 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 61 Average Difference: 0.068 +/- 0.413 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: 2.611 ppm Count: 62 Average Difference: 2.320 +/- 1.207 ppm DATA CS_STAT_INFO CB RMS: 2.575 ppm Count: 61 Average Difference: 2.138 +/- 1.447 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 66 Average Difference: -0.146 +/- 0.576 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.996 120.996 119.928 1.068 RESID 3 (D): H 8.416 8.416 8.446 -0.030 RESID 4 (R): N 120.957 120.957 119.433 1.524 RESID 4 (R): H 8.187 8.187 8.043 0.144 RESID 5 (K): N 122.746 122.746 122.360 0.386 RESID 5 (K): HA 4.209 4.209 4.593 -0.384 RESID 5 (K): CA 53.562 53.562 56.048 -2.486 RESID 5 (K): CB 30.595 30.595 31.515 -0.920 RESID 5 (K): H 8.223 8.223 8.057 0.166 RESID 6 (L): N 124.432 124.432 122.523 1.909 RESID 6 (L): HA 4.345 4.345 4.686 -0.341 RESID 6 (L): CA 52.051 52.051 54.075 -2.025 RESID 6 (L): CB 39.833 39.833 43.139 -3.306 RESID 6 (L): H 8.258 8.258 8.167 0.091 RESID 7 (M): N 122.420 122.420 121.252 1.168 RESID 7 (M): HA 4.529 4.529 4.602 -0.073 RESID 7 (M): CA 52.288 52.288 54.557 -2.269 RESID 7 (M): CB 30.827 30.827 32.833 -2.006 RESID 7 (M): H 8.284 8.284 8.344 -0.060 RESID 8 (K): N 124.204 124.204 119.684 4.520 RESID 8 (K): HA 4.461 4.461 4.246 0.215 RESID 8 (K): CA 53.986 53.986 56.896 -2.910 RESID 8 (K): CB 31.771 31.771 32.877 -1.106 RESID 8 (K): H 9.420 9.420 8.545 0.875 RESID 9 (T): N 113.488 113.488 107.331 6.157 RESID 9 (T): HA 4.366 4.366 4.768 -0.402 RESID 9 (T): CA 57.964 57.964 59.961 -1.997 RESID 9 (T): CB 68.912 68.912 72.212 -3.300 RESID 9 (T): H 8.817 8.817 8.006 0.811 RESID 10 (Q): N 121.509 121.509 120.752 0.757 RESID 10 (Q): HA 3.012 3.012 3.490 -0.478 RESID 10 (Q): CA 57.666 57.666 59.849 -2.183 RESID 10 (Q): CB 24.850 24.850 28.236 -3.386 RESID 10 (Q): H 8.586 8.586 8.421 0.165 RESID 11 (E): N 121.406 121.406 119.429 1.977 RESID 11 (E): HA 3.801 3.801 3.907 -0.106 RESID 11 (E): CA 57.739 57.739 60.051 -2.312 RESID 11 (E): CB 26.332 26.332 29.088 -2.756 RESID 11 (E): H 8.998 8.998 8.433 0.565 RESID 12 (E): N 120.601 120.601 119.833 0.768 RESID 12 (E): HA 3.864 3.864 4.007 -0.143 RESID 12 (E): CA 56.542 56.542 59.480 -2.938 RESID 12 (E): CB 27.796 27.796 29.585 -1.790 RESID 12 (E): H 7.688 7.688 7.540 0.148 RESID 13 (L): N 117.867 117.867 118.738 -0.871 RESID 13 (L): HA 3.755 3.755 4.025 -0.270 RESID 13 (L): CA 54.855 54.855 57.983 -3.128 RESID 13 (L): CB 40.140 40.140 41.852 -1.712 RESID 13 (L): H 8.172 8.172 8.311 -0.139 RESID 14 (T): N 115.136 115.136 115.416 -0.280 RESID 14 (T): HA 3.256 3.256 3.982 -0.726 RESID 14 (T): CA 64.768 64.768 67.342 -2.574 RESID 14 (T): CB 65.545 65.545 68.212 -2.667 RESID 14 (T): H 8.166 8.166 8.268 -0.102 RESID 15 (E): N 120.674 120.674 121.987 -1.313 RESID 15 (E): HA 3.857 3.857 4.040 -0.183 RESID 15 (E): CA 56.467 56.467 59.553 -3.086 RESID 15 (E): CB 26.370 26.370 29.214 -2.844 RESID 15 (E): H 7.504 7.504 8.273 -0.769 RESID 16 (I): N 119.946 119.946 119.809 0.137 RESID 16 (I): HA 3.602 3.602 3.585 0.017 RESID 16 (I): CA 62.428 62.428 65.350 -2.922 RESID 16 (I): CB 35.913 35.913 37.603 -1.690 RESID 16 (I): H 7.162 7.162 8.319 -1.157 RESID 17 (V): N 120.087 120.087 118.432 1.655 RESID 17 (V): HA 3.001 3.001 3.739 -0.738 RESID 17 (V): CA 64.706 64.706 66.314 -1.608 RESID 17 (V): CB 28.391 28.391 31.554 -3.163 RESID 17 (V): H 7.539 7.539 7.541 -0.002 RESID 18 (R): N 121.099 121.099 120.725 0.374 RESID 18 (R): HA 3.438 3.438 3.974 -0.536 RESID 18 (R): CA 57.834 57.834 59.795 -1.961 RESID 18 (R): CB 27.388 27.388 30.126 -2.738 RESID 18 (R): H 8.708 8.708 8.450 0.258 RESID 19 (D): N 118.955 118.955 116.957 1.998 RESID 19 (D): HA 4.215 4.215 4.514 -0.299 RESID 19 (D): CA 54.604 54.604 56.457 -1.853 RESID 19 (D): CB 37.705 37.705 40.752 -3.047 RESID 19 (D): H 8.286 8.286 8.470 -0.184 RESID 20 (H): N 116.419 116.419 117.095 -0.676 RESID 20 (H): HA 4.147 4.147 4.509 -0.362 RESID 20 (H): CA 56.243 56.243 57.244 -1.001 RESID 20 (H): CB 26.196 26.196 31.197 -5.001 RESID 20 (H): H 7.532 7.532 7.685 -0.153 RESID 21 (F): N 116.347 116.347 119.908 -3.561 RESID 21 (F): HA 4.463 4.463 4.755 -0.292 RESID 21 (F): CA 58.279 58.279 57.460 0.819 RESID 21 (F): CB 36.780 36.780 40.354 -3.574 RESID 21 (F): H 7.983 7.983 8.166 -0.183 RESID 22 (S): N 116.555 116.555 117.455 -0.900 RESID 22 (S): HA 4.541 4.541 4.127 0.414 RESID 22 (S): CA 59.013 59.013 62.010 -2.997 RESID 22 (S): CB 60.225 60.225 62.795 -2.570 RESID 22 (S): H 8.578 8.578 8.431 0.147 RESID 23 (D): N 118.564 118.564 119.193 -0.629 RESID 23 (D): HA 4.581 4.581 4.623 -0.042 RESID 23 (D): CA 52.796 52.796 55.782 -2.986 RESID 23 (D): CB 38.460 38.460 41.118 -2.658 RESID 23 (D): H 7.246 7.246 8.445 -1.199 RESID 24 (M): N 116.378 116.378 119.232 -2.854 RESID 24 (M): HA 4.207 4.207 4.709 -0.502 RESID 24 (M): CA 53.696 53.696 54.703 -1.008 RESID 24 (M): CB 32.101 32.101 33.510 -1.409 RESID 24 (M): H 7.958 7.958 7.731 0.227 RESID 25 (G): N 107.470 107.470 108.227 -0.757 RESID 25 (G): CA 42.230 42.230 44.838 -2.608 RESID 25 (G): H 7.475 7.475 7.901 -0.426 RESID 26 (E): N 117.869 117.869 121.801 -3.932 RESID 26 (E): HA 4.452 4.452 4.427 0.025 RESID 26 (E): CA 52.851 52.851 54.453 -1.602 RESID 26 (E): CB 27.412 27.412 30.707 -3.295 RESID 26 (E): H 8.397 8.397 8.464 -0.067 RESID 27 (I): N 129.460 129.460 122.655 6.805 RESID 27 (I): HA 3.206 3.206 2.795 0.411 RESID 27 (I): CA 61.133 61.133 62.366 -1.233 RESID 27 (I): CB 36.987 36.987 37.603 -0.616 RESID 27 (I): H 8.980 8.980 8.055 0.925 RESID 28 (A): N 131.875 131.875 130.389 1.486 RESID 28 (A): HA 4.492 4.492 4.468 0.024 RESID 28 (A): CA 50.949 50.949 53.248 -2.299 RESID 28 (A): CB 17.101 17.101 20.444 -3.343 RESID 28 (A): H 9.208 9.208 8.790 0.418 RESID 29 (T): N 112.070 112.070 115.905 -3.835 RESID 29 (T): HA 4.346 4.346 4.486 -0.140 RESID 29 (T): CA 58.963 58.963 62.014 -3.051 RESID 29 (T): CB 69.475 69.475 69.809 -0.334 RESID 29 (T): H 7.803 7.803 7.949 -0.146 RESID 30 (L): N 129.754 129.754 129.626 0.128 RESID 30 (L): HA 4.878 4.878 4.665 0.213 RESID 30 (L): CA 52.316 52.316 54.407 -2.091 RESID 30 (L): CB 42.195 42.195 43.579 -1.384 RESID 30 (L): H 8.388 8.388 8.751 -0.363 RESID 31 (Y): N 124.642 124.642 125.754 -1.112 RESID 31 (Y): HA 5.108 5.108 4.838 0.270 RESID 31 (Y): CA 52.174 52.174 56.248 -4.074 RESID 31 (Y): CB 38.406 38.406 39.905 -1.499 RESID 31 (Y): H 8.837 8.837 8.668 0.169 RESID 32 (V): N 121.165 121.165 119.326 1.839 RESID 32 (V): HA 4.083 4.083 4.338 -0.255 RESID 32 (V): CA 59.645 59.645 61.340 -1.695 RESID 32 (V): CB 32.016 32.016 34.648 -2.632 RESID 32 (V): H 8.684 8.684 8.155 0.529 RESID 33 (Q): N 126.911 126.911 126.664 0.247 RESID 33 (Q): HA 4.462 4.462 4.214 0.248 RESID 33 (Q): CA 54.266 54.266 56.812 -2.546 RESID 33 (Q): CB 28.717 28.717 29.526 -0.809 RESID 33 (Q): H 9.633 9.633 8.434 1.199 RESID 34 (V): N 117.041 117.041 113.821 3.220 RESID 34 (V): HA 4.313 4.313 4.388 -0.075 RESID 34 (V): CA 59.270 59.270 60.721 -1.450 RESID 34 (V): CB 33.725 33.725 33.096 0.629 RESID 34 (V): H 7.840 7.840 7.474 0.366 RESID 35 (Y): N 128.263 128.263 128.223 0.040 RESID 35 (Y): HA 5.415 5.415 4.929 0.486 RESID 35 (Y): CA 52.594 52.594 55.023 -2.429 RESID 35 (Y): CB 38.583 38.583 38.843 -0.259 RESID 35 (Y): H 8.580 8.580 8.549 0.031 RESID 36 (E): N 129.574 129.574 128.778 0.796 RESID 36 (E): HA 4.403 4.403 4.321 0.083 RESID 36 (E): CA 51.421 51.421 54.986 -3.565 RESID 36 (E): CB 28.035 28.035 29.231 -1.196 RESID 36 (E): H 8.118 8.118 8.340 -0.222 RESID 37 (S): N 121.805 121.805 120.725 1.080 RESID 37 (S): HA 3.754 3.754 3.948 -0.194 RESID 37 (S): CA 57.817 57.817 59.910 -2.093 RESID 37 (S): CB 60.041 60.041 63.203 -3.162 RESID 37 (S): H 8.312 8.312 8.083 0.229 RESID 38 (S): N 116.337 116.337 114.017 2.320 RESID 38 (S): HA 4.214 4.214 4.504 -0.290 RESID 38 (S): CA 58.237 58.237 58.653 -0.416 RESID 38 (S): CB 60.243 60.243 63.698 -3.455 RESID 38 (S): H 8.389 8.389 8.304 0.085 RESID 39 (L): N 119.070 119.070 121.017 -1.947 RESID 39 (L): HA 4.414 4.414 4.462 -0.048 RESID 39 (L): CA 51.365 51.365 53.872 -2.507 RESID 39 (L): CB 40.504 40.504 43.084 -2.580 RESID 39 (L): H 6.905 6.905 7.386 -0.481 RESID 40 (E): N 118.837 118.837 119.355 -0.518 RESID 40 (E): HA 3.781 3.781 4.680 -0.899 RESID 40 (E): CA 54.621 54.621 55.718 -1.097 RESID 40 (E): CB 26.307 26.307 29.880 -3.573 RESID 40 (E): H 7.814 7.814 8.499 -0.685 RESID 41 (S): N 110.546 110.546 117.739 -7.193 RESID 41 (S): HA 5.730 5.730 5.556 0.174 RESID 41 (S): CA 52.696 52.696 56.758 -4.062 RESID 41 (S): CB 63.820 63.820 65.870 -2.050 RESID 41 (S): H 7.452 7.452 8.558 -1.106 RESID 42 (L): N 124.649 124.649 127.942 -3.293 RESID 42 (L): HA 5.384 5.384 4.878 0.506 RESID 42 (L): CA 51.231 51.231 54.368 -3.138 RESID 42 (L): CB 46.451 46.451 44.637 1.814 RESID 42 (L): H 9.281 9.281 8.233 1.048 RESID 43 (V): N 125.093 125.093 123.243 1.850 RESID 43 (V): HA 4.629 4.629 5.305 -0.676 RESID 43 (V): CA 58.185 58.185 59.956 -1.771 RESID 43 (V): CB 33.136 33.136 35.438 -2.302 RESID 43 (V): H 8.849 8.849 7.822 1.027 RESID 44 (G): N 114.807 114.807 108.668 6.139 RESID 44 (G): CA 43.685 43.685 44.944 -1.259 RESID 44 (G): H 7.156 7.156 8.759 -1.603 RESID 45 (G): N 117.443 117.443 108.739 8.704 RESID 45 (G): CA 43.268 43.268 45.863 -2.595 RESID 45 (G): H 8.582 8.582 7.659 0.923 RESID 46 (V): N 117.075 117.075 114.597 2.478 RESID 46 (V): HA 4.726 4.726 5.157 -0.431 RESID 46 (V): CA 56.843 56.843 59.107 -2.264 RESID 46 (V): CB 33.568 33.568 35.017 -1.450 RESID 46 (V): H 8.875 8.875 8.564 0.311 RESID 47 (I): N 125.899 125.899 121.918 3.981 RESID 47 (I): HA 4.778 4.778 4.337 0.441 RESID 47 (I): CB 37.664 37.664 40.001 -2.337 RESID 47 (I): H 8.765 8.765 8.394 0.371 RESID 48 (F): N 126.624 126.624 124.683 1.941 RESID 48 (F): HA 4.777 4.777 5.029 -0.252 RESID 48 (F): CA 56.162 56.162 56.165 -0.003 RESID 48 (F): CB 38.742 38.742 41.402 -2.660 RESID 48 (F): H 9.269 9.269 8.192 1.077 RESID 49 (E): N 123.550 123.550 121.255 2.295 RESID 49 (E): HA 4.021 4.021 4.104 -0.083 RESID 49 (E): CA 56.574 56.574 59.485 -2.911 RESID 49 (E): CB 26.939 26.939 29.863 -2.924 RESID 49 (E): H 9.331 9.331 8.420 0.911 RESID 50 (D): N 113.383 113.383 117.530 -4.147 RESID 50 (D): HA 4.443 4.443 4.727 -0.284 RESID 50 (D): CA 51.307 51.307 53.930 -2.623 RESID 50 (D): CB 38.062 38.062 40.455 -2.393 RESID 50 (D): H 7.674 7.674 8.290 -0.616 RESID 51 (G): N 107.745 107.745 108.140 -0.395 RESID 51 (G): CA 42.245 42.245 45.289 -3.044 RESID 51 (G): H 7.884 7.884 7.816 0.068 RESID 52 (R): N 120.713 120.713 119.597 1.116 RESID 52 (R): HA 4.292 4.292 4.205 0.087 RESID 52 (R): CA 55.314 55.314 54.022 1.292 RESID 52 (R): CB 29.759 29.759 30.744 -0.985 RESID 52 (R): H 7.880 7.880 7.482 0.398 RESID 53 (H): N 120.216 120.216 123.756 -3.540 RESID 53 (H): HA 5.671 5.671 4.893 0.778 RESID 53 (H): CA 50.579 50.579 54.444 -3.865 RESID 53 (H): CB 29.165 29.165 31.374 -2.209 RESID 53 (H): H 8.961 8.961 8.306 0.655 RESID 54 (Y): N 121.480 121.480 127.871 -6.391 RESID 54 (Y): HA 5.574 5.574 4.827 0.747 RESID 54 (Y): CA 53.397 53.397 56.686 -3.289 RESID 54 (Y): CB 39.788 39.788 42.420 -2.632 RESID 54 (Y): H 9.259 9.259 9.396 -0.137 RESID 55 (T): N 113.818 113.818 118.605 -4.787 RESID 55 (T): HA 5.013 5.013 4.609 0.404 RESID 55 (T): CA 57.994 57.994 61.518 -3.524 RESID 55 (T): CB 67.733 67.733 67.683 0.050 RESID 55 (T): H 9.242 9.242 8.883 0.359 RESID 56 (F): HA 5.987 5.987 4.805 1.182 RESID 56 (F): CA 53.946 53.946 59.136 -5.190 RESID 56 (F): CB 42.416 42.416 39.628 2.788 RESID 57 (V): N 120.407 120.407 125.228 -4.821 RESID 57 (V): HA 4.683 4.683 4.983 -0.300 RESID 57 (V): CA 59.696 59.696 60.177 -0.481 RESID 57 (V): CB 33.227 33.227 34.519 -1.292 RESID 57 (V): H 9.076 9.076 8.744 0.332 RESID 58 (Y): N 131.325 131.325 130.695 0.630 RESID 58 (Y): HA 5.504 5.504 5.222 0.282 RESID 58 (Y): CA 53.883 53.883 55.670 -1.787 RESID 58 (Y): CB 38.558 38.558 40.313 -1.755 RESID 58 (Y): H 9.821 9.821 8.868 0.953 RESID 59 (E): N 123.904 123.904 128.153 -4.249 RESID 59 (E): HA 4.519 4.519 4.578 -0.059 RESID 59 (E): CA 52.718 52.718 54.547 -1.829 RESID 59 (E): CB 29.084 29.084 30.895 -1.811 RESID 59 (E): H 8.182 8.182 8.804 -0.622 RESID 60 (N): N 123.227 123.227 125.754 -2.527 RESID 60 (N): HA 4.247 4.247 4.093 0.154 RESID 60 (N): CA 51.876 51.876 56.263 -4.387 RESID 60 (N): CB 34.949 34.949 37.701 -2.752 RESID 60 (N): H 9.566 9.566 8.692 0.874 RESID 61 (E): N 107.647 107.647 114.689 -7.042 RESID 61 (E): HA 3.500 3.500 4.282 -0.782 RESID 61 (E): CA 54.765 54.765 55.758 -0.993 RESID 61 (E): CB 25.167 25.167 32.115 -6.948 RESID 61 (E): H 8.387 8.387 8.125 0.262 RESID 62 (D): N 119.350 119.350 122.134 -2.784 RESID 62 (D): HA 4.724 4.724 4.780 -0.056 RESID 62 (D): CB 41.251 41.251 43.001 -1.750 RESID 62 (D): H 7.314 7.314 8.062 -0.748 RESID 63 (L): N 123.998 123.998 123.667 0.331 RESID 63 (L): HA 5.037 5.037 5.316 -0.279 RESID 63 (L): CA 51.075 51.075 53.708 -2.633 RESID 63 (L): CB 42.312 42.312 44.407 -2.095 RESID 63 (L): H 8.226 8.226 8.458 -0.232 RESID 64 (V): N 127.167 127.167 125.665 1.502 RESID 64 (V): HA 4.361 4.361 4.414 -0.053 RESID 64 (V): CA 58.470 58.470 60.944 -2.474 RESID 64 (V): CB 31.939 31.939 35.836 -3.897 RESID 64 (V): H 8.915 8.915 8.473 0.442 RESID 65 (Y): N 121.421 121.421 119.326 2.095 RESID 65 (Y): HA 5.893 5.893 5.638 0.255 RESID 65 (Y): CA 53.115 53.115 56.376 -3.261 RESID 65 (Y): CB 39.948 39.948 40.789 -0.841 RESID 65 (Y): H 8.207 8.207 7.958 0.249 RESID 66 (E): N 117.842 117.842 120.005 -2.163 RESID 66 (E): HA 4.793 4.793 4.853 -0.060 RESID 66 (E): CB 30.949 30.949 32.712 -1.762 RESID 66 (E): H 8.875 8.875 9.176 -0.301 RESID 67 (E): N 125.220 125.220 117.642 7.578 RESID 67 (E): HA 4.084 4.084 4.705 -0.621 RESID 67 (E): CA 54.157 54.157 55.633 -1.476 RESID 67 (E): CB 27.697 27.697 32.583 -4.886 RESID 67 (E): H 9.033 9.033 8.487 0.546 RESID 68 (E): N 127.058 127.058 122.924 4.134 RESID 68 (E): HA 4.358 4.358 4.495 -0.137 RESID 68 (E): CA 53.193 53.193 55.278 -2.085 RESID 68 (E): CB 28.405 28.405 30.020 -1.615 RESID 68 (E): H 8.546 8.546 8.284 0.262 RESID 69 (V): N 125.782 125.782 125.552 0.230 RESID 69 (V): HA 4.046 4.046 4.315 -0.269 RESID 69 (V): CA 59.775 59.775 61.229 -1.454 RESID 69 (V): CB 30.174 30.174 31.712 -1.538 RESID 69 (V): H 8.422 8.422 8.506 -0.084 N HA C CA CB H RESID 4 (R): 1.524 ----- ----- ----- ----- 0.144 RESID 5 (K): 0.386 -0.384 ----- -2.486 -0.920 0.166 RESID 6 (L): 1.909 -0.341 ----- -2.025 -3.306 0.091 RESID 7 (M): 1.168 -0.073 ----- -2.269 -2.006 -0.060 RESID 8 (K): 4.520 0.215 ----- -2.910 -1.106 0.875 RESID 9 (T): 6.157 -0.402 ----- -1.997 -3.300 0.811 RESID 10 (Q): 0.757 -0.478 ----- -2.183 -3.386 0.165 RESID 11 (E): 1.977 -0.106 ----- -2.312 -2.756 0.565 RESID 12 (E): 0.768 -0.143 ----- -2.938 -1.790 0.148 RESID 13 (L): -0.871 -0.270 ----- -3.128 -1.712 -0.139 RESID 14 (T): -0.280 -0.726 ----- -2.574 -2.667 -0.102 RESID 15 (E): -1.313 -0.183 ----- -3.086 -2.844 -0.769 RESID 16 (I): 0.137 0.017 ----- -2.922 -1.690 -1.157 RESID 17 (V): 1.655 -0.738 ----- -1.608 -3.163 -0.002 RESID 18 (R): 0.374 -0.536 ----- -1.961 -2.738 0.258 RESID 19 (D): 1.998 -0.299 ----- -1.853 -3.047 -0.184 RESID 20 (H): -0.676 -0.362 ----- -1.001 -5.001 -0.153 RESID 21 (F): -3.561 -0.292 ----- 0.819 -3.574 -0.183 RESID 22 (S): -0.900 0.414 ----- -2.997 -2.570 0.147 RESID 23 (D): -0.629 -0.042 ----- -2.986 -2.658 -1.199 RESID 24 (M): -2.854 -0.502 ----- -1.008 -1.409 0.227 RESID 25 (G): -0.757 ----- ----- -2.608 ----- -0.426 RESID 26 (E): -3.932 0.025 ----- -1.602 -3.295 -0.067 RESID 27 (I): 6.805 0.411 ----- -1.233 -0.616 0.925 RESID 28 (A): 1.486 0.024 ----- -2.299 -3.343 0.418 RESID 29 (T): -3.835 -0.140 ----- -3.051 -0.334 -0.146 RESID 30 (L): 0.128 0.213 ----- -2.091 -1.384 -0.363 RESID 31 (Y): -1.112 0.270 ----- -4.074 -1.499 0.169 RESID 32 (V): 1.839 -0.255 ----- -1.695 -2.632 0.529 RESID 33 (Q): 0.247 0.248 ----- -2.546 -0.809 1.199 RESID 34 (V): 3.220 -0.075 ----- -1.450 0.629 0.366 RESID 35 (Y): 0.040 0.486 ----- -2.429 -0.259 0.031 RESID 36 (E): 0.796 0.083 ----- -3.565 -1.196 -0.222 RESID 37 (S): 1.080 -0.194 ----- -2.093 -3.162 0.229 RESID 38 (S): 2.320 -0.290 ----- -0.416 -3.455 0.085 RESID 39 (L): -1.947 -0.048 ----- -2.507 -2.580 -0.481 RESID 40 (E): -0.518 -0.899 ----- -1.097 -3.573 -0.685 RESID 41 (S): -7.193 0.174 ----- -4.062 -2.050 -1.106 RESID 42 (L): -3.293 0.506 ----- -3.138 1.814 1.048 RESID 43 (V): 1.850 -0.676 ----- -1.771 -2.302 1.027 RESID 44 (G): 6.139 ----- ----- -1.259 ----- -1.603 RESID 45 (G): 8.704 ----- ----- -2.595 ----- 0.923 RESID 46 (V): 2.478 -0.431 ----- -2.264 -1.450 0.311 RESID 47 (I): 3.981 0.441 ----- ----- -2.337 0.371 RESID 48 (F): 1.941 -0.252 ----- -0.003 -2.660 1.077 RESID 49 (E): 2.295 -0.083 ----- -2.911 -2.924 0.911 RESID 50 (D): -4.147 -0.284 ----- -2.623 -2.393 -0.616 RESID 51 (G): -0.395 ----- ----- -3.044 ----- 0.068 RESID 52 (R): 1.116 0.087 ----- 1.292 -0.985 0.398 RESID 53 (H): -3.540 0.778 ----- -3.865 -2.209 0.655 RESID 54 (Y): -6.391 0.747 ----- -3.289 -2.632 -0.137 RESID 55 (T): -4.787 0.404 ----- -3.524 0.050 0.359 RESID 56 (F): ----- 1.182 ----- -5.190 2.788 ----- RESID 57 (V): -4.821 -0.300 ----- -0.481 -1.292 0.332 RESID 58 (Y): 0.630 0.282 ----- -1.787 -1.755 0.953 RESID 59 (E): -4.249 -0.059 ----- -1.829 -1.811 -0.622 RESID 60 (N): -2.527 0.154 ----- -4.387 -2.752 0.874 RESID 61 (E): -7.042 -0.782 ----- -0.993 -6.948 0.262 RESID 62 (D): -2.784 -0.056 ----- ----- -1.750 -0.748 RESID 63 (L): 0.331 -0.279 ----- -2.633 -2.095 -0.232 RESID 64 (V): 1.502 -0.053 ----- -2.474 -3.897 0.442 RESID 65 (Y): 2.095 0.255 ----- -3.261 -0.841 0.249 RESID 66 (E): -2.163 -0.060 ----- ----- -1.762 -0.301 RESID 67 (E): 7.578 -0.621 ----- -1.476 -4.886 0.546 RESID 68 (E): 4.134 -0.137 ----- -2.085 -1.615 0.262 RESID 69 (V): 0.230 -0.269 ----- -1.454 -1.538 -0.084 DATA CS_STAT_INFO N RMS: 3.271 ppm Count: 66 Average Difference: -0.164 +/- 3.292 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 61 Average Difference: 0.077 +/- 0.401 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: 2.520 ppm Count: 62 Average Difference: 2.247 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 2.594 ppm Count: 61 Average Difference: 2.121 +/- 1.505 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 66 Average Difference: -0.103 +/- 0.589 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.996 120.996 119.842 1.154 RESID 3 (D): H 8.416 8.416 8.677 -0.261 RESID 4 (R): N 120.957 120.957 118.237 2.720 RESID 4 (R): H 8.187 8.187 8.388 -0.201 RESID 5 (K): N 122.746 122.746 121.152 1.594 RESID 5 (K): HA 4.209 4.209 4.441 -0.232 RESID 5 (K): CA 53.562 53.562 56.063 -2.501 RESID 5 (K): CB 30.595 30.595 33.081 -2.486 RESID 5 (K): H 8.223 8.223 8.153 0.070 RESID 6 (L): N 124.432 124.432 116.072 8.360 RESID 6 (L): HA 4.345 4.345 4.646 -0.301 RESID 6 (L): CA 52.051 52.051 53.929 -1.878 RESID 6 (L): CB 39.833 39.833 43.246 -3.413 RESID 6 (L): H 8.258 8.258 8.362 -0.104 RESID 7 (M): N 122.420 122.420 119.612 2.808 RESID 7 (M): HA 4.529 4.529 4.659 -0.130 RESID 7 (M): CA 52.288 52.288 53.837 -1.550 RESID 7 (M): CB 30.827 30.827 32.933 -2.106 RESID 7 (M): H 8.284 8.284 8.302 -0.018 RESID 8 (K): N 124.204 124.204 121.872 2.332 RESID 8 (K): HA 4.461 4.461 4.254 0.207 RESID 8 (K): CA 53.986 53.986 56.768 -2.782 RESID 8 (K): CB 31.771 31.771 32.899 -1.128 RESID 8 (K): H 9.420 9.420 8.552 0.868 RESID 9 (T): N 113.488 113.488 116.209 -2.721 RESID 9 (T): HA 4.366 4.366 4.494 -0.128 RESID 9 (T): CA 57.964 57.964 61.544 -3.580 RESID 9 (T): CB 68.912 68.912 70.548 -1.636 RESID 9 (T): H 8.817 8.817 8.481 0.336 RESID 10 (Q): N 121.509 121.509 121.399 0.110 RESID 10 (Q): HA 3.012 3.012 3.563 -0.551 RESID 10 (Q): CA 57.666 57.666 59.771 -2.105 RESID 10 (Q): CB 24.850 24.850 27.735 -2.885 RESID 10 (Q): H 8.586 8.586 8.757 -0.171 RESID 11 (E): N 121.406 121.406 118.612 2.794 RESID 11 (E): HA 3.801 3.801 3.952 -0.151 RESID 11 (E): CA 57.739 57.739 59.919 -2.180 RESID 11 (E): CB 26.332 26.332 29.191 -2.859 RESID 11 (E): H 8.998 8.998 8.714 0.284 RESID 12 (E): N 120.601 120.601 119.666 0.935 RESID 12 (E): HA 3.864 3.864 4.013 -0.149 RESID 12 (E): CA 56.542 56.542 59.348 -2.806 RESID 12 (E): CB 27.796 27.796 29.694 -1.897 RESID 12 (E): H 7.688 7.688 7.633 0.055 RESID 13 (L): N 117.867 117.867 119.314 -1.447 RESID 13 (L): HA 3.755 3.755 4.002 -0.247 RESID 13 (L): CA 54.855 54.855 58.266 -3.411 RESID 13 (L): CB 40.140 40.140 41.811 -1.671 RESID 13 (L): H 8.172 8.172 8.193 -0.021 RESID 14 (T): N 115.136 115.136 115.784 -0.648 RESID 14 (T): HA 3.256 3.256 3.977 -0.721 RESID 14 (T): CA 64.768 64.768 66.916 -2.148 RESID 14 (T): CB 65.545 65.545 68.258 -2.713 RESID 14 (T): H 8.166 8.166 8.231 -0.065 RESID 15 (E): N 120.674 120.674 121.865 -1.191 RESID 15 (E): HA 3.857 3.857 4.012 -0.155 RESID 15 (E): CA 56.467 56.467 59.793 -3.326 RESID 15 (E): CB 26.370 26.370 29.354 -2.984 RESID 15 (E): H 7.504 7.504 8.250 -0.746 RESID 16 (I): N 119.946 119.946 120.051 -0.105 RESID 16 (I): HA 3.602 3.602 3.445 0.157 RESID 16 (I): CA 62.428 62.428 65.517 -3.090 RESID 16 (I): CB 35.913 35.913 37.615 -1.702 RESID 16 (I): H 7.162 7.162 8.378 -1.216 RESID 17 (V): N 120.087 120.087 118.339 1.748 RESID 17 (V): HA 3.001 3.001 3.458 -0.457 RESID 17 (V): CA 64.706 64.706 66.475 -1.769 RESID 17 (V): CB 28.391 28.391 31.543 -3.152 RESID 17 (V): H 7.539 7.539 7.385 0.154 RESID 18 (R): N 121.099 121.099 120.413 0.686 RESID 18 (R): HA 3.438 3.438 4.055 -0.617 RESID 18 (R): CA 57.834 57.834 59.928 -2.094 RESID 18 (R): CB 27.388 27.388 30.228 -2.840 RESID 18 (R): H 8.708 8.708 8.187 0.521 RESID 19 (D): N 118.955 118.955 116.447 2.508 RESID 19 (D): HA 4.215 4.215 4.507 -0.292 RESID 19 (D): CA 54.604 54.604 56.290 -1.686 RESID 19 (D): CB 37.705 37.705 40.821 -3.116 RESID 19 (D): H 8.286 8.286 8.519 -0.233 RESID 20 (H): N 116.419 116.419 118.837 -2.418 RESID 20 (H): HA 4.147 4.147 4.390 -0.243 RESID 20 (H): CA 56.243 56.243 57.278 -1.035 RESID 20 (H): CB 26.196 26.196 29.856 -3.660 RESID 20 (H): H 7.532 7.532 7.555 -0.023 RESID 21 (F): N 116.347 116.347 120.890 -4.543 RESID 21 (F): HA 4.463 4.463 4.571 -0.108 RESID 21 (F): CA 58.279 58.279 58.342 -0.063 RESID 21 (F): CB 36.780 36.780 38.646 -1.866 RESID 21 (F): H 7.983 7.983 8.074 -0.091 RESID 22 (S): N 116.555 116.555 116.671 -0.116 RESID 22 (S): HA 4.541 4.541 4.243 0.298 RESID 22 (S): CA 59.013 59.013 61.312 -2.299 RESID 22 (S): CB 60.225 60.225 62.871 -2.646 RESID 22 (S): H 8.578 8.578 8.769 -0.191 RESID 23 (D): N 118.564 118.564 122.073 -3.509 RESID 23 (D): HA 4.581 4.581 4.809 -0.228 RESID 23 (D): CA 52.796 52.796 56.007 -3.211 RESID 23 (D): CB 38.460 38.460 41.050 -2.590 RESID 23 (D): H 7.246 7.246 8.105 -0.859 RESID 24 (M): N 116.378 116.378 117.223 -0.845 RESID 24 (M): HA 4.207 4.207 4.744 -0.537 RESID 24 (M): CA 53.696 53.696 55.735 -2.039 RESID 24 (M): CB 32.101 32.101 33.883 -1.782 RESID 24 (M): H 7.958 7.958 7.954 0.004 RESID 25 (G): N 107.470 107.470 109.358 -1.888 RESID 25 (G): CA 42.230 42.230 44.987 -2.757 RESID 25 (G): H 7.475 7.475 7.524 -0.050 RESID 26 (E): N 117.869 117.869 121.135 -3.266 RESID 26 (E): HA 4.452 4.452 4.354 0.098 RESID 26 (E): CA 52.851 52.851 54.675 -1.824 RESID 26 (E): CB 27.412 27.412 30.354 -2.942 RESID 26 (E): H 8.397 8.397 8.253 0.144 RESID 27 (I): N 129.460 129.460 123.453 6.007 RESID 27 (I): HA 3.206 3.206 2.952 0.254 RESID 27 (I): CA 61.133 61.133 62.102 -0.969 RESID 27 (I): CB 36.987 36.987 37.464 -0.477 RESID 27 (I): H 8.980 8.980 8.198 0.782 RESID 28 (A): N 131.875 131.875 131.328 0.547 RESID 28 (A): HA 4.492 4.492 4.122 0.370 RESID 28 (A): CA 50.949 50.949 53.525 -2.576 RESID 28 (A): CB 17.101 17.101 19.598 -2.497 RESID 28 (A): H 9.208 9.208 8.656 0.552 RESID 29 (T): N 112.070 112.070 114.462 -2.392 RESID 29 (T): HA 4.346 4.346 4.496 -0.150 RESID 29 (T): CA 58.963 58.963 61.817 -2.854 RESID 29 (T): CB 69.475 69.475 70.758 -1.284 RESID 29 (T): H 7.803 7.803 7.842 -0.039 RESID 30 (L): N 129.754 129.754 128.852 0.902 RESID 30 (L): HA 4.878 4.878 4.730 0.148 RESID 30 (L): CA 52.316 52.316 54.506 -2.190 RESID 30 (L): CB 42.195 42.195 44.006 -1.811 RESID 30 (L): H 8.388 8.388 8.709 -0.321 RESID 31 (Y): N 124.642 124.642 125.908 -1.266 RESID 31 (Y): HA 5.108 5.108 4.850 0.258 RESID 31 (Y): CA 52.174 52.174 56.127 -3.953 RESID 31 (Y): CB 38.406 38.406 39.649 -1.243 RESID 31 (Y): H 8.837 8.837 8.740 0.097 RESID 32 (V): N 121.165 121.165 119.446 1.719 RESID 32 (V): HA 4.083 4.083 4.415 -0.332 RESID 32 (V): CA 59.645 59.645 61.240 -1.595 RESID 32 (V): CB 32.016 32.016 34.534 -2.518 RESID 32 (V): H 8.684 8.684 8.152 0.532 RESID 33 (Q): N 126.911 126.911 125.728 1.183 RESID 33 (Q): HA 4.462 4.462 4.322 0.140 RESID 33 (Q): CA 54.266 54.266 56.145 -1.879 RESID 33 (Q): CB 28.717 28.717 30.237 -1.520 RESID 33 (Q): H 9.633 9.633 8.538 1.095 RESID 34 (V): N 117.041 117.041 117.548 -0.507 RESID 34 (V): HA 4.313 4.313 4.253 0.060 RESID 34 (V): CA 59.270 59.270 62.096 -2.826 RESID 34 (V): CB 33.725 33.725 34.080 -0.355 RESID 34 (V): H 7.840 7.840 7.435 0.405 RESID 35 (Y): N 128.263 128.263 129.360 -1.097 RESID 35 (Y): HA 5.415 5.415 5.073 0.342 RESID 35 (Y): CA 52.594 52.594 55.961 -3.367 RESID 35 (Y): CB 38.583 38.583 40.175 -1.592 RESID 35 (Y): H 8.580 8.580 8.537 0.043 RESID 36 (E): N 129.574 129.574 128.505 1.069 RESID 36 (E): HA 4.403 4.403 4.332 0.071 RESID 36 (E): CA 51.421 51.421 54.746 -3.325 RESID 36 (E): CB 28.035 28.035 28.608 -0.573 RESID 36 (E): H 8.118 8.118 8.433 -0.315 RESID 37 (S): N 121.805 121.805 119.332 2.473 RESID 37 (S): HA 3.754 3.754 3.928 -0.174 RESID 37 (S): CA 57.817 57.817 59.359 -1.542 RESID 37 (S): CB 60.041 60.041 63.127 -3.086 RESID 37 (S): H 8.312 8.312 8.154 0.158 RESID 38 (S): N 116.337 116.337 113.081 3.256 RESID 38 (S): HA 4.214 4.214 4.521 -0.307 RESID 38 (S): CA 58.237 58.237 57.918 0.319 RESID 38 (S): CB 60.243 60.243 63.167 -2.924 RESID 38 (S): H 8.389 8.389 7.824 0.565 RESID 39 (L): N 119.070 119.070 120.209 -1.139 RESID 39 (L): HA 4.414 4.414 4.588 -0.174 RESID 39 (L): CA 51.365 51.365 53.841 -2.476 RESID 39 (L): CB 40.504 40.504 44.204 -3.700 RESID 39 (L): H 6.905 6.905 7.272 -0.367 RESID 40 (E): N 118.837 118.837 119.854 -1.017 RESID 40 (E): HA 3.781 3.781 4.557 -0.776 RESID 40 (E): CA 54.621 54.621 55.770 -1.149 RESID 40 (E): CB 26.307 26.307 29.979 -3.672 RESID 40 (E): H 7.814 7.814 8.439 -0.625 RESID 41 (S): N 110.546 110.546 117.298 -6.752 RESID 41 (S): HA 5.730 5.730 5.459 0.271 RESID 41 (S): CA 52.696 52.696 56.999 -4.303 RESID 41 (S): CB 63.820 63.820 65.512 -1.692 RESID 41 (S): H 7.452 7.452 8.295 -0.843 RESID 42 (L): N 124.649 124.649 127.774 -3.125 RESID 42 (L): HA 5.384 5.384 4.877 0.507 RESID 42 (L): CA 51.231 51.231 54.083 -2.852 RESID 42 (L): CB 46.451 46.451 44.621 1.829 RESID 42 (L): H 9.281 9.281 8.727 0.554 RESID 43 (V): N 125.093 125.093 123.590 1.503 RESID 43 (V): HA 4.629 4.629 5.334 -0.705 RESID 43 (V): CA 58.185 58.185 59.921 -1.736 RESID 43 (V): CB 33.136 33.136 35.406 -2.270 RESID 43 (V): H 8.849 8.849 7.849 1.000 RESID 44 (G): N 114.807 114.807 109.733 5.074 RESID 44 (G): CA 43.685 43.685 45.107 -1.422 RESID 44 (G): H 7.156 7.156 8.541 -1.385 RESID 45 (G): N 117.443 117.443 108.241 9.202 RESID 45 (G): CA 43.268 43.268 45.508 -2.240 RESID 45 (G): H 8.582 8.582 7.679 0.903 RESID 46 (V): N 117.075 117.075 114.854 2.221 RESID 46 (V): HA 4.726 4.726 5.022 -0.296 RESID 46 (V): CA 56.843 56.843 60.833 -3.990 RESID 46 (V): CB 33.568 33.568 34.536 -0.968 RESID 46 (V): H 8.875 8.875 8.463 0.412 RESID 47 (I): N 125.899 125.899 124.826 1.073 RESID 47 (I): HA 4.778 4.778 4.307 0.471 RESID 47 (I): CB 37.664 37.664 38.680 -1.016 RESID 47 (I): H 8.765 8.765 8.648 0.117 RESID 48 (F): N 126.624 126.624 127.747 -1.123 RESID 48 (F): HA 4.777 4.777 4.547 0.230 RESID 48 (F): CA 56.162 56.162 57.476 -1.314 RESID 48 (F): CB 38.742 38.742 40.580 -1.838 RESID 48 (F): H 9.269 9.269 8.181 1.088 RESID 49 (E): N 123.550 123.550 123.218 0.332 RESID 49 (E): HA 4.021 4.021 3.947 0.074 RESID 49 (E): CA 56.574 56.574 59.417 -2.843 RESID 49 (E): CB 26.939 26.939 29.558 -2.619 RESID 49 (E): H 9.331 9.331 8.141 1.190 RESID 50 (D): N 113.383 113.383 117.080 -3.697 RESID 50 (D): HA 4.443 4.443 4.668 -0.225 RESID 50 (D): CA 51.307 51.307 53.386 -2.079 RESID 50 (D): CB 38.062 38.062 40.963 -2.901 RESID 50 (D): H 7.674 7.674 8.276 -0.602 RESID 51 (G): N 107.745 107.745 107.166 0.579 RESID 51 (G): CA 42.245 42.245 45.229 -2.984 RESID 51 (G): H 7.884 7.884 7.496 0.388 RESID 52 (R): N 120.713 120.713 119.599 1.114 RESID 52 (R): HA 4.292 4.292 4.266 0.026 RESID 52 (R): CA 55.314 55.314 54.212 1.102 RESID 52 (R): CB 29.759 29.759 30.646 -0.887 RESID 52 (R): H 7.880 7.880 7.627 0.253 RESID 53 (H): N 120.216 120.216 124.247 -4.031 RESID 53 (H): HA 5.671 5.671 4.999 0.672 RESID 53 (H): CA 50.579 50.579 54.467 -3.888 RESID 53 (H): CB 29.165 29.165 31.077 -1.912 RESID 53 (H): H 8.961 8.961 8.433 0.528 RESID 54 (Y): N 121.480 121.480 126.963 -5.483 RESID 54 (Y): HA 5.574 5.574 4.866 0.708 RESID 54 (Y): CA 53.397 53.397 56.326 -2.929 RESID 54 (Y): CB 39.788 39.788 41.898 -2.110 RESID 54 (Y): H 9.259 9.259 9.036 0.223 RESID 55 (T): N 113.818 113.818 116.887 -3.069 RESID 55 (T): HA 5.013 5.013 4.501 0.512 RESID 55 (T): CA 57.994 57.994 61.148 -3.154 RESID 55 (T): CB 67.733 67.733 68.078 -0.345 RESID 55 (T): H 9.242 9.242 8.477 0.765 RESID 56 (F): HA 5.987 5.987 4.383 1.604 RESID 56 (F): CA 53.946 53.946 58.957 -5.011 RESID 56 (F): CB 42.416 42.416 38.765 3.651 RESID 57 (V): N 120.407 120.407 125.308 -4.901 RESID 57 (V): HA 4.683 4.683 4.270 0.413 RESID 57 (V): CA 59.696 59.696 61.402 -1.706 RESID 57 (V): CB 33.227 33.227 33.381 -0.154 RESID 57 (V): H 9.076 9.076 8.367 0.709 RESID 58 (Y): N 131.325 131.325 130.475 0.850 RESID 58 (Y): HA 5.504 5.504 5.099 0.405 RESID 58 (Y): CA 53.883 53.883 55.400 -1.517 RESID 58 (Y): CB 38.558 38.558 39.997 -1.439 RESID 58 (Y): H 9.821 9.821 9.116 0.705 RESID 59 (E): N 123.904 123.904 129.666 -5.762 RESID 59 (E): HA 4.519 4.519 4.465 0.054 RESID 59 (E): CA 52.718 52.718 54.519 -1.801 RESID 59 (E): CB 29.084 29.084 29.572 -0.488 RESID 59 (E): H 8.182 8.182 8.182 -0.000 RESID 60 (N): N 123.227 123.227 125.205 -1.978 RESID 60 (N): HA 4.247 4.247 4.205 0.042 RESID 60 (N): CA 51.876 51.876 56.261 -4.385 RESID 60 (N): CB 34.949 34.949 37.501 -2.552 RESID 60 (N): H 9.566 9.566 8.606 0.960 RESID 61 (E): N 107.647 107.647 114.910 -7.263 RESID 61 (E): HA 3.500 3.500 4.402 -0.902 RESID 61 (E): CA 54.765 54.765 55.847 -1.082 RESID 61 (E): CB 25.167 25.167 31.907 -6.740 RESID 61 (E): H 8.387 8.387 7.974 0.413 RESID 62 (D): N 119.350 119.350 121.521 -2.171 RESID 62 (D): HA 4.724 4.724 4.875 -0.151 RESID 62 (D): CB 41.251 41.251 42.930 -1.679 RESID 62 (D): H 7.314 7.314 7.951 -0.637 RESID 63 (L): N 123.998 123.998 127.107 -3.109 RESID 63 (L): HA 5.037 5.037 5.171 -0.134 RESID 63 (L): CA 51.075 51.075 54.747 -3.672 RESID 63 (L): CB 42.312 42.312 42.640 -0.328 RESID 63 (L): H 8.226 8.226 8.672 -0.446 RESID 64 (V): N 127.167 127.167 127.446 -0.279 RESID 64 (V): HA 4.361 4.361 4.148 0.213 RESID 64 (V): CA 58.470 58.470 61.027 -2.557 RESID 64 (V): CB 31.939 31.939 34.306 -2.367 RESID 64 (V): H 8.915 8.915 8.974 -0.059 RESID 65 (Y): N 121.421 121.421 123.402 -1.981 RESID 65 (Y): HA 5.893 5.893 4.860 1.033 RESID 65 (Y): CA 53.115 53.115 55.537 -2.422 RESID 65 (Y): CB 39.948 39.948 40.203 -0.255 RESID 65 (Y): H 8.207 8.207 7.768 0.439 RESID 66 (E): N 117.842 117.842 119.887 -2.045 RESID 66 (E): HA 4.793 4.793 4.635 0.158 RESID 66 (E): CB 30.949 30.949 31.697 -0.748 RESID 66 (E): H 8.875 8.875 8.715 0.160 RESID 67 (E): N 125.220 125.220 119.407 5.813 RESID 67 (E): HA 4.084 4.084 4.930 -0.846 RESID 67 (E): CA 54.157 54.157 56.526 -2.369 RESID 67 (E): CB 27.697 27.697 33.131 -5.434 RESID 67 (E): H 9.033 9.033 8.225 0.808 RESID 68 (E): N 127.058 127.058 124.236 2.822 RESID 68 (E): HA 4.358 4.358 4.204 0.154 RESID 68 (E): CA 53.193 53.193 57.271 -4.078 RESID 68 (E): CB 28.405 28.405 29.763 -1.358 RESID 68 (E): H 8.546 8.546 8.390 0.156 RESID 69 (V): N 125.782 125.782 125.624 0.158 RESID 69 (V): HA 4.046 4.046 4.534 -0.488 RESID 69 (V): CA 59.775 59.775 62.267 -2.492 RESID 69 (V): CB 30.174 30.174 32.539 -2.365 RESID 69 (V): H 8.422 8.422 8.456 -0.034 N HA C CA CB H RESID 4 (R): 2.720 ----- ----- ----- ----- -0.201 RESID 5 (K): 1.594 -0.232 ----- -2.501 -2.486 0.070 RESID 6 (L): 8.360 -0.301 ----- -1.878 -3.413 -0.104 RESID 7 (M): 2.808 -0.130 ----- -1.550 -2.106 -0.018 RESID 8 (K): 2.332 0.207 ----- -2.782 -1.128 0.868 RESID 9 (T): -2.721 -0.128 ----- -3.580 -1.636 0.336 RESID 10 (Q): 0.110 -0.551 ----- -2.105 -2.885 -0.171 RESID 11 (E): 2.794 -0.151 ----- -2.180 -2.859 0.284 RESID 12 (E): 0.935 -0.149 ----- -2.806 -1.897 0.055 RESID 13 (L): -1.447 -0.247 ----- -3.411 -1.671 -0.021 RESID 14 (T): -0.648 -0.721 ----- -2.148 -2.713 -0.065 RESID 15 (E): -1.191 -0.155 ----- -3.326 -2.984 -0.746 RESID 16 (I): -0.105 0.157 ----- -3.090 -1.702 -1.216 RESID 17 (V): 1.748 -0.457 ----- -1.769 -3.152 0.154 RESID 18 (R): 0.686 -0.617 ----- -2.094 -2.840 0.521 RESID 19 (D): 2.508 -0.292 ----- -1.686 -3.116 -0.233 RESID 20 (H): -2.418 -0.243 ----- -1.035 -3.660 -0.023 RESID 21 (F): -4.543 -0.108 ----- -0.063 -1.866 -0.091 RESID 22 (S): -0.116 0.298 ----- -2.299 -2.646 -0.191 RESID 23 (D): -3.509 -0.228 ----- -3.211 -2.590 -0.859 RESID 24 (M): -0.845 -0.537 ----- -2.039 -1.782 0.004 RESID 25 (G): -1.888 ----- ----- -2.757 ----- -0.050 RESID 26 (E): -3.266 0.098 ----- -1.824 -2.942 0.144 RESID 27 (I): 6.007 0.254 ----- -0.969 -0.477 0.782 RESID 28 (A): 0.547 0.370 ----- -2.576 -2.497 0.552 RESID 29 (T): -2.392 -0.150 ----- -2.854 -1.284 -0.039 RESID 30 (L): 0.902 0.148 ----- -2.190 -1.811 -0.321 RESID 31 (Y): -1.266 0.258 ----- -3.953 -1.243 0.097 RESID 32 (V): 1.719 -0.332 ----- -1.595 -2.518 0.532 RESID 33 (Q): 1.183 0.140 ----- -1.879 -1.520 1.095 RESID 34 (V): -0.507 0.060 ----- -2.826 -0.355 0.405 RESID 35 (Y): -1.097 0.342 ----- -3.367 -1.592 0.043 RESID 36 (E): 1.069 0.071 ----- -3.325 -0.573 -0.315 RESID 37 (S): 2.473 -0.174 ----- -1.542 -3.086 0.158 RESID 38 (S): 3.256 -0.307 ----- 0.319 -2.924 0.565 RESID 39 (L): -1.139 -0.174 ----- -2.476 -3.700 -0.367 RESID 40 (E): -1.017 -0.776 ----- -1.149 -3.672 -0.625 RESID 41 (S): -6.752 0.271 ----- -4.303 -1.692 -0.843 RESID 42 (L): -3.125 0.507 ----- -2.852 1.829 0.554 RESID 43 (V): 1.503 -0.705 ----- -1.736 -2.270 1.000 RESID 44 (G): 5.074 ----- ----- -1.422 ----- -1.385 RESID 45 (G): 9.202 ----- ----- -2.240 ----- 0.903 RESID 46 (V): 2.221 -0.296 ----- -3.990 -0.968 0.412 RESID 47 (I): 1.073 0.471 ----- ----- -1.016 0.117 RESID 48 (F): -1.123 0.230 ----- -1.314 -1.838 1.088 RESID 49 (E): 0.332 0.074 ----- -2.843 -2.619 1.190 RESID 50 (D): -3.697 -0.225 ----- -2.079 -2.901 -0.602 RESID 51 (G): 0.579 ----- ----- -2.984 ----- 0.388 RESID 52 (R): 1.114 0.026 ----- 1.102 -0.887 0.253 RESID 53 (H): -4.031 0.672 ----- -3.888 -1.912 0.528 RESID 54 (Y): -5.483 0.708 ----- -2.929 -2.110 0.223 RESID 55 (T): -3.069 0.512 ----- -3.154 -0.345 0.765 RESID 56 (F): ----- 1.604 ----- -5.011 3.651 ----- RESID 57 (V): -4.901 0.413 ----- -1.706 -0.154 0.709 RESID 58 (Y): 0.850 0.405 ----- -1.517 -1.439 0.705 RESID 59 (E): -5.762 0.054 ----- -1.801 -0.488 -0.000 RESID 60 (N): -1.978 0.042 ----- -4.385 -2.552 0.960 RESID 61 (E): -7.263 -0.902 ----- -1.082 -6.740 0.413 RESID 62 (D): -2.171 -0.151 ----- ----- -1.679 -0.637 RESID 63 (L): -3.109 -0.134 ----- -3.672 -0.328 -0.446 RESID 64 (V): -0.279 0.213 ----- -2.557 -2.367 -0.059 RESID 65 (Y): -1.981 1.033 ----- -2.422 -0.255 0.439 RESID 66 (E): -2.045 0.158 ----- ----- -0.748 0.160 RESID 67 (E): 5.813 -0.846 ----- -2.369 -5.434 0.808 RESID 68 (E): 2.822 0.154 ----- -4.078 -1.358 0.156 RESID 69 (V): 0.158 -0.488 ----- -2.492 -2.365 -0.034 DATA CS_STAT_INFO N RMS: 3.196 ppm Count: 66 Average Difference: 0.170 +/- 3.216 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 61 Average Difference: 0.016 +/- 0.448 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: 2.634 ppm Count: 62 Average Difference: 2.391 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 2.439 ppm Count: 61 Average Difference: 1.940 +/- 1.492 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 66 Average Difference: -0.129 +/- 0.547 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.996 120.996 120.861 0.135 RESID 3 (D): H 8.416 8.416 7.997 0.419 RESID 4 (R): N 120.957 120.957 123.922 -2.965 RESID 4 (R): H 8.187 8.187 8.379 -0.192 RESID 5 (K): N 122.746 122.746 122.212 0.534 RESID 5 (K): HA 4.209 4.209 4.240 -0.031 RESID 5 (K): CA 53.562 53.562 56.480 -2.918 RESID 5 (K): CB 30.595 30.595 32.449 -1.854 RESID 5 (K): H 8.223 8.223 8.207 0.016 RESID 6 (L): N 124.432 124.432 125.750 -1.318 RESID 6 (L): HA 4.345 4.345 4.616 -0.271 RESID 6 (L): CA 52.051 52.051 53.868 -1.817 RESID 6 (L): CB 39.833 39.833 43.020 -3.187 RESID 6 (L): H 8.258 8.258 8.419 -0.161 RESID 7 (M): N 122.420 122.420 121.148 1.272 RESID 7 (M): HA 4.529 4.529 4.660 -0.132 RESID 7 (M): CA 52.288 52.288 55.317 -3.029 RESID 7 (M): CB 30.827 30.827 32.861 -2.034 RESID 7 (M): H 8.284 8.284 8.209 0.075 RESID 8 (K): N 124.204 124.204 120.536 3.668 RESID 8 (K): HA 4.461 4.461 4.485 -0.024 RESID 8 (K): CA 53.986 53.986 56.766 -2.780 RESID 8 (K): CB 31.771 31.771 32.718 -0.947 RESID 8 (K): H 9.420 9.420 8.493 0.927 RESID 9 (T): N 113.488 113.488 108.577 4.911 RESID 9 (T): HA 4.366 4.366 4.660 -0.294 RESID 9 (T): CA 57.964 57.964 60.278 -2.314 RESID 9 (T): CB 68.912 68.912 72.181 -3.269 RESID 9 (T): H 8.817 8.817 7.923 0.894 RESID 10 (Q): N 121.509 121.509 121.646 -0.137 RESID 10 (Q): HA 3.012 3.012 3.755 -0.743 RESID 10 (Q): CA 57.666 57.666 59.913 -2.247 RESID 10 (Q): CB 24.850 24.850 28.241 -3.390 RESID 10 (Q): H 8.586 8.586 8.812 -0.226 RESID 11 (E): N 121.406 121.406 119.595 1.811 RESID 11 (E): HA 3.801 3.801 3.939 -0.138 RESID 11 (E): CA 57.739 57.739 59.965 -2.226 RESID 11 (E): CB 26.332 26.332 28.983 -2.651 RESID 11 (E): H 8.998 8.998 8.512 0.486 RESID 12 (E): N 120.601 120.601 119.418 1.183 RESID 12 (E): HA 3.864 3.864 4.026 -0.162 RESID 12 (E): CA 56.542 56.542 59.149 -2.607 RESID 12 (E): CB 27.796 27.796 29.614 -1.818 RESID 12 (E): H 7.688 7.688 7.755 -0.067 RESID 13 (L): N 117.867 117.867 119.672 -1.805 RESID 13 (L): HA 3.755 3.755 4.175 -0.420 RESID 13 (L): CA 54.855 54.855 58.335 -3.480 RESID 13 (L): CB 40.140 40.140 41.232 -1.092 RESID 13 (L): H 8.172 8.172 7.782 0.390 RESID 14 (T): N 115.136 115.136 115.393 -0.257 RESID 14 (T): HA 3.256 3.256 4.064 -0.808 RESID 14 (T): CA 64.768 64.768 66.917 -2.149 RESID 14 (T): CB 65.545 65.545 68.395 -2.850 RESID 14 (T): H 8.166 8.166 7.802 0.364 RESID 15 (E): N 120.674 120.674 121.944 -1.270 RESID 15 (E): HA 3.857 3.857 4.156 -0.299 RESID 15 (E): CA 56.467 56.467 59.164 -2.697 RESID 15 (E): CB 26.370 26.370 29.197 -2.827 RESID 15 (E): H 7.504 7.504 8.323 -0.819 RESID 16 (I): N 119.946 119.946 121.400 -1.454 RESID 16 (I): HA 3.602 3.602 3.682 -0.080 RESID 16 (I): CA 62.428 62.428 65.951 -3.523 RESID 16 (I): CB 35.913 35.913 37.738 -1.825 RESID 16 (I): H 7.162 7.162 8.662 -1.500 RESID 17 (V): N 120.087 120.087 118.092 1.995 RESID 17 (V): HA 3.001 3.001 3.757 -0.756 RESID 17 (V): CA 64.706 64.706 65.846 -1.140 RESID 17 (V): CB 28.391 28.391 31.006 -2.615 RESID 17 (V): H 7.539 7.539 7.595 -0.056 RESID 18 (R): N 121.099 121.099 120.150 0.949 RESID 18 (R): HA 3.438 3.438 4.091 -0.653 RESID 18 (R): CA 57.834 57.834 59.648 -1.814 RESID 18 (R): CB 27.388 27.388 30.177 -2.789 RESID 18 (R): H 8.708 8.708 8.250 0.458 RESID 19 (D): N 118.955 118.955 119.647 -0.692 RESID 19 (D): HA 4.215 4.215 4.377 -0.162 RESID 19 (D): CA 54.604 54.604 57.697 -3.094 RESID 19 (D): CB 37.705 37.705 40.933 -3.228 RESID 19 (D): H 8.286 8.286 8.399 -0.113 RESID 20 (H): N 116.419 116.419 116.261 0.158 RESID 20 (H): HA 4.147 4.147 4.420 -0.273 RESID 20 (H): CA 56.243 56.243 58.073 -1.830 RESID 20 (H): CB 26.196 26.196 30.442 -4.245 RESID 20 (H): H 7.532 7.532 8.392 -0.860 RESID 21 (F): N 116.347 116.347 118.787 -2.440 RESID 21 (F): HA 4.463 4.463 4.763 -0.300 RESID 21 (F): CA 58.279 58.279 58.265 0.014 RESID 21 (F): CB 36.780 36.780 40.642 -3.862 RESID 21 (F): H 7.983 7.983 8.187 -0.204 RESID 22 (S): N 116.555 116.555 116.962 -0.407 RESID 22 (S): HA 4.541 4.541 4.282 0.259 RESID 22 (S): CA 59.013 59.013 61.709 -2.696 RESID 22 (S): CB 60.225 60.225 63.123 -2.898 RESID 22 (S): H 8.578 8.578 8.318 0.260 RESID 23 (D): N 118.564 118.564 120.725 -2.161 RESID 23 (D): HA 4.581 4.581 4.827 -0.246 RESID 23 (D): CA 52.796 52.796 54.846 -2.050 RESID 23 (D): CB 38.460 38.460 41.024 -2.564 RESID 23 (D): H 7.246 7.246 8.153 -0.907 RESID 24 (M): N 116.378 116.378 117.803 -1.425 RESID 24 (M): HA 4.207 4.207 4.760 -0.553 RESID 24 (M): CA 53.696 53.696 55.169 -1.474 RESID 24 (M): CB 32.101 32.101 34.326 -2.225 RESID 24 (M): H 7.958 7.958 8.027 -0.069 RESID 25 (G): N 107.470 107.470 107.910 -0.440 RESID 25 (G): CA 42.230 42.230 44.577 -2.347 RESID 25 (G): H 7.475 7.475 7.680 -0.205 RESID 26 (E): N 117.869 117.869 121.414 -3.545 RESID 26 (E): HA 4.452 4.452 4.344 0.108 RESID 26 (E): CA 52.851 52.851 54.685 -1.834 RESID 26 (E): CB 27.412 27.412 30.377 -2.965 RESID 26 (E): H 8.397 8.397 8.130 0.267 RESID 27 (I): N 129.460 129.460 125.237 4.223 RESID 27 (I): HA 3.206 3.206 3.510 -0.304 RESID 27 (I): CA 61.133 61.133 62.835 -1.702 RESID 27 (I): CB 36.987 36.987 37.817 -0.830 RESID 27 (I): H 8.980 8.980 8.476 0.504 RESID 28 (A): N 131.875 131.875 131.000 0.875 RESID 28 (A): HA 4.492 4.492 4.258 0.234 RESID 28 (A): CA 50.949 50.949 52.998 -2.049 RESID 28 (A): CB 17.101 17.101 20.289 -3.188 RESID 28 (A): H 9.208 9.208 8.737 0.471 RESID 29 (T): N 112.070 112.070 113.380 -1.310 RESID 29 (T): HA 4.346 4.346 4.406 -0.060 RESID 29 (T): CA 58.963 58.963 61.520 -2.557 RESID 29 (T): CB 69.475 69.475 71.070 -1.595 RESID 29 (T): H 7.803 7.803 7.673 0.130 RESID 30 (L): N 129.754 129.754 128.014 1.740 RESID 30 (L): HA 4.878 4.878 4.735 0.143 RESID 30 (L): CA 52.316 52.316 54.029 -1.713 RESID 30 (L): CB 42.195 42.195 42.967 -0.772 RESID 30 (L): H 8.388 8.388 8.397 -0.009 RESID 31 (Y): N 124.642 124.642 125.746 -1.104 RESID 31 (Y): HA 5.108 5.108 4.883 0.225 RESID 31 (Y): CA 52.174 52.174 56.048 -3.874 RESID 31 (Y): CB 38.406 38.406 39.101 -0.695 RESID 31 (Y): H 8.837 8.837 8.842 -0.005 RESID 32 (V): N 121.165 121.165 119.520 1.645 RESID 32 (V): HA 4.083 4.083 4.299 -0.216 RESID 32 (V): CA 59.645 59.645 61.146 -1.501 RESID 32 (V): CB 32.016 32.016 35.119 -3.103 RESID 32 (V): H 8.684 8.684 8.200 0.484 RESID 33 (Q): N 126.911 126.911 125.017 1.894 RESID 33 (Q): HA 4.462 4.462 4.371 0.091 RESID 33 (Q): CA 54.266 54.266 56.058 -1.792 RESID 33 (Q): CB 28.717 28.717 30.655 -1.938 RESID 33 (Q): H 9.633 9.633 8.452 1.181 RESID 34 (V): N 117.041 117.041 118.198 -1.157 RESID 34 (V): HA 4.313 4.313 4.328 -0.015 RESID 34 (V): CA 59.270 59.270 61.585 -2.315 RESID 34 (V): CB 33.725 33.725 33.856 -0.131 RESID 34 (V): H 7.840 7.840 7.515 0.325 RESID 35 (Y): N 128.263 128.263 129.616 -1.353 RESID 35 (Y): HA 5.415 5.415 4.940 0.475 RESID 35 (Y): CA 52.594 52.594 55.217 -2.623 RESID 35 (Y): CB 38.583 38.583 39.123 -0.540 RESID 35 (Y): H 8.580 8.580 8.583 -0.003 RESID 36 (E): N 129.574 129.574 129.210 0.364 RESID 36 (E): HA 4.403 4.403 4.046 0.357 RESID 36 (E): CA 51.421 51.421 55.703 -4.282 RESID 36 (E): CB 28.035 28.035 28.880 -0.845 RESID 36 (E): H 8.118 8.118 8.611 -0.493 RESID 37 (S): N 121.805 121.805 120.291 1.514 RESID 37 (S): HA 3.754 3.754 3.730 0.024 RESID 37 (S): CA 57.817 57.817 60.084 -2.267 RESID 37 (S): CB 60.041 60.041 63.170 -3.129 RESID 37 (S): H 8.312 8.312 8.229 0.083 RESID 38 (S): N 116.337 116.337 114.324 2.013 RESID 38 (S): HA 4.214 4.214 4.602 -0.388 RESID 38 (S): CA 58.237 58.237 57.862 0.375 RESID 38 (S): CB 60.243 60.243 64.015 -3.772 RESID 38 (S): H 8.389 8.389 7.902 0.487 RESID 39 (L): N 119.070 119.070 119.759 -0.689 RESID 39 (L): HA 4.414 4.414 4.516 -0.102 RESID 39 (L): CA 51.365 51.365 53.201 -1.836 RESID 39 (L): CB 40.504 40.504 44.981 -4.477 RESID 39 (L): H 6.905 6.905 7.041 -0.136 RESID 40 (E): N 118.837 118.837 120.242 -1.405 RESID 40 (E): HA 3.781 3.781 4.676 -0.895 RESID 40 (E): CA 54.621 54.621 55.765 -1.144 RESID 40 (E): CB 26.307 26.307 29.544 -3.236 RESID 40 (E): H 7.814 7.814 8.641 -0.827 RESID 41 (S): N 110.546 110.546 116.168 -5.622 RESID 41 (S): HA 5.730 5.730 4.992 0.738 RESID 41 (S): CA 52.696 52.696 57.122 -4.426 RESID 41 (S): CB 63.820 63.820 66.014 -2.194 RESID 41 (S): H 7.452 7.452 8.364 -0.912 RESID 42 (L): N 124.649 124.649 125.584 -0.935 RESID 42 (L): HA 5.384 5.384 4.866 0.518 RESID 42 (L): CA 51.231 51.231 54.793 -3.562 RESID 42 (L): CB 46.451 46.451 45.428 1.022 RESID 42 (L): H 9.281 9.281 8.342 0.939 RESID 43 (V): N 125.093 125.093 123.284 1.809 RESID 43 (V): HA 4.629 4.629 4.784 -0.155 RESID 43 (V): CA 58.185 58.185 60.042 -1.857 RESID 43 (V): CB 33.136 33.136 35.394 -2.258 RESID 43 (V): H 8.849 8.849 7.941 0.907 RESID 44 (G): N 114.807 114.807 108.651 6.156 RESID 44 (G): CA 43.685 43.685 45.371 -1.686 RESID 44 (G): H 7.156 7.156 8.369 -1.213 RESID 45 (G): N 117.443 117.443 109.749 7.694 RESID 45 (G): CA 43.268 43.268 46.028 -2.760 RESID 45 (G): H 8.582 8.582 7.763 0.819 RESID 46 (V): N 117.075 117.075 118.139 -1.064 RESID 46 (V): HA 4.726 4.726 4.548 0.178 RESID 46 (V): CA 56.843 56.843 61.751 -4.908 RESID 46 (V): CB 33.568 33.568 35.463 -1.895 RESID 46 (V): H 8.875 8.875 8.434 0.441 RESID 47 (I): N 125.899 125.899 128.495 -2.596 RESID 47 (I): HA 4.778 4.778 4.399 0.379 RESID 47 (I): CB 37.664 37.664 40.290 -2.626 RESID 47 (I): H 8.765 8.765 8.164 0.601 RESID 48 (F): N 126.624 126.624 126.003 0.621 RESID 48 (F): HA 4.777 4.777 4.881 -0.104 RESID 48 (F): CA 56.162 56.162 56.358 -0.196 RESID 48 (F): CB 38.742 38.742 42.117 -3.376 RESID 48 (F): H 9.269 9.269 8.555 0.714 RESID 49 (E): N 123.550 123.550 121.924 1.626 RESID 49 (E): HA 4.021 4.021 4.002 0.019 RESID 49 (E): CA 56.574 56.574 59.230 -2.656 RESID 49 (E): CB 26.939 26.939 29.794 -2.856 RESID 49 (E): H 9.331 9.331 8.308 1.023 RESID 50 (D): N 113.383 113.383 117.012 -3.629 RESID 50 (D): HA 4.443 4.443 4.692 -0.249 RESID 50 (D): CA 51.307 51.307 54.114 -2.807 RESID 50 (D): CB 38.062 38.062 41.308 -3.246 RESID 50 (D): H 7.674 7.674 8.522 -0.848 RESID 51 (G): N 107.745 107.745 107.545 0.200 RESID 51 (G): CA 42.245 42.245 45.059 -2.814 RESID 51 (G): H 7.884 7.884 7.573 0.311 RESID 52 (R): N 120.713 120.713 119.671 1.042 RESID 52 (R): HA 4.292 4.292 4.399 -0.107 RESID 52 (R): CA 55.314 55.314 54.395 0.919 RESID 52 (R): CB 29.759 29.759 30.716 -0.957 RESID 52 (R): H 7.880 7.880 7.795 0.085 RESID 53 (H): N 120.216 120.216 123.234 -3.018 RESID 53 (H): HA 5.671 5.671 4.705 0.966 RESID 53 (H): CA 50.579 50.579 55.252 -4.673 RESID 53 (H): CB 29.165 29.165 30.873 -1.708 RESID 53 (H): H 8.961 8.961 8.306 0.655 RESID 54 (Y): N 121.480 121.480 126.854 -5.374 RESID 54 (Y): HA 5.574 5.574 5.000 0.574 RESID 54 (Y): CA 53.397 53.397 56.615 -3.218 RESID 54 (Y): CB 39.788 39.788 42.608 -2.820 RESID 54 (Y): H 9.259 9.259 8.912 0.347 RESID 55 (T): N 113.818 113.818 117.788 -3.970 RESID 55 (T): HA 5.013 5.013 4.621 0.392 RESID 55 (T): CA 57.994 57.994 61.430 -3.436 RESID 55 (T): CB 67.733 67.733 67.683 0.050 RESID 55 (T): H 9.242 9.242 8.834 0.408 RESID 56 (F): HA 5.987 5.987 4.765 1.222 RESID 56 (F): CA 53.946 53.946 59.404 -5.458 RESID 56 (F): CB 42.416 42.416 39.688 2.728 RESID 57 (V): N 120.407 120.407 125.456 -5.049 RESID 57 (V): HA 4.683 4.683 4.302 0.381 RESID 57 (V): CA 59.696 59.696 61.767 -2.071 RESID 57 (V): CB 33.227 33.227 34.192 -0.965 RESID 57 (V): H 9.076 9.076 9.126 -0.050 RESID 58 (Y): N 131.325 131.325 129.822 1.503 RESID 58 (Y): HA 5.504 5.504 5.251 0.253 RESID 58 (Y): CA 53.883 53.883 54.920 -1.037 RESID 58 (Y): CB 38.558 38.558 40.430 -1.872 RESID 58 (Y): H 9.821 9.821 9.172 0.649 RESID 59 (E): N 123.904 123.904 128.077 -4.173 RESID 59 (E): HA 4.519 4.519 4.561 -0.042 RESID 59 (E): CA 52.718 52.718 54.274 -1.556 RESID 59 (E): CB 29.084 29.084 29.722 -0.638 RESID 59 (E): H 8.182 8.182 8.736 -0.554 RESID 60 (N): N 123.227 123.227 124.956 -1.729 RESID 60 (N): HA 4.247 4.247 3.995 0.252 RESID 60 (N): CA 51.876 51.876 56.761 -4.885 RESID 60 (N): CB 34.949 34.949 37.807 -2.858 RESID 60 (N): H 9.566 9.566 8.472 1.094 RESID 61 (E): N 107.647 107.647 113.727 -6.080 RESID 61 (E): HA 3.500 3.500 4.511 -1.011 RESID 61 (E): CA 54.765 54.765 56.151 -1.387 RESID 61 (E): CB 25.167 25.167 32.191 -7.024 RESID 61 (E): H 8.387 8.387 7.981 0.406 RESID 62 (D): N 119.350 119.350 122.965 -3.615 RESID 62 (D): HA 4.724 4.724 4.659 0.065 RESID 62 (D): CB 41.251 41.251 41.898 -0.647 RESID 62 (D): H 7.314 7.314 8.040 -0.726 RESID 63 (L): N 123.998 123.998 126.275 -2.277 RESID 63 (L): HA 5.037 5.037 4.757 0.280 RESID 63 (L): CA 51.075 51.075 53.608 -2.533 RESID 63 (L): CB 42.312 42.312 42.286 0.026 RESID 63 (L): H 8.226 8.226 8.542 -0.316 RESID 64 (V): N 127.167 127.167 124.921 2.246 RESID 64 (V): HA 4.361 4.361 3.769 0.592 RESID 64 (V): CA 58.470 58.470 60.882 -2.412 RESID 64 (V): CB 31.939 31.939 32.140 -0.201 RESID 64 (V): H 8.915 8.915 8.831 0.084 RESID 65 (Y): N 121.421 121.421 122.358 -0.937 RESID 65 (Y): HA 5.893 5.893 5.363 0.530 RESID 65 (Y): CA 53.115 53.115 54.274 -1.159 RESID 65 (Y): CB 39.948 39.948 41.120 -1.172 RESID 65 (Y): H 8.207 8.207 7.864 0.343 RESID 66 (E): N 117.842 117.842 120.192 -2.350 RESID 66 (E): HA 4.793 4.793 4.730 0.063 RESID 66 (E): CB 30.949 30.949 33.210 -2.261 RESID 66 (E): H 8.875 8.875 8.622 0.253 RESID 67 (E): N 125.220 125.220 120.705 4.515 RESID 67 (E): HA 4.084 4.084 4.675 -0.591 RESID 67 (E): CA 54.157 54.157 54.952 -0.795 RESID 67 (E): CB 27.697 27.697 32.221 -4.524 RESID 67 (E): H 9.033 9.033 8.689 0.344 RESID 68 (E): N 127.058 127.058 128.025 -0.967 RESID 68 (E): HA 4.358 4.358 4.148 0.210 RESID 68 (E): CA 53.193 53.193 57.142 -3.949 RESID 68 (E): CB 28.405 28.405 29.538 -1.133 RESID 68 (E): H 8.546 8.546 8.078 0.468 RESID 69 (V): N 125.782 125.782 125.623 0.159 RESID 69 (V): HA 4.046 4.046 4.326 -0.280 RESID 69 (V): CA 59.775 59.775 61.958 -2.183 RESID 69 (V): CB 30.174 30.174 33.302 -3.128 RESID 69 (V): H 8.422 8.422 8.524 -0.102 N HA C CA CB H RESID 4 (R): -2.965 ----- ----- ----- ----- -0.192 RESID 5 (K): 0.534 -0.031 ----- -2.918 -1.854 0.016 RESID 6 (L): -1.318 -0.271 ----- -1.817 -3.187 -0.161 RESID 7 (M): 1.272 -0.132 ----- -3.029 -2.034 0.075 RESID 8 (K): 3.668 -0.024 ----- -2.780 -0.947 0.927 RESID 9 (T): 4.911 -0.294 ----- -2.314 -3.269 0.894 RESID 10 (Q): -0.137 -0.743 ----- -2.247 -3.390 -0.226 RESID 11 (E): 1.811 -0.138 ----- -2.226 -2.651 0.486 RESID 12 (E): 1.183 -0.162 ----- -2.607 -1.818 -0.067 RESID 13 (L): -1.805 -0.420 ----- -3.480 -1.092 0.390 RESID 14 (T): -0.257 -0.808 ----- -2.149 -2.850 0.364 RESID 15 (E): -1.270 -0.299 ----- -2.697 -2.827 -0.819 RESID 16 (I): -1.454 -0.080 ----- -3.523 -1.825 -1.500 RESID 17 (V): 1.995 -0.756 ----- -1.140 -2.615 -0.056 RESID 18 (R): 0.949 -0.653 ----- -1.814 -2.789 0.458 RESID 19 (D): -0.692 -0.162 ----- -3.094 -3.228 -0.113 RESID 20 (H): 0.158 -0.273 ----- -1.830 -4.245 -0.860 RESID 21 (F): -2.440 -0.300 ----- 0.014 -3.862 -0.204 RESID 22 (S): -0.407 0.259 ----- -2.696 -2.898 0.260 RESID 23 (D): -2.161 -0.246 ----- -2.050 -2.564 -0.907 RESID 24 (M): -1.425 -0.553 ----- -1.474 -2.225 -0.069 RESID 25 (G): -0.440 ----- ----- -2.347 ----- -0.205 RESID 26 (E): -3.545 0.108 ----- -1.834 -2.965 0.267 RESID 27 (I): 4.223 -0.304 ----- -1.702 -0.830 0.504 RESID 28 (A): 0.875 0.234 ----- -2.049 -3.188 0.471 RESID 29 (T): -1.310 -0.060 ----- -2.557 -1.595 0.130 RESID 30 (L): 1.740 0.143 ----- -1.713 -0.772 -0.009 RESID 31 (Y): -1.104 0.225 ----- -3.874 -0.695 -0.005 RESID 32 (V): 1.645 -0.216 ----- -1.501 -3.103 0.484 RESID 33 (Q): 1.894 0.091 ----- -1.792 -1.938 1.181 RESID 34 (V): -1.157 -0.015 ----- -2.315 -0.131 0.325 RESID 35 (Y): -1.353 0.475 ----- -2.623 -0.540 -0.003 RESID 36 (E): 0.364 0.357 ----- -4.282 -0.845 -0.493 RESID 37 (S): 1.514 0.024 ----- -2.267 -3.129 0.083 RESID 38 (S): 2.013 -0.388 ----- 0.375 -3.772 0.487 RESID 39 (L): -0.689 -0.102 ----- -1.836 -4.477 -0.136 RESID 40 (E): -1.405 -0.895 ----- -1.144 -3.236 -0.827 RESID 41 (S): -5.622 0.738 ----- -4.426 -2.194 -0.912 RESID 42 (L): -0.935 0.518 ----- -3.562 1.022 0.939 RESID 43 (V): 1.809 -0.155 ----- -1.857 -2.258 0.907 RESID 44 (G): 6.156 ----- ----- -1.686 ----- -1.213 RESID 45 (G): 7.694 ----- ----- -2.760 ----- 0.819 RESID 46 (V): -1.064 0.178 ----- -4.908 -1.895 0.441 RESID 47 (I): -2.596 0.379 ----- ----- -2.626 0.601 RESID 48 (F): 0.621 -0.104 ----- -0.196 -3.376 0.714 RESID 49 (E): 1.626 0.019 ----- -2.656 -2.856 1.023 RESID 50 (D): -3.629 -0.249 ----- -2.807 -3.246 -0.848 RESID 51 (G): 0.200 ----- ----- -2.814 ----- 0.311 RESID 52 (R): 1.042 -0.107 ----- 0.919 -0.957 0.085 RESID 53 (H): -3.018 0.966 ----- -4.673 -1.708 0.655 RESID 54 (Y): -5.374 0.574 ----- -3.218 -2.820 0.347 RESID 55 (T): -3.970 0.392 ----- -3.436 0.050 0.408 RESID 56 (F): ----- 1.222 ----- -5.458 2.728 ----- RESID 57 (V): -5.049 0.381 ----- -2.071 -0.965 -0.050 RESID 58 (Y): 1.503 0.253 ----- -1.037 -1.872 0.649 RESID 59 (E): -4.173 -0.042 ----- -1.556 -0.638 -0.554 RESID 60 (N): -1.729 0.252 ----- -4.885 -2.858 1.094 RESID 61 (E): -6.080 -1.011 ----- -1.387 -7.024 0.406 RESID 62 (D): -3.615 0.065 ----- ----- -0.647 -0.726 RESID 63 (L): -2.277 0.280 ----- -2.533 0.026 -0.316 RESID 64 (V): 2.246 0.592 ----- -2.412 -0.201 0.084 RESID 65 (Y): -0.937 0.530 ----- -1.159 -1.172 0.343 RESID 66 (E): -2.350 0.063 ----- ----- -2.261 0.253 RESID 67 (E): 4.515 -0.591 ----- -0.795 -4.524 0.344 RESID 68 (E): -0.967 0.210 ----- -3.949 -1.133 0.468 RESID 69 (V): 0.159 -0.280 ----- -2.183 -3.128 -0.102 DATA CS_STAT_INFO N RMS: 2.707 ppm Count: 66 Average Difference: 0.337 +/- 2.706 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 61 Average Difference: 0.022 +/- 0.436 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: 62 Average Difference: 2.368 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 2.604 ppm Count: 61 Average Difference: 2.130 +/- 1.510 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 66 Average Difference: -0.114 +/- 0.576 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.996 120.996 118.562 2.434 RESID 3 (D): H 8.416 8.416 8.520 -0.104 RESID 4 (R): N 120.957 120.957 119.457 1.500 RESID 4 (R): H 8.187 8.187 8.217 -0.030 RESID 5 (K): N 122.746 122.746 121.157 1.589 RESID 5 (K): HA 4.209 4.209 4.235 -0.026 RESID 5 (K): CA 53.562 53.562 56.849 -3.287 RESID 5 (K): CB 30.595 30.595 30.308 0.287 RESID 5 (K): H 8.223 8.223 8.230 -0.007 RESID 6 (L): N 124.432 124.432 121.886 2.546 RESID 6 (L): HA 4.345 4.345 4.605 -0.260 RESID 6 (L): CA 52.051 52.051 54.065 -2.014 RESID 6 (L): CB 39.833 39.833 43.197 -3.364 RESID 6 (L): H 8.258 8.258 8.127 0.131 RESID 7 (M): N 122.420 122.420 121.930 0.490 RESID 7 (M): HA 4.529 4.529 4.647 -0.118 RESID 7 (M): CA 52.288 52.288 53.225 -0.937 RESID 7 (M): CB 30.827 30.827 32.694 -1.867 RESID 7 (M): H 8.284 8.284 8.286 -0.002 RESID 8 (K): N 124.204 124.204 121.400 2.804 RESID 8 (K): HA 4.461 4.461 4.217 0.244 RESID 8 (K): CA 53.986 53.986 56.936 -2.950 RESID 8 (K): CB 31.771 31.771 32.906 -1.135 RESID 8 (K): H 9.420 9.420 8.483 0.937 RESID 9 (T): N 113.488 113.488 116.784 -3.296 RESID 9 (T): HA 4.366 4.366 4.432 -0.066 RESID 9 (T): CA 57.964 57.964 61.661 -3.697 RESID 9 (T): CB 68.912 68.912 70.110 -1.198 RESID 9 (T): H 8.817 8.817 8.379 0.438 RESID 10 (Q): N 121.509 121.509 120.243 1.266 RESID 10 (Q): HA 3.012 3.012 3.430 -0.418 RESID 10 (Q): CA 57.666 57.666 59.608 -1.942 RESID 10 (Q): CB 24.850 24.850 27.964 -3.114 RESID 10 (Q): H 8.586 8.586 8.490 0.096 RESID 11 (E): N 121.406 121.406 119.833 1.573 RESID 11 (E): HA 3.801 3.801 3.941 -0.140 RESID 11 (E): CA 57.739 57.739 59.760 -2.021 RESID 11 (E): CB 26.332 26.332 28.850 -2.518 RESID 11 (E): H 8.998 8.998 8.360 0.638 RESID 12 (E): N 120.601 120.601 119.596 1.005 RESID 12 (E): HA 3.864 3.864 4.028 -0.164 RESID 12 (E): CA 56.542 56.542 59.558 -3.016 RESID 12 (E): CB 27.796 27.796 29.595 -1.799 RESID 12 (E): H 7.688 7.688 7.739 -0.051 RESID 13 (L): N 117.867 117.867 119.104 -1.237 RESID 13 (L): HA 3.755 3.755 4.085 -0.330 RESID 13 (L): CA 54.855 54.855 58.033 -3.178 RESID 13 (L): CB 40.140 40.140 41.814 -1.674 RESID 13 (L): H 8.172 8.172 8.116 0.056 RESID 14 (T): N 115.136 115.136 115.790 -0.654 RESID 14 (T): HA 3.256 3.256 3.993 -0.737 RESID 14 (T): CA 64.768 64.768 67.043 -2.275 RESID 14 (T): CB 65.545 65.545 68.389 -2.844 RESID 14 (T): H 8.166 8.166 8.001 0.165 RESID 15 (E): N 120.674 120.674 121.848 -1.174 RESID 15 (E): HA 3.857 3.857 4.042 -0.185 RESID 15 (E): CA 56.467 56.467 59.767 -3.300 RESID 15 (E): CB 26.370 26.370 29.314 -2.944 RESID 15 (E): H 7.504 7.504 8.457 -0.953 RESID 16 (I): N 119.946 119.946 120.488 -0.542 RESID 16 (I): HA 3.602 3.602 3.589 0.013 RESID 16 (I): CA 62.428 62.428 65.710 -3.282 RESID 16 (I): CB 35.913 35.913 37.712 -1.799 RESID 16 (I): H 7.162 7.162 8.266 -1.104 RESID 17 (V): N 120.087 120.087 118.535 1.552 RESID 17 (V): HA 3.001 3.001 3.698 -0.697 RESID 17 (V): CA 64.706 64.706 66.723 -2.017 RESID 17 (V): CB 28.391 28.391 31.408 -3.017 RESID 17 (V): H 7.539 7.539 7.653 -0.114 RESID 18 (R): N 121.099 121.099 120.800 0.299 RESID 18 (R): HA 3.438 3.438 4.070 -0.632 RESID 18 (R): CA 57.834 57.834 59.970 -2.136 RESID 18 (R): CB 27.388 27.388 30.073 -2.685 RESID 18 (R): H 8.708 8.708 8.613 0.095 RESID 19 (D): N 118.955 118.955 118.971 -0.016 RESID 19 (D): HA 4.215 4.215 4.402 -0.187 RESID 19 (D): CA 54.604 54.604 57.483 -2.878 RESID 19 (D): CB 37.705 37.705 40.916 -3.211 RESID 19 (D): H 8.286 8.286 8.350 -0.064 RESID 20 (H): N 116.419 116.419 117.466 -1.047 RESID 20 (H): HA 4.147 4.147 4.350 -0.203 RESID 20 (H): CA 56.243 56.243 58.777 -2.534 RESID 20 (H): CB 26.196 26.196 30.587 -4.391 RESID 20 (H): H 7.532 7.532 7.789 -0.257 RESID 21 (F): N 116.347 116.347 120.174 -3.827 RESID 21 (F): HA 4.463 4.463 4.548 -0.085 RESID 21 (F): CA 58.279 58.279 59.095 -0.816 RESID 21 (F): CB 36.780 36.780 39.149 -2.369 RESID 21 (F): H 7.983 7.983 8.778 -0.795 RESID 22 (S): N 116.555 116.555 115.995 0.560 RESID 22 (S): HA 4.541 4.541 4.290 0.251 RESID 22 (S): CA 59.013 59.013 61.598 -2.585 RESID 22 (S): CB 60.225 60.225 62.914 -2.689 RESID 22 (S): H 8.578 8.578 8.604 -0.026 RESID 23 (D): N 118.564 118.564 120.560 -1.996 RESID 23 (D): HA 4.581 4.581 4.766 -0.185 RESID 23 (D): CA 52.796 52.796 55.196 -2.400 RESID 23 (D): CB 38.460 38.460 41.501 -3.041 RESID 23 (D): H 7.246 7.246 7.793 -0.547 RESID 24 (M): N 116.378 116.378 117.295 -0.917 RESID 24 (M): HA 4.207 4.207 4.726 -0.519 RESID 24 (M): CA 53.696 53.696 55.212 -1.516 RESID 24 (M): CB 32.101 32.101 34.252 -2.151 RESID 24 (M): H 7.958 7.958 7.960 -0.002 RESID 25 (G): N 107.470 107.470 107.958 -0.488 RESID 25 (G): CA 42.230 42.230 44.957 -2.727 RESID 25 (G): H 7.475 7.475 7.593 -0.118 RESID 26 (E): N 117.869 117.869 121.596 -3.727 RESID 26 (E): HA 4.452 4.452 4.420 0.032 RESID 26 (E): CA 52.851 52.851 54.611 -1.760 RESID 26 (E): CB 27.412 27.412 30.388 -2.976 RESID 26 (E): H 8.397 8.397 8.284 0.113 RESID 27 (I): N 129.460 129.460 123.349 6.111 RESID 27 (I): HA 3.206 3.206 3.008 0.198 RESID 27 (I): CA 61.133 61.133 62.623 -1.490 RESID 27 (I): CB 36.987 36.987 37.931 -0.944 RESID 27 (I): H 8.980 8.980 8.304 0.676 RESID 28 (A): N 131.875 131.875 130.455 1.420 RESID 28 (A): HA 4.492 4.492 4.490 0.002 RESID 28 (A): CA 50.949 50.949 52.959 -2.010 RESID 28 (A): CB 17.101 17.101 20.591 -3.490 RESID 28 (A): H 9.208 9.208 8.565 0.643 RESID 29 (T): N 112.070 112.070 114.466 -2.396 RESID 29 (T): HA 4.346 4.346 4.357 -0.011 RESID 29 (T): CA 58.963 58.963 61.841 -2.878 RESID 29 (T): CB 69.475 69.475 70.111 -0.636 RESID 29 (T): H 7.803 7.803 7.592 0.211 RESID 30 (L): N 129.754 129.754 128.271 1.483 RESID 30 (L): HA 4.878 4.878 4.386 0.492 RESID 30 (L): CA 52.316 52.316 55.408 -3.092 RESID 30 (L): CB 42.195 42.195 42.846 -0.651 RESID 30 (L): H 8.388 8.388 8.043 0.345 RESID 31 (Y): N 124.642 124.642 124.651 -0.009 RESID 31 (Y): HA 5.108 5.108 4.874 0.234 RESID 31 (Y): CA 52.174 52.174 56.267 -4.093 RESID 31 (Y): CB 38.406 38.406 39.342 -0.936 RESID 31 (Y): H 8.837 8.837 8.640 0.197 RESID 32 (V): N 121.165 121.165 120.913 0.252 RESID 32 (V): HA 4.083 4.083 4.205 -0.122 RESID 32 (V): CA 59.645 59.645 61.463 -1.818 RESID 32 (V): CB 32.016 32.016 34.692 -2.676 RESID 32 (V): H 8.684 8.684 8.155 0.529 RESID 33 (Q): N 126.911 126.911 125.194 1.717 RESID 33 (Q): HA 4.462 4.462 4.200 0.262 RESID 33 (Q): CA 54.266 54.266 56.867 -2.601 RESID 33 (Q): CB 28.717 28.717 29.456 -0.739 RESID 33 (Q): H 9.633 9.633 8.466 1.167 RESID 34 (V): N 117.041 117.041 113.426 3.615 RESID 34 (V): HA 4.313 4.313 4.325 -0.012 RESID 34 (V): CA 59.270 59.270 60.914 -1.644 RESID 34 (V): CB 33.725 33.725 32.183 1.542 RESID 34 (V): H 7.840 7.840 7.397 0.443 RESID 35 (Y): N 128.263 128.263 127.250 1.013 RESID 35 (Y): HA 5.415 5.415 4.543 0.872 RESID 35 (Y): CA 52.594 52.594 56.747 -4.153 RESID 35 (Y): CB 38.583 38.583 38.197 0.386 RESID 35 (Y): H 8.580 8.580 8.435 0.145 RESID 36 (E): N 129.574 129.574 129.097 0.477 RESID 36 (E): HA 4.403 4.403 4.181 0.222 RESID 36 (E): CA 51.421 51.421 55.870 -4.449 RESID 36 (E): CB 28.035 28.035 30.223 -2.188 RESID 36 (E): H 8.118 8.118 7.825 0.293 RESID 37 (S): N 121.805 121.805 119.758 2.047 RESID 37 (S): HA 3.754 3.754 4.323 -0.569 RESID 37 (S): CA 57.817 57.817 58.502 -0.685 RESID 37 (S): CB 60.041 60.041 64.496 -4.455 RESID 37 (S): H 8.312 8.312 8.543 -0.231 RESID 38 (S): N 116.337 116.337 116.697 -0.360 RESID 38 (S): HA 4.214 4.214 4.540 -0.326 RESID 38 (S): CA 58.237 58.237 59.397 -1.160 RESID 38 (S): CB 60.243 60.243 64.203 -3.960 RESID 38 (S): H 8.389 8.389 8.421 -0.032 RESID 39 (L): N 119.070 119.070 119.353 -0.283 RESID 39 (L): HA 4.414 4.414 4.542 -0.128 RESID 39 (L): CA 51.365 51.365 53.674 -2.309 RESID 39 (L): CB 40.504 40.504 44.560 -4.056 RESID 39 (L): H 6.905 6.905 7.465 -0.560 RESID 40 (E): N 118.837 118.837 119.338 -0.501 RESID 40 (E): HA 3.781 3.781 4.631 -0.850 RESID 40 (E): CA 54.621 54.621 55.841 -1.220 RESID 40 (E): CB 26.307 26.307 30.044 -3.737 RESID 40 (E): H 7.814 7.814 8.488 -0.674 RESID 41 (S): N 110.546 110.546 116.977 -6.431 RESID 41 (S): HA 5.730 5.730 5.129 0.601 RESID 41 (S): CA 52.696 52.696 57.602 -4.906 RESID 41 (S): CB 63.820 63.820 65.661 -1.841 RESID 41 (S): H 7.452 7.452 8.371 -0.919 RESID 42 (L): N 124.649 124.649 128.603 -3.954 RESID 42 (L): HA 5.384 5.384 4.857 0.527 RESID 42 (L): CA 51.231 51.231 54.249 -3.018 RESID 42 (L): CB 46.451 46.451 45.095 1.356 RESID 42 (L): H 9.281 9.281 8.780 0.501 RESID 43 (V): N 125.093 125.093 124.203 0.890 RESID 43 (V): HA 4.629 4.629 5.087 -0.458 RESID 43 (V): CA 58.185 58.185 60.231 -2.046 RESID 43 (V): CB 33.136 33.136 35.258 -2.122 RESID 43 (V): H 8.849 8.849 8.033 0.816 RESID 44 (G): N 114.807 114.807 110.150 4.657 RESID 44 (G): CA 43.685 43.685 45.284 -1.599 RESID 44 (G): H 7.156 7.156 8.336 -1.180 RESID 45 (G): N 117.443 117.443 110.113 7.330 RESID 45 (G): CA 43.268 43.268 45.699 -2.431 RESID 45 (G): H 8.582 8.582 7.709 0.873 RESID 46 (V): N 117.075 117.075 115.834 1.241 RESID 46 (V): HA 4.726 4.726 4.586 0.140 RESID 46 (V): CA 56.843 56.843 60.325 -3.482 RESID 46 (V): CB 33.568 33.568 32.687 0.881 RESID 46 (V): H 8.875 8.875 8.891 -0.016 RESID 47 (I): N 125.899 125.899 127.144 -1.245 RESID 47 (I): HA 4.778 4.778 4.232 0.546 RESID 47 (I): CB 37.664 37.664 38.661 -0.997 RESID 47 (I): H 8.765 8.765 8.034 0.731 RESID 48 (F): N 126.624 126.624 125.559 1.065 RESID 48 (F): HA 4.777 4.777 4.702 0.075 RESID 48 (F): CA 56.162 56.162 57.025 -0.863 RESID 48 (F): CB 38.742 38.742 42.969 -4.227 RESID 48 (F): H 9.269 9.269 8.428 0.841 RESID 49 (E): N 123.550 123.550 121.510 2.040 RESID 49 (E): HA 4.021 4.021 4.115 -0.094 RESID 49 (E): CA 56.574 56.574 59.158 -2.584 RESID 49 (E): CB 26.939 26.939 29.697 -2.757 RESID 49 (E): H 9.331 9.331 8.394 0.937 RESID 50 (D): N 113.383 113.383 116.006 -2.623 RESID 50 (D): HA 4.443 4.443 4.804 -0.361 RESID 50 (D): CA 51.307 51.307 53.478 -2.171 RESID 50 (D): CB 38.062 38.062 41.443 -3.381 RESID 50 (D): H 7.674 7.674 8.136 -0.462 RESID 51 (G): N 107.745 107.745 107.949 -0.204 RESID 51 (G): CA 42.245 42.245 45.267 -3.022 RESID 51 (G): H 7.884 7.884 7.643 0.241 RESID 52 (R): N 120.713 120.713 121.105 -0.392 RESID 52 (R): HA 4.292 4.292 3.893 0.399 RESID 52 (R): CA 55.314 55.314 55.621 -0.307 RESID 52 (R): CB 29.759 29.759 28.623 1.136 RESID 52 (R): H 7.880 7.880 8.226 -0.346 RESID 53 (H): N 120.216 120.216 123.548 -3.332 RESID 53 (H): HA 5.671 5.671 4.847 0.824 RESID 53 (H): CA 50.579 50.579 54.515 -3.936 RESID 53 (H): CB 29.165 29.165 31.145 -1.980 RESID 53 (H): H 8.961 8.961 7.673 1.288 RESID 54 (Y): N 121.480 121.480 126.432 -4.952 RESID 54 (Y): HA 5.574 5.574 5.020 0.554 RESID 54 (Y): CA 53.397 53.397 56.194 -2.796 RESID 54 (Y): CB 39.788 39.788 42.799 -3.011 RESID 54 (Y): H 9.259 9.259 8.493 0.766 RESID 55 (T): N 113.818 113.818 117.180 -3.362 RESID 55 (T): HA 5.013 5.013 4.667 0.346 RESID 55 (T): CA 57.994 57.994 61.229 -3.235 RESID 55 (T): CB 67.733 67.733 67.781 -0.048 RESID 55 (T): H 9.242 9.242 8.929 0.313 RESID 56 (F): HA 5.987 5.987 4.969 1.018 RESID 56 (F): CA 53.946 53.946 58.518 -4.572 RESID 56 (F): CB 42.416 42.416 40.081 2.335 RESID 57 (V): N 120.407 120.407 124.848 -4.441 RESID 57 (V): HA 4.683 4.683 4.832 -0.149 RESID 57 (V): CA 59.696 59.696 60.570 -0.874 RESID 57 (V): CB 33.227 33.227 34.560 -1.333 RESID 57 (V): H 9.076 9.076 8.495 0.581 RESID 58 (Y): N 131.325 131.325 130.058 1.267 RESID 58 (Y): HA 5.504 5.504 5.313 0.191 RESID 58 (Y): CA 53.883 53.883 55.249 -1.366 RESID 58 (Y): CB 38.558 38.558 41.716 -3.158 RESID 58 (Y): H 9.821 9.821 9.319 0.502 RESID 59 (E): N 123.904 123.904 126.996 -3.092 RESID 59 (E): HA 4.519 4.519 4.466 0.053 RESID 59 (E): CA 52.718 52.718 54.831 -2.113 RESID 59 (E): CB 29.084 29.084 30.475 -1.391 RESID 59 (E): H 8.182 8.182 8.549 -0.367 RESID 60 (N): N 123.227 123.227 124.163 -0.936 RESID 60 (N): HA 4.247 4.247 4.074 0.173 RESID 60 (N): CA 51.876 51.876 56.376 -4.500 RESID 60 (N): CB 34.949 34.949 37.983 -3.034 RESID 60 (N): H 9.566 9.566 8.337 1.229 RESID 61 (E): N 107.647 107.647 113.749 -6.102 RESID 61 (E): HA 3.500 3.500 4.466 -0.966 RESID 61 (E): CA 54.765 54.765 55.884 -1.119 RESID 61 (E): CB 25.167 25.167 31.689 -6.522 RESID 61 (E): H 8.387 8.387 8.214 0.173 RESID 62 (D): N 119.350 119.350 122.982 -3.632 RESID 62 (D): HA 4.724 4.724 4.734 -0.010 RESID 62 (D): CB 41.251 41.251 42.843 -1.592 RESID 62 (D): H 7.314 7.314 7.994 -0.680 RESID 63 (L): N 123.998 123.998 125.724 -1.726 RESID 63 (L): HA 5.037 5.037 5.008 0.029 RESID 63 (L): CA 51.075 51.075 53.739 -2.664 RESID 63 (L): CB 42.312 42.312 43.394 -1.082 RESID 63 (L): H 8.226 8.226 8.459 -0.233 RESID 64 (V): N 127.167 127.167 123.399 3.768 RESID 64 (V): HA 4.361 4.361 4.053 0.308 RESID 64 (V): CA 58.470 58.470 59.251 -0.781 RESID 64 (V): CB 31.939 31.939 33.358 -1.419 RESID 64 (V): H 8.915 8.915 8.742 0.173 RESID 65 (Y): N 121.421 121.421 116.667 4.754 RESID 65 (Y): HA 5.893 5.893 5.668 0.225 RESID 65 (Y): CA 53.115 53.115 55.396 -2.281 RESID 65 (Y): CB 39.948 39.948 41.037 -1.089 RESID 65 (Y): H 8.207 8.207 7.841 0.366 RESID 66 (E): N 117.842 117.842 120.966 -3.124 RESID 66 (E): HA 4.793 4.793 4.885 -0.092 RESID 66 (E): CB 30.949 30.949 33.294 -2.345 RESID 66 (E): H 8.875 8.875 8.791 0.084 RESID 67 (E): N 125.220 125.220 120.185 5.035 RESID 67 (E): HA 4.084 4.084 4.855 -0.771 RESID 67 (E): CA 54.157 54.157 54.822 -0.665 RESID 67 (E): CB 27.697 27.697 33.036 -5.339 RESID 67 (E): H 9.033 9.033 8.638 0.395 RESID 68 (E): N 127.058 127.058 123.289 3.769 RESID 68 (E): HA 4.358 4.358 4.396 -0.038 RESID 68 (E): CA 53.193 53.193 56.233 -3.041 RESID 68 (E): CB 28.405 28.405 29.205 -0.800 RESID 68 (E): H 8.546 8.546 8.204 0.342 RESID 69 (V): N 125.782 125.782 121.906 3.876 RESID 69 (V): HA 4.046 4.046 4.207 -0.161 RESID 69 (V): CA 59.775 59.775 61.513 -1.738 RESID 69 (V): CB 30.174 30.174 32.719 -2.545 RESID 69 (V): H 8.422 8.422 7.645 0.777 N HA C CA CB H RESID 4 (R): 1.500 ----- ----- ----- ----- -0.030 RESID 5 (K): 1.589 -0.026 ----- -3.287 0.287 -0.007 RESID 6 (L): 2.546 -0.260 ----- -2.014 -3.364 0.131 RESID 7 (M): 0.490 -0.118 ----- -0.937 -1.867 -0.002 RESID 8 (K): 2.804 0.244 ----- -2.950 -1.135 0.937 RESID 9 (T): -3.296 -0.066 ----- -3.697 -1.198 0.438 RESID 10 (Q): 1.266 -0.418 ----- -1.942 -3.114 0.096 RESID 11 (E): 1.573 -0.140 ----- -2.021 -2.518 0.638 RESID 12 (E): 1.005 -0.164 ----- -3.016 -1.799 -0.051 RESID 13 (L): -1.237 -0.330 ----- -3.178 -1.674 0.056 RESID 14 (T): -0.654 -0.737 ----- -2.275 -2.844 0.165 RESID 15 (E): -1.174 -0.185 ----- -3.300 -2.944 -0.953 RESID 16 (I): -0.542 0.013 ----- -3.282 -1.799 -1.104 RESID 17 (V): 1.552 -0.697 ----- -2.017 -3.017 -0.114 RESID 18 (R): 0.299 -0.632 ----- -2.136 -2.685 0.095 RESID 19 (D): -0.016 -0.187 ----- -2.878 -3.211 -0.064 RESID 20 (H): -1.047 -0.203 ----- -2.534 -4.391 -0.257 RESID 21 (F): -3.827 -0.085 ----- -0.816 -2.369 -0.795 RESID 22 (S): 0.560 0.251 ----- -2.585 -2.689 -0.026 RESID 23 (D): -1.996 -0.185 ----- -2.400 -3.041 -0.547 RESID 24 (M): -0.917 -0.519 ----- -1.516 -2.151 -0.002 RESID 25 (G): -0.488 ----- ----- -2.727 ----- -0.118 RESID 26 (E): -3.727 0.032 ----- -1.760 -2.976 0.113 RESID 27 (I): 6.111 0.198 ----- -1.490 -0.944 0.676 RESID 28 (A): 1.420 0.002 ----- -2.010 -3.490 0.643 RESID 29 (T): -2.396 -0.011 ----- -2.878 -0.636 0.211 RESID 30 (L): 1.483 0.492 ----- -3.092 -0.651 0.345 RESID 31 (Y): -0.009 0.234 ----- -4.093 -0.936 0.197 RESID 32 (V): 0.252 -0.122 ----- -1.818 -2.676 0.529 RESID 33 (Q): 1.717 0.262 ----- -2.601 -0.739 1.167 RESID 34 (V): 3.615 -0.012 ----- -1.644 1.542 0.443 RESID 35 (Y): 1.013 0.872 ----- -4.153 0.386 0.145 RESID 36 (E): 0.477 0.222 ----- -4.449 -2.188 0.293 RESID 37 (S): 2.047 -0.569 ----- -0.685 -4.455 -0.231 RESID 38 (S): -0.360 -0.326 ----- -1.160 -3.960 -0.032 RESID 39 (L): -0.283 -0.128 ----- -2.309 -4.056 -0.560 RESID 40 (E): -0.501 -0.850 ----- -1.220 -3.737 -0.674 RESID 41 (S): -6.431 0.601 ----- -4.906 -1.841 -0.919 RESID 42 (L): -3.954 0.527 ----- -3.018 1.356 0.501 RESID 43 (V): 0.890 -0.458 ----- -2.046 -2.122 0.816 RESID 44 (G): 4.657 ----- ----- -1.599 ----- -1.180 RESID 45 (G): 7.330 ----- ----- -2.431 ----- 0.873 RESID 46 (V): 1.241 0.140 ----- -3.482 0.881 -0.016 RESID 47 (I): -1.245 0.546 ----- ----- -0.997 0.731 RESID 48 (F): 1.065 0.075 ----- -0.863 -4.227 0.841 RESID 49 (E): 2.040 -0.094 ----- -2.584 -2.757 0.937 RESID 50 (D): -2.623 -0.361 ----- -2.171 -3.381 -0.462 RESID 51 (G): -0.204 ----- ----- -3.022 ----- 0.241 RESID 52 (R): -0.392 0.399 ----- -0.307 1.136 -0.346 RESID 53 (H): -3.332 0.824 ----- -3.936 -1.980 1.288 RESID 54 (Y): -4.952 0.554 ----- -2.796 -3.011 0.766 RESID 55 (T): -3.362 0.346 ----- -3.235 -0.048 0.313 RESID 56 (F): ----- 1.018 ----- -4.572 2.335 ----- RESID 57 (V): -4.441 -0.149 ----- -0.874 -1.333 0.581 RESID 58 (Y): 1.267 0.191 ----- -1.366 -3.158 0.502 RESID 59 (E): -3.092 0.053 ----- -2.113 -1.391 -0.367 RESID 60 (N): -0.936 0.173 ----- -4.500 -3.034 1.229 RESID 61 (E): -6.102 -0.966 ----- -1.119 -6.522 0.173 RESID 62 (D): -3.632 -0.010 ----- ----- -1.592 -0.680 RESID 63 (L): -1.726 0.029 ----- -2.664 -1.082 -0.233 RESID 64 (V): 3.768 0.308 ----- -0.781 -1.419 0.173 RESID 65 (Y): 4.754 0.225 ----- -2.281 -1.089 0.366 RESID 66 (E): -3.124 -0.092 ----- ----- -2.345 0.084 RESID 67 (E): 5.035 -0.771 ----- -0.665 -5.339 0.395 RESID 68 (E): 3.769 -0.038 ----- -3.041 -0.800 0.342 RESID 69 (V): 3.876 -0.161 ----- -1.738 -2.545 0.777 DATA CS_STAT_INFO N RMS: 2.843 ppm Count: 66 Average Difference: -0.052 +/- 2.865 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 61 Average Difference: 0.020 +/- 0.412 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: 2.630 ppm Count: 62 Average Difference: 2.403 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 2.619 ppm Count: 61 Average Difference: 2.022 +/- 1.679 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 66 Average Difference: -0.142 +/- 0.552 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.996 120.996 119.491 1.505 RESID 3 (D): H 8.416 8.416 8.713 -0.297 RESID 4 (R): N 120.957 120.957 120.249 0.708 RESID 4 (R): H 8.187 8.187 8.008 0.179 RESID 5 (K): N 122.746 122.746 122.812 -0.066 RESID 5 (K): HA 4.209 4.209 4.645 -0.436 RESID 5 (K): CA 53.562 53.562 55.505 -1.943 RESID 5 (K): CB 30.595 30.595 34.695 -4.100 RESID 5 (K): H 8.223 8.223 8.113 0.110 RESID 6 (L): N 124.432 124.432 123.359 1.073 RESID 6 (L): HA 4.345 4.345 4.624 -0.279 RESID 6 (L): CA 52.051 52.051 54.218 -2.167 RESID 6 (L): CB 39.833 39.833 42.670 -2.837 RESID 6 (L): H 8.258 8.258 8.370 -0.112 RESID 7 (M): N 122.420 122.420 120.398 2.022 RESID 7 (M): HA 4.529 4.529 4.521 0.008 RESID 7 (M): CA 52.288 52.288 54.421 -2.133 RESID 7 (M): CB 30.827 30.827 32.871 -2.044 RESID 7 (M): H 8.284 8.284 8.353 -0.069 RESID 8 (K): N 124.204 124.204 119.932 4.272 RESID 8 (K): HA 4.461 4.461 4.362 0.099 RESID 8 (K): CA 53.986 53.986 56.718 -2.732 RESID 8 (K): CB 31.771 31.771 33.092 -1.321 RESID 8 (K): H 9.420 9.420 8.450 0.970 RESID 9 (T): N 113.488 113.488 109.975 3.513 RESID 9 (T): HA 4.366 4.366 4.877 -0.511 RESID 9 (T): CA 57.964 57.964 59.186 -1.222 RESID 9 (T): CB 68.912 68.912 72.509 -3.597 RESID 9 (T): H 8.817 8.817 8.289 0.528 RESID 10 (Q): N 121.509 121.509 120.487 1.022 RESID 10 (Q): HA 3.012 3.012 3.192 -0.180 RESID 10 (Q): CA 57.666 57.666 59.243 -1.577 RESID 10 (Q): CB 24.850 24.850 27.908 -3.058 RESID 10 (Q): H 8.586 8.586 8.408 0.178 RESID 11 (E): N 121.406 121.406 119.170 2.236 RESID 11 (E): HA 3.801 3.801 3.893 -0.092 RESID 11 (E): CA 57.739 57.739 59.644 -1.905 RESID 11 (E): CB 26.332 26.332 29.091 -2.759 RESID 11 (E): H 8.998 8.998 7.961 1.037 RESID 12 (E): N 120.601 120.601 119.990 0.611 RESID 12 (E): HA 3.864 3.864 4.197 -0.333 RESID 12 (E): CA 56.542 56.542 59.126 -2.584 RESID 12 (E): CB 27.796 27.796 29.641 -1.845 RESID 12 (E): H 7.688 7.688 7.506 0.182 RESID 13 (L): N 117.867 117.867 119.019 -1.152 RESID 13 (L): HA 3.755 3.755 4.124 -0.369 RESID 13 (L): CA 54.855 54.855 57.718 -2.863 RESID 13 (L): CB 40.140 40.140 40.665 -0.525 RESID 13 (L): H 8.172 8.172 8.348 -0.176 RESID 14 (T): N 115.136 115.136 116.326 -1.190 RESID 14 (T): HA 3.256 3.256 3.953 -0.697 RESID 14 (T): CA 64.768 64.768 67.287 -2.519 RESID 14 (T): CB 65.545 65.545 68.629 -3.083 RESID 14 (T): H 8.166 8.166 7.653 0.513 RESID 15 (E): N 120.674 120.674 122.375 -1.701 RESID 15 (E): HA 3.857 3.857 3.926 -0.069 RESID 15 (E): CA 56.467 56.467 59.662 -3.195 RESID 15 (E): CB 26.370 26.370 29.425 -3.055 RESID 15 (E): H 7.504 7.504 8.311 -0.807 RESID 16 (I): N 119.946 119.946 119.887 0.059 RESID 16 (I): HA 3.602 3.602 3.481 0.121 RESID 16 (I): CA 62.428 62.428 65.452 -3.024 RESID 16 (I): CB 35.913 35.913 37.757 -1.843 RESID 16 (I): H 7.162 7.162 8.458 -1.296 RESID 17 (V): N 120.087 120.087 119.059 1.028 RESID 17 (V): HA 3.001 3.001 3.932 -0.931 RESID 17 (V): CA 64.706 64.706 66.469 -1.763 RESID 17 (V): CB 28.391 28.391 31.452 -3.061 RESID 17 (V): H 7.539 7.539 7.453 0.086 RESID 18 (R): N 121.099 121.099 120.699 0.400 RESID 18 (R): HA 3.438 3.438 3.925 -0.487 RESID 18 (R): CA 57.834 57.834 60.305 -2.471 RESID 18 (R): CB 27.388 27.388 30.103 -2.715 RESID 18 (R): H 8.708 8.708 8.564 0.144 RESID 19 (D): N 118.955 118.955 117.537 1.418 RESID 19 (D): HA 4.215 4.215 4.415 -0.200 RESID 19 (D): CA 54.604 54.604 56.779 -2.175 RESID 19 (D): CB 37.705 37.705 40.702 -2.997 RESID 19 (D): H 8.286 8.286 8.317 -0.031 RESID 20 (H): N 116.419 116.419 117.252 -0.833 RESID 20 (H): HA 4.147 4.147 4.381 -0.234 RESID 20 (H): CA 56.243 56.243 59.094 -2.851 RESID 20 (H): CB 26.196 26.196 29.974 -3.778 RESID 20 (H): H 7.532 7.532 8.008 -0.476 RESID 21 (F): N 116.347 116.347 119.147 -2.800 RESID 21 (F): HA 4.463 4.463 4.721 -0.258 RESID 21 (F): CA 58.279 58.279 57.875 0.404 RESID 21 (F): CB 36.780 36.780 39.797 -3.017 RESID 21 (F): H 7.983 7.983 7.881 0.102 RESID 22 (S): N 116.555 116.555 115.793 0.762 RESID 22 (S): HA 4.541 4.541 4.342 0.199 RESID 22 (S): CA 59.013 59.013 60.621 -1.608 RESID 22 (S): CB 60.225 60.225 63.103 -2.878 RESID 22 (S): H 8.578 8.578 8.556 0.022 RESID 23 (D): N 118.564 118.564 121.000 -2.436 RESID 23 (D): HA 4.581 4.581 4.833 -0.252 RESID 23 (D): CA 52.796 52.796 55.583 -2.787 RESID 23 (D): CB 38.460 38.460 41.196 -2.736 RESID 23 (D): H 7.246 7.246 8.436 -1.190 RESID 24 (M): N 116.378 116.378 117.029 -0.651 RESID 24 (M): HA 4.207 4.207 4.734 -0.527 RESID 24 (M): CA 53.696 53.696 55.654 -1.958 RESID 24 (M): CB 32.101 32.101 34.367 -2.266 RESID 24 (M): H 7.958 7.958 8.138 -0.180 RESID 25 (G): N 107.470 107.470 109.203 -1.733 RESID 25 (G): CA 42.230 42.230 44.785 -2.555 RESID 25 (G): H 7.475 7.475 7.669 -0.194 RESID 26 (E): N 117.869 117.869 121.002 -3.133 RESID 26 (E): HA 4.452 4.452 4.221 0.231 RESID 26 (E): CA 52.851 52.851 55.320 -2.469 RESID 26 (E): CB 27.412 27.412 29.555 -2.143 RESID 26 (E): H 8.397 8.397 8.381 0.016 RESID 27 (I): N 129.460 129.460 124.413 5.047 RESID 27 (I): HA 3.206 3.206 3.097 0.109 RESID 27 (I): CA 61.133 61.133 62.298 -1.165 RESID 27 (I): CB 36.987 36.987 37.167 -0.180 RESID 27 (I): H 8.980 8.980 7.746 1.234 RESID 28 (A): N 131.875 131.875 132.069 -0.194 RESID 28 (A): HA 4.492 4.492 4.239 0.253 RESID 28 (A): CA 50.949 50.949 54.237 -3.288 RESID 28 (A): CB 17.101 17.101 19.613 -2.512 RESID 28 (A): H 9.208 9.208 8.722 0.486 RESID 29 (T): N 112.070 112.070 115.007 -2.937 RESID 29 (T): HA 4.346 4.346 4.514 -0.168 RESID 29 (T): CA 58.963 58.963 62.033 -3.070 RESID 29 (T): CB 69.475 69.475 70.262 -0.787 RESID 29 (T): H 7.803 7.803 8.077 -0.274 RESID 30 (L): N 129.754 129.754 129.566 0.188 RESID 30 (L): HA 4.878 4.878 4.815 0.063 RESID 30 (L): CA 52.316 52.316 54.646 -2.330 RESID 30 (L): CB 42.195 42.195 43.072 -0.877 RESID 30 (L): H 8.388 8.388 8.669 -0.281 RESID 31 (Y): N 124.642 124.642 123.827 0.815 RESID 31 (Y): HA 5.108 5.108 4.913 0.195 RESID 31 (Y): CA 52.174 52.174 55.816 -3.642 RESID 31 (Y): CB 38.406 38.406 39.327 -0.921 RESID 31 (Y): H 8.837 8.837 8.486 0.351 RESID 32 (V): N 121.165 121.165 120.503 0.662 RESID 32 (V): HA 4.083 4.083 4.209 -0.126 RESID 32 (V): CA 59.645 59.645 61.488 -1.843 RESID 32 (V): CB 32.016 32.016 34.565 -2.549 RESID 32 (V): H 8.684 8.684 8.265 0.419 RESID 33 (Q): N 126.911 126.911 126.478 0.433 RESID 33 (Q): HA 4.462 4.462 4.331 0.131 RESID 33 (Q): CA 54.266 54.266 56.708 -2.442 RESID 33 (Q): CB 28.717 28.717 29.883 -1.166 RESID 33 (Q): H 9.633 9.633 8.674 0.959 RESID 34 (V): N 117.041 117.041 117.768 -0.727 RESID 34 (V): HA 4.313 4.313 4.313 0.000 RESID 34 (V): CA 59.270 59.270 61.370 -2.100 RESID 34 (V): CB 33.725 33.725 34.142 -0.417 RESID 34 (V): H 7.840 7.840 7.546 0.294 RESID 35 (Y): N 128.263 128.263 129.130 -0.867 RESID 35 (Y): HA 5.415 5.415 5.126 0.289 RESID 35 (Y): CA 52.594 52.594 54.997 -2.403 RESID 35 (Y): CB 38.583 38.583 39.688 -1.105 RESID 35 (Y): H 8.580 8.580 8.569 0.011 RESID 36 (E): N 129.574 129.574 128.976 0.598 RESID 36 (E): HA 4.403 4.403 4.240 0.163 RESID 36 (E): CA 51.421 51.421 55.705 -4.284 RESID 36 (E): CB 28.035 28.035 29.100 -1.065 RESID 36 (E): H 8.118 8.118 8.572 -0.454 RESID 37 (S): N 121.805 121.805 120.498 1.307 RESID 37 (S): HA 3.754 3.754 4.051 -0.297 RESID 37 (S): CA 57.817 57.817 58.927 -1.110 RESID 37 (S): CB 60.041 60.041 63.041 -3.000 RESID 37 (S): H 8.312 8.312 8.079 0.233 RESID 38 (S): N 116.337 116.337 114.604 1.733 RESID 38 (S): HA 4.214 4.214 4.622 -0.408 RESID 38 (S): CA 58.237 58.237 57.917 0.320 RESID 38 (S): CB 60.243 60.243 64.266 -4.023 RESID 38 (S): H 8.389 8.389 7.825 0.564 RESID 39 (L): N 119.070 119.070 119.910 -0.840 RESID 39 (L): HA 4.414 4.414 4.581 -0.167 RESID 39 (L): CA 51.365 51.365 53.757 -2.392 RESID 39 (L): CB 40.504 40.504 45.280 -4.776 RESID 39 (L): H 6.905 6.905 7.186 -0.281 RESID 40 (E): N 118.837 118.837 120.323 -1.486 RESID 40 (E): HA 3.781 3.781 4.701 -0.920 RESID 40 (E): CA 54.621 54.621 55.788 -1.167 RESID 40 (E): CB 26.307 26.307 29.311 -3.004 RESID 40 (E): H 7.814 7.814 8.596 -0.782 RESID 41 (S): N 110.546 110.546 117.299 -6.753 RESID 41 (S): HA 5.730 5.730 5.295 0.435 RESID 41 (S): CA 52.696 52.696 56.958 -4.262 RESID 41 (S): CB 63.820 63.820 65.503 -1.683 RESID 41 (S): H 7.452 7.452 8.433 -0.981 RESID 42 (L): N 124.649 124.649 127.745 -3.096 RESID 42 (L): HA 5.384 5.384 4.866 0.518 RESID 42 (L): CA 51.231 51.231 54.736 -3.505 RESID 42 (L): CB 46.451 46.451 45.197 1.254 RESID 42 (L): H 9.281 9.281 8.511 0.770 RESID 43 (V): N 125.093 125.093 123.859 1.234 RESID 43 (V): HA 4.629 4.629 5.180 -0.551 RESID 43 (V): CA 58.185 58.185 60.117 -1.933 RESID 43 (V): CB 33.136 33.136 35.348 -2.212 RESID 43 (V): H 8.849 8.849 7.935 0.914 RESID 44 (G): N 114.807 114.807 110.253 4.554 RESID 44 (G): CA 43.685 43.685 45.299 -1.614 RESID 44 (G): H 7.156 7.156 8.358 -1.202 RESID 45 (G): N 117.443 117.443 109.661 7.782 RESID 45 (G): CA 43.268 43.268 45.880 -2.612 RESID 45 (G): H 8.582 8.582 7.792 0.790 RESID 46 (V): N 117.075 117.075 119.230 -2.155 RESID 46 (V): HA 4.726 4.726 4.438 0.288 RESID 46 (V): CA 56.843 56.843 61.838 -4.995 RESID 46 (V): CB 33.568 33.568 34.668 -1.100 RESID 46 (V): H 8.875 8.875 8.139 0.736 RESID 47 (I): N 125.899 125.899 128.514 -2.615 RESID 47 (I): HA 4.778 4.778 4.802 -0.024 RESID 47 (I): CB 37.664 37.664 39.761 -2.097 RESID 47 (I): H 8.765 8.765 8.489 0.276 RESID 48 (F): N 126.624 126.624 127.594 -0.970 RESID 48 (F): HA 4.777 4.777 4.836 -0.059 RESID 48 (F): CA 56.162 56.162 57.058 -0.896 RESID 48 (F): CB 38.742 38.742 40.283 -1.541 RESID 48 (F): H 9.269 9.269 9.096 0.173 RESID 49 (E): N 123.550 123.550 121.515 2.035 RESID 49 (E): HA 4.021 4.021 4.047 -0.026 RESID 49 (E): CA 56.574 56.574 59.336 -2.762 RESID 49 (E): CB 26.939 26.939 29.601 -2.662 RESID 49 (E): H 9.331 9.331 8.606 0.725 RESID 50 (D): N 113.383 113.383 117.054 -3.671 RESID 50 (D): HA 4.443 4.443 4.802 -0.359 RESID 50 (D): CA 51.307 51.307 53.666 -2.360 RESID 50 (D): CB 38.062 38.062 40.777 -2.715 RESID 50 (D): H 7.674 7.674 8.324 -0.650 RESID 51 (G): N 107.745 107.745 108.284 -0.539 RESID 51 (G): CA 42.245 42.245 45.837 -3.592 RESID 51 (G): H 7.884 7.884 7.716 0.168 RESID 52 (R): N 120.713 120.713 120.104 0.609 RESID 52 (R): HA 4.292 4.292 4.236 0.056 RESID 52 (R): CA 55.314 55.314 53.806 1.508 RESID 52 (R): CB 29.759 29.759 31.335 -1.576 RESID 52 (R): H 7.880 7.880 7.576 0.304 RESID 53 (H): N 120.216 120.216 125.242 -5.026 RESID 53 (H): HA 5.671 5.671 5.202 0.469 RESID 53 (H): CA 50.579 50.579 54.391 -3.812 RESID 53 (H): CB 29.165 29.165 31.099 -1.934 RESID 53 (H): H 8.961 8.961 8.772 0.189 RESID 54 (Y): N 121.480 121.480 127.879 -6.399 RESID 54 (Y): HA 5.574 5.574 5.137 0.437 RESID 54 (Y): CA 53.397 53.397 56.045 -2.648 RESID 54 (Y): CB 39.788 39.788 40.639 -0.851 RESID 54 (Y): H 9.259 9.259 9.181 0.078 RESID 55 (T): N 113.818 113.818 118.698 -4.880 RESID 55 (T): HA 5.013 5.013 4.349 0.664 RESID 55 (T): CA 57.994 57.994 62.497 -4.503 RESID 55 (T): CB 67.733 67.733 67.996 -0.263 RESID 55 (T): H 9.242 9.242 8.565 0.677 RESID 56 (F): HA 5.987 5.987 4.798 1.189 RESID 56 (F): CA 53.946 53.946 58.417 -4.471 RESID 56 (F): CB 42.416 42.416 40.473 1.943 RESID 57 (V): N 120.407 120.407 126.392 -5.985 RESID 57 (V): HA 4.683 4.683 4.565 0.118 RESID 57 (V): CA 59.696 59.696 60.795 -1.099 RESID 57 (V): CB 33.227 33.227 35.355 -2.128 RESID 57 (V): H 9.076 9.076 8.238 0.838 RESID 58 (Y): N 131.325 131.325 129.933 1.392 RESID 58 (Y): HA 5.504 5.504 4.939 0.565 RESID 58 (Y): CA 53.883 53.883 55.608 -1.725 RESID 58 (Y): CB 38.558 38.558 41.885 -3.327 RESID 58 (Y): H 9.821 9.821 8.797 1.024 RESID 59 (E): N 123.904 123.904 125.789 -1.885 RESID 59 (E): HA 4.519 4.519 4.600 -0.081 RESID 59 (E): CA 52.718 52.718 54.014 -1.296 RESID 59 (E): CB 29.084 29.084 32.934 -3.850 RESID 59 (E): H 8.182 8.182 7.486 0.696 RESID 60 (N): N 123.227 123.227 121.139 2.088 RESID 60 (N): HA 4.247 4.247 4.059 0.188 RESID 60 (N): CA 51.876 51.876 56.814 -4.938 RESID 60 (N): CB 34.949 34.949 38.314 -3.365 RESID 60 (N): H 9.566 9.566 8.850 0.716 RESID 61 (E): N 107.647 107.647 112.890 -5.243 RESID 61 (E): HA 3.500 3.500 4.631 -1.131 RESID 61 (E): CA 54.765 54.765 55.965 -1.200 RESID 61 (E): CB 25.167 25.167 30.997 -5.830 RESID 61 (E): H 8.387 8.387 7.824 0.563 RESID 62 (D): N 119.350 119.350 122.997 -3.647 RESID 62 (D): HA 4.724 4.724 4.892 -0.168 RESID 62 (D): CB 41.251 41.251 41.109 0.142 RESID 62 (D): H 7.314 7.314 8.425 -1.111 RESID 63 (L): N 123.998 123.998 125.032 -1.034 RESID 63 (L): HA 5.037 5.037 4.602 0.435 RESID 63 (L): CA 51.075 51.075 55.145 -4.071 RESID 63 (L): CB 42.312 42.312 42.163 0.148 RESID 63 (L): H 8.226 8.226 8.243 -0.017 RESID 64 (V): N 127.167 127.167 128.376 -1.209 RESID 64 (V): HA 4.361 4.361 4.280 0.081 RESID 64 (V): CA 58.470 58.470 60.685 -2.215 RESID 64 (V): CB 31.939 31.939 34.079 -2.140 RESID 64 (V): H 8.915 8.915 8.721 0.194 RESID 65 (Y): N 121.421 121.421 120.904 0.517 RESID 65 (Y): HA 5.893 5.893 5.285 0.608 RESID 65 (Y): CA 53.115 53.115 55.501 -2.386 RESID 65 (Y): CB 39.948 39.948 41.099 -1.151 RESID 65 (Y): H 8.207 8.207 7.953 0.254 RESID 66 (E): N 117.842 117.842 121.598 -3.756 RESID 66 (E): HA 4.793 4.793 4.594 0.199 RESID 66 (E): CB 30.949 30.949 32.687 -1.738 RESID 66 (E): H 8.875 8.875 8.633 0.242 RESID 67 (E): N 125.220 125.220 121.780 3.440 RESID 67 (E): HA 4.084 4.084 4.731 -0.647 RESID 67 (E): CA 54.157 54.157 56.020 -1.863 RESID 67 (E): CB 27.697 27.697 31.196 -3.499 RESID 67 (E): H 9.033 9.033 8.781 0.252 RESID 68 (E): N 127.058 127.058 127.345 -0.287 RESID 68 (E): HA 4.358 4.358 4.253 0.105 RESID 68 (E): CA 53.193 53.193 56.984 -3.792 RESID 68 (E): CB 28.405 28.405 29.464 -1.059 RESID 68 (E): H 8.546 8.546 8.445 0.101 RESID 69 (V): N 125.782 125.782 120.967 4.815 RESID 69 (V): HA 4.046 4.046 4.310 -0.264 RESID 69 (V): CA 59.775 59.775 62.159 -2.384 RESID 69 (V): CB 30.174 30.174 32.005 -1.831 RESID 69 (V): H 8.422 8.422 8.250 0.172 N HA C CA CB H RESID 4 (R): 0.708 ----- ----- ----- ----- 0.179 RESID 5 (K): -0.066 -0.436 ----- -1.943 -4.100 0.110 RESID 6 (L): 1.073 -0.279 ----- -2.167 -2.837 -0.112 RESID 7 (M): 2.022 0.008 ----- -2.133 -2.044 -0.069 RESID 8 (K): 4.272 0.099 ----- -2.732 -1.321 0.970 RESID 9 (T): 3.513 -0.511 ----- -1.222 -3.597 0.528 RESID 10 (Q): 1.022 -0.180 ----- -1.577 -3.058 0.178 RESID 11 (E): 2.236 -0.092 ----- -1.905 -2.759 1.037 RESID 12 (E): 0.611 -0.333 ----- -2.584 -1.845 0.182 RESID 13 (L): -1.152 -0.369 ----- -2.863 -0.525 -0.176 RESID 14 (T): -1.190 -0.697 ----- -2.519 -3.083 0.513 RESID 15 (E): -1.701 -0.069 ----- -3.195 -3.055 -0.807 RESID 16 (I): 0.059 0.121 ----- -3.024 -1.843 -1.296 RESID 17 (V): 1.028 -0.931 ----- -1.763 -3.061 0.086 RESID 18 (R): 0.400 -0.487 ----- -2.471 -2.715 0.144 RESID 19 (D): 1.418 -0.200 ----- -2.175 -2.997 -0.031 RESID 20 (H): -0.833 -0.234 ----- -2.851 -3.778 -0.476 RESID 21 (F): -2.800 -0.258 ----- 0.404 -3.017 0.102 RESID 22 (S): 0.762 0.199 ----- -1.608 -2.878 0.022 RESID 23 (D): -2.436 -0.252 ----- -2.787 -2.736 -1.190 RESID 24 (M): -0.651 -0.527 ----- -1.958 -2.266 -0.180 RESID 25 (G): -1.733 ----- ----- -2.555 ----- -0.194 RESID 26 (E): -3.133 0.231 ----- -2.469 -2.143 0.016 RESID 27 (I): 5.047 0.109 ----- -1.165 -0.180 1.234 RESID 28 (A): -0.194 0.253 ----- -3.288 -2.512 0.486 RESID 29 (T): -2.937 -0.168 ----- -3.070 -0.787 -0.274 RESID 30 (L): 0.188 0.063 ----- -2.330 -0.877 -0.281 RESID 31 (Y): 0.815 0.195 ----- -3.642 -0.921 0.351 RESID 32 (V): 0.662 -0.126 ----- -1.843 -2.549 0.419 RESID 33 (Q): 0.433 0.131 ----- -2.442 -1.166 0.959 RESID 34 (V): -0.727 0.000 ----- -2.100 -0.417 0.294 RESID 35 (Y): -0.867 0.289 ----- -2.403 -1.105 0.011 RESID 36 (E): 0.598 0.163 ----- -4.284 -1.065 -0.454 RESID 37 (S): 1.307 -0.297 ----- -1.110 -3.000 0.233 RESID 38 (S): 1.733 -0.408 ----- 0.320 -4.023 0.564 RESID 39 (L): -0.840 -0.167 ----- -2.392 -4.776 -0.281 RESID 40 (E): -1.486 -0.920 ----- -1.167 -3.004 -0.782 RESID 41 (S): -6.753 0.435 ----- -4.262 -1.683 -0.981 RESID 42 (L): -3.096 0.518 ----- -3.505 1.254 0.770 RESID 43 (V): 1.234 -0.551 ----- -1.933 -2.212 0.914 RESID 44 (G): 4.554 ----- ----- -1.614 ----- -1.202 RESID 45 (G): 7.782 ----- ----- -2.612 ----- 0.790 RESID 46 (V): -2.155 0.288 ----- -4.995 -1.100 0.736 RESID 47 (I): -2.615 -0.024 ----- ----- -2.097 0.276 RESID 48 (F): -0.970 -0.059 ----- -0.896 -1.541 0.173 RESID 49 (E): 2.035 -0.026 ----- -2.762 -2.662 0.725 RESID 50 (D): -3.671 -0.359 ----- -2.360 -2.715 -0.650 RESID 51 (G): -0.539 ----- ----- -3.592 ----- 0.168 RESID 52 (R): 0.609 0.056 ----- 1.508 -1.576 0.304 RESID 53 (H): -5.026 0.469 ----- -3.812 -1.934 0.189 RESID 54 (Y): -6.399 0.437 ----- -2.648 -0.851 0.078 RESID 55 (T): -4.880 0.664 ----- -4.503 -0.263 0.677 RESID 56 (F): ----- 1.189 ----- -4.471 1.943 ----- RESID 57 (V): -5.985 0.118 ----- -1.099 -2.128 0.838 RESID 58 (Y): 1.392 0.565 ----- -1.725 -3.327 1.024 RESID 59 (E): -1.885 -0.081 ----- -1.296 -3.850 0.696 RESID 60 (N): 2.088 0.188 ----- -4.938 -3.365 0.716 RESID 61 (E): -5.243 -1.131 ----- -1.200 -5.830 0.563 RESID 62 (D): -3.647 -0.168 ----- ----- 0.142 -1.111 RESID 63 (L): -1.034 0.435 ----- -4.071 0.148 -0.017 RESID 64 (V): -1.209 0.081 ----- -2.215 -2.140 0.194 RESID 65 (Y): 0.517 0.608 ----- -2.386 -1.151 0.254 RESID 66 (E): -3.756 0.199 ----- ----- -1.738 0.242 RESID 67 (E): 3.440 -0.647 ----- -1.863 -3.499 0.252 RESID 68 (E): -0.287 0.105 ----- -3.792 -1.059 0.101 RESID 69 (V): 4.815 -0.264 ----- -2.384 -1.831 0.172 DATA CS_STAT_INFO N RMS: 2.818 ppm Count: 66 Average Difference: 0.334 +/- 2.820 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 61 Average Difference: 0.050 +/- 0.415 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: 2.683 ppm Count: 62 Average Difference: 2.394 +/- 1.220 ppm DATA CS_STAT_INFO CB RMS: 2.500 ppm Count: 61 Average Difference: 2.084 +/- 1.392 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 66 Average Difference: -0.130 +/- 0.575 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.996 120.996 124.590 -3.594 RESID 3 (D): H 8.416 8.416 8.306 0.110 RESID 4 (R): N 120.957 120.957 119.275 1.682 RESID 4 (R): H 8.187 8.187 7.758 0.429 RESID 5 (K): N 122.746 122.746 122.913 -0.167 RESID 5 (K): HA 4.209 4.209 4.267 -0.058 RESID 5 (K): CA 53.562 53.562 56.478 -2.916 RESID 5 (K): CB 30.595 30.595 30.777 -0.182 RESID 5 (K): H 8.223 8.223 8.170 0.053 RESID 6 (L): N 124.432 124.432 124.389 0.043 RESID 6 (L): HA 4.345 4.345 4.809 -0.464 RESID 6 (L): CA 52.051 52.051 53.660 -1.609 RESID 6 (L): CB 39.833 39.833 43.964 -4.131 RESID 6 (L): H 8.258 8.258 8.217 0.041 RESID 7 (M): N 122.420 122.420 119.970 2.450 RESID 7 (M): HA 4.529 4.529 4.802 -0.273 RESID 7 (M): CA 52.288 52.288 54.803 -2.515 RESID 7 (M): CB 30.827 30.827 33.992 -3.165 RESID 7 (M): H 8.284 8.284 8.355 -0.071 RESID 8 (K): N 124.204 124.204 120.697 3.507 RESID 8 (K): HA 4.461 4.461 4.540 -0.079 RESID 8 (K): CA 53.986 53.986 56.094 -2.108 RESID 8 (K): CB 31.771 31.771 33.112 -1.341 RESID 8 (K): H 9.420 9.420 8.493 0.927 RESID 9 (T): N 113.488 113.488 109.338 4.150 RESID 9 (T): HA 4.366 4.366 4.695 -0.329 RESID 9 (T): CA 57.964 57.964 60.541 -2.577 RESID 9 (T): CB 68.912 68.912 71.826 -2.914 RESID 9 (T): H 8.817 8.817 7.914 0.903 RESID 10 (Q): N 121.509 121.509 121.928 -0.419 RESID 10 (Q): HA 3.012 3.012 3.797 -0.785 RESID 10 (Q): CA 57.666 57.666 60.247 -2.581 RESID 10 (Q): CB 24.850 24.850 28.235 -3.385 RESID 10 (Q): H 8.586 8.586 8.927 -0.341 RESID 11 (E): N 121.406 121.406 119.371 2.035 RESID 11 (E): HA 3.801 3.801 3.919 -0.118 RESID 11 (E): CA 57.739 57.739 59.728 -1.989 RESID 11 (E): CB 26.332 26.332 29.178 -2.846 RESID 11 (E): H 8.998 8.998 8.618 0.380 RESID 12 (E): N 120.601 120.601 119.538 1.063 RESID 12 (E): HA 3.864 3.864 3.998 -0.134 RESID 12 (E): CA 56.542 56.542 59.313 -2.771 RESID 12 (E): CB 27.796 27.796 29.593 -1.797 RESID 12 (E): H 7.688 7.688 7.610 0.078 RESID 13 (L): N 117.867 117.867 119.962 -2.095 RESID 13 (L): HA 3.755 3.755 4.047 -0.292 RESID 13 (L): CA 54.855 54.855 58.168 -3.313 RESID 13 (L): CB 40.140 40.140 41.101 -0.961 RESID 13 (L): H 8.172 8.172 7.861 0.311 RESID 14 (T): N 115.136 115.136 115.583 -0.447 RESID 14 (T): HA 3.256 3.256 3.916 -0.660 RESID 14 (T): CA 64.768 64.768 67.347 -2.580 RESID 14 (T): CB 65.545 65.545 68.505 -2.961 RESID 14 (T): H 8.166 8.166 8.492 -0.326 RESID 15 (E): N 120.674 120.674 121.321 -0.647 RESID 15 (E): HA 3.857 3.857 4.110 -0.253 RESID 15 (E): CA 56.467 56.467 59.091 -2.624 RESID 15 (E): CB 26.370 26.370 29.174 -2.804 RESID 15 (E): H 7.504 7.504 8.252 -0.748 RESID 16 (I): N 119.946 119.946 120.517 -0.571 RESID 16 (I): HA 3.602 3.602 3.624 -0.022 RESID 16 (I): CA 62.428 62.428 65.633 -3.205 RESID 16 (I): CB 35.913 35.913 37.648 -1.735 RESID 16 (I): H 7.162 7.162 8.503 -1.341 RESID 17 (V): N 120.087 120.087 117.426 2.661 RESID 17 (V): HA 3.001 3.001 3.724 -0.723 RESID 17 (V): CA 64.706 64.706 65.776 -1.070 RESID 17 (V): CB 28.391 28.391 31.471 -3.080 RESID 17 (V): H 7.539 7.539 7.407 0.132 RESID 18 (R): N 121.099 121.099 121.193 -0.094 RESID 18 (R): HA 3.438 3.438 3.979 -0.541 RESID 18 (R): CA 57.834 57.834 59.950 -2.116 RESID 18 (R): CB 27.388 27.388 30.248 -2.860 RESID 18 (R): H 8.708 8.708 8.421 0.287 RESID 19 (D): N 118.955 118.955 115.745 3.210 RESID 19 (D): HA 4.215 4.215 4.535 -0.320 RESID 19 (D): CA 54.604 54.604 55.957 -1.353 RESID 19 (D): CB 37.705 37.705 40.663 -2.958 RESID 19 (D): H 8.286 8.286 8.366 -0.080 RESID 20 (H): N 116.419 116.419 115.271 1.148 RESID 20 (H): HA 4.147 4.147 4.649 -0.502 RESID 20 (H): CA 56.243 56.243 57.091 -0.848 RESID 20 (H): CB 26.196 26.196 32.172 -5.976 RESID 20 (H): H 7.532 7.532 7.717 -0.185 RESID 21 (F): N 116.347 116.347 119.672 -3.325 RESID 21 (F): HA 4.463 4.463 4.902 -0.439 RESID 21 (F): CA 58.279 58.279 56.522 1.757 RESID 21 (F): CB 36.780 36.780 40.070 -3.290 RESID 21 (F): H 7.983 7.983 8.075 -0.092 RESID 22 (S): N 116.555 116.555 118.003 -1.448 RESID 22 (S): HA 4.541 4.541 4.238 0.303 RESID 22 (S): CA 59.013 59.013 61.115 -2.102 RESID 22 (S): CB 60.225 60.225 62.856 -2.631 RESID 22 (S): H 8.578 8.578 8.109 0.469 RESID 23 (D): N 118.564 118.564 120.396 -1.832 RESID 23 (D): HA 4.581 4.581 4.744 -0.163 RESID 23 (D): CA 52.796 52.796 56.135 -3.339 RESID 23 (D): CB 38.460 38.460 41.112 -2.652 RESID 23 (D): H 7.246 7.246 8.695 -1.449 RESID 24 (M): N 116.378 116.378 117.864 -1.486 RESID 24 (M): HA 4.207 4.207 4.683 -0.476 RESID 24 (M): CA 53.696 53.696 55.897 -2.201 RESID 24 (M): CB 32.101 32.101 34.087 -1.986 RESID 24 (M): H 7.958 7.958 7.774 0.184 RESID 25 (G): N 107.470 107.470 107.277 0.193 RESID 25 (G): CA 42.230 42.230 45.091 -2.861 RESID 25 (G): H 7.475 7.475 7.471 0.004 RESID 26 (E): N 117.869 117.869 119.103 -1.234 RESID 26 (E): HA 4.452 4.452 4.322 0.130 RESID 26 (E): CA 52.851 52.851 54.199 -1.348 RESID 26 (E): CB 27.412 27.412 32.415 -5.003 RESID 26 (E): H 8.397 8.397 7.576 0.821 RESID 27 (I): N 129.460 129.460 124.530 4.930 RESID 27 (I): HA 3.206 3.206 3.709 -0.503 RESID 27 (I): CA 61.133 61.133 62.400 -1.267 RESID 27 (I): CB 36.987 36.987 37.308 -0.321 RESID 27 (I): H 8.980 8.980 8.402 0.578 RESID 28 (A): N 131.875 131.875 132.256 -0.381 RESID 28 (A): HA 4.492 4.492 4.295 0.197 RESID 28 (A): CA 50.949 50.949 54.015 -3.066 RESID 28 (A): CB 17.101 17.101 19.363 -2.262 RESID 28 (A): H 9.208 9.208 8.804 0.404 RESID 29 (T): N 112.070 112.070 116.263 -4.193 RESID 29 (T): HA 4.346 4.346 4.396 -0.050 RESID 29 (T): CA 58.963 58.963 62.627 -3.664 RESID 29 (T): CB 69.475 69.475 68.947 0.528 RESID 29 (T): H 7.803 7.803 7.738 0.065 RESID 30 (L): N 129.754 129.754 129.636 0.118 RESID 30 (L): HA 4.878 4.878 4.584 0.294 RESID 30 (L): CA 52.316 52.316 54.700 -2.384 RESID 30 (L): CB 42.195 42.195 44.142 -1.947 RESID 30 (L): H 8.388 8.388 8.779 -0.391 RESID 31 (Y): N 124.642 124.642 125.373 -0.731 RESID 31 (Y): HA 5.108 5.108 4.728 0.380 RESID 31 (Y): CA 52.174 52.174 56.347 -4.173 RESID 31 (Y): CB 38.406 38.406 39.381 -0.975 RESID 31 (Y): H 8.837 8.837 8.667 0.170 RESID 32 (V): N 121.165 121.165 120.468 0.697 RESID 32 (V): HA 4.083 4.083 4.207 -0.124 RESID 32 (V): CA 59.645 59.645 61.030 -1.385 RESID 32 (V): CB 32.016 32.016 33.982 -1.966 RESID 32 (V): H 8.684 8.684 8.278 0.406 RESID 33 (Q): N 126.911 126.911 126.062 0.849 RESID 33 (Q): HA 4.462 4.462 4.313 0.149 RESID 33 (Q): CA 54.266 54.266 56.932 -2.666 RESID 33 (Q): CB 28.717 28.717 29.138 -0.421 RESID 33 (Q): H 9.633 9.633 8.275 1.358 RESID 34 (V): N 117.041 117.041 115.554 1.487 RESID 34 (V): HA 4.313 4.313 4.387 -0.074 RESID 34 (V): CA 59.270 59.270 61.162 -1.892 RESID 34 (V): CB 33.725 33.725 32.623 1.101 RESID 34 (V): H 7.840 7.840 7.319 0.521 RESID 35 (Y): N 128.263 128.263 127.714 0.549 RESID 35 (Y): HA 5.415 5.415 4.930 0.485 RESID 35 (Y): CA 52.594 52.594 56.084 -3.490 RESID 35 (Y): CB 38.583 38.583 40.004 -1.421 RESID 35 (Y): H 8.580 8.580 8.449 0.131 RESID 36 (E): N 129.574 129.574 127.334 2.240 RESID 36 (E): HA 4.403 4.403 4.330 0.073 RESID 36 (E): CA 51.421 51.421 54.496 -3.075 RESID 36 (E): CB 28.035 28.035 30.682 -2.647 RESID 36 (E): H 8.118 8.118 7.941 0.177 RESID 37 (S): N 121.805 121.805 120.980 0.825 RESID 37 (S): HA 3.754 3.754 4.393 -0.639 RESID 37 (S): CA 57.817 57.817 59.271 -1.454 RESID 37 (S): CB 60.041 60.041 63.446 -3.405 RESID 37 (S): H 8.312 8.312 8.564 -0.252 RESID 38 (S): N 116.337 116.337 115.420 0.917 RESID 38 (S): HA 4.214 4.214 4.609 -0.395 RESID 38 (S): CA 58.237 58.237 58.826 -0.589 RESID 38 (S): CB 60.243 60.243 64.461 -4.218 RESID 38 (S): H 8.389 8.389 8.735 -0.346 RESID 39 (L): N 119.070 119.070 119.539 -0.469 RESID 39 (L): HA 4.414 4.414 4.581 -0.167 RESID 39 (L): CA 51.365 51.365 53.791 -2.426 RESID 39 (L): CB 40.504 40.504 44.516 -4.012 RESID 39 (L): H 6.905 6.905 7.283 -0.378 RESID 40 (E): N 118.837 118.837 120.641 -1.804 RESID 40 (E): HA 3.781 3.781 4.658 -0.877 RESID 40 (E): CA 54.621 54.621 55.861 -1.240 RESID 40 (E): CB 26.307 26.307 28.634 -2.327 RESID 40 (E): H 7.814 7.814 8.727 -0.913 RESID 41 (S): N 110.546 110.546 115.998 -5.452 RESID 41 (S): HA 5.730 5.730 4.915 0.815 RESID 41 (S): CA 52.696 52.696 56.774 -4.078 RESID 41 (S): CB 63.820 63.820 65.257 -1.437 RESID 41 (S): H 7.452 7.452 7.834 -0.382 RESID 42 (L): N 124.649 124.649 127.156 -2.507 RESID 42 (L): HA 5.384 5.384 4.842 0.542 RESID 42 (L): CA 51.231 51.231 54.563 -3.332 RESID 42 (L): CB 46.451 46.451 44.629 1.822 RESID 42 (L): H 9.281 9.281 8.182 1.099 RESID 43 (V): N 125.093 125.093 124.304 0.789 RESID 43 (V): HA 4.629 4.629 5.161 -0.532 RESID 43 (V): CA 58.185 58.185 60.697 -2.512 RESID 43 (V): CB 33.136 33.136 35.438 -2.302 RESID 43 (V): H 8.849 8.849 8.112 0.737 RESID 44 (G): N 114.807 114.807 110.350 4.457 RESID 44 (G): CA 43.685 43.685 45.495 -1.810 RESID 44 (G): H 7.156 7.156 8.224 -1.068 RESID 45 (G): N 117.443 117.443 108.905 8.538 RESID 45 (G): CA 43.268 43.268 45.892 -2.623 RESID 45 (G): H 8.582 8.582 7.821 0.761 RESID 46 (V): N 117.075 117.075 118.533 -1.458 RESID 46 (V): HA 4.726 4.726 4.515 0.211 RESID 46 (V): CA 56.843 56.843 61.097 -4.254 RESID 46 (V): CB 33.568 33.568 34.925 -1.357 RESID 46 (V): H 8.875 8.875 8.181 0.694 RESID 47 (I): N 125.899 125.899 126.982 -1.083 RESID 47 (I): HA 4.778 4.778 4.429 0.349 RESID 47 (I): CB 37.664 37.664 39.753 -2.089 RESID 47 (I): H 8.765 8.765 8.541 0.224 RESID 48 (F): N 126.624 126.624 127.490 -0.866 RESID 48 (F): HA 4.777 4.777 4.659 0.118 RESID 48 (F): CA 56.162 56.162 56.630 -0.468 RESID 48 (F): CB 38.742 38.742 39.719 -0.977 RESID 48 (F): H 9.269 9.269 8.845 0.424 RESID 49 (E): N 123.550 123.550 122.839 0.711 RESID 49 (E): HA 4.021 4.021 3.990 0.031 RESID 49 (E): CA 56.574 56.574 59.582 -3.008 RESID 49 (E): CB 26.939 26.939 29.464 -2.525 RESID 49 (E): H 9.331 9.331 8.619 0.712 RESID 50 (D): N 113.383 113.383 116.593 -3.210 RESID 50 (D): HA 4.443 4.443 4.638 -0.195 RESID 50 (D): CA 51.307 51.307 54.458 -3.151 RESID 50 (D): CB 38.062 38.062 41.167 -3.105 RESID 50 (D): H 7.674 7.674 8.259 -0.585 RESID 51 (G): N 107.745 107.745 109.111 -1.366 RESID 51 (G): CA 42.245 42.245 45.411 -3.166 RESID 51 (G): H 7.884 7.884 7.790 0.094 RESID 52 (R): N 120.713 120.713 121.667 -0.954 RESID 52 (R): HA 4.292 4.292 4.480 -0.188 RESID 52 (R): CA 55.314 55.314 54.957 0.357 RESID 52 (R): CB 29.759 29.759 31.703 -1.944 RESID 52 (R): H 7.880 7.880 7.669 0.211 RESID 53 (H): N 120.216 120.216 125.516 -5.300 RESID 53 (H): HA 5.671 5.671 5.368 0.303 RESID 53 (H): CA 50.579 50.579 53.984 -3.405 RESID 53 (H): CB 29.165 29.165 31.523 -2.358 RESID 53 (H): H 8.961 8.961 8.382 0.579 RESID 54 (Y): N 121.480 121.480 126.550 -5.070 RESID 54 (Y): HA 5.574 5.574 4.742 0.833 RESID 54 (Y): CA 53.397 53.397 55.980 -2.583 RESID 54 (Y): CB 39.788 39.788 42.200 -2.412 RESID 54 (Y): H 9.259 9.259 8.853 0.406 RESID 55 (T): N 113.818 113.818 115.860 -2.042 RESID 55 (T): HA 5.013 5.013 4.520 0.493 RESID 55 (T): CA 57.994 57.994 61.695 -3.701 RESID 55 (T): CB 67.733 67.733 67.281 0.452 RESID 55 (T): H 9.242 9.242 8.934 0.308 RESID 56 (F): HA 5.987 5.987 4.665 1.322 RESID 56 (F): CA 53.946 53.946 59.586 -5.640 RESID 56 (F): CB 42.416 42.416 38.981 3.435 RESID 57 (V): N 120.407 120.407 125.746 -5.339 RESID 57 (V): HA 4.683 4.683 4.569 0.114 RESID 57 (V): CA 59.696 59.696 59.958 -0.262 RESID 57 (V): CB 33.227 33.227 34.765 -1.538 RESID 57 (V): H 9.076 9.076 8.137 0.939 RESID 58 (Y): N 131.325 131.325 129.719 1.606 RESID 58 (Y): HA 5.504 5.504 5.353 0.151 RESID 58 (Y): CA 53.883 53.883 55.547 -1.664 RESID 58 (Y): CB 38.558 38.558 41.560 -3.002 RESID 58 (Y): H 9.821 9.821 8.658 1.163 RESID 59 (E): N 123.904 123.904 126.931 -3.027 RESID 59 (E): HA 4.519 4.519 4.522 -0.003 RESID 59 (E): CA 52.718 52.718 55.005 -2.287 RESID 59 (E): CB 29.084 29.084 30.197 -1.113 RESID 59 (E): H 8.182 8.182 8.518 -0.336 RESID 60 (N): N 123.227 123.227 124.056 -0.829 RESID 60 (N): HA 4.247 4.247 4.092 0.155 RESID 60 (N): CA 51.876 51.876 56.710 -4.834 RESID 60 (N): CB 34.949 34.949 37.830 -2.881 RESID 60 (N): H 9.566 9.566 8.608 0.958 RESID 61 (E): N 107.647 107.647 111.048 -3.401 RESID 61 (E): HA 3.500 3.500 4.145 -0.645 RESID 61 (E): CA 54.765 54.765 55.917 -1.152 RESID 61 (E): CB 25.167 25.167 31.567 -6.399 RESID 61 (E): H 8.387 8.387 7.793 0.594 RESID 62 (D): N 119.350 119.350 123.653 -4.303 RESID 62 (D): HA 4.724 4.724 4.664 0.060 RESID 62 (D): CB 41.251 41.251 42.364 -1.113 RESID 62 (D): H 7.314 7.314 7.856 -0.542 RESID 63 (L): N 123.998 123.998 122.993 1.005 RESID 63 (L): HA 5.037 5.037 5.395 -0.358 RESID 63 (L): CA 51.075 51.075 53.753 -2.678 RESID 63 (L): CB 42.312 42.312 44.581 -2.269 RESID 63 (L): H 8.226 8.226 8.236 -0.010 RESID 64 (V): N 127.167 127.167 126.565 0.602 RESID 64 (V): HA 4.361 4.361 4.316 0.045 RESID 64 (V): CA 58.470 58.470 60.983 -2.513 RESID 64 (V): CB 31.939 31.939 36.198 -4.259 RESID 64 (V): H 8.915 8.915 8.183 0.732 RESID 65 (Y): N 121.421 121.421 117.850 3.571 RESID 65 (Y): HA 5.893 5.893 5.266 0.627 RESID 65 (Y): CA 53.115 53.115 56.847 -3.732 RESID 65 (Y): CB 39.948 39.948 40.019 -0.071 RESID 65 (Y): H 8.207 8.207 7.837 0.370 RESID 66 (E): N 117.842 117.842 120.030 -2.188 RESID 66 (E): HA 4.793 4.793 4.567 0.226 RESID 66 (E): CB 30.949 30.949 31.741 -0.792 RESID 66 (E): H 8.875 8.875 9.287 -0.412 RESID 67 (E): N 125.220 125.220 120.440 4.780 RESID 67 (E): HA 4.084 4.084 4.647 -0.563 RESID 67 (E): CA 54.157 54.157 55.838 -1.681 RESID 67 (E): CB 27.697 27.697 32.815 -5.118 RESID 67 (E): H 9.033 9.033 8.184 0.849 RESID 68 (E): N 127.058 127.058 124.788 2.270 RESID 68 (E): HA 4.358 4.358 4.401 -0.043 RESID 68 (E): CA 53.193 53.193 56.212 -3.019 RESID 68 (E): CB 28.405 28.405 29.740 -1.335 RESID 68 (E): H 8.546 8.546 8.160 0.386 RESID 69 (V): N 125.782 125.782 122.807 2.975 RESID 69 (V): HA 4.046 4.046 4.466 -0.420 RESID 69 (V): CA 59.775 59.775 61.890 -2.115 RESID 69 (V): CB 30.174 30.174 31.754 -1.580 RESID 69 (V): H 8.422 8.422 8.546 -0.124 N HA C CA CB H RESID 4 (R): 1.682 ----- ----- ----- ----- 0.429 RESID 5 (K): -0.167 -0.058 ----- -2.916 -0.182 0.053 RESID 6 (L): 0.043 -0.464 ----- -1.609 -4.131 0.041 RESID 7 (M): 2.450 -0.273 ----- -2.515 -3.165 -0.071 RESID 8 (K): 3.507 -0.079 ----- -2.108 -1.341 0.927 RESID 9 (T): 4.150 -0.329 ----- -2.577 -2.914 0.903 RESID 10 (Q): -0.419 -0.785 ----- -2.581 -3.385 -0.341 RESID 11 (E): 2.035 -0.118 ----- -1.989 -2.846 0.380 RESID 12 (E): 1.063 -0.134 ----- -2.771 -1.797 0.078 RESID 13 (L): -2.095 -0.292 ----- -3.313 -0.961 0.311 RESID 14 (T): -0.447 -0.660 ----- -2.580 -2.961 -0.326 RESID 15 (E): -0.647 -0.253 ----- -2.624 -2.804 -0.748 RESID 16 (I): -0.571 -0.022 ----- -3.205 -1.735 -1.341 RESID 17 (V): 2.661 -0.723 ----- -1.070 -3.080 0.132 RESID 18 (R): -0.094 -0.541 ----- -2.116 -2.860 0.287 RESID 19 (D): 3.210 -0.320 ----- -1.353 -2.958 -0.080 RESID 20 (H): 1.148 -0.502 ----- -0.848 -5.976 -0.185 RESID 21 (F): -3.325 -0.439 ----- 1.757 -3.290 -0.092 RESID 22 (S): -1.448 0.303 ----- -2.102 -2.631 0.469 RESID 23 (D): -1.832 -0.163 ----- -3.339 -2.652 -1.449 RESID 24 (M): -1.486 -0.476 ----- -2.201 -1.986 0.184 RESID 25 (G): 0.193 ----- ----- -2.861 ----- 0.004 RESID 26 (E): -1.234 0.130 ----- -1.348 -5.003 0.821 RESID 27 (I): 4.930 -0.503 ----- -1.267 -0.321 0.578 RESID 28 (A): -0.381 0.197 ----- -3.066 -2.262 0.404 RESID 29 (T): -4.193 -0.050 ----- -3.664 0.528 0.065 RESID 30 (L): 0.118 0.294 ----- -2.384 -1.947 -0.391 RESID 31 (Y): -0.731 0.380 ----- -4.173 -0.975 0.170 RESID 32 (V): 0.697 -0.124 ----- -1.385 -1.966 0.406 RESID 33 (Q): 0.849 0.149 ----- -2.666 -0.421 1.358 RESID 34 (V): 1.487 -0.074 ----- -1.892 1.101 0.521 RESID 35 (Y): 0.549 0.485 ----- -3.490 -1.421 0.131 RESID 36 (E): 2.240 0.073 ----- -3.075 -2.647 0.177 RESID 37 (S): 0.825 -0.639 ----- -1.454 -3.405 -0.252 RESID 38 (S): 0.917 -0.395 ----- -0.589 -4.218 -0.346 RESID 39 (L): -0.469 -0.167 ----- -2.426 -4.012 -0.378 RESID 40 (E): -1.804 -0.877 ----- -1.240 -2.327 -0.913 RESID 41 (S): -5.452 0.815 ----- -4.078 -1.437 -0.382 RESID 42 (L): -2.507 0.542 ----- -3.332 1.822 1.099 RESID 43 (V): 0.789 -0.532 ----- -2.512 -2.302 0.737 RESID 44 (G): 4.457 ----- ----- -1.810 ----- -1.068 RESID 45 (G): 8.538 ----- ----- -2.623 ----- 0.761 RESID 46 (V): -1.458 0.211 ----- -4.254 -1.357 0.694 RESID 47 (I): -1.083 0.349 ----- ----- -2.089 0.224 RESID 48 (F): -0.866 0.118 ----- -0.468 -0.977 0.424 RESID 49 (E): 0.711 0.031 ----- -3.008 -2.525 0.712 RESID 50 (D): -3.210 -0.195 ----- -3.151 -3.105 -0.585 RESID 51 (G): -1.366 ----- ----- -3.166 ----- 0.094 RESID 52 (R): -0.954 -0.188 ----- 0.357 -1.944 0.211 RESID 53 (H): -5.300 0.303 ----- -3.405 -2.358 0.579 RESID 54 (Y): -5.070 0.833 ----- -2.583 -2.412 0.406 RESID 55 (T): -2.042 0.493 ----- -3.701 0.452 0.308 RESID 56 (F): ----- 1.322 ----- -5.640 3.435 ----- RESID 57 (V): -5.339 0.114 ----- -0.262 -1.538 0.939 RESID 58 (Y): 1.606 0.151 ----- -1.664 -3.002 1.163 RESID 59 (E): -3.027 -0.003 ----- -2.287 -1.113 -0.336 RESID 60 (N): -0.829 0.155 ----- -4.834 -2.881 0.958 RESID 61 (E): -3.401 -0.645 ----- -1.152 -6.399 0.594 RESID 62 (D): -4.303 0.060 ----- ----- -1.113 -0.542 RESID 63 (L): 1.005 -0.358 ----- -2.678 -2.269 -0.010 RESID 64 (V): 0.602 0.045 ----- -2.513 -4.259 0.732 RESID 65 (Y): 3.571 0.627 ----- -3.732 -0.071 0.370 RESID 66 (E): -2.188 0.226 ----- ----- -0.792 -0.412 RESID 67 (E): 4.780 -0.563 ----- -1.681 -5.118 0.849 RESID 68 (E): 2.270 -0.043 ----- -3.019 -1.335 0.386 RESID 69 (V): 2.975 -0.420 ----- -2.115 -1.580 -0.124 DATA CS_STAT_INFO N RMS: 2.722 ppm Count: 66 Average Difference: 0.110 +/- 2.741 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 61 Average Difference: 0.066 +/- 0.430 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: 2.685 ppm Count: 62 Average Difference: 2.393 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 2.718 ppm Count: 61 Average Difference: 2.118 +/- 1.717 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 66 Average Difference: -0.164 +/- 0.579 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.996 120.996 121.487 -0.491 RESID 3 (D): H 8.416 8.416 7.990 0.426 RESID 4 (R): N 120.957 120.957 124.429 -3.472 RESID 4 (R): H 8.187 8.187 8.253 -0.066 RESID 5 (K): N 122.746 122.746 121.546 1.200 RESID 5 (K): HA 4.209 4.209 4.588 -0.379 RESID 5 (K): CA 53.562 53.562 56.380 -2.818 RESID 5 (K): CB 30.595 30.595 33.531 -2.936 RESID 5 (K): H 8.223 8.223 8.343 -0.120 RESID 6 (L): N 124.432 124.432 123.779 0.653 RESID 6 (L): HA 4.345 4.345 4.719 -0.374 RESID 6 (L): CA 52.051 52.051 54.101 -2.050 RESID 6 (L): CB 39.833 39.833 43.396 -3.563 RESID 6 (L): H 8.258 8.258 8.484 -0.226 RESID 7 (M): N 122.420 122.420 120.509 1.911 RESID 7 (M): HA 4.529 4.529 4.645 -0.116 RESID 7 (M): CA 52.288 52.288 53.760 -1.472 RESID 7 (M): CB 30.827 30.827 33.080 -2.253 RESID 7 (M): H 8.284 8.284 8.393 -0.109 RESID 8 (K): N 124.204 124.204 121.457 2.747 RESID 8 (K): HA 4.461 4.461 4.419 0.042 RESID 8 (K): CA 53.986 53.986 56.500 -2.514 RESID 8 (K): CB 31.771 31.771 32.845 -1.074 RESID 8 (K): H 9.420 9.420 8.358 1.062 RESID 9 (T): N 113.488 113.488 116.910 -3.422 RESID 9 (T): HA 4.366 4.366 4.489 -0.123 RESID 9 (T): CA 57.964 57.964 61.842 -3.878 RESID 9 (T): CB 68.912 68.912 70.744 -1.832 RESID 9 (T): H 8.817 8.817 8.476 0.341 RESID 10 (Q): N 121.509 121.509 121.213 0.296 RESID 10 (Q): HA 3.012 3.012 3.338 -0.326 RESID 10 (Q): CA 57.666 57.666 59.407 -1.741 RESID 10 (Q): CB 24.850 24.850 27.850 -3.000 RESID 10 (Q): H 8.586 8.586 8.630 -0.044 RESID 11 (E): N 121.406 121.406 120.210 1.196 RESID 11 (E): HA 3.801 3.801 3.951 -0.150 RESID 11 (E): CA 57.739 57.739 59.782 -2.043 RESID 11 (E): CB 26.332 26.332 29.061 -2.729 RESID 11 (E): H 8.998 8.998 8.413 0.585 RESID 12 (E): N 120.601 120.601 119.802 0.799 RESID 12 (E): HA 3.864 3.864 4.006 -0.142 RESID 12 (E): CA 56.542 56.542 59.379 -2.837 RESID 12 (E): CB 27.796 27.796 29.680 -1.884 RESID 12 (E): H 7.688 7.688 7.750 -0.062 RESID 13 (L): N 117.867 117.867 119.092 -1.225 RESID 13 (L): HA 3.755 3.755 3.985 -0.230 RESID 13 (L): CA 54.855 54.855 58.220 -3.365 RESID 13 (L): CB 40.140 40.140 41.770 -1.630 RESID 13 (L): H 8.172 8.172 7.891 0.281 RESID 14 (T): N 115.136 115.136 116.090 -0.954 RESID 14 (T): HA 3.256 3.256 3.847 -0.591 RESID 14 (T): CA 64.768 64.768 67.207 -2.438 RESID 14 (T): CB 65.545 65.545 68.550 -3.005 RESID 14 (T): H 8.166 8.166 8.004 0.163 RESID 15 (E): N 120.674 120.674 120.994 -0.320 RESID 15 (E): HA 3.857 3.857 4.086 -0.229 RESID 15 (E): CA 56.467 56.467 59.317 -2.850 RESID 15 (E): CB 26.370 26.370 29.277 -2.907 RESID 15 (E): H 7.504 7.504 8.315 -0.811 RESID 16 (I): N 119.946 119.946 121.000 -1.054 RESID 16 (I): HA 3.602 3.602 3.664 -0.062 RESID 16 (I): CA 62.428 62.428 65.635 -3.207 RESID 16 (I): CB 35.913 35.913 37.909 -1.996 RESID 16 (I): H 7.162 7.162 8.170 -1.008 RESID 17 (V): N 120.087 120.087 118.318 1.769 RESID 17 (V): HA 3.001 3.001 3.447 -0.446 RESID 17 (V): CA 64.706 64.706 66.164 -1.458 RESID 17 (V): CB 28.391 28.391 30.866 -2.475 RESID 17 (V): H 7.539 7.539 7.536 0.003 RESID 18 (R): N 121.099 121.099 120.866 0.233 RESID 18 (R): HA 3.438 3.438 3.988 -0.550 RESID 18 (R): CA 57.834 57.834 60.148 -2.314 RESID 18 (R): CB 27.388 27.388 30.118 -2.730 RESID 18 (R): H 8.708 8.708 8.584 0.124 RESID 19 (D): N 118.955 118.955 117.531 1.424 RESID 19 (D): HA 4.215 4.215 4.451 -0.236 RESID 19 (D): CA 54.604 54.604 56.417 -1.813 RESID 19 (D): CB 37.705 37.705 40.608 -2.902 RESID 19 (D): H 8.286 8.286 7.988 0.298 RESID 20 (H): N 116.419 116.419 116.511 -0.092 RESID 20 (H): HA 4.147 4.147 4.343 -0.196 RESID 20 (H): CA 56.243 56.243 59.221 -2.978 RESID 20 (H): CB 26.196 26.196 30.299 -4.103 RESID 20 (H): H 7.532 7.532 8.112 -0.580 RESID 21 (F): N 116.347 116.347 117.529 -1.182 RESID 21 (F): HA 4.463 4.463 4.955 -0.492 RESID 21 (F): CA 58.279 58.279 58.886 -0.607 RESID 21 (F): CB 36.780 36.780 41.519 -4.739 RESID 21 (F): H 7.983 7.983 8.090 -0.107 RESID 22 (S): N 116.555 116.555 116.916 -0.361 RESID 22 (S): HA 4.541 4.541 4.352 0.189 RESID 22 (S): CA 59.013 59.013 60.846 -1.833 RESID 22 (S): CB 60.225 60.225 63.041 -2.816 RESID 22 (S): H 8.578 8.578 8.643 -0.065 RESID 23 (D): N 118.564 118.564 119.902 -1.338 RESID 23 (D): HA 4.581 4.581 4.761 -0.180 RESID 23 (D): CA 52.796 52.796 54.658 -1.862 RESID 23 (D): CB 38.460 38.460 41.151 -2.691 RESID 23 (D): H 7.246 7.246 8.158 -0.912 RESID 24 (M): N 116.378 116.378 117.639 -1.261 RESID 24 (M): HA 4.207 4.207 4.678 -0.471 RESID 24 (M): CA 53.696 53.696 55.001 -1.305 RESID 24 (M): CB 32.101 32.101 34.481 -2.380 RESID 24 (M): H 7.958 7.958 7.822 0.136 RESID 25 (G): N 107.470 107.470 108.070 -0.600 RESID 25 (G): CA 42.230 42.230 45.335 -3.105 RESID 25 (G): H 7.475 7.475 7.673 -0.198 RESID 26 (E): N 117.869 117.869 121.005 -3.136 RESID 26 (E): HA 4.452 4.452 4.436 0.016 RESID 26 (E): CA 52.851 52.851 55.078 -2.227 RESID 26 (E): CB 27.412 27.412 29.949 -2.537 RESID 26 (E): H 8.397 8.397 7.720 0.677 RESID 27 (I): N 129.460 129.460 123.377 6.083 RESID 27 (I): HA 3.206 3.206 3.744 -0.538 RESID 27 (I): CA 61.133 61.133 61.831 -0.698 RESID 27 (I): CB 36.987 36.987 37.617 -0.630 RESID 27 (I): H 8.980 8.980 8.559 0.421 RESID 28 (A): N 131.875 131.875 131.229 0.646 RESID 28 (A): HA 4.492 4.492 4.159 0.333 RESID 28 (A): CA 50.949 50.949 53.583 -2.634 RESID 28 (A): CB 17.101 17.101 20.115 -3.014 RESID 28 (A): H 9.208 9.208 8.651 0.557 RESID 29 (T): N 112.070 112.070 113.616 -1.546 RESID 29 (T): HA 4.346 4.346 4.526 -0.180 RESID 29 (T): CA 58.963 58.963 62.009 -3.046 RESID 29 (T): CB 69.475 69.475 71.547 -2.072 RESID 29 (T): H 7.803 7.803 8.051 -0.248 RESID 30 (L): N 129.754 129.754 128.407 1.347 RESID 30 (L): HA 4.878 4.878 4.817 0.061 RESID 30 (L): CA 52.316 52.316 54.874 -2.558 RESID 30 (L): CB 42.195 42.195 43.363 -1.168 RESID 30 (L): H 8.388 8.388 8.699 -0.311 RESID 31 (Y): N 124.642 124.642 126.137 -1.495 RESID 31 (Y): HA 5.108 5.108 4.938 0.170 RESID 31 (Y): CA 52.174 52.174 55.412 -3.238 RESID 31 (Y): CB 38.406 38.406 39.957 -1.551 RESID 31 (Y): H 8.837 8.837 8.769 0.068 RESID 32 (V): N 121.165 121.165 120.012 1.153 RESID 32 (V): HA 4.083 4.083 4.147 -0.064 RESID 32 (V): CA 59.645 59.645 61.096 -1.451 RESID 32 (V): CB 32.016 32.016 34.340 -2.324 RESID 32 (V): H 8.684 8.684 8.094 0.590 RESID 33 (Q): N 126.911 126.911 124.429 2.482 RESID 33 (Q): HA 4.462 4.462 4.280 0.182 RESID 33 (Q): CA 54.266 54.266 56.088 -1.822 RESID 33 (Q): CB 28.717 28.717 30.522 -1.805 RESID 33 (Q): H 9.633 9.633 8.510 1.123 RESID 34 (V): N 117.041 117.041 117.064 -0.023 RESID 34 (V): HA 4.313 4.313 4.250 0.063 RESID 34 (V): CA 59.270 59.270 61.855 -2.585 RESID 34 (V): CB 33.725 33.725 33.864 -0.139 RESID 34 (V): H 7.840 7.840 7.522 0.318 RESID 35 (Y): N 128.263 128.263 128.881 -0.618 RESID 35 (Y): HA 5.415 5.415 5.261 0.154 RESID 35 (Y): CA 52.594 52.594 55.595 -3.001 RESID 35 (Y): CB 38.583 38.583 40.440 -1.857 RESID 35 (Y): H 8.580 8.580 8.525 0.055 RESID 36 (E): N 129.574 129.574 127.333 2.241 RESID 36 (E): HA 4.403 4.403 4.256 0.147 RESID 36 (E): CA 51.421 51.421 55.669 -4.247 RESID 36 (E): CB 28.035 28.035 29.940 -1.905 RESID 36 (E): H 8.118 8.118 8.038 0.080 RESID 37 (S): N 121.805 121.805 120.028 1.777 RESID 37 (S): HA 3.754 3.754 3.994 -0.240 RESID 37 (S): CA 57.817 57.817 59.581 -1.764 RESID 37 (S): CB 60.041 60.041 63.464 -3.423 RESID 37 (S): H 8.312 8.312 8.208 0.104 RESID 38 (S): N 116.337 116.337 113.959 2.378 RESID 38 (S): HA 4.214 4.214 4.551 -0.337 RESID 38 (S): CA 58.237 58.237 58.035 0.202 RESID 38 (S): CB 60.243 60.243 64.088 -3.845 RESID 38 (S): H 8.389 8.389 7.662 0.727 RESID 39 (L): N 119.070 119.070 120.395 -1.325 RESID 39 (L): HA 4.414 4.414 4.491 -0.077 RESID 39 (L): CA 51.365 51.365 54.222 -2.857 RESID 39 (L): CB 40.504 40.504 45.815 -5.311 RESID 39 (L): H 6.905 6.905 7.122 -0.217 RESID 40 (E): N 118.837 118.837 120.920 -2.083 RESID 40 (E): HA 3.781 3.781 4.418 -0.637 RESID 40 (E): CA 54.621 54.621 56.404 -1.783 RESID 40 (E): CB 26.307 26.307 28.488 -2.181 RESID 40 (E): H 7.814 7.814 8.688 -0.874 RESID 41 (S): N 110.546 110.546 115.954 -5.408 RESID 41 (S): HA 5.730 5.730 4.883 0.847 RESID 41 (S): CA 52.696 52.696 57.899 -5.203 RESID 41 (S): CB 63.820 63.820 64.744 -0.924 RESID 41 (S): H 7.452 7.452 7.780 -0.328 RESID 42 (L): N 124.649 124.649 129.732 -5.083 RESID 42 (L): HA 5.384 5.384 4.888 0.496 RESID 42 (L): CA 51.231 51.231 54.145 -2.913 RESID 42 (L): CB 46.451 46.451 45.118 1.333 RESID 42 (L): H 9.281 9.281 8.142 1.139 RESID 43 (V): N 125.093 125.093 124.815 0.278 RESID 43 (V): HA 4.629 4.629 5.298 -0.669 RESID 43 (V): CA 58.185 58.185 59.852 -1.667 RESID 43 (V): CB 33.136 33.136 35.206 -2.070 RESID 43 (V): H 8.849 8.849 8.068 0.781 RESID 44 (G): N 114.807 114.807 112.076 2.731 RESID 44 (G): CA 43.685 43.685 45.252 -1.567 RESID 44 (G): H 7.156 7.156 8.437 -1.281 RESID 45 (G): N 117.443 117.443 108.701 8.742 RESID 45 (G): CA 43.268 43.268 45.215 -1.947 RESID 45 (G): H 8.582 8.582 7.800 0.782 RESID 46 (V): N 117.075 117.075 117.851 -0.776 RESID 46 (V): HA 4.726 4.726 4.644 0.082 RESID 46 (V): CA 56.843 56.843 59.470 -2.627 RESID 46 (V): CB 33.568 33.568 34.615 -1.047 RESID 46 (V): H 8.875 8.875 7.901 0.974 RESID 47 (I): N 125.899 125.899 127.832 -1.933 RESID 47 (I): HA 4.778 4.778 4.324 0.454 RESID 47 (I): CB 37.664 37.664 38.916 -1.252 RESID 47 (I): H 8.765 8.765 8.308 0.457 RESID 48 (F): N 126.624 126.624 127.230 -0.606 RESID 48 (F): HA 4.777 4.777 4.832 -0.055 RESID 48 (F): CA 56.162 56.162 56.490 -0.328 RESID 48 (F): CB 38.742 38.742 39.828 -1.086 RESID 48 (F): H 9.269 9.269 8.566 0.703 RESID 49 (E): N 123.550 123.550 122.798 0.752 RESID 49 (E): HA 4.021 4.021 3.979 0.042 RESID 49 (E): CA 56.574 56.574 59.236 -2.662 RESID 49 (E): CB 26.939 26.939 29.654 -2.716 RESID 49 (E): H 9.331 9.331 8.474 0.857 RESID 50 (D): N 113.383 113.383 116.971 -3.588 RESID 50 (D): HA 4.443 4.443 4.654 -0.211 RESID 50 (D): CA 51.307 51.307 54.350 -3.043 RESID 50 (D): CB 38.062 38.062 40.781 -2.719 RESID 50 (D): H 7.674 7.674 8.221 -0.547 RESID 51 (G): N 107.745 107.745 109.022 -1.277 RESID 51 (G): CA 42.245 42.245 45.408 -3.163 RESID 51 (G): H 7.884 7.884 7.639 0.245 RESID 52 (R): N 120.713 120.713 120.189 0.524 RESID 52 (R): HA 4.292 4.292 4.449 -0.157 RESID 52 (R): CA 55.314 55.314 54.163 1.151 RESID 52 (R): CB 29.759 29.759 31.152 -1.393 RESID 52 (R): H 7.880 7.880 7.588 0.292 RESID 53 (H): N 120.216 120.216 125.183 -4.967 RESID 53 (H): HA 5.671 5.671 4.961 0.710 RESID 53 (H): CA 50.579 50.579 54.892 -4.313 RESID 53 (H): CB 29.165 29.165 30.802 -1.637 RESID 53 (H): H 8.961 8.961 8.606 0.355 RESID 54 (Y): N 121.480 121.480 126.403 -4.923 RESID 54 (Y): HA 5.574 5.574 4.719 0.855 RESID 54 (Y): CA 53.397 53.397 55.112 -1.715 RESID 54 (Y): CB 39.788 39.788 40.418 -0.630 RESID 54 (Y): H 9.259 9.259 8.922 0.337 RESID 55 (T): N 113.818 113.818 111.592 2.226 RESID 55 (T): HA 5.013 5.013 4.131 0.882 RESID 55 (T): CA 57.994 57.994 59.766 -1.772 RESID 55 (T): CB 67.733 67.733 69.792 -2.059 RESID 55 (T): H 9.242 9.242 7.947 1.295 RESID 56 (F): HA 5.987 5.987 5.000 0.987 RESID 56 (F): CA 53.946 53.946 56.882 -2.936 RESID 56 (F): CB 42.416 42.416 42.778 -0.362 RESID 57 (V): N 120.407 120.407 126.379 -5.972 RESID 57 (V): HA 4.683 4.683 4.594 0.089 RESID 57 (V): CA 59.696 59.696 62.386 -2.690 RESID 57 (V): CB 33.227 33.227 33.752 -0.525 RESID 57 (V): H 9.076 9.076 8.821 0.255 RESID 58 (Y): N 131.325 131.325 130.117 1.208 RESID 58 (Y): HA 5.504 5.504 4.809 0.695 RESID 58 (Y): CA 53.883 53.883 56.700 -2.817 RESID 58 (Y): CB 38.558 38.558 38.546 0.012 RESID 58 (Y): H 9.821 9.821 7.977 1.844 RESID 59 (E): N 123.904 123.904 126.350 -2.446 RESID 59 (E): HA 4.519 4.519 4.551 -0.032 RESID 59 (E): CA 52.718 52.718 54.341 -1.623 RESID 59 (E): CB 29.084 29.084 32.453 -3.369 RESID 59 (E): H 8.182 8.182 8.182 0.000 RESID 60 (N): N 123.227 123.227 120.845 2.382 RESID 60 (N): HA 4.247 4.247 4.176 0.071 RESID 60 (N): CA 51.876 51.876 56.066 -4.190 RESID 60 (N): CB 34.949 34.949 38.367 -3.418 RESID 60 (N): H 9.566 9.566 8.835 0.731 RESID 61 (E): N 107.647 107.647 114.825 -7.178 RESID 61 (E): HA 3.500 3.500 4.293 -0.793 RESID 61 (E): CA 54.765 54.765 55.934 -1.169 RESID 61 (E): CB 25.167 25.167 31.181 -6.014 RESID 61 (E): H 8.387 8.387 8.106 0.281 RESID 62 (D): N 119.350 119.350 120.647 -1.297 RESID 62 (D): HA 4.724 4.724 4.976 -0.252 RESID 62 (D): CB 41.251 41.251 44.792 -3.541 RESID 62 (D): H 7.314 7.314 8.096 -0.782 RESID 63 (L): N 123.998 123.998 123.126 0.872 RESID 63 (L): HA 5.037 5.037 4.772 0.265 RESID 63 (L): CA 51.075 51.075 54.398 -3.323 RESID 63 (L): CB 42.312 42.312 44.910 -2.598 RESID 63 (L): H 8.226 8.226 8.370 -0.144 RESID 64 (V): N 127.167 127.167 126.659 0.508 RESID 64 (V): HA 4.361 4.361 4.477 -0.116 RESID 64 (V): CA 58.470 58.470 62.288 -3.818 RESID 64 (V): CB 31.939 31.939 33.662 -1.723 RESID 64 (V): H 8.915 8.915 8.474 0.441 RESID 65 (Y): N 121.421 121.421 124.804 -3.383 RESID 65 (Y): HA 5.893 5.893 4.777 1.116 RESID 65 (Y): CA 53.115 53.115 57.818 -4.703 RESID 65 (Y): CB 39.948 39.948 41.413 -1.465 RESID 65 (Y): H 8.207 8.207 8.403 -0.196 RESID 66 (E): N 117.842 117.842 120.017 -2.175 RESID 66 (E): HA 4.793 4.793 4.405 0.388 RESID 66 (E): CB 30.949 30.949 32.411 -1.462 RESID 66 (E): H 8.875 8.875 8.980 -0.105 RESID 67 (E): N 125.220 125.220 120.632 4.588 RESID 67 (E): HA 4.084 4.084 4.791 -0.707 RESID 67 (E): CA 54.157 54.157 55.250 -1.093 RESID 67 (E): CB 27.697 27.697 32.917 -5.220 RESID 67 (E): H 9.033 9.033 7.990 1.043 RESID 68 (E): N 127.058 127.058 123.809 3.249 RESID 68 (E): HA 4.358 4.358 4.085 0.273 RESID 68 (E): CA 53.193 53.193 56.857 -3.664 RESID 68 (E): CB 28.405 28.405 29.090 -0.685 RESID 68 (E): H 8.546 8.546 8.321 0.225 RESID 69 (V): N 125.782 125.782 122.590 3.192 RESID 69 (V): HA 4.046 4.046 4.523 -0.477 RESID 69 (V): CA 59.775 59.775 61.661 -1.886 RESID 69 (V): CB 30.174 30.174 31.499 -1.325 RESID 69 (V): H 8.422 8.422 8.028 0.394 N HA C CA CB H RESID 4 (R): -3.472 ----- ----- ----- ----- -0.066 RESID 5 (K): 1.200 -0.379 ----- -2.818 -2.936 -0.120 RESID 6 (L): 0.653 -0.374 ----- -2.050 -3.563 -0.226 RESID 7 (M): 1.911 -0.116 ----- -1.472 -2.253 -0.109 RESID 8 (K): 2.747 0.042 ----- -2.514 -1.074 1.062 RESID 9 (T): -3.422 -0.123 ----- -3.878 -1.832 0.341 RESID 10 (Q): 0.296 -0.326 ----- -1.741 -3.000 -0.044 RESID 11 (E): 1.196 -0.150 ----- -2.043 -2.729 0.585 RESID 12 (E): 0.799 -0.142 ----- -2.837 -1.884 -0.062 RESID 13 (L): -1.225 -0.230 ----- -3.365 -1.630 0.281 RESID 14 (T): -0.954 -0.591 ----- -2.438 -3.005 0.163 RESID 15 (E): -0.320 -0.229 ----- -2.850 -2.907 -0.811 RESID 16 (I): -1.054 -0.062 ----- -3.207 -1.996 -1.008 RESID 17 (V): 1.769 -0.446 ----- -1.458 -2.475 0.003 RESID 18 (R): 0.233 -0.550 ----- -2.314 -2.730 0.124 RESID 19 (D): 1.424 -0.236 ----- -1.813 -2.902 0.298 RESID 20 (H): -0.092 -0.196 ----- -2.978 -4.103 -0.580 RESID 21 (F): -1.182 -0.492 ----- -0.607 -4.739 -0.107 RESID 22 (S): -0.361 0.189 ----- -1.833 -2.816 -0.065 RESID 23 (D): -1.338 -0.180 ----- -1.862 -2.691 -0.912 RESID 24 (M): -1.261 -0.471 ----- -1.305 -2.380 0.136 RESID 25 (G): -0.600 ----- ----- -3.105 ----- -0.198 RESID 26 (E): -3.136 0.016 ----- -2.227 -2.537 0.677 RESID 27 (I): 6.083 -0.538 ----- -0.698 -0.630 0.421 RESID 28 (A): 0.646 0.333 ----- -2.634 -3.014 0.557 RESID 29 (T): -1.546 -0.180 ----- -3.046 -2.072 -0.248 RESID 30 (L): 1.347 0.061 ----- -2.558 -1.168 -0.311 RESID 31 (Y): -1.495 0.170 ----- -3.238 -1.551 0.068 RESID 32 (V): 1.153 -0.064 ----- -1.451 -2.324 0.590 RESID 33 (Q): 2.482 0.182 ----- -1.822 -1.805 1.123 RESID 34 (V): -0.023 0.063 ----- -2.585 -0.139 0.318 RESID 35 (Y): -0.618 0.154 ----- -3.001 -1.857 0.055 RESID 36 (E): 2.241 0.147 ----- -4.247 -1.905 0.080 RESID 37 (S): 1.777 -0.240 ----- -1.764 -3.423 0.104 RESID 38 (S): 2.378 -0.337 ----- 0.202 -3.845 0.727 RESID 39 (L): -1.325 -0.077 ----- -2.857 -5.311 -0.217 RESID 40 (E): -2.083 -0.637 ----- -1.783 -2.181 -0.874 RESID 41 (S): -5.408 0.847 ----- -5.203 -0.924 -0.328 RESID 42 (L): -5.083 0.496 ----- -2.913 1.333 1.139 RESID 43 (V): 0.278 -0.669 ----- -1.667 -2.070 0.781 RESID 44 (G): 2.731 ----- ----- -1.567 ----- -1.281 RESID 45 (G): 8.742 ----- ----- -1.947 ----- 0.782 RESID 46 (V): -0.776 0.082 ----- -2.627 -1.047 0.974 RESID 47 (I): -1.933 0.454 ----- ----- -1.252 0.457 RESID 48 (F): -0.606 -0.055 ----- -0.328 -1.086 0.703 RESID 49 (E): 0.752 0.042 ----- -2.662 -2.716 0.857 RESID 50 (D): -3.588 -0.211 ----- -3.043 -2.719 -0.547 RESID 51 (G): -1.277 ----- ----- -3.163 ----- 0.245 RESID 52 (R): 0.524 -0.157 ----- 1.151 -1.393 0.292 RESID 53 (H): -4.967 0.710 ----- -4.313 -1.637 0.355 RESID 54 (Y): -4.923 0.855 ----- -1.715 -0.630 0.337 RESID 55 (T): 2.226 0.882 ----- -1.772 -2.059 1.295 RESID 56 (F): ----- 0.987 ----- -2.936 -0.362 ----- RESID 57 (V): -5.972 0.089 ----- -2.690 -0.525 0.255 RESID 58 (Y): 1.208 0.695 ----- -2.817 0.012 1.844 RESID 59 (E): -2.446 -0.032 ----- -1.623 -3.369 0.000 RESID 60 (N): 2.382 0.071 ----- -4.190 -3.418 0.731 RESID 61 (E): -7.178 -0.793 ----- -1.169 -6.014 0.281 RESID 62 (D): -1.297 -0.252 ----- ----- -3.541 -0.782 RESID 63 (L): 0.872 0.265 ----- -3.323 -2.598 -0.144 RESID 64 (V): 0.508 -0.116 ----- -3.818 -1.723 0.441 RESID 65 (Y): -3.383 1.116 ----- -4.703 -1.465 -0.196 RESID 66 (E): -2.175 0.388 ----- ----- -1.462 -0.105 RESID 67 (E): 4.588 -0.707 ----- -1.093 -5.220 1.043 RESID 68 (E): 3.249 0.273 ----- -3.664 -0.685 0.225 RESID 69 (V): 3.192 -0.477 ----- -1.886 -1.325 0.394 DATA CS_STAT_INFO N RMS: 2.776 ppm Count: 66 Average Difference: 0.234 +/- 2.788 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 61 Average Difference: 0.020 +/- 0.434 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: 2.641 ppm Count: 62 Average Difference: 2.385 +/- 1.142 ppm DATA CS_STAT_INFO CB RMS: 2.582 ppm Count: 61 Average Difference: 2.218 +/- 1.333 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 66 Average Difference: -0.185 +/- 0.584 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.996 120.996 120.426 0.570 RESID 3 (D): H 8.416 8.416 8.282 0.134 RESID 4 (R): N 120.957 120.957 121.474 -0.517 RESID 4 (R): H 8.187 8.187 8.303 -0.116 RESID 5 (K): N 122.746 122.746 120.425 2.321 RESID 5 (K): HA 4.209 4.209 4.636 -0.427 RESID 5 (K): CA 53.562 53.562 55.812 -2.251 RESID 5 (K): CB 30.595 30.595 33.772 -3.177 RESID 5 (K): H 8.223 8.223 8.137 0.086 RESID 6 (L): N 124.432 124.432 119.513 4.919 RESID 6 (L): HA 4.345 4.345 4.909 -0.564 RESID 6 (L): CA 52.051 52.051 54.087 -2.036 RESID 6 (L): CB 39.833 39.833 42.595 -2.762 RESID 6 (L): H 8.258 8.258 8.253 0.005 RESID 7 (M): N 122.420 122.420 118.018 4.402 RESID 7 (M): HA 4.529 4.529 4.745 -0.216 RESID 7 (M): CA 52.288 52.288 54.753 -2.465 RESID 7 (M): CB 30.827 30.827 33.378 -2.551 RESID 7 (M): H 8.284 8.284 7.939 0.345 RESID 8 (K): N 124.204 124.204 119.762 4.442 RESID 8 (K): HA 4.461 4.461 4.313 0.148 RESID 8 (K): CA 53.986 53.986 56.686 -2.700 RESID 8 (K): CB 31.771 31.771 33.086 -1.315 RESID 8 (K): H 9.420 9.420 8.589 0.831 RESID 9 (T): N 113.488 113.488 107.779 5.709 RESID 9 (T): HA 4.366 4.366 4.684 -0.318 RESID 9 (T): CA 57.964 57.964 59.821 -1.857 RESID 9 (T): CB 68.912 68.912 72.229 -3.317 RESID 9 (T): H 8.817 8.817 7.948 0.869 RESID 10 (Q): N 121.509 121.509 120.847 0.662 RESID 10 (Q): HA 3.012 3.012 3.707 -0.695 RESID 10 (Q): CA 57.666 57.666 59.879 -2.213 RESID 10 (Q): CB 24.850 24.850 28.235 -3.385 RESID 10 (Q): H 8.586 8.586 8.724 -0.138 RESID 11 (E): N 121.406 121.406 119.719 1.687 RESID 11 (E): HA 3.801 3.801 3.943 -0.142 RESID 11 (E): CA 57.739 57.739 59.980 -2.241 RESID 11 (E): CB 26.332 26.332 29.173 -2.841 RESID 11 (E): H 8.998 8.998 8.596 0.402 RESID 12 (E): N 120.601 120.601 119.596 1.005 RESID 12 (E): HA 3.864 3.864 4.036 -0.172 RESID 12 (E): CA 56.542 56.542 59.550 -3.009 RESID 12 (E): CB 27.796 27.796 29.634 -1.838 RESID 12 (E): H 7.688 7.688 7.726 -0.038 RESID 13 (L): N 117.867 117.867 118.323 -0.456 RESID 13 (L): HA 3.755 3.755 4.239 -0.484 RESID 13 (L): CA 54.855 54.855 58.016 -3.161 RESID 13 (L): CB 40.140 40.140 40.903 -0.763 RESID 13 (L): H 8.172 8.172 7.901 0.271 RESID 14 (T): N 115.136 115.136 115.830 -0.694 RESID 14 (T): HA 3.256 3.256 4.069 -0.813 RESID 14 (T): CA 64.768 64.768 67.205 -2.437 RESID 14 (T): CB 65.545 65.545 68.503 -2.958 RESID 14 (T): H 8.166 8.166 8.175 -0.009 RESID 15 (E): N 120.674 120.674 122.073 -1.399 RESID 15 (E): HA 3.857 3.857 4.077 -0.220 RESID 15 (E): CA 56.467 56.467 59.385 -2.917 RESID 15 (E): CB 26.370 26.370 29.263 -2.893 RESID 15 (E): H 7.504 7.504 8.285 -0.781 RESID 16 (I): N 119.946 119.946 121.127 -1.181 RESID 16 (I): HA 3.602 3.602 3.601 0.001 RESID 16 (I): CA 62.428 62.428 66.079 -3.651 RESID 16 (I): CB 35.913 35.913 37.750 -1.837 RESID 16 (I): H 7.162 7.162 8.705 -1.543 RESID 17 (V): N 120.087 120.087 119.270 0.817 RESID 17 (V): HA 3.001 3.001 3.736 -0.735 RESID 17 (V): CA 64.706 64.706 66.508 -1.802 RESID 17 (V): CB 28.391 28.391 31.699 -3.308 RESID 17 (V): H 7.539 7.539 7.471 0.068 RESID 18 (R): N 121.099 121.099 119.811 1.288 RESID 18 (R): HA 3.438 3.438 3.919 -0.481 RESID 18 (R): CA 57.834 57.834 59.883 -2.049 RESID 18 (R): CB 27.388 27.388 30.161 -2.773 RESID 18 (R): H 8.708 8.708 8.440 0.268 RESID 19 (D): N 118.955 118.955 118.486 0.469 RESID 19 (D): HA 4.215 4.215 4.433 -0.218 RESID 19 (D): CA 54.604 54.604 57.524 -2.920 RESID 19 (D): CB 37.705 37.705 40.922 -3.217 RESID 19 (D): H 8.286 8.286 8.403 -0.117 RESID 20 (H): N 116.419 116.419 116.756 -0.337 RESID 20 (H): HA 4.147 4.147 4.486 -0.339 RESID 20 (H): CA 56.243 56.243 58.719 -2.476 RESID 20 (H): CB 26.196 26.196 30.356 -4.160 RESID 20 (H): H 7.532 7.532 8.476 -0.944 RESID 21 (F): N 116.347 116.347 118.776 -2.429 RESID 21 (F): HA 4.463 4.463 4.784 -0.321 RESID 21 (F): CA 58.279 58.279 57.859 0.420 RESID 21 (F): CB 36.780 36.780 40.194 -3.414 RESID 21 (F): H 7.983 7.983 8.098 -0.115 RESID 22 (S): N 116.555 116.555 117.705 -1.150 RESID 22 (S): HA 4.541 4.541 4.312 0.229 RESID 22 (S): CA 59.013 59.013 61.799 -2.786 RESID 22 (S): CB 60.225 60.225 62.908 -2.683 RESID 22 (S): H 8.578 8.578 8.144 0.434 RESID 23 (D): N 118.564 118.564 119.955 -1.391 RESID 23 (D): HA 4.581 4.581 4.859 -0.278 RESID 23 (D): CA 52.796 52.796 54.398 -1.603 RESID 23 (D): CB 38.460 38.460 41.108 -2.648 RESID 23 (D): H 7.246 7.246 8.231 -0.985 RESID 24 (M): N 116.378 116.378 117.921 -1.543 RESID 24 (M): HA 4.207 4.207 4.746 -0.539 RESID 24 (M): CA 53.696 53.696 55.274 -1.578 RESID 24 (M): CB 32.101 32.101 33.887 -1.786 RESID 24 (M): H 7.958 7.958 7.995 -0.037 RESID 25 (G): N 107.470 107.470 108.266 -0.796 RESID 25 (G): CA 42.230 42.230 44.935 -2.705 RESID 25 (G): H 7.475 7.475 7.833 -0.358 RESID 26 (E): N 117.869 117.869 121.052 -3.183 RESID 26 (E): HA 4.452 4.452 4.347 0.105 RESID 26 (E): CA 52.851 52.851 54.246 -1.395 RESID 26 (E): CB 27.412 27.412 31.673 -4.261 RESID 26 (E): H 8.397 8.397 7.860 0.537 RESID 27 (I): N 129.460 129.460 122.781 6.679 RESID 27 (I): HA 3.206 3.206 3.373 -0.167 RESID 27 (I): CA 61.133 61.133 62.387 -1.254 RESID 27 (I): CB 36.987 36.987 37.600 -0.613 RESID 27 (I): H 8.980 8.980 8.197 0.783 RESID 28 (A): N 131.875 131.875 130.567 1.308 RESID 28 (A): HA 4.492 4.492 4.207 0.285 RESID 28 (A): CA 50.949 50.949 53.296 -2.347 RESID 28 (A): CB 17.101 17.101 19.531 -2.430 RESID 28 (A): H 9.208 9.208 8.767 0.441 RESID 29 (T): N 112.070 112.070 115.984 -3.914 RESID 29 (T): HA 4.346 4.346 4.419 -0.073 RESID 29 (T): CA 58.963 58.963 62.241 -3.278 RESID 29 (T): CB 69.475 69.475 69.609 -0.133 RESID 29 (T): H 7.803 7.803 7.910 -0.107 RESID 30 (L): N 129.754 129.754 130.101 -0.347 RESID 30 (L): HA 4.878 4.878 4.765 0.113 RESID 30 (L): CA 52.316 52.316 54.143 -1.827 RESID 30 (L): CB 42.195 42.195 42.830 -0.635 RESID 30 (L): H 8.388 8.388 8.720 -0.332 RESID 31 (Y): N 124.642 124.642 126.713 -2.071 RESID 31 (Y): HA 5.108 5.108 4.827 0.281 RESID 31 (Y): CA 52.174 52.174 56.501 -4.327 RESID 31 (Y): CB 38.406 38.406 39.555 -1.149 RESID 31 (Y): H 8.837 8.837 8.804 0.033 RESID 32 (V): N 121.165 121.165 118.940 2.225 RESID 32 (V): HA 4.083 4.083 4.320 -0.237 RESID 32 (V): CA 59.645 59.645 61.037 -1.392 RESID 32 (V): CB 32.016 32.016 34.765 -2.749 RESID 32 (V): H 8.684 8.684 7.971 0.713 RESID 33 (Q): N 126.911 126.911 124.579 2.332 RESID 33 (Q): HA 4.462 4.462 4.274 0.188 RESID 33 (Q): CA 54.266 54.266 56.421 -2.155 RESID 33 (Q): CB 28.717 28.717 29.792 -1.075 RESID 33 (Q): H 9.633 9.633 8.379 1.254 RESID 34 (V): N 117.041 117.041 113.755 3.286 RESID 34 (V): HA 4.313 4.313 4.364 -0.051 RESID 34 (V): CA 59.270 59.270 61.190 -1.920 RESID 34 (V): CB 33.725 33.725 32.150 1.575 RESID 34 (V): H 7.840 7.840 7.239 0.601 RESID 35 (Y): N 128.263 128.263 126.369 1.894 RESID 35 (Y): HA 5.415 5.415 4.451 0.964 RESID 35 (Y): CA 52.594 52.594 57.583 -4.989 RESID 35 (Y): CB 38.583 38.583 38.706 -0.123 RESID 35 (Y): H 8.580 8.580 8.224 0.356 RESID 36 (E): N 129.574 129.574 129.001 0.573 RESID 36 (E): HA 4.403 4.403 4.218 0.185 RESID 36 (E): CA 51.421 51.421 55.310 -3.889 RESID 36 (E): CB 28.035 28.035 28.621 -0.586 RESID 36 (E): H 8.118 8.118 8.870 -0.752 RESID 37 (S): N 121.805 121.805 119.854 1.951 RESID 37 (S): HA 3.754 3.754 3.232 0.522 RESID 37 (S): CA 57.817 57.817 59.925 -2.107 RESID 37 (S): CB 60.041 60.041 63.072 -3.031 RESID 37 (S): H 8.312 8.312 7.669 0.643 RESID 38 (S): N 116.337 116.337 115.016 1.321 RESID 38 (S): HA 4.214 4.214 4.580 -0.366 RESID 38 (S): CA 58.237 58.237 59.279 -1.042 RESID 38 (S): CB 60.243 60.243 63.898 -3.655 RESID 38 (S): H 8.389 8.389 8.116 0.273 RESID 39 (L): N 119.070 119.070 120.425 -1.355 RESID 39 (L): HA 4.414 4.414 4.563 -0.149 RESID 39 (L): CA 51.365 51.365 54.027 -2.662 RESID 39 (L): CB 40.504 40.504 44.057 -3.553 RESID 39 (L): H 6.905 6.905 7.190 -0.285 RESID 40 (E): N 118.837 118.837 119.530 -0.693 RESID 40 (E): HA 3.781 3.781 4.597 -0.816 RESID 40 (E): CA 54.621 54.621 55.611 -0.990 RESID 40 (E): CB 26.307 26.307 29.130 -2.823 RESID 40 (E): H 7.814 7.814 8.487 -0.673 RESID 41 (S): N 110.546 110.546 115.274 -4.728 RESID 41 (S): HA 5.730 5.730 4.689 1.041 RESID 41 (S): CA 52.696 52.696 56.548 -3.852 RESID 41 (S): CB 63.820 63.820 65.892 -2.072 RESID 41 (S): H 7.452 7.452 8.349 -0.897 RESID 42 (L): N 124.649 124.649 124.340 0.309 RESID 42 (L): HA 5.384 5.384 4.765 0.619 RESID 42 (L): CA 51.231 51.231 55.051 -3.820 RESID 42 (L): CB 46.451 46.451 44.960 1.491 RESID 42 (L): H 9.281 9.281 8.137 1.144 RESID 43 (V): N 125.093 125.093 123.437 1.656 RESID 43 (V): HA 4.629 4.629 5.420 -0.791 RESID 43 (V): CA 58.185 58.185 60.296 -2.111 RESID 43 (V): CB 33.136 33.136 35.439 -2.303 RESID 43 (V): H 8.849 8.849 8.390 0.459 RESID 44 (G): N 114.807 114.807 109.151 5.656 RESID 44 (G): CA 43.685 43.685 45.358 -1.673 RESID 44 (G): H 7.156 7.156 8.418 -1.262 RESID 45 (G): N 117.443 117.443 108.344 9.099 RESID 45 (G): CA 43.268 43.268 45.511 -2.243 RESID 45 (G): H 8.582 8.582 7.679 0.903 RESID 46 (V): N 117.075 117.075 114.891 2.184 RESID 46 (V): HA 4.726 4.726 4.971 -0.245 RESID 46 (V): CA 56.843 56.843 59.382 -2.539 RESID 46 (V): CB 33.568 33.568 34.019 -0.451 RESID 46 (V): H 8.875 8.875 8.488 0.387 RESID 47 (I): N 125.899 125.899 124.721 1.178 RESID 47 (I): HA 4.778 4.778 4.322 0.456 RESID 47 (I): CB 37.664 37.664 38.928 -1.264 RESID 47 (I): H 8.765 8.765 8.245 0.520 RESID 48 (F): N 126.624 126.624 127.856 -1.232 RESID 48 (F): HA 4.777 4.777 4.578 0.199 RESID 48 (F): CA 56.162 56.162 57.651 -1.489 RESID 48 (F): CB 38.742 38.742 39.707 -0.965 RESID 48 (F): H 9.269 9.269 8.572 0.697 RESID 49 (E): N 123.550 123.550 121.120 2.430 RESID 49 (E): HA 4.021 4.021 4.119 -0.098 RESID 49 (E): CA 56.574 56.574 59.193 -2.619 RESID 49 (E): CB 26.939 26.939 29.754 -2.815 RESID 49 (E): H 9.331 9.331 8.272 1.059 RESID 50 (D): N 113.383 113.383 118.891 -5.508 RESID 50 (D): HA 4.443 4.443 4.618 -0.175 RESID 50 (D): CA 51.307 51.307 53.256 -1.949 RESID 50 (D): CB 38.062 38.062 40.300 -2.238 RESID 50 (D): H 7.674 7.674 8.266 -0.592 RESID 51 (G): N 107.745 107.745 107.912 -0.167 RESID 51 (G): CA 42.245 42.245 45.366 -3.121 RESID 51 (G): H 7.884 7.884 7.660 0.224 RESID 52 (R): N 120.713 120.713 119.351 1.362 RESID 52 (R): HA 4.292 4.292 4.211 0.081 RESID 52 (R): CA 55.314 55.314 54.127 1.187 RESID 52 (R): CB 29.759 29.759 30.733 -0.974 RESID 52 (R): H 7.880 7.880 7.711 0.169 RESID 53 (H): N 120.216 120.216 125.246 -5.030 RESID 53 (H): HA 5.671 5.671 5.145 0.526 RESID 53 (H): CA 50.579 50.579 54.335 -3.756 RESID 53 (H): CB 29.165 29.165 30.665 -1.500 RESID 53 (H): H 8.961 8.961 8.693 0.268 RESID 54 (Y): N 121.480 121.480 128.274 -6.794 RESID 54 (Y): HA 5.574 5.574 4.817 0.757 RESID 54 (Y): CA 53.397 53.397 55.920 -2.523 RESID 54 (Y): CB 39.788 39.788 40.737 -0.949 RESID 54 (Y): H 9.259 9.259 8.970 0.289 RESID 55 (T): N 113.818 113.818 116.888 -3.070 RESID 55 (T): HA 5.013 5.013 4.313 0.700 RESID 55 (T): CA 57.994 57.994 63.102 -5.108 RESID 55 (T): CB 67.733 67.733 68.764 -1.031 RESID 55 (T): H 9.242 9.242 8.808 0.434 RESID 56 (F): HA 5.987 5.987 4.889 1.098 RESID 56 (F): CA 53.946 53.946 57.914 -3.968 RESID 56 (F): CB 42.416 42.416 41.830 0.586 RESID 57 (V): N 120.407 120.407 128.496 -8.089 RESID 57 (V): HA 4.683 4.683 4.840 -0.157 RESID 57 (V): CA 59.696 59.696 60.259 -0.563 RESID 57 (V): CB 33.227 33.227 35.278 -2.051 RESID 57 (V): H 9.076 9.076 8.588 0.488 RESID 58 (Y): N 131.325 131.325 130.476 0.849 RESID 58 (Y): HA 5.504 5.504 5.296 0.208 RESID 58 (Y): CA 53.883 53.883 54.913 -1.030 RESID 58 (Y): CB 38.558 38.558 40.801 -2.243 RESID 58 (Y): H 9.821 9.821 9.172 0.649 RESID 59 (E): N 123.904 123.904 127.188 -3.284 RESID 59 (E): HA 4.519 4.519 4.588 -0.069 RESID 59 (E): CA 52.718 52.718 54.565 -1.847 RESID 59 (E): CB 29.084 29.084 31.122 -2.038 RESID 59 (E): H 8.182 8.182 8.842 -0.660 RESID 60 (N): N 123.227 123.227 116.790 6.437 RESID 60 (N): HA 4.247 4.247 4.208 0.039 RESID 60 (N): CA 51.876 51.876 55.432 -3.556 RESID 60 (N): CB 34.949 34.949 38.596 -3.647 RESID 60 (N): H 9.566 9.566 8.460 1.106 RESID 61 (E): N 107.647 107.647 112.690 -5.043 RESID 61 (E): HA 3.500 3.500 4.461 -0.961 RESID 61 (E): CA 54.765 54.765 55.844 -1.079 RESID 61 (E): CB 25.167 25.167 31.730 -6.563 RESID 61 (E): H 8.387 8.387 8.415 -0.028 RESID 62 (D): N 119.350 119.350 119.572 -0.222 RESID 62 (D): HA 4.724 4.724 4.941 -0.217 RESID 62 (D): CB 41.251 41.251 44.654 -3.403 RESID 62 (D): H 7.314 7.314 7.685 -0.371 RESID 63 (L): N 123.998 123.998 123.622 0.376 RESID 63 (L): HA 5.037 5.037 5.094 -0.057 RESID 63 (L): CA 51.075 51.075 53.584 -2.510 RESID 63 (L): CB 42.312 42.312 44.194 -1.882 RESID 63 (L): H 8.226 8.226 8.436 -0.210 RESID 64 (V): N 127.167 127.167 125.293 1.874 RESID 64 (V): HA 4.361 4.361 4.121 0.240 RESID 64 (V): CA 58.470 58.470 60.850 -2.380 RESID 64 (V): CB 31.939 31.939 35.731 -3.792 RESID 64 (V): H 8.915 8.915 8.530 0.385 RESID 65 (Y): N 121.421 121.421 119.173 2.248 RESID 65 (Y): HA 5.893 5.893 5.567 0.326 RESID 65 (Y): CA 53.115 53.115 55.900 -2.785 RESID 65 (Y): CB 39.948 39.948 40.457 -0.509 RESID 65 (Y): H 8.207 8.207 7.878 0.329 RESID 66 (E): N 117.842 117.842 119.911 -2.069 RESID 66 (E): HA 4.793 4.793 4.761 0.032 RESID 66 (E): CB 30.949 30.949 32.549 -1.600 RESID 66 (E): H 8.875 8.875 8.806 0.069 RESID 67 (E): N 125.220 125.220 119.997 5.223 RESID 67 (E): HA 4.084 4.084 4.848 -0.764 RESID 67 (E): CA 54.157 54.157 56.505 -2.348 RESID 67 (E): CB 27.697 27.697 32.912 -5.215 RESID 67 (E): H 9.033 9.033 8.527 0.506 RESID 68 (E): N 127.058 127.058 126.980 0.078 RESID 68 (E): HA 4.358 4.358 4.331 0.027 RESID 68 (E): CA 53.193 53.193 56.661 -3.468 RESID 68 (E): CB 28.405 28.405 29.682 -1.277 RESID 68 (E): H 8.546 8.546 8.419 0.127 RESID 69 (V): N 125.782 125.782 126.151 -0.369 RESID 69 (V): HA 4.046 4.046 4.329 -0.283 RESID 69 (V): CA 59.775 59.775 62.118 -2.343 RESID 69 (V): CB 30.174 30.174 33.238 -3.064 RESID 69 (V): H 8.422 8.422 8.523 -0.101 N HA C CA CB H RESID 4 (R): -0.517 ----- ----- ----- ----- -0.116 RESID 5 (K): 2.321 -0.427 ----- -2.251 -3.177 0.086 RESID 6 (L): 4.919 -0.564 ----- -2.036 -2.762 0.005 RESID 7 (M): 4.402 -0.216 ----- -2.465 -2.551 0.345 RESID 8 (K): 4.442 0.148 ----- -2.700 -1.315 0.831 RESID 9 (T): 5.709 -0.318 ----- -1.857 -3.317 0.869 RESID 10 (Q): 0.662 -0.695 ----- -2.213 -3.385 -0.138 RESID 11 (E): 1.687 -0.142 ----- -2.241 -2.841 0.402 RESID 12 (E): 1.005 -0.172 ----- -3.009 -1.838 -0.038 RESID 13 (L): -0.456 -0.484 ----- -3.161 -0.763 0.271 RESID 14 (T): -0.694 -0.813 ----- -2.437 -2.958 -0.009 RESID 15 (E): -1.399 -0.220 ----- -2.917 -2.893 -0.781 RESID 16 (I): -1.181 0.001 ----- -3.651 -1.837 -1.543 RESID 17 (V): 0.817 -0.735 ----- -1.802 -3.308 0.068 RESID 18 (R): 1.288 -0.481 ----- -2.049 -2.773 0.268 RESID 19 (D): 0.469 -0.218 ----- -2.920 -3.217 -0.117 RESID 20 (H): -0.337 -0.339 ----- -2.476 -4.160 -0.944 RESID 21 (F): -2.429 -0.321 ----- 0.420 -3.414 -0.115 RESID 22 (S): -1.150 0.229 ----- -2.786 -2.683 0.434 RESID 23 (D): -1.391 -0.278 ----- -1.603 -2.648 -0.985 RESID 24 (M): -1.543 -0.539 ----- -1.578 -1.786 -0.037 RESID 25 (G): -0.796 ----- ----- -2.705 ----- -0.358 RESID 26 (E): -3.183 0.105 ----- -1.395 -4.261 0.537 RESID 27 (I): 6.679 -0.167 ----- -1.254 -0.613 0.783 RESID 28 (A): 1.308 0.285 ----- -2.347 -2.430 0.441 RESID 29 (T): -3.914 -0.073 ----- -3.278 -0.133 -0.107 RESID 30 (L): -0.347 0.113 ----- -1.827 -0.635 -0.332 RESID 31 (Y): -2.071 0.281 ----- -4.327 -1.149 0.033 RESID 32 (V): 2.225 -0.237 ----- -1.392 -2.749 0.713 RESID 33 (Q): 2.332 0.188 ----- -2.155 -1.075 1.254 RESID 34 (V): 3.286 -0.051 ----- -1.920 1.575 0.601 RESID 35 (Y): 1.894 0.964 ----- -4.989 -0.123 0.356 RESID 36 (E): 0.573 0.185 ----- -3.889 -0.586 -0.752 RESID 37 (S): 1.951 0.522 ----- -2.107 -3.031 0.643 RESID 38 (S): 1.321 -0.366 ----- -1.042 -3.655 0.273 RESID 39 (L): -1.355 -0.149 ----- -2.662 -3.553 -0.285 RESID 40 (E): -0.693 -0.816 ----- -0.990 -2.823 -0.673 RESID 41 (S): -4.728 1.041 ----- -3.852 -2.072 -0.897 RESID 42 (L): 0.309 0.619 ----- -3.820 1.491 1.144 RESID 43 (V): 1.656 -0.791 ----- -2.111 -2.303 0.459 RESID 44 (G): 5.656 ----- ----- -1.673 ----- -1.262 RESID 45 (G): 9.099 ----- ----- -2.243 ----- 0.903 RESID 46 (V): 2.184 -0.245 ----- -2.539 -0.451 0.387 RESID 47 (I): 1.178 0.456 ----- ----- -1.264 0.520 RESID 48 (F): -1.232 0.199 ----- -1.489 -0.965 0.697 RESID 49 (E): 2.430 -0.098 ----- -2.619 -2.815 1.059 RESID 50 (D): -5.508 -0.175 ----- -1.949 -2.238 -0.592 RESID 51 (G): -0.167 ----- ----- -3.121 ----- 0.224 RESID 52 (R): 1.362 0.081 ----- 1.187 -0.974 0.169 RESID 53 (H): -5.030 0.526 ----- -3.756 -1.500 0.268 RESID 54 (Y): -6.794 0.757 ----- -2.523 -0.949 0.289 RESID 55 (T): -3.070 0.700 ----- -5.108 -1.031 0.434 RESID 56 (F): ----- 1.098 ----- -3.968 0.586 ----- RESID 57 (V): -8.089 -0.157 ----- -0.563 -2.051 0.488 RESID 58 (Y): 0.849 0.208 ----- -1.030 -2.243 0.649 RESID 59 (E): -3.284 -0.069 ----- -1.847 -2.038 -0.660 RESID 60 (N): 6.437 0.039 ----- -3.556 -3.647 1.106 RESID 61 (E): -5.043 -0.961 ----- -1.079 -6.563 -0.028 RESID 62 (D): -0.222 -0.217 ----- ----- -3.403 -0.371 RESID 63 (L): 0.376 -0.057 ----- -2.510 -1.882 -0.210 RESID 64 (V): 1.874 0.240 ----- -2.380 -3.792 0.385 RESID 65 (Y): 2.248 0.326 ----- -2.785 -0.509 0.329 RESID 66 (E): -2.069 0.032 ----- ----- -1.600 0.069 RESID 67 (E): 5.223 -0.764 ----- -2.348 -5.215 0.506 RESID 68 (E): 0.078 0.027 ----- -3.468 -1.277 0.127 RESID 69 (V): -0.369 -0.283 ----- -2.343 -3.064 -0.101 DATA CS_STAT_INFO N RMS: 3.222 ppm Count: 66 Average Difference: -0.330 +/- 3.230 ppm DATA CS_STAT_INFO HA RMS: 0.459 ppm Count: 61 Average Difference: 0.054 +/- 0.459 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: 2.624 ppm Count: 62 Average Difference: 2.379 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 2.594 ppm Count: 61 Average Difference: 2.142 +/- 1.476 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 66 Average Difference: -0.123 +/- 0.583 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.996 120.996 119.464 1.532 RESID 3 (D): H 8.416 8.416 8.202 0.214 RESID 4 (R): N 120.957 120.957 120.664 0.293 RESID 4 (R): H 8.187 8.187 8.276 -0.089 RESID 5 (K): N 122.746 122.746 123.424 -0.678 RESID 5 (K): HA 4.209 4.209 4.481 -0.272 RESID 5 (K): CA 53.562 53.562 56.380 -2.818 RESID 5 (K): CB 30.595 30.595 33.681 -3.087 RESID 5 (K): H 8.223 8.223 8.450 -0.227 RESID 6 (L): N 124.432 124.432 125.419 -0.987 RESID 6 (L): HA 4.345 4.345 4.675 -0.330 RESID 6 (L): CA 52.051 52.051 54.204 -2.153 RESID 6 (L): CB 39.833 39.833 42.159 -2.326 RESID 6 (L): H 8.258 8.258 8.312 -0.054 RESID 7 (M): N 122.420 122.420 121.742 0.678 RESID 7 (M): HA 4.529 4.529 4.596 -0.067 RESID 7 (M): CA 52.288 52.288 54.199 -1.911 RESID 7 (M): CB 30.827 30.827 33.171 -2.344 RESID 7 (M): H 8.284 8.284 8.433 -0.149 RESID 8 (K): N 124.204 124.204 120.331 3.873 RESID 8 (K): HA 4.461 4.461 4.296 0.165 RESID 8 (K): CA 53.986 53.986 56.569 -2.583 RESID 8 (K): CB 31.771 31.771 33.104 -1.333 RESID 8 (K): H 9.420 9.420 8.458 0.962 RESID 9 (T): N 113.488 113.488 109.224 4.264 RESID 9 (T): HA 4.366 4.366 4.689 -0.323 RESID 9 (T): CA 57.964 57.964 60.186 -2.222 RESID 9 (T): CB 68.912 68.912 71.872 -2.960 RESID 9 (T): H 8.817 8.817 7.990 0.827 RESID 10 (Q): N 121.509 121.509 121.348 0.161 RESID 10 (Q): HA 3.012 3.012 3.696 -0.684 RESID 10 (Q): CA 57.666 57.666 59.874 -2.208 RESID 10 (Q): CB 24.850 24.850 27.933 -3.083 RESID 10 (Q): H 8.586 8.586 8.714 -0.128 RESID 11 (E): N 121.406 121.406 119.753 1.653 RESID 11 (E): HA 3.801 3.801 4.007 -0.206 RESID 11 (E): CA 57.739 57.739 59.661 -1.923 RESID 11 (E): CB 26.332 26.332 28.958 -2.626 RESID 11 (E): H 8.998 8.998 8.535 0.463 RESID 12 (E): N 120.601 120.601 119.737 0.864 RESID 12 (E): HA 3.864 3.864 4.069 -0.205 RESID 12 (E): CA 56.542 56.542 59.604 -3.062 RESID 12 (E): CB 27.796 27.796 29.645 -1.849 RESID 12 (E): H 7.688 7.688 7.846 -0.158 RESID 13 (L): N 117.867 117.867 119.400 -1.533 RESID 13 (L): HA 3.755 3.755 4.210 -0.455 RESID 13 (L): CA 54.855 54.855 57.756 -2.901 RESID 13 (L): CB 40.140 40.140 41.618 -1.478 RESID 13 (L): H 8.172 8.172 8.099 0.073 RESID 14 (T): N 115.136 115.136 116.255 -1.119 RESID 14 (T): HA 3.256 3.256 4.042 -0.786 RESID 14 (T): CA 64.768 64.768 67.382 -2.614 RESID 14 (T): CB 65.545 65.545 68.777 -3.232 RESID 14 (T): H 8.166 8.166 8.255 -0.089 RESID 15 (E): N 120.674 120.674 121.510 -0.836 RESID 15 (E): HA 3.857 3.857 4.073 -0.216 RESID 15 (E): CA 56.467 56.467 59.565 -3.098 RESID 15 (E): CB 26.370 26.370 29.296 -2.926 RESID 15 (E): H 7.504 7.504 8.355 -0.851 RESID 16 (I): N 119.946 119.946 120.087 -0.141 RESID 16 (I): HA 3.602 3.602 3.698 -0.096 RESID 16 (I): CA 62.428 62.428 65.750 -3.322 RESID 16 (I): CB 35.913 35.913 37.633 -1.720 RESID 16 (I): H 7.162 7.162 8.489 -1.327 RESID 17 (V): N 120.087 120.087 117.951 2.136 RESID 17 (V): HA 3.001 3.001 3.856 -0.855 RESID 17 (V): CA 64.706 64.706 65.736 -1.030 RESID 17 (V): CB 28.391 28.391 31.260 -2.869 RESID 17 (V): H 7.539 7.539 7.494 0.045 RESID 18 (R): N 121.099 121.099 120.151 0.948 RESID 18 (R): HA 3.438 3.438 4.210 -0.772 RESID 18 (R): CA 57.834 57.834 59.743 -1.909 RESID 18 (R): CB 27.388 27.388 30.492 -3.104 RESID 18 (R): H 8.708 8.708 8.149 0.559 RESID 19 (D): N 118.955 118.955 118.651 0.304 RESID 19 (D): HA 4.215 4.215 4.497 -0.282 RESID 19 (D): CA 54.604 54.604 57.231 -2.627 RESID 19 (D): CB 37.705 37.705 40.936 -3.231 RESID 19 (D): H 8.286 8.286 8.578 -0.292 RESID 20 (H): N 116.419 116.419 117.346 -0.927 RESID 20 (H): HA 4.147 4.147 4.327 -0.180 RESID 20 (H): CA 56.243 56.243 58.556 -2.313 RESID 20 (H): CB 26.196 26.196 30.310 -4.114 RESID 20 (H): H 7.532 7.532 8.003 -0.471 RESID 21 (F): N 116.347 116.347 118.754 -2.407 RESID 21 (F): HA 4.463 4.463 4.724 -0.261 RESID 21 (F): CA 58.279 58.279 58.681 -0.402 RESID 21 (F): CB 36.780 36.780 39.886 -3.106 RESID 21 (F): H 7.983 7.983 8.116 -0.133 RESID 22 (S): N 116.555 116.555 115.920 0.635 RESID 22 (S): HA 4.541 4.541 4.314 0.227 RESID 22 (S): CA 59.013 59.013 60.413 -1.400 RESID 22 (S): CB 60.225 60.225 63.099 -2.874 RESID 22 (S): H 8.578 8.578 8.331 0.247 RESID 23 (D): N 118.564 118.564 119.608 -1.044 RESID 23 (D): HA 4.581 4.581 4.807 -0.226 RESID 23 (D): CA 52.796 52.796 54.570 -1.774 RESID 23 (D): CB 38.460 38.460 41.143 -2.683 RESID 23 (D): H 7.246 7.246 8.461 -1.215 RESID 24 (M): N 116.378 116.378 118.534 -2.156 RESID 24 (M): HA 4.207 4.207 4.757 -0.550 RESID 24 (M): CA 53.696 53.696 55.386 -1.690 RESID 24 (M): CB 32.101 32.101 33.877 -1.776 RESID 24 (M): H 7.958 7.958 7.960 -0.002 RESID 25 (G): N 107.470 107.470 107.529 -0.059 RESID 25 (G): CA 42.230 42.230 44.305 -2.075 RESID 25 (G): H 7.475 7.475 7.800 -0.325 RESID 26 (E): N 117.869 117.869 119.548 -1.679 RESID 26 (E): HA 4.452 4.452 4.421 0.031 RESID 26 (E): CA 52.851 52.851 54.710 -1.859 RESID 26 (E): CB 27.412 27.412 31.818 -4.406 RESID 26 (E): H 8.397 8.397 7.991 0.406 RESID 27 (I): N 129.460 129.460 122.573 6.887 RESID 27 (I): HA 3.206 3.206 3.611 -0.405 RESID 27 (I): CA 61.133 61.133 60.969 0.164 RESID 27 (I): CB 36.987 36.987 38.135 -1.147 RESID 27 (I): H 8.980 8.980 8.291 0.689 RESID 28 (A): N 131.875 131.875 131.255 0.620 RESID 28 (A): HA 4.492 4.492 4.389 0.103 RESID 28 (A): CA 50.949 50.949 54.040 -3.091 RESID 28 (A): CB 17.101 17.101 19.927 -2.826 RESID 28 (A): H 9.208 9.208 8.781 0.427 RESID 29 (T): N 112.070 112.070 115.022 -2.952 RESID 29 (T): HA 4.346 4.346 4.525 -0.179 RESID 29 (T): CA 58.963 58.963 61.739 -2.776 RESID 29 (T): CB 69.475 69.475 69.749 -0.274 RESID 29 (T): H 7.803 7.803 8.086 -0.283 RESID 30 (L): N 129.754 129.754 129.717 0.037 RESID 30 (L): HA 4.878 4.878 4.396 0.482 RESID 30 (L): CA 52.316 52.316 55.364 -3.048 RESID 30 (L): CB 42.195 42.195 43.095 -0.900 RESID 30 (L): H 8.388 8.388 8.750 -0.362 RESID 31 (Y): N 124.642 124.642 124.156 0.486 RESID 31 (Y): HA 5.108 5.108 4.905 0.203 RESID 31 (Y): CA 52.174 52.174 55.603 -3.429 RESID 31 (Y): CB 38.406 38.406 39.982 -1.576 RESID 31 (Y): H 8.837 8.837 8.344 0.493 RESID 32 (V): N 121.165 121.165 119.266 1.899 RESID 32 (V): HA 4.083 4.083 4.359 -0.276 RESID 32 (V): CA 59.645 59.645 59.633 0.012 RESID 32 (V): CB 32.016 32.016 33.874 -1.858 RESID 32 (V): H 8.684 8.684 8.317 0.367 RESID 33 (Q): N 126.911 126.911 128.055 -1.144 RESID 33 (Q): HA 4.462 4.462 4.294 0.168 RESID 33 (Q): CA 54.266 54.266 56.285 -2.019 RESID 33 (Q): CB 28.717 28.717 30.452 -1.735 RESID 33 (Q): H 9.633 9.633 8.395 1.238 RESID 34 (V): N 117.041 117.041 118.372 -1.331 RESID 34 (V): HA 4.313 4.313 4.300 0.013 RESID 34 (V): CA 59.270 59.270 61.605 -2.334 RESID 34 (V): CB 33.725 33.725 34.083 -0.358 RESID 34 (V): H 7.840 7.840 7.508 0.332 RESID 35 (Y): N 128.263 128.263 129.972 -1.709 RESID 35 (Y): HA 5.415 5.415 4.823 0.592 RESID 35 (Y): CA 52.594 52.594 56.187 -3.592 RESID 35 (Y): CB 38.583 38.583 39.102 -0.519 RESID 35 (Y): H 8.580 8.580 8.744 -0.164 RESID 36 (E): N 129.574 129.574 128.527 1.047 RESID 36 (E): HA 4.403 4.403 4.194 0.209 RESID 36 (E): CA 51.421 51.421 54.937 -3.516 RESID 36 (E): CB 28.035 28.035 28.438 -0.403 RESID 36 (E): H 8.118 8.118 8.134 -0.016 RESID 37 (S): N 121.805 121.805 120.975 0.830 RESID 37 (S): HA 3.754 3.754 4.074 -0.320 RESID 37 (S): CA 57.817 57.817 60.593 -2.776 RESID 37 (S): CB 60.041 60.041 63.214 -3.173 RESID 37 (S): H 8.312 8.312 8.046 0.266 RESID 38 (S): N 116.337 116.337 115.108 1.229 RESID 38 (S): HA 4.214 4.214 4.527 -0.313 RESID 38 (S): CA 58.237 58.237 58.631 -0.394 RESID 38 (S): CB 60.243 60.243 63.501 -3.258 RESID 38 (S): H 8.389 8.389 8.067 0.322 RESID 39 (L): N 119.070 119.070 120.232 -1.162 RESID 39 (L): HA 4.414 4.414 4.537 -0.123 RESID 39 (L): CA 51.365 51.365 53.930 -2.565 RESID 39 (L): CB 40.504 40.504 43.845 -3.341 RESID 39 (L): H 6.905 6.905 7.412 -0.507 RESID 40 (E): N 118.837 118.837 119.692 -0.855 RESID 40 (E): HA 3.781 3.781 4.631 -0.850 RESID 40 (E): CA 54.621 54.621 55.832 -1.211 RESID 40 (E): CB 26.307 26.307 29.791 -3.483 RESID 40 (E): H 7.814 7.814 8.620 -0.806 RESID 41 (S): N 110.546 110.546 116.354 -5.808 RESID 41 (S): HA 5.730 5.730 5.034 0.696 RESID 41 (S): CA 52.696 52.696 56.872 -4.176 RESID 41 (S): CB 63.820 63.820 65.765 -1.945 RESID 41 (S): H 7.452 7.452 8.046 -0.594 RESID 42 (L): N 124.649 124.649 126.096 -1.447 RESID 42 (L): HA 5.384 5.384 4.869 0.515 RESID 42 (L): CA 51.231 51.231 54.451 -3.220 RESID 42 (L): CB 46.451 46.451 45.581 0.870 RESID 42 (L): H 9.281 9.281 8.366 0.915 RESID 43 (V): N 125.093 125.093 122.526 2.567 RESID 43 (V): HA 4.629 4.629 5.032 -0.403 RESID 43 (V): CA 58.185 58.185 60.076 -1.891 RESID 43 (V): CB 33.136 33.136 35.250 -2.114 RESID 43 (V): H 8.849 8.849 7.935 0.914 RESID 44 (G): N 114.807 114.807 108.944 5.863 RESID 44 (G): CA 43.685 43.685 45.628 -1.943 RESID 44 (G): H 7.156 7.156 8.395 -1.239 RESID 45 (G): N 117.443 117.443 108.556 8.887 RESID 45 (G): CA 43.268 43.268 45.325 -2.057 RESID 45 (G): H 8.582 8.582 7.714 0.868 RESID 46 (V): N 117.075 117.075 120.125 -3.050 RESID 46 (V): HA 4.726 4.726 4.861 -0.135 RESID 46 (V): CA 56.843 56.843 60.303 -3.460 RESID 46 (V): CB 33.568 33.568 34.802 -1.234 RESID 46 (V): H 8.875 8.875 8.237 0.638 RESID 47 (I): N 125.899 125.899 130.086 -4.187 RESID 47 (I): HA 4.778 4.778 4.005 0.773 RESID 47 (I): CB 37.664 37.664 37.632 0.032 RESID 47 (I): H 8.765 8.765 8.799 -0.034 RESID 48 (F): N 126.624 126.624 128.011 -1.387 RESID 48 (F): HA 4.777 4.777 4.657 0.120 RESID 48 (F): CA 56.162 56.162 56.224 -0.062 RESID 48 (F): CB 38.742 38.742 40.054 -1.312 RESID 48 (F): H 9.269 9.269 8.020 1.249 RESID 49 (E): N 123.550 123.550 122.588 0.962 RESID 49 (E): HA 4.021 4.021 3.993 0.028 RESID 49 (E): CA 56.574 56.574 59.671 -3.097 RESID 49 (E): CB 26.939 26.939 29.579 -2.640 RESID 49 (E): H 9.331 9.331 8.302 1.029 RESID 50 (D): N 113.383 113.383 116.926 -3.543 RESID 50 (D): HA 4.443 4.443 4.723 -0.280 RESID 50 (D): CA 51.307 51.307 53.741 -2.434 RESID 50 (D): CB 38.062 38.062 40.995 -2.933 RESID 50 (D): H 7.674 7.674 8.294 -0.620 RESID 51 (G): N 107.745 107.745 108.229 -0.484 RESID 51 (G): CA 42.245 42.245 45.992 -3.747 RESID 51 (G): H 7.884 7.884 7.881 0.003 RESID 52 (R): N 120.713 120.713 119.283 1.430 RESID 52 (R): HA 4.292 4.292 4.377 -0.085 RESID 52 (R): CA 55.314 55.314 54.590 0.724 RESID 52 (R): CB 29.759 29.759 29.050 0.709 RESID 52 (R): H 7.880 7.880 8.125 -0.245 RESID 53 (H): N 120.216 120.216 124.916 -4.700 RESID 53 (H): HA 5.671 5.671 5.000 0.671 RESID 53 (H): CA 50.579 50.579 54.983 -4.404 RESID 53 (H): CB 29.165 29.165 31.109 -1.944 RESID 53 (H): H 8.961 8.961 7.998 0.963 RESID 54 (Y): N 121.480 121.480 126.471 -4.991 RESID 54 (Y): HA 5.574 5.574 5.153 0.421 RESID 54 (Y): CA 53.397 53.397 56.454 -3.057 RESID 54 (Y): CB 39.788 39.788 42.649 -2.861 RESID 54 (Y): H 9.259 9.259 8.448 0.811 RESID 55 (T): N 113.818 113.818 118.009 -4.191 RESID 55 (T): HA 5.013 5.013 4.604 0.409 RESID 55 (T): CA 57.994 57.994 62.102 -4.108 RESID 55 (T): CB 67.733 67.733 68.031 -0.298 RESID 55 (T): H 9.242 9.242 8.755 0.487 RESID 56 (F): HA 5.987 5.987 5.119 0.868 RESID 56 (F): CA 53.946 53.946 57.898 -3.952 RESID 56 (F): CB 42.416 42.416 40.199 2.217 RESID 57 (V): N 120.407 120.407 125.426 -5.019 RESID 57 (V): HA 4.683 4.683 4.464 0.219 RESID 57 (V): CA 59.696 59.696 60.523 -0.827 RESID 57 (V): CB 33.227 33.227 34.590 -1.363 RESID 57 (V): H 9.076 9.076 8.284 0.792 RESID 58 (Y): N 131.325 131.325 130.501 0.824 RESID 58 (Y): HA 5.504 5.504 5.218 0.286 RESID 58 (Y): CA 53.883 53.883 54.819 -0.936 RESID 58 (Y): CB 38.558 38.558 40.317 -1.759 RESID 58 (Y): H 9.821 9.821 8.842 0.979 RESID 59 (E): N 123.904 123.904 129.303 -5.399 RESID 59 (E): HA 4.519 4.519 4.577 -0.058 RESID 59 (E): CA 52.718 52.718 53.564 -0.846 RESID 59 (E): CB 29.084 29.084 31.934 -2.850 RESID 59 (E): H 8.182 8.182 8.275 -0.093 RESID 60 (N): N 123.227 123.227 125.546 -2.319 RESID 60 (N): HA 4.247 4.247 3.976 0.271 RESID 60 (N): CA 51.876 51.876 56.159 -4.283 RESID 60 (N): CB 34.949 34.949 37.669 -2.720 RESID 60 (N): H 9.566 9.566 8.392 1.174 RESID 61 (E): N 107.647 107.647 116.141 -8.494 RESID 61 (E): HA 3.500 3.500 4.649 -1.149 RESID 61 (E): CA 54.765 54.765 55.881 -1.116 RESID 61 (E): CB 25.167 25.167 31.768 -6.601 RESID 61 (E): H 8.387 8.387 7.950 0.437 RESID 62 (D): N 119.350 119.350 122.492 -3.142 RESID 62 (D): HA 4.724 4.724 4.776 -0.052 RESID 62 (D): CB 41.251 41.251 41.945 -0.694 RESID 62 (D): H 7.314 7.314 8.301 -0.987 RESID 63 (L): N 123.998 123.998 127.152 -3.154 RESID 63 (L): HA 5.037 5.037 5.248 -0.211 RESID 63 (L): CA 51.075 51.075 53.619 -2.544 RESID 63 (L): CB 42.312 42.312 43.882 -1.570 RESID 63 (L): H 8.226 8.226 8.413 -0.187 RESID 64 (V): N 127.167 127.167 127.030 0.137 RESID 64 (V): HA 4.361 4.361 4.056 0.305 RESID 64 (V): CA 58.470 58.470 60.513 -2.042 RESID 64 (V): CB 31.939 31.939 35.647 -3.708 RESID 64 (V): H 8.915 8.915 8.451 0.464 RESID 65 (Y): N 121.421 121.421 118.798 2.623 RESID 65 (Y): HA 5.893 5.893 5.599 0.294 RESID 65 (Y): CA 53.115 53.115 55.498 -2.383 RESID 65 (Y): CB 39.948 39.948 41.248 -1.300 RESID 65 (Y): H 8.207 8.207 8.037 0.170 RESID 66 (E): N 117.842 117.842 117.908 -0.066 RESID 66 (E): HA 4.793 4.793 4.661 0.132 RESID 66 (E): CB 30.949 30.949 32.215 -1.266 RESID 66 (E): H 8.875 8.875 8.664 0.211 RESID 67 (E): N 125.220 125.220 120.951 4.269 RESID 67 (E): HA 4.084 4.084 3.930 0.154 RESID 67 (E): CA 54.157 54.157 54.479 -0.322 RESID 67 (E): CB 27.697 27.697 31.465 -3.768 RESID 67 (E): H 9.033 9.033 8.547 0.486 RESID 68 (E): N 127.058 127.058 126.889 0.169 RESID 68 (E): HA 4.358 4.358 4.146 0.212 RESID 68 (E): CA 53.193 53.193 56.936 -3.743 RESID 68 (E): CB 28.405 28.405 30.163 -1.758 RESID 68 (E): H 8.546 8.546 7.931 0.615 RESID 69 (V): N 125.782 125.782 125.469 0.313 RESID 69 (V): HA 4.046 4.046 4.280 -0.234 RESID 69 (V): CA 59.775 59.775 62.365 -2.590 RESID 69 (V): CB 30.174 30.174 31.813 -1.639 RESID 69 (V): H 8.422 8.422 8.469 -0.047 N HA C CA CB H RESID 4 (R): 0.293 ----- ----- ----- ----- -0.089 RESID 5 (K): -0.678 -0.272 ----- -2.818 -3.087 -0.227 RESID 6 (L): -0.987 -0.330 ----- -2.153 -2.326 -0.054 RESID 7 (M): 0.678 -0.067 ----- -1.911 -2.344 -0.149 RESID 8 (K): 3.873 0.165 ----- -2.583 -1.333 0.962 RESID 9 (T): 4.264 -0.323 ----- -2.222 -2.960 0.827 RESID 10 (Q): 0.161 -0.684 ----- -2.208 -3.083 -0.128 RESID 11 (E): 1.653 -0.206 ----- -1.923 -2.626 0.463 RESID 12 (E): 0.864 -0.205 ----- -3.062 -1.849 -0.158 RESID 13 (L): -1.533 -0.455 ----- -2.901 -1.478 0.073 RESID 14 (T): -1.119 -0.786 ----- -2.614 -3.232 -0.089 RESID 15 (E): -0.836 -0.216 ----- -3.098 -2.926 -0.851 RESID 16 (I): -0.141 -0.096 ----- -3.322 -1.720 -1.327 RESID 17 (V): 2.136 -0.855 ----- -1.030 -2.869 0.045 RESID 18 (R): 0.948 -0.772 ----- -1.909 -3.104 0.559 RESID 19 (D): 0.304 -0.282 ----- -2.627 -3.231 -0.292 RESID 20 (H): -0.927 -0.180 ----- -2.313 -4.114 -0.471 RESID 21 (F): -2.407 -0.261 ----- -0.402 -3.106 -0.133 RESID 22 (S): 0.635 0.227 ----- -1.400 -2.874 0.247 RESID 23 (D): -1.044 -0.226 ----- -1.774 -2.683 -1.215 RESID 24 (M): -2.156 -0.550 ----- -1.690 -1.776 -0.002 RESID 25 (G): -0.059 ----- ----- -2.075 ----- -0.325 RESID 26 (E): -1.679 0.031 ----- -1.859 -4.406 0.406 RESID 27 (I): 6.887 -0.405 ----- 0.164 -1.147 0.689 RESID 28 (A): 0.620 0.103 ----- -3.091 -2.826 0.427 RESID 29 (T): -2.952 -0.179 ----- -2.776 -0.274 -0.283 RESID 30 (L): 0.037 0.482 ----- -3.048 -0.900 -0.362 RESID 31 (Y): 0.486 0.203 ----- -3.429 -1.576 0.493 RESID 32 (V): 1.899 -0.276 ----- 0.012 -1.858 0.367 RESID 33 (Q): -1.144 0.168 ----- -2.019 -1.735 1.238 RESID 34 (V): -1.331 0.013 ----- -2.334 -0.358 0.332 RESID 35 (Y): -1.709 0.592 ----- -3.592 -0.519 -0.164 RESID 36 (E): 1.047 0.209 ----- -3.516 -0.403 -0.016 RESID 37 (S): 0.830 -0.320 ----- -2.776 -3.173 0.266 RESID 38 (S): 1.229 -0.313 ----- -0.394 -3.258 0.322 RESID 39 (L): -1.162 -0.123 ----- -2.565 -3.341 -0.507 RESID 40 (E): -0.855 -0.850 ----- -1.211 -3.483 -0.806 RESID 41 (S): -5.808 0.696 ----- -4.176 -1.945 -0.594 RESID 42 (L): -1.447 0.515 ----- -3.220 0.870 0.915 RESID 43 (V): 2.567 -0.403 ----- -1.891 -2.114 0.914 RESID 44 (G): 5.863 ----- ----- -1.943 ----- -1.239 RESID 45 (G): 8.887 ----- ----- -2.057 ----- 0.868 RESID 46 (V): -3.050 -0.135 ----- -3.460 -1.234 0.638 RESID 47 (I): -4.187 0.773 ----- ----- 0.032 -0.034 RESID 48 (F): -1.387 0.120 ----- -0.062 -1.312 1.249 RESID 49 (E): 0.962 0.028 ----- -3.097 -2.640 1.029 RESID 50 (D): -3.543 -0.280 ----- -2.434 -2.933 -0.620 RESID 51 (G): -0.484 ----- ----- -3.747 ----- 0.003 RESID 52 (R): 1.430 -0.085 ----- 0.724 0.709 -0.245 RESID 53 (H): -4.700 0.671 ----- -4.404 -1.944 0.963 RESID 54 (Y): -4.991 0.421 ----- -3.057 -2.861 0.811 RESID 55 (T): -4.191 0.409 ----- -4.108 -0.298 0.487 RESID 56 (F): ----- 0.868 ----- -3.952 2.217 ----- RESID 57 (V): -5.019 0.219 ----- -0.827 -1.363 0.792 RESID 58 (Y): 0.824 0.286 ----- -0.936 -1.759 0.979 RESID 59 (E): -5.399 -0.058 ----- -0.846 -2.850 -0.093 RESID 60 (N): -2.319 0.271 ----- -4.283 -2.720 1.174 RESID 61 (E): -8.494 -1.149 ----- -1.116 -6.601 0.437 RESID 62 (D): -3.142 -0.052 ----- ----- -0.694 -0.987 RESID 63 (L): -3.154 -0.211 ----- -2.544 -1.570 -0.187 RESID 64 (V): 0.137 0.305 ----- -2.042 -3.708 0.464 RESID 65 (Y): 2.623 0.294 ----- -2.383 -1.300 0.170 RESID 66 (E): -0.066 0.132 ----- ----- -1.266 0.211 RESID 67 (E): 4.269 0.154 ----- -0.322 -3.768 0.486 RESID 68 (E): 0.169 0.212 ----- -3.743 -1.758 0.615 RESID 69 (V): 0.313 -0.234 ----- -2.590 -1.639 -0.047 DATA CS_STAT_INFO N RMS: 2.966 ppm Count: 66 Average Difference: 0.389 +/- 2.963 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 61 Average Difference: 0.054 +/- 0.418 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: 2.557 ppm Count: 62 Average Difference: 2.274 +/- 1.178 ppm DATA CS_STAT_INFO CB RMS: 2.499 ppm Count: 61 Average Difference: 2.073 +/- 1.407 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 66 Average Difference: -0.143 +/- 0.611 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.996 120.996 121.029 -0.033 RESID 3 (D): H 8.416 8.416 7.874 0.542 RESID 4 (R): N 120.957 120.957 123.275 -2.318 RESID 4 (R): H 8.187 8.187 8.369 -0.182 RESID 5 (K): N 122.746 122.746 123.306 -0.560 RESID 5 (K): HA 4.209 4.209 4.780 -0.571 RESID 5 (K): CA 53.562 53.562 55.965 -2.403 RESID 5 (K): CB 30.595 30.595 34.713 -4.118 RESID 5 (K): H 8.223 8.223 8.524 -0.301 RESID 6 (L): N 124.432 124.432 124.421 0.011 RESID 6 (L): HA 4.345 4.345 4.633 -0.288 RESID 6 (L): CA 52.051 52.051 53.896 -1.845 RESID 6 (L): CB 39.833 39.833 43.777 -3.944 RESID 6 (L): H 8.258 8.258 8.552 -0.294 RESID 7 (M): N 122.420 122.420 119.012 3.408 RESID 7 (M): HA 4.529 4.529 4.669 -0.140 RESID 7 (M): CA 52.288 52.288 55.649 -3.361 RESID 7 (M): CB 30.827 30.827 32.995 -2.168 RESID 7 (M): H 8.284 8.284 8.287 -0.003 RESID 8 (K): N 124.204 124.204 119.293 4.911 RESID 8 (K): HA 4.461 4.461 4.429 0.032 RESID 8 (K): CA 53.986 53.986 56.365 -2.379 RESID 8 (K): CB 31.771 31.771 33.161 -1.390 RESID 8 (K): H 9.420 9.420 8.426 0.994 RESID 9 (T): N 113.488 113.488 108.642 4.846 RESID 9 (T): HA 4.366 4.366 4.751 -0.385 RESID 9 (T): CA 57.964 57.964 60.013 -2.049 RESID 9 (T): CB 68.912 68.912 72.060 -3.148 RESID 9 (T): H 8.817 8.817 7.886 0.931 RESID 10 (Q): N 121.509 121.509 121.284 0.225 RESID 10 (Q): HA 3.012 3.012 3.939 -0.927 RESID 10 (Q): CA 57.666 57.666 60.337 -2.671 RESID 10 (Q): CB 24.850 24.850 28.236 -3.386 RESID 10 (Q): H 8.586 8.586 8.858 -0.272 RESID 11 (E): N 121.406 121.406 119.538 1.868 RESID 11 (E): HA 3.801 3.801 4.014 -0.213 RESID 11 (E): CA 57.739 57.739 59.778 -2.039 RESID 11 (E): CB 26.332 26.332 29.044 -2.712 RESID 11 (E): H 8.998 8.998 8.661 0.337 RESID 12 (E): N 120.601 120.601 120.001 0.600 RESID 12 (E): HA 3.864 3.864 4.001 -0.137 RESID 12 (E): CA 56.542 56.542 59.295 -2.753 RESID 12 (E): CB 27.796 27.796 29.618 -1.822 RESID 12 (E): H 7.688 7.688 7.686 0.002 RESID 13 (L): N 117.867 117.867 119.250 -1.383 RESID 13 (L): HA 3.755 3.755 4.135 -0.380 RESID 13 (L): CA 54.855 54.855 58.081 -3.226 RESID 13 (L): CB 40.140 40.140 41.265 -1.125 RESID 13 (L): H 8.172 8.172 8.599 -0.427 RESID 14 (T): N 115.136 115.136 116.275 -1.139 RESID 14 (T): HA 3.256 3.256 3.963 -0.707 RESID 14 (T): CA 64.768 64.768 67.338 -2.570 RESID 14 (T): CB 65.545 65.545 68.604 -3.059 RESID 14 (T): H 8.166 8.166 7.765 0.401 RESID 15 (E): N 120.674 120.674 121.711 -1.037 RESID 15 (E): HA 3.857 3.857 4.004 -0.147 RESID 15 (E): CA 56.467 56.467 59.561 -3.094 RESID 15 (E): CB 26.370 26.370 29.261 -2.891 RESID 15 (E): H 7.504 7.504 8.279 -0.775 RESID 16 (I): N 119.946 119.946 120.271 -0.325 RESID 16 (I): HA 3.602 3.602 3.348 0.254 RESID 16 (I): CA 62.428 62.428 65.333 -2.905 RESID 16 (I): CB 35.913 35.913 37.642 -1.729 RESID 16 (I): H 7.162 7.162 8.491 -1.329 RESID 17 (V): N 120.087 120.087 117.954 2.133 RESID 17 (V): HA 3.001 3.001 3.778 -0.777 RESID 17 (V): CA 64.706 64.706 66.738 -2.032 RESID 17 (V): CB 28.391 28.391 31.615 -3.224 RESID 17 (V): H 7.539 7.539 7.458 0.081 RESID 18 (R): N 121.099 121.099 120.767 0.332 RESID 18 (R): HA 3.438 3.438 3.993 -0.555 RESID 18 (R): CA 57.834 57.834 59.947 -2.113 RESID 18 (R): CB 27.388 27.388 30.163 -2.775 RESID 18 (R): H 8.708 8.708 8.459 0.249 RESID 19 (D): N 118.955 118.955 114.936 4.019 RESID 19 (D): HA 4.215 4.215 4.551 -0.336 RESID 19 (D): CA 54.604 54.604 55.028 -0.424 RESID 19 (D): CB 37.705 37.705 40.493 -2.788 RESID 19 (D): H 8.286 8.286 8.370 -0.084 RESID 20 (H): N 116.419 116.419 117.044 -0.625 RESID 20 (H): HA 4.147 4.147 4.636 -0.489 RESID 20 (H): CA 56.243 56.243 57.338 -1.095 RESID 20 (H): CB 26.196 26.196 31.162 -4.966 RESID 20 (H): H 7.532 7.532 7.389 0.143 RESID 21 (F): N 116.347 116.347 120.915 -4.568 RESID 21 (F): HA 4.463 4.463 4.794 -0.331 RESID 21 (F): CA 58.279 58.279 57.884 0.395 RESID 21 (F): CB 36.780 36.780 39.935 -3.155 RESID 21 (F): H 7.983 7.983 8.444 -0.461 RESID 22 (S): N 116.555 116.555 116.323 0.232 RESID 22 (S): HA 4.541 4.541 4.219 0.322 RESID 22 (S): CA 59.013 59.013 61.626 -2.613 RESID 22 (S): CB 60.225 60.225 62.896 -2.671 RESID 22 (S): H 8.578 8.578 8.603 -0.025 RESID 23 (D): N 118.564 118.564 121.066 -2.502 RESID 23 (D): HA 4.581 4.581 4.611 -0.030 RESID 23 (D): CA 52.796 52.796 56.113 -3.317 RESID 23 (D): CB 38.460 38.460 41.270 -2.810 RESID 23 (D): H 7.246 7.246 8.163 -0.917 RESID 24 (M): N 116.378 116.378 119.124 -2.746 RESID 24 (M): HA 4.207 4.207 4.817 -0.610 RESID 24 (M): CA 53.696 53.696 54.961 -1.265 RESID 24 (M): CB 32.101 32.101 32.881 -0.780 RESID 24 (M): H 7.958 7.958 7.845 0.114 RESID 25 (G): N 107.470 107.470 108.355 -0.885 RESID 25 (G): CA 42.230 42.230 44.666 -2.437 RESID 25 (G): H 7.475 7.475 7.911 -0.436 RESID 26 (E): N 117.869 117.869 120.806 -2.937 RESID 26 (E): HA 4.452 4.452 4.491 -0.039 RESID 26 (E): CA 52.851 52.851 54.842 -1.991 RESID 26 (E): CB 27.412 27.412 31.990 -4.578 RESID 26 (E): H 8.397 8.397 8.508 -0.111 RESID 27 (I): N 129.460 129.460 123.716 5.744 RESID 27 (I): HA 3.206 3.206 2.691 0.515 RESID 27 (I): CA 61.133 61.133 61.807 -0.674 RESID 27 (I): CB 36.987 36.987 37.533 -0.546 RESID 27 (I): H 8.980 8.980 8.284 0.696 RESID 28 (A): N 131.875 131.875 131.240 0.635 RESID 28 (A): HA 4.492 4.492 4.162 0.330 RESID 28 (A): CA 50.949 50.949 53.512 -2.563 RESID 28 (A): CB 17.101 17.101 19.784 -2.683 RESID 28 (A): H 9.208 9.208 8.214 0.994 RESID 29 (T): N 112.070 112.070 114.683 -2.613 RESID 29 (T): HA 4.346 4.346 4.453 -0.107 RESID 29 (T): CA 58.963 58.963 61.723 -2.760 RESID 29 (T): CB 69.475 69.475 70.214 -0.739 RESID 29 (T): H 7.803 7.803 7.882 -0.079 RESID 30 (L): N 129.754 129.754 129.881 -0.127 RESID 30 (L): HA 4.878 4.878 4.516 0.362 RESID 30 (L): CA 52.316 52.316 54.751 -2.435 RESID 30 (L): CB 42.195 42.195 43.557 -1.362 RESID 30 (L): H 8.388 8.388 8.431 -0.043 RESID 31 (Y): N 124.642 124.642 123.362 1.280 RESID 31 (Y): HA 5.108 5.108 4.800 0.308 RESID 31 (Y): CA 52.174 52.174 55.760 -3.586 RESID 31 (Y): CB 38.406 38.406 38.910 -0.505 RESID 31 (Y): H 8.837 8.837 8.437 0.400 RESID 32 (V): N 121.165 121.165 119.718 1.447 RESID 32 (V): HA 4.083 4.083 4.420 -0.337 RESID 32 (V): CA 59.645 59.645 61.078 -1.433 RESID 32 (V): CB 32.016 32.016 34.530 -2.514 RESID 32 (V): H 8.684 8.684 8.133 0.551 RESID 33 (Q): N 126.911 126.911 125.639 1.272 RESID 33 (Q): HA 4.462 4.462 4.242 0.220 RESID 33 (Q): CA 54.266 54.266 56.556 -2.290 RESID 33 (Q): CB 28.717 28.717 29.911 -1.194 RESID 33 (Q): H 9.633 9.633 8.625 1.008 RESID 34 (V): N 117.041 117.041 112.844 4.197 RESID 34 (V): HA 4.313 4.313 4.358 -0.045 RESID 34 (V): CA 59.270 59.270 61.620 -2.349 RESID 34 (V): CB 33.725 33.725 33.598 0.127 RESID 34 (V): H 7.840 7.840 7.487 0.353 RESID 35 (Y): N 128.263 128.263 126.779 1.484 RESID 35 (Y): HA 5.415 5.415 5.161 0.254 RESID 35 (Y): CA 52.594 52.594 56.114 -3.520 RESID 35 (Y): CB 38.583 38.583 42.079 -3.496 RESID 35 (Y): H 8.580 8.580 8.439 0.141 RESID 36 (E): N 129.574 129.574 124.048 5.526 RESID 36 (E): HA 4.403 4.403 4.486 -0.083 RESID 36 (E): CA 51.421 51.421 54.818 -3.397 RESID 36 (E): CB 28.035 28.035 29.587 -1.552 RESID 36 (E): H 8.118 8.118 8.197 -0.079 RESID 37 (S): N 121.805 121.805 121.161 0.644 RESID 37 (S): HA 3.754 3.754 4.212 -0.458 RESID 37 (S): CA 57.817 57.817 60.311 -2.494 RESID 37 (S): CB 60.041 60.041 63.434 -3.393 RESID 37 (S): H 8.312 8.312 8.570 -0.258 RESID 38 (S): N 116.337 116.337 114.855 1.482 RESID 38 (S): HA 4.214 4.214 4.587 -0.373 RESID 38 (S): CA 58.237 58.237 59.057 -0.820 RESID 38 (S): CB 60.243 60.243 64.355 -4.112 RESID 38 (S): H 8.389 8.389 8.124 0.265 RESID 39 (L): N 119.070 119.070 118.989 0.081 RESID 39 (L): HA 4.414 4.414 4.579 -0.165 RESID 39 (L): CA 51.365 51.365 53.870 -2.505 RESID 39 (L): CB 40.504 40.504 44.477 -3.973 RESID 39 (L): H 6.905 6.905 6.987 -0.082 RESID 40 (E): N 118.837 118.837 119.879 -1.042 RESID 40 (E): HA 3.781 3.781 4.584 -0.803 RESID 40 (E): CA 54.621 54.621 55.807 -1.186 RESID 40 (E): CB 26.307 26.307 29.750 -3.442 RESID 40 (E): H 7.814 7.814 8.426 -0.612 RESID 41 (S): N 110.546 110.546 115.380 -4.834 RESID 41 (S): HA 5.730 5.730 5.058 0.672 RESID 41 (S): CA 52.696 52.696 57.498 -4.802 RESID 41 (S): CB 63.820 63.820 66.062 -2.242 RESID 41 (S): H 7.452 7.452 8.027 -0.575 RESID 42 (L): N 124.649 124.649 125.807 -1.158 RESID 42 (L): HA 5.384 5.384 4.893 0.491 RESID 42 (L): CA 51.231 51.231 54.568 -3.337 RESID 42 (L): CB 46.451 46.451 45.374 1.077 RESID 42 (L): H 9.281 9.281 8.486 0.795 RESID 43 (V): N 125.093 125.093 123.517 1.576 RESID 43 (V): HA 4.629 4.629 5.193 -0.564 RESID 43 (V): CA 58.185 58.185 60.137 -1.952 RESID 43 (V): CB 33.136 33.136 35.612 -2.476 RESID 43 (V): H 8.849 8.849 8.216 0.633 RESID 44 (G): N 114.807 114.807 109.936 4.871 RESID 44 (G): CA 43.685 43.685 45.327 -1.642 RESID 44 (G): H 7.156 7.156 8.382 -1.226 RESID 45 (G): N 117.443 117.443 109.042 8.401 RESID 45 (G): CA 43.268 43.268 45.615 -2.347 RESID 45 (G): H 8.582 8.582 7.820 0.762 RESID 46 (V): N 117.075 117.075 118.928 -1.853 RESID 46 (V): HA 4.726 4.726 4.751 -0.025 RESID 46 (V): CA 56.843 56.843 60.100 -3.257 RESID 46 (V): CB 33.568 33.568 35.248 -1.680 RESID 46 (V): H 8.875 8.875 8.388 0.487 RESID 47 (I): N 125.899 125.899 127.670 -1.771 RESID 47 (I): HA 4.778 4.778 4.437 0.341 RESID 47 (I): CB 37.664 37.664 39.643 -1.979 RESID 47 (I): H 8.765 8.765 8.293 0.472 RESID 48 (F): N 126.624 126.624 124.734 1.890 RESID 48 (F): HA 4.777 4.777 4.702 0.075 RESID 48 (F): CA 56.162 56.162 57.267 -1.105 RESID 48 (F): CB 38.742 38.742 42.712 -3.970 RESID 48 (F): H 9.269 9.269 8.520 0.749 RESID 49 (E): N 123.550 123.550 122.931 0.619 RESID 49 (E): HA 4.021 4.021 4.048 -0.027 RESID 49 (E): CA 56.574 56.574 59.540 -2.966 RESID 49 (E): CB 26.939 26.939 29.886 -2.946 RESID 49 (E): H 9.331 9.331 8.428 0.903 RESID 50 (D): N 113.383 113.383 116.934 -3.551 RESID 50 (D): HA 4.443 4.443 4.737 -0.294 RESID 50 (D): CA 51.307 51.307 53.320 -2.013 RESID 50 (D): CB 38.062 38.062 40.712 -2.650 RESID 50 (D): H 7.674 7.674 8.323 -0.649 RESID 51 (G): N 107.745 107.745 108.702 -0.957 RESID 51 (G): CA 42.245 42.245 45.687 -3.442 RESID 51 (G): H 7.884 7.884 7.559 0.325 RESID 52 (R): N 120.713 120.713 121.097 -0.384 RESID 52 (R): HA 4.292 4.292 4.563 -0.271 RESID 52 (R): CA 55.314 55.314 55.169 0.145 RESID 52 (R): CB 29.759 29.759 30.740 -0.981 RESID 52 (R): H 7.880 7.880 7.968 -0.088 RESID 53 (H): N 120.216 120.216 124.639 -4.423 RESID 53 (H): HA 5.671 5.671 5.418 0.253 RESID 53 (H): CA 50.579 50.579 54.409 -3.830 RESID 53 (H): CB 29.165 29.165 30.734 -1.569 RESID 53 (H): H 8.961 8.961 8.174 0.787 RESID 54 (Y): N 121.480 121.480 126.345 -4.865 RESID 54 (Y): HA 5.574 5.574 5.086 0.488 RESID 54 (Y): CA 53.397 53.397 56.479 -3.082 RESID 54 (Y): CB 39.788 39.788 43.106 -3.318 RESID 54 (Y): H 9.259 9.259 8.437 0.822 RESID 55 (T): N 113.818 113.818 116.864 -3.046 RESID 55 (T): HA 5.013 5.013 4.668 0.345 RESID 55 (T): CA 57.994 57.994 61.635 -3.641 RESID 55 (T): CB 67.733 67.733 67.699 0.034 RESID 55 (T): H 9.242 9.242 8.852 0.390 RESID 56 (F): HA 5.987 5.987 4.480 1.507 RESID 56 (F): CA 53.946 53.946 59.996 -6.050 RESID 56 (F): CB 42.416 42.416 39.504 2.912 RESID 57 (V): N 120.407 120.407 126.980 -6.573 RESID 57 (V): HA 4.683 4.683 4.596 0.087 RESID 57 (V): CA 59.696 59.696 61.026 -1.330 RESID 57 (V): CB 33.227 33.227 34.221 -0.994 RESID 57 (V): H 9.076 9.076 8.536 0.540 RESID 58 (Y): N 131.325 131.325 129.622 1.703 RESID 58 (Y): HA 5.504 5.504 5.362 0.142 RESID 58 (Y): CA 53.883 53.883 55.533 -1.650 RESID 58 (Y): CB 38.558 38.558 41.373 -2.814 RESID 58 (Y): H 9.821 9.821 9.395 0.426 RESID 59 (E): N 123.904 123.904 126.396 -2.492 RESID 59 (E): HA 4.519 4.519 4.532 -0.013 RESID 59 (E): CA 52.718 52.718 54.657 -1.939 RESID 59 (E): CB 29.084 29.084 32.707 -3.623 RESID 59 (E): H 8.182 8.182 8.384 -0.202 RESID 60 (N): N 123.227 123.227 123.487 -0.260 RESID 60 (N): HA 4.247 4.247 4.000 0.247 RESID 60 (N): CA 51.876 51.876 57.089 -5.213 RESID 60 (N): CB 34.949 34.949 38.196 -3.247 RESID 60 (N): H 9.566 9.566 9.001 0.565 RESID 61 (E): N 107.647 107.647 113.232 -5.585 RESID 61 (E): HA 3.500 3.500 4.467 -0.967 RESID 61 (E): CA 54.765 54.765 56.035 -1.270 RESID 61 (E): CB 25.167 25.167 31.753 -6.586 RESID 61 (E): H 8.387 8.387 8.056 0.331 RESID 62 (D): N 119.350 119.350 124.150 -4.800 RESID 62 (D): HA 4.724 4.724 4.640 0.084 RESID 62 (D): CB 41.251 41.251 41.934 -0.683 RESID 62 (D): H 7.314 7.314 8.384 -1.070 RESID 63 (L): N 123.998 123.998 126.385 -2.387 RESID 63 (L): HA 5.037 5.037 5.252 -0.215 RESID 63 (L): CA 51.075 51.075 54.042 -2.967 RESID 63 (L): CB 42.312 42.312 43.901 -1.589 RESID 63 (L): H 8.226 8.226 8.471 -0.245 RESID 64 (V): N 127.167 127.167 127.260 -0.093 RESID 64 (V): HA 4.361 4.361 4.395 -0.034 RESID 64 (V): CA 58.470 58.470 61.017 -2.547 RESID 64 (V): CB 31.939 31.939 35.891 -3.952 RESID 64 (V): H 8.915 8.915 8.267 0.648 RESID 65 (Y): N 121.421 121.421 120.108 1.313 RESID 65 (Y): HA 5.893 5.893 5.652 0.241 RESID 65 (Y): CA 53.115 53.115 56.261 -3.147 RESID 65 (Y): CB 39.948 39.948 41.346 -1.398 RESID 65 (Y): H 8.207 8.207 8.101 0.106 RESID 66 (E): N 117.842 117.842 118.200 -0.358 RESID 66 (E): HA 4.793 4.793 5.000 -0.207 RESID 66 (E): CB 30.949 30.949 33.075 -2.126 RESID 66 (E): H 8.875 8.875 9.160 -0.285 RESID 67 (E): N 125.220 125.220 119.745 5.475 RESID 67 (E): HA 4.084 4.084 4.096 -0.012 RESID 67 (E): CA 54.157 54.157 54.990 -0.834 RESID 67 (E): CB 27.697 27.697 31.673 -3.976 RESID 67 (E): H 9.033 9.033 8.634 0.399 RESID 68 (E): N 127.058 127.058 125.663 1.395 RESID 68 (E): HA 4.358 4.358 4.254 0.104 RESID 68 (E): CA 53.193 53.193 56.213 -3.020 RESID 68 (E): CB 28.405 28.405 29.546 -1.141 RESID 68 (E): H 8.546 8.546 8.060 0.486 RESID 69 (V): N 125.782 125.782 125.476 0.306 RESID 69 (V): HA 4.046 4.046 4.266 -0.220 RESID 69 (V): CA 59.775 59.775 62.065 -2.290 RESID 69 (V): CB 30.174 30.174 30.969 -0.795 RESID 69 (V): H 8.422 8.422 8.589 -0.167 N HA C CA CB H RESID 4 (R): -2.318 ----- ----- ----- ----- -0.182 RESID 5 (K): -0.560 -0.571 ----- -2.403 -4.118 -0.301 RESID 6 (L): 0.011 -0.288 ----- -1.845 -3.944 -0.294 RESID 7 (M): 3.408 -0.140 ----- -3.361 -2.168 -0.003 RESID 8 (K): 4.911 0.032 ----- -2.379 -1.390 0.994 RESID 9 (T): 4.846 -0.385 ----- -2.049 -3.148 0.931 RESID 10 (Q): 0.225 -0.927 ----- -2.671 -3.386 -0.272 RESID 11 (E): 1.868 -0.213 ----- -2.039 -2.712 0.337 RESID 12 (E): 0.600 -0.137 ----- -2.753 -1.822 0.002 RESID 13 (L): -1.383 -0.380 ----- -3.226 -1.125 -0.427 RESID 14 (T): -1.139 -0.707 ----- -2.570 -3.059 0.401 RESID 15 (E): -1.037 -0.147 ----- -3.094 -2.891 -0.775 RESID 16 (I): -0.325 0.254 ----- -2.905 -1.729 -1.329 RESID 17 (V): 2.133 -0.777 ----- -2.032 -3.224 0.081 RESID 18 (R): 0.332 -0.555 ----- -2.113 -2.775 0.249 RESID 19 (D): 4.019 -0.336 ----- -0.424 -2.788 -0.084 RESID 20 (H): -0.625 -0.489 ----- -1.095 -4.966 0.143 RESID 21 (F): -4.568 -0.331 ----- 0.395 -3.155 -0.461 RESID 22 (S): 0.232 0.322 ----- -2.613 -2.671 -0.025 RESID 23 (D): -2.502 -0.030 ----- -3.317 -2.810 -0.917 RESID 24 (M): -2.746 -0.610 ----- -1.265 -0.780 0.114 RESID 25 (G): -0.885 ----- ----- -2.437 ----- -0.436 RESID 26 (E): -2.937 -0.039 ----- -1.991 -4.578 -0.111 RESID 27 (I): 5.744 0.515 ----- -0.674 -0.546 0.696 RESID 28 (A): 0.635 0.330 ----- -2.563 -2.683 0.994 RESID 29 (T): -2.613 -0.107 ----- -2.760 -0.739 -0.079 RESID 30 (L): -0.127 0.362 ----- -2.435 -1.362 -0.043 RESID 31 (Y): 1.280 0.308 ----- -3.586 -0.505 0.400 RESID 32 (V): 1.447 -0.337 ----- -1.433 -2.514 0.551 RESID 33 (Q): 1.272 0.220 ----- -2.290 -1.194 1.008 RESID 34 (V): 4.197 -0.045 ----- -2.349 0.127 0.353 RESID 35 (Y): 1.484 0.254 ----- -3.520 -3.496 0.141 RESID 36 (E): 5.526 -0.083 ----- -3.397 -1.552 -0.079 RESID 37 (S): 0.644 -0.458 ----- -2.494 -3.393 -0.258 RESID 38 (S): 1.482 -0.373 ----- -0.820 -4.112 0.265 RESID 39 (L): 0.081 -0.165 ----- -2.505 -3.973 -0.082 RESID 40 (E): -1.042 -0.803 ----- -1.186 -3.442 -0.612 RESID 41 (S): -4.834 0.672 ----- -4.802 -2.242 -0.575 RESID 42 (L): -1.158 0.491 ----- -3.337 1.077 0.795 RESID 43 (V): 1.576 -0.564 ----- -1.952 -2.476 0.633 RESID 44 (G): 4.871 ----- ----- -1.642 ----- -1.226 RESID 45 (G): 8.401 ----- ----- -2.347 ----- 0.762 RESID 46 (V): -1.853 -0.025 ----- -3.257 -1.680 0.487 RESID 47 (I): -1.771 0.341 ----- ----- -1.979 0.472 RESID 48 (F): 1.890 0.075 ----- -1.105 -3.970 0.749 RESID 49 (E): 0.619 -0.027 ----- -2.966 -2.946 0.903 RESID 50 (D): -3.551 -0.294 ----- -2.013 -2.650 -0.649 RESID 51 (G): -0.957 ----- ----- -3.442 ----- 0.325 RESID 52 (R): -0.384 -0.271 ----- 0.145 -0.981 -0.088 RESID 53 (H): -4.423 0.253 ----- -3.830 -1.569 0.787 RESID 54 (Y): -4.865 0.488 ----- -3.082 -3.318 0.822 RESID 55 (T): -3.046 0.345 ----- -3.641 0.034 0.390 RESID 56 (F): ----- 1.507 ----- -6.050 2.912 ----- RESID 57 (V): -6.573 0.087 ----- -1.330 -0.994 0.540 RESID 58 (Y): 1.703 0.142 ----- -1.650 -2.814 0.426 RESID 59 (E): -2.492 -0.013 ----- -1.939 -3.623 -0.202 RESID 60 (N): -0.260 0.247 ----- -5.213 -3.247 0.565 RESID 61 (E): -5.585 -0.967 ----- -1.270 -6.586 0.331 RESID 62 (D): -4.800 0.084 ----- ----- -0.683 -1.070 RESID 63 (L): -2.387 -0.215 ----- -2.967 -1.589 -0.245 RESID 64 (V): -0.093 -0.034 ----- -2.547 -3.952 0.648 RESID 65 (Y): 1.313 0.241 ----- -3.147 -1.398 0.106 RESID 66 (E): -0.358 -0.207 ----- ----- -2.126 -0.285 RESID 67 (E): 5.475 -0.012 ----- -0.834 -3.976 0.399 RESID 68 (E): 1.395 0.104 ----- -3.020 -1.141 0.486 RESID 69 (V): 0.306 -0.220 ----- -2.290 -0.795 -0.167 DATA CS_STAT_INFO N RMS: 2.971 ppm Count: 66 Average Difference: 0.005 +/- 2.994 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 61 Average Difference: 0.075 +/- 0.425 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: 2.672 ppm Count: 62 Average Difference: 2.415 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 2.779 ppm Count: 61 Average Difference: 2.317 +/- 1.547 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 66 Average Difference: -0.114 +/- 0.551 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.996 120.996 120.551 0.445 RESID 3 (D): H 8.416 8.416 8.755 -0.339 RESID 4 (R): N 120.957 120.957 117.829 3.128 RESID 4 (R): H 8.187 8.187 8.110 0.077 RESID 5 (K): N 122.746 122.746 121.369 1.377 RESID 5 (K): HA 4.209 4.209 4.354 -0.145 RESID 5 (K): CA 53.562 53.562 56.763 -3.201 RESID 5 (K): CB 30.595 30.595 31.235 -0.640 RESID 5 (K): H 8.223 8.223 8.706 -0.483 RESID 6 (L): N 124.432 124.432 121.389 3.043 RESID 6 (L): HA 4.345 4.345 4.826 -0.481 RESID 6 (L): CA 52.051 52.051 53.112 -1.061 RESID 6 (L): CB 39.833 39.833 44.402 -4.569 RESID 6 (L): H 8.258 8.258 7.612 0.646 RESID 7 (M): N 122.420 122.420 118.753 3.667 RESID 7 (M): HA 4.529 4.529 4.650 -0.121 RESID 7 (M): CA 52.288 52.288 55.249 -2.961 RESID 7 (M): CB 30.827 30.827 33.289 -2.462 RESID 7 (M): H 8.284 8.284 8.177 0.107 RESID 8 (K): N 124.204 124.204 119.749 4.455 RESID 8 (K): HA 4.461 4.461 4.482 -0.021 RESID 8 (K): CA 53.986 53.986 56.711 -2.725 RESID 8 (K): CB 31.771 31.771 33.445 -1.674 RESID 8 (K): H 9.420 9.420 8.520 0.900 RESID 9 (T): N 113.488 113.488 106.474 7.014 RESID 9 (T): HA 4.366 4.366 4.809 -0.443 RESID 9 (T): CA 57.964 57.964 59.775 -1.811 RESID 9 (T): CB 68.912 68.912 72.174 -3.261 RESID 9 (T): H 8.817 8.817 7.969 0.848 RESID 10 (Q): N 121.509 121.509 120.573 0.936 RESID 10 (Q): HA 3.012 3.012 3.671 -0.659 RESID 10 (Q): CA 57.666 57.666 59.578 -1.912 RESID 10 (Q): CB 24.850 24.850 28.027 -3.177 RESID 10 (Q): H 8.586 8.586 8.633 -0.047 RESID 11 (E): N 121.406 121.406 119.496 1.910 RESID 11 (E): HA 3.801 3.801 3.950 -0.149 RESID 11 (E): CA 57.739 57.739 59.821 -2.082 RESID 11 (E): CB 26.332 26.332 29.444 -3.112 RESID 11 (E): H 8.998 8.998 7.959 1.039 RESID 12 (E): N 120.601 120.601 119.762 0.839 RESID 12 (E): HA 3.864 3.864 4.078 -0.214 RESID 12 (E): CA 56.542 56.542 59.193 -2.651 RESID 12 (E): CB 27.796 27.796 29.717 -1.921 RESID 12 (E): H 7.688 7.688 7.599 0.089 RESID 13 (L): N 117.867 117.867 119.661 -1.794 RESID 13 (L): HA 3.755 3.755 4.127 -0.372 RESID 13 (L): CA 54.855 54.855 57.974 -3.119 RESID 13 (L): CB 40.140 40.140 41.957 -1.817 RESID 13 (L): H 8.172 8.172 8.631 -0.459 RESID 14 (T): N 115.136 115.136 115.745 -0.609 RESID 14 (T): HA 3.256 3.256 3.975 -0.719 RESID 14 (T): CA 64.768 64.768 67.271 -2.503 RESID 14 (T): CB 65.545 65.545 68.223 -2.678 RESID 14 (T): H 8.166 8.166 8.318 -0.152 RESID 15 (E): N 120.674 120.674 121.502 -0.828 RESID 15 (E): HA 3.857 3.857 3.978 -0.121 RESID 15 (E): CA 56.467 56.467 59.484 -3.017 RESID 15 (E): CB 26.370 26.370 29.108 -2.738 RESID 15 (E): H 7.504 7.504 8.260 -0.756 RESID 16 (I): N 119.946 119.946 120.332 -0.386 RESID 16 (I): HA 3.602 3.602 3.343 0.259 RESID 16 (I): CA 62.428 62.428 65.500 -3.072 RESID 16 (I): CB 35.913 35.913 37.591 -1.678 RESID 16 (I): H 7.162 7.162 7.903 -0.741 RESID 17 (V): N 120.087 120.087 118.324 1.763 RESID 17 (V): HA 3.001 3.001 3.717 -0.716 RESID 17 (V): CA 64.706 64.706 66.022 -1.316 RESID 17 (V): CB 28.391 28.391 30.824 -2.433 RESID 17 (V): H 7.539 7.539 7.396 0.143 RESID 18 (R): N 121.099 121.099 120.831 0.268 RESID 18 (R): HA 3.438 3.438 4.035 -0.597 RESID 18 (R): CA 57.834 57.834 59.924 -2.090 RESID 18 (R): CB 27.388 27.388 30.053 -2.665 RESID 18 (R): H 8.708 8.708 8.492 0.216 RESID 19 (D): N 118.955 118.955 119.355 -0.400 RESID 19 (D): HA 4.215 4.215 4.410 -0.195 RESID 19 (D): CA 54.604 54.604 57.077 -2.473 RESID 19 (D): CB 37.705 37.705 40.611 -2.906 RESID 19 (D): H 8.286 8.286 8.547 -0.261 RESID 20 (H): N 116.419 116.419 117.910 -1.491 RESID 20 (H): HA 4.147 4.147 4.333 -0.186 RESID 20 (H): CA 56.243 56.243 58.790 -2.547 RESID 20 (H): CB 26.196 26.196 29.667 -3.471 RESID 20 (H): H 7.532 7.532 8.423 -0.891 RESID 21 (F): N 116.347 116.347 119.240 -2.893 RESID 21 (F): HA 4.463 4.463 4.700 -0.237 RESID 21 (F): CA 58.279 58.279 58.267 0.011 RESID 21 (F): CB 36.780 36.780 39.606 -2.826 RESID 21 (F): H 7.983 7.983 7.896 0.087 RESID 22 (S): N 116.555 116.555 116.690 -0.135 RESID 22 (S): HA 4.541 4.541 4.516 0.025 RESID 22 (S): CA 59.013 59.013 60.875 -1.862 RESID 22 (S): CB 60.225 60.225 62.532 -2.307 RESID 22 (S): H 8.578 8.578 8.762 -0.184 RESID 23 (D): N 118.564 118.564 121.730 -3.166 RESID 23 (D): HA 4.581 4.581 4.650 -0.069 RESID 23 (D): CA 52.796 52.796 56.257 -3.461 RESID 23 (D): CB 38.460 38.460 41.038 -2.578 RESID 23 (D): H 7.246 7.246 8.248 -1.002 RESID 24 (M): N 116.378 116.378 116.640 -0.262 RESID 24 (M): HA 4.207 4.207 4.854 -0.647 RESID 24 (M): CA 53.696 53.696 55.372 -1.676 RESID 24 (M): CB 32.101 32.101 34.264 -2.163 RESID 24 (M): H 7.958 7.958 8.074 -0.116 RESID 25 (G): N 107.470 107.470 106.366 1.104 RESID 25 (G): CA 42.230 42.230 44.451 -2.221 RESID 25 (G): H 7.475 7.475 7.490 -0.015 RESID 26 (E): N 117.869 117.869 119.630 -1.761 RESID 26 (E): HA 4.452 4.452 4.356 0.096 RESID 26 (E): CA 52.851 52.851 54.498 -1.647 RESID 26 (E): CB 27.412 27.412 31.155 -3.743 RESID 26 (E): H 8.397 8.397 8.164 0.233 RESID 27 (I): N 129.460 129.460 124.146 5.314 RESID 27 (I): HA 3.206 3.206 3.692 -0.486 RESID 27 (I): CA 61.133 61.133 61.401 -0.268 RESID 27 (I): CB 36.987 36.987 37.661 -0.674 RESID 27 (I): H 8.980 8.980 8.395 0.585 RESID 28 (A): N 131.875 131.875 131.710 0.165 RESID 28 (A): HA 4.492 4.492 4.124 0.368 RESID 28 (A): CA 50.949 50.949 54.120 -3.171 RESID 28 (A): CB 17.101 17.101 19.123 -2.022 RESID 28 (A): H 9.208 9.208 8.557 0.651 RESID 29 (T): N 112.070 112.070 115.471 -3.401 RESID 29 (T): HA 4.346 4.346 4.478 -0.132 RESID 29 (T): CA 58.963 58.963 62.293 -3.330 RESID 29 (T): CB 69.475 69.475 69.321 0.154 RESID 29 (T): H 7.803 7.803 7.954 -0.151 RESID 30 (L): N 129.754 129.754 129.772 -0.018 RESID 30 (L): HA 4.878 4.878 4.787 0.091 RESID 30 (L): CA 52.316 52.316 54.344 -2.029 RESID 30 (L): CB 42.195 42.195 42.669 -0.474 RESID 30 (L): H 8.388 8.388 8.761 -0.373 RESID 31 (Y): N 124.642 124.642 126.685 -2.043 RESID 31 (Y): HA 5.108 5.108 4.869 0.239 RESID 31 (Y): CA 52.174 52.174 56.331 -4.157 RESID 31 (Y): CB 38.406 38.406 39.420 -1.014 RESID 31 (Y): H 8.837 8.837 8.861 -0.024 RESID 32 (V): N 121.165 121.165 119.370 1.795 RESID 32 (V): HA 4.083 4.083 4.150 -0.067 RESID 32 (V): CA 59.645 59.645 61.717 -2.071 RESID 32 (V): CB 32.016 32.016 35.170 -3.154 RESID 32 (V): H 8.684 8.684 8.146 0.538 RESID 33 (Q): N 126.911 126.911 126.925 -0.014 RESID 33 (Q): HA 4.462 4.462 4.250 0.212 RESID 33 (Q): CA 54.266 54.266 56.817 -2.551 RESID 33 (Q): CB 28.717 28.717 29.305 -0.589 RESID 33 (Q): H 9.633 9.633 8.484 1.149 RESID 34 (V): N 117.041 117.041 112.591 4.450 RESID 34 (V): HA 4.313 4.313 4.434 -0.121 RESID 34 (V): CA 59.270 59.270 61.004 -1.734 RESID 34 (V): CB 33.725 33.725 33.611 0.114 RESID 34 (V): H 7.840 7.840 7.354 0.486 RESID 35 (Y): N 128.263 128.263 127.833 0.430 RESID 35 (Y): HA 5.415 5.415 5.037 0.378 RESID 35 (Y): CA 52.594 52.594 55.637 -3.043 RESID 35 (Y): CB 38.583 38.583 40.323 -1.740 RESID 35 (Y): H 8.580 8.580 8.565 0.015 RESID 36 (E): N 129.574 129.574 128.343 1.231 RESID 36 (E): HA 4.403 4.403 4.221 0.182 RESID 36 (E): CA 51.421 51.421 55.164 -3.743 RESID 36 (E): CB 28.035 28.035 29.191 -1.156 RESID 36 (E): H 8.118 8.118 8.088 0.030 RESID 37 (S): N 121.805 121.805 120.398 1.407 RESID 37 (S): HA 3.754 3.754 3.829 -0.075 RESID 37 (S): CA 57.817 57.817 59.404 -1.587 RESID 37 (S): CB 60.041 60.041 63.254 -3.213 RESID 37 (S): H 8.312 8.312 8.361 -0.049 RESID 38 (S): N 116.337 116.337 114.507 1.830 RESID 38 (S): HA 4.214 4.214 4.542 -0.328 RESID 38 (S): CA 58.237 58.237 58.658 -0.421 RESID 38 (S): CB 60.243 60.243 64.198 -3.955 RESID 38 (S): H 8.389 8.389 7.745 0.644 RESID 39 (L): N 119.070 119.070 121.439 -2.369 RESID 39 (L): HA 4.414 4.414 4.685 -0.271 RESID 39 (L): CA 51.365 51.365 53.860 -2.495 RESID 39 (L): CB 40.504 40.504 42.725 -2.221 RESID 39 (L): H 6.905 6.905 7.394 -0.489 RESID 40 (E): N 118.837 118.837 120.690 -1.853 RESID 40 (E): HA 3.781 3.781 4.538 -0.757 RESID 40 (E): CA 54.621 54.621 55.839 -1.218 RESID 40 (E): CB 26.307 26.307 29.455 -3.148 RESID 40 (E): H 7.814 7.814 8.532 -0.718 RESID 41 (S): N 110.546 110.546 117.849 -7.303 RESID 41 (S): HA 5.730 5.730 5.118 0.612 RESID 41 (S): CA 52.696 52.696 57.440 -4.744 RESID 41 (S): CB 63.820 63.820 65.676 -1.856 RESID 41 (S): H 7.452 7.452 8.464 -1.012 RESID 42 (L): N 124.649 124.649 128.697 -4.048 RESID 42 (L): HA 5.384 5.384 4.895 0.489 RESID 42 (L): CA 51.231 51.231 54.442 -3.211 RESID 42 (L): CB 46.451 46.451 44.609 1.842 RESID 42 (L): H 9.281 9.281 8.941 0.340 RESID 43 (V): N 125.093 125.093 123.467 1.626 RESID 43 (V): HA 4.629 4.629 5.166 -0.537 RESID 43 (V): CA 58.185 58.185 59.973 -1.788 RESID 43 (V): CB 33.136 33.136 35.275 -2.139 RESID 43 (V): H 8.849 8.849 7.889 0.960 RESID 44 (G): N 114.807 114.807 108.837 5.970 RESID 44 (G): CA 43.685 43.685 45.438 -1.753 RESID 44 (G): H 7.156 7.156 8.391 -1.235 RESID 45 (G): N 117.443 117.443 109.167 8.276 RESID 45 (G): CA 43.268 43.268 45.936 -2.668 RESID 45 (G): H 8.582 8.582 7.764 0.818 RESID 46 (V): N 117.075 117.075 118.483 -1.408 RESID 46 (V): HA 4.726 4.726 4.707 0.019 RESID 46 (V): CA 56.843 56.843 60.143 -3.300 RESID 46 (V): CB 33.568 33.568 35.730 -2.162 RESID 46 (V): H 8.875 8.875 8.411 0.464 RESID 47 (I): N 125.899 125.899 125.407 0.492 RESID 47 (I): HA 4.778 4.778 4.564 0.214 RESID 47 (I): CB 37.664 37.664 39.493 -1.829 RESID 47 (I): H 8.765 8.765 8.179 0.586 RESID 48 (F): N 126.624 126.624 126.850 -0.226 RESID 48 (F): HA 4.777 4.777 4.552 0.225 RESID 48 (F): CA 56.162 56.162 57.380 -1.218 RESID 48 (F): CB 38.742 38.742 40.062 -1.320 RESID 48 (F): H 9.269 9.269 8.822 0.447 RESID 49 (E): N 123.550 123.550 122.903 0.647 RESID 49 (E): HA 4.021 4.021 4.019 0.002 RESID 49 (E): CA 56.574 56.574 59.332 -2.758 RESID 49 (E): CB 26.939 26.939 29.554 -2.615 RESID 49 (E): H 9.331 9.331 8.579 0.752 RESID 50 (D): N 113.383 113.383 117.417 -4.034 RESID 50 (D): HA 4.443 4.443 4.581 -0.138 RESID 50 (D): CA 51.307 51.307 54.754 -3.447 RESID 50 (D): CB 38.062 38.062 40.791 -2.729 RESID 50 (D): H 7.674 7.674 8.236 -0.562 RESID 51 (G): N 107.745 107.745 108.461 -0.716 RESID 51 (G): CA 42.245 42.245 45.011 -2.766 RESID 51 (G): H 7.884 7.884 7.742 0.142 RESID 52 (R): N 120.713 120.713 120.423 0.290 RESID 52 (R): HA 4.292 4.292 4.417 -0.125 RESID 52 (R): CA 55.314 55.314 54.696 0.618 RESID 52 (R): CB 29.759 29.759 31.650 -1.891 RESID 52 (R): H 7.880 7.880 7.603 0.277 RESID 53 (H): N 120.216 120.216 124.892 -4.676 RESID 53 (H): HA 5.671 5.671 5.622 0.049 RESID 53 (H): CA 50.579 50.579 53.070 -2.491 RESID 53 (H): CB 29.165 29.165 32.739 -3.574 RESID 53 (H): H 8.961 8.961 8.457 0.504 RESID 54 (Y): N 121.480 121.480 123.755 -2.275 RESID 54 (Y): HA 5.574 5.574 4.801 0.773 RESID 54 (Y): CA 53.397 53.397 56.173 -2.776 RESID 54 (Y): CB 39.788 39.788 42.947 -3.159 RESID 54 (Y): H 9.259 9.259 8.942 0.317 RESID 55 (T): N 113.818 113.818 115.956 -2.138 RESID 55 (T): HA 5.013 5.013 4.612 0.401 RESID 55 (T): CA 57.994 57.994 61.541 -3.547 RESID 55 (T): CB 67.733 67.733 67.674 0.059 RESID 55 (T): H 9.242 9.242 8.815 0.427 RESID 56 (F): HA 5.987 5.987 4.693 1.294 RESID 56 (F): CA 53.946 53.946 59.064 -5.118 RESID 56 (F): CB 42.416 42.416 38.803 3.613 RESID 57 (V): N 120.407 120.407 125.943 -5.536 RESID 57 (V): HA 4.683 4.683 4.548 0.135 RESID 57 (V): CA 59.696 59.696 60.463 -0.767 RESID 57 (V): CB 33.227 33.227 34.836 -1.609 RESID 57 (V): H 9.076 9.076 8.595 0.481 RESID 58 (Y): N 131.325 131.325 130.617 0.708 RESID 58 (Y): HA 5.504 5.504 5.426 0.078 RESID 58 (Y): CA 53.883 53.883 55.012 -1.129 RESID 58 (Y): CB 38.558 38.558 40.271 -1.713 RESID 58 (Y): H 9.821 9.821 9.054 0.767 RESID 59 (E): N 123.904 123.904 128.286 -4.382 RESID 59 (E): HA 4.519 4.519 4.484 0.035 RESID 59 (E): CA 52.718 52.718 54.805 -2.087 RESID 59 (E): CB 29.084 29.084 31.701 -2.617 RESID 59 (E): H 8.182 8.182 8.746 -0.564 RESID 60 (N): N 123.227 123.227 125.953 -2.726 RESID 60 (N): HA 4.247 4.247 4.062 0.184 RESID 60 (N): CA 51.876 51.876 56.700 -4.824 RESID 60 (N): CB 34.949 34.949 37.560 -2.611 RESID 60 (N): H 9.566 9.566 8.545 1.021 RESID 61 (E): N 107.647 107.647 115.315 -7.668 RESID 61 (E): HA 3.500 3.500 4.562 -1.062 RESID 61 (E): CA 54.765 54.765 56.061 -1.296 RESID 61 (E): CB 25.167 25.167 31.928 -6.761 RESID 61 (E): H 8.387 8.387 8.298 0.089 RESID 62 (D): N 119.350 119.350 121.153 -1.803 RESID 62 (D): HA 4.724 4.724 4.939 -0.215 RESID 62 (D): CB 41.251 41.251 45.154 -3.903 RESID 62 (D): H 7.314 7.314 8.086 -0.772 RESID 63 (L): N 123.998 123.998 122.713 1.285 RESID 63 (L): HA 5.037 5.037 5.308 -0.271 RESID 63 (L): CA 51.075 51.075 53.687 -2.612 RESID 63 (L): CB 42.312 42.312 44.669 -2.357 RESID 63 (L): H 8.226 8.226 8.321 -0.095 RESID 64 (V): N 127.167 127.167 125.096 2.071 RESID 64 (V): HA 4.361 4.361 4.488 -0.127 RESID 64 (V): CA 58.470 58.470 60.890 -2.420 RESID 64 (V): CB 31.939 31.939 35.406 -3.467 RESID 64 (V): H 8.915 8.915 8.698 0.217 RESID 65 (Y): N 121.421 121.421 120.274 1.147 RESID 65 (Y): HA 5.893 5.893 5.131 0.762 RESID 65 (Y): CA 53.115 53.115 56.902 -3.787 RESID 65 (Y): CB 39.948 39.948 40.459 -0.511 RESID 65 (Y): H 8.207 8.207 7.914 0.293 RESID 66 (E): N 117.842 117.842 120.627 -2.785 RESID 66 (E): HA 4.793 4.793 4.355 0.438 RESID 66 (E): CB 30.949 30.949 31.685 -0.736 RESID 66 (E): H 8.875 8.875 9.367 -0.492 RESID 67 (E): N 125.220 125.220 119.330 5.890 RESID 67 (E): HA 4.084 4.084 4.833 -0.749 RESID 67 (E): CA 54.157 54.157 55.829 -1.672 RESID 67 (E): CB 27.697 27.697 32.829 -5.132 RESID 67 (E): H 9.033 9.033 8.011 1.022 RESID 68 (E): N 127.058 127.058 121.871 5.187 RESID 68 (E): HA 4.358 4.358 4.560 -0.202 RESID 68 (E): CA 53.193 53.193 56.018 -2.825 RESID 68 (E): CB 28.405 28.405 30.605 -2.200 RESID 68 (E): H 8.546 8.546 8.483 0.063 RESID 69 (V): N 125.782 125.782 125.686 0.096 RESID 69 (V): HA 4.046 4.046 4.257 -0.211 RESID 69 (V): CA 59.775 59.775 62.020 -2.245 RESID 69 (V): CB 30.174 30.174 31.903 -1.729 RESID 69 (V): H 8.422 8.422 8.531 -0.109 N HA C CA CB H RESID 4 (R): 3.128 ----- ----- ----- ----- 0.077 RESID 5 (K): 1.377 -0.145 ----- -3.201 -0.640 -0.483 RESID 6 (L): 3.043 -0.481 ----- -1.061 -4.569 0.646 RESID 7 (M): 3.667 -0.121 ----- -2.961 -2.462 0.107 RESID 8 (K): 4.455 -0.021 ----- -2.725 -1.674 0.900 RESID 9 (T): 7.014 -0.443 ----- -1.811 -3.261 0.848 RESID 10 (Q): 0.936 -0.659 ----- -1.912 -3.177 -0.047 RESID 11 (E): 1.910 -0.149 ----- -2.082 -3.112 1.039 RESID 12 (E): 0.839 -0.214 ----- -2.651 -1.921 0.089 RESID 13 (L): -1.794 -0.372 ----- -3.119 -1.817 -0.459 RESID 14 (T): -0.609 -0.719 ----- -2.503 -2.678 -0.152 RESID 15 (E): -0.828 -0.121 ----- -3.017 -2.738 -0.756 RESID 16 (I): -0.386 0.259 ----- -3.072 -1.678 -0.741 RESID 17 (V): 1.763 -0.716 ----- -1.316 -2.433 0.143 RESID 18 (R): 0.268 -0.597 ----- -2.090 -2.665 0.216 RESID 19 (D): -0.400 -0.195 ----- -2.473 -2.906 -0.261 RESID 20 (H): -1.491 -0.186 ----- -2.547 -3.471 -0.891 RESID 21 (F): -2.893 -0.237 ----- 0.011 -2.826 0.087 RESID 22 (S): -0.135 0.025 ----- -1.862 -2.307 -0.184 RESID 23 (D): -3.166 -0.069 ----- -3.461 -2.578 -1.002 RESID 24 (M): -0.262 -0.647 ----- -1.676 -2.163 -0.116 RESID 25 (G): 1.104 ----- ----- -2.221 ----- -0.015 RESID 26 (E): -1.761 0.096 ----- -1.647 -3.743 0.233 RESID 27 (I): 5.314 -0.486 ----- -0.268 -0.674 0.585 RESID 28 (A): 0.165 0.368 ----- -3.171 -2.022 0.651 RESID 29 (T): -3.401 -0.132 ----- -3.330 0.154 -0.151 RESID 30 (L): -0.018 0.091 ----- -2.029 -0.474 -0.373 RESID 31 (Y): -2.043 0.239 ----- -4.157 -1.014 -0.024 RESID 32 (V): 1.795 -0.067 ----- -2.071 -3.154 0.538 RESID 33 (Q): -0.014 0.212 ----- -2.551 -0.589 1.149 RESID 34 (V): 4.450 -0.121 ----- -1.734 0.114 0.486 RESID 35 (Y): 0.430 0.378 ----- -3.043 -1.740 0.015 RESID 36 (E): 1.231 0.182 ----- -3.743 -1.156 0.030 RESID 37 (S): 1.407 -0.075 ----- -1.587 -3.213 -0.049 RESID 38 (S): 1.830 -0.328 ----- -0.421 -3.955 0.644 RESID 39 (L): -2.369 -0.271 ----- -2.495 -2.221 -0.489 RESID 40 (E): -1.853 -0.757 ----- -1.218 -3.148 -0.718 RESID 41 (S): -7.303 0.612 ----- -4.744 -1.856 -1.012 RESID 42 (L): -4.048 0.489 ----- -3.211 1.842 0.340 RESID 43 (V): 1.626 -0.537 ----- -1.788 -2.139 0.960 RESID 44 (G): 5.970 ----- ----- -1.753 ----- -1.235 RESID 45 (G): 8.276 ----- ----- -2.668 ----- 0.818 RESID 46 (V): -1.408 0.019 ----- -3.300 -2.162 0.464 RESID 47 (I): 0.492 0.214 ----- ----- -1.829 0.586 RESID 48 (F): -0.226 0.225 ----- -1.218 -1.320 0.447 RESID 49 (E): 0.647 0.002 ----- -2.758 -2.615 0.752 RESID 50 (D): -4.034 -0.138 ----- -3.447 -2.729 -0.562 RESID 51 (G): -0.716 ----- ----- -2.766 ----- 0.142 RESID 52 (R): 0.290 -0.125 ----- 0.618 -1.891 0.277 RESID 53 (H): -4.676 0.049 ----- -2.491 -3.574 0.504 RESID 54 (Y): -2.275 0.773 ----- -2.776 -3.159 0.317 RESID 55 (T): -2.138 0.401 ----- -3.547 0.059 0.427 RESID 56 (F): ----- 1.294 ----- -5.118 3.613 ----- RESID 57 (V): -5.536 0.135 ----- -0.767 -1.609 0.481 RESID 58 (Y): 0.708 0.078 ----- -1.129 -1.713 0.767 RESID 59 (E): -4.382 0.035 ----- -2.087 -2.617 -0.564 RESID 60 (N): -2.726 0.184 ----- -4.824 -2.611 1.021 RESID 61 (E): -7.668 -1.062 ----- -1.296 -6.761 0.089 RESID 62 (D): -1.803 -0.215 ----- ----- -3.903 -0.772 RESID 63 (L): 1.285 -0.271 ----- -2.612 -2.357 -0.095 RESID 64 (V): 2.071 -0.127 ----- -2.420 -3.467 0.217 RESID 65 (Y): 1.147 0.762 ----- -3.787 -0.511 0.293 RESID 66 (E): -2.785 0.438 ----- ----- -0.736 -0.492 RESID 67 (E): 5.890 -0.749 ----- -1.672 -5.132 1.022 RESID 68 (E): 5.187 -0.202 ----- -2.825 -2.200 0.063 RESID 69 (V): 0.096 -0.211 ----- -2.245 -1.729 -0.109 DATA CS_STAT_INFO N RMS: 3.136 ppm Count: 66 Average Difference: -0.077 +/- 3.159 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 61 Average Difference: 0.072 +/- 0.418 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: 2.627 ppm Count: 62 Average Difference: 2.385 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 2.643 ppm Count: 61 Average Difference: 2.148 +/- 1.553 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 66 Average Difference: -0.097 +/- 0.567 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.996 120.996 120.319 0.677 RESID 3 (D): H 8.416 8.416 8.347 0.069 RESID 4 (R): N 120.957 120.957 119.948 1.009 RESID 4 (R): H 8.187 8.187 8.557 -0.370 RESID 5 (K): N 122.746 122.746 120.763 1.983 RESID 5 (K): HA 4.209 4.209 4.489 -0.280 RESID 5 (K): CA 53.562 53.562 56.376 -2.813 RESID 5 (K): CB 30.595 30.595 33.378 -2.783 RESID 5 (K): H 8.223 8.223 8.056 0.167 RESID 6 (L): N 124.432 124.432 123.267 1.165 RESID 6 (L): HA 4.345 4.345 4.758 -0.413 RESID 6 (L): CA 52.051 52.051 54.259 -2.208 RESID 6 (L): CB 39.833 39.833 43.107 -3.274 RESID 6 (L): H 8.258 8.258 8.348 -0.090 RESID 7 (M): N 122.420 122.420 120.062 2.358 RESID 7 (M): HA 4.529 4.529 4.707 -0.178 RESID 7 (M): CA 52.288 52.288 53.690 -1.402 RESID 7 (M): CB 30.827 30.827 33.113 -2.286 RESID 7 (M): H 8.284 8.284 8.233 0.051 RESID 8 (K): N 124.204 124.204 121.156 3.048 RESID 8 (K): HA 4.461 4.461 4.505 -0.044 RESID 8 (K): CA 53.986 53.986 56.941 -2.955 RESID 8 (K): CB 31.771 31.771 33.224 -1.453 RESID 8 (K): H 9.420 9.420 8.595 0.825 RESID 9 (T): N 113.488 113.488 106.855 6.633 RESID 9 (T): HA 4.366 4.366 4.869 -0.503 RESID 9 (T): CA 57.964 57.964 59.495 -1.531 RESID 9 (T): CB 68.912 68.912 72.249 -3.337 RESID 9 (T): H 8.817 8.817 7.952 0.865 RESID 10 (Q): N 121.509 121.509 121.495 0.014 RESID 10 (Q): HA 3.012 3.012 3.402 -0.390 RESID 10 (Q): CA 57.666 57.666 60.005 -2.339 RESID 10 (Q): CB 24.850 24.850 27.945 -3.095 RESID 10 (Q): H 8.586 8.586 8.489 0.097 RESID 11 (E): N 121.406 121.406 119.302 2.104 RESID 11 (E): HA 3.801 3.801 3.885 -0.084 RESID 11 (E): CA 57.739 57.739 59.652 -1.913 RESID 11 (E): CB 26.332 26.332 29.146 -2.814 RESID 11 (E): H 8.998 8.998 8.532 0.466 RESID 12 (E): N 120.601 120.601 119.515 1.086 RESID 12 (E): HA 3.864 3.864 4.026 -0.162 RESID 12 (E): CA 56.542 56.542 59.304 -2.762 RESID 12 (E): CB 27.796 27.796 29.678 -1.882 RESID 12 (E): H 7.688 7.688 7.523 0.165 RESID 13 (L): N 117.867 117.867 119.341 -1.474 RESID 13 (L): HA 3.755 3.755 4.173 -0.418 RESID 13 (L): CA 54.855 54.855 57.901 -3.046 RESID 13 (L): CB 40.140 40.140 40.821 -0.681 RESID 13 (L): H 8.172 8.172 8.401 -0.229 RESID 14 (T): N 115.136 115.136 115.130 0.006 RESID 14 (T): HA 3.256 3.256 4.124 -0.868 RESID 14 (T): CA 64.768 64.768 67.038 -2.270 RESID 14 (T): CB 65.545 65.545 68.393 -2.848 RESID 14 (T): H 8.166 8.166 8.602 -0.436 RESID 15 (E): N 120.674 120.674 122.574 -1.900 RESID 15 (E): HA 3.857 3.857 4.181 -0.324 RESID 15 (E): CA 56.467 56.467 59.161 -2.694 RESID 15 (E): CB 26.370 26.370 29.252 -2.882 RESID 15 (E): H 7.504 7.504 8.117 -0.613 RESID 16 (I): N 119.946 119.946 120.699 -0.753 RESID 16 (I): HA 3.602 3.602 3.686 -0.084 RESID 16 (I): CA 62.428 62.428 65.553 -3.125 RESID 16 (I): CB 35.913 35.913 37.945 -2.032 RESID 16 (I): H 7.162 7.162 8.641 -1.479 RESID 17 (V): N 120.087 120.087 117.473 2.614 RESID 17 (V): HA 3.001 3.001 3.696 -0.695 RESID 17 (V): CA 64.706 64.706 66.029 -1.323 RESID 17 (V): CB 28.391 28.391 31.758 -3.367 RESID 17 (V): H 7.539 7.539 7.808 -0.269 RESID 18 (R): N 121.099 121.099 121.309 -0.210 RESID 18 (R): HA 3.438 3.438 3.994 -0.556 RESID 18 (R): CA 57.834 57.834 59.914 -2.080 RESID 18 (R): CB 27.388 27.388 30.138 -2.750 RESID 18 (R): H 8.708 8.708 8.433 0.275 RESID 19 (D): N 118.955 118.955 116.547 2.408 RESID 19 (D): HA 4.215 4.215 4.505 -0.290 RESID 19 (D): CA 54.604 54.604 56.416 -1.812 RESID 19 (D): CB 37.705 37.705 40.871 -3.166 RESID 19 (D): H 8.286 8.286 8.203 0.083 RESID 20 (H): N 116.419 116.419 115.449 0.970 RESID 20 (H): HA 4.147 4.147 4.669 -0.522 RESID 20 (H): CA 56.243 56.243 56.301 -0.058 RESID 20 (H): CB 26.196 26.196 31.152 -4.956 RESID 20 (H): H 7.532 7.532 7.850 -0.318 RESID 21 (F): N 116.347 116.347 118.238 -1.891 RESID 21 (F): HA 4.463 4.463 4.801 -0.338 RESID 21 (F): CA 58.279 58.279 57.838 0.441 RESID 21 (F): CB 36.780 36.780 41.990 -5.210 RESID 21 (F): H 7.983 7.983 8.215 -0.232 RESID 22 (S): N 116.555 116.555 116.656 -0.101 RESID 22 (S): HA 4.541 4.541 4.359 0.182 RESID 22 (S): CA 59.013 59.013 60.598 -1.585 RESID 22 (S): CB 60.225 60.225 63.374 -3.149 RESID 22 (S): H 8.578 8.578 8.331 0.247 RESID 23 (D): N 118.564 118.564 119.713 -1.149 RESID 23 (D): HA 4.581 4.581 4.803 -0.222 RESID 23 (D): CA 52.796 52.796 54.556 -1.760 RESID 23 (D): CB 38.460 38.460 41.333 -2.873 RESID 23 (D): H 7.246 7.246 8.402 -1.156 RESID 24 (M): N 116.378 116.378 117.575 -1.197 RESID 24 (M): HA 4.207 4.207 4.684 -0.477 RESID 24 (M): CA 53.696 53.696 55.822 -2.126 RESID 24 (M): CB 32.101 32.101 34.231 -2.130 RESID 24 (M): H 7.958 7.958 8.209 -0.251 RESID 25 (G): N 107.470 107.470 109.158 -1.688 RESID 25 (G): CA 42.230 42.230 45.038 -2.808 RESID 25 (G): H 7.475 7.475 7.577 -0.102 RESID 26 (E): N 117.869 117.869 120.934 -3.065 RESID 26 (E): HA 4.452 4.452 4.292 0.160 RESID 26 (E): CA 52.851 52.851 54.836 -1.985 RESID 26 (E): CB 27.412 27.412 29.450 -2.038 RESID 26 (E): H 8.397 8.397 7.549 0.848 RESID 27 (I): N 129.460 129.460 123.534 5.926 RESID 27 (I): HA 3.206 3.206 3.741 -0.535 RESID 27 (I): CA 61.133 61.133 62.779 -1.647 RESID 27 (I): CB 36.987 36.987 38.102 -1.115 RESID 27 (I): H 8.980 8.980 8.082 0.898 RESID 28 (A): N 131.875 131.875 129.644 2.231 RESID 28 (A): HA 4.492 4.492 4.598 -0.106 RESID 28 (A): CA 50.949 50.949 52.887 -1.938 RESID 28 (A): CB 17.101 17.101 20.958 -3.857 RESID 28 (A): H 9.208 9.208 8.955 0.253 RESID 29 (T): N 112.070 112.070 116.288 -4.218 RESID 29 (T): HA 4.346 4.346 4.474 -0.128 RESID 29 (T): CA 58.963 58.963 61.526 -2.563 RESID 29 (T): CB 69.475 69.475 70.154 -0.680 RESID 29 (T): H 7.803 7.803 8.111 -0.308 RESID 30 (L): N 129.754 129.754 129.387 0.367 RESID 30 (L): HA 4.878 4.878 4.602 0.276 RESID 30 (L): CA 52.316 52.316 55.146 -2.830 RESID 30 (L): CB 42.195 42.195 41.654 0.541 RESID 30 (L): H 8.388 8.388 8.552 -0.164 RESID 31 (Y): N 124.642 124.642 125.698 -1.056 RESID 31 (Y): HA 5.108 5.108 4.798 0.310 RESID 31 (Y): CA 52.174 52.174 55.898 -3.724 RESID 31 (Y): CB 38.406 38.406 39.866 -1.460 RESID 31 (Y): H 8.837 8.837 8.620 0.217 RESID 32 (V): N 121.165 121.165 119.620 1.545 RESID 32 (V): HA 4.083 4.083 4.124 -0.041 RESID 32 (V): CA 59.645 59.645 60.926 -1.281 RESID 32 (V): CB 32.016 32.016 34.348 -2.332 RESID 32 (V): H 8.684 8.684 8.086 0.598 RESID 33 (Q): N 126.911 126.911 123.561 3.350 RESID 33 (Q): HA 4.462 4.462 4.447 0.015 RESID 33 (Q): CA 54.266 54.266 55.736 -1.470 RESID 33 (Q): CB 28.717 28.717 29.626 -0.909 RESID 33 (Q): H 9.633 9.633 8.448 1.185 RESID 34 (V): N 117.041 117.041 119.519 -2.478 RESID 34 (V): HA 4.313 4.313 4.366 -0.053 RESID 34 (V): CA 59.270 59.270 61.895 -2.625 RESID 34 (V): CB 33.725 33.725 34.094 -0.369 RESID 34 (V): H 7.840 7.840 7.377 0.463 RESID 35 (Y): N 128.263 128.263 129.226 -0.963 RESID 35 (Y): HA 5.415 5.415 4.887 0.528 RESID 35 (Y): CA 52.594 52.594 55.010 -2.416 RESID 35 (Y): CB 38.583 38.583 39.534 -0.951 RESID 35 (Y): H 8.580 8.580 8.590 -0.010 RESID 36 (E): N 129.574 129.574 128.785 0.789 RESID 36 (E): HA 4.403 4.403 4.231 0.172 RESID 36 (E): CA 51.421 51.421 54.785 -3.364 RESID 36 (E): CB 28.035 28.035 29.266 -1.231 RESID 36 (E): H 8.118 8.118 8.227 -0.109 RESID 37 (S): N 121.805 121.805 121.862 -0.057 RESID 37 (S): HA 3.754 3.754 3.583 0.171 RESID 37 (S): CA 57.817 57.817 59.643 -1.826 RESID 37 (S): CB 60.041 60.041 62.707 -2.666 RESID 37 (S): H 8.312 8.312 8.089 0.223 RESID 38 (S): N 116.337 116.337 114.598 1.739 RESID 38 (S): HA 4.214 4.214 4.604 -0.390 RESID 38 (S): CA 58.237 58.237 58.312 -0.075 RESID 38 (S): CB 60.243 60.243 63.958 -3.715 RESID 38 (S): H 8.389 8.389 8.209 0.180 RESID 39 (L): N 119.070 119.070 119.807 -0.737 RESID 39 (L): HA 4.414 4.414 4.608 -0.194 RESID 39 (L): CA 51.365 51.365 53.423 -2.058 RESID 39 (L): CB 40.504 40.504 45.553 -5.049 RESID 39 (L): H 6.905 6.905 7.270 -0.365 RESID 40 (E): N 118.837 118.837 120.646 -1.809 RESID 40 (E): HA 3.781 3.781 4.653 -0.872 RESID 40 (E): CA 54.621 54.621 55.931 -1.310 RESID 40 (E): CB 26.307 26.307 29.172 -2.865 RESID 40 (E): H 7.814 7.814 8.697 -0.883 RESID 41 (S): N 110.546 110.546 117.272 -6.726 RESID 41 (S): HA 5.730 5.730 5.125 0.605 RESID 41 (S): CA 52.696 52.696 57.232 -4.536 RESID 41 (S): CB 63.820 63.820 65.904 -2.084 RESID 41 (S): H 7.452 7.452 8.123 -0.671 RESID 42 (L): N 124.649 124.649 128.411 -3.762 RESID 42 (L): HA 5.384 5.384 5.287 0.097 RESID 42 (L): CA 51.231 51.231 54.616 -3.385 RESID 42 (L): CB 46.451 46.451 45.592 0.859 RESID 42 (L): H 9.281 9.281 8.279 1.002 RESID 43 (V): N 125.093 125.093 124.572 0.521 RESID 43 (V): HA 4.629 4.629 5.139 -0.510 RESID 43 (V): CA 58.185 58.185 60.434 -2.248 RESID 43 (V): CB 33.136 33.136 35.398 -2.263 RESID 43 (V): H 8.849 8.849 8.694 0.155 RESID 44 (G): N 114.807 114.807 113.056 1.751 RESID 44 (G): CA 43.685 43.685 45.146 -1.461 RESID 44 (G): H 7.156 7.156 9.123 -1.967 RESID 45 (G): N 117.443 117.443 111.316 6.127 RESID 45 (G): CA 43.268 43.268 45.656 -2.388 RESID 45 (G): H 8.582 8.582 8.425 0.157 RESID 46 (V): N 117.075 117.075 112.546 4.529 RESID 46 (V): HA 4.726 4.726 5.065 -0.339 RESID 46 (V): CA 56.843 56.843 59.499 -2.656 RESID 46 (V): CB 33.568 33.568 35.485 -1.917 RESID 46 (V): H 8.875 8.875 8.891 -0.016 RESID 47 (I): N 125.899 125.899 120.480 5.419 RESID 47 (I): HA 4.778 4.778 4.317 0.461 RESID 47 (I): CB 37.664 37.664 39.718 -2.054 RESID 47 (I): H 8.765 8.765 8.283 0.482 RESID 48 (F): N 126.624 126.624 126.954 -0.330 RESID 48 (F): HA 4.777 4.777 4.828 -0.051 RESID 48 (F): CA 56.162 56.162 56.022 0.140 RESID 48 (F): CB 38.742 38.742 39.826 -1.084 RESID 48 (F): H 9.269 9.269 8.385 0.884 RESID 49 (E): N 123.550 123.550 120.569 2.981 RESID 49 (E): HA 4.021 4.021 4.034 -0.013 RESID 49 (E): CA 56.574 56.574 59.346 -2.772 RESID 49 (E): CB 26.939 26.939 29.577 -2.638 RESID 49 (E): H 9.331 9.331 8.525 0.806 RESID 50 (D): N 113.383 113.383 116.879 -3.496 RESID 50 (D): HA 4.443 4.443 4.750 -0.307 RESID 50 (D): CA 51.307 51.307 53.838 -2.531 RESID 50 (D): CB 38.062 38.062 41.531 -3.469 RESID 50 (D): H 7.674 7.674 8.066 -0.392 RESID 51 (G): N 107.745 107.745 108.997 -1.252 RESID 51 (G): CA 42.245 42.245 45.391 -3.146 RESID 51 (G): H 7.884 7.884 8.133 -0.249 RESID 52 (R): N 120.713 120.713 119.656 1.057 RESID 52 (R): HA 4.292 4.292 4.226 0.066 RESID 52 (R): CA 55.314 55.314 54.611 0.702 RESID 52 (R): CB 29.759 29.759 30.958 -1.199 RESID 52 (R): H 7.880 7.880 7.864 0.016 RESID 53 (H): N 120.216 120.216 124.531 -4.315 RESID 53 (H): HA 5.671 5.671 4.958 0.713 RESID 53 (H): CA 50.579 50.579 54.664 -4.085 RESID 53 (H): CB 29.165 29.165 31.238 -2.072 RESID 53 (H): H 8.961 8.961 8.497 0.464 RESID 54 (Y): N 121.480 121.480 126.696 -5.216 RESID 54 (Y): HA 5.574 5.574 4.767 0.807 RESID 54 (Y): CA 53.397 53.397 56.500 -3.103 RESID 54 (Y): CB 39.788 39.788 41.469 -1.681 RESID 54 (Y): H 9.259 9.259 9.455 -0.196 RESID 55 (T): N 113.818 113.818 118.233 -4.415 RESID 55 (T): HA 5.013 5.013 4.313 0.700 RESID 55 (T): CA 57.994 57.994 63.239 -5.245 RESID 55 (T): CB 67.733 67.733 69.642 -1.909 RESID 55 (T): H 9.242 9.242 8.746 0.496 RESID 56 (F): HA 5.987 5.987 5.142 0.845 RESID 56 (F): CA 53.946 53.946 57.110 -3.164 RESID 56 (F): CB 42.416 42.416 42.918 -0.502 RESID 57 (V): N 120.407 120.407 127.218 -6.811 RESID 57 (V): HA 4.683 4.683 4.592 0.091 RESID 57 (V): CA 59.696 59.696 60.886 -1.190 RESID 57 (V): CB 33.227 33.227 34.890 -1.663 RESID 57 (V): H 9.076 9.076 8.953 0.123 RESID 58 (Y): N 131.325 131.325 130.642 0.683 RESID 58 (Y): HA 5.504 5.504 5.196 0.308 RESID 58 (Y): CA 53.883 53.883 54.146 -0.263 RESID 58 (Y): CB 38.558 38.558 39.117 -0.559 RESID 58 (Y): H 9.821 9.821 9.205 0.616 RESID 59 (E): N 123.904 123.904 127.210 -3.306 RESID 59 (E): HA 4.519 4.519 4.431 0.088 RESID 59 (E): CA 52.718 52.718 55.064 -2.346 RESID 59 (E): CB 29.084 29.084 28.373 0.711 RESID 59 (E): H 8.182 8.182 8.474 -0.292 RESID 60 (N): N 123.227 123.227 123.734 -0.507 RESID 60 (N): HA 4.247 4.247 4.111 0.136 RESID 60 (N): CA 51.876 51.876 55.834 -3.958 RESID 60 (N): CB 34.949 34.949 37.638 -2.689 RESID 60 (N): H 9.566 9.566 8.372 1.194 RESID 61 (E): N 107.647 107.647 116.106 -8.459 RESID 61 (E): HA 3.500 3.500 4.286 -0.786 RESID 61 (E): CA 54.765 54.765 55.821 -1.056 RESID 61 (E): CB 25.167 25.167 32.015 -6.848 RESID 61 (E): H 8.387 8.387 8.052 0.335 RESID 62 (D): N 119.350 119.350 123.091 -3.741 RESID 62 (D): HA 4.724 4.724 4.719 0.005 RESID 62 (D): CB 41.251 41.251 41.767 -0.517 RESID 62 (D): H 7.314 7.314 8.013 -0.699 RESID 63 (L): N 123.998 123.998 127.417 -3.419 RESID 63 (L): HA 5.037 5.037 4.912 0.125 RESID 63 (L): CA 51.075 51.075 54.032 -2.957 RESID 63 (L): CB 42.312 42.312 42.883 -0.571 RESID 63 (L): H 8.226 8.226 8.655 -0.429 RESID 64 (V): N 127.167 127.167 126.637 0.530 RESID 64 (V): HA 4.361 4.361 4.297 0.064 RESID 64 (V): CA 58.470 58.470 60.026 -1.556 RESID 64 (V): CB 31.939 31.939 34.712 -2.773 RESID 64 (V): H 8.915 8.915 8.586 0.329 RESID 65 (Y): N 121.421 121.421 119.561 1.860 RESID 65 (Y): HA 5.893 5.893 4.945 0.948 RESID 65 (Y): CA 53.115 53.115 57.055 -3.940 RESID 65 (Y): CB 39.948 39.948 39.737 0.211 RESID 65 (Y): H 8.207 8.207 8.085 0.122 RESID 66 (E): N 117.842 117.842 119.492 -1.650 RESID 66 (E): HA 4.793 4.793 4.648 0.145 RESID 66 (E): CB 30.949 30.949 31.822 -0.873 RESID 66 (E): H 8.875 8.875 9.069 -0.194 RESID 67 (E): N 125.220 125.220 121.104 4.116 RESID 67 (E): HA 4.084 4.084 4.728 -0.644 RESID 67 (E): CA 54.157 54.157 56.682 -2.525 RESID 67 (E): CB 27.697 27.697 32.555 -4.858 RESID 67 (E): H 9.033 9.033 8.212 0.821 RESID 68 (E): N 127.058 127.058 123.539 3.519 RESID 68 (E): HA 4.358 4.358 4.567 -0.209 RESID 68 (E): CA 53.193 53.193 55.361 -2.168 RESID 68 (E): CB 28.405 28.405 30.399 -1.994 RESID 68 (E): H 8.546 8.546 8.332 0.214 RESID 69 (V): N 125.782 125.782 121.012 4.770 RESID 69 (V): HA 4.046 4.046 4.472 -0.426 RESID 69 (V): CA 59.775 59.775 61.947 -2.172 RESID 69 (V): CB 30.174 30.174 32.190 -2.016 RESID 69 (V): H 8.422 8.422 8.336 0.086 N HA C CA CB H RESID 4 (R): 1.009 ----- ----- ----- ----- -0.370 RESID 5 (K): 1.983 -0.280 ----- -2.813 -2.783 0.167 RESID 6 (L): 1.165 -0.413 ----- -2.208 -3.274 -0.090 RESID 7 (M): 2.358 -0.178 ----- -1.402 -2.286 0.051 RESID 8 (K): 3.048 -0.044 ----- -2.955 -1.453 0.825 RESID 9 (T): 6.633 -0.503 ----- -1.531 -3.337 0.865 RESID 10 (Q): 0.014 -0.390 ----- -2.339 -3.095 0.097 RESID 11 (E): 2.104 -0.084 ----- -1.913 -2.814 0.466 RESID 12 (E): 1.086 -0.162 ----- -2.762 -1.882 0.165 RESID 13 (L): -1.474 -0.418 ----- -3.046 -0.681 -0.229 RESID 14 (T): 0.006 -0.868 ----- -2.270 -2.848 -0.436 RESID 15 (E): -1.900 -0.324 ----- -2.694 -2.882 -0.613 RESID 16 (I): -0.753 -0.084 ----- -3.125 -2.032 -1.479 RESID 17 (V): 2.614 -0.695 ----- -1.323 -3.367 -0.269 RESID 18 (R): -0.210 -0.556 ----- -2.080 -2.750 0.275 RESID 19 (D): 2.408 -0.290 ----- -1.812 -3.166 0.083 RESID 20 (H): 0.970 -0.522 ----- -0.058 -4.956 -0.318 RESID 21 (F): -1.891 -0.338 ----- 0.441 -5.210 -0.232 RESID 22 (S): -0.101 0.182 ----- -1.585 -3.149 0.247 RESID 23 (D): -1.149 -0.222 ----- -1.760 -2.873 -1.156 RESID 24 (M): -1.197 -0.477 ----- -2.126 -2.130 -0.251 RESID 25 (G): -1.688 ----- ----- -2.808 ----- -0.102 RESID 26 (E): -3.065 0.160 ----- -1.985 -2.038 0.848 RESID 27 (I): 5.926 -0.535 ----- -1.647 -1.115 0.898 RESID 28 (A): 2.231 -0.106 ----- -1.938 -3.857 0.253 RESID 29 (T): -4.218 -0.128 ----- -2.563 -0.680 -0.308 RESID 30 (L): 0.367 0.276 ----- -2.830 0.541 -0.164 RESID 31 (Y): -1.056 0.310 ----- -3.724 -1.460 0.217 RESID 32 (V): 1.545 -0.041 ----- -1.281 -2.332 0.598 RESID 33 (Q): 3.350 0.015 ----- -1.470 -0.909 1.185 RESID 34 (V): -2.478 -0.053 ----- -2.625 -0.369 0.463 RESID 35 (Y): -0.963 0.528 ----- -2.416 -0.951 -0.010 RESID 36 (E): 0.789 0.172 ----- -3.364 -1.231 -0.109 RESID 37 (S): -0.057 0.171 ----- -1.826 -2.666 0.223 RESID 38 (S): 1.739 -0.390 ----- -0.075 -3.715 0.180 RESID 39 (L): -0.737 -0.194 ----- -2.058 -5.049 -0.365 RESID 40 (E): -1.809 -0.872 ----- -1.310 -2.865 -0.883 RESID 41 (S): -6.726 0.605 ----- -4.536 -2.084 -0.671 RESID 42 (L): -3.762 0.097 ----- -3.385 0.859 1.002 RESID 43 (V): 0.521 -0.510 ----- -2.248 -2.263 0.155 RESID 44 (G): 1.751 ----- ----- -1.461 ----- -1.967 RESID 45 (G): 6.127 ----- ----- -2.388 ----- 0.157 RESID 46 (V): 4.529 -0.339 ----- -2.656 -1.917 -0.016 RESID 47 (I): 5.419 0.461 ----- ----- -2.054 0.482 RESID 48 (F): -0.330 -0.051 ----- 0.140 -1.084 0.884 RESID 49 (E): 2.981 -0.013 ----- -2.772 -2.638 0.806 RESID 50 (D): -3.496 -0.307 ----- -2.531 -3.469 -0.392 RESID 51 (G): -1.252 ----- ----- -3.146 ----- -0.249 RESID 52 (R): 1.057 0.066 ----- 0.702 -1.199 0.016 RESID 53 (H): -4.315 0.713 ----- -4.085 -2.072 0.464 RESID 54 (Y): -5.216 0.807 ----- -3.103 -1.681 -0.196 RESID 55 (T): -4.415 0.700 ----- -5.245 -1.909 0.496 RESID 56 (F): ----- 0.845 ----- -3.164 -0.502 ----- RESID 57 (V): -6.811 0.091 ----- -1.190 -1.663 0.123 RESID 58 (Y): 0.683 0.308 ----- -0.263 -0.559 0.616 RESID 59 (E): -3.306 0.088 ----- -2.346 0.711 -0.292 RESID 60 (N): -0.507 0.136 ----- -3.958 -2.689 1.194 RESID 61 (E): -8.459 -0.786 ----- -1.056 -6.848 0.335 RESID 62 (D): -3.741 0.005 ----- ----- -0.517 -0.699 RESID 63 (L): -3.419 0.125 ----- -2.957 -0.571 -0.429 RESID 64 (V): 0.530 0.064 ----- -1.556 -2.773 0.329 RESID 65 (Y): 1.860 0.948 ----- -3.940 0.211 0.122 RESID 66 (E): -1.650 0.145 ----- ----- -0.873 -0.194 RESID 67 (E): 4.116 -0.644 ----- -2.525 -4.858 0.821 RESID 68 (E): 3.519 -0.209 ----- -2.168 -1.994 0.214 RESID 69 (V): 4.770 -0.426 ----- -2.172 -2.016 0.086 DATA CS_STAT_INFO N RMS: 3.139 ppm Count: 66 Average Difference: 0.034 +/- 3.163 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 61 Average Difference: 0.073 +/- 0.420 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: 2.489 ppm Count: 62 Average Difference: 2.214 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 2.618 ppm Count: 61 Average Difference: 2.166 +/- 1.483 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 66 Average Difference: -0.060 +/- 0.585 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.996 120.996 118.196 2.800 RESID 3 (D): H 8.416 8.416 7.915 0.501 RESID 4 (R): N 120.957 120.957 118.399 2.558 RESID 4 (R): H 8.187 8.187 8.083 0.104 RESID 5 (K): N 122.746 122.746 121.761 0.985 RESID 5 (K): HA 4.209 4.209 4.478 -0.269 RESID 5 (K): CA 53.562 53.562 56.409 -2.847 RESID 5 (K): CB 30.595 30.595 33.029 -2.434 RESID 5 (K): H 8.223 8.223 8.064 0.159 RESID 6 (L): N 124.432 124.432 123.797 0.635 RESID 6 (L): HA 4.345 4.345 4.645 -0.300 RESID 6 (L): CA 52.051 52.051 53.941 -1.890 RESID 6 (L): CB 39.833 39.833 43.087 -3.254 RESID 6 (L): H 8.258 8.258 8.320 -0.062 RESID 7 (M): N 122.420 122.420 118.994 3.426 RESID 7 (M): HA 4.529 4.529 4.612 -0.083 RESID 7 (M): CA 52.288 52.288 54.848 -2.560 RESID 7 (M): CB 30.827 30.827 32.736 -1.909 RESID 7 (M): H 8.284 8.284 8.308 -0.024 RESID 8 (K): N 124.204 124.204 121.318 2.886 RESID 8 (K): HA 4.461 4.461 4.220 0.241 RESID 8 (K): CA 53.986 53.986 56.767 -2.781 RESID 8 (K): CB 31.771 31.771 33.197 -1.426 RESID 8 (K): H 9.420 9.420 8.426 0.994 RESID 9 (T): N 113.488 113.488 110.418 3.070 RESID 9 (T): HA 4.366 4.366 4.624 -0.258 RESID 9 (T): CA 57.964 57.964 60.233 -2.269 RESID 9 (T): CB 68.912 68.912 71.899 -2.987 RESID 9 (T): H 8.817 8.817 7.894 0.923 RESID 10 (Q): N 121.509 121.509 121.486 0.023 RESID 10 (Q): HA 3.012 3.012 3.761 -0.749 RESID 10 (Q): CA 57.666 57.666 60.135 -2.469 RESID 10 (Q): CB 24.850 24.850 27.921 -3.071 RESID 10 (Q): H 8.586 8.586 8.565 0.021 RESID 11 (E): N 121.406 121.406 118.667 2.739 RESID 11 (E): HA 3.801 3.801 3.916 -0.115 RESID 11 (E): CA 57.739 57.739 60.012 -2.273 RESID 11 (E): CB 26.332 26.332 29.188 -2.856 RESID 11 (E): H 8.998 8.998 8.745 0.253 RESID 12 (E): N 120.601 120.601 119.389 1.212 RESID 12 (E): HA 3.864 3.864 3.997 -0.133 RESID 12 (E): CA 56.542 56.542 59.181 -2.639 RESID 12 (E): CB 27.796 27.796 29.652 -1.856 RESID 12 (E): H 7.688 7.688 7.564 0.124 RESID 13 (L): N 117.867 117.867 119.713 -1.846 RESID 13 (L): HA 3.755 3.755 3.797 -0.042 RESID 13 (L): CA 54.855 54.855 57.992 -3.137 RESID 13 (L): CB 40.140 40.140 41.555 -1.415 RESID 13 (L): H 8.172 8.172 8.168 0.004 RESID 14 (T): N 115.136 115.136 116.058 -0.922 RESID 14 (T): HA 3.256 3.256 3.840 -0.584 RESID 14 (T): CA 64.768 64.768 67.346 -2.578 RESID 14 (T): CB 65.545 65.545 68.715 -3.170 RESID 14 (T): H 8.166 8.166 8.141 0.025 RESID 15 (E): N 120.674 120.674 120.833 -0.159 RESID 15 (E): HA 3.857 3.857 4.033 -0.176 RESID 15 (E): CA 56.467 56.467 59.294 -2.827 RESID 15 (E): CB 26.370 26.370 29.262 -2.892 RESID 15 (E): H 7.504 7.504 8.193 -0.689 RESID 16 (I): N 119.946 119.946 121.058 -1.112 RESID 16 (I): HA 3.602 3.602 3.378 0.224 RESID 16 (I): CA 62.428 62.428 65.538 -3.110 RESID 16 (I): CB 35.913 35.913 37.536 -1.623 RESID 16 (I): H 7.162 7.162 8.311 -1.149 RESID 17 (V): N 120.087 120.087 118.820 1.267 RESID 17 (V): HA 3.001 3.001 3.243 -0.242 RESID 17 (V): CA 64.706 64.706 66.282 -1.576 RESID 17 (V): CB 28.391 28.391 31.007 -2.616 RESID 17 (V): H 7.539 7.539 7.122 0.417 RESID 18 (R): N 121.099 121.099 120.661 0.438 RESID 18 (R): HA 3.438 3.438 4.017 -0.579 RESID 18 (R): CA 57.834 57.834 60.354 -2.520 RESID 18 (R): CB 27.388 27.388 30.028 -2.640 RESID 18 (R): H 8.708 8.708 8.607 0.102 RESID 19 (D): N 118.955 118.955 117.224 1.731 RESID 19 (D): HA 4.215 4.215 4.466 -0.251 RESID 19 (D): CA 54.604 54.604 56.851 -2.247 RESID 19 (D): CB 37.705 37.705 40.840 -3.135 RESID 19 (D): H 8.286 8.286 8.172 0.114 RESID 20 (H): N 116.419 116.419 117.477 -1.058 RESID 20 (H): HA 4.147 4.147 4.460 -0.313 RESID 20 (H): CA 56.243 56.243 57.439 -1.196 RESID 20 (H): CB 26.196 26.196 29.971 -3.775 RESID 20 (H): H 7.532 7.532 8.116 -0.584 RESID 21 (F): N 116.347 116.347 121.214 -4.867 RESID 21 (F): HA 4.463 4.463 4.629 -0.166 RESID 21 (F): CA 58.279 58.279 58.199 0.080 RESID 21 (F): CB 36.780 36.780 39.102 -2.322 RESID 21 (F): H 7.983 7.983 8.844 -0.861 RESID 22 (S): N 116.555 116.555 115.482 1.073 RESID 22 (S): HA 4.541 4.541 4.237 0.304 RESID 22 (S): CA 59.013 59.013 60.990 -1.977 RESID 22 (S): CB 60.225 60.225 62.878 -2.653 RESID 22 (S): H 8.578 8.578 8.467 0.111 RESID 23 (D): N 118.564 118.564 119.206 -0.642 RESID 23 (D): HA 4.581 4.581 4.733 -0.152 RESID 23 (D): CA 52.796 52.796 55.109 -2.313 RESID 23 (D): CB 38.460 38.460 41.630 -3.170 RESID 23 (D): H 7.246 7.246 7.880 -0.634 RESID 24 (M): N 116.378 116.378 118.462 -2.084 RESID 24 (M): HA 4.207 4.207 4.728 -0.521 RESID 24 (M): CA 53.696 53.696 55.875 -2.179 RESID 24 (M): CB 32.101 32.101 33.978 -1.877 RESID 24 (M): H 7.958 7.958 8.238 -0.280 RESID 25 (G): N 107.470 107.470 108.970 -1.500 RESID 25 (G): CA 42.230 42.230 44.779 -2.549 RESID 25 (G): H 7.475 7.475 7.397 0.078 RESID 26 (E): N 117.869 117.869 120.185 -2.316 RESID 26 (E): HA 4.452 4.452 4.264 0.188 RESID 26 (E): CA 52.851 52.851 54.665 -1.814 RESID 26 (E): CB 27.412 27.412 30.719 -3.307 RESID 26 (E): H 8.397 8.397 8.215 0.182 RESID 27 (I): N 129.460 129.460 124.256 5.204 RESID 27 (I): HA 3.206 3.206 3.072 0.134 RESID 27 (I): CA 61.133 61.133 62.781 -1.648 RESID 27 (I): CB 36.987 36.987 37.706 -0.719 RESID 27 (I): H 8.980 8.980 8.309 0.670 RESID 28 (A): N 131.875 131.875 131.974 -0.099 RESID 28 (A): HA 4.492 4.492 4.329 0.163 RESID 28 (A): CA 50.949 50.949 53.922 -2.973 RESID 28 (A): CB 17.101 17.101 19.627 -2.526 RESID 28 (A): H 9.208 9.208 8.601 0.607 RESID 29 (T): N 112.070 112.070 115.264 -3.194 RESID 29 (T): HA 4.346 4.346 4.560 -0.214 RESID 29 (T): CA 58.963 58.963 61.912 -2.949 RESID 29 (T): CB 69.475 69.475 69.660 -0.185 RESID 29 (T): H 7.803 7.803 7.868 -0.065 RESID 30 (L): N 129.754 129.754 129.934 -0.180 RESID 30 (L): HA 4.878 4.878 4.715 0.163 RESID 30 (L): CA 52.316 52.316 54.878 -2.562 RESID 30 (L): CB 42.195 42.195 44.159 -1.964 RESID 30 (L): H 8.388 8.388 8.771 -0.383 RESID 31 (Y): N 124.642 124.642 125.236 -0.594 RESID 31 (Y): HA 5.108 5.108 5.038 0.070 RESID 31 (Y): CA 52.174 52.174 55.755 -3.580 RESID 31 (Y): CB 38.406 38.406 39.485 -1.079 RESID 31 (Y): H 8.837 8.837 8.209 0.628 RESID 32 (V): N 121.165 121.165 119.087 2.078 RESID 32 (V): HA 4.083 4.083 4.393 -0.310 RESID 32 (V): CA 59.645 59.645 59.897 -0.252 RESID 32 (V): CB 32.016 32.016 34.147 -2.131 RESID 32 (V): H 8.684 8.684 8.310 0.374 RESID 33 (Q): N 126.911 126.911 127.618 -0.707 RESID 33 (Q): HA 4.462 4.462 4.290 0.172 RESID 33 (Q): CA 54.266 54.266 56.108 -1.842 RESID 33 (Q): CB 28.717 28.717 29.442 -0.725 RESID 33 (Q): H 9.633 9.633 8.388 1.245 RESID 34 (V): N 117.041 117.041 117.276 -0.235 RESID 34 (V): HA 4.313 4.313 4.270 0.043 RESID 34 (V): CA 59.270 59.270 61.765 -2.495 RESID 34 (V): CB 33.725 33.725 33.527 0.198 RESID 34 (V): H 7.840 7.840 7.285 0.555 RESID 35 (Y): N 128.263 128.263 129.515 -1.252 RESID 35 (Y): HA 5.415 5.415 4.845 0.570 RESID 35 (Y): CA 52.594 52.594 56.825 -4.231 RESID 35 (Y): CB 38.583 38.583 39.321 -0.738 RESID 35 (Y): H 8.580 8.580 8.476 0.104 RESID 36 (E): N 129.574 129.574 127.419 2.155 RESID 36 (E): HA 4.403 4.403 4.339 0.064 RESID 36 (E): CA 51.421 51.421 55.471 -4.050 RESID 36 (E): CB 28.035 28.035 29.712 -1.677 RESID 36 (E): H 8.118 8.118 8.023 0.095 RESID 37 (S): N 121.805 121.805 121.541 0.264 RESID 37 (S): HA 3.754 3.754 4.135 -0.381 RESID 37 (S): CA 57.817 57.817 60.264 -2.447 RESID 37 (S): CB 60.041 60.041 63.337 -3.296 RESID 37 (S): H 8.312 8.312 8.767 -0.455 RESID 38 (S): N 116.337 116.337 114.685 1.652 RESID 38 (S): HA 4.214 4.214 4.608 -0.394 RESID 38 (S): CA 58.237 58.237 58.001 0.236 RESID 38 (S): CB 60.243 60.243 63.718 -3.475 RESID 38 (S): H 8.389 8.389 7.972 0.417 RESID 39 (L): N 119.070 119.070 120.868 -1.798 RESID 39 (L): HA 4.414 4.414 4.566 -0.152 RESID 39 (L): CA 51.365 51.365 53.284 -1.919 RESID 39 (L): CB 40.504 40.504 44.327 -3.822 RESID 39 (L): H 6.905 6.905 7.187 -0.282 RESID 40 (E): N 118.837 118.837 120.627 -1.790 RESID 40 (E): HA 3.781 3.781 4.598 -0.817 RESID 40 (E): CA 54.621 54.621 55.743 -1.122 RESID 40 (E): CB 26.307 26.307 29.977 -3.670 RESID 40 (E): H 7.814 7.814 8.501 -0.687 RESID 41 (S): N 110.546 110.546 117.796 -7.250 RESID 41 (S): HA 5.730 5.730 5.396 0.334 RESID 41 (S): CA 52.696 52.696 57.178 -4.482 RESID 41 (S): CB 63.820 63.820 65.576 -1.756 RESID 41 (S): H 7.452 7.452 8.476 -1.024 RESID 42 (L): N 124.649 124.649 128.618 -3.969 RESID 42 (L): HA 5.384 5.384 4.837 0.547 RESID 42 (L): CA 51.231 51.231 54.224 -2.994 RESID 42 (L): CB 46.451 46.451 45.088 1.363 RESID 42 (L): H 9.281 9.281 8.396 0.885 RESID 43 (V): N 125.093 125.093 124.025 1.068 RESID 43 (V): HA 4.629 4.629 4.778 -0.149 RESID 43 (V): CA 58.185 58.185 59.915 -1.730 RESID 43 (V): CB 33.136 33.136 35.719 -2.583 RESID 43 (V): H 8.849 8.849 7.865 0.984 RESID 44 (G): N 114.807 114.807 109.058 5.749 RESID 44 (G): CA 43.685 43.685 45.278 -1.593 RESID 44 (G): H 7.156 7.156 8.741 -1.585 RESID 45 (G): N 117.443 117.443 107.633 9.810 RESID 45 (G): CA 43.268 43.268 45.137 -1.869 RESID 45 (G): H 8.582 8.582 7.666 0.916 RESID 46 (V): N 117.075 117.075 116.090 0.985 RESID 46 (V): HA 4.726 4.726 5.142 -0.416 RESID 46 (V): CA 56.843 56.843 61.156 -4.313 RESID 46 (V): CB 33.568 33.568 33.667 -0.099 RESID 46 (V): H 8.875 8.875 8.660 0.215 RESID 47 (I): N 125.899 125.899 126.274 -0.375 RESID 47 (I): HA 4.778 4.778 4.641 0.137 RESID 47 (I): CB 37.664 37.664 39.380 -1.716 RESID 47 (I): H 8.765 8.765 8.777 -0.012 RESID 48 (F): N 126.624 126.624 125.398 1.226 RESID 48 (F): HA 4.777 4.777 5.086 -0.309 RESID 48 (F): CA 56.162 56.162 55.558 0.604 RESID 48 (F): CB 38.742 38.742 42.533 -3.791 RESID 48 (F): H 9.269 9.269 8.487 0.782 RESID 49 (E): N 123.550 123.550 121.776 1.774 RESID 49 (E): HA 4.021 4.021 4.058 -0.037 RESID 49 (E): CA 56.574 56.574 59.381 -2.807 RESID 49 (E): CB 26.939 26.939 29.865 -2.926 RESID 49 (E): H 9.331 9.331 8.329 1.002 RESID 50 (D): N 113.383 113.383 117.168 -3.785 RESID 50 (D): HA 4.443 4.443 4.804 -0.361 RESID 50 (D): CA 51.307 51.307 53.905 -2.598 RESID 50 (D): CB 38.062 38.062 40.048 -1.986 RESID 50 (D): H 7.674 7.674 8.204 -0.530 RESID 51 (G): N 107.745 107.745 108.841 -1.096 RESID 51 (G): CA 42.245 42.245 45.466 -3.221 RESID 51 (G): H 7.884 7.884 7.888 -0.004 RESID 52 (R): N 120.713 120.713 120.660 0.053 RESID 52 (R): HA 4.292 4.292 3.827 0.465 RESID 52 (R): CA 55.314 55.314 56.315 -1.001 RESID 52 (R): CB 29.759 29.759 30.049 -0.290 RESID 52 (R): H 7.880 7.880 7.280 0.600 RESID 53 (H): N 120.216 120.216 125.085 -4.869 RESID 53 (H): HA 5.671 5.671 5.227 0.444 RESID 53 (H): CA 50.579 50.579 53.569 -2.990 RESID 53 (H): CB 29.165 29.165 31.740 -2.575 RESID 53 (H): H 8.961 8.961 8.373 0.588 RESID 54 (Y): N 121.480 121.480 125.653 -4.173 RESID 54 (Y): HA 5.574 5.574 4.599 0.975 RESID 54 (Y): CA 53.397 53.397 55.236 -1.839 RESID 54 (Y): CB 39.788 39.788 42.073 -2.285 RESID 54 (Y): H 9.259 9.259 8.599 0.660 RESID 55 (T): N 113.818 113.818 114.410 -0.592 RESID 55 (T): HA 5.013 5.013 4.503 0.510 RESID 55 (T): CA 57.994 57.994 61.183 -3.189 RESID 55 (T): CB 67.733 67.733 68.606 -0.873 RESID 55 (T): H 9.242 9.242 8.468 0.774 RESID 56 (F): HA 5.987 5.987 4.929 1.058 RESID 56 (F): CA 53.946 53.946 57.918 -3.972 RESID 56 (F): CB 42.416 42.416 40.192 2.224 RESID 57 (V): N 120.407 120.407 120.097 0.310 RESID 57 (V): HA 4.683 4.683 4.543 0.140 RESID 57 (V): CA 59.696 59.696 61.260 -1.564 RESID 57 (V): CB 33.227 33.227 33.907 -0.680 RESID 57 (V): H 9.076 9.076 8.300 0.776 RESID 58 (Y): N 131.325 131.325 130.471 0.854 RESID 58 (Y): HA 5.504 5.504 5.045 0.459 RESID 58 (Y): CA 53.883 53.883 56.402 -2.519 RESID 58 (Y): CB 38.558 38.558 39.033 -0.475 RESID 58 (Y): H 9.821 9.821 8.928 0.893 RESID 59 (E): N 123.904 123.904 127.871 -3.967 RESID 59 (E): HA 4.519 4.519 4.508 0.011 RESID 59 (E): CA 52.718 52.718 54.842 -2.124 RESID 59 (E): CB 29.084 29.084 29.882 -0.798 RESID 59 (E): H 8.182 8.182 7.972 0.210 RESID 60 (N): N 123.227 123.227 125.275 -2.048 RESID 60 (N): HA 4.247 4.247 4.109 0.138 RESID 60 (N): CA 51.876 51.876 56.650 -4.774 RESID 60 (N): CB 34.949 34.949 37.596 -2.647 RESID 60 (N): H 9.566 9.566 8.485 1.081 RESID 61 (E): N 107.647 107.647 113.273 -5.626 RESID 61 (E): HA 3.500 3.500 4.242 -0.742 RESID 61 (E): CA 54.765 54.765 55.737 -0.972 RESID 61 (E): CB 25.167 25.167 31.909 -6.742 RESID 61 (E): H 8.387 8.387 7.970 0.417 RESID 62 (D): N 119.350 119.350 122.769 -3.419 RESID 62 (D): HA 4.724 4.724 4.598 0.126 RESID 62 (D): CB 41.251 41.251 42.415 -1.164 RESID 62 (D): H 7.314 7.314 7.713 -0.399 RESID 63 (L): N 123.998 123.998 123.527 0.471 RESID 63 (L): HA 5.037 5.037 4.658 0.379 RESID 63 (L): CA 51.075 51.075 54.527 -3.452 RESID 63 (L): CB 42.312 42.312 42.595 -0.283 RESID 63 (L): H 8.226 8.226 8.371 -0.145 RESID 64 (V): N 127.167 127.167 125.867 1.300 RESID 64 (V): HA 4.361 4.361 4.508 -0.147 RESID 64 (V): CA 58.470 58.470 61.004 -2.534 RESID 64 (V): CB 31.939 31.939 35.175 -3.236 RESID 64 (V): H 8.915 8.915 7.779 1.136 RESID 65 (Y): N 121.421 121.421 117.454 3.967 RESID 65 (Y): HA 5.893 5.893 5.412 0.481 RESID 65 (Y): CA 53.115 53.115 56.673 -3.558 RESID 65 (Y): CB 39.948 39.948 40.323 -0.375 RESID 65 (Y): H 8.207 8.207 8.000 0.207 RESID 66 (E): N 117.842 117.842 120.265 -2.423 RESID 66 (E): HA 4.793 4.793 4.549 0.244 RESID 66 (E): CB 30.949 30.949 32.123 -1.174 RESID 66 (E): H 8.875 8.875 8.915 -0.040 RESID 67 (E): N 125.220 125.220 117.294 7.926 RESID 67 (E): HA 4.084 4.084 4.822 -0.738 RESID 67 (E): CA 54.157 54.157 56.152 -1.995 RESID 67 (E): CB 27.697 27.697 32.798 -5.101 RESID 67 (E): H 9.033 9.033 8.345 0.688 RESID 68 (E): N 127.058 127.058 125.677 1.381 RESID 68 (E): HA 4.358 4.358 4.539 -0.181 RESID 68 (E): CA 53.193 53.193 55.779 -2.587 RESID 68 (E): CB 28.405 28.405 30.360 -1.955 RESID 68 (E): H 8.546 8.546 8.444 0.102 RESID 69 (V): N 125.782 125.782 124.239 1.543 RESID 69 (V): HA 4.046 4.046 4.255 -0.208 RESID 69 (V): CA 59.775 59.775 62.398 -2.623 RESID 69 (V): CB 30.174 30.174 32.797 -2.623 RESID 69 (V): H 8.422 8.422 8.557 -0.135 N HA C CA CB H RESID 4 (R): 2.558 ----- ----- ----- ----- 0.104 RESID 5 (K): 0.985 -0.269 ----- -2.847 -2.434 0.159 RESID 6 (L): 0.635 -0.300 ----- -1.890 -3.254 -0.062 RESID 7 (M): 3.426 -0.083 ----- -2.560 -1.909 -0.024 RESID 8 (K): 2.886 0.241 ----- -2.781 -1.426 0.994 RESID 9 (T): 3.070 -0.258 ----- -2.269 -2.987 0.923 RESID 10 (Q): 0.023 -0.749 ----- -2.469 -3.071 0.021 RESID 11 (E): 2.739 -0.115 ----- -2.273 -2.856 0.253 RESID 12 (E): 1.212 -0.133 ----- -2.639 -1.856 0.124 RESID 13 (L): -1.846 -0.042 ----- -3.137 -1.415 0.004 RESID 14 (T): -0.922 -0.584 ----- -2.578 -3.170 0.025 RESID 15 (E): -0.159 -0.176 ----- -2.827 -2.892 -0.689 RESID 16 (I): -1.112 0.224 ----- -3.110 -1.623 -1.149 RESID 17 (V): 1.267 -0.242 ----- -1.576 -2.616 0.417 RESID 18 (R): 0.438 -0.579 ----- -2.520 -2.640 0.102 RESID 19 (D): 1.731 -0.251 ----- -2.247 -3.135 0.114 RESID 20 (H): -1.058 -0.313 ----- -1.196 -3.775 -0.584 RESID 21 (F): -4.867 -0.166 ----- 0.080 -2.322 -0.861 RESID 22 (S): 1.073 0.304 ----- -1.977 -2.653 0.111 RESID 23 (D): -0.642 -0.152 ----- -2.313 -3.170 -0.634 RESID 24 (M): -2.084 -0.521 ----- -2.179 -1.877 -0.280 RESID 25 (G): -1.500 ----- ----- -2.549 ----- 0.078 RESID 26 (E): -2.316 0.188 ----- -1.814 -3.307 0.182 RESID 27 (I): 5.204 0.134 ----- -1.648 -0.719 0.670 RESID 28 (A): -0.099 0.163 ----- -2.973 -2.526 0.607 RESID 29 (T): -3.194 -0.214 ----- -2.949 -0.185 -0.065 RESID 30 (L): -0.180 0.163 ----- -2.562 -1.964 -0.383 RESID 31 (Y): -0.594 0.070 ----- -3.580 -1.079 0.628 RESID 32 (V): 2.078 -0.310 ----- -0.252 -2.131 0.374 RESID 33 (Q): -0.707 0.172 ----- -1.842 -0.725 1.245 RESID 34 (V): -0.235 0.043 ----- -2.495 0.198 0.555 RESID 35 (Y): -1.252 0.570 ----- -4.231 -0.738 0.104 RESID 36 (E): 2.155 0.064 ----- -4.050 -1.677 0.095 RESID 37 (S): 0.264 -0.381 ----- -2.447 -3.296 -0.455 RESID 38 (S): 1.652 -0.394 ----- 0.236 -3.475 0.417 RESID 39 (L): -1.798 -0.152 ----- -1.919 -3.822 -0.282 RESID 40 (E): -1.790 -0.817 ----- -1.122 -3.670 -0.687 RESID 41 (S): -7.250 0.334 ----- -4.482 -1.756 -1.024 RESID 42 (L): -3.969 0.547 ----- -2.994 1.363 0.885 RESID 43 (V): 1.068 -0.149 ----- -1.730 -2.583 0.984 RESID 44 (G): 5.749 ----- ----- -1.593 ----- -1.585 RESID 45 (G): 9.810 ----- ----- -1.869 ----- 0.916 RESID 46 (V): 0.985 -0.416 ----- -4.313 -0.099 0.215 RESID 47 (I): -0.375 0.137 ----- ----- -1.716 -0.012 RESID 48 (F): 1.226 -0.309 ----- 0.604 -3.791 0.782 RESID 49 (E): 1.774 -0.037 ----- -2.807 -2.926 1.002 RESID 50 (D): -3.785 -0.361 ----- -2.598 -1.986 -0.530 RESID 51 (G): -1.096 ----- ----- -3.221 ----- -0.004 RESID 52 (R): 0.053 0.465 ----- -1.001 -0.290 0.600 RESID 53 (H): -4.869 0.444 ----- -2.990 -2.575 0.588 RESID 54 (Y): -4.173 0.975 ----- -1.839 -2.285 0.660 RESID 55 (T): -0.592 0.510 ----- -3.189 -0.873 0.774 RESID 56 (F): ----- 1.058 ----- -3.972 2.224 ----- RESID 57 (V): 0.310 0.140 ----- -1.564 -0.680 0.776 RESID 58 (Y): 0.854 0.459 ----- -2.519 -0.475 0.893 RESID 59 (E): -3.967 0.011 ----- -2.124 -0.798 0.210 RESID 60 (N): -2.048 0.138 ----- -4.774 -2.647 1.081 RESID 61 (E): -5.626 -0.742 ----- -0.972 -6.742 0.417 RESID 62 (D): -3.419 0.126 ----- ----- -1.164 -0.399 RESID 63 (L): 0.471 0.379 ----- -3.452 -0.283 -0.145 RESID 64 (V): 1.300 -0.147 ----- -2.534 -3.236 1.136 RESID 65 (Y): 3.967 0.481 ----- -3.558 -0.375 0.207 RESID 66 (E): -2.423 0.244 ----- ----- -1.174 -0.040 RESID 67 (E): 7.926 -0.738 ----- -1.995 -5.101 0.688 RESID 68 (E): 1.381 -0.181 ----- -2.587 -1.955 0.102 RESID 69 (V): 1.543 -0.208 ----- -2.623 -2.623 -0.135 DATA CS_STAT_INFO N RMS: 2.957 ppm Count: 66 Average Difference: -0.071 +/- 2.979 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 61 Average Difference: 0.028 +/- 0.394 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: 2.615 ppm Count: 62 Average Difference: 2.390 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 2.511 ppm Count: 61 Average Difference: 2.045 +/- 1.469 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 66 Average Difference: -0.177 +/- 0.591 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.996 120.996 121.823 -0.827 RESID 3 (D): H 8.416 8.416 8.464 -0.048 RESID 4 (R): N 120.957 120.957 120.701 0.256 RESID 4 (R): H 8.187 8.187 7.859 0.328 RESID 5 (K): N 122.746 122.746 123.053 -0.307 RESID 5 (K): HA 4.209 4.209 4.298 -0.089 RESID 5 (K): CA 53.562 53.562 56.137 -2.575 RESID 5 (K): CB 30.595 30.595 31.415 -0.820 RESID 5 (K): H 8.223 8.223 8.236 -0.013 RESID 6 (L): N 124.432 124.432 125.196 -0.764 RESID 6 (L): HA 4.345 4.345 4.563 -0.218 RESID 6 (L): CA 52.051 52.051 53.973 -1.922 RESID 6 (L): CB 39.833 39.833 42.892 -3.059 RESID 6 (L): H 8.258 8.258 8.035 0.223 RESID 7 (M): N 122.420 122.420 122.008 0.412 RESID 7 (M): HA 4.529 4.529 4.652 -0.123 RESID 7 (M): CA 52.288 52.288 55.369 -3.081 RESID 7 (M): CB 30.827 30.827 32.854 -2.027 RESID 7 (M): H 8.284 8.284 8.310 -0.026 RESID 8 (K): N 124.204 124.204 119.495 4.709 RESID 8 (K): HA 4.461 4.461 4.395 0.066 RESID 8 (K): CA 53.986 53.986 56.842 -2.856 RESID 8 (K): CB 31.771 31.771 33.019 -1.248 RESID 8 (K): H 9.420 9.420 8.367 1.053 RESID 9 (T): N 113.488 113.488 106.705 6.783 RESID 9 (T): HA 4.366 4.366 4.826 -0.460 RESID 9 (T): CA 57.964 57.964 59.530 -1.566 RESID 9 (T): CB 68.912 68.912 72.098 -3.186 RESID 9 (T): H 8.817 8.817 7.844 0.973 RESID 10 (Q): N 121.509 121.509 120.974 0.535 RESID 10 (Q): HA 3.012 3.012 3.848 -0.836 RESID 10 (Q): CA 57.666 57.666 59.902 -2.236 RESID 10 (Q): CB 24.850 24.850 28.119 -3.269 RESID 10 (Q): H 8.586 8.586 8.777 -0.191 RESID 11 (E): N 121.406 121.406 119.390 2.016 RESID 11 (E): HA 3.801 3.801 4.024 -0.223 RESID 11 (E): CA 57.739 57.739 59.731 -1.992 RESID 11 (E): CB 26.332 26.332 29.087 -2.755 RESID 11 (E): H 8.998 8.998 8.682 0.316 RESID 12 (E): N 120.601 120.601 120.063 0.538 RESID 12 (E): HA 3.864 3.864 4.064 -0.200 RESID 12 (E): CA 56.542 56.542 59.228 -2.686 RESID 12 (E): CB 27.796 27.796 29.679 -1.883 RESID 12 (E): H 7.688 7.688 7.664 0.024 RESID 13 (L): N 117.867 117.867 119.437 -1.570 RESID 13 (L): HA 3.755 3.755 4.104 -0.349 RESID 13 (L): CA 54.855 54.855 58.258 -3.403 RESID 13 (L): CB 40.140 40.140 41.269 -1.129 RESID 13 (L): H 8.172 8.172 8.594 -0.422 RESID 14 (T): N 115.136 115.136 115.729 -0.593 RESID 14 (T): HA 3.256 3.256 3.953 -0.697 RESID 14 (T): CA 64.768 64.768 67.228 -2.460 RESID 14 (T): CB 65.545 65.545 68.578 -3.033 RESID 14 (T): H 8.166 8.166 7.755 0.411 RESID 15 (E): N 120.674 120.674 121.801 -1.127 RESID 15 (E): HA 3.857 3.857 4.012 -0.155 RESID 15 (E): CA 56.467 56.467 59.713 -3.246 RESID 15 (E): CB 26.370 26.370 29.338 -2.968 RESID 15 (E): H 7.504 7.504 8.149 -0.645 RESID 16 (I): N 119.946 119.946 120.597 -0.651 RESID 16 (I): HA 3.602 3.602 3.643 -0.041 RESID 16 (I): CA 62.428 62.428 65.981 -3.554 RESID 16 (I): CB 35.913 35.913 37.797 -1.884 RESID 16 (I): H 7.162 7.162 8.318 -1.156 RESID 17 (V): N 120.087 120.087 118.957 1.130 RESID 17 (V): HA 3.001 3.001 3.490 -0.489 RESID 17 (V): CA 64.706 64.706 66.540 -1.835 RESID 17 (V): CB 28.391 28.391 31.446 -3.055 RESID 17 (V): H 7.539 7.539 7.453 0.086 RESID 18 (R): N 121.099 121.099 120.804 0.295 RESID 18 (R): HA 3.438 3.438 3.944 -0.506 RESID 18 (R): CA 57.834 57.834 60.291 -2.457 RESID 18 (R): CB 27.388 27.388 30.071 -2.683 RESID 18 (R): H 8.708 8.708 8.599 0.109 RESID 19 (D): N 118.955 118.955 117.715 1.240 RESID 19 (D): HA 4.215 4.215 4.485 -0.270 RESID 19 (D): CA 54.604 54.604 56.904 -2.300 RESID 19 (D): CB 37.705 37.705 40.885 -3.179 RESID 19 (D): H 8.286 8.286 8.363 -0.077 RESID 20 (H): N 116.419 116.419 118.675 -2.256 RESID 20 (H): HA 4.147 4.147 4.315 -0.168 RESID 20 (H): CA 56.243 56.243 59.353 -3.110 RESID 20 (H): CB 26.196 26.196 30.266 -4.070 RESID 20 (H): H 7.532 7.532 8.257 -0.725 RESID 21 (F): N 116.347 116.347 119.841 -3.494 RESID 21 (F): HA 4.463 4.463 4.580 -0.117 RESID 21 (F): CA 58.279 58.279 58.031 0.248 RESID 21 (F): CB 36.780 36.780 38.725 -1.945 RESID 21 (F): H 7.983 7.983 8.502 -0.519 RESID 22 (S): N 116.555 116.555 115.689 0.866 RESID 22 (S): HA 4.541 4.541 4.153 0.388 RESID 22 (S): CA 59.013 59.013 61.368 -2.355 RESID 22 (S): CB 60.225 60.225 62.767 -2.542 RESID 22 (S): H 8.578 8.578 8.541 0.037 RESID 23 (D): N 118.564 118.564 121.855 -3.291 RESID 23 (D): HA 4.581 4.581 4.686 -0.105 RESID 23 (D): CA 52.796 52.796 55.188 -2.392 RESID 23 (D): CB 38.460 38.460 40.612 -2.152 RESID 23 (D): H 7.246 7.246 7.871 -0.625 RESID 24 (M): N 116.378 116.378 116.738 -0.360 RESID 24 (M): HA 4.207 4.207 4.742 -0.535 RESID 24 (M): CA 53.696 53.696 55.531 -1.835 RESID 24 (M): CB 32.101 32.101 34.551 -2.450 RESID 24 (M): H 7.958 7.958 8.072 -0.114 RESID 25 (G): N 107.470 107.470 109.907 -2.437 RESID 25 (G): CA 42.230 42.230 44.851 -2.621 RESID 25 (G): H 7.475 7.475 7.608 -0.133 RESID 26 (E): N 117.869 117.869 121.534 -3.665 RESID 26 (E): HA 4.452 4.452 4.475 -0.023 RESID 26 (E): CA 52.851 52.851 55.063 -2.212 RESID 26 (E): CB 27.412 27.412 30.848 -3.436 RESID 26 (E): H 8.397 8.397 8.604 -0.207 RESID 27 (I): N 129.460 129.460 124.311 5.149 RESID 27 (I): HA 3.206 3.206 2.784 0.422 RESID 27 (I): CA 61.133 61.133 61.648 -0.515 RESID 27 (I): CB 36.987 36.987 37.301 -0.314 RESID 27 (I): H 8.980 8.980 8.384 0.596 RESID 28 (A): N 131.875 131.875 131.456 0.419 RESID 28 (A): HA 4.492 4.492 4.158 0.334 RESID 28 (A): CA 50.949 50.949 53.563 -2.615 RESID 28 (A): CB 17.101 17.101 19.832 -2.731 RESID 28 (A): H 9.208 9.208 8.418 0.790 RESID 29 (T): N 112.070 112.070 114.685 -2.615 RESID 29 (T): HA 4.346 4.346 4.432 -0.086 RESID 29 (T): CA 58.963 58.963 61.384 -2.421 RESID 29 (T): CB 69.475 69.475 69.184 0.291 RESID 29 (T): H 7.803 7.803 8.115 -0.312 RESID 30 (L): N 129.754 129.754 129.573 0.181 RESID 30 (L): HA 4.878 4.878 4.420 0.458 RESID 30 (L): CA 52.316 52.316 55.080 -2.764 RESID 30 (L): CB 42.195 42.195 42.872 -0.677 RESID 30 (L): H 8.388 8.388 8.682 -0.294 RESID 31 (Y): N 124.642 124.642 125.187 -0.545 RESID 31 (Y): HA 5.108 5.108 4.839 0.269 RESID 31 (Y): CA 52.174 52.174 55.409 -3.235 RESID 31 (Y): CB 38.406 38.406 39.768 -1.362 RESID 31 (Y): H 8.837 8.837 8.662 0.175 RESID 32 (V): N 121.165 121.165 120.427 0.738 RESID 32 (V): HA 4.083 4.083 4.503 -0.420 RESID 32 (V): CA 59.645 59.645 60.240 -0.595 RESID 32 (V): CB 32.016 32.016 33.956 -1.940 RESID 32 (V): H 8.684 8.684 8.257 0.427 RESID 33 (Q): N 126.911 126.911 127.629 -0.718 RESID 33 (Q): HA 4.462 4.462 4.352 0.110 RESID 33 (Q): CA 54.266 54.266 55.932 -1.666 RESID 33 (Q): CB 28.717 28.717 30.527 -1.810 RESID 33 (Q): H 9.633 9.633 8.357 1.276 RESID 34 (V): N 117.041 117.041 117.462 -0.421 RESID 34 (V): HA 4.313 4.313 4.379 -0.066 RESID 34 (V): CA 59.270 59.270 61.565 -2.295 RESID 34 (V): CB 33.725 33.725 33.617 0.108 RESID 34 (V): H 7.840 7.840 7.492 0.348 RESID 35 (Y): N 128.263 128.263 129.210 -0.947 RESID 35 (Y): HA 5.415 5.415 5.045 0.370 RESID 35 (Y): CA 52.594 52.594 56.216 -3.622 RESID 35 (Y): CB 38.583 38.583 39.843 -1.260 RESID 35 (Y): H 8.580 8.580 8.552 0.028 RESID 36 (E): N 129.574 129.574 127.205 2.369 RESID 36 (E): HA 4.403 4.403 4.306 0.097 RESID 36 (E): CA 51.421 51.421 55.049 -3.628 RESID 36 (E): CB 28.035 28.035 30.108 -2.073 RESID 36 (E): H 8.118 8.118 7.835 0.283 RESID 37 (S): N 121.805 121.805 120.638 1.167 RESID 37 (S): HA 3.754 3.754 4.144 -0.390 RESID 37 (S): CA 57.817 57.817 59.454 -1.637 RESID 37 (S): CB 60.041 60.041 63.554 -3.514 RESID 37 (S): H 8.312 8.312 8.600 -0.288 RESID 38 (S): N 116.337 116.337 115.015 1.322 RESID 38 (S): HA 4.214 4.214 4.546 -0.332 RESID 38 (S): CA 58.237 58.237 58.511 -0.274 RESID 38 (S): CB 60.243 60.243 64.088 -3.845 RESID 38 (S): H 8.389 8.389 7.958 0.431 RESID 39 (L): N 119.070 119.070 121.098 -2.028 RESID 39 (L): HA 4.414 4.414 4.553 -0.139 RESID 39 (L): CA 51.365 51.365 53.093 -1.728 RESID 39 (L): CB 40.504 40.504 44.898 -4.394 RESID 39 (L): H 6.905 6.905 7.174 -0.269 RESID 40 (E): N 118.837 118.837 121.418 -2.581 RESID 40 (E): HA 3.781 3.781 4.475 -0.694 RESID 40 (E): CA 54.621 54.621 55.970 -1.349 RESID 40 (E): CB 26.307 26.307 28.681 -2.374 RESID 40 (E): H 7.814 7.814 8.633 -0.819 RESID 41 (S): N 110.546 110.546 114.709 -4.163 RESID 41 (S): HA 5.730 5.730 5.087 0.643 RESID 41 (S): CA 52.696 52.696 56.958 -4.262 RESID 41 (S): CB 63.820 63.820 66.630 -2.810 RESID 41 (S): H 7.452 7.452 7.647 -0.195 RESID 42 (L): N 124.649 124.649 125.965 -1.316 RESID 42 (L): HA 5.384 5.384 4.819 0.565 RESID 42 (L): CA 51.231 51.231 54.628 -3.397 RESID 42 (L): CB 46.451 46.451 44.886 1.565 RESID 42 (L): H 9.281 9.281 8.228 1.053 RESID 43 (V): N 125.093 125.093 123.349 1.744 RESID 43 (V): HA 4.629 4.629 5.369 -0.740 RESID 43 (V): CA 58.185 58.185 59.441 -1.256 RESID 43 (V): CB 33.136 33.136 35.684 -2.548 RESID 43 (V): H 8.849 8.849 8.776 0.073 RESID 44 (G): N 114.807 114.807 109.440 5.367 RESID 44 (G): CA 43.685 43.685 45.102 -1.417 RESID 44 (G): H 7.156 7.156 8.475 -1.319 RESID 45 (G): N 117.443 117.443 108.845 8.598 RESID 45 (G): CA 43.268 43.268 45.337 -2.069 RESID 45 (G): H 8.582 8.582 7.771 0.811 RESID 46 (V): N 117.075 117.075 119.339 -2.264 RESID 46 (V): HA 4.726 4.726 4.966 -0.240 RESID 46 (V): CA 56.843 56.843 60.569 -3.726 RESID 46 (V): CB 33.568 33.568 35.008 -1.440 RESID 46 (V): H 8.875 8.875 8.141 0.734 RESID 47 (I): N 125.899 125.899 129.184 -3.285 RESID 47 (I): HA 4.778 4.778 4.234 0.544 RESID 47 (I): CB 37.664 37.664 37.981 -0.317 RESID 47 (I): H 8.765 8.765 8.607 0.158 RESID 48 (F): N 126.624 126.624 127.844 -1.220 RESID 48 (F): HA 4.777 4.777 4.593 0.184 RESID 48 (F): CA 56.162 56.162 58.584 -2.422 RESID 48 (F): CB 38.742 38.742 39.791 -1.049 RESID 48 (F): H 9.269 9.269 8.271 0.998 RESID 49 (E): N 123.550 123.550 121.621 1.929 RESID 49 (E): HA 4.021 4.021 3.940 0.081 RESID 49 (E): CA 56.574 56.574 60.093 -3.519 RESID 49 (E): CB 26.939 26.939 29.681 -2.742 RESID 49 (E): H 9.331 9.331 8.238 1.093 RESID 50 (D): N 113.383 113.383 118.270 -4.887 RESID 50 (D): HA 4.443 4.443 4.656 -0.213 RESID 50 (D): CA 51.307 51.307 53.318 -2.011 RESID 50 (D): CB 38.062 38.062 40.156 -2.094 RESID 50 (D): H 7.674 7.674 8.330 -0.656 RESID 51 (G): N 107.745 107.745 109.374 -1.629 RESID 51 (G): CA 42.245 42.245 45.740 -3.495 RESID 51 (G): H 7.884 7.884 7.795 0.089 RESID 52 (R): N 120.713 120.713 121.496 -0.783 RESID 52 (R): HA 4.292 4.292 4.391 -0.099 RESID 52 (R): CA 55.314 55.314 54.940 0.374 RESID 52 (R): CB 29.759 29.759 31.116 -1.357 RESID 52 (R): H 7.880 7.880 7.926 -0.046 RESID 53 (H): N 120.216 120.216 124.682 -4.466 RESID 53 (H): HA 5.671 5.671 5.438 0.233 RESID 53 (H): CA 50.579 50.579 53.843 -3.264 RESID 53 (H): CB 29.165 29.165 31.914 -2.749 RESID 53 (H): H 8.961 8.961 8.167 0.794 RESID 54 (Y): N 121.480 121.480 126.208 -4.728 RESID 54 (Y): HA 5.574 5.574 5.383 0.191 RESID 54 (Y): CA 53.397 53.397 56.142 -2.745 RESID 54 (Y): CB 39.788 39.788 42.186 -2.398 RESID 54 (Y): H 9.259 9.259 8.673 0.586 RESID 55 (T): N 113.818 113.818 118.687 -4.869 RESID 55 (T): HA 5.013 5.013 4.556 0.457 RESID 55 (T): CA 57.994 57.994 62.080 -4.086 RESID 55 (T): CB 67.733 67.733 67.440 0.293 RESID 55 (T): H 9.242 9.242 8.622 0.620 RESID 56 (F): HA 5.987 5.987 4.518 1.469 RESID 56 (F): CA 53.946 53.946 59.366 -5.420 RESID 56 (F): CB 42.416 42.416 39.579 2.837 RESID 57 (V): N 120.407 120.407 125.609 -5.202 RESID 57 (V): HA 4.683 4.683 4.923 -0.240 RESID 57 (V): CA 59.696 59.696 60.200 -0.504 RESID 57 (V): CB 33.227 33.227 35.709 -2.482 RESID 57 (V): H 9.076 9.076 7.969 1.107 RESID 58 (Y): N 131.325 131.325 129.713 1.612 RESID 58 (Y): HA 5.504 5.504 5.569 -0.065 RESID 58 (Y): CA 53.883 53.883 55.070 -1.187 RESID 58 (Y): CB 38.558 38.558 41.525 -2.967 RESID 58 (Y): H 9.821 9.821 8.408 1.413 RESID 59 (E): N 123.904 123.904 127.302 -3.398 RESID 59 (E): HA 4.519 4.519 4.669 -0.150 RESID 59 (E): CA 52.718 52.718 54.478 -1.760 RESID 59 (E): CB 29.084 29.084 32.703 -3.619 RESID 59 (E): H 8.182 8.182 8.283 -0.101 RESID 60 (N): N 123.227 123.227 125.101 -1.874 RESID 60 (N): HA 4.247 4.247 4.033 0.214 RESID 60 (N): CA 51.876 51.876 56.844 -4.968 RESID 60 (N): CB 34.949 34.949 37.897 -2.948 RESID 60 (N): H 9.566 9.566 8.987 0.579 RESID 61 (E): N 107.647 107.647 113.695 -6.048 RESID 61 (E): HA 3.500 3.500 4.530 -1.030 RESID 61 (E): CA 54.765 54.765 56.091 -1.326 RESID 61 (E): CB 25.167 25.167 32.028 -6.861 RESID 61 (E): H 8.387 8.387 8.086 0.301 RESID 62 (D): N 119.350 119.350 123.902 -4.552 RESID 62 (D): HA 4.724 4.724 4.667 0.057 RESID 62 (D): CB 41.251 41.251 41.988 -0.737 RESID 62 (D): H 7.314 7.314 8.252 -0.938 RESID 63 (L): N 123.998 123.998 125.293 -1.295 RESID 63 (L): HA 5.037 5.037 5.093 -0.056 RESID 63 (L): CA 51.075 51.075 53.641 -2.566 RESID 63 (L): CB 42.312 42.312 43.560 -1.248 RESID 63 (L): H 8.226 8.226 8.420 -0.194 RESID 64 (V): N 127.167 127.167 127.112 0.055 RESID 64 (V): HA 4.361 4.361 4.389 -0.028 RESID 64 (V): CA 58.470 58.470 60.084 -1.614 RESID 64 (V): CB 31.939 31.939 35.805 -3.866 RESID 64 (V): H 8.915 8.915 8.096 0.819 RESID 65 (Y): N 121.421 121.421 121.806 -0.385 RESID 65 (Y): HA 5.893 5.893 5.325 0.568 RESID 65 (Y): CA 53.115 53.115 56.101 -2.986 RESID 65 (Y): CB 39.948 39.948 40.441 -0.493 RESID 65 (Y): H 8.207 8.207 7.982 0.225 RESID 66 (E): N 117.842 117.842 119.522 -1.680 RESID 66 (E): HA 4.793 4.793 4.694 0.099 RESID 66 (E): CB 30.949 30.949 33.443 -2.494 RESID 66 (E): H 8.875 8.875 9.032 -0.157 RESID 67 (E): N 125.220 125.220 121.474 3.746 RESID 67 (E): HA 4.084 4.084 4.596 -0.512 RESID 67 (E): CA 54.157 54.157 56.813 -2.656 RESID 67 (E): CB 27.697 27.697 30.868 -3.171 RESID 67 (E): H 9.033 9.033 8.792 0.241 RESID 68 (E): N 127.058 127.058 125.718 1.340 RESID 68 (E): HA 4.358 4.358 4.436 -0.078 RESID 68 (E): CA 53.193 53.193 55.777 -2.584 RESID 68 (E): CB 28.405 28.405 29.553 -1.148 RESID 68 (E): H 8.546 8.546 8.234 0.312 RESID 69 (V): N 125.782 125.782 121.413 4.369 RESID 69 (V): HA 4.046 4.046 4.493 -0.447 RESID 69 (V): CA 59.775 59.775 61.484 -1.709 RESID 69 (V): CB 30.174 30.174 31.319 -1.145 RESID 69 (V): H 8.422 8.422 8.500 -0.078 N HA C CA CB H RESID 4 (R): 0.256 ----- ----- ----- ----- 0.328 RESID 5 (K): -0.307 -0.089 ----- -2.575 -0.820 -0.013 RESID 6 (L): -0.764 -0.218 ----- -1.922 -3.059 0.223 RESID 7 (M): 0.412 -0.123 ----- -3.081 -2.027 -0.026 RESID 8 (K): 4.709 0.066 ----- -2.856 -1.248 1.053 RESID 9 (T): 6.783 -0.460 ----- -1.566 -3.186 0.973 RESID 10 (Q): 0.535 -0.836 ----- -2.236 -3.269 -0.191 RESID 11 (E): 2.016 -0.223 ----- -1.992 -2.755 0.316 RESID 12 (E): 0.538 -0.200 ----- -2.686 -1.883 0.024 RESID 13 (L): -1.570 -0.349 ----- -3.403 -1.129 -0.422 RESID 14 (T): -0.593 -0.697 ----- -2.460 -3.033 0.411 RESID 15 (E): -1.127 -0.155 ----- -3.246 -2.968 -0.645 RESID 16 (I): -0.651 -0.041 ----- -3.554 -1.884 -1.156 RESID 17 (V): 1.130 -0.489 ----- -1.835 -3.055 0.086 RESID 18 (R): 0.295 -0.506 ----- -2.457 -2.683 0.109 RESID 19 (D): 1.240 -0.270 ----- -2.300 -3.179 -0.077 RESID 20 (H): -2.256 -0.168 ----- -3.110 -4.070 -0.725 RESID 21 (F): -3.494 -0.117 ----- 0.248 -1.945 -0.519 RESID 22 (S): 0.866 0.388 ----- -2.355 -2.542 0.037 RESID 23 (D): -3.291 -0.105 ----- -2.392 -2.152 -0.625 RESID 24 (M): -0.360 -0.535 ----- -1.835 -2.450 -0.114 RESID 25 (G): -2.437 ----- ----- -2.621 ----- -0.133 RESID 26 (E): -3.665 -0.023 ----- -2.212 -3.436 -0.207 RESID 27 (I): 5.149 0.422 ----- -0.515 -0.314 0.596 RESID 28 (A): 0.419 0.334 ----- -2.615 -2.731 0.790 RESID 29 (T): -2.615 -0.086 ----- -2.421 0.291 -0.312 RESID 30 (L): 0.181 0.458 ----- -2.764 -0.677 -0.294 RESID 31 (Y): -0.545 0.269 ----- -3.235 -1.362 0.175 RESID 32 (V): 0.738 -0.420 ----- -0.595 -1.940 0.427 RESID 33 (Q): -0.718 0.110 ----- -1.666 -1.810 1.276 RESID 34 (V): -0.421 -0.066 ----- -2.295 0.108 0.348 RESID 35 (Y): -0.947 0.370 ----- -3.622 -1.260 0.028 RESID 36 (E): 2.369 0.097 ----- -3.628 -2.073 0.283 RESID 37 (S): 1.167 -0.390 ----- -1.637 -3.514 -0.288 RESID 38 (S): 1.322 -0.332 ----- -0.274 -3.845 0.431 RESID 39 (L): -2.028 -0.139 ----- -1.728 -4.394 -0.269 RESID 40 (E): -2.581 -0.694 ----- -1.349 -2.374 -0.819 RESID 41 (S): -4.163 0.643 ----- -4.262 -2.810 -0.195 RESID 42 (L): -1.316 0.565 ----- -3.397 1.565 1.053 RESID 43 (V): 1.744 -0.740 ----- -1.256 -2.548 0.073 RESID 44 (G): 5.367 ----- ----- -1.417 ----- -1.319 RESID 45 (G): 8.598 ----- ----- -2.069 ----- 0.811 RESID 46 (V): -2.264 -0.240 ----- -3.726 -1.440 0.734 RESID 47 (I): -3.285 0.544 ----- ----- -0.317 0.158 RESID 48 (F): -1.220 0.184 ----- -2.422 -1.049 0.998 RESID 49 (E): 1.929 0.081 ----- -3.519 -2.742 1.093 RESID 50 (D): -4.887 -0.213 ----- -2.011 -2.094 -0.656 RESID 51 (G): -1.629 ----- ----- -3.495 ----- 0.089 RESID 52 (R): -0.783 -0.099 ----- 0.374 -1.357 -0.046 RESID 53 (H): -4.466 0.233 ----- -3.264 -2.749 0.794 RESID 54 (Y): -4.728 0.191 ----- -2.745 -2.398 0.586 RESID 55 (T): -4.869 0.457 ----- -4.086 0.293 0.620 RESID 56 (F): ----- 1.469 ----- -5.420 2.837 ----- RESID 57 (V): -5.202 -0.240 ----- -0.504 -2.482 1.107 RESID 58 (Y): 1.612 -0.065 ----- -1.187 -2.967 1.413 RESID 59 (E): -3.398 -0.150 ----- -1.760 -3.619 -0.101 RESID 60 (N): -1.874 0.214 ----- -4.968 -2.948 0.579 RESID 61 (E): -6.048 -1.030 ----- -1.326 -6.861 0.301 RESID 62 (D): -4.552 0.057 ----- ----- -0.737 -0.938 RESID 63 (L): -1.295 -0.056 ----- -2.566 -1.248 -0.194 RESID 64 (V): 0.055 -0.028 ----- -1.614 -3.866 0.819 RESID 65 (Y): -0.385 0.568 ----- -2.986 -0.493 0.225 RESID 66 (E): -1.680 0.099 ----- ----- -2.494 -0.157 RESID 67 (E): 3.746 -0.512 ----- -2.656 -3.171 0.241 RESID 68 (E): 1.340 -0.078 ----- -2.584 -1.148 0.312 RESID 69 (V): 4.369 -0.447 ----- -1.709 -1.145 -0.078 DATA CS_STAT_INFO N RMS: 2.929 ppm Count: 66 Average Difference: 0.460 +/- 2.915 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 61 Average Difference: 0.062 +/- 0.416 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: 2.627 ppm Count: 62 Average Difference: 2.377 +/- 1.128 ppm DATA CS_STAT_INFO CB RMS: 2.550 ppm Count: 61 Average Difference: 2.076 +/- 1.493 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 66 Average Difference: -0.142 +/- 0.585 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.996 120.996 116.963 4.033 RESID 3 (D): H 8.416 8.416 8.165 0.251 RESID 4 (R): N 120.957 120.957 120.748 0.209 RESID 4 (R): H 8.187 8.187 8.035 0.152 RESID 5 (K): N 122.746 122.746 123.049 -0.303 RESID 5 (K): HA 4.209 4.209 4.475 -0.266 RESID 5 (K): CA 53.562 53.562 56.367 -2.805 RESID 5 (K): CB 30.595 30.595 33.854 -3.259 RESID 5 (K): H 8.223 8.223 8.147 0.076 RESID 6 (L): N 124.432 124.432 125.671 -1.239 RESID 6 (L): HA 4.345 4.345 4.755 -0.410 RESID 6 (L): CA 52.051 52.051 54.227 -2.176 RESID 6 (L): CB 39.833 39.833 43.283 -3.450 RESID 6 (L): H 8.258 8.258 8.362 -0.104 RESID 7 (M): N 122.420 122.420 119.903 2.517 RESID 7 (M): HA 4.529 4.529 4.710 -0.181 RESID 7 (M): CA 52.288 52.288 55.362 -3.074 RESID 7 (M): CB 30.827 30.827 33.285 -2.458 RESID 7 (M): H 8.284 8.284 8.239 0.045 RESID 8 (K): N 124.204 124.204 121.141 3.063 RESID 8 (K): HA 4.461 4.461 4.258 0.203 RESID 8 (K): CA 53.986 53.986 56.784 -2.798 RESID 8 (K): CB 31.771 31.771 32.892 -1.121 RESID 8 (K): H 9.420 9.420 8.465 0.955 RESID 9 (T): N 113.488 113.488 108.171 5.317 RESID 9 (T): HA 4.366 4.366 4.769 -0.403 RESID 9 (T): CA 57.964 57.964 59.605 -1.641 RESID 9 (T): CB 68.912 68.912 71.728 -2.816 RESID 9 (T): H 8.817 8.817 7.950 0.867 RESID 10 (Q): N 121.509 121.509 121.084 0.425 RESID 10 (Q): HA 3.012 3.012 3.423 -0.411 RESID 10 (Q): CA 57.666 57.666 59.839 -2.173 RESID 10 (Q): CB 24.850 24.850 27.899 -3.049 RESID 10 (Q): H 8.586 8.586 8.475 0.111 RESID 11 (E): N 121.406 121.406 119.170 2.236 RESID 11 (E): HA 3.801 3.801 3.949 -0.148 RESID 11 (E): CA 57.739 57.739 59.608 -1.869 RESID 11 (E): CB 26.332 26.332 29.123 -2.791 RESID 11 (E): H 8.998 8.998 8.497 0.501 RESID 12 (E): N 120.601 120.601 119.831 0.770 RESID 12 (E): HA 3.864 3.864 3.960 -0.096 RESID 12 (E): CA 56.542 56.542 59.575 -3.033 RESID 12 (E): CB 27.796 27.796 29.532 -1.736 RESID 12 (E): H 7.688 7.688 7.566 0.122 RESID 13 (L): N 117.867 117.867 118.516 -0.649 RESID 13 (L): HA 3.755 3.755 4.018 -0.263 RESID 13 (L): CA 54.855 54.855 56.949 -2.094 RESID 13 (L): CB 40.140 40.140 40.514 -0.374 RESID 13 (L): H 8.172 8.172 8.231 -0.059 RESID 14 (T): N 115.136 115.136 116.546 -1.410 RESID 14 (T): HA 3.256 3.256 3.933 -0.677 RESID 14 (T): CA 64.768 64.768 67.379 -2.611 RESID 14 (T): CB 65.545 65.545 68.757 -3.212 RESID 14 (T): H 8.166 8.166 7.964 0.202 RESID 15 (E): N 120.674 120.674 121.333 -0.659 RESID 15 (E): HA 3.857 3.857 4.009 -0.152 RESID 15 (E): CA 56.467 56.467 59.382 -2.915 RESID 15 (E): CB 26.370 26.370 29.083 -2.713 RESID 15 (E): H 7.504 7.504 8.361 -0.857 RESID 16 (I): N 119.946 119.946 119.457 0.489 RESID 16 (I): HA 3.602 3.602 3.710 -0.108 RESID 16 (I): CA 62.428 62.428 65.181 -2.753 RESID 16 (I): CB 35.913 35.913 37.861 -1.948 RESID 16 (I): H 7.162 7.162 8.492 -1.330 RESID 17 (V): N 120.087 120.087 116.315 3.772 RESID 17 (V): HA 3.001 3.001 3.786 -0.785 RESID 17 (V): CA 64.706 64.706 64.889 -0.183 RESID 17 (V): CB 28.391 28.391 31.029 -2.639 RESID 17 (V): H 7.539 7.539 7.237 0.302 RESID 18 (R): N 121.099 121.099 121.835 -0.736 RESID 18 (R): HA 3.438 3.438 4.110 -0.672 RESID 18 (R): CA 57.834 57.834 60.492 -2.658 RESID 18 (R): CB 27.388 27.388 30.180 -2.792 RESID 18 (R): H 8.708 8.708 8.514 0.194 RESID 19 (D): N 118.955 118.955 114.462 4.493 RESID 19 (D): HA 4.215 4.215 4.597 -0.382 RESID 19 (D): CA 54.604 54.604 54.713 -0.109 RESID 19 (D): CB 37.705 37.705 40.494 -2.789 RESID 19 (D): H 8.286 8.286 8.223 0.063 RESID 20 (H): N 116.419 116.419 116.710 -0.291 RESID 20 (H): HA 4.147 4.147 4.681 -0.534 RESID 20 (H): CA 56.243 56.243 57.481 -1.238 RESID 20 (H): CB 26.196 26.196 32.574 -6.378 RESID 20 (H): H 7.532 7.532 7.560 -0.028 RESID 21 (F): N 116.347 116.347 122.571 -6.224 RESID 21 (F): HA 4.463 4.463 4.724 -0.261 RESID 21 (F): CA 58.279 58.279 58.367 -0.088 RESID 21 (F): CB 36.780 36.780 39.794 -3.014 RESID 21 (F): H 7.983 7.983 8.947 -0.964 RESID 22 (S): N 116.555 116.555 115.361 1.194 RESID 22 (S): HA 4.541 4.541 4.356 0.185 RESID 22 (S): CA 59.013 59.013 60.138 -1.125 RESID 22 (S): CB 60.225 60.225 62.974 -2.749 RESID 22 (S): H 8.578 8.578 7.966 0.612 RESID 23 (D): N 118.564 118.564 121.363 -2.799 RESID 23 (D): HA 4.581 4.581 4.612 -0.031 RESID 23 (D): CA 52.796 52.796 55.902 -3.106 RESID 23 (D): CB 38.460 38.460 41.289 -2.829 RESID 23 (D): H 7.246 7.246 7.860 -0.614 RESID 24 (M): N 116.378 116.378 115.215 1.163 RESID 24 (M): HA 4.207 4.207 4.655 -0.448 RESID 24 (M): CA 53.696 53.696 54.816 -1.120 RESID 24 (M): CB 32.101 32.101 34.960 -2.859 RESID 24 (M): H 7.958 7.958 7.649 0.309 RESID 25 (G): N 107.470 107.470 106.643 0.827 RESID 25 (G): CA 42.230 42.230 45.114 -2.884 RESID 25 (G): H 7.475 7.475 7.173 0.302 RESID 26 (E): N 117.869 117.869 120.313 -2.444 RESID 26 (E): HA 4.452 4.452 4.222 0.230 RESID 26 (E): CA 52.851 52.851 55.210 -2.359 RESID 26 (E): CB 27.412 27.412 29.866 -2.454 RESID 26 (E): H 8.397 8.397 8.072 0.325 RESID 27 (I): N 129.460 129.460 123.978 5.482 RESID 27 (I): HA 3.206 3.206 3.474 -0.268 RESID 27 (I): CA 61.133 61.133 62.607 -1.474 RESID 27 (I): CB 36.987 36.987 37.975 -0.988 RESID 27 (I): H 8.980 8.980 8.086 0.894 RESID 28 (A): N 131.875 131.875 130.968 0.907 RESID 28 (A): HA 4.492 4.492 4.375 0.117 RESID 28 (A): CA 50.949 50.949 53.199 -2.250 RESID 28 (A): CB 17.101 17.101 19.994 -2.893 RESID 28 (A): H 9.208 9.208 8.942 0.266 RESID 29 (T): N 112.070 112.070 116.428 -4.358 RESID 29 (T): HA 4.346 4.346 4.469 -0.123 RESID 29 (T): CA 58.963 58.963 61.811 -2.848 RESID 29 (T): CB 69.475 69.475 68.165 1.310 RESID 29 (T): H 7.803 7.803 8.004 -0.201 RESID 30 (L): N 129.754 129.754 130.244 -0.490 RESID 30 (L): HA 4.878 4.878 4.534 0.344 RESID 30 (L): CA 52.316 52.316 55.335 -3.019 RESID 30 (L): CB 42.195 42.195 43.298 -1.103 RESID 30 (L): H 8.388 8.388 8.655 -0.267 RESID 31 (Y): N 124.642 124.642 122.926 1.716 RESID 31 (Y): HA 5.108 5.108 4.791 0.317 RESID 31 (Y): CA 52.174 52.174 54.804 -2.630 RESID 31 (Y): CB 38.406 38.406 39.934 -1.528 RESID 31 (Y): H 8.837 8.837 8.275 0.562 RESID 32 (V): N 121.165 121.165 120.594 0.571 RESID 32 (V): HA 4.083 4.083 4.279 -0.196 RESID 32 (V): CA 59.645 59.645 60.934 -1.289 RESID 32 (V): CB 32.016 32.016 32.976 -0.960 RESID 32 (V): H 8.684 8.684 8.556 0.128 RESID 33 (Q): N 126.911 126.911 127.593 -0.682 RESID 33 (Q): HA 4.462 4.462 4.143 0.319 RESID 33 (Q): CA 54.266 54.266 57.104 -2.838 RESID 33 (Q): CB 28.717 28.717 29.265 -0.548 RESID 33 (Q): H 9.633 9.633 8.377 1.256 RESID 34 (V): N 117.041 117.041 114.212 2.829 RESID 34 (V): HA 4.313 4.313 4.346 -0.033 RESID 34 (V): CA 59.270 59.270 60.959 -1.690 RESID 34 (V): CB 33.725 33.725 32.758 0.967 RESID 34 (V): H 7.840 7.840 7.390 0.450 RESID 35 (Y): N 128.263 128.263 127.991 0.272 RESID 35 (Y): HA 5.415 5.415 4.623 0.792 RESID 35 (Y): CA 52.594 52.594 56.706 -4.112 RESID 35 (Y): CB 38.583 38.583 39.459 -0.876 RESID 35 (Y): H 8.580 8.580 8.522 0.058 RESID 36 (E): N 129.574 129.574 127.242 2.332 RESID 36 (E): HA 4.403 4.403 4.289 0.114 RESID 36 (E): CA 51.421 51.421 55.712 -4.291 RESID 36 (E): CB 28.035 28.035 29.825 -1.790 RESID 36 (E): H 8.118 8.118 8.258 -0.140 RESID 37 (S): N 121.805 121.805 119.996 1.809 RESID 37 (S): HA 3.754 3.754 3.888 -0.134 RESID 37 (S): CA 57.817 57.817 59.620 -1.803 RESID 37 (S): CB 60.041 60.041 63.295 -3.254 RESID 37 (S): H 8.312 8.312 8.664 -0.352 RESID 38 (S): N 116.337 116.337 115.513 0.824 RESID 38 (S): HA 4.214 4.214 4.560 -0.346 RESID 38 (S): CA 58.237 58.237 58.857 -0.620 RESID 38 (S): CB 60.243 60.243 64.856 -4.613 RESID 38 (S): H 8.389 8.389 7.555 0.834 RESID 39 (L): N 119.070 119.070 119.312 -0.242 RESID 39 (L): HA 4.414 4.414 4.488 -0.074 RESID 39 (L): CA 51.365 51.365 53.480 -2.115 RESID 39 (L): CB 40.504 40.504 45.197 -4.693 RESID 39 (L): H 6.905 6.905 7.197 -0.292 RESID 40 (E): N 118.837 118.837 120.584 -1.747 RESID 40 (E): HA 3.781 3.781 4.671 -0.890 RESID 40 (E): CA 54.621 54.621 55.921 -1.300 RESID 40 (E): CB 26.307 26.307 28.746 -2.439 RESID 40 (E): H 7.814 7.814 8.749 -0.935 RESID 41 (S): N 110.546 110.546 115.454 -4.908 RESID 41 (S): HA 5.730 5.730 4.942 0.788 RESID 41 (S): CA 52.696 52.696 57.128 -4.432 RESID 41 (S): CB 63.820 63.820 65.256 -1.436 RESID 41 (S): H 7.452 7.452 7.847 -0.395 RESID 42 (L): N 124.649 124.649 125.291 -0.642 RESID 42 (L): HA 5.384 5.384 4.782 0.602 RESID 42 (L): CA 51.231 51.231 54.637 -3.406 RESID 42 (L): CB 46.451 46.451 45.146 1.305 RESID 42 (L): H 9.281 9.281 8.510 0.771 RESID 43 (V): N 125.093 125.093 124.208 0.885 RESID 43 (V): HA 4.629 4.629 5.009 -0.380 RESID 43 (V): CA 58.185 58.185 60.408 -2.223 RESID 43 (V): CB 33.136 33.136 35.788 -2.652 RESID 43 (V): H 8.849 8.849 8.141 0.708 RESID 44 (G): N 114.807 114.807 113.192 1.615 RESID 44 (G): CA 43.685 43.685 45.068 -1.383 RESID 44 (G): H 7.156 7.156 8.515 -1.359 RESID 45 (G): N 117.443 117.443 111.230 6.213 RESID 45 (G): CA 43.268 43.268 45.762 -2.494 RESID 45 (G): H 8.582 8.582 8.488 0.094 RESID 46 (V): N 117.075 117.075 118.999 -1.924 RESID 46 (V): HA 4.726 4.726 5.024 -0.298 RESID 46 (V): CA 56.843 56.843 59.423 -2.580 RESID 46 (V): CB 33.568 33.568 34.279 -0.711 RESID 46 (V): H 8.875 8.875 8.397 0.478 RESID 47 (I): N 125.899 125.899 121.057 4.842 RESID 47 (I): HA 4.778 4.778 4.427 0.351 RESID 47 (I): CB 37.664 37.664 39.879 -2.215 RESID 47 (I): H 8.765 8.765 8.309 0.456 RESID 48 (F): N 126.624 126.624 126.591 0.033 RESID 48 (F): HA 4.777 4.777 4.897 -0.120 RESID 48 (F): CA 56.162 56.162 56.572 -0.409 RESID 48 (F): CB 38.742 38.742 40.100 -1.359 RESID 48 (F): H 9.269 9.269 8.435 0.834 RESID 49 (E): N 123.550 123.550 121.440 2.110 RESID 49 (E): HA 4.021 4.021 4.098 -0.077 RESID 49 (E): CA 56.574 56.574 58.911 -2.337 RESID 49 (E): CB 26.939 26.939 29.776 -2.837 RESID 49 (E): H 9.331 9.331 8.306 1.025 RESID 50 (D): N 113.383 113.383 116.994 -3.611 RESID 50 (D): HA 4.443 4.443 4.738 -0.295 RESID 50 (D): CA 51.307 51.307 53.934 -2.627 RESID 50 (D): CB 38.062 38.062 40.463 -2.401 RESID 50 (D): H 7.674 7.674 8.356 -0.682 RESID 51 (G): N 107.745 107.745 107.584 0.161 RESID 51 (G): CA 42.245 42.245 45.435 -3.190 RESID 51 (G): H 7.884 7.884 7.528 0.356 RESID 52 (R): N 120.713 120.713 119.634 1.079 RESID 52 (R): HA 4.292 4.292 4.213 0.079 RESID 52 (R): CA 55.314 55.314 54.182 1.132 RESID 52 (R): CB 29.759 29.759 29.567 0.192 RESID 52 (R): H 7.880 7.880 7.964 -0.084 RESID 53 (H): N 120.216 120.216 125.903 -5.687 RESID 53 (H): HA 5.671 5.671 4.946 0.725 RESID 53 (H): CA 50.579 50.579 54.745 -4.166 RESID 53 (H): CB 29.165 29.165 30.917 -1.752 RESID 53 (H): H 8.961 8.961 8.755 0.206 RESID 54 (Y): N 121.480 121.480 127.114 -5.634 RESID 54 (Y): HA 5.574 5.574 4.938 0.636 RESID 54 (Y): CA 53.397 53.397 55.177 -1.780 RESID 54 (Y): CB 39.788 39.788 41.506 -1.718 RESID 54 (Y): H 9.259 9.259 9.223 0.036 RESID 55 (T): N 113.818 113.818 114.576 -0.758 RESID 55 (T): HA 5.013 5.013 4.249 0.764 RESID 55 (T): CA 57.994 57.994 62.527 -4.533 RESID 55 (T): CB 67.733 67.733 69.568 -1.835 RESID 55 (T): H 9.242 9.242 8.349 0.893 RESID 56 (F): HA 5.987 5.987 4.749 1.238 RESID 56 (F): CA 53.946 53.946 56.263 -2.317 RESID 56 (F): CB 42.416 42.416 42.215 0.201 RESID 57 (V): N 120.407 120.407 127.171 -6.764 RESID 57 (V): HA 4.683 4.683 4.551 0.132 RESID 57 (V): CA 59.696 59.696 60.531 -0.835 RESID 57 (V): CB 33.227 33.227 35.003 -1.776 RESID 57 (V): H 9.076 9.076 8.353 0.723 RESID 58 (Y): N 131.325 131.325 129.552 1.773 RESID 58 (Y): HA 5.504 5.504 5.458 0.046 RESID 58 (Y): CA 53.883 53.883 55.778 -1.895 RESID 58 (Y): CB 38.558 38.558 41.825 -3.267 RESID 58 (Y): H 9.821 9.821 8.584 1.237 RESID 59 (E): N 123.904 123.904 126.475 -2.571 RESID 59 (E): HA 4.519 4.519 4.546 -0.027 RESID 59 (E): CA 52.718 52.718 55.239 -2.521 RESID 59 (E): CB 29.084 29.084 32.190 -3.106 RESID 59 (E): H 8.182 8.182 8.194 -0.012 RESID 60 (N): N 123.227 123.227 126.583 -3.356 RESID 60 (N): HA 4.247 4.247 4.238 0.009 RESID 60 (N): CA 51.876 51.876 57.038 -5.162 RESID 60 (N): CB 34.949 34.949 37.898 -2.950 RESID 60 (N): H 9.566 9.566 8.769 0.797 RESID 61 (E): N 107.647 107.647 112.959 -5.312 RESID 61 (E): HA 3.500 3.500 4.516 -1.016 RESID 61 (E): CA 54.765 54.765 55.824 -1.059 RESID 61 (E): CB 25.167 25.167 31.944 -6.777 RESID 61 (E): H 8.387 8.387 8.062 0.325 RESID 62 (D): N 119.350 119.350 121.325 -1.975 RESID 62 (D): HA 4.724 4.724 4.750 -0.026 RESID 62 (D): CB 41.251 41.251 43.556 -2.305 RESID 62 (D): H 7.314 7.314 7.773 -0.459 RESID 63 (L): N 123.998 123.998 124.245 -0.247 RESID 63 (L): HA 5.037 5.037 5.332 -0.295 RESID 63 (L): CA 51.075 51.075 53.899 -2.824 RESID 63 (L): CB 42.312 42.312 44.741 -2.429 RESID 63 (L): H 8.226 8.226 8.329 -0.103 RESID 64 (V): N 127.167 127.167 125.543 1.624 RESID 64 (V): HA 4.361 4.361 4.263 0.098 RESID 64 (V): CA 58.470 58.470 60.583 -2.113 RESID 64 (V): CB 31.939 31.939 35.198 -3.259 RESID 64 (V): H 8.915 8.915 8.782 0.133 RESID 65 (Y): N 121.421 121.421 118.808 2.613 RESID 65 (Y): HA 5.893 5.893 5.234 0.659 RESID 65 (Y): CA 53.115 53.115 56.683 -3.568 RESID 65 (Y): CB 39.948 39.948 40.525 -0.577 RESID 65 (Y): H 8.207 8.207 7.633 0.574 RESID 66 (E): N 117.842 117.842 121.644 -3.802 RESID 66 (E): HA 4.793 4.793 4.387 0.406 RESID 66 (E): CB 30.949 30.949 31.568 -0.619 RESID 66 (E): H 8.875 8.875 8.990 -0.115 RESID 67 (E): N 125.220 125.220 119.083 6.137 RESID 67 (E): HA 4.084 4.084 4.878 -0.794 RESID 67 (E): CA 54.157 54.157 55.998 -1.841 RESID 67 (E): CB 27.697 27.697 32.176 -4.479 RESID 67 (E): H 9.033 9.033 7.884 1.149 RESID 68 (E): N 127.058 127.058 125.659 1.399 RESID 68 (E): HA 4.358 4.358 4.306 0.052 RESID 68 (E): CA 53.193 53.193 55.535 -2.342 RESID 68 (E): CB 28.405 28.405 28.832 -0.427 RESID 68 (E): H 8.546 8.546 8.517 0.029 RESID 69 (V): N 125.782 125.782 121.333 4.449 RESID 69 (V): HA 4.046 4.046 3.887 0.159 RESID 69 (V): CA 59.775 59.775 63.508 -3.733 RESID 69 (V): CB 30.174 30.174 31.917 -1.743 RESID 69 (V): H 8.422 8.422 7.549 0.873 N HA C CA CB H RESID 4 (R): 0.209 ----- ----- ----- ----- 0.152 RESID 5 (K): -0.303 -0.266 ----- -2.805 -3.259 0.076 RESID 6 (L): -1.239 -0.410 ----- -2.176 -3.450 -0.104 RESID 7 (M): 2.517 -0.181 ----- -3.074 -2.458 0.045 RESID 8 (K): 3.063 0.203 ----- -2.798 -1.121 0.955 RESID 9 (T): 5.317 -0.403 ----- -1.641 -2.816 0.867 RESID 10 (Q): 0.425 -0.411 ----- -2.173 -3.049 0.111 RESID 11 (E): 2.236 -0.148 ----- -1.869 -2.791 0.501 RESID 12 (E): 0.770 -0.096 ----- -3.033 -1.736 0.122 RESID 13 (L): -0.649 -0.263 ----- -2.094 -0.374 -0.059 RESID 14 (T): -1.410 -0.677 ----- -2.611 -3.212 0.202 RESID 15 (E): -0.659 -0.152 ----- -2.915 -2.713 -0.857 RESID 16 (I): 0.489 -0.108 ----- -2.753 -1.948 -1.330 RESID 17 (V): 3.772 -0.785 ----- -0.183 -2.639 0.302 RESID 18 (R): -0.736 -0.672 ----- -2.658 -2.792 0.194 RESID 19 (D): 4.493 -0.382 ----- -0.109 -2.789 0.063 RESID 20 (H): -0.291 -0.534 ----- -1.238 -6.378 -0.028 RESID 21 (F): -6.224 -0.261 ----- -0.088 -3.014 -0.964 RESID 22 (S): 1.194 0.185 ----- -1.125 -2.749 0.612 RESID 23 (D): -2.799 -0.031 ----- -3.106 -2.829 -0.614 RESID 24 (M): 1.163 -0.448 ----- -1.120 -2.859 0.309 RESID 25 (G): 0.827 ----- ----- -2.884 ----- 0.302 RESID 26 (E): -2.444 0.230 ----- -2.359 -2.454 0.325 RESID 27 (I): 5.482 -0.268 ----- -1.474 -0.988 0.894 RESID 28 (A): 0.907 0.117 ----- -2.250 -2.893 0.266 RESID 29 (T): -4.358 -0.123 ----- -2.848 1.310 -0.201 RESID 30 (L): -0.490 0.344 ----- -3.019 -1.103 -0.267 RESID 31 (Y): 1.716 0.317 ----- -2.630 -1.528 0.562 RESID 32 (V): 0.571 -0.196 ----- -1.289 -0.960 0.128 RESID 33 (Q): -0.682 0.319 ----- -2.838 -0.548 1.256 RESID 34 (V): 2.829 -0.033 ----- -1.690 0.967 0.450 RESID 35 (Y): 0.272 0.792 ----- -4.112 -0.876 0.058 RESID 36 (E): 2.332 0.114 ----- -4.291 -1.790 -0.140 RESID 37 (S): 1.809 -0.134 ----- -1.803 -3.254 -0.352 RESID 38 (S): 0.824 -0.346 ----- -0.620 -4.613 0.834 RESID 39 (L): -0.242 -0.074 ----- -2.115 -4.693 -0.292 RESID 40 (E): -1.747 -0.890 ----- -1.300 -2.439 -0.935 RESID 41 (S): -4.908 0.788 ----- -4.432 -1.436 -0.395 RESID 42 (L): -0.642 0.602 ----- -3.406 1.305 0.771 RESID 43 (V): 0.885 -0.380 ----- -2.223 -2.652 0.708 RESID 44 (G): 1.615 ----- ----- -1.383 ----- -1.359 RESID 45 (G): 6.213 ----- ----- -2.494 ----- 0.094 RESID 46 (V): -1.924 -0.298 ----- -2.580 -0.711 0.478 RESID 47 (I): 4.842 0.351 ----- ----- -2.215 0.456 RESID 48 (F): 0.033 -0.120 ----- -0.409 -1.359 0.834 RESID 49 (E): 2.110 -0.077 ----- -2.337 -2.837 1.025 RESID 50 (D): -3.611 -0.295 ----- -2.627 -2.401 -0.682 RESID 51 (G): 0.161 ----- ----- -3.190 ----- 0.356 RESID 52 (R): 1.079 0.079 ----- 1.132 0.192 -0.084 RESID 53 (H): -5.687 0.725 ----- -4.166 -1.752 0.206 RESID 54 (Y): -5.634 0.636 ----- -1.780 -1.718 0.036 RESID 55 (T): -0.758 0.764 ----- -4.533 -1.835 0.893 RESID 56 (F): ----- 1.238 ----- -2.317 0.201 ----- RESID 57 (V): -6.764 0.132 ----- -0.835 -1.776 0.723 RESID 58 (Y): 1.773 0.046 ----- -1.895 -3.267 1.237 RESID 59 (E): -2.571 -0.027 ----- -2.521 -3.106 -0.012 RESID 60 (N): -3.356 0.009 ----- -5.162 -2.950 0.797 RESID 61 (E): -5.312 -1.016 ----- -1.059 -6.777 0.325 RESID 62 (D): -1.975 -0.026 ----- ----- -2.305 -0.459 RESID 63 (L): -0.247 -0.295 ----- -2.824 -2.429 -0.103 RESID 64 (V): 1.624 0.098 ----- -2.113 -3.259 0.133 RESID 65 (Y): 2.613 0.659 ----- -3.568 -0.577 0.574 RESID 66 (E): -3.802 0.406 ----- ----- -0.619 -0.115 RESID 67 (E): 6.137 -0.794 ----- -1.841 -4.479 1.149 RESID 68 (E): 1.399 0.052 ----- -2.342 -0.427 0.029 RESID 69 (V): 4.449 0.159 ----- -3.733 -1.743 0.873 DATA CS_STAT_INFO N RMS: 3.004 ppm Count: 66 Average Difference: -0.162 +/- 3.022 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 61 Average Difference: 0.037 +/- 0.446 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: 2.568 ppm Count: 62 Average Difference: 2.286 +/- 1.179 ppm DATA CS_STAT_INFO CB RMS: 2.647 ppm Count: 61 Average Difference: 2.160 +/- 1.542 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 66 Average Difference: -0.185 +/- 0.576 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.996 120.996 119.065 1.931 RESID 3 (D): H 8.416 8.416 8.371 0.045 RESID 4 (R): N 120.957 120.957 121.185 -0.228 RESID 4 (R): H 8.187 8.187 8.404 -0.217 RESID 5 (K): N 122.746 122.746 122.046 0.700 RESID 5 (K): HA 4.209 4.209 4.471 -0.262 RESID 5 (K): CA 53.562 53.562 56.035 -2.473 RESID 5 (K): CB 30.595 30.595 32.131 -1.536 RESID 5 (K): H 8.223 8.223 8.025 0.198 RESID 6 (L): N 124.432 124.432 122.846 1.586 RESID 6 (L): HA 4.345 4.345 4.749 -0.404 RESID 6 (L): CA 52.051 52.051 54.345 -2.294 RESID 6 (L): CB 39.833 39.833 43.089 -3.256 RESID 6 (L): H 8.258 8.258 8.493 -0.235 RESID 7 (M): N 122.420 122.420 120.448 1.972 RESID 7 (M): HA 4.529 4.529 4.747 -0.218 RESID 7 (M): CA 52.288 52.288 54.297 -2.009 RESID 7 (M): CB 30.827 30.827 34.394 -3.567 RESID 7 (M): H 8.284 8.284 8.192 0.092 RESID 8 (K): N 124.204 124.204 122.665 1.539 RESID 8 (K): HA 4.461 4.461 4.556 -0.095 RESID 8 (K): CA 53.986 53.986 56.232 -2.246 RESID 8 (K): CB 31.771 31.771 33.059 -1.288 RESID 8 (K): H 9.420 9.420 8.598 0.822 RESID 9 (T): N 113.488 113.488 108.671 4.817 RESID 9 (T): HA 4.366 4.366 4.830 -0.464 RESID 9 (T): CA 57.964 57.964 60.232 -2.268 RESID 9 (T): CB 68.912 68.912 72.359 -3.447 RESID 9 (T): H 8.817 8.817 7.902 0.915 RESID 10 (Q): N 121.509 121.509 121.389 0.120 RESID 10 (Q): HA 3.012 3.012 3.499 -0.487 RESID 10 (Q): CA 57.666 57.666 60.016 -2.350 RESID 10 (Q): CB 24.850 24.850 28.158 -3.308 RESID 10 (Q): H 8.586 8.586 8.569 0.017 RESID 11 (E): N 121.406 121.406 119.325 2.081 RESID 11 (E): HA 3.801 3.801 3.939 -0.138 RESID 11 (E): CA 57.739 57.739 59.854 -2.115 RESID 11 (E): CB 26.332 26.332 29.188 -2.856 RESID 11 (E): H 8.998 8.998 8.485 0.513 RESID 12 (E): N 120.601 120.601 119.871 0.730 RESID 12 (E): HA 3.864 3.864 4.046 -0.182 RESID 12 (E): CA 56.542 56.542 59.611 -3.069 RESID 12 (E): CB 27.796 27.796 29.676 -1.880 RESID 12 (E): H 7.688 7.688 7.660 0.028 RESID 13 (L): N 117.867 117.867 119.049 -1.182 RESID 13 (L): HA 3.755 3.755 4.076 -0.321 RESID 13 (L): CA 54.855 54.855 58.072 -3.217 RESID 13 (L): CB 40.140 40.140 41.916 -1.776 RESID 13 (L): H 8.172 8.172 8.610 -0.438 RESID 14 (T): N 115.136 115.136 114.957 0.179 RESID 14 (T): HA 3.256 3.256 4.038 -0.782 RESID 14 (T): CA 64.768 64.768 66.682 -1.914 RESID 14 (T): CB 65.545 65.545 68.280 -2.735 RESID 14 (T): H 8.166 8.166 7.928 0.238 RESID 15 (E): N 120.674 120.674 122.435 -1.761 RESID 15 (E): HA 3.857 3.857 4.063 -0.206 RESID 15 (E): CA 56.467 56.467 59.477 -3.010 RESID 15 (E): CB 26.370 26.370 29.111 -2.741 RESID 15 (E): H 7.504 7.504 8.177 -0.673 RESID 16 (I): N 119.946 119.946 119.823 0.123 RESID 16 (I): HA 3.602 3.602 3.661 -0.059 RESID 16 (I): CA 62.428 62.428 65.578 -3.150 RESID 16 (I): CB 35.913 35.913 37.788 -1.875 RESID 16 (I): H 7.162 7.162 8.415 -1.253 RESID 17 (V): N 120.087 120.087 117.918 2.169 RESID 17 (V): HA 3.001 3.001 3.624 -0.623 RESID 17 (V): CA 64.706 64.706 65.792 -1.086 RESID 17 (V): CB 28.391 28.391 31.707 -3.316 RESID 17 (V): H 7.539 7.539 7.431 0.108 RESID 18 (R): N 121.099 121.099 120.833 0.266 RESID 18 (R): HA 3.438 3.438 4.049 -0.611 RESID 18 (R): CA 57.834 57.834 59.902 -2.068 RESID 18 (R): CB 27.388 27.388 30.288 -2.900 RESID 18 (R): H 8.708 8.708 8.291 0.417 RESID 19 (D): N 118.955 118.955 117.280 1.675 RESID 19 (D): HA 4.215 4.215 4.506 -0.291 RESID 19 (D): CA 54.604 54.604 56.598 -1.994 RESID 19 (D): CB 37.705 37.705 40.781 -3.076 RESID 19 (D): H 8.286 8.286 8.594 -0.308 RESID 20 (H): N 116.419 116.419 114.759 1.660 RESID 20 (H): HA 4.147 4.147 4.548 -0.401 RESID 20 (H): CA 56.243 56.243 57.734 -1.491 RESID 20 (H): CB 26.196 26.196 31.600 -5.404 RESID 20 (H): H 7.532 7.532 7.907 -0.375 RESID 21 (F): N 116.347 116.347 120.285 -3.938 RESID 21 (F): HA 4.463 4.463 4.773 -0.310 RESID 21 (F): CA 58.279 58.279 57.484 0.795 RESID 21 (F): CB 36.780 36.780 39.890 -3.110 RESID 21 (F): H 7.983 7.983 8.124 -0.141 RESID 22 (S): N 116.555 116.555 117.150 -0.595 RESID 22 (S): HA 4.541 4.541 4.195 0.346 RESID 22 (S): CA 59.013 59.013 61.655 -2.642 RESID 22 (S): CB 60.225 60.225 62.812 -2.587 RESID 22 (S): H 8.578 8.578 8.292 0.286 RESID 23 (D): N 118.564 118.564 119.667 -1.103 RESID 23 (D): HA 4.581 4.581 4.666 -0.085 RESID 23 (D): CA 52.796 52.796 56.015 -3.219 RESID 23 (D): CB 38.460 38.460 41.285 -2.825 RESID 23 (D): H 7.246 7.246 8.662 -1.416 RESID 24 (M): N 116.378 116.378 118.338 -1.960 RESID 24 (M): HA 4.207 4.207 4.587 -0.380 RESID 24 (M): CA 53.696 53.696 55.678 -1.982 RESID 24 (M): CB 32.101 32.101 33.733 -1.632 RESID 24 (M): H 7.958 7.958 7.958 0.000 RESID 25 (G): N 107.470 107.470 107.342 0.128 RESID 25 (G): CA 42.230 42.230 44.842 -2.612 RESID 25 (G): H 7.475 7.475 7.503 -0.028 RESID 26 (E): N 117.869 117.869 121.118 -3.249 RESID 26 (E): HA 4.452 4.452 4.306 0.146 RESID 26 (E): CA 52.851 52.851 54.352 -1.501 RESID 26 (E): CB 27.412 27.412 29.666 -2.254 RESID 26 (E): H 8.397 8.397 7.423 0.974 RESID 27 (I): N 129.460 129.460 123.633 5.827 RESID 27 (I): HA 3.206 3.206 3.793 -0.587 RESID 27 (I): CA 61.133 61.133 62.283 -1.150 RESID 27 (I): CB 36.987 36.987 37.297 -0.310 RESID 27 (I): H 8.980 8.980 8.264 0.716 RESID 28 (A): N 131.875 131.875 131.351 0.524 RESID 28 (A): HA 4.492 4.492 4.201 0.291 RESID 28 (A): CA 50.949 50.949 53.864 -2.915 RESID 28 (A): CB 17.101 17.101 19.715 -2.614 RESID 28 (A): H 9.208 9.208 8.786 0.422 RESID 29 (T): N 112.070 112.070 114.895 -2.825 RESID 29 (T): HA 4.346 4.346 4.405 -0.059 RESID 29 (T): CA 58.963 58.963 61.895 -2.932 RESID 29 (T): CB 69.475 69.475 69.913 -0.438 RESID 29 (T): H 7.803 7.803 7.809 -0.006 RESID 30 (L): N 129.754 129.754 129.534 0.220 RESID 30 (L): HA 4.878 4.878 4.648 0.230 RESID 30 (L): CA 52.316 52.316 54.288 -1.972 RESID 30 (L): CB 42.195 42.195 42.525 -0.330 RESID 30 (L): H 8.388 8.388 8.634 -0.246 RESID 31 (Y): N 124.642 124.642 125.383 -0.741 RESID 31 (Y): HA 5.108 5.108 4.837 0.271 RESID 31 (Y): CA 52.174 52.174 55.623 -3.449 RESID 31 (Y): CB 38.406 38.406 39.441 -1.035 RESID 31 (Y): H 8.837 8.837 8.716 0.121 RESID 32 (V): N 121.165 121.165 120.714 0.451 RESID 32 (V): HA 4.083 4.083 4.550 -0.467 RESID 32 (V): CA 59.645 59.645 61.257 -1.612 RESID 32 (V): CB 32.016 32.016 34.049 -2.033 RESID 32 (V): H 8.684 8.684 8.276 0.408 RESID 33 (Q): N 126.911 126.911 122.725 4.186 RESID 33 (Q): HA 4.462 4.462 4.376 0.086 RESID 33 (Q): CA 54.266 54.266 55.854 -1.588 RESID 33 (Q): CB 28.717 28.717 30.080 -1.363 RESID 33 (Q): H 9.633 9.633 8.539 1.094 RESID 34 (V): N 117.041 117.041 119.677 -2.636 RESID 34 (V): HA 4.313 4.313 4.294 0.019 RESID 34 (V): CA 59.270 59.270 61.473 -2.203 RESID 34 (V): CB 33.725 33.725 32.753 0.972 RESID 34 (V): H 7.840 7.840 7.369 0.471 RESID 35 (Y): N 128.263 128.263 129.467 -1.204 RESID 35 (Y): HA 5.415 5.415 4.740 0.675 RESID 35 (Y): CA 52.594 52.594 55.343 -2.749 RESID 35 (Y): CB 38.583 38.583 38.006 0.577 RESID 35 (Y): H 8.580 8.580 8.647 -0.067 RESID 36 (E): N 129.574 129.574 127.708 1.866 RESID 36 (E): HA 4.403 4.403 4.287 0.116 RESID 36 (E): CA 51.421 51.421 55.773 -4.352 RESID 36 (E): CB 28.035 28.035 30.367 -2.332 RESID 36 (E): H 8.118 8.118 8.132 -0.014 RESID 37 (S): N 121.805 121.805 119.786 2.019 RESID 37 (S): HA 3.754 3.754 4.498 -0.744 RESID 37 (S): CA 57.817 57.817 58.395 -0.578 RESID 37 (S): CB 60.041 60.041 63.757 -3.716 RESID 37 (S): H 8.312 8.312 8.556 -0.243 RESID 38 (S): N 116.337 116.337 116.135 0.202 RESID 38 (S): HA 4.214 4.214 4.455 -0.241 RESID 38 (S): CA 58.237 58.237 58.625 -0.388 RESID 38 (S): CB 60.243 60.243 63.431 -3.188 RESID 38 (S): H 8.389 8.389 7.995 0.394 RESID 39 (L): N 119.070 119.070 119.539 -0.469 RESID 39 (L): HA 4.414 4.414 4.503 -0.089 RESID 39 (L): CA 51.365 51.365 53.908 -2.543 RESID 39 (L): CB 40.504 40.504 45.974 -5.470 RESID 39 (L): H 6.905 6.905 7.242 -0.337 RESID 40 (E): N 118.837 118.837 119.309 -0.472 RESID 40 (E): HA 3.781 3.781 4.710 -0.929 RESID 40 (E): CA 54.621 54.621 55.712 -1.091 RESID 40 (E): CB 26.307 26.307 30.066 -3.759 RESID 40 (E): H 7.814 7.814 8.561 -0.747 RESID 41 (S): N 110.546 110.546 117.666 -7.120 RESID 41 (S): HA 5.730 5.730 5.164 0.566 RESID 41 (S): CA 52.696 52.696 56.958 -4.262 RESID 41 (S): CB 63.820 63.820 65.823 -2.003 RESID 41 (S): H 7.452 7.452 8.609 -1.157 RESID 42 (L): N 124.649 124.649 126.267 -1.618 RESID 42 (L): HA 5.384 5.384 5.046 0.338 RESID 42 (L): CA 51.231 51.231 54.488 -3.257 RESID 42 (L): CB 46.451 46.451 45.861 0.590 RESID 42 (L): H 9.281 9.281 8.222 1.059 RESID 43 (V): N 125.093 125.093 124.268 0.825 RESID 43 (V): HA 4.629 4.629 5.449 -0.820 RESID 43 (V): CA 58.185 58.185 59.241 -1.056 RESID 43 (V): CB 33.136 33.136 36.175 -3.039 RESID 43 (V): H 8.849 8.849 8.022 0.827 RESID 44 (G): N 114.807 114.807 108.788 6.019 RESID 44 (G): CA 43.685 43.685 45.650 -1.964 RESID 44 (G): H 7.156 7.156 8.320 -1.164 RESID 45 (G): N 117.443 117.443 108.429 9.014 RESID 45 (G): CA 43.268 43.268 45.306 -2.038 RESID 45 (G): H 8.582 8.582 7.645 0.937 RESID 46 (V): N 117.075 117.075 116.575 0.500 RESID 46 (V): HA 4.726 4.726 5.106 -0.380 RESID 46 (V): CA 56.843 56.843 60.200 -3.357 RESID 46 (V): CB 33.568 33.568 33.779 -0.211 RESID 46 (V): H 8.875 8.875 8.673 0.202 RESID 47 (I): N 125.899 125.899 126.377 -0.478 RESID 47 (I): HA 4.778 4.778 3.943 0.835 RESID 47 (I): CB 37.664 37.664 38.152 -0.488 RESID 47 (I): H 8.765 8.765 7.862 0.903 RESID 48 (F): N 126.624 126.624 127.371 -0.747 RESID 48 (F): HA 4.777 4.777 4.968 -0.191 RESID 48 (F): CA 56.162 56.162 56.021 0.141 RESID 48 (F): CB 38.742 38.742 40.042 -1.300 RESID 48 (F): H 9.269 9.269 7.993 1.276 RESID 49 (E): N 123.550 123.550 122.088 1.462 RESID 49 (E): HA 4.021 4.021 4.073 -0.052 RESID 49 (E): CA 56.574 56.574 58.992 -2.418 RESID 49 (E): CB 26.939 26.939 29.530 -2.591 RESID 49 (E): H 9.331 9.331 8.484 0.847 RESID 50 (D): N 113.383 113.383 116.340 -2.957 RESID 50 (D): HA 4.443 4.443 4.754 -0.311 RESID 50 (D): CA 51.307 51.307 53.416 -2.109 RESID 50 (D): CB 38.062 38.062 41.066 -3.004 RESID 50 (D): H 7.674 7.674 8.243 -0.569 RESID 51 (G): N 107.745 107.745 108.520 -0.775 RESID 51 (G): CA 42.245 42.245 45.718 -3.473 RESID 51 (G): H 7.884 7.884 8.091 -0.207 RESID 52 (R): N 120.713 120.713 120.607 0.106 RESID 52 (R): HA 4.292 4.292 3.971 0.321 RESID 52 (R): CA 55.314 55.314 55.066 0.248 RESID 52 (R): CB 29.759 29.759 28.889 0.870 RESID 52 (R): H 7.880 7.880 8.064 -0.184 RESID 53 (H): N 120.216 120.216 123.485 -3.269 RESID 53 (H): HA 5.671 5.671 4.880 0.791 RESID 53 (H): CA 50.579 50.579 54.366 -3.787 RESID 53 (H): CB 29.165 29.165 31.259 -2.094 RESID 53 (H): H 8.961 8.961 7.735 1.226 RESID 54 (Y): N 121.480 121.480 126.593 -5.113 RESID 54 (Y): HA 5.574 5.574 5.203 0.371 RESID 54 (Y): CA 53.397 53.397 56.702 -3.305 RESID 54 (Y): CB 39.788 39.788 42.464 -2.676 RESID 54 (Y): H 9.259 9.259 8.774 0.485 RESID 55 (T): N 113.818 113.818 118.870 -5.052 RESID 55 (T): HA 5.013 5.013 4.908 0.105 RESID 55 (T): CA 57.994 57.994 60.631 -2.637 RESID 55 (T): CB 67.733 67.733 68.957 -1.224 RESID 55 (T): H 9.242 9.242 9.021 0.221 RESID 56 (F): HA 5.987 5.987 5.142 0.845 RESID 56 (F): CA 53.946 53.946 56.729 -2.783 RESID 56 (F): CB 42.416 42.416 40.145 2.271 RESID 57 (V): N 120.407 120.407 125.485 -5.078 RESID 57 (V): HA 4.683 4.683 4.902 -0.219 RESID 57 (V): CA 59.696 59.696 60.235 -0.539 RESID 57 (V): CB 33.227 33.227 34.797 -1.570 RESID 57 (V): H 9.076 9.076 8.334 0.742 RESID 58 (Y): N 131.325 131.325 130.412 0.913 RESID 58 (Y): HA 5.504 5.504 5.055 0.449 RESID 58 (Y): CA 53.883 53.883 55.343 -1.460 RESID 58 (Y): CB 38.558 38.558 40.411 -1.853 RESID 58 (Y): H 9.821 9.821 8.885 0.936 RESID 59 (E): N 123.904 123.904 127.445 -3.541 RESID 59 (E): HA 4.519 4.519 4.557 -0.038 RESID 59 (E): CA 52.718 52.718 54.565 -1.847 RESID 59 (E): CB 29.084 29.084 30.461 -1.377 RESID 59 (E): H 8.182 8.182 8.811 -0.629 RESID 60 (N): N 123.227 123.227 124.595 -1.368 RESID 60 (N): HA 4.247 4.247 3.975 0.272 RESID 60 (N): CA 51.876 51.876 56.255 -4.380 RESID 60 (N): CB 34.949 34.949 37.867 -2.918 RESID 60 (N): H 9.566 9.566 8.698 0.868 RESID 61 (E): N 107.647 107.647 115.159 -7.512 RESID 61 (E): HA 3.500 3.500 4.426 -0.926 RESID 61 (E): CA 54.765 54.765 55.819 -1.054 RESID 61 (E): CB 25.167 25.167 31.903 -6.736 RESID 61 (E): H 8.387 8.387 8.125 0.262 RESID 62 (D): N 119.350 119.350 122.523 -3.173 RESID 62 (D): HA 4.724 4.724 4.765 -0.041 RESID 62 (D): CB 41.251 41.251 42.490 -1.239 RESID 62 (D): H 7.314 7.314 8.104 -0.790 RESID 63 (L): N 123.998 123.998 125.465 -1.467 RESID 63 (L): HA 5.037 5.037 4.819 0.218 RESID 63 (L): CA 51.075 51.075 53.813 -2.738 RESID 63 (L): CB 42.312 42.312 43.053 -0.741 RESID 63 (L): H 8.226 8.226 8.500 -0.274 RESID 64 (V): N 127.167 127.167 125.897 1.270 RESID 64 (V): HA 4.361 4.361 3.847 0.514 RESID 64 (V): CA 58.470 58.470 61.243 -2.773 RESID 64 (V): CB 31.939 31.939 33.480 -1.541 RESID 64 (V): H 8.915 8.915 8.514 0.401 RESID 65 (Y): N 121.421 121.421 117.525 3.896 RESID 65 (Y): HA 5.893 5.893 5.699 0.194 RESID 65 (Y): CA 53.115 53.115 55.179 -2.064 RESID 65 (Y): CB 39.948 39.948 40.928 -0.980 RESID 65 (Y): H 8.207 8.207 7.829 0.378 RESID 66 (E): N 117.842 117.842 119.792 -1.950 RESID 66 (E): HA 4.793 4.793 4.746 0.047 RESID 66 (E): CB 30.949 30.949 32.971 -2.022 RESID 66 (E): H 8.875 8.875 9.020 -0.145 RESID 67 (E): N 125.220 125.220 122.542 2.678 RESID 67 (E): HA 4.084 4.084 4.425 -0.341 RESID 67 (E): CA 54.157 54.157 56.453 -2.296 RESID 67 (E): CB 27.697 27.697 30.797 -3.099 RESID 67 (E): H 9.033 9.033 8.816 0.217 RESID 68 (E): N 127.058 127.058 126.983 0.075 RESID 68 (E): HA 4.358 4.358 4.371 -0.013 RESID 68 (E): CA 53.193 53.193 54.880 -1.688 RESID 68 (E): CB 28.405 28.405 28.318 0.087 RESID 68 (E): H 8.546 8.546 8.504 0.042 RESID 69 (V): N 125.782 125.782 125.756 0.026 RESID 69 (V): HA 4.046 4.046 3.961 0.085 RESID 69 (V): CA 59.775 59.775 62.383 -2.608 RESID 69 (V): CB 30.174 30.174 30.736 -0.562 RESID 69 (V): H 8.422 8.422 7.992 0.430 N HA C CA CB H RESID 4 (R): -0.228 ----- ----- ----- ----- -0.217 RESID 5 (K): 0.700 -0.262 ----- -2.473 -1.536 0.198 RESID 6 (L): 1.586 -0.404 ----- -2.294 -3.256 -0.235 RESID 7 (M): 1.972 -0.218 ----- -2.009 -3.567 0.092 RESID 8 (K): 1.539 -0.095 ----- -2.246 -1.288 0.822 RESID 9 (T): 4.817 -0.464 ----- -2.268 -3.447 0.915 RESID 10 (Q): 0.120 -0.487 ----- -2.350 -3.308 0.017 RESID 11 (E): 2.081 -0.138 ----- -2.115 -2.856 0.513 RESID 12 (E): 0.730 -0.182 ----- -3.069 -1.880 0.028 RESID 13 (L): -1.182 -0.321 ----- -3.217 -1.776 -0.438 RESID 14 (T): 0.179 -0.782 ----- -1.914 -2.735 0.238 RESID 15 (E): -1.761 -0.206 ----- -3.010 -2.741 -0.673 RESID 16 (I): 0.123 -0.059 ----- -3.150 -1.875 -1.253 RESID 17 (V): 2.169 -0.623 ----- -1.086 -3.316 0.108 RESID 18 (R): 0.266 -0.611 ----- -2.068 -2.900 0.417 RESID 19 (D): 1.675 -0.291 ----- -1.994 -3.076 -0.308 RESID 20 (H): 1.660 -0.401 ----- -1.491 -5.404 -0.375 RESID 21 (F): -3.938 -0.310 ----- 0.795 -3.110 -0.141 RESID 22 (S): -0.595 0.346 ----- -2.642 -2.587 0.286 RESID 23 (D): -1.103 -0.085 ----- -3.219 -2.825 -1.416 RESID 24 (M): -1.960 -0.380 ----- -1.982 -1.632 0.000 RESID 25 (G): 0.128 ----- ----- -2.612 ----- -0.028 RESID 26 (E): -3.249 0.146 ----- -1.501 -2.254 0.974 RESID 27 (I): 5.827 -0.587 ----- -1.150 -0.310 0.716 RESID 28 (A): 0.524 0.291 ----- -2.915 -2.614 0.422 RESID 29 (T): -2.825 -0.059 ----- -2.932 -0.438 -0.006 RESID 30 (L): 0.220 0.230 ----- -1.972 -0.330 -0.246 RESID 31 (Y): -0.741 0.271 ----- -3.449 -1.035 0.121 RESID 32 (V): 0.451 -0.467 ----- -1.612 -2.033 0.408 RESID 33 (Q): 4.186 0.086 ----- -1.588 -1.363 1.094 RESID 34 (V): -2.636 0.019 ----- -2.203 0.972 0.471 RESID 35 (Y): -1.204 0.675 ----- -2.749 0.577 -0.067 RESID 36 (E): 1.866 0.116 ----- -4.352 -2.332 -0.014 RESID 37 (S): 2.019 -0.744 ----- -0.578 -3.716 -0.243 RESID 38 (S): 0.202 -0.241 ----- -0.388 -3.188 0.394 RESID 39 (L): -0.469 -0.089 ----- -2.543 -5.470 -0.337 RESID 40 (E): -0.472 -0.929 ----- -1.091 -3.759 -0.747 RESID 41 (S): -7.120 0.566 ----- -4.262 -2.003 -1.157 RESID 42 (L): -1.618 0.338 ----- -3.257 0.590 1.059 RESID 43 (V): 0.825 -0.820 ----- -1.056 -3.039 0.827 RESID 44 (G): 6.019 ----- ----- -1.964 ----- -1.164 RESID 45 (G): 9.014 ----- ----- -2.038 ----- 0.937 RESID 46 (V): 0.500 -0.380 ----- -3.357 -0.211 0.202 RESID 47 (I): -0.478 0.835 ----- ----- -0.488 0.903 RESID 48 (F): -0.747 -0.191 ----- 0.141 -1.300 1.276 RESID 49 (E): 1.462 -0.052 ----- -2.418 -2.591 0.847 RESID 50 (D): -2.957 -0.311 ----- -2.109 -3.004 -0.569 RESID 51 (G): -0.775 ----- ----- -3.473 ----- -0.207 RESID 52 (R): 0.106 0.321 ----- 0.248 0.870 -0.184 RESID 53 (H): -3.269 0.791 ----- -3.787 -2.094 1.226 RESID 54 (Y): -5.113 0.371 ----- -3.305 -2.676 0.485 RESID 55 (T): -5.052 0.105 ----- -2.637 -1.224 0.221 RESID 56 (F): ----- 0.845 ----- -2.783 2.271 ----- RESID 57 (V): -5.078 -0.219 ----- -0.539 -1.570 0.742 RESID 58 (Y): 0.913 0.449 ----- -1.460 -1.853 0.936 RESID 59 (E): -3.541 -0.038 ----- -1.847 -1.377 -0.629 RESID 60 (N): -1.368 0.272 ----- -4.380 -2.918 0.868 RESID 61 (E): -7.512 -0.926 ----- -1.054 -6.736 0.262 RESID 62 (D): -3.173 -0.041 ----- ----- -1.239 -0.790 RESID 63 (L): -1.467 0.218 ----- -2.738 -0.741 -0.274 RESID 64 (V): 1.270 0.514 ----- -2.773 -1.541 0.401 RESID 65 (Y): 3.896 0.194 ----- -2.064 -0.980 0.378 RESID 66 (E): -1.950 0.047 ----- ----- -2.022 -0.145 RESID 67 (E): 2.678 -0.341 ----- -2.296 -3.099 0.217 RESID 68 (E): 0.075 -0.013 ----- -1.688 0.087 0.042 RESID 69 (V): 0.026 0.085 ----- -2.608 -0.562 0.430 DATA CS_STAT_INFO N RMS: 2.882 ppm Count: 66 Average Difference: 0.149 +/- 2.900 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 61 Average Difference: 0.076 +/- 0.422 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: 2.448 ppm Count: 62 Average Difference: 2.209 +/- 1.064 ppm DATA CS_STAT_INFO CB RMS: 2.542 ppm Count: 61 Average Difference: 1.998 +/- 1.585 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 66 Average Difference: -0.131 +/- 0.613 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.996 120.996 122.955 -1.959 RESID 3 (D): H 8.416 8.416 8.593 -0.177 RESID 4 (R): N 120.957 120.957 121.590 -0.633 RESID 4 (R): H 8.187 8.187 8.265 -0.078 RESID 5 (K): N 122.746 122.746 123.304 -0.558 RESID 5 (K): HA 4.209 4.209 4.224 -0.016 RESID 5 (K): CA 53.562 53.562 56.749 -3.187 RESID 5 (K): CB 30.595 30.595 31.308 -0.713 RESID 5 (K): H 8.223 8.223 8.143 0.080 RESID 6 (L): N 124.432 124.432 126.869 -2.437 RESID 6 (L): HA 4.345 4.345 4.966 -0.621 RESID 6 (L): CA 52.051 52.051 53.860 -1.809 RESID 6 (L): CB 39.833 39.833 44.388 -4.555 RESID 6 (L): H 8.258 8.258 8.308 -0.050 RESID 7 (M): N 122.420 122.420 117.965 4.455 RESID 7 (M): HA 4.529 4.529 4.909 -0.380 RESID 7 (M): CA 52.288 52.288 54.051 -1.763 RESID 7 (M): CB 30.827 30.827 34.771 -3.944 RESID 7 (M): H 8.284 8.284 8.207 0.077 RESID 8 (K): N 124.204 124.204 121.902 2.302 RESID 8 (K): HA 4.461 4.461 4.593 -0.132 RESID 8 (K): CA 53.986 53.986 56.567 -2.581 RESID 8 (K): CB 31.771 31.771 33.213 -1.442 RESID 8 (K): H 9.420 9.420 8.556 0.864 RESID 9 (T): N 113.488 113.488 111.736 1.752 RESID 9 (T): HA 4.366 4.366 4.461 -0.095 RESID 9 (T): CA 57.964 57.964 60.606 -2.642 RESID 9 (T): CB 68.912 68.912 71.224 -2.312 RESID 9 (T): H 8.817 8.817 8.162 0.655 RESID 10 (Q): N 121.509 121.509 121.183 0.326 RESID 10 (Q): HA 3.012 3.012 3.528 -0.516 RESID 10 (Q): CA 57.666 57.666 59.877 -2.211 RESID 10 (Q): CB 24.850 24.850 27.853 -3.003 RESID 10 (Q): H 8.586 8.586 8.874 -0.288 RESID 11 (E): N 121.406 121.406 120.113 1.293 RESID 11 (E): HA 3.801 3.801 3.948 -0.147 RESID 11 (E): CA 57.739 57.739 59.669 -1.930 RESID 11 (E): CB 26.332 26.332 29.062 -2.730 RESID 11 (E): H 8.998 8.998 8.493 0.505 RESID 12 (E): N 120.601 120.601 119.436 1.165 RESID 12 (E): HA 3.864 3.864 3.989 -0.125 RESID 12 (E): CA 56.542 56.542 59.364 -2.822 RESID 12 (E): CB 27.796 27.796 29.608 -1.812 RESID 12 (E): H 7.688 7.688 7.909 -0.221 RESID 13 (L): N 117.867 117.867 119.274 -1.407 RESID 13 (L): HA 3.755 3.755 4.050 -0.295 RESID 13 (L): CA 54.855 54.855 58.076 -3.221 RESID 13 (L): CB 40.140 40.140 40.986 -0.846 RESID 13 (L): H 8.172 8.172 7.968 0.204 RESID 14 (T): N 115.136 115.136 115.262 -0.126 RESID 14 (T): HA 3.256 3.256 4.012 -0.756 RESID 14 (T): CA 64.768 64.768 66.901 -2.133 RESID 14 (T): CB 65.545 65.545 68.329 -2.784 RESID 14 (T): H 8.166 8.166 7.652 0.514 RESID 15 (E): N 120.674 120.674 121.798 -1.124 RESID 15 (E): HA 3.857 3.857 4.003 -0.146 RESID 15 (E): CA 56.467 56.467 59.497 -3.030 RESID 15 (E): CB 26.370 26.370 29.159 -2.789 RESID 15 (E): H 7.504 7.504 8.290 -0.786 RESID 16 (I): N 119.946 119.946 120.431 -0.485 RESID 16 (I): HA 3.602 3.602 3.509 0.093 RESID 16 (I): CA 62.428 62.428 65.730 -3.302 RESID 16 (I): CB 35.913 35.913 37.717 -1.804 RESID 16 (I): H 7.162 7.162 8.356 -1.194 RESID 17 (V): N 120.087 120.087 119.299 0.788 RESID 17 (V): HA 3.001 3.001 3.818 -0.817 RESID 17 (V): CA 64.706 64.706 67.038 -2.332 RESID 17 (V): CB 28.391 28.391 31.686 -3.295 RESID 17 (V): H 7.539 7.539 7.406 0.133 RESID 18 (R): N 121.099 121.099 119.863 1.236 RESID 18 (R): HA 3.438 3.438 3.996 -0.558 RESID 18 (R): CA 57.834 57.834 59.870 -2.036 RESID 18 (R): CB 27.388 27.388 30.090 -2.702 RESID 18 (R): H 8.708 8.708 8.038 0.670 RESID 19 (D): N 118.955 118.955 118.310 0.645 RESID 19 (D): HA 4.215 4.215 4.391 -0.176 RESID 19 (D): CA 54.604 54.604 56.886 -2.282 RESID 19 (D): CB 37.705 37.705 40.562 -2.857 RESID 19 (D): H 8.286 8.286 8.452 -0.166 RESID 20 (H): N 116.419 116.419 116.601 -0.182 RESID 20 (H): HA 4.147 4.147 4.487 -0.340 RESID 20 (H): CA 56.243 56.243 58.718 -2.475 RESID 20 (H): CB 26.196 26.196 30.296 -4.100 RESID 20 (H): H 7.532 7.532 7.934 -0.402 RESID 21 (F): N 116.347 116.347 120.120 -3.773 RESID 21 (F): HA 4.463 4.463 4.854 -0.391 RESID 21 (F): CA 58.279 58.279 57.972 0.307 RESID 21 (F): CB 36.780 36.780 40.028 -3.248 RESID 21 (F): H 7.983 7.983 8.033 -0.050 RESID 22 (S): N 116.555 116.555 116.270 0.285 RESID 22 (S): HA 4.541 4.541 4.316 0.225 RESID 22 (S): CA 59.013 59.013 61.942 -2.929 RESID 22 (S): CB 60.225 60.225 62.783 -2.558 RESID 22 (S): H 8.578 8.578 8.544 0.034 RESID 23 (D): N 118.564 118.564 121.887 -3.323 RESID 23 (D): HA 4.581 4.581 4.704 -0.123 RESID 23 (D): CA 52.796 52.796 56.249 -3.453 RESID 23 (D): CB 38.460 38.460 41.123 -2.663 RESID 23 (D): H 7.246 7.246 8.351 -1.105 RESID 24 (M): N 116.378 116.378 117.000 -0.622 RESID 24 (M): HA 4.207 4.207 4.744 -0.537 RESID 24 (M): CA 53.696 53.696 54.490 -0.794 RESID 24 (M): CB 32.101 32.101 33.527 -1.426 RESID 24 (M): H 7.958 7.958 8.040 -0.082 RESID 25 (G): N 107.470 107.470 106.021 1.449 RESID 25 (G): CA 42.230 42.230 44.663 -2.433 RESID 25 (G): H 7.475 7.475 7.466 0.009 RESID 26 (E): N 117.869 117.869 121.294 -3.425 RESID 26 (E): HA 4.452 4.452 4.463 -0.011 RESID 26 (E): CA 52.851 52.851 54.208 -1.357 RESID 26 (E): CB 27.412 27.412 30.517 -3.105 RESID 26 (E): H 8.397 8.397 8.594 -0.197 RESID 27 (I): N 129.460 129.460 124.471 4.989 RESID 27 (I): HA 3.206 3.206 2.816 0.390 RESID 27 (I): CA 61.133 61.133 61.883 -0.750 RESID 27 (I): CB 36.987 36.987 37.457 -0.470 RESID 27 (I): H 8.980 8.980 8.326 0.654 RESID 28 (A): N 131.875 131.875 129.614 2.261 RESID 28 (A): HA 4.492 4.492 4.265 0.227 RESID 28 (A): CA 50.949 50.949 52.772 -1.823 RESID 28 (A): CB 17.101 17.101 20.720 -3.619 RESID 28 (A): H 9.208 9.208 8.400 0.808 RESID 29 (T): N 112.070 112.070 114.886 -2.816 RESID 29 (T): HA 4.346 4.346 4.427 -0.081 RESID 29 (T): CA 58.963 58.963 61.566 -2.603 RESID 29 (T): CB 69.475 69.475 70.754 -1.280 RESID 29 (T): H 7.803 7.803 7.934 -0.131 RESID 30 (L): N 129.754 129.754 128.568 1.186 RESID 30 (L): HA 4.878 4.878 4.762 0.116 RESID 30 (L): CA 52.316 52.316 54.352 -2.035 RESID 30 (L): CB 42.195 42.195 42.694 -0.499 RESID 30 (L): H 8.388 8.388 8.506 -0.118 RESID 31 (Y): N 124.642 124.642 122.948 1.694 RESID 31 (Y): HA 5.108 5.108 4.748 0.360 RESID 31 (Y): CA 52.174 52.174 54.965 -2.791 RESID 31 (Y): CB 38.406 38.406 39.661 -1.255 RESID 31 (Y): H 8.837 8.837 8.383 0.454 RESID 32 (V): N 121.165 121.165 121.986 -0.821 RESID 32 (V): HA 4.083 4.083 4.054 0.029 RESID 32 (V): CA 59.645 59.645 62.173 -2.528 RESID 32 (V): CB 32.016 32.016 32.727 -0.711 RESID 32 (V): H 8.684 8.684 8.626 0.058 RESID 33 (Q): N 126.911 126.911 127.462 -0.551 RESID 33 (Q): HA 4.462 4.462 4.360 0.102 RESID 33 (Q): CA 54.266 54.266 55.572 -1.306 RESID 33 (Q): CB 28.717 28.717 29.879 -1.162 RESID 33 (Q): H 9.633 9.633 8.476 1.157 RESID 34 (V): N 117.041 117.041 119.171 -2.130 RESID 34 (V): HA 4.313 4.313 4.266 0.047 RESID 34 (V): CA 59.270 59.270 61.627 -2.357 RESID 34 (V): CB 33.725 33.725 32.212 1.513 RESID 34 (V): H 7.840 7.840 7.630 0.210 RESID 35 (Y): N 128.263 128.263 124.118 4.145 RESID 35 (Y): HA 5.415 5.415 4.496 0.919 RESID 35 (Y): CA 52.594 52.594 56.627 -4.032 RESID 35 (Y): CB 38.583 38.583 38.745 -0.162 RESID 35 (Y): H 8.580 8.580 8.041 0.539 RESID 36 (E): N 129.574 129.574 127.963 1.611 RESID 36 (E): HA 4.403 4.403 4.327 0.076 RESID 36 (E): CA 51.421 51.421 54.607 -3.186 RESID 36 (E): CB 28.035 28.035 30.590 -2.555 RESID 36 (E): H 8.118 8.118 8.419 -0.301 RESID 37 (S): N 121.805 121.805 122.898 -1.093 RESID 37 (S): HA 3.754 3.754 3.889 -0.135 RESID 37 (S): CA 57.817 57.817 59.622 -1.805 RESID 37 (S): CB 60.041 60.041 62.979 -2.938 RESID 37 (S): H 8.312 8.312 8.648 -0.336 RESID 38 (S): N 116.337 116.337 113.867 2.470 RESID 38 (S): HA 4.214 4.214 4.592 -0.378 RESID 38 (S): CA 58.237 58.237 58.475 -0.238 RESID 38 (S): CB 60.243 60.243 64.759 -4.516 RESID 38 (S): H 8.389 8.389 7.934 0.455 RESID 39 (L): N 119.070 119.070 120.153 -1.083 RESID 39 (L): HA 4.414 4.414 4.584 -0.170 RESID 39 (L): CA 51.365 51.365 53.678 -2.313 RESID 39 (L): CB 40.504 40.504 45.810 -5.306 RESID 39 (L): H 6.905 6.905 7.271 -0.366 RESID 40 (E): N 118.837 118.837 121.311 -2.474 RESID 40 (E): HA 3.781 3.781 4.548 -0.767 RESID 40 (E): CA 54.621 54.621 56.341 -1.720 RESID 40 (E): CB 26.307 26.307 28.047 -1.740 RESID 40 (E): H 7.814 7.814 8.816 -1.002 RESID 41 (S): N 110.546 110.546 116.303 -5.757 RESID 41 (S): HA 5.730 5.730 4.942 0.788 RESID 41 (S): CA 52.696 52.696 56.825 -4.128 RESID 41 (S): CB 63.820 63.820 65.096 -1.276 RESID 41 (S): H 7.452 7.452 8.188 -0.736 RESID 42 (L): N 124.649 124.649 127.469 -2.820 RESID 42 (L): HA 5.384 5.384 4.854 0.530 RESID 42 (L): CA 51.231 51.231 54.985 -3.754 RESID 42 (L): CB 46.451 46.451 44.988 1.463 RESID 42 (L): H 9.281 9.281 8.305 0.976 RESID 43 (V): N 125.093 125.093 122.738 2.355 RESID 43 (V): HA 4.629 4.629 4.950 -0.321 RESID 43 (V): CA 58.185 58.185 60.340 -2.155 RESID 43 (V): CB 33.136 33.136 35.823 -2.687 RESID 43 (V): H 8.849 8.849 8.274 0.575 RESID 44 (G): N 114.807 114.807 109.495 5.312 RESID 44 (G): CA 43.685 43.685 45.022 -1.337 RESID 44 (G): H 7.156 7.156 8.575 -1.419 RESID 45 (G): N 117.443 117.443 109.329 8.114 RESID 45 (G): CA 43.268 43.268 45.608 -2.340 RESID 45 (G): H 8.582 8.582 7.799 0.783 RESID 46 (V): N 117.075 117.075 118.820 -1.745 RESID 46 (V): HA 4.726 4.726 4.437 0.289 RESID 46 (V): CA 56.843 56.843 61.970 -5.127 RESID 46 (V): CB 33.568 33.568 35.346 -1.778 RESID 46 (V): H 8.875 8.875 8.233 0.642 RESID 47 (I): N 125.899 125.899 129.114 -3.215 RESID 47 (I): HA 4.778 4.778 4.456 0.322 RESID 47 (I): CB 37.664 37.664 39.211 -1.547 RESID 47 (I): H 8.765 8.765 8.368 0.397 RESID 48 (F): N 126.624 126.624 127.694 -1.070 RESID 48 (F): HA 4.777 4.777 4.825 -0.048 RESID 48 (F): CA 56.162 56.162 57.422 -1.260 RESID 48 (F): CB 38.742 38.742 41.097 -2.355 RESID 48 (F): H 9.269 9.269 8.308 0.961 RESID 49 (E): N 123.550 123.550 122.567 0.983 RESID 49 (E): HA 4.021 4.021 3.970 0.051 RESID 49 (E): CA 56.574 56.574 59.881 -3.307 RESID 49 (E): CB 26.939 26.939 29.487 -2.548 RESID 49 (E): H 9.331 9.331 8.495 0.836 RESID 50 (D): N 113.383 113.383 116.327 -2.944 RESID 50 (D): HA 4.443 4.443 4.685 -0.242 RESID 50 (D): CA 51.307 51.307 54.396 -3.089 RESID 50 (D): CB 38.062 38.062 41.451 -3.389 RESID 50 (D): H 7.674 7.674 8.289 -0.615 RESID 51 (G): N 107.745 107.745 109.134 -1.389 RESID 51 (G): CA 42.245 42.245 45.334 -3.089 RESID 51 (G): H 7.884 7.884 7.690 0.194 RESID 52 (R): N 120.713 120.713 120.943 -0.230 RESID 52 (R): HA 4.292 4.292 4.581 -0.289 RESID 52 (R): CA 55.314 55.314 54.987 0.327 RESID 52 (R): CB 29.759 29.759 31.242 -1.483 RESID 52 (R): H 7.880 7.880 8.053 -0.173 RESID 53 (H): N 120.216 120.216 124.829 -4.613 RESID 53 (H): HA 5.671 5.671 5.286 0.385 RESID 53 (H): CA 50.579 50.579 54.126 -3.547 RESID 53 (H): CB 29.165 29.165 31.348 -2.183 RESID 53 (H): H 8.961 8.961 8.392 0.569 RESID 54 (Y): N 121.480 121.480 127.660 -6.180 RESID 54 (Y): HA 5.574 5.574 5.013 0.561 RESID 54 (Y): CA 53.397 53.397 56.490 -3.093 RESID 54 (Y): CB 39.788 39.788 41.967 -2.179 RESID 54 (Y): H 9.259 9.259 8.560 0.699 RESID 55 (T): N 113.818 113.818 117.826 -4.008 RESID 55 (T): HA 5.013 5.013 4.469 0.544 RESID 55 (T): CA 57.994 57.994 62.341 -4.347 RESID 55 (T): CB 67.733 67.733 67.883 -0.150 RESID 55 (T): H 9.242 9.242 8.798 0.444 RESID 56 (F): HA 5.987 5.987 4.950 1.037 RESID 56 (F): CA 53.946 53.946 58.469 -4.523 RESID 56 (F): CB 42.416 42.416 40.677 1.739 RESID 57 (V): N 120.407 120.407 124.767 -4.360 RESID 57 (V): HA 4.683 4.683 4.534 0.149 RESID 57 (V): CA 59.696 59.696 60.527 -0.831 RESID 57 (V): CB 33.227 33.227 34.651 -1.424 RESID 57 (V): H 9.076 9.076 8.433 0.643 RESID 58 (Y): N 131.325 131.325 130.312 1.013 RESID 58 (Y): HA 5.504 5.504 5.105 0.399 RESID 58 (Y): CA 53.883 53.883 56.080 -2.197 RESID 58 (Y): CB 38.558 38.558 40.674 -2.116 RESID 58 (Y): H 9.821 9.821 8.541 1.280 RESID 59 (E): N 123.904 123.904 126.825 -2.921 RESID 59 (E): HA 4.519 4.519 4.451 0.068 RESID 59 (E): CA 52.718 52.718 55.034 -2.316 RESID 59 (E): CB 29.084 29.084 30.595 -1.511 RESID 59 (E): H 8.182 8.182 8.484 -0.302 RESID 60 (N): N 123.227 123.227 123.516 -0.289 RESID 60 (N): HA 4.247 4.247 3.897 0.350 RESID 60 (N): CA 51.876 51.876 56.929 -5.053 RESID 60 (N): CB 34.949 34.949 38.045 -3.096 RESID 60 (N): H 9.566 9.566 8.540 1.026 RESID 61 (E): N 107.647 107.647 114.625 -6.978 RESID 61 (E): HA 3.500 3.500 4.474 -0.974 RESID 61 (E): CA 54.765 54.765 56.337 -1.572 RESID 61 (E): CB 25.167 25.167 32.237 -7.070 RESID 61 (E): H 8.387 8.387 8.063 0.324 RESID 62 (D): N 119.350 119.350 124.044 -4.694 RESID 62 (D): HA 4.724 4.724 4.550 0.174 RESID 62 (D): CB 41.251 41.251 40.552 0.699 RESID 62 (D): H 7.314 7.314 8.008 -0.694 RESID 63 (L): N 123.998 123.998 127.321 -3.323 RESID 63 (L): HA 5.037 5.037 4.700 0.337 RESID 63 (L): CA 51.075 51.075 54.804 -3.729 RESID 63 (L): CB 42.312 42.312 42.635 -0.323 RESID 63 (L): H 8.226 8.226 7.896 0.330 RESID 64 (V): N 127.167 127.167 127.298 -0.131 RESID 64 (V): HA 4.361 4.361 4.149 0.212 RESID 64 (V): CA 58.470 58.470 60.330 -1.860 RESID 64 (V): CB 31.939 31.939 35.516 -3.577 RESID 64 (V): H 8.915 8.915 8.707 0.208 RESID 65 (Y): N 121.421 121.421 117.028 4.393 RESID 65 (Y): HA 5.893 5.893 5.779 0.114 RESID 65 (Y): CA 53.115 53.115 54.602 -1.487 RESID 65 (Y): CB 39.948 39.948 41.238 -1.290 RESID 65 (Y): H 8.207 8.207 7.869 0.338 RESID 66 (E): N 117.842 117.842 118.871 -1.029 RESID 66 (E): HA 4.793 4.793 4.900 -0.107 RESID 66 (E): CB 30.949 30.949 34.192 -3.243 RESID 66 (E): H 8.875 8.875 8.828 0.047 RESID 67 (E): N 125.220 125.220 120.416 4.804 RESID 67 (E): HA 4.084 4.084 3.743 0.341 RESID 67 (E): CA 54.157 54.157 56.047 -1.890 RESID 67 (E): CB 27.697 27.697 30.858 -3.161 RESID 67 (E): H 9.033 9.033 8.774 0.259 RESID 68 (E): N 127.058 127.058 126.416 0.642 RESID 68 (E): HA 4.358 4.358 4.310 0.048 RESID 68 (E): CA 53.193 53.193 55.043 -1.850 RESID 68 (E): CB 28.405 28.405 28.224 0.181 RESID 68 (E): H 8.546 8.546 8.066 0.480 RESID 69 (V): N 125.782 125.782 124.829 0.953 RESID 69 (V): HA 4.046 4.046 3.931 0.115 RESID 69 (V): CA 59.775 59.775 62.809 -3.034 RESID 69 (V): CB 30.174 30.174 31.713 -1.539 RESID 69 (V): H 8.422 8.422 7.905 0.517 N HA C CA CB H RESID 4 (R): -0.633 ----- ----- ----- ----- -0.078 RESID 5 (K): -0.558 -0.016 ----- -3.187 -0.713 0.080 RESID 6 (L): -2.437 -0.621 ----- -1.809 -4.555 -0.050 RESID 7 (M): 4.455 -0.380 ----- -1.763 -3.944 0.077 RESID 8 (K): 2.302 -0.132 ----- -2.581 -1.442 0.864 RESID 9 (T): 1.752 -0.095 ----- -2.642 -2.312 0.655 RESID 10 (Q): 0.326 -0.516 ----- -2.211 -3.003 -0.288 RESID 11 (E): 1.293 -0.147 ----- -1.930 -2.730 0.505 RESID 12 (E): 1.165 -0.125 ----- -2.822 -1.812 -0.221 RESID 13 (L): -1.407 -0.295 ----- -3.221 -0.846 0.204 RESID 14 (T): -0.126 -0.756 ----- -2.133 -2.784 0.514 RESID 15 (E): -1.124 -0.146 ----- -3.030 -2.789 -0.786 RESID 16 (I): -0.485 0.093 ----- -3.302 -1.804 -1.194 RESID 17 (V): 0.788 -0.817 ----- -2.332 -3.295 0.133 RESID 18 (R): 1.236 -0.558 ----- -2.036 -2.702 0.670 RESID 19 (D): 0.645 -0.176 ----- -2.282 -2.857 -0.166 RESID 20 (H): -0.182 -0.340 ----- -2.475 -4.100 -0.402 RESID 21 (F): -3.773 -0.391 ----- 0.307 -3.248 -0.050 RESID 22 (S): 0.285 0.225 ----- -2.929 -2.558 0.034 RESID 23 (D): -3.323 -0.123 ----- -3.453 -2.663 -1.105 RESID 24 (M): -0.622 -0.537 ----- -0.794 -1.426 -0.082 RESID 25 (G): 1.449 ----- ----- -2.433 ----- 0.009 RESID 26 (E): -3.425 -0.011 ----- -1.357 -3.105 -0.197 RESID 27 (I): 4.989 0.390 ----- -0.750 -0.470 0.654 RESID 28 (A): 2.261 0.227 ----- -1.823 -3.619 0.808 RESID 29 (T): -2.816 -0.081 ----- -2.603 -1.280 -0.131 RESID 30 (L): 1.186 0.116 ----- -2.035 -0.499 -0.118 RESID 31 (Y): 1.694 0.360 ----- -2.791 -1.255 0.454 RESID 32 (V): -0.821 0.029 ----- -2.528 -0.711 0.058 RESID 33 (Q): -0.551 0.102 ----- -1.306 -1.162 1.157 RESID 34 (V): -2.130 0.047 ----- -2.357 1.513 0.210 RESID 35 (Y): 4.145 0.919 ----- -4.032 -0.162 0.539 RESID 36 (E): 1.611 0.076 ----- -3.186 -2.555 -0.301 RESID 37 (S): -1.093 -0.135 ----- -1.805 -2.938 -0.336 RESID 38 (S): 2.470 -0.378 ----- -0.238 -4.516 0.455 RESID 39 (L): -1.083 -0.170 ----- -2.313 -5.306 -0.366 RESID 40 (E): -2.474 -0.767 ----- -1.720 -1.740 -1.002 RESID 41 (S): -5.757 0.788 ----- -4.128 -1.276 -0.736 RESID 42 (L): -2.820 0.530 ----- -3.754 1.463 0.976 RESID 43 (V): 2.355 -0.321 ----- -2.155 -2.687 0.575 RESID 44 (G): 5.312 ----- ----- -1.337 ----- -1.419 RESID 45 (G): 8.114 ----- ----- -2.340 ----- 0.783 RESID 46 (V): -1.745 0.289 ----- -5.127 -1.778 0.642 RESID 47 (I): -3.215 0.322 ----- ----- -1.547 0.397 RESID 48 (F): -1.070 -0.048 ----- -1.260 -2.355 0.961 RESID 49 (E): 0.983 0.051 ----- -3.307 -2.548 0.836 RESID 50 (D): -2.944 -0.242 ----- -3.089 -3.389 -0.615 RESID 51 (G): -1.389 ----- ----- -3.089 ----- 0.194 RESID 52 (R): -0.230 -0.289 ----- 0.327 -1.483 -0.173 RESID 53 (H): -4.613 0.385 ----- -3.547 -2.183 0.569 RESID 54 (Y): -6.180 0.561 ----- -3.093 -2.179 0.699 RESID 55 (T): -4.008 0.544 ----- -4.347 -0.150 0.444 RESID 56 (F): ----- 1.037 ----- -4.523 1.739 ----- RESID 57 (V): -4.360 0.149 ----- -0.831 -1.424 0.643 RESID 58 (Y): 1.013 0.399 ----- -2.197 -2.116 1.280 RESID 59 (E): -2.921 0.068 ----- -2.316 -1.511 -0.302 RESID 60 (N): -0.289 0.350 ----- -5.053 -3.096 1.026 RESID 61 (E): -6.978 -0.974 ----- -1.572 -7.070 0.324 RESID 62 (D): -4.694 0.174 ----- ----- 0.699 -0.694 RESID 63 (L): -3.323 0.337 ----- -3.729 -0.323 0.330 RESID 64 (V): -0.131 0.212 ----- -1.860 -3.577 0.208 RESID 65 (Y): 4.393 0.114 ----- -1.487 -1.290 0.338 RESID 66 (E): -1.029 -0.107 ----- ----- -3.243 0.047 RESID 67 (E): 4.804 0.341 ----- -1.890 -3.161 0.259 RESID 68 (E): 0.642 0.048 ----- -1.850 0.181 0.480 RESID 69 (V): 0.953 0.115 ----- -3.034 -1.539 0.517 DATA CS_STAT_INFO N RMS: 2.931 ppm Count: 66 Average Difference: 0.395 +/- 2.927 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 61 Average Difference: 0.005 +/- 0.407 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: 2.674 ppm Count: 62 Average Difference: 2.427 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 2.597 ppm Count: 61 Average Difference: 2.053 +/- 1.603 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 66 Average Difference: -0.146 +/- 0.578 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (D): N 120.996 120.996 119.122 1.874 RESID 3 (D): H 8.416 8.416 8.167 0.249 RESID 4 (R): N 120.957 120.957 118.231 2.726 RESID 4 (R): H 8.187 8.187 8.064 0.123 RESID 5 (K): N 122.746 122.746 122.481 0.265 RESID 5 (K): HA 4.209 4.209 4.513 -0.304 RESID 5 (K): CA 53.562 53.562 56.079 -2.517 RESID 5 (K): CB 30.595 30.595 32.339 -1.744 RESID 5 (K): H 8.223 8.223 7.950 0.273 RESID 6 (L): N 124.432 124.432 124.160 0.272 RESID 6 (L): HA 4.345 4.345 4.629 -0.284 RESID 6 (L): CA 52.051 52.051 53.900 -1.849 RESID 6 (L): CB 39.833 39.833 43.328 -3.495 RESID 6 (L): H 8.258 8.258 8.101 0.157 RESID 7 (M): N 122.420 122.420 119.030 3.390 RESID 7 (M): HA 4.529 4.529 4.625 -0.096 RESID 7 (M): CA 52.288 52.288 53.457 -1.169 RESID 7 (M): CB 30.827 30.827 32.971 -2.144 RESID 7 (M): H 8.284 8.284 8.262 0.022 RESID 8 (K): N 124.204 124.204 123.222 0.982 RESID 8 (K): HA 4.461 4.461 4.529 -0.068 RESID 8 (K): CA 53.986 53.986 56.927 -2.941 RESID 8 (K): CB 31.771 31.771 32.981 -1.210 RESID 8 (K): H 9.420 9.420 8.621 0.799 RESID 9 (T): N 113.488 113.488 116.665 -3.177 RESID 9 (T): HA 4.366 4.366 4.444 -0.078 RESID 9 (T): CA 57.964 57.964 61.853 -3.889 RESID 9 (T): CB 68.912 68.912 70.863 -1.951 RESID 9 (T): H 8.817 8.817 8.416 0.401 RESID 10 (Q): N 121.509 121.509 121.554 -0.045 RESID 10 (Q): HA 3.012 3.012 3.247 -0.235 RESID 10 (Q): CA 57.666 57.666 59.682 -2.016 RESID 10 (Q): CB 24.850 24.850 27.744 -2.894 RESID 10 (Q): H 8.586 8.586 8.559 0.027 RESID 11 (E): N 121.406 121.406 120.154 1.252 RESID 11 (E): HA 3.801 3.801 3.928 -0.127 RESID 11 (E): CA 57.739 57.739 59.866 -2.127 RESID 11 (E): CB 26.332 26.332 29.115 -2.783 RESID 11 (E): H 8.998 8.998 8.472 0.526 RESID 12 (E): N 120.601 120.601 119.659 0.942 RESID 12 (E): HA 3.864 3.864 3.999 -0.135 RESID 12 (E): CA 56.542 56.542 59.359 -2.817 RESID 12 (E): CB 27.796 27.796 29.653 -1.857 RESID 12 (E): H 7.688 7.688 7.867 -0.179 RESID 13 (L): N 117.867 117.867 119.761 -1.894 RESID 13 (L): HA 3.755 3.755 3.877 -0.122 RESID 13 (L): CA 54.855 54.855 58.121 -3.266 RESID 13 (L): CB 40.140 40.140 41.579 -1.439 RESID 13 (L): H 8.172 8.172 7.982 0.190 RESID 14 (T): N 115.136 115.136 114.903 0.233 RESID 14 (T): HA 3.256 3.256 3.906 -0.650 RESID 14 (T): CA 64.768 64.768 66.652 -1.884 RESID 14 (T): CB 65.545 65.545 68.008 -2.463 RESID 14 (T): H 8.166 8.166 8.123 0.043 RESID 15 (E): N 120.674 120.674 121.536 -0.862 RESID 15 (E): HA 3.857 3.857 4.063 -0.206 RESID 15 (E): CA 56.467 56.467 59.384 -2.917 RESID 15 (E): CB 26.370 26.370 29.309 -2.939 RESID 15 (E): H 7.504 7.504 8.159 -0.655 RESID 16 (I): N 119.946 119.946 120.875 -0.929 RESID 16 (I): HA 3.602 3.602 3.589 0.013 RESID 16 (I): CA 62.428 62.428 65.838 -3.410 RESID 16 (I): CB 35.913 35.913 37.798 -1.885 RESID 16 (I): H 7.162 7.162 8.514 -1.352 RESID 17 (V): N 120.087 120.087 118.072 2.015 RESID 17 (V): HA 3.001 3.001 3.393 -0.392 RESID 17 (V): CA 64.706 64.706 65.479 -0.773 RESID 17 (V): CB 28.391 28.391 30.490 -2.099 RESID 17 (V): H 7.539 7.539 7.721 -0.181 RESID 18 (R): N 121.099 121.099 120.922 0.177 RESID 18 (R): HA 3.438 3.438 4.017 -0.579 RESID 18 (R): CA 57.834 57.834 60.026 -2.192 RESID 18 (R): CB 27.388 27.388 30.129 -2.741 RESID 18 (R): H 8.708 8.708 8.239 0.469 RESID 19 (D): N 118.955 118.955 117.967 0.988 RESID 19 (D): HA 4.215 4.215 4.426 -0.211 RESID 19 (D): CA 54.604 54.604 56.897 -2.293 RESID 19 (D): CB 37.705 37.705 40.714 -3.009 RESID 19 (D): H 8.286 8.286 7.984 0.302 RESID 20 (H): N 116.419 116.419 117.266 -0.847 RESID 20 (H): HA 4.147 4.147 4.317 -0.170 RESID 20 (H): CA 56.243 56.243 58.751 -2.507 RESID 20 (H): CB 26.196 26.196 30.215 -4.019 RESID 20 (H): H 7.532 7.532 8.027 -0.495 RESID 21 (F): N 116.347 116.347 117.136 -0.789 RESID 21 (F): HA 4.463 4.463 4.767 -0.304 RESID 21 (F): CA 58.279 58.279 57.597 0.682 RESID 21 (F): CB 36.780 36.780 39.698 -2.918 RESID 21 (F): H 7.983 7.983 8.059 -0.076 RESID 22 (S): N 116.555 116.555 116.905 -0.350 RESID 22 (S): HA 4.541 4.541 4.451 0.090 RESID 22 (S): CA 59.013 59.013 61.035 -2.022 RESID 22 (S): CB 60.225 60.225 63.023 -2.798 RESID 22 (S): H 8.578 8.578 7.830 0.748 RESID 23 (D): N 118.564 118.564 121.772 -3.208 RESID 23 (D): HA 4.581 4.581 4.566 0.015 RESID 23 (D): CA 52.796 52.796 56.116 -3.320 RESID 23 (D): CB 38.460 38.460 40.824 -2.364 RESID 23 (D): H 7.246 7.246 8.572 -1.326 RESID 24 (M): N 116.378 116.378 116.125 0.253 RESID 24 (M): HA 4.207 4.207 4.790 -0.583 RESID 24 (M): CA 53.696 53.696 55.163 -1.467 RESID 24 (M): CB 32.101 32.101 34.712 -2.611 RESID 24 (M): H 7.958 7.958 7.837 0.121 RESID 25 (G): N 107.470 107.470 107.435 0.035 RESID 25 (G): CA 42.230 42.230 45.005 -2.775 RESID 25 (G): H 7.475 7.475 7.638 -0.163 RESID 26 (E): N 117.869 117.869 119.593 -1.724 RESID 26 (E): HA 4.452 4.452 4.701 -0.249 RESID 26 (E): CA 52.851 52.851 55.014 -2.163 RESID 26 (E): CB 27.412 27.412 31.241 -3.829 RESID 26 (E): H 8.397 8.397 8.643 -0.246 RESID 27 (I): N 129.460 129.460 125.571 3.889 RESID 27 (I): HA 3.206 3.206 3.470 -0.264 RESID 27 (I): CA 61.133 61.133 60.898 0.235 RESID 27 (I): CB 36.987 36.987 37.750 -0.763 RESID 27 (I): H 8.980 8.980 8.604 0.376 RESID 28 (A): N 131.875 131.875 131.316 0.559 RESID 28 (A): HA 4.492 4.492 4.286 0.206 RESID 28 (A): CA 50.949 50.949 53.391 -2.442 RESID 28 (A): CB 17.101 17.101 20.201 -3.099 RESID 28 (A): H 9.208 9.208 8.361 0.847 RESID 29 (T): N 112.070 112.070 115.502 -3.432 RESID 29 (T): HA 4.346 4.346 4.456 -0.110 RESID 29 (T): CA 58.963 58.963 61.473 -2.510 RESID 29 (T): CB 69.475 69.475 69.324 0.151 RESID 29 (T): H 7.803 7.803 7.847 -0.044 RESID 30 (L): N 129.754 129.754 129.507 0.247 RESID 30 (L): HA 4.878 4.878 4.676 0.202 RESID 30 (L): CA 52.316 52.316 54.831 -2.515 RESID 30 (L): CB 42.195 42.195 42.652 -0.457 RESID 30 (L): H 8.388 8.388 8.639 -0.251 RESID 31 (Y): N 124.642 124.642 124.221 0.421 RESID 31 (Y): HA 5.108 5.108 4.854 0.254 RESID 31 (Y): CA 52.174 52.174 55.595 -3.421 RESID 31 (Y): CB 38.406 38.406 39.273 -0.867 RESID 31 (Y): H 8.837 8.837 8.507 0.330 RESID 32 (V): N 121.165 121.165 120.261 0.904 RESID 32 (V): HA 4.083 4.083 4.197 -0.114 RESID 32 (V): CA 59.645 59.645 61.239 -1.594 RESID 32 (V): CB 32.016 32.016 34.291 -2.275 RESID 32 (V): H 8.684 8.684 8.040 0.644 RESID 33 (Q): N 126.911 126.911 125.929 0.982 RESID 33 (Q): HA 4.462 4.462 4.134 0.328 RESID 33 (Q): CA 54.266 54.266 56.688 -2.422 RESID 33 (Q): CB 28.717 28.717 29.709 -0.992 RESID 33 (Q): H 9.633 9.633 8.390 1.243 RESID 34 (V): N 117.041 117.041 114.996 2.045 RESID 34 (V): HA 4.313 4.313 4.313 -0.000 RESID 34 (V): CA 59.270 59.270 61.045 -1.775 RESID 34 (V): CB 33.725 33.725 32.367 1.358 RESID 34 (V): H 7.840 7.840 7.319 0.521 RESID 35 (Y): N 128.263 128.263 128.245 0.018 RESID 35 (Y): HA 5.415 5.415 4.721 0.694 RESID 35 (Y): CA 52.594 52.594 55.670 -3.076 RESID 35 (Y): CB 38.583 38.583 38.841 -0.258 RESID 35 (Y): H 8.580 8.580 8.422 0.158 RESID 36 (E): N 129.574 129.574 129.125 0.449 RESID 36 (E): HA 4.403 4.403 4.241 0.162 RESID 36 (E): CA 51.421 51.421 55.206 -3.785 RESID 36 (E): CB 28.035 28.035 29.342 -1.307 RESID 36 (E): H 8.118 8.118 8.344 -0.226 RESID 37 (S): N 121.805 121.805 121.786 0.019 RESID 37 (S): HA 3.754 3.754 3.378 0.376 RESID 37 (S): CA 57.817 57.817 59.646 -1.829 RESID 37 (S): CB 60.041 60.041 62.856 -2.815 RESID 37 (S): H 8.312 8.312 7.915 0.397 RESID 38 (S): N 116.337 116.337 114.049 2.288 RESID 38 (S): HA 4.214 4.214 4.526 -0.312 RESID 38 (S): CA 58.237 58.237 58.447 -0.210 RESID 38 (S): CB 60.243 60.243 64.386 -4.143 RESID 38 (S): H 8.389 8.389 7.531 0.858 RESID 39 (L): N 119.070 119.070 119.696 -0.626 RESID 39 (L): HA 4.414 4.414 4.498 -0.084 RESID 39 (L): CA 51.365 51.365 53.820 -2.455 RESID 39 (L): CB 40.504 40.504 45.377 -4.873 RESID 39 (L): H 6.905 6.905 7.535 -0.630 RESID 40 (E): N 118.837 118.837 120.613 -1.776 RESID 40 (E): HA 3.781 3.781 4.658 -0.877 RESID 40 (E): CA 54.621 54.621 55.644 -1.023 RESID 40 (E): CB 26.307 26.307 28.732 -2.425 RESID 40 (E): H 7.814 7.814 8.587 -0.773 RESID 41 (S): N 110.546 110.546 117.444 -6.898 RESID 41 (S): HA 5.730 5.730 5.193 0.537 RESID 41 (S): CA 52.696 52.696 56.862 -4.166 RESID 41 (S): CB 63.820 63.820 65.349 -1.529 RESID 41 (S): H 7.452 7.452 8.366 -0.914 RESID 42 (L): N 124.649 124.649 129.318 -4.669 RESID 42 (L): HA 5.384 5.384 4.883 0.501 RESID 42 (L): CA 51.231 51.231 54.731 -3.500 RESID 42 (L): CB 46.451 46.451 45.318 1.133 RESID 42 (L): H 9.281 9.281 8.121 1.159 RESID 43 (V): N 125.093 125.093 123.976 1.117 RESID 43 (V): HA 4.629 4.629 4.968 -0.339 RESID 43 (V): CA 58.185 58.185 60.306 -2.121 RESID 43 (V): CB 33.136 33.136 35.683 -2.547 RESID 43 (V): H 8.849 8.849 7.964 0.885 RESID 44 (G): N 114.807 114.807 111.284 3.523 RESID 44 (G): CA 43.685 43.685 45.112 -1.427 RESID 44 (G): H 7.156 7.156 8.417 -1.261 RESID 45 (G): N 117.443 117.443 109.179 8.264 RESID 45 (G): CA 43.268 43.268 45.527 -2.259 RESID 45 (G): H 8.582 8.582 7.771 0.811 RESID 46 (V): N 117.075 117.075 119.490 -2.415 RESID 46 (V): HA 4.726 4.726 4.590 0.136 RESID 46 (V): CA 56.843 56.843 61.336 -4.492 RESID 46 (V): CB 33.568 33.568 35.831 -2.264 RESID 46 (V): H 8.875 8.875 8.153 0.722 RESID 47 (I): N 125.899 125.899 129.213 -3.314 RESID 47 (I): HA 4.778 4.778 4.726 0.052 RESID 47 (I): CB 37.664 37.664 38.398 -0.734 RESID 47 (I): H 8.765 8.765 8.131 0.634 RESID 48 (F): N 126.624 126.624 127.350 -0.726 RESID 48 (F): HA 4.777 4.777 4.731 0.046 RESID 48 (F): CA 56.162 56.162 58.406 -2.244 RESID 48 (F): CB 38.742 38.742 40.266 -1.524 RESID 48 (F): H 9.269 9.269 9.210 0.059 RESID 49 (E): N 123.550 123.550 121.878 1.672 RESID 49 (E): HA 4.021 4.021 4.028 -0.007 RESID 49 (E): CA 56.574 56.574 59.766 -3.192 RESID 49 (E): CB 26.939 26.939 29.540 -2.601 RESID 49 (E): H 9.331 9.331 8.452 0.879 RESID 50 (D): N 113.383 113.383 115.881 -2.498 RESID 50 (D): HA 4.443 4.443 4.611 -0.168 RESID 50 (D): CA 51.307 51.307 54.439 -3.132 RESID 50 (D): CB 38.062 38.062 41.445 -3.383 RESID 50 (D): H 7.674 7.674 8.276 -0.602 RESID 51 (G): N 107.745 107.745 108.102 -0.357 RESID 51 (G): CA 42.245 42.245 44.883 -2.639 RESID 51 (G): H 7.884 7.884 7.644 0.240 RESID 52 (R): N 120.713 120.713 120.375 0.338 RESID 52 (R): HA 4.292 4.292 4.464 -0.172 RESID 52 (R): CA 55.314 55.314 54.215 1.099 RESID 52 (R): CB 29.759 29.759 31.238 -1.479 RESID 52 (R): H 7.880 7.880 7.558 0.322 RESID 53 (H): N 120.216 120.216 123.797 -3.581 RESID 53 (H): HA 5.671 5.671 5.685 -0.014 RESID 53 (H): CA 50.579 50.579 53.498 -2.919 RESID 53 (H): CB 29.165 29.165 32.694 -3.529 RESID 53 (H): H 8.961 8.961 8.535 0.426 RESID 54 (Y): N 121.480 121.480 120.563 0.917 RESID 54 (Y): HA 5.574 5.574 4.480 1.094 RESID 54 (Y): CA 53.397 53.397 56.484 -3.087 RESID 54 (Y): CB 39.788 39.788 42.550 -2.762 RESID 54 (Y): H 9.259 9.259 7.980 1.279 RESID 55 (T): N 113.818 113.818 113.571 0.247 RESID 55 (T): HA 5.013 5.013 4.577 0.436 RESID 55 (T): CA 57.994 57.994 61.145 -3.151 RESID 55 (T): CB 67.733 67.733 68.729 -0.996 RESID 55 (T): H 9.242 9.242 8.426 0.816 RESID 56 (F): HA 5.987 5.987 5.119 0.868 RESID 56 (F): CA 53.946 53.946 58.135 -4.189 RESID 56 (F): CB 42.416 42.416 39.984 2.432 RESID 57 (V): N 120.407 120.407 124.545 -4.138 RESID 57 (V): HA 4.683 4.683 4.393 0.290 RESID 57 (V): CA 59.696 59.696 61.375 -1.679 RESID 57 (V): CB 33.227 33.227 33.656 -0.429 RESID 57 (V): H 9.076 9.076 9.390 -0.314 RESID 58 (Y): N 131.325 131.325 130.031 1.294 RESID 58 (Y): HA 5.504 5.504 5.106 0.398 RESID 58 (Y): CA 53.883 53.883 55.023 -1.140 RESID 58 (Y): CB 38.558 38.558 39.545 -0.987 RESID 58 (Y): H 9.821 9.821 8.473 1.348 RESID 59 (E): N 123.904 123.904 126.443 -2.539 RESID 59 (E): HA 4.519 4.519 4.333 0.186 RESID 59 (E): CA 52.718 52.718 54.828 -2.110 RESID 59 (E): CB 29.084 29.084 28.716 0.368 RESID 59 (E): H 8.182 8.182 8.336 -0.154 RESID 60 (N): N 123.227 123.227 123.955 -0.728 RESID 60 (N): HA 4.247 4.247 4.142 0.105 RESID 60 (N): CA 51.876 51.876 55.632 -3.756 RESID 60 (N): CB 34.949 34.949 37.709 -2.760 RESID 60 (N): H 9.566 9.566 8.492 1.074 RESID 61 (E): N 107.647 107.647 114.805 -7.158 RESID 61 (E): HA 3.500 3.500 4.385 -0.885 RESID 61 (E): CA 54.765 54.765 55.843 -1.079 RESID 61 (E): CB 25.167 25.167 32.223 -7.056 RESID 61 (E): H 8.387 8.387 7.987 0.400 RESID 62 (D): N 119.350 119.350 121.447 -2.097 RESID 62 (D): HA 4.724 4.724 4.932 -0.208 RESID 62 (D): CB 41.251 41.251 43.166 -1.915 RESID 62 (D): H 7.314 7.314 7.750 -0.436 RESID 63 (L): N 123.998 123.998 125.994 -1.996 RESID 63 (L): HA 5.037 5.037 5.245 -0.208 RESID 63 (L): CA 51.075 51.075 54.020 -2.945 RESID 63 (L): CB 42.312 42.312 43.484 -1.173 RESID 63 (L): H 8.226 8.226 8.739 -0.513 RESID 64 (V): N 127.167 127.167 126.063 1.104 RESID 64 (V): HA 4.361 4.361 4.653 -0.292 RESID 64 (V): CA 58.470 58.470 60.831 -2.361 RESID 64 (V): CB 31.939 31.939 35.702 -3.763 RESID 64 (V): H 8.915 8.915 8.892 0.023 RESID 65 (Y): N 121.421 121.421 118.313 3.108 RESID 65 (Y): HA 5.893 5.893 5.613 0.280 RESID 65 (Y): CA 53.115 53.115 56.795 -3.680 RESID 65 (Y): CB 39.948 39.948 40.126 -0.178 RESID 65 (Y): H 8.207 8.207 8.118 0.089 RESID 66 (E): N 117.842 117.842 120.068 -2.226 RESID 66 (E): HA 4.793 4.793 4.665 0.128 RESID 66 (E): CB 30.949 30.949 32.103 -1.154 RESID 66 (E): H 8.875 8.875 9.140 -0.265 RESID 67 (E): N 125.220 125.220 119.141 6.079 RESID 67 (E): HA 4.084 4.084 4.578 -0.494 RESID 67 (E): CA 54.157 54.157 56.702 -2.545 RESID 67 (E): CB 27.697 27.697 32.196 -4.499 RESID 67 (E): H 9.033 9.033 8.457 0.576 RESID 68 (E): N 127.058 127.058 125.294 1.764 RESID 68 (E): HA 4.358 4.358 4.613 -0.255 RESID 68 (E): CA 53.193 53.193 55.783 -2.591 RESID 68 (E): CB 28.405 28.405 31.441 -3.036 RESID 68 (E): H 8.546 8.546 8.184 0.362 RESID 69 (V): N 125.782 125.782 122.339 3.443 RESID 69 (V): HA 4.046 4.046 4.388 -0.342 RESID 69 (V): CA 59.775 59.775 61.703 -1.928 RESID 69 (V): CB 30.174 30.174 32.676 -2.502 RESID 69 (V): H 8.422 8.422 8.544 -0.122 N HA C CA CB H RESID 4 (R): 2.726 ----- ----- ----- ----- 0.123 RESID 5 (K): 0.265 -0.304 ----- -2.517 -1.744 0.273 RESID 6 (L): 0.272 -0.284 ----- -1.849 -3.495 0.157 RESID 7 (M): 3.390 -0.096 ----- -1.169 -2.144 0.022 RESID 8 (K): 0.982 -0.068 ----- -2.941 -1.210 0.799 RESID 9 (T): -3.177 -0.078 ----- -3.889 -1.951 0.401 RESID 10 (Q): -0.045 -0.235 ----- -2.016 -2.894 0.027 RESID 11 (E): 1.252 -0.127 ----- -2.127 -2.783 0.526 RESID 12 (E): 0.942 -0.135 ----- -2.817 -1.857 -0.179 RESID 13 (L): -1.894 -0.122 ----- -3.266 -1.439 0.190 RESID 14 (T): 0.233 -0.650 ----- -1.884 -2.463 0.043 RESID 15 (E): -0.862 -0.206 ----- -2.917 -2.939 -0.655 RESID 16 (I): -0.929 0.013 ----- -3.410 -1.885 -1.352 RESID 17 (V): 2.015 -0.392 ----- -0.773 -2.099 -0.181 RESID 18 (R): 0.177 -0.579 ----- -2.192 -2.741 0.469 RESID 19 (D): 0.988 -0.211 ----- -2.293 -3.009 0.302 RESID 20 (H): -0.847 -0.170 ----- -2.507 -4.019 -0.495 RESID 21 (F): -0.789 -0.304 ----- 0.682 -2.918 -0.076 RESID 22 (S): -0.350 0.090 ----- -2.022 -2.798 0.748 RESID 23 (D): -3.208 0.015 ----- -3.320 -2.364 -1.326 RESID 24 (M): 0.253 -0.583 ----- -1.467 -2.611 0.121 RESID 25 (G): 0.035 ----- ----- -2.775 ----- -0.163 RESID 26 (E): -1.724 -0.249 ----- -2.163 -3.829 -0.246 RESID 27 (I): 3.889 -0.264 ----- 0.235 -0.763 0.376 RESID 28 (A): 0.559 0.206 ----- -2.442 -3.099 0.847 RESID 29 (T): -3.432 -0.110 ----- -2.510 0.151 -0.044 RESID 30 (L): 0.247 0.202 ----- -2.515 -0.457 -0.251 RESID 31 (Y): 0.421 0.254 ----- -3.421 -0.867 0.330 RESID 32 (V): 0.904 -0.114 ----- -1.594 -2.275 0.644 RESID 33 (Q): 0.982 0.328 ----- -2.422 -0.992 1.243 RESID 34 (V): 2.045 -0.000 ----- -1.775 1.358 0.521 RESID 35 (Y): 0.018 0.694 ----- -3.076 -0.258 0.158 RESID 36 (E): 0.449 0.162 ----- -3.785 -1.307 -0.226 RESID 37 (S): 0.019 0.376 ----- -1.829 -2.815 0.397 RESID 38 (S): 2.288 -0.312 ----- -0.210 -4.143 0.858 RESID 39 (L): -0.626 -0.084 ----- -2.455 -4.873 -0.630 RESID 40 (E): -1.776 -0.877 ----- -1.023 -2.425 -0.773 RESID 41 (S): -6.898 0.537 ----- -4.166 -1.529 -0.914 RESID 42 (L): -4.669 0.501 ----- -3.500 1.133 1.159 RESID 43 (V): 1.117 -0.339 ----- -2.121 -2.547 0.885 RESID 44 (G): 3.523 ----- ----- -1.427 ----- -1.261 RESID 45 (G): 8.264 ----- ----- -2.259 ----- 0.811 RESID 46 (V): -2.415 0.136 ----- -4.492 -2.264 0.722 RESID 47 (I): -3.314 0.052 ----- ----- -0.734 0.634 RESID 48 (F): -0.726 0.046 ----- -2.244 -1.524 0.059 RESID 49 (E): 1.672 -0.007 ----- -3.192 -2.601 0.879 RESID 50 (D): -2.498 -0.168 ----- -3.132 -3.383 -0.602 RESID 51 (G): -0.357 ----- ----- -2.639 ----- 0.240 RESID 52 (R): 0.338 -0.172 ----- 1.099 -1.479 0.322 RESID 53 (H): -3.581 -0.014 ----- -2.919 -3.529 0.426 RESID 54 (Y): 0.917 1.094 ----- -3.087 -2.762 1.279 RESID 55 (T): 0.247 0.436 ----- -3.151 -0.996 0.816 RESID 56 (F): ----- 0.868 ----- -4.189 2.432 ----- RESID 57 (V): -4.138 0.290 ----- -1.679 -0.429 -0.314 RESID 58 (Y): 1.294 0.398 ----- -1.140 -0.987 1.348 RESID 59 (E): -2.539 0.186 ----- -2.110 0.368 -0.154 RESID 60 (N): -0.728 0.105 ----- -3.756 -2.760 1.074 RESID 61 (E): -7.158 -0.885 ----- -1.079 -7.056 0.400 RESID 62 (D): -2.097 -0.208 ----- ----- -1.915 -0.436 RESID 63 (L): -1.996 -0.208 ----- -2.945 -1.173 -0.513 RESID 64 (V): 1.104 -0.292 ----- -2.361 -3.763 0.023 RESID 65 (Y): 3.108 0.280 ----- -3.680 -0.178 0.089 RESID 66 (E): -2.226 0.128 ----- ----- -1.154 -0.265 RESID 67 (E): 6.079 -0.494 ----- -2.545 -4.499 0.576 RESID 68 (E): 1.764 -0.255 ----- -2.591 -3.036 0.362 RESID 69 (V): 3.443 -0.342 ----- -1.928 -2.502 -0.122 DATA CS_STAT_INFO N RMS: 2.607 ppm Count: 66 Average Difference: 0.074 +/- 2.626 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 61 Average Difference: 0.042 +/- 0.370 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: 2.595 ppm Count: 62 Average Difference: 2.350 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 2.566 ppm Count: 61 Average Difference: 2.046 +/- 1.561 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 66 Average Difference: -0.163 +/- 0.611 ppm