For BMRB entry 19623: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.169 113.169 107.990 5.179 RESID 2 (G): C 173.996 173.996 173.541 0.455 RESID 2 (G): CA 45.211 45.211 44.883 0.328 RESID 2 (G): H 8.533 8.533 8.388 0.145 RESID 3 (D): N 120.717 120.717 121.038 -0.321 RESID 3 (D): HA 4.559 4.559 4.488 0.071 RESID 3 (D): C 176.675 176.675 176.858 -0.183 RESID 3 (D): CA 54.489 54.489 54.133 0.356 RESID 3 (D): CB 41.197 41.197 41.153 0.044 RESID 3 (D): H 8.412 8.412 8.222 0.190 RESID 4 (K): N 121.955 121.955 125.806 -3.851 RESID 4 (K): HA 4.246 4.246 4.204 0.042 RESID 4 (K): C 177.301 177.301 177.802 -0.501 RESID 4 (K): CA 56.606 56.606 57.578 -0.972 RESID 4 (K): CB 32.436 32.436 32.595 -0.159 RESID 4 (K): H 8.490 8.490 8.422 0.068 RESID 5 (G): N 109.376 109.376 107.408 1.968 RESID 5 (G): C 174.045 174.045 175.093 -1.048 RESID 5 (G): CA 45.305 45.305 45.396 -0.091 RESID 5 (G): H 8.491 8.491 7.990 0.501 RESID 6 (Y): N 120.416 120.416 119.483 0.933 RESID 6 (Y): HA 4.510 4.510 4.502 0.008 RESID 6 (Y): C 175.952 175.952 176.226 -0.274 RESID 6 (Y): CA 58.383 58.383 56.803 1.580 RESID 6 (Y): CB 38.562 38.562 38.984 -0.422 RESID 6 (Y): H 8.134 8.134 8.212 -0.078 RESID 7 (N): N 122.415 122.415 118.963 3.452 RESID 7 (N): HA 4.588 4.588 4.825 -0.237 RESID 7 (N): C 175.521 175.521 176.668 -1.147 RESID 7 (N): CA 53.408 53.408 53.658 -0.251 RESID 7 (N): CB 38.780 38.780 38.777 0.003 RESID 7 (N): H 8.557 8.557 8.740 -0.183 RESID 8 (G): N 109.431 109.431 109.855 -0.424 RESID 8 (G): C 175.609 175.609 176.375 -0.766 RESID 8 (G): CA 45.990 45.990 47.153 -1.163 RESID 8 (G): H 8.285 8.285 8.649 -0.364 RESID 9 (L): N 123.596 123.596 122.344 1.252 RESID 9 (L): HA 3.933 3.933 4.118 -0.185 RESID 9 (L): C 177.458 177.458 178.130 -0.672 RESID 9 (L): CA 58.248 58.248 57.513 0.735 RESID 9 (L): CB 41.690 41.690 41.594 0.096 RESID 9 (L): H 8.136 8.136 7.810 0.326 RESID 10 (A): N 121.310 121.310 120.547 0.763 RESID 10 (A): HA 3.933 3.933 3.969 -0.036 RESID 10 (A): C 181.140 181.140 180.013 1.127 RESID 10 (A): CA 55.505 55.505 55.159 0.346 RESID 10 (A): CB 17.791 17.791 18.156 -0.365 RESID 10 (A): H 8.361 8.361 8.301 0.060 RESID 11 (E): N 118.893 118.893 119.392 -0.499 RESID 11 (E): HA 3.992 3.992 4.095 -0.103 RESID 11 (E): C 178.797 178.797 179.043 -0.246 RESID 11 (E): CA 59.892 59.892 59.072 0.820 RESID 11 (E): CB 28.991 28.991 29.745 -0.754 RESID 11 (E): H 8.490 8.490 8.421 0.069 RESID 12 (A): N 122.362 122.362 122.873 -0.511 RESID 12 (A): HA 4.080 4.080 4.073 0.007 RESID 12 (A): C 181.228 181.228 179.640 1.588 RESID 12 (A): CA 55.218 55.218 55.263 -0.045 RESID 12 (A): CB 18.462 18.462 18.330 0.132 RESID 12 (A): H 8.099 8.099 8.157 -0.058 RESID 13 (K): N 118.689 118.689 118.381 0.308 RESID 13 (K): HA 3.620 3.620 3.990 -0.370 RESID 13 (K): C 177.203 177.203 178.609 -1.406 RESID 13 (K): CA 60.390 60.390 59.811 0.579 RESID 13 (K): CB 33.624 33.624 32.386 1.238 RESID 13 (K): H 8.382 8.382 8.209 0.173 RESID 14 (E): N 117.865 117.865 120.313 -2.448 RESID 14 (E): HA 4.285 4.285 4.038 0.247 RESID 14 (E): C 179.404 179.404 178.941 0.463 RESID 14 (E): CA 60.007 60.007 59.633 0.374 RESID 14 (E): CB 29.418 29.418 29.573 -0.155 RESID 14 (E): H 7.952 7.952 8.145 -0.193 RESID 15 (K): N 119.020 119.020 118.523 0.497 RESID 15 (K): HA 3.933 3.933 4.120 -0.187 RESID 15 (K): C 177.976 177.976 178.883 -0.907 RESID 15 (K): CA 59.591 59.591 58.979 0.612 RESID 15 (K): CB 32.275 32.275 32.359 -0.084 RESID 15 (K): H 8.029 8.029 8.052 -0.023 RESID 16 (A): N 120.410 120.410 123.230 -2.820 RESID 16 (A): HA 3.962 3.962 4.167 -0.205 RESID 16 (A): C 179.140 179.140 179.464 -0.324 RESID 16 (A): CA 55.426 55.426 55.144 0.282 RESID 16 (A): CB 18.410 18.410 18.660 -0.251 RESID 16 (A): H 7.904 7.904 7.857 0.047 RESID 17 (I): N 117.363 117.363 114.943 2.420 RESID 17 (I): HA 5.850 5.850 3.881 1.969 RESID 17 (I): C 177.604 177.604 177.677 -0.073 RESID 17 (I): CA 66.545 66.545 63.912 2.633 RESID 17 (I): CB 37.843 37.843 37.514 0.329 RESID 17 (I): H 8.500 8.500 7.962 0.538 RESID 18 (K): N 119.838 119.838 122.028 -2.190 RESID 18 (K): HA 3.865 3.865 3.893 -0.028 RESID 18 (K): C 176.653 176.653 178.579 -1.926 RESID 18 (K): CA 60.189 60.189 60.313 -0.124 RESID 18 (K): CB 32.260 32.260 32.182 0.078 RESID 18 (K): H 7.833 7.833 7.998 -0.165 RESID 19 (D): N 120.497 120.497 120.146 0.351 RESID 19 (D): HA 4.569 4.569 4.299 0.270 RESID 19 (D): C 179.120 179.120 178.940 0.180 RESID 19 (D): CA 57.108 57.108 57.161 -0.053 RESID 19 (D): CB 40.853 40.853 40.520 0.333 RESID 19 (D): H 8.479 8.479 7.923 0.556 RESID 20 (L): N 121.660 121.660 119.943 1.717 RESID 20 (L): HA 4.148 4.148 3.978 0.170 RESID 20 (L): C 178.377 178.377 179.024 -0.647 RESID 20 (L): CA 58.225 58.225 58.224 0.001 RESID 20 (L): CB 41.585 41.585 41.714 -0.129 RESID 20 (L): H 8.136 8.136 8.005 0.131 RESID 21 (K): N 120.182 120.182 119.197 0.985 RESID 21 (K): HA 3.904 3.904 4.088 -0.184 RESID 21 (K): C 179.785 179.785 179.829 -0.044 RESID 21 (K): CA 59.557 59.557 59.185 0.372 RESID 21 (K): CB 29.655 29.655 32.295 -2.640 RESID 21 (K): H 8.043 8.043 8.028 0.015 RESID 22 (I): N 121.523 121.523 119.899 1.624 RESID 22 (I): HA 3.522 3.522 3.707 -0.185 RESID 22 (I): C 177.399 177.399 176.828 0.571 RESID 22 (I): CA 64.863 64.863 64.032 0.831 RESID 22 (I): CB 38.046 38.046 37.889 0.157 RESID 22 (I): H 8.735 8.735 7.649 1.086 RESID 23 (Y): N 117.506 117.506 117.318 0.188 RESID 23 (Y): HA 4.481 4.481 4.508 -0.027 RESID 23 (Y): C 176.020 176.020 175.551 0.469 RESID 23 (Y): CA 58.369 58.369 57.489 0.880 RESID 23 (Y): CB 38.499 38.499 37.872 0.627 RESID 23 (Y): H 7.291 7.291 7.258 0.033 RESID 24 (G): N 108.209 108.209 108.057 0.152 RESID 24 (G): C 174.651 174.651 174.992 -0.341 RESID 24 (G): CA 46.409 46.409 45.495 0.914 RESID 24 (G): H 7.910 7.910 7.429 0.481 RESID 25 (I): N 119.897 119.897 121.619 -1.722 RESID 25 (I): HA 3.747 3.747 4.132 -0.385 RESID 25 (I): C 175.864 175.864 176.539 -0.675 RESID 25 (I): CA 60.984 60.984 60.476 0.508 RESID 25 (I): CB 37.120 37.120 37.391 -0.271 RESID 25 (I): H 7.383 7.383 7.981 -0.598 RESID 26 (G): N 111.580 111.580 115.069 -3.489 RESID 26 (G): C 174.847 174.847 175.163 -0.316 RESID 26 (G): CA 45.322 45.322 44.294 1.028 RESID 26 (G): H 8.811 8.811 8.405 0.406 RESID 27 (E): N 120.229 120.229 120.087 0.142 RESID 27 (E): C 177.311 177.311 178.597 -1.286 RESID 27 (E): CA 59.730 59.730 59.542 0.188 RESID 27 (E): CB 29.933 29.933 29.684 0.249 RESID 27 (E): H 8.711 8.711 8.959 -0.247 RESID 28 (H): N 117.558 117.558 118.505 -0.947 RESID 28 (H): C 176.949 176.949 176.428 0.521 RESID 28 (H): CA 59.674 59.674 59.293 0.381 RESID 28 (H): CB 29.838 29.838 29.373 0.465 RESID 28 (H): H 8.870 8.870 8.564 0.306 RESID 29 (Y): N 115.589 115.589 115.488 0.101 RESID 29 (Y): HA 4.090 4.090 4.412 -0.322 RESID 29 (Y): C 177.552 177.552 177.389 0.163 RESID 29 (Y): CA 60.998 60.998 60.315 0.683 RESID 29 (Y): CB 38.683 38.683 39.141 -0.458 RESID 29 (Y): H 7.227 7.227 7.558 -0.331 RESID 30 (I): N 120.353 120.353 121.148 -0.795 RESID 30 (I): HA 3.444 3.444 3.543 -0.099 RESID 30 (I): C 178.211 178.211 177.639 0.572 RESID 30 (I): CA 65.640 65.640 65.756 -0.116 RESID 30 (I): CB 37.553 37.553 37.678 -0.125 RESID 30 (I): H 7.485 7.485 7.941 -0.456 RESID 31 (K): N 117.249 117.249 119.261 -2.012 RESID 31 (K): HA 4.011 4.011 4.064 -0.053 RESID 31 (K): C 178.954 178.954 178.869 0.085 RESID 31 (K): CA 58.893 58.893 59.201 -0.308 RESID 31 (K): CB 31.673 31.673 32.179 -0.506 RESID 31 (K): H 8.064 8.064 8.163 -0.099 RESID 32 (L): N 117.176 117.176 119.621 -2.445 RESID 32 (L): HA 3.894 3.894 3.929 -0.035 RESID 32 (L): C 179.883 179.883 177.839 2.044 RESID 32 (L): CA 57.987 57.987 57.508 0.479 RESID 32 (L): CB 41.255 41.255 41.614 -0.359 RESID 32 (L): H 7.154 7.154 7.213 -0.059 RESID 33 (I): N 118.598 118.598 115.527 3.071 RESID 33 (I): HA 3.571 3.571 3.732 -0.161 RESID 33 (I): C 177.917 177.917 178.946 -1.029 RESID 33 (I): CA 63.579 63.579 62.688 0.891 RESID 33 (I): CB 35.702 35.702 37.508 -1.806 RESID 33 (I): H 7.412 7.412 7.454 -0.042 RESID 34 (E): N 116.574 116.574 120.053 -3.479 RESID 34 (E): HA 3.826 3.826 4.003 -0.177 RESID 34 (E): C 178.661 178.661 178.649 0.012 RESID 34 (E): CA 59.689 59.689 59.760 -0.071 RESID 34 (E): CB 29.855 29.855 29.356 0.499 RESID 34 (E): H 7.987 7.987 7.779 0.208 RESID 35 (K): N 114.863 114.863 117.817 -2.954 RESID 35 (K): HA 4.207 4.207 4.310 -0.103 RESID 35 (K): C 176.861 176.861 175.836 1.025 RESID 35 (K): CA 56.328 56.328 55.409 0.919 RESID 35 (K): CB 33.007 33.007 32.719 0.287 RESID 35 (K): H 7.361 7.361 7.736 -0.375 RESID 36 (A): N 124.407 124.407 124.857 -0.450 RESID 36 (A): HA 4.129 4.129 4.209 -0.080 RESID 36 (A): C 178.279 178.279 177.671 0.608 RESID 36 (A): CA 53.257 53.257 52.904 0.353 RESID 36 (A): CB 19.581 19.581 19.707 -0.126 RESID 36 (A): H 7.365 7.365 7.462 -0.097 RESID 37 (K): N 116.217 116.217 119.862 -3.645 RESID 37 (K): HA 4.383 4.383 4.148 0.235 RESID 37 (K): C 176.167 176.167 176.117 0.050 RESID 37 (K): CA 56.602 56.602 57.931 -1.329 RESID 37 (K): CB 34.883 34.883 32.781 2.103 RESID 37 (K): H 8.908 8.908 8.667 0.241 RESID 38 (Q): N 113.293 113.293 114.220 -0.927 RESID 38 (Q): HA 4.813 4.813 4.499 0.314 RESID 38 (Q): C 176.138 176.138 175.502 0.636 RESID 38 (Q): CA 54.117 54.117 54.919 -0.802 RESID 38 (Q): CB 32.222 32.222 31.274 0.948 RESID 38 (Q): H 7.033 7.033 7.552 -0.519 RESID 39 (V): N 125.474 125.474 120.845 4.629 RESID 39 (V): C 177.751 177.751 177.701 0.050 RESID 39 (V): CA 67.737 67.737 66.212 1.525 RESID 39 (V): CB 31.438 31.438 31.390 0.048 RESID 39 (V): H 9.250 9.250 8.734 0.516 RESID 40 (A): N 120.717 120.717 122.523 -1.806 RESID 40 (A): HA 4.041 4.041 4.086 -0.045 RESID 40 (A): C 179.081 179.081 179.339 -0.258 RESID 40 (A): CA 55.059 55.059 55.256 -0.197 RESID 40 (A): CB 17.735 17.735 17.981 -0.246 RESID 40 (A): H 8.903 8.903 8.334 0.569 RESID 41 (A): N 116.698 116.698 121.042 -4.344 RESID 41 (A): HA 4.236 4.236 4.030 0.206 RESID 41 (A): C 180.294 180.294 179.776 0.518 RESID 41 (A): CA 54.688 54.688 54.654 0.034 RESID 41 (A): CB 18.724 18.724 18.141 0.583 RESID 41 (A): H 6.701 6.701 7.485 -0.784 RESID 42 (V): N 119.051 119.051 119.013 0.038 RESID 42 (V): HA 3.278 3.278 3.461 -0.183 RESID 42 (V): C 176.812 176.812 178.318 -1.506 RESID 42 (V): CA 67.641 67.641 67.140 0.501 RESID 42 (V): CB 31.399 31.399 31.611 -0.212 RESID 42 (V): H 7.552 7.552 8.121 -0.569 RESID 43 (E): N 117.715 117.715 119.692 -1.977 RESID 43 (E): HA 3.855 3.855 3.985 -0.130 RESID 43 (E): C 178.973 178.973 178.934 0.039 RESID 43 (E): CA 59.393 59.393 59.938 -0.544 RESID 43 (E): CB 28.811 28.811 29.476 -0.665 RESID 43 (E): H 7.804 7.804 8.217 -0.413 RESID 44 (D): N 119.175 119.175 120.413 -1.238 RESID 44 (D): HA 4.363 4.363 4.462 -0.099 RESID 44 (D): C 178.211 178.211 178.899 -0.688 RESID 44 (D): CA 57.308 57.308 57.095 0.213 RESID 44 (D): CB 40.504 40.504 40.613 -0.109 RESID 44 (D): H 8.169 8.169 8.116 0.053 RESID 45 (L): N 117.848 117.848 120.554 -2.706 RESID 45 (L): HA 4.119 4.119 3.935 0.184 RESID 45 (L): C 178.416 178.416 178.594 -0.178 RESID 45 (L): CA 57.294 57.294 57.944 -0.650 RESID 45 (L): CB 40.474 40.474 41.851 -1.377 RESID 45 (L): H 8.119 8.119 8.479 -0.359 RESID 46 (K): N 119.462 119.462 119.789 -0.327 RESID 46 (K): HA 3.972 3.972 3.809 0.163 RESID 46 (K): C 177.653 177.653 178.626 -0.973 RESID 46 (K): CA 60.276 60.276 60.156 0.120 RESID 46 (K): CB 31.450 31.450 32.154 -0.704 RESID 46 (K): H 8.483 8.483 7.939 0.544 RESID 47 (D): N 117.470 117.470 119.318 -1.848 RESID 47 (D): HA 4.344 4.344 4.341 0.003 RESID 47 (D): C 179.384 179.384 178.996 0.388 RESID 47 (D): CA 57.687 57.687 57.357 0.330 RESID 47 (D): CB 40.809 40.809 40.216 0.593 RESID 47 (D): H 7.846 7.846 7.887 -0.041 RESID 48 (E): N 119.662 119.662 119.679 -0.017 RESID 48 (E): HA 4.011 4.011 4.085 -0.074 RESID 48 (E): C 180.724 180.724 179.357 1.367 RESID 48 (E): CA 60.091 60.091 58.738 1.353 RESID 48 (E): CB 31.991 31.991 29.395 2.596 RESID 48 (E): H 8.327 8.327 7.891 0.436 RESID 49 (I): N 120.308 120.308 120.911 -0.603 RESID 49 (I): HA 3.738 3.738 3.567 0.171 RESID 49 (I): C 179.238 179.238 177.981 1.257 RESID 49 (I): CA 64.592 64.592 65.375 -0.783 RESID 49 (I): CB 37.959 37.959 37.896 0.063 RESID 49 (I): H 7.667 7.667 8.393 -0.726 RESID 50 (L): N 121.274 121.274 119.619 1.655 RESID 50 (L): HA 4.559 4.559 3.904 0.655 RESID 50 (L): C 179.971 179.971 179.041 0.930 RESID 50 (L): CA 57.794 57.794 57.318 0.476 RESID 50 (L): CB 40.856 40.856 41.075 -0.219 RESID 50 (L): H 8.474 8.474 7.912 0.562 RESID 51 (K): N 119.972 119.972 120.009 -0.037 RESID 51 (K): HA 3.982 3.982 3.896 0.086 RESID 51 (K): C 179.189 179.189 178.946 0.243 RESID 51 (K): CA 59.526 59.526 59.712 -0.186 RESID 51 (K): CB 32.175 32.175 32.118 0.057 RESID 51 (K): H 8.197 8.197 8.137 0.060 RESID 52 (A): N 121.059 121.059 120.695 0.364 RESID 52 (A): HA 4.158 4.158 3.981 0.177 RESID 52 (A): C 178.015 178.015 178.469 -0.454 RESID 52 (A): CA 53.662 53.662 54.541 -0.879 RESID 52 (A): CB 17.903 17.903 18.192 -0.288 RESID 52 (A): H 7.809 7.809 7.603 0.206 RESID 53 (H): N 115.943 115.943 116.653 -0.710 RESID 53 (H): HA 4.373 4.373 4.096 0.277 RESID 53 (H): C 174.015 174.015 176.751 -2.736 RESID 53 (H): CA 57.409 57.409 58.616 -1.207 RESID 53 (H): CB 29.010 29.010 29.947 -0.937 RESID 53 (H): H 7.598 7.598 7.618 -0.020 RESID 54 (D): N 119.133 119.133 117.237 1.896 RESID 54 (D): HA 4.442 4.442 4.420 0.022 RESID 54 (D): C 175.609 175.609 175.528 0.081 RESID 54 (D): CA 54.971 54.971 55.317 -0.346 RESID 54 (D): CB 40.209 40.209 40.920 -0.711 RESID 54 (D): H 7.974 7.974 7.944 0.030 RESID 55 (R): N 118.206 118.206 120.622 -2.416 RESID 55 (R): HA 4.324 4.324 4.129 0.195 RESID 55 (R): C 174.671 174.671 174.441 0.230 RESID 55 (R): CA 54.785 54.785 56.364 -1.579 RESID 55 (R): CB 30.507 30.507 29.993 0.514 RESID 55 (R): H 7.943 7.943 7.287 0.656 N HA C CA CB H RESID 3 (D): -0.321 0.071 -0.183 0.356 0.044 0.190 RESID 4 (K): -3.851 0.042 -0.501 -0.972 -0.159 0.068 RESID 5 (G): 1.968 ----- -1.048 -0.091 ----- 0.501 RESID 6 (Y): 0.933 0.008 -0.274 1.580 -0.422 -0.078 RESID 7 (N): 3.452 -0.237 -1.147 -0.251 0.003 -0.183 RESID 8 (G): -0.424 ----- -0.766 -1.163 ----- -0.364 RESID 9 (L): 1.252 -0.185 -0.672 0.735 0.096 0.326 RESID 10 (A): 0.763 -0.036 1.127 0.346 -0.365 0.060 RESID 11 (E): -0.499 -0.103 -0.246 0.820 -0.754 0.069 RESID 12 (A): -0.511 0.007 1.588 -0.045 0.132 -0.058 RESID 13 (K): 0.308 -0.370 -1.406 0.579 1.238 0.173 RESID 14 (E): -2.448 0.247 0.463 0.374 -0.155 -0.193 RESID 15 (K): 0.497 -0.187 -0.907 0.612 -0.084 -0.023 RESID 16 (A): -2.820 -0.205 -0.324 0.282 -0.251 0.047 RESID 17 (I): 2.420 1.969 -0.073 2.633 0.329 0.538 RESID 18 (K): -2.190 -0.028 -1.926 -0.124 0.078 -0.165 RESID 19 (D): 0.351 0.270 0.180 -0.053 0.333 0.556 RESID 20 (L): 1.717 0.170 -0.647 0.001 -0.129 0.131 RESID 21 (K): 0.985 -0.184 -0.044 0.372 -2.640 0.015 RESID 22 (I): 1.624 -0.185 0.571 0.831 0.157 1.086 RESID 23 (Y): 0.188 -0.027 0.469 0.880 0.627 0.033 RESID 24 (G): 0.152 ----- -0.341 0.914 ----- 0.481 RESID 25 (I): -1.722 -0.385 -0.675 0.508 -0.271 -0.598 RESID 26 (G): -3.489 ----- -0.316 1.028 ----- 0.406 RESID 27 (E): 0.142 ----- -1.286 0.188 0.249 -0.247 RESID 28 (H): -0.947 ----- 0.521 0.381 0.465 0.306 RESID 29 (Y): 0.101 -0.322 0.163 0.683 -0.458 -0.331 RESID 30 (I): -0.795 -0.099 0.572 -0.116 -0.125 -0.456 RESID 31 (K): -2.012 -0.053 0.085 -0.308 -0.506 -0.099 RESID 32 (L): -2.445 -0.035 2.044 0.479 -0.359 -0.059 RESID 33 (I): 3.071 -0.161 -1.029 0.891 -1.806 -0.042 RESID 34 (E): -3.479 -0.177 0.012 -0.071 0.499 0.208 RESID 35 (K): -2.954 -0.103 1.025 0.919 0.287 -0.375 RESID 36 (A): -0.450 -0.080 0.608 0.353 -0.126 -0.097 RESID 37 (K): -3.645 0.235 0.050 -1.329 2.103 0.241 RESID 38 (Q): -0.927 0.314 0.636 -0.802 0.948 -0.519 RESID 39 (V): 4.629 ----- 0.050 1.525 0.048 0.516 RESID 40 (A): -1.806 -0.045 -0.258 -0.197 -0.246 0.569 RESID 41 (A): -4.344 0.206 0.518 0.034 0.583 -0.784 RESID 42 (V): 0.038 -0.183 -1.506 0.501 -0.212 -0.569 RESID 43 (E): -1.977 -0.130 0.039 -0.544 -0.665 -0.413 RESID 44 (D): -1.238 -0.099 -0.688 0.213 -0.109 0.053 RESID 45 (L): -2.706 0.184 -0.178 -0.650 -1.377 -0.359 RESID 46 (K): -0.327 0.163 -0.973 0.120 -0.704 0.544 RESID 47 (D): -1.848 0.003 0.388 0.330 0.593 -0.041 RESID 48 (E): -0.017 -0.074 1.367 1.353 2.596 0.436 RESID 49 (I): -0.603 0.171 1.257 -0.783 0.063 -0.726 RESID 50 (L): 1.655 0.655 0.930 0.476 -0.219 0.562 RESID 51 (K): -0.037 0.086 0.243 -0.186 0.057 0.060 RESID 52 (A): 0.364 0.177 -0.454 -0.879 -0.288 0.206 RESID 53 (H): -0.710 0.277 -2.736 -1.207 -0.937 -0.020 RESID 54 (D): 1.896 0.022 0.081 -0.346 -0.711 0.030 RESID 55 (R): -2.416 0.195 0.230 -1.579 0.514 0.656 DATA CS_STAT_INFO N RMS: 2.096 ppm Count: 54 Average Difference: 0.375 +/- 2.082 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 56 Average Difference: -0.058 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.883 ppm Count: 54 Average Difference: 0.091 +/- 0.886 ppm DATA CS_STAT_INFO CA RMS: 0.797 ppm Count: 54 Average Difference: -0.184 +/- 0.783 ppm DATA CS_STAT_INFO CB RMS: 0.811 ppm Count: 49 Average Difference: 0.042 +/- 0.819 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 54 Average Difference: -0.045 +/- 0.383 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.169 113.169 108.295 4.874 RESID 2 (G): C 173.996 173.996 173.401 0.595 RESID 2 (G): CA 45.211 45.211 45.050 0.161 RESID 2 (G): H 8.533 8.533 8.321 0.212 RESID 3 (D): N 120.717 120.717 119.749 0.968 RESID 3 (D): HA 4.559 4.559 4.481 0.078 RESID 3 (D): C 176.675 176.675 177.160 -0.485 RESID 3 (D): CA 54.489 54.489 54.106 0.383 RESID 3 (D): CB 41.197 41.197 40.988 0.209 RESID 3 (D): H 8.412 8.412 7.940 0.472 RESID 4 (K): N 121.955 121.955 123.420 -1.465 RESID 4 (K): HA 4.246 4.246 4.257 -0.011 RESID 4 (K): C 177.301 177.301 177.261 0.040 RESID 4 (K): CA 56.606 56.606 54.529 2.077 RESID 4 (K): CB 32.436 32.436 32.349 0.087 RESID 4 (K): H 8.490 8.490 8.146 0.344 RESID 5 (G): N 109.376 109.376 108.128 1.248 RESID 5 (G): C 174.045 174.045 174.617 -0.572 RESID 5 (G): CA 45.305 45.305 45.596 -0.291 RESID 5 (G): H 8.491 8.491 8.159 0.332 RESID 6 (Y): N 120.416 120.416 118.184 2.232 RESID 6 (Y): HA 4.510 4.510 4.390 0.120 RESID 6 (Y): C 175.952 175.952 175.747 0.205 RESID 6 (Y): CA 58.383 58.383 55.553 2.830 RESID 6 (Y): CB 38.562 38.562 38.854 -0.292 RESID 6 (Y): H 8.134 8.134 8.047 0.087 RESID 7 (N): N 122.415 122.415 121.369 1.046 RESID 7 (N): HA 4.588 4.588 4.523 0.065 RESID 7 (N): C 175.521 175.521 176.085 -0.564 RESID 7 (N): CA 53.408 53.408 53.974 -0.566 RESID 7 (N): CB 38.780 38.780 37.573 1.207 RESID 7 (N): H 8.557 8.557 8.729 -0.172 RESID 8 (G): N 109.431 109.431 113.611 -4.180 RESID 8 (G): C 175.609 175.609 174.935 0.674 RESID 8 (G): CA 45.990 45.990 44.924 1.066 RESID 8 (G): H 8.285 8.285 8.694 -0.409 RESID 9 (L): N 123.596 123.596 122.452 1.144 RESID 9 (L): HA 3.933 3.933 4.146 -0.213 RESID 9 (L): C 177.458 177.458 177.404 0.054 RESID 9 (L): CA 58.248 58.248 58.385 -0.137 RESID 9 (L): CB 41.690 41.690 41.693 -0.003 RESID 9 (L): H 8.136 8.136 7.928 0.208 RESID 10 (A): N 121.310 121.310 120.952 0.358 RESID 10 (A): HA 3.933 3.933 3.873 0.060 RESID 10 (A): C 181.140 181.140 178.928 2.212 RESID 10 (A): CA 55.505 55.505 55.550 -0.045 RESID 10 (A): CB 17.791 17.791 17.737 0.054 RESID 10 (A): H 8.361 8.361 8.668 -0.307 RESID 11 (E): N 118.893 118.893 119.874 -0.981 RESID 11 (E): HA 3.992 3.992 3.970 0.022 RESID 11 (E): C 178.797 178.797 178.263 0.534 RESID 11 (E): CA 59.892 59.892 59.391 0.501 RESID 11 (E): CB 28.991 28.991 29.306 -0.316 RESID 11 (E): H 8.490 8.490 8.237 0.253 RESID 12 (A): N 122.362 122.362 121.824 0.538 RESID 12 (A): HA 4.080 4.080 4.083 -0.003 RESID 12 (A): C 181.228 181.228 179.872 1.356 RESID 12 (A): CA 55.218 55.218 55.174 0.044 RESID 12 (A): CB 18.462 18.462 18.354 0.108 RESID 12 (A): H 8.099 8.099 8.163 -0.064 RESID 13 (K): N 118.689 118.689 118.519 0.170 RESID 13 (K): HA 3.620 3.620 3.910 -0.290 RESID 13 (K): C 177.203 177.203 178.901 -1.698 RESID 13 (K): CA 60.390 60.390 60.290 0.100 RESID 13 (K): CB 33.624 33.624 32.321 1.303 RESID 13 (K): H 8.382 8.382 8.282 0.100 RESID 14 (E): N 117.865 117.865 119.612 -1.747 RESID 14 (E): HA 4.285 4.285 4.087 0.198 RESID 14 (E): C 179.404 179.404 178.952 0.452 RESID 14 (E): CA 60.007 60.007 59.377 0.630 RESID 14 (E): CB 29.418 29.418 29.657 -0.239 RESID 14 (E): H 7.952 7.952 8.098 -0.146 RESID 15 (K): N 119.020 119.020 118.935 0.085 RESID 15 (K): HA 3.933 3.933 4.090 -0.157 RESID 15 (K): C 177.976 177.976 178.956 -0.980 RESID 15 (K): CA 59.591 59.591 59.192 0.399 RESID 15 (K): CB 32.275 32.275 32.387 -0.112 RESID 15 (K): H 8.029 8.029 8.079 -0.050 RESID 16 (A): N 120.410 120.410 122.226 -1.816 RESID 16 (A): HA 3.962 3.962 4.155 -0.193 RESID 16 (A): C 179.140 179.140 179.489 -0.349 RESID 16 (A): CA 55.426 55.426 55.218 0.208 RESID 16 (A): CB 18.410 18.410 18.667 -0.257 RESID 16 (A): H 7.904 7.904 8.106 -0.202 RESID 17 (I): N 117.363 117.363 114.463 2.900 RESID 17 (I): HA 5.850 5.850 3.946 1.904 RESID 17 (I): C 177.604 177.604 177.609 -0.005 RESID 17 (I): CA 66.545 66.545 63.658 2.887 RESID 17 (I): CB 37.843 37.843 37.575 0.268 RESID 17 (I): H 8.500 8.500 7.567 0.933 RESID 18 (K): N 119.838 119.838 122.056 -2.218 RESID 18 (K): HA 3.865 3.865 3.927 -0.062 RESID 18 (K): C 176.653 176.653 178.685 -2.032 RESID 18 (K): CA 60.189 60.189 60.287 -0.098 RESID 18 (K): CB 32.260 32.260 32.176 0.084 RESID 18 (K): H 7.833 7.833 8.179 -0.346 RESID 19 (D): N 120.497 120.497 119.952 0.545 RESID 19 (D): HA 4.569 4.569 4.397 0.172 RESID 19 (D): C 179.120 179.120 178.873 0.247 RESID 19 (D): CA 57.108 57.108 57.010 0.098 RESID 19 (D): CB 40.853 40.853 40.583 0.270 RESID 19 (D): H 8.479 8.479 7.771 0.708 RESID 20 (L): N 121.660 121.660 120.526 1.134 RESID 20 (L): HA 4.148 4.148 4.015 0.133 RESID 20 (L): C 178.377 178.377 178.932 -0.555 RESID 20 (L): CA 58.225 58.225 58.333 -0.108 RESID 20 (L): CB 41.585 41.585 41.703 -0.118 RESID 20 (L): H 8.136 8.136 7.646 0.490 RESID 21 (K): N 120.182 120.182 118.857 1.325 RESID 21 (K): HA 3.904 3.904 4.032 -0.128 RESID 21 (K): C 179.785 179.785 179.185 0.600 RESID 21 (K): CA 59.557 59.557 59.213 0.344 RESID 21 (K): CB 29.655 29.655 32.315 -2.660 RESID 21 (K): H 8.043 8.043 8.009 0.034 RESID 22 (I): N 121.523 121.523 118.638 2.885 RESID 22 (I): HA 3.522 3.522 3.711 -0.189 RESID 22 (I): C 177.399 177.399 177.686 -0.287 RESID 22 (I): CA 64.863 64.863 63.985 0.878 RESID 22 (I): CB 38.046 38.046 37.980 0.067 RESID 22 (I): H 8.735 8.735 7.295 1.440 RESID 23 (Y): N 117.506 117.506 117.358 0.148 RESID 23 (Y): HA 4.481 4.481 4.555 -0.074 RESID 23 (Y): C 176.020 176.020 176.017 0.003 RESID 23 (Y): CA 58.369 58.369 58.116 0.253 RESID 23 (Y): CB 38.499 38.499 37.637 0.862 RESID 23 (Y): H 7.291 7.291 7.740 -0.449 RESID 24 (G): N 108.209 108.209 107.301 0.908 RESID 24 (G): C 174.651 174.651 174.606 0.045 RESID 24 (G): CA 46.409 46.409 45.104 1.305 RESID 24 (G): H 7.910 7.910 7.460 0.450 RESID 25 (I): N 119.897 119.897 122.354 -2.457 RESID 25 (I): HA 3.747 3.747 4.027 -0.280 RESID 25 (I): C 175.864 175.864 176.203 -0.339 RESID 25 (I): CA 60.984 60.984 61.378 -0.394 RESID 25 (I): CB 37.120 37.120 38.773 -1.653 RESID 25 (I): H 7.383 7.383 8.002 -0.619 RESID 26 (G): N 111.580 111.580 114.860 -3.280 RESID 26 (G): C 174.847 174.847 175.096 -0.249 RESID 26 (G): CA 45.322 45.322 44.481 0.841 RESID 26 (G): H 8.811 8.811 8.310 0.501 RESID 27 (E): N 120.229 120.229 119.220 1.009 RESID 27 (E): C 177.311 177.311 178.642 -1.331 RESID 27 (E): CA 59.730 59.730 59.454 0.276 RESID 27 (E): CB 29.933 29.933 29.661 0.272 RESID 27 (E): H 8.711 8.711 8.905 -0.194 RESID 28 (H): N 117.558 117.558 118.493 -0.935 RESID 28 (H): C 176.949 176.949 176.243 0.706 RESID 28 (H): CA 59.674 59.674 59.266 0.408 RESID 28 (H): CB 29.838 29.838 29.416 0.422 RESID 28 (H): H 8.870 8.870 8.597 0.273 RESID 29 (Y): N 115.589 115.589 115.103 0.486 RESID 29 (Y): HA 4.090 4.090 4.467 -0.377 RESID 29 (Y): C 177.552 177.552 177.220 0.332 RESID 29 (Y): CA 60.998 60.998 60.154 0.844 RESID 29 (Y): CB 38.683 38.683 39.379 -0.696 RESID 29 (Y): H 7.227 7.227 7.545 -0.318 RESID 30 (I): N 120.353 120.353 121.301 -0.948 RESID 30 (I): HA 3.444 3.444 3.558 -0.114 RESID 30 (I): C 178.211 178.211 177.655 0.556 RESID 30 (I): CA 65.640 65.640 65.804 -0.164 RESID 30 (I): CB 37.553 37.553 37.766 -0.213 RESID 30 (I): H 7.485 7.485 7.825 -0.340 RESID 31 (K): N 117.249 117.249 119.124 -1.875 RESID 31 (K): HA 4.011 4.011 4.248 -0.237 RESID 31 (K): C 178.954 178.954 178.905 0.049 RESID 31 (K): CA 58.893 58.893 59.055 -0.162 RESID 31 (K): CB 31.673 31.673 32.170 -0.497 RESID 31 (K): H 8.064 8.064 8.247 -0.183 RESID 32 (L): N 117.176 117.176 119.328 -2.152 RESID 32 (L): HA 3.894 3.894 3.929 -0.035 RESID 32 (L): C 179.883 179.883 178.037 1.846 RESID 32 (L): CA 57.987 57.987 57.598 0.389 RESID 32 (L): CB 41.255 41.255 41.840 -0.585 RESID 32 (L): H 7.154 7.154 7.343 -0.189 RESID 33 (I): N 118.598 118.598 115.762 2.836 RESID 33 (I): HA 3.571 3.571 3.724 -0.153 RESID 33 (I): C 177.917 177.917 178.797 -0.880 RESID 33 (I): CA 63.579 63.579 63.623 -0.044 RESID 33 (I): CB 35.702 35.702 38.184 -2.482 RESID 33 (I): H 7.412 7.412 7.423 -0.011 RESID 34 (E): N 116.574 116.574 120.311 -3.737 RESID 34 (E): HA 3.826 3.826 3.996 -0.170 RESID 34 (E): C 178.661 178.661 177.751 0.910 RESID 34 (E): CA 59.689 59.689 59.494 0.195 RESID 34 (E): CB 29.855 29.855 29.439 0.416 RESID 34 (E): H 7.987 7.987 7.919 0.068 RESID 35 (K): N 114.863 114.863 116.170 -1.307 RESID 35 (K): HA 4.207 4.207 4.314 -0.107 RESID 35 (K): C 176.861 176.861 175.592 1.269 RESID 35 (K): CA 56.328 56.328 55.067 1.261 RESID 35 (K): CB 33.007 33.007 32.652 0.355 RESID 35 (K): H 7.361 7.361 7.602 -0.241 RESID 36 (A): N 124.407 124.407 124.216 0.191 RESID 36 (A): HA 4.129 4.129 4.233 -0.104 RESID 36 (A): C 178.279 178.279 176.762 1.517 RESID 36 (A): CA 53.257 53.257 52.571 0.686 RESID 36 (A): CB 19.581 19.581 20.042 -0.461 RESID 36 (A): H 7.365 7.365 7.369 -0.004 RESID 37 (K): N 116.217 116.217 119.081 -2.864 RESID 37 (K): HA 4.383 4.383 4.273 0.110 RESID 37 (K): C 176.167 176.167 176.463 -0.296 RESID 37 (K): CA 56.602 56.602 57.448 -0.846 RESID 37 (K): CB 34.883 34.883 33.526 1.357 RESID 37 (K): H 8.908 8.908 8.423 0.485 RESID 38 (Q): N 113.293 113.293 116.839 -3.546 RESID 38 (Q): HA 4.813 4.813 4.357 0.456 RESID 38 (Q): C 176.138 176.138 176.485 -0.347 RESID 38 (Q): CA 54.117 54.117 54.062 0.055 RESID 38 (Q): CB 32.222 32.222 31.904 0.318 RESID 38 (Q): H 7.033 7.033 7.944 -0.911 RESID 39 (V): N 125.474 125.474 122.952 2.522 RESID 39 (V): C 177.751 177.751 177.535 0.216 RESID 39 (V): CA 67.737 67.737 66.900 0.837 RESID 39 (V): CB 31.438 31.438 31.864 -0.426 RESID 39 (V): H 9.250 9.250 9.165 0.085 RESID 40 (A): N 120.717 120.717 122.160 -1.443 RESID 40 (A): HA 4.041 4.041 4.085 -0.044 RESID 40 (A): C 179.081 179.081 179.119 -0.038 RESID 40 (A): CA 55.059 55.059 55.212 -0.153 RESID 40 (A): CB 17.735 17.735 17.913 -0.178 RESID 40 (A): H 8.903 8.903 8.342 0.561 RESID 41 (A): N 116.698 116.698 121.565 -4.867 RESID 41 (A): HA 4.236 4.236 4.065 0.171 RESID 41 (A): C 180.294 180.294 179.988 0.306 RESID 41 (A): CA 54.688 54.688 54.745 -0.057 RESID 41 (A): CB 18.724 18.724 18.291 0.433 RESID 41 (A): H 6.701 6.701 8.239 -1.538 RESID 42 (V): N 119.051 119.051 118.889 0.162 RESID 42 (V): HA 3.278 3.278 3.472 -0.194 RESID 42 (V): C 176.812 176.812 178.326 -1.514 RESID 42 (V): CA 67.641 67.641 67.118 0.523 RESID 42 (V): CB 31.399 31.399 31.649 -0.250 RESID 42 (V): H 7.552 7.552 8.075 -0.523 RESID 43 (E): N 117.715 117.715 119.635 -1.920 RESID 43 (E): HA 3.855 3.855 4.001 -0.146 RESID 43 (E): C 178.973 178.973 178.955 0.018 RESID 43 (E): CA 59.393 59.393 59.900 -0.507 RESID 43 (E): CB 28.811 28.811 29.483 -0.672 RESID 43 (E): H 7.804 7.804 8.079 -0.275 RESID 44 (D): N 119.175 119.175 120.536 -1.361 RESID 44 (D): HA 4.363 4.363 4.456 -0.093 RESID 44 (D): C 178.211 178.211 178.894 -0.683 RESID 44 (D): CA 57.308 57.308 57.201 0.107 RESID 44 (D): CB 40.504 40.504 40.582 -0.078 RESID 44 (D): H 8.169 8.169 8.247 -0.078 RESID 45 (L): N 117.848 117.848 120.472 -2.624 RESID 45 (L): HA 4.119 4.119 3.945 0.174 RESID 45 (L): C 178.416 178.416 178.599 -0.183 RESID 45 (L): CA 57.294 57.294 57.886 -0.592 RESID 45 (L): CB 40.474 40.474 41.833 -1.359 RESID 45 (L): H 8.119 8.119 8.346 -0.227 RESID 46 (K): N 119.462 119.462 119.825 -0.363 RESID 46 (K): HA 3.972 3.972 3.820 0.152 RESID 46 (K): C 177.653 177.653 178.632 -0.979 RESID 46 (K): CA 60.276 60.276 60.105 0.171 RESID 46 (K): CB 31.450 31.450 32.139 -0.689 RESID 46 (K): H 8.483 8.483 8.038 0.445 RESID 47 (D): N 117.470 117.470 118.931 -1.461 RESID 47 (D): HA 4.344 4.344 4.347 -0.003 RESID 47 (D): C 179.384 179.384 178.684 0.700 RESID 47 (D): CA 57.687 57.687 57.316 0.371 RESID 47 (D): CB 40.809 40.809 40.269 0.540 RESID 47 (D): H 7.846 7.846 7.987 -0.141 RESID 48 (E): N 119.662 119.662 119.755 -0.093 RESID 48 (E): HA 4.011 4.011 4.077 -0.066 RESID 48 (E): C 180.724 180.724 179.361 1.363 RESID 48 (E): CA 60.091 60.091 58.716 1.375 RESID 48 (E): CB 31.991 31.991 29.414 2.577 RESID 48 (E): H 8.327 8.327 7.892 0.435 RESID 49 (I): N 120.308 120.308 120.695 -0.387 RESID 49 (I): HA 3.738 3.738 3.604 0.134 RESID 49 (I): C 179.238 179.238 178.064 1.174 RESID 49 (I): CA 64.592 64.592 65.158 -0.566 RESID 49 (I): CB 37.959 37.959 37.943 0.016 RESID 49 (I): H 7.667 7.667 8.426 -0.759 RESID 50 (L): N 121.274 121.274 119.598 1.676 RESID 50 (L): HA 4.559 4.559 3.769 0.790 RESID 50 (L): C 179.971 179.971 178.787 1.184 RESID 50 (L): CA 57.794 57.794 57.663 0.130 RESID 50 (L): CB 40.856 40.856 41.107 -0.251 RESID 50 (L): H 8.474 8.474 7.784 0.690 RESID 51 (K): N 119.972 119.972 119.229 0.743 RESID 51 (K): HA 3.982 3.982 3.785 0.197 RESID 51 (K): C 179.189 179.189 179.414 -0.225 RESID 51 (K): CA 59.526 59.526 59.495 0.031 RESID 51 (K): CB 32.175 32.175 31.919 0.256 RESID 51 (K): H 8.197 8.197 8.106 0.091 RESID 52 (A): N 121.059 121.059 121.279 -0.220 RESID 52 (A): HA 4.158 4.158 4.013 0.145 RESID 52 (A): C 178.015 178.015 178.072 -0.057 RESID 52 (A): CA 53.662 53.662 54.178 -0.516 RESID 52 (A): CB 17.903 17.903 18.338 -0.435 RESID 52 (A): H 7.809 7.809 7.508 0.301 RESID 53 (H): N 115.943 115.943 112.575 3.368 RESID 53 (H): HA 4.373 4.373 4.588 -0.215 RESID 53 (H): C 174.015 174.015 174.154 -0.139 RESID 53 (H): CA 57.409 57.409 55.982 1.427 RESID 53 (H): CB 29.010 29.010 30.247 -1.237 RESID 53 (H): H 7.598 7.598 7.255 0.343 RESID 54 (D): N 119.133 119.133 117.379 1.754 RESID 54 (D): HA 4.442 4.442 3.939 0.503 RESID 54 (D): C 175.609 175.609 174.921 0.688 RESID 54 (D): CA 54.971 54.971 55.601 -0.630 RESID 54 (D): CB 40.209 40.209 39.397 0.812 RESID 54 (D): H 7.974 7.974 7.667 0.307 RESID 55 (R): N 118.206 118.206 118.537 -0.331 RESID 55 (R): HA 4.324 4.324 4.189 0.135 RESID 55 (R): C 174.671 174.671 174.441 0.230 RESID 55 (R): CA 54.785 54.785 55.042 -0.258 RESID 55 (R): CB 30.507 30.507 29.349 1.158 RESID 55 (R): H 7.943 7.943 7.944 -0.001 N HA C CA CB H RESID 3 (D): 0.968 0.078 -0.485 0.383 0.209 0.472 RESID 4 (K): -1.465 -0.011 0.040 2.077 0.087 0.344 RESID 5 (G): 1.248 ----- -0.572 -0.291 ----- 0.332 RESID 6 (Y): 2.232 0.120 0.205 2.830 -0.292 0.087 RESID 7 (N): 1.046 0.065 -0.564 -0.566 1.207 -0.172 RESID 8 (G): -4.180 ----- 0.674 1.066 ----- -0.409 RESID 9 (L): 1.144 -0.213 0.054 -0.137 -0.003 0.208 RESID 10 (A): 0.358 0.060 2.212 -0.045 0.054 -0.307 RESID 11 (E): -0.981 0.022 0.534 0.501 -0.316 0.253 RESID 12 (A): 0.538 -0.003 1.356 0.044 0.108 -0.064 RESID 13 (K): 0.170 -0.290 -1.698 0.100 1.303 0.100 RESID 14 (E): -1.747 0.198 0.452 0.630 -0.239 -0.146 RESID 15 (K): 0.085 -0.157 -0.980 0.399 -0.112 -0.050 RESID 16 (A): -1.816 -0.193 -0.349 0.208 -0.257 -0.202 RESID 17 (I): 2.900 1.904 -0.005 2.887 0.268 0.933 RESID 18 (K): -2.218 -0.062 -2.032 -0.098 0.084 -0.346 RESID 19 (D): 0.545 0.172 0.247 0.098 0.270 0.708 RESID 20 (L): 1.134 0.133 -0.555 -0.108 -0.118 0.490 RESID 21 (K): 1.325 -0.128 0.600 0.344 -2.660 0.034 RESID 22 (I): 2.885 -0.189 -0.287 0.878 0.067 1.440 RESID 23 (Y): 0.148 -0.074 0.003 0.253 0.862 -0.449 RESID 24 (G): 0.908 ----- 0.045 1.305 ----- 0.450 RESID 25 (I): -2.457 -0.280 -0.339 -0.394 -1.653 -0.619 RESID 26 (G): -3.280 ----- -0.249 0.841 ----- 0.501 RESID 27 (E): 1.009 ----- -1.331 0.276 0.272 -0.194 RESID 28 (H): -0.935 ----- 0.706 0.408 0.422 0.273 RESID 29 (Y): 0.486 -0.377 0.332 0.844 -0.696 -0.318 RESID 30 (I): -0.948 -0.114 0.556 -0.164 -0.213 -0.340 RESID 31 (K): -1.875 -0.237 0.049 -0.162 -0.497 -0.183 RESID 32 (L): -2.152 -0.035 1.846 0.389 -0.585 -0.189 RESID 33 (I): 2.836 -0.153 -0.880 -0.044 -2.482 -0.011 RESID 34 (E): -3.737 -0.170 0.910 0.195 0.416 0.068 RESID 35 (K): -1.307 -0.107 1.269 1.261 0.355 -0.241 RESID 36 (A): 0.191 -0.104 1.517 0.686 -0.461 -0.004 RESID 37 (K): -2.864 0.110 -0.296 -0.846 1.357 0.485 RESID 38 (Q): -3.546 0.456 -0.347 0.055 0.318 -0.911 RESID 39 (V): 2.522 ----- 0.216 0.837 -0.426 0.085 RESID 40 (A): -1.443 -0.044 -0.038 -0.153 -0.178 0.561 RESID 41 (A): -4.867 0.171 0.306 -0.057 0.433 -1.538 RESID 42 (V): 0.162 -0.194 -1.514 0.523 -0.250 -0.523 RESID 43 (E): -1.920 -0.146 0.018 -0.507 -0.672 -0.275 RESID 44 (D): -1.361 -0.093 -0.683 0.107 -0.078 -0.078 RESID 45 (L): -2.624 0.174 -0.183 -0.592 -1.359 -0.227 RESID 46 (K): -0.363 0.152 -0.979 0.171 -0.689 0.445 RESID 47 (D): -1.461 -0.003 0.700 0.371 0.540 -0.141 RESID 48 (E): -0.093 -0.066 1.363 1.375 2.577 0.435 RESID 49 (I): -0.387 0.134 1.174 -0.566 0.016 -0.759 RESID 50 (L): 1.676 0.790 1.184 0.130 -0.251 0.690 RESID 51 (K): 0.743 0.197 -0.225 0.031 0.256 0.091 RESID 52 (A): -0.220 0.145 -0.057 -0.516 -0.435 0.301 RESID 53 (H): 3.368 -0.215 -0.139 1.427 -1.237 0.343 RESID 54 (D): 1.754 0.503 0.688 -0.630 0.812 0.307 RESID 55 (R): -0.331 0.135 0.230 -0.258 1.158 -0.001 DATA CS_STAT_INFO N RMS: 2.038 ppm Count: 54 Average Difference: 0.247 +/- 2.042 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 56 Average Difference: -0.084 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.855 ppm Count: 54 Average Difference: -0.098 +/- 0.857 ppm DATA CS_STAT_INFO CA RMS: 0.834 ppm Count: 54 Average Difference: -0.333 +/- 0.772 ppm DATA CS_STAT_INFO CB RMS: 0.884 ppm Count: 49 Average Difference: 0.055 +/- 0.891 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 54 Average Difference: -0.036 +/- 0.479 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.169 113.169 110.647 2.522 RESID 2 (G): C 173.996 173.996 173.683 0.313 RESID 2 (G): CA 45.211 45.211 45.252 -0.041 RESID 2 (G): H 8.533 8.533 8.965 -0.432 RESID 3 (D): N 120.717 120.717 121.109 -0.392 RESID 3 (D): HA 4.559 4.559 4.581 -0.022 RESID 3 (D): C 176.675 176.675 175.441 1.234 RESID 3 (D): CA 54.489 54.489 53.540 0.949 RESID 3 (D): CB 41.197 41.197 41.905 -0.708 RESID 3 (D): H 8.412 8.412 8.081 0.331 RESID 4 (K): N 121.955 121.955 119.941 2.014 RESID 4 (K): HA 4.246 4.246 4.097 0.149 RESID 4 (K): C 177.301 177.301 177.291 0.010 RESID 4 (K): CA 56.606 56.606 57.057 -0.451 RESID 4 (K): CB 32.436 32.436 32.991 -0.555 RESID 4 (K): H 8.490 8.490 8.417 0.073 RESID 5 (G): N 109.376 109.376 109.477 -0.101 RESID 5 (G): C 174.045 174.045 174.224 -0.179 RESID 5 (G): CA 45.305 45.305 44.745 0.560 RESID 5 (G): H 8.491 8.491 8.582 -0.092 RESID 6 (Y): N 120.416 120.416 120.233 0.183 RESID 6 (Y): HA 4.510 4.510 4.442 0.068 RESID 6 (Y): C 175.952 175.952 176.218 -0.266 RESID 6 (Y): CA 58.383 58.383 57.298 1.085 RESID 6 (Y): CB 38.562 38.562 37.529 1.033 RESID 6 (Y): H 8.134 8.134 8.027 0.107 RESID 7 (N): N 122.415 122.415 124.652 -2.237 RESID 7 (N): HA 4.588 4.588 4.810 -0.222 RESID 7 (N): C 175.521 175.521 176.142 -0.621 RESID 7 (N): CA 53.408 53.408 53.802 -0.394 RESID 7 (N): CB 38.780 38.780 39.868 -1.089 RESID 7 (N): H 8.557 8.557 8.447 0.110 RESID 8 (G): N 109.431 109.431 108.478 0.953 RESID 8 (G): C 175.609 175.609 175.083 0.526 RESID 8 (G): CA 45.990 45.990 44.377 1.613 RESID 8 (G): H 8.285 8.285 8.430 -0.145 RESID 9 (L): N 123.596 123.596 123.460 0.136 RESID 9 (L): HA 3.933 3.933 4.125 -0.192 RESID 9 (L): C 177.458 177.458 178.493 -1.035 RESID 9 (L): CA 58.248 58.248 57.755 0.493 RESID 9 (L): CB 41.690 41.690 41.678 0.012 RESID 9 (L): H 8.136 8.136 8.554 -0.418 RESID 10 (A): N 121.310 121.310 121.129 0.181 RESID 10 (A): HA 3.933 3.933 3.940 -0.007 RESID 10 (A): C 181.140 181.140 179.287 1.853 RESID 10 (A): CA 55.505 55.505 55.065 0.440 RESID 10 (A): CB 17.791 17.791 17.710 0.081 RESID 10 (A): H 8.361 8.361 8.570 -0.209 RESID 11 (E): N 118.893 118.893 118.758 0.135 RESID 11 (E): HA 3.992 3.992 3.741 0.251 RESID 11 (E): C 178.797 178.797 178.789 0.008 RESID 11 (E): CA 59.892 59.892 59.233 0.659 RESID 11 (E): CB 28.991 28.991 29.036 -0.045 RESID 11 (E): H 8.490 8.490 8.547 -0.057 RESID 12 (A): N 122.362 122.362 122.310 0.052 RESID 12 (A): HA 4.080 4.080 4.101 -0.021 RESID 12 (A): C 181.228 181.228 179.540 1.688 RESID 12 (A): CA 55.218 55.218 55.318 -0.100 RESID 12 (A): CB 18.462 18.462 18.436 0.026 RESID 12 (A): H 8.099 8.099 7.988 0.111 RESID 13 (K): N 118.689 118.689 118.632 0.057 RESID 13 (K): HA 3.620 3.620 3.976 -0.356 RESID 13 (K): C 177.203 177.203 178.902 -1.699 RESID 13 (K): CA 60.390 60.390 59.758 0.632 RESID 13 (K): CB 33.624 33.624 32.309 1.315 RESID 13 (K): H 8.382 8.382 8.263 0.119 RESID 14 (E): N 117.865 117.865 120.134 -2.269 RESID 14 (E): HA 4.285 4.285 4.081 0.204 RESID 14 (E): C 179.404 179.404 178.850 0.554 RESID 14 (E): CA 60.007 60.007 59.455 0.552 RESID 14 (E): CB 29.418 29.418 29.272 0.146 RESID 14 (E): H 7.952 7.952 7.969 -0.017 RESID 15 (K): N 119.020 119.020 119.600 -0.580 RESID 15 (K): HA 3.933 3.933 4.147 -0.214 RESID 15 (K): C 177.976 177.976 178.790 -0.814 RESID 15 (K): CA 59.591 59.591 59.145 0.446 RESID 15 (K): CB 32.275 32.275 32.442 -0.167 RESID 15 (K): H 8.029 8.029 7.891 0.138 RESID 16 (A): N 120.410 120.410 121.873 -1.463 RESID 16 (A): HA 3.962 3.962 4.141 -0.179 RESID 16 (A): C 179.140 179.140 180.105 -0.965 RESID 16 (A): CA 55.426 55.426 55.145 0.281 RESID 16 (A): CB 18.410 18.410 18.421 -0.011 RESID 16 (A): H 7.904 7.904 8.105 -0.201 RESID 17 (I): N 117.363 117.363 118.557 -1.194 RESID 17 (I): HA 5.850 5.850 3.645 2.205 RESID 17 (I): C 177.604 177.604 177.823 -0.219 RESID 17 (I): CA 66.545 66.545 65.008 1.536 RESID 17 (I): CB 37.843 37.843 37.894 -0.051 RESID 17 (I): H 8.500 8.500 8.074 0.426 RESID 18 (K): N 119.838 119.838 120.971 -1.133 RESID 18 (K): HA 3.865 3.865 3.862 0.003 RESID 18 (K): C 176.653 176.653 178.814 -2.161 RESID 18 (K): CA 60.189 60.189 60.333 -0.144 RESID 18 (K): CB 32.260 32.260 32.190 0.070 RESID 18 (K): H 7.833 7.833 8.304 -0.471 RESID 19 (D): N 120.497 120.497 120.000 0.497 RESID 19 (D): HA 4.569 4.569 4.306 0.263 RESID 19 (D): C 179.120 179.120 178.938 0.182 RESID 19 (D): CA 57.108 57.108 57.256 -0.148 RESID 19 (D): CB 40.853 40.853 40.441 0.412 RESID 19 (D): H 8.479 8.479 8.133 0.346 RESID 20 (L): N 121.660 121.660 120.277 1.383 RESID 20 (L): HA 4.148 4.148 4.093 0.055 RESID 20 (L): C 178.377 178.377 178.947 -0.570 RESID 20 (L): CA 58.225 58.225 58.181 0.044 RESID 20 (L): CB 41.585 41.585 41.681 -0.096 RESID 20 (L): H 8.136 8.136 7.676 0.460 RESID 21 (K): N 120.182 120.182 119.607 0.575 RESID 21 (K): HA 3.904 3.904 4.049 -0.145 RESID 21 (K): C 179.785 179.785 179.332 0.453 RESID 21 (K): CA 59.557 59.557 59.299 0.258 RESID 21 (K): CB 29.655 29.655 32.373 -2.718 RESID 21 (K): H 8.043 8.043 8.151 -0.108 RESID 22 (I): N 121.523 121.523 119.342 2.181 RESID 22 (I): HA 3.522 3.522 3.687 -0.165 RESID 22 (I): C 177.399 177.399 177.924 -0.525 RESID 22 (I): CA 64.863 64.863 64.340 0.523 RESID 22 (I): CB 38.046 38.046 37.853 0.193 RESID 22 (I): H 8.735 8.735 7.628 1.107 RESID 23 (Y): N 117.506 117.506 117.297 0.209 RESID 23 (Y): HA 4.481 4.481 4.300 0.181 RESID 23 (Y): C 176.020 176.020 176.680 -0.660 RESID 23 (Y): CA 58.369 58.369 59.560 -1.191 RESID 23 (Y): CB 38.499 38.499 38.829 -0.330 RESID 23 (Y): H 7.291 7.291 7.739 -0.448 RESID 24 (G): N 108.209 108.209 106.522 1.687 RESID 24 (G): C 174.651 174.651 174.115 0.536 RESID 24 (G): CA 46.409 46.409 44.707 1.702 RESID 24 (G): H 7.910 7.910 7.671 0.239 RESID 25 (I): N 119.897 119.897 121.729 -1.832 RESID 25 (I): HA 3.747 3.747 4.041 -0.294 RESID 25 (I): C 175.864 175.864 176.315 -0.451 RESID 25 (I): CA 60.984 60.984 61.396 -0.412 RESID 25 (I): CB 37.120 37.120 38.772 -1.652 RESID 25 (I): H 7.383 7.383 7.887 -0.504 RESID 26 (G): N 111.580 111.580 114.975 -3.395 RESID 26 (G): C 174.847 174.847 175.082 -0.235 RESID 26 (G): CA 45.322 45.322 44.419 0.903 RESID 26 (G): H 8.811 8.811 8.349 0.462 RESID 27 (E): N 120.229 120.229 119.644 0.585 RESID 27 (E): C 177.311 177.311 178.550 -1.239 RESID 27 (E): CA 59.730 59.730 59.356 0.374 RESID 27 (E): CB 29.933 29.933 29.671 0.262 RESID 27 (E): H 8.711 8.711 8.932 -0.221 RESID 28 (H): N 117.558 117.558 118.433 -0.875 RESID 28 (H): C 176.949 176.949 176.132 0.817 RESID 28 (H): CA 59.674 59.674 59.125 0.549 RESID 28 (H): CB 29.838 29.838 29.361 0.477 RESID 28 (H): H 8.870 8.870 8.537 0.333 RESID 29 (Y): N 115.589 115.589 115.202 0.387 RESID 29 (Y): HA 4.090 4.090 4.426 -0.336 RESID 29 (Y): C 177.552 177.552 177.811 -0.259 RESID 29 (Y): CA 60.998 60.998 60.216 0.782 RESID 29 (Y): CB 38.683 38.683 39.177 -0.494 RESID 29 (Y): H 7.227 7.227 7.573 -0.346 RESID 30 (I): N 120.353 120.353 121.866 -1.513 RESID 30 (I): HA 3.444 3.444 3.562 -0.118 RESID 30 (I): C 178.211 178.211 177.490 0.721 RESID 30 (I): CA 65.640 65.640 65.551 0.089 RESID 30 (I): CB 37.553 37.553 37.602 -0.049 RESID 30 (I): H 7.485 7.485 7.784 -0.299 RESID 31 (K): N 117.249 117.249 119.421 -2.172 RESID 31 (K): HA 4.011 4.011 4.238 -0.227 RESID 31 (K): C 178.954 178.954 178.999 -0.045 RESID 31 (K): CA 58.893 58.893 59.142 -0.249 RESID 31 (K): CB 31.673 31.673 32.115 -0.442 RESID 31 (K): H 8.064 8.064 7.953 0.111 RESID 32 (L): N 117.176 117.176 119.706 -2.530 RESID 32 (L): HA 3.894 3.894 4.000 -0.106 RESID 32 (L): C 179.883 179.883 179.019 0.864 RESID 32 (L): CA 57.987 57.987 57.670 0.317 RESID 32 (L): CB 41.255 41.255 41.640 -0.385 RESID 32 (L): H 7.154 7.154 7.600 -0.446 RESID 33 (I): N 118.598 118.598 117.670 0.928 RESID 33 (I): HA 3.571 3.571 3.739 -0.168 RESID 33 (I): C 177.917 177.917 178.440 -0.523 RESID 33 (I): CA 63.579 63.579 64.249 -0.670 RESID 33 (I): CB 35.702 35.702 37.883 -2.181 RESID 33 (I): H 7.412 7.412 7.565 -0.153 RESID 34 (E): N 116.574 116.574 120.489 -3.915 RESID 34 (E): HA 3.826 3.826 4.024 -0.198 RESID 34 (E): C 178.661 178.661 178.788 -0.127 RESID 34 (E): CA 59.689 59.689 59.807 -0.118 RESID 34 (E): CB 29.855 29.855 29.331 0.524 RESID 34 (E): H 7.987 7.987 7.940 0.047 RESID 35 (K): N 114.863 114.863 117.529 -2.666 RESID 35 (K): HA 4.207 4.207 4.311 -0.104 RESID 35 (K): C 176.861 176.861 175.831 1.030 RESID 35 (K): CA 56.328 56.328 55.381 0.947 RESID 35 (K): CB 33.007 33.007 32.673 0.334 RESID 35 (K): H 7.361 7.361 7.623 -0.262 RESID 36 (A): N 124.407 124.407 124.237 0.170 RESID 36 (A): HA 4.129 4.129 4.282 -0.153 RESID 36 (A): C 178.279 178.279 177.381 0.898 RESID 36 (A): CA 53.257 53.257 52.849 0.408 RESID 36 (A): CB 19.581 19.581 19.651 -0.070 RESID 36 (A): H 7.365 7.365 7.442 -0.077 RESID 37 (K): N 116.217 116.217 119.374 -3.157 RESID 37 (K): HA 4.383 4.383 4.310 0.073 RESID 37 (K): C 176.167 176.167 175.946 0.221 RESID 37 (K): CA 56.602 56.602 56.654 -0.052 RESID 37 (K): CB 34.883 34.883 32.828 2.055 RESID 37 (K): H 8.908 8.908 8.675 0.233 RESID 38 (Q): N 113.293 113.293 116.002 -2.709 RESID 38 (Q): HA 4.813 4.813 4.469 0.344 RESID 38 (Q): C 176.138 176.138 175.201 0.937 RESID 38 (Q): CA 54.117 54.117 54.576 -0.459 RESID 38 (Q): CB 32.222 32.222 31.110 1.112 RESID 38 (Q): H 7.033 7.033 7.508 -0.475 RESID 39 (V): N 125.474 125.474 122.012 3.462 RESID 39 (V): C 177.751 177.751 177.565 0.186 RESID 39 (V): CA 67.737 67.737 66.022 1.714 RESID 39 (V): CB 31.438 31.438 31.841 -0.403 RESID 39 (V): H 9.250 9.250 8.816 0.434 RESID 40 (A): N 120.717 120.717 122.791 -2.074 RESID 40 (A): HA 4.041 4.041 4.086 -0.045 RESID 40 (A): C 179.081 179.081 179.369 -0.288 RESID 40 (A): CA 55.059 55.059 55.216 -0.157 RESID 40 (A): CB 17.735 17.735 17.968 -0.233 RESID 40 (A): H 8.903 8.903 8.421 0.482 RESID 41 (A): N 116.698 116.698 121.084 -4.386 RESID 41 (A): HA 4.236 4.236 4.047 0.189 RESID 41 (A): C 180.294 180.294 179.733 0.561 RESID 41 (A): CA 54.688 54.688 54.608 0.079 RESID 41 (A): CB 18.724 18.724 18.189 0.535 RESID 41 (A): H 6.701 6.701 7.466 -0.765 RESID 42 (V): N 119.051 119.051 119.002 0.049 RESID 42 (V): HA 3.278 3.278 3.475 -0.197 RESID 42 (V): C 176.812 176.812 178.397 -1.585 RESID 42 (V): CA 67.641 67.641 67.079 0.562 RESID 42 (V): CB 31.399 31.399 31.647 -0.248 RESID 42 (V): H 7.552 7.552 7.992 -0.440 RESID 43 (E): N 117.715 117.715 119.794 -2.079 RESID 43 (E): HA 3.855 3.855 4.006 -0.151 RESID 43 (E): C 178.973 178.973 178.903 0.070 RESID 43 (E): CA 59.393 59.393 59.934 -0.541 RESID 43 (E): CB 28.811 28.811 29.506 -0.695 RESID 43 (E): H 7.804 7.804 8.421 -0.617 RESID 44 (D): N 119.175 119.175 120.642 -1.467 RESID 44 (D): HA 4.363 4.363 4.453 -0.090 RESID 44 (D): C 178.211 178.211 178.915 -0.704 RESID 44 (D): CA 57.308 57.308 57.235 0.073 RESID 44 (D): CB 40.504 40.504 40.575 -0.071 RESID 44 (D): H 8.169 8.169 8.083 0.086 RESID 45 (L): N 117.848 117.848 120.301 -2.453 RESID 45 (L): HA 4.119 4.119 3.967 0.152 RESID 45 (L): C 178.416 178.416 178.620 -0.204 RESID 45 (L): CA 57.294 57.294 57.791 -0.497 RESID 45 (L): CB 40.474 40.474 41.812 -1.338 RESID 45 (L): H 8.119 8.119 8.403 -0.284 RESID 46 (K): N 119.462 119.462 120.150 -0.688 RESID 46 (K): HA 3.972 3.972 3.824 0.148 RESID 46 (K): C 177.653 177.653 178.639 -0.986 RESID 46 (K): CA 60.276 60.276 60.132 0.144 RESID 46 (K): CB 31.450 31.450 32.142 -0.692 RESID 46 (K): H 8.483 8.483 8.096 0.387 RESID 47 (D): N 117.470 117.470 119.258 -1.788 RESID 47 (D): HA 4.344 4.344 4.403 -0.059 RESID 47 (D): C 179.384 179.384 178.976 0.408 RESID 47 (D): CA 57.687 57.687 57.348 0.339 RESID 47 (D): CB 40.809 40.809 40.288 0.521 RESID 47 (D): H 7.846 7.846 8.025 -0.179 RESID 48 (E): N 119.662 119.662 119.955 -0.293 RESID 48 (E): HA 4.011 4.011 4.105 -0.094 RESID 48 (E): C 180.724 180.724 179.380 1.344 RESID 48 (E): CA 60.091 60.091 58.802 1.289 RESID 48 (E): CB 31.991 31.991 29.451 2.539 RESID 48 (E): H 8.327 8.327 7.897 0.430 RESID 49 (I): N 120.308 120.308 120.584 -0.276 RESID 49 (I): HA 3.738 3.738 3.620 0.118 RESID 49 (I): C 179.238 179.238 178.028 1.210 RESID 49 (I): CA 64.592 64.592 65.118 -0.526 RESID 49 (I): CB 37.959 37.959 37.896 0.063 RESID 49 (I): H 7.667 7.667 8.536 -0.869 RESID 50 (L): N 121.274 121.274 121.017 0.257 RESID 50 (L): HA 4.559 4.559 3.917 0.642 RESID 50 (L): C 179.971 179.971 177.997 1.974 RESID 50 (L): CA 57.794 57.794 57.907 -0.113 RESID 50 (L): CB 40.856 40.856 41.272 -0.416 RESID 50 (L): H 8.474 8.474 7.900 0.574 RESID 51 (K): N 119.972 119.972 119.417 0.555 RESID 51 (K): HA 3.982 3.982 3.854 0.128 RESID 51 (K): C 179.189 179.189 178.935 0.254 RESID 51 (K): CA 59.526 59.526 59.947 -0.421 RESID 51 (K): CB 32.175 32.175 32.063 0.112 RESID 51 (K): H 8.197 8.197 8.198 -0.001 RESID 52 (A): N 121.059 121.059 120.691 0.368 RESID 52 (A): HA 4.158 4.158 4.092 0.066 RESID 52 (A): C 178.015 178.015 178.908 -0.893 RESID 52 (A): CA 53.662 53.662 54.424 -0.762 RESID 52 (A): CB 17.903 17.903 18.277 -0.374 RESID 52 (A): H 7.809 7.809 7.718 0.091 RESID 53 (H): N 115.943 115.943 117.572 -1.629 RESID 53 (H): HA 4.373 4.373 4.192 0.181 RESID 53 (H): C 174.015 174.015 176.584 -2.569 RESID 53 (H): CA 57.409 57.409 59.020 -1.611 RESID 53 (H): CB 29.010 29.010 30.044 -1.034 RESID 53 (H): H 7.598 7.598 7.908 -0.310 RESID 54 (D): N 119.133 119.133 118.017 1.116 RESID 54 (D): HA 4.442 4.442 4.412 0.030 RESID 54 (D): C 175.609 175.609 176.695 -1.086 RESID 54 (D): CA 54.971 54.971 55.791 -0.820 RESID 54 (D): CB 40.209 40.209 41.080 -0.871 RESID 54 (D): H 7.974 7.974 8.083 -0.109 RESID 55 (R): N 118.206 118.206 120.832 -2.626 RESID 55 (R): HA 4.324 4.324 4.186 0.138 RESID 55 (R): C 174.671 174.671 175.752 -1.081 RESID 55 (R): CA 54.785 54.785 56.351 -1.566 RESID 55 (R): CB 30.507 30.507 30.845 -0.338 RESID 55 (R): H 7.943 7.943 7.622 0.321 N HA C CA CB H RESID 3 (D): -0.392 -0.022 1.234 0.949 -0.708 0.331 RESID 4 (K): 2.014 0.149 0.010 -0.451 -0.555 0.073 RESID 5 (G): -0.101 ----- -0.179 0.560 ----- -0.092 RESID 6 (Y): 0.183 0.068 -0.266 1.085 1.033 0.107 RESID 7 (N): -2.237 -0.222 -0.621 -0.394 -1.089 0.110 RESID 8 (G): 0.953 ----- 0.526 1.613 ----- -0.145 RESID 9 (L): 0.136 -0.192 -1.035 0.493 0.012 -0.418 RESID 10 (A): 0.181 -0.007 1.853 0.440 0.081 -0.209 RESID 11 (E): 0.135 0.251 0.008 0.659 -0.045 -0.057 RESID 12 (A): 0.052 -0.021 1.688 -0.100 0.026 0.111 RESID 13 (K): 0.057 -0.356 -1.699 0.632 1.315 0.119 RESID 14 (E): -2.269 0.204 0.554 0.552 0.146 -0.017 RESID 15 (K): -0.580 -0.214 -0.814 0.446 -0.167 0.138 RESID 16 (A): -1.463 -0.179 -0.965 0.281 -0.011 -0.201 RESID 17 (I): -1.194 2.205 -0.219 1.536 -0.051 0.426 RESID 18 (K): -1.133 0.003 -2.161 -0.144 0.070 -0.471 RESID 19 (D): 0.497 0.263 0.182 -0.148 0.412 0.346 RESID 20 (L): 1.383 0.055 -0.570 0.044 -0.096 0.460 RESID 21 (K): 0.575 -0.145 0.453 0.258 -2.718 -0.108 RESID 22 (I): 2.181 -0.165 -0.525 0.523 0.193 1.107 RESID 23 (Y): 0.209 0.181 -0.660 -1.191 -0.330 -0.448 RESID 24 (G): 1.687 ----- 0.536 1.702 ----- 0.239 RESID 25 (I): -1.832 -0.294 -0.451 -0.412 -1.652 -0.504 RESID 26 (G): -3.395 ----- -0.235 0.903 ----- 0.462 RESID 27 (E): 0.585 ----- -1.239 0.374 0.262 -0.221 RESID 28 (H): -0.875 ----- 0.817 0.549 0.477 0.333 RESID 29 (Y): 0.387 -0.336 -0.259 0.782 -0.494 -0.346 RESID 30 (I): -1.513 -0.118 0.721 0.089 -0.049 -0.299 RESID 31 (K): -2.172 -0.227 -0.045 -0.249 -0.442 0.111 RESID 32 (L): -2.530 -0.106 0.864 0.317 -0.385 -0.446 RESID 33 (I): 0.928 -0.168 -0.523 -0.670 -2.181 -0.153 RESID 34 (E): -3.915 -0.198 -0.127 -0.118 0.524 0.047 RESID 35 (K): -2.666 -0.104 1.030 0.947 0.334 -0.262 RESID 36 (A): 0.170 -0.153 0.898 0.408 -0.070 -0.077 RESID 37 (K): -3.157 0.073 0.221 -0.052 2.055 0.233 RESID 38 (Q): -2.709 0.344 0.937 -0.459 1.112 -0.475 RESID 39 (V): 3.462 ----- 0.186 1.714 -0.403 0.434 RESID 40 (A): -2.074 -0.045 -0.288 -0.157 -0.233 0.482 RESID 41 (A): -4.386 0.189 0.561 0.079 0.535 -0.765 RESID 42 (V): 0.049 -0.197 -1.585 0.562 -0.248 -0.440 RESID 43 (E): -2.079 -0.151 0.070 -0.541 -0.695 -0.617 RESID 44 (D): -1.467 -0.090 -0.704 0.073 -0.071 0.086 RESID 45 (L): -2.453 0.152 -0.204 -0.497 -1.338 -0.284 RESID 46 (K): -0.688 0.148 -0.986 0.144 -0.692 0.387 RESID 47 (D): -1.788 -0.059 0.408 0.339 0.521 -0.179 RESID 48 (E): -0.293 -0.094 1.344 1.289 2.539 0.430 RESID 49 (I): -0.276 0.118 1.210 -0.526 0.063 -0.869 RESID 50 (L): 0.257 0.642 1.974 -0.113 -0.416 0.574 RESID 51 (K): 0.555 0.128 0.254 -0.421 0.112 -0.001 RESID 52 (A): 0.368 0.066 -0.893 -0.762 -0.374 0.091 RESID 53 (H): -1.629 0.181 -2.569 -1.611 -1.034 -0.310 RESID 54 (D): 1.116 0.030 -1.086 -0.820 -0.871 -0.109 RESID 55 (R): -2.626 0.138 -1.081 -1.566 -0.338 0.321 DATA CS_STAT_INFO N RMS: 1.776 ppm Count: 54 Average Difference: 0.616 +/- 1.682 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 56 Average Difference: -0.052 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 0.955 ppm Count: 54 Average Difference: 0.058 +/- 0.963 ppm DATA CS_STAT_INFO CA RMS: 0.753 ppm Count: 54 Average Difference: -0.165 +/- 0.742 ppm DATA CS_STAT_INFO CB RMS: 0.893 ppm Count: 49 Average Difference: 0.121 +/- 0.894 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 54 Average Difference: 0.026 +/- 0.379 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.169 113.169 107.166 6.003 RESID 2 (G): C 173.996 173.996 173.561 0.435 RESID 2 (G): CA 45.211 45.211 45.322 -0.111 RESID 2 (G): H 8.533 8.533 8.438 0.095 RESID 3 (D): N 120.717 120.717 120.240 0.477 RESID 3 (D): HA 4.559 4.559 4.533 0.026 RESID 3 (D): C 176.675 176.675 175.865 0.810 RESID 3 (D): CA 54.489 54.489 53.627 0.862 RESID 3 (D): CB 41.197 41.197 41.113 0.084 RESID 3 (D): H 8.412 8.412 8.276 0.136 RESID 4 (K): N 121.955 121.955 127.435 -5.480 RESID 4 (K): HA 4.246 4.246 4.117 0.129 RESID 4 (K): C 177.301 177.301 177.378 -0.077 RESID 4 (K): CA 56.606 56.606 58.225 -1.619 RESID 4 (K): CB 32.436 32.436 32.746 -0.310 RESID 4 (K): H 8.490 8.490 8.495 -0.005 RESID 5 (G): N 109.376 109.376 113.119 -3.743 RESID 5 (G): C 174.045 174.045 173.889 0.156 RESID 5 (G): CA 45.305 45.305 44.564 0.741 RESID 5 (G): H 8.491 8.491 8.760 -0.269 RESID 6 (Y): N 120.416 120.416 120.747 -0.331 RESID 6 (Y): HA 4.510 4.510 4.640 -0.130 RESID 6 (Y): C 175.952 175.952 175.729 0.223 RESID 6 (Y): CA 58.383 58.383 57.282 1.101 RESID 6 (Y): CB 38.562 38.562 39.549 -0.987 RESID 6 (Y): H 8.134 8.134 7.856 0.278 RESID 7 (N): N 122.415 122.415 121.963 0.452 RESID 7 (N): HA 4.588 4.588 4.814 -0.226 RESID 7 (N): C 175.521 175.521 176.729 -1.208 RESID 7 (N): CA 53.408 53.408 53.507 -0.099 RESID 7 (N): CB 38.780 38.780 38.641 0.139 RESID 7 (N): H 8.557 8.557 8.903 -0.346 RESID 8 (G): N 109.431 109.431 110.368 -0.937 RESID 8 (G): C 175.609 175.609 175.939 -0.330 RESID 8 (G): CA 45.990 45.990 46.684 -0.694 RESID 8 (G): H 8.285 8.285 8.639 -0.354 RESID 9 (L): N 123.596 123.596 122.485 1.111 RESID 9 (L): HA 3.933 3.933 4.107 -0.174 RESID 9 (L): C 177.458 177.458 178.149 -0.691 RESID 9 (L): CA 58.248 58.248 57.505 0.743 RESID 9 (L): CB 41.690 41.690 41.550 0.140 RESID 9 (L): H 8.136 8.136 7.777 0.359 RESID 10 (A): N 121.310 121.310 120.766 0.544 RESID 10 (A): HA 3.933 3.933 3.919 0.014 RESID 10 (A): C 181.140 181.140 179.989 1.151 RESID 10 (A): CA 55.505 55.505 55.234 0.271 RESID 10 (A): CB 17.791 17.791 18.070 -0.279 RESID 10 (A): H 8.361 8.361 8.335 0.026 RESID 11 (E): N 118.893 118.893 119.198 -0.305 RESID 11 (E): HA 3.992 3.992 4.055 -0.063 RESID 11 (E): C 178.797 178.797 179.061 -0.264 RESID 11 (E): CA 59.892 59.892 59.133 0.759 RESID 11 (E): CB 28.991 28.991 29.736 -0.745 RESID 11 (E): H 8.490 8.490 8.222 0.268 RESID 12 (A): N 122.362 122.362 122.475 -0.113 RESID 12 (A): HA 4.080 4.080 4.048 0.032 RESID 12 (A): C 181.228 181.228 179.651 1.577 RESID 12 (A): CA 55.218 55.218 55.248 -0.030 RESID 12 (A): CB 18.462 18.462 18.234 0.228 RESID 12 (A): H 8.099 8.099 8.196 -0.097 RESID 13 (K): N 118.689 118.689 118.788 -0.099 RESID 13 (K): HA 3.620 3.620 3.981 -0.361 RESID 13 (K): C 177.203 177.203 179.040 -1.837 RESID 13 (K): CA 60.390 60.390 59.995 0.395 RESID 13 (K): CB 33.624 33.624 32.411 1.213 RESID 13 (K): H 8.382 8.382 8.244 0.138 RESID 14 (E): N 117.865 117.865 119.638 -1.773 RESID 14 (E): HA 4.285 4.285 4.043 0.242 RESID 14 (E): C 179.404 179.404 179.138 0.266 RESID 14 (E): CA 60.007 60.007 59.570 0.437 RESID 14 (E): CB 29.418 29.418 29.418 0.000 RESID 14 (E): H 7.952 7.952 8.023 -0.071 RESID 15 (K): N 119.020 119.020 119.612 -0.592 RESID 15 (K): HA 3.933 3.933 4.078 -0.145 RESID 15 (K): C 177.976 177.976 178.808 -0.832 RESID 15 (K): CA 59.591 59.591 59.650 -0.059 RESID 15 (K): CB 32.275 32.275 32.398 -0.123 RESID 15 (K): H 8.029 8.029 8.122 -0.093 RESID 16 (A): N 120.410 120.410 123.020 -2.610 RESID 16 (A): HA 3.962 3.962 4.196 -0.234 RESID 16 (A): C 179.140 179.140 179.715 -0.575 RESID 16 (A): CA 55.426 55.426 54.900 0.526 RESID 16 (A): CB 18.410 18.410 18.469 -0.059 RESID 16 (A): H 7.904 7.904 7.864 0.040 RESID 17 (I): N 117.363 117.363 119.238 -1.875 RESID 17 (I): HA 5.850 5.850 3.557 2.293 RESID 17 (I): C 177.604 177.604 177.847 -0.243 RESID 17 (I): CA 66.545 66.545 65.582 0.964 RESID 17 (I): CB 37.843 37.843 37.781 0.062 RESID 17 (I): H 8.500 8.500 8.442 0.058 RESID 18 (K): N 119.838 119.838 120.303 -0.465 RESID 18 (K): HA 3.865 3.865 3.843 0.022 RESID 18 (K): C 176.653 176.653 178.750 -2.097 RESID 18 (K): CA 60.189 60.189 60.202 -0.013 RESID 18 (K): CB 32.260 32.260 32.189 0.071 RESID 18 (K): H 7.833 7.833 8.092 -0.259 RESID 19 (D): N 120.497 120.497 120.289 0.208 RESID 19 (D): HA 4.569 4.569 4.235 0.334 RESID 19 (D): C 179.120 179.120 178.923 0.197 RESID 19 (D): CA 57.108 57.108 57.254 -0.146 RESID 19 (D): CB 40.853 40.853 40.453 0.400 RESID 19 (D): H 8.479 8.479 8.085 0.394 RESID 20 (L): N 121.660 121.660 120.089 1.571 RESID 20 (L): HA 4.148 4.148 4.139 0.009 RESID 20 (L): C 178.377 178.377 178.966 -0.589 RESID 20 (L): CA 58.225 58.225 58.362 -0.138 RESID 20 (L): CB 41.585 41.585 41.706 -0.121 RESID 20 (L): H 8.136 8.136 8.473 -0.337 RESID 21 (K): N 120.182 120.182 119.455 0.727 RESID 21 (K): HA 3.904 3.904 4.094 -0.190 RESID 21 (K): C 179.785 179.785 179.401 0.384 RESID 21 (K): CA 59.557 59.557 59.276 0.281 RESID 21 (K): CB 29.655 29.655 32.441 -2.786 RESID 21 (K): H 8.043 8.043 7.790 0.253 RESID 22 (I): N 121.523 121.523 119.805 1.718 RESID 22 (I): HA 3.522 3.522 3.708 -0.186 RESID 22 (I): C 177.399 177.399 177.614 -0.215 RESID 22 (I): CA 64.863 64.863 64.502 0.361 RESID 22 (I): CB 38.046 38.046 37.950 0.096 RESID 22 (I): H 8.735 8.735 7.919 0.816 RESID 23 (Y): N 117.506 117.506 116.831 0.675 RESID 23 (Y): HA 4.481 4.481 4.346 0.135 RESID 23 (Y): C 176.020 176.020 176.675 -0.655 RESID 23 (Y): CA 58.369 58.369 59.638 -1.269 RESID 23 (Y): CB 38.499 38.499 39.018 -0.519 RESID 23 (Y): H 7.291 7.291 7.847 -0.556 RESID 24 (G): N 108.209 108.209 105.749 2.460 RESID 24 (G): C 174.651 174.651 174.401 0.250 RESID 24 (G): CA 46.409 46.409 44.704 1.705 RESID 24 (G): H 7.910 7.910 7.695 0.215 RESID 25 (I): N 119.897 119.897 121.605 -1.708 RESID 25 (I): HA 3.747 3.747 4.038 -0.291 RESID 25 (I): C 175.864 175.864 175.972 -0.108 RESID 25 (I): CA 60.984 60.984 60.802 0.182 RESID 25 (I): CB 37.120 37.120 39.238 -2.118 RESID 25 (I): H 7.383 7.383 8.142 -0.759 RESID 26 (G): N 111.580 111.580 113.603 -2.023 RESID 26 (G): C 174.847 174.847 175.189 -0.342 RESID 26 (G): CA 45.322 45.322 44.671 0.651 RESID 26 (G): H 8.811 8.811 8.327 0.484 RESID 27 (E): N 120.229 120.229 121.005 -0.776 RESID 27 (E): C 177.311 177.311 178.693 -1.382 RESID 27 (E): CA 59.730 59.730 59.496 0.234 RESID 27 (E): CB 29.933 29.933 29.735 0.198 RESID 27 (E): H 8.711 8.711 8.975 -0.264 RESID 28 (H): N 117.558 117.558 118.595 -1.037 RESID 28 (H): C 176.949 176.949 176.241 0.708 RESID 28 (H): CA 59.674 59.674 59.251 0.423 RESID 28 (H): CB 29.838 29.838 29.451 0.387 RESID 28 (H): H 8.870 8.870 8.609 0.261 RESID 29 (Y): N 115.589 115.589 114.952 0.637 RESID 29 (Y): HA 4.090 4.090 4.450 -0.360 RESID 29 (Y): C 177.552 177.552 177.291 0.261 RESID 29 (Y): CA 60.998 60.998 60.161 0.837 RESID 29 (Y): CB 38.683 38.683 39.242 -0.559 RESID 29 (Y): H 7.227 7.227 7.701 -0.474 RESID 30 (I): N 120.353 120.353 120.979 -0.626 RESID 30 (I): HA 3.444 3.444 3.648 -0.204 RESID 30 (I): C 178.211 178.211 178.160 0.051 RESID 30 (I): CA 65.640 65.640 65.246 0.394 RESID 30 (I): CB 37.553 37.553 37.846 -0.293 RESID 30 (I): H 7.485 7.485 7.770 -0.285 RESID 31 (K): N 117.249 117.249 119.354 -2.105 RESID 31 (K): HA 4.011 4.011 4.048 -0.037 RESID 31 (K): C 178.954 178.954 178.502 0.452 RESID 31 (K): CA 58.893 58.893 59.005 -0.112 RESID 31 (K): CB 31.673 31.673 32.011 -0.338 RESID 31 (K): H 8.064 8.064 8.251 -0.187 RESID 32 (L): N 117.176 117.176 119.462 -2.286 RESID 32 (L): HA 3.894 3.894 3.968 -0.074 RESID 32 (L): C 179.883 179.883 178.365 1.518 RESID 32 (L): CA 57.987 57.987 57.220 0.767 RESID 32 (L): CB 41.255 41.255 41.684 -0.429 RESID 32 (L): H 7.154 7.154 7.244 -0.090 RESID 33 (I): N 118.598 118.598 117.689 0.909 RESID 33 (I): HA 3.571 3.571 3.757 -0.186 RESID 33 (I): C 177.917 177.917 178.695 -0.778 RESID 33 (I): CA 63.579 63.579 63.678 -0.099 RESID 33 (I): CB 35.702 35.702 37.081 -1.379 RESID 33 (I): H 7.412 7.412 7.561 -0.149 RESID 34 (E): N 116.574 116.574 118.811 -2.237 RESID 34 (E): HA 3.826 3.826 4.029 -0.203 RESID 34 (E): C 178.661 178.661 178.374 0.287 RESID 34 (E): CA 59.689 59.689 59.557 0.132 RESID 34 (E): CB 29.855 29.855 28.937 0.918 RESID 34 (E): H 7.987 7.987 8.194 -0.207 RESID 35 (K): N 114.863 114.863 118.471 -3.608 RESID 35 (K): HA 4.207 4.207 4.216 -0.009 RESID 35 (K): C 176.861 176.861 176.175 0.686 RESID 35 (K): CA 56.328 56.328 55.989 0.339 RESID 35 (K): CB 33.007 33.007 32.520 0.487 RESID 35 (K): H 7.361 7.361 7.311 0.050 RESID 36 (A): N 124.407 124.407 124.080 0.327 RESID 36 (A): HA 4.129 4.129 4.272 -0.143 RESID 36 (A): C 178.279 178.279 177.293 0.986 RESID 36 (A): CA 53.257 53.257 52.910 0.347 RESID 36 (A): CB 19.581 19.581 19.668 -0.087 RESID 36 (A): H 7.365 7.365 7.416 -0.051 RESID 37 (K): N 116.217 116.217 118.832 -2.615 RESID 37 (K): HA 4.383 4.383 4.350 0.033 RESID 37 (K): C 176.167 176.167 176.207 -0.040 RESID 37 (K): CA 56.602 56.602 57.025 -0.423 RESID 37 (K): CB 34.883 34.883 33.533 1.350 RESID 37 (K): H 8.908 8.908 8.689 0.219 RESID 38 (Q): N 113.293 113.293 117.460 -4.167 RESID 38 (Q): HA 4.813 4.813 4.582 0.231 RESID 38 (Q): C 176.138 176.138 176.132 0.006 RESID 38 (Q): CA 54.117 54.117 54.215 -0.097 RESID 38 (Q): CB 32.222 32.222 32.147 0.075 RESID 38 (Q): H 7.033 7.033 7.911 -0.878 RESID 39 (V): N 125.474 125.474 123.336 2.138 RESID 39 (V): C 177.751 177.751 177.546 0.205 RESID 39 (V): CA 67.737 67.737 66.556 1.181 RESID 39 (V): CB 31.438 31.438 31.725 -0.287 RESID 39 (V): H 9.250 9.250 8.925 0.325 RESID 40 (A): N 120.717 120.717 122.565 -1.848 RESID 40 (A): HA 4.041 4.041 4.139 -0.098 RESID 40 (A): C 179.081 179.081 179.491 -0.410 RESID 40 (A): CA 55.059 55.059 55.223 -0.164 RESID 40 (A): CB 17.735 17.735 17.701 0.034 RESID 40 (A): H 8.903 8.903 8.401 0.502 RESID 41 (A): N 116.698 116.698 121.423 -4.725 RESID 41 (A): HA 4.236 4.236 4.081 0.155 RESID 41 (A): C 180.294 180.294 180.036 0.258 RESID 41 (A): CA 54.688 54.688 54.711 -0.023 RESID 41 (A): CB 18.724 18.724 18.307 0.417 RESID 41 (A): H 6.701 6.701 8.222 -1.521 RESID 42 (V): N 119.051 119.051 118.881 0.170 RESID 42 (V): HA 3.278 3.278 3.484 -0.206 RESID 42 (V): C 176.812 176.812 178.305 -1.493 RESID 42 (V): CA 67.641 67.641 67.076 0.565 RESID 42 (V): CB 31.399 31.399 31.632 -0.233 RESID 42 (V): H 7.552 7.552 8.015 -0.463 RESID 43 (E): N 117.715 117.715 119.724 -2.009 RESID 43 (E): HA 3.855 3.855 4.006 -0.151 RESID 43 (E): C 178.973 178.973 178.923 0.050 RESID 43 (E): CA 59.393 59.393 59.914 -0.521 RESID 43 (E): CB 28.811 28.811 29.427 -0.615 RESID 43 (E): H 7.804 7.804 8.217 -0.413 RESID 44 (D): N 119.175 119.175 120.579 -1.404 RESID 44 (D): HA 4.363 4.363 4.474 -0.111 RESID 44 (D): C 178.211 178.211 178.885 -0.674 RESID 44 (D): CA 57.308 57.308 57.184 0.124 RESID 44 (D): CB 40.504 40.504 40.543 -0.039 RESID 44 (D): H 8.169 8.169 8.284 -0.115 RESID 45 (L): N 117.848 117.848 120.501 -2.653 RESID 45 (L): HA 4.119 4.119 3.968 0.151 RESID 45 (L): C 178.416 178.416 178.650 -0.234 RESID 45 (L): CA 57.294 57.294 57.907 -0.613 RESID 45 (L): CB 40.474 40.474 41.834 -1.359 RESID 45 (L): H 8.119 8.119 8.476 -0.357 RESID 46 (K): N 119.462 119.462 120.145 -0.683 RESID 46 (K): HA 3.972 3.972 3.892 0.080 RESID 46 (K): C 177.653 177.653 178.622 -0.969 RESID 46 (K): CA 60.276 60.276 60.170 0.106 RESID 46 (K): CB 31.450 31.450 32.193 -0.743 RESID 46 (K): H 8.483 8.483 8.095 0.388 RESID 47 (D): N 117.470 117.470 119.348 -1.878 RESID 47 (D): HA 4.344 4.344 4.476 -0.132 RESID 47 (D): C 179.384 179.384 179.087 0.297 RESID 47 (D): CA 57.687 57.687 57.345 0.342 RESID 47 (D): CB 40.809 40.809 40.324 0.485 RESID 47 (D): H 7.846 7.846 8.070 -0.224 RESID 48 (E): N 119.662 119.662 120.118 -0.456 RESID 48 (E): HA 4.011 4.011 4.149 -0.138 RESID 48 (E): C 180.724 180.724 179.375 1.349 RESID 48 (E): CA 60.091 60.091 58.875 1.216 RESID 48 (E): CB 31.991 31.991 29.633 2.358 RESID 48 (E): H 8.327 8.327 8.264 0.063 RESID 49 (I): N 120.308 120.308 120.629 -0.321 RESID 49 (I): HA 3.738 3.738 3.708 0.030 RESID 49 (I): C 179.238 179.238 178.141 1.097 RESID 49 (I): CA 64.592 64.592 65.067 -0.475 RESID 49 (I): CB 37.959 37.959 38.097 -0.138 RESID 49 (I): H 7.667 7.667 8.422 -0.755 RESID 50 (L): N 121.274 121.274 120.997 0.277 RESID 50 (L): HA 4.559 4.559 3.914 0.645 RESID 50 (L): C 179.971 179.971 177.870 2.101 RESID 50 (L): CA 57.794 57.794 58.292 -0.498 RESID 50 (L): CB 40.856 40.856 41.474 -0.618 RESID 50 (L): H 8.474 8.474 8.177 0.297 RESID 51 (K): N 119.972 119.972 119.441 0.531 RESID 51 (K): HA 3.982 3.982 3.926 0.056 RESID 51 (K): C 179.189 179.189 179.225 -0.036 RESID 51 (K): CA 59.526 59.526 59.357 0.169 RESID 51 (K): CB 32.175 32.175 32.238 -0.063 RESID 51 (K): H 8.197 8.197 8.127 0.070 RESID 52 (A): N 121.059 121.059 121.697 -0.638 RESID 52 (A): HA 4.158 4.158 4.001 0.157 RESID 52 (A): C 178.015 178.015 178.855 -0.840 RESID 52 (A): CA 53.662 53.662 54.382 -0.720 RESID 52 (A): CB 17.903 17.903 18.337 -0.434 RESID 52 (A): H 7.809 7.809 7.903 -0.094 RESID 53 (H): N 115.943 115.943 112.568 3.375 RESID 53 (H): HA 4.373 4.373 4.594 -0.221 RESID 53 (H): C 174.015 174.015 174.191 -0.176 RESID 53 (H): CA 57.409 57.409 56.895 0.514 RESID 53 (H): CB 29.010 29.010 30.417 -1.407 RESID 53 (H): H 7.598 7.598 7.460 0.138 RESID 54 (D): N 119.133 119.133 118.169 0.964 RESID 54 (D): HA 4.442 4.442 4.395 0.047 RESID 54 (D): C 175.609 175.609 176.044 -0.435 RESID 54 (D): CA 54.971 54.971 55.621 -0.650 RESID 54 (D): CB 40.209 40.209 39.130 1.079 RESID 54 (D): H 7.974 7.974 8.014 -0.040 RESID 55 (R): N 118.206 118.206 117.329 0.877 RESID 55 (R): HA 4.324 4.324 4.451 -0.127 RESID 55 (R): C 174.671 174.671 175.238 -0.567 RESID 55 (R): CA 54.785 54.785 54.915 -0.130 RESID 55 (R): CB 30.507 30.507 30.262 0.245 RESID 55 (R): H 7.943 7.943 7.730 0.213 N HA C CA CB H RESID 3 (D): 0.477 0.026 0.810 0.862 0.084 0.136 RESID 4 (K): -5.480 0.129 -0.077 -1.619 -0.310 -0.005 RESID 5 (G): -3.743 ----- 0.156 0.741 ----- -0.269 RESID 6 (Y): -0.331 -0.130 0.223 1.101 -0.987 0.278 RESID 7 (N): 0.452 -0.226 -1.208 -0.099 0.139 -0.346 RESID 8 (G): -0.937 ----- -0.330 -0.694 ----- -0.354 RESID 9 (L): 1.111 -0.174 -0.691 0.743 0.140 0.359 RESID 10 (A): 0.544 0.014 1.151 0.271 -0.279 0.026 RESID 11 (E): -0.305 -0.063 -0.264 0.759 -0.745 0.268 RESID 12 (A): -0.113 0.032 1.577 -0.030 0.228 -0.097 RESID 13 (K): -0.099 -0.361 -1.837 0.395 1.213 0.138 RESID 14 (E): -1.773 0.242 0.266 0.437 0.000 -0.071 RESID 15 (K): -0.592 -0.145 -0.832 -0.059 -0.123 -0.093 RESID 16 (A): -2.610 -0.234 -0.575 0.526 -0.059 0.040 RESID 17 (I): -1.875 2.293 -0.243 0.964 0.062 0.058 RESID 18 (K): -0.465 0.022 -2.097 -0.013 0.071 -0.259 RESID 19 (D): 0.208 0.334 0.197 -0.146 0.400 0.394 RESID 20 (L): 1.571 0.009 -0.589 -0.138 -0.121 -0.337 RESID 21 (K): 0.727 -0.190 0.384 0.281 -2.786 0.253 RESID 22 (I): 1.718 -0.186 -0.215 0.361 0.096 0.816 RESID 23 (Y): 0.675 0.135 -0.655 -1.269 -0.519 -0.556 RESID 24 (G): 2.460 ----- 0.250 1.705 ----- 0.215 RESID 25 (I): -1.708 -0.291 -0.108 0.182 -2.118 -0.759 RESID 26 (G): -2.023 ----- -0.342 0.651 ----- 0.484 RESID 27 (E): -0.776 ----- -1.382 0.234 0.198 -0.264 RESID 28 (H): -1.037 ----- 0.708 0.423 0.387 0.261 RESID 29 (Y): 0.637 -0.360 0.261 0.837 -0.559 -0.474 RESID 30 (I): -0.626 -0.204 0.051 0.394 -0.293 -0.285 RESID 31 (K): -2.105 -0.037 0.452 -0.112 -0.338 -0.187 RESID 32 (L): -2.286 -0.074 1.518 0.767 -0.429 -0.090 RESID 33 (I): 0.909 -0.186 -0.778 -0.099 -1.379 -0.149 RESID 34 (E): -2.237 -0.203 0.287 0.132 0.918 -0.207 RESID 35 (K): -3.608 -0.009 0.686 0.339 0.487 0.050 RESID 36 (A): 0.327 -0.143 0.986 0.347 -0.087 -0.051 RESID 37 (K): -2.615 0.033 -0.040 -0.423 1.350 0.219 RESID 38 (Q): -4.167 0.231 0.006 -0.097 0.075 -0.878 RESID 39 (V): 2.138 ----- 0.205 1.181 -0.287 0.325 RESID 40 (A): -1.848 -0.098 -0.410 -0.164 0.034 0.502 RESID 41 (A): -4.725 0.155 0.258 -0.023 0.417 -1.521 RESID 42 (V): 0.170 -0.206 -1.493 0.565 -0.233 -0.463 RESID 43 (E): -2.009 -0.151 0.050 -0.521 -0.615 -0.413 RESID 44 (D): -1.404 -0.111 -0.674 0.124 -0.039 -0.115 RESID 45 (L): -2.653 0.151 -0.234 -0.613 -1.359 -0.357 RESID 46 (K): -0.683 0.080 -0.969 0.106 -0.743 0.388 RESID 47 (D): -1.878 -0.132 0.297 0.342 0.485 -0.224 RESID 48 (E): -0.456 -0.138 1.349 1.216 2.358 0.063 RESID 49 (I): -0.321 0.030 1.097 -0.475 -0.138 -0.755 RESID 50 (L): 0.277 0.645 2.101 -0.498 -0.618 0.297 RESID 51 (K): 0.531 0.056 -0.036 0.169 -0.063 0.070 RESID 52 (A): -0.638 0.157 -0.840 -0.720 -0.434 -0.094 RESID 53 (H): 3.375 -0.221 -0.176 0.514 -1.407 0.138 RESID 54 (D): 0.964 0.047 -0.435 -0.650 1.079 -0.040 RESID 55 (R): 0.877 -0.127 -0.567 -0.130 0.245 0.213 DATA CS_STAT_INFO N RMS: 2.080 ppm Count: 54 Average Difference: 0.592 +/- 2.012 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 56 Average Difference: -0.049 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 0.826 ppm Count: 54 Average Difference: 0.043 +/- 0.832 ppm DATA CS_STAT_INFO CA RMS: 0.631 ppm Count: 54 Average Difference: -0.166 +/- 0.614 ppm DATA CS_STAT_INFO CB RMS: 0.838 ppm Count: 49 Average Difference: 0.135 +/- 0.835 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 54 Average Difference: 0.067 +/- 0.393 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.169 113.169 108.230 4.939 RESID 2 (G): C 173.996 173.996 173.769 0.227 RESID 2 (G): CA 45.211 45.211 44.821 0.390 RESID 2 (G): H 8.533 8.533 8.480 0.053 RESID 3 (D): N 120.717 120.717 121.284 -0.567 RESID 3 (D): HA 4.559 4.559 4.693 -0.134 RESID 3 (D): C 176.675 176.675 176.368 0.307 RESID 3 (D): CA 54.489 54.489 53.767 0.722 RESID 3 (D): CB 41.197 41.197 41.536 -0.339 RESID 3 (D): H 8.412 8.412 8.180 0.232 RESID 4 (K): N 121.955 121.955 121.975 -0.020 RESID 4 (K): HA 4.246 4.246 4.160 0.086 RESID 4 (K): C 177.301 177.301 177.677 -0.376 RESID 4 (K): CA 56.606 56.606 56.496 0.110 RESID 4 (K): CB 32.436 32.436 33.018 -0.582 RESID 4 (K): H 8.490 8.490 8.373 0.117 RESID 5 (G): N 109.376 109.376 110.707 -1.331 RESID 5 (G): C 174.045 174.045 173.648 0.397 RESID 5 (G): CA 45.305 45.305 44.701 0.604 RESID 5 (G): H 8.491 8.491 8.446 0.045 RESID 6 (Y): N 120.416 120.416 123.407 -2.991 RESID 6 (Y): HA 4.510 4.510 4.557 -0.047 RESID 6 (Y): C 175.952 175.952 176.291 -0.339 RESID 6 (Y): CA 58.383 58.383 57.557 0.826 RESID 6 (Y): CB 38.562 38.562 39.295 -0.733 RESID 6 (Y): H 8.134 8.134 8.603 -0.469 RESID 7 (N): N 122.415 122.415 119.842 2.573 RESID 7 (N): HA 4.588 4.588 4.812 -0.224 RESID 7 (N): C 175.521 175.521 176.905 -1.384 RESID 7 (N): CA 53.408 53.408 53.648 -0.240 RESID 7 (N): CB 38.780 38.780 38.829 -0.049 RESID 7 (N): H 8.557 8.557 8.849 -0.292 RESID 8 (G): N 109.431 109.431 109.645 -0.214 RESID 8 (G): C 175.609 175.609 176.294 -0.685 RESID 8 (G): CA 45.990 45.990 46.927 -0.937 RESID 8 (G): H 8.285 8.285 8.711 -0.426 RESID 9 (L): N 123.596 123.596 122.586 1.010 RESID 9 (L): HA 3.933 3.933 4.119 -0.186 RESID 9 (L): C 177.458 177.458 178.102 -0.644 RESID 9 (L): CA 58.248 58.248 57.500 0.748 RESID 9 (L): CB 41.690 41.690 41.590 0.100 RESID 9 (L): H 8.136 8.136 7.580 0.556 RESID 10 (A): N 121.310 121.310 120.554 0.756 RESID 10 (A): HA 3.933 3.933 3.986 -0.053 RESID 10 (A): C 181.140 181.140 179.834 1.306 RESID 10 (A): CA 55.505 55.505 55.018 0.487 RESID 10 (A): CB 17.791 17.791 18.238 -0.447 RESID 10 (A): H 8.361 8.361 8.310 0.051 RESID 11 (E): N 118.893 118.893 119.424 -0.531 RESID 11 (E): HA 3.992 3.992 4.071 -0.079 RESID 11 (E): C 178.797 178.797 179.030 -0.233 RESID 11 (E): CA 59.892 59.892 59.180 0.712 RESID 11 (E): CB 28.991 28.991 29.717 -0.726 RESID 11 (E): H 8.490 8.490 8.197 0.293 RESID 12 (A): N 122.362 122.362 122.606 -0.244 RESID 12 (A): HA 4.080 4.080 4.070 0.010 RESID 12 (A): C 181.228 181.228 179.656 1.572 RESID 12 (A): CA 55.218 55.218 55.199 0.019 RESID 12 (A): CB 18.462 18.462 18.306 0.156 RESID 12 (A): H 8.099 8.099 8.108 -0.009 RESID 13 (K): N 118.689 118.689 118.622 0.067 RESID 13 (K): HA 3.620 3.620 3.966 -0.346 RESID 13 (K): C 177.203 177.203 178.526 -1.323 RESID 13 (K): CA 60.390 60.390 59.931 0.459 RESID 13 (K): CB 33.624 33.624 32.359 1.265 RESID 13 (K): H 8.382 8.382 8.342 0.040 RESID 14 (E): N 117.865 117.865 120.050 -2.185 RESID 14 (E): HA 4.285 4.285 4.020 0.265 RESID 14 (E): C 179.404 179.404 178.981 0.423 RESID 14 (E): CA 60.007 60.007 59.620 0.387 RESID 14 (E): CB 29.418 29.418 29.565 -0.147 RESID 14 (E): H 7.952 7.952 8.165 -0.213 RESID 15 (K): N 119.020 119.020 118.368 0.652 RESID 15 (K): HA 3.933 3.933 4.090 -0.157 RESID 15 (K): C 177.976 177.976 178.924 -0.948 RESID 15 (K): CA 59.591 59.591 59.114 0.477 RESID 15 (K): CB 32.275 32.275 32.355 -0.080 RESID 15 (K): H 8.029 8.029 7.932 0.097 RESID 16 (A): N 120.410 120.410 122.564 -2.154 RESID 16 (A): HA 3.962 3.962 4.137 -0.175 RESID 16 (A): C 179.140 179.140 179.560 -0.420 RESID 16 (A): CA 55.426 55.426 55.192 0.234 RESID 16 (A): CB 18.410 18.410 18.649 -0.239 RESID 16 (A): H 7.904 7.904 7.781 0.123 RESID 17 (I): N 117.363 117.363 114.814 2.549 RESID 17 (I): HA 5.850 5.850 3.905 1.945 RESID 17 (I): C 177.604 177.604 177.651 -0.047 RESID 17 (I): CA 66.545 66.545 63.803 2.742 RESID 17 (I): CB 37.843 37.843 37.546 0.297 RESID 17 (I): H 8.500 8.500 8.101 0.399 RESID 18 (K): N 119.838 119.838 122.152 -2.314 RESID 18 (K): HA 3.865 3.865 3.881 -0.016 RESID 18 (K): C 176.653 176.653 178.600 -1.947 RESID 18 (K): CA 60.189 60.189 60.400 -0.211 RESID 18 (K): CB 32.260 32.260 32.144 0.116 RESID 18 (K): H 7.833 7.833 8.051 -0.218 RESID 19 (D): N 120.497 120.497 119.787 0.710 RESID 19 (D): HA 4.569 4.569 4.270 0.299 RESID 19 (D): C 179.120 179.120 178.870 0.250 RESID 19 (D): CA 57.108 57.108 57.080 0.028 RESID 19 (D): CB 40.853 40.853 40.455 0.398 RESID 19 (D): H 8.479 8.479 7.692 0.787 RESID 20 (L): N 121.660 121.660 120.028 1.632 RESID 20 (L): HA 4.148 4.148 4.118 0.030 RESID 20 (L): C 178.377 178.377 178.829 -0.452 RESID 20 (L): CA 58.225 58.225 58.204 0.021 RESID 20 (L): CB 41.585 41.585 41.746 -0.161 RESID 20 (L): H 8.136 8.136 7.654 0.482 RESID 21 (K): N 120.182 120.182 119.368 0.814 RESID 21 (K): HA 3.904 3.904 4.146 -0.242 RESID 21 (K): C 179.785 179.785 179.405 0.380 RESID 21 (K): CA 59.557 59.557 59.246 0.311 RESID 21 (K): CB 29.655 29.655 32.455 -2.800 RESID 21 (K): H 8.043 8.043 8.048 -0.005 RESID 22 (I): N 121.523 121.523 120.091 1.432 RESID 22 (I): HA 3.522 3.522 3.672 -0.150 RESID 22 (I): C 177.399 177.399 177.864 -0.465 RESID 22 (I): CA 64.863 64.863 64.445 0.418 RESID 22 (I): CB 38.046 38.046 37.822 0.225 RESID 22 (I): H 8.735 8.735 7.664 1.071 RESID 23 (Y): N 117.506 117.506 118.188 -0.682 RESID 23 (Y): HA 4.481 4.481 4.349 0.132 RESID 23 (Y): C 176.020 176.020 176.833 -0.813 RESID 23 (Y): CA 58.369 58.369 59.310 -0.941 RESID 23 (Y): CB 38.499 38.499 38.348 0.151 RESID 23 (Y): H 7.291 7.291 7.943 -0.652 RESID 24 (G): N 108.209 108.209 106.292 1.917 RESID 24 (G): C 174.651 174.651 174.604 0.047 RESID 24 (G): CA 46.409 46.409 44.964 1.445 RESID 24 (G): H 7.910 7.910 7.774 0.136 RESID 25 (I): N 119.897 119.897 122.473 -2.576 RESID 25 (I): HA 3.747 3.747 4.353 -0.606 RESID 25 (I): C 175.864 175.864 176.267 -0.403 RESID 25 (I): CA 60.984 60.984 61.540 -0.556 RESID 25 (I): CB 37.120 37.120 39.819 -2.699 RESID 25 (I): H 7.383 7.383 8.097 -0.714 RESID 26 (G): N 111.580 111.580 115.422 -3.842 RESID 26 (G): C 174.847 174.847 175.279 -0.432 RESID 26 (G): CA 45.322 45.322 44.778 0.544 RESID 26 (G): H 8.811 8.811 8.522 0.289 RESID 27 (E): N 120.229 120.229 121.175 -0.946 RESID 27 (E): C 177.311 177.311 178.606 -1.295 RESID 27 (E): CA 59.730 59.730 59.291 0.439 RESID 27 (E): CB 29.933 29.933 29.744 0.189 RESID 27 (E): H 8.711 8.711 8.988 -0.277 RESID 28 (H): N 117.558 117.558 119.172 -1.614 RESID 28 (H): C 176.949 176.949 177.076 -0.127 RESID 28 (H): CA 59.674 59.674 59.601 0.073 RESID 28 (H): CB 29.838 29.838 29.352 0.485 RESID 28 (H): H 8.870 8.870 8.541 0.329 RESID 29 (Y): N 115.589 115.589 116.560 -0.971 RESID 29 (Y): HA 4.090 4.090 4.287 -0.197 RESID 29 (Y): C 177.552 177.552 178.039 -0.487 RESID 29 (Y): CA 60.998 60.998 61.045 -0.047 RESID 29 (Y): CB 38.683 38.683 38.550 0.133 RESID 29 (Y): H 7.227 7.227 7.686 -0.459 RESID 30 (I): N 120.353 120.353 120.118 0.235 RESID 30 (I): HA 3.444 3.444 3.682 -0.238 RESID 30 (I): C 178.211 178.211 177.713 0.498 RESID 30 (I): CA 65.640 65.640 63.271 2.369 RESID 30 (I): CB 37.553 37.553 36.746 0.807 RESID 30 (I): H 7.485 7.485 7.599 -0.114 RESID 31 (K): N 117.249 117.249 119.890 -2.641 RESID 31 (K): HA 4.011 4.011 4.085 -0.074 RESID 31 (K): C 178.954 178.954 179.180 -0.226 RESID 31 (K): CA 58.893 58.893 59.230 -0.337 RESID 31 (K): CB 31.673 31.673 32.184 -0.511 RESID 31 (K): H 8.064 8.064 8.173 -0.109 RESID 32 (L): N 117.176 117.176 119.833 -2.657 RESID 32 (L): HA 3.894 3.894 3.879 0.015 RESID 32 (L): C 179.883 179.883 178.437 1.446 RESID 32 (L): CA 57.987 57.987 57.667 0.320 RESID 32 (L): CB 41.255 41.255 41.612 -0.357 RESID 32 (L): H 7.154 7.154 7.208 -0.054 RESID 33 (I): N 118.598 118.598 116.308 2.290 RESID 33 (I): HA 3.571 3.571 3.729 -0.158 RESID 33 (I): C 177.917 177.917 178.871 -0.954 RESID 33 (I): CA 63.579 63.579 62.961 0.618 RESID 33 (I): CB 35.702 35.702 37.359 -1.657 RESID 33 (I): H 7.412 7.412 7.459 -0.047 RESID 34 (E): N 116.574 116.574 120.087 -3.513 RESID 34 (E): HA 3.826 3.826 4.028 -0.202 RESID 34 (E): C 178.661 178.661 178.648 0.013 RESID 34 (E): CA 59.689 59.689 59.637 0.052 RESID 34 (E): CB 29.855 29.855 29.343 0.511 RESID 34 (E): H 7.987 7.987 7.819 0.168 RESID 35 (K): N 114.863 114.863 117.804 -2.941 RESID 35 (K): HA 4.207 4.207 4.304 -0.097 RESID 35 (K): C 176.861 176.861 175.909 0.952 RESID 35 (K): CA 56.328 56.328 55.492 0.835 RESID 35 (K): CB 33.007 33.007 32.733 0.274 RESID 35 (K): H 7.361 7.361 7.797 -0.436 RESID 36 (A): N 124.407 124.407 124.215 0.192 RESID 36 (A): HA 4.129 4.129 4.291 -0.162 RESID 36 (A): C 178.279 178.279 177.251 1.028 RESID 36 (A): CA 53.257 53.257 52.818 0.439 RESID 36 (A): CB 19.581 19.581 19.665 -0.083 RESID 36 (A): H 7.365 7.365 7.431 -0.066 RESID 37 (K): N 116.217 116.217 120.052 -3.835 RESID 37 (K): HA 4.383 4.383 4.371 0.012 RESID 37 (K): C 176.167 176.167 175.840 0.327 RESID 37 (K): CA 56.602 56.602 56.761 -0.159 RESID 37 (K): CB 34.883 34.883 33.003 1.880 RESID 37 (K): H 8.908 8.908 8.715 0.193 RESID 38 (Q): N 113.293 113.293 117.893 -4.600 RESID 38 (Q): HA 4.813 4.813 4.551 0.262 RESID 38 (Q): C 176.138 176.138 175.467 0.671 RESID 38 (Q): CA 54.117 54.117 54.816 -0.698 RESID 38 (Q): CB 32.222 32.222 31.640 0.582 RESID 38 (Q): H 7.033 7.033 7.414 -0.381 RESID 39 (V): N 125.474 125.474 124.393 1.081 RESID 39 (V): C 177.751 177.751 177.233 0.518 RESID 39 (V): CA 67.737 67.737 65.857 1.880 RESID 39 (V): CB 31.438 31.438 31.595 -0.157 RESID 39 (V): H 9.250 9.250 8.711 0.539 RESID 40 (A): N 120.717 120.717 122.471 -1.754 RESID 40 (A): HA 4.041 4.041 4.118 -0.077 RESID 40 (A): C 179.081 179.081 179.459 -0.378 RESID 40 (A): CA 55.059 55.059 55.232 -0.173 RESID 40 (A): CB 17.735 17.735 17.706 0.029 RESID 40 (A): H 8.903 8.903 8.402 0.501 RESID 41 (A): N 116.698 116.698 121.422 -4.724 RESID 41 (A): HA 4.236 4.236 4.061 0.175 RESID 41 (A): C 180.294 180.294 180.014 0.280 RESID 41 (A): CA 54.688 54.688 54.710 -0.022 RESID 41 (A): CB 18.724 18.724 18.287 0.437 RESID 41 (A): H 6.701 6.701 8.223 -1.522 RESID 42 (V): N 119.051 119.051 118.970 0.081 RESID 42 (V): HA 3.278 3.278 3.474 -0.196 RESID 42 (V): C 176.812 176.812 178.338 -1.526 RESID 42 (V): CA 67.641 67.641 67.109 0.533 RESID 42 (V): CB 31.399 31.399 31.622 -0.223 RESID 42 (V): H 7.552 7.552 8.266 -0.714 RESID 43 (E): N 117.715 117.715 119.905 -2.190 RESID 43 (E): HA 3.855 3.855 4.000 -0.145 RESID 43 (E): C 178.973 178.973 178.967 0.006 RESID 43 (E): CA 59.393 59.393 59.961 -0.568 RESID 43 (E): CB 28.811 28.811 29.474 -0.663 RESID 43 (E): H 7.804 7.804 8.176 -0.372 RESID 44 (D): N 119.175 119.175 120.416 -1.241 RESID 44 (D): HA 4.363 4.363 4.463 -0.100 RESID 44 (D): C 178.211 178.211 178.937 -0.726 RESID 44 (D): CA 57.308 57.308 57.128 0.180 RESID 44 (D): CB 40.504 40.504 40.599 -0.095 RESID 44 (D): H 8.169 8.169 8.287 -0.118 RESID 45 (L): N 117.848 117.848 120.502 -2.654 RESID 45 (L): HA 4.119 4.119 3.947 0.172 RESID 45 (L): C 178.416 178.416 178.636 -0.220 RESID 45 (L): CA 57.294 57.294 57.880 -0.586 RESID 45 (L): CB 40.474 40.474 41.854 -1.380 RESID 45 (L): H 8.119 8.119 8.439 -0.320 RESID 46 (K): N 119.462 119.462 119.921 -0.459 RESID 46 (K): HA 3.972 3.972 3.853 0.119 RESID 46 (K): C 177.653 177.653 178.711 -1.058 RESID 46 (K): CA 60.276 60.276 60.208 0.068 RESID 46 (K): CB 31.450 31.450 32.132 -0.682 RESID 46 (K): H 8.483 8.483 8.178 0.305 RESID 47 (D): N 117.470 117.470 119.455 -1.985 RESID 47 (D): HA 4.344 4.344 4.524 -0.180 RESID 47 (D): C 179.384 179.384 178.918 0.466 RESID 47 (D): CA 57.687 57.687 57.376 0.311 RESID 47 (D): CB 40.809 40.809 40.296 0.513 RESID 47 (D): H 7.846 7.846 8.023 -0.177 RESID 48 (E): N 119.662 119.662 119.777 -0.115 RESID 48 (E): HA 4.011 4.011 3.992 0.019 RESID 48 (E): C 180.724 180.724 179.342 1.382 RESID 48 (E): CA 60.091 60.091 58.700 1.391 RESID 48 (E): CB 31.991 31.991 29.371 2.620 RESID 48 (E): H 8.327 8.327 7.827 0.500 RESID 49 (I): N 120.308 120.308 120.806 -0.498 RESID 49 (I): HA 3.738 3.738 3.672 0.066 RESID 49 (I): C 179.238 179.238 177.981 1.257 RESID 49 (I): CA 64.592 64.592 65.211 -0.619 RESID 49 (I): CB 37.959 37.959 37.949 0.010 RESID 49 (I): H 7.667 7.667 8.470 -0.803 RESID 50 (L): N 121.274 121.274 120.553 0.721 RESID 50 (L): HA 4.559 4.559 3.907 0.652 RESID 50 (L): C 179.971 179.971 178.870 1.101 RESID 50 (L): CA 57.794 57.794 57.705 0.089 RESID 50 (L): CB 40.856 40.856 41.225 -0.369 RESID 50 (L): H 8.474 8.474 8.055 0.419 RESID 51 (K): N 119.972 119.972 119.637 0.335 RESID 51 (K): HA 3.982 3.982 4.000 -0.019 RESID 51 (K): C 179.189 179.189 179.066 0.123 RESID 51 (K): CA 59.526 59.526 59.378 0.148 RESID 51 (K): CB 32.175 32.175 32.074 0.101 RESID 51 (K): H 8.197 8.197 7.884 0.313 RESID 52 (A): N 121.059 121.059 120.048 1.011 RESID 52 (A): HA 4.158 4.158 4.063 0.095 RESID 52 (A): C 178.015 178.015 178.608 -0.593 RESID 52 (A): CA 53.662 53.662 54.269 -0.607 RESID 52 (A): CB 17.903 17.903 18.379 -0.476 RESID 52 (A): H 7.809 7.809 7.511 0.298 RESID 53 (H): N 115.943 115.943 116.710 -0.767 RESID 53 (H): HA 4.373 4.373 4.315 0.058 RESID 53 (H): C 174.015 174.015 174.976 -0.961 RESID 53 (H): CA 57.409 57.409 57.855 -0.445 RESID 53 (H): CB 29.010 29.010 30.314 -1.304 RESID 53 (H): H 7.598 7.598 7.901 -0.303 RESID 54 (D): N 119.133 119.133 114.718 4.415 RESID 54 (D): HA 4.442 4.442 4.343 0.099 RESID 54 (D): C 175.609 175.609 176.026 -0.417 RESID 54 (D): CA 54.971 54.971 55.398 -0.426 RESID 54 (D): CB 40.209 40.209 38.681 1.528 RESID 54 (D): H 7.974 7.974 8.128 -0.154 RESID 55 (R): N 118.206 118.206 117.984 0.222 RESID 55 (R): HA 4.324 4.324 4.461 -0.137 RESID 55 (R): C 174.671 174.671 176.306 -1.635 RESID 55 (R): CA 54.785 54.785 55.412 -0.627 RESID 55 (R): CB 30.507 30.507 31.123 -0.616 RESID 55 (R): H 7.943 7.943 8.138 -0.195 N HA C CA CB H RESID 3 (D): -0.567 -0.134 0.307 0.722 -0.339 0.232 RESID 4 (K): -0.020 0.086 -0.376 0.110 -0.582 0.117 RESID 5 (G): -1.331 ----- 0.397 0.604 ----- 0.045 RESID 6 (Y): -2.991 -0.047 -0.339 0.826 -0.733 -0.469 RESID 7 (N): 2.573 -0.224 -1.384 -0.240 -0.049 -0.292 RESID 8 (G): -0.214 ----- -0.685 -0.937 ----- -0.426 RESID 9 (L): 1.010 -0.186 -0.644 0.748 0.100 0.556 RESID 10 (A): 0.756 -0.053 1.306 0.487 -0.447 0.051 RESID 11 (E): -0.531 -0.079 -0.233 0.712 -0.726 0.293 RESID 12 (A): -0.244 0.010 1.572 0.019 0.156 -0.009 RESID 13 (K): 0.067 -0.346 -1.323 0.459 1.265 0.040 RESID 14 (E): -2.185 0.265 0.423 0.387 -0.147 -0.213 RESID 15 (K): 0.652 -0.157 -0.948 0.477 -0.080 0.097 RESID 16 (A): -2.154 -0.175 -0.420 0.234 -0.239 0.123 RESID 17 (I): 2.549 1.945 -0.047 2.742 0.297 0.399 RESID 18 (K): -2.314 -0.016 -1.947 -0.211 0.116 -0.218 RESID 19 (D): 0.710 0.299 0.250 0.028 0.398 0.787 RESID 20 (L): 1.632 0.030 -0.452 0.021 -0.161 0.482 RESID 21 (K): 0.814 -0.242 0.380 0.311 -2.800 -0.005 RESID 22 (I): 1.432 -0.150 -0.465 0.418 0.225 1.071 RESID 23 (Y): -0.682 0.132 -0.813 -0.941 0.151 -0.652 RESID 24 (G): 1.917 ----- 0.047 1.445 ----- 0.136 RESID 25 (I): -2.576 -0.606 -0.403 -0.556 -2.699 -0.714 RESID 26 (G): -3.842 ----- -0.432 0.544 ----- 0.289 RESID 27 (E): -0.946 ----- -1.295 0.439 0.189 -0.277 RESID 28 (H): -1.614 ----- -0.127 0.073 0.485 0.329 RESID 29 (Y): -0.971 -0.197 -0.487 -0.047 0.133 -0.459 RESID 30 (I): 0.235 -0.238 0.498 2.369 0.807 -0.114 RESID 31 (K): -2.641 -0.074 -0.226 -0.337 -0.511 -0.109 RESID 32 (L): -2.657 0.015 1.446 0.320 -0.357 -0.054 RESID 33 (I): 2.290 -0.158 -0.954 0.618 -1.657 -0.047 RESID 34 (E): -3.513 -0.202 0.013 0.052 0.511 0.168 RESID 35 (K): -2.941 -0.097 0.952 0.835 0.274 -0.436 RESID 36 (A): 0.192 -0.162 1.028 0.439 -0.083 -0.066 RESID 37 (K): -3.835 0.012 0.327 -0.159 1.880 0.193 RESID 38 (Q): -4.600 0.262 0.671 -0.698 0.582 -0.381 RESID 39 (V): 1.081 ----- 0.518 1.880 -0.157 0.539 RESID 40 (A): -1.754 -0.077 -0.378 -0.173 0.029 0.501 RESID 41 (A): -4.724 0.175 0.280 -0.022 0.437 -1.522 RESID 42 (V): 0.081 -0.196 -1.526 0.533 -0.223 -0.714 RESID 43 (E): -2.190 -0.145 0.006 -0.568 -0.663 -0.372 RESID 44 (D): -1.241 -0.100 -0.726 0.180 -0.095 -0.118 RESID 45 (L): -2.654 0.172 -0.220 -0.586 -1.380 -0.320 RESID 46 (K): -0.459 0.119 -1.058 0.068 -0.682 0.305 RESID 47 (D): -1.985 -0.180 0.466 0.311 0.513 -0.177 RESID 48 (E): -0.115 0.019 1.382 1.391 2.620 0.500 RESID 49 (I): -0.498 0.066 1.257 -0.619 0.010 -0.803 RESID 50 (L): 0.721 0.652 1.101 0.089 -0.369 0.419 RESID 51 (K): 0.335 -0.019 0.123 0.148 0.101 0.313 RESID 52 (A): 1.011 0.095 -0.593 -0.607 -0.476 0.298 RESID 53 (H): -0.767 0.058 -0.961 -0.445 -1.304 -0.303 RESID 54 (D): 4.415 0.099 -0.417 -0.426 1.528 -0.154 RESID 55 (R): 0.222 -0.137 -1.635 -0.627 -0.616 -0.195 DATA CS_STAT_INFO N RMS: 2.126 ppm Count: 54 Average Difference: 0.558 +/- 2.070 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 56 Average Difference: -0.032 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.832 ppm Count: 54 Average Difference: 0.121 +/- 0.831 ppm DATA CS_STAT_INFO CA RMS: 0.770 ppm Count: 54 Average Difference: -0.245 +/- 0.736 ppm DATA CS_STAT_INFO CB RMS: 0.928 ppm Count: 49 Average Difference: 0.097 +/- 0.933 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 54 Average Difference: 0.024 +/- 0.439 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.169 113.169 107.832 5.337 RESID 2 (G): C 173.996 173.996 173.774 0.222 RESID 2 (G): CA 45.211 45.211 44.770 0.441 RESID 2 (G): H 8.533 8.533 7.715 0.818 RESID 3 (D): N 120.717 120.717 119.526 1.191 RESID 3 (D): HA 4.559 4.559 4.666 -0.107 RESID 3 (D): C 176.675 176.675 176.142 0.533 RESID 3 (D): CA 54.489 54.489 53.455 1.034 RESID 3 (D): CB 41.197 41.197 41.555 -0.358 RESID 3 (D): H 8.412 8.412 7.936 0.476 RESID 4 (K): N 121.955 121.955 121.270 0.685 RESID 4 (K): HA 4.246 4.246 4.019 0.227 RESID 4 (K): C 177.301 177.301 177.438 -0.137 RESID 4 (K): CA 56.606 56.606 58.147 -1.541 RESID 4 (K): CB 32.436 32.436 32.210 0.226 RESID 4 (K): H 8.490 8.490 8.381 0.109 RESID 5 (G): N 109.376 109.376 113.125 -3.749 RESID 5 (G): C 174.045 174.045 174.845 -0.800 RESID 5 (G): CA 45.305 45.305 44.755 0.550 RESID 5 (G): H 8.491 8.491 8.677 -0.186 RESID 6 (Y): N 120.416 120.416 120.686 -0.270 RESID 6 (Y): HA 4.510 4.510 4.282 0.228 RESID 6 (Y): C 175.952 175.952 174.357 1.595 RESID 6 (Y): CA 58.383 58.383 58.420 -0.037 RESID 6 (Y): CB 38.562 38.562 39.294 -0.732 RESID 6 (Y): H 8.134 8.134 7.777 0.357 RESID 7 (N): N 122.415 122.415 126.630 -4.215 RESID 7 (N): HA 4.588 4.588 4.480 0.108 RESID 7 (N): C 175.521 175.521 175.897 -0.376 RESID 7 (N): CA 53.408 53.408 53.999 -0.591 RESID 7 (N): CB 38.780 38.780 38.179 0.601 RESID 7 (N): H 8.557 8.557 8.271 0.286 RESID 8 (G): N 109.431 109.431 111.152 -1.721 RESID 8 (G): C 175.609 175.609 175.332 0.277 RESID 8 (G): CA 45.990 45.990 45.285 0.705 RESID 8 (G): H 8.285 8.285 8.622 -0.337 RESID 9 (L): N 123.596 123.596 123.158 0.438 RESID 9 (L): HA 3.933 3.933 4.274 -0.341 RESID 9 (L): C 177.458 177.458 177.578 -0.120 RESID 9 (L): CA 58.248 58.248 58.491 -0.243 RESID 9 (L): CB 41.690 41.690 41.647 0.043 RESID 9 (L): H 8.136 8.136 7.554 0.582 RESID 10 (A): N 121.310 121.310 121.273 0.037 RESID 10 (A): HA 3.933 3.933 3.978 -0.045 RESID 10 (A): C 181.140 181.140 179.795 1.345 RESID 10 (A): CA 55.505 55.505 55.160 0.345 RESID 10 (A): CB 17.791 17.791 17.742 0.049 RESID 10 (A): H 8.361 8.361 8.726 -0.365 RESID 11 (E): N 118.893 118.893 119.357 -0.464 RESID 11 (E): HA 3.992 3.992 4.050 -0.058 RESID 11 (E): C 178.797 178.797 178.775 0.022 RESID 11 (E): CA 59.892 59.892 59.274 0.618 RESID 11 (E): CB 28.991 28.991 29.331 -0.341 RESID 11 (E): H 8.490 8.490 8.104 0.386 RESID 12 (A): N 122.362 122.362 122.500 -0.138 RESID 12 (A): HA 4.080 4.080 4.110 -0.030 RESID 12 (A): C 181.228 181.228 179.638 1.590 RESID 12 (A): CA 55.218 55.218 55.215 0.003 RESID 12 (A): CB 18.462 18.462 18.346 0.116 RESID 12 (A): H 8.099 8.099 8.186 -0.087 RESID 13 (K): N 118.689 118.689 118.694 -0.005 RESID 13 (K): HA 3.620 3.620 3.998 -0.378 RESID 13 (K): C 177.203 177.203 178.627 -1.424 RESID 13 (K): CA 60.390 60.390 59.957 0.433 RESID 13 (K): CB 33.624 33.624 32.377 1.247 RESID 13 (K): H 8.382 8.382 8.294 0.088 RESID 14 (E): N 117.865 117.865 120.218 -2.353 RESID 14 (E): HA 4.285 4.285 4.044 0.241 RESID 14 (E): C 179.404 179.404 178.893 0.511 RESID 14 (E): CA 60.007 60.007 59.652 0.355 RESID 14 (E): CB 29.418 29.418 29.518 -0.100 RESID 14 (E): H 7.952 7.952 8.234 -0.282 RESID 15 (K): N 119.020 119.020 118.989 0.031 RESID 15 (K): HA 3.933 3.933 4.075 -0.142 RESID 15 (K): C 177.976 177.976 178.983 -1.007 RESID 15 (K): CA 59.591 59.591 59.434 0.157 RESID 15 (K): CB 32.275 32.275 32.407 -0.132 RESID 15 (K): H 8.029 8.029 8.039 -0.010 RESID 16 (A): N 120.410 120.410 122.576 -2.166 RESID 16 (A): HA 3.962 3.962 4.153 -0.191 RESID 16 (A): C 179.140 179.140 179.675 -0.535 RESID 16 (A): CA 55.426 55.426 55.094 0.332 RESID 16 (A): CB 18.410 18.410 18.552 -0.142 RESID 16 (A): H 7.904 7.904 8.021 -0.117 RESID 17 (I): N 117.363 117.363 118.589 -1.226 RESID 17 (I): HA 5.850 5.850 3.657 2.193 RESID 17 (I): C 177.604 177.604 177.764 -0.160 RESID 17 (I): CA 66.545 66.545 64.888 1.657 RESID 17 (I): CB 37.843 37.843 37.809 0.034 RESID 17 (I): H 8.500 8.500 8.299 0.201 RESID 18 (K): N 119.838 119.838 121.151 -1.313 RESID 18 (K): HA 3.865 3.865 3.838 0.027 RESID 18 (K): C 176.653 176.653 178.750 -2.097 RESID 18 (K): CA 60.189 60.189 60.395 -0.206 RESID 18 (K): CB 32.260 32.260 32.139 0.121 RESID 18 (K): H 7.833 7.833 8.276 -0.443 RESID 19 (D): N 120.497 120.497 119.789 0.708 RESID 19 (D): HA 4.569 4.569 4.296 0.273 RESID 19 (D): C 179.120 179.120 178.935 0.185 RESID 19 (D): CA 57.108 57.108 57.093 0.016 RESID 19 (D): CB 40.853 40.853 40.432 0.421 RESID 19 (D): H 8.479 8.479 7.768 0.711 RESID 20 (L): N 121.660 121.660 120.395 1.265 RESID 20 (L): HA 4.148 4.148 4.191 -0.043 RESID 20 (L): C 178.377 178.377 178.997 -0.620 RESID 20 (L): CA 58.225 58.225 58.349 -0.124 RESID 20 (L): CB 41.585 41.585 41.767 -0.182 RESID 20 (L): H 8.136 8.136 7.847 0.289 RESID 21 (K): N 120.182 120.182 119.038 1.144 RESID 21 (K): HA 3.904 3.904 4.161 -0.257 RESID 21 (K): C 179.785 179.785 179.516 0.269 RESID 21 (K): CA 59.557 59.557 59.211 0.346 RESID 21 (K): CB 29.655 29.655 32.486 -2.831 RESID 21 (K): H 8.043 8.043 8.202 -0.159 RESID 22 (I): N 121.523 121.523 120.264 1.259 RESID 22 (I): HA 3.522 3.522 3.681 -0.159 RESID 22 (I): C 177.399 177.399 177.829 -0.430 RESID 22 (I): CA 64.863 64.863 64.467 0.396 RESID 22 (I): CB 38.046 38.046 37.853 0.193 RESID 22 (I): H 8.735 8.735 7.937 0.798 RESID 23 (Y): N 117.506 117.506 117.138 0.368 RESID 23 (Y): HA 4.481 4.481 4.409 0.072 RESID 23 (Y): C 176.020 176.020 176.727 -0.707 RESID 23 (Y): CA 58.369 58.369 59.105 -0.736 RESID 23 (Y): CB 38.499 38.499 38.764 -0.265 RESID 23 (Y): H 7.291 7.291 7.831 -0.540 RESID 24 (G): N 108.209 108.209 106.640 1.569 RESID 24 (G): C 174.651 174.651 174.656 -0.005 RESID 24 (G): CA 46.409 46.409 44.973 1.436 RESID 24 (G): H 7.910 7.910 7.798 0.112 RESID 25 (I): N 119.897 119.897 120.410 -0.513 RESID 25 (I): HA 3.747 3.747 3.896 -0.149 RESID 25 (I): C 175.864 175.864 176.108 -0.244 RESID 25 (I): CA 60.984 60.984 60.966 0.018 RESID 25 (I): CB 37.120 37.120 39.545 -2.425 RESID 25 (I): H 7.383 7.383 8.028 -0.645 RESID 26 (G): N 111.580 111.580 113.195 -1.615 RESID 26 (G): C 174.847 174.847 175.210 -0.363 RESID 26 (G): CA 45.322 45.322 44.765 0.557 RESID 26 (G): H 8.811 8.811 8.225 0.586 RESID 27 (E): N 120.229 120.229 122.182 -1.953 RESID 27 (E): C 177.311 177.311 178.404 -1.093 RESID 27 (E): CA 59.730 59.730 59.062 0.668 RESID 27 (E): CB 29.933 29.933 29.697 0.236 RESID 27 (E): H 8.711 8.711 8.991 -0.280 RESID 28 (H): N 117.558 117.558 119.310 -1.752 RESID 28 (H): C 176.949 176.949 177.043 -0.094 RESID 28 (H): CA 59.674 59.674 59.601 0.073 RESID 28 (H): CB 29.838 29.838 29.347 0.491 RESID 28 (H): H 8.870 8.870 8.495 0.375 RESID 29 (Y): N 115.589 115.589 116.393 -0.804 RESID 29 (Y): HA 4.090 4.090 4.288 -0.198 RESID 29 (Y): C 177.552 177.552 177.911 -0.359 RESID 29 (Y): CA 60.998 60.998 61.059 -0.061 RESID 29 (Y): CB 38.683 38.683 38.516 0.167 RESID 29 (Y): H 7.227 7.227 7.766 -0.539 RESID 30 (I): N 120.353 120.353 120.995 -0.642 RESID 30 (I): HA 3.444 3.444 3.573 -0.129 RESID 30 (I): C 178.211 178.211 177.665 0.546 RESID 30 (I): CA 65.640 65.640 65.606 0.035 RESID 30 (I): CB 37.553 37.553 37.669 -0.115 RESID 30 (I): H 7.485 7.485 7.508 -0.023 RESID 31 (K): N 117.249 117.249 119.776 -2.527 RESID 31 (K): HA 4.011 4.011 4.045 -0.034 RESID 31 (K): C 178.954 178.954 179.032 -0.078 RESID 31 (K): CA 58.893 58.893 59.297 -0.404 RESID 31 (K): CB 31.673 31.673 32.188 -0.515 RESID 31 (K): H 8.064 8.064 8.184 -0.120 RESID 32 (L): N 117.176 117.176 119.886 -2.710 RESID 32 (L): HA 3.894 3.894 3.883 0.011 RESID 32 (L): C 179.883 179.883 178.522 1.361 RESID 32 (L): CA 57.987 57.987 57.626 0.361 RESID 32 (L): CB 41.255 41.255 41.628 -0.373 RESID 32 (L): H 7.154 7.154 7.210 -0.056 RESID 33 (I): N 118.598 118.598 116.514 2.084 RESID 33 (I): HA 3.571 3.571 3.781 -0.210 RESID 33 (I): C 177.917 177.917 178.891 -0.974 RESID 33 (I): CA 63.579 63.579 62.928 0.651 RESID 33 (I): CB 35.702 35.702 37.158 -1.456 RESID 33 (I): H 7.412 7.412 7.449 -0.037 RESID 34 (E): N 116.574 116.574 120.464 -3.890 RESID 34 (E): HA 3.826 3.826 4.055 -0.229 RESID 34 (E): C 178.661 178.661 178.909 -0.248 RESID 34 (E): CA 59.689 59.689 59.724 -0.035 RESID 34 (E): CB 29.855 29.855 29.364 0.491 RESID 34 (E): H 7.987 7.987 7.882 0.105 RESID 35 (K): N 114.863 114.863 117.772 -2.909 RESID 35 (K): HA 4.207 4.207 4.292 -0.085 RESID 35 (K): C 176.861 176.861 175.864 0.997 RESID 35 (K): CA 56.328 56.328 55.504 0.824 RESID 35 (K): CB 33.007 33.007 32.651 0.356 RESID 35 (K): H 7.361 7.361 7.785 -0.424 RESID 36 (A): N 124.407 124.407 124.036 0.371 RESID 36 (A): HA 4.129 4.129 4.290 -0.161 RESID 36 (A): C 178.279 178.279 177.313 0.966 RESID 36 (A): CA 53.257 53.257 52.801 0.456 RESID 36 (A): CB 19.581 19.581 19.715 -0.134 RESID 36 (A): H 7.365 7.365 7.363 0.002 RESID 37 (K): N 116.217 116.217 119.741 -3.524 RESID 37 (K): HA 4.383 4.383 4.351 0.032 RESID 37 (K): C 176.167 176.167 176.075 0.092 RESID 37 (K): CA 56.602 56.602 56.694 -0.092 RESID 37 (K): CB 34.883 34.883 33.498 1.385 RESID 37 (K): H 8.908 8.908 8.646 0.262 RESID 38 (Q): N 113.293 113.293 117.295 -4.002 RESID 38 (Q): HA 4.813 4.813 4.523 0.290 RESID 38 (Q): C 176.138 176.138 176.055 0.083 RESID 38 (Q): CA 54.117 54.117 54.154 -0.036 RESID 38 (Q): CB 32.222 32.222 31.696 0.526 RESID 38 (Q): H 7.033 7.033 7.703 -0.670 RESID 39 (V): N 125.474 125.474 123.594 1.880 RESID 39 (V): C 177.751 177.751 177.033 0.718 RESID 39 (V): CA 67.737 67.737 65.237 2.501 RESID 39 (V): CB 31.438 31.438 31.616 -0.178 RESID 39 (V): H 9.250 9.250 8.685 0.565 RESID 40 (A): N 120.717 120.717 122.437 -1.720 RESID 40 (A): HA 4.041 4.041 4.143 -0.102 RESID 40 (A): C 179.081 179.081 179.148 -0.067 RESID 40 (A): CA 55.059 55.059 54.822 0.237 RESID 40 (A): CB 17.735 17.735 17.703 0.032 RESID 40 (A): H 8.903 8.903 8.298 0.605 RESID 41 (A): N 116.698 116.698 121.898 -5.200 RESID 41 (A): HA 4.236 4.236 4.056 0.180 RESID 41 (A): C 180.294 180.294 179.955 0.339 RESID 41 (A): CA 54.688 54.688 54.710 -0.022 RESID 41 (A): CB 18.724 18.724 18.243 0.481 RESID 41 (A): H 6.701 6.701 8.209 -1.508 RESID 42 (V): N 119.051 119.051 118.674 0.377 RESID 42 (V): HA 3.278 3.278 3.491 -0.213 RESID 42 (V): C 176.812 176.812 178.266 -1.454 RESID 42 (V): CA 67.641 67.641 67.105 0.536 RESID 42 (V): CB 31.399 31.399 31.651 -0.252 RESID 42 (V): H 7.552 7.552 8.153 -0.601 RESID 43 (E): N 117.715 117.715 119.715 -2.000 RESID 43 (E): HA 3.855 3.855 4.032 -0.177 RESID 43 (E): C 178.973 178.973 178.929 0.044 RESID 43 (E): CA 59.393 59.393 59.833 -0.440 RESID 43 (E): CB 28.811 28.811 29.440 -0.629 RESID 43 (E): H 7.804 7.804 7.611 0.193 RESID 44 (D): N 119.175 119.175 120.444 -1.269 RESID 44 (D): HA 4.363 4.363 4.466 -0.103 RESID 44 (D): C 178.211 178.211 178.919 -0.708 RESID 44 (D): CA 57.308 57.308 57.133 0.175 RESID 44 (D): CB 40.504 40.504 40.587 -0.083 RESID 44 (D): H 8.169 8.169 8.376 -0.207 RESID 45 (L): N 117.848 117.848 120.563 -2.715 RESID 45 (L): HA 4.119 4.119 3.967 0.152 RESID 45 (L): C 178.416 178.416 178.568 -0.152 RESID 45 (L): CA 57.294 57.294 57.847 -0.553 RESID 45 (L): CB 40.474 40.474 41.883 -1.409 RESID 45 (L): H 8.119 8.119 8.350 -0.231 RESID 46 (K): N 119.462 119.462 120.098 -0.636 RESID 46 (K): HA 3.972 3.972 3.862 0.110 RESID 46 (K): C 177.653 177.653 178.688 -1.035 RESID 46 (K): CA 60.276 60.276 60.334 -0.058 RESID 46 (K): CB 31.450 31.450 32.178 -0.728 RESID 46 (K): H 8.483 8.483 8.260 0.223 RESID 47 (D): N 117.470 117.470 119.206 -1.736 RESID 47 (D): HA 4.344 4.344 4.634 -0.290 RESID 47 (D): C 179.384 179.384 179.024 0.360 RESID 47 (D): CA 57.687 57.687 57.544 0.143 RESID 47 (D): CB 40.809 40.809 40.316 0.493 RESID 47 (D): H 7.846 7.846 8.082 -0.236 RESID 48 (E): N 119.662 119.662 119.643 0.019 RESID 48 (E): HA 4.011 4.011 4.063 -0.052 RESID 48 (E): C 180.724 180.724 179.351 1.373 RESID 48 (E): CA 60.091 60.091 58.478 1.613 RESID 48 (E): CB 31.991 31.991 29.471 2.520 RESID 48 (E): H 8.327 8.327 7.581 0.746 RESID 49 (I): N 120.308 120.308 121.353 -1.045 RESID 49 (I): HA 3.738 3.738 3.709 0.029 RESID 49 (I): C 179.238 179.238 178.078 1.160 RESID 49 (I): CA 64.592 64.592 65.513 -0.921 RESID 49 (I): CB 37.959 37.959 37.979 -0.020 RESID 49 (I): H 7.667 7.667 8.627 -0.960 RESID 50 (L): N 121.274 121.274 120.602 0.672 RESID 50 (L): HA 4.559 4.559 3.971 0.588 RESID 50 (L): C 179.971 179.971 179.214 0.757 RESID 50 (L): CA 57.794 57.794 57.934 -0.140 RESID 50 (L): CB 40.856 40.856 41.562 -0.706 RESID 50 (L): H 8.474 8.474 8.400 0.074 RESID 51 (K): N 119.972 119.972 119.546 0.426 RESID 51 (K): HA 3.982 3.982 3.919 0.063 RESID 51 (K): C 179.189 179.189 179.107 0.082 RESID 51 (K): CA 59.526 59.526 59.420 0.106 RESID 51 (K): CB 32.175 32.175 32.076 0.099 RESID 51 (K): H 8.197 8.197 7.865 0.332 RESID 52 (A): N 121.059 121.059 120.272 0.787 RESID 52 (A): HA 4.158 4.158 4.111 0.047 RESID 52 (A): C 178.015 178.015 178.795 -0.780 RESID 52 (A): CA 53.662 53.662 54.392 -0.730 RESID 52 (A): CB 17.903 17.903 18.551 -0.648 RESID 52 (A): H 7.809 7.809 7.625 0.184 RESID 53 (H): N 115.943 115.943 115.961 -0.018 RESID 53 (H): HA 4.373 4.373 4.290 0.083 RESID 53 (H): C 174.015 174.015 174.341 -0.326 RESID 53 (H): CA 57.409 57.409 55.886 1.523 RESID 53 (H): CB 29.010 29.010 30.280 -1.270 RESID 53 (H): H 7.598 7.598 7.838 -0.240 RESID 54 (D): N 119.133 119.133 116.480 2.653 RESID 54 (D): HA 4.442 4.442 4.276 0.166 RESID 54 (D): C 175.609 175.609 175.622 -0.013 RESID 54 (D): CA 54.971 54.971 55.460 -0.489 RESID 54 (D): CB 40.209 40.209 38.959 1.250 RESID 54 (D): H 7.974 7.974 7.847 0.127 RESID 55 (R): N 118.206 118.206 115.201 3.005 RESID 55 (R): HA 4.324 4.324 4.255 0.069 RESID 55 (R): C 174.671 174.671 175.846 -1.175 RESID 55 (R): CA 54.785 54.785 54.380 0.404 RESID 55 (R): CB 30.507 30.507 30.820 -0.312 RESID 55 (R): H 7.943 7.943 8.307 -0.364 N HA C CA CB H RESID 3 (D): 1.191 -0.107 0.533 1.034 -0.358 0.476 RESID 4 (K): 0.685 0.227 -0.137 -1.541 0.226 0.109 RESID 5 (G): -3.749 ----- -0.800 0.550 ----- -0.186 RESID 6 (Y): -0.270 0.228 1.595 -0.037 -0.732 0.357 RESID 7 (N): -4.215 0.108 -0.376 -0.591 0.601 0.286 RESID 8 (G): -1.721 ----- 0.277 0.705 ----- -0.337 RESID 9 (L): 0.438 -0.341 -0.120 -0.243 0.043 0.582 RESID 10 (A): 0.037 -0.045 1.345 0.345 0.049 -0.365 RESID 11 (E): -0.464 -0.058 0.022 0.618 -0.341 0.386 RESID 12 (A): -0.138 -0.030 1.590 0.003 0.116 -0.087 RESID 13 (K): -0.005 -0.378 -1.424 0.433 1.247 0.088 RESID 14 (E): -2.353 0.241 0.511 0.355 -0.100 -0.282 RESID 15 (K): 0.031 -0.142 -1.007 0.157 -0.132 -0.010 RESID 16 (A): -2.166 -0.191 -0.535 0.332 -0.142 -0.117 RESID 17 (I): -1.226 2.193 -0.160 1.657 0.034 0.201 RESID 18 (K): -1.313 0.027 -2.097 -0.206 0.121 -0.443 RESID 19 (D): 0.708 0.273 0.185 0.016 0.421 0.711 RESID 20 (L): 1.265 -0.043 -0.620 -0.124 -0.182 0.289 RESID 21 (K): 1.144 -0.257 0.269 0.346 -2.831 -0.159 RESID 22 (I): 1.259 -0.159 -0.430 0.396 0.193 0.798 RESID 23 (Y): 0.368 0.072 -0.707 -0.736 -0.265 -0.540 RESID 24 (G): 1.569 ----- -0.005 1.436 ----- 0.112 RESID 25 (I): -0.513 -0.149 -0.244 0.018 -2.425 -0.645 RESID 26 (G): -1.615 ----- -0.363 0.557 ----- 0.586 RESID 27 (E): -1.953 ----- -1.093 0.668 0.236 -0.280 RESID 28 (H): -1.752 ----- -0.094 0.073 0.491 0.375 RESID 29 (Y): -0.804 -0.198 -0.359 -0.061 0.167 -0.539 RESID 30 (I): -0.642 -0.129 0.546 0.035 -0.115 -0.023 RESID 31 (K): -2.527 -0.034 -0.078 -0.404 -0.515 -0.120 RESID 32 (L): -2.710 0.011 1.361 0.361 -0.373 -0.056 RESID 33 (I): 2.084 -0.210 -0.974 0.651 -1.456 -0.037 RESID 34 (E): -3.890 -0.229 -0.248 -0.035 0.491 0.105 RESID 35 (K): -2.909 -0.085 0.997 0.824 0.356 -0.424 RESID 36 (A): 0.371 -0.161 0.966 0.456 -0.134 0.002 RESID 37 (K): -3.524 0.032 0.092 -0.092 1.385 0.262 RESID 38 (Q): -4.002 0.290 0.083 -0.036 0.526 -0.670 RESID 39 (V): 1.880 ----- 0.718 2.501 -0.178 0.565 RESID 40 (A): -1.720 -0.102 -0.067 0.237 0.032 0.605 RESID 41 (A): -5.200 0.180 0.339 -0.022 0.481 -1.508 RESID 42 (V): 0.377 -0.213 -1.454 0.536 -0.252 -0.601 RESID 43 (E): -2.000 -0.177 0.044 -0.440 -0.629 0.193 RESID 44 (D): -1.269 -0.103 -0.708 0.175 -0.083 -0.207 RESID 45 (L): -2.715 0.152 -0.152 -0.553 -1.409 -0.231 RESID 46 (K): -0.636 0.110 -1.035 -0.058 -0.728 0.223 RESID 47 (D): -1.736 -0.290 0.360 0.143 0.493 -0.236 RESID 48 (E): 0.019 -0.052 1.373 1.613 2.520 0.746 RESID 49 (I): -1.045 0.029 1.160 -0.921 -0.020 -0.960 RESID 50 (L): 0.672 0.588 0.757 -0.140 -0.706 0.074 RESID 51 (K): 0.426 0.063 0.082 0.106 0.099 0.332 RESID 52 (A): 0.787 0.047 -0.780 -0.730 -0.648 0.184 RESID 53 (H): -0.018 0.083 -0.326 1.523 -1.270 -0.240 RESID 54 (D): 2.653 0.166 -0.013 -0.489 1.250 0.127 RESID 55 (R): 3.005 0.069 -1.175 0.404 -0.312 -0.364 DATA CS_STAT_INFO N RMS: 2.092 ppm Count: 54 Average Difference: 0.639 +/- 2.010 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 56 Average Difference: -0.071 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.797 ppm Count: 54 Average Difference: 0.040 +/- 0.804 ppm DATA CS_STAT_INFO CA RMS: 0.717 ppm Count: 54 Average Difference: -0.227 +/- 0.686 ppm DATA CS_STAT_INFO CB RMS: 0.863 ppm Count: 49 Average Difference: 0.097 +/- 0.867 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 54 Average Difference: 0.001 +/- 0.459 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.169 113.169 109.882 3.287 RESID 2 (G): C 173.996 173.996 173.960 0.036 RESID 2 (G): CA 45.211 45.211 45.062 0.149 RESID 2 (G): H 8.533 8.533 8.992 -0.459 RESID 3 (D): N 120.717 120.717 120.904 -0.187 RESID 3 (D): HA 4.559 4.559 4.543 0.016 RESID 3 (D): C 176.675 176.675 175.498 1.177 RESID 3 (D): CA 54.489 54.489 53.532 0.957 RESID 3 (D): CB 41.197 41.197 41.722 -0.525 RESID 3 (D): H 8.412 8.412 7.936 0.476 RESID 4 (K): N 121.955 121.955 119.904 2.051 RESID 4 (K): HA 4.246 4.246 4.124 0.122 RESID 4 (K): C 177.301 177.301 177.014 0.287 RESID 4 (K): CA 56.606 56.606 56.823 -0.217 RESID 4 (K): CB 32.436 32.436 32.801 -0.365 RESID 4 (K): H 8.490 8.490 8.207 0.283 RESID 5 (G): N 109.376 109.376 108.687 0.689 RESID 5 (G): C 174.045 174.045 174.708 -0.663 RESID 5 (G): CA 45.305 45.305 44.767 0.538 RESID 5 (G): H 8.491 8.491 8.513 -0.022 RESID 6 (Y): N 120.416 120.416 120.000 0.416 RESID 6 (Y): HA 4.510 4.510 4.630 -0.120 RESID 6 (Y): C 175.952 175.952 176.127 -0.175 RESID 6 (Y): CA 58.383 58.383 56.470 1.913 RESID 6 (Y): CB 38.562 38.562 37.274 1.288 RESID 6 (Y): H 8.134 8.134 8.030 0.104 RESID 7 (N): N 122.415 122.415 123.670 -1.255 RESID 7 (N): HA 4.588 4.588 4.970 -0.382 RESID 7 (N): C 175.521 175.521 176.158 -0.637 RESID 7 (N): CA 53.408 53.408 53.522 -0.114 RESID 7 (N): CB 38.780 38.780 40.815 -2.035 RESID 7 (N): H 8.557 8.557 9.126 -0.569 RESID 8 (G): N 109.431 109.431 109.078 0.353 RESID 8 (G): C 175.609 175.609 174.973 0.636 RESID 8 (G): CA 45.990 45.990 44.400 1.590 RESID 8 (G): H 8.285 8.285 8.467 -0.182 RESID 9 (L): N 123.596 123.596 122.760 0.836 RESID 9 (L): HA 3.933 3.933 4.090 -0.157 RESID 9 (L): C 177.458 177.458 178.512 -1.054 RESID 9 (L): CA 58.248 58.248 57.742 0.506 RESID 9 (L): CB 41.690 41.690 41.651 0.039 RESID 9 (L): H 8.136 8.136 8.528 -0.392 RESID 10 (A): N 121.310 121.310 121.041 0.269 RESID 10 (A): HA 3.933 3.933 3.942 -0.009 RESID 10 (A): C 181.140 181.140 179.257 1.883 RESID 10 (A): CA 55.505 55.505 55.015 0.490 RESID 10 (A): CB 17.791 17.791 17.616 0.175 RESID 10 (A): H 8.361 8.361 8.437 -0.076 RESID 11 (E): N 118.893 118.893 118.540 0.353 RESID 11 (E): HA 3.992 3.992 3.573 0.419 RESID 11 (E): C 178.797 178.797 178.671 0.126 RESID 11 (E): CA 59.892 59.892 59.100 0.792 RESID 11 (E): CB 28.991 28.991 28.972 0.019 RESID 11 (E): H 8.490 8.490 8.515 -0.025 RESID 12 (A): N 122.362 122.362 122.051 0.311 RESID 12 (A): HA 4.080 4.080 4.009 0.071 RESID 12 (A): C 181.228 181.228 179.391 1.837 RESID 12 (A): CA 55.218 55.218 55.242 -0.024 RESID 12 (A): CB 18.462 18.462 18.392 0.070 RESID 12 (A): H 8.099 8.099 7.983 0.116 RESID 13 (K): N 118.689 118.689 118.916 -0.227 RESID 13 (K): HA 3.620 3.620 3.964 -0.344 RESID 13 (K): C 177.203 177.203 179.237 -2.034 RESID 13 (K): CA 60.390 60.390 59.919 0.471 RESID 13 (K): CB 33.624 33.624 32.218 1.406 RESID 13 (K): H 8.382 8.382 8.142 0.240 RESID 14 (E): N 117.865 117.865 118.896 -1.031 RESID 14 (E): HA 4.285 4.285 4.103 0.182 RESID 14 (E): C 179.404 179.404 178.984 0.420 RESID 14 (E): CA 60.007 60.007 59.246 0.761 RESID 14 (E): CB 29.418 29.418 29.244 0.173 RESID 14 (E): H 7.952 7.952 7.912 0.040 RESID 15 (K): N 119.020 119.020 120.086 -1.066 RESID 15 (K): HA 3.933 3.933 4.190 -0.257 RESID 15 (K): C 177.976 177.976 178.643 -0.667 RESID 15 (K): CA 59.591 59.591 59.457 0.134 RESID 15 (K): CB 32.275 32.275 32.640 -0.365 RESID 15 (K): H 8.029 8.029 7.742 0.287 RESID 16 (A): N 120.410 120.410 122.479 -2.069 RESID 16 (A): HA 3.962 3.962 4.143 -0.181 RESID 16 (A): C 179.140 179.140 179.859 -0.719 RESID 16 (A): CA 55.426 55.426 55.125 0.301 RESID 16 (A): CB 18.410 18.410 18.486 -0.076 RESID 16 (A): H 7.904 7.904 8.048 -0.144 RESID 17 (I): N 117.363 117.363 118.431 -1.068 RESID 17 (I): HA 5.850 5.850 3.642 2.208 RESID 17 (I): C 177.604 177.604 177.699 -0.095 RESID 17 (I): CA 66.545 66.545 64.953 1.592 RESID 17 (I): CB 37.843 37.843 37.832 0.011 RESID 17 (I): H 8.500 8.500 8.200 0.300 RESID 18 (K): N 119.838 119.838 121.068 -1.230 RESID 18 (K): HA 3.865 3.865 3.838 0.027 RESID 18 (K): C 176.653 176.653 178.782 -2.129 RESID 18 (K): CA 60.189 60.189 60.337 -0.148 RESID 18 (K): CB 32.260 32.260 32.143 0.117 RESID 18 (K): H 7.833 7.833 8.045 -0.212 RESID 19 (D): N 120.497 120.497 119.661 0.836 RESID 19 (D): HA 4.569 4.569 4.330 0.239 RESID 19 (D): C 179.120 179.120 178.993 0.127 RESID 19 (D): CA 57.108 57.108 57.177 -0.069 RESID 19 (D): CB 40.853 40.853 40.462 0.390 RESID 19 (D): H 8.479 8.479 7.969 0.510 RESID 20 (L): N 121.660 121.660 120.409 1.251 RESID 20 (L): HA 4.148 4.148 4.103 0.045 RESID 20 (L): C 178.377 178.377 178.959 -0.582 RESID 20 (L): CA 58.225 58.225 58.211 0.014 RESID 20 (L): CB 41.585 41.585 41.692 -0.107 RESID 20 (L): H 8.136 8.136 7.662 0.474 RESID 21 (K): N 120.182 120.182 119.563 0.619 RESID 21 (K): HA 3.904 3.904 4.057 -0.153 RESID 21 (K): C 179.785 179.785 179.362 0.423 RESID 21 (K): CA 59.557 59.557 59.310 0.247 RESID 21 (K): CB 29.655 29.655 32.381 -2.726 RESID 21 (K): H 8.043 8.043 8.213 -0.170 RESID 22 (I): N 121.523 121.523 119.410 2.113 RESID 22 (I): HA 3.522 3.522 3.702 -0.180 RESID 22 (I): C 177.399 177.399 177.920 -0.521 RESID 22 (I): CA 64.863 64.863 64.354 0.509 RESID 22 (I): CB 38.046 38.046 37.869 0.177 RESID 22 (I): H 8.735 8.735 7.649 1.086 RESID 23 (Y): N 117.506 117.506 118.468 -0.962 RESID 23 (Y): HA 4.481 4.481 4.398 0.083 RESID 23 (Y): C 176.020 176.020 176.830 -0.810 RESID 23 (Y): CA 58.369 58.369 59.914 -1.545 RESID 23 (Y): CB 38.499 38.499 38.790 -0.291 RESID 23 (Y): H 7.291 7.291 7.784 -0.493 RESID 24 (G): N 108.209 108.209 105.364 2.845 RESID 24 (G): C 174.651 174.651 174.143 0.508 RESID 24 (G): CA 46.409 46.409 44.675 1.734 RESID 24 (G): H 7.910 7.910 7.683 0.227 RESID 25 (I): N 119.897 119.897 121.753 -1.856 RESID 25 (I): HA 3.747 3.747 3.981 -0.234 RESID 25 (I): C 175.864 175.864 176.352 -0.488 RESID 25 (I): CA 60.984 60.984 61.363 -0.379 RESID 25 (I): CB 37.120 37.120 38.758 -1.638 RESID 25 (I): H 7.383 7.383 7.901 -0.518 RESID 26 (G): N 111.580 111.580 115.075 -3.495 RESID 26 (G): C 174.847 174.847 175.084 -0.237 RESID 26 (G): CA 45.322 45.322 44.444 0.878 RESID 26 (G): H 8.811 8.811 8.318 0.493 RESID 27 (E): N 120.229 120.229 119.914 0.315 RESID 27 (E): C 177.311 177.311 178.543 -1.232 RESID 27 (E): CA 59.730 59.730 59.413 0.317 RESID 27 (E): CB 29.933 29.933 29.680 0.253 RESID 27 (E): H 8.711 8.711 8.945 -0.234 RESID 28 (H): N 117.558 117.558 118.404 -0.846 RESID 28 (H): C 176.949 176.949 176.143 0.806 RESID 28 (H): CA 59.674 59.674 59.123 0.551 RESID 28 (H): CB 29.838 29.838 29.359 0.479 RESID 28 (H): H 8.870 8.870 8.536 0.334 RESID 29 (Y): N 115.589 115.589 115.251 0.338 RESID 29 (Y): HA 4.090 4.090 4.403 -0.313 RESID 29 (Y): C 177.552 177.552 177.834 -0.282 RESID 29 (Y): CA 60.998 60.998 60.252 0.746 RESID 29 (Y): CB 38.683 38.683 39.136 -0.453 RESID 29 (Y): H 7.227 7.227 7.576 -0.349 RESID 30 (I): N 120.353 120.353 121.874 -1.521 RESID 30 (I): HA 3.444 3.444 3.560 -0.116 RESID 30 (I): C 178.211 178.211 177.467 0.744 RESID 30 (I): CA 65.640 65.640 65.502 0.137 RESID 30 (I): CB 37.553 37.553 37.595 -0.042 RESID 30 (I): H 7.485 7.485 7.813 -0.328 RESID 31 (K): N 117.249 117.249 119.337 -2.088 RESID 31 (K): HA 4.011 4.011 4.230 -0.219 RESID 31 (K): C 178.954 178.954 178.954 0.000 RESID 31 (K): CA 58.893 58.893 59.092 -0.199 RESID 31 (K): CB 31.673 31.673 32.116 -0.443 RESID 31 (K): H 8.064 8.064 7.956 0.108 RESID 32 (L): N 117.176 117.176 119.693 -2.517 RESID 32 (L): HA 3.894 3.894 3.986 -0.092 RESID 32 (L): C 179.883 179.883 179.327 0.556 RESID 32 (L): CA 57.987 57.987 57.664 0.323 RESID 32 (L): CB 41.255 41.255 41.638 -0.383 RESID 32 (L): H 7.154 7.154 7.546 -0.392 RESID 33 (I): N 118.598 118.598 118.192 0.406 RESID 33 (I): HA 3.571 3.571 3.707 -0.136 RESID 33 (I): C 177.917 177.917 178.402 -0.485 RESID 33 (I): CA 63.579 63.579 64.420 -0.841 RESID 33 (I): CB 35.702 35.702 37.676 -1.974 RESID 33 (I): H 7.412 7.412 7.569 -0.157 RESID 34 (E): N 116.574 116.574 120.084 -3.510 RESID 34 (E): HA 3.826 3.826 3.962 -0.136 RESID 34 (E): C 178.661 178.661 178.319 0.342 RESID 34 (E): CA 59.689 59.689 59.712 -0.023 RESID 34 (E): CB 29.855 29.855 29.370 0.485 RESID 34 (E): H 7.987 7.987 7.936 0.051 RESID 35 (K): N 114.863 114.863 117.480 -2.617 RESID 35 (K): HA 4.207 4.207 4.333 -0.126 RESID 35 (K): C 176.861 176.861 175.785 1.076 RESID 35 (K): CA 56.328 56.328 55.281 1.047 RESID 35 (K): CB 33.007 33.007 32.786 0.221 RESID 35 (K): H 7.361 7.361 7.508 -0.147 RESID 36 (A): N 124.407 124.407 124.738 -0.331 RESID 36 (A): HA 4.129 4.129 4.198 -0.069 RESID 36 (A): C 178.279 178.279 177.399 0.880 RESID 36 (A): CA 53.257 53.257 53.012 0.245 RESID 36 (A): CB 19.581 19.581 19.692 -0.111 RESID 36 (A): H 7.365 7.365 7.513 -0.148 RESID 37 (K): N 116.217 116.217 119.773 -3.556 RESID 37 (K): HA 4.383 4.383 4.272 0.111 RESID 37 (K): C 176.167 176.167 175.967 0.200 RESID 37 (K): CA 56.602 56.602 56.766 -0.164 RESID 37 (K): CB 34.883 34.883 32.663 2.220 RESID 37 (K): H 8.908 8.908 8.683 0.225 RESID 38 (Q): N 113.293 113.293 115.528 -2.235 RESID 38 (Q): HA 4.813 4.813 4.446 0.367 RESID 38 (Q): C 176.138 176.138 175.138 1.000 RESID 38 (Q): CA 54.117 54.117 54.595 -0.478 RESID 38 (Q): CB 32.222 32.222 30.997 1.225 RESID 38 (Q): H 7.033 7.033 7.459 -0.426 RESID 39 (V): N 125.474 125.474 121.959 3.515 RESID 39 (V): C 177.751 177.751 177.556 0.195 RESID 39 (V): CA 67.737 67.737 66.018 1.719 RESID 39 (V): CB 31.438 31.438 31.832 -0.394 RESID 39 (V): H 9.250 9.250 8.801 0.449 RESID 40 (A): N 120.717 120.717 122.770 -2.053 RESID 40 (A): HA 4.041 4.041 4.081 -0.040 RESID 40 (A): C 179.081 179.081 179.343 -0.262 RESID 40 (A): CA 55.059 55.059 55.196 -0.137 RESID 40 (A): CB 17.735 17.735 17.953 -0.217 RESID 40 (A): H 8.903 8.903 8.427 0.476 RESID 41 (A): N 116.698 116.698 121.089 -4.391 RESID 41 (A): HA 4.236 4.236 4.052 0.184 RESID 41 (A): C 180.294 180.294 179.722 0.572 RESID 41 (A): CA 54.688 54.688 54.569 0.119 RESID 41 (A): CB 18.724 18.724 18.194 0.530 RESID 41 (A): H 6.701 6.701 7.433 -0.732 RESID 42 (V): N 119.051 119.051 119.061 -0.010 RESID 42 (V): HA 3.278 3.278 3.468 -0.190 RESID 42 (V): C 176.812 176.812 178.387 -1.575 RESID 42 (V): CA 67.641 67.641 67.084 0.557 RESID 42 (V): CB 31.399 31.399 31.642 -0.243 RESID 42 (V): H 7.552 7.552 8.023 -0.471 RESID 43 (E): N 117.715 117.715 119.710 -1.995 RESID 43 (E): HA 3.855 3.855 4.013 -0.158 RESID 43 (E): C 178.973 178.973 178.895 0.078 RESID 43 (E): CA 59.393 59.393 59.889 -0.496 RESID 43 (E): CB 28.811 28.811 29.506 -0.695 RESID 43 (E): H 7.804 7.804 8.341 -0.537 RESID 44 (D): N 119.175 119.175 120.706 -1.531 RESID 44 (D): HA 4.363 4.363 4.447 -0.084 RESID 44 (D): C 178.211 178.211 178.906 -0.695 RESID 44 (D): CA 57.308 57.308 57.247 0.061 RESID 44 (D): CB 40.504 40.504 40.570 -0.066 RESID 44 (D): H 8.169 8.169 8.097 0.072 RESID 45 (L): N 117.848 117.848 120.293 -2.445 RESID 45 (L): HA 4.119 4.119 3.959 0.160 RESID 45 (L): C 178.416 178.416 178.602 -0.186 RESID 45 (L): CA 57.294 57.294 57.793 -0.499 RESID 45 (L): CB 40.474 40.474 41.812 -1.337 RESID 45 (L): H 8.119 8.119 8.395 -0.276 RESID 46 (K): N 119.462 119.462 120.100 -0.638 RESID 46 (K): HA 3.972 3.972 3.818 0.154 RESID 46 (K): C 177.653 177.653 178.644 -0.991 RESID 46 (K): CA 60.276 60.276 60.131 0.145 RESID 46 (K): CB 31.450 31.450 32.132 -0.682 RESID 46 (K): H 8.483 8.483 8.080 0.403 RESID 47 (D): N 117.470 117.470 119.263 -1.793 RESID 47 (D): HA 4.344 4.344 4.397 -0.053 RESID 47 (D): C 179.384 179.384 178.956 0.428 RESID 47 (D): CA 57.687 57.687 57.358 0.329 RESID 47 (D): CB 40.809 40.809 40.279 0.530 RESID 47 (D): H 7.846 7.846 8.056 -0.210 RESID 48 (E): N 119.662 119.662 119.944 -0.282 RESID 48 (E): HA 4.011 4.011 4.088 -0.077 RESID 48 (E): C 180.724 180.724 179.372 1.352 RESID 48 (E): CA 60.091 60.091 58.784 1.307 RESID 48 (E): CB 31.991 31.991 29.436 2.555 RESID 48 (E): H 8.327 8.327 7.856 0.471 RESID 49 (I): N 120.308 120.308 120.536 -0.228 RESID 49 (I): HA 3.738 3.738 3.585 0.153 RESID 49 (I): C 179.238 179.238 178.021 1.217 RESID 49 (I): CA 64.592 64.592 65.084 -0.492 RESID 49 (I): CB 37.959 37.959 37.888 0.071 RESID 49 (I): H 7.667 7.667 8.547 -0.880 RESID 50 (L): N 121.274 121.274 121.054 0.220 RESID 50 (L): HA 4.559 4.559 3.904 0.655 RESID 50 (L): C 179.971 179.971 178.011 1.960 RESID 50 (L): CA 57.794 57.794 57.889 -0.095 RESID 50 (L): CB 40.856 40.856 41.332 -0.476 RESID 50 (L): H 8.474 8.474 7.910 0.564 RESID 51 (K): N 119.972 119.972 119.014 0.958 RESID 51 (K): HA 3.982 3.982 3.849 0.133 RESID 51 (K): C 179.189 179.189 178.979 0.210 RESID 51 (K): CA 59.526 59.526 59.584 -0.058 RESID 51 (K): CB 32.175 32.175 32.138 0.037 RESID 51 (K): H 8.197 8.197 8.133 0.064 RESID 52 (A): N 121.059 121.059 120.399 0.660 RESID 52 (A): HA 4.158 4.158 4.034 0.124 RESID 52 (A): C 178.015 178.015 179.823 -1.808 RESID 52 (A): CA 53.662 53.662 54.583 -0.921 RESID 52 (A): CB 17.903 17.903 18.073 -0.170 RESID 52 (A): H 7.809 7.809 7.600 0.209 RESID 53 (H): N 115.943 115.943 117.276 -1.333 RESID 53 (H): HA 4.373 4.373 4.061 0.312 RESID 53 (H): C 174.015 174.015 176.088 -2.073 RESID 53 (H): CA 57.409 57.409 58.590 -1.181 RESID 53 (H): CB 29.010 29.010 29.669 -0.659 RESID 53 (H): H 7.598 7.598 7.885 -0.287 RESID 54 (D): N 119.133 119.133 116.784 2.349 RESID 54 (D): HA 4.442 4.442 4.417 0.025 RESID 54 (D): C 175.609 175.609 175.572 0.037 RESID 54 (D): CA 54.971 54.971 55.278 -0.307 RESID 54 (D): CB 40.209 40.209 41.016 -0.807 RESID 54 (D): H 7.974 7.974 7.913 0.061 RESID 55 (R): N 118.206 118.206 120.888 -2.682 RESID 55 (R): HA 4.324 4.324 4.154 0.170 RESID 55 (R): C 174.671 174.671 174.623 0.048 RESID 55 (R): CA 54.785 54.785 56.334 -1.549 RESID 55 (R): CB 30.507 30.507 29.974 0.532 RESID 55 (R): H 7.943 7.943 6.884 1.059 N HA C CA CB H RESID 3 (D): -0.187 0.016 1.177 0.957 -0.525 0.476 RESID 4 (K): 2.051 0.122 0.287 -0.217 -0.365 0.283 RESID 5 (G): 0.689 ----- -0.663 0.538 ----- -0.022 RESID 6 (Y): 0.416 -0.120 -0.175 1.913 1.288 0.104 RESID 7 (N): -1.255 -0.382 -0.637 -0.114 -2.035 -0.569 RESID 8 (G): 0.353 ----- 0.636 1.590 ----- -0.182 RESID 9 (L): 0.836 -0.157 -1.054 0.506 0.039 -0.392 RESID 10 (A): 0.269 -0.009 1.883 0.490 0.175 -0.076 RESID 11 (E): 0.353 0.419 0.126 0.792 0.019 -0.025 RESID 12 (A): 0.311 0.071 1.837 -0.024 0.070 0.116 RESID 13 (K): -0.227 -0.344 -2.034 0.471 1.406 0.240 RESID 14 (E): -1.031 0.182 0.420 0.761 0.173 0.040 RESID 15 (K): -1.066 -0.257 -0.667 0.134 -0.365 0.287 RESID 16 (A): -2.069 -0.181 -0.719 0.301 -0.076 -0.144 RESID 17 (I): -1.068 2.208 -0.095 1.592 0.011 0.300 RESID 18 (K): -1.230 0.027 -2.129 -0.148 0.117 -0.212 RESID 19 (D): 0.836 0.239 0.127 -0.069 0.390 0.510 RESID 20 (L): 1.251 0.045 -0.582 0.014 -0.107 0.474 RESID 21 (K): 0.619 -0.153 0.423 0.247 -2.726 -0.170 RESID 22 (I): 2.113 -0.180 -0.521 0.509 0.177 1.086 RESID 23 (Y): -0.962 0.083 -0.810 -1.545 -0.291 -0.493 RESID 24 (G): 2.845 ----- 0.508 1.734 ----- 0.227 RESID 25 (I): -1.856 -0.234 -0.488 -0.379 -1.638 -0.518 RESID 26 (G): -3.495 ----- -0.237 0.878 ----- 0.493 RESID 27 (E): 0.315 ----- -1.232 0.317 0.253 -0.234 RESID 28 (H): -0.846 ----- 0.806 0.551 0.479 0.334 RESID 29 (Y): 0.338 -0.313 -0.282 0.746 -0.453 -0.349 RESID 30 (I): -1.521 -0.116 0.744 0.137 -0.042 -0.328 RESID 31 (K): -2.088 -0.219 0.000 -0.199 -0.443 0.108 RESID 32 (L): -2.517 -0.092 0.556 0.323 -0.383 -0.392 RESID 33 (I): 0.406 -0.136 -0.485 -0.841 -1.974 -0.157 RESID 34 (E): -3.510 -0.136 0.342 -0.023 0.485 0.051 RESID 35 (K): -2.617 -0.126 1.076 1.047 0.221 -0.147 RESID 36 (A): -0.331 -0.069 0.880 0.245 -0.111 -0.148 RESID 37 (K): -3.556 0.111 0.200 -0.164 2.220 0.225 RESID 38 (Q): -2.235 0.367 1.000 -0.478 1.225 -0.426 RESID 39 (V): 3.515 ----- 0.195 1.719 -0.394 0.449 RESID 40 (A): -2.053 -0.040 -0.262 -0.137 -0.217 0.476 RESID 41 (A): -4.391 0.184 0.572 0.119 0.530 -0.732 RESID 42 (V): -0.010 -0.190 -1.575 0.557 -0.243 -0.471 RESID 43 (E): -1.995 -0.158 0.078 -0.496 -0.695 -0.537 RESID 44 (D): -1.531 -0.084 -0.695 0.061 -0.066 0.072 RESID 45 (L): -2.445 0.160 -0.186 -0.499 -1.337 -0.276 RESID 46 (K): -0.638 0.154 -0.991 0.145 -0.682 0.403 RESID 47 (D): -1.793 -0.053 0.428 0.329 0.530 -0.210 RESID 48 (E): -0.282 -0.077 1.352 1.307 2.555 0.471 RESID 49 (I): -0.228 0.153 1.217 -0.492 0.071 -0.880 RESID 50 (L): 0.220 0.655 1.960 -0.095 -0.476 0.564 RESID 51 (K): 0.958 0.133 0.210 -0.058 0.037 0.064 RESID 52 (A): 0.660 0.124 -1.808 -0.921 -0.170 0.209 RESID 53 (H): -1.333 0.312 -2.073 -1.181 -0.659 -0.287 RESID 54 (D): 2.349 0.025 0.037 -0.307 -0.807 0.061 RESID 55 (R): -2.682 0.170 0.048 -1.549 0.532 1.059 DATA CS_STAT_INFO N RMS: 1.816 ppm Count: 54 Average Difference: 0.520 +/- 1.757 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 56 Average Difference: -0.056 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.947 ppm Count: 54 Average Difference: 0.023 +/- 0.956 ppm DATA CS_STAT_INFO CA RMS: 0.777 ppm Count: 54 Average Difference: -0.208 +/- 0.755 ppm DATA CS_STAT_INFO CB RMS: 0.926 ppm Count: 49 Average Difference: 0.087 +/- 0.931 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 54 Average Difference: -0.006 +/- 0.413 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.169 113.169 111.180 1.989 RESID 2 (G): C 173.996 173.996 173.819 0.177 RESID 2 (G): CA 45.211 45.211 44.755 0.455 RESID 2 (G): H 8.533 8.533 7.417 1.116 RESID 3 (D): N 120.717 120.717 119.987 0.730 RESID 3 (D): HA 4.559 4.559 4.654 -0.095 RESID 3 (D): C 176.675 176.675 176.373 0.302 RESID 3 (D): CA 54.489 54.489 53.395 1.094 RESID 3 (D): CB 41.197 41.197 41.417 -0.220 RESID 3 (D): H 8.412 8.412 7.688 0.724 RESID 4 (K): N 121.955 121.955 121.771 0.184 RESID 4 (K): HA 4.246 4.246 4.006 0.240 RESID 4 (K): C 177.301 177.301 177.288 0.013 RESID 4 (K): CA 56.606 56.606 58.270 -1.664 RESID 4 (K): CB 32.436 32.436 32.001 0.435 RESID 4 (K): H 8.490 8.490 8.481 0.009 RESID 5 (G): N 109.376 109.376 113.375 -3.999 RESID 5 (G): C 174.045 174.045 174.310 -0.265 RESID 5 (G): CA 45.305 45.305 44.865 0.440 RESID 5 (G): H 8.491 8.491 8.652 -0.161 RESID 6 (Y): N 120.416 120.416 122.270 -1.854 RESID 6 (Y): HA 4.510 4.510 4.282 0.228 RESID 6 (Y): C 175.952 175.952 175.052 0.900 RESID 6 (Y): CA 58.383 58.383 58.929 -0.546 RESID 6 (Y): CB 38.562 38.562 38.685 -0.123 RESID 6 (Y): H 8.134 8.134 8.032 0.102 RESID 7 (N): N 122.415 122.415 125.551 -3.136 RESID 7 (N): HA 4.588 4.588 4.580 0.008 RESID 7 (N): C 175.521 175.521 175.039 0.482 RESID 7 (N): CA 53.408 53.408 52.710 0.698 RESID 7 (N): CB 38.780 38.780 39.583 -0.803 RESID 7 (N): H 8.557 8.557 7.896 0.661 RESID 8 (G): N 109.431 109.431 106.949 2.482 RESID 8 (G): C 175.609 175.609 175.330 0.279 RESID 8 (G): CA 45.990 45.990 44.365 1.625 RESID 8 (G): H 8.285 8.285 8.550 -0.265 RESID 9 (L): N 123.596 123.596 124.180 -0.584 RESID 9 (L): HA 3.933 3.933 4.045 -0.112 RESID 9 (L): C 177.458 177.458 178.553 -1.095 RESID 9 (L): CA 58.248 58.248 57.832 0.416 RESID 9 (L): CB 41.690 41.690 41.774 -0.084 RESID 9 (L): H 8.136 8.136 8.590 -0.454 RESID 10 (A): N 121.310 121.310 120.677 0.633 RESID 10 (A): HA 3.933 3.933 4.108 -0.175 RESID 10 (A): C 181.140 181.140 179.552 1.588 RESID 10 (A): CA 55.505 55.505 55.026 0.478 RESID 10 (A): CB 17.791 17.791 17.581 0.210 RESID 10 (A): H 8.361 8.361 8.376 -0.015 RESID 11 (E): N 118.893 118.893 119.571 -0.678 RESID 11 (E): HA 3.992 3.992 3.999 -0.007 RESID 11 (E): C 178.797 178.797 179.162 -0.365 RESID 11 (E): CA 59.892 59.892 59.502 0.390 RESID 11 (E): CB 28.991 28.991 29.383 -0.392 RESID 11 (E): H 8.490 8.490 8.491 -0.001 RESID 12 (A): N 122.362 122.362 122.216 0.146 RESID 12 (A): HA 4.080 4.080 3.910 0.170 RESID 12 (A): C 181.228 181.228 179.451 1.777 RESID 12 (A): CA 55.218 55.218 55.338 -0.120 RESID 12 (A): CB 18.462 18.462 18.391 0.071 RESID 12 (A): H 8.099 8.099 8.109 -0.010 RESID 13 (K): N 118.689 118.689 118.504 0.185 RESID 13 (K): HA 3.620 3.620 3.975 -0.355 RESID 13 (K): C 177.203 177.203 178.660 -1.457 RESID 13 (K): CA 60.390 60.390 59.798 0.592 RESID 13 (K): CB 33.624 33.624 32.325 1.299 RESID 13 (K): H 8.382 8.382 8.090 0.292 RESID 14 (E): N 117.865 117.865 120.418 -2.553 RESID 14 (E): HA 4.285 4.285 3.996 0.289 RESID 14 (E): C 179.404 179.404 178.869 0.535 RESID 14 (E): CA 60.007 60.007 59.722 0.284 RESID 14 (E): CB 29.418 29.418 29.504 -0.086 RESID 14 (E): H 7.952 7.952 8.185 -0.233 RESID 15 (K): N 119.020 119.020 118.560 0.460 RESID 15 (K): HA 3.933 3.933 4.112 -0.179 RESID 15 (K): C 177.976 177.976 178.928 -0.952 RESID 15 (K): CA 59.591 59.591 59.088 0.503 RESID 15 (K): CB 32.275 32.275 32.448 -0.173 RESID 15 (K): H 8.029 8.029 7.530 0.499 RESID 16 (A): N 120.410 120.410 123.298 -2.888 RESID 16 (A): HA 3.962 3.962 4.122 -0.160 RESID 16 (A): C 179.140 179.140 179.446 -0.306 RESID 16 (A): CA 55.426 55.426 55.062 0.364 RESID 16 (A): CB 18.410 18.410 18.478 -0.068 RESID 16 (A): H 7.904 7.904 8.132 -0.228 RESID 17 (I): N 117.363 117.363 118.902 -1.539 RESID 17 (I): HA 5.850 5.850 3.560 2.290 RESID 17 (I): C 177.604 177.604 177.723 -0.119 RESID 17 (I): CA 66.545 66.545 65.213 1.332 RESID 17 (I): CB 37.843 37.843 37.733 0.110 RESID 17 (I): H 8.500 8.500 8.279 0.221 RESID 18 (K): N 119.838 119.838 120.722 -0.884 RESID 18 (K): HA 3.865 3.865 3.785 0.080 RESID 18 (K): C 176.653 176.653 178.653 -2.000 RESID 18 (K): CA 60.189 60.189 60.263 -0.074 RESID 18 (K): CB 32.260 32.260 32.070 0.190 RESID 18 (K): H 7.833 7.833 7.749 0.084 RESID 19 (D): N 120.497 120.497 119.983 0.514 RESID 19 (D): HA 4.569 4.569 4.051 0.518 RESID 19 (D): C 179.120 179.120 178.410 0.710 RESID 19 (D): CA 57.108 57.108 56.769 0.340 RESID 19 (D): CB 40.853 40.853 40.196 0.657 RESID 19 (D): H 8.479 8.479 7.843 0.636 RESID 20 (L): N 121.660 121.660 120.312 1.348 RESID 20 (L): HA 4.148 4.148 3.826 0.322 RESID 20 (L): C 178.377 178.377 178.851 -0.474 RESID 20 (L): CA 58.225 58.225 58.252 -0.027 RESID 20 (L): CB 41.585 41.585 41.644 -0.059 RESID 20 (L): H 8.136 8.136 8.260 -0.124 RESID 21 (K): N 120.182 120.182 119.111 1.071 RESID 21 (K): HA 3.904 3.904 4.029 -0.125 RESID 21 (K): C 179.785 179.785 179.280 0.505 RESID 21 (K): CA 59.557 59.557 59.201 0.356 RESID 21 (K): CB 29.655 29.655 32.404 -2.749 RESID 21 (K): H 8.043 8.043 8.099 -0.056 RESID 22 (I): N 121.523 121.523 119.083 2.440 RESID 22 (I): HA 3.522 3.522 3.728 -0.206 RESID 22 (I): C 177.399 177.399 177.966 -0.567 RESID 22 (I): CA 64.863 64.863 64.258 0.605 RESID 22 (I): CB 38.046 38.046 37.939 0.107 RESID 22 (I): H 8.735 8.735 7.628 1.107 RESID 23 (Y): N 117.506 117.506 118.088 -0.582 RESID 23 (Y): HA 4.481 4.481 4.478 0.003 RESID 23 (Y): C 176.020 176.020 176.462 -0.442 RESID 23 (Y): CA 58.369 58.369 57.094 1.275 RESID 23 (Y): CB 38.499 38.499 37.793 0.706 RESID 23 (Y): H 7.291 7.291 7.800 -0.509 RESID 24 (G): N 108.209 108.209 106.483 1.726 RESID 24 (G): C 174.651 174.651 174.387 0.264 RESID 24 (G): CA 46.409 46.409 44.866 1.543 RESID 24 (G): H 7.910 7.910 7.390 0.520 RESID 25 (I): N 119.897 119.897 122.286 -2.389 RESID 25 (I): HA 3.747 3.747 4.030 -0.283 RESID 25 (I): C 175.864 175.864 176.626 -0.762 RESID 25 (I): CA 60.984 60.984 59.730 1.254 RESID 25 (I): CB 37.120 37.120 37.735 -0.615 RESID 25 (I): H 7.383 7.383 8.132 -0.749 RESID 26 (G): N 111.580 111.580 114.770 -3.190 RESID 26 (G): C 174.847 174.847 175.182 -0.335 RESID 26 (G): CA 45.322 45.322 44.372 0.950 RESID 26 (G): H 8.811 8.811 8.406 0.405 RESID 27 (E): N 120.229 120.229 121.352 -1.123 RESID 27 (E): C 177.311 177.311 178.221 -0.910 RESID 27 (E): CA 59.730 59.730 59.660 0.070 RESID 27 (E): CB 29.933 29.933 29.837 0.096 RESID 27 (E): H 8.711 8.711 8.977 -0.266 RESID 28 (H): N 117.558 117.558 117.376 0.182 RESID 28 (H): C 176.949 176.949 176.987 -0.038 RESID 28 (H): CA 59.674 59.674 59.427 0.247 RESID 28 (H): CB 29.838 29.838 29.510 0.328 RESID 28 (H): H 8.870 8.870 8.675 0.195 RESID 29 (Y): N 115.589 115.589 116.476 -0.887 RESID 29 (Y): HA 4.090 4.090 4.343 -0.253 RESID 29 (Y): C 177.552 177.552 177.700 -0.148 RESID 29 (Y): CA 60.998 60.998 60.996 0.002 RESID 29 (Y): CB 38.683 38.683 38.885 -0.202 RESID 29 (Y): H 7.227 7.227 7.736 -0.509 RESID 30 (I): N 120.353 120.353 120.538 -0.185 RESID 30 (I): HA 3.444 3.444 3.603 -0.159 RESID 30 (I): C 178.211 178.211 177.792 0.419 RESID 30 (I): CA 65.640 65.640 65.210 0.430 RESID 30 (I): CB 37.553 37.553 37.690 -0.137 RESID 30 (I): H 7.485 7.485 8.078 -0.593 RESID 31 (K): N 117.249 117.249 117.870 -0.621 RESID 31 (K): HA 4.011 4.011 4.221 -0.209 RESID 31 (K): C 178.954 178.954 178.181 0.773 RESID 31 (K): CA 58.893 58.893 58.829 0.064 RESID 31 (K): CB 31.673 31.673 32.115 -0.443 RESID 31 (K): H 8.064 8.064 8.060 0.004 RESID 32 (L): N 117.176 117.176 120.220 -3.044 RESID 32 (L): HA 3.894 3.894 4.043 -0.149 RESID 32 (L): C 179.883 179.883 178.479 1.404 RESID 32 (L): CA 57.987 57.987 57.583 0.404 RESID 32 (L): CB 41.255 41.255 42.066 -0.811 RESID 32 (L): H 7.154 7.154 7.358 -0.204 RESID 33 (I): N 118.598 118.598 118.611 -0.013 RESID 33 (I): HA 3.571 3.571 3.756 -0.185 RESID 33 (I): C 177.917 177.917 177.679 0.238 RESID 33 (I): CA 63.579 63.579 63.883 -0.304 RESID 33 (I): CB 35.702 35.702 37.717 -2.015 RESID 33 (I): H 7.412 7.412 7.569 -0.157 RESID 34 (E): N 116.574 116.574 119.770 -3.196 RESID 34 (E): HA 3.826 3.826 4.107 -0.281 RESID 34 (E): C 178.661 178.661 178.077 0.584 RESID 34 (E): CA 59.689 59.689 59.031 0.658 RESID 34 (E): CB 29.855 29.855 29.340 0.515 RESID 34 (E): H 7.987 7.987 7.851 0.136 RESID 35 (K): N 114.863 114.863 118.715 -3.852 RESID 35 (K): HA 4.207 4.207 4.288 -0.081 RESID 35 (K): C 176.861 176.861 175.943 0.918 RESID 35 (K): CA 56.328 56.328 55.444 0.884 RESID 35 (K): CB 33.007 33.007 32.683 0.324 RESID 35 (K): H 7.361 7.361 7.758 -0.397 RESID 36 (A): N 124.407 124.407 124.452 -0.045 RESID 36 (A): HA 4.129 4.129 4.270 -0.141 RESID 36 (A): C 178.279 178.279 177.612 0.667 RESID 36 (A): CA 53.257 53.257 52.946 0.311 RESID 36 (A): CB 19.581 19.581 19.723 -0.142 RESID 36 (A): H 7.365 7.365 7.401 -0.036 RESID 37 (K): N 116.217 116.217 119.737 -3.520 RESID 37 (K): HA 4.383 4.383 4.402 -0.019 RESID 37 (K): C 176.167 176.167 176.463 -0.296 RESID 37 (K): CA 56.602 56.602 56.950 -0.348 RESID 37 (K): CB 34.883 34.883 33.453 1.430 RESID 37 (K): H 8.908 8.908 8.676 0.232 RESID 38 (Q): N 113.293 113.293 116.614 -3.321 RESID 38 (Q): HA 4.813 4.813 4.811 0.002 RESID 38 (Q): C 176.138 176.138 177.094 -0.956 RESID 38 (Q): CA 54.117 54.117 54.070 0.047 RESID 38 (Q): CB 32.222 32.222 32.478 -0.256 RESID 38 (Q): H 7.033 7.033 7.651 -0.618 RESID 39 (V): N 125.474 125.474 122.394 3.080 RESID 39 (V): C 177.751 177.751 177.390 0.361 RESID 39 (V): CA 67.737 67.737 66.898 0.839 RESID 39 (V): CB 31.438 31.438 31.729 -0.291 RESID 39 (V): H 9.250 9.250 8.847 0.403 RESID 40 (A): N 120.717 120.717 122.262 -1.545 RESID 40 (A): HA 4.041 4.041 4.029 0.012 RESID 40 (A): C 179.081 179.081 179.039 0.042 RESID 40 (A): CA 55.059 55.059 55.284 -0.225 RESID 40 (A): CB 17.735 17.735 18.135 -0.400 RESID 40 (A): H 8.903 8.903 8.652 0.251 RESID 41 (A): N 116.698 116.698 120.470 -3.772 RESID 41 (A): HA 4.236 4.236 4.066 0.170 RESID 41 (A): C 180.294 180.294 179.658 0.636 RESID 41 (A): CA 54.688 54.688 54.519 0.169 RESID 41 (A): CB 18.724 18.724 18.121 0.603 RESID 41 (A): H 6.701 6.701 7.981 -1.280 RESID 42 (V): N 119.051 119.051 119.408 -0.357 RESID 42 (V): HA 3.278 3.278 3.505 -0.227 RESID 42 (V): C 176.812 176.812 178.378 -1.566 RESID 42 (V): CA 67.641 67.641 66.967 0.674 RESID 42 (V): CB 31.399 31.399 31.713 -0.314 RESID 42 (V): H 7.552 7.552 8.276 -0.724 RESID 43 (E): N 117.715 117.715 119.408 -1.693 RESID 43 (E): HA 3.855 3.855 4.019 -0.164 RESID 43 (E): C 178.973 178.973 178.997 -0.024 RESID 43 (E): CA 59.393 59.393 59.784 -0.391 RESID 43 (E): CB 28.811 28.811 29.381 -0.570 RESID 43 (E): H 7.804 7.804 8.008 -0.204 RESID 44 (D): N 119.175 119.175 120.759 -1.584 RESID 44 (D): HA 4.363 4.363 4.449 -0.086 RESID 44 (D): C 178.211 178.211 178.854 -0.643 RESID 44 (D): CA 57.308 57.308 57.282 0.026 RESID 44 (D): CB 40.504 40.504 40.600 -0.096 RESID 44 (D): H 8.169 8.169 8.245 -0.076 RESID 45 (L): N 117.848 117.848 120.088 -2.240 RESID 45 (L): HA 4.119 4.119 4.038 0.081 RESID 45 (L): C 178.416 178.416 178.707 -0.291 RESID 45 (L): CA 57.294 57.294 57.406 -0.112 RESID 45 (L): CB 40.474 40.474 41.800 -1.327 RESID 45 (L): H 8.119 8.119 8.380 -0.261 RESID 46 (K): N 119.462 119.462 120.494 -1.032 RESID 46 (K): HA 3.972 3.972 3.938 0.034 RESID 46 (K): C 177.653 177.653 178.936 -1.283 RESID 46 (K): CA 60.276 60.276 60.141 0.135 RESID 46 (K): CB 31.450 31.450 32.244 -0.794 RESID 46 (K): H 8.483 8.483 8.292 0.191 RESID 47 (D): N 117.470 117.470 119.162 -1.692 RESID 47 (D): HA 4.344 4.344 4.598 -0.254 RESID 47 (D): C 179.384 179.384 178.838 0.546 RESID 47 (D): CA 57.687 57.687 57.224 0.463 RESID 47 (D): CB 40.809 40.809 40.262 0.547 RESID 47 (D): H 7.846 7.846 7.992 -0.146 RESID 48 (E): N 119.662 119.662 120.109 -0.447 RESID 48 (E): HA 4.011 4.011 4.035 -0.024 RESID 48 (E): C 180.724 180.724 179.335 1.389 RESID 48 (E): CA 60.091 60.091 58.827 1.264 RESID 48 (E): CB 31.991 31.991 29.376 2.615 RESID 48 (E): H 8.327 8.327 7.840 0.487 RESID 49 (I): N 120.308 120.308 120.517 -0.209 RESID 49 (I): HA 3.738 3.738 3.813 -0.075 RESID 49 (I): C 179.238 179.238 178.242 0.996 RESID 49 (I): CA 64.592 64.592 65.301 -0.709 RESID 49 (I): CB 37.959 37.959 38.019 -0.060 RESID 49 (I): H 7.667 7.667 8.381 -0.714 RESID 50 (L): N 121.274 121.274 119.955 1.319 RESID 50 (L): HA 4.559 4.559 4.088 0.471 RESID 50 (L): C 179.971 179.971 179.238 0.733 RESID 50 (L): CA 57.794 57.794 57.872 -0.078 RESID 50 (L): CB 40.856 40.856 41.740 -0.884 RESID 50 (L): H 8.474 8.474 7.555 0.919 RESID 51 (K): N 119.972 119.972 119.212 0.760 RESID 51 (K): HA 3.982 3.982 4.087 -0.105 RESID 51 (K): C 179.189 179.189 179.476 -0.287 RESID 51 (K): CA 59.526 59.526 59.434 0.092 RESID 51 (K): CB 32.175 32.175 32.029 0.146 RESID 51 (K): H 8.197 8.197 8.275 -0.078 RESID 52 (A): N 121.059 121.059 121.194 -0.135 RESID 52 (A): HA 4.158 4.158 4.123 0.035 RESID 52 (A): C 178.015 178.015 178.089 -0.074 RESID 52 (A): CA 53.662 53.662 54.222 -0.560 RESID 52 (A): CB 17.903 17.903 18.660 -0.757 RESID 52 (A): H 7.809 7.809 7.849 -0.040 RESID 53 (H): N 115.943 115.943 115.135 0.808 RESID 53 (H): HA 4.373 4.373 4.551 -0.178 RESID 53 (H): C 174.015 174.015 175.052 -1.037 RESID 53 (H): CA 57.409 57.409 56.240 1.169 RESID 53 (H): CB 29.010 29.010 29.662 -0.652 RESID 53 (H): H 7.598 7.598 7.523 0.075 RESID 54 (D): N 119.133 119.133 117.303 1.830 RESID 54 (D): HA 4.442 4.442 4.300 0.142 RESID 54 (D): C 175.609 175.609 176.062 -0.453 RESID 54 (D): CA 54.971 54.971 55.814 -0.843 RESID 54 (D): CB 40.209 40.209 39.112 1.097 RESID 54 (D): H 7.974 7.974 7.984 -0.010 RESID 55 (R): N 118.206 118.206 116.225 1.981 RESID 55 (R): HA 4.324 4.324 4.562 -0.238 RESID 55 (R): C 174.671 174.671 175.292 -0.621 RESID 55 (R): CA 54.785 54.785 54.561 0.224 RESID 55 (R): CB 30.507 30.507 31.045 -0.538 RESID 55 (R): H 7.943 7.943 8.267 -0.324 N HA C CA CB H RESID 3 (D): 0.730 -0.095 0.302 1.094 -0.220 0.724 RESID 4 (K): 0.184 0.240 0.013 -1.664 0.435 0.009 RESID 5 (G): -3.999 ----- -0.265 0.440 ----- -0.161 RESID 6 (Y): -1.854 0.228 0.900 -0.546 -0.123 0.102 RESID 7 (N): -3.136 0.008 0.482 0.698 -0.803 0.661 RESID 8 (G): 2.482 ----- 0.279 1.625 ----- -0.265 RESID 9 (L): -0.584 -0.112 -1.095 0.416 -0.084 -0.454 RESID 10 (A): 0.633 -0.175 1.588 0.478 0.210 -0.015 RESID 11 (E): -0.678 -0.007 -0.365 0.390 -0.392 -0.001 RESID 12 (A): 0.146 0.170 1.777 -0.120 0.071 -0.010 RESID 13 (K): 0.185 -0.355 -1.457 0.592 1.299 0.292 RESID 14 (E): -2.553 0.289 0.535 0.284 -0.086 -0.233 RESID 15 (K): 0.460 -0.179 -0.952 0.503 -0.173 0.499 RESID 16 (A): -2.888 -0.160 -0.306 0.364 -0.068 -0.228 RESID 17 (I): -1.539 2.290 -0.119 1.332 0.110 0.221 RESID 18 (K): -0.884 0.080 -2.000 -0.074 0.190 0.084 RESID 19 (D): 0.514 0.518 0.710 0.340 0.657 0.636 RESID 20 (L): 1.348 0.322 -0.474 -0.027 -0.059 -0.124 RESID 21 (K): 1.071 -0.125 0.505 0.356 -2.749 -0.056 RESID 22 (I): 2.440 -0.206 -0.567 0.605 0.107 1.107 RESID 23 (Y): -0.582 0.003 -0.442 1.275 0.706 -0.509 RESID 24 (G): 1.726 ----- 0.264 1.543 ----- 0.520 RESID 25 (I): -2.389 -0.283 -0.762 1.254 -0.615 -0.749 RESID 26 (G): -3.190 ----- -0.335 0.950 ----- 0.405 RESID 27 (E): -1.123 ----- -0.910 0.070 0.096 -0.266 RESID 28 (H): 0.182 ----- -0.038 0.247 0.328 0.195 RESID 29 (Y): -0.887 -0.253 -0.148 0.002 -0.202 -0.509 RESID 30 (I): -0.185 -0.159 0.419 0.430 -0.137 -0.593 RESID 31 (K): -0.621 -0.209 0.773 0.064 -0.443 0.004 RESID 32 (L): -3.044 -0.149 1.404 0.404 -0.811 -0.204 RESID 33 (I): -0.013 -0.185 0.238 -0.304 -2.015 -0.157 RESID 34 (E): -3.196 -0.281 0.584 0.658 0.515 0.136 RESID 35 (K): -3.852 -0.081 0.918 0.884 0.324 -0.397 RESID 36 (A): -0.045 -0.141 0.667 0.311 -0.142 -0.036 RESID 37 (K): -3.520 -0.019 -0.296 -0.348 1.430 0.232 RESID 38 (Q): -3.321 0.002 -0.956 0.047 -0.256 -0.618 RESID 39 (V): 3.080 ----- 0.361 0.839 -0.291 0.403 RESID 40 (A): -1.545 0.012 0.042 -0.225 -0.400 0.251 RESID 41 (A): -3.772 0.170 0.636 0.169 0.603 -1.280 RESID 42 (V): -0.357 -0.227 -1.566 0.674 -0.314 -0.724 RESID 43 (E): -1.693 -0.164 -0.024 -0.391 -0.570 -0.204 RESID 44 (D): -1.584 -0.086 -0.643 0.026 -0.096 -0.076 RESID 45 (L): -2.240 0.081 -0.291 -0.112 -1.327 -0.261 RESID 46 (K): -1.032 0.034 -1.283 0.135 -0.794 0.191 RESID 47 (D): -1.692 -0.254 0.546 0.463 0.547 -0.146 RESID 48 (E): -0.447 -0.024 1.389 1.264 2.615 0.487 RESID 49 (I): -0.209 -0.075 0.996 -0.709 -0.060 -0.714 RESID 50 (L): 1.319 0.471 0.733 -0.078 -0.884 0.919 RESID 51 (K): 0.760 -0.105 -0.287 0.092 0.146 -0.078 RESID 52 (A): -0.135 0.035 -0.074 -0.560 -0.757 -0.040 RESID 53 (H): 0.808 -0.178 -1.037 1.169 -0.652 0.075 RESID 54 (D): 1.830 0.142 -0.453 -0.843 1.097 -0.010 RESID 55 (R): 1.981 -0.238 -0.621 0.224 -0.538 -0.324 DATA CS_STAT_INFO N RMS: 1.920 ppm Count: 54 Average Difference: 0.647 +/- 1.825 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 56 Average Difference: -0.047 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 0.804 ppm Count: 54 Average Difference: 0.010 +/- 0.812 ppm DATA CS_STAT_INFO CA RMS: 0.696 ppm Count: 54 Average Difference: -0.318 +/- 0.625 ppm DATA CS_STAT_INFO CB RMS: 0.823 ppm Count: 49 Average Difference: 0.093 +/- 0.827 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 54 Average Difference: 0.003 +/- 0.468 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.169 113.169 111.643 1.526 RESID 2 (G): C 173.996 173.996 174.249 -0.253 RESID 2 (G): CA 45.211 45.211 45.389 -0.178 RESID 2 (G): H 8.533 8.533 8.579 -0.046 RESID 3 (D): N 120.717 120.717 118.849 1.868 RESID 3 (D): HA 4.559 4.559 4.667 -0.108 RESID 3 (D): C 176.675 176.675 177.527 -0.852 RESID 3 (D): CA 54.489 54.489 54.637 -0.148 RESID 3 (D): CB 41.197 41.197 40.919 0.278 RESID 3 (D): H 8.412 8.412 8.883 -0.471 RESID 4 (K): N 121.955 121.955 119.585 2.370 RESID 4 (K): HA 4.246 4.246 4.382 -0.136 RESID 4 (K): C 177.301 177.301 176.440 0.861 RESID 4 (K): CA 56.606 56.606 56.052 0.554 RESID 4 (K): CB 32.436 32.436 32.740 -0.305 RESID 4 (K): H 8.490 8.490 8.063 0.427 RESID 5 (G): N 109.376 109.376 107.096 2.280 RESID 5 (G): C 174.045 174.045 174.012 0.033 RESID 5 (G): CA 45.305 45.305 44.849 0.456 RESID 5 (G): H 8.491 8.491 8.094 0.397 RESID 6 (Y): N 120.416 120.416 119.205 1.211 RESID 6 (Y): HA 4.510 4.510 4.415 0.095 RESID 6 (Y): C 175.952 175.952 176.487 -0.535 RESID 6 (Y): CA 58.383 58.383 56.334 2.049 RESID 6 (Y): CB 38.562 38.562 39.164 -0.602 RESID 6 (Y): H 8.134 8.134 8.015 0.119 RESID 7 (N): N 122.415 122.415 123.434 -1.019 RESID 7 (N): HA 4.588 4.588 4.625 -0.037 RESID 7 (N): C 175.521 175.521 177.868 -2.347 RESID 7 (N): CA 53.408 53.408 55.244 -1.836 RESID 7 (N): CB 38.780 38.780 38.248 0.532 RESID 7 (N): H 8.557 8.557 9.014 -0.457 RESID 8 (G): N 109.431 109.431 108.800 0.631 RESID 8 (G): C 175.609 175.609 176.442 -0.833 RESID 8 (G): CA 45.990 45.990 46.948 -0.958 RESID 8 (G): H 8.285 8.285 8.799 -0.514 RESID 9 (L): N 123.596 123.596 123.325 0.271 RESID 9 (L): HA 3.933 3.933 4.087 -0.154 RESID 9 (L): C 177.458 177.458 178.177 -0.719 RESID 9 (L): CA 58.248 58.248 57.486 0.762 RESID 9 (L): CB 41.690 41.690 41.725 -0.035 RESID 9 (L): H 8.136 8.136 7.393 0.743 RESID 10 (A): N 121.310 121.310 121.097 0.213 RESID 10 (A): HA 3.933 3.933 3.931 0.002 RESID 10 (A): C 181.140 181.140 179.906 1.234 RESID 10 (A): CA 55.505 55.505 55.288 0.217 RESID 10 (A): CB 17.791 17.791 18.056 -0.265 RESID 10 (A): H 8.361 8.361 7.690 0.671 RESID 11 (E): N 118.893 118.893 119.195 -0.302 RESID 11 (E): HA 3.992 3.992 4.211 -0.219 RESID 11 (E): C 178.797 178.797 179.054 -0.257 RESID 11 (E): CA 59.892 59.892 59.171 0.721 RESID 11 (E): CB 28.991 28.991 29.707 -0.716 RESID 11 (E): H 8.490 8.490 8.266 0.224 RESID 12 (A): N 122.362 122.362 122.426 -0.064 RESID 12 (A): HA 4.080 4.080 4.067 0.013 RESID 12 (A): C 181.228 181.228 179.621 1.607 RESID 12 (A): CA 55.218 55.218 55.224 -0.006 RESID 12 (A): CB 18.462 18.462 18.263 0.199 RESID 12 (A): H 8.099 8.099 8.185 -0.086 RESID 13 (K): N 118.689 118.689 118.838 -0.149 RESID 13 (K): HA 3.620 3.620 3.983 -0.363 RESID 13 (K): C 177.203 177.203 179.087 -1.884 RESID 13 (K): CA 60.390 60.390 60.005 0.385 RESID 13 (K): CB 33.624 33.624 32.391 1.233 RESID 13 (K): H 8.382 8.382 8.251 0.131 RESID 14 (E): N 117.865 117.865 119.736 -1.871 RESID 14 (E): HA 4.285 4.285 4.047 0.238 RESID 14 (E): C 179.404 179.404 179.185 0.219 RESID 14 (E): CA 60.007 60.007 59.611 0.396 RESID 14 (E): CB 29.418 29.418 29.458 -0.040 RESID 14 (E): H 7.952 7.952 8.045 -0.093 RESID 15 (K): N 119.020 119.020 119.482 -0.462 RESID 15 (K): HA 3.933 3.933 4.088 -0.155 RESID 15 (K): C 177.976 177.976 178.865 -0.889 RESID 15 (K): CA 59.591 59.591 59.607 -0.016 RESID 15 (K): CB 32.275 32.275 32.431 -0.156 RESID 15 (K): H 8.029 8.029 8.060 -0.031 RESID 16 (A): N 120.410 120.410 122.983 -2.573 RESID 16 (A): HA 3.962 3.962 4.189 -0.227 RESID 16 (A): C 179.140 179.140 179.684 -0.544 RESID 16 (A): CA 55.426 55.426 55.010 0.416 RESID 16 (A): CB 18.410 18.410 18.558 -0.148 RESID 16 (A): H 7.904 7.904 8.063 -0.159 RESID 17 (I): N 117.363 117.363 118.876 -1.513 RESID 17 (I): HA 5.850 5.850 3.589 2.261 RESID 17 (I): C 177.604 177.604 177.685 -0.081 RESID 17 (I): CA 66.545 66.545 65.580 0.965 RESID 17 (I): CB 37.843 37.843 37.814 0.029 RESID 17 (I): H 8.500 8.500 8.425 0.075 RESID 18 (K): N 119.838 119.838 120.865 -1.027 RESID 18 (K): HA 3.865 3.865 3.838 0.027 RESID 18 (K): C 176.653 176.653 178.737 -2.084 RESID 18 (K): CA 60.189 60.189 60.340 -0.151 RESID 18 (K): CB 32.260 32.260 32.151 0.109 RESID 18 (K): H 7.833 7.833 8.135 -0.302 RESID 19 (D): N 120.497 120.497 120.118 0.379 RESID 19 (D): HA 4.569 4.569 4.311 0.258 RESID 19 (D): C 179.120 179.120 178.999 0.121 RESID 19 (D): CA 57.108 57.108 57.203 -0.095 RESID 19 (D): CB 40.853 40.853 40.521 0.332 RESID 19 (D): H 8.479 8.479 7.926 0.553 RESID 20 (L): N 121.660 121.660 120.409 1.251 RESID 20 (L): HA 4.148 4.148 4.024 0.124 RESID 20 (L): C 178.377 178.377 179.155 -0.778 RESID 20 (L): CA 58.225 58.225 58.453 -0.228 RESID 20 (L): CB 41.585 41.585 41.751 -0.166 RESID 20 (L): H 8.136 8.136 8.337 -0.201 RESID 21 (K): N 120.182 120.182 118.986 1.196 RESID 21 (K): HA 3.904 3.904 4.082 -0.178 RESID 21 (K): C 179.785 179.785 179.405 0.380 RESID 21 (K): CA 59.557 59.557 59.238 0.319 RESID 21 (K): CB 29.655 29.655 32.413 -2.759 RESID 21 (K): H 8.043 8.043 8.174 -0.131 RESID 22 (I): N 121.523 121.523 119.196 2.327 RESID 22 (I): HA 3.522 3.522 3.706 -0.184 RESID 22 (I): C 177.399 177.399 177.318 0.081 RESID 22 (I): CA 64.863 64.863 64.400 0.463 RESID 22 (I): CB 38.046 38.046 37.980 0.066 RESID 22 (I): H 8.735 8.735 7.668 1.067 RESID 23 (Y): N 117.506 117.506 115.785 1.721 RESID 23 (Y): HA 4.481 4.481 4.515 -0.034 RESID 23 (Y): C 176.020 176.020 175.936 0.084 RESID 23 (Y): CA 58.369 58.369 58.148 0.221 RESID 23 (Y): CB 38.499 38.499 38.623 -0.124 RESID 23 (Y): H 7.291 7.291 7.644 -0.353 RESID 24 (G): N 108.209 108.209 107.122 1.087 RESID 24 (G): C 174.651 174.651 174.730 -0.079 RESID 24 (G): CA 46.409 46.409 44.999 1.410 RESID 24 (G): H 7.910 7.910 7.519 0.391 RESID 25 (I): N 119.897 119.897 121.957 -2.060 RESID 25 (I): HA 3.747 3.747 4.305 -0.558 RESID 25 (I): C 175.864 175.864 176.629 -0.765 RESID 25 (I): CA 60.984 60.984 60.214 0.770 RESID 25 (I): CB 37.120 37.120 37.848 -0.728 RESID 25 (I): H 7.383 7.383 8.240 -0.857 RESID 26 (G): N 111.580 111.580 114.814 -3.234 RESID 26 (G): C 174.847 174.847 175.215 -0.368 RESID 26 (G): CA 45.322 45.322 44.404 0.918 RESID 26 (G): H 8.811 8.811 8.416 0.395 RESID 27 (E): N 120.229 120.229 119.962 0.267 RESID 27 (E): C 177.311 177.311 178.604 -1.293 RESID 27 (E): CA 59.730 59.730 59.337 0.394 RESID 27 (E): CB 29.933 29.933 29.720 0.213 RESID 27 (E): H 8.711 8.711 8.941 -0.230 RESID 28 (H): N 117.558 117.558 118.572 -1.014 RESID 28 (H): C 176.949 176.949 176.458 0.491 RESID 28 (H): CA 59.674 59.674 59.319 0.355 RESID 28 (H): CB 29.838 29.838 29.379 0.459 RESID 28 (H): H 8.870 8.870 8.559 0.311 RESID 29 (Y): N 115.589 115.589 115.492 0.097 RESID 29 (Y): HA 4.090 4.090 4.428 -0.338 RESID 29 (Y): C 177.552 177.552 177.431 0.121 RESID 29 (Y): CA 60.998 60.998 60.270 0.728 RESID 29 (Y): CB 38.683 38.683 39.074 -0.391 RESID 29 (Y): H 7.227 7.227 7.550 -0.323 RESID 30 (I): N 120.353 120.353 121.185 -0.832 RESID 30 (I): HA 3.444 3.444 3.562 -0.118 RESID 30 (I): C 178.211 178.211 177.605 0.606 RESID 30 (I): CA 65.640 65.640 65.690 -0.050 RESID 30 (I): CB 37.553 37.553 37.651 -0.098 RESID 30 (I): H 7.485 7.485 7.789 -0.304 RESID 31 (K): N 117.249 117.249 119.230 -1.981 RESID 31 (K): HA 4.011 4.011 4.059 -0.048 RESID 31 (K): C 178.954 178.954 178.866 0.088 RESID 31 (K): CA 58.893 58.893 59.206 -0.313 RESID 31 (K): CB 31.673 31.673 32.120 -0.447 RESID 31 (K): H 8.064 8.064 8.097 -0.033 RESID 32 (L): N 117.176 117.176 119.740 -2.564 RESID 32 (L): HA 3.894 3.894 3.981 -0.087 RESID 32 (L): C 179.883 179.883 178.505 1.378 RESID 32 (L): CA 57.987 57.987 57.496 0.491 RESID 32 (L): CB 41.255 41.255 41.630 -0.374 RESID 32 (L): H 7.154 7.154 7.463 -0.309 RESID 33 (I): N 118.598 118.598 118.462 0.136 RESID 33 (I): HA 3.571 3.571 3.829 -0.258 RESID 33 (I): C 177.917 177.917 178.738 -0.821 RESID 33 (I): CA 63.579 63.579 62.914 0.665 RESID 33 (I): CB 35.702 35.702 37.231 -1.529 RESID 33 (I): H 7.412 7.412 7.524 -0.112 RESID 34 (E): N 116.574 116.574 120.701 -4.127 RESID 34 (E): HA 3.826 3.826 4.058 -0.232 RESID 34 (E): C 178.661 178.661 178.900 -0.239 RESID 34 (E): CA 59.689 59.689 59.794 -0.104 RESID 34 (E): CB 29.855 29.855 29.355 0.500 RESID 34 (E): H 7.987 7.987 7.907 0.080 RESID 35 (K): N 114.863 114.863 117.706 -2.843 RESID 35 (K): HA 4.207 4.207 4.316 -0.109 RESID 35 (K): C 176.861 176.861 175.858 1.003 RESID 35 (K): CA 56.328 56.328 55.460 0.868 RESID 35 (K): CB 33.007 33.007 32.743 0.264 RESID 35 (K): H 7.361 7.361 7.746 -0.385 RESID 36 (A): N 124.407 124.407 124.159 0.248 RESID 36 (A): HA 4.129 4.129 4.303 -0.174 RESID 36 (A): C 178.279 178.279 177.289 0.990 RESID 36 (A): CA 53.257 53.257 52.790 0.467 RESID 36 (A): CB 19.581 19.581 19.745 -0.164 RESID 36 (A): H 7.365 7.365 7.399 -0.034 RESID 37 (K): N 116.217 116.217 117.908 -1.691 RESID 37 (K): HA 4.383 4.383 4.356 0.027 RESID 37 (K): C 176.167 176.167 175.616 0.551 RESID 37 (K): CA 56.602 56.602 57.091 -0.489 RESID 37 (K): CB 34.883 34.883 33.644 1.240 RESID 37 (K): H 8.908 8.908 8.646 0.262 RESID 38 (Q): N 113.293 113.293 114.712 -1.419 RESID 38 (Q): HA 4.813 4.813 4.783 0.030 RESID 38 (Q): C 176.138 176.138 175.705 0.433 RESID 38 (Q): CA 54.117 54.117 54.381 -0.264 RESID 38 (Q): CB 32.222 32.222 31.871 0.351 RESID 38 (Q): H 7.033 7.033 7.569 -0.536 RESID 39 (V): N 125.474 125.474 121.289 4.185 RESID 39 (V): C 177.751 177.751 177.777 -0.026 RESID 39 (V): CA 67.737 67.737 66.719 1.018 RESID 39 (V): CB 31.438 31.438 31.684 -0.246 RESID 39 (V): H 9.250 9.250 9.078 0.172 RESID 40 (A): N 120.717 120.717 122.466 -1.749 RESID 40 (A): HA 4.041 4.041 4.067 -0.026 RESID 40 (A): C 179.081 179.081 179.365 -0.284 RESID 40 (A): CA 55.059 55.059 55.218 -0.159 RESID 40 (A): CB 17.735 17.735 17.898 -0.163 RESID 40 (A): H 8.903 8.903 8.443 0.460 RESID 41 (A): N 116.698 116.698 121.277 -4.579 RESID 41 (A): HA 4.236 4.236 4.031 0.205 RESID 41 (A): C 180.294 180.294 179.737 0.557 RESID 41 (A): CA 54.688 54.688 54.641 0.047 RESID 41 (A): CB 18.724 18.724 18.156 0.568 RESID 41 (A): H 6.701 6.701 7.436 -0.735 RESID 42 (V): N 119.051 119.051 119.003 0.048 RESID 42 (V): HA 3.278 3.278 3.478 -0.200 RESID 42 (V): C 176.812 176.812 178.401 -1.589 RESID 42 (V): CA 67.641 67.641 67.129 0.512 RESID 42 (V): CB 31.399 31.399 31.643 -0.244 RESID 42 (V): H 7.552 7.552 7.994 -0.442 RESID 43 (E): N 117.715 117.715 119.602 -1.887 RESID 43 (E): HA 3.855 3.855 4.027 -0.172 RESID 43 (E): C 178.973 178.973 178.917 0.056 RESID 43 (E): CA 59.393 59.393 59.913 -0.520 RESID 43 (E): CB 28.811 28.811 29.518 -0.707 RESID 43 (E): H 7.804 7.804 8.193 -0.389 RESID 44 (D): N 119.175 119.175 120.629 -1.454 RESID 44 (D): HA 4.363 4.363 4.470 -0.107 RESID 44 (D): C 178.211 178.211 178.955 -0.744 RESID 44 (D): CA 57.308 57.308 57.180 0.128 RESID 44 (D): CB 40.504 40.504 40.581 -0.077 RESID 44 (D): H 8.169 8.169 8.131 0.038 RESID 45 (L): N 117.848 117.848 120.728 -2.880 RESID 45 (L): HA 4.119 4.119 4.053 0.066 RESID 45 (L): C 178.416 178.416 179.184 -0.768 RESID 45 (L): CA 57.294 57.294 57.667 -0.374 RESID 45 (L): CB 40.474 40.474 41.896 -1.422 RESID 45 (L): H 8.119 8.119 8.549 -0.430 RESID 46 (K): N 119.462 119.462 120.010 -0.548 RESID 46 (K): HA 3.972 3.972 3.943 0.029 RESID 46 (K): C 177.653 177.653 178.731 -1.078 RESID 46 (K): CA 60.276 60.276 59.794 0.482 RESID 46 (K): CB 31.450 31.450 31.976 -0.526 RESID 46 (K): H 8.483 8.483 7.958 0.525 RESID 47 (D): N 117.470 117.470 119.443 -1.973 RESID 47 (D): HA 4.344 4.344 4.535 -0.191 RESID 47 (D): C 179.384 179.384 178.488 0.896 RESID 47 (D): CA 57.687 57.687 57.498 0.189 RESID 47 (D): CB 40.809 40.809 40.464 0.345 RESID 47 (D): H 7.846 7.846 8.044 -0.198 RESID 48 (E): N 119.662 119.662 120.844 -1.182 RESID 48 (E): HA 4.011 4.011 3.995 0.016 RESID 48 (E): C 180.724 180.724 179.106 1.618 RESID 48 (E): CA 60.091 60.091 59.316 0.775 RESID 48 (E): CB 31.991 31.991 29.692 2.299 RESID 48 (E): H 8.327 8.327 7.892 0.435 RESID 49 (I): N 120.308 120.308 119.846 0.462 RESID 49 (I): HA 3.738 3.738 3.501 0.237 RESID 49 (I): C 179.238 179.238 178.026 1.212 RESID 49 (I): CA 64.592 64.592 65.502 -0.910 RESID 49 (I): CB 37.959 37.959 38.032 -0.073 RESID 49 (I): H 7.667 7.667 8.304 -0.637 RESID 50 (L): N 121.274 121.274 119.267 2.007 RESID 50 (L): HA 4.559 4.559 3.873 0.686 RESID 50 (L): C 179.971 179.971 178.946 1.025 RESID 50 (L): CA 57.794 57.794 58.001 -0.207 RESID 50 (L): CB 40.856 40.856 41.636 -0.780 RESID 50 (L): H 8.474 8.474 7.802 0.672 RESID 51 (K): N 119.972 119.972 118.650 1.322 RESID 51 (K): HA 3.982 3.982 3.970 0.012 RESID 51 (K): C 179.189 179.189 179.441 -0.252 RESID 51 (K): CA 59.526 59.526 59.340 0.186 RESID 51 (K): CB 32.175 32.175 31.857 0.318 RESID 51 (K): H 8.197 8.197 8.358 -0.161 RESID 52 (A): N 121.059 121.059 122.132 -1.073 RESID 52 (A): HA 4.158 4.158 4.012 0.146 RESID 52 (A): C 178.015 178.015 177.975 0.040 RESID 52 (A): CA 53.662 53.662 54.402 -0.740 RESID 52 (A): CB 17.903 17.903 18.341 -0.438 RESID 52 (A): H 7.809 7.809 7.868 -0.059 RESID 53 (H): N 115.943 115.943 113.604 2.339 RESID 53 (H): HA 4.373 4.373 4.774 -0.401 RESID 53 (H): C 174.015 174.015 173.665 0.350 RESID 53 (H): CA 57.409 57.409 55.526 1.883 RESID 53 (H): CB 29.010 29.010 30.453 -1.443 RESID 53 (H): H 7.598 7.598 7.397 0.201 RESID 54 (D): N 119.133 119.133 118.170 0.963 RESID 54 (D): HA 4.442 4.442 4.372 0.070 RESID 54 (D): C 175.609 175.609 176.562 -0.953 RESID 54 (D): CA 54.971 54.971 55.815 -0.844 RESID 54 (D): CB 40.209 40.209 39.704 0.505 RESID 54 (D): H 7.974 7.974 7.715 0.259 RESID 55 (R): N 118.206 118.206 116.916 1.290 RESID 55 (R): HA 4.324 4.324 4.440 -0.116 RESID 55 (R): C 174.671 174.671 175.765 -1.094 RESID 55 (R): CA 54.785 54.785 54.334 0.451 RESID 55 (R): CB 30.507 30.507 29.862 0.645 RESID 55 (R): H 7.943 7.943 8.282 -0.339 N HA C CA CB H RESID 3 (D): 1.868 -0.108 -0.852 -0.148 0.278 -0.471 RESID 4 (K): 2.370 -0.136 0.861 0.554 -0.305 0.427 RESID 5 (G): 2.280 ----- 0.033 0.456 ----- 0.397 RESID 6 (Y): 1.211 0.095 -0.535 2.049 -0.602 0.119 RESID 7 (N): -1.019 -0.037 -2.347 -1.836 0.532 -0.457 RESID 8 (G): 0.631 ----- -0.833 -0.958 ----- -0.514 RESID 9 (L): 0.271 -0.154 -0.719 0.762 -0.035 0.743 RESID 10 (A): 0.213 0.002 1.234 0.217 -0.265 0.671 RESID 11 (E): -0.302 -0.219 -0.257 0.721 -0.716 0.224 RESID 12 (A): -0.064 0.013 1.607 -0.006 0.199 -0.086 RESID 13 (K): -0.149 -0.363 -1.884 0.385 1.233 0.131 RESID 14 (E): -1.871 0.238 0.219 0.396 -0.040 -0.093 RESID 15 (K): -0.462 -0.155 -0.889 -0.016 -0.156 -0.031 RESID 16 (A): -2.573 -0.227 -0.544 0.416 -0.148 -0.159 RESID 17 (I): -1.513 2.261 -0.081 0.965 0.029 0.075 RESID 18 (K): -1.027 0.027 -2.084 -0.151 0.109 -0.302 RESID 19 (D): 0.379 0.258 0.121 -0.095 0.332 0.553 RESID 20 (L): 1.251 0.124 -0.778 -0.228 -0.166 -0.201 RESID 21 (K): 1.196 -0.178 0.380 0.319 -2.759 -0.131 RESID 22 (I): 2.327 -0.184 0.081 0.463 0.066 1.067 RESID 23 (Y): 1.721 -0.034 0.084 0.221 -0.124 -0.353 RESID 24 (G): 1.087 ----- -0.079 1.410 ----- 0.391 RESID 25 (I): -2.060 -0.558 -0.765 0.770 -0.728 -0.857 RESID 26 (G): -3.234 ----- -0.368 0.918 ----- 0.395 RESID 27 (E): 0.267 ----- -1.293 0.394 0.213 -0.230 RESID 28 (H): -1.014 ----- 0.491 0.355 0.459 0.311 RESID 29 (Y): 0.097 -0.338 0.121 0.728 -0.391 -0.323 RESID 30 (I): -0.832 -0.118 0.606 -0.050 -0.098 -0.304 RESID 31 (K): -1.981 -0.048 0.088 -0.313 -0.447 -0.033 RESID 32 (L): -2.564 -0.087 1.378 0.491 -0.374 -0.309 RESID 33 (I): 0.136 -0.258 -0.821 0.665 -1.529 -0.112 RESID 34 (E): -4.127 -0.232 -0.239 -0.104 0.500 0.080 RESID 35 (K): -2.843 -0.109 1.003 0.868 0.264 -0.385 RESID 36 (A): 0.248 -0.174 0.990 0.467 -0.164 -0.034 RESID 37 (K): -1.691 0.027 0.551 -0.489 1.240 0.262 RESID 38 (Q): -1.419 0.030 0.433 -0.264 0.351 -0.536 RESID 39 (V): 4.185 ----- -0.026 1.018 -0.246 0.172 RESID 40 (A): -1.749 -0.026 -0.284 -0.159 -0.163 0.460 RESID 41 (A): -4.579 0.205 0.557 0.047 0.568 -0.735 RESID 42 (V): 0.048 -0.200 -1.589 0.512 -0.244 -0.442 RESID 43 (E): -1.887 -0.172 0.056 -0.520 -0.707 -0.389 RESID 44 (D): -1.454 -0.107 -0.744 0.128 -0.077 0.038 RESID 45 (L): -2.880 0.066 -0.768 -0.374 -1.422 -0.430 RESID 46 (K): -0.548 0.029 -1.078 0.482 -0.526 0.525 RESID 47 (D): -1.973 -0.191 0.896 0.189 0.345 -0.198 RESID 48 (E): -1.182 0.016 1.618 0.775 2.299 0.435 RESID 49 (I): 0.462 0.237 1.212 -0.910 -0.073 -0.637 RESID 50 (L): 2.007 0.686 1.025 -0.207 -0.780 0.672 RESID 51 (K): 1.322 0.012 -0.252 0.186 0.318 -0.161 RESID 52 (A): -1.073 0.146 0.040 -0.740 -0.438 -0.059 RESID 53 (H): 2.339 -0.401 0.350 1.883 -1.443 0.201 RESID 54 (D): 0.963 0.070 -0.953 -0.844 0.505 0.259 RESID 55 (R): 1.290 -0.116 -1.094 0.451 0.645 -0.339 DATA CS_STAT_INFO N RMS: 1.823 ppm Count: 54 Average Difference: 0.303 +/- 1.815 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 56 Average Difference: -0.025 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 0.904 ppm Count: 54 Average Difference: 0.118 +/- 0.905 ppm DATA CS_STAT_INFO CA RMS: 0.706 ppm Count: 54 Average Difference: -0.223 +/- 0.676 ppm DATA CS_STAT_INFO CB RMS: 0.766 ppm Count: 49 Average Difference: 0.095 +/- 0.768 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 54 Average Difference: 0.014 +/- 0.408 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.169 113.169 111.465 1.704 RESID 2 (G): C 173.996 173.996 174.748 -0.752 RESID 2 (G): CA 45.211 45.211 44.791 0.420 RESID 2 (G): H 8.533 8.533 8.295 0.238 RESID 3 (D): N 120.717 120.717 122.876 -2.159 RESID 3 (D): HA 4.559 4.559 4.588 -0.029 RESID 3 (D): C 176.675 176.675 176.414 0.261 RESID 3 (D): CA 54.489 54.489 53.913 0.576 RESID 3 (D): CB 41.197 41.197 42.380 -1.183 RESID 3 (D): H 8.412 8.412 8.814 -0.402 RESID 4 (K): N 121.955 121.955 121.709 0.246 RESID 4 (K): HA 4.246 4.246 4.000 0.246 RESID 4 (K): C 177.301 177.301 177.283 0.018 RESID 4 (K): CA 56.606 56.606 57.222 -0.617 RESID 4 (K): CB 32.436 32.436 32.905 -0.469 RESID 4 (K): H 8.490 8.490 8.298 0.192 RESID 5 (G): N 109.376 109.376 112.663 -3.287 RESID 5 (G): C 174.045 174.045 173.699 0.346 RESID 5 (G): CA 45.305 45.305 44.693 0.612 RESID 5 (G): H 8.491 8.491 8.569 -0.078 RESID 6 (Y): N 120.416 120.416 120.030 0.386 RESID 6 (Y): HA 4.510 4.510 4.488 0.022 RESID 6 (Y): C 175.952 175.952 176.173 -0.221 RESID 6 (Y): CA 58.383 58.383 58.590 -0.207 RESID 6 (Y): CB 38.562 38.562 39.402 -0.840 RESID 6 (Y): H 8.134 8.134 8.441 -0.307 RESID 7 (N): N 122.415 122.415 118.271 4.144 RESID 7 (N): HA 4.588 4.588 4.613 -0.025 RESID 7 (N): C 175.521 175.521 176.063 -0.542 RESID 7 (N): CA 53.408 53.408 54.551 -1.143 RESID 7 (N): CB 38.780 38.780 38.794 -0.014 RESID 7 (N): H 8.557 8.557 8.881 -0.324 RESID 8 (G): N 109.431 109.431 107.613 1.818 RESID 8 (G): C 175.609 175.609 174.993 0.616 RESID 8 (G): CA 45.990 45.990 44.341 1.649 RESID 8 (G): H 8.285 8.285 7.957 0.328 RESID 9 (L): N 123.596 123.596 126.872 -3.276 RESID 9 (L): HA 3.933 3.933 4.053 -0.120 RESID 9 (L): C 177.458 177.458 178.481 -1.023 RESID 9 (L): CA 58.248 58.248 57.721 0.527 RESID 9 (L): CB 41.690 41.690 42.071 -0.381 RESID 9 (L): H 8.136 8.136 8.639 -0.503 RESID 10 (A): N 121.310 121.310 120.866 0.444 RESID 10 (A): HA 3.933 3.933 4.099 -0.166 RESID 10 (A): C 181.140 181.140 179.645 1.495 RESID 10 (A): CA 55.505 55.505 55.236 0.269 RESID 10 (A): CB 17.791 17.791 17.569 0.222 RESID 10 (A): H 8.361 8.361 8.413 -0.052 RESID 11 (E): N 118.893 118.893 119.270 -0.377 RESID 11 (E): HA 3.992 3.992 4.004 -0.012 RESID 11 (E): C 178.797 178.797 179.262 -0.465 RESID 11 (E): CA 59.892 59.892 59.450 0.441 RESID 11 (E): CB 28.991 28.991 29.338 -0.347 RESID 11 (E): H 8.490 8.490 8.653 -0.164 RESID 12 (A): N 122.362 122.362 122.889 -0.527 RESID 12 (A): HA 4.080 4.080 4.192 -0.112 RESID 12 (A): C 181.228 181.228 179.575 1.653 RESID 12 (A): CA 55.218 55.218 55.408 -0.190 RESID 12 (A): CB 18.462 18.462 18.415 0.047 RESID 12 (A): H 8.099 8.099 8.284 -0.185 RESID 13 (K): N 118.689 118.689 118.636 0.053 RESID 13 (K): HA 3.620 3.620 3.997 -0.377 RESID 13 (K): C 177.203 177.203 179.193 -1.990 RESID 13 (K): CA 60.390 60.390 60.190 0.200 RESID 13 (K): CB 33.624 33.624 32.495 1.129 RESID 13 (K): H 8.382 8.382 8.345 0.037 RESID 14 (E): N 117.865 117.865 119.617 -1.752 RESID 14 (E): HA 4.285 4.285 4.035 0.250 RESID 14 (E): C 179.404 179.404 178.968 0.436 RESID 14 (E): CA 60.007 60.007 59.527 0.480 RESID 14 (E): CB 29.418 29.418 29.581 -0.163 RESID 14 (E): H 7.952 7.952 8.269 -0.317 RESID 15 (K): N 119.020 119.020 120.114 -1.094 RESID 15 (K): HA 3.933 3.933 4.131 -0.198 RESID 15 (K): C 177.976 177.976 178.468 -0.492 RESID 15 (K): CA 59.591 59.591 58.992 0.598 RESID 15 (K): CB 32.275 32.275 32.158 0.117 RESID 15 (K): H 8.029 8.029 8.147 -0.118 RESID 16 (A): N 120.410 120.410 121.888 -1.478 RESID 16 (A): HA 3.962 3.962 4.149 -0.187 RESID 16 (A): C 179.140 179.140 179.974 -0.834 RESID 16 (A): CA 55.426 55.426 55.018 0.408 RESID 16 (A): CB 18.410 18.410 18.340 0.070 RESID 16 (A): H 7.904 7.904 7.950 -0.046 RESID 17 (I): N 117.363 117.363 118.510 -1.147 RESID 17 (I): HA 5.850 5.850 3.589 2.261 RESID 17 (I): C 177.604 177.604 178.180 -0.576 RESID 17 (I): CA 66.545 66.545 65.301 1.244 RESID 17 (I): CB 37.843 37.843 37.821 0.022 RESID 17 (I): H 8.500 8.500 7.938 0.562 RESID 18 (K): N 119.838 119.838 119.981 -0.143 RESID 18 (K): HA 3.865 3.865 3.939 -0.074 RESID 18 (K): C 176.653 176.653 179.261 -2.608 RESID 18 (K): CA 60.189 60.189 59.955 0.234 RESID 18 (K): CB 32.260 32.260 32.140 0.120 RESID 18 (K): H 7.833 7.833 8.107 -0.274 RESID 19 (D): N 120.497 120.497 120.281 0.216 RESID 19 (D): HA 4.569 4.569 4.480 0.089 RESID 19 (D): C 179.120 179.120 178.742 0.378 RESID 19 (D): CA 57.108 57.108 56.845 0.263 RESID 19 (D): CB 40.853 40.853 40.647 0.206 RESID 19 (D): H 8.479 8.479 7.891 0.588 RESID 20 (L): N 121.660 121.660 120.394 1.266 RESID 20 (L): HA 4.148 4.148 4.080 0.068 RESID 20 (L): C 178.377 178.377 178.843 -0.466 RESID 20 (L): CA 58.225 58.225 58.045 0.180 RESID 20 (L): CB 41.585 41.585 41.687 -0.102 RESID 20 (L): H 8.136 8.136 8.291 -0.155 RESID 21 (K): N 120.182 120.182 118.945 1.237 RESID 21 (K): HA 3.904 3.904 4.080 -0.176 RESID 21 (K): C 179.785 179.785 179.601 0.184 RESID 21 (K): CA 59.557 59.557 59.304 0.253 RESID 21 (K): CB 29.655 29.655 32.159 -2.504 RESID 21 (K): H 8.043 8.043 8.097 -0.054 RESID 22 (I): N 121.523 121.523 119.845 1.678 RESID 22 (I): HA 3.522 3.522 3.691 -0.169 RESID 22 (I): C 177.399 177.399 177.052 0.347 RESID 22 (I): CA 64.863 64.863 63.859 1.004 RESID 22 (I): CB 38.046 38.046 37.737 0.309 RESID 22 (I): H 8.735 8.735 7.369 1.366 RESID 23 (Y): N 117.506 117.506 116.407 1.099 RESID 23 (Y): HA 4.481 4.481 4.485 -0.004 RESID 23 (Y): C 176.020 176.020 175.979 0.041 RESID 23 (Y): CA 58.369 58.369 58.118 0.251 RESID 23 (Y): CB 38.499 38.499 38.343 0.156 RESID 23 (Y): H 7.291 7.291 7.401 -0.110 RESID 24 (G): N 108.209 108.209 108.255 -0.046 RESID 24 (G): C 174.651 174.651 175.067 -0.416 RESID 24 (G): CA 46.409 46.409 45.295 1.114 RESID 24 (G): H 7.910 7.910 7.377 0.533 RESID 25 (I): N 119.897 119.897 120.796 -0.899 RESID 25 (I): HA 3.747 3.747 3.810 -0.063 RESID 25 (I): C 175.864 175.864 176.812 -0.948 RESID 25 (I): CA 60.984 60.984 60.416 0.568 RESID 25 (I): CB 37.120 37.120 37.343 -0.223 RESID 25 (I): H 7.383 7.383 7.798 -0.415 RESID 26 (G): N 111.580 111.580 115.011 -3.431 RESID 26 (G): C 174.847 174.847 175.224 -0.377 RESID 26 (G): CA 45.322 45.322 44.420 0.902 RESID 26 (G): H 8.811 8.811 8.259 0.552 RESID 27 (E): N 120.229 120.229 121.443 -1.214 RESID 27 (E): C 177.311 177.311 178.739 -1.428 RESID 27 (E): CA 59.730 59.730 59.701 0.029 RESID 27 (E): CB 29.933 29.933 29.750 0.183 RESID 27 (E): H 8.711 8.711 9.020 -0.309 RESID 28 (H): N 117.558 117.558 118.820 -1.262 RESID 28 (H): C 176.949 176.949 177.081 -0.132 RESID 28 (H): CA 59.674 59.674 59.677 -0.003 RESID 28 (H): CB 29.838 29.838 29.484 0.354 RESID 28 (H): H 8.870 8.870 8.644 0.226 RESID 29 (Y): N 115.589 115.589 116.563 -0.974 RESID 29 (Y): HA 4.090 4.090 4.369 -0.279 RESID 29 (Y): C 177.552 177.552 177.883 -0.331 RESID 29 (Y): CA 60.998 60.998 60.770 0.229 RESID 29 (Y): CB 38.683 38.683 38.731 -0.048 RESID 29 (Y): H 7.227 7.227 7.677 -0.450 RESID 30 (I): N 120.353 120.353 121.204 -0.851 RESID 30 (I): HA 3.444 3.444 3.583 -0.139 RESID 30 (I): C 178.211 178.211 177.634 0.577 RESID 30 (I): CA 65.640 65.640 65.631 0.009 RESID 30 (I): CB 37.553 37.553 37.723 -0.170 RESID 30 (I): H 7.485 7.485 8.133 -0.648 RESID 31 (K): N 117.249 117.249 119.693 -2.444 RESID 31 (K): HA 4.011 4.011 4.199 -0.188 RESID 31 (K): C 178.954 178.954 178.973 -0.019 RESID 31 (K): CA 58.893 58.893 59.291 -0.398 RESID 31 (K): CB 31.673 31.673 32.142 -0.469 RESID 31 (K): H 8.064 8.064 8.122 -0.058 RESID 32 (L): N 117.176 117.176 119.838 -2.662 RESID 32 (L): HA 3.894 3.894 3.959 -0.065 RESID 32 (L): C 179.883 179.883 178.756 1.127 RESID 32 (L): CA 57.987 57.987 57.662 0.325 RESID 32 (L): CB 41.255 41.255 41.461 -0.206 RESID 32 (L): H 7.154 7.154 7.251 -0.097 RESID 33 (I): N 118.598 118.598 117.209 1.389 RESID 33 (I): HA 3.571 3.571 3.827 -0.256 RESID 33 (I): C 177.917 177.917 178.466 -0.549 RESID 33 (I): CA 63.579 63.579 62.889 0.690 RESID 33 (I): CB 35.702 35.702 37.157 -1.455 RESID 33 (I): H 7.412 7.412 7.543 -0.131 RESID 34 (E): N 116.574 116.574 120.087 -3.513 RESID 34 (E): HA 3.826 3.826 4.002 -0.176 RESID 34 (E): C 178.661 178.661 178.457 0.204 RESID 34 (E): CA 59.689 59.689 59.668 0.021 RESID 34 (E): CB 29.855 29.855 29.251 0.604 RESID 34 (E): H 7.987 7.987 7.846 0.141 RESID 35 (K): N 114.863 114.863 117.774 -2.911 RESID 35 (K): HA 4.207 4.207 4.309 -0.102 RESID 35 (K): C 176.861 176.861 175.917 0.944 RESID 35 (K): CA 56.328 56.328 55.489 0.840 RESID 35 (K): CB 33.007 33.007 32.694 0.313 RESID 35 (K): H 7.361 7.361 7.564 -0.203 RESID 36 (A): N 124.407 124.407 124.670 -0.263 RESID 36 (A): HA 4.129 4.129 4.229 -0.100 RESID 36 (A): C 178.279 178.279 177.158 1.121 RESID 36 (A): CA 53.257 53.257 53.088 0.169 RESID 36 (A): CB 19.581 19.581 19.738 -0.157 RESID 36 (A): H 7.365 7.365 7.666 -0.301 RESID 37 (K): N 116.217 116.217 120.758 -4.541 RESID 37 (K): HA 4.383 4.383 4.366 0.017 RESID 37 (K): C 176.167 176.167 176.008 0.159 RESID 37 (K): CA 56.602 56.602 56.588 0.014 RESID 37 (K): CB 34.883 34.883 33.439 1.444 RESID 37 (K): H 8.908 8.908 8.698 0.210 RESID 38 (Q): N 113.293 113.293 117.794 -4.501 RESID 38 (Q): HA 4.813 4.813 4.509 0.304 RESID 38 (Q): C 176.138 176.138 176.468 -0.330 RESID 38 (Q): CA 54.117 54.117 54.326 -0.209 RESID 38 (Q): CB 32.222 32.222 32.158 0.064 RESID 38 (Q): H 7.033 7.033 7.843 -0.810 RESID 39 (V): N 125.474 125.474 123.939 1.535 RESID 39 (V): C 177.751 177.751 177.577 0.174 RESID 39 (V): CA 67.737 67.737 66.364 1.373 RESID 39 (V): CB 31.438 31.438 31.782 -0.344 RESID 39 (V): H 9.250 9.250 8.879 0.371 RESID 40 (A): N 120.717 120.717 122.235 -1.518 RESID 40 (A): HA 4.041 4.041 4.063 -0.022 RESID 40 (A): C 179.081 179.081 179.233 -0.152 RESID 40 (A): CA 55.059 55.059 55.054 0.005 RESID 40 (A): CB 17.735 17.735 18.155 -0.420 RESID 40 (A): H 8.903 8.903 8.212 0.691 RESID 41 (A): N 116.698 116.698 120.722 -4.024 RESID 41 (A): HA 4.236 4.236 4.030 0.206 RESID 41 (A): C 180.294 180.294 179.650 0.644 RESID 41 (A): CA 54.688 54.688 54.549 0.139 RESID 41 (A): CB 18.724 18.724 18.132 0.592 RESID 41 (A): H 6.701 6.701 7.905 -1.204 RESID 42 (V): N 119.051 119.051 118.825 0.226 RESID 42 (V): HA 3.278 3.278 3.492 -0.214 RESID 42 (V): C 176.812 176.812 178.251 -1.439 RESID 42 (V): CA 67.641 67.641 67.097 0.544 RESID 42 (V): CB 31.399 31.399 31.643 -0.244 RESID 42 (V): H 7.552 7.552 8.040 -0.488 RESID 43 (E): N 117.715 117.715 118.726 -1.011 RESID 43 (E): HA 3.855 3.855 4.065 -0.210 RESID 43 (E): C 178.973 178.973 178.940 0.033 RESID 43 (E): CA 59.393 59.393 59.407 -0.014 RESID 43 (E): CB 28.811 28.811 29.411 -0.600 RESID 43 (E): H 7.804 7.804 7.835 -0.031 RESID 44 (D): N 119.175 119.175 120.222 -1.047 RESID 44 (D): HA 4.363 4.363 4.497 -0.134 RESID 44 (D): C 178.211 178.211 178.594 -0.383 RESID 44 (D): CA 57.308 57.308 56.808 0.500 RESID 44 (D): CB 40.504 40.504 40.705 -0.201 RESID 44 (D): H 8.169 8.169 8.100 0.069 RESID 45 (L): N 117.848 117.848 120.160 -2.312 RESID 45 (L): HA 4.119 4.119 4.085 0.034 RESID 45 (L): C 178.416 178.416 178.699 -0.283 RESID 45 (L): CA 57.294 57.294 57.822 -0.528 RESID 45 (L): CB 40.474 40.474 41.980 -1.506 RESID 45 (L): H 8.119 8.119 8.222 -0.103 RESID 46 (K): N 119.462 119.462 118.327 1.135 RESID 46 (K): HA 3.972 3.972 3.959 0.013 RESID 46 (K): C 177.653 177.653 178.549 -0.896 RESID 46 (K): CA 60.276 60.276 59.837 0.439 RESID 46 (K): CB 31.450 31.450 31.695 -0.245 RESID 46 (K): H 8.483 8.483 8.168 0.315 RESID 47 (D): N 117.470 117.470 120.854 -3.384 RESID 47 (D): HA 4.344 4.344 4.595 -0.251 RESID 47 (D): C 179.384 179.384 178.713 0.671 RESID 47 (D): CA 57.687 57.687 57.168 0.519 RESID 47 (D): CB 40.809 40.809 40.334 0.474 RESID 47 (D): H 7.846 7.846 7.784 0.062 RESID 48 (E): N 119.662 119.662 120.512 -0.850 RESID 48 (E): HA 4.011 4.011 4.096 -0.085 RESID 48 (E): C 180.724 180.724 179.408 1.316 RESID 48 (E): CA 60.091 60.091 59.091 1.000 RESID 48 (E): CB 31.991 31.991 29.805 2.186 RESID 48 (E): H 8.327 8.327 7.561 0.766 RESID 49 (I): N 120.308 120.308 121.166 -0.858 RESID 49 (I): HA 3.738 3.738 3.689 0.049 RESID 49 (I): C 179.238 179.238 177.783 1.455 RESID 49 (I): CA 64.592 64.592 65.921 -1.329 RESID 49 (I): CB 37.959 37.959 38.201 -0.242 RESID 49 (I): H 7.667 7.667 8.632 -0.965 RESID 50 (L): N 121.274 121.274 119.288 1.986 RESID 50 (L): HA 4.559 4.559 3.898 0.661 RESID 50 (L): C 179.971 179.971 178.761 1.210 RESID 50 (L): CA 57.794 57.794 57.738 0.056 RESID 50 (L): CB 40.856 40.856 41.393 -0.537 RESID 50 (L): H 8.474 8.474 8.068 0.406 RESID 51 (K): N 119.972 119.972 120.235 -0.263 RESID 51 (K): HA 3.982 3.982 3.945 0.037 RESID 51 (K): C 179.189 179.189 179.355 -0.166 RESID 51 (K): CA 59.526 59.526 59.537 -0.011 RESID 51 (K): CB 32.175 32.175 32.224 -0.049 RESID 51 (K): H 8.197 8.197 8.248 -0.051 RESID 52 (A): N 121.059 121.059 121.456 -0.397 RESID 52 (A): HA 4.158 4.158 4.041 0.117 RESID 52 (A): C 178.015 178.015 178.854 -0.839 RESID 52 (A): CA 53.662 53.662 54.367 -0.705 RESID 52 (A): CB 17.903 17.903 18.421 -0.518 RESID 52 (A): H 7.809 7.809 7.897 -0.088 RESID 53 (H): N 115.943 115.943 114.003 1.940 RESID 53 (H): HA 4.373 4.373 4.607 -0.234 RESID 53 (H): C 174.015 174.015 174.817 -0.802 RESID 53 (H): CA 57.409 57.409 56.454 0.955 RESID 53 (H): CB 29.010 29.010 30.330 -1.320 RESID 53 (H): H 7.598 7.598 7.476 0.122 RESID 54 (D): N 119.133 119.133 117.459 1.674 RESID 54 (D): HA 4.442 4.442 4.321 0.121 RESID 54 (D): C 175.609 175.609 176.058 -0.449 RESID 54 (D): CA 54.971 54.971 55.730 -0.759 RESID 54 (D): CB 40.209 40.209 39.346 0.863 RESID 54 (D): H 7.974 7.974 7.912 0.062 RESID 55 (R): N 118.206 118.206 116.581 1.625 RESID 55 (R): HA 4.324 4.324 4.569 -0.245 RESID 55 (R): C 174.671 174.671 175.251 -0.580 RESID 55 (R): CA 54.785 54.785 54.477 0.308 RESID 55 (R): CB 30.507 30.507 30.756 -0.249 RESID 55 (R): H 7.943 7.943 8.194 -0.251 N HA C CA CB H RESID 3 (D): -2.159 -0.029 0.261 0.576 -1.183 -0.402 RESID 4 (K): 0.246 0.246 0.018 -0.617 -0.469 0.192 RESID 5 (G): -3.287 ----- 0.346 0.612 ----- -0.078 RESID 6 (Y): 0.386 0.022 -0.221 -0.207 -0.840 -0.307 RESID 7 (N): 4.144 -0.025 -0.542 -1.143 -0.014 -0.324 RESID 8 (G): 1.818 ----- 0.616 1.649 ----- 0.328 RESID 9 (L): -3.276 -0.120 -1.023 0.527 -0.381 -0.503 RESID 10 (A): 0.444 -0.166 1.495 0.269 0.222 -0.052 RESID 11 (E): -0.377 -0.012 -0.465 0.441 -0.347 -0.164 RESID 12 (A): -0.527 -0.112 1.653 -0.190 0.047 -0.185 RESID 13 (K): 0.053 -0.377 -1.990 0.200 1.129 0.037 RESID 14 (E): -1.752 0.250 0.436 0.480 -0.163 -0.317 RESID 15 (K): -1.094 -0.198 -0.492 0.598 0.117 -0.118 RESID 16 (A): -1.478 -0.187 -0.834 0.408 0.070 -0.046 RESID 17 (I): -1.147 2.261 -0.576 1.244 0.022 0.562 RESID 18 (K): -0.143 -0.074 -2.608 0.234 0.120 -0.274 RESID 19 (D): 0.216 0.089 0.378 0.263 0.206 0.588 RESID 20 (L): 1.266 0.068 -0.466 0.180 -0.102 -0.155 RESID 21 (K): 1.237 -0.176 0.184 0.253 -2.504 -0.054 RESID 22 (I): 1.678 -0.169 0.347 1.004 0.309 1.366 RESID 23 (Y): 1.099 -0.004 0.041 0.251 0.156 -0.110 RESID 24 (G): -0.046 ----- -0.416 1.114 ----- 0.533 RESID 25 (I): -0.899 -0.063 -0.948 0.568 -0.223 -0.415 RESID 26 (G): -3.431 ----- -0.377 0.902 ----- 0.552 RESID 27 (E): -1.214 ----- -1.428 0.029 0.183 -0.309 RESID 28 (H): -1.262 ----- -0.132 -0.003 0.354 0.226 RESID 29 (Y): -0.974 -0.279 -0.331 0.229 -0.048 -0.450 RESID 30 (I): -0.851 -0.139 0.577 0.009 -0.170 -0.648 RESID 31 (K): -2.444 -0.188 -0.019 -0.398 -0.469 -0.058 RESID 32 (L): -2.662 -0.065 1.127 0.325 -0.206 -0.097 RESID 33 (I): 1.389 -0.256 -0.549 0.690 -1.455 -0.131 RESID 34 (E): -3.513 -0.176 0.204 0.021 0.604 0.141 RESID 35 (K): -2.911 -0.102 0.944 0.840 0.313 -0.203 RESID 36 (A): -0.263 -0.100 1.121 0.169 -0.157 -0.301 RESID 37 (K): -4.541 0.017 0.159 0.014 1.444 0.210 RESID 38 (Q): -4.501 0.304 -0.330 -0.209 0.064 -0.810 RESID 39 (V): 1.535 ----- 0.174 1.373 -0.344 0.371 RESID 40 (A): -1.518 -0.022 -0.152 0.005 -0.420 0.691 RESID 41 (A): -4.024 0.206 0.644 0.139 0.592 -1.204 RESID 42 (V): 0.226 -0.214 -1.439 0.544 -0.244 -0.488 RESID 43 (E): -1.011 -0.210 0.033 -0.014 -0.600 -0.031 RESID 44 (D): -1.047 -0.134 -0.383 0.500 -0.201 0.069 RESID 45 (L): -2.312 0.034 -0.283 -0.528 -1.506 -0.103 RESID 46 (K): 1.135 0.013 -0.896 0.439 -0.245 0.315 RESID 47 (D): -3.384 -0.251 0.671 0.519 0.474 0.062 RESID 48 (E): -0.850 -0.085 1.316 1.000 2.186 0.766 RESID 49 (I): -0.858 0.049 1.455 -1.329 -0.242 -0.965 RESID 50 (L): 1.986 0.661 1.210 0.056 -0.537 0.406 RESID 51 (K): -0.263 0.037 -0.166 -0.011 -0.049 -0.051 RESID 52 (A): -0.397 0.117 -0.839 -0.705 -0.518 -0.088 RESID 53 (H): 1.940 -0.234 -0.802 0.955 -1.320 0.122 RESID 54 (D): 1.674 0.121 -0.449 -0.759 0.863 0.062 RESID 55 (R): 1.625 -0.245 -0.580 0.308 -0.249 -0.251 DATA CS_STAT_INFO N RMS: 1.997 ppm Count: 54 Average Difference: 0.641 +/- 1.909 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 56 Average Difference: -0.010 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.853 ppm Count: 54 Average Difference: 0.094 +/- 0.856 ppm DATA CS_STAT_INFO CA RMS: 0.631 ppm Count: 54 Average Difference: -0.264 +/- 0.579 ppm DATA CS_STAT_INFO CB RMS: 0.745 ppm Count: 49 Average Difference: 0.117 +/- 0.744 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 54 Average Difference: 0.034 +/- 0.438 ppm