For BMRB entry 19841: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.710 119.710 119.827 -0.117 RESID 2 (C): HA 4.995 4.995 4.766 0.230 RESID 2 (C): CA 53.145 53.145 58.876 -5.731 RESID 2 (C): CB 39.052 39.052 29.483 9.569 RESID 2 (C): H 8.795 8.795 9.102 -0.307 RESID 3 (T): N 125.371 125.371 123.504 1.867 RESID 3 (T): HA 4.414 4.414 4.549 -0.135 RESID 3 (T): CA 64.657 64.657 63.572 1.085 RESID 3 (T): CB 67.799 67.799 69.700 -1.901 RESID 3 (T): H 8.661 8.661 8.297 0.364 RESID 4 (A): N 134.190 134.190 129.269 4.921 RESID 4 (A): HA 4.696 4.696 4.726 -0.030 RESID 4 (A): CA 49.089 49.089 50.451 -1.362 RESID 4 (A): CB 22.500 22.500 21.645 0.855 RESID 4 (A): H 9.399 9.399 8.555 0.844 RESID 5 (N): N 118.868 118.868 121.925 -3.057 RESID 5 (N): HA 5.501 5.501 5.466 0.035 RESID 5 (N): CA 50.594 50.594 51.978 -1.384 RESID 5 (N): CB 40.703 40.703 41.079 -0.376 RESID 5 (N): H 8.835 8.835 8.812 0.023 RESID 6 (I): N 121.385 121.385 124.541 -3.156 RESID 6 (I): HA 5.030 5.030 4.899 0.131 RESID 6 (I): CA 56.452 56.452 59.468 -3.016 RESID 6 (I): CB 35.576 35.576 38.443 -2.867 RESID 6 (I): H 8.916 8.916 9.012 -0.096 RESID 7 (L): N 127.946 127.946 126.851 1.095 RESID 7 (L): HA 5.171 5.171 5.209 -0.038 RESID 7 (L): CA 52.431 52.431 53.107 -0.676 RESID 7 (L): CB 43.684 43.684 44.497 -0.813 RESID 7 (L): H 9.021 9.021 8.874 0.147 RESID 8 (N): N 115.019 115.019 117.556 -2.537 RESID 8 (N): HA 4.761 4.761 4.953 -0.192 RESID 8 (N): CA 50.116 50.116 51.067 -0.951 RESID 8 (N): CB 39.010 39.010 39.307 -0.297 RESID 8 (N): H 8.420 8.420 8.387 0.033 RESID 9 (I): N 119.750 119.750 119.383 0.367 RESID 9 (I): HA 3.968 3.968 4.024 -0.056 RESID 9 (I): CA 63.440 63.440 63.124 0.315 RESID 9 (I): CB 38.455 38.455 38.274 0.181 RESID 9 (I): H 8.603 8.603 8.473 0.130 RESID 10 (N): N 117.730 117.730 116.455 1.275 RESID 10 (N): HA 4.857 4.857 4.680 0.177 RESID 10 (N): CA 52.584 52.584 53.158 -0.574 RESID 10 (N): CB 38.816 38.816 38.798 0.018 RESID 10 (N): H 7.239 7.239 7.770 -0.531 RESID 11 (E): N 111.489 111.489 115.295 -3.806 RESID 11 (E): HA 3.492 3.492 3.911 -0.419 RESID 11 (E): CA 58.131 58.131 57.458 0.673 RESID 11 (E): CB 25.794 25.794 27.361 -1.567 RESID 11 (E): H 8.203 8.203 8.319 -0.116 RESID 12 (V): N 120.210 120.210 119.787 0.423 RESID 12 (V): HA 3.951 3.951 4.250 -0.299 RESID 12 (V): CA 61.069 61.069 60.226 0.843 RESID 12 (V): CB 32.697 32.697 32.271 0.426 RESID 12 (V): H 7.541 7.541 8.666 -1.125 RESID 13 (V): N 125.991 125.991 129.654 -3.663 RESID 13 (V): HA 3.987 3.987 3.992 -0.005 RESID 13 (V): CA 63.862 63.862 64.359 -0.497 RESID 13 (V): CB 30.944 30.944 31.384 -0.440 RESID 13 (V): H 8.488 8.488 8.731 -0.243 RESID 14 (I): N 121.875 121.875 123.308 -1.433 RESID 14 (I): HA 4.553 4.553 4.615 -0.062 RESID 14 (I): CA 61.021 61.021 60.665 0.356 RESID 14 (I): CB 39.529 39.529 38.850 0.679 RESID 14 (I): H 9.172 9.172 8.997 0.175 RESID 15 (A): N 123.505 123.505 122.266 1.239 RESID 15 (A): HA 4.578 4.578 4.773 -0.195 RESID 15 (A): CA 52.317 52.317 51.555 0.762 RESID 15 (A): CB 22.578 22.578 21.980 0.598 RESID 15 (A): H 7.921 7.921 7.993 -0.072 RESID 16 (T): N 114.399 114.399 113.269 1.130 RESID 16 (T): HA 5.662 5.662 5.478 0.184 RESID 16 (T): CA 59.540 59.540 60.698 -1.158 RESID 16 (T): CB 70.587 70.587 71.265 -0.678 RESID 16 (T): H 8.542 8.542 8.418 0.124 RESID 17 (G): N 111.198 111.198 111.504 -0.306 RESID 17 (G): CA 44.935 44.935 43.608 1.327 RESID 17 (G): H 8.652 8.652 8.841 -0.188 RESID 18 (C): N 121.320 121.320 119.619 1.701 RESID 18 (C): HA 4.900 4.900 4.703 0.197 RESID 18 (C): CA 53.478 53.478 58.513 -5.035 RESID 18 (C): CB 38.950 38.950 28.099 10.851 RESID 18 (C): H 8.614 8.614 8.531 0.083 RESID 19 (V): N 131.277 131.277 128.666 2.611 RESID 19 (V): HA 3.933 3.933 4.604 -0.671 RESID 19 (V): CA 59.593 59.593 59.136 0.457 RESID 19 (V): CB 33.295 33.295 33.702 -0.407 RESID 19 (V): H 9.171 9.171 9.075 0.096 RESID 20 (P): HA 3.986 3.986 4.443 -0.457 RESID 20 (P): CA 62.240 62.240 61.803 0.438 RESID 20 (P): CB 31.967 31.967 32.184 -0.217 RESID 21 (A): N 127.536 127.536 124.193 3.343 RESID 21 (A): HA 3.858 3.858 3.977 -0.119 RESID 21 (A): CA 53.423 53.423 52.745 0.678 RESID 21 (A): CB 17.541 17.541 18.608 -1.067 RESID 21 (A): H 8.236 8.236 8.143 0.093 RESID 22 (G): N 114.694 114.694 112.741 1.953 RESID 22 (G): CA 45.765 45.765 45.445 0.320 RESID 22 (G): H 7.193 7.193 8.360 -1.167 RESID 23 (G): N 110.578 110.578 107.417 3.161 RESID 23 (G): CA 44.078 44.078 43.760 0.318 RESID 23 (G): H 8.221 8.221 8.072 0.149 RESID 24 (N): N 115.603 115.603 116.214 -0.611 RESID 24 (N): HA 5.548 5.548 5.267 0.281 RESID 24 (N): CA 51.341 51.341 52.442 -1.101 RESID 24 (N): CB 42.173 42.173 41.916 0.257 RESID 24 (N): H 8.301 8.301 8.311 -0.010 RESID 25 (L): N 119.164 119.164 120.518 -1.354 RESID 25 (L): HA 4.421 4.421 4.840 -0.419 RESID 25 (L): CA 54.643 54.643 54.552 0.091 RESID 25 (L): CB 49.271 49.271 46.017 3.254 RESID 25 (L): H 8.899 8.899 8.884 0.015 RESID 26 (I): N 126.281 126.281 123.071 3.210 RESID 26 (I): HA 4.608 4.608 4.134 0.474 RESID 26 (I): CA 60.721 60.721 61.287 -0.566 RESID 26 (I): CB 37.463 37.463 38.249 -0.786 RESID 26 (I): H 8.268 8.268 8.383 -0.115 RESID 27 (I): N 129.850 129.850 129.358 0.492 RESID 27 (I): HA 4.143 4.143 4.334 -0.191 RESID 27 (I): CA 60.421 60.421 60.210 0.211 RESID 27 (I): CB 39.969 39.969 39.948 0.021 RESID 27 (I): H 9.225 9.225 8.787 0.438 RESID 28 (R): N 128.111 128.111 128.285 -0.174 RESID 28 (R): HA 4.029 4.029 4.303 -0.274 RESID 28 (R): CA 56.030 56.030 55.795 0.235 RESID 28 (R): CB 30.085 30.085 30.410 -0.325 RESID 28 (R): H 8.598 8.598 8.806 -0.208 RESID 29 (V): N 125.854 125.854 126.836 -0.982 RESID 29 (V): HA 3.812 3.812 4.095 -0.283 RESID 29 (V): CA 60.972 60.972 62.493 -1.521 RESID 29 (V): CB 30.479 30.479 30.976 -0.497 RESID 29 (V): H 8.227 8.227 8.249 -0.022 RESID 30 (G): N 112.077 112.077 117.635 -5.558 RESID 30 (G): CA 45.457 45.457 46.363 -0.906 RESID 30 (G): H 8.228 8.228 8.151 0.077 RESID 31 (S): N 116.389 116.389 119.700 -3.311 RESID 31 (S): HA 4.412 4.412 4.657 -0.245 RESID 31 (S): CA 57.774 57.774 58.728 -0.954 RESID 31 (S): CB 63.531 63.531 63.583 -0.052 RESID 31 (S): H 8.846 8.846 8.419 0.427 RESID 32 (D): N 117.859 117.859 122.155 -4.296 RESID 32 (D): HA 4.710 4.710 4.825 -0.115 RESID 32 (D): CA 54.633 54.633 56.023 -1.390 RESID 32 (D): CB 43.282 43.282 42.252 1.030 RESID 32 (D): H 8.170 8.170 7.832 0.338 RESID 33 (H): N 112.292 112.292 116.075 -3.783 RESID 33 (H): HA 4.873 4.873 4.731 0.142 RESID 33 (H): CA 55.121 55.121 55.541 -0.420 RESID 33 (H): CB 29.058 29.058 33.462 -4.404 RESID 33 (H): H 7.414 7.414 7.666 -0.252 RESID 34 (S): N 113.513 113.513 114.314 -0.801 RESID 34 (S): HA 4.833 4.833 4.822 0.011 RESID 34 (S): CA 56.411 56.411 57.645 -1.234 RESID 34 (S): CB 66.064 66.064 65.703 0.361 RESID 34 (S): H 8.231 8.231 7.882 0.349 RESID 35 (Y): N 117.665 117.665 121.787 -4.122 RESID 35 (Y): HA 5.053 5.053 4.647 0.406 RESID 35 (Y): CA 54.855 54.855 56.696 -1.841 RESID 35 (Y): CB 43.014 43.014 41.129 1.885 RESID 35 (Y): H 8.550 8.550 8.936 -0.386 RESID 36 (L): N 125.141 125.141 124.916 0.225 RESID 36 (L): HA 4.695 4.695 4.638 0.057 RESID 36 (L): CA 54.334 54.334 55.026 -0.692 RESID 36 (L): CB 41.134 41.134 43.000 -1.866 RESID 36 (L): H 8.727 8.727 8.853 -0.126 RESID 37 (I): N 128.082 128.082 126.336 1.746 RESID 37 (I): HA 4.607 4.607 5.109 -0.502 RESID 37 (I): CA 57.248 57.248 58.795 -1.547 RESID 37 (I): CB 36.877 36.877 39.531 -2.654 RESID 37 (I): H 8.784 8.784 9.164 -0.380 RESID 38 (R): N 123.179 123.179 125.481 -2.302 RESID 38 (R): HA 4.899 4.899 5.136 -0.237 RESID 38 (R): CA 53.903 53.903 53.693 0.210 RESID 38 (R): CB 30.846 30.846 34.265 -3.419 RESID 38 (R): H 8.969 8.969 8.969 0.000 RESID 39 (A): N 121.356 121.356 124.613 -3.257 RESID 39 (A): HA 5.484 5.484 5.347 0.137 RESID 39 (A): CA 49.469 49.469 49.829 -0.360 RESID 39 (A): CB 23.163 23.163 22.611 0.552 RESID 39 (A): H 8.351 8.351 8.674 -0.323 RESID 40 (T): N 112.928 112.928 112.222 0.706 RESID 40 (T): HA 4.579 4.579 4.529 0.050 RESID 40 (T): CA 60.520 60.520 59.958 0.562 RESID 40 (T): CB 71.257 71.257 69.989 1.268 RESID 40 (T): H 8.937 8.937 8.125 0.812 RESID 41 (V): N 116.259 116.259 119.791 -3.532 RESID 41 (V): HA 3.725 3.725 3.857 -0.132 RESID 41 (V): CA 65.196 65.196 64.878 0.318 RESID 41 (V): CB 31.015 31.015 31.431 -0.416 RESID 41 (V): H 8.803 8.803 8.519 0.284 RESID 42 (S): N 112.207 112.207 113.806 -1.599 RESID 42 (S): HA 4.574 4.574 4.505 0.069 RESID 42 (S): CA 56.921 56.921 58.117 -1.196 RESID 42 (S): CB 62.406 62.406 63.694 -1.288 RESID 42 (S): H 7.437 7.437 7.645 -0.208 RESID 43 (C): N 111.198 111.198 120.288 -9.090 RESID 43 (C): HA 4.306 4.306 4.209 0.097 RESID 43 (C): CA 53.508 53.508 59.441 -5.933 RESID 43 (C): CB 31.318 31.318 25.453 5.865 RESID 43 (C): H 7.992 7.992 7.838 0.154 RESID 44 (G): N 107.572 107.572 112.661 -5.089 RESID 44 (G): CA 45.624 45.624 44.135 1.489 RESID 44 (G): H 8.260 8.260 8.092 0.168 RESID 45 (L): N 128.666 128.666 124.573 4.093 RESID 45 (L): HA 5.513 5.513 4.211 1.302 RESID 45 (L): CA 53.520 53.520 56.454 -2.934 RESID 45 (L): CB 44.660 44.660 42.136 2.524 RESID 45 (L): H 8.872 8.872 8.780 0.092 RESID 46 (S): N 112.566 112.566 115.305 -2.739 RESID 46 (S): HA 4.450 4.450 4.648 -0.198 RESID 46 (S): CA 57.131 57.131 57.651 -0.520 RESID 46 (S): CB 65.678 65.678 65.680 -0.002 RESID 46 (S): H 8.842 8.842 8.156 0.686 RESID 47 (L): N 122.920 122.920 124.139 -1.219 RESID 47 (L): HA 4.371 4.371 4.990 -0.619 RESID 47 (L): CA 53.414 53.414 53.390 0.024 RESID 47 (L): CB 42.524 42.524 43.800 -1.276 RESID 47 (L): H 8.725 8.725 8.412 0.313 RESID 48 (N): N 124.391 124.391 124.587 -0.196 RESID 48 (N): HA 4.329 4.329 4.779 -0.451 RESID 48 (N): CA 51.800 51.800 53.203 -1.403 RESID 48 (N): CB 40.404 40.404 38.961 1.443 RESID 48 (N): H 8.244 8.244 7.957 0.287 RESID 49 (P): HA 4.400 4.400 4.410 -0.010 RESID 49 (P): CA 64.435 64.435 64.865 -0.430 RESID 49 (P): CB 31.733 31.733 32.206 -0.473 RESID 50 (S): N 111.068 111.068 112.271 -1.203 RESID 50 (S): HA 4.650 4.650 4.229 0.421 RESID 50 (S): CA 58.921 58.921 59.774 -0.853 RESID 50 (S): CB 63.136 63.136 62.936 0.200 RESID 50 (S): H 7.503 7.503 8.670 -1.167 RESID 51 (Q): N 120.950 120.950 119.382 1.568 RESID 51 (Q): HA 4.675 4.675 4.493 0.182 RESID 51 (Q): CA 55.021 55.021 54.620 0.401 RESID 51 (Q): CB 33.062 33.062 32.165 0.897 RESID 51 (Q): H 8.227 8.227 7.206 1.021 RESID 52 (S): N 111.494 111.494 114.708 -3.214 RESID 52 (S): HA 4.491 4.491 4.553 -0.062 RESID 52 (S): CA 56.428 56.428 57.536 -1.108 RESID 52 (S): CB 65.576 65.576 65.135 0.441 RESID 52 (S): H 7.640 7.640 8.327 -0.687 RESID 53 (F): N 120.440 120.440 122.357 -1.917 RESID 53 (F): HA 4.406 4.406 4.153 0.253 RESID 53 (F): CA 60.287 60.287 58.935 1.352 RESID 53 (F): CB 39.905 39.905 39.088 0.817 RESID 53 (F): H 8.275 8.275 8.384 -0.109 RESID 54 (I): N 117.110 117.110 118.384 -1.274 RESID 54 (I): HA 4.639 4.639 4.563 0.076 RESID 54 (I): CA 59.721 59.721 60.113 -0.392 RESID 54 (I): CB 41.361 41.361 41.533 -0.172 RESID 54 (I): H 8.445 8.445 7.707 0.738 RESID 55 (N): N 113.121 113.121 118.606 -5.485 RESID 55 (N): HA 4.289 4.289 4.414 -0.125 RESID 55 (N): CA 54.121 54.121 54.194 -0.073 RESID 55 (N): CB 37.095 37.095 36.696 0.399 RESID 55 (N): H 8.889 8.889 9.171 -0.282 RESID 56 (G): N 107.932 107.932 102.442 5.490 RESID 56 (G): CA 45.800 45.800 45.101 0.699 RESID 56 (G): H 8.893 8.893 8.550 0.343 RESID 57 (E): N 119.260 119.260 121.311 -2.051 RESID 57 (E): HA 4.560 4.560 4.468 0.092 RESID 57 (E): CA 55.671 55.671 58.011 -2.340 RESID 57 (E): CB 30.016 30.016 30.351 -0.335 RESID 57 (E): H 7.594 7.594 8.040 -0.446 RESID 58 (S): N 109.893 109.893 112.416 -2.523 RESID 58 (S): HA 2.958 2.958 3.999 -1.041 RESID 58 (S): CA 56.966 56.966 57.155 -0.189 RESID 58 (S): CB 64.747 64.747 65.433 -0.686 RESID 58 (S): H 8.219 8.219 8.837 -0.618 RESID 59 (L): N 120.210 120.210 121.211 -1.001 RESID 59 (L): HA 5.089 5.089 5.194 -0.105 RESID 59 (L): CA 52.828 52.828 53.492 -0.665 RESID 59 (L): CB 46.525 46.525 45.462 1.062 RESID 59 (L): H 7.628 7.628 8.190 -0.562 RESID 60 (A): N 127.751 127.751 125.589 2.162 RESID 60 (A): HA 4.671 4.671 4.588 0.083 RESID 60 (A): CA 50.721 50.721 51.330 -0.608 RESID 60 (A): CB 23.163 23.163 22.251 0.912 RESID 60 (A): H 9.310 9.310 8.791 0.519 RESID 61 (S): N 114.104 114.104 116.266 -2.162 RESID 61 (S): HA 4.618 4.618 4.443 0.175 RESID 61 (S): CA 58.021 58.021 57.948 0.073 RESID 61 (S): CB 63.134 63.134 63.387 -0.253 RESID 61 (S): H 8.644 8.644 8.526 0.118 RESID 62 (G): N 112.403 112.403 113.817 -1.414 RESID 62 (G): CA 44.473 44.473 44.915 -0.442 RESID 62 (G): H 8.094 8.094 8.347 -0.253 RESID 63 (G): N 108.718 108.718 107.820 0.898 RESID 63 (G): CA 43.971 43.971 44.130 -0.159 RESID 63 (G): H 7.960 7.960 7.576 0.384 RESID 64 (R): N 122.466 122.466 119.030 3.436 RESID 64 (R): HA 5.018 5.018 4.181 0.837 RESID 64 (R): CA 54.717 54.717 57.222 -2.505 RESID 64 (R): CB 31.111 31.111 30.619 0.492 RESID 64 (R): H 8.687 8.687 8.333 0.354 N HA C CA CB H RESID 3 (T): 1.867 -0.135 ----- 1.085 -1.901 0.364 RESID 4 (A): 4.921 -0.030 ----- -1.362 0.855 0.844 RESID 5 (N): -3.057 0.035 ----- -1.384 -0.376 0.023 RESID 6 (I): -3.156 0.131 ----- -3.016 -2.867 -0.096 RESID 7 (L): 1.095 -0.038 ----- -0.676 -0.813 0.147 RESID 8 (N): -2.537 -0.192 ----- -0.951 -0.297 0.033 RESID 9 (I): 0.367 -0.056 ----- 0.315 0.181 0.130 RESID 10 (N): 1.275 0.177 ----- -0.574 0.018 -0.531 RESID 11 (E): -3.806 -0.419 ----- 0.673 -1.567 -0.116 RESID 12 (V): 0.423 -0.299 ----- 0.843 0.426 -1.125 RESID 13 (V): -3.663 -0.005 ----- -0.497 -0.440 -0.243 RESID 14 (I): -1.433 -0.062 ----- 0.356 0.679 0.175 RESID 15 (A): 1.239 -0.195 ----- 0.762 0.598 -0.072 RESID 16 (T): 1.130 0.184 ----- -1.158 -0.678 0.124 RESID 17 (G): -0.306 ----- ----- 1.327 ----- -0.188 RESID 18 (C): 1.701 0.197 ----- -5.035 10.851 0.083 RESID 19 (V): 2.611 -0.671 ----- 0.457 -0.407 0.096 RESID 20 (P): ----- -0.457 ----- 0.438 -0.217 ----- RESID 21 (A): 3.343 -0.119 ----- 0.678 -1.067 0.093 RESID 22 (G): 1.953 ----- ----- 0.320 ----- -1.167 RESID 23 (G): 3.161 ----- ----- 0.318 ----- 0.149 RESID 24 (N): -0.611 0.281 ----- -1.101 0.257 -0.010 RESID 25 (L): -1.354 -0.419 ----- 0.091 3.254 0.015 RESID 26 (I): 3.210 0.474 ----- -0.566 -0.786 -0.115 RESID 27 (I): 0.492 -0.191 ----- 0.211 0.021 0.438 RESID 28 (R): -0.174 -0.274 ----- 0.235 -0.325 -0.208 RESID 29 (V): -0.982 -0.283 ----- -1.521 -0.497 -0.022 RESID 30 (G): -5.558 ----- ----- -0.906 ----- 0.077 RESID 31 (S): -3.311 -0.245 ----- -0.954 -0.052 0.427 RESID 32 (D): -4.296 -0.115 ----- -1.390 1.030 0.338 RESID 33 (H): -3.783 0.142 ----- -0.420 -4.404 -0.252 RESID 34 (S): -0.801 0.011 ----- -1.234 0.361 0.349 RESID 35 (Y): -4.122 0.406 ----- -1.841 1.885 -0.386 RESID 36 (L): 0.225 0.057 ----- -0.692 -1.866 -0.126 RESID 37 (I): 1.746 -0.502 ----- -1.547 -2.654 -0.380 RESID 38 (R): -2.302 -0.237 ----- 0.210 -3.419 0.000 RESID 39 (A): -3.257 0.137 ----- -0.360 0.552 -0.323 RESID 40 (T): 0.706 0.050 ----- 0.562 1.268 0.812 RESID 41 (V): -3.532 -0.132 ----- 0.318 -0.416 0.284 RESID 42 (S): -1.599 0.069 ----- -1.196 -1.288 -0.208 RESID 43 (C): -9.090 0.097 ----- -5.933 5.865 0.154 RESID 44 (G): -5.089 ----- ----- 1.489 ----- 0.168 RESID 45 (L): 4.093 1.302 ----- -2.934 2.524 0.092 RESID 46 (S): -2.739 -0.198 ----- -0.520 -0.002 0.686 RESID 47 (L): -1.219 -0.619 ----- 0.024 -1.276 0.313 RESID 48 (N): -0.196 -0.451 ----- -1.403 1.443 0.287 RESID 49 (P): ----- -0.010 ----- -0.430 -0.473 ----- RESID 50 (S): -1.203 0.421 ----- -0.853 0.200 -1.167 RESID 51 (Q): 1.568 0.182 ----- 0.401 0.897 1.021 RESID 52 (S): -3.214 -0.062 ----- -1.108 0.441 -0.687 RESID 53 (F): -1.917 0.253 ----- 1.352 0.817 -0.109 RESID 54 (I): -1.274 0.076 ----- -0.392 -0.172 0.738 RESID 55 (N): -5.485 -0.125 ----- -0.073 0.399 -0.282 RESID 56 (G): 5.490 ----- ----- 0.699 ----- 0.343 RESID 57 (E): -2.051 0.092 ----- -2.340 -0.335 -0.446 RESID 58 (S): -2.523 -1.041 ----- -0.189 -0.686 -0.618 RESID 59 (L): -1.001 -0.105 ----- -0.665 1.062 -0.562 RESID 60 (A): 2.162 0.083 ----- -0.608 0.912 0.519 RESID 61 (S): -2.162 0.175 ----- 0.073 -0.253 0.118 RESID 62 (G): -1.414 ----- ----- -0.442 ----- -0.253 RESID 63 (G): 0.898 ----- ----- -0.159 ----- 0.384 RESID 64 (R): 3.436 0.837 ----- -2.505 0.492 0.354 DATA CS_STAT_INFO N RMS: 2.904 ppm Count: 61 Average Difference: 0.741 +/- 2.831 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 71 Average Difference: 0.030 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.612 ppm Count: 63 Average Difference: 0.658 +/- 1.484 ppm DATA CS_STAT_INFO CB RMS: 2.484 ppm Count: 55 Average Difference: -0.315 +/- 2.487 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 61 Average Difference: -0.003 +/- 0.445 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.710 119.710 118.072 1.638 RESID 2 (C): HA 4.995 4.995 4.935 0.060 RESID 2 (C): CA 53.145 53.145 57.975 -4.830 RESID 2 (C): CB 39.052 39.052 32.496 6.556 RESID 2 (C): H 8.795 8.795 9.194 -0.399 RESID 3 (T): N 125.371 125.371 117.631 7.740 RESID 3 (T): HA 4.414 4.414 4.766 -0.352 RESID 3 (T): CA 64.657 64.657 61.661 2.996 RESID 3 (T): CB 67.799 67.799 70.951 -3.152 RESID 3 (T): H 8.661 8.661 8.507 0.154 RESID 4 (A): N 134.190 134.190 128.791 5.399 RESID 4 (A): HA 4.696 4.696 4.764 -0.068 RESID 4 (A): CA 49.089 49.089 50.268 -1.179 RESID 4 (A): CB 22.500 22.500 21.563 0.937 RESID 4 (A): H 9.399 9.399 8.756 0.643 RESID 5 (N): N 118.868 118.868 121.727 -2.859 RESID 5 (N): HA 5.501 5.501 5.471 0.030 RESID 5 (N): CA 50.594 50.594 51.974 -1.380 RESID 5 (N): CB 40.703 40.703 41.390 -0.687 RESID 5 (N): H 8.835 8.835 8.822 0.013 RESID 6 (I): N 121.385 121.385 124.386 -3.001 RESID 6 (I): HA 5.030 5.030 4.818 0.212 RESID 6 (I): CA 56.452 56.452 59.542 -3.090 RESID 6 (I): CB 35.576 35.576 38.405 -2.829 RESID 6 (I): H 8.916 8.916 8.998 -0.082 RESID 7 (L): N 127.946 127.946 126.663 1.283 RESID 7 (L): HA 5.171 5.171 5.248 -0.077 RESID 7 (L): CA 52.431 52.431 53.154 -0.723 RESID 7 (L): CB 43.684 43.684 44.625 -0.941 RESID 7 (L): H 9.021 9.021 8.870 0.151 RESID 8 (N): N 115.019 115.019 117.619 -2.600 RESID 8 (N): HA 4.761 4.761 5.018 -0.257 RESID 8 (N): CA 50.116 50.116 51.085 -0.969 RESID 8 (N): CB 39.010 39.010 39.327 -0.317 RESID 8 (N): H 8.420 8.420 8.360 0.060 RESID 9 (I): N 119.750 119.750 119.391 0.359 RESID 9 (I): HA 3.968 3.968 4.022 -0.054 RESID 9 (I): CA 63.440 63.440 63.113 0.327 RESID 9 (I): CB 38.455 38.455 38.242 0.213 RESID 9 (I): H 8.603 8.603 8.702 -0.099 RESID 10 (N): N 117.730 117.730 117.240 0.490 RESID 10 (N): HA 4.857 4.857 4.689 0.168 RESID 10 (N): CA 52.584 52.584 53.095 -0.511 RESID 10 (N): CB 38.816 38.816 38.845 -0.029 RESID 10 (N): H 7.239 7.239 7.763 -0.524 RESID 11 (E): N 111.489 111.489 115.458 -3.969 RESID 11 (E): HA 3.492 3.492 3.911 -0.419 RESID 11 (E): CA 58.131 58.131 57.599 0.532 RESID 11 (E): CB 25.794 25.794 26.981 -1.187 RESID 11 (E): H 8.203 8.203 8.306 -0.103 RESID 12 (V): N 120.210 120.210 119.698 0.512 RESID 12 (V): HA 3.951 3.951 4.207 -0.256 RESID 12 (V): CA 61.069 61.069 61.414 -0.345 RESID 12 (V): CB 32.697 32.697 33.054 -0.358 RESID 12 (V): H 7.541 7.541 8.672 -1.131 RESID 13 (V): N 125.991 125.991 129.285 -3.294 RESID 13 (V): HA 3.987 3.987 3.993 -0.006 RESID 13 (V): CA 63.862 63.862 64.502 -0.640 RESID 13 (V): CB 30.944 30.944 31.606 -0.662 RESID 13 (V): H 8.488 8.488 8.757 -0.269 RESID 14 (I): N 121.875 121.875 123.440 -1.565 RESID 14 (I): HA 4.553 4.553 4.619 -0.066 RESID 14 (I): CA 61.021 61.021 60.731 0.290 RESID 14 (I): CB 39.529 39.529 38.946 0.583 RESID 14 (I): H 9.172 9.172 9.101 0.071 RESID 15 (A): N 123.505 123.505 122.989 0.516 RESID 15 (A): HA 4.578 4.578 4.852 -0.274 RESID 15 (A): CA 52.317 52.317 51.748 0.569 RESID 15 (A): CB 22.578 22.578 22.068 0.510 RESID 15 (A): H 7.921 7.921 8.007 -0.086 RESID 16 (T): N 114.399 114.399 113.101 1.298 RESID 16 (T): HA 5.662 5.662 5.442 0.220 RESID 16 (T): CA 59.540 59.540 60.567 -1.027 RESID 16 (T): CB 70.587 70.587 71.507 -0.920 RESID 16 (T): H 8.542 8.542 8.450 0.092 RESID 17 (G): N 111.198 111.198 111.861 -0.663 RESID 17 (G): CA 44.935 44.935 43.418 1.517 RESID 17 (G): H 8.652 8.652 8.731 -0.079 RESID 18 (C): N 121.320 121.320 120.350 0.970 RESID 18 (C): HA 4.900 4.900 4.912 -0.012 RESID 18 (C): CA 53.478 53.478 57.864 -4.386 RESID 18 (C): CB 38.950 38.950 26.990 11.960 RESID 18 (C): H 8.614 8.614 8.586 0.028 RESID 19 (V): N 131.277 131.277 130.245 1.032 RESID 19 (V): HA 3.933 3.933 4.564 -0.631 RESID 19 (V): CA 59.593 59.593 59.655 -0.062 RESID 19 (V): CB 33.295 33.295 33.942 -0.647 RESID 19 (V): H 9.171 9.171 8.892 0.279 RESID 20 (P): HA 3.986 3.986 4.715 -0.729 RESID 20 (P): CA 62.240 62.240 61.862 0.378 RESID 20 (P): CB 31.967 31.967 32.196 -0.229 RESID 21 (A): N 127.536 127.536 122.692 4.844 RESID 21 (A): HA 3.858 3.858 4.049 -0.191 RESID 21 (A): CA 53.423 53.423 52.308 1.115 RESID 21 (A): CB 17.541 17.541 18.702 -1.161 RESID 21 (A): H 8.236 8.236 8.344 -0.108 RESID 22 (G): N 114.694 114.694 112.804 1.890 RESID 22 (G): CA 45.765 45.765 45.461 0.304 RESID 22 (G): H 7.193 7.193 8.088 -0.895 RESID 23 (G): N 110.578 110.578 106.958 3.620 RESID 23 (G): CA 44.078 44.078 43.522 0.556 RESID 23 (G): H 8.221 8.221 7.649 0.572 RESID 24 (N): N 115.603 115.603 116.381 -0.778 RESID 24 (N): HA 5.548 5.548 4.899 0.649 RESID 24 (N): CA 51.341 51.341 51.982 -0.641 RESID 24 (N): CB 42.173 42.173 41.814 0.359 RESID 24 (N): H 8.301 8.301 8.416 -0.115 RESID 25 (L): N 119.164 119.164 121.916 -2.752 RESID 25 (L): HA 4.421 4.421 4.836 -0.415 RESID 25 (L): CA 54.643 54.643 54.342 0.301 RESID 25 (L): CB 49.271 49.271 46.105 3.166 RESID 25 (L): H 8.899 8.899 8.858 0.041 RESID 26 (I): N 126.281 126.281 122.545 3.736 RESID 26 (I): HA 4.608 4.608 4.330 0.278 RESID 26 (I): CA 60.721 60.721 60.885 -0.164 RESID 26 (I): CB 37.463 37.463 38.772 -1.309 RESID 26 (I): H 8.268 8.268 8.265 0.003 RESID 27 (I): N 129.850 129.850 128.825 1.025 RESID 27 (I): HA 4.143 4.143 4.278 -0.135 RESID 27 (I): CA 60.421 60.421 60.197 0.224 RESID 27 (I): CB 39.969 39.969 40.154 -0.185 RESID 27 (I): H 9.225 9.225 8.901 0.324 RESID 28 (R): N 128.111 128.111 128.694 -0.583 RESID 28 (R): HA 4.029 4.029 4.256 -0.227 RESID 28 (R): CA 56.030 56.030 54.913 1.117 RESID 28 (R): CB 30.085 30.085 29.389 0.696 RESID 28 (R): H 8.598 8.598 8.613 -0.015 RESID 29 (V): N 125.854 125.854 124.513 1.341 RESID 29 (V): HA 3.812 3.812 4.228 -0.416 RESID 29 (V): CA 60.972 60.972 61.355 -0.383 RESID 29 (V): CB 30.479 30.479 32.957 -2.478 RESID 29 (V): H 8.227 8.227 7.971 0.256 RESID 30 (G): N 112.077 112.077 110.822 1.255 RESID 30 (G): CA 45.457 45.457 45.836 -0.379 RESID 30 (G): H 8.228 8.228 8.950 -0.722 RESID 31 (S): N 116.389 116.389 116.310 0.079 RESID 31 (S): HA 4.412 4.412 4.557 -0.145 RESID 31 (S): CA 57.774 57.774 57.402 0.372 RESID 31 (S): CB 63.531 63.531 63.182 0.349 RESID 31 (S): H 8.846 8.846 7.756 1.090 RESID 32 (D): N 117.859 117.859 119.587 -1.728 RESID 32 (D): HA 4.710 4.710 4.372 0.338 RESID 32 (D): CA 54.633 54.633 55.594 -0.961 RESID 32 (D): CB 43.282 43.282 39.488 3.794 RESID 32 (D): H 8.170 8.170 8.573 -0.403 RESID 33 (H): N 112.292 112.292 113.517 -1.225 RESID 33 (H): HA 4.873 4.873 4.719 0.154 RESID 33 (H): CA 55.121 55.121 55.119 0.002 RESID 33 (H): CB 29.058 29.058 29.990 -0.932 RESID 33 (H): H 7.414 7.414 7.846 -0.432 RESID 34 (S): N 113.513 113.513 113.626 -0.113 RESID 34 (S): HA 4.833 4.833 4.556 0.277 RESID 34 (S): CA 56.411 56.411 57.726 -1.315 RESID 34 (S): CB 66.064 66.064 66.339 -0.275 RESID 34 (S): H 8.231 8.231 7.951 0.280 RESID 35 (Y): N 117.665 117.665 120.443 -2.778 RESID 35 (Y): HA 5.053 5.053 4.583 0.470 RESID 35 (Y): CA 54.855 54.855 57.050 -2.195 RESID 35 (Y): CB 43.014 43.014 42.321 0.693 RESID 35 (Y): H 8.550 8.550 8.844 -0.294 RESID 36 (L): N 125.141 125.141 125.958 -0.817 RESID 36 (L): HA 4.695 4.695 4.700 -0.005 RESID 36 (L): CA 54.334 54.334 54.635 -0.301 RESID 36 (L): CB 41.134 41.134 42.587 -1.453 RESID 36 (L): H 8.727 8.727 8.832 -0.105 RESID 37 (I): N 128.082 128.082 127.620 0.462 RESID 37 (I): HA 4.607 4.607 5.211 -0.604 RESID 37 (I): CA 57.248 57.248 58.319 -1.071 RESID 37 (I): CB 36.877 36.877 38.822 -1.945 RESID 37 (I): H 8.784 8.784 8.965 -0.181 RESID 38 (R): N 123.179 123.179 125.357 -2.178 RESID 38 (R): HA 4.899 4.899 5.002 -0.103 RESID 38 (R): CA 53.903 53.903 53.852 0.051 RESID 38 (R): CB 30.846 30.846 34.372 -3.526 RESID 38 (R): H 8.969 8.969 8.890 0.079 RESID 39 (A): N 121.356 121.356 123.237 -1.881 RESID 39 (A): HA 5.484 5.484 5.395 0.089 RESID 39 (A): CA 49.469 49.469 49.837 -0.368 RESID 39 (A): CB 23.163 23.163 22.348 0.815 RESID 39 (A): H 8.351 8.351 8.507 -0.156 RESID 40 (T): N 112.928 112.928 112.063 0.865 RESID 40 (T): HA 4.579 4.579 4.646 -0.067 RESID 40 (T): CA 60.520 60.520 59.839 0.681 RESID 40 (T): CB 71.257 71.257 70.529 0.728 RESID 40 (T): H 8.937 8.937 8.069 0.868 RESID 41 (V): N 116.259 116.259 119.150 -2.891 RESID 41 (V): HA 3.725 3.725 3.880 -0.155 RESID 41 (V): CA 65.196 65.196 64.675 0.521 RESID 41 (V): CB 31.015 31.015 31.622 -0.607 RESID 41 (V): H 8.803 8.803 8.468 0.335 RESID 42 (S): N 112.207 112.207 113.758 -1.551 RESID 42 (S): HA 4.574 4.574 4.525 0.049 RESID 42 (S): CA 56.921 56.921 58.272 -1.351 RESID 42 (S): CB 62.406 62.406 63.725 -1.319 RESID 42 (S): H 7.437 7.437 7.655 -0.218 RESID 43 (C): N 111.198 111.198 119.414 -8.216 RESID 43 (C): HA 4.306 4.306 4.212 0.094 RESID 43 (C): CA 53.508 53.508 59.375 -5.867 RESID 43 (C): CB 31.318 31.318 25.280 6.038 RESID 43 (C): H 7.992 7.992 7.779 0.213 RESID 44 (G): N 107.572 107.572 112.838 -5.266 RESID 44 (G): CA 45.624 45.624 44.047 1.577 RESID 44 (G): H 8.260 8.260 8.049 0.211 RESID 45 (L): N 128.666 128.666 124.959 3.707 RESID 45 (L): HA 5.513 5.513 4.212 1.301 RESID 45 (L): CA 53.520 53.520 56.482 -2.962 RESID 45 (L): CB 44.660 44.660 42.037 2.623 RESID 45 (L): H 8.872 8.872 8.750 0.122 RESID 46 (S): N 112.566 112.566 115.333 -2.767 RESID 46 (S): HA 4.450 4.450 4.655 -0.205 RESID 46 (S): CA 57.131 57.131 57.413 -0.282 RESID 46 (S): CB 65.678 65.678 65.737 -0.059 RESID 46 (S): H 8.842 8.842 8.232 0.610 RESID 47 (L): N 122.920 122.920 123.498 -0.578 RESID 47 (L): HA 4.371 4.371 4.963 -0.592 RESID 47 (L): CA 53.414 53.414 53.397 0.017 RESID 47 (L): CB 42.524 42.524 44.083 -1.559 RESID 47 (L): H 8.725 8.725 8.481 0.244 RESID 48 (N): N 124.391 124.391 124.734 -0.343 RESID 48 (N): HA 4.329 4.329 4.759 -0.430 RESID 48 (N): CA 51.800 51.800 53.586 -1.786 RESID 48 (N): CB 40.404 40.404 38.853 1.551 RESID 48 (N): H 8.244 8.244 7.964 0.280 RESID 49 (P): HA 4.400 4.400 4.492 -0.092 RESID 49 (P): CA 64.435 64.435 64.870 -0.435 RESID 49 (P): CB 31.733 31.733 31.986 -0.253 RESID 50 (S): N 111.068 111.068 113.379 -2.311 RESID 50 (S): HA 4.650 4.650 4.267 0.383 RESID 50 (S): CA 58.921 58.921 60.013 -1.092 RESID 50 (S): CB 63.136 63.136 63.422 -0.286 RESID 50 (S): H 7.503 7.503 8.521 -1.018 RESID 51 (Q): N 120.950 120.950 118.026 2.924 RESID 51 (Q): HA 4.675 4.675 4.505 0.170 RESID 51 (Q): CA 55.021 55.021 54.488 0.533 RESID 51 (Q): CB 33.062 33.062 32.298 0.764 RESID 51 (Q): H 8.227 8.227 7.145 1.082 RESID 52 (S): N 111.494 111.494 114.519 -3.025 RESID 52 (S): HA 4.491 4.491 4.581 -0.090 RESID 52 (S): CA 56.428 56.428 57.265 -0.837 RESID 52 (S): CB 65.576 65.576 65.187 0.389 RESID 52 (S): H 7.640 7.640 8.155 -0.515 RESID 53 (F): N 120.440 120.440 122.978 -2.538 RESID 53 (F): HA 4.406 4.406 4.213 0.193 RESID 53 (F): CA 60.287 60.287 59.413 0.874 RESID 53 (F): CB 39.905 39.905 39.114 0.791 RESID 53 (F): H 8.275 8.275 8.199 0.076 RESID 54 (I): N 117.110 117.110 117.603 -0.493 RESID 54 (I): HA 4.639 4.639 4.636 0.003 RESID 54 (I): CA 59.721 59.721 60.420 -0.699 RESID 54 (I): CB 41.361 41.361 41.584 -0.223 RESID 54 (I): H 8.445 8.445 9.127 -0.682 RESID 55 (N): N 113.121 113.121 117.957 -4.836 RESID 55 (N): HA 4.289 4.289 4.409 -0.120 RESID 55 (N): CA 54.121 54.121 54.407 -0.287 RESID 55 (N): CB 37.095 37.095 36.928 0.167 RESID 55 (N): H 8.889 8.889 9.265 -0.376 RESID 56 (G): N 107.932 107.932 101.346 6.586 RESID 56 (G): CA 45.800 45.800 45.290 0.510 RESID 56 (G): H 8.893 8.893 8.433 0.460 RESID 57 (E): N 119.260 119.260 121.521 -2.261 RESID 57 (E): HA 4.560 4.560 4.436 0.124 RESID 57 (E): CA 55.671 55.671 58.039 -2.368 RESID 57 (E): CB 30.016 30.016 30.552 -0.536 RESID 57 (E): H 7.594 7.594 8.023 -0.429 RESID 58 (S): N 109.893 109.893 112.848 -2.955 RESID 58 (S): HA 2.958 2.958 4.233 -1.275 RESID 58 (S): CA 56.966 56.966 57.026 -0.060 RESID 58 (S): CB 64.747 64.747 65.622 -0.875 RESID 58 (S): H 8.219 8.219 8.857 -0.638 RESID 59 (L): N 120.210 120.210 121.280 -1.070 RESID 59 (L): HA 5.089 5.089 5.162 -0.073 RESID 59 (L): CA 52.828 52.828 53.501 -0.673 RESID 59 (L): CB 46.525 46.525 45.259 1.266 RESID 59 (L): H 7.628 7.628 8.209 -0.581 RESID 60 (A): N 127.751 127.751 125.502 2.249 RESID 60 (A): HA 4.671 4.671 4.622 0.049 RESID 60 (A): CA 50.721 50.721 51.346 -0.625 RESID 60 (A): CB 23.163 23.163 22.428 0.735 RESID 60 (A): H 9.310 9.310 8.752 0.558 RESID 61 (S): N 114.104 114.104 115.156 -1.052 RESID 61 (S): HA 4.618 4.618 4.790 -0.172 RESID 61 (S): CA 58.021 58.021 56.845 1.176 RESID 61 (S): CB 63.134 63.134 63.904 -0.770 RESID 61 (S): H 8.644 8.644 8.424 0.220 RESID 62 (G): N 112.403 112.403 112.456 -0.053 RESID 62 (G): CA 44.473 44.473 45.289 -0.816 RESID 62 (G): H 8.094 8.094 8.424 -0.330 RESID 63 (G): N 108.718 108.718 105.757 2.961 RESID 63 (G): CA 43.971 43.971 45.142 -1.171 RESID 63 (G): H 7.960 7.960 8.241 -0.281 RESID 64 (R): N 122.466 122.466 120.951 1.515 RESID 64 (R): HA 5.018 5.018 4.799 0.219 RESID 64 (R): CA 54.717 54.717 55.141 -0.424 RESID 64 (R): CB 31.111 31.111 30.735 0.376 RESID 64 (R): H 8.687 8.687 7.966 0.721 N HA C CA CB H RESID 3 (T): 7.740 -0.352 ----- 2.996 -3.152 0.154 RESID 4 (A): 5.399 -0.068 ----- -1.179 0.937 0.643 RESID 5 (N): -2.859 0.030 ----- -1.380 -0.687 0.013 RESID 6 (I): -3.001 0.212 ----- -3.090 -2.829 -0.082 RESID 7 (L): 1.283 -0.077 ----- -0.723 -0.941 0.151 RESID 8 (N): -2.600 -0.257 ----- -0.969 -0.317 0.060 RESID 9 (I): 0.359 -0.054 ----- 0.327 0.213 -0.099 RESID 10 (N): 0.490 0.168 ----- -0.511 -0.029 -0.524 RESID 11 (E): -3.969 -0.419 ----- 0.532 -1.187 -0.103 RESID 12 (V): 0.512 -0.256 ----- -0.345 -0.358 -1.131 RESID 13 (V): -3.294 -0.006 ----- -0.640 -0.662 -0.269 RESID 14 (I): -1.565 -0.066 ----- 0.290 0.583 0.071 RESID 15 (A): 0.516 -0.274 ----- 0.569 0.510 -0.086 RESID 16 (T): 1.298 0.220 ----- -1.027 -0.920 0.092 RESID 17 (G): -0.663 ----- ----- 1.517 ----- -0.079 RESID 18 (C): 0.970 -0.012 ----- -4.386 11.960 0.028 RESID 19 (V): 1.032 -0.631 ----- -0.062 -0.647 0.279 RESID 20 (P): ----- -0.729 ----- 0.378 -0.229 ----- RESID 21 (A): 4.844 -0.191 ----- 1.115 -1.161 -0.108 RESID 22 (G): 1.890 ----- ----- 0.304 ----- -0.895 RESID 23 (G): 3.620 ----- ----- 0.556 ----- 0.572 RESID 24 (N): -0.778 0.649 ----- -0.641 0.359 -0.115 RESID 25 (L): -2.752 -0.415 ----- 0.301 3.166 0.041 RESID 26 (I): 3.736 0.278 ----- -0.164 -1.309 0.003 RESID 27 (I): 1.025 -0.135 ----- 0.224 -0.185 0.324 RESID 28 (R): -0.583 -0.227 ----- 1.117 0.696 -0.015 RESID 29 (V): 1.341 -0.416 ----- -0.383 -2.478 0.256 RESID 30 (G): 1.255 ----- ----- -0.379 ----- -0.722 RESID 31 (S): 0.079 -0.145 ----- 0.372 0.349 1.090 RESID 32 (D): -1.728 0.338 ----- -0.961 3.794 -0.403 RESID 33 (H): -1.225 0.154 ----- 0.002 -0.932 -0.432 RESID 34 (S): -0.113 0.277 ----- -1.315 -0.275 0.280 RESID 35 (Y): -2.778 0.470 ----- -2.195 0.693 -0.294 RESID 36 (L): -0.817 -0.005 ----- -0.301 -1.453 -0.105 RESID 37 (I): 0.462 -0.604 ----- -1.071 -1.945 -0.181 RESID 38 (R): -2.178 -0.103 ----- 0.051 -3.526 0.079 RESID 39 (A): -1.881 0.089 ----- -0.368 0.815 -0.156 RESID 40 (T): 0.865 -0.067 ----- 0.681 0.728 0.868 RESID 41 (V): -2.891 -0.155 ----- 0.521 -0.607 0.335 RESID 42 (S): -1.551 0.049 ----- -1.351 -1.319 -0.218 RESID 43 (C): -8.216 0.094 ----- -5.867 6.038 0.213 RESID 44 (G): -5.266 ----- ----- 1.577 ----- 0.211 RESID 45 (L): 3.707 1.301 ----- -2.962 2.623 0.122 RESID 46 (S): -2.767 -0.205 ----- -0.282 -0.059 0.610 RESID 47 (L): -0.578 -0.592 ----- 0.017 -1.559 0.244 RESID 48 (N): -0.343 -0.430 ----- -1.786 1.551 0.280 RESID 49 (P): ----- -0.092 ----- -0.435 -0.253 ----- RESID 50 (S): -2.311 0.383 ----- -1.092 -0.286 -1.018 RESID 51 (Q): 2.924 0.170 ----- 0.533 0.764 1.082 RESID 52 (S): -3.025 -0.090 ----- -0.837 0.389 -0.515 RESID 53 (F): -2.538 0.193 ----- 0.874 0.791 0.076 RESID 54 (I): -0.493 0.003 ----- -0.699 -0.223 -0.682 RESID 55 (N): -4.836 -0.120 ----- -0.287 0.167 -0.376 RESID 56 (G): 6.586 ----- ----- 0.510 ----- 0.460 RESID 57 (E): -2.261 0.124 ----- -2.368 -0.536 -0.429 RESID 58 (S): -2.955 -1.275 ----- -0.060 -0.875 -0.638 RESID 59 (L): -1.070 -0.073 ----- -0.673 1.266 -0.581 RESID 60 (A): 2.249 0.049 ----- -0.625 0.735 0.558 RESID 61 (S): -1.052 -0.172 ----- 1.176 -0.770 0.220 RESID 62 (G): -0.053 ----- ----- -0.816 ----- -0.330 RESID 63 (G): 2.961 ----- ----- -1.171 ----- -0.281 RESID 64 (R): 1.515 0.219 ----- -0.424 0.376 0.721 DATA CS_STAT_INFO N RMS: 2.855 ppm Count: 61 Average Difference: 0.241 +/- 2.868 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 71 Average Difference: 0.066 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.539 ppm Count: 63 Average Difference: 0.510 +/- 1.464 ppm DATA CS_STAT_INFO CB RMS: 2.417 ppm Count: 55 Average Difference: -0.261 +/- 2.425 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 61 Average Difference: 0.019 +/- 0.462 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.710 119.710 119.983 -0.273 RESID 2 (C): HA 4.995 4.995 4.795 0.200 RESID 2 (C): CA 53.145 53.145 58.578 -5.433 RESID 2 (C): CB 39.052 39.052 28.700 10.352 RESID 2 (C): H 8.795 8.795 8.715 0.080 RESID 3 (T): N 125.371 125.371 123.721 1.650 RESID 3 (T): HA 4.414 4.414 4.564 -0.150 RESID 3 (T): CA 64.657 64.657 63.405 1.252 RESID 3 (T): CB 67.799 67.799 69.620 -1.821 RESID 3 (T): H 8.661 8.661 8.428 0.233 RESID 4 (A): N 134.190 134.190 129.617 4.573 RESID 4 (A): HA 4.696 4.696 4.680 0.016 RESID 4 (A): CA 49.089 49.089 50.311 -1.222 RESID 4 (A): CB 22.500 22.500 21.819 0.681 RESID 4 (A): H 9.399 9.399 8.729 0.670 RESID 5 (N): N 118.868 118.868 121.803 -2.935 RESID 5 (N): HA 5.501 5.501 5.458 0.043 RESID 5 (N): CA 50.594 50.594 51.822 -1.228 RESID 5 (N): CB 40.703 40.703 40.945 -0.242 RESID 5 (N): H 8.835 8.835 9.056 -0.221 RESID 6 (I): N 121.385 121.385 124.605 -3.220 RESID 6 (I): HA 5.030 5.030 4.808 0.222 RESID 6 (I): CA 56.452 56.452 59.553 -3.101 RESID 6 (I): CB 35.576 35.576 38.214 -2.638 RESID 6 (I): H 8.916 8.916 8.997 -0.081 RESID 7 (L): N 127.946 127.946 126.967 0.979 RESID 7 (L): HA 5.171 5.171 5.130 0.041 RESID 7 (L): CA 52.431 52.431 53.098 -0.667 RESID 7 (L): CB 43.684 43.684 44.349 -0.665 RESID 7 (L): H 9.021 9.021 8.816 0.205 RESID 8 (N): N 115.019 115.019 117.523 -2.504 RESID 8 (N): HA 4.761 4.761 4.962 -0.201 RESID 8 (N): CA 50.116 50.116 51.059 -0.944 RESID 8 (N): CB 39.010 39.010 39.317 -0.307 RESID 8 (N): H 8.420 8.420 8.328 0.092 RESID 9 (I): N 119.750 119.750 119.416 0.334 RESID 9 (I): HA 3.968 3.968 4.024 -0.056 RESID 9 (I): CA 63.440 63.440 63.133 0.307 RESID 9 (I): CB 38.455 38.455 38.267 0.188 RESID 9 (I): H 8.603 8.603 8.493 0.110 RESID 10 (N): N 117.730 117.730 116.450 1.280 RESID 10 (N): HA 4.857 4.857 4.682 0.175 RESID 10 (N): CA 52.584 52.584 53.163 -0.579 RESID 10 (N): CB 38.816 38.816 38.825 -0.009 RESID 10 (N): H 7.239 7.239 7.775 -0.536 RESID 11 (E): N 111.489 111.489 115.483 -3.994 RESID 11 (E): HA 3.492 3.492 3.898 -0.406 RESID 11 (E): CA 58.131 58.131 57.579 0.552 RESID 11 (E): CB 25.794 25.794 27.019 -1.225 RESID 11 (E): H 8.203 8.203 8.294 -0.091 RESID 12 (V): N 120.210 120.210 119.433 0.777 RESID 12 (V): HA 3.951 3.951 4.229 -0.278 RESID 12 (V): CA 61.069 61.069 61.248 -0.179 RESID 12 (V): CB 32.697 32.697 33.190 -0.493 RESID 12 (V): H 7.541 7.541 8.658 -1.117 RESID 13 (V): N 125.991 125.991 129.273 -3.282 RESID 13 (V): HA 3.987 3.987 3.986 0.001 RESID 13 (V): CA 63.862 63.862 64.418 -0.556 RESID 13 (V): CB 30.944 30.944 31.619 -0.675 RESID 13 (V): H 8.488 8.488 8.758 -0.270 RESID 14 (I): N 121.875 121.875 123.321 -1.446 RESID 14 (I): HA 4.553 4.553 4.606 -0.053 RESID 14 (I): CA 61.021 61.021 60.652 0.369 RESID 14 (I): CB 39.529 39.529 38.865 0.664 RESID 14 (I): H 9.172 9.172 8.997 0.175 RESID 15 (A): N 123.505 123.505 122.214 1.291 RESID 15 (A): HA 4.578 4.578 4.824 -0.246 RESID 15 (A): CA 52.317 52.317 51.519 0.798 RESID 15 (A): CB 22.578 22.578 21.945 0.633 RESID 15 (A): H 7.921 7.921 7.922 -0.001 RESID 16 (T): N 114.399 114.399 113.038 1.361 RESID 16 (T): HA 5.662 5.662 5.453 0.209 RESID 16 (T): CA 59.540 59.540 60.634 -1.094 RESID 16 (T): CB 70.587 70.587 71.492 -0.905 RESID 16 (T): H 8.542 8.542 8.400 0.142 RESID 17 (G): N 111.198 111.198 111.027 0.171 RESID 17 (G): CA 44.935 44.935 43.813 1.122 RESID 17 (G): H 8.652 8.652 8.687 -0.035 RESID 18 (C): N 121.320 121.320 119.233 2.087 RESID 18 (C): HA 4.900 4.900 4.586 0.314 RESID 18 (C): CA 53.478 53.478 58.259 -4.781 RESID 18 (C): CB 38.950 38.950 27.615 11.335 RESID 18 (C): H 8.614 8.614 8.319 0.295 RESID 19 (V): N 131.277 131.277 127.702 3.575 RESID 19 (V): HA 3.933 3.933 4.586 -0.653 RESID 19 (V): CA 59.593 59.593 59.339 0.254 RESID 19 (V): CB 33.295 33.295 33.769 -0.474 RESID 19 (V): H 9.171 9.171 8.983 0.188 RESID 20 (P): HA 3.986 3.986 4.504 -0.518 RESID 20 (P): CA 62.240 62.240 62.747 -0.507 RESID 20 (P): CB 31.967 31.967 32.272 -0.305 RESID 21 (A): N 127.536 127.536 125.567 1.969 RESID 21 (A): HA 3.858 3.858 4.100 -0.242 RESID 21 (A): CA 53.423 53.423 53.215 0.207 RESID 21 (A): CB 17.541 17.541 18.567 -1.026 RESID 21 (A): H 8.236 8.236 8.297 -0.061 RESID 22 (G): N 114.694 114.694 112.618 2.076 RESID 22 (G): CA 45.765 45.765 45.385 0.380 RESID 22 (G): H 7.193 7.193 8.011 -0.818 RESID 23 (G): N 110.578 110.578 107.533 3.045 RESID 23 (G): CA 44.078 44.078 43.413 0.665 RESID 23 (G): H 8.221 8.221 8.213 0.008 RESID 24 (N): N 115.603 115.603 116.167 -0.564 RESID 24 (N): HA 5.548 5.548 4.873 0.675 RESID 24 (N): CA 51.341 51.341 52.203 -0.862 RESID 24 (N): CB 42.173 42.173 41.736 0.437 RESID 24 (N): H 8.301 8.301 8.410 -0.109 RESID 25 (L): N 119.164 119.164 121.953 -2.789 RESID 25 (L): HA 4.421 4.421 4.812 -0.391 RESID 25 (L): CA 54.643 54.643 54.565 0.078 RESID 25 (L): CB 49.271 49.271 45.982 3.289 RESID 25 (L): H 8.899 8.899 8.856 0.043 RESID 26 (I): N 126.281 126.281 123.649 2.632 RESID 26 (I): HA 4.608 4.608 4.528 0.080 RESID 26 (I): CA 60.721 60.721 60.594 0.127 RESID 26 (I): CB 37.463 37.463 38.721 -1.258 RESID 26 (I): H 8.268 8.268 8.399 -0.131 RESID 27 (I): N 129.850 129.850 129.724 0.126 RESID 27 (I): HA 4.143 4.143 4.215 -0.072 RESID 27 (I): CA 60.421 60.421 60.559 -0.138 RESID 27 (I): CB 39.969 39.969 39.389 0.580 RESID 27 (I): H 9.225 9.225 8.937 0.288 RESID 28 (R): N 128.111 128.111 128.686 -0.575 RESID 28 (R): HA 4.029 4.029 4.318 -0.289 RESID 28 (R): CA 56.030 56.030 55.352 0.678 RESID 28 (R): CB 30.085 30.085 30.014 0.071 RESID 28 (R): H 8.598 8.598 8.821 -0.223 RESID 29 (V): N 125.854 125.854 126.820 -0.966 RESID 29 (V): HA 3.812 3.812 4.138 -0.326 RESID 29 (V): CA 60.972 60.972 60.747 0.225 RESID 29 (V): CB 30.479 30.479 30.498 -0.019 RESID 29 (V): H 8.227 8.227 8.183 0.044 RESID 30 (G): N 112.077 112.077 118.151 -6.074 RESID 30 (G): CA 45.457 45.457 45.562 -0.105 RESID 30 (G): H 8.228 8.228 7.890 0.338 RESID 31 (S): N 116.389 116.389 117.395 -1.006 RESID 31 (S): HA 4.412 4.412 4.546 -0.134 RESID 31 (S): CA 57.774 57.774 58.264 -0.490 RESID 31 (S): CB 63.531 63.531 63.542 -0.011 RESID 31 (S): H 8.846 8.846 8.453 0.393 RESID 32 (D): N 117.859 117.859 121.922 -4.063 RESID 32 (D): HA 4.710 4.710 4.783 -0.073 RESID 32 (D): CA 54.633 54.633 55.773 -1.140 RESID 32 (D): CB 43.282 43.282 42.276 1.006 RESID 32 (D): H 8.170 8.170 7.809 0.361 RESID 33 (H): N 112.292 112.292 116.038 -3.746 RESID 33 (H): HA 4.873 4.873 4.607 0.266 RESID 33 (H): CA 55.121 55.121 56.033 -0.912 RESID 33 (H): CB 29.058 29.058 32.544 -3.486 RESID 33 (H): H 7.414 7.414 7.813 -0.399 RESID 34 (S): N 113.513 113.513 114.351 -0.838 RESID 34 (S): HA 4.833 4.833 4.933 -0.100 RESID 34 (S): CA 56.411 56.411 57.472 -1.061 RESID 34 (S): CB 66.064 66.064 65.685 0.379 RESID 34 (S): H 8.231 8.231 7.858 0.373 RESID 35 (Y): N 117.665 117.665 120.764 -3.099 RESID 35 (Y): HA 5.053 5.053 4.843 0.210 RESID 35 (Y): CA 54.855 54.855 56.746 -1.891 RESID 35 (Y): CB 43.014 43.014 41.667 1.347 RESID 35 (Y): H 8.550 8.550 8.895 -0.345 RESID 36 (L): N 125.141 125.141 124.170 0.971 RESID 36 (L): HA 4.695 4.695 4.425 0.270 RESID 36 (L): CA 54.334 54.334 55.045 -0.711 RESID 36 (L): CB 41.134 41.134 42.753 -1.619 RESID 36 (L): H 8.727 8.727 9.058 -0.331 RESID 37 (I): N 128.082 128.082 127.079 1.003 RESID 37 (I): HA 4.607 4.607 5.192 -0.585 RESID 37 (I): CA 57.248 57.248 58.488 -1.240 RESID 37 (I): CB 36.877 36.877 38.952 -2.075 RESID 37 (I): H 8.784 8.784 9.190 -0.406 RESID 38 (R): N 123.179 123.179 125.493 -2.314 RESID 38 (R): HA 4.899 4.899 4.904 -0.005 RESID 38 (R): CA 53.903 53.903 53.889 0.014 RESID 38 (R): CB 30.846 30.846 34.426 -3.580 RESID 38 (R): H 8.969 8.969 9.034 -0.065 RESID 39 (A): N 121.356 121.356 122.648 -1.292 RESID 39 (A): HA 5.484 5.484 5.478 0.006 RESID 39 (A): CA 49.469 49.469 49.726 -0.257 RESID 39 (A): CB 23.163 23.163 22.497 0.666 RESID 39 (A): H 8.351 8.351 8.549 -0.198 RESID 40 (T): N 112.928 112.928 111.421 1.507 RESID 40 (T): HA 4.579 4.579 4.628 -0.049 RESID 40 (T): CA 60.520 60.520 60.012 0.508 RESID 40 (T): CB 71.257 71.257 70.581 0.676 RESID 40 (T): H 8.937 8.937 8.076 0.861 RESID 41 (V): N 116.259 116.259 119.397 -3.138 RESID 41 (V): HA 3.725 3.725 3.872 -0.147 RESID 41 (V): CA 65.196 65.196 64.650 0.546 RESID 41 (V): CB 31.015 31.015 31.541 -0.526 RESID 41 (V): H 8.803 8.803 8.564 0.239 RESID 42 (S): N 112.207 112.207 113.839 -1.632 RESID 42 (S): HA 4.574 4.574 4.531 0.043 RESID 42 (S): CA 56.921 56.921 57.906 -0.985 RESID 42 (S): CB 62.406 62.406 63.524 -1.118 RESID 42 (S): H 7.437 7.437 7.631 -0.194 RESID 43 (C): N 111.198 111.198 120.281 -9.083 RESID 43 (C): HA 4.306 4.306 4.188 0.118 RESID 43 (C): CA 53.508 53.508 59.479 -5.971 RESID 43 (C): CB 31.318 31.318 25.434 5.884 RESID 43 (C): H 7.992 7.992 7.817 0.175 RESID 44 (G): N 107.572 107.572 112.485 -4.913 RESID 44 (G): CA 45.624 45.624 44.069 1.555 RESID 44 (G): H 8.260 8.260 8.022 0.238 RESID 45 (L): N 128.666 128.666 125.019 3.647 RESID 45 (L): HA 5.513 5.513 4.170 1.343 RESID 45 (L): CA 53.520 53.520 56.536 -3.016 RESID 45 (L): CB 44.660 44.660 41.955 2.705 RESID 45 (L): H 8.872 8.872 8.761 0.111 RESID 46 (S): N 112.566 112.566 116.315 -3.749 RESID 46 (S): HA 4.450 4.450 4.689 -0.239 RESID 46 (S): CA 57.131 57.131 57.732 -0.601 RESID 46 (S): CB 65.678 65.678 65.609 0.069 RESID 46 (S): H 8.842 8.842 8.236 0.606 RESID 47 (L): N 122.920 122.920 122.177 0.743 RESID 47 (L): HA 4.371 4.371 5.149 -0.778 RESID 47 (L): CA 53.414 53.414 53.397 0.017 RESID 47 (L): CB 42.524 42.524 44.852 -2.328 RESID 47 (L): H 8.725 8.725 8.313 0.412 RESID 48 (N): N 124.391 124.391 124.294 0.097 RESID 48 (N): HA 4.329 4.329 4.764 -0.435 RESID 48 (N): CA 51.800 51.800 52.924 -1.124 RESID 48 (N): CB 40.404 40.404 38.916 1.488 RESID 48 (N): H 8.244 8.244 7.991 0.253 RESID 49 (P): HA 4.400 4.400 4.468 -0.068 RESID 49 (P): CA 64.435 64.435 64.580 -0.145 RESID 49 (P): CB 31.733 31.733 32.135 -0.402 RESID 50 (S): N 111.068 111.068 112.231 -1.163 RESID 50 (S): HA 4.650 4.650 4.375 0.275 RESID 50 (S): CA 58.921 58.921 58.806 0.115 RESID 50 (S): CB 63.136 63.136 63.270 -0.134 RESID 50 (S): H 7.503 7.503 8.345 -0.842 RESID 51 (Q): N 120.950 120.950 118.958 1.992 RESID 51 (Q): HA 4.675 4.675 4.560 0.115 RESID 51 (Q): CA 55.021 55.021 54.174 0.847 RESID 51 (Q): CB 33.062 33.062 32.787 0.275 RESID 51 (Q): H 8.227 8.227 7.278 0.949 RESID 52 (S): N 111.494 111.494 114.358 -2.864 RESID 52 (S): HA 4.491 4.491 4.645 -0.154 RESID 52 (S): CA 56.428 56.428 57.663 -1.235 RESID 52 (S): CB 65.576 65.576 65.108 0.468 RESID 52 (S): H 7.640 7.640 8.164 -0.524 RESID 53 (F): N 120.440 120.440 122.845 -2.405 RESID 53 (F): HA 4.406 4.406 4.302 0.104 RESID 53 (F): CA 60.287 60.287 59.153 1.134 RESID 53 (F): CB 39.905 39.905 39.163 0.742 RESID 53 (F): H 8.275 8.275 8.291 -0.016 RESID 54 (I): N 117.110 117.110 116.966 0.144 RESID 54 (I): HA 4.639 4.639 4.559 0.080 RESID 54 (I): CA 59.721 59.721 60.369 -0.648 RESID 54 (I): CB 41.361 41.361 41.689 -0.328 RESID 54 (I): H 8.445 8.445 7.905 0.540 RESID 55 (N): N 113.121 113.121 118.232 -5.111 RESID 55 (N): HA 4.289 4.289 4.413 -0.124 RESID 55 (N): CA 54.121 54.121 54.673 -0.552 RESID 55 (N): CB 37.095 37.095 37.914 -0.820 RESID 55 (N): H 8.889 8.889 9.264 -0.375 RESID 56 (G): N 107.932 107.932 101.414 6.518 RESID 56 (G): CA 45.800 45.800 45.296 0.504 RESID 56 (G): H 8.893 8.893 8.379 0.514 RESID 57 (E): N 119.260 119.260 121.314 -2.054 RESID 57 (E): HA 4.560 4.560 4.461 0.099 RESID 57 (E): CA 55.671 55.671 58.007 -2.336 RESID 57 (E): CB 30.016 30.016 30.309 -0.293 RESID 57 (E): H 7.594 7.594 7.996 -0.402 RESID 58 (S): N 109.893 109.893 112.541 -2.648 RESID 58 (S): HA 2.958 2.958 4.158 -1.200 RESID 58 (S): CA 56.966 56.966 57.257 -0.291 RESID 58 (S): CB 64.747 64.747 65.450 -0.702 RESID 58 (S): H 8.219 8.219 8.840 -0.621 RESID 59 (L): N 120.210 120.210 121.303 -1.093 RESID 59 (L): HA 5.089 5.089 5.007 0.082 RESID 59 (L): CA 52.828 52.828 53.579 -0.751 RESID 59 (L): CB 46.525 46.525 45.266 1.259 RESID 59 (L): H 7.628 7.628 8.276 -0.648 RESID 60 (A): N 127.751 127.751 125.654 2.097 RESID 60 (A): HA 4.671 4.671 4.603 0.068 RESID 60 (A): CA 50.721 50.721 51.213 -0.492 RESID 60 (A): CB 23.163 23.163 22.320 0.843 RESID 60 (A): H 9.310 9.310 8.734 0.576 RESID 61 (S): N 114.104 114.104 115.114 -1.010 RESID 61 (S): HA 4.618 4.618 4.554 0.064 RESID 61 (S): CA 58.021 58.021 58.267 -0.246 RESID 61 (S): CB 63.134 63.134 63.598 -0.464 RESID 61 (S): H 8.644 8.644 8.468 0.176 RESID 62 (G): N 112.403 112.403 111.615 0.788 RESID 62 (G): CA 44.473 44.473 44.565 -0.092 RESID 62 (G): H 8.094 8.094 8.400 -0.306 RESID 63 (G): N 108.718 108.718 109.321 -0.603 RESID 63 (G): CA 43.971 43.971 44.731 -0.760 RESID 63 (G): H 7.960 7.960 7.793 0.167 RESID 64 (R): N 122.466 122.466 121.157 1.309 RESID 64 (R): HA 5.018 5.018 4.743 0.275 RESID 64 (R): CA 54.717 54.717 55.007 -0.290 RESID 64 (R): CB 31.111 31.111 31.963 -0.852 RESID 64 (R): H 8.687 8.687 8.182 0.505 N HA C CA CB H RESID 3 (T): 1.650 -0.150 ----- 1.252 -1.821 0.233 RESID 4 (A): 4.573 0.016 ----- -1.222 0.681 0.670 RESID 5 (N): -2.935 0.043 ----- -1.228 -0.242 -0.221 RESID 6 (I): -3.220 0.222 ----- -3.101 -2.638 -0.081 RESID 7 (L): 0.979 0.041 ----- -0.667 -0.665 0.205 RESID 8 (N): -2.504 -0.201 ----- -0.944 -0.307 0.092 RESID 9 (I): 0.334 -0.056 ----- 0.307 0.188 0.110 RESID 10 (N): 1.280 0.175 ----- -0.579 -0.009 -0.536 RESID 11 (E): -3.994 -0.406 ----- 0.552 -1.225 -0.091 RESID 12 (V): 0.777 -0.278 ----- -0.179 -0.493 -1.117 RESID 13 (V): -3.282 0.001 ----- -0.556 -0.675 -0.270 RESID 14 (I): -1.446 -0.053 ----- 0.369 0.664 0.175 RESID 15 (A): 1.291 -0.246 ----- 0.798 0.633 -0.001 RESID 16 (T): 1.361 0.209 ----- -1.094 -0.905 0.142 RESID 17 (G): 0.171 ----- ----- 1.122 ----- -0.035 RESID 18 (C): 2.087 0.314 ----- -4.781 11.335 0.295 RESID 19 (V): 3.575 -0.653 ----- 0.254 -0.474 0.188 RESID 20 (P): ----- -0.518 ----- -0.507 -0.305 ----- RESID 21 (A): 1.969 -0.242 ----- 0.207 -1.026 -0.061 RESID 22 (G): 2.076 ----- ----- 0.380 ----- -0.818 RESID 23 (G): 3.045 ----- ----- 0.665 ----- 0.008 RESID 24 (N): -0.564 0.675 ----- -0.862 0.437 -0.109 RESID 25 (L): -2.789 -0.391 ----- 0.078 3.289 0.043 RESID 26 (I): 2.632 0.080 ----- 0.127 -1.258 -0.131 RESID 27 (I): 0.126 -0.072 ----- -0.138 0.580 0.288 RESID 28 (R): -0.575 -0.289 ----- 0.678 0.071 -0.223 RESID 29 (V): -0.966 -0.326 ----- 0.225 -0.019 0.044 RESID 30 (G): -6.074 ----- ----- -0.105 ----- 0.338 RESID 31 (S): -1.006 -0.134 ----- -0.490 -0.011 0.393 RESID 32 (D): -4.063 -0.073 ----- -1.140 1.006 0.361 RESID 33 (H): -3.746 0.266 ----- -0.912 -3.486 -0.399 RESID 34 (S): -0.838 -0.100 ----- -1.061 0.379 0.373 RESID 35 (Y): -3.099 0.210 ----- -1.891 1.347 -0.345 RESID 36 (L): 0.971 0.270 ----- -0.711 -1.619 -0.331 RESID 37 (I): 1.003 -0.585 ----- -1.240 -2.075 -0.406 RESID 38 (R): -2.314 -0.005 ----- 0.014 -3.580 -0.065 RESID 39 (A): -1.292 0.006 ----- -0.257 0.666 -0.198 RESID 40 (T): 1.507 -0.049 ----- 0.508 0.676 0.861 RESID 41 (V): -3.138 -0.147 ----- 0.546 -0.526 0.239 RESID 42 (S): -1.632 0.043 ----- -0.985 -1.118 -0.194 RESID 43 (C): -9.083 0.118 ----- -5.971 5.884 0.175 RESID 44 (G): -4.913 ----- ----- 1.555 ----- 0.238 RESID 45 (L): 3.647 1.343 ----- -3.016 2.705 0.111 RESID 46 (S): -3.749 -0.239 ----- -0.601 0.069 0.606 RESID 47 (L): 0.743 -0.778 ----- 0.017 -2.328 0.412 RESID 48 (N): 0.097 -0.435 ----- -1.124 1.488 0.253 RESID 49 (P): ----- -0.068 ----- -0.145 -0.402 ----- RESID 50 (S): -1.163 0.275 ----- 0.115 -0.134 -0.842 RESID 51 (Q): 1.992 0.115 ----- 0.847 0.275 0.949 RESID 52 (S): -2.864 -0.154 ----- -1.235 0.468 -0.524 RESID 53 (F): -2.405 0.104 ----- 1.134 0.742 -0.016 RESID 54 (I): 0.144 0.080 ----- -0.648 -0.328 0.540 RESID 55 (N): -5.111 -0.124 ----- -0.552 -0.820 -0.375 RESID 56 (G): 6.518 ----- ----- 0.504 ----- 0.514 RESID 57 (E): -2.054 0.099 ----- -2.336 -0.293 -0.402 RESID 58 (S): -2.648 -1.200 ----- -0.291 -0.702 -0.621 RESID 59 (L): -1.093 0.082 ----- -0.751 1.259 -0.648 RESID 60 (A): 2.097 0.068 ----- -0.492 0.843 0.576 RESID 61 (S): -1.010 0.064 ----- -0.246 -0.464 0.176 RESID 62 (G): 0.788 ----- ----- -0.092 ----- -0.306 RESID 63 (G): -0.603 ----- ----- -0.760 ----- 0.167 RESID 64 (R): 1.309 0.275 ----- -0.290 -0.852 0.505 DATA CS_STAT_INFO N RMS: 2.808 ppm Count: 61 Average Difference: 0.618 +/- 2.762 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 71 Average Difference: 0.053 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.520 ppm Count: 63 Average Difference: 0.577 +/- 1.417 ppm DATA CS_STAT_INFO CB RMS: 2.550 ppm Count: 55 Average Difference: -0.277 +/- 2.558 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 61 Average Difference: -0.016 +/- 0.412 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.710 119.710 118.299 1.411 RESID 2 (C): HA 4.995 4.995 5.242 -0.247 RESID 2 (C): CA 53.145 53.145 57.901 -4.756 RESID 2 (C): CB 39.052 39.052 31.341 7.711 RESID 2 (C): H 8.795 8.795 9.110 -0.315 RESID 3 (T): N 125.371 125.371 119.395 5.976 RESID 3 (T): HA 4.414 4.414 4.820 -0.406 RESID 3 (T): CA 64.657 64.657 61.722 2.935 RESID 3 (T): CB 67.799 67.799 70.941 -3.141 RESID 3 (T): H 8.661 8.661 8.230 0.431 RESID 4 (A): N 134.190 134.190 129.135 5.055 RESID 4 (A): HA 4.696 4.696 4.733 -0.037 RESID 4 (A): CA 49.089 49.089 50.187 -1.098 RESID 4 (A): CB 22.500 22.500 21.703 0.797 RESID 4 (A): H 9.399 9.399 8.772 0.627 RESID 5 (N): N 118.868 118.868 121.638 -2.770 RESID 5 (N): HA 5.501 5.501 5.493 0.008 RESID 5 (N): CA 50.594 50.594 51.856 -1.262 RESID 5 (N): CB 40.703 40.703 41.653 -0.950 RESID 5 (N): H 8.835 8.835 8.908 -0.073 RESID 6 (I): N 121.385 121.385 124.196 -2.811 RESID 6 (I): HA 5.030 5.030 4.891 0.139 RESID 6 (I): CA 56.452 56.452 59.395 -2.943 RESID 6 (I): CB 35.576 35.576 38.576 -3.000 RESID 6 (I): H 8.916 8.916 8.990 -0.074 RESID 7 (L): N 127.946 127.946 126.520 1.426 RESID 7 (L): HA 5.171 5.171 5.209 -0.038 RESID 7 (L): CA 52.431 52.431 53.113 -0.682 RESID 7 (L): CB 43.684 43.684 44.576 -0.892 RESID 7 (L): H 9.021 9.021 8.858 0.163 RESID 8 (N): N 115.019 115.019 117.592 -2.573 RESID 8 (N): HA 4.761 4.761 4.931 -0.170 RESID 8 (N): CA 50.116 50.116 51.057 -0.941 RESID 8 (N): CB 39.010 39.010 39.279 -0.269 RESID 8 (N): H 8.420 8.420 8.350 0.070 RESID 9 (I): N 119.750 119.750 119.381 0.369 RESID 9 (I): HA 3.968 3.968 4.009 -0.041 RESID 9 (I): CA 63.440 63.440 63.103 0.337 RESID 9 (I): CB 38.455 38.455 38.277 0.178 RESID 9 (I): H 8.603 8.603 8.555 0.048 RESID 10 (N): N 117.730 117.730 116.457 1.273 RESID 10 (N): HA 4.857 4.857 4.673 0.184 RESID 10 (N): CA 52.584 52.584 53.149 -0.565 RESID 10 (N): CB 38.816 38.816 38.777 0.039 RESID 10 (N): H 7.239 7.239 7.755 -0.516 RESID 11 (E): N 111.489 111.489 114.919 -3.430 RESID 11 (E): HA 3.492 3.492 3.853 -0.361 RESID 11 (E): CA 58.131 58.131 57.610 0.521 RESID 11 (E): CB 25.794 25.794 27.074 -1.280 RESID 11 (E): H 8.203 8.203 8.271 -0.068 RESID 12 (V): N 120.210 120.210 119.728 0.482 RESID 12 (V): HA 3.951 3.951 4.200 -0.249 RESID 12 (V): CA 61.069 61.069 61.745 -0.676 RESID 12 (V): CB 32.697 32.697 32.885 -0.188 RESID 12 (V): H 7.541 7.541 8.587 -1.046 RESID 13 (V): N 125.991 125.991 129.568 -3.577 RESID 13 (V): HA 3.987 3.987 3.986 0.001 RESID 13 (V): CA 63.862 63.862 64.511 -0.649 RESID 13 (V): CB 30.944 30.944 31.565 -0.621 RESID 13 (V): H 8.488 8.488 8.663 -0.175 RESID 14 (I): N 121.875 121.875 123.476 -1.601 RESID 14 (I): HA 4.553 4.553 4.609 -0.056 RESID 14 (I): CA 61.021 61.021 60.686 0.335 RESID 14 (I): CB 39.529 39.529 38.937 0.592 RESID 14 (I): H 9.172 9.172 9.097 0.075 RESID 15 (A): N 123.505 123.505 122.948 0.557 RESID 15 (A): HA 4.578 4.578 4.853 -0.275 RESID 15 (A): CA 52.317 52.317 51.746 0.571 RESID 15 (A): CB 22.578 22.578 22.019 0.559 RESID 15 (A): H 7.921 7.921 8.008 -0.087 RESID 16 (T): N 114.399 114.399 113.086 1.313 RESID 16 (T): HA 5.662 5.662 5.403 0.259 RESID 16 (T): CA 59.540 59.540 60.709 -1.169 RESID 16 (T): CB 70.587 70.587 71.493 -0.906 RESID 16 (T): H 8.542 8.542 8.402 0.140 RESID 17 (G): N 111.198 111.198 112.091 -0.893 RESID 17 (G): CA 44.935 44.935 43.423 1.512 RESID 17 (G): H 8.652 8.652 8.832 -0.180 RESID 18 (C): N 121.320 121.320 120.188 1.132 RESID 18 (C): HA 4.900 4.900 5.136 -0.236 RESID 18 (C): CA 53.478 53.478 58.143 -4.665 RESID 18 (C): CB 38.950 38.950 27.806 11.144 RESID 18 (C): H 8.614 8.614 8.567 0.047 RESID 19 (V): N 131.277 131.277 128.493 2.784 RESID 19 (V): HA 3.933 3.933 4.590 -0.657 RESID 19 (V): CA 59.593 59.593 59.028 0.565 RESID 19 (V): CB 33.295 33.295 33.673 -0.378 RESID 19 (V): H 9.171 9.171 8.932 0.239 RESID 20 (P): HA 3.986 3.986 4.673 -0.687 RESID 20 (P): CA 62.240 62.240 62.016 0.225 RESID 20 (P): CB 31.967 31.967 31.970 -0.003 RESID 21 (A): N 127.536 127.536 124.606 2.930 RESID 21 (A): HA 3.858 3.858 3.957 -0.099 RESID 21 (A): CA 53.423 53.423 52.923 0.500 RESID 21 (A): CB 17.541 17.541 18.587 -1.046 RESID 21 (A): H 8.236 8.236 7.946 0.290 RESID 22 (G): N 114.694 114.694 111.989 2.705 RESID 22 (G): CA 45.765 45.765 45.417 0.348 RESID 22 (G): H 7.193 7.193 8.217 -1.024 RESID 23 (G): N 110.578 110.578 108.670 1.908 RESID 23 (G): CA 44.078 44.078 43.832 0.246 RESID 23 (G): H 8.221 8.221 8.197 0.024 RESID 24 (N): N 115.603 115.603 115.582 0.021 RESID 24 (N): HA 5.548 5.548 5.206 0.342 RESID 24 (N): CA 51.341 51.341 52.840 -1.499 RESID 24 (N): CB 42.173 42.173 42.180 -0.007 RESID 24 (N): H 8.301 8.301 8.348 -0.047 RESID 25 (L): N 119.164 119.164 120.461 -1.297 RESID 25 (L): HA 4.421 4.421 4.879 -0.458 RESID 25 (L): CA 54.643 54.643 54.166 0.477 RESID 25 (L): CB 49.271 49.271 46.263 3.008 RESID 25 (L): H 8.899 8.899 8.921 -0.022 RESID 26 (I): N 126.281 126.281 123.265 3.016 RESID 26 (I): HA 4.608 4.608 4.143 0.465 RESID 26 (I): CA 60.721 60.721 61.347 -0.626 RESID 26 (I): CB 37.463 37.463 38.066 -0.603 RESID 26 (I): H 8.268 8.268 8.412 -0.144 RESID 27 (I): N 129.850 129.850 129.891 -0.041 RESID 27 (I): HA 4.143 4.143 4.301 -0.158 RESID 27 (I): CA 60.421 60.421 60.405 0.016 RESID 27 (I): CB 39.969 39.969 39.666 0.303 RESID 27 (I): H 9.225 9.225 8.770 0.455 RESID 28 (R): N 128.111 128.111 128.514 -0.403 RESID 28 (R): HA 4.029 4.029 4.325 -0.296 RESID 28 (R): CA 56.030 56.030 55.536 0.494 RESID 28 (R): CB 30.085 30.085 29.642 0.443 RESID 28 (R): H 8.598 8.598 8.640 -0.042 RESID 29 (V): N 125.854 125.854 124.108 1.746 RESID 29 (V): HA 3.812 3.812 4.139 -0.327 RESID 29 (V): CA 60.972 60.972 61.951 -0.979 RESID 29 (V): CB 30.479 30.479 32.953 -2.474 RESID 29 (V): H 8.227 8.227 8.047 0.180 RESID 30 (G): N 112.077 112.077 110.966 1.111 RESID 30 (G): CA 45.457 45.457 45.997 -0.540 RESID 30 (G): H 8.228 8.228 8.950 -0.722 RESID 31 (S): N 116.389 116.389 116.377 0.012 RESID 31 (S): HA 4.412 4.412 4.589 -0.177 RESID 31 (S): CA 57.774 57.774 56.976 0.798 RESID 31 (S): CB 63.531 63.531 63.227 0.303 RESID 31 (S): H 8.846 8.846 7.871 0.975 RESID 32 (D): N 117.859 117.859 118.759 -0.900 RESID 32 (D): HA 4.710 4.710 4.335 0.375 RESID 32 (D): CA 54.633 54.633 55.426 -0.793 RESID 32 (D): CB 43.282 43.282 39.932 3.350 RESID 32 (D): H 8.170 8.170 8.593 -0.423 RESID 33 (H): N 112.292 112.292 116.018 -3.726 RESID 33 (H): HA 4.873 4.873 4.791 0.082 RESID 33 (H): CA 55.121 55.121 54.758 0.363 RESID 33 (H): CB 29.058 29.058 33.204 -4.146 RESID 33 (H): H 7.414 7.414 7.541 -0.127 RESID 34 (S): N 113.513 113.513 114.578 -1.065 RESID 34 (S): HA 4.833 4.833 4.903 -0.070 RESID 34 (S): CA 56.411 56.411 57.533 -1.123 RESID 34 (S): CB 66.064 66.064 66.044 0.020 RESID 34 (S): H 8.231 8.231 8.069 0.162 RESID 35 (Y): N 117.665 117.665 121.615 -3.950 RESID 35 (Y): HA 5.053 5.053 4.667 0.386 RESID 35 (Y): CA 54.855 54.855 56.796 -1.941 RESID 35 (Y): CB 43.014 43.014 41.439 1.575 RESID 35 (Y): H 8.550 8.550 8.910 -0.360 RESID 36 (L): N 125.141 125.141 124.711 0.430 RESID 36 (L): HA 4.695 4.695 4.562 0.133 RESID 36 (L): CA 54.334 54.334 54.942 -0.608 RESID 36 (L): CB 41.134 41.134 43.087 -1.953 RESID 36 (L): H 8.727 8.727 8.832 -0.105 RESID 37 (I): N 128.082 128.082 126.080 2.002 RESID 37 (I): HA 4.607 4.607 5.170 -0.563 RESID 37 (I): CA 57.248 57.248 58.675 -1.427 RESID 37 (I): CB 36.877 36.877 40.192 -3.315 RESID 37 (I): H 8.784 8.784 9.065 -0.281 RESID 38 (R): N 123.179 123.179 124.823 -1.644 RESID 38 (R): HA 4.899 4.899 5.125 -0.226 RESID 38 (R): CA 53.903 53.903 53.741 0.162 RESID 38 (R): CB 30.846 30.846 34.247 -3.401 RESID 38 (R): H 8.969 8.969 8.917 0.052 RESID 39 (A): N 121.356 121.356 124.294 -2.938 RESID 39 (A): HA 5.484 5.484 5.334 0.150 RESID 39 (A): CA 49.469 49.469 50.027 -0.558 RESID 39 (A): CB 23.163 23.163 22.480 0.683 RESID 39 (A): H 8.351 8.351 8.599 -0.248 RESID 40 (T): N 112.928 112.928 112.456 0.472 RESID 40 (T): HA 4.579 4.579 4.530 0.049 RESID 40 (T): CA 60.520 60.520 60.312 0.208 RESID 40 (T): CB 71.257 71.257 70.014 1.243 RESID 40 (T): H 8.937 8.937 8.057 0.880 RESID 41 (V): N 116.259 116.259 119.641 -3.382 RESID 41 (V): HA 3.725 3.725 3.877 -0.152 RESID 41 (V): CA 65.196 65.196 64.795 0.401 RESID 41 (V): CB 31.015 31.015 31.519 -0.504 RESID 41 (V): H 8.803 8.803 8.507 0.296 RESID 42 (S): N 112.207 112.207 114.088 -1.881 RESID 42 (S): HA 4.574 4.574 4.514 0.060 RESID 42 (S): CA 56.921 56.921 57.824 -0.903 RESID 42 (S): CB 62.406 62.406 63.649 -1.243 RESID 42 (S): H 7.437 7.437 7.692 -0.255 RESID 43 (C): N 111.198 111.198 120.336 -9.138 RESID 43 (C): HA 4.306 4.306 4.196 0.110 RESID 43 (C): CA 53.508 53.508 59.715 -6.207 RESID 43 (C): CB 31.318 31.318 25.144 6.174 RESID 43 (C): H 7.992 7.992 7.870 0.122 RESID 44 (G): N 107.572 107.572 112.628 -5.056 RESID 44 (G): CA 45.624 45.624 44.191 1.433 RESID 44 (G): H 8.260 8.260 7.996 0.264 RESID 45 (L): N 128.666 128.666 125.679 2.987 RESID 45 (L): HA 5.513 5.513 4.247 1.266 RESID 45 (L): CA 53.520 53.520 56.354 -2.834 RESID 45 (L): CB 44.660 44.660 42.689 1.971 RESID 45 (L): H 8.872 8.872 8.751 0.121 RESID 46 (S): N 112.566 112.566 116.574 -4.008 RESID 46 (S): HA 4.450 4.450 4.665 -0.215 RESID 46 (S): CA 57.131 57.131 57.389 -0.258 RESID 46 (S): CB 65.678 65.678 65.888 -0.210 RESID 46 (S): H 8.842 8.842 8.131 0.711 RESID 47 (L): N 122.920 122.920 124.154 -1.234 RESID 47 (L): HA 4.371 4.371 4.913 -0.542 RESID 47 (L): CA 53.414 53.414 53.415 -0.001 RESID 47 (L): CB 42.524 42.524 43.717 -1.193 RESID 47 (L): H 8.725 8.725 8.456 0.269 RESID 48 (N): N 124.391 124.391 124.669 -0.278 RESID 48 (N): HA 4.329 4.329 4.769 -0.440 RESID 48 (N): CA 51.800 51.800 53.163 -1.363 RESID 48 (N): CB 40.404 40.404 38.936 1.468 RESID 48 (N): H 8.244 8.244 7.959 0.285 RESID 49 (P): HA 4.400 4.400 4.471 -0.071 RESID 49 (P): CA 64.435 64.435 64.867 -0.432 RESID 49 (P): CB 31.733 31.733 31.972 -0.239 RESID 50 (S): N 111.068 111.068 112.767 -1.699 RESID 50 (S): HA 4.650 4.650 4.243 0.407 RESID 50 (S): CA 58.921 58.921 60.111 -1.190 RESID 50 (S): CB 63.136 63.136 63.413 -0.277 RESID 50 (S): H 7.503 7.503 8.580 -1.077 RESID 51 (Q): N 120.950 120.950 118.387 2.563 RESID 51 (Q): HA 4.675 4.675 4.524 0.151 RESID 51 (Q): CA 55.021 55.021 54.681 0.340 RESID 51 (Q): CB 33.062 33.062 31.730 1.332 RESID 51 (Q): H 8.227 8.227 7.178 1.049 RESID 52 (S): N 111.494 111.494 114.294 -2.800 RESID 52 (S): HA 4.491 4.491 4.551 -0.060 RESID 52 (S): CA 56.428 56.428 57.487 -1.059 RESID 52 (S): CB 65.576 65.576 65.034 0.542 RESID 52 (S): H 7.640 7.640 8.098 -0.458 RESID 53 (F): N 120.440 120.440 123.079 -2.639 RESID 53 (F): HA 4.406 4.406 4.218 0.188 RESID 53 (F): CA 60.287 60.287 58.842 1.445 RESID 53 (F): CB 39.905 39.905 39.119 0.786 RESID 53 (F): H 8.275 8.275 8.318 -0.043 RESID 54 (I): N 117.110 117.110 118.479 -1.369 RESID 54 (I): HA 4.639 4.639 4.523 0.116 RESID 54 (I): CA 59.721 59.721 60.050 -0.329 RESID 54 (I): CB 41.361 41.361 41.714 -0.353 RESID 54 (I): H 8.445 8.445 7.660 0.785 RESID 55 (N): N 113.121 113.121 117.892 -4.771 RESID 55 (N): HA 4.289 4.289 4.359 -0.070 RESID 55 (N): CA 54.121 54.121 54.620 -0.499 RESID 55 (N): CB 37.095 37.095 37.818 -0.723 RESID 55 (N): H 8.889 8.889 9.179 -0.290 RESID 56 (G): N 107.932 107.932 101.472 6.460 RESID 56 (G): CA 45.800 45.800 45.279 0.521 RESID 56 (G): H 8.893 8.893 8.325 0.568 RESID 57 (E): N 119.260 119.260 121.686 -2.426 RESID 57 (E): HA 4.560 4.560 4.477 0.083 RESID 57 (E): CA 55.671 55.671 57.762 -2.091 RESID 57 (E): CB 30.016 30.016 30.252 -0.236 RESID 57 (E): H 7.594 7.594 7.957 -0.363 RESID 58 (S): N 109.893 109.893 113.199 -3.306 RESID 58 (S): HA 2.958 2.958 4.066 -1.108 RESID 58 (S): CA 56.966 56.966 56.991 -0.025 RESID 58 (S): CB 64.747 64.747 65.410 -0.663 RESID 58 (S): H 8.219 8.219 8.716 -0.497 RESID 59 (L): N 120.210 120.210 121.493 -1.283 RESID 59 (L): HA 5.089 5.089 5.193 -0.104 RESID 59 (L): CA 52.828 52.828 53.164 -0.337 RESID 59 (L): CB 46.525 46.525 45.492 1.033 RESID 59 (L): H 7.628 7.628 8.102 -0.474 RESID 60 (A): N 127.751 127.751 125.538 2.213 RESID 60 (A): HA 4.671 4.671 4.588 0.083 RESID 60 (A): CA 50.721 50.721 51.212 -0.491 RESID 60 (A): CB 23.163 23.163 22.216 0.947 RESID 60 (A): H 9.310 9.310 8.709 0.601 RESID 61 (S): N 114.104 114.104 115.291 -1.187 RESID 61 (S): HA 4.618 4.618 4.567 0.051 RESID 61 (S): CA 58.021 58.021 58.824 -0.803 RESID 61 (S): CB 63.134 63.134 63.779 -0.645 RESID 61 (S): H 8.644 8.644 8.492 0.152 RESID 62 (G): N 112.403 112.403 108.802 3.601 RESID 62 (G): CA 44.473 44.473 44.961 -0.488 RESID 62 (G): H 8.094 8.094 8.361 -0.267 RESID 63 (G): N 108.718 108.718 108.157 0.561 RESID 63 (G): CA 43.971 43.971 44.456 -0.485 RESID 63 (G): H 7.960 7.960 7.547 0.413 RESID 64 (R): N 122.466 122.466 120.203 2.263 RESID 64 (R): HA 5.018 5.018 4.777 0.241 RESID 64 (R): CA 54.717 54.717 56.339 -1.622 RESID 64 (R): CB 31.111 31.111 31.024 0.087 RESID 64 (R): H 8.687 8.687 8.343 0.344 N HA C CA CB H RESID 3 (T): 5.976 -0.406 ----- 2.935 -3.141 0.431 RESID 4 (A): 5.055 -0.037 ----- -1.098 0.797 0.627 RESID 5 (N): -2.770 0.008 ----- -1.262 -0.950 -0.073 RESID 6 (I): -2.811 0.139 ----- -2.943 -3.000 -0.074 RESID 7 (L): 1.426 -0.038 ----- -0.682 -0.892 0.163 RESID 8 (N): -2.573 -0.170 ----- -0.941 -0.269 0.070 RESID 9 (I): 0.369 -0.041 ----- 0.337 0.178 0.048 RESID 10 (N): 1.273 0.184 ----- -0.565 0.039 -0.516 RESID 11 (E): -3.430 -0.361 ----- 0.521 -1.280 -0.068 RESID 12 (V): 0.482 -0.249 ----- -0.676 -0.188 -1.046 RESID 13 (V): -3.577 0.001 ----- -0.649 -0.621 -0.175 RESID 14 (I): -1.601 -0.056 ----- 0.335 0.592 0.075 RESID 15 (A): 0.557 -0.275 ----- 0.571 0.559 -0.087 RESID 16 (T): 1.313 0.259 ----- -1.169 -0.906 0.140 RESID 17 (G): -0.893 ----- ----- 1.512 ----- -0.180 RESID 18 (C): 1.132 -0.236 ----- -4.665 11.144 0.047 RESID 19 (V): 2.784 -0.657 ----- 0.565 -0.378 0.239 RESID 20 (P): ----- -0.687 ----- 0.225 -0.003 ----- RESID 21 (A): 2.930 -0.099 ----- 0.500 -1.046 0.290 RESID 22 (G): 2.705 ----- ----- 0.348 ----- -1.024 RESID 23 (G): 1.908 ----- ----- 0.246 ----- 0.024 RESID 24 (N): 0.021 0.342 ----- -1.499 -0.007 -0.047 RESID 25 (L): -1.297 -0.458 ----- 0.477 3.008 -0.022 RESID 26 (I): 3.016 0.465 ----- -0.626 -0.603 -0.144 RESID 27 (I): -0.041 -0.158 ----- 0.016 0.303 0.455 RESID 28 (R): -0.403 -0.296 ----- 0.494 0.443 -0.042 RESID 29 (V): 1.746 -0.327 ----- -0.979 -2.474 0.180 RESID 30 (G): 1.111 ----- ----- -0.540 ----- -0.722 RESID 31 (S): 0.012 -0.177 ----- 0.798 0.303 0.975 RESID 32 (D): -0.900 0.375 ----- -0.793 3.350 -0.423 RESID 33 (H): -3.726 0.082 ----- 0.363 -4.146 -0.127 RESID 34 (S): -1.065 -0.070 ----- -1.123 0.020 0.162 RESID 35 (Y): -3.950 0.386 ----- -1.941 1.575 -0.360 RESID 36 (L): 0.430 0.133 ----- -0.608 -1.953 -0.105 RESID 37 (I): 2.002 -0.563 ----- -1.427 -3.315 -0.281 RESID 38 (R): -1.644 -0.226 ----- 0.162 -3.401 0.052 RESID 39 (A): -2.938 0.150 ----- -0.558 0.683 -0.248 RESID 40 (T): 0.472 0.049 ----- 0.208 1.243 0.880 RESID 41 (V): -3.382 -0.152 ----- 0.401 -0.504 0.296 RESID 42 (S): -1.881 0.060 ----- -0.903 -1.243 -0.255 RESID 43 (C): -9.138 0.110 ----- -6.207 6.174 0.122 RESID 44 (G): -5.056 ----- ----- 1.433 ----- 0.264 RESID 45 (L): 2.987 1.266 ----- -2.834 1.971 0.121 RESID 46 (S): -4.008 -0.215 ----- -0.258 -0.210 0.711 RESID 47 (L): -1.234 -0.542 ----- -0.001 -1.193 0.269 RESID 48 (N): -0.278 -0.440 ----- -1.363 1.468 0.285 RESID 49 (P): ----- -0.071 ----- -0.432 -0.239 ----- RESID 50 (S): -1.699 0.407 ----- -1.190 -0.277 -1.077 RESID 51 (Q): 2.563 0.151 ----- 0.340 1.332 1.049 RESID 52 (S): -2.800 -0.060 ----- -1.059 0.542 -0.458 RESID 53 (F): -2.639 0.188 ----- 1.445 0.786 -0.043 RESID 54 (I): -1.369 0.116 ----- -0.329 -0.353 0.785 RESID 55 (N): -4.771 -0.070 ----- -0.499 -0.723 -0.290 RESID 56 (G): 6.460 ----- ----- 0.521 ----- 0.568 RESID 57 (E): -2.426 0.083 ----- -2.091 -0.236 -0.363 RESID 58 (S): -3.306 -1.108 ----- -0.025 -0.663 -0.497 RESID 59 (L): -1.283 -0.104 ----- -0.337 1.033 -0.474 RESID 60 (A): 2.213 0.083 ----- -0.491 0.947 0.601 RESID 61 (S): -1.187 0.051 ----- -0.803 -0.645 0.152 RESID 62 (G): 3.601 ----- ----- -0.488 ----- -0.267 RESID 63 (G): 0.561 ----- ----- -0.485 ----- 0.413 RESID 64 (R): 2.263 0.241 ----- -1.622 0.087 0.344 DATA CS_STAT_INFO N RMS: 2.848 ppm Count: 61 Average Difference: 0.349 +/- 2.850 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 71 Average Difference: 0.067 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.550 ppm Count: 63 Average Difference: 0.574 +/- 1.452 ppm DATA CS_STAT_INFO CB RMS: 2.482 ppm Count: 55 Average Difference: -0.208 +/- 2.496 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 61 Average Difference: -0.017 +/- 0.450 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.710 119.710 117.976 1.734 RESID 2 (C): HA 4.995 4.995 4.778 0.217 RESID 2 (C): CA 53.145 53.145 57.948 -4.803 RESID 2 (C): CB 39.052 39.052 31.379 7.673 RESID 2 (C): H 8.795 8.795 9.034 -0.238 RESID 3 (T): N 125.371 125.371 118.242 7.129 RESID 3 (T): HA 4.414 4.414 4.726 -0.312 RESID 3 (T): CA 64.657 64.657 62.042 2.615 RESID 3 (T): CB 67.799 67.799 70.879 -3.080 RESID 3 (T): H 8.661 8.661 8.653 0.008 RESID 4 (A): N 134.190 134.190 127.927 6.263 RESID 4 (A): HA 4.696 4.696 4.660 0.036 RESID 4 (A): CA 49.089 49.089 50.341 -1.252 RESID 4 (A): CB 22.500 22.500 22.147 0.353 RESID 4 (A): H 9.399 9.399 8.801 0.598 RESID 5 (N): N 118.868 118.868 121.170 -2.302 RESID 5 (N): HA 5.501 5.501 5.479 0.022 RESID 5 (N): CA 50.594 50.594 51.972 -1.378 RESID 5 (N): CB 40.703 40.703 41.767 -1.064 RESID 5 (N): H 8.835 8.835 8.730 0.105 RESID 6 (I): N 121.385 121.385 123.959 -2.574 RESID 6 (I): HA 5.030 5.030 4.860 0.170 RESID 6 (I): CA 56.452 56.452 59.345 -2.893 RESID 6 (I): CB 35.576 35.576 38.620 -3.044 RESID 6 (I): H 8.916 8.916 8.971 -0.055 RESID 7 (L): N 127.946 127.946 126.294 1.652 RESID 7 (L): HA 5.171 5.171 5.192 -0.021 RESID 7 (L): CA 52.431 52.431 53.098 -0.667 RESID 7 (L): CB 43.684 43.684 44.624 -0.940 RESID 7 (L): H 9.021 9.021 8.800 0.221 RESID 8 (N): N 115.019 115.019 117.195 -2.176 RESID 8 (N): HA 4.761 4.761 4.939 -0.178 RESID 8 (N): CA 50.116 50.116 51.008 -0.892 RESID 8 (N): CB 39.010 39.010 39.312 -0.302 RESID 8 (N): H 8.420 8.420 8.295 0.125 RESID 9 (I): N 119.750 119.750 119.340 0.410 RESID 9 (I): HA 3.968 3.968 4.021 -0.053 RESID 9 (I): CA 63.440 63.440 63.169 0.271 RESID 9 (I): CB 38.455 38.455 38.336 0.119 RESID 9 (I): H 8.603 8.603 8.632 -0.029 RESID 10 (N): N 117.730 117.730 116.451 1.279 RESID 10 (N): HA 4.857 4.857 4.675 0.182 RESID 10 (N): CA 52.584 52.584 53.150 -0.566 RESID 10 (N): CB 38.816 38.816 38.785 0.031 RESID 10 (N): H 7.239 7.239 7.759 -0.520 RESID 11 (E): N 111.489 111.489 115.331 -3.842 RESID 11 (E): HA 3.492 3.492 3.894 -0.402 RESID 11 (E): CA 58.131 58.131 57.436 0.695 RESID 11 (E): CB 25.794 25.794 27.366 -1.572 RESID 11 (E): H 8.203 8.203 8.306 -0.103 RESID 12 (V): N 120.210 120.210 119.726 0.484 RESID 12 (V): HA 3.951 3.951 4.235 -0.284 RESID 12 (V): CA 61.069 61.069 60.259 0.810 RESID 12 (V): CB 32.697 32.697 32.260 0.437 RESID 12 (V): H 7.541 7.541 8.657 -1.116 RESID 13 (V): N 125.991 125.991 129.550 -3.559 RESID 13 (V): HA 3.987 3.987 3.972 0.015 RESID 13 (V): CA 63.862 63.862 64.288 -0.426 RESID 13 (V): CB 30.944 30.944 31.367 -0.423 RESID 13 (V): H 8.488 8.488 8.706 -0.218 RESID 14 (I): N 121.875 121.875 123.261 -1.386 RESID 14 (I): HA 4.553 4.553 4.604 -0.051 RESID 14 (I): CA 61.021 61.021 60.662 0.359 RESID 14 (I): CB 39.529 39.529 38.902 0.627 RESID 14 (I): H 9.172 9.172 9.001 0.171 RESID 15 (A): N 123.505 123.505 122.177 1.328 RESID 15 (A): HA 4.578 4.578 4.767 -0.189 RESID 15 (A): CA 52.317 52.317 51.525 0.792 RESID 15 (A): CB 22.578 22.578 21.948 0.630 RESID 15 (A): H 7.921 7.921 7.976 -0.055 RESID 16 (T): N 114.399 114.399 113.223 1.176 RESID 16 (T): HA 5.662 5.662 5.329 0.333 RESID 16 (T): CA 59.540 59.540 60.782 -1.242 RESID 16 (T): CB 70.587 70.587 71.180 -0.593 RESID 16 (T): H 8.542 8.542 8.412 0.130 RESID 17 (G): N 111.198 111.198 111.387 -0.189 RESID 17 (G): CA 44.935 44.935 43.651 1.284 RESID 17 (G): H 8.652 8.652 8.876 -0.223 RESID 18 (C): N 121.320 121.320 120.274 1.046 RESID 18 (C): HA 4.900 4.900 5.118 -0.218 RESID 18 (C): CA 53.478 53.478 57.554 -4.076 RESID 18 (C): CB 38.950 38.950 27.676 11.274 RESID 18 (C): H 8.614 8.614 8.530 0.084 RESID 19 (V): N 131.277 131.277 129.775 1.502 RESID 19 (V): HA 3.933 3.933 4.575 -0.642 RESID 19 (V): CA 59.593 59.593 59.580 0.013 RESID 19 (V): CB 33.295 33.295 33.860 -0.565 RESID 19 (V): H 9.171 9.171 8.933 0.238 RESID 20 (P): HA 3.986 3.986 4.577 -0.591 RESID 20 (P): CA 62.240 62.240 62.477 -0.237 RESID 20 (P): CB 31.967 31.967 32.000 -0.033 RESID 21 (A): N 127.536 127.536 124.225 3.311 RESID 21 (A): HA 3.858 3.858 3.979 -0.121 RESID 21 (A): CA 53.423 53.423 52.708 0.715 RESID 21 (A): CB 17.541 17.541 18.626 -1.085 RESID 21 (A): H 8.236 8.236 7.980 0.256 RESID 22 (G): N 114.694 114.694 112.930 1.764 RESID 22 (G): CA 45.765 45.765 45.460 0.305 RESID 22 (G): H 7.193 7.193 8.299 -1.106 RESID 23 (G): N 110.578 110.578 107.414 3.164 RESID 23 (G): CA 44.078 44.078 43.841 0.237 RESID 23 (G): H 8.221 8.221 8.059 0.162 RESID 24 (N): N 115.603 115.603 116.411 -0.808 RESID 24 (N): HA 5.548 5.548 5.210 0.338 RESID 24 (N): CA 51.341 51.341 52.314 -0.973 RESID 24 (N): CB 42.173 42.173 41.810 0.363 RESID 24 (N): H 8.301 8.301 8.308 -0.007 RESID 25 (L): N 119.164 119.164 120.707 -1.543 RESID 25 (L): HA 4.421 4.421 4.865 -0.444 RESID 25 (L): CA 54.643 54.643 54.381 0.262 RESID 25 (L): CB 49.271 49.271 46.039 3.232 RESID 25 (L): H 8.899 8.899 8.919 -0.020 RESID 26 (I): N 126.281 126.281 122.936 3.345 RESID 26 (I): HA 4.608 4.608 4.166 0.442 RESID 26 (I): CA 60.721 60.721 61.547 -0.826 RESID 26 (I): CB 37.463 37.463 38.434 -0.970 RESID 26 (I): H 8.268 8.268 8.374 -0.106 RESID 27 (I): N 129.850 129.850 129.070 0.780 RESID 27 (I): HA 4.143 4.143 4.324 -0.181 RESID 27 (I): CA 60.421 60.421 60.139 0.282 RESID 27 (I): CB 39.969 39.969 40.174 -0.205 RESID 27 (I): H 9.225 9.225 8.775 0.450 RESID 28 (R): N 128.111 128.111 128.758 -0.647 RESID 28 (R): HA 4.029 4.029 4.448 -0.419 RESID 28 (R): CA 56.030 56.030 54.926 1.103 RESID 28 (R): CB 30.085 30.085 29.887 0.197 RESID 28 (R): H 8.598 8.598 8.847 -0.249 RESID 29 (V): N 125.854 125.854 127.555 -1.701 RESID 29 (V): HA 3.812 3.812 4.070 -0.258 RESID 29 (V): CA 60.972 60.972 62.665 -1.693 RESID 29 (V): CB 30.479 30.479 31.462 -0.983 RESID 29 (V): H 8.227 8.227 8.411 -0.184 RESID 30 (G): N 112.077 112.077 117.321 -5.244 RESID 30 (G): CA 45.457 45.457 46.154 -0.697 RESID 30 (G): H 8.228 8.228 8.072 0.156 RESID 31 (S): N 116.389 116.389 118.033 -1.644 RESID 31 (S): HA 4.412 4.412 4.817 -0.405 RESID 31 (S): CA 57.774 57.774 58.236 -0.462 RESID 31 (S): CB 63.531 63.531 63.164 0.367 RESID 31 (S): H 8.846 8.846 8.490 0.356 RESID 32 (D): N 117.859 117.859 121.323 -3.464 RESID 32 (D): HA 4.710 4.710 4.900 -0.190 RESID 32 (D): CA 54.633 54.633 56.052 -1.419 RESID 32 (D): CB 43.282 43.282 42.083 1.199 RESID 32 (D): H 8.170 8.170 7.900 0.270 RESID 33 (H): N 112.292 112.292 115.738 -3.446 RESID 33 (H): HA 4.873 4.873 4.725 0.148 RESID 33 (H): CA 55.121 55.121 55.384 -0.263 RESID 33 (H): CB 29.058 29.058 33.147 -4.089 RESID 33 (H): H 7.414 7.414 7.743 -0.329 RESID 34 (S): N 113.513 113.513 114.224 -0.711 RESID 34 (S): HA 4.833 4.833 4.937 -0.104 RESID 34 (S): CA 56.411 56.411 57.271 -0.860 RESID 34 (S): CB 66.064 66.064 65.612 0.452 RESID 34 (S): H 8.231 8.231 7.919 0.312 RESID 35 (Y): N 117.665 117.665 120.536 -2.871 RESID 35 (Y): HA 5.053 5.053 4.952 0.101 RESID 35 (Y): CA 54.855 54.855 56.739 -1.884 RESID 35 (Y): CB 43.014 43.014 41.677 1.337 RESID 35 (Y): H 8.550 8.550 8.954 -0.404 RESID 36 (L): N 125.141 125.141 123.913 1.228 RESID 36 (L): HA 4.695 4.695 4.470 0.225 RESID 36 (L): CA 54.334 54.334 54.553 -0.219 RESID 36 (L): CB 41.134 41.134 42.608 -1.474 RESID 36 (L): H 8.727 8.727 9.003 -0.276 RESID 37 (I): N 128.082 128.082 126.320 1.762 RESID 37 (I): HA 4.607 4.607 4.905 -0.298 RESID 37 (I): CA 57.248 57.248 58.951 -1.703 RESID 37 (I): CB 36.877 36.877 39.371 -2.494 RESID 37 (I): H 8.784 8.784 9.008 -0.224 RESID 38 (R): N 123.179 123.179 125.947 -2.768 RESID 38 (R): HA 4.899 4.899 5.048 -0.149 RESID 38 (R): CA 53.903 53.903 53.616 0.287 RESID 38 (R): CB 30.846 30.846 34.024 -3.178 RESID 38 (R): H 8.969 8.969 8.907 0.062 RESID 39 (A): N 121.356 121.356 124.770 -3.414 RESID 39 (A): HA 5.484 5.484 5.280 0.204 RESID 39 (A): CA 49.469 49.469 49.853 -0.384 RESID 39 (A): CB 23.163 23.163 22.197 0.966 RESID 39 (A): H 8.351 8.351 8.533 -0.182 RESID 40 (T): N 112.928 112.928 112.734 0.194 RESID 40 (T): HA 4.579 4.579 4.406 0.173 RESID 40 (T): CA 60.520 60.520 60.691 -0.171 RESID 40 (T): CB 71.257 71.257 70.207 1.050 RESID 40 (T): H 8.937 8.937 8.186 0.751 RESID 41 (V): N 116.259 116.259 119.872 -3.613 RESID 41 (V): HA 3.725 3.725 3.937 -0.212 RESID 41 (V): CA 65.196 65.196 64.695 0.500 RESID 41 (V): CB 31.015 31.015 31.584 -0.569 RESID 41 (V): H 8.803 8.803 8.502 0.301 RESID 42 (S): N 112.207 112.207 114.474 -2.267 RESID 42 (S): HA 4.574 4.574 4.507 0.067 RESID 42 (S): CA 56.921 56.921 57.818 -0.896 RESID 42 (S): CB 62.406 62.406 63.255 -0.849 RESID 42 (S): H 7.437 7.437 7.672 -0.235 RESID 43 (C): N 111.198 111.198 119.155 -7.957 RESID 43 (C): HA 4.306 4.306 4.220 0.086 RESID 43 (C): CA 53.508 53.508 59.527 -6.019 RESID 43 (C): CB 31.318 31.318 26.149 5.169 RESID 43 (C): H 7.992 7.992 7.877 0.115 RESID 44 (G): N 107.572 107.572 115.219 -7.647 RESID 44 (G): CA 45.624 45.624 44.730 0.894 RESID 44 (G): H 8.260 8.260 8.170 0.090 RESID 45 (L): N 128.666 128.666 123.841 4.825 RESID 45 (L): HA 5.513 5.513 4.176 1.337 RESID 45 (L): CA 53.520 53.520 56.413 -2.893 RESID 45 (L): CB 44.660 44.660 42.205 2.455 RESID 45 (L): H 8.872 8.872 8.633 0.239 RESID 46 (S): N 112.566 112.566 117.929 -5.363 RESID 46 (S): HA 4.450 4.450 4.666 -0.216 RESID 46 (S): CA 57.131 57.131 57.324 -0.193 RESID 46 (S): CB 65.678 65.678 65.791 -0.113 RESID 46 (S): H 8.842 8.842 8.231 0.611 RESID 47 (L): N 122.920 122.920 123.515 -0.595 RESID 47 (L): HA 4.371 4.371 4.895 -0.524 RESID 47 (L): CA 53.414 53.414 53.811 -0.397 RESID 47 (L): CB 42.524 42.524 43.580 -1.056 RESID 47 (L): H 8.725 8.725 8.448 0.277 RESID 48 (N): N 124.391 124.391 125.916 -1.525 RESID 48 (N): HA 4.329 4.329 4.727 -0.398 RESID 48 (N): CA 51.800 51.800 53.659 -1.859 RESID 48 (N): CB 40.404 40.404 38.287 2.117 RESID 48 (N): H 8.244 8.244 7.937 0.307 RESID 49 (P): HA 4.400 4.400 4.429 -0.029 RESID 49 (P): CA 64.435 64.435 64.879 -0.444 RESID 49 (P): CB 31.733 31.733 32.036 -0.303 RESID 50 (S): N 111.068 111.068 112.775 -1.707 RESID 50 (S): HA 4.650 4.650 4.326 0.324 RESID 50 (S): CA 58.921 58.921 59.723 -0.802 RESID 50 (S): CB 63.136 63.136 63.367 -0.231 RESID 50 (S): H 7.503 7.503 8.514 -1.011 RESID 51 (Q): N 120.950 120.950 117.979 2.971 RESID 51 (Q): HA 4.675 4.675 4.571 0.104 RESID 51 (Q): CA 55.021 55.021 54.597 0.424 RESID 51 (Q): CB 33.062 33.062 32.307 0.755 RESID 51 (Q): H 8.227 8.227 7.278 0.949 RESID 52 (S): N 111.494 111.494 114.158 -2.664 RESID 52 (S): HA 4.491 4.491 4.464 0.027 RESID 52 (S): CA 56.428 56.428 56.933 -0.505 RESID 52 (S): CB 65.576 65.576 65.308 0.268 RESID 52 (S): H 7.640 7.640 8.200 -0.560 RESID 53 (F): N 120.440 120.440 122.340 -1.900 RESID 53 (F): HA 4.406 4.406 4.305 0.101 RESID 53 (F): CA 60.287 60.287 58.907 1.381 RESID 53 (F): CB 39.905 39.905 39.268 0.637 RESID 53 (F): H 8.275 8.275 7.988 0.287 RESID 54 (I): N 117.110 117.110 118.072 -0.962 RESID 54 (I): HA 4.639 4.639 4.536 0.103 RESID 54 (I): CA 59.721 59.721 60.152 -0.431 RESID 54 (I): CB 41.361 41.361 41.260 0.101 RESID 54 (I): H 8.445 8.445 7.882 0.563 RESID 55 (N): N 113.121 113.121 117.952 -4.831 RESID 55 (N): HA 4.289 4.289 4.389 -0.100 RESID 55 (N): CA 54.121 54.121 54.622 -0.501 RESID 55 (N): CB 37.095 37.095 37.885 -0.790 RESID 55 (N): H 8.889 8.889 9.208 -0.319 RESID 56 (G): N 107.932 107.932 101.652 6.280 RESID 56 (G): CA 45.800 45.800 45.294 0.506 RESID 56 (G): H 8.893 8.893 8.378 0.515 RESID 57 (E): N 119.260 119.260 121.596 -2.336 RESID 57 (E): HA 4.560 4.560 4.417 0.143 RESID 57 (E): CA 55.671 55.671 57.771 -2.100 RESID 57 (E): CB 30.016 30.016 30.263 -0.247 RESID 57 (E): H 7.594 7.594 7.943 -0.349 RESID 58 (S): N 109.893 109.893 113.228 -3.335 RESID 58 (S): HA 2.958 2.958 4.100 -1.142 RESID 58 (S): CA 56.966 56.966 57.052 -0.086 RESID 58 (S): CB 64.747 64.747 65.425 -0.678 RESID 58 (S): H 8.219 8.219 8.687 -0.468 RESID 59 (L): N 120.210 120.210 121.517 -1.307 RESID 59 (L): HA 5.089 5.089 5.103 -0.014 RESID 59 (L): CA 52.828 52.828 53.230 -0.402 RESID 59 (L): CB 46.525 46.525 45.462 1.063 RESID 59 (L): H 7.628 7.628 8.108 -0.480 RESID 60 (A): N 127.751 127.751 125.636 2.115 RESID 60 (A): HA 4.671 4.671 4.577 0.094 RESID 60 (A): CA 50.721 50.721 51.295 -0.574 RESID 60 (A): CB 23.163 23.163 21.947 1.216 RESID 60 (A): H 9.310 9.310 8.769 0.541 RESID 61 (S): N 114.104 114.104 116.371 -2.267 RESID 61 (S): HA 4.618 4.618 4.265 0.353 RESID 61 (S): CA 58.021 58.021 59.164 -1.143 RESID 61 (S): CB 63.134 63.134 63.637 -0.503 RESID 61 (S): H 8.644 8.644 8.569 0.075 RESID 62 (G): N 112.403 112.403 110.849 1.554 RESID 62 (G): CA 44.473 44.473 45.053 -0.580 RESID 62 (G): H 8.094 8.094 8.449 -0.355 RESID 63 (G): N 108.718 108.718 108.738 -0.020 RESID 63 (G): CA 43.971 43.971 44.883 -0.912 RESID 63 (G): H 7.960 7.960 8.026 -0.066 RESID 64 (R): N 122.466 122.466 120.609 1.857 RESID 64 (R): HA 5.018 5.018 4.790 0.228 RESID 64 (R): CA 54.717 54.717 54.804 -0.087 RESID 64 (R): CB 31.111 31.111 31.716 -0.605 RESID 64 (R): H 8.687 8.687 8.114 0.573 N HA C CA CB H RESID 3 (T): 7.129 -0.312 ----- 2.615 -3.080 0.008 RESID 4 (A): 6.263 0.036 ----- -1.252 0.353 0.598 RESID 5 (N): -2.302 0.022 ----- -1.378 -1.064 0.105 RESID 6 (I): -2.574 0.170 ----- -2.893 -3.044 -0.055 RESID 7 (L): 1.652 -0.021 ----- -0.667 -0.940 0.221 RESID 8 (N): -2.176 -0.178 ----- -0.892 -0.302 0.125 RESID 9 (I): 0.410 -0.053 ----- 0.271 0.119 -0.029 RESID 10 (N): 1.279 0.182 ----- -0.566 0.031 -0.520 RESID 11 (E): -3.842 -0.402 ----- 0.695 -1.572 -0.103 RESID 12 (V): 0.484 -0.284 ----- 0.810 0.437 -1.116 RESID 13 (V): -3.559 0.015 ----- -0.426 -0.423 -0.218 RESID 14 (I): -1.386 -0.051 ----- 0.359 0.627 0.171 RESID 15 (A): 1.328 -0.189 ----- 0.792 0.630 -0.055 RESID 16 (T): 1.176 0.333 ----- -1.242 -0.593 0.130 RESID 17 (G): -0.189 ----- ----- 1.284 ----- -0.223 RESID 18 (C): 1.046 -0.218 ----- -4.076 11.274 0.084 RESID 19 (V): 1.502 -0.642 ----- 0.013 -0.565 0.238 RESID 20 (P): ----- -0.591 ----- -0.237 -0.033 ----- RESID 21 (A): 3.311 -0.121 ----- 0.715 -1.085 0.256 RESID 22 (G): 1.764 ----- ----- 0.305 ----- -1.106 RESID 23 (G): 3.164 ----- ----- 0.237 ----- 0.162 RESID 24 (N): -0.808 0.338 ----- -0.973 0.363 -0.007 RESID 25 (L): -1.543 -0.444 ----- 0.262 3.232 -0.020 RESID 26 (I): 3.345 0.442 ----- -0.826 -0.970 -0.106 RESID 27 (I): 0.780 -0.181 ----- 0.282 -0.205 0.450 RESID 28 (R): -0.647 -0.419 ----- 1.103 0.197 -0.249 RESID 29 (V): -1.701 -0.258 ----- -1.693 -0.983 -0.184 RESID 30 (G): -5.244 ----- ----- -0.697 ----- 0.156 RESID 31 (S): -1.644 -0.405 ----- -0.462 0.367 0.356 RESID 32 (D): -3.464 -0.190 ----- -1.419 1.199 0.270 RESID 33 (H): -3.446 0.148 ----- -0.263 -4.089 -0.329 RESID 34 (S): -0.711 -0.104 ----- -0.860 0.452 0.312 RESID 35 (Y): -2.871 0.101 ----- -1.884 1.337 -0.404 RESID 36 (L): 1.228 0.225 ----- -0.219 -1.474 -0.276 RESID 37 (I): 1.762 -0.298 ----- -1.703 -2.494 -0.224 RESID 38 (R): -2.768 -0.149 ----- 0.287 -3.178 0.062 RESID 39 (A): -3.414 0.204 ----- -0.384 0.966 -0.182 RESID 40 (T): 0.194 0.173 ----- -0.171 1.050 0.751 RESID 41 (V): -3.613 -0.212 ----- 0.500 -0.569 0.301 RESID 42 (S): -2.267 0.067 ----- -0.896 -0.849 -0.235 RESID 43 (C): -7.957 0.086 ----- -6.019 5.169 0.115 RESID 44 (G): -7.647 ----- ----- 0.894 ----- 0.090 RESID 45 (L): 4.825 1.337 ----- -2.893 2.455 0.239 RESID 46 (S): -5.363 -0.216 ----- -0.193 -0.113 0.611 RESID 47 (L): -0.595 -0.524 ----- -0.397 -1.056 0.277 RESID 48 (N): -1.525 -0.398 ----- -1.859 2.117 0.307 RESID 49 (P): ----- -0.029 ----- -0.444 -0.303 ----- RESID 50 (S): -1.707 0.324 ----- -0.802 -0.231 -1.011 RESID 51 (Q): 2.971 0.104 ----- 0.424 0.755 0.949 RESID 52 (S): -2.664 0.027 ----- -0.505 0.268 -0.560 RESID 53 (F): -1.900 0.101 ----- 1.381 0.637 0.287 RESID 54 (I): -0.962 0.103 ----- -0.431 0.101 0.563 RESID 55 (N): -4.831 -0.100 ----- -0.501 -0.790 -0.319 RESID 56 (G): 6.280 ----- ----- 0.506 ----- 0.515 RESID 57 (E): -2.336 0.143 ----- -2.100 -0.247 -0.349 RESID 58 (S): -3.335 -1.142 ----- -0.086 -0.678 -0.468 RESID 59 (L): -1.307 -0.014 ----- -0.402 1.063 -0.480 RESID 60 (A): 2.115 0.094 ----- -0.574 1.216 0.541 RESID 61 (S): -2.267 0.353 ----- -1.143 -0.503 0.075 RESID 62 (G): 1.554 ----- ----- -0.580 ----- -0.355 RESID 63 (G): -0.020 ----- ----- -0.912 ----- -0.066 RESID 64 (R): 1.857 0.228 ----- -0.087 -0.605 0.573 DATA CS_STAT_INFO N RMS: 3.121 ppm Count: 61 Average Difference: 0.581 +/- 3.091 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 71 Average Difference: 0.042 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.509 ppm Count: 63 Average Difference: 0.589 +/- 1.401 ppm DATA CS_STAT_INFO CB RMS: 2.377 ppm Count: 55 Average Difference: -0.219 +/- 2.389 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 61 Average Difference: -0.007 +/- 0.414 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.710 119.710 119.684 0.026 RESID 2 (C): HA 4.995 4.995 4.745 0.250 RESID 2 (C): CA 53.145 53.145 59.280 -6.135 RESID 2 (C): CB 39.052 39.052 29.200 9.852 RESID 2 (C): H 8.795 8.795 8.854 -0.059 RESID 3 (T): N 125.371 125.371 123.998 1.373 RESID 3 (T): HA 4.414 4.414 4.466 -0.052 RESID 3 (T): CA 64.657 64.657 63.315 1.342 RESID 3 (T): CB 67.799 67.799 69.788 -1.989 RESID 3 (T): H 8.661 8.661 8.565 0.096 RESID 4 (A): N 134.190 134.190 128.922 5.268 RESID 4 (A): HA 4.696 4.696 4.726 -0.030 RESID 4 (A): CA 49.089 49.089 50.375 -1.286 RESID 4 (A): CB 22.500 22.500 21.690 0.810 RESID 4 (A): H 9.399 9.399 8.599 0.800 RESID 5 (N): N 118.868 118.868 121.897 -3.029 RESID 5 (N): HA 5.501 5.501 5.451 0.050 RESID 5 (N): CA 50.594 50.594 52.032 -1.438 RESID 5 (N): CB 40.703 40.703 41.154 -0.452 RESID 5 (N): H 8.835 8.835 8.771 0.064 RESID 6 (I): N 121.385 121.385 124.398 -3.013 RESID 6 (I): HA 5.030 5.030 4.867 0.163 RESID 6 (I): CA 56.452 56.452 59.436 -2.984 RESID 6 (I): CB 35.576 35.576 38.581 -3.005 RESID 6 (I): H 8.916 8.916 9.018 -0.102 RESID 7 (L): N 127.946 127.946 126.698 1.248 RESID 7 (L): HA 5.171 5.171 5.180 -0.009 RESID 7 (L): CA 52.431 52.431 53.067 -0.636 RESID 7 (L): CB 43.684 43.684 44.466 -0.782 RESID 7 (L): H 9.021 9.021 8.839 0.182 RESID 8 (N): N 115.019 115.019 117.384 -2.365 RESID 8 (N): HA 4.761 4.761 4.925 -0.164 RESID 8 (N): CA 50.116 50.116 50.983 -0.867 RESID 8 (N): CB 39.010 39.010 39.305 -0.295 RESID 8 (N): H 8.420 8.420 8.354 0.066 RESID 9 (I): N 119.750 119.750 119.375 0.375 RESID 9 (I): HA 3.968 3.968 4.000 -0.032 RESID 9 (I): CA 63.440 63.440 63.111 0.329 RESID 9 (I): CB 38.455 38.455 38.259 0.196 RESID 9 (I): H 8.603 8.603 8.443 0.160 RESID 10 (N): N 117.730 117.730 116.425 1.305 RESID 10 (N): HA 4.857 4.857 4.668 0.189 RESID 10 (N): CA 52.584 52.584 53.147 -0.563 RESID 10 (N): CB 38.816 38.816 38.797 0.019 RESID 10 (N): H 7.239 7.239 7.752 -0.513 RESID 11 (E): N 111.489 111.489 115.470 -3.981 RESID 11 (E): HA 3.492 3.492 3.879 -0.387 RESID 11 (E): CA 58.131 58.131 57.561 0.570 RESID 11 (E): CB 25.794 25.794 27.002 -1.208 RESID 11 (E): H 8.203 8.203 8.274 -0.071 RESID 12 (V): N 120.210 120.210 119.967 0.243 RESID 12 (V): HA 3.951 3.951 4.175 -0.224 RESID 12 (V): CA 61.069 61.069 61.208 -0.139 RESID 12 (V): CB 32.697 32.697 32.999 -0.302 RESID 12 (V): H 7.541 7.541 8.665 -1.124 RESID 13 (V): N 125.991 125.991 129.107 -3.116 RESID 13 (V): HA 3.987 3.987 4.009 -0.022 RESID 13 (V): CA 63.862 63.862 63.888 -0.026 RESID 13 (V): CB 30.944 30.944 30.797 0.147 RESID 13 (V): H 8.488 8.488 8.777 -0.289 RESID 14 (I): N 121.875 121.875 123.264 -1.389 RESID 14 (I): HA 4.553 4.553 4.596 -0.043 RESID 14 (I): CA 61.021 61.021 60.949 0.072 RESID 14 (I): CB 39.529 39.529 38.748 0.780 RESID 14 (I): H 9.172 9.172 8.961 0.211 RESID 15 (A): N 123.505 123.505 122.167 1.338 RESID 15 (A): HA 4.578 4.578 4.824 -0.246 RESID 15 (A): CA 52.317 52.317 51.555 0.762 RESID 15 (A): CB 22.578 22.578 21.876 0.702 RESID 15 (A): H 7.921 7.921 7.933 -0.012 RESID 16 (T): N 114.399 114.399 113.231 1.168 RESID 16 (T): HA 5.662 5.662 5.492 0.170 RESID 16 (T): CA 59.540 59.540 60.063 -0.523 RESID 16 (T): CB 70.587 70.587 71.271 -0.684 RESID 16 (T): H 8.542 8.542 8.432 0.110 RESID 17 (G): N 111.198 111.198 112.003 -0.805 RESID 17 (G): CA 44.935 44.935 43.602 1.333 RESID 17 (G): H 8.652 8.652 8.783 -0.131 RESID 18 (C): N 121.320 121.320 119.668 1.652 RESID 18 (C): HA 4.900 4.900 4.736 0.164 RESID 18 (C): CA 53.478 53.478 58.417 -4.939 RESID 18 (C): CB 38.950 38.950 28.041 10.909 RESID 18 (C): H 8.614 8.614 8.532 0.082 RESID 19 (V): N 131.277 131.277 129.000 2.277 RESID 19 (V): HA 3.933 3.933 4.606 -0.673 RESID 19 (V): CA 59.593 59.593 59.023 0.570 RESID 19 (V): CB 33.295 33.295 33.562 -0.267 RESID 19 (V): H 9.171 9.171 9.086 0.085 RESID 20 (P): HA 3.986 3.986 4.498 -0.512 RESID 20 (P): CA 62.240 62.240 61.971 0.269 RESID 20 (P): CB 31.967 31.967 32.485 -0.518 RESID 21 (A): N 127.536 127.536 123.619 3.917 RESID 21 (A): HA 3.858 3.858 4.032 -0.174 RESID 21 (A): CA 53.423 53.423 53.233 0.190 RESID 21 (A): CB 17.541 17.541 18.496 -0.955 RESID 21 (A): H 8.236 8.236 8.187 0.049 RESID 22 (G): N 114.694 114.694 112.065 2.629 RESID 22 (G): CA 45.765 45.765 45.408 0.357 RESID 22 (G): H 7.193 7.193 8.183 -0.990 RESID 23 (G): N 110.578 110.578 108.644 1.934 RESID 23 (G): CA 44.078 44.078 43.864 0.214 RESID 23 (G): H 8.221 8.221 8.104 0.117 RESID 24 (N): N 115.603 115.603 115.669 -0.066 RESID 24 (N): HA 5.548 5.548 5.172 0.376 RESID 24 (N): CA 51.341 51.341 52.886 -1.545 RESID 24 (N): CB 42.173 42.173 42.134 0.039 RESID 24 (N): H 8.301 8.301 8.349 -0.048 RESID 25 (L): N 119.164 119.164 120.654 -1.490 RESID 25 (L): HA 4.421 4.421 4.889 -0.468 RESID 25 (L): CA 54.643 54.643 54.135 0.508 RESID 25 (L): CB 49.271 49.271 46.196 3.075 RESID 25 (L): H 8.899 8.899 9.018 -0.119 RESID 26 (I): N 126.281 126.281 123.006 3.275 RESID 26 (I): HA 4.608 4.608 4.163 0.445 RESID 26 (I): CA 60.721 60.721 61.329 -0.608 RESID 26 (I): CB 37.463 37.463 38.217 -0.754 RESID 26 (I): H 8.268 8.268 8.417 -0.149 RESID 27 (I): N 129.850 129.850 129.672 0.178 RESID 27 (I): HA 4.143 4.143 4.360 -0.217 RESID 27 (I): CA 60.421 60.421 60.376 0.045 RESID 27 (I): CB 39.969 39.969 39.923 0.046 RESID 27 (I): H 9.225 9.225 8.838 0.387 RESID 28 (R): N 128.111 128.111 128.717 -0.606 RESID 28 (R): HA 4.029 4.029 4.372 -0.343 RESID 28 (R): CA 56.030 56.030 55.162 0.868 RESID 28 (R): CB 30.085 30.085 30.089 -0.004 RESID 28 (R): H 8.598 8.598 8.841 -0.243 RESID 29 (V): N 125.854 125.854 125.687 0.167 RESID 29 (V): HA 3.812 3.812 4.114 -0.302 RESID 29 (V): CA 60.972 60.972 62.172 -1.200 RESID 29 (V): CB 30.479 30.479 31.505 -1.026 RESID 29 (V): H 8.227 8.227 8.042 0.185 RESID 30 (G): N 112.077 112.077 114.864 -2.787 RESID 30 (G): CA 45.457 45.457 45.901 -0.445 RESID 30 (G): H 8.228 8.228 8.837 -0.609 RESID 31 (S): N 116.389 116.389 114.511 1.878 RESID 31 (S): HA 4.412 4.412 3.916 0.496 RESID 31 (S): CA 57.774 57.774 61.715 -3.941 RESID 31 (S): CB 63.531 63.531 62.151 1.380 RESID 31 (S): H 8.846 8.846 8.526 0.320 RESID 32 (D): N 117.859 117.859 123.490 -5.631 RESID 32 (D): HA 4.710 4.710 4.307 0.403 RESID 32 (D): CA 54.633 54.633 56.020 -1.387 RESID 32 (D): CB 43.282 43.282 40.938 2.344 RESID 32 (D): H 8.170 8.170 8.376 -0.206 RESID 33 (H): N 112.292 112.292 117.518 -5.226 RESID 33 (H): HA 4.873 4.873 4.534 0.339 RESID 33 (H): CA 55.121 55.121 55.885 -0.764 RESID 33 (H): CB 29.058 29.058 30.924 -1.866 RESID 33 (H): H 7.414 7.414 8.003 -0.589 RESID 34 (S): N 113.513 113.513 114.711 -1.198 RESID 34 (S): HA 4.833 4.833 4.817 0.016 RESID 34 (S): CA 56.411 56.411 57.411 -1.000 RESID 34 (S): CB 66.064 66.064 66.326 -0.262 RESID 34 (S): H 8.231 8.231 7.951 0.280 RESID 35 (Y): N 117.665 117.665 119.340 -1.675 RESID 35 (Y): HA 5.053 5.053 4.995 0.058 RESID 35 (Y): CA 54.855 54.855 56.384 -1.529 RESID 35 (Y): CB 43.014 43.014 41.918 1.096 RESID 35 (Y): H 8.550 8.550 9.047 -0.497 RESID 36 (L): N 125.141 125.141 124.917 0.224 RESID 36 (L): HA 4.695 4.695 4.560 0.135 RESID 36 (L): CA 54.334 54.334 54.892 -0.558 RESID 36 (L): CB 41.134 41.134 43.119 -1.985 RESID 36 (L): H 8.727 8.727 8.310 0.417 RESID 37 (I): N 128.082 128.082 126.332 1.750 RESID 37 (I): HA 4.607 4.607 5.113 -0.506 RESID 37 (I): CA 57.248 57.248 58.822 -1.574 RESID 37 (I): CB 36.877 36.877 39.708 -2.831 RESID 37 (I): H 8.784 8.784 9.117 -0.333 RESID 38 (R): N 123.179 123.179 125.469 -2.290 RESID 38 (R): HA 4.899 4.899 5.019 -0.120 RESID 38 (R): CA 53.903 53.903 53.747 0.156 RESID 38 (R): CB 30.846 30.846 34.135 -3.289 RESID 38 (R): H 8.969 8.969 8.923 0.046 RESID 39 (A): N 121.356 121.356 124.410 -3.054 RESID 39 (A): HA 5.484 5.484 5.413 0.071 RESID 39 (A): CA 49.469 49.469 50.002 -0.533 RESID 39 (A): CB 23.163 23.163 22.387 0.775 RESID 39 (A): H 8.351 8.351 8.539 -0.188 RESID 40 (T): N 112.928 112.928 111.900 1.028 RESID 40 (T): HA 4.579 4.579 4.644 -0.065 RESID 40 (T): CA 60.520 60.520 59.884 0.636 RESID 40 (T): CB 71.257 71.257 70.183 1.074 RESID 40 (T): H 8.937 8.937 8.037 0.900 RESID 41 (V): N 116.259 116.259 119.719 -3.460 RESID 41 (V): HA 3.725 3.725 3.910 -0.185 RESID 41 (V): CA 65.196 65.196 63.944 1.252 RESID 41 (V): CB 31.015 31.015 31.213 -0.198 RESID 41 (V): H 8.803 8.803 8.562 0.241 RESID 42 (S): N 112.207 112.207 113.609 -1.402 RESID 42 (S): HA 4.574 4.574 4.513 0.061 RESID 42 (S): CA 56.921 56.921 58.332 -1.411 RESID 42 (S): CB 62.406 62.406 63.849 -1.443 RESID 42 (S): H 7.437 7.437 7.621 -0.184 RESID 43 (C): N 111.198 111.198 120.148 -8.950 RESID 43 (C): HA 4.306 4.306 4.204 0.102 RESID 43 (C): CA 53.508 53.508 59.401 -5.893 RESID 43 (C): CB 31.318 31.318 25.395 5.923 RESID 43 (C): H 7.992 7.992 7.819 0.173 RESID 44 (G): N 107.572 107.572 111.410 -3.838 RESID 44 (G): CA 45.624 45.624 44.034 1.590 RESID 44 (G): H 8.260 8.260 8.092 0.168 RESID 45 (L): N 128.666 128.666 124.986 3.680 RESID 45 (L): HA 5.513 5.513 4.244 1.269 RESID 45 (L): CA 53.520 53.520 56.411 -2.891 RESID 45 (L): CB 44.660 44.660 42.193 2.467 RESID 45 (L): H 8.872 8.872 8.765 0.107 RESID 46 (S): N 112.566 112.566 115.410 -2.844 RESID 46 (S): HA 4.450 4.450 4.652 -0.202 RESID 46 (S): CA 57.131 57.131 57.419 -0.287 RESID 46 (S): CB 65.678 65.678 65.692 -0.014 RESID 46 (S): H 8.842 8.842 8.247 0.595 RESID 47 (L): N 122.920 122.920 123.480 -0.560 RESID 47 (L): HA 4.371 4.371 4.985 -0.614 RESID 47 (L): CA 53.414 53.414 53.735 -0.321 RESID 47 (L): CB 42.524 42.524 43.528 -1.004 RESID 47 (L): H 8.725 8.725 8.465 0.260 RESID 48 (N): N 124.391 124.391 124.915 -0.524 RESID 48 (N): HA 4.329 4.329 4.746 -0.417 RESID 48 (N): CA 51.800 51.800 52.717 -0.917 RESID 48 (N): CB 40.404 40.404 38.412 1.992 RESID 48 (N): H 8.244 8.244 7.930 0.314 RESID 49 (P): HA 4.400 4.400 4.422 -0.022 RESID 49 (P): CA 64.435 64.435 64.673 -0.238 RESID 49 (P): CB 31.733 31.733 32.161 -0.428 RESID 50 (S): N 111.068 111.068 112.622 -1.554 RESID 50 (S): HA 4.650 4.650 4.307 0.343 RESID 50 (S): CA 58.921 58.921 59.341 -0.420 RESID 50 (S): CB 63.136 63.136 63.295 -0.159 RESID 50 (S): H 7.503 7.503 8.489 -0.986 RESID 51 (Q): N 120.950 120.950 118.447 2.503 RESID 51 (Q): HA 4.675 4.675 4.521 0.154 RESID 51 (Q): CA 55.021 55.021 54.158 0.863 RESID 51 (Q): CB 33.062 33.062 32.372 0.690 RESID 51 (Q): H 8.227 8.227 7.179 1.048 RESID 52 (S): N 111.494 111.494 114.354 -2.860 RESID 52 (S): HA 4.491 4.491 4.535 -0.044 RESID 52 (S): CA 56.428 56.428 57.331 -0.903 RESID 52 (S): CB 65.576 65.576 65.099 0.477 RESID 52 (S): H 7.640 7.640 8.170 -0.530 RESID 53 (F): N 120.440 120.440 122.958 -2.518 RESID 53 (F): HA 4.406 4.406 4.119 0.287 RESID 53 (F): CA 60.287 60.287 58.789 1.498 RESID 53 (F): CB 39.905 39.905 39.034 0.871 RESID 53 (F): H 8.275 8.275 8.222 0.053 RESID 54 (I): N 117.110 117.110 118.624 -1.514 RESID 54 (I): HA 4.639 4.639 4.558 0.081 RESID 54 (I): CA 59.721 59.721 60.068 -0.347 RESID 54 (I): CB 41.361 41.361 41.799 -0.438 RESID 54 (I): H 8.445 8.445 7.652 0.793 RESID 55 (N): N 113.121 113.121 118.817 -5.696 RESID 55 (N): HA 4.289 4.289 4.396 -0.107 RESID 55 (N): CA 54.121 54.121 54.338 -0.217 RESID 55 (N): CB 37.095 37.095 37.488 -0.393 RESID 55 (N): H 8.889 8.889 9.203 -0.314 RESID 56 (G): N 107.932 107.932 102.368 5.564 RESID 56 (G): CA 45.800 45.800 45.078 0.722 RESID 56 (G): H 8.893 8.893 8.564 0.329 RESID 57 (E): N 119.260 119.260 121.279 -2.019 RESID 57 (E): HA 4.560 4.560 4.312 0.248 RESID 57 (E): CA 55.671 55.671 57.974 -2.303 RESID 57 (E): CB 30.016 30.016 30.345 -0.329 RESID 57 (E): H 7.594 7.594 8.006 -0.412 RESID 58 (S): N 109.893 109.893 112.559 -2.666 RESID 58 (S): HA 2.958 2.958 3.882 -0.924 RESID 58 (S): CA 56.966 56.966 57.037 -0.071 RESID 58 (S): CB 64.747 64.747 65.403 -0.656 RESID 58 (S): H 8.219 8.219 8.711 -0.492 RESID 59 (L): N 120.210 120.210 121.247 -1.037 RESID 59 (L): HA 5.089 5.089 5.122 -0.033 RESID 59 (L): CA 52.828 52.828 53.410 -0.582 RESID 59 (L): CB 46.525 46.525 45.269 1.256 RESID 59 (L): H 7.628 7.628 8.062 -0.434 RESID 60 (A): N 127.751 127.751 125.330 2.421 RESID 60 (A): HA 4.671 4.671 4.613 0.058 RESID 60 (A): CA 50.721 50.721 51.290 -0.569 RESID 60 (A): CB 23.163 23.163 22.346 0.817 RESID 60 (A): H 9.310 9.310 8.749 0.561 RESID 61 (S): N 114.104 114.104 116.271 -2.167 RESID 61 (S): HA 4.618 4.618 4.574 0.044 RESID 61 (S): CA 58.021 58.021 57.633 0.388 RESID 61 (S): CB 63.134 63.134 63.760 -0.626 RESID 61 (S): H 8.644 8.644 8.435 0.209 RESID 62 (G): N 112.403 112.403 114.803 -2.400 RESID 62 (G): CA 44.473 44.473 45.565 -1.092 RESID 62 (G): H 8.094 8.094 8.435 -0.341 RESID 63 (G): N 108.718 108.718 108.364 0.354 RESID 63 (G): CA 43.971 43.971 45.328 -1.357 RESID 63 (G): H 7.960 7.960 8.465 -0.505 RESID 64 (R): N 122.466 122.466 120.130 2.336 RESID 64 (R): HA 5.018 5.018 4.776 0.242 RESID 64 (R): CA 54.717 54.717 54.925 -0.207 RESID 64 (R): CB 31.111 31.111 31.686 -0.575 RESID 64 (R): H 8.687 8.687 8.157 0.530 N HA C CA CB H RESID 3 (T): 1.373 -0.052 ----- 1.342 -1.989 0.096 RESID 4 (A): 5.268 -0.030 ----- -1.286 0.810 0.800 RESID 5 (N): -3.029 0.050 ----- -1.438 -0.452 0.064 RESID 6 (I): -3.013 0.163 ----- -2.984 -3.005 -0.102 RESID 7 (L): 1.248 -0.009 ----- -0.636 -0.782 0.182 RESID 8 (N): -2.365 -0.164 ----- -0.867 -0.295 0.066 RESID 9 (I): 0.375 -0.032 ----- 0.329 0.196 0.160 RESID 10 (N): 1.305 0.189 ----- -0.563 0.019 -0.513 RESID 11 (E): -3.981 -0.387 ----- 0.570 -1.208 -0.071 RESID 12 (V): 0.243 -0.224 ----- -0.139 -0.302 -1.124 RESID 13 (V): -3.116 -0.022 ----- -0.026 0.147 -0.289 RESID 14 (I): -1.389 -0.043 ----- 0.072 0.780 0.211 RESID 15 (A): 1.338 -0.246 ----- 0.762 0.702 -0.012 RESID 16 (T): 1.168 0.170 ----- -0.523 -0.684 0.110 RESID 17 (G): -0.805 ----- ----- 1.333 ----- -0.131 RESID 18 (C): 1.652 0.164 ----- -4.939 10.909 0.082 RESID 19 (V): 2.277 -0.673 ----- 0.570 -0.267 0.085 RESID 20 (P): ----- -0.512 ----- 0.269 -0.518 ----- RESID 21 (A): 3.917 -0.174 ----- 0.190 -0.955 0.049 RESID 22 (G): 2.629 ----- ----- 0.357 ----- -0.990 RESID 23 (G): 1.934 ----- ----- 0.214 ----- 0.117 RESID 24 (N): -0.066 0.376 ----- -1.545 0.039 -0.048 RESID 25 (L): -1.490 -0.468 ----- 0.508 3.075 -0.119 RESID 26 (I): 3.275 0.445 ----- -0.608 -0.754 -0.149 RESID 27 (I): 0.178 -0.217 ----- 0.045 0.046 0.387 RESID 28 (R): -0.606 -0.343 ----- 0.868 -0.004 -0.243 RESID 29 (V): 0.167 -0.302 ----- -1.200 -1.026 0.185 RESID 30 (G): -2.787 ----- ----- -0.445 ----- -0.609 RESID 31 (S): 1.878 0.496 ----- -3.941 1.380 0.320 RESID 32 (D): -5.631 0.403 ----- -1.387 2.344 -0.206 RESID 33 (H): -5.226 0.339 ----- -0.764 -1.866 -0.589 RESID 34 (S): -1.198 0.016 ----- -1.000 -0.262 0.280 RESID 35 (Y): -1.675 0.058 ----- -1.529 1.096 -0.497 RESID 36 (L): 0.224 0.135 ----- -0.558 -1.985 0.417 RESID 37 (I): 1.750 -0.506 ----- -1.574 -2.831 -0.333 RESID 38 (R): -2.290 -0.120 ----- 0.156 -3.289 0.046 RESID 39 (A): -3.054 0.071 ----- -0.533 0.775 -0.188 RESID 40 (T): 1.028 -0.065 ----- 0.636 1.074 0.900 RESID 41 (V): -3.460 -0.185 ----- 1.252 -0.198 0.241 RESID 42 (S): -1.402 0.061 ----- -1.411 -1.443 -0.184 RESID 43 (C): -8.950 0.102 ----- -5.893 5.923 0.173 RESID 44 (G): -3.838 ----- ----- 1.590 ----- 0.168 RESID 45 (L): 3.680 1.269 ----- -2.891 2.467 0.107 RESID 46 (S): -2.844 -0.202 ----- -0.287 -0.014 0.595 RESID 47 (L): -0.560 -0.614 ----- -0.321 -1.004 0.260 RESID 48 (N): -0.524 -0.417 ----- -0.917 1.992 0.314 RESID 49 (P): ----- -0.022 ----- -0.238 -0.428 ----- RESID 50 (S): -1.554 0.343 ----- -0.420 -0.159 -0.986 RESID 51 (Q): 2.503 0.154 ----- 0.863 0.690 1.048 RESID 52 (S): -2.860 -0.044 ----- -0.903 0.477 -0.530 RESID 53 (F): -2.518 0.287 ----- 1.498 0.871 0.053 RESID 54 (I): -1.514 0.081 ----- -0.347 -0.438 0.793 RESID 55 (N): -5.696 -0.107 ----- -0.217 -0.393 -0.314 RESID 56 (G): 5.564 ----- ----- 0.722 ----- 0.329 RESID 57 (E): -2.019 0.248 ----- -2.303 -0.329 -0.412 RESID 58 (S): -2.666 -0.924 ----- -0.071 -0.656 -0.492 RESID 59 (L): -1.037 -0.033 ----- -0.582 1.256 -0.434 RESID 60 (A): 2.421 0.058 ----- -0.569 0.817 0.561 RESID 61 (S): -2.167 0.044 ----- 0.388 -0.626 0.209 RESID 62 (G): -2.400 ----- ----- -1.092 ----- -0.341 RESID 63 (G): 0.354 ----- ----- -1.357 ----- -0.505 RESID 64 (R): 2.336 0.242 ----- -0.207 -0.575 0.530 DATA CS_STAT_INFO N RMS: 2.813 ppm Count: 61 Average Difference: 0.617 +/- 2.768 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 71 Average Difference: 0.025 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.672 ppm Count: 63 Average Difference: 0.637 +/- 1.558 ppm DATA CS_STAT_INFO CB RMS: 2.474 ppm Count: 55 Average Difference: -0.345 +/- 2.472 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 61 Average Difference: 0.009 +/- 0.438 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.710 119.710 117.977 1.733 RESID 2 (C): HA 4.995 4.995 4.830 0.165 RESID 2 (C): CA 53.145 53.145 58.255 -5.111 RESID 2 (C): CB 39.052 39.052 32.033 7.019 RESID 2 (C): H 8.795 8.795 8.983 -0.188 RESID 3 (T): N 125.371 125.371 118.323 7.048 RESID 3 (T): HA 4.414 4.414 4.758 -0.344 RESID 3 (T): CA 64.657 64.657 61.982 2.675 RESID 3 (T): CB 67.799 67.799 71.231 -3.432 RESID 3 (T): H 8.661 8.661 8.725 -0.064 RESID 4 (A): N 134.190 134.190 128.149 6.041 RESID 4 (A): HA 4.696 4.696 4.743 -0.047 RESID 4 (A): CA 49.089 49.089 50.340 -1.251 RESID 4 (A): CB 22.500 22.500 21.699 0.801 RESID 4 (A): H 9.399 9.399 8.886 0.513 RESID 5 (N): N 118.868 118.868 121.588 -2.720 RESID 5 (N): HA 5.501 5.501 5.457 0.044 RESID 5 (N): CA 50.594 50.594 51.881 -1.287 RESID 5 (N): CB 40.703 40.703 41.255 -0.552 RESID 5 (N): H 8.835 8.835 8.716 0.119 RESID 6 (I): N 121.385 121.385 124.284 -2.899 RESID 6 (I): HA 5.030 5.030 4.769 0.261 RESID 6 (I): CA 56.452 56.452 59.435 -2.983 RESID 6 (I): CB 35.576 35.576 38.375 -2.799 RESID 6 (I): H 8.916 8.916 8.980 -0.064 RESID 7 (L): N 127.946 127.946 126.727 1.219 RESID 7 (L): HA 5.171 5.171 5.120 0.051 RESID 7 (L): CA 52.431 52.431 53.123 -0.692 RESID 7 (L): CB 43.684 43.684 44.349 -0.665 RESID 7 (L): H 9.021 9.021 8.791 0.230 RESID 8 (N): N 115.019 115.019 117.373 -2.354 RESID 8 (N): HA 4.761 4.761 4.991 -0.230 RESID 8 (N): CA 50.116 50.116 51.057 -0.941 RESID 8 (N): CB 39.010 39.010 39.341 -0.331 RESID 8 (N): H 8.420 8.420 8.395 0.025 RESID 9 (I): N 119.750 119.750 119.257 0.493 RESID 9 (I): HA 3.968 3.968 4.047 -0.079 RESID 9 (I): CA 63.440 63.440 63.230 0.210 RESID 9 (I): CB 38.455 38.455 38.236 0.219 RESID 9 (I): H 8.603 8.603 8.594 0.009 RESID 10 (N): N 117.730 117.730 116.664 1.066 RESID 10 (N): HA 4.857 4.857 4.767 0.090 RESID 10 (N): CA 52.584 52.584 52.831 -0.247 RESID 10 (N): CB 38.816 38.816 38.281 0.535 RESID 10 (N): H 7.239 7.239 7.790 -0.551 RESID 11 (E): N 111.489 111.489 114.095 -2.606 RESID 11 (E): HA 3.492 3.492 3.881 -0.389 RESID 11 (E): CA 58.131 58.131 57.575 0.556 RESID 11 (E): CB 25.794 25.794 27.562 -1.768 RESID 11 (E): H 8.203 8.203 8.274 -0.071 RESID 12 (V): N 120.210 120.210 120.128 0.082 RESID 12 (V): HA 3.951 3.951 4.217 -0.266 RESID 12 (V): CA 61.069 61.069 60.002 1.067 RESID 12 (V): CB 32.697 32.697 32.145 0.552 RESID 12 (V): H 7.541 7.541 8.717 -1.176 RESID 13 (V): N 125.991 125.991 129.766 -3.775 RESID 13 (V): HA 3.987 3.987 4.023 -0.036 RESID 13 (V): CA 63.862 63.862 64.145 -0.283 RESID 13 (V): CB 30.944 30.944 30.802 0.142 RESID 13 (V): H 8.488 8.488 8.771 -0.283 RESID 14 (I): N 121.875 121.875 123.552 -1.677 RESID 14 (I): HA 4.553 4.553 4.614 -0.061 RESID 14 (I): CA 61.021 61.021 60.945 0.076 RESID 14 (I): CB 39.529 39.529 38.753 0.776 RESID 14 (I): H 9.172 9.172 8.968 0.204 RESID 15 (A): N 123.505 123.505 122.355 1.150 RESID 15 (A): HA 4.578 4.578 4.817 -0.239 RESID 15 (A): CA 52.317 52.317 51.289 1.028 RESID 15 (A): CB 22.578 22.578 21.955 0.623 RESID 15 (A): H 7.921 7.921 7.917 0.004 RESID 16 (T): N 114.399 114.399 112.986 1.413 RESID 16 (T): HA 5.662 5.662 5.347 0.315 RESID 16 (T): CA 59.540 59.540 60.194 -0.654 RESID 16 (T): CB 70.587 70.587 71.249 -0.662 RESID 16 (T): H 8.542 8.542 8.373 0.169 RESID 17 (G): N 111.198 111.198 111.934 -0.736 RESID 17 (G): CA 44.935 44.935 43.653 1.282 RESID 17 (G): H 8.652 8.652 8.770 -0.118 RESID 18 (C): N 121.320 121.320 120.578 0.742 RESID 18 (C): HA 4.900 4.900 4.957 -0.057 RESID 18 (C): CA 53.478 53.478 57.498 -4.020 RESID 18 (C): CB 38.950 38.950 26.902 12.048 RESID 18 (C): H 8.614 8.614 8.574 0.040 RESID 19 (V): N 131.277 131.277 130.244 1.033 RESID 19 (V): HA 3.933 3.933 4.584 -0.651 RESID 19 (V): CA 59.593 59.593 59.174 0.419 RESID 19 (V): CB 33.295 33.295 34.176 -0.881 RESID 19 (V): H 9.171 9.171 8.926 0.245 RESID 20 (P): HA 3.986 3.986 4.450 -0.464 RESID 20 (P): CA 62.240 62.240 62.572 -0.332 RESID 20 (P): CB 31.967 31.967 32.449 -0.482 RESID 21 (A): N 127.536 127.536 123.621 3.915 RESID 21 (A): HA 3.858 3.858 4.046 -0.188 RESID 21 (A): CA 53.423 53.423 53.228 0.195 RESID 21 (A): CB 17.541 17.541 18.464 -0.923 RESID 21 (A): H 8.236 8.236 8.177 0.059 RESID 22 (G): N 114.694 114.694 112.660 2.034 RESID 22 (G): CA 45.765 45.765 45.412 0.353 RESID 22 (G): H 7.193 7.193 8.021 -0.828 RESID 23 (G): N 110.578 110.578 107.248 3.330 RESID 23 (G): CA 44.078 44.078 43.421 0.657 RESID 23 (G): H 8.221 8.221 7.928 0.293 RESID 24 (N): N 115.603 115.603 116.227 -0.624 RESID 24 (N): HA 5.548 5.548 4.856 0.692 RESID 24 (N): CA 51.341 51.341 52.060 -0.719 RESID 24 (N): CB 42.173 42.173 41.739 0.435 RESID 24 (N): H 8.301 8.301 8.404 -0.103 RESID 25 (L): N 119.164 119.164 121.874 -2.710 RESID 25 (L): HA 4.421 4.421 4.830 -0.409 RESID 25 (L): CA 54.643 54.643 54.506 0.137 RESID 25 (L): CB 49.271 49.271 46.002 3.269 RESID 25 (L): H 8.899 8.899 8.853 0.046 RESID 26 (I): N 126.281 126.281 123.029 3.252 RESID 26 (I): HA 4.608 4.608 4.526 0.082 RESID 26 (I): CA 60.721 60.721 60.750 -0.029 RESID 26 (I): CB 37.463 37.463 38.864 -1.401 RESID 26 (I): H 8.268 8.268 8.357 -0.089 RESID 27 (I): N 129.850 129.850 129.004 0.846 RESID 27 (I): HA 4.143 4.143 4.296 -0.153 RESID 27 (I): CA 60.421 60.421 60.226 0.195 RESID 27 (I): CB 39.969 39.969 39.907 0.062 RESID 27 (I): H 9.225 9.225 9.109 0.116 RESID 28 (R): N 128.111 128.111 128.808 -0.697 RESID 28 (R): HA 4.029 4.029 4.382 -0.353 RESID 28 (R): CA 56.030 56.030 55.042 0.988 RESID 28 (R): CB 30.085 30.085 29.931 0.154 RESID 28 (R): H 8.598 8.598 8.862 -0.264 RESID 29 (V): N 125.854 125.854 127.885 -2.031 RESID 29 (V): HA 3.812 3.812 4.149 -0.337 RESID 29 (V): CA 60.972 60.972 62.294 -1.322 RESID 29 (V): CB 30.479 30.479 31.178 -0.699 RESID 29 (V): H 8.227 8.227 8.451 -0.224 RESID 30 (G): N 112.077 112.077 117.310 -5.233 RESID 30 (G): CA 45.457 45.457 45.518 -0.061 RESID 30 (G): H 8.228 8.228 8.043 0.185 RESID 31 (S): N 116.389 116.389 117.934 -1.545 RESID 31 (S): HA 4.412 4.412 4.592 -0.180 RESID 31 (S): CA 57.774 57.774 58.246 -0.472 RESID 31 (S): CB 63.531 63.531 63.451 0.080 RESID 31 (S): H 8.846 8.846 8.460 0.386 RESID 32 (D): N 117.859 117.859 122.017 -4.158 RESID 32 (D): HA 4.710 4.710 4.733 -0.023 RESID 32 (D): CA 54.633 54.633 55.466 -0.833 RESID 32 (D): CB 43.282 43.282 42.052 1.230 RESID 32 (D): H 8.170 8.170 7.828 0.342 RESID 33 (H): N 112.292 112.292 114.269 -1.977 RESID 33 (H): HA 4.873 4.873 4.807 0.066 RESID 33 (H): CA 55.121 55.121 54.043 1.078 RESID 33 (H): CB 29.058 29.058 30.215 -1.157 RESID 33 (H): H 7.414 7.414 7.771 -0.357 RESID 34 (S): N 113.513 113.513 114.743 -1.230 RESID 34 (S): HA 4.833 4.833 4.995 -0.162 RESID 34 (S): CA 56.411 56.411 57.435 -1.024 RESID 34 (S): CB 66.064 66.064 66.004 0.060 RESID 34 (S): H 8.231 8.231 8.104 0.127 RESID 35 (Y): N 117.665 117.665 120.910 -3.245 RESID 35 (Y): HA 5.053 5.053 4.793 0.260 RESID 35 (Y): CA 54.855 54.855 56.825 -1.970 RESID 35 (Y): CB 43.014 43.014 42.196 0.818 RESID 35 (Y): H 8.550 8.550 8.889 -0.339 RESID 36 (L): N 125.141 125.141 123.909 1.232 RESID 36 (L): HA 4.695 4.695 4.475 0.220 RESID 36 (L): CA 54.334 54.334 54.722 -0.388 RESID 36 (L): CB 41.134 41.134 42.972 -1.838 RESID 36 (L): H 8.727 8.727 8.529 0.198 RESID 37 (I): N 128.082 128.082 125.272 2.810 RESID 37 (I): HA 4.607 4.607 5.326 -0.719 RESID 37 (I): CA 57.248 57.248 58.121 -0.873 RESID 37 (I): CB 36.877 36.877 39.254 -2.377 RESID 37 (I): H 8.784 8.784 9.171 -0.387 RESID 38 (R): N 123.179 123.179 125.565 -2.386 RESID 38 (R): HA 4.899 4.899 4.905 -0.006 RESID 38 (R): CA 53.903 53.903 53.888 0.015 RESID 38 (R): CB 30.846 30.846 34.395 -3.549 RESID 38 (R): H 8.969 8.969 8.964 0.005 RESID 39 (A): N 121.356 121.356 122.879 -1.523 RESID 39 (A): HA 5.484 5.484 5.456 0.028 RESID 39 (A): CA 49.469 49.469 49.923 -0.454 RESID 39 (A): CB 23.163 23.163 22.306 0.857 RESID 39 (A): H 8.351 8.351 8.457 -0.106 RESID 40 (T): N 112.928 112.928 111.625 1.303 RESID 40 (T): HA 4.579 4.579 4.642 -0.063 RESID 40 (T): CA 60.520 60.520 59.874 0.646 RESID 40 (T): CB 71.257 71.257 70.180 1.077 RESID 40 (T): H 8.937 8.937 8.046 0.891 RESID 41 (V): N 116.259 116.259 119.196 -2.937 RESID 41 (V): HA 3.725 3.725 3.947 -0.222 RESID 41 (V): CA 65.196 65.196 64.074 1.122 RESID 41 (V): CB 31.015 31.015 31.277 -0.262 RESID 41 (V): H 8.803 8.803 8.448 0.355 RESID 42 (S): N 112.207 112.207 113.625 -1.418 RESID 42 (S): HA 4.574 4.574 4.530 0.044 RESID 42 (S): CA 56.921 56.921 58.345 -1.424 RESID 42 (S): CB 62.406 62.406 63.721 -1.315 RESID 42 (S): H 7.437 7.437 7.608 -0.171 RESID 43 (C): N 111.198 111.198 119.649 -8.451 RESID 43 (C): HA 4.306 4.306 4.148 0.158 RESID 43 (C): CA 53.508 53.508 59.420 -5.912 RESID 43 (C): CB 31.318 31.318 25.220 6.098 RESID 43 (C): H 7.992 7.992 7.714 0.278 RESID 44 (G): N 107.572 107.572 110.927 -3.355 RESID 44 (G): CA 45.624 45.624 44.055 1.569 RESID 44 (G): H 8.260 8.260 7.968 0.292 RESID 45 (L): N 128.666 128.666 125.512 3.154 RESID 45 (L): HA 5.513 5.513 4.196 1.317 RESID 45 (L): CA 53.520 53.520 56.445 -2.925 RESID 45 (L): CB 44.660 44.660 42.539 2.120 RESID 45 (L): H 8.872 8.872 8.667 0.205 RESID 46 (S): N 112.566 112.566 116.643 -4.077 RESID 46 (S): HA 4.450 4.450 4.654 -0.204 RESID 46 (S): CA 57.131 57.131 57.579 -0.448 RESID 46 (S): CB 65.678 65.678 66.021 -0.343 RESID 46 (S): H 8.842 8.842 8.181 0.661 RESID 47 (L): N 122.920 122.920 123.012 -0.092 RESID 47 (L): HA 4.371 4.371 5.129 -0.758 RESID 47 (L): CA 53.414 53.414 53.234 0.180 RESID 47 (L): CB 42.524 42.524 44.927 -2.403 RESID 47 (L): H 8.725 8.725 8.448 0.277 RESID 48 (N): N 124.391 124.391 123.565 0.826 RESID 48 (N): HA 4.329 4.329 4.749 -0.420 RESID 48 (N): CA 51.800 51.800 52.859 -1.059 RESID 48 (N): CB 40.404 40.404 39.368 1.036 RESID 48 (N): H 8.244 8.244 7.973 0.271 RESID 49 (P): HA 4.400 4.400 4.483 -0.083 RESID 49 (P): CA 64.435 64.435 64.330 0.105 RESID 49 (P): CB 31.733 31.733 31.937 -0.204 RESID 50 (S): N 111.068 111.068 112.855 -1.787 RESID 50 (S): HA 4.650 4.650 4.362 0.288 RESID 50 (S): CA 58.921 58.921 58.896 0.025 RESID 50 (S): CB 63.136 63.136 63.577 -0.441 RESID 50 (S): H 7.503 7.503 8.595 -1.092 RESID 51 (Q): N 120.950 120.950 119.452 1.498 RESID 51 (Q): HA 4.675 4.675 4.522 0.153 RESID 51 (Q): CA 55.021 55.021 54.200 0.821 RESID 51 (Q): CB 33.062 33.062 32.218 0.844 RESID 51 (Q): H 8.227 8.227 7.325 0.902 RESID 52 (S): N 111.494 111.494 114.616 -3.122 RESID 52 (S): HA 4.491 4.491 4.601 -0.110 RESID 52 (S): CA 56.428 56.428 57.658 -1.230 RESID 52 (S): CB 65.576 65.576 65.052 0.524 RESID 52 (S): H 7.640 7.640 8.243 -0.603 RESID 53 (F): N 120.440 120.440 122.787 -2.347 RESID 53 (F): HA 4.406 4.406 4.519 -0.113 RESID 53 (F): CA 60.287 60.287 58.995 1.292 RESID 53 (F): CB 39.905 39.905 39.133 0.772 RESID 53 (F): H 8.275 8.275 8.280 -0.005 RESID 54 (I): N 117.110 117.110 119.022 -1.912 RESID 54 (I): HA 4.639 4.639 4.665 -0.026 RESID 54 (I): CA 59.721 59.721 60.214 -0.492 RESID 54 (I): CB 41.361 41.361 41.834 -0.473 RESID 54 (I): H 8.445 8.445 9.035 -0.590 RESID 55 (N): N 113.121 113.121 118.249 -5.128 RESID 55 (N): HA 4.289 4.289 4.443 -0.154 RESID 55 (N): CA 54.121 54.121 54.758 -0.637 RESID 55 (N): CB 37.095 37.095 37.961 -0.866 RESID 55 (N): H 8.889 8.889 9.306 -0.417 RESID 56 (G): N 107.932 107.932 101.542 6.390 RESID 56 (G): CA 45.800 45.800 45.361 0.439 RESID 56 (G): H 8.893 8.893 8.419 0.474 RESID 57 (E): N 119.260 119.260 121.880 -2.620 RESID 57 (E): HA 4.560 4.560 4.534 0.026 RESID 57 (E): CA 55.671 55.671 57.905 -2.234 RESID 57 (E): CB 30.016 30.016 30.240 -0.224 RESID 57 (E): H 7.594 7.594 8.051 -0.457 RESID 58 (S): N 109.893 109.893 113.409 -3.516 RESID 58 (S): HA 2.958 2.958 4.261 -1.303 RESID 58 (S): CA 56.966 56.966 57.324 -0.358 RESID 58 (S): CB 64.747 64.747 65.517 -0.770 RESID 58 (S): H 8.219 8.219 8.795 -0.576 RESID 59 (L): N 120.210 120.210 121.425 -1.215 RESID 59 (L): HA 5.089 5.089 4.947 0.142 RESID 59 (L): CA 52.828 52.828 53.504 -0.676 RESID 59 (L): CB 46.525 46.525 45.370 1.155 RESID 59 (L): H 7.628 7.628 8.289 -0.661 RESID 60 (A): N 127.751 127.751 125.614 2.137 RESID 60 (A): HA 4.671 4.671 4.585 0.086 RESID 60 (A): CA 50.721 50.721 51.200 -0.479 RESID 60 (A): CB 23.163 23.163 22.206 0.957 RESID 60 (A): H 9.310 9.310 8.717 0.593 RESID 61 (S): N 114.104 114.104 116.354 -2.250 RESID 61 (S): HA 4.618 4.618 4.310 0.308 RESID 61 (S): CA 58.021 58.021 58.938 -0.916 RESID 61 (S): CB 63.134 63.134 63.630 -0.496 RESID 61 (S): H 8.644 8.644 8.503 0.141 RESID 62 (G): N 112.403 112.403 112.794 -0.391 RESID 62 (G): CA 44.473 44.473 44.952 -0.479 RESID 62 (G): H 8.094 8.094 8.465 -0.371 RESID 63 (G): N 108.718 108.718 108.700 0.018 RESID 63 (G): CA 43.971 43.971 44.690 -0.719 RESID 63 (G): H 7.960 7.960 7.835 0.125 RESID 64 (R): N 122.466 122.466 121.107 1.359 RESID 64 (R): HA 5.018 5.018 4.735 0.283 RESID 64 (R): CA 54.717 54.717 54.992 -0.275 RESID 64 (R): CB 31.111 31.111 31.260 -0.149 RESID 64 (R): H 8.687 8.687 8.232 0.455 N HA C CA CB H RESID 3 (T): 7.048 -0.344 ----- 2.675 -3.432 -0.064 RESID 4 (A): 6.041 -0.047 ----- -1.251 0.801 0.513 RESID 5 (N): -2.720 0.044 ----- -1.287 -0.552 0.119 RESID 6 (I): -2.899 0.261 ----- -2.983 -2.799 -0.064 RESID 7 (L): 1.219 0.051 ----- -0.692 -0.665 0.230 RESID 8 (N): -2.354 -0.230 ----- -0.941 -0.331 0.025 RESID 9 (I): 0.493 -0.079 ----- 0.210 0.219 0.009 RESID 10 (N): 1.066 0.090 ----- -0.247 0.535 -0.551 RESID 11 (E): -2.606 -0.389 ----- 0.556 -1.768 -0.071 RESID 12 (V): 0.082 -0.266 ----- 1.067 0.552 -1.176 RESID 13 (V): -3.775 -0.036 ----- -0.283 0.142 -0.283 RESID 14 (I): -1.677 -0.061 ----- 0.076 0.776 0.204 RESID 15 (A): 1.150 -0.239 ----- 1.028 0.623 0.004 RESID 16 (T): 1.413 0.315 ----- -0.654 -0.662 0.169 RESID 17 (G): -0.736 ----- ----- 1.282 ----- -0.118 RESID 18 (C): 0.742 -0.057 ----- -4.020 12.048 0.040 RESID 19 (V): 1.033 -0.651 ----- 0.419 -0.881 0.245 RESID 20 (P): ----- -0.464 ----- -0.332 -0.482 ----- RESID 21 (A): 3.915 -0.188 ----- 0.195 -0.923 0.059 RESID 22 (G): 2.034 ----- ----- 0.353 ----- -0.828 RESID 23 (G): 3.330 ----- ----- 0.657 ----- 0.293 RESID 24 (N): -0.624 0.692 ----- -0.719 0.435 -0.103 RESID 25 (L): -2.710 -0.409 ----- 0.137 3.269 0.046 RESID 26 (I): 3.252 0.082 ----- -0.029 -1.401 -0.089 RESID 27 (I): 0.846 -0.153 ----- 0.195 0.062 0.116 RESID 28 (R): -0.697 -0.353 ----- 0.988 0.154 -0.264 RESID 29 (V): -2.031 -0.337 ----- -1.322 -0.699 -0.224 RESID 30 (G): -5.233 ----- ----- -0.061 ----- 0.185 RESID 31 (S): -1.545 -0.180 ----- -0.472 0.080 0.386 RESID 32 (D): -4.158 -0.023 ----- -0.833 1.230 0.342 RESID 33 (H): -1.977 0.066 ----- 1.078 -1.157 -0.357 RESID 34 (S): -1.230 -0.162 ----- -1.024 0.060 0.127 RESID 35 (Y): -3.245 0.260 ----- -1.970 0.818 -0.339 RESID 36 (L): 1.232 0.220 ----- -0.388 -1.838 0.198 RESID 37 (I): 2.810 -0.719 ----- -0.873 -2.377 -0.387 RESID 38 (R): -2.386 -0.006 ----- 0.015 -3.549 0.005 RESID 39 (A): -1.523 0.028 ----- -0.454 0.857 -0.106 RESID 40 (T): 1.303 -0.063 ----- 0.646 1.077 0.891 RESID 41 (V): -2.937 -0.222 ----- 1.122 -0.262 0.355 RESID 42 (S): -1.418 0.044 ----- -1.424 -1.315 -0.171 RESID 43 (C): -8.451 0.158 ----- -5.912 6.098 0.278 RESID 44 (G): -3.355 ----- ----- 1.569 ----- 0.292 RESID 45 (L): 3.154 1.317 ----- -2.925 2.120 0.205 RESID 46 (S): -4.077 -0.204 ----- -0.448 -0.343 0.661 RESID 47 (L): -0.092 -0.758 ----- 0.180 -2.403 0.277 RESID 48 (N): 0.826 -0.420 ----- -1.059 1.036 0.271 RESID 49 (P): ----- -0.083 ----- 0.105 -0.204 ----- RESID 50 (S): -1.787 0.288 ----- 0.025 -0.441 -1.092 RESID 51 (Q): 1.498 0.153 ----- 0.821 0.844 0.902 RESID 52 (S): -3.122 -0.110 ----- -1.230 0.524 -0.603 RESID 53 (F): -2.347 -0.113 ----- 1.292 0.772 -0.005 RESID 54 (I): -1.912 -0.026 ----- -0.492 -0.473 -0.590 RESID 55 (N): -5.128 -0.154 ----- -0.637 -0.866 -0.417 RESID 56 (G): 6.390 ----- ----- 0.439 ----- 0.474 RESID 57 (E): -2.620 0.026 ----- -2.234 -0.224 -0.457 RESID 58 (S): -3.516 -1.303 ----- -0.358 -0.770 -0.576 RESID 59 (L): -1.215 0.142 ----- -0.676 1.155 -0.661 RESID 60 (A): 2.137 0.086 ----- -0.479 0.957 0.593 RESID 61 (S): -2.250 0.308 ----- -0.916 -0.496 0.141 RESID 62 (G): -0.391 ----- ----- -0.479 ----- -0.371 RESID 63 (G): 0.018 ----- ----- -0.719 ----- 0.125 RESID 64 (R): 1.359 0.283 ----- -0.275 -0.149 0.455 DATA CS_STAT_INFO N RMS: 2.929 ppm Count: 61 Average Difference: 0.535 +/- 2.904 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 71 Average Difference: 0.069 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.508 ppm Count: 63 Average Difference: 0.462 +/- 1.447 ppm DATA CS_STAT_INFO CB RMS: 2.410 ppm Count: 55 Average Difference: -0.233 +/- 2.421 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 61 Average Difference: 0.015 +/- 0.419 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.710 119.710 118.737 0.973 RESID 2 (C): HA 4.995 4.995 4.720 0.275 RESID 2 (C): CA 53.145 53.145 57.726 -4.581 RESID 2 (C): CB 39.052 39.052 31.521 7.531 RESID 2 (C): H 8.795 8.795 8.851 -0.056 RESID 3 (T): N 125.371 125.371 118.459 6.912 RESID 3 (T): HA 4.414 4.414 4.841 -0.427 RESID 3 (T): CA 64.657 64.657 61.909 2.748 RESID 3 (T): CB 67.799 67.799 70.692 -2.893 RESID 3 (T): H 8.661 8.661 8.712 -0.051 RESID 4 (A): N 134.190 134.190 129.352 4.838 RESID 4 (A): HA 4.696 4.696 4.696 0.000 RESID 4 (A): CA 49.089 49.089 50.123 -1.034 RESID 4 (A): CB 22.500 22.500 21.663 0.837 RESID 4 (A): H 9.399 9.399 8.773 0.626 RESID 5 (N): N 118.868 118.868 122.047 -3.179 RESID 5 (N): HA 5.501 5.501 5.445 0.056 RESID 5 (N): CA 50.594 50.594 52.111 -1.517 RESID 5 (N): CB 40.703 40.703 40.883 -0.180 RESID 5 (N): H 8.835 8.835 9.074 -0.239 RESID 6 (I): N 121.385 121.385 124.527 -3.142 RESID 6 (I): HA 5.030 5.030 4.843 0.187 RESID 6 (I): CA 56.452 56.452 59.501 -3.049 RESID 6 (I): CB 35.576 35.576 38.261 -2.684 RESID 6 (I): H 8.916 8.916 8.977 -0.061 RESID 7 (L): N 127.946 127.946 126.609 1.337 RESID 7 (L): HA 5.171 5.171 5.198 -0.027 RESID 7 (L): CA 52.431 52.431 53.087 -0.655 RESID 7 (L): CB 43.684 43.684 44.536 -0.852 RESID 7 (L): H 9.021 9.021 8.844 0.177 RESID 8 (N): N 115.019 115.019 117.325 -2.306 RESID 8 (N): HA 4.761 4.761 4.971 -0.210 RESID 8 (N): CA 50.116 50.116 51.010 -0.894 RESID 8 (N): CB 39.010 39.010 39.346 -0.336 RESID 8 (N): H 8.420 8.420 8.357 0.063 RESID 9 (I): N 119.750 119.750 119.358 0.392 RESID 9 (I): HA 3.968 3.968 4.028 -0.060 RESID 9 (I): CA 63.440 63.440 63.100 0.340 RESID 9 (I): CB 38.455 38.455 38.191 0.264 RESID 9 (I): H 8.603 8.603 8.546 0.057 RESID 10 (N): N 117.730 117.730 116.310 1.420 RESID 10 (N): HA 4.857 4.857 4.740 0.117 RESID 10 (N): CA 52.584 52.584 53.297 -0.713 RESID 10 (N): CB 38.816 38.816 38.744 0.072 RESID 10 (N): H 7.239 7.239 7.762 -0.523 RESID 11 (E): N 111.489 111.489 114.383 -2.894 RESID 11 (E): HA 3.492 3.492 3.857 -0.365 RESID 11 (E): CA 58.131 58.131 57.588 0.543 RESID 11 (E): CB 25.794 25.794 27.042 -1.248 RESID 11 (E): H 8.203 8.203 8.271 -0.068 RESID 12 (V): N 120.210 120.210 120.053 0.157 RESID 12 (V): HA 3.951 3.951 4.151 -0.200 RESID 12 (V): CA 61.069 61.069 61.702 -0.633 RESID 12 (V): CB 32.697 32.697 32.767 -0.070 RESID 12 (V): H 7.541 7.541 8.671 -1.130 RESID 13 (V): N 125.991 125.991 129.324 -3.333 RESID 13 (V): HA 3.987 3.987 3.987 0.000 RESID 13 (V): CA 63.862 63.862 63.708 0.154 RESID 13 (V): CB 30.944 30.944 30.802 0.142 RESID 13 (V): H 8.488 8.488 8.683 -0.195 RESID 14 (I): N 121.875 121.875 123.263 -1.388 RESID 14 (I): HA 4.553 4.553 4.599 -0.046 RESID 14 (I): CA 61.021 61.021 60.969 0.052 RESID 14 (I): CB 39.529 39.529 38.805 0.724 RESID 14 (I): H 9.172 9.172 8.993 0.179 RESID 15 (A): N 123.505 123.505 122.132 1.373 RESID 15 (A): HA 4.578 4.578 4.819 -0.241 RESID 15 (A): CA 52.317 52.317 51.674 0.643 RESID 15 (A): CB 22.578 22.578 21.880 0.698 RESID 15 (A): H 7.921 7.921 7.938 -0.017 RESID 16 (T): N 114.399 114.399 113.160 1.239 RESID 16 (T): HA 5.662 5.662 5.507 0.155 RESID 16 (T): CA 59.540 59.540 60.032 -0.492 RESID 16 (T): CB 70.587 70.587 71.260 -0.673 RESID 16 (T): H 8.542 8.542 8.450 0.092 RESID 17 (G): N 111.198 111.198 112.100 -0.902 RESID 17 (G): CA 44.935 44.935 43.867 1.069 RESID 17 (G): H 8.652 8.652 8.973 -0.321 RESID 18 (C): N 121.320 121.320 117.762 3.558 RESID 18 (C): HA 4.900 4.900 5.289 -0.389 RESID 18 (C): CA 53.478 53.478 55.714 -2.236 RESID 18 (C): CB 38.950 38.950 28.772 10.178 RESID 18 (C): H 8.614 8.614 8.407 0.207 RESID 19 (V): N 131.277 131.277 124.560 6.717 RESID 19 (V): HA 3.933 3.933 4.567 -0.634 RESID 19 (V): CA 59.593 59.593 59.172 0.421 RESID 19 (V): CB 33.295 33.295 33.602 -0.307 RESID 19 (V): H 9.171 9.171 8.626 0.545 RESID 20 (P): HA 3.986 3.986 4.621 -0.635 RESID 20 (P): CA 62.240 62.240 62.379 -0.139 RESID 20 (P): CB 31.967 31.967 31.724 0.243 RESID 21 (A): N 127.536 127.536 125.652 1.884 RESID 21 (A): HA 3.858 3.858 4.067 -0.209 RESID 21 (A): CA 53.423 53.423 52.973 0.450 RESID 21 (A): CB 17.541 17.541 18.617 -1.076 RESID 21 (A): H 8.236 8.236 8.375 -0.139 RESID 22 (G): N 114.694 114.694 112.744 1.950 RESID 22 (G): CA 45.765 45.765 45.485 0.280 RESID 22 (G): H 7.193 7.193 8.189 -0.996 RESID 23 (G): N 110.578 110.578 107.709 2.869 RESID 23 (G): CA 44.078 44.078 43.803 0.275 RESID 23 (G): H 8.221 8.221 8.274 -0.053 RESID 24 (N): N 115.603 115.603 116.216 -0.613 RESID 24 (N): HA 5.548 5.548 5.178 0.370 RESID 24 (N): CA 51.341 51.341 52.205 -0.864 RESID 24 (N): CB 42.173 42.173 41.859 0.314 RESID 24 (N): H 8.301 8.301 8.309 -0.008 RESID 25 (L): N 119.164 119.164 120.861 -1.697 RESID 25 (L): HA 4.421 4.421 4.840 -0.419 RESID 25 (L): CA 54.643 54.643 54.553 0.090 RESID 25 (L): CB 49.271 49.271 46.058 3.213 RESID 25 (L): H 8.899 8.899 8.760 0.139 RESID 26 (I): N 126.281 126.281 123.297 2.984 RESID 26 (I): HA 4.608 4.608 4.380 0.228 RESID 26 (I): CA 60.721 60.721 60.874 -0.153 RESID 26 (I): CB 37.463 37.463 38.353 -0.890 RESID 26 (I): H 8.268 8.268 8.349 -0.081 RESID 27 (I): N 129.850 129.850 129.879 -0.029 RESID 27 (I): HA 4.143 4.143 4.236 -0.093 RESID 27 (I): CA 60.421 60.421 60.368 0.053 RESID 27 (I): CB 39.969 39.969 39.268 0.701 RESID 27 (I): H 9.225 9.225 9.045 0.180 RESID 28 (R): N 128.111 128.111 128.887 -0.776 RESID 28 (R): HA 4.029 4.029 4.348 -0.319 RESID 28 (R): CA 56.030 56.030 54.853 1.177 RESID 28 (R): CB 30.085 30.085 30.044 0.041 RESID 28 (R): H 8.598 8.598 8.774 -0.176 RESID 29 (V): N 125.854 125.854 127.687 -1.833 RESID 29 (V): HA 3.812 3.812 4.152 -0.340 RESID 29 (V): CA 60.972 60.972 60.917 0.055 RESID 29 (V): CB 30.479 30.479 30.664 -0.185 RESID 29 (V): H 8.227 8.227 8.342 -0.115 RESID 30 (G): N 112.077 112.077 118.000 -5.923 RESID 30 (G): CA 45.457 45.457 45.858 -0.402 RESID 30 (G): H 8.228 8.228 7.842 0.386 RESID 31 (S): N 116.389 116.389 117.300 -0.911 RESID 31 (S): HA 4.412 4.412 4.707 -0.295 RESID 31 (S): CA 57.774 57.774 57.638 0.136 RESID 31 (S): CB 63.531 63.531 63.590 -0.059 RESID 31 (S): H 8.846 8.846 8.299 0.547 RESID 32 (D): N 117.859 117.859 123.325 -5.466 RESID 32 (D): HA 4.710 4.710 4.846 -0.136 RESID 32 (D): CA 54.633 54.633 55.632 -0.999 RESID 32 (D): CB 43.282 43.282 42.284 0.998 RESID 32 (D): H 8.170 8.170 7.954 0.216 RESID 33 (H): N 112.292 112.292 116.247 -3.955 RESID 33 (H): HA 4.873 4.873 4.771 0.102 RESID 33 (H): CA 55.121 55.121 55.570 -0.449 RESID 33 (H): CB 29.058 29.058 33.772 -4.714 RESID 33 (H): H 7.414 7.414 7.832 -0.418 RESID 34 (S): N 113.513 113.513 114.229 -0.716 RESID 34 (S): HA 4.833 4.833 5.024 -0.191 RESID 34 (S): CA 56.411 56.411 57.767 -1.356 RESID 34 (S): CB 66.064 66.064 65.407 0.657 RESID 34 (S): H 8.231 8.231 8.030 0.201 RESID 35 (Y): N 117.665 117.665 122.089 -4.424 RESID 35 (Y): HA 5.053 5.053 4.814 0.239 RESID 35 (Y): CA 54.855 54.855 57.113 -2.258 RESID 35 (Y): CB 43.014 43.014 41.944 1.069 RESID 35 (Y): H 8.550 8.550 9.074 -0.524 RESID 36 (L): N 125.141 125.141 125.973 -0.832 RESID 36 (L): HA 4.695 4.695 4.801 -0.106 RESID 36 (L): CA 54.334 54.334 54.531 -0.197 RESID 36 (L): CB 41.134 41.134 42.669 -1.535 RESID 36 (L): H 8.727 8.727 8.841 -0.114 RESID 37 (I): N 128.082 128.082 128.123 -0.041 RESID 37 (I): HA 4.607 4.607 5.024 -0.417 RESID 37 (I): CA 57.248 57.248 58.470 -1.222 RESID 37 (I): CB 36.877 36.877 37.609 -0.733 RESID 37 (I): H 8.784 8.784 9.093 -0.309 RESID 38 (R): N 123.179 123.179 127.192 -4.013 RESID 38 (R): HA 4.899 4.899 4.812 0.087 RESID 38 (R): CA 53.903 53.903 54.698 -0.795 RESID 38 (R): CB 30.846 30.846 33.340 -2.494 RESID 38 (R): H 8.969 8.969 8.726 0.243 RESID 39 (A): N 121.356 121.356 120.379 0.977 RESID 39 (A): HA 5.484 5.484 5.049 0.435 RESID 39 (A): CA 49.469 49.469 50.710 -1.241 RESID 39 (A): CB 23.163 23.163 22.098 1.065 RESID 39 (A): H 8.351 8.351 8.569 -0.218 RESID 40 (T): N 112.928 112.928 114.499 -1.571 RESID 40 (T): HA 4.579 4.579 4.351 0.228 RESID 40 (T): CA 60.520 60.520 60.881 -0.361 RESID 40 (T): CB 71.257 71.257 69.580 1.677 RESID 40 (T): H 8.937 8.937 8.092 0.845 RESID 41 (V): N 116.259 116.259 119.904 -3.645 RESID 41 (V): HA 3.725 3.725 3.907 -0.182 RESID 41 (V): CA 65.196 65.196 64.254 0.942 RESID 41 (V): CB 31.015 31.015 31.150 -0.135 RESID 41 (V): H 8.803 8.803 8.548 0.255 RESID 42 (S): N 112.207 112.207 113.870 -1.663 RESID 42 (S): HA 4.574 4.574 4.525 0.049 RESID 42 (S): CA 56.921 56.921 57.517 -0.596 RESID 42 (S): CB 62.406 62.406 63.280 -0.874 RESID 42 (S): H 7.437 7.437 7.664 -0.227 RESID 43 (C): N 111.198 111.198 120.281 -9.083 RESID 43 (C): HA 4.306 4.306 4.146 0.160 RESID 43 (C): CA 53.508 53.508 59.730 -6.222 RESID 43 (C): CB 31.318 31.318 25.828 5.490 RESID 43 (C): H 7.992 7.992 7.816 0.176 RESID 44 (G): N 107.572 107.572 115.915 -8.343 RESID 44 (G): CA 45.624 45.624 44.327 1.297 RESID 44 (G): H 8.260 8.260 8.330 -0.070 RESID 45 (L): N 128.666 128.666 125.288 3.378 RESID 45 (L): HA 5.513 5.513 4.486 1.027 RESID 45 (L): CA 53.520 53.520 56.386 -2.866 RESID 45 (L): CB 44.660 44.660 41.867 2.793 RESID 45 (L): H 8.872 8.872 8.702 0.170 RESID 46 (S): N 112.566 112.566 116.442 -3.876 RESID 46 (S): HA 4.450 4.450 4.672 -0.222 RESID 46 (S): CA 57.131 57.131 57.602 -0.471 RESID 46 (S): CB 65.678 65.678 65.552 0.126 RESID 46 (S): H 8.842 8.842 8.299 0.543 RESID 47 (L): N 122.920 122.920 122.702 0.218 RESID 47 (L): HA 4.371 4.371 4.872 -0.501 RESID 47 (L): CA 53.414 53.414 53.775 -0.361 RESID 47 (L): CB 42.524 42.524 44.006 -1.482 RESID 47 (L): H 8.725 8.725 8.374 0.351 RESID 48 (N): N 124.391 124.391 125.339 -0.948 RESID 48 (N): HA 4.329 4.329 4.753 -0.424 RESID 48 (N): CA 51.800 51.800 53.470 -1.670 RESID 48 (N): CB 40.404 40.404 38.660 1.744 RESID 48 (N): H 8.244 8.244 8.065 0.179 RESID 49 (P): HA 4.400 4.400 4.465 -0.065 RESID 49 (P): CA 64.435 64.435 64.820 -0.386 RESID 49 (P): CB 31.733 31.733 32.097 -0.364 RESID 50 (S): N 111.068 111.068 113.018 -1.950 RESID 50 (S): HA 4.650 4.650 4.300 0.350 RESID 50 (S): CA 58.921 58.921 59.692 -0.771 RESID 50 (S): CB 63.136 63.136 63.276 -0.140 RESID 50 (S): H 7.503 7.503 8.514 -1.011 RESID 51 (Q): N 120.950 120.950 118.243 2.707 RESID 51 (Q): HA 4.675 4.675 4.533 0.142 RESID 51 (Q): CA 55.021 55.021 54.543 0.478 RESID 51 (Q): CB 33.062 33.062 31.853 1.209 RESID 51 (Q): H 8.227 8.227 7.255 0.972 RESID 52 (S): N 111.494 111.494 114.010 -2.516 RESID 52 (S): HA 4.491 4.491 4.554 -0.063 RESID 52 (S): CA 56.428 56.428 57.113 -0.685 RESID 52 (S): CB 65.576 65.576 65.342 0.234 RESID 52 (S): H 7.640 7.640 8.205 -0.565 RESID 53 (F): N 120.440 120.440 123.068 -2.628 RESID 53 (F): HA 4.406 4.406 4.406 0.000 RESID 53 (F): CA 60.287 60.287 59.676 0.611 RESID 53 (F): CB 39.905 39.905 38.818 1.087 RESID 53 (F): H 8.275 8.275 8.307 -0.032 RESID 54 (I): N 117.110 117.110 119.026 -1.916 RESID 54 (I): HA 4.639 4.639 4.625 0.014 RESID 54 (I): CA 59.721 59.721 60.291 -0.570 RESID 54 (I): CB 41.361 41.361 41.548 -0.187 RESID 54 (I): H 8.445 8.445 7.933 0.512 RESID 55 (N): N 113.121 113.121 116.294 -3.173 RESID 55 (N): HA 4.289 4.289 4.381 -0.092 RESID 55 (N): CA 54.121 54.121 53.813 0.308 RESID 55 (N): CB 37.095 37.095 36.845 0.250 RESID 55 (N): H 8.889 8.889 9.079 -0.190 RESID 56 (G): N 107.932 107.932 101.131 6.801 RESID 56 (G): CA 45.800 45.800 45.218 0.582 RESID 56 (G): H 8.893 8.893 8.353 0.540 RESID 57 (E): N 119.260 119.260 121.614 -2.354 RESID 57 (E): HA 4.560 4.560 4.285 0.275 RESID 57 (E): CA 55.671 55.671 57.905 -2.234 RESID 57 (E): CB 30.016 30.016 30.237 -0.221 RESID 57 (E): H 7.594 7.594 7.925 -0.331 RESID 58 (S): N 109.893 109.893 113.341 -3.448 RESID 58 (S): HA 2.958 2.958 4.229 -1.271 RESID 58 (S): CA 56.966 56.966 57.009 -0.043 RESID 58 (S): CB 64.747 64.747 65.652 -0.905 RESID 58 (S): H 8.219 8.219 8.782 -0.563 RESID 59 (L): N 120.210 120.210 121.330 -1.120 RESID 59 (L): HA 5.089 5.089 5.083 0.006 RESID 59 (L): CA 52.828 52.828 53.422 -0.594 RESID 59 (L): CB 46.525 46.525 45.346 1.179 RESID 59 (L): H 7.628 7.628 8.213 -0.585 RESID 60 (A): N 127.751 127.751 125.892 1.859 RESID 60 (A): HA 4.671 4.671 4.609 0.062 RESID 60 (A): CA 50.721 50.721 51.324 -0.603 RESID 60 (A): CB 23.163 23.163 22.321 0.842 RESID 60 (A): H 9.310 9.310 8.763 0.547 RESID 61 (S): N 114.104 114.104 114.764 -0.660 RESID 61 (S): HA 4.618 4.618 4.870 -0.252 RESID 61 (S): CA 58.021 58.021 58.052 -0.031 RESID 61 (S): CB 63.134 63.134 63.949 -0.815 RESID 61 (S): H 8.644 8.644 8.483 0.161 RESID 62 (G): N 112.403 112.403 109.793 2.610 RESID 62 (G): CA 44.473 44.473 45.676 -1.203 RESID 62 (G): H 8.094 8.094 8.116 -0.022 RESID 63 (G): N 108.718 108.718 107.733 0.985 RESID 63 (G): CA 43.971 43.971 45.638 -1.667 RESID 63 (G): H 7.960 7.960 8.474 -0.514 RESID 64 (R): N 122.466 122.466 119.661 2.805 RESID 64 (R): HA 5.018 5.018 4.653 0.365 RESID 64 (R): CA 54.717 54.717 54.934 -0.217 RESID 64 (R): CB 31.111 31.111 31.717 -0.606 RESID 64 (R): H 8.687 8.687 8.195 0.492 N HA C CA CB H RESID 3 (T): 6.912 -0.427 ----- 2.748 -2.893 -0.051 RESID 4 (A): 4.838 0.000 ----- -1.034 0.837 0.626 RESID 5 (N): -3.179 0.056 ----- -1.517 -0.180 -0.239 RESID 6 (I): -3.142 0.187 ----- -3.049 -2.684 -0.061 RESID 7 (L): 1.337 -0.027 ----- -0.655 -0.852 0.177 RESID 8 (N): -2.306 -0.210 ----- -0.894 -0.336 0.063 RESID 9 (I): 0.392 -0.060 ----- 0.340 0.264 0.057 RESID 10 (N): 1.420 0.117 ----- -0.713 0.072 -0.523 RESID 11 (E): -2.894 -0.365 ----- 0.543 -1.248 -0.068 RESID 12 (V): 0.157 -0.200 ----- -0.633 -0.070 -1.130 RESID 13 (V): -3.333 0.000 ----- 0.154 0.142 -0.195 RESID 14 (I): -1.388 -0.046 ----- 0.052 0.724 0.179 RESID 15 (A): 1.373 -0.241 ----- 0.643 0.698 -0.017 RESID 16 (T): 1.239 0.155 ----- -0.492 -0.673 0.092 RESID 17 (G): -0.902 ----- ----- 1.069 ----- -0.321 RESID 18 (C): 3.558 -0.389 ----- -2.236 10.178 0.207 RESID 19 (V): 6.717 -0.634 ----- 0.421 -0.307 0.545 RESID 20 (P): ----- -0.635 ----- -0.139 0.243 ----- RESID 21 (A): 1.884 -0.209 ----- 0.450 -1.076 -0.139 RESID 22 (G): 1.950 ----- ----- 0.280 ----- -0.996 RESID 23 (G): 2.869 ----- ----- 0.275 ----- -0.053 RESID 24 (N): -0.613 0.370 ----- -0.864 0.314 -0.008 RESID 25 (L): -1.697 -0.419 ----- 0.090 3.213 0.139 RESID 26 (I): 2.984 0.228 ----- -0.153 -0.890 -0.081 RESID 27 (I): -0.029 -0.093 ----- 0.053 0.701 0.180 RESID 28 (R): -0.776 -0.319 ----- 1.177 0.041 -0.176 RESID 29 (V): -1.833 -0.340 ----- 0.055 -0.185 -0.115 RESID 30 (G): -5.923 ----- ----- -0.402 ----- 0.386 RESID 31 (S): -0.911 -0.295 ----- 0.136 -0.059 0.547 RESID 32 (D): -5.466 -0.136 ----- -0.999 0.998 0.216 RESID 33 (H): -3.955 0.102 ----- -0.449 -4.714 -0.418 RESID 34 (S): -0.716 -0.191 ----- -1.356 0.657 0.201 RESID 35 (Y): -4.424 0.239 ----- -2.258 1.069 -0.524 RESID 36 (L): -0.832 -0.106 ----- -0.197 -1.535 -0.114 RESID 37 (I): -0.041 -0.417 ----- -1.222 -0.733 -0.309 RESID 38 (R): -4.013 0.087 ----- -0.795 -2.494 0.243 RESID 39 (A): 0.977 0.435 ----- -1.241 1.065 -0.218 RESID 40 (T): -1.571 0.228 ----- -0.361 1.677 0.845 RESID 41 (V): -3.645 -0.182 ----- 0.942 -0.135 0.255 RESID 42 (S): -1.663 0.049 ----- -0.596 -0.874 -0.227 RESID 43 (C): -9.083 0.160 ----- -6.222 5.490 0.176 RESID 44 (G): -8.343 ----- ----- 1.297 ----- -0.070 RESID 45 (L): 3.378 1.027 ----- -2.866 2.793 0.170 RESID 46 (S): -3.876 -0.222 ----- -0.471 0.126 0.543 RESID 47 (L): 0.218 -0.501 ----- -0.361 -1.482 0.351 RESID 48 (N): -0.948 -0.424 ----- -1.670 1.744 0.179 RESID 49 (P): ----- -0.065 ----- -0.386 -0.364 ----- RESID 50 (S): -1.950 0.350 ----- -0.771 -0.140 -1.011 RESID 51 (Q): 2.707 0.142 ----- 0.478 1.209 0.972 RESID 52 (S): -2.516 -0.063 ----- -0.685 0.234 -0.565 RESID 53 (F): -2.628 0.000 ----- 0.611 1.087 -0.032 RESID 54 (I): -1.916 0.014 ----- -0.570 -0.187 0.512 RESID 55 (N): -3.173 -0.092 ----- 0.308 0.250 -0.190 RESID 56 (G): 6.801 ----- ----- 0.582 ----- 0.540 RESID 57 (E): -2.354 0.275 ----- -2.234 -0.221 -0.331 RESID 58 (S): -3.448 -1.271 ----- -0.043 -0.905 -0.563 RESID 59 (L): -1.120 0.006 ----- -0.594 1.179 -0.585 RESID 60 (A): 1.859 0.062 ----- -0.603 0.842 0.547 RESID 61 (S): -0.660 -0.252 ----- -0.031 -0.815 0.161 RESID 62 (G): 2.610 ----- ----- -1.203 ----- -0.022 RESID 63 (G): 0.985 ----- ----- -1.667 ----- -0.514 RESID 64 (R): 2.805 0.365 ----- -0.217 -0.606 0.492 DATA CS_STAT_INFO N RMS: 3.280 ppm Count: 61 Average Difference: 0.595 +/- 3.253 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 71 Average Difference: 0.082 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.442 ppm Count: 63 Average Difference: 0.551 +/- 1.343 ppm DATA CS_STAT_INFO CB RMS: 2.266 ppm Count: 55 Average Difference: -0.340 +/- 2.261 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 61 Average Difference: 0.005 +/- 0.423 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.710 119.710 118.278 1.432 RESID 2 (C): HA 4.995 4.995 4.784 0.211 RESID 2 (C): CA 53.145 53.145 57.636 -4.491 RESID 2 (C): CB 39.052 39.052 30.647 8.405 RESID 2 (C): H 8.795 8.795 8.906 -0.111 RESID 3 (T): N 125.371 125.371 120.910 4.461 RESID 3 (T): HA 4.414 4.414 4.866 -0.452 RESID 3 (T): CA 64.657 64.657 61.706 2.950 RESID 3 (T): CB 67.799 67.799 70.309 -2.510 RESID 3 (T): H 8.661 8.661 8.701 -0.040 RESID 4 (A): N 134.190 134.190 130.119 4.071 RESID 4 (A): HA 4.696 4.696 4.697 -0.001 RESID 4 (A): CA 49.089 49.089 50.290 -1.201 RESID 4 (A): CB 22.500 22.500 21.692 0.808 RESID 4 (A): H 9.399 9.399 8.784 0.615 RESID 5 (N): N 118.868 118.868 121.721 -2.853 RESID 5 (N): HA 5.501 5.501 5.477 0.024 RESID 5 (N): CA 50.594 50.594 51.923 -1.329 RESID 5 (N): CB 40.703 40.703 41.565 -0.862 RESID 5 (N): H 8.835 8.835 8.756 0.079 RESID 6 (I): N 121.385 121.385 124.291 -2.906 RESID 6 (I): HA 5.030 5.030 4.856 0.174 RESID 6 (I): CA 56.452 56.452 59.355 -2.903 RESID 6 (I): CB 35.576 35.576 38.553 -2.977 RESID 6 (I): H 8.916 8.916 9.015 -0.099 RESID 7 (L): N 127.946 127.946 126.744 1.202 RESID 7 (L): HA 5.171 5.171 5.121 0.050 RESID 7 (L): CA 52.431 52.431 53.091 -0.660 RESID 7 (L): CB 43.684 43.684 44.328 -0.644 RESID 7 (L): H 9.021 9.021 8.789 0.232 RESID 8 (N): N 115.019 115.019 117.460 -2.441 RESID 8 (N): HA 4.761 4.761 4.945 -0.184 RESID 8 (N): CA 50.116 50.116 51.044 -0.928 RESID 8 (N): CB 39.010 39.010 39.320 -0.310 RESID 8 (N): H 8.420 8.420 8.328 0.092 RESID 9 (I): N 119.750 119.750 119.409 0.341 RESID 9 (I): HA 3.968 3.968 4.020 -0.052 RESID 9 (I): CA 63.440 63.440 63.121 0.319 RESID 9 (I): CB 38.455 38.455 38.262 0.193 RESID 9 (I): H 8.603 8.603 8.503 0.100 RESID 10 (N): N 117.730 117.730 116.509 1.221 RESID 10 (N): HA 4.857 4.857 4.681 0.176 RESID 10 (N): CA 52.584 52.584 53.175 -0.591 RESID 10 (N): CB 38.816 38.816 38.845 -0.029 RESID 10 (N): H 7.239 7.239 7.769 -0.530 RESID 11 (E): N 111.489 111.489 115.325 -3.836 RESID 11 (E): HA 3.492 3.492 3.908 -0.416 RESID 11 (E): CA 58.131 58.131 57.450 0.681 RESID 11 (E): CB 25.794 25.794 27.412 -1.618 RESID 11 (E): H 8.203 8.203 8.316 -0.113 RESID 12 (V): N 120.210 120.210 119.950 0.260 RESID 12 (V): HA 3.951 3.951 4.238 -0.287 RESID 12 (V): CA 61.069 61.069 60.076 0.993 RESID 12 (V): CB 32.697 32.697 32.280 0.417 RESID 12 (V): H 7.541 7.541 8.700 -1.159 RESID 13 (V): N 125.991 125.991 129.441 -3.450 RESID 13 (V): HA 3.987 3.987 4.011 -0.024 RESID 13 (V): CA 63.862 63.862 64.277 -0.415 RESID 13 (V): CB 30.944 30.944 30.458 0.486 RESID 13 (V): H 8.488 8.488 8.747 -0.259 RESID 14 (I): N 121.875 121.875 122.979 -1.104 RESID 14 (I): HA 4.553 4.553 4.591 -0.038 RESID 14 (I): CA 61.021 61.021 60.873 0.147 RESID 14 (I): CB 39.529 39.529 38.900 0.629 RESID 14 (I): H 9.172 9.172 9.034 0.138 RESID 15 (A): N 123.505 123.505 122.321 1.184 RESID 15 (A): HA 4.578 4.578 4.821 -0.243 RESID 15 (A): CA 52.317 52.317 51.541 0.776 RESID 15 (A): CB 22.578 22.578 21.886 0.692 RESID 15 (A): H 7.921 7.921 7.937 -0.016 RESID 16 (T): N 114.399 114.399 113.052 1.347 RESID 16 (T): HA 5.662 5.662 5.476 0.186 RESID 16 (T): CA 59.540 59.540 60.128 -0.588 RESID 16 (T): CB 70.587 70.587 71.281 -0.694 RESID 16 (T): H 8.542 8.542 8.449 0.093 RESID 17 (G): N 111.198 111.198 111.890 -0.692 RESID 17 (G): CA 44.935 44.935 43.732 1.203 RESID 17 (G): H 8.652 8.652 8.744 -0.092 RESID 18 (C): N 121.320 121.320 120.033 1.287 RESID 18 (C): HA 4.900 4.900 5.269 -0.369 RESID 18 (C): CA 53.478 53.478 57.912 -4.434 RESID 18 (C): CB 38.950 38.950 27.979 10.971 RESID 18 (C): H 8.614 8.614 8.544 0.070 RESID 19 (V): N 131.277 131.277 128.724 2.553 RESID 19 (V): HA 3.933 3.933 4.551 -0.618 RESID 19 (V): CA 59.593 59.593 59.555 0.038 RESID 19 (V): CB 33.295 33.295 33.605 -0.310 RESID 19 (V): H 9.171 9.171 8.673 0.498 RESID 20 (P): HA 3.986 3.986 4.690 -0.704 RESID 20 (P): CA 62.240 62.240 62.050 0.190 RESID 20 (P): CB 31.967 31.967 31.923 0.044 RESID 21 (A): N 127.536 127.536 125.849 1.687 RESID 21 (A): HA 3.858 3.858 4.097 -0.239 RESID 21 (A): CA 53.423 53.423 52.926 0.497 RESID 21 (A): CB 17.541 17.541 18.725 -1.184 RESID 21 (A): H 8.236 8.236 8.064 0.172 RESID 22 (G): N 114.694 114.694 112.482 2.212 RESID 22 (G): CA 45.765 45.765 45.584 0.181 RESID 22 (G): H 7.193 7.193 8.230 -1.037 RESID 23 (G): N 110.578 110.578 107.759 2.819 RESID 23 (G): CA 44.078 44.078 44.086 -0.008 RESID 23 (G): H 8.221 8.221 8.292 -0.071 RESID 24 (N): N 115.603 115.603 116.508 -0.905 RESID 24 (N): HA 5.548 5.548 5.355 0.193 RESID 24 (N): CA 51.341 51.341 52.304 -0.963 RESID 24 (N): CB 42.173 42.173 41.827 0.346 RESID 24 (N): H 8.301 8.301 8.267 0.034 RESID 25 (L): N 119.164 119.164 120.248 -1.084 RESID 25 (L): HA 4.421 4.421 4.840 -0.419 RESID 25 (L): CA 54.643 54.643 54.564 0.079 RESID 25 (L): CB 49.271 49.271 45.995 3.276 RESID 25 (L): H 8.899 8.899 8.833 0.066 RESID 26 (I): N 126.281 126.281 123.422 2.859 RESID 26 (I): HA 4.608 4.608 4.172 0.436 RESID 26 (I): CA 60.721 60.721 61.117 -0.396 RESID 26 (I): CB 37.463 37.463 38.219 -0.756 RESID 26 (I): H 8.268 8.268 8.403 -0.135 RESID 27 (I): N 129.850 129.850 129.784 0.066 RESID 27 (I): HA 4.143 4.143 4.302 -0.159 RESID 27 (I): CA 60.421 60.421 60.386 0.035 RESID 27 (I): CB 39.969 39.969 39.910 0.059 RESID 27 (I): H 9.225 9.225 8.846 0.379 RESID 28 (R): N 128.111 128.111 128.701 -0.590 RESID 28 (R): HA 4.029 4.029 4.428 -0.399 RESID 28 (R): CA 56.030 56.030 55.378 0.652 RESID 28 (R): CB 30.085 30.085 29.891 0.194 RESID 28 (R): H 8.598 8.598 8.853 -0.255 RESID 29 (V): N 125.854 125.854 126.607 -0.753 RESID 29 (V): HA 3.812 3.812 4.049 -0.237 RESID 29 (V): CA 60.972 60.972 63.156 -2.184 RESID 29 (V): CB 30.479 30.479 31.509 -1.030 RESID 29 (V): H 8.227 8.227 8.264 -0.037 RESID 30 (G): N 112.077 112.077 117.470 -5.393 RESID 30 (G): CA 45.457 45.457 45.935 -0.478 RESID 30 (G): H 8.228 8.228 8.046 0.182 RESID 31 (S): N 116.389 116.389 118.006 -1.617 RESID 31 (S): HA 4.412 4.412 4.607 -0.195 RESID 31 (S): CA 57.774 57.774 58.011 -0.237 RESID 31 (S): CB 63.531 63.531 64.223 -0.692 RESID 31 (S): H 8.846 8.846 8.466 0.380 RESID 32 (D): N 117.859 117.859 121.686 -3.827 RESID 32 (D): HA 4.710 4.710 4.807 -0.097 RESID 32 (D): CA 54.633 54.633 55.971 -1.339 RESID 32 (D): CB 43.282 43.282 42.184 1.098 RESID 32 (D): H 8.170 8.170 7.835 0.335 RESID 33 (H): N 112.292 112.292 115.681 -3.389 RESID 33 (H): HA 4.873 4.873 4.682 0.191 RESID 33 (H): CA 55.121 55.121 55.385 -0.264 RESID 33 (H): CB 29.058 29.058 33.482 -4.424 RESID 33 (H): H 7.414 7.414 7.631 -0.217 RESID 34 (S): N 113.513 113.513 114.326 -0.813 RESID 34 (S): HA 4.833 4.833 4.990 -0.157 RESID 34 (S): CA 56.411 56.411 57.518 -1.107 RESID 34 (S): CB 66.064 66.064 65.370 0.694 RESID 34 (S): H 8.231 8.231 7.920 0.311 RESID 35 (Y): N 117.665 117.665 120.745 -3.080 RESID 35 (Y): HA 5.053 5.053 4.907 0.146 RESID 35 (Y): CA 54.855 54.855 56.648 -1.792 RESID 35 (Y): CB 43.014 43.014 41.613 1.401 RESID 35 (Y): H 8.550 8.550 8.925 -0.375 RESID 36 (L): N 125.141 125.141 125.757 -0.616 RESID 36 (L): HA 4.695 4.695 4.686 0.009 RESID 36 (L): CA 54.334 54.334 55.295 -0.961 RESID 36 (L): CB 41.134 41.134 42.958 -1.824 RESID 36 (L): H 8.727 8.727 8.528 0.199 RESID 37 (I): N 128.082 128.082 126.004 2.078 RESID 37 (I): HA 4.607 4.607 5.185 -0.578 RESID 37 (I): CA 57.248 57.248 58.469 -1.221 RESID 37 (I): CB 36.877 36.877 39.625 -2.748 RESID 37 (I): H 8.784 8.784 9.171 -0.387 RESID 38 (R): N 123.179 123.179 125.955 -2.776 RESID 38 (R): HA 4.899 4.899 5.019 -0.120 RESID 38 (R): CA 53.903 53.903 54.466 -0.563 RESID 38 (R): CB 30.846 30.846 33.518 -2.672 RESID 38 (R): H 8.969 8.969 8.916 0.053 RESID 39 (A): N 121.356 121.356 121.499 -0.143 RESID 39 (A): HA 5.484 5.484 5.149 0.335 RESID 39 (A): CA 49.469 49.469 50.909 -1.440 RESID 39 (A): CB 23.163 23.163 22.000 1.163 RESID 39 (A): H 8.351 8.351 8.402 -0.051 RESID 40 (T): N 112.928 112.928 114.406 -1.478 RESID 40 (T): HA 4.579 4.579 4.378 0.201 RESID 40 (T): CA 60.520 60.520 60.675 -0.155 RESID 40 (T): CB 71.257 71.257 69.897 1.360 RESID 40 (T): H 8.937 8.937 8.147 0.790 RESID 41 (V): N 116.259 116.259 118.850 -2.591 RESID 41 (V): HA 3.725 3.725 3.866 -0.141 RESID 41 (V): CA 65.196 65.196 64.850 0.346 RESID 41 (V): CB 31.015 31.015 31.647 -0.632 RESID 41 (V): H 8.803 8.803 8.487 0.316 RESID 42 (S): N 112.207 112.207 113.660 -1.453 RESID 42 (S): HA 4.574 4.574 4.584 -0.010 RESID 42 (S): CA 56.921 56.921 57.602 -0.681 RESID 42 (S): CB 62.406 62.406 63.288 -0.882 RESID 42 (S): H 7.437 7.437 7.595 -0.158 RESID 43 (C): N 111.198 111.198 119.332 -8.134 RESID 43 (C): HA 4.306 4.306 4.218 0.088 RESID 43 (C): CA 53.508 53.508 59.586 -6.077 RESID 43 (C): CB 31.318 31.318 26.345 4.973 RESID 43 (C): H 7.992 7.992 7.830 0.162 RESID 44 (G): N 107.572 107.572 116.022 -8.450 RESID 44 (G): CA 45.624 45.624 44.536 1.088 RESID 44 (G): H 8.260 8.260 8.309 -0.049 RESID 45 (L): N 128.666 128.666 124.974 3.692 RESID 45 (L): HA 5.513 5.513 4.640 0.873 RESID 45 (L): CA 53.520 53.520 56.035 -2.515 RESID 45 (L): CB 44.660 44.660 42.589 2.071 RESID 45 (L): H 8.872 8.872 8.520 0.352 RESID 46 (S): N 112.566 112.566 118.020 -5.454 RESID 46 (S): HA 4.450 4.450 4.643 -0.193 RESID 46 (S): CA 57.131 57.131 57.333 -0.202 RESID 46 (S): CB 65.678 65.678 65.657 0.021 RESID 46 (S): H 8.842 8.842 8.391 0.451 RESID 47 (L): N 122.920 122.920 124.366 -1.446 RESID 47 (L): HA 4.371 4.371 5.014 -0.643 RESID 47 (L): CA 53.414 53.414 53.471 -0.057 RESID 47 (L): CB 42.524 42.524 43.670 -1.146 RESID 47 (L): H 8.725 8.725 8.465 0.260 RESID 48 (N): N 124.391 124.391 124.401 -0.010 RESID 48 (N): HA 4.329 4.329 4.787 -0.458 RESID 48 (N): CA 51.800 51.800 53.133 -1.333 RESID 48 (N): CB 40.404 40.404 39.024 1.380 RESID 48 (N): H 8.244 8.244 7.999 0.245 RESID 49 (P): HA 4.400 4.400 4.443 -0.043 RESID 49 (P): CA 64.435 64.435 64.585 -0.150 RESID 49 (P): CB 31.733 31.733 31.929 -0.196 RESID 50 (S): N 111.068 111.068 112.704 -1.636 RESID 50 (S): HA 4.650 4.650 4.252 0.398 RESID 50 (S): CA 58.921 58.921 59.605 -0.684 RESID 50 (S): CB 63.136 63.136 63.443 -0.307 RESID 50 (S): H 7.503 7.503 8.625 -1.122 RESID 51 (Q): N 120.950 120.950 118.969 1.981 RESID 51 (Q): HA 4.675 4.675 4.485 0.190 RESID 51 (Q): CA 55.021 55.021 54.663 0.358 RESID 51 (Q): CB 33.062 33.062 31.947 1.115 RESID 51 (Q): H 8.227 8.227 7.354 0.873 RESID 52 (S): N 111.494 111.494 114.033 -2.539 RESID 52 (S): HA 4.491 4.491 4.577 -0.086 RESID 52 (S): CA 56.428 56.428 57.178 -0.750 RESID 52 (S): CB 65.576 65.576 65.271 0.305 RESID 52 (S): H 7.640 7.640 8.231 -0.591 RESID 53 (F): N 120.440 120.440 123.232 -2.792 RESID 53 (F): HA 4.406 4.406 4.246 0.160 RESID 53 (F): CA 60.287 60.287 59.003 1.284 RESID 53 (F): CB 39.905 39.905 39.202 0.703 RESID 53 (F): H 8.275 8.275 8.464 -0.189 RESID 54 (I): N 117.110 117.110 118.606 -1.496 RESID 54 (I): HA 4.639 4.639 4.542 0.097 RESID 54 (I): CA 59.721 59.721 60.084 -0.363 RESID 54 (I): CB 41.361 41.361 41.715 -0.353 RESID 54 (I): H 8.445 8.445 7.780 0.665 RESID 55 (N): N 113.121 113.121 118.926 -5.805 RESID 55 (N): HA 4.289 4.289 4.406 -0.117 RESID 55 (N): CA 54.121 54.121 54.326 -0.205 RESID 55 (N): CB 37.095 37.095 37.590 -0.495 RESID 55 (N): H 8.889 8.889 9.184 -0.295 RESID 56 (G): N 107.932 107.932 102.489 5.443 RESID 56 (G): CA 45.800 45.800 45.105 0.695 RESID 56 (G): H 8.893 8.893 8.551 0.342 RESID 57 (E): N 119.260 119.260 121.396 -2.136 RESID 57 (E): HA 4.560 4.560 4.468 0.092 RESID 57 (E): CA 55.671 55.671 57.991 -2.320 RESID 57 (E): CB 30.016 30.016 30.267 -0.251 RESID 57 (E): H 7.594 7.594 8.005 -0.411 RESID 58 (S): N 109.893 109.893 112.779 -2.886 RESID 58 (S): HA 2.958 2.958 4.103 -1.145 RESID 58 (S): CA 56.966 56.966 57.243 -0.277 RESID 58 (S): CB 64.747 64.747 65.498 -0.751 RESID 58 (S): H 8.219 8.219 8.819 -0.600 RESID 59 (L): N 120.210 120.210 121.324 -1.114 RESID 59 (L): HA 5.089 5.089 5.063 0.026 RESID 59 (L): CA 52.828 52.828 53.424 -0.596 RESID 59 (L): CB 46.525 46.525 45.558 0.967 RESID 59 (L): H 7.628 7.628 8.208 -0.580 RESID 60 (A): N 127.751 127.751 125.576 2.175 RESID 60 (A): HA 4.671 4.671 4.597 0.074 RESID 60 (A): CA 50.721 50.721 51.370 -0.649 RESID 60 (A): CB 23.163 23.163 22.144 1.019 RESID 60 (A): H 9.310 9.310 8.732 0.578 RESID 61 (S): N 114.104 114.104 116.230 -2.126 RESID 61 (S): HA 4.618 4.618 4.706 -0.088 RESID 61 (S): CA 58.021 58.021 58.223 -0.202 RESID 61 (S): CB 63.134 63.134 63.945 -0.811 RESID 61 (S): H 8.644 8.644 8.496 0.148 RESID 62 (G): N 112.403 112.403 112.011 0.392 RESID 62 (G): CA 44.473 44.473 45.406 -0.933 RESID 62 (G): H 8.094 8.094 8.449 -0.355 RESID 63 (G): N 108.718 108.718 108.756 -0.038 RESID 63 (G): CA 43.971 43.971 45.109 -1.138 RESID 63 (G): H 7.960 7.960 8.219 -0.259 RESID 64 (R): N 122.466 122.466 121.496 0.970 RESID 64 (R): HA 5.018 5.018 4.732 0.286 RESID 64 (R): CA 54.717 54.717 55.006 -0.289 RESID 64 (R): CB 31.111 31.111 31.512 -0.401 RESID 64 (R): H 8.687 8.687 8.274 0.413 N HA C CA CB H RESID 3 (T): 4.461 -0.452 ----- 2.950 -2.510 -0.040 RESID 4 (A): 4.071 -0.001 ----- -1.201 0.808 0.615 RESID 5 (N): -2.853 0.024 ----- -1.329 -0.862 0.079 RESID 6 (I): -2.906 0.174 ----- -2.903 -2.977 -0.099 RESID 7 (L): 1.202 0.050 ----- -0.660 -0.644 0.232 RESID 8 (N): -2.441 -0.184 ----- -0.928 -0.310 0.092 RESID 9 (I): 0.341 -0.052 ----- 0.319 0.193 0.100 RESID 10 (N): 1.221 0.176 ----- -0.591 -0.029 -0.530 RESID 11 (E): -3.836 -0.416 ----- 0.681 -1.618 -0.113 RESID 12 (V): 0.260 -0.287 ----- 0.993 0.417 -1.159 RESID 13 (V): -3.450 -0.024 ----- -0.415 0.486 -0.259 RESID 14 (I): -1.104 -0.038 ----- 0.147 0.629 0.138 RESID 15 (A): 1.184 -0.243 ----- 0.776 0.692 -0.016 RESID 16 (T): 1.347 0.186 ----- -0.588 -0.694 0.093 RESID 17 (G): -0.692 ----- ----- 1.203 ----- -0.092 RESID 18 (C): 1.287 -0.369 ----- -4.434 10.971 0.070 RESID 19 (V): 2.553 -0.618 ----- 0.038 -0.310 0.498 RESID 20 (P): ----- -0.704 ----- 0.190 0.044 ----- RESID 21 (A): 1.687 -0.239 ----- 0.497 -1.184 0.172 RESID 22 (G): 2.212 ----- ----- 0.181 ----- -1.037 RESID 23 (G): 2.819 ----- ----- -0.008 ----- -0.071 RESID 24 (N): -0.905 0.193 ----- -0.963 0.346 0.034 RESID 25 (L): -1.084 -0.419 ----- 0.079 3.276 0.066 RESID 26 (I): 2.859 0.436 ----- -0.396 -0.756 -0.135 RESID 27 (I): 0.066 -0.159 ----- 0.035 0.059 0.379 RESID 28 (R): -0.590 -0.399 ----- 0.652 0.194 -0.255 RESID 29 (V): -0.753 -0.237 ----- -2.184 -1.030 -0.037 RESID 30 (G): -5.393 ----- ----- -0.478 ----- 0.182 RESID 31 (S): -1.617 -0.195 ----- -0.237 -0.692 0.380 RESID 32 (D): -3.827 -0.097 ----- -1.339 1.098 0.335 RESID 33 (H): -3.389 0.191 ----- -0.264 -4.424 -0.217 RESID 34 (S): -0.813 -0.157 ----- -1.107 0.694 0.311 RESID 35 (Y): -3.080 0.146 ----- -1.792 1.401 -0.375 RESID 36 (L): -0.616 0.009 ----- -0.961 -1.824 0.199 RESID 37 (I): 2.078 -0.578 ----- -1.221 -2.748 -0.387 RESID 38 (R): -2.776 -0.120 ----- -0.563 -2.672 0.053 RESID 39 (A): -0.143 0.335 ----- -1.440 1.163 -0.051 RESID 40 (T): -1.478 0.201 ----- -0.155 1.360 0.790 RESID 41 (V): -2.591 -0.141 ----- 0.346 -0.632 0.316 RESID 42 (S): -1.453 -0.010 ----- -0.681 -0.882 -0.158 RESID 43 (C): -8.134 0.088 ----- -6.077 4.973 0.162 RESID 44 (G): -8.450 ----- ----- 1.088 ----- -0.049 RESID 45 (L): 3.692 0.873 ----- -2.515 2.071 0.352 RESID 46 (S): -5.454 -0.193 ----- -0.202 0.021 0.451 RESID 47 (L): -1.446 -0.643 ----- -0.057 -1.146 0.260 RESID 48 (N): -0.010 -0.458 ----- -1.333 1.380 0.245 RESID 49 (P): ----- -0.043 ----- -0.150 -0.196 ----- RESID 50 (S): -1.636 0.398 ----- -0.684 -0.307 -1.122 RESID 51 (Q): 1.981 0.190 ----- 0.358 1.115 0.873 RESID 52 (S): -2.539 -0.086 ----- -0.750 0.305 -0.591 RESID 53 (F): -2.792 0.160 ----- 1.284 0.703 -0.189 RESID 54 (I): -1.496 0.097 ----- -0.363 -0.353 0.665 RESID 55 (N): -5.805 -0.117 ----- -0.205 -0.495 -0.295 RESID 56 (G): 5.443 ----- ----- 0.695 ----- 0.342 RESID 57 (E): -2.136 0.092 ----- -2.320 -0.251 -0.411 RESID 58 (S): -2.886 -1.145 ----- -0.277 -0.751 -0.600 RESID 59 (L): -1.114 0.026 ----- -0.596 0.967 -0.580 RESID 60 (A): 2.175 0.074 ----- -0.649 1.019 0.578 RESID 61 (S): -2.126 -0.088 ----- -0.202 -0.811 0.148 RESID 62 (G): 0.392 ----- ----- -0.933 ----- -0.355 RESID 63 (G): -0.038 ----- ----- -1.138 ----- -0.259 RESID 64 (R): 0.970 0.286 ----- -0.289 -0.401 0.413 DATA CS_STAT_INFO N RMS: 2.908 ppm Count: 61 Average Difference: 0.789 +/- 2.823 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 71 Average Difference: 0.071 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.506 ppm Count: 63 Average Difference: 0.596 +/- 1.394 ppm DATA CS_STAT_INFO CB RMS: 2.376 ppm Count: 55 Average Difference: -0.241 +/- 2.386 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 61 Average Difference: -0.000 +/- 0.417 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.710 119.710 119.044 0.666 RESID 2 (C): HA 4.995 4.995 4.850 0.145 RESID 2 (C): CA 53.145 53.145 58.120 -4.975 RESID 2 (C): CB 39.052 39.052 31.656 7.396 RESID 2 (C): H 8.795 8.795 9.076 -0.281 RESID 3 (T): N 125.371 125.371 117.876 7.495 RESID 3 (T): HA 4.414 4.414 4.755 -0.341 RESID 3 (T): CA 64.657 64.657 61.733 2.924 RESID 3 (T): CB 67.799 67.799 71.129 -3.330 RESID 3 (T): H 8.661 8.661 8.621 0.040 RESID 4 (A): N 134.190 134.190 128.305 5.885 RESID 4 (A): HA 4.696 4.696 4.772 -0.076 RESID 4 (A): CA 49.089 49.089 50.174 -1.085 RESID 4 (A): CB 22.500 22.500 21.555 0.945 RESID 4 (A): H 9.399 9.399 8.912 0.487 RESID 5 (N): N 118.868 118.868 121.645 -2.777 RESID 5 (N): HA 5.501 5.501 5.443 0.058 RESID 5 (N): CA 50.594 50.594 51.952 -1.358 RESID 5 (N): CB 40.703 40.703 41.285 -0.582 RESID 5 (N): H 8.835 8.835 8.748 0.087 RESID 6 (I): N 121.385 121.385 124.415 -3.030 RESID 6 (I): HA 5.030 5.030 4.887 0.143 RESID 6 (I): CA 56.452 56.452 59.486 -3.034 RESID 6 (I): CB 35.576 35.576 38.270 -2.694 RESID 6 (I): H 8.916 8.916 8.983 -0.067 RESID 7 (L): N 127.946 127.946 126.712 1.234 RESID 7 (L): HA 5.171 5.171 5.221 -0.050 RESID 7 (L): CA 52.431 52.431 53.087 -0.655 RESID 7 (L): CB 43.684 43.684 44.630 -0.946 RESID 7 (L): H 9.021 9.021 8.943 0.078 RESID 8 (N): N 115.019 115.019 117.190 -2.171 RESID 8 (N): HA 4.761 4.761 4.960 -0.199 RESID 8 (N): CA 50.116 50.116 51.043 -0.927 RESID 8 (N): CB 39.010 39.010 39.311 -0.301 RESID 8 (N): H 8.420 8.420 8.264 0.156 RESID 9 (I): N 119.750 119.750 119.461 0.289 RESID 9 (I): HA 3.968 3.968 4.034 -0.066 RESID 9 (I): CA 63.440 63.440 63.346 0.093 RESID 9 (I): CB 38.455 38.455 38.317 0.138 RESID 9 (I): H 8.603 8.603 8.674 -0.071 RESID 10 (N): N 117.730 117.730 117.024 0.706 RESID 10 (N): HA 4.857 4.857 4.760 0.097 RESID 10 (N): CA 52.584 52.584 53.297 -0.713 RESID 10 (N): CB 38.816 38.816 38.741 0.075 RESID 10 (N): H 7.239 7.239 7.793 -0.554 RESID 11 (E): N 111.489 111.489 114.657 -3.168 RESID 11 (E): HA 3.492 3.492 3.893 -0.401 RESID 11 (E): CA 58.131 58.131 57.392 0.739 RESID 11 (E): CB 25.794 25.794 27.503 -1.708 RESID 11 (E): H 8.203 8.203 8.283 -0.080 RESID 12 (V): N 120.210 120.210 119.673 0.537 RESID 12 (V): HA 3.951 3.951 4.213 -0.262 RESID 12 (V): CA 61.069 61.069 60.451 0.618 RESID 12 (V): CB 32.697 32.697 32.145 0.552 RESID 12 (V): H 7.541 7.541 8.714 -1.173 RESID 13 (V): N 125.991 125.991 129.295 -3.304 RESID 13 (V): HA 3.987 3.987 3.962 0.025 RESID 13 (V): CA 63.862 63.862 64.515 -0.653 RESID 13 (V): CB 30.944 30.944 30.808 0.136 RESID 13 (V): H 8.488 8.488 8.704 -0.216 RESID 14 (I): N 121.875 121.875 122.718 -0.843 RESID 14 (I): HA 4.553 4.553 4.592 -0.039 RESID 14 (I): CA 61.021 61.021 60.775 0.246 RESID 14 (I): CB 39.529 39.529 39.010 0.519 RESID 14 (I): H 9.172 9.172 8.999 0.173 RESID 15 (A): N 123.505 123.505 122.381 1.124 RESID 15 (A): HA 4.578 4.578 4.818 -0.240 RESID 15 (A): CA 52.317 52.317 51.726 0.591 RESID 15 (A): CB 22.578 22.578 21.961 0.617 RESID 15 (A): H 7.921 7.921 7.929 -0.008 RESID 16 (T): N 114.399 114.399 113.195 1.204 RESID 16 (T): HA 5.662 5.662 5.389 0.273 RESID 16 (T): CA 59.540 59.540 60.570 -1.030 RESID 16 (T): CB 70.587 70.587 71.311 -0.724 RESID 16 (T): H 8.542 8.542 8.490 0.052 RESID 17 (G): N 111.198 111.198 112.077 -0.879 RESID 17 (G): CA 44.935 44.935 43.338 1.597 RESID 17 (G): H 8.652 8.652 8.799 -0.147 RESID 18 (C): N 121.320 121.320 120.471 0.849 RESID 18 (C): HA 4.900 4.900 4.936 -0.036 RESID 18 (C): CA 53.478 53.478 57.691 -4.213 RESID 18 (C): CB 38.950 38.950 26.881 12.069 RESID 18 (C): H 8.614 8.614 8.584 0.030 RESID 19 (V): N 131.277 131.277 130.356 0.921 RESID 19 (V): HA 3.933 3.933 4.567 -0.634 RESID 19 (V): CA 59.593 59.593 59.566 0.027 RESID 19 (V): CB 33.295 33.295 34.032 -0.737 RESID 19 (V): H 9.171 9.171 8.906 0.265 RESID 20 (P): HA 3.986 3.986 4.418 -0.432 RESID 20 (P): CA 62.240 62.240 62.411 -0.171 RESID 20 (P): CB 31.967 31.967 32.082 -0.115 RESID 21 (A): N 127.536 127.536 123.670 3.866 RESID 21 (A): HA 3.858 3.858 4.032 -0.174 RESID 21 (A): CA 53.423 53.423 52.331 1.093 RESID 21 (A): CB 17.541 17.541 18.707 -1.166 RESID 21 (A): H 8.236 8.236 7.980 0.256 RESID 22 (G): N 114.694 114.694 112.163 2.531 RESID 22 (G): CA 45.765 45.765 45.424 0.341 RESID 22 (G): H 7.193 7.193 8.032 -0.839 RESID 23 (G): N 110.578 110.578 108.186 2.392 RESID 23 (G): CA 44.078 44.078 43.733 0.345 RESID 23 (G): H 8.221 8.221 7.826 0.395 RESID 24 (N): N 115.603 115.603 116.104 -0.501 RESID 24 (N): HA 5.548 5.548 4.882 0.666 RESID 24 (N): CA 51.341 51.341 52.234 -0.893 RESID 24 (N): CB 42.173 42.173 41.614 0.559 RESID 24 (N): H 8.301 8.301 8.396 -0.095 RESID 25 (L): N 119.164 119.164 121.606 -2.442 RESID 25 (L): HA 4.421 4.421 4.750 -0.329 RESID 25 (L): CA 54.643 54.643 54.292 0.351 RESID 25 (L): CB 49.271 49.271 46.212 3.059 RESID 25 (L): H 8.899 8.899 9.072 -0.173 RESID 26 (I): N 126.281 126.281 122.726 3.555 RESID 26 (I): HA 4.608 4.608 4.198 0.410 RESID 26 (I): CA 60.721 60.721 61.362 -0.641 RESID 26 (I): CB 37.463 37.463 38.834 -1.371 RESID 26 (I): H 8.268 8.268 8.288 -0.020 RESID 27 (I): N 129.850 129.850 129.215 0.635 RESID 27 (I): HA 4.143 4.143 4.335 -0.192 RESID 27 (I): CA 60.421 60.421 60.036 0.385 RESID 27 (I): CB 39.969 39.969 40.250 -0.281 RESID 27 (I): H 9.225 9.225 9.031 0.194 RESID 28 (R): N 128.111 128.111 128.645 -0.534 RESID 28 (R): HA 4.029 4.029 4.486 -0.457 RESID 28 (R): CA 56.030 56.030 54.509 1.521 RESID 28 (R): CB 30.085 30.085 30.409 -0.324 RESID 28 (R): H 8.598 8.598 8.735 -0.137 RESID 29 (V): N 125.854 125.854 126.241 -0.387 RESID 29 (V): HA 3.812 3.812 4.259 -0.447 RESID 29 (V): CA 60.972 60.972 62.119 -1.147 RESID 29 (V): CB 30.479 30.479 32.438 -1.959 RESID 29 (V): H 8.227 8.227 8.354 -0.127 RESID 30 (G): N 112.077 112.077 117.682 -5.605 RESID 30 (G): CA 45.457 45.457 46.214 -0.756 RESID 30 (G): H 8.228 8.228 8.414 -0.186 RESID 31 (S): N 116.389 116.389 118.853 -2.464 RESID 31 (S): HA 4.412 4.412 4.740 -0.328 RESID 31 (S): CA 57.774 57.774 57.990 -0.216 RESID 31 (S): CB 63.531 63.531 63.380 0.151 RESID 31 (S): H 8.846 8.846 8.260 0.586 RESID 32 (D): N 117.859 117.859 121.980 -4.121 RESID 32 (D): HA 4.710 4.710 4.816 -0.106 RESID 32 (D): CA 54.633 54.633 55.257 -0.624 RESID 32 (D): CB 43.282 43.282 42.133 1.149 RESID 32 (D): H 8.170 8.170 7.846 0.324 RESID 33 (H): N 112.292 112.292 116.429 -4.137 RESID 33 (H): HA 4.873 4.873 4.690 0.183 RESID 33 (H): CA 55.121 55.121 55.273 -0.152 RESID 33 (H): CB 29.058 29.058 32.940 -3.882 RESID 33 (H): H 7.414 7.414 7.756 -0.342 RESID 34 (S): N 113.513 113.513 114.579 -1.066 RESID 34 (S): HA 4.833 4.833 4.863 -0.030 RESID 34 (S): CA 56.411 56.411 57.491 -1.080 RESID 34 (S): CB 66.064 66.064 65.523 0.541 RESID 34 (S): H 8.231 8.231 7.978 0.253 RESID 35 (Y): N 117.665 117.665 120.298 -2.633 RESID 35 (Y): HA 5.053 5.053 4.907 0.146 RESID 35 (Y): CA 54.855 54.855 56.725 -1.870 RESID 35 (Y): CB 43.014 43.014 41.539 1.474 RESID 35 (Y): H 8.550 8.550 9.233 -0.683 RESID 36 (L): N 125.141 125.141 126.318 -1.177 RESID 36 (L): HA 4.695 4.695 4.632 0.063 RESID 36 (L): CA 54.334 54.334 54.857 -0.523 RESID 36 (L): CB 41.134 41.134 42.435 -1.301 RESID 36 (L): H 8.727 8.727 9.029 -0.302 RESID 37 (I): N 128.082 128.082 127.405 0.677 RESID 37 (I): HA 4.607 4.607 4.974 -0.367 RESID 37 (I): CA 57.248 57.248 58.636 -1.388 RESID 37 (I): CB 36.877 36.877 39.029 -2.151 RESID 37 (I): H 8.784 8.784 9.008 -0.224 RESID 38 (R): N 123.179 123.179 124.686 -1.507 RESID 38 (R): HA 4.899 4.899 4.808 0.091 RESID 38 (R): CA 53.903 53.903 53.919 -0.016 RESID 38 (R): CB 30.846 30.846 34.382 -3.536 RESID 38 (R): H 8.969 8.969 8.972 -0.003 RESID 39 (A): N 121.356 121.356 122.830 -1.474 RESID 39 (A): HA 5.484 5.484 5.356 0.128 RESID 39 (A): CA 49.469 49.469 49.980 -0.511 RESID 39 (A): CB 23.163 23.163 22.323 0.840 RESID 39 (A): H 8.351 8.351 8.532 -0.181 RESID 40 (T): N 112.928 112.928 113.180 -0.252 RESID 40 (T): HA 4.579 4.579 4.378 0.201 RESID 40 (T): CA 60.520 60.520 60.194 0.326 RESID 40 (T): CB 71.257 71.257 69.344 1.913 RESID 40 (T): H 8.937 8.937 8.178 0.759 RESID 41 (V): N 116.259 116.259 120.046 -3.787 RESID 41 (V): HA 3.725 3.725 3.988 -0.263 RESID 41 (V): CA 65.196 65.196 64.458 0.738 RESID 41 (V): CB 31.015 31.015 31.488 -0.473 RESID 41 (V): H 8.803 8.803 8.376 0.427 RESID 42 (S): N 112.207 112.207 114.077 -1.870 RESID 42 (S): HA 4.574 4.574 4.415 0.159 RESID 42 (S): CA 56.921 56.921 58.075 -1.154 RESID 42 (S): CB 62.406 62.406 63.218 -0.812 RESID 42 (S): H 7.437 7.437 7.815 -0.378 RESID 43 (C): N 111.198 111.198 119.516 -8.318 RESID 43 (C): HA 4.306 4.306 4.219 0.087 RESID 43 (C): CA 53.508 53.508 59.618 -6.110 RESID 43 (C): CB 31.318 31.318 24.974 6.344 RESID 43 (C): H 7.992 7.992 7.868 0.124 RESID 44 (G): N 107.572 107.572 114.391 -6.819 RESID 44 (G): CA 45.624 45.624 44.281 1.343 RESID 44 (G): H 8.260 8.260 8.181 0.079 RESID 45 (L): N 128.666 128.666 124.698 3.968 RESID 45 (L): HA 5.513 5.513 4.163 1.350 RESID 45 (L): CA 53.520 53.520 56.512 -2.992 RESID 45 (L): CB 44.660 44.660 42.023 2.637 RESID 45 (L): H 8.872 8.872 8.715 0.157 RESID 46 (S): N 112.566 112.566 116.188 -3.622 RESID 46 (S): HA 4.450 4.450 4.672 -0.222 RESID 46 (S): CA 57.131 57.131 57.413 -0.282 RESID 46 (S): CB 65.678 65.678 65.440 0.238 RESID 46 (S): H 8.842 8.842 8.350 0.492 RESID 47 (L): N 122.920 122.920 123.775 -0.855 RESID 47 (L): HA 4.371 4.371 4.605 -0.234 RESID 47 (L): CA 53.414 53.414 54.128 -0.714 RESID 47 (L): CB 42.524 42.524 43.510 -0.986 RESID 47 (L): H 8.725 8.725 8.475 0.250 RESID 48 (N): N 124.391 124.391 124.927 -0.536 RESID 48 (N): HA 4.329 4.329 4.741 -0.412 RESID 48 (N): CA 51.800 51.800 53.645 -1.845 RESID 48 (N): CB 40.404 40.404 38.687 1.717 RESID 48 (N): H 8.244 8.244 8.159 0.085 RESID 49 (P): HA 4.400 4.400 4.464 -0.064 RESID 49 (P): CA 64.435 64.435 64.793 -0.358 RESID 49 (P): CB 31.733 31.733 31.988 -0.256 RESID 50 (S): N 111.068 111.068 112.828 -1.760 RESID 50 (S): HA 4.650 4.650 4.342 0.308 RESID 50 (S): CA 58.921 58.921 59.677 -0.756 RESID 50 (S): CB 63.136 63.136 63.402 -0.266 RESID 50 (S): H 7.503 7.503 8.437 -0.934 RESID 51 (Q): N 120.950 120.950 118.319 2.631 RESID 51 (Q): HA 4.675 4.675 4.553 0.122 RESID 51 (Q): CA 55.021 55.021 54.580 0.441 RESID 51 (Q): CB 33.062 33.062 32.050 1.012 RESID 51 (Q): H 8.227 8.227 7.332 0.895 RESID 52 (S): N 111.494 111.494 113.988 -2.494 RESID 52 (S): HA 4.491 4.491 4.601 -0.110 RESID 52 (S): CA 56.428 56.428 57.199 -0.771 RESID 52 (S): CB 65.576 65.576 65.315 0.261 RESID 52 (S): H 7.640 7.640 8.240 -0.600 RESID 53 (F): N 120.440 120.440 123.299 -2.859 RESID 53 (F): HA 4.406 4.406 4.330 0.076 RESID 53 (F): CA 60.287 60.287 59.167 1.120 RESID 53 (F): CB 39.905 39.905 39.250 0.655 RESID 53 (F): H 8.275 8.275 8.492 -0.216 RESID 54 (I): N 117.110 117.110 118.653 -1.543 RESID 54 (I): HA 4.639 4.639 4.549 0.090 RESID 54 (I): CA 59.721 59.721 60.195 -0.474 RESID 54 (I): CB 41.361 41.361 41.729 -0.368 RESID 54 (I): H 8.445 8.445 7.805 0.640 RESID 55 (N): N 113.121 113.121 118.236 -5.115 RESID 55 (N): HA 4.289 4.289 4.412 -0.123 RESID 55 (N): CA 54.121 54.121 54.572 -0.451 RESID 55 (N): CB 37.095 37.095 37.799 -0.704 RESID 55 (N): H 8.889 8.889 9.230 -0.341 RESID 56 (G): N 107.932 107.932 101.491 6.441 RESID 56 (G): CA 45.800 45.800 45.299 0.501 RESID 56 (G): H 8.893 8.893 8.393 0.500 RESID 57 (E): N 119.260 119.260 121.362 -2.102 RESID 57 (E): HA 4.560 4.560 4.440 0.120 RESID 57 (E): CA 55.671 55.671 57.956 -2.285 RESID 57 (E): CB 30.016 30.016 30.321 -0.305 RESID 57 (E): H 7.594 7.594 7.965 -0.371 RESID 58 (S): N 109.893 109.893 112.600 -2.707 RESID 58 (S): HA 2.958 2.958 4.165 -1.207 RESID 58 (S): CA 56.966 56.966 57.166 -0.200 RESID 58 (S): CB 64.747 64.747 65.507 -0.760 RESID 58 (S): H 8.219 8.219 8.848 -0.629 RESID 59 (L): N 120.210 120.210 121.336 -1.126 RESID 59 (L): HA 5.089 5.089 5.285 -0.196 RESID 59 (L): CA 52.828 52.828 53.549 -0.721 RESID 59 (L): CB 46.525 46.525 45.520 1.005 RESID 59 (L): H 7.628 7.628 8.267 -0.639 RESID 60 (A): N 127.751 127.751 125.424 2.327 RESID 60 (A): HA 4.671 4.671 4.626 0.045 RESID 60 (A): CA 50.721 50.721 51.264 -0.543 RESID 60 (A): CB 23.163 23.163 22.319 0.844 RESID 60 (A): H 9.310 9.310 8.790 0.520 RESID 61 (S): N 114.104 114.104 115.583 -1.479 RESID 61 (S): HA 4.618 4.618 4.555 0.063 RESID 61 (S): CA 58.021 58.021 57.956 0.065 RESID 61 (S): CB 63.134 63.134 63.754 -0.620 RESID 61 (S): H 8.644 8.644 8.487 0.157 RESID 62 (G): N 112.403 112.403 113.188 -0.785 RESID 62 (G): CA 44.473 44.473 45.031 -0.558 RESID 62 (G): H 8.094 8.094 8.253 -0.159 RESID 63 (G): N 108.718 108.718 108.234 0.484 RESID 63 (G): CA 43.971 43.971 45.347 -1.376 RESID 63 (G): H 7.960 7.960 8.458 -0.498 RESID 64 (R): N 122.466 122.466 119.150 3.316 RESID 64 (R): HA 5.018 5.018 4.671 0.347 RESID 64 (R): CA 54.717 54.717 54.864 -0.146 RESID 64 (R): CB 31.111 31.111 31.477 -0.366 RESID 64 (R): H 8.687 8.687 8.243 0.444 N HA C CA CB H RESID 3 (T): 7.495 -0.341 ----- 2.924 -3.330 0.040 RESID 4 (A): 5.885 -0.076 ----- -1.085 0.945 0.487 RESID 5 (N): -2.777 0.058 ----- -1.358 -0.582 0.087 RESID 6 (I): -3.030 0.143 ----- -3.034 -2.694 -0.067 RESID 7 (L): 1.234 -0.050 ----- -0.655 -0.946 0.078 RESID 8 (N): -2.171 -0.199 ----- -0.927 -0.301 0.156 RESID 9 (I): 0.289 -0.066 ----- 0.093 0.138 -0.071 RESID 10 (N): 0.706 0.097 ----- -0.713 0.075 -0.554 RESID 11 (E): -3.168 -0.401 ----- 0.739 -1.708 -0.080 RESID 12 (V): 0.537 -0.262 ----- 0.618 0.552 -1.173 RESID 13 (V): -3.304 0.025 ----- -0.653 0.136 -0.216 RESID 14 (I): -0.843 -0.039 ----- 0.246 0.519 0.173 RESID 15 (A): 1.124 -0.240 ----- 0.591 0.617 -0.008 RESID 16 (T): 1.204 0.273 ----- -1.030 -0.724 0.052 RESID 17 (G): -0.879 ----- ----- 1.597 ----- -0.147 RESID 18 (C): 0.849 -0.036 ----- -4.213 12.069 0.030 RESID 19 (V): 0.921 -0.634 ----- 0.027 -0.737 0.265 RESID 20 (P): ----- -0.432 ----- -0.171 -0.115 ----- RESID 21 (A): 3.866 -0.174 ----- 1.093 -1.166 0.256 RESID 22 (G): 2.531 ----- ----- 0.341 ----- -0.839 RESID 23 (G): 2.392 ----- ----- 0.345 ----- 0.395 RESID 24 (N): -0.501 0.666 ----- -0.893 0.559 -0.095 RESID 25 (L): -2.442 -0.329 ----- 0.351 3.059 -0.173 RESID 26 (I): 3.555 0.410 ----- -0.641 -1.371 -0.020 RESID 27 (I): 0.635 -0.192 ----- 0.385 -0.281 0.194 RESID 28 (R): -0.534 -0.457 ----- 1.521 -0.324 -0.137 RESID 29 (V): -0.387 -0.447 ----- -1.147 -1.959 -0.127 RESID 30 (G): -5.605 ----- ----- -0.756 ----- -0.186 RESID 31 (S): -2.464 -0.328 ----- -0.216 0.151 0.586 RESID 32 (D): -4.121 -0.106 ----- -0.624 1.149 0.324 RESID 33 (H): -4.137 0.183 ----- -0.152 -3.882 -0.342 RESID 34 (S): -1.066 -0.030 ----- -1.080 0.541 0.253 RESID 35 (Y): -2.633 0.146 ----- -1.870 1.474 -0.683 RESID 36 (L): -1.177 0.063 ----- -0.523 -1.301 -0.302 RESID 37 (I): 0.677 -0.367 ----- -1.388 -2.151 -0.224 RESID 38 (R): -1.507 0.091 ----- -0.016 -3.536 -0.003 RESID 39 (A): -1.474 0.128 ----- -0.511 0.840 -0.181 RESID 40 (T): -0.252 0.201 ----- 0.326 1.913 0.759 RESID 41 (V): -3.787 -0.263 ----- 0.738 -0.473 0.427 RESID 42 (S): -1.870 0.159 ----- -1.154 -0.812 -0.378 RESID 43 (C): -8.318 0.087 ----- -6.110 6.344 0.124 RESID 44 (G): -6.819 ----- ----- 1.343 ----- 0.079 RESID 45 (L): 3.968 1.350 ----- -2.992 2.637 0.157 RESID 46 (S): -3.622 -0.222 ----- -0.282 0.238 0.492 RESID 47 (L): -0.855 -0.234 ----- -0.714 -0.986 0.250 RESID 48 (N): -0.536 -0.412 ----- -1.845 1.717 0.085 RESID 49 (P): ----- -0.064 ----- -0.358 -0.256 ----- RESID 50 (S): -1.760 0.308 ----- -0.756 -0.266 -0.934 RESID 51 (Q): 2.631 0.122 ----- 0.441 1.012 0.895 RESID 52 (S): -2.494 -0.110 ----- -0.771 0.261 -0.600 RESID 53 (F): -2.859 0.076 ----- 1.120 0.655 -0.216 RESID 54 (I): -1.543 0.090 ----- -0.474 -0.368 0.640 RESID 55 (N): -5.115 -0.123 ----- -0.451 -0.704 -0.341 RESID 56 (G): 6.441 ----- ----- 0.501 ----- 0.500 RESID 57 (E): -2.102 0.120 ----- -2.285 -0.305 -0.371 RESID 58 (S): -2.707 -1.207 ----- -0.200 -0.760 -0.629 RESID 59 (L): -1.126 -0.196 ----- -0.721 1.005 -0.639 RESID 60 (A): 2.327 0.045 ----- -0.543 0.844 0.520 RESID 61 (S): -1.479 0.063 ----- 0.065 -0.620 0.157 RESID 62 (G): -0.785 ----- ----- -0.558 ----- -0.159 RESID 63 (G): 0.484 ----- ----- -1.376 ----- -0.498 RESID 64 (R): 3.316 0.347 ----- -0.146 -0.366 0.444 DATA CS_STAT_INFO N RMS: 3.044 ppm Count: 61 Average Difference: 0.631 +/- 3.002 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 71 Average Difference: 0.057 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.548 ppm Count: 63 Average Difference: 0.555 +/- 1.457 ppm DATA CS_STAT_INFO CB RMS: 2.494 ppm Count: 55 Average Difference: -0.251 +/- 2.505 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 61 Average Difference: 0.029 +/- 0.415 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.710 119.710 119.196 0.514 RESID 2 (C): HA 4.995 4.995 4.878 0.117 RESID 2 (C): CA 53.145 53.145 58.231 -5.086 RESID 2 (C): CB 39.052 39.052 31.561 7.491 RESID 2 (C): H 8.795 8.795 8.933 -0.138 RESID 3 (T): N 125.371 125.371 117.206 8.165 RESID 3 (T): HA 4.414 4.414 4.799 -0.385 RESID 3 (T): CA 64.657 64.657 61.785 2.872 RESID 3 (T): CB 67.799 67.799 71.134 -3.335 RESID 3 (T): H 8.661 8.661 8.640 0.021 RESID 4 (A): N 134.190 134.190 128.170 6.020 RESID 4 (A): HA 4.696 4.696 4.749 -0.053 RESID 4 (A): CA 49.089 49.089 50.278 -1.189 RESID 4 (A): CB 22.500 22.500 21.527 0.973 RESID 4 (A): H 9.399 9.399 8.836 0.563 RESID 5 (N): N 118.868 118.868 121.731 -2.863 RESID 5 (N): HA 5.501 5.501 5.425 0.076 RESID 5 (N): CA 50.594 50.594 51.980 -1.387 RESID 5 (N): CB 40.703 40.703 41.123 -0.420 RESID 5 (N): H 8.835 8.835 8.764 0.071 RESID 6 (I): N 121.385 121.385 124.735 -3.350 RESID 6 (I): HA 5.030 5.030 4.884 0.146 RESID 6 (I): CA 56.452 56.452 59.578 -3.126 RESID 6 (I): CB 35.576 35.576 38.104 -2.528 RESID 6 (I): H 8.916 8.916 8.991 -0.075 RESID 7 (L): N 127.946 127.946 126.996 0.950 RESID 7 (L): HA 5.171 5.171 5.224 -0.053 RESID 7 (L): CA 52.431 52.431 53.044 -0.613 RESID 7 (L): CB 43.684 43.684 44.515 -0.831 RESID 7 (L): H 9.021 9.021 8.874 0.147 RESID 8 (N): N 115.019 115.019 117.120 -2.101 RESID 8 (N): HA 4.761 4.761 4.966 -0.205 RESID 8 (N): CA 50.116 50.116 51.065 -0.949 RESID 8 (N): CB 39.010 39.010 39.314 -0.304 RESID 8 (N): H 8.420 8.420 8.333 0.087 RESID 9 (I): N 119.750 119.750 119.361 0.389 RESID 9 (I): HA 3.968 3.968 4.037 -0.069 RESID 9 (I): CA 63.440 63.440 63.278 0.162 RESID 9 (I): CB 38.455 38.455 38.280 0.175 RESID 9 (I): H 8.603 8.603 8.657 -0.054 RESID 10 (N): N 117.730 117.730 116.066 1.664 RESID 10 (N): HA 4.857 4.857 4.732 0.125 RESID 10 (N): CA 52.584 52.584 53.365 -0.781 RESID 10 (N): CB 38.816 38.816 38.708 0.108 RESID 10 (N): H 7.239 7.239 7.787 -0.548 RESID 11 (E): N 111.489 111.489 114.453 -2.964 RESID 11 (E): HA 3.492 3.492 3.882 -0.390 RESID 11 (E): CA 58.131 58.131 57.416 0.715 RESID 11 (E): CB 25.794 25.794 27.333 -1.539 RESID 11 (E): H 8.203 8.203 8.291 -0.088 RESID 12 (V): N 120.210 120.210 119.756 0.454 RESID 12 (V): HA 3.951 3.951 4.229 -0.278 RESID 12 (V): CA 61.069 61.069 61.067 0.002 RESID 12 (V): CB 32.697 32.697 32.399 0.298 RESID 12 (V): H 7.541 7.541 8.639 -1.098 RESID 13 (V): N 125.991 125.991 129.548 -3.557 RESID 13 (V): HA 3.987 3.987 3.988 -0.001 RESID 13 (V): CA 63.862 63.862 64.428 -0.566 RESID 13 (V): CB 30.944 30.944 31.405 -0.461 RESID 13 (V): H 8.488 8.488 8.665 -0.177 RESID 14 (I): N 121.875 121.875 123.197 -1.322 RESID 14 (I): HA 4.553 4.553 4.607 -0.054 RESID 14 (I): CA 61.021 61.021 60.713 0.308 RESID 14 (I): CB 39.529 39.529 38.887 0.642 RESID 14 (I): H 9.172 9.172 9.002 0.170 RESID 15 (A): N 123.505 123.505 122.514 0.991 RESID 15 (A): HA 4.578 4.578 4.777 -0.199 RESID 15 (A): CA 52.317 52.317 51.608 0.709 RESID 15 (A): CB 22.578 22.578 22.064 0.514 RESID 15 (A): H 7.921 7.921 8.025 -0.104 RESID 16 (T): N 114.399 114.399 113.203 1.196 RESID 16 (T): HA 5.662 5.662 5.429 0.233 RESID 16 (T): CA 59.540 59.540 60.649 -1.109 RESID 16 (T): CB 70.587 70.587 71.195 -0.608 RESID 16 (T): H 8.542 8.542 8.521 0.021 RESID 17 (G): N 111.198 111.198 111.300 -0.102 RESID 17 (G): CA 44.935 44.935 43.614 1.321 RESID 17 (G): H 8.652 8.652 8.681 -0.029 RESID 18 (C): N 121.320 121.320 120.439 0.881 RESID 18 (C): HA 4.900 4.900 4.818 0.082 RESID 18 (C): CA 53.478 53.478 58.309 -4.831 RESID 18 (C): CB 38.950 38.950 26.796 12.155 RESID 18 (C): H 8.614 8.614 8.652 -0.038 RESID 19 (V): N 131.277 131.277 129.926 1.351 RESID 19 (V): HA 3.933 3.933 4.526 -0.593 RESID 19 (V): CA 59.593 59.593 59.824 -0.231 RESID 19 (V): CB 33.295 33.295 33.571 -0.276 RESID 19 (V): H 9.171 9.171 8.952 0.219 RESID 20 (P): HA 3.986 3.986 4.478 -0.492 RESID 20 (P): CA 62.240 62.240 62.737 -0.497 RESID 20 (P): CB 31.967 31.967 32.389 -0.422 RESID 21 (A): N 127.536 127.536 125.727 1.809 RESID 21 (A): HA 3.858 3.858 4.123 -0.265 RESID 21 (A): CA 53.423 53.423 53.456 -0.033 RESID 21 (A): CB 17.541 17.541 18.535 -0.994 RESID 21 (A): H 8.236 8.236 8.289 -0.053 RESID 22 (G): N 114.694 114.694 112.003 2.691 RESID 22 (G): CA 45.765 45.765 45.332 0.433 RESID 22 (G): H 7.193 7.193 7.905 -0.712 RESID 23 (G): N 110.578 110.578 107.850 2.728 RESID 23 (G): CA 44.078 44.078 43.551 0.527 RESID 23 (G): H 8.221 8.221 8.225 -0.004 RESID 24 (N): N 115.603 115.603 116.071 -0.468 RESID 24 (N): HA 5.548 5.548 5.051 0.497 RESID 24 (N): CA 51.341 51.341 52.584 -1.243 RESID 24 (N): CB 42.173 42.173 41.612 0.561 RESID 24 (N): H 8.301 8.301 8.389 -0.088 RESID 25 (L): N 119.164 119.164 121.826 -2.662 RESID 25 (L): HA 4.421 4.421 4.762 -0.341 RESID 25 (L): CA 54.643 54.643 54.341 0.302 RESID 25 (L): CB 49.271 49.271 46.262 3.009 RESID 25 (L): H 8.899 8.899 9.154 -0.255 RESID 26 (I): N 126.281 126.281 122.966 3.315 RESID 26 (I): HA 4.608 4.608 4.167 0.441 RESID 26 (I): CA 60.721 60.721 61.555 -0.834 RESID 26 (I): CB 37.463 37.463 38.694 -1.231 RESID 26 (I): H 8.268 8.268 8.329 -0.061 RESID 27 (I): N 129.850 129.850 128.886 0.964 RESID 27 (I): HA 4.143 4.143 4.384 -0.241 RESID 27 (I): CA 60.421 60.421 60.241 0.180 RESID 27 (I): CB 39.969 39.969 40.344 -0.375 RESID 27 (I): H 9.225 9.225 8.970 0.255 RESID 28 (R): N 128.111 128.111 127.874 0.237 RESID 28 (R): HA 4.029 4.029 4.505 -0.476 RESID 28 (R): CA 56.030 56.030 55.388 0.642 RESID 28 (R): CB 30.085 30.085 31.244 -1.159 RESID 28 (R): H 8.598 8.598 8.682 -0.084 RESID 29 (V): N 125.854 125.854 125.934 -0.080 RESID 29 (V): HA 3.812 3.812 4.302 -0.490 RESID 29 (V): CA 60.972 60.972 61.626 -0.654 RESID 29 (V): CB 30.479 30.479 32.379 -1.900 RESID 29 (V): H 8.227 8.227 8.370 -0.143 RESID 30 (G): N 112.077 112.077 117.879 -5.802 RESID 30 (G): CA 45.457 45.457 46.171 -0.714 RESID 30 (G): H 8.228 8.228 8.573 -0.345 RESID 31 (S): N 116.389 116.389 118.741 -2.352 RESID 31 (S): HA 4.412 4.412 4.742 -0.330 RESID 31 (S): CA 57.774 57.774 58.400 -0.626 RESID 31 (S): CB 63.531 63.531 63.450 0.081 RESID 31 (S): H 8.846 8.846 8.447 0.399 RESID 32 (D): N 117.859 117.859 121.530 -3.671 RESID 32 (D): HA 4.710 4.710 4.777 -0.067 RESID 32 (D): CA 54.633 54.633 56.028 -1.395 RESID 32 (D): CB 43.282 43.282 42.626 0.656 RESID 32 (D): H 8.170 8.170 7.849 0.321 RESID 33 (H): N 112.292 112.292 116.376 -4.084 RESID 33 (H): HA 4.873 4.873 4.688 0.185 RESID 33 (H): CA 55.121 55.121 55.889 -0.769 RESID 33 (H): CB 29.058 29.058 33.181 -4.123 RESID 33 (H): H 7.414 7.414 7.672 -0.258 RESID 34 (S): N 113.513 113.513 114.304 -0.791 RESID 34 (S): HA 4.833 4.833 4.878 -0.045 RESID 34 (S): CA 56.411 56.411 57.621 -1.210 RESID 34 (S): CB 66.064 66.064 65.388 0.676 RESID 34 (S): H 8.231 8.231 7.983 0.248 RESID 35 (Y): N 117.665 117.665 120.584 -2.919 RESID 35 (Y): HA 5.053 5.053 4.929 0.124 RESID 35 (Y): CA 54.855 54.855 56.906 -2.051 RESID 35 (Y): CB 43.014 43.014 41.839 1.175 RESID 35 (Y): H 8.550 8.550 9.250 -0.700 RESID 36 (L): N 125.141 125.141 125.924 -0.783 RESID 36 (L): HA 4.695 4.695 4.476 0.219 RESID 36 (L): CA 54.334 54.334 54.979 -0.645 RESID 36 (L): CB 41.134 41.134 42.571 -1.437 RESID 36 (L): H 8.727 8.727 8.981 -0.254 RESID 37 (I): N 128.082 128.082 127.244 0.838 RESID 37 (I): HA 4.607 4.607 5.229 -0.622 RESID 37 (I): CA 57.248 57.248 58.514 -1.266 RESID 37 (I): CB 36.877 36.877 40.001 -3.124 RESID 37 (I): H 8.784 8.784 8.983 -0.199 RESID 38 (R): N 123.179 123.179 123.216 -0.037 RESID 38 (R): HA 4.899 4.899 4.756 0.143 RESID 38 (R): CA 53.903 53.903 54.116 -0.213 RESID 38 (R): CB 30.846 30.846 34.380 -3.534 RESID 38 (R): H 8.969 8.969 8.967 0.002 RESID 39 (A): N 121.356 121.356 121.469 -0.113 RESID 39 (A): HA 5.484 5.484 5.435 0.049 RESID 39 (A): CA 49.469 49.469 50.030 -0.561 RESID 39 (A): CB 23.163 23.163 22.332 0.831 RESID 39 (A): H 8.351 8.351 8.502 -0.151 RESID 40 (T): N 112.928 112.928 112.486 0.442 RESID 40 (T): HA 4.579 4.579 4.655 -0.076 RESID 40 (T): CA 60.520 60.520 59.743 0.777 RESID 40 (T): CB 71.257 71.257 70.525 0.732 RESID 40 (T): H 8.937 8.937 8.093 0.844 RESID 41 (V): N 116.259 116.259 118.905 -2.646 RESID 41 (V): HA 3.725 3.725 3.911 -0.186 RESID 41 (V): CA 65.196 65.196 64.852 0.344 RESID 41 (V): CB 31.015 31.015 31.103 -0.088 RESID 41 (V): H 8.803 8.803 8.493 0.310 RESID 42 (S): N 112.207 112.207 113.651 -1.444 RESID 42 (S): HA 4.574 4.574 4.524 0.050 RESID 42 (S): CA 56.921 56.921 58.291 -1.370 RESID 42 (S): CB 62.406 62.406 63.712 -1.306 RESID 42 (S): H 7.437 7.437 7.708 -0.271 RESID 43 (C): N 111.198 111.198 119.843 -8.645 RESID 43 (C): HA 4.306 4.306 4.236 0.070 RESID 43 (C): CA 53.508 53.508 59.630 -6.122 RESID 43 (C): CB 31.318 31.318 25.518 5.800 RESID 43 (C): H 7.992 7.992 7.776 0.216 RESID 44 (G): N 107.572 107.572 112.423 -4.851 RESID 44 (G): CA 45.624 45.624 44.094 1.530 RESID 44 (G): H 8.260 8.260 8.159 0.101 RESID 45 (L): N 128.666 128.666 125.371 3.295 RESID 45 (L): HA 5.513 5.513 4.297 1.216 RESID 45 (L): CA 53.520 53.520 56.395 -2.875 RESID 45 (L): CB 44.660 44.660 42.211 2.449 RESID 45 (L): H 8.872 8.872 8.689 0.183 RESID 46 (S): N 112.566 112.566 115.554 -2.988 RESID 46 (S): HA 4.450 4.450 4.671 -0.221 RESID 46 (S): CA 57.131 57.131 57.552 -0.421 RESID 46 (S): CB 65.678 65.678 65.674 0.004 RESID 46 (S): H 8.842 8.842 8.462 0.380 RESID 47 (L): N 122.920 122.920 123.859 -0.939 RESID 47 (L): HA 4.371 4.371 4.839 -0.468 RESID 47 (L): CA 53.414 53.414 54.157 -0.743 RESID 47 (L): CB 42.524 42.524 43.691 -1.167 RESID 47 (L): H 8.725 8.725 8.563 0.162 RESID 48 (N): N 124.391 124.391 125.167 -0.776 RESID 48 (N): HA 4.329 4.329 4.765 -0.436 RESID 48 (N): CA 51.800 51.800 53.568 -1.768 RESID 48 (N): CB 40.404 40.404 38.658 1.746 RESID 48 (N): H 8.244 8.244 8.252 -0.008 RESID 49 (P): HA 4.400 4.400 4.478 -0.078 RESID 49 (P): CA 64.435 64.435 64.871 -0.436 RESID 49 (P): CB 31.733 31.733 32.099 -0.366 RESID 50 (S): N 111.068 111.068 111.842 -0.774 RESID 50 (S): HA 4.650 4.650 4.315 0.335 RESID 50 (S): CA 58.921 58.921 59.722 -0.801 RESID 50 (S): CB 63.136 63.136 63.395 -0.259 RESID 50 (S): H 7.503 7.503 8.296 -0.793 RESID 51 (Q): N 120.950 120.950 118.531 2.419 RESID 51 (Q): HA 4.675 4.675 4.569 0.106 RESID 51 (Q): CA 55.021 55.021 54.446 0.575 RESID 51 (Q): CB 33.062 33.062 31.940 1.122 RESID 51 (Q): H 8.227 8.227 7.300 0.927 RESID 52 (S): N 111.494 111.494 114.036 -2.542 RESID 52 (S): HA 4.491 4.491 4.701 -0.210 RESID 52 (S): CA 56.428 56.428 57.569 -1.141 RESID 52 (S): CB 65.576 65.576 65.093 0.483 RESID 52 (S): H 7.640 7.640 8.194 -0.554 RESID 53 (F): N 120.440 120.440 123.081 -2.641 RESID 53 (F): HA 4.406 4.406 4.282 0.124 RESID 53 (F): CA 60.287 60.287 59.116 1.171 RESID 53 (F): CB 39.905 39.905 39.340 0.565 RESID 53 (F): H 8.275 8.275 8.523 -0.248 RESID 54 (I): N 117.110 117.110 118.549 -1.439 RESID 54 (I): HA 4.639 4.639 4.535 0.104 RESID 54 (I): CA 59.721 59.721 60.297 -0.576 RESID 54 (I): CB 41.361 41.361 41.647 -0.286 RESID 54 (I): H 8.445 8.445 7.784 0.661 RESID 55 (N): N 113.121 113.121 117.977 -4.856 RESID 55 (N): HA 4.289 4.289 4.405 -0.116 RESID 55 (N): CA 54.121 54.121 54.594 -0.473 RESID 55 (N): CB 37.095 37.095 37.906 -0.811 RESID 55 (N): H 8.889 8.889 9.202 -0.313 RESID 56 (G): N 107.932 107.932 101.625 6.307 RESID 56 (G): CA 45.800 45.800 45.319 0.481 RESID 56 (G): H 8.893 8.893 8.399 0.494 RESID 57 (E): N 119.260 119.260 121.415 -2.155 RESID 57 (E): HA 4.560 4.560 4.535 0.025 RESID 57 (E): CA 55.671 55.671 57.928 -2.256 RESID 57 (E): CB 30.016 30.016 30.362 -0.346 RESID 57 (E): H 7.594 7.594 7.995 -0.401 RESID 58 (S): N 109.893 109.893 113.007 -3.114 RESID 58 (S): HA 2.958 2.958 4.211 -1.253 RESID 58 (S): CA 56.966 56.966 57.309 -0.343 RESID 58 (S): CB 64.747 64.747 65.507 -0.760 RESID 58 (S): H 8.219 8.219 8.913 -0.694 RESID 59 (L): N 120.210 120.210 121.360 -1.150 RESID 59 (L): HA 5.089 5.089 5.109 -0.020 RESID 59 (L): CA 52.828 52.828 53.468 -0.640 RESID 59 (L): CB 46.525 46.525 45.526 0.999 RESID 59 (L): H 7.628 7.628 8.252 -0.624 RESID 60 (A): N 127.751 127.751 125.348 2.403 RESID 60 (A): HA 4.671 4.671 4.598 0.073 RESID 60 (A): CA 50.721 50.721 51.226 -0.505 RESID 60 (A): CB 23.163 23.163 22.317 0.846 RESID 60 (A): H 9.310 9.310 8.683 0.627 RESID 61 (S): N 114.104 114.104 115.718 -1.614 RESID 61 (S): HA 4.618 4.618 4.667 -0.049 RESID 61 (S): CA 58.021 58.021 57.562 0.459 RESID 61 (S): CB 63.134 63.134 63.858 -0.724 RESID 61 (S): H 8.644 8.644 8.407 0.237 RESID 62 (G): N 112.403 112.403 113.470 -1.067 RESID 62 (G): CA 44.473 44.473 44.592 -0.118 RESID 62 (G): H 8.094 8.094 8.117 -0.023 RESID 63 (G): N 108.718 108.718 108.781 -0.063 RESID 63 (G): CA 43.971 43.971 45.246 -1.276 RESID 63 (G): H 7.960 7.960 8.179 -0.219 RESID 64 (R): N 122.466 122.466 122.285 0.181 RESID 64 (R): HA 5.018 5.018 4.033 0.985 RESID 64 (R): CA 54.717 54.717 56.825 -2.108 RESID 64 (R): CB 31.111 31.111 29.929 1.182 RESID 64 (R): H 8.687 8.687 8.327 0.360 N HA C CA CB H RESID 3 (T): 8.165 -0.385 ----- 2.872 -3.335 0.021 RESID 4 (A): 6.020 -0.053 ----- -1.189 0.973 0.563 RESID 5 (N): -2.863 0.076 ----- -1.387 -0.420 0.071 RESID 6 (I): -3.350 0.146 ----- -3.126 -2.528 -0.075 RESID 7 (L): 0.950 -0.053 ----- -0.613 -0.831 0.147 RESID 8 (N): -2.101 -0.205 ----- -0.949 -0.304 0.087 RESID 9 (I): 0.389 -0.069 ----- 0.162 0.175 -0.054 RESID 10 (N): 1.664 0.125 ----- -0.781 0.108 -0.548 RESID 11 (E): -2.964 -0.390 ----- 0.715 -1.539 -0.088 RESID 12 (V): 0.454 -0.278 ----- 0.002 0.298 -1.098 RESID 13 (V): -3.557 -0.001 ----- -0.566 -0.461 -0.177 RESID 14 (I): -1.322 -0.054 ----- 0.308 0.642 0.170 RESID 15 (A): 0.991 -0.199 ----- 0.709 0.514 -0.104 RESID 16 (T): 1.196 0.233 ----- -1.109 -0.608 0.021 RESID 17 (G): -0.102 ----- ----- 1.321 ----- -0.029 RESID 18 (C): 0.881 0.082 ----- -4.831 12.155 -0.038 RESID 19 (V): 1.351 -0.593 ----- -0.231 -0.276 0.219 RESID 20 (P): ----- -0.492 ----- -0.497 -0.422 ----- RESID 21 (A): 1.809 -0.265 ----- -0.033 -0.994 -0.053 RESID 22 (G): 2.691 ----- ----- 0.433 ----- -0.712 RESID 23 (G): 2.728 ----- ----- 0.527 ----- -0.004 RESID 24 (N): -0.468 0.497 ----- -1.243 0.561 -0.088 RESID 25 (L): -2.662 -0.341 ----- 0.302 3.009 -0.255 RESID 26 (I): 3.315 0.441 ----- -0.834 -1.231 -0.061 RESID 27 (I): 0.964 -0.241 ----- 0.180 -0.375 0.255 RESID 28 (R): 0.237 -0.476 ----- 0.642 -1.159 -0.084 RESID 29 (V): -0.080 -0.490 ----- -0.654 -1.900 -0.143 RESID 30 (G): -5.802 ----- ----- -0.714 ----- -0.345 RESID 31 (S): -2.352 -0.330 ----- -0.626 0.081 0.399 RESID 32 (D): -3.671 -0.067 ----- -1.395 0.656 0.321 RESID 33 (H): -4.084 0.185 ----- -0.769 -4.123 -0.258 RESID 34 (S): -0.791 -0.045 ----- -1.210 0.676 0.248 RESID 35 (Y): -2.919 0.124 ----- -2.051 1.175 -0.700 RESID 36 (L): -0.783 0.219 ----- -0.645 -1.437 -0.254 RESID 37 (I): 0.838 -0.622 ----- -1.266 -3.124 -0.199 RESID 38 (R): -0.037 0.143 ----- -0.213 -3.534 0.002 RESID 39 (A): -0.113 0.049 ----- -0.561 0.831 -0.151 RESID 40 (T): 0.442 -0.076 ----- 0.777 0.732 0.844 RESID 41 (V): -2.646 -0.186 ----- 0.344 -0.088 0.310 RESID 42 (S): -1.444 0.050 ----- -1.370 -1.306 -0.271 RESID 43 (C): -8.645 0.070 ----- -6.122 5.800 0.216 RESID 44 (G): -4.851 ----- ----- 1.530 ----- 0.101 RESID 45 (L): 3.295 1.216 ----- -2.875 2.449 0.183 RESID 46 (S): -2.988 -0.221 ----- -0.421 0.004 0.380 RESID 47 (L): -0.939 -0.468 ----- -0.743 -1.167 0.162 RESID 48 (N): -0.776 -0.436 ----- -1.768 1.746 -0.008 RESID 49 (P): ----- -0.078 ----- -0.436 -0.366 ----- RESID 50 (S): -0.774 0.335 ----- -0.801 -0.259 -0.793 RESID 51 (Q): 2.419 0.106 ----- 0.575 1.122 0.927 RESID 52 (S): -2.542 -0.210 ----- -1.141 0.483 -0.554 RESID 53 (F): -2.641 0.124 ----- 1.171 0.565 -0.248 RESID 54 (I): -1.439 0.104 ----- -0.576 -0.286 0.661 RESID 55 (N): -4.856 -0.116 ----- -0.473 -0.811 -0.313 RESID 56 (G): 6.307 ----- ----- 0.481 ----- 0.494 RESID 57 (E): -2.155 0.025 ----- -2.256 -0.346 -0.401 RESID 58 (S): -3.114 -1.253 ----- -0.343 -0.760 -0.694 RESID 59 (L): -1.150 -0.020 ----- -0.640 0.999 -0.624 RESID 60 (A): 2.403 0.073 ----- -0.505 0.846 0.627 RESID 61 (S): -1.614 -0.049 ----- 0.459 -0.724 0.237 RESID 62 (G): -1.067 ----- ----- -0.118 ----- -0.023 RESID 63 (G): -0.063 ----- ----- -1.276 ----- -0.219 RESID 64 (R): 0.181 0.985 ----- -2.108 1.182 0.360 DATA CS_STAT_INFO N RMS: 2.907 ppm Count: 61 Average Difference: 0.550 +/- 2.879 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 71 Average Difference: 0.064 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.612 ppm Count: 63 Average Difference: 0.683 +/- 1.472 ppm DATA CS_STAT_INFO CB RMS: 2.493 ppm Count: 55 Average Difference: -0.192 +/- 2.509 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 61 Average Difference: 0.029 +/- 0.392 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.710 119.710 118.802 0.908 RESID 2 (C): HA 4.995 4.995 4.739 0.256 RESID 2 (C): CA 53.145 53.145 57.982 -4.837 RESID 2 (C): CB 39.052 39.052 31.733 7.319 RESID 2 (C): H 8.795 8.795 8.928 -0.133 RESID 3 (T): N 125.371 125.371 117.491 7.880 RESID 3 (T): HA 4.414 4.414 4.774 -0.360 RESID 3 (T): CA 64.657 64.657 61.749 2.908 RESID 3 (T): CB 67.799 67.799 71.087 -3.288 RESID 3 (T): H 8.661 8.661 8.454 0.207 RESID 4 (A): N 134.190 134.190 127.748 6.442 RESID 4 (A): HA 4.696 4.696 4.681 0.015 RESID 4 (A): CA 49.089 49.089 50.100 -1.011 RESID 4 (A): CB 22.500 22.500 22.316 0.184 RESID 4 (A): H 9.399 9.399 8.792 0.607 RESID 5 (N): N 118.868 118.868 120.132 -1.264 RESID 5 (N): HA 5.501 5.501 5.468 0.033 RESID 5 (N): CA 50.594 50.594 52.040 -1.446 RESID 5 (N): CB 40.703 40.703 42.364 -1.661 RESID 5 (N): H 8.835 8.835 8.756 0.079 RESID 6 (I): N 121.385 121.385 124.000 -2.615 RESID 6 (I): HA 5.030 5.030 4.725 0.305 RESID 6 (I): CA 56.452 56.452 59.344 -2.892 RESID 6 (I): CB 35.576 35.576 38.445 -2.869 RESID 6 (I): H 8.916 8.916 8.915 0.001 RESID 7 (L): N 127.946 127.946 126.830 1.116 RESID 7 (L): HA 5.171 5.171 5.183 -0.012 RESID 7 (L): CA 52.431 52.431 53.059 -0.628 RESID 7 (L): CB 43.684 43.684 44.336 -0.652 RESID 7 (L): H 9.021 9.021 8.789 0.232 RESID 8 (N): N 115.019 115.019 117.807 -2.788 RESID 8 (N): HA 4.761 4.761 4.912 -0.151 RESID 8 (N): CA 50.116 50.116 51.090 -0.974 RESID 8 (N): CB 39.010 39.010 39.244 -0.234 RESID 8 (N): H 8.420 8.420 8.378 0.042 RESID 9 (I): N 119.750 119.750 119.410 0.340 RESID 9 (I): HA 3.968 3.968 4.030 -0.062 RESID 9 (I): CA 63.440 63.440 63.094 0.346 RESID 9 (I): CB 38.455 38.455 38.270 0.185 RESID 9 (I): H 8.603 8.603 8.592 0.011 RESID 10 (N): N 117.730 117.730 116.485 1.245 RESID 10 (N): HA 4.857 4.857 4.674 0.183 RESID 10 (N): CA 52.584 52.584 53.166 -0.582 RESID 10 (N): CB 38.816 38.816 38.798 0.018 RESID 10 (N): H 7.239 7.239 7.761 -0.522 RESID 11 (E): N 111.489 111.489 115.518 -4.029 RESID 11 (E): HA 3.492 3.492 3.871 -0.379 RESID 11 (E): CA 58.131 58.131 57.440 0.691 RESID 11 (E): CB 25.794 25.794 27.338 -1.544 RESID 11 (E): H 8.203 8.203 8.291 -0.088 RESID 12 (V): N 120.210 120.210 119.729 0.481 RESID 12 (V): HA 3.951 3.951 4.218 -0.267 RESID 12 (V): CA 61.069 61.069 60.874 0.195 RESID 12 (V): CB 32.697 32.697 32.503 0.194 RESID 12 (V): H 7.541 7.541 8.708 -1.167 RESID 13 (V): N 125.991 125.991 129.152 -3.161 RESID 13 (V): HA 3.987 3.987 3.955 0.032 RESID 13 (V): CA 63.862 63.862 64.577 -0.715 RESID 13 (V): CB 30.944 30.944 30.677 0.267 RESID 13 (V): H 8.488 8.488 8.753 -0.265 RESID 14 (I): N 121.875 121.875 122.973 -1.098 RESID 14 (I): HA 4.553 4.553 4.560 -0.007 RESID 14 (I): CA 61.021 61.021 60.776 0.245 RESID 14 (I): CB 39.529 39.529 38.870 0.659 RESID 14 (I): H 9.172 9.172 9.078 0.094 RESID 15 (A): N 123.505 123.505 122.686 0.819 RESID 15 (A): HA 4.578 4.578 4.836 -0.258 RESID 15 (A): CA 52.317 52.317 51.519 0.798 RESID 15 (A): CB 22.578 22.578 21.928 0.650 RESID 15 (A): H 7.921 7.921 8.005 -0.084 RESID 16 (T): N 114.399 114.399 112.641 1.758 RESID 16 (T): HA 5.662 5.662 5.328 0.334 RESID 16 (T): CA 59.540 59.540 60.196 -0.656 RESID 16 (T): CB 70.587 70.587 71.346 -0.759 RESID 16 (T): H 8.542 8.542 8.484 0.058 RESID 17 (G): N 111.198 111.198 109.909 1.289 RESID 17 (G): CA 44.935 44.935 44.251 0.684 RESID 17 (G): H 8.652 8.652 8.740 -0.088 RESID 18 (C): N 121.320 121.320 119.722 1.598 RESID 18 (C): HA 4.900 4.900 4.840 0.060 RESID 18 (C): CA 53.478 53.478 57.839 -4.361 RESID 18 (C): CB 38.950 38.950 27.271 11.679 RESID 18 (C): H 8.614 8.614 8.439 0.175 RESID 19 (V): N 131.277 131.277 129.162 2.115 RESID 19 (V): HA 3.933 3.933 4.584 -0.651 RESID 19 (V): CA 59.593 59.593 59.074 0.519 RESID 19 (V): CB 33.295 33.295 33.717 -0.422 RESID 19 (V): H 9.171 9.171 8.856 0.315 RESID 20 (P): HA 3.986 3.986 4.417 -0.431 RESID 20 (P): CA 62.240 62.240 62.405 -0.165 RESID 20 (P): CB 31.967 31.967 32.217 -0.250 RESID 21 (A): N 127.536 127.536 125.156 2.380 RESID 21 (A): HA 3.858 3.858 4.041 -0.183 RESID 21 (A): CA 53.423 53.423 53.118 0.305 RESID 21 (A): CB 17.541 17.541 18.530 -0.989 RESID 21 (A): H 8.236 8.236 8.471 -0.235 RESID 22 (G): N 114.694 114.694 112.751 1.943 RESID 22 (G): CA 45.765 45.765 45.333 0.432 RESID 22 (G): H 7.193 7.193 8.001 -0.808 RESID 23 (G): N 110.578 110.578 107.488 3.090 RESID 23 (G): CA 44.078 44.078 43.412 0.666 RESID 23 (G): H 8.221 8.221 8.200 0.021 RESID 24 (N): N 115.603 115.603 116.017 -0.414 RESID 24 (N): HA 5.548 5.548 5.016 0.532 RESID 24 (N): CA 51.341 51.341 52.348 -1.007 RESID 24 (N): CB 42.173 42.173 41.852 0.321 RESID 24 (N): H 8.301 8.301 8.435 -0.134 RESID 25 (L): N 119.164 119.164 122.044 -2.880 RESID 25 (L): HA 4.421 4.421 4.828 -0.407 RESID 25 (L): CA 54.643 54.643 54.610 0.033 RESID 25 (L): CB 49.271 49.271 46.074 3.197 RESID 25 (L): H 8.899 8.899 8.965 -0.066 RESID 26 (I): N 126.281 126.281 123.644 2.637 RESID 26 (I): HA 4.608 4.608 4.643 -0.035 RESID 26 (I): CA 60.721 60.721 60.718 0.004 RESID 26 (I): CB 37.463 37.463 38.749 -1.286 RESID 26 (I): H 8.268 8.268 8.362 -0.094 RESID 27 (I): N 129.850 129.850 129.466 0.384 RESID 27 (I): HA 4.143 4.143 4.251 -0.108 RESID 27 (I): CA 60.421 60.421 60.557 -0.136 RESID 27 (I): CB 39.969 39.969 39.414 0.555 RESID 27 (I): H 9.225 9.225 9.194 0.031 RESID 28 (R): N 128.111 128.111 128.443 -0.332 RESID 28 (R): HA 4.029 4.029 4.614 -0.585 RESID 28 (R): CA 56.030 56.030 55.742 0.288 RESID 28 (R): CB 30.085 30.085 30.028 0.057 RESID 28 (R): H 8.598 8.598 8.787 -0.189 RESID 29 (V): N 125.854 125.854 124.715 1.139 RESID 29 (V): HA 3.812 3.812 4.383 -0.571 RESID 29 (V): CA 60.972 60.972 59.982 0.990 RESID 29 (V): CB 30.479 30.479 35.026 -4.547 RESID 29 (V): H 8.227 8.227 8.109 0.118 RESID 30 (G): N 112.077 112.077 117.054 -4.977 RESID 30 (G): CA 45.457 45.457 45.710 -0.253 RESID 30 (G): H 8.228 8.228 8.892 -0.664 RESID 31 (S): N 116.389 116.389 112.894 3.495 RESID 31 (S): HA 4.412 4.412 4.173 0.239 RESID 31 (S): CA 57.774 57.774 59.780 -2.006 RESID 31 (S): CB 63.531 63.531 62.782 0.749 RESID 31 (S): H 8.846 8.846 8.302 0.544 RESID 32 (D): N 117.859 117.859 119.221 -1.362 RESID 32 (D): HA 4.710 4.710 4.811 -0.101 RESID 32 (D): CA 54.633 54.633 55.047 -0.414 RESID 32 (D): CB 43.282 43.282 42.004 1.278 RESID 32 (D): H 8.170 8.170 7.799 0.371 RESID 33 (H): N 112.292 112.292 118.172 -5.880 RESID 33 (H): HA 4.873 4.873 4.791 0.082 RESID 33 (H): CA 55.121 55.121 54.874 0.246 RESID 33 (H): CB 29.058 29.058 31.419 -2.361 RESID 33 (H): H 7.414 7.414 7.936 -0.522 RESID 34 (S): N 113.513 113.513 113.543 -0.030 RESID 34 (S): HA 4.833 4.833 4.993 -0.160 RESID 34 (S): CA 56.411 56.411 57.820 -1.409 RESID 34 (S): CB 66.064 66.064 66.169 -0.105 RESID 34 (S): H 8.231 8.231 8.094 0.137 RESID 35 (Y): N 117.665 117.665 121.685 -4.020 RESID 35 (Y): HA 5.053 5.053 4.653 0.400 RESID 35 (Y): CA 54.855 54.855 56.873 -2.018 RESID 35 (Y): CB 43.014 43.014 41.923 1.091 RESID 35 (Y): H 8.550 8.550 9.204 -0.654 RESID 36 (L): N 125.141 125.141 124.007 1.134 RESID 36 (L): HA 4.695 4.695 4.414 0.281 RESID 36 (L): CA 54.334 54.334 55.000 -0.666 RESID 36 (L): CB 41.134 41.134 42.650 -1.516 RESID 36 (L): H 8.727 8.727 8.739 -0.012 RESID 37 (I): N 128.082 128.082 126.851 1.231 RESID 37 (I): HA 4.607 4.607 5.278 -0.671 RESID 37 (I): CA 57.248 57.248 58.374 -1.126 RESID 37 (I): CB 36.877 36.877 39.273 -2.396 RESID 37 (I): H 8.784 8.784 9.126 -0.342 RESID 38 (R): N 123.179 123.179 125.237 -2.058 RESID 38 (R): HA 4.899 4.899 4.871 0.028 RESID 38 (R): CA 53.903 53.903 53.926 -0.023 RESID 38 (R): CB 30.846 30.846 34.459 -3.614 RESID 38 (R): H 8.969 8.969 8.943 0.026 RESID 39 (A): N 121.356 121.356 122.009 -0.653 RESID 39 (A): HA 5.484 5.484 5.442 0.042 RESID 39 (A): CA 49.469 49.469 49.849 -0.380 RESID 39 (A): CB 23.163 23.163 22.484 0.679 RESID 39 (A): H 8.351 8.351 8.539 -0.188 RESID 40 (T): N 112.928 112.928 111.577 1.351 RESID 40 (T): HA 4.579 4.579 4.546 0.033 RESID 40 (T): CA 60.520 60.520 60.304 0.216 RESID 40 (T): CB 71.257 71.257 70.225 1.032 RESID 40 (T): H 8.937 8.937 8.031 0.906 RESID 41 (V): N 116.259 116.259 119.223 -2.964 RESID 41 (V): HA 3.725 3.725 3.862 -0.137 RESID 41 (V): CA 65.196 65.196 64.665 0.531 RESID 41 (V): CB 31.015 31.015 31.555 -0.540 RESID 41 (V): H 8.803 8.803 8.510 0.293 RESID 42 (S): N 112.207 112.207 114.035 -1.828 RESID 42 (S): HA 4.574 4.574 4.545 0.029 RESID 42 (S): CA 56.921 56.921 57.715 -0.794 RESID 42 (S): CB 62.406 62.406 63.521 -1.115 RESID 42 (S): H 7.437 7.437 7.596 -0.159 RESID 43 (C): N 111.198 111.198 120.460 -9.262 RESID 43 (C): HA 4.306 4.306 4.164 0.142 RESID 43 (C): CA 53.508 53.508 59.752 -6.245 RESID 43 (C): CB 31.318 31.318 25.865 5.453 RESID 43 (C): H 7.992 7.992 7.754 0.238 RESID 44 (G): N 107.572 107.572 112.879 -5.307 RESID 44 (G): CA 45.624 45.624 44.099 1.525 RESID 44 (G): H 8.260 8.260 8.179 0.081 RESID 45 (L): N 128.666 128.666 124.720 3.946 RESID 45 (L): HA 5.513 5.513 4.172 1.341 RESID 45 (L): CA 53.520 53.520 56.532 -3.012 RESID 45 (L): CB 44.660 44.660 41.933 2.727 RESID 45 (L): H 8.872 8.872 8.734 0.138 RESID 46 (S): N 112.566 112.566 115.663 -3.097 RESID 46 (S): HA 4.450 4.450 4.692 -0.242 RESID 46 (S): CA 57.131 57.131 57.471 -0.340 RESID 46 (S): CB 65.678 65.678 65.613 0.065 RESID 46 (S): H 8.842 8.842 8.243 0.599 RESID 47 (L): N 122.920 122.920 122.274 0.646 RESID 47 (L): HA 4.371 4.371 5.168 -0.797 RESID 47 (L): CA 53.414 53.414 53.389 0.025 RESID 47 (L): CB 42.524 42.524 44.850 -2.326 RESID 47 (L): H 8.725 8.725 8.382 0.343 RESID 48 (N): N 124.391 124.391 124.086 0.305 RESID 48 (N): HA 4.329 4.329 4.756 -0.427 RESID 48 (N): CA 51.800 51.800 52.683 -0.883 RESID 48 (N): CB 40.404 40.404 39.017 1.387 RESID 48 (N): H 8.244 8.244 8.018 0.226 RESID 49 (P): HA 4.400 4.400 4.544 -0.144 RESID 49 (P): CA 64.435 64.435 64.399 0.036 RESID 49 (P): CB 31.733 31.733 31.945 -0.212 RESID 50 (S): N 111.068 111.068 111.959 -0.891 RESID 50 (S): HA 4.650 4.650 4.423 0.227 RESID 50 (S): CA 58.921 58.921 59.297 -0.376 RESID 50 (S): CB 63.136 63.136 63.402 -0.266 RESID 50 (S): H 7.503 7.503 8.136 -0.633 RESID 51 (Q): N 120.950 120.950 119.876 1.074 RESID 51 (Q): HA 4.675 4.675 4.482 0.193 RESID 51 (Q): CA 55.021 55.021 54.728 0.293 RESID 51 (Q): CB 33.062 33.062 32.421 0.641 RESID 51 (Q): H 8.227 8.227 7.474 0.753 RESID 52 (S): N 111.494 111.494 114.007 -2.513 RESID 52 (S): HA 4.491 4.491 4.653 -0.162 RESID 52 (S): CA 56.428 56.428 57.325 -0.896 RESID 52 (S): CB 65.576 65.576 64.959 0.617 RESID 52 (S): H 7.640 7.640 8.197 -0.557 RESID 53 (F): N 120.440 120.440 123.410 -2.970 RESID 53 (F): HA 4.406 4.406 4.840 -0.434 RESID 53 (F): CA 60.287 60.287 58.825 1.462 RESID 53 (F): CB 39.905 39.905 39.446 0.459 RESID 53 (F): H 8.275 8.275 8.774 -0.499 RESID 54 (I): N 117.110 117.110 116.819 0.291 RESID 54 (I): HA 4.639 4.639 4.682 -0.043 RESID 54 (I): CA 59.721 59.721 60.081 -0.360 RESID 54 (I): CB 41.361 41.361 41.840 -0.479 RESID 54 (I): H 8.445 8.445 8.138 0.307 RESID 55 (N): N 113.121 113.121 118.522 -5.401 RESID 55 (N): HA 4.289 4.289 4.424 -0.135 RESID 55 (N): CA 54.121 54.121 54.704 -0.583 RESID 55 (N): CB 37.095 37.095 37.925 -0.830 RESID 55 (N): H 8.889 8.889 9.305 -0.416 RESID 56 (G): N 107.932 107.932 101.468 6.464 RESID 56 (G): CA 45.800 45.800 45.319 0.481 RESID 56 (G): H 8.893 8.893 8.396 0.497 RESID 57 (E): N 119.260 119.260 121.221 -1.961 RESID 57 (E): HA 4.560 4.560 4.368 0.192 RESID 57 (E): CA 55.671 55.671 58.081 -2.410 RESID 57 (E): CB 30.016 30.016 30.264 -0.248 RESID 57 (E): H 7.594 7.594 8.014 -0.420 RESID 58 (S): N 109.893 109.893 112.855 -2.962 RESID 58 (S): HA 2.958 2.958 4.283 -1.325 RESID 58 (S): CA 56.966 56.966 57.253 -0.287 RESID 58 (S): CB 64.747 64.747 65.558 -0.811 RESID 58 (S): H 8.219 8.219 8.858 -0.639 RESID 59 (L): N 120.210 120.210 121.410 -1.200 RESID 59 (L): HA 5.089 5.089 5.093 -0.004 RESID 59 (L): CA 52.828 52.828 53.549 -0.721 RESID 59 (L): CB 46.525 46.525 45.338 1.187 RESID 59 (L): H 7.628 7.628 8.369 -0.741 RESID 60 (A): N 127.751 127.751 125.736 2.015 RESID 60 (A): HA 4.671 4.671 4.641 0.030 RESID 60 (A): CA 50.721 50.721 51.248 -0.527 RESID 60 (A): CB 23.163 23.163 22.294 0.869 RESID 60 (A): H 9.310 9.310 8.816 0.494 RESID 61 (S): N 114.104 114.104 114.468 -0.364 RESID 61 (S): HA 4.618 4.618 4.424 0.194 RESID 61 (S): CA 58.021 58.021 59.116 -1.095 RESID 61 (S): CB 63.134 63.134 63.669 -0.535 RESID 61 (S): H 8.644 8.644 8.457 0.187 RESID 62 (G): N 112.403 112.403 109.572 2.831 RESID 62 (G): CA 44.473 44.473 44.592 -0.118 RESID 62 (G): H 8.094 8.094 8.477 -0.383 RESID 63 (G): N 108.718 108.718 109.092 -0.374 RESID 63 (G): CA 43.971 43.971 45.212 -1.241 RESID 63 (G): H 7.960 7.960 7.869 0.091 RESID 64 (R): N 122.466 122.466 121.105 1.361 RESID 64 (R): HA 5.018 5.018 4.729 0.289 RESID 64 (R): CA 54.717 54.717 55.170 -0.453 RESID 64 (R): CB 31.111 31.111 31.801 -0.690 RESID 64 (R): H 8.687 8.687 8.107 0.580 N HA C CA CB H RESID 3 (T): 7.880 -0.360 ----- 2.908 -3.288 0.207 RESID 4 (A): 6.442 0.015 ----- -1.011 0.184 0.607 RESID 5 (N): -1.264 0.033 ----- -1.446 -1.661 0.079 RESID 6 (I): -2.615 0.305 ----- -2.892 -2.869 0.001 RESID 7 (L): 1.116 -0.012 ----- -0.628 -0.652 0.232 RESID 8 (N): -2.788 -0.151 ----- -0.974 -0.234 0.042 RESID 9 (I): 0.340 -0.062 ----- 0.346 0.185 0.011 RESID 10 (N): 1.245 0.183 ----- -0.582 0.018 -0.522 RESID 11 (E): -4.029 -0.379 ----- 0.691 -1.544 -0.088 RESID 12 (V): 0.481 -0.267 ----- 0.195 0.194 -1.167 RESID 13 (V): -3.161 0.032 ----- -0.715 0.267 -0.265 RESID 14 (I): -1.098 -0.007 ----- 0.245 0.659 0.094 RESID 15 (A): 0.819 -0.258 ----- 0.798 0.650 -0.084 RESID 16 (T): 1.758 0.334 ----- -0.656 -0.759 0.058 RESID 17 (G): 1.289 ----- ----- 0.684 ----- -0.088 RESID 18 (C): 1.598 0.060 ----- -4.361 11.679 0.175 RESID 19 (V): 2.115 -0.651 ----- 0.519 -0.422 0.315 RESID 20 (P): ----- -0.431 ----- -0.165 -0.250 ----- RESID 21 (A): 2.380 -0.183 ----- 0.305 -0.989 -0.235 RESID 22 (G): 1.943 ----- ----- 0.432 ----- -0.808 RESID 23 (G): 3.090 ----- ----- 0.666 ----- 0.021 RESID 24 (N): -0.414 0.532 ----- -1.007 0.321 -0.134 RESID 25 (L): -2.880 -0.407 ----- 0.033 3.197 -0.066 RESID 26 (I): 2.637 -0.035 ----- 0.004 -1.286 -0.094 RESID 27 (I): 0.384 -0.108 ----- -0.136 0.555 0.031 RESID 28 (R): -0.332 -0.585 ----- 0.288 0.057 -0.189 RESID 29 (V): 1.139 -0.571 ----- 0.990 -4.547 0.118 RESID 30 (G): -4.977 ----- ----- -0.253 ----- -0.664 RESID 31 (S): 3.495 0.239 ----- -2.006 0.749 0.544 RESID 32 (D): -1.362 -0.101 ----- -0.414 1.278 0.371 RESID 33 (H): -5.880 0.082 ----- 0.246 -2.361 -0.522 RESID 34 (S): -0.030 -0.160 ----- -1.409 -0.105 0.137 RESID 35 (Y): -4.020 0.400 ----- -2.018 1.091 -0.654 RESID 36 (L): 1.134 0.281 ----- -0.666 -1.516 -0.012 RESID 37 (I): 1.231 -0.671 ----- -1.126 -2.396 -0.342 RESID 38 (R): -2.058 0.028 ----- -0.023 -3.614 0.026 RESID 39 (A): -0.653 0.042 ----- -0.380 0.679 -0.188 RESID 40 (T): 1.351 0.033 ----- 0.216 1.032 0.906 RESID 41 (V): -2.964 -0.137 ----- 0.531 -0.540 0.293 RESID 42 (S): -1.828 0.029 ----- -0.794 -1.115 -0.159 RESID 43 (C): -9.262 0.142 ----- -6.245 5.453 0.238 RESID 44 (G): -5.307 ----- ----- 1.525 ----- 0.081 RESID 45 (L): 3.946 1.341 ----- -3.012 2.727 0.138 RESID 46 (S): -3.097 -0.242 ----- -0.340 0.065 0.599 RESID 47 (L): 0.646 -0.797 ----- 0.025 -2.326 0.343 RESID 48 (N): 0.305 -0.427 ----- -0.883 1.387 0.226 RESID 49 (P): ----- -0.144 ----- 0.036 -0.212 ----- RESID 50 (S): -0.891 0.227 ----- -0.376 -0.266 -0.633 RESID 51 (Q): 1.074 0.193 ----- 0.293 0.641 0.753 RESID 52 (S): -2.513 -0.162 ----- -0.896 0.617 -0.557 RESID 53 (F): -2.970 -0.434 ----- 1.462 0.459 -0.499 RESID 54 (I): 0.291 -0.043 ----- -0.360 -0.479 0.307 RESID 55 (N): -5.401 -0.135 ----- -0.583 -0.830 -0.416 RESID 56 (G): 6.464 ----- ----- 0.481 ----- 0.497 RESID 57 (E): -1.961 0.192 ----- -2.410 -0.248 -0.420 RESID 58 (S): -2.962 -1.325 ----- -0.287 -0.811 -0.639 RESID 59 (L): -1.200 -0.004 ----- -0.721 1.187 -0.741 RESID 60 (A): 2.015 0.030 ----- -0.527 0.869 0.494 RESID 61 (S): -0.364 0.194 ----- -1.095 -0.535 0.187 RESID 62 (G): 2.831 ----- ----- -0.118 ----- -0.383 RESID 63 (G): -0.374 ----- ----- -1.241 ----- 0.091 RESID 64 (R): 1.361 0.289 ----- -0.453 -0.690 0.580 DATA CS_STAT_INFO N RMS: 3.048 ppm Count: 61 Average Difference: 0.245 +/- 3.063 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 71 Average Difference: 0.060 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.532 ppm Count: 63 Average Difference: 0.542 +/- 1.445 ppm DATA CS_STAT_INFO CB RMS: 2.463 ppm Count: 55 Average Difference: -0.127 +/- 2.483 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 61 Average Difference: 0.031 +/- 0.415 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.710 119.710 118.160 1.550 RESID 2 (C): HA 4.995 4.995 4.813 0.182 RESID 2 (C): CA 53.145 53.145 58.063 -4.918 RESID 2 (C): CB 39.052 39.052 31.564 7.488 RESID 2 (C): H 8.795 8.795 8.777 0.018 RESID 3 (T): N 125.371 125.371 117.520 7.851 RESID 3 (T): HA 4.414 4.414 4.802 -0.388 RESID 3 (T): CA 64.657 64.657 61.656 3.001 RESID 3 (T): CB 67.799 67.799 71.084 -3.285 RESID 3 (T): H 8.661 8.661 8.274 0.387 RESID 4 (A): N 134.190 134.190 128.098 6.092 RESID 4 (A): HA 4.696 4.696 4.673 0.023 RESID 4 (A): CA 49.089 49.089 50.260 -1.171 RESID 4 (A): CB 22.500 22.500 21.598 0.902 RESID 4 (A): H 9.399 9.399 8.902 0.497 RESID 5 (N): N 118.868 118.868 121.702 -2.834 RESID 5 (N): HA 5.501 5.501 5.426 0.075 RESID 5 (N): CA 50.594 50.594 51.953 -1.359 RESID 5 (N): CB 40.703 40.703 41.069 -0.366 RESID 5 (N): H 8.835 8.835 8.761 0.074 RESID 6 (I): N 121.385 121.385 124.739 -3.354 RESID 6 (I): HA 5.030 5.030 4.827 0.203 RESID 6 (I): CA 56.452 56.452 59.522 -3.070 RESID 6 (I): CB 35.576 35.576 38.135 -2.559 RESID 6 (I): H 8.916 8.916 9.006 -0.090 RESID 7 (L): N 127.946 127.946 127.238 0.708 RESID 7 (L): HA 5.171 5.171 5.130 0.041 RESID 7 (L): CA 52.431 52.431 53.119 -0.688 RESID 7 (L): CB 43.684 43.684 44.280 -0.596 RESID 7 (L): H 9.021 9.021 8.835 0.186 RESID 8 (N): N 115.019 115.019 117.676 -2.657 RESID 8 (N): HA 4.761 4.761 4.961 -0.200 RESID 8 (N): CA 50.116 50.116 51.124 -1.008 RESID 8 (N): CB 39.010 39.010 39.292 -0.282 RESID 8 (N): H 8.420 8.420 8.374 0.046 RESID 9 (I): N 119.750 119.750 119.414 0.336 RESID 9 (I): HA 3.968 3.968 4.036 -0.068 RESID 9 (I): CA 63.440 63.440 63.126 0.314 RESID 9 (I): CB 38.455 38.455 38.283 0.172 RESID 9 (I): H 8.603 8.603 8.619 -0.016 RESID 10 (N): N 117.730 117.730 116.475 1.255 RESID 10 (N): HA 4.857 4.857 4.687 0.170 RESID 10 (N): CA 52.584 52.584 53.159 -0.575 RESID 10 (N): CB 38.816 38.816 38.835 -0.019 RESID 10 (N): H 7.239 7.239 7.781 -0.542 RESID 11 (E): N 111.489 111.489 115.271 -3.782 RESID 11 (E): HA 3.492 3.492 3.919 -0.427 RESID 11 (E): CA 58.131 58.131 57.481 0.650 RESID 11 (E): CB 25.794 25.794 27.337 -1.543 RESID 11 (E): H 8.203 8.203 8.339 -0.136 RESID 12 (V): N 120.210 120.210 120.149 0.061 RESID 12 (V): HA 3.951 3.951 4.239 -0.288 RESID 12 (V): CA 61.069 61.069 59.914 1.155 RESID 12 (V): CB 32.697 32.697 32.239 0.458 RESID 12 (V): H 7.541 7.541 8.707 -1.166 RESID 13 (V): N 125.991 125.991 129.747 -3.756 RESID 13 (V): HA 3.987 3.987 4.022 -0.035 RESID 13 (V): CA 63.862 63.862 64.116 -0.254 RESID 13 (V): CB 30.944 30.944 30.763 0.181 RESID 13 (V): H 8.488 8.488 8.779 -0.291 RESID 14 (I): N 121.875 121.875 123.358 -1.483 RESID 14 (I): HA 4.553 4.553 4.611 -0.058 RESID 14 (I): CA 61.021 61.021 60.983 0.038 RESID 14 (I): CB 39.529 39.529 38.737 0.792 RESID 14 (I): H 9.172 9.172 9.027 0.145 RESID 15 (A): N 123.505 123.505 122.603 0.902 RESID 15 (A): HA 4.578 4.578 4.839 -0.261 RESID 15 (A): CA 52.317 52.317 51.651 0.666 RESID 15 (A): CB 22.578 22.578 22.033 0.545 RESID 15 (A): H 7.921 7.921 7.978 -0.057 RESID 16 (T): N 114.399 114.399 113.379 1.020 RESID 16 (T): HA 5.662 5.662 5.460 0.202 RESID 16 (T): CA 59.540 59.540 60.581 -1.041 RESID 16 (T): CB 70.587 70.587 71.415 -0.828 RESID 16 (T): H 8.542 8.542 8.465 0.077 RESID 17 (G): N 111.198 111.198 111.350 -0.152 RESID 17 (G): CA 44.935 44.935 43.214 1.721 RESID 17 (G): H 8.652 8.652 8.416 0.236 RESID 18 (C): N 121.320 121.320 120.127 1.193 RESID 18 (C): HA 4.900 4.900 4.767 0.133 RESID 18 (C): CA 53.478 53.478 58.124 -4.646 RESID 18 (C): CB 38.950 38.950 26.642 12.308 RESID 18 (C): H 8.614 8.614 8.605 0.009 RESID 19 (V): N 131.277 131.277 129.889 1.388 RESID 19 (V): HA 3.933 3.933 4.567 -0.634 RESID 19 (V): CA 59.593 59.593 59.300 0.293 RESID 19 (V): CB 33.295 33.295 33.765 -0.470 RESID 19 (V): H 9.171 9.171 8.930 0.241 RESID 20 (P): HA 3.986 3.986 4.438 -0.452 RESID 20 (P): CA 62.240 62.240 62.061 0.179 RESID 20 (P): CB 31.967 31.967 32.327 -0.360 RESID 21 (A): N 127.536 127.536 125.118 2.418 RESID 21 (A): HA 3.858 3.858 4.049 -0.191 RESID 21 (A): CA 53.423 53.423 53.220 0.203 RESID 21 (A): CB 17.541 17.541 18.570 -1.029 RESID 21 (A): H 8.236 8.236 8.446 -0.210 RESID 22 (G): N 114.694 114.694 112.411 2.283 RESID 22 (G): CA 45.765 45.765 45.316 0.449 RESID 22 (G): H 7.193 7.193 8.017 -0.824 RESID 23 (G): N 110.578 110.578 107.796 2.782 RESID 23 (G): CA 44.078 44.078 43.550 0.528 RESID 23 (G): H 8.221 8.221 8.217 0.004 RESID 24 (N): N 115.603 115.603 116.110 -0.507 RESID 24 (N): HA 5.548 5.548 4.963 0.585 RESID 24 (N): CA 51.341 51.341 52.510 -1.169 RESID 24 (N): CB 42.173 42.173 41.629 0.544 RESID 24 (N): H 8.301 8.301 8.390 -0.089 RESID 25 (L): N 119.164 119.164 121.742 -2.578 RESID 25 (L): HA 4.421 4.421 4.764 -0.343 RESID 25 (L): CA 54.643 54.643 54.381 0.262 RESID 25 (L): CB 49.271 49.271 46.266 3.005 RESID 25 (L): H 8.899 8.899 9.158 -0.259 RESID 26 (I): N 126.281 126.281 123.040 3.241 RESID 26 (I): HA 4.608 4.608 4.194 0.414 RESID 26 (I): CA 60.721 60.721 61.524 -0.803 RESID 26 (I): CB 37.463 37.463 38.646 -1.183 RESID 26 (I): H 8.268 8.268 8.340 -0.072 RESID 27 (I): N 129.850 129.850 129.401 0.449 RESID 27 (I): HA 4.143 4.143 4.312 -0.169 RESID 27 (I): CA 60.421 60.421 60.269 0.152 RESID 27 (I): CB 39.969 39.969 39.874 0.095 RESID 27 (I): H 9.225 9.225 9.054 0.171 RESID 28 (R): N 128.111 128.111 128.850 -0.739 RESID 28 (R): HA 4.029 4.029 4.484 -0.455 RESID 28 (R): CA 56.030 56.030 54.813 1.217 RESID 28 (R): CB 30.085 30.085 30.654 -0.569 RESID 28 (R): H 8.598 8.598 8.749 -0.151 RESID 29 (V): N 125.854 125.854 126.600 -0.746 RESID 29 (V): HA 3.812 3.812 4.302 -0.490 RESID 29 (V): CA 60.972 60.972 61.722 -0.750 RESID 29 (V): CB 30.479 30.479 32.399 -1.920 RESID 29 (V): H 8.227 8.227 8.327 -0.100 RESID 30 (G): N 112.077 112.077 118.536 -6.459 RESID 30 (G): CA 45.457 45.457 45.973 -0.516 RESID 30 (G): H 8.228 8.228 8.439 -0.211 RESID 31 (S): N 116.389 116.389 118.336 -1.947 RESID 31 (S): HA 4.412 4.412 4.630 -0.218 RESID 31 (S): CA 57.774 57.774 58.031 -0.257 RESID 31 (S): CB 63.531 63.531 64.147 -0.616 RESID 31 (S): H 8.846 8.846 8.440 0.406 RESID 32 (D): N 117.859 117.859 122.034 -4.175 RESID 32 (D): HA 4.710 4.710 4.711 -0.001 RESID 32 (D): CA 54.633 54.633 55.237 -0.604 RESID 32 (D): CB 43.282 43.282 41.891 1.391 RESID 32 (D): H 8.170 8.170 7.923 0.247 RESID 33 (H): N 112.292 112.292 115.225 -2.933 RESID 33 (H): HA 4.873 4.873 4.786 0.087 RESID 33 (H): CA 55.121 55.121 54.052 1.069 RESID 33 (H): CB 29.058 29.058 30.032 -0.974 RESID 33 (H): H 7.414 7.414 7.706 -0.292 RESID 34 (S): N 113.513 113.513 114.356 -0.843 RESID 34 (S): HA 4.833 4.833 4.852 -0.019 RESID 34 (S): CA 56.411 56.411 57.540 -1.129 RESID 34 (S): CB 66.064 66.064 66.262 -0.198 RESID 34 (S): H 8.231 8.231 8.032 0.199 RESID 35 (Y): N 117.665 117.665 119.699 -2.034 RESID 35 (Y): HA 5.053 5.053 4.935 0.118 RESID 35 (Y): CA 54.855 54.855 56.889 -2.034 RESID 35 (Y): CB 43.014 43.014 42.234 0.779 RESID 35 (Y): H 8.550 8.550 9.138 -0.588 RESID 36 (L): N 125.141 125.141 125.718 -0.577 RESID 36 (L): HA 4.695 4.695 4.506 0.189 RESID 36 (L): CA 54.334 54.334 54.863 -0.529 RESID 36 (L): CB 41.134 41.134 42.643 -1.509 RESID 36 (L): H 8.727 8.727 8.970 -0.243 RESID 37 (I): N 128.082 128.082 127.290 0.792 RESID 37 (I): HA 4.607 4.607 5.207 -0.600 RESID 37 (I): CA 57.248 57.248 58.481 -1.233 RESID 37 (I): CB 36.877 36.877 40.032 -3.155 RESID 37 (I): H 8.784 8.784 8.993 -0.209 RESID 38 (R): N 123.179 123.179 122.965 0.214 RESID 38 (R): HA 4.899 4.899 4.809 0.090 RESID 38 (R): CA 53.903 53.903 54.135 -0.232 RESID 38 (R): CB 30.846 30.846 34.343 -3.497 RESID 38 (R): H 8.969 8.969 8.987 -0.018 RESID 39 (A): N 121.356 121.356 122.164 -0.808 RESID 39 (A): HA 5.484 5.484 5.446 0.038 RESID 39 (A): CA 49.469 49.469 49.990 -0.521 RESID 39 (A): CB 23.163 23.163 22.452 0.711 RESID 39 (A): H 8.351 8.351 8.548 -0.197 RESID 40 (T): N 112.928 112.928 112.642 0.286 RESID 40 (T): HA 4.579 4.579 4.650 -0.071 RESID 40 (T): CA 60.520 60.520 59.797 0.723 RESID 40 (T): CB 71.257 71.257 70.536 0.721 RESID 40 (T): H 8.937 8.937 8.079 0.858 RESID 41 (V): N 116.259 116.259 119.053 -2.794 RESID 41 (V): HA 3.725 3.725 3.898 -0.173 RESID 41 (V): CA 65.196 65.196 64.656 0.540 RESID 41 (V): CB 31.015 31.015 31.205 -0.190 RESID 41 (V): H 8.803 8.803 8.472 0.331 RESID 42 (S): N 112.207 112.207 113.712 -1.505 RESID 42 (S): HA 4.574 4.574 4.545 0.029 RESID 42 (S): CA 56.921 56.921 58.290 -1.369 RESID 42 (S): CB 62.406 62.406 63.707 -1.301 RESID 42 (S): H 7.437 7.437 7.612 -0.175 RESID 43 (C): N 111.198 111.198 119.873 -8.675 RESID 43 (C): HA 4.306 4.306 4.145 0.161 RESID 43 (C): CA 53.508 53.508 59.534 -6.026 RESID 43 (C): CB 31.318 31.318 25.419 5.899 RESID 43 (C): H 7.992 7.992 7.730 0.262 RESID 44 (G): N 107.572 107.572 112.807 -5.235 RESID 44 (G): CA 45.624 45.624 44.158 1.466 RESID 44 (G): H 8.260 8.260 7.977 0.283 RESID 45 (L): N 128.666 128.666 125.556 3.110 RESID 45 (L): HA 5.513 5.513 4.440 1.073 RESID 45 (L): CA 53.520 53.520 56.277 -2.757 RESID 45 (L): CB 44.660 44.660 42.644 2.016 RESID 45 (L): H 8.872 8.872 8.718 0.154 RESID 46 (S): N 112.566 112.566 117.255 -4.689 RESID 46 (S): HA 4.450 4.450 4.648 -0.198 RESID 46 (S): CA 57.131 57.131 57.650 -0.519 RESID 46 (S): CB 65.678 65.678 65.584 0.094 RESID 46 (S): H 8.842 8.842 8.318 0.524 RESID 47 (L): N 122.920 122.920 123.496 -0.576 RESID 47 (L): HA 4.371 4.371 4.938 -0.567 RESID 47 (L): CA 53.414 53.414 53.804 -0.390 RESID 47 (L): CB 42.524 42.524 43.714 -1.190 RESID 47 (L): H 8.725 8.725 8.366 0.359 RESID 48 (N): N 124.391 124.391 125.060 -0.669 RESID 48 (N): HA 4.329 4.329 4.744 -0.415 RESID 48 (N): CA 51.800 51.800 53.402 -1.602 RESID 48 (N): CB 40.404 40.404 38.626 1.778 RESID 48 (N): H 8.244 8.244 8.095 0.150 RESID 49 (P): HA 4.400 4.400 4.466 -0.066 RESID 49 (P): CA 64.435 64.435 64.841 -0.407 RESID 49 (P): CB 31.733 31.733 32.066 -0.333 RESID 50 (S): N 111.068 111.068 111.864 -0.796 RESID 50 (S): HA 4.650 4.650 4.311 0.339 RESID 50 (S): CA 58.921 58.921 59.791 -0.870 RESID 50 (S): CB 63.136 63.136 63.407 -0.271 RESID 50 (S): H 7.503 7.503 8.268 -0.765 RESID 51 (Q): N 120.950 120.950 118.497 2.453 RESID 51 (Q): HA 4.675 4.675 4.529 0.146 RESID 51 (Q): CA 55.021 55.021 54.424 0.597 RESID 51 (Q): CB 33.062 33.062 31.874 1.188 RESID 51 (Q): H 8.227 8.227 7.267 0.960 RESID 52 (S): N 111.494 111.494 113.977 -2.483 RESID 52 (S): HA 4.491 4.491 4.617 -0.126 RESID 52 (S): CA 56.428 56.428 57.490 -1.062 RESID 52 (S): CB 65.576 65.576 65.046 0.530 RESID 52 (S): H 7.640 7.640 8.139 -0.499 RESID 53 (F): N 120.440 120.440 123.042 -2.602 RESID 53 (F): HA 4.406 4.406 4.234 0.172 RESID 53 (F): CA 60.287 60.287 59.442 0.845 RESID 53 (F): CB 39.905 39.905 39.014 0.890 RESID 53 (F): H 8.275 8.275 8.283 -0.008 RESID 54 (I): N 117.110 117.110 118.060 -0.950 RESID 54 (I): HA 4.639 4.639 4.580 0.059 RESID 54 (I): CA 59.721 59.721 60.285 -0.564 RESID 54 (I): CB 41.361 41.361 41.650 -0.289 RESID 54 (I): H 8.445 8.445 7.823 0.622 RESID 55 (N): N 113.121 113.121 118.072 -4.951 RESID 55 (N): HA 4.289 4.289 4.446 -0.157 RESID 55 (N): CA 54.121 54.121 54.714 -0.593 RESID 55 (N): CB 37.095 37.095 37.969 -0.874 RESID 55 (N): H 8.889 8.889 9.268 -0.379 RESID 56 (G): N 107.932 107.932 101.484 6.448 RESID 56 (G): CA 45.800 45.800 45.326 0.474 RESID 56 (G): H 8.893 8.893 8.385 0.508 RESID 57 (E): N 119.260 119.260 121.554 -2.294 RESID 57 (E): HA 4.560 4.560 4.561 -0.001 RESID 57 (E): CA 55.671 55.671 57.857 -2.186 RESID 57 (E): CB 30.016 30.016 30.294 -0.278 RESID 57 (E): H 7.594 7.594 8.004 -0.410 RESID 58 (S): N 109.893 109.893 112.740 -2.847 RESID 58 (S): HA 2.958 2.958 4.195 -1.237 RESID 58 (S): CA 56.966 56.966 57.269 -0.303 RESID 58 (S): CB 64.747 64.747 65.496 -0.749 RESID 58 (S): H 8.219 8.219 8.823 -0.604 RESID 59 (L): N 120.210 120.210 121.295 -1.085 RESID 59 (L): HA 5.089 5.089 5.082 0.007 RESID 59 (L): CA 52.828 52.828 53.430 -0.602 RESID 59 (L): CB 46.525 46.525 45.511 1.014 RESID 59 (L): H 7.628 7.628 8.238 -0.610 RESID 60 (A): N 127.751 127.751 125.520 2.231 RESID 60 (A): HA 4.671 4.671 4.583 0.088 RESID 60 (A): CA 50.721 50.721 51.221 -0.500 RESID 60 (A): CB 23.163 23.163 22.126 1.037 RESID 60 (A): H 9.310 9.310 8.690 0.620 RESID 61 (S): N 114.104 114.104 115.906 -1.802 RESID 61 (S): HA 4.618 4.618 4.321 0.297 RESID 61 (S): CA 58.021 58.021 58.970 -0.949 RESID 61 (S): CB 63.134 63.134 63.555 -0.421 RESID 61 (S): H 8.644 8.644 8.544 0.100 RESID 62 (G): N 112.403 112.403 111.557 0.846 RESID 62 (G): CA 44.473 44.473 44.832 -0.359 RESID 62 (G): H 8.094 8.094 8.281 -0.187 RESID 63 (G): N 108.718 108.718 107.916 0.802 RESID 63 (G): CA 43.971 43.971 44.209 -0.238 RESID 63 (G): H 7.960 7.960 7.593 0.367 RESID 64 (R): N 122.466 122.466 120.012 2.454 RESID 64 (R): HA 5.018 5.018 4.252 0.766 RESID 64 (R): CA 54.717 54.717 56.661 -1.944 RESID 64 (R): CB 31.111 31.111 29.881 1.230 RESID 64 (R): H 8.687 8.687 8.302 0.385 N HA C CA CB H RESID 3 (T): 7.851 -0.388 ----- 3.001 -3.285 0.387 RESID 4 (A): 6.092 0.023 ----- -1.171 0.902 0.497 RESID 5 (N): -2.834 0.075 ----- -1.359 -0.366 0.074 RESID 6 (I): -3.354 0.203 ----- -3.070 -2.559 -0.090 RESID 7 (L): 0.708 0.041 ----- -0.688 -0.596 0.186 RESID 8 (N): -2.657 -0.200 ----- -1.008 -0.282 0.046 RESID 9 (I): 0.336 -0.068 ----- 0.314 0.172 -0.016 RESID 10 (N): 1.255 0.170 ----- -0.575 -0.019 -0.542 RESID 11 (E): -3.782 -0.427 ----- 0.650 -1.543 -0.136 RESID 12 (V): 0.061 -0.288 ----- 1.155 0.458 -1.166 RESID 13 (V): -3.756 -0.035 ----- -0.254 0.181 -0.291 RESID 14 (I): -1.483 -0.058 ----- 0.038 0.792 0.145 RESID 15 (A): 0.902 -0.261 ----- 0.666 0.545 -0.057 RESID 16 (T): 1.020 0.202 ----- -1.041 -0.828 0.077 RESID 17 (G): -0.152 ----- ----- 1.721 ----- 0.236 RESID 18 (C): 1.193 0.133 ----- -4.646 12.308 0.009 RESID 19 (V): 1.388 -0.634 ----- 0.293 -0.470 0.241 RESID 20 (P): ----- -0.452 ----- 0.179 -0.360 ----- RESID 21 (A): 2.418 -0.191 ----- 0.203 -1.029 -0.210 RESID 22 (G): 2.283 ----- ----- 0.449 ----- -0.824 RESID 23 (G): 2.782 ----- ----- 0.528 ----- 0.004 RESID 24 (N): -0.507 0.585 ----- -1.169 0.544 -0.089 RESID 25 (L): -2.578 -0.343 ----- 0.262 3.005 -0.259 RESID 26 (I): 3.241 0.414 ----- -0.803 -1.183 -0.072 RESID 27 (I): 0.449 -0.169 ----- 0.152 0.095 0.171 RESID 28 (R): -0.739 -0.455 ----- 1.217 -0.569 -0.151 RESID 29 (V): -0.746 -0.490 ----- -0.750 -1.920 -0.100 RESID 30 (G): -6.459 ----- ----- -0.516 ----- -0.211 RESID 31 (S): -1.947 -0.218 ----- -0.257 -0.616 0.406 RESID 32 (D): -4.175 -0.001 ----- -0.604 1.391 0.247 RESID 33 (H): -2.933 0.087 ----- 1.069 -0.974 -0.292 RESID 34 (S): -0.843 -0.019 ----- -1.129 -0.198 0.199 RESID 35 (Y): -2.034 0.118 ----- -2.034 0.779 -0.588 RESID 36 (L): -0.577 0.189 ----- -0.529 -1.509 -0.243 RESID 37 (I): 0.792 -0.600 ----- -1.233 -3.155 -0.209 RESID 38 (R): 0.214 0.090 ----- -0.232 -3.497 -0.018 RESID 39 (A): -0.808 0.038 ----- -0.521 0.711 -0.197 RESID 40 (T): 0.286 -0.071 ----- 0.723 0.721 0.858 RESID 41 (V): -2.794 -0.173 ----- 0.540 -0.190 0.331 RESID 42 (S): -1.505 0.029 ----- -1.369 -1.301 -0.175 RESID 43 (C): -8.675 0.161 ----- -6.026 5.899 0.262 RESID 44 (G): -5.235 ----- ----- 1.466 ----- 0.283 RESID 45 (L): 3.110 1.073 ----- -2.757 2.016 0.154 RESID 46 (S): -4.689 -0.198 ----- -0.519 0.094 0.524 RESID 47 (L): -0.576 -0.567 ----- -0.390 -1.190 0.359 RESID 48 (N): -0.669 -0.415 ----- -1.602 1.778 0.150 RESID 49 (P): ----- -0.066 ----- -0.407 -0.333 ----- RESID 50 (S): -0.796 0.339 ----- -0.870 -0.271 -0.765 RESID 51 (Q): 2.453 0.146 ----- 0.597 1.188 0.960 RESID 52 (S): -2.483 -0.126 ----- -1.062 0.530 -0.499 RESID 53 (F): -2.602 0.172 ----- 0.845 0.890 -0.008 RESID 54 (I): -0.950 0.059 ----- -0.564 -0.289 0.622 RESID 55 (N): -4.951 -0.157 ----- -0.593 -0.874 -0.379 RESID 56 (G): 6.448 ----- ----- 0.474 ----- 0.508 RESID 57 (E): -2.294 -0.001 ----- -2.186 -0.278 -0.410 RESID 58 (S): -2.847 -1.237 ----- -0.303 -0.749 -0.604 RESID 59 (L): -1.085 0.007 ----- -0.602 1.014 -0.610 RESID 60 (A): 2.231 0.088 ----- -0.500 1.037 0.620 RESID 61 (S): -1.802 0.297 ----- -0.949 -0.421 0.100 RESID 62 (G): 0.846 ----- ----- -0.359 ----- -0.187 RESID 63 (G): 0.802 ----- ----- -0.238 ----- 0.367 RESID 64 (R): 2.454 0.766 ----- -1.944 1.230 0.385 DATA CS_STAT_INFO N RMS: 2.984 ppm Count: 61 Average Difference: 0.543 +/- 2.958 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 71 Average Difference: 0.048 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.573 ppm Count: 63 Average Difference: 0.559 +/- 1.482 ppm DATA CS_STAT_INFO CB RMS: 2.447 ppm Count: 55 Average Difference: -0.271 +/- 2.454 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 61 Average Difference: -0.000 +/- 0.403 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.710 119.710 122.276 -2.566 RESID 2 (C): HA 4.995 4.995 4.807 0.188 RESID 2 (C): CA 53.145 53.145 58.683 -5.538 RESID 2 (C): CB 39.052 39.052 28.499 10.553 RESID 2 (C): H 8.795 8.795 8.978 -0.183 RESID 3 (T): N 125.371 125.371 123.936 1.435 RESID 3 (T): HA 4.414 4.414 4.561 -0.147 RESID 3 (T): CA 64.657 64.657 63.093 1.563 RESID 3 (T): CB 67.799 67.799 69.856 -2.057 RESID 3 (T): H 8.661 8.661 8.767 -0.106 RESID 4 (A): N 134.190 134.190 128.965 5.225 RESID 4 (A): HA 4.696 4.696 4.975 -0.279 RESID 4 (A): CA 49.089 49.089 50.075 -0.986 RESID 4 (A): CB 22.500 22.500 22.117 0.383 RESID 4 (A): H 9.399 9.399 8.974 0.425 RESID 5 (N): N 118.868 118.868 121.524 -2.656 RESID 5 (N): HA 5.501 5.501 5.493 0.008 RESID 5 (N): CA 50.594 50.594 51.826 -1.232 RESID 5 (N): CB 40.703 40.703 41.745 -1.042 RESID 5 (N): H 8.835 8.835 9.005 -0.170 RESID 6 (I): N 121.385 121.385 123.626 -2.241 RESID 6 (I): HA 5.030 5.030 4.904 0.126 RESID 6 (I): CA 56.452 56.452 59.251 -2.799 RESID 6 (I): CB 35.576 35.576 38.822 -3.246 RESID 6 (I): H 8.916 8.916 8.915 0.001 RESID 7 (L): N 127.946 127.946 126.061 1.885 RESID 7 (L): HA 5.171 5.171 5.199 -0.028 RESID 7 (L): CA 52.431 52.431 53.109 -0.678 RESID 7 (L): CB 43.684 43.684 44.623 -0.939 RESID 7 (L): H 9.021 9.021 8.845 0.176 RESID 8 (N): N 115.019 115.019 117.687 -2.668 RESID 8 (N): HA 4.761 4.761 4.926 -0.165 RESID 8 (N): CA 50.116 50.116 51.046 -0.930 RESID 8 (N): CB 39.010 39.010 39.248 -0.238 RESID 8 (N): H 8.420 8.420 8.324 0.096 RESID 9 (I): N 119.750 119.750 119.384 0.366 RESID 9 (I): HA 3.968 3.968 4.038 -0.070 RESID 9 (I): CA 63.440 63.440 63.118 0.322 RESID 9 (I): CB 38.455 38.455 38.268 0.187 RESID 9 (I): H 8.603 8.603 8.518 0.085 RESID 10 (N): N 117.730 117.730 116.464 1.266 RESID 10 (N): HA 4.857 4.857 4.674 0.183 RESID 10 (N): CA 52.584 52.584 53.138 -0.554 RESID 10 (N): CB 38.816 38.816 38.779 0.037 RESID 10 (N): H 7.239 7.239 7.749 -0.510 RESID 11 (E): N 111.489 111.489 114.938 -3.449 RESID 11 (E): HA 3.492 3.492 3.822 -0.330 RESID 11 (E): CA 58.131 58.131 57.607 0.524 RESID 11 (E): CB 25.794 25.794 27.076 -1.282 RESID 11 (E): H 8.203 8.203 8.274 -0.071 RESID 12 (V): N 120.210 120.210 119.957 0.253 RESID 12 (V): HA 3.951 3.951 4.169 -0.218 RESID 12 (V): CA 61.069 61.069 61.679 -0.610 RESID 12 (V): CB 32.697 32.697 32.737 -0.040 RESID 12 (V): H 7.541 7.541 8.600 -1.059 RESID 13 (V): N 125.991 125.991 129.575 -3.584 RESID 13 (V): HA 3.987 3.987 3.975 0.012 RESID 13 (V): CA 63.862 63.862 64.463 -0.601 RESID 13 (V): CB 30.944 30.944 31.275 -0.331 RESID 13 (V): H 8.488 8.488 8.676 -0.188 RESID 14 (I): N 121.875 121.875 123.674 -1.799 RESID 14 (I): HA 4.553 4.553 4.585 -0.032 RESID 14 (I): CA 61.021 61.021 60.918 0.103 RESID 14 (I): CB 39.529 39.529 38.697 0.832 RESID 14 (I): H 9.172 9.172 9.036 0.136 RESID 15 (A): N 123.505 123.505 123.044 0.461 RESID 15 (A): HA 4.578 4.578 4.860 -0.282 RESID 15 (A): CA 52.317 52.317 51.547 0.770 RESID 15 (A): CB 22.578 22.578 22.084 0.494 RESID 15 (A): H 7.921 7.921 8.008 -0.087 RESID 16 (T): N 114.399 114.399 113.165 1.234 RESID 16 (T): HA 5.662 5.662 5.330 0.332 RESID 16 (T): CA 59.540 59.540 60.828 -1.288 RESID 16 (T): CB 70.587 70.587 71.267 -0.680 RESID 16 (T): H 8.542 8.542 8.461 0.081 RESID 17 (G): N 111.198 111.198 112.273 -1.075 RESID 17 (G): CA 44.935 44.935 43.685 1.250 RESID 17 (G): H 8.652 8.652 9.057 -0.405 RESID 18 (C): N 121.320 121.320 117.543 3.777 RESID 18 (C): HA 4.900 4.900 4.825 0.075 RESID 18 (C): CA 53.478 53.478 55.964 -2.486 RESID 18 (C): CB 38.950 38.950 27.639 11.311 RESID 18 (C): H 8.614 8.614 8.506 0.108 RESID 19 (V): N 131.277 131.277 125.644 5.633 RESID 19 (V): HA 3.933 3.933 4.604 -0.671 RESID 19 (V): CA 59.593 59.593 59.146 0.447 RESID 19 (V): CB 33.295 33.295 33.741 -0.446 RESID 19 (V): H 9.171 9.171 9.081 0.090 RESID 20 (P): HA 3.986 3.986 4.498 -0.512 RESID 20 (P): CA 62.240 62.240 62.152 0.088 RESID 20 (P): CB 31.967 31.967 32.367 -0.400 RESID 21 (A): N 127.536 127.536 124.026 3.510 RESID 21 (A): HA 3.858 3.858 4.021 -0.163 RESID 21 (A): CA 53.423 53.423 53.361 0.062 RESID 21 (A): CB 17.541 17.541 18.461 -0.920 RESID 21 (A): H 8.236 8.236 8.197 0.039 RESID 22 (G): N 114.694 114.694 111.880 2.814 RESID 22 (G): CA 45.765 45.765 45.350 0.415 RESID 22 (G): H 7.193 7.193 8.021 -0.828 RESID 23 (G): N 110.578 110.578 108.504 2.074 RESID 23 (G): CA 44.078 44.078 43.636 0.442 RESID 23 (G): H 8.221 8.221 8.174 0.047 RESID 24 (N): N 115.603 115.603 115.962 -0.359 RESID 24 (N): HA 5.548 5.548 5.132 0.416 RESID 24 (N): CA 51.341 51.341 52.178 -0.837 RESID 24 (N): CB 42.173 42.173 42.073 0.100 RESID 24 (N): H 8.301 8.301 8.414 -0.113 RESID 25 (L): N 119.164 119.164 121.544 -2.380 RESID 25 (L): HA 4.421 4.421 4.837 -0.416 RESID 25 (L): CA 54.643 54.643 54.369 0.274 RESID 25 (L): CB 49.271 49.271 46.093 3.178 RESID 25 (L): H 8.899 8.899 8.848 0.051 RESID 26 (I): N 126.281 126.281 122.436 3.845 RESID 26 (I): HA 4.608 4.608 4.166 0.442 RESID 26 (I): CA 60.721 60.721 61.079 -0.358 RESID 26 (I): CB 37.463 37.463 38.550 -1.087 RESID 26 (I): H 8.268 8.268 8.290 -0.022 RESID 27 (I): N 129.850 129.850 128.801 1.049 RESID 27 (I): HA 4.143 4.143 4.340 -0.197 RESID 27 (I): CA 60.421 60.421 59.956 0.465 RESID 27 (I): CB 39.969 39.969 40.421 -0.452 RESID 27 (I): H 9.225 9.225 8.795 0.430 RESID 28 (R): N 128.111 128.111 128.801 -0.690 RESID 28 (R): HA 4.029 4.029 4.562 -0.533 RESID 28 (R): CA 56.030 56.030 55.396 0.634 RESID 28 (R): CB 30.085 30.085 29.496 0.589 RESID 28 (R): H 8.598 8.598 8.714 -0.116 RESID 29 (V): N 125.854 125.854 125.640 0.214 RESID 29 (V): HA 3.812 3.812 4.334 -0.522 RESID 29 (V): CA 60.972 60.972 60.006 0.966 RESID 29 (V): CB 30.479 30.479 34.265 -3.786 RESID 29 (V): H 8.227 8.227 8.142 0.085 RESID 30 (G): N 112.077 112.077 116.973 -4.896 RESID 30 (G): CA 45.457 45.457 46.475 -1.018 RESID 30 (G): H 8.228 8.228 9.022 -0.794 RESID 31 (S): N 116.389 116.389 117.949 -1.560 RESID 31 (S): HA 4.412 4.412 4.739 -0.327 RESID 31 (S): CA 57.774 57.774 58.581 -0.807 RESID 31 (S): CB 63.531 63.531 64.763 -1.232 RESID 31 (S): H 8.846 8.846 8.383 0.463 RESID 32 (D): N 117.859 117.859 120.384 -2.525 RESID 32 (D): HA 4.710 4.710 4.625 0.085 RESID 32 (D): CA 54.633 54.633 55.419 -0.785 RESID 32 (D): CB 43.282 43.282 42.174 1.108 RESID 32 (D): H 8.170 8.170 7.952 0.218 RESID 33 (H): N 112.292 112.292 119.706 -7.414 RESID 33 (H): HA 4.873 4.873 4.594 0.279 RESID 33 (H): CA 55.121 55.121 56.540 -1.419 RESID 33 (H): CB 29.058 29.058 30.904 -1.846 RESID 33 (H): H 7.414 7.414 8.220 -0.806 RESID 34 (S): N 113.513 113.513 114.625 -1.112 RESID 34 (S): HA 4.833 4.833 5.044 -0.211 RESID 34 (S): CA 56.411 56.411 57.641 -1.230 RESID 34 (S): CB 66.064 66.064 66.258 -0.194 RESID 34 (S): H 8.231 8.231 8.170 0.061 RESID 35 (Y): N 117.665 117.665 121.439 -3.774 RESID 35 (Y): HA 5.053 5.053 4.952 0.101 RESID 35 (Y): CA 54.855 54.855 56.895 -2.040 RESID 35 (Y): CB 43.014 43.014 42.108 0.906 RESID 35 (Y): H 8.550 8.550 9.146 -0.596 RESID 36 (L): N 125.141 125.141 126.339 -1.198 RESID 36 (L): HA 4.695 4.695 4.727 -0.032 RESID 36 (L): CA 54.334 54.334 54.782 -0.448 RESID 36 (L): CB 41.134 41.134 42.681 -1.548 RESID 36 (L): H 8.727 8.727 8.883 -0.156 RESID 37 (I): N 128.082 128.082 127.688 0.394 RESID 37 (I): HA 4.607 4.607 5.026 -0.419 RESID 37 (I): CA 57.248 57.248 58.614 -1.366 RESID 37 (I): CB 36.877 36.877 38.029 -1.152 RESID 37 (I): H 8.784 8.784 8.947 -0.163 RESID 38 (R): N 123.179 123.179 125.960 -2.781 RESID 38 (R): HA 4.899 4.899 5.129 -0.230 RESID 38 (R): CA 53.903 53.903 53.702 0.201 RESID 38 (R): CB 30.846 30.846 34.499 -3.653 RESID 38 (R): H 8.969 8.969 8.877 0.092 RESID 39 (A): N 121.356 121.356 122.246 -0.890 RESID 39 (A): HA 5.484 5.484 5.396 0.088 RESID 39 (A): CA 49.469 49.469 49.872 -0.403 RESID 39 (A): CB 23.163 23.163 22.555 0.608 RESID 39 (A): H 8.351 8.351 8.599 -0.248 RESID 40 (T): N 112.928 112.928 111.000 1.928 RESID 40 (T): HA 4.579 4.579 4.582 -0.003 RESID 40 (T): CA 60.520 60.520 60.057 0.463 RESID 40 (T): CB 71.257 71.257 70.362 0.895 RESID 40 (T): H 8.937 8.937 8.094 0.843 RESID 41 (V): N 116.259 116.259 119.466 -3.207 RESID 41 (V): HA 3.725 3.725 3.987 -0.262 RESID 41 (V): CA 65.196 65.196 64.620 0.576 RESID 41 (V): CB 31.015 31.015 31.102 -0.087 RESID 41 (V): H 8.803 8.803 8.552 0.251 RESID 42 (S): N 112.207 112.207 113.564 -1.357 RESID 42 (S): HA 4.574 4.574 4.515 0.059 RESID 42 (S): CA 56.921 56.921 58.122 -1.201 RESID 42 (S): CB 62.406 62.406 63.609 -1.203 RESID 42 (S): H 7.437 7.437 7.776 -0.339 RESID 43 (C): N 111.198 111.198 119.590 -8.392 RESID 43 (C): HA 4.306 4.306 4.231 0.075 RESID 43 (C): CA 53.508 53.508 59.405 -5.897 RESID 43 (C): CB 31.318 31.318 25.187 6.131 RESID 43 (C): H 7.992 7.992 7.786 0.206 RESID 44 (G): N 107.572 107.572 112.486 -4.914 RESID 44 (G): CA 45.624 45.624 44.063 1.561 RESID 44 (G): H 8.260 8.260 8.102 0.158 RESID 45 (L): N 128.666 128.666 125.666 3.000 RESID 45 (L): HA 5.513 5.513 4.189 1.324 RESID 45 (L): CA 53.520 53.520 56.303 -2.784 RESID 45 (L): CB 44.660 44.660 42.154 2.506 RESID 45 (L): H 8.872 8.872 8.636 0.236 RESID 46 (S): N 112.566 112.566 115.617 -3.051 RESID 46 (S): HA 4.450 4.450 4.695 -0.245 RESID 46 (S): CA 57.131 57.131 57.201 -0.070 RESID 46 (S): CB 65.678 65.678 65.647 0.031 RESID 46 (S): H 8.842 8.842 8.085 0.757 RESID 47 (L): N 122.920 122.920 123.203 -0.283 RESID 47 (L): HA 4.371 4.371 4.873 -0.502 RESID 47 (L): CA 53.414 53.414 53.804 -0.390 RESID 47 (L): CB 42.524 42.524 43.960 -1.436 RESID 47 (L): H 8.725 8.725 8.464 0.261 RESID 48 (N): N 124.391 124.391 124.664 -0.273 RESID 48 (N): HA 4.329 4.329 4.724 -0.395 RESID 48 (N): CA 51.800 51.800 53.499 -1.700 RESID 48 (N): CB 40.404 40.404 38.791 1.613 RESID 48 (N): H 8.244 8.244 8.114 0.130 RESID 49 (P): HA 4.400 4.400 4.363 0.037 RESID 49 (P): CA 64.435 64.435 64.914 -0.479 RESID 49 (P): CB 31.733 31.733 32.310 -0.577 RESID 50 (S): N 111.068 111.068 111.984 -0.916 RESID 50 (S): HA 4.650 4.650 4.310 0.340 RESID 50 (S): CA 58.921 58.921 59.373 -0.452 RESID 50 (S): CB 63.136 63.136 63.192 -0.056 RESID 50 (S): H 7.503 7.503 8.362 -0.859 RESID 51 (Q): N 120.950 120.950 118.678 2.272 RESID 51 (Q): HA 4.675 4.675 4.482 0.193 RESID 51 (Q): CA 55.021 55.021 54.466 0.555 RESID 51 (Q): CB 33.062 33.062 32.020 1.042 RESID 51 (Q): H 8.227 8.227 7.209 1.018 RESID 52 (S): N 111.494 111.494 114.321 -2.827 RESID 52 (S): HA 4.491 4.491 4.581 -0.090 RESID 52 (S): CA 56.428 56.428 57.534 -1.106 RESID 52 (S): CB 65.576 65.576 65.145 0.431 RESID 52 (S): H 7.640 7.640 8.366 -0.726 RESID 53 (F): N 120.440 120.440 122.359 -1.919 RESID 53 (F): HA 4.406 4.406 4.419 -0.013 RESID 53 (F): CA 60.287 60.287 59.319 0.968 RESID 53 (F): CB 39.905 39.905 38.945 0.960 RESID 53 (F): H 8.275 8.275 8.348 -0.073 RESID 54 (I): N 117.110 117.110 119.386 -2.276 RESID 54 (I): HA 4.639 4.639 4.644 -0.005 RESID 54 (I): CA 59.721 59.721 60.359 -0.638 RESID 54 (I): CB 41.361 41.361 41.753 -0.392 RESID 54 (I): H 8.445 8.445 7.943 0.502 RESID 55 (N): N 113.121 113.121 116.507 -3.386 RESID 55 (N): HA 4.289 4.289 4.366 -0.077 RESID 55 (N): CA 54.121 54.121 53.805 0.316 RESID 55 (N): CB 37.095 37.095 36.780 0.315 RESID 55 (N): H 8.889 8.889 9.104 -0.215 RESID 56 (G): N 107.932 107.932 101.067 6.865 RESID 56 (G): CA 45.800 45.800 45.193 0.607 RESID 56 (G): H 8.893 8.893 8.329 0.564 RESID 57 (E): N 119.260 119.260 121.541 -2.281 RESID 57 (E): HA 4.560 4.560 4.295 0.265 RESID 57 (E): CA 55.671 55.671 57.959 -2.288 RESID 57 (E): CB 30.016 30.016 30.219 -0.203 RESID 57 (E): H 7.594 7.594 7.898 -0.304 RESID 58 (S): N 109.893 109.893 113.562 -3.669 RESID 58 (S): HA 2.958 2.958 4.395 -1.437 RESID 58 (S): CA 56.966 56.966 57.136 -0.170 RESID 58 (S): CB 64.747 64.747 65.813 -1.066 RESID 58 (S): H 8.219 8.219 8.744 -0.525 RESID 59 (L): N 120.210 120.210 121.422 -1.212 RESID 59 (L): HA 5.089 5.089 5.194 -0.105 RESID 59 (L): CA 52.828 52.828 53.497 -0.669 RESID 59 (L): CB 46.525 46.525 45.176 1.349 RESID 59 (L): H 7.628 7.628 8.281 -0.653 RESID 60 (A): N 127.751 127.751 125.674 2.077 RESID 60 (A): HA 4.671 4.671 4.627 0.044 RESID 60 (A): CA 50.721 50.721 51.351 -0.630 RESID 60 (A): CB 23.163 23.163 22.247 0.916 RESID 60 (A): H 9.310 9.310 8.834 0.476 RESID 61 (S): N 114.104 114.104 115.251 -1.147 RESID 61 (S): HA 4.618 4.618 4.809 -0.191 RESID 61 (S): CA 58.021 58.021 57.946 0.075 RESID 61 (S): CB 63.134 63.134 63.807 -0.673 RESID 61 (S): H 8.644 8.644 8.537 0.107 RESID 62 (G): N 112.403 112.403 111.111 1.292 RESID 62 (G): CA 44.473 44.473 44.708 -0.235 RESID 62 (G): H 8.094 8.094 8.046 0.048 RESID 63 (G): N 108.718 108.718 107.843 0.875 RESID 63 (G): CA 43.971 43.971 45.685 -1.714 RESID 63 (G): H 7.960 7.960 7.912 0.048 RESID 64 (R): N 122.466 122.466 121.595 0.871 RESID 64 (R): HA 5.018 5.018 3.951 1.067 RESID 64 (R): CA 54.717 54.717 56.650 -1.933 RESID 64 (R): CB 31.111 31.111 30.080 1.031 RESID 64 (R): H 8.687 8.687 8.321 0.366 N HA C CA CB H RESID 3 (T): 1.435 -0.147 ----- 1.563 -2.057 -0.106 RESID 4 (A): 5.225 -0.279 ----- -0.986 0.383 0.425 RESID 5 (N): -2.656 0.008 ----- -1.232 -1.042 -0.170 RESID 6 (I): -2.241 0.126 ----- -2.799 -3.246 0.001 RESID 7 (L): 1.885 -0.028 ----- -0.678 -0.939 0.176 RESID 8 (N): -2.668 -0.165 ----- -0.930 -0.238 0.096 RESID 9 (I): 0.366 -0.070 ----- 0.322 0.187 0.085 RESID 10 (N): 1.266 0.183 ----- -0.554 0.037 -0.510 RESID 11 (E): -3.449 -0.330 ----- 0.524 -1.282 -0.071 RESID 12 (V): 0.253 -0.218 ----- -0.610 -0.040 -1.059 RESID 13 (V): -3.584 0.012 ----- -0.601 -0.331 -0.188 RESID 14 (I): -1.799 -0.032 ----- 0.103 0.832 0.136 RESID 15 (A): 0.461 -0.282 ----- 0.770 0.494 -0.087 RESID 16 (T): 1.234 0.332 ----- -1.288 -0.680 0.081 RESID 17 (G): -1.075 ----- ----- 1.250 ----- -0.405 RESID 18 (C): 3.777 0.075 ----- -2.486 11.311 0.108 RESID 19 (V): 5.633 -0.671 ----- 0.447 -0.446 0.090 RESID 20 (P): ----- -0.512 ----- 0.088 -0.400 ----- RESID 21 (A): 3.510 -0.163 ----- 0.062 -0.920 0.039 RESID 22 (G): 2.814 ----- ----- 0.415 ----- -0.828 RESID 23 (G): 2.074 ----- ----- 0.442 ----- 0.047 RESID 24 (N): -0.359 0.416 ----- -0.837 0.100 -0.113 RESID 25 (L): -2.380 -0.416 ----- 0.274 3.178 0.051 RESID 26 (I): 3.845 0.442 ----- -0.358 -1.087 -0.022 RESID 27 (I): 1.049 -0.197 ----- 0.465 -0.452 0.430 RESID 28 (R): -0.690 -0.533 ----- 0.634 0.589 -0.116 RESID 29 (V): 0.214 -0.522 ----- 0.966 -3.786 0.085 RESID 30 (G): -4.896 ----- ----- -1.018 ----- -0.794 RESID 31 (S): -1.560 -0.327 ----- -0.807 -1.232 0.463 RESID 32 (D): -2.525 0.085 ----- -0.785 1.108 0.218 RESID 33 (H): -7.414 0.279 ----- -1.419 -1.846 -0.806 RESID 34 (S): -1.112 -0.211 ----- -1.230 -0.194 0.061 RESID 35 (Y): -3.774 0.101 ----- -2.040 0.906 -0.596 RESID 36 (L): -1.198 -0.032 ----- -0.448 -1.548 -0.156 RESID 37 (I): 0.394 -0.419 ----- -1.366 -1.152 -0.163 RESID 38 (R): -2.781 -0.230 ----- 0.201 -3.653 0.092 RESID 39 (A): -0.890 0.088 ----- -0.403 0.608 -0.248 RESID 40 (T): 1.928 -0.003 ----- 0.463 0.895 0.843 RESID 41 (V): -3.207 -0.262 ----- 0.576 -0.087 0.251 RESID 42 (S): -1.357 0.059 ----- -1.201 -1.203 -0.339 RESID 43 (C): -8.392 0.075 ----- -5.897 6.131 0.206 RESID 44 (G): -4.914 ----- ----- 1.561 ----- 0.158 RESID 45 (L): 3.000 1.324 ----- -2.784 2.506 0.236 RESID 46 (S): -3.051 -0.245 ----- -0.070 0.031 0.757 RESID 47 (L): -0.283 -0.502 ----- -0.390 -1.436 0.261 RESID 48 (N): -0.273 -0.395 ----- -1.700 1.613 0.130 RESID 49 (P): ----- 0.037 ----- -0.479 -0.577 ----- RESID 50 (S): -0.916 0.340 ----- -0.452 -0.056 -0.859 RESID 51 (Q): 2.272 0.193 ----- 0.555 1.042 1.018 RESID 52 (S): -2.827 -0.090 ----- -1.106 0.431 -0.726 RESID 53 (F): -1.919 -0.013 ----- 0.968 0.960 -0.073 RESID 54 (I): -2.276 -0.005 ----- -0.638 -0.392 0.502 RESID 55 (N): -3.386 -0.077 ----- 0.316 0.315 -0.215 RESID 56 (G): 6.865 ----- ----- 0.607 ----- 0.564 RESID 57 (E): -2.281 0.265 ----- -2.288 -0.203 -0.304 RESID 58 (S): -3.669 -1.437 ----- -0.170 -1.066 -0.525 RESID 59 (L): -1.212 -0.105 ----- -0.669 1.349 -0.653 RESID 60 (A): 2.077 0.044 ----- -0.630 0.916 0.476 RESID 61 (S): -1.147 -0.191 ----- 0.075 -0.673 0.107 RESID 62 (G): 1.292 ----- ----- -0.235 ----- 0.048 RESID 63 (G): 0.875 ----- ----- -1.714 ----- 0.048 RESID 64 (R): 0.871 1.067 ----- -1.933 1.031 0.366 DATA CS_STAT_INFO N RMS: 2.966 ppm Count: 61 Average Difference: 0.592 +/- 2.931 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 71 Average Difference: 0.074 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.480 ppm Count: 63 Average Difference: 0.589 +/- 1.369 ppm DATA CS_STAT_INFO CB RMS: 2.594 ppm Count: 55 Average Difference: -0.277 +/- 2.603 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 61 Average Difference: 0.027 +/- 0.420 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.710 119.710 119.228 0.482 RESID 2 (C): HA 4.995 4.995 4.874 0.121 RESID 2 (C): CA 53.145 53.145 57.742 -4.596 RESID 2 (C): CB 39.052 39.052 31.853 7.199 RESID 2 (C): H 8.795 8.795 9.070 -0.275 RESID 3 (T): N 125.371 125.371 117.083 8.288 RESID 3 (T): HA 4.414 4.414 4.671 -0.257 RESID 3 (T): CA 64.657 64.657 62.250 2.407 RESID 3 (T): CB 67.799 67.799 71.230 -3.431 RESID 3 (T): H 8.661 8.661 8.460 0.201 RESID 4 (A): N 134.190 134.190 128.524 5.666 RESID 4 (A): HA 4.696 4.696 4.796 -0.100 RESID 4 (A): CA 49.089 49.089 50.237 -1.148 RESID 4 (A): CB 22.500 22.500 21.480 1.020 RESID 4 (A): H 9.399 9.399 8.738 0.661 RESID 5 (N): N 118.868 118.868 121.782 -2.914 RESID 5 (N): HA 5.501 5.501 5.458 0.043 RESID 5 (N): CA 50.594 50.594 52.017 -1.423 RESID 5 (N): CB 40.703 40.703 41.729 -1.026 RESID 5 (N): H 8.835 8.835 8.973 -0.138 RESID 6 (I): N 121.385 121.385 124.247 -2.862 RESID 6 (I): HA 5.030 5.030 4.830 0.200 RESID 6 (I): CA 56.452 56.452 59.263 -2.811 RESID 6 (I): CB 35.576 35.576 38.678 -3.102 RESID 6 (I): H 8.916 8.916 8.998 -0.082 RESID 7 (L): N 127.946 127.946 126.811 1.135 RESID 7 (L): HA 5.171 5.171 5.098 0.073 RESID 7 (L): CA 52.431 52.431 53.066 -0.635 RESID 7 (L): CB 43.684 43.684 44.221 -0.537 RESID 7 (L): H 9.021 9.021 8.635 0.386 RESID 8 (N): N 115.019 115.019 117.235 -2.216 RESID 8 (N): HA 4.761 4.761 4.957 -0.196 RESID 8 (N): CA 50.116 50.116 50.996 -0.880 RESID 8 (N): CB 39.010 39.010 39.360 -0.350 RESID 8 (N): H 8.420 8.420 8.328 0.092 RESID 9 (I): N 119.750 119.750 119.461 0.289 RESID 9 (I): HA 3.968 3.968 3.996 -0.028 RESID 9 (I): CA 63.440 63.440 63.132 0.308 RESID 9 (I): CB 38.455 38.455 38.224 0.231 RESID 9 (I): H 8.603 8.603 8.596 0.007 RESID 10 (N): N 117.730 117.730 117.444 0.286 RESID 10 (N): HA 4.857 4.857 4.710 0.147 RESID 10 (N): CA 52.584 52.584 53.008 -0.424 RESID 10 (N): CB 38.816 38.816 38.830 -0.014 RESID 10 (N): H 7.239 7.239 7.757 -0.518 RESID 11 (E): N 111.489 111.489 115.047 -3.558 RESID 11 (E): HA 3.492 3.492 3.883 -0.391 RESID 11 (E): CA 58.131 58.131 57.640 0.491 RESID 11 (E): CB 25.794 25.794 27.313 -1.519 RESID 11 (E): H 8.203 8.203 8.318 -0.115 RESID 12 (V): N 120.210 120.210 119.426 0.784 RESID 12 (V): HA 3.951 3.951 4.204 -0.253 RESID 12 (V): CA 61.069 61.069 61.400 -0.331 RESID 12 (V): CB 32.697 32.697 33.036 -0.339 RESID 12 (V): H 7.541 7.541 8.616 -1.075 RESID 13 (V): N 125.991 125.991 129.447 -3.456 RESID 13 (V): HA 3.987 3.987 3.983 0.004 RESID 13 (V): CA 63.862 63.862 64.424 -0.562 RESID 13 (V): CB 30.944 30.944 31.551 -0.607 RESID 13 (V): H 8.488 8.488 8.661 -0.173 RESID 14 (I): N 121.875 121.875 123.273 -1.398 RESID 14 (I): HA 4.553 4.553 4.606 -0.053 RESID 14 (I): CA 61.021 61.021 60.626 0.395 RESID 14 (I): CB 39.529 39.529 38.834 0.695 RESID 14 (I): H 9.172 9.172 8.969 0.203 RESID 15 (A): N 123.505 123.505 122.429 1.076 RESID 15 (A): HA 4.578 4.578 4.809 -0.231 RESID 15 (A): CA 52.317 52.317 51.517 0.800 RESID 15 (A): CB 22.578 22.578 21.918 0.660 RESID 15 (A): H 7.921 7.921 7.974 -0.053 RESID 16 (T): N 114.399 114.399 113.060 1.339 RESID 16 (T): HA 5.662 5.662 5.469 0.193 RESID 16 (T): CA 59.540 59.540 60.580 -1.040 RESID 16 (T): CB 70.587 70.587 71.280 -0.693 RESID 16 (T): H 8.542 8.542 8.405 0.137 RESID 17 (G): N 111.198 111.198 111.613 -0.415 RESID 17 (G): CA 44.935 44.935 43.116 1.819 RESID 17 (G): H 8.652 8.652 8.577 0.075 RESID 18 (C): N 121.320 121.320 119.862 1.458 RESID 18 (C): HA 4.900 4.900 4.952 -0.052 RESID 18 (C): CA 53.478 53.478 58.232 -4.754 RESID 18 (C): CB 38.950 38.950 27.691 11.259 RESID 18 (C): H 8.614 8.614 8.594 0.020 RESID 19 (V): N 131.277 131.277 128.404 2.873 RESID 19 (V): HA 3.933 3.933 4.595 -0.662 RESID 19 (V): CA 59.593 59.593 58.872 0.721 RESID 19 (V): CB 33.295 33.295 34.122 -0.827 RESID 19 (V): H 9.171 9.171 8.782 0.389 RESID 20 (P): HA 3.986 3.986 4.499 -0.513 RESID 20 (P): CA 62.240 62.240 62.583 -0.343 RESID 20 (P): CB 31.967 31.967 32.393 -0.426 RESID 21 (A): N 127.536 127.536 125.702 1.834 RESID 21 (A): HA 3.858 3.858 4.121 -0.263 RESID 21 (A): CA 53.423 53.423 53.142 0.281 RESID 21 (A): CB 17.541 17.541 18.533 -0.992 RESID 21 (A): H 8.236 8.236 8.399 -0.163 RESID 22 (G): N 114.694 114.694 112.112 2.582 RESID 22 (G): CA 45.765 45.765 45.310 0.455 RESID 22 (G): H 7.193 7.193 7.869 -0.676 RESID 23 (G): N 110.578 110.578 108.580 1.998 RESID 23 (G): CA 44.078 44.078 43.662 0.416 RESID 23 (G): H 8.221 8.221 8.247 -0.026 RESID 24 (N): N 115.603 115.603 116.198 -0.595 RESID 24 (N): HA 5.548 5.548 5.082 0.466 RESID 24 (N): CA 51.341 51.341 52.300 -0.959 RESID 24 (N): CB 42.173 42.173 41.729 0.444 RESID 24 (N): H 8.301 8.301 8.408 -0.107 RESID 25 (L): N 119.164 119.164 121.800 -2.636 RESID 25 (L): HA 4.421 4.421 4.768 -0.347 RESID 25 (L): CA 54.643 54.643 54.233 0.410 RESID 25 (L): CB 49.271 49.271 46.247 3.024 RESID 25 (L): H 8.899 8.899 9.123 -0.224 RESID 26 (I): N 126.281 126.281 122.762 3.519 RESID 26 (I): HA 4.608 4.608 4.189 0.419 RESID 26 (I): CA 60.721 60.721 61.430 -0.709 RESID 26 (I): CB 37.463 37.463 38.686 -1.223 RESID 26 (I): H 8.268 8.268 8.302 -0.034 RESID 27 (I): N 129.850 129.850 129.442 0.408 RESID 27 (I): HA 4.143 4.143 4.333 -0.190 RESID 27 (I): CA 60.421 60.421 60.102 0.319 RESID 27 (I): CB 39.969 39.969 40.022 -0.053 RESID 27 (I): H 9.225 9.225 8.997 0.228 RESID 28 (R): N 128.111 128.111 128.795 -0.684 RESID 28 (R): HA 4.029 4.029 4.409 -0.380 RESID 28 (R): CA 56.030 56.030 54.561 1.469 RESID 28 (R): CB 30.085 30.085 30.439 -0.354 RESID 28 (R): H 8.598 8.598 8.746 -0.148 RESID 29 (V): N 125.854 125.854 126.370 -0.516 RESID 29 (V): HA 3.812 3.812 4.307 -0.495 RESID 29 (V): CA 60.972 60.972 60.563 0.409 RESID 29 (V): CB 30.479 30.479 31.352 -0.873 RESID 29 (V): H 8.227 8.227 8.241 -0.014 RESID 30 (G): N 112.077 112.077 117.754 -5.677 RESID 30 (G): CA 45.457 45.457 46.489 -1.032 RESID 30 (G): H 8.228 8.228 8.368 -0.140 RESID 31 (S): N 116.389 116.389 117.933 -1.544 RESID 31 (S): HA 4.412 4.412 4.619 -0.207 RESID 31 (S): CA 57.774 57.774 58.538 -0.764 RESID 31 (S): CB 63.531 63.531 63.821 -0.290 RESID 31 (S): H 8.846 8.846 8.352 0.494 RESID 32 (D): N 117.859 117.859 122.034 -4.175 RESID 32 (D): HA 4.710 4.710 4.475 0.235 RESID 32 (D): CA 54.633 54.633 56.432 -1.799 RESID 32 (D): CB 43.282 43.282 41.553 1.729 RESID 32 (D): H 8.170 8.170 8.491 -0.321 RESID 33 (H): N 112.292 112.292 113.424 -1.132 RESID 33 (H): HA 4.873 4.873 4.638 0.235 RESID 33 (H): CA 55.121 55.121 55.815 -0.694 RESID 33 (H): CB 29.058 29.058 32.395 -3.337 RESID 33 (H): H 7.414 7.414 7.763 -0.349 RESID 34 (S): N 113.513 113.513 114.550 -1.037 RESID 34 (S): HA 4.833 4.833 4.852 -0.019 RESID 34 (S): CA 56.411 56.411 57.568 -1.157 RESID 34 (S): CB 66.064 66.064 65.668 0.396 RESID 34 (S): H 8.231 8.231 7.886 0.345 RESID 35 (Y): N 117.665 117.665 121.929 -4.264 RESID 35 (Y): HA 5.053 5.053 4.691 0.362 RESID 35 (Y): CA 54.855 54.855 56.990 -2.135 RESID 35 (Y): CB 43.014 43.014 41.370 1.644 RESID 35 (Y): H 8.550 8.550 9.284 -0.734 RESID 36 (L): N 125.141 125.141 126.499 -1.358 RESID 36 (L): HA 4.695 4.695 4.683 0.012 RESID 36 (L): CA 54.334 54.334 54.813 -0.479 RESID 36 (L): CB 41.134 41.134 42.486 -1.352 RESID 36 (L): H 8.727 8.727 8.957 -0.230 RESID 37 (I): N 128.082 128.082 127.641 0.441 RESID 37 (I): HA 4.607 4.607 5.073 -0.466 RESID 37 (I): CA 57.248 57.248 58.500 -1.252 RESID 37 (I): CB 36.877 36.877 39.003 -2.126 RESID 37 (I): H 8.784 8.784 8.970 -0.186 RESID 38 (R): N 123.179 123.179 124.512 -1.333 RESID 38 (R): HA 4.899 4.899 4.931 -0.032 RESID 38 (R): CA 53.903 53.903 54.049 -0.146 RESID 38 (R): CB 30.846 30.846 34.491 -3.645 RESID 38 (R): H 8.969 8.969 8.990 -0.021 RESID 39 (A): N 121.356 121.356 122.686 -1.330 RESID 39 (A): HA 5.484 5.484 5.463 0.021 RESID 39 (A): CA 49.469 49.469 49.765 -0.296 RESID 39 (A): CB 23.163 23.163 22.422 0.741 RESID 39 (A): H 8.351 8.351 8.592 -0.241 RESID 40 (T): N 112.928 112.928 113.119 -0.191 RESID 40 (T): HA 4.579 4.579 4.460 0.119 RESID 40 (T): CA 60.520 60.520 60.402 0.118 RESID 40 (T): CB 71.257 71.257 69.625 1.632 RESID 40 (T): H 8.937 8.937 8.121 0.816 RESID 41 (V): N 116.259 116.259 119.740 -3.481 RESID 41 (V): HA 3.725 3.725 3.853 -0.128 RESID 41 (V): CA 65.196 65.196 64.450 0.746 RESID 41 (V): CB 31.015 31.015 31.272 -0.257 RESID 41 (V): H 8.803 8.803 8.593 0.210 RESID 42 (S): N 112.207 112.207 113.501 -1.294 RESID 42 (S): HA 4.574 4.574 4.489 0.085 RESID 42 (S): CA 56.921 56.921 57.881 -0.960 RESID 42 (S): CB 62.406 62.406 63.496 -1.090 RESID 42 (S): H 7.437 7.437 7.764 -0.327 RESID 43 (C): N 111.198 111.198 119.217 -8.019 RESID 43 (C): HA 4.306 4.306 4.191 0.115 RESID 43 (C): CA 53.508 53.508 60.142 -6.634 RESID 43 (C): CB 31.318 31.318 25.857 5.461 RESID 43 (C): H 7.992 7.992 7.911 0.081 RESID 44 (G): N 107.572 107.572 113.931 -6.359 RESID 44 (G): CA 45.624 45.624 44.294 1.330 RESID 44 (G): H 8.260 8.260 8.229 0.031 RESID 45 (L): N 128.666 128.666 125.477 3.189 RESID 45 (L): HA 5.513 5.513 4.173 1.340 RESID 45 (L): CA 53.520 53.520 56.013 -2.493 RESID 45 (L): CB 44.660 44.660 41.108 3.552 RESID 45 (L): H 8.872 8.872 8.657 0.215 RESID 46 (S): N 112.566 112.566 119.598 -7.032 RESID 46 (S): HA 4.450 4.450 4.766 -0.316 RESID 46 (S): CA 57.131 57.131 57.149 -0.018 RESID 46 (S): CB 65.678 65.678 66.237 -0.559 RESID 46 (S): H 8.842 8.842 8.275 0.567 RESID 47 (L): N 122.920 122.920 123.584 -0.664 RESID 47 (L): HA 4.371 4.371 4.914 -0.543 RESID 47 (L): CA 53.414 53.414 53.376 0.038 RESID 47 (L): CB 42.524 42.524 44.619 -2.095 RESID 47 (L): H 8.725 8.725 8.415 0.310 RESID 48 (N): N 124.391 124.391 124.611 -0.220 RESID 48 (N): HA 4.329 4.329 4.747 -0.418 RESID 48 (N): CA 51.800 51.800 53.559 -1.759 RESID 48 (N): CB 40.404 40.404 39.416 0.988 RESID 48 (N): H 8.244 8.244 7.945 0.299 RESID 49 (P): HA 4.400 4.400 4.391 0.009 RESID 49 (P): CA 64.435 64.435 64.605 -0.170 RESID 49 (P): CB 31.733 31.733 32.050 -0.317 RESID 50 (S): N 111.068 111.068 113.158 -2.090 RESID 50 (S): HA 4.650 4.650 4.211 0.439 RESID 50 (S): CA 58.921 58.921 59.589 -0.668 RESID 50 (S): CB 63.136 63.136 63.333 -0.197 RESID 50 (S): H 7.503 7.503 8.561 -1.058 RESID 51 (Q): N 120.950 120.950 118.394 2.556 RESID 51 (Q): HA 4.675 4.675 4.508 0.167 RESID 51 (Q): CA 55.021 55.021 54.542 0.479 RESID 51 (Q): CB 33.062 33.062 32.419 0.643 RESID 51 (Q): H 8.227 8.227 7.163 1.064 RESID 52 (S): N 111.494 111.494 114.407 -2.913 RESID 52 (S): HA 4.491 4.491 4.425 0.066 RESID 52 (S): CA 56.428 56.428 57.311 -0.883 RESID 52 (S): CB 65.576 65.576 65.254 0.322 RESID 52 (S): H 7.640 7.640 8.091 -0.451 RESID 53 (F): N 120.440 120.440 122.577 -2.137 RESID 53 (F): HA 4.406 4.406 4.218 0.188 RESID 53 (F): CA 60.287 60.287 58.559 1.728 RESID 53 (F): CB 39.905 39.905 39.138 0.767 RESID 53 (F): H 8.275 8.275 8.017 0.258 RESID 54 (I): N 117.110 117.110 117.691 -0.581 RESID 54 (I): HA 4.639 4.639 4.507 0.132 RESID 54 (I): CA 59.721 59.721 60.114 -0.393 RESID 54 (I): CB 41.361 41.361 41.846 -0.485 RESID 54 (I): H 8.445 8.445 7.677 0.768 RESID 55 (N): N 113.121 113.121 118.234 -5.113 RESID 55 (N): HA 4.289 4.289 4.403 -0.114 RESID 55 (N): CA 54.121 54.121 54.652 -0.531 RESID 55 (N): CB 37.095 37.095 37.862 -0.767 RESID 55 (N): H 8.889 8.889 9.249 -0.360 RESID 56 (G): N 107.932 107.932 101.435 6.497 RESID 56 (G): CA 45.800 45.800 45.278 0.522 RESID 56 (G): H 8.893 8.893 8.361 0.532 RESID 57 (E): N 119.260 119.260 121.619 -2.359 RESID 57 (E): HA 4.560 4.560 4.364 0.196 RESID 57 (E): CA 55.671 55.671 57.932 -2.261 RESID 57 (E): CB 30.016 30.016 30.155 -0.139 RESID 57 (E): H 7.594 7.594 7.970 -0.376 RESID 58 (S): N 109.893 109.893 113.138 -3.245 RESID 58 (S): HA 2.958 2.958 4.168 -1.210 RESID 58 (S): CA 56.966 56.966 56.902 0.064 RESID 58 (S): CB 64.747 64.747 65.673 -0.926 RESID 58 (S): H 8.219 8.219 8.651 -0.432 RESID 59 (L): N 120.210 120.210 121.178 -0.968 RESID 59 (L): HA 5.089 5.089 4.985 0.104 RESID 59 (L): CA 52.828 52.828 53.460 -0.632 RESID 59 (L): CB 46.525 46.525 45.217 1.308 RESID 59 (L): H 7.628 7.628 8.137 -0.509 RESID 60 (A): N 127.751 127.751 125.852 1.899 RESID 60 (A): HA 4.671 4.671 4.584 0.087 RESID 60 (A): CA 50.721 50.721 51.457 -0.736 RESID 60 (A): CB 23.163 23.163 22.393 0.770 RESID 60 (A): H 9.310 9.310 8.745 0.565 RESID 61 (S): N 114.104 114.104 115.813 -1.709 RESID 61 (S): HA 4.618 4.618 4.912 -0.294 RESID 61 (S): CA 58.021 58.021 56.905 1.116 RESID 61 (S): CB 63.134 63.134 63.914 -0.780 RESID 61 (S): H 8.644 8.644 8.421 0.223 RESID 62 (G): N 112.403 112.403 111.612 0.791 RESID 62 (G): CA 44.473 44.473 44.704 -0.231 RESID 62 (G): H 8.094 8.094 8.523 -0.429 RESID 63 (G): N 108.718 108.718 108.942 -0.224 RESID 63 (G): CA 43.971 43.971 44.781 -0.810 RESID 63 (G): H 7.960 7.960 7.741 0.219 RESID 64 (R): N 122.466 122.466 121.610 0.856 RESID 64 (R): HA 5.018 5.018 5.137 -0.119 RESID 64 (R): CA 54.717 54.717 54.958 -0.241 RESID 64 (R): CB 31.111 31.111 33.307 -2.196 RESID 64 (R): H 8.687 8.687 8.147 0.540 N HA C CA CB H RESID 3 (T): 8.288 -0.257 ----- 2.407 -3.431 0.201 RESID 4 (A): 5.666 -0.100 ----- -1.148 1.020 0.661 RESID 5 (N): -2.914 0.043 ----- -1.423 -1.026 -0.138 RESID 6 (I): -2.862 0.200 ----- -2.811 -3.102 -0.082 RESID 7 (L): 1.135 0.073 ----- -0.635 -0.537 0.386 RESID 8 (N): -2.216 -0.196 ----- -0.880 -0.350 0.092 RESID 9 (I): 0.289 -0.028 ----- 0.308 0.231 0.007 RESID 10 (N): 0.286 0.147 ----- -0.424 -0.014 -0.518 RESID 11 (E): -3.558 -0.391 ----- 0.491 -1.519 -0.115 RESID 12 (V): 0.784 -0.253 ----- -0.331 -0.339 -1.075 RESID 13 (V): -3.456 0.004 ----- -0.562 -0.607 -0.173 RESID 14 (I): -1.398 -0.053 ----- 0.395 0.695 0.203 RESID 15 (A): 1.076 -0.231 ----- 0.800 0.660 -0.053 RESID 16 (T): 1.339 0.193 ----- -1.040 -0.693 0.137 RESID 17 (G): -0.415 ----- ----- 1.819 ----- 0.075 RESID 18 (C): 1.458 -0.052 ----- -4.754 11.259 0.020 RESID 19 (V): 2.873 -0.662 ----- 0.721 -0.827 0.389 RESID 20 (P): ----- -0.513 ----- -0.343 -0.426 ----- RESID 21 (A): 1.834 -0.263 ----- 0.281 -0.992 -0.163 RESID 22 (G): 2.582 ----- ----- 0.455 ----- -0.676 RESID 23 (G): 1.998 ----- ----- 0.416 ----- -0.026 RESID 24 (N): -0.595 0.466 ----- -0.959 0.444 -0.107 RESID 25 (L): -2.636 -0.347 ----- 0.410 3.024 -0.224 RESID 26 (I): 3.519 0.419 ----- -0.709 -1.223 -0.034 RESID 27 (I): 0.408 -0.190 ----- 0.319 -0.053 0.228 RESID 28 (R): -0.684 -0.380 ----- 1.469 -0.354 -0.148 RESID 29 (V): -0.516 -0.495 ----- 0.409 -0.873 -0.014 RESID 30 (G): -5.677 ----- ----- -1.032 ----- -0.140 RESID 31 (S): -1.544 -0.207 ----- -0.764 -0.290 0.494 RESID 32 (D): -4.175 0.235 ----- -1.799 1.729 -0.321 RESID 33 (H): -1.132 0.235 ----- -0.694 -3.337 -0.349 RESID 34 (S): -1.037 -0.019 ----- -1.157 0.396 0.345 RESID 35 (Y): -4.264 0.362 ----- -2.135 1.644 -0.734 RESID 36 (L): -1.358 0.012 ----- -0.479 -1.352 -0.230 RESID 37 (I): 0.441 -0.466 ----- -1.252 -2.126 -0.186 RESID 38 (R): -1.333 -0.032 ----- -0.146 -3.645 -0.021 RESID 39 (A): -1.330 0.021 ----- -0.296 0.741 -0.241 RESID 40 (T): -0.191 0.119 ----- 0.118 1.632 0.816 RESID 41 (V): -3.481 -0.128 ----- 0.746 -0.257 0.210 RESID 42 (S): -1.294 0.085 ----- -0.960 -1.090 -0.327 RESID 43 (C): -8.019 0.115 ----- -6.634 5.461 0.081 RESID 44 (G): -6.359 ----- ----- 1.330 ----- 0.031 RESID 45 (L): 3.189 1.340 ----- -2.493 3.552 0.215 RESID 46 (S): -7.032 -0.316 ----- -0.018 -0.559 0.567 RESID 47 (L): -0.664 -0.543 ----- 0.038 -2.095 0.310 RESID 48 (N): -0.220 -0.418 ----- -1.759 0.988 0.299 RESID 49 (P): ----- 0.009 ----- -0.170 -0.317 ----- RESID 50 (S): -2.090 0.439 ----- -0.668 -0.197 -1.058 RESID 51 (Q): 2.556 0.167 ----- 0.479 0.643 1.064 RESID 52 (S): -2.913 0.066 ----- -0.883 0.322 -0.451 RESID 53 (F): -2.137 0.188 ----- 1.728 0.767 0.258 RESID 54 (I): -0.581 0.132 ----- -0.393 -0.485 0.768 RESID 55 (N): -5.113 -0.114 ----- -0.531 -0.767 -0.360 RESID 56 (G): 6.497 ----- ----- 0.522 ----- 0.532 RESID 57 (E): -2.359 0.196 ----- -2.261 -0.139 -0.376 RESID 58 (S): -3.245 -1.210 ----- 0.064 -0.926 -0.432 RESID 59 (L): -0.968 0.104 ----- -0.632 1.308 -0.509 RESID 60 (A): 1.899 0.087 ----- -0.736 0.770 0.565 RESID 61 (S): -1.709 -0.294 ----- 1.116 -0.780 0.223 RESID 62 (G): 0.791 ----- ----- -0.231 ----- -0.429 RESID 63 (G): -0.224 ----- ----- -0.810 ----- 0.219 RESID 64 (R): 0.856 -0.119 ----- -0.241 -2.196 0.540 DATA CS_STAT_INFO N RMS: 3.067 ppm Count: 61 Average Difference: 0.680 +/- 3.016 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 71 Average Difference: 0.047 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.575 ppm Count: 63 Average Difference: 0.523 +/- 1.497 ppm DATA CS_STAT_INFO CB RMS: 2.413 ppm Count: 55 Average Difference: -0.138 +/- 2.431 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 61 Average Difference: 0.001 +/- 0.423 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.710 119.710 119.725 -0.015 RESID 2 (C): HA 4.995 4.995 4.789 0.206 RESID 2 (C): CA 53.145 53.145 58.640 -5.495 RESID 2 (C): CB 39.052 39.052 29.316 9.736 RESID 2 (C): H 8.795 8.795 9.073 -0.278 RESID 3 (T): N 125.371 125.371 124.041 1.330 RESID 3 (T): HA 4.414 4.414 4.757 -0.343 RESID 3 (T): CA 64.657 64.657 62.642 2.015 RESID 3 (T): CB 67.799 67.799 70.181 -2.382 RESID 3 (T): H 8.661 8.661 8.380 0.281 RESID 4 (A): N 134.190 134.190 129.556 4.634 RESID 4 (A): HA 4.696 4.696 4.832 -0.136 RESID 4 (A): CA 49.089 49.089 50.039 -0.950 RESID 4 (A): CB 22.500 22.500 21.803 0.697 RESID 4 (A): H 9.399 9.399 8.935 0.464 RESID 5 (N): N 118.868 118.868 121.767 -2.899 RESID 5 (N): HA 5.501 5.501 5.444 0.057 RESID 5 (N): CA 50.594 50.594 51.679 -1.085 RESID 5 (N): CB 40.703 40.703 41.491 -0.788 RESID 5 (N): H 8.835 8.835 9.105 -0.270 RESID 6 (I): N 121.385 121.385 124.130 -2.745 RESID 6 (I): HA 5.030 5.030 4.855 0.175 RESID 6 (I): CA 56.452 56.452 59.677 -3.225 RESID 6 (I): CB 35.576 35.576 38.217 -2.641 RESID 6 (I): H 8.916 8.916 8.876 0.040 RESID 7 (L): N 127.946 127.946 126.854 1.092 RESID 7 (L): HA 5.171 5.171 5.133 0.038 RESID 7 (L): CA 52.431 52.431 53.119 -0.688 RESID 7 (L): CB 43.684 43.684 44.323 -0.639 RESID 7 (L): H 9.021 9.021 8.870 0.151 RESID 8 (N): N 115.019 115.019 117.558 -2.539 RESID 8 (N): HA 4.761 4.761 5.093 -0.332 RESID 8 (N): CA 50.116 50.116 51.122 -1.006 RESID 8 (N): CB 39.010 39.010 39.290 -0.280 RESID 8 (N): H 8.420 8.420 8.353 0.067 RESID 9 (I): N 119.750 119.750 119.395 0.355 RESID 9 (I): HA 3.968 3.968 4.077 -0.109 RESID 9 (I): CA 63.440 63.440 63.158 0.282 RESID 9 (I): CB 38.455 38.455 38.309 0.146 RESID 9 (I): H 8.603 8.603 8.651 -0.048 RESID 10 (N): N 117.730 117.730 116.473 1.257 RESID 10 (N): HA 4.857 4.857 4.684 0.173 RESID 10 (N): CA 52.584 52.584 53.182 -0.598 RESID 10 (N): CB 38.816 38.816 38.807 0.009 RESID 10 (N): H 7.239 7.239 7.782 -0.543 RESID 11 (E): N 111.489 111.489 115.280 -3.791 RESID 11 (E): HA 3.492 3.492 3.851 -0.359 RESID 11 (E): CA 58.131 58.131 57.639 0.492 RESID 11 (E): CB 25.794 25.794 26.973 -1.179 RESID 11 (E): H 8.203 8.203 8.288 -0.085 RESID 12 (V): N 120.210 120.210 119.401 0.809 RESID 12 (V): HA 3.951 3.951 4.229 -0.278 RESID 12 (V): CA 61.069 61.069 61.338 -0.269 RESID 12 (V): CB 32.697 32.697 33.322 -0.625 RESID 12 (V): H 7.541 7.541 8.605 -1.064 RESID 13 (V): N 125.991 125.991 129.387 -3.396 RESID 13 (V): HA 3.987 3.987 4.004 -0.017 RESID 13 (V): CA 63.862 63.862 64.447 -0.585 RESID 13 (V): CB 30.944 30.944 31.641 -0.697 RESID 13 (V): H 8.488 8.488 8.718 -0.230 RESID 14 (I): N 121.875 121.875 123.698 -1.823 RESID 14 (I): HA 4.553 4.553 4.588 -0.035 RESID 14 (I): CA 61.021 61.021 60.565 0.456 RESID 14 (I): CB 39.529 39.529 38.886 0.643 RESID 14 (I): H 9.172 9.172 9.023 0.149 RESID 15 (A): N 123.505 123.505 123.129 0.376 RESID 15 (A): HA 4.578 4.578 4.733 -0.155 RESID 15 (A): CA 52.317 52.317 51.364 0.953 RESID 15 (A): CB 22.578 22.578 21.798 0.780 RESID 15 (A): H 7.921 7.921 8.055 -0.134 RESID 16 (T): N 114.399 114.399 112.978 1.421 RESID 16 (T): HA 5.662 5.662 5.180 0.482 RESID 16 (T): CA 59.540 59.540 60.720 -1.180 RESID 16 (T): CB 70.587 70.587 71.347 -0.760 RESID 16 (T): H 8.542 8.542 8.404 0.138 RESID 17 (G): N 111.198 111.198 111.213 -0.015 RESID 17 (G): CA 44.935 44.935 43.778 1.157 RESID 17 (G): H 8.652 8.652 8.915 -0.263 RESID 18 (C): N 121.320 121.320 120.098 1.222 RESID 18 (C): HA 4.900 4.900 4.674 0.226 RESID 18 (C): CA 53.478 53.478 58.296 -4.818 RESID 18 (C): CB 38.950 38.950 27.408 11.542 RESID 18 (C): H 8.614 8.614 8.597 0.017 RESID 19 (V): N 131.277 131.277 128.072 3.205 RESID 19 (V): HA 3.933 3.933 4.588 -0.655 RESID 19 (V): CA 59.593 59.593 59.652 -0.059 RESID 19 (V): CB 33.295 33.295 33.940 -0.645 RESID 19 (V): H 9.171 9.171 9.090 0.081 RESID 20 (P): HA 3.986 3.986 4.459 -0.473 RESID 20 (P): CA 62.240 62.240 62.230 0.010 RESID 20 (P): CB 31.967 31.967 32.358 -0.391 RESID 21 (A): N 127.536 127.536 122.303 5.233 RESID 21 (A): HA 3.858 3.858 4.097 -0.239 RESID 21 (A): CA 53.423 53.423 52.701 0.722 RESID 21 (A): CB 17.541 17.541 18.652 -1.111 RESID 21 (A): H 8.236 8.236 8.147 0.089 RESID 22 (G): N 114.694 114.694 112.159 2.535 RESID 22 (G): CA 45.765 45.765 45.403 0.362 RESID 22 (G): H 7.193 7.193 8.045 -0.852 RESID 23 (G): N 110.578 110.578 108.077 2.501 RESID 23 (G): CA 44.078 44.078 43.710 0.368 RESID 23 (G): H 8.221 8.221 7.804 0.417 RESID 24 (N): N 115.603 115.603 116.577 -0.974 RESID 24 (N): HA 5.548 5.548 4.962 0.586 RESID 24 (N): CA 51.341 51.341 51.835 -0.494 RESID 24 (N): CB 42.173 42.173 41.525 0.648 RESID 24 (N): H 8.301 8.301 8.365 -0.064 RESID 25 (L): N 119.164 119.164 121.369 -2.205 RESID 25 (L): HA 4.421 4.421 4.850 -0.429 RESID 25 (L): CA 54.643 54.643 54.300 0.344 RESID 25 (L): CB 49.271 49.271 46.132 3.139 RESID 25 (L): H 8.899 8.899 8.948 -0.049 RESID 26 (I): N 126.281 126.281 122.684 3.597 RESID 26 (I): HA 4.608 4.608 4.117 0.491 RESID 26 (I): CA 60.721 60.721 61.255 -0.534 RESID 26 (I): CB 37.463 37.463 38.377 -0.913 RESID 26 (I): H 8.268 8.268 8.305 -0.037 RESID 27 (I): N 129.850 129.850 129.511 0.339 RESID 27 (I): HA 4.143 4.143 4.330 -0.187 RESID 27 (I): CA 60.421 60.421 59.937 0.484 RESID 27 (I): CB 39.969 39.969 39.424 0.545 RESID 27 (I): H 9.225 9.225 9.136 0.089 RESID 28 (R): N 128.111 128.111 128.587 -0.476 RESID 28 (R): HA 4.029 4.029 4.387 -0.358 RESID 28 (R): CA 56.030 56.030 55.336 0.695 RESID 28 (R): CB 30.085 30.085 30.399 -0.314 RESID 28 (R): H 8.598 8.598 8.849 -0.251 RESID 29 (V): N 125.854 125.854 126.807 -0.953 RESID 29 (V): HA 3.812 3.812 4.406 -0.594 RESID 29 (V): CA 60.972 60.972 59.637 1.335 RESID 29 (V): CB 30.479 30.479 33.990 -3.511 RESID 29 (V): H 8.227 8.227 7.917 0.310 RESID 30 (G): N 112.077 112.077 116.520 -4.443 RESID 30 (G): CA 45.457 45.457 45.430 0.027 RESID 30 (G): H 8.228 8.228 8.274 -0.046 RESID 31 (S): N 116.389 116.389 112.842 3.547 RESID 31 (S): HA 4.412 4.412 4.194 0.218 RESID 31 (S): CA 57.774 57.774 60.023 -2.249 RESID 31 (S): CB 63.531 63.531 62.553 0.978 RESID 31 (S): H 8.846 8.846 8.734 0.112 RESID 32 (D): N 117.859 117.859 118.564 -0.705 RESID 32 (D): HA 4.710 4.710 4.809 -0.099 RESID 32 (D): CA 54.633 54.633 54.603 0.029 RESID 32 (D): CB 43.282 43.282 42.239 1.044 RESID 32 (D): H 8.170 8.170 8.107 0.063 RESID 33 (H): N 112.292 112.292 116.636 -4.344 RESID 33 (H): HA 4.873 4.873 4.620 0.253 RESID 33 (H): CA 55.121 55.121 55.804 -0.684 RESID 33 (H): CB 29.058 29.058 32.224 -3.166 RESID 33 (H): H 7.414 7.414 7.854 -0.440 RESID 34 (S): N 113.513 113.513 114.991 -1.478 RESID 34 (S): HA 4.833 4.833 4.676 0.157 RESID 34 (S): CA 56.411 56.411 57.633 -1.222 RESID 34 (S): CB 66.064 66.064 64.620 1.444 RESID 34 (S): H 8.231 8.231 7.777 0.454 RESID 35 (Y): N 117.665 117.665 121.744 -4.079 RESID 35 (Y): HA 5.053 5.053 4.878 0.175 RESID 35 (Y): CA 54.855 54.855 56.665 -1.810 RESID 35 (Y): CB 43.014 43.014 41.974 1.040 RESID 35 (Y): H 8.550 8.550 9.076 -0.526 RESID 36 (L): N 125.141 125.141 125.915 -0.774 RESID 36 (L): HA 4.695 4.695 4.539 0.156 RESID 36 (L): CA 54.334 54.334 54.738 -0.404 RESID 36 (L): CB 41.134 41.134 42.656 -1.522 RESID 36 (L): H 8.727 8.727 8.975 -0.248 RESID 37 (I): N 128.082 128.082 127.377 0.705 RESID 37 (I): HA 4.607 4.607 5.291 -0.684 RESID 37 (I): CA 57.248 57.248 58.264 -1.016 RESID 37 (I): CB 36.877 36.877 39.412 -2.535 RESID 37 (I): H 8.784 8.784 8.799 -0.015 RESID 38 (R): N 123.179 123.179 123.985 -0.806 RESID 38 (R): HA 4.899 4.899 4.838 0.061 RESID 38 (R): CA 53.903 53.903 53.911 -0.008 RESID 38 (R): CB 30.846 30.846 34.160 -3.314 RESID 38 (R): H 8.969 8.969 8.859 0.110 RESID 39 (A): N 121.356 121.356 124.235 -2.879 RESID 39 (A): HA 5.484 5.484 5.301 0.183 RESID 39 (A): CA 49.469 49.469 50.042 -0.573 RESID 39 (A): CB 23.163 23.163 22.165 0.999 RESID 39 (A): H 8.351 8.351 8.515 -0.164 RESID 40 (T): N 112.928 112.928 114.108 -1.180 RESID 40 (T): HA 4.579 4.579 4.357 0.222 RESID 40 (T): CA 60.520 60.520 60.606 -0.086 RESID 40 (T): CB 71.257 71.257 69.502 1.755 RESID 40 (T): H 8.937 8.937 8.107 0.830 RESID 41 (V): N 116.259 116.259 119.101 -2.842 RESID 41 (V): HA 3.725 3.725 3.916 -0.191 RESID 41 (V): CA 65.196 65.196 64.766 0.430 RESID 41 (V): CB 31.015 31.015 31.949 -0.934 RESID 41 (V): H 8.803 8.803 8.409 0.394 RESID 42 (S): N 112.207 112.207 113.685 -1.478 RESID 42 (S): HA 4.574 4.574 4.512 0.062 RESID 42 (S): CA 56.921 56.921 57.730 -0.809 RESID 42 (S): CB 62.406 62.406 62.693 -0.287 RESID 42 (S): H 7.437 7.437 7.887 -0.450 RESID 43 (C): N 111.198 111.198 119.155 -7.957 RESID 43 (C): HA 4.306 4.306 4.211 0.095 RESID 43 (C): CA 53.508 53.508 59.707 -6.199 RESID 43 (C): CB 31.318 31.318 26.261 5.057 RESID 43 (C): H 7.992 7.992 7.919 0.073 RESID 44 (G): N 107.572 107.572 115.482 -7.910 RESID 44 (G): CA 45.624 45.624 44.755 0.869 RESID 44 (G): H 8.260 8.260 8.233 0.027 RESID 45 (L): N 128.666 128.666 125.369 3.297 RESID 45 (L): HA 5.513 5.513 4.272 1.241 RESID 45 (L): CA 53.520 53.520 56.183 -2.663 RESID 45 (L): CB 44.660 44.660 42.185 2.475 RESID 45 (L): H 8.872 8.872 8.599 0.273 RESID 46 (S): N 112.566 112.566 116.022 -3.456 RESID 46 (S): HA 4.450 4.450 4.646 -0.196 RESID 46 (S): CA 57.131 57.131 57.368 -0.237 RESID 46 (S): CB 65.678 65.678 65.767 -0.089 RESID 46 (S): H 8.842 8.842 8.141 0.701 RESID 47 (L): N 122.920 122.920 123.393 -0.473 RESID 47 (L): HA 4.371 4.371 4.883 -0.512 RESID 47 (L): CA 53.414 53.414 53.926 -0.512 RESID 47 (L): CB 42.524 42.524 44.013 -1.489 RESID 47 (L): H 8.725 8.725 8.539 0.186 RESID 48 (N): N 124.391 124.391 124.925 -0.534 RESID 48 (N): HA 4.329 4.329 4.756 -0.427 RESID 48 (N): CA 51.800 51.800 53.460 -1.660 RESID 48 (N): CB 40.404 40.404 38.663 1.740 RESID 48 (N): H 8.244 8.244 8.424 -0.180 RESID 49 (P): HA 4.400 4.400 4.486 -0.086 RESID 49 (P): CA 64.435 64.435 64.883 -0.448 RESID 49 (P): CB 31.733 31.733 32.058 -0.325 RESID 50 (S): N 111.068 111.068 112.110 -1.042 RESID 50 (S): HA 4.650 4.650 4.330 0.320 RESID 50 (S): CA 58.921 58.921 59.906 -0.985 RESID 50 (S): CB 63.136 63.136 63.382 -0.246 RESID 50 (S): H 7.503 7.503 8.348 -0.845 RESID 51 (Q): N 120.950 120.950 118.265 2.685 RESID 51 (Q): HA 4.675 4.675 4.574 0.101 RESID 51 (Q): CA 55.021 55.021 54.535 0.486 RESID 51 (Q): CB 33.062 33.062 31.937 1.125 RESID 51 (Q): H 8.227 8.227 7.300 0.927 RESID 52 (S): N 111.494 111.494 114.165 -2.671 RESID 52 (S): HA 4.491 4.491 4.556 -0.065 RESID 52 (S): CA 56.428 56.428 57.440 -1.012 RESID 52 (S): CB 65.576 65.576 65.081 0.495 RESID 52 (S): H 7.640 7.640 8.331 -0.691 RESID 53 (F): N 120.440 120.440 121.558 -1.118 RESID 53 (F): HA 4.406 4.406 4.033 0.373 RESID 53 (F): CA 60.287 60.287 58.934 1.353 RESID 53 (F): CB 39.905 39.905 39.092 0.813 RESID 53 (F): H 8.275 8.275 8.235 0.040 RESID 54 (I): N 117.110 117.110 118.694 -1.584 RESID 54 (I): HA 4.639 4.639 4.602 0.037 RESID 54 (I): CA 59.721 59.721 60.150 -0.429 RESID 54 (I): CB 41.361 41.361 41.742 -0.381 RESID 54 (I): H 8.445 8.445 8.380 0.065 RESID 55 (N): N 113.121 113.121 118.660 -5.539 RESID 55 (N): HA 4.289 4.289 4.415 -0.126 RESID 55 (N): CA 54.121 54.121 54.366 -0.245 RESID 55 (N): CB 37.095 37.095 37.598 -0.503 RESID 55 (N): H 8.889 8.889 9.180 -0.291 RESID 56 (G): N 107.932 107.932 102.588 5.344 RESID 56 (G): CA 45.800 45.800 45.161 0.639 RESID 56 (G): H 8.893 8.893 8.558 0.335 RESID 57 (E): N 119.260 119.260 121.547 -2.287 RESID 57 (E): HA 4.560 4.560 4.594 -0.034 RESID 57 (E): CA 55.671 55.671 57.739 -2.068 RESID 57 (E): CB 30.016 30.016 30.433 -0.417 RESID 57 (E): H 7.594 7.594 7.983 -0.389 RESID 58 (S): N 109.893 109.893 112.437 -2.544 RESID 58 (S): HA 2.958 2.958 4.133 -1.175 RESID 58 (S): CA 56.966 56.966 57.273 -0.307 RESID 58 (S): CB 64.747 64.747 65.484 -0.736 RESID 58 (S): H 8.219 8.219 8.875 -0.656 RESID 59 (L): N 120.210 120.210 121.221 -1.011 RESID 59 (L): HA 5.089 5.089 5.079 0.010 RESID 59 (L): CA 52.828 52.828 53.542 -0.715 RESID 59 (L): CB 46.525 46.525 45.335 1.190 RESID 59 (L): H 7.628 7.628 8.220 -0.592 RESID 60 (A): N 127.751 127.751 125.599 2.152 RESID 60 (A): HA 4.671 4.671 4.597 0.074 RESID 60 (A): CA 50.721 50.721 51.228 -0.507 RESID 60 (A): CB 23.163 23.163 22.272 0.891 RESID 60 (A): H 9.310 9.310 8.796 0.514 RESID 61 (S): N 114.104 114.104 115.899 -1.795 RESID 61 (S): HA 4.618 4.618 4.344 0.274 RESID 61 (S): CA 58.021 58.021 59.322 -1.301 RESID 61 (S): CB 63.134 63.134 63.533 -0.399 RESID 61 (S): H 8.644 8.644 8.470 0.174 RESID 62 (G): N 112.403 112.403 113.071 -0.668 RESID 62 (G): CA 44.473 44.473 44.252 0.221 RESID 62 (G): H 8.094 8.094 8.354 -0.260 RESID 63 (G): N 108.718 108.718 109.169 -0.451 RESID 63 (G): CA 43.971 43.971 45.136 -1.165 RESID 63 (G): H 7.960 7.960 7.664 0.296 RESID 64 (R): N 122.466 122.466 119.899 2.567 RESID 64 (R): HA 5.018 5.018 4.667 0.351 RESID 64 (R): CA 54.717 54.717 54.832 -0.115 RESID 64 (R): CB 31.111 31.111 32.502 -1.391 RESID 64 (R): H 8.687 8.687 8.348 0.339 N HA C CA CB H RESID 3 (T): 1.330 -0.343 ----- 2.015 -2.382 0.281 RESID 4 (A): 4.634 -0.136 ----- -0.950 0.697 0.464 RESID 5 (N): -2.899 0.057 ----- -1.085 -0.788 -0.270 RESID 6 (I): -2.745 0.175 ----- -3.225 -2.641 0.040 RESID 7 (L): 1.092 0.038 ----- -0.688 -0.639 0.151 RESID 8 (N): -2.539 -0.332 ----- -1.006 -0.280 0.067 RESID 9 (I): 0.355 -0.109 ----- 0.282 0.146 -0.048 RESID 10 (N): 1.257 0.173 ----- -0.598 0.009 -0.543 RESID 11 (E): -3.791 -0.359 ----- 0.492 -1.179 -0.085 RESID 12 (V): 0.809 -0.278 ----- -0.269 -0.625 -1.064 RESID 13 (V): -3.396 -0.017 ----- -0.585 -0.697 -0.230 RESID 14 (I): -1.823 -0.035 ----- 0.456 0.643 0.149 RESID 15 (A): 0.376 -0.155 ----- 0.953 0.780 -0.134 RESID 16 (T): 1.421 0.482 ----- -1.180 -0.760 0.138 RESID 17 (G): -0.015 ----- ----- 1.157 ----- -0.263 RESID 18 (C): 1.222 0.226 ----- -4.818 11.542 0.017 RESID 19 (V): 3.205 -0.655 ----- -0.059 -0.645 0.081 RESID 20 (P): ----- -0.473 ----- 0.010 -0.391 ----- RESID 21 (A): 5.233 -0.239 ----- 0.722 -1.111 0.089 RESID 22 (G): 2.535 ----- ----- 0.362 ----- -0.852 RESID 23 (G): 2.501 ----- ----- 0.368 ----- 0.417 RESID 24 (N): -0.974 0.586 ----- -0.494 0.648 -0.064 RESID 25 (L): -2.205 -0.429 ----- 0.344 3.139 -0.049 RESID 26 (I): 3.597 0.491 ----- -0.534 -0.913 -0.037 RESID 27 (I): 0.339 -0.187 ----- 0.484 0.545 0.089 RESID 28 (R): -0.476 -0.358 ----- 0.695 -0.314 -0.251 RESID 29 (V): -0.953 -0.594 ----- 1.335 -3.511 0.310 RESID 30 (G): -4.443 ----- ----- 0.027 ----- -0.046 RESID 31 (S): 3.547 0.218 ----- -2.249 0.978 0.112 RESID 32 (D): -0.705 -0.099 ----- 0.029 1.044 0.063 RESID 33 (H): -4.344 0.253 ----- -0.684 -3.166 -0.440 RESID 34 (S): -1.478 0.157 ----- -1.222 1.444 0.454 RESID 35 (Y): -4.079 0.175 ----- -1.810 1.040 -0.526 RESID 36 (L): -0.774 0.156 ----- -0.404 -1.522 -0.248 RESID 37 (I): 0.705 -0.684 ----- -1.016 -2.535 -0.015 RESID 38 (R): -0.806 0.061 ----- -0.008 -3.314 0.110 RESID 39 (A): -2.879 0.183 ----- -0.573 0.999 -0.164 RESID 40 (T): -1.180 0.222 ----- -0.086 1.755 0.830 RESID 41 (V): -2.842 -0.191 ----- 0.430 -0.934 0.394 RESID 42 (S): -1.478 0.062 ----- -0.809 -0.287 -0.450 RESID 43 (C): -7.957 0.095 ----- -6.199 5.057 0.073 RESID 44 (G): -7.910 ----- ----- 0.869 ----- 0.027 RESID 45 (L): 3.297 1.241 ----- -2.663 2.475 0.273 RESID 46 (S): -3.456 -0.196 ----- -0.237 -0.089 0.701 RESID 47 (L): -0.473 -0.512 ----- -0.512 -1.489 0.186 RESID 48 (N): -0.534 -0.427 ----- -1.660 1.740 -0.180 RESID 49 (P): ----- -0.086 ----- -0.448 -0.325 ----- RESID 50 (S): -1.042 0.320 ----- -0.985 -0.246 -0.845 RESID 51 (Q): 2.685 0.101 ----- 0.486 1.125 0.927 RESID 52 (S): -2.671 -0.065 ----- -1.012 0.495 -0.691 RESID 53 (F): -1.118 0.373 ----- 1.353 0.813 0.040 RESID 54 (I): -1.584 0.037 ----- -0.429 -0.381 0.065 RESID 55 (N): -5.539 -0.126 ----- -0.245 -0.503 -0.291 RESID 56 (G): 5.344 ----- ----- 0.639 ----- 0.335 RESID 57 (E): -2.287 -0.034 ----- -2.068 -0.417 -0.389 RESID 58 (S): -2.544 -1.175 ----- -0.307 -0.736 -0.656 RESID 59 (L): -1.011 0.010 ----- -0.715 1.190 -0.592 RESID 60 (A): 2.152 0.074 ----- -0.507 0.891 0.514 RESID 61 (S): -1.795 0.274 ----- -1.301 -0.399 0.174 RESID 62 (G): -0.668 ----- ----- 0.221 ----- -0.260 RESID 63 (G): -0.451 ----- ----- -1.165 ----- 0.296 RESID 64 (R): 2.567 0.351 ----- -0.115 -1.391 0.339 DATA CS_STAT_INFO N RMS: 2.863 ppm Count: 61 Average Difference: 0.618 +/- 2.819 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 71 Average Difference: 0.027 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.571 ppm Count: 63 Average Difference: 0.582 +/- 1.471 ppm DATA CS_STAT_INFO CB RMS: 2.546 ppm Count: 55 Average Difference: -0.260 +/- 2.556 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 61 Average Difference: 0.029 +/- 0.395 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.710 119.710 117.953 1.757 RESID 2 (C): HA 4.995 4.995 4.940 0.055 RESID 2 (C): CA 53.145 53.145 58.449 -5.303 RESID 2 (C): CB 39.052 39.052 29.611 9.441 RESID 2 (C): H 8.795 8.795 9.081 -0.286 RESID 3 (T): N 125.371 125.371 118.051 7.320 RESID 3 (T): HA 4.414 4.414 4.721 -0.307 RESID 3 (T): CA 64.657 64.657 61.909 2.748 RESID 3 (T): CB 67.799 67.799 70.604 -2.805 RESID 3 (T): H 8.661 8.661 8.428 0.233 RESID 4 (A): N 134.190 134.190 128.742 5.448 RESID 4 (A): HA 4.696 4.696 4.796 -0.100 RESID 4 (A): CA 49.089 49.089 49.986 -0.897 RESID 4 (A): CB 22.500 22.500 21.875 0.625 RESID 4 (A): H 9.399 9.399 8.589 0.810 RESID 5 (N): N 118.868 118.868 120.413 -1.545 RESID 5 (N): HA 5.501 5.501 5.466 0.035 RESID 5 (N): CA 50.594 50.594 52.284 -1.690 RESID 5 (N): CB 40.703 40.703 42.207 -1.504 RESID 5 (N): H 8.835 8.835 8.709 0.126 RESID 6 (I): N 121.385 121.385 123.796 -2.411 RESID 6 (I): HA 5.030 5.030 4.930 0.100 RESID 6 (I): CA 56.452 56.452 59.123 -2.671 RESID 6 (I): CB 35.576 35.576 39.179 -3.603 RESID 6 (I): H 8.916 8.916 9.076 -0.160 RESID 7 (L): N 127.946 127.946 126.873 1.073 RESID 7 (L): HA 5.171 5.171 5.115 0.056 RESID 7 (L): CA 52.431 52.431 53.074 -0.643 RESID 7 (L): CB 43.684 43.684 44.140 -0.456 RESID 7 (L): H 9.021 9.021 8.637 0.384 RESID 8 (N): N 115.019 115.019 117.229 -2.210 RESID 8 (N): HA 4.761 4.761 4.975 -0.214 RESID 8 (N): CA 50.116 50.116 51.119 -1.003 RESID 8 (N): CB 39.010 39.010 39.307 -0.297 RESID 8 (N): H 8.420 8.420 8.319 0.101 RESID 9 (I): N 119.750 119.750 119.248 0.502 RESID 9 (I): HA 3.968 3.968 4.030 -0.062 RESID 9 (I): CA 63.440 63.440 63.247 0.193 RESID 9 (I): CB 38.455 38.455 38.220 0.235 RESID 9 (I): H 8.603 8.603 8.361 0.242 RESID 10 (N): N 117.730 117.730 116.581 1.149 RESID 10 (N): HA 4.857 4.857 4.775 0.082 RESID 10 (N): CA 52.584 52.584 52.867 -0.283 RESID 10 (N): CB 38.816 38.816 38.447 0.369 RESID 10 (N): H 7.239 7.239 7.820 -0.581 RESID 11 (E): N 111.489 111.489 114.003 -2.514 RESID 11 (E): HA 3.492 3.492 3.876 -0.384 RESID 11 (E): CA 58.131 58.131 57.588 0.543 RESID 11 (E): CB 25.794 25.794 27.325 -1.531 RESID 11 (E): H 8.203 8.203 8.301 -0.098 RESID 12 (V): N 120.210 120.210 119.632 0.578 RESID 12 (V): HA 3.951 3.951 4.244 -0.293 RESID 12 (V): CA 61.069 61.069 60.533 0.536 RESID 12 (V): CB 32.697 32.697 32.403 0.294 RESID 12 (V): H 7.541 7.541 8.664 -1.123 RESID 13 (V): N 125.991 125.991 129.342 -3.351 RESID 13 (V): HA 3.987 3.987 4.000 -0.013 RESID 13 (V): CA 63.862 63.862 64.481 -0.619 RESID 13 (V): CB 30.944 30.944 31.012 -0.068 RESID 13 (V): H 8.488 8.488 8.675 -0.187 RESID 14 (I): N 121.875 121.875 122.974 -1.099 RESID 14 (I): HA 4.553 4.553 4.592 -0.039 RESID 14 (I): CA 61.021 61.021 60.628 0.393 RESID 14 (I): CB 39.529 39.529 38.962 0.567 RESID 14 (I): H 9.172 9.172 9.046 0.127 RESID 15 (A): N 123.505 123.505 122.858 0.647 RESID 15 (A): HA 4.578 4.578 4.806 -0.228 RESID 15 (A): CA 52.317 52.317 51.583 0.734 RESID 15 (A): CB 22.578 22.578 21.919 0.659 RESID 15 (A): H 7.921 7.921 7.977 -0.056 RESID 16 (T): N 114.399 114.399 113.010 1.389 RESID 16 (T): HA 5.662 5.662 5.436 0.226 RESID 16 (T): CA 59.540 59.540 60.047 -0.507 RESID 16 (T): CB 70.587 70.587 71.262 -0.675 RESID 16 (T): H 8.542 8.542 8.435 0.107 RESID 17 (G): N 111.198 111.198 110.981 0.217 RESID 17 (G): CA 44.935 44.935 44.107 0.828 RESID 17 (G): H 8.652 8.652 8.643 0.009 RESID 18 (C): N 121.320 121.320 118.282 3.038 RESID 18 (C): HA 4.900 4.900 4.941 -0.041 RESID 18 (C): CA 53.478 53.478 58.859 -5.381 RESID 18 (C): CB 38.950 38.950 29.761 9.189 RESID 18 (C): H 8.614 8.614 8.352 0.262 RESID 19 (V): N 131.277 131.277 125.826 5.451 RESID 19 (V): HA 3.933 3.933 4.581 -0.648 RESID 19 (V): CA 59.593 59.593 59.391 0.202 RESID 19 (V): CB 33.295 33.295 33.972 -0.677 RESID 19 (V): H 9.171 9.171 8.583 0.588 RESID 20 (P): HA 3.986 3.986 4.475 -0.489 RESID 20 (P): CA 62.240 62.240 62.840 -0.600 RESID 20 (P): CB 31.967 31.967 32.245 -0.278 RESID 21 (A): N 127.536 127.536 125.523 2.013 RESID 21 (A): HA 3.858 3.858 4.156 -0.298 RESID 21 (A): CA 53.423 53.423 53.000 0.423 RESID 21 (A): CB 17.541 17.541 18.710 -1.169 RESID 21 (A): H 8.236 8.236 8.285 -0.049 RESID 22 (G): N 114.694 114.694 112.488 2.206 RESID 22 (G): CA 45.765 45.765 45.533 0.232 RESID 22 (G): H 7.193 7.193 8.529 -1.336 RESID 23 (G): N 110.578 110.578 108.797 1.781 RESID 23 (G): CA 44.078 44.078 44.159 -0.081 RESID 23 (G): H 8.221 8.221 8.226 -0.005 RESID 24 (N): N 115.603 115.603 116.404 -0.801 RESID 24 (N): HA 5.548 5.548 5.106 0.442 RESID 24 (N): CA 51.341 51.341 52.531 -1.190 RESID 24 (N): CB 42.173 42.173 41.560 0.613 RESID 24 (N): H 8.301 8.301 8.233 0.068 RESID 25 (L): N 119.164 119.164 120.365 -1.201 RESID 25 (L): HA 4.421 4.421 4.866 -0.445 RESID 25 (L): CA 54.643 54.643 54.175 0.468 RESID 25 (L): CB 49.271 49.271 46.148 3.123 RESID 25 (L): H 8.899 8.899 8.917 -0.018 RESID 26 (I): N 126.281 126.281 123.286 2.995 RESID 26 (I): HA 4.608 4.608 4.168 0.440 RESID 26 (I): CA 60.721 60.721 61.080 -0.358 RESID 26 (I): CB 37.463 37.463 38.000 -0.537 RESID 26 (I): H 8.268 8.268 8.361 -0.093 RESID 27 (I): N 129.850 129.850 129.957 -0.107 RESID 27 (I): HA 4.143 4.143 4.236 -0.093 RESID 27 (I): CA 60.421 60.421 60.262 0.159 RESID 27 (I): CB 39.969 39.969 39.248 0.721 RESID 27 (I): H 9.225 9.225 8.964 0.261 RESID 28 (R): N 128.111 128.111 128.985 -0.874 RESID 28 (R): HA 4.029 4.029 4.444 -0.415 RESID 28 (R): CA 56.030 56.030 54.925 1.105 RESID 28 (R): CB 30.085 30.085 30.009 0.076 RESID 28 (R): H 8.598 8.598 8.807 -0.209 RESID 29 (V): N 125.854 125.854 127.664 -1.810 RESID 29 (V): HA 3.812 3.812 4.251 -0.439 RESID 29 (V): CA 60.972 60.972 61.696 -0.724 RESID 29 (V): CB 30.479 30.479 31.679 -1.200 RESID 29 (V): H 8.227 8.227 8.450 -0.223 RESID 30 (G): N 112.077 112.077 114.461 -2.384 RESID 30 (G): CA 45.457 45.457 45.706 -0.249 RESID 30 (G): H 8.228 8.228 8.182 0.046 RESID 31 (S): N 116.389 116.389 115.863 0.526 RESID 31 (S): HA 4.412 4.412 4.233 0.179 RESID 31 (S): CA 57.774 57.774 59.104 -1.330 RESID 31 (S): CB 63.531 63.531 63.207 0.324 RESID 31 (S): H 8.846 8.846 8.594 0.252 RESID 32 (D): N 117.859 117.859 117.786 0.073 RESID 32 (D): HA 4.710 4.710 4.878 -0.168 RESID 32 (D): CA 54.633 54.633 54.498 0.135 RESID 32 (D): CB 43.282 43.282 42.002 1.280 RESID 32 (D): H 8.170 8.170 8.242 -0.072 RESID 33 (H): N 112.292 112.292 116.667 -4.375 RESID 33 (H): HA 4.873 4.873 4.654 0.219 RESID 33 (H): CA 55.121 55.121 55.733 -0.612 RESID 33 (H): CB 29.058 29.058 32.804 -3.746 RESID 33 (H): H 7.414 7.414 8.067 -0.653 RESID 34 (S): N 113.513 113.513 114.758 -1.245 RESID 34 (S): HA 4.833 4.833 4.851 -0.018 RESID 34 (S): CA 56.411 56.411 57.488 -1.077 RESID 34 (S): CB 66.064 66.064 65.112 0.952 RESID 34 (S): H 8.231 8.231 7.840 0.391 RESID 35 (Y): N 117.665 117.665 121.365 -3.700 RESID 35 (Y): HA 5.053 5.053 4.587 0.466 RESID 35 (Y): CA 54.855 54.855 57.096 -2.241 RESID 35 (Y): CB 43.014 43.014 42.020 0.994 RESID 35 (Y): H 8.550 8.550 9.034 -0.484 RESID 36 (L): N 125.141 125.141 125.790 -0.649 RESID 36 (L): HA 4.695 4.695 4.765 -0.070 RESID 36 (L): CA 54.334 54.334 54.404 -0.070 RESID 36 (L): CB 41.134 41.134 42.835 -1.701 RESID 36 (L): H 8.727 8.727 8.810 -0.083 RESID 37 (I): N 128.082 128.082 128.152 -0.070 RESID 37 (I): HA 4.607 4.607 5.081 -0.474 RESID 37 (I): CA 57.248 57.248 58.325 -1.077 RESID 37 (I): CB 36.877 36.877 38.087 -1.210 RESID 37 (I): H 8.784 8.784 8.862 -0.078 RESID 38 (R): N 123.179 123.179 125.594 -2.415 RESID 38 (R): HA 4.899 4.899 4.782 0.117 RESID 38 (R): CA 53.903 53.903 54.491 -0.588 RESID 38 (R): CB 30.846 30.846 34.014 -3.168 RESID 38 (R): H 8.969 8.969 8.731 0.238 RESID 39 (A): N 121.356 121.356 120.963 0.393 RESID 39 (A): HA 5.484 5.484 4.820 0.664 RESID 39 (A): CA 49.469 49.469 51.276 -1.807 RESID 39 (A): CB 23.163 23.163 22.106 1.057 RESID 39 (A): H 8.351 8.351 8.527 -0.176 RESID 40 (T): N 112.928 112.928 112.325 0.603 RESID 40 (T): HA 4.579 4.579 4.425 0.154 RESID 40 (T): CA 60.520 60.520 60.592 -0.072 RESID 40 (T): CB 71.257 71.257 70.136 1.121 RESID 40 (T): H 8.937 8.937 8.095 0.842 RESID 41 (V): N 116.259 116.259 119.429 -3.170 RESID 41 (V): HA 3.725 3.725 3.835 -0.110 RESID 41 (V): CA 65.196 65.196 64.694 0.503 RESID 41 (V): CB 31.015 31.015 31.689 -0.674 RESID 41 (V): H 8.803 8.803 8.573 0.230 RESID 42 (S): N 112.207 112.207 114.797 -2.590 RESID 42 (S): HA 4.574 4.574 4.478 0.096 RESID 42 (S): CA 56.921 56.921 60.786 -3.865 RESID 42 (S): CB 62.406 62.406 64.979 -2.573 RESID 42 (S): H 7.437 7.437 7.653 -0.216 RESID 43 (C): N 111.198 111.198 119.329 -8.131 RESID 43 (C): HA 4.306 4.306 4.630 -0.324 RESID 43 (C): CA 53.508 53.508 58.100 -4.592 RESID 43 (C): CB 31.318 31.318 26.929 4.389 RESID 43 (C): H 7.992 7.992 7.845 0.147 RESID 44 (G): N 107.572 107.572 108.316 -0.744 RESID 44 (G): CA 45.624 45.624 44.680 0.944 RESID 44 (G): H 8.260 8.260 7.833 0.427 RESID 45 (L): N 128.666 128.666 119.293 9.373 RESID 45 (L): HA 5.513 5.513 5.235 0.278 RESID 45 (L): CA 53.520 53.520 54.033 -0.513 RESID 45 (L): CB 44.660 44.660 45.543 -0.883 RESID 45 (L): H 8.872 8.872 8.329 0.543 RESID 46 (S): N 112.566 112.566 116.066 -3.500 RESID 46 (S): HA 4.450 4.450 4.761 -0.311 RESID 46 (S): CA 57.131 57.131 57.472 -0.341 RESID 46 (S): CB 65.678 65.678 65.599 0.079 RESID 46 (S): H 8.842 8.842 8.493 0.349 RESID 47 (L): N 122.920 122.920 122.490 0.430 RESID 47 (L): HA 4.371 4.371 4.923 -0.552 RESID 47 (L): CA 53.414 53.414 53.651 -0.237 RESID 47 (L): CB 42.524 42.524 44.642 -2.118 RESID 47 (L): H 8.725 8.725 8.472 0.253 RESID 48 (N): N 124.391 124.391 125.152 -0.761 RESID 48 (N): HA 4.329 4.329 4.809 -0.480 RESID 48 (N): CA 51.800 51.800 53.507 -1.707 RESID 48 (N): CB 40.404 40.404 39.398 1.006 RESID 48 (N): H 8.244 8.244 7.964 0.280 RESID 49 (P): HA 4.400 4.400 4.421 -0.021 RESID 49 (P): CA 64.435 64.435 64.645 -0.210 RESID 49 (P): CB 31.733 31.733 32.147 -0.414 RESID 50 (S): N 111.068 111.068 113.641 -2.573 RESID 50 (S): HA 4.650 4.650 4.165 0.485 RESID 50 (S): CA 58.921 58.921 59.560 -0.639 RESID 50 (S): CB 63.136 63.136 63.480 -0.344 RESID 50 (S): H 7.503 7.503 8.536 -1.033 RESID 51 (Q): N 120.950 120.950 119.057 1.893 RESID 51 (Q): HA 4.675 4.675 4.541 0.134 RESID 51 (Q): CA 55.021 55.021 54.870 0.152 RESID 51 (Q): CB 33.062 33.062 31.731 1.331 RESID 51 (Q): H 8.227 8.227 7.205 1.022 RESID 52 (S): N 111.494 111.494 114.169 -2.675 RESID 52 (S): HA 4.491 4.491 4.634 -0.143 RESID 52 (S): CA 56.428 56.428 57.551 -1.123 RESID 52 (S): CB 65.576 65.576 65.123 0.453 RESID 52 (S): H 7.640 7.640 8.169 -0.529 RESID 53 (F): N 120.440 120.440 123.025 -2.585 RESID 53 (F): HA 4.406 4.406 4.213 0.193 RESID 53 (F): CA 60.287 60.287 59.497 0.790 RESID 53 (F): CB 39.905 39.905 38.950 0.954 RESID 53 (F): H 8.275 8.275 8.293 -0.018 RESID 54 (I): N 117.110 117.110 118.755 -1.645 RESID 54 (I): HA 4.639 4.639 4.568 0.071 RESID 54 (I): CA 59.721 59.721 60.146 -0.425 RESID 54 (I): CB 41.361 41.361 41.818 -0.457 RESID 54 (I): H 8.445 8.445 7.742 0.703 RESID 55 (N): N 113.121 113.121 118.988 -5.867 RESID 55 (N): HA 4.289 4.289 4.410 -0.121 RESID 55 (N): CA 54.121 54.121 54.328 -0.207 RESID 55 (N): CB 37.095 37.095 37.556 -0.461 RESID 55 (N): H 8.889 8.889 9.197 -0.308 RESID 56 (G): N 107.932 107.932 102.395 5.537 RESID 56 (G): CA 45.800 45.800 45.103 0.697 RESID 56 (G): H 8.893 8.893 8.533 0.360 RESID 57 (E): N 119.260 119.260 121.763 -2.503 RESID 57 (E): HA 4.560 4.560 4.488 0.072 RESID 57 (E): CA 55.671 55.671 57.970 -2.299 RESID 57 (E): CB 30.016 30.016 30.302 -0.285 RESID 57 (E): H 7.594 7.594 8.047 -0.453 RESID 58 (S): N 109.893 109.893 113.841 -3.948 RESID 58 (S): HA 2.958 2.958 4.300 -1.342 RESID 58 (S): CA 56.966 56.966 57.112 -0.146 RESID 58 (S): CB 64.747 64.747 65.609 -0.862 RESID 58 (S): H 8.219 8.219 8.729 -0.510 RESID 59 (L): N 120.210 120.210 121.699 -1.489 RESID 59 (L): HA 5.089 5.089 5.133 -0.044 RESID 59 (L): CA 52.828 52.828 53.316 -0.488 RESID 59 (L): CB 46.525 46.525 45.392 1.133 RESID 59 (L): H 7.628 7.628 8.261 -0.633 RESID 60 (A): N 127.751 127.751 125.766 1.985 RESID 60 (A): HA 4.671 4.671 4.608 0.063 RESID 60 (A): CA 50.721 50.721 51.506 -0.785 RESID 60 (A): CB 23.163 23.163 22.387 0.776 RESID 60 (A): H 9.310 9.310 8.826 0.484 RESID 61 (S): N 114.104 114.104 115.664 -1.560 RESID 61 (S): HA 4.618 4.618 4.650 -0.032 RESID 61 (S): CA 58.021 58.021 57.632 0.389 RESID 61 (S): CB 63.134 63.134 63.836 -0.702 RESID 61 (S): H 8.644 8.644 8.410 0.234 RESID 62 (G): N 112.403 112.403 113.732 -1.329 RESID 62 (G): CA 44.473 44.473 44.821 -0.348 RESID 62 (G): H 8.094 8.094 8.699 -0.605 RESID 63 (G): N 108.718 108.718 108.586 0.132 RESID 63 (G): CA 43.971 43.971 44.816 -0.845 RESID 63 (G): H 7.960 7.960 7.623 0.337 RESID 64 (R): N 122.466 122.466 122.090 0.376 RESID 64 (R): HA 5.018 5.018 4.764 0.254 RESID 64 (R): CA 54.717 54.717 54.933 -0.216 RESID 64 (R): CB 31.111 31.111 32.792 -1.681 RESID 64 (R): H 8.687 8.687 8.212 0.475 N HA C CA CB H RESID 3 (T): 7.320 -0.307 ----- 2.748 -2.805 0.233 RESID 4 (A): 5.448 -0.100 ----- -0.897 0.625 0.810 RESID 5 (N): -1.545 0.035 ----- -1.690 -1.504 0.126 RESID 6 (I): -2.411 0.100 ----- -2.671 -3.603 -0.160 RESID 7 (L): 1.073 0.056 ----- -0.643 -0.456 0.384 RESID 8 (N): -2.210 -0.214 ----- -1.003 -0.297 0.101 RESID 9 (I): 0.502 -0.062 ----- 0.193 0.235 0.242 RESID 10 (N): 1.149 0.082 ----- -0.283 0.369 -0.581 RESID 11 (E): -2.514 -0.384 ----- 0.543 -1.531 -0.098 RESID 12 (V): 0.578 -0.293 ----- 0.536 0.294 -1.123 RESID 13 (V): -3.351 -0.013 ----- -0.619 -0.068 -0.187 RESID 14 (I): -1.099 -0.039 ----- 0.393 0.567 0.127 RESID 15 (A): 0.647 -0.228 ----- 0.734 0.659 -0.056 RESID 16 (T): 1.389 0.226 ----- -0.507 -0.675 0.107 RESID 17 (G): 0.217 ----- ----- 0.828 ----- 0.009 RESID 18 (C): 3.038 -0.041 ----- -5.381 9.189 0.262 RESID 19 (V): 5.451 -0.648 ----- 0.202 -0.677 0.588 RESID 20 (P): ----- -0.489 ----- -0.600 -0.278 ----- RESID 21 (A): 2.013 -0.298 ----- 0.423 -1.169 -0.049 RESID 22 (G): 2.206 ----- ----- 0.232 ----- -1.336 RESID 23 (G): 1.781 ----- ----- -0.081 ----- -0.005 RESID 24 (N): -0.801 0.442 ----- -1.190 0.613 0.068 RESID 25 (L): -1.201 -0.445 ----- 0.468 3.123 -0.018 RESID 26 (I): 2.995 0.440 ----- -0.358 -0.537 -0.093 RESID 27 (I): -0.107 -0.093 ----- 0.159 0.721 0.261 RESID 28 (R): -0.874 -0.415 ----- 1.105 0.076 -0.209 RESID 29 (V): -1.810 -0.439 ----- -0.724 -1.200 -0.223 RESID 30 (G): -2.384 ----- ----- -0.249 ----- 0.046 RESID 31 (S): 0.526 0.179 ----- -1.330 0.324 0.252 RESID 32 (D): 0.073 -0.168 ----- 0.135 1.280 -0.072 RESID 33 (H): -4.375 0.219 ----- -0.612 -3.746 -0.653 RESID 34 (S): -1.245 -0.018 ----- -1.077 0.952 0.391 RESID 35 (Y): -3.700 0.466 ----- -2.241 0.994 -0.484 RESID 36 (L): -0.649 -0.070 ----- -0.070 -1.701 -0.083 RESID 37 (I): -0.070 -0.474 ----- -1.077 -1.210 -0.078 RESID 38 (R): -2.415 0.117 ----- -0.588 -3.168 0.238 RESID 39 (A): 0.393 0.664 ----- -1.807 1.057 -0.176 RESID 40 (T): 0.603 0.154 ----- -0.072 1.121 0.842 RESID 41 (V): -3.170 -0.110 ----- 0.503 -0.674 0.230 RESID 42 (S): -2.590 0.096 ----- -3.865 -2.573 -0.216 RESID 43 (C): -8.131 -0.324 ----- -4.592 4.389 0.147 RESID 44 (G): -0.744 ----- ----- 0.944 ----- 0.427 RESID 45 (L): 9.373 0.278 ----- -0.513 -0.883 0.543 RESID 46 (S): -3.500 -0.311 ----- -0.341 0.079 0.349 RESID 47 (L): 0.430 -0.552 ----- -0.237 -2.118 0.253 RESID 48 (N): -0.761 -0.480 ----- -1.707 1.006 0.280 RESID 49 (P): ----- -0.021 ----- -0.210 -0.414 ----- RESID 50 (S): -2.573 0.485 ----- -0.639 -0.344 -1.033 RESID 51 (Q): 1.893 0.134 ----- 0.152 1.331 1.022 RESID 52 (S): -2.675 -0.143 ----- -1.123 0.453 -0.529 RESID 53 (F): -2.585 0.193 ----- 0.790 0.954 -0.018 RESID 54 (I): -1.645 0.071 ----- -0.425 -0.457 0.703 RESID 55 (N): -5.867 -0.121 ----- -0.207 -0.461 -0.308 RESID 56 (G): 5.537 ----- ----- 0.697 ----- 0.360 RESID 57 (E): -2.503 0.072 ----- -2.299 -0.285 -0.453 RESID 58 (S): -3.948 -1.342 ----- -0.146 -0.862 -0.510 RESID 59 (L): -1.489 -0.044 ----- -0.488 1.133 -0.633 RESID 60 (A): 1.985 0.063 ----- -0.785 0.776 0.484 RESID 61 (S): -1.560 -0.032 ----- 0.389 -0.702 0.234 RESID 62 (G): -1.329 ----- ----- -0.348 ----- -0.605 RESID 63 (G): 0.132 ----- ----- -0.845 ----- 0.337 RESID 64 (R): 0.376 0.254 ----- -0.216 -1.681 0.475 DATA CS_STAT_INFO N RMS: 2.990 ppm Count: 61 Average Difference: 0.311 +/- 2.999 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 71 Average Difference: 0.060 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.531 ppm Count: 63 Average Difference: 0.601 +/- 1.419 ppm DATA CS_STAT_INFO CB RMS: 2.305 ppm Count: 55 Average Difference: -0.103 +/- 2.324 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 61 Average Difference: -0.011 +/- 0.459 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.710 119.710 117.670 2.040 RESID 2 (C): HA 4.995 4.995 5.236 -0.241 RESID 2 (C): CA 53.145 53.145 58.181 -5.036 RESID 2 (C): CB 39.052 39.052 30.983 8.069 RESID 2 (C): H 8.795 8.795 9.137 -0.342 RESID 3 (T): N 125.371 125.371 117.639 7.732 RESID 3 (T): HA 4.414 4.414 4.618 -0.204 RESID 3 (T): CA 64.657 64.657 62.081 2.576 RESID 3 (T): CB 67.799 67.799 70.604 -2.805 RESID 3 (T): H 8.661 8.661 8.880 -0.219 RESID 4 (A): N 134.190 134.190 128.348 5.842 RESID 4 (A): HA 4.696 4.696 4.788 -0.092 RESID 4 (A): CA 49.089 49.089 50.147 -1.058 RESID 4 (A): CB 22.500 22.500 21.885 0.615 RESID 4 (A): H 9.399 9.399 8.635 0.764 RESID 5 (N): N 118.868 118.868 120.273 -1.405 RESID 5 (N): HA 5.501 5.501 5.441 0.060 RESID 5 (N): CA 50.594 50.594 52.290 -1.696 RESID 5 (N): CB 40.703 40.703 42.621 -1.918 RESID 5 (N): H 8.835 8.835 8.740 0.095 RESID 6 (I): N 121.385 121.385 123.802 -2.417 RESID 6 (I): HA 5.030 5.030 4.926 0.104 RESID 6 (I): CA 56.452 56.452 59.135 -2.683 RESID 6 (I): CB 35.576 35.576 39.108 -3.531 RESID 6 (I): H 8.916 8.916 9.045 -0.129 RESID 7 (L): N 127.946 127.946 126.630 1.316 RESID 7 (L): HA 5.171 5.171 5.122 0.049 RESID 7 (L): CA 52.431 52.431 53.042 -0.611 RESID 7 (L): CB 43.684 43.684 44.313 -0.629 RESID 7 (L): H 9.021 9.021 8.673 0.348 RESID 8 (N): N 115.019 115.019 117.324 -2.305 RESID 8 (N): HA 4.761 4.761 4.944 -0.183 RESID 8 (N): CA 50.116 50.116 51.018 -0.902 RESID 8 (N): CB 39.010 39.010 39.333 -0.323 RESID 8 (N): H 8.420 8.420 8.267 0.153 RESID 9 (I): N 119.750 119.750 119.431 0.319 RESID 9 (I): HA 3.968 3.968 4.010 -0.042 RESID 9 (I): CA 63.440 63.440 63.108 0.333 RESID 9 (I): CB 38.455 38.455 38.273 0.182 RESID 9 (I): H 8.603 8.603 8.526 0.077 RESID 10 (N): N 117.730 117.730 116.455 1.275 RESID 10 (N): HA 4.857 4.857 4.675 0.182 RESID 10 (N): CA 52.584 52.584 53.147 -0.563 RESID 10 (N): CB 38.816 38.816 38.866 -0.050 RESID 10 (N): H 7.239 7.239 7.770 -0.531 RESID 11 (E): N 111.489 111.489 114.805 -3.316 RESID 11 (E): HA 3.492 3.492 3.854 -0.362 RESID 11 (E): CA 58.131 58.131 57.689 0.442 RESID 11 (E): CB 25.794 25.794 27.212 -1.418 RESID 11 (E): H 8.203 8.203 8.312 -0.109 RESID 12 (V): N 120.210 120.210 119.832 0.378 RESID 12 (V): HA 3.951 3.951 4.210 -0.259 RESID 12 (V): CA 61.069 61.069 61.560 -0.491 RESID 12 (V): CB 32.697 32.697 32.806 -0.109 RESID 12 (V): H 7.541 7.541 8.611 -1.070 RESID 13 (V): N 125.991 125.991 129.452 -3.461 RESID 13 (V): HA 3.987 3.987 3.986 0.001 RESID 13 (V): CA 63.862 63.862 64.429 -0.567 RESID 13 (V): CB 30.944 30.944 31.492 -0.548 RESID 13 (V): H 8.488 8.488 8.658 -0.170 RESID 14 (I): N 121.875 121.875 123.290 -1.415 RESID 14 (I): HA 4.553 4.553 4.597 -0.044 RESID 14 (I): CA 61.021 61.021 60.680 0.341 RESID 14 (I): CB 39.529 39.529 38.808 0.721 RESID 14 (I): H 9.172 9.172 8.995 0.177 RESID 15 (A): N 123.505 123.505 122.471 1.034 RESID 15 (A): HA 4.578 4.578 4.814 -0.236 RESID 15 (A): CA 52.317 52.317 51.524 0.793 RESID 15 (A): CB 22.578 22.578 21.977 0.601 RESID 15 (A): H 7.921 7.921 7.976 -0.055 RESID 16 (T): N 114.399 114.399 112.886 1.513 RESID 16 (T): HA 5.662 5.662 5.339 0.323 RESID 16 (T): CA 59.540 59.540 60.015 -0.475 RESID 16 (T): CB 70.587 70.587 71.165 -0.578 RESID 16 (T): H 8.542 8.542 8.538 0.004 RESID 17 (G): N 111.198 111.198 111.692 -0.494 RESID 17 (G): CA 44.935 44.935 43.663 1.272 RESID 17 (G): H 8.652 8.652 8.694 -0.042 RESID 18 (C): N 121.320 121.320 119.819 1.501 RESID 18 (C): HA 4.900 4.900 5.045 -0.145 RESID 18 (C): CA 53.478 53.478 58.383 -4.905 RESID 18 (C): CB 38.950 38.950 28.017 10.933 RESID 18 (C): H 8.614 8.614 8.555 0.059 RESID 19 (V): N 131.277 131.277 128.558 2.719 RESID 19 (V): HA 3.933 3.933 4.597 -0.664 RESID 19 (V): CA 59.593 59.593 58.774 0.819 RESID 19 (V): CB 33.295 33.295 33.792 -0.497 RESID 19 (V): H 9.171 9.171 8.750 0.421 RESID 20 (P): HA 3.986 3.986 4.510 -0.524 RESID 20 (P): CA 62.240 62.240 61.974 0.266 RESID 20 (P): CB 31.967 31.967 32.460 -0.493 RESID 21 (A): N 127.536 127.536 124.199 3.337 RESID 21 (A): HA 3.858 3.858 4.010 -0.152 RESID 21 (A): CA 53.423 53.423 53.382 0.041 RESID 21 (A): CB 17.541 17.541 18.484 -0.943 RESID 21 (A): H 8.236 8.236 8.203 0.033 RESID 22 (G): N 114.694 114.694 112.712 1.982 RESID 22 (G): CA 45.765 45.765 45.462 0.302 RESID 22 (G): H 7.193 7.193 8.298 -1.105 RESID 23 (G): N 110.578 110.578 107.523 3.055 RESID 23 (G): CA 44.078 44.078 43.881 0.197 RESID 23 (G): H 8.221 8.221 8.247 -0.026 RESID 24 (N): N 115.603 115.603 116.368 -0.765 RESID 24 (N): HA 5.548 5.548 5.203 0.345 RESID 24 (N): CA 51.341 51.341 52.577 -1.236 RESID 24 (N): CB 42.173 42.173 41.654 0.519 RESID 24 (N): H 8.301 8.301 8.280 0.021 RESID 25 (L): N 119.164 119.164 120.361 -1.197 RESID 25 (L): HA 4.421 4.421 4.849 -0.428 RESID 25 (L): CA 54.643 54.643 54.448 0.195 RESID 25 (L): CB 49.271 49.271 46.073 3.198 RESID 25 (L): H 8.899 8.899 8.933 -0.034 RESID 26 (I): N 126.281 126.281 123.232 3.049 RESID 26 (I): HA 4.608 4.608 4.116 0.492 RESID 26 (I): CA 60.721 60.721 61.347 -0.626 RESID 26 (I): CB 37.463 37.463 38.010 -0.547 RESID 26 (I): H 8.268 8.268 8.390 -0.122 RESID 27 (I): N 129.850 129.850 129.291 0.559 RESID 27 (I): HA 4.143 4.143 4.396 -0.253 RESID 27 (I): CA 60.421 60.421 59.964 0.457 RESID 27 (I): CB 39.969 39.969 40.121 -0.152 RESID 27 (I): H 9.225 9.225 8.796 0.429 RESID 28 (R): N 128.111 128.111 128.021 0.090 RESID 28 (R): HA 4.029 4.029 4.478 -0.449 RESID 28 (R): CA 56.030 56.030 55.608 0.422 RESID 28 (R): CB 30.085 30.085 31.111 -1.026 RESID 28 (R): H 8.598 8.598 8.672 -0.074 RESID 29 (V): N 125.854 125.854 125.661 0.193 RESID 29 (V): HA 3.812 3.812 4.350 -0.538 RESID 29 (V): CA 60.972 60.972 60.560 0.412 RESID 29 (V): CB 30.479 30.479 31.703 -1.224 RESID 29 (V): H 8.227 8.227 8.318 -0.091 RESID 30 (G): N 112.077 112.077 118.101 -6.024 RESID 30 (G): CA 45.457 45.457 46.177 -0.720 RESID 30 (G): H 8.228 8.228 8.392 -0.164 RESID 31 (S): N 116.389 116.389 116.985 -0.596 RESID 31 (S): HA 4.412 4.412 4.648 -0.236 RESID 31 (S): CA 57.774 57.774 57.661 0.113 RESID 31 (S): CB 63.531 63.531 63.763 -0.232 RESID 31 (S): H 8.846 8.846 8.418 0.428 RESID 32 (D): N 117.859 117.859 122.006 -4.147 RESID 32 (D): HA 4.710 4.710 4.818 -0.108 RESID 32 (D): CA 54.633 54.633 55.843 -1.210 RESID 32 (D): CB 43.282 43.282 42.657 0.625 RESID 32 (D): H 8.170 8.170 7.895 0.275 RESID 33 (H): N 112.292 112.292 115.934 -3.642 RESID 33 (H): HA 4.873 4.873 4.690 0.183 RESID 33 (H): CA 55.121 55.121 55.703 -0.582 RESID 33 (H): CB 29.058 29.058 32.656 -3.598 RESID 33 (H): H 7.414 7.414 7.748 -0.334 RESID 34 (S): N 113.513 113.513 114.429 -0.916 RESID 34 (S): HA 4.833 4.833 4.872 -0.039 RESID 34 (S): CA 56.411 56.411 57.447 -1.036 RESID 34 (S): CB 66.064 66.064 65.659 0.405 RESID 34 (S): H 8.231 8.231 7.914 0.317 RESID 35 (Y): N 117.665 117.665 120.195 -2.530 RESID 35 (Y): HA 5.053 5.053 5.014 0.039 RESID 35 (Y): CA 54.855 54.855 56.639 -1.784 RESID 35 (Y): CB 43.014 43.014 41.564 1.450 RESID 35 (Y): H 8.550 8.550 9.212 -0.662 RESID 36 (L): N 125.141 125.141 124.839 0.302 RESID 36 (L): HA 4.695 4.695 4.695 -0.000 RESID 36 (L): CA 54.334 54.334 54.843 -0.509 RESID 36 (L): CB 41.134 41.134 42.981 -1.847 RESID 36 (L): H 8.727 8.727 9.384 -0.657 RESID 37 (I): N 128.082 128.082 126.452 1.630 RESID 37 (I): HA 4.607 4.607 5.081 -0.474 RESID 37 (I): CA 57.248 57.248 58.750 -1.502 RESID 37 (I): CB 36.877 36.877 40.222 -3.345 RESID 37 (I): H 8.784 8.784 9.144 -0.360 RESID 38 (R): N 123.179 123.179 124.304 -1.125 RESID 38 (R): HA 4.899 4.899 5.070 -0.171 RESID 38 (R): CA 53.903 53.903 53.735 0.168 RESID 38 (R): CB 30.846 30.846 34.429 -3.583 RESID 38 (R): H 8.969 8.969 9.016 -0.047 RESID 39 (A): N 121.356 121.356 122.966 -1.610 RESID 39 (A): HA 5.484 5.484 5.336 0.148 RESID 39 (A): CA 49.469 49.469 50.200 -0.731 RESID 39 (A): CB 23.163 23.163 22.582 0.581 RESID 39 (A): H 8.351 8.351 8.650 -0.299 RESID 40 (T): N 112.928 112.928 113.526 -0.598 RESID 40 (T): HA 4.579 4.579 4.344 0.235 RESID 40 (T): CA 60.520 60.520 60.900 -0.380 RESID 40 (T): CB 71.257 71.257 69.298 1.959 RESID 40 (T): H 8.937 8.937 8.042 0.895 RESID 41 (V): N 116.259 116.259 119.578 -3.319 RESID 41 (V): HA 3.725 3.725 3.945 -0.220 RESID 41 (V): CA 65.196 65.196 64.895 0.301 RESID 41 (V): CB 31.015 31.015 31.155 -0.140 RESID 41 (V): H 8.803 8.803 8.477 0.326 RESID 42 (S): N 112.207 112.207 113.482 -1.275 RESID 42 (S): HA 4.574 4.574 4.511 0.063 RESID 42 (S): CA 56.921 56.921 57.929 -1.008 RESID 42 (S): CB 62.406 62.406 63.093 -0.687 RESID 42 (S): H 7.437 7.437 7.785 -0.348 RESID 43 (C): N 111.198 111.198 119.156 -7.958 RESID 43 (C): HA 4.306 4.306 4.229 0.077 RESID 43 (C): CA 53.508 53.508 60.055 -6.547 RESID 43 (C): CB 31.318 31.318 26.003 5.315 RESID 43 (C): H 7.992 7.992 7.933 0.059 RESID 44 (G): N 107.572 107.572 113.672 -6.100 RESID 44 (G): CA 45.624 45.624 44.227 1.397 RESID 44 (G): H 8.260 8.260 8.354 -0.094 RESID 45 (L): N 128.666 128.666 125.522 3.144 RESID 45 (L): HA 5.513 5.513 4.206 1.307 RESID 45 (L): CA 53.520 53.520 56.309 -2.788 RESID 45 (L): CB 44.660 44.660 40.802 3.858 RESID 45 (L): H 8.872 8.872 8.756 0.116 RESID 46 (S): N 112.566 112.566 119.861 -7.295 RESID 46 (S): HA 4.450 4.450 4.785 -0.335 RESID 46 (S): CA 57.131 57.131 57.178 -0.047 RESID 46 (S): CB 65.678 65.678 66.141 -0.463 RESID 46 (S): H 8.842 8.842 8.410 0.432 RESID 47 (L): N 122.920 122.920 122.704 0.216 RESID 47 (L): HA 4.371 4.371 4.972 -0.601 RESID 47 (L): CA 53.414 53.414 53.484 -0.070 RESID 47 (L): CB 42.524 42.524 44.819 -2.295 RESID 47 (L): H 8.725 8.725 8.403 0.322 RESID 48 (N): N 124.391 124.391 125.568 -1.177 RESID 48 (N): HA 4.329 4.329 4.710 -0.381 RESID 48 (N): CA 51.800 51.800 52.751 -0.951 RESID 48 (N): CB 40.404 40.404 38.304 2.100 RESID 48 (N): H 8.244 8.244 7.987 0.257 RESID 49 (P): HA 4.400 4.400 4.399 0.001 RESID 49 (P): CA 64.435 64.435 64.551 -0.116 RESID 49 (P): CB 31.733 31.733 32.130 -0.397 RESID 50 (S): N 111.068 111.068 112.359 -1.291 RESID 50 (S): HA 4.650 4.650 4.276 0.374 RESID 50 (S): CA 58.921 58.921 59.763 -0.842 RESID 50 (S): CB 63.136 63.136 63.360 -0.224 RESID 50 (S): H 7.503 7.503 8.290 -0.787 RESID 51 (Q): N 120.950 120.950 119.417 1.533 RESID 51 (Q): HA 4.675 4.675 4.524 0.151 RESID 51 (Q): CA 55.021 55.021 54.594 0.427 RESID 51 (Q): CB 33.062 33.062 31.795 1.267 RESID 51 (Q): H 8.227 8.227 7.227 1.000 RESID 52 (S): N 111.494 111.494 114.268 -2.774 RESID 52 (S): HA 4.491 4.491 4.513 -0.022 RESID 52 (S): CA 56.428 56.428 57.325 -0.897 RESID 52 (S): CB 65.576 65.576 64.991 0.585 RESID 52 (S): H 7.640 7.640 8.131 -0.491 RESID 53 (F): N 120.440 120.440 123.400 -2.960 RESID 53 (F): HA 4.406 4.406 4.259 0.147 RESID 53 (F): CA 60.287 60.287 59.181 1.106 RESID 53 (F): CB 39.905 39.905 39.179 0.726 RESID 53 (F): H 8.275 8.275 7.972 0.303 RESID 54 (I): N 117.110 117.110 117.236 -0.126 RESID 54 (I): HA 4.639 4.639 4.487 0.152 RESID 54 (I): CA 59.721 59.721 60.192 -0.471 RESID 54 (I): CB 41.361 41.361 41.675 -0.314 RESID 54 (I): H 8.445 8.445 7.710 0.735 RESID 55 (N): N 113.121 113.121 118.062 -4.941 RESID 55 (N): HA 4.289 4.289 4.412 -0.123 RESID 55 (N): CA 54.121 54.121 54.395 -0.274 RESID 55 (N): CB 37.095 37.095 37.028 0.067 RESID 55 (N): H 8.889 8.889 9.256 -0.367 RESID 56 (G): N 107.932 107.932 101.318 6.614 RESID 56 (G): CA 45.800 45.800 45.256 0.544 RESID 56 (G): H 8.893 8.893 8.383 0.510 RESID 57 (E): N 119.260 119.260 121.760 -2.500 RESID 57 (E): HA 4.560 4.560 4.436 0.124 RESID 57 (E): CA 55.671 55.671 57.720 -2.049 RESID 57 (E): CB 30.016 30.016 30.084 -0.068 RESID 57 (E): H 7.594 7.594 7.934 -0.340 RESID 58 (S): N 109.893 109.893 113.308 -3.415 RESID 58 (S): HA 2.958 2.958 4.195 -1.237 RESID 58 (S): CA 56.966 56.966 57.130 -0.164 RESID 58 (S): CB 64.747 64.747 65.741 -0.994 RESID 58 (S): H 8.219 8.219 8.676 -0.457 RESID 59 (L): N 120.210 120.210 121.237 -1.027 RESID 59 (L): HA 5.089 5.089 5.182 -0.093 RESID 59 (L): CA 52.828 52.828 53.354 -0.526 RESID 59 (L): CB 46.525 46.525 45.508 1.017 RESID 59 (L): H 7.628 7.628 8.193 -0.565 RESID 60 (A): N 127.751 127.751 125.493 2.258 RESID 60 (A): HA 4.671 4.671 4.612 0.059 RESID 60 (A): CA 50.721 50.721 51.414 -0.693 RESID 60 (A): CB 23.163 23.163 22.319 0.844 RESID 60 (A): H 9.310 9.310 8.742 0.568 RESID 61 (S): N 114.104 114.104 116.265 -2.161 RESID 61 (S): HA 4.618 4.618 4.706 -0.088 RESID 61 (S): CA 58.021 58.021 56.846 1.175 RESID 61 (S): CB 63.134 63.134 63.885 -0.751 RESID 61 (S): H 8.644 8.644 8.393 0.251 RESID 62 (G): N 112.403 112.403 112.315 0.088 RESID 62 (G): CA 44.473 44.473 44.258 0.214 RESID 62 (G): H 8.094 8.094 8.264 -0.170 RESID 63 (G): N 108.718 108.718 109.229 -0.511 RESID 63 (G): CA 43.971 43.971 44.747 -0.776 RESID 63 (G): H 7.960 7.960 7.721 0.239 RESID 64 (R): N 122.466 122.466 121.232 1.234 RESID 64 (R): HA 5.018 5.018 4.953 0.065 RESID 64 (R): CA 54.717 54.717 55.685 -0.968 RESID 64 (R): CB 31.111 31.111 32.202 -1.091 RESID 64 (R): H 8.687 8.687 8.158 0.529 N HA C CA CB H RESID 3 (T): 7.732 -0.204 ----- 2.576 -2.805 -0.219 RESID 4 (A): 5.842 -0.092 ----- -1.058 0.615 0.764 RESID 5 (N): -1.405 0.060 ----- -1.696 -1.918 0.095 RESID 6 (I): -2.417 0.104 ----- -2.683 -3.531 -0.129 RESID 7 (L): 1.316 0.049 ----- -0.611 -0.629 0.348 RESID 8 (N): -2.305 -0.183 ----- -0.902 -0.323 0.153 RESID 9 (I): 0.319 -0.042 ----- 0.333 0.182 0.077 RESID 10 (N): 1.275 0.182 ----- -0.563 -0.050 -0.531 RESID 11 (E): -3.316 -0.362 ----- 0.442 -1.418 -0.109 RESID 12 (V): 0.378 -0.259 ----- -0.491 -0.109 -1.070 RESID 13 (V): -3.461 0.001 ----- -0.567 -0.548 -0.170 RESID 14 (I): -1.415 -0.044 ----- 0.341 0.721 0.177 RESID 15 (A): 1.034 -0.236 ----- 0.793 0.601 -0.055 RESID 16 (T): 1.513 0.323 ----- -0.475 -0.578 0.004 RESID 17 (G): -0.494 ----- ----- 1.272 ----- -0.042 RESID 18 (C): 1.501 -0.145 ----- -4.905 10.933 0.059 RESID 19 (V): 2.719 -0.664 ----- 0.819 -0.497 0.421 RESID 20 (P): ----- -0.524 ----- 0.266 -0.493 ----- RESID 21 (A): 3.337 -0.152 ----- 0.041 -0.943 0.033 RESID 22 (G): 1.982 ----- ----- 0.302 ----- -1.105 RESID 23 (G): 3.055 ----- ----- 0.197 ----- -0.026 RESID 24 (N): -0.765 0.345 ----- -1.236 0.519 0.021 RESID 25 (L): -1.197 -0.428 ----- 0.195 3.198 -0.034 RESID 26 (I): 3.049 0.492 ----- -0.626 -0.547 -0.122 RESID 27 (I): 0.559 -0.253 ----- 0.457 -0.152 0.429 RESID 28 (R): 0.090 -0.449 ----- 0.422 -1.026 -0.074 RESID 29 (V): 0.193 -0.538 ----- 0.412 -1.224 -0.091 RESID 30 (G): -6.024 ----- ----- -0.720 ----- -0.164 RESID 31 (S): -0.596 -0.236 ----- 0.113 -0.232 0.428 RESID 32 (D): -4.147 -0.108 ----- -1.210 0.625 0.275 RESID 33 (H): -3.642 0.183 ----- -0.582 -3.598 -0.334 RESID 34 (S): -0.916 -0.039 ----- -1.036 0.405 0.317 RESID 35 (Y): -2.530 0.039 ----- -1.784 1.450 -0.662 RESID 36 (L): 0.302 -0.000 ----- -0.509 -1.847 -0.657 RESID 37 (I): 1.630 -0.474 ----- -1.502 -3.345 -0.360 RESID 38 (R): -1.125 -0.171 ----- 0.168 -3.583 -0.047 RESID 39 (A): -1.610 0.148 ----- -0.731 0.581 -0.299 RESID 40 (T): -0.598 0.235 ----- -0.380 1.959 0.895 RESID 41 (V): -3.319 -0.220 ----- 0.301 -0.140 0.326 RESID 42 (S): -1.275 0.063 ----- -1.008 -0.687 -0.348 RESID 43 (C): -7.958 0.077 ----- -6.547 5.315 0.059 RESID 44 (G): -6.100 ----- ----- 1.397 ----- -0.094 RESID 45 (L): 3.144 1.307 ----- -2.788 3.858 0.116 RESID 46 (S): -7.295 -0.335 ----- -0.047 -0.463 0.432 RESID 47 (L): 0.216 -0.601 ----- -0.070 -2.295 0.322 RESID 48 (N): -1.177 -0.381 ----- -0.951 2.100 0.257 RESID 49 (P): ----- 0.001 ----- -0.116 -0.397 ----- RESID 50 (S): -1.291 0.374 ----- -0.842 -0.224 -0.787 RESID 51 (Q): 1.533 0.151 ----- 0.427 1.267 1.000 RESID 52 (S): -2.774 -0.022 ----- -0.897 0.585 -0.491 RESID 53 (F): -2.960 0.147 ----- 1.106 0.726 0.303 RESID 54 (I): -0.126 0.152 ----- -0.471 -0.314 0.735 RESID 55 (N): -4.941 -0.123 ----- -0.274 0.067 -0.367 RESID 56 (G): 6.614 ----- ----- 0.544 ----- 0.510 RESID 57 (E): -2.500 0.124 ----- -2.049 -0.068 -0.340 RESID 58 (S): -3.415 -1.237 ----- -0.164 -0.994 -0.457 RESID 59 (L): -1.027 -0.093 ----- -0.526 1.017 -0.565 RESID 60 (A): 2.258 0.059 ----- -0.693 0.844 0.568 RESID 61 (S): -2.161 -0.088 ----- 1.175 -0.751 0.251 RESID 62 (G): 0.088 ----- ----- 0.214 ----- -0.170 RESID 63 (G): -0.511 ----- ----- -0.776 ----- 0.239 RESID 64 (R): 1.234 0.065 ----- -0.968 -1.091 0.529 DATA CS_STAT_INFO N RMS: 3.050 ppm Count: 61 Average Difference: 0.522 +/- 3.030 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 71 Average Difference: 0.065 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.551 ppm Count: 63 Average Difference: 0.542 +/- 1.464 ppm DATA CS_STAT_INFO CB RMS: 2.471 ppm Count: 55 Average Difference: -0.160 +/- 2.489 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 61 Average Difference: 0.002 +/- 0.435 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.710 119.710 118.497 1.213 RESID 2 (C): HA 4.995 4.995 4.853 0.142 RESID 2 (C): CA 53.145 53.145 58.336 -5.191 RESID 2 (C): CB 39.052 39.052 30.521 8.531 RESID 2 (C): H 8.795 8.795 8.784 0.011 RESID 3 (T): N 125.371 125.371 119.691 5.680 RESID 3 (T): HA 4.414 4.414 4.865 -0.451 RESID 3 (T): CA 64.657 64.657 61.554 3.103 RESID 3 (T): CB 67.799 67.799 71.015 -3.216 RESID 3 (T): H 8.661 8.661 8.260 0.401 RESID 4 (A): N 134.190 134.190 129.038 5.152 RESID 4 (A): HA 4.696 4.696 4.796 -0.100 RESID 4 (A): CA 49.089 49.089 50.149 -1.060 RESID 4 (A): CB 22.500 22.500 21.593 0.907 RESID 4 (A): H 9.399 9.399 8.801 0.598 RESID 5 (N): N 118.868 118.868 121.750 -2.882 RESID 5 (N): HA 5.501 5.501 5.547 -0.046 RESID 5 (N): CA 50.594 50.594 51.784 -1.190 RESID 5 (N): CB 40.703 40.703 41.477 -0.774 RESID 5 (N): H 8.835 8.835 8.993 -0.158 RESID 6 (I): N 121.385 121.385 124.462 -3.077 RESID 6 (I): HA 5.030 5.030 4.794 0.236 RESID 6 (I): CA 56.452 56.452 59.639 -3.187 RESID 6 (I): CB 35.576 35.576 38.212 -2.636 RESID 6 (I): H 8.916 8.916 8.999 -0.083 RESID 7 (L): N 127.946 127.946 126.529 1.417 RESID 7 (L): HA 5.171 5.171 5.243 -0.072 RESID 7 (L): CA 52.431 52.431 53.216 -0.785 RESID 7 (L): CB 43.684 43.684 44.868 -1.184 RESID 7 (L): H 9.021 9.021 8.867 0.154 RESID 8 (N): N 115.019 115.019 117.687 -2.668 RESID 8 (N): HA 4.761 4.761 4.954 -0.193 RESID 8 (N): CA 50.116 50.116 51.890 -1.774 RESID 8 (N): CB 39.010 39.010 39.573 -0.563 RESID 8 (N): H 8.420 8.420 7.962 0.458 RESID 9 (I): N 119.750 119.750 119.320 0.430 RESID 9 (I): HA 3.968 3.968 3.960 0.008 RESID 9 (I): CA 63.440 63.440 63.468 -0.028 RESID 9 (I): CB 38.455 38.455 38.110 0.345 RESID 9 (I): H 8.603 8.603 8.521 0.082 RESID 10 (N): N 117.730 117.730 116.596 1.134 RESID 10 (N): HA 4.857 4.857 4.635 0.222 RESID 10 (N): CA 52.584 52.584 53.069 -0.485 RESID 10 (N): CB 38.816 38.816 38.499 0.317 RESID 10 (N): H 7.239 7.239 7.955 -0.716 RESID 11 (E): N 111.489 111.489 116.702 -5.213 RESID 11 (E): HA 3.492 3.492 3.893 -0.401 RESID 11 (E): CA 58.131 58.131 57.335 0.796 RESID 11 (E): CB 25.794 25.794 27.570 -1.776 RESID 11 (E): H 8.203 8.203 8.131 0.072 RESID 12 (V): N 120.210 120.210 118.021 2.189 RESID 12 (V): HA 3.951 3.951 4.200 -0.249 RESID 12 (V): CA 61.069 61.069 61.115 -0.046 RESID 12 (V): CB 32.697 32.697 32.788 -0.091 RESID 12 (V): H 7.541 7.541 7.668 -0.127 RESID 13 (V): N 125.991 125.991 128.444 -2.453 RESID 13 (V): HA 3.987 3.987 3.955 0.032 RESID 13 (V): CA 63.862 63.862 64.376 -0.514 RESID 13 (V): CB 30.944 30.944 31.484 -0.540 RESID 13 (V): H 8.488 8.488 8.654 -0.166 RESID 14 (I): N 121.875 121.875 122.963 -1.088 RESID 14 (I): HA 4.553 4.553 4.589 -0.036 RESID 14 (I): CA 61.021 61.021 60.806 0.215 RESID 14 (I): CB 39.529 39.529 39.175 0.354 RESID 14 (I): H 9.172 9.172 9.116 0.056 RESID 15 (A): N 123.505 123.505 122.231 1.274 RESID 15 (A): HA 4.578 4.578 4.869 -0.291 RESID 15 (A): CA 52.317 52.317 51.770 0.547 RESID 15 (A): CB 22.578 22.578 21.932 0.646 RESID 15 (A): H 7.921 7.921 7.898 0.023 RESID 16 (T): N 114.399 114.399 113.781 0.618 RESID 16 (T): HA 5.662 5.662 5.520 0.142 RESID 16 (T): CA 59.540 59.540 59.983 -0.443 RESID 16 (T): CB 70.587 70.587 71.316 -0.729 RESID 16 (T): H 8.542 8.542 8.458 0.084 RESID 17 (G): N 111.198 111.198 111.319 -0.121 RESID 17 (G): CA 44.935 44.935 43.392 1.543 RESID 17 (G): H 8.652 8.652 8.661 -0.009 RESID 18 (C): N 121.320 121.320 120.125 1.195 RESID 18 (C): HA 4.900 4.900 5.152 -0.252 RESID 18 (C): CA 53.478 53.478 58.039 -4.561 RESID 18 (C): CB 38.950 38.950 27.762 11.188 RESID 18 (C): H 8.614 8.614 8.566 0.048 RESID 19 (V): N 131.277 131.277 129.465 1.812 RESID 19 (V): HA 3.933 3.933 4.570 -0.637 RESID 19 (V): CA 59.593 59.593 59.692 -0.099 RESID 19 (V): CB 33.295 33.295 34.124 -0.829 RESID 19 (V): H 9.171 9.171 8.998 0.173 RESID 20 (P): HA 3.986 3.986 4.647 -0.661 RESID 20 (P): CA 62.240 62.240 62.027 0.213 RESID 20 (P): CB 31.967 31.967 32.140 -0.173 RESID 21 (A): N 127.536 127.536 124.418 3.118 RESID 21 (A): HA 3.858 3.858 3.977 -0.119 RESID 21 (A): CA 53.423 53.423 52.743 0.680 RESID 21 (A): CB 17.541 17.541 18.630 -1.089 RESID 21 (A): H 8.236 8.236 8.279 -0.043 RESID 22 (G): N 114.694 114.694 112.770 1.924 RESID 22 (G): CA 45.765 45.765 45.433 0.332 RESID 22 (G): H 7.193 7.193 8.334 -1.141 RESID 23 (G): N 110.578 110.578 107.388 3.190 RESID 23 (G): CA 44.078 44.078 43.764 0.314 RESID 23 (G): H 8.221 8.221 8.073 0.148 RESID 24 (N): N 115.603 115.603 116.251 -0.648 RESID 24 (N): HA 5.548 5.548 5.157 0.391 RESID 24 (N): CA 51.341 51.341 52.443 -1.102 RESID 24 (N): CB 42.173 42.173 41.892 0.281 RESID 24 (N): H 8.301 8.301 8.324 -0.023 RESID 25 (L): N 119.164 119.164 120.819 -1.655 RESID 25 (L): HA 4.421 4.421 4.849 -0.428 RESID 25 (L): CA 54.643 54.643 54.415 0.228 RESID 25 (L): CB 49.271 49.271 46.064 3.207 RESID 25 (L): H 8.899 8.899 8.940 -0.041 RESID 26 (I): N 126.281 126.281 123.265 3.016 RESID 26 (I): HA 4.608 4.608 4.133 0.475 RESID 26 (I): CA 60.721 60.721 61.251 -0.530 RESID 26 (I): CB 37.463 37.463 38.039 -0.576 RESID 26 (I): H 8.268 8.268 8.407 -0.139 RESID 27 (I): N 129.850 129.850 129.810 0.040 RESID 27 (I): HA 4.143 4.143 4.328 -0.185 RESID 27 (I): CA 60.421 60.421 59.726 0.695 RESID 27 (I): CB 39.969 39.969 39.361 0.609 RESID 27 (I): H 9.225 9.225 8.856 0.369 RESID 28 (R): N 128.111 128.111 129.334 -1.223 RESID 28 (R): HA 4.029 4.029 4.461 -0.432 RESID 28 (R): CA 56.030 56.030 54.581 1.449 RESID 28 (R): CB 30.085 30.085 30.217 -0.132 RESID 28 (R): H 8.598 8.598 8.588 0.010 RESID 29 (V): N 125.854 125.854 123.506 2.348 RESID 29 (V): HA 3.812 3.812 4.235 -0.423 RESID 29 (V): CA 60.972 60.972 61.255 -0.283 RESID 29 (V): CB 30.479 30.479 32.990 -2.511 RESID 29 (V): H 8.227 8.227 8.242 -0.015 RESID 30 (G): N 112.077 112.077 114.842 -2.765 RESID 30 (G): CA 45.457 45.457 46.026 -0.569 RESID 30 (G): H 8.228 8.228 8.986 -0.758 RESID 31 (S): N 116.389 116.389 118.214 -1.825 RESID 31 (S): HA 4.412 4.412 4.548 -0.136 RESID 31 (S): CA 57.774 57.774 58.681 -0.907 RESID 31 (S): CB 63.531 63.531 63.981 -0.450 RESID 31 (S): H 8.846 8.846 8.233 0.613 RESID 32 (D): N 117.859 117.859 120.585 -2.726 RESID 32 (D): HA 4.710 4.710 4.252 0.458 RESID 32 (D): CA 54.633 54.633 55.704 -1.071 RESID 32 (D): CB 43.282 43.282 39.598 3.684 RESID 32 (D): H 8.170 8.170 8.807 -0.637 RESID 33 (H): N 112.292 112.292 116.100 -3.808 RESID 33 (H): HA 4.873 4.873 4.682 0.191 RESID 33 (H): CA 55.121 55.121 55.570 -0.449 RESID 33 (H): CB 29.058 29.058 33.379 -4.321 RESID 33 (H): H 7.414 7.414 7.703 -0.289 RESID 34 (S): N 113.513 113.513 114.484 -0.971 RESID 34 (S): HA 4.833 4.833 4.846 -0.013 RESID 34 (S): CA 56.411 56.411 57.446 -1.035 RESID 34 (S): CB 66.064 66.064 66.119 -0.055 RESID 34 (S): H 8.231 8.231 8.158 0.073 RESID 35 (Y): N 117.665 117.665 119.084 -1.419 RESID 35 (Y): HA 5.053 5.053 4.968 0.085 RESID 35 (Y): CA 54.855 54.855 56.714 -1.859 RESID 35 (Y): CB 43.014 43.014 41.942 1.072 RESID 35 (Y): H 8.550 8.550 9.073 -0.523 RESID 36 (L): N 125.141 125.141 124.623 0.518 RESID 36 (L): HA 4.695 4.695 4.562 0.133 RESID 36 (L): CA 54.334 54.334 54.889 -0.555 RESID 36 (L): CB 41.134 41.134 43.013 -1.879 RESID 36 (L): H 8.727 8.727 9.200 -0.473 RESID 37 (I): N 128.082 128.082 126.421 1.661 RESID 37 (I): HA 4.607 4.607 5.112 -0.505 RESID 37 (I): CA 57.248 57.248 58.837 -1.589 RESID 37 (I): CB 36.877 36.877 39.895 -3.018 RESID 37 (I): H 8.784 8.784 9.144 -0.360 RESID 38 (R): N 123.179 123.179 125.135 -1.956 RESID 38 (R): HA 4.899 4.899 5.008 -0.109 RESID 38 (R): CA 53.903 53.903 53.736 0.167 RESID 38 (R): CB 30.846 30.846 34.291 -3.446 RESID 38 (R): H 8.969 8.969 8.941 0.028 RESID 39 (A): N 121.356 121.356 123.520 -2.164 RESID 39 (A): HA 5.484 5.484 5.374 0.110 RESID 39 (A): CA 49.469 49.469 49.909 -0.440 RESID 39 (A): CB 23.163 23.163 22.412 0.751 RESID 39 (A): H 8.351 8.351 8.553 -0.202 RESID 40 (T): N 112.928 112.928 111.508 1.420 RESID 40 (T): HA 4.579 4.579 4.607 -0.028 RESID 40 (T): CA 60.520 60.520 60.030 0.490 RESID 40 (T): CB 71.257 71.257 70.395 0.862 RESID 40 (T): H 8.937 8.937 8.054 0.883 RESID 41 (V): N 116.259 116.259 119.452 -3.193 RESID 41 (V): HA 3.725 3.725 3.986 -0.261 RESID 41 (V): CA 65.196 65.196 64.315 0.881 RESID 41 (V): CB 31.015 31.015 31.142 -0.127 RESID 41 (V): H 8.803 8.803 8.594 0.209 RESID 42 (S): N 112.207 112.207 113.541 -1.334 RESID 42 (S): HA 4.574 4.574 4.528 0.046 RESID 42 (S): CA 56.921 56.921 58.476 -1.555 RESID 42 (S): CB 62.406 62.406 63.701 -1.295 RESID 42 (S): H 7.437 7.437 7.647 -0.210 RESID 43 (C): N 111.198 111.198 119.667 -8.469 RESID 43 (C): HA 4.306 4.306 4.232 0.074 RESID 43 (C): CA 53.508 53.508 59.202 -5.694 RESID 43 (C): CB 31.318 31.318 25.283 6.035 RESID 43 (C): H 7.992 7.992 7.794 0.198 RESID 44 (G): N 107.572 107.572 112.301 -4.729 RESID 44 (G): CA 45.624 45.624 44.078 1.546 RESID 44 (G): H 8.260 8.260 8.068 0.192 RESID 45 (L): N 128.666 128.666 125.524 3.142 RESID 45 (L): HA 5.513 5.513 4.273 1.240 RESID 45 (L): CA 53.520 53.520 56.436 -2.916 RESID 45 (L): CB 44.660 44.660 42.127 2.533 RESID 45 (L): H 8.872 8.872 8.708 0.164 RESID 46 (S): N 112.566 112.566 115.475 -2.909 RESID 46 (S): HA 4.450 4.450 4.643 -0.193 RESID 46 (S): CA 57.131 57.131 57.706 -0.575 RESID 46 (S): CB 65.678 65.678 65.819 -0.141 RESID 46 (S): H 8.842 8.842 8.350 0.492 RESID 47 (L): N 122.920 122.920 123.704 -0.784 RESID 47 (L): HA 4.371 4.371 4.952 -0.581 RESID 47 (L): CA 53.414 53.414 53.909 -0.495 RESID 47 (L): CB 42.524 42.524 43.832 -1.308 RESID 47 (L): H 8.725 8.725 8.515 0.210 RESID 48 (N): N 124.391 124.391 124.855 -0.464 RESID 48 (N): HA 4.329 4.329 4.762 -0.433 RESID 48 (N): CA 51.800 51.800 52.707 -0.907 RESID 48 (N): CB 40.404 40.404 38.462 1.942 RESID 48 (N): H 8.244 8.244 7.972 0.272 RESID 49 (P): HA 4.400 4.400 4.441 -0.041 RESID 49 (P): CA 64.435 64.435 64.626 -0.192 RESID 49 (P): CB 31.733 31.733 32.157 -0.424 RESID 50 (S): N 111.068 111.068 112.377 -1.309 RESID 50 (S): HA 4.650 4.650 4.312 0.338 RESID 50 (S): CA 58.921 58.921 59.691 -0.770 RESID 50 (S): CB 63.136 63.136 63.344 -0.208 RESID 50 (S): H 7.503 7.503 8.351 -0.848 RESID 51 (Q): N 120.950 120.950 119.336 1.614 RESID 51 (Q): HA 4.675 4.675 4.534 0.141 RESID 51 (Q): CA 55.021 55.021 54.666 0.355 RESID 51 (Q): CB 33.062 33.062 31.802 1.260 RESID 51 (Q): H 8.227 8.227 7.264 0.963 RESID 52 (S): N 111.494 111.494 114.352 -2.858 RESID 52 (S): HA 4.491 4.491 4.643 -0.152 RESID 52 (S): CA 56.428 56.428 57.277 -0.849 RESID 52 (S): CB 65.576 65.576 64.966 0.610 RESID 52 (S): H 7.640 7.640 8.153 -0.513 RESID 53 (F): N 120.440 120.440 122.706 -2.266 RESID 53 (F): HA 4.406 4.406 4.221 0.185 RESID 53 (F): CA 60.287 60.287 58.973 1.314 RESID 53 (F): CB 39.905 39.905 39.285 0.620 RESID 53 (F): H 8.275 8.275 8.452 -0.177 RESID 54 (I): N 117.110 117.110 118.118 -1.008 RESID 54 (I): HA 4.639 4.639 4.471 0.168 RESID 54 (I): CA 59.721 59.721 60.016 -0.295 RESID 54 (I): CB 41.361 41.361 41.810 -0.449 RESID 54 (I): H 8.445 8.445 8.022 0.423 RESID 55 (N): N 113.121 113.121 119.157 -6.036 RESID 55 (N): HA 4.289 4.289 4.386 -0.097 RESID 55 (N): CA 54.121 54.121 54.227 -0.106 RESID 55 (N): CB 37.095 37.095 37.412 -0.317 RESID 55 (N): H 8.889 8.889 9.171 -0.282 RESID 56 (G): N 107.932 107.932 102.194 5.738 RESID 56 (G): CA 45.800 45.800 45.019 0.781 RESID 56 (G): H 8.893 8.893 8.521 0.372 RESID 57 (E): N 119.260 119.260 121.158 -1.898 RESID 57 (E): HA 4.560 4.560 4.399 0.161 RESID 57 (E): CA 55.671 55.671 57.995 -2.324 RESID 57 (E): CB 30.016 30.016 30.357 -0.341 RESID 57 (E): H 7.594 7.594 8.038 -0.444 RESID 58 (S): N 109.893 109.893 112.396 -2.503 RESID 58 (S): HA 2.958 2.958 3.909 -0.951 RESID 58 (S): CA 56.966 56.966 57.370 -0.404 RESID 58 (S): CB 64.747 64.747 65.265 -0.518 RESID 58 (S): H 8.219 8.219 8.883 -0.664 RESID 59 (L): N 120.210 120.210 121.210 -1.000 RESID 59 (L): HA 5.089 5.089 5.234 -0.145 RESID 59 (L): CA 52.828 52.828 53.416 -0.588 RESID 59 (L): CB 46.525 46.525 45.542 0.983 RESID 59 (L): H 7.628 7.628 8.190 -0.562 RESID 60 (A): N 127.751 127.751 125.390 2.361 RESID 60 (A): HA 4.671 4.671 4.608 0.063 RESID 60 (A): CA 50.721 50.721 51.226 -0.505 RESID 60 (A): CB 23.163 23.163 22.388 0.775 RESID 60 (A): H 9.310 9.310 8.741 0.569 RESID 61 (S): N 114.104 114.104 115.670 -1.566 RESID 61 (S): HA 4.618 4.618 4.818 -0.200 RESID 61 (S): CA 58.021 58.021 57.709 0.312 RESID 61 (S): CB 63.134 63.134 63.686 -0.552 RESID 61 (S): H 8.644 8.644 8.399 0.245 RESID 62 (G): N 112.403 112.403 113.480 -1.077 RESID 62 (G): CA 44.473 44.473 44.323 0.150 RESID 62 (G): H 8.094 8.094 8.157 -0.063 RESID 63 (G): N 108.718 108.718 109.180 -0.462 RESID 63 (G): CA 43.971 43.971 45.370 -1.399 RESID 63 (G): H 7.960 7.960 7.706 0.254 RESID 64 (R): N 122.466 122.466 120.598 1.868 RESID 64 (R): HA 5.018 5.018 4.786 0.232 RESID 64 (R): CA 54.717 54.717 54.728 -0.011 RESID 64 (R): CB 31.111 31.111 32.051 -0.940 RESID 64 (R): H 8.687 8.687 8.011 0.676 N HA C CA CB H RESID 3 (T): 5.680 -0.451 ----- 3.103 -3.216 0.401 RESID 4 (A): 5.152 -0.100 ----- -1.060 0.907 0.598 RESID 5 (N): -2.882 -0.046 ----- -1.190 -0.774 -0.158 RESID 6 (I): -3.077 0.236 ----- -3.187 -2.636 -0.083 RESID 7 (L): 1.417 -0.072 ----- -0.785 -1.184 0.154 RESID 8 (N): -2.668 -0.193 ----- -1.774 -0.563 0.458 RESID 9 (I): 0.430 0.008 ----- -0.028 0.345 0.082 RESID 10 (N): 1.134 0.222 ----- -0.485 0.317 -0.716 RESID 11 (E): -5.213 -0.401 ----- 0.796 -1.776 0.072 RESID 12 (V): 2.189 -0.249 ----- -0.046 -0.091 -0.127 RESID 13 (V): -2.453 0.032 ----- -0.514 -0.540 -0.166 RESID 14 (I): -1.088 -0.036 ----- 0.215 0.354 0.056 RESID 15 (A): 1.274 -0.291 ----- 0.547 0.646 0.023 RESID 16 (T): 0.618 0.142 ----- -0.443 -0.729 0.084 RESID 17 (G): -0.121 ----- ----- 1.543 ----- -0.009 RESID 18 (C): 1.195 -0.252 ----- -4.561 11.188 0.048 RESID 19 (V): 1.812 -0.637 ----- -0.099 -0.829 0.173 RESID 20 (P): ----- -0.661 ----- 0.213 -0.173 ----- RESID 21 (A): 3.118 -0.119 ----- 0.680 -1.089 -0.043 RESID 22 (G): 1.924 ----- ----- 0.332 ----- -1.141 RESID 23 (G): 3.190 ----- ----- 0.314 ----- 0.148 RESID 24 (N): -0.648 0.391 ----- -1.102 0.281 -0.023 RESID 25 (L): -1.655 -0.428 ----- 0.228 3.207 -0.041 RESID 26 (I): 3.016 0.475 ----- -0.530 -0.576 -0.139 RESID 27 (I): 0.040 -0.185 ----- 0.695 0.609 0.369 RESID 28 (R): -1.223 -0.432 ----- 1.449 -0.132 0.010 RESID 29 (V): 2.348 -0.423 ----- -0.283 -2.511 -0.015 RESID 30 (G): -2.765 ----- ----- -0.569 ----- -0.758 RESID 31 (S): -1.825 -0.136 ----- -0.907 -0.450 0.613 RESID 32 (D): -2.726 0.458 ----- -1.071 3.684 -0.637 RESID 33 (H): -3.808 0.191 ----- -0.449 -4.321 -0.289 RESID 34 (S): -0.971 -0.013 ----- -1.035 -0.055 0.073 RESID 35 (Y): -1.419 0.085 ----- -1.859 1.072 -0.523 RESID 36 (L): 0.518 0.133 ----- -0.555 -1.879 -0.473 RESID 37 (I): 1.661 -0.505 ----- -1.589 -3.018 -0.360 RESID 38 (R): -1.956 -0.109 ----- 0.167 -3.446 0.028 RESID 39 (A): -2.164 0.110 ----- -0.440 0.751 -0.202 RESID 40 (T): 1.420 -0.028 ----- 0.490 0.862 0.883 RESID 41 (V): -3.193 -0.261 ----- 0.881 -0.127 0.209 RESID 42 (S): -1.334 0.046 ----- -1.555 -1.295 -0.210 RESID 43 (C): -8.469 0.074 ----- -5.694 6.035 0.198 RESID 44 (G): -4.729 ----- ----- 1.546 ----- 0.192 RESID 45 (L): 3.142 1.240 ----- -2.916 2.533 0.164 RESID 46 (S): -2.909 -0.193 ----- -0.575 -0.141 0.492 RESID 47 (L): -0.784 -0.581 ----- -0.495 -1.308 0.210 RESID 48 (N): -0.464 -0.433 ----- -0.907 1.942 0.272 RESID 49 (P): ----- -0.041 ----- -0.192 -0.424 ----- RESID 50 (S): -1.309 0.338 ----- -0.770 -0.208 -0.848 RESID 51 (Q): 1.614 0.141 ----- 0.355 1.260 0.963 RESID 52 (S): -2.858 -0.152 ----- -0.849 0.610 -0.513 RESID 53 (F): -2.266 0.185 ----- 1.314 0.620 -0.177 RESID 54 (I): -1.008 0.168 ----- -0.295 -0.449 0.423 RESID 55 (N): -6.036 -0.097 ----- -0.106 -0.317 -0.282 RESID 56 (G): 5.738 ----- ----- 0.781 ----- 0.372 RESID 57 (E): -1.898 0.161 ----- -2.324 -0.341 -0.444 RESID 58 (S): -2.503 -0.951 ----- -0.404 -0.518 -0.664 RESID 59 (L): -1.000 -0.145 ----- -0.588 0.983 -0.562 RESID 60 (A): 2.361 0.063 ----- -0.505 0.775 0.569 RESID 61 (S): -1.566 -0.200 ----- 0.312 -0.552 0.245 RESID 62 (G): -1.077 ----- ----- 0.150 ----- -0.063 RESID 63 (G): -0.462 ----- ----- -1.399 ----- 0.254 RESID 64 (R): 1.868 0.232 ----- -0.011 -0.940 0.676 DATA CS_STAT_INFO N RMS: 2.757 ppm Count: 61 Average Difference: 0.466 +/- 2.740 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 71 Average Difference: 0.071 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.559 ppm Count: 63 Average Difference: 0.527 +/- 1.479 ppm DATA CS_STAT_INFO CB RMS: 2.551 ppm Count: 55 Average Difference: -0.198 +/- 2.567 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 61 Average Difference: 0.002 +/- 0.419 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.710 119.710 120.242 -0.532 RESID 2 (C): HA 4.995 4.995 4.738 0.257 RESID 2 (C): CA 53.145 53.145 58.812 -5.667 RESID 2 (C): CB 39.052 39.052 29.446 9.606 RESID 2 (C): H 8.795 8.795 9.178 -0.383 RESID 3 (T): N 125.371 125.371 123.375 1.996 RESID 3 (T): HA 4.414 4.414 4.487 -0.073 RESID 3 (T): CA 64.657 64.657 63.490 1.167 RESID 3 (T): CB 67.799 67.799 69.885 -2.086 RESID 3 (T): H 8.661 8.661 8.800 -0.139 RESID 4 (A): N 134.190 134.190 128.213 5.977 RESID 4 (A): HA 4.696 4.696 4.739 -0.043 RESID 4 (A): CA 49.089 49.089 50.367 -1.278 RESID 4 (A): CB 22.500 22.500 22.004 0.496 RESID 4 (A): H 9.399 9.399 8.608 0.791 RESID 5 (N): N 118.868 118.868 121.740 -2.872 RESID 5 (N): HA 5.501 5.501 5.474 0.027 RESID 5 (N): CA 50.594 50.594 51.979 -1.385 RESID 5 (N): CB 40.703 40.703 41.405 -0.702 RESID 5 (N): H 8.835 8.835 8.781 0.054 RESID 6 (I): N 121.385 121.385 124.262 -2.877 RESID 6 (I): HA 5.030 5.030 4.925 0.105 RESID 6 (I): CA 56.452 56.452 59.390 -2.938 RESID 6 (I): CB 35.576 35.576 38.696 -3.120 RESID 6 (I): H 8.916 8.916 9.006 -0.090 RESID 7 (L): N 127.946 127.946 126.565 1.381 RESID 7 (L): HA 5.171 5.171 5.201 -0.030 RESID 7 (L): CA 52.431 52.431 53.112 -0.681 RESID 7 (L): CB 43.684 43.684 44.499 -0.815 RESID 7 (L): H 9.021 9.021 8.829 0.192 RESID 8 (N): N 115.019 115.019 117.274 -2.255 RESID 8 (N): HA 4.761 4.761 4.971 -0.210 RESID 8 (N): CA 50.116 50.116 51.030 -0.914 RESID 8 (N): CB 39.010 39.010 39.347 -0.337 RESID 8 (N): H 8.420 8.420 8.334 0.086 RESID 9 (I): N 119.750 119.750 119.283 0.467 RESID 9 (I): HA 3.968 3.968 4.003 -0.035 RESID 9 (I): CA 63.440 63.440 63.193 0.247 RESID 9 (I): CB 38.455 38.455 38.286 0.169 RESID 9 (I): H 8.603 8.603 8.401 0.202 RESID 10 (N): N 117.730 117.730 117.106 0.624 RESID 10 (N): HA 4.857 4.857 4.769 0.088 RESID 10 (N): CA 52.584 52.584 52.958 -0.374 RESID 10 (N): CB 38.816 38.816 38.616 0.200 RESID 10 (N): H 7.239 7.239 7.854 -0.615 RESID 11 (E): N 111.489 111.489 116.031 -4.542 RESID 11 (E): HA 3.492 3.492 3.890 -0.398 RESID 11 (E): CA 58.131 58.131 57.877 0.254 RESID 11 (E): CB 25.794 25.794 28.006 -2.212 RESID 11 (E): H 8.203 8.203 8.194 0.009 RESID 12 (V): N 120.210 120.210 119.434 0.776 RESID 12 (V): HA 3.951 3.951 4.192 -0.241 RESID 12 (V): CA 61.069 61.069 61.601 -0.532 RESID 12 (V): CB 32.697 32.697 32.985 -0.288 RESID 12 (V): H 7.541 7.541 8.683 -1.142 RESID 13 (V): N 125.991 125.991 129.360 -3.369 RESID 13 (V): HA 3.987 3.987 3.995 -0.008 RESID 13 (V): CA 63.862 63.862 64.454 -0.592 RESID 13 (V): CB 30.944 30.944 31.602 -0.658 RESID 13 (V): H 8.488 8.488 8.718 -0.230 RESID 14 (I): N 121.875 121.875 123.604 -1.729 RESID 14 (I): HA 4.553 4.553 4.608 -0.055 RESID 14 (I): CA 61.021 61.021 60.579 0.442 RESID 14 (I): CB 39.529 39.529 38.826 0.703 RESID 14 (I): H 9.172 9.172 8.974 0.198 RESID 15 (A): N 123.505 123.505 123.330 0.175 RESID 15 (A): HA 4.578 4.578 4.826 -0.248 RESID 15 (A): CA 52.317 52.317 51.666 0.651 RESID 15 (A): CB 22.578 22.578 22.029 0.549 RESID 15 (A): H 7.921 7.921 8.020 -0.099 RESID 16 (T): N 114.399 114.399 113.290 1.109 RESID 16 (T): HA 5.662 5.662 5.454 0.208 RESID 16 (T): CA 59.540 59.540 60.559 -1.019 RESID 16 (T): CB 70.587 70.587 71.345 -0.758 RESID 16 (T): H 8.542 8.542 8.509 0.033 RESID 17 (G): N 111.198 111.198 112.003 -0.805 RESID 17 (G): CA 44.935 44.935 43.309 1.626 RESID 17 (G): H 8.652 8.652 8.797 -0.145 RESID 18 (C): N 121.320 121.320 119.686 1.634 RESID 18 (C): HA 4.900 4.900 4.706 0.194 RESID 18 (C): CA 53.478 53.478 58.124 -4.646 RESID 18 (C): CB 38.950 38.950 28.002 10.948 RESID 18 (C): H 8.614 8.614 8.495 0.119 RESID 19 (V): N 131.277 131.277 129.295 1.982 RESID 19 (V): HA 3.933 3.933 4.597 -0.664 RESID 19 (V): CA 59.593 59.593 59.587 0.006 RESID 19 (V): CB 33.295 33.295 33.883 -0.588 RESID 19 (V): H 9.171 9.171 9.120 0.051 RESID 20 (P): HA 3.986 3.986 4.444 -0.458 RESID 20 (P): CA 62.240 62.240 62.562 -0.322 RESID 20 (P): CB 31.967 31.967 32.483 -0.516 RESID 21 (A): N 127.536 127.536 123.351 4.185 RESID 21 (A): HA 3.858 3.858 4.040 -0.182 RESID 21 (A): CA 53.423 53.423 53.125 0.298 RESID 21 (A): CB 17.541 17.541 18.545 -1.004 RESID 21 (A): H 8.236 8.236 8.179 0.057 RESID 22 (G): N 114.694 114.694 112.146 2.548 RESID 22 (G): CA 45.765 45.765 45.431 0.334 RESID 22 (G): H 7.193 7.193 8.124 -0.931 RESID 23 (G): N 110.578 110.578 108.556 2.022 RESID 23 (G): CA 44.078 44.078 43.891 0.187 RESID 23 (G): H 8.221 8.221 8.015 0.206 RESID 24 (N): N 115.603 115.603 116.005 -0.402 RESID 24 (N): HA 5.548 5.548 5.194 0.354 RESID 24 (N): CA 51.341 51.341 52.765 -1.424 RESID 24 (N): CB 42.173 42.173 42.063 0.110 RESID 24 (N): H 8.301 8.301 8.339 -0.038 RESID 25 (L): N 119.164 119.164 120.412 -1.248 RESID 25 (L): HA 4.421 4.421 4.876 -0.455 RESID 25 (L): CA 54.643 54.643 54.205 0.438 RESID 25 (L): CB 49.271 49.271 46.110 3.161 RESID 25 (L): H 8.899 8.899 8.904 -0.005 RESID 26 (I): N 126.281 126.281 123.153 3.128 RESID 26 (I): HA 4.608 4.608 4.125 0.483 RESID 26 (I): CA 60.721 60.721 61.283 -0.562 RESID 26 (I): CB 37.463 37.463 38.073 -0.610 RESID 26 (I): H 8.268 8.268 8.379 -0.111 RESID 27 (I): N 129.850 129.850 129.193 0.657 RESID 27 (I): HA 4.143 4.143 4.389 -0.246 RESID 27 (I): CA 60.421 60.421 60.150 0.271 RESID 27 (I): CB 39.969 39.969 40.096 -0.127 RESID 27 (I): H 9.225 9.225 8.852 0.373 RESID 28 (R): N 128.111 128.111 128.212 -0.101 RESID 28 (R): HA 4.029 4.029 4.415 -0.386 RESID 28 (R): CA 56.030 56.030 55.643 0.387 RESID 28 (R): CB 30.085 30.085 30.979 -0.894 RESID 28 (R): H 8.598 8.598 8.766 -0.168 RESID 29 (V): N 125.854 125.854 126.731 -0.877 RESID 29 (V): HA 3.812 3.812 4.300 -0.488 RESID 29 (V): CA 60.972 60.972 61.262 -0.290 RESID 29 (V): CB 30.479 30.479 30.450 0.029 RESID 29 (V): H 8.227 8.227 8.360 -0.133 RESID 30 (G): N 112.077 112.077 115.606 -3.529 RESID 30 (G): CA 45.457 45.457 46.509 -1.052 RESID 30 (G): H 8.228 8.228 7.914 0.314 RESID 31 (S): N 116.389 116.389 118.729 -2.340 RESID 31 (S): HA 4.412 4.412 4.564 -0.152 RESID 31 (S): CA 57.774 57.774 58.840 -1.066 RESID 31 (S): CB 63.531 63.531 63.489 0.042 RESID 31 (S): H 8.846 8.846 8.329 0.517 RESID 32 (D): N 117.859 117.859 121.467 -3.608 RESID 32 (D): HA 4.710 4.710 4.779 -0.070 RESID 32 (D): CA 54.633 54.633 53.306 1.327 RESID 32 (D): CB 43.282 43.282 40.708 2.574 RESID 32 (D): H 8.170 8.170 7.853 0.317 RESID 33 (H): N 112.292 112.292 115.878 -3.586 RESID 33 (H): HA 4.873 4.873 4.038 0.835 RESID 33 (H): CA 55.121 55.121 57.468 -2.347 RESID 33 (H): CB 29.058 29.058 30.078 -1.020 RESID 33 (H): H 7.414 7.414 8.139 -0.725 RESID 34 (S): N 113.513 113.513 113.803 -0.290 RESID 34 (S): HA 4.833 4.833 4.750 0.083 RESID 34 (S): CA 56.411 56.411 57.612 -1.201 RESID 34 (S): CB 66.064 66.064 65.810 0.254 RESID 34 (S): H 8.231 8.231 7.782 0.449 RESID 35 (Y): N 117.665 117.665 119.480 -1.815 RESID 35 (Y): HA 5.053 5.053 5.018 0.035 RESID 35 (Y): CA 54.855 54.855 56.321 -1.466 RESID 35 (Y): CB 43.014 43.014 41.458 1.556 RESID 35 (Y): H 8.550 8.550 9.037 -0.487 RESID 36 (L): N 125.141 125.141 124.820 0.321 RESID 36 (L): HA 4.695 4.695 4.553 0.142 RESID 36 (L): CA 54.334 54.334 54.864 -0.530 RESID 36 (L): CB 41.134 41.134 43.017 -1.883 RESID 36 (L): H 8.727 8.727 9.001 -0.274 RESID 37 (I): N 128.082 128.082 126.366 1.716 RESID 37 (I): HA 4.607 4.607 5.118 -0.511 RESID 37 (I): CA 57.248 57.248 58.776 -1.528 RESID 37 (I): CB 36.877 36.877 39.713 -2.836 RESID 37 (I): H 8.784 8.784 9.140 -0.356 RESID 38 (R): N 123.179 123.179 125.853 -2.674 RESID 38 (R): HA 4.899 4.899 4.991 -0.092 RESID 38 (R): CA 53.903 53.903 53.741 0.162 RESID 38 (R): CB 30.846 30.846 33.872 -3.026 RESID 38 (R): H 8.969 8.969 8.869 0.100 RESID 39 (A): N 121.356 121.356 125.835 -4.479 RESID 39 (A): HA 5.484 5.484 5.196 0.288 RESID 39 (A): CA 49.469 49.469 50.000 -0.531 RESID 39 (A): CB 23.163 23.163 22.239 0.924 RESID 39 (A): H 8.351 8.351 8.562 -0.211 RESID 40 (T): N 112.928 112.928 113.211 -0.283 RESID 40 (T): HA 4.579 4.579 4.369 0.210 RESID 40 (T): CA 60.520 60.520 60.580 -0.060 RESID 40 (T): CB 71.257 71.257 69.793 1.464 RESID 40 (T): H 8.937 8.937 8.133 0.804 RESID 41 (V): N 116.259 116.259 120.969 -4.710 RESID 41 (V): HA 3.725 3.725 3.936 -0.211 RESID 41 (V): CA 65.196 65.196 64.384 0.812 RESID 41 (V): CB 31.015 31.015 31.457 -0.443 RESID 41 (V): H 8.803 8.803 8.544 0.259 RESID 42 (S): N 112.207 112.207 113.480 -1.273 RESID 42 (S): HA 4.574 4.574 4.486 0.088 RESID 42 (S): CA 56.921 56.921 57.343 -0.422 RESID 42 (S): CB 62.406 62.406 63.134 -0.728 RESID 42 (S): H 7.437 7.437 7.622 -0.185 RESID 43 (C): N 111.198 111.198 120.175 -8.977 RESID 43 (C): HA 4.306 4.306 4.178 0.128 RESID 43 (C): CA 53.508 53.508 59.984 -6.476 RESID 43 (C): CB 31.318 31.318 26.277 5.041 RESID 43 (C): H 7.992 7.992 8.020 -0.028 RESID 44 (G): N 107.572 107.572 115.500 -7.928 RESID 44 (G): CA 45.624 45.624 44.760 0.864 RESID 44 (G): H 8.260 8.260 8.260 0.000 RESID 45 (L): N 128.666 128.666 124.987 3.679 RESID 45 (L): HA 5.513 5.513 4.208 1.305 RESID 45 (L): CA 53.520 53.520 56.301 -2.781 RESID 45 (L): CB 44.660 44.660 42.254 2.406 RESID 45 (L): H 8.872 8.872 8.563 0.309 RESID 46 (S): N 112.566 112.566 115.635 -3.069 RESID 46 (S): HA 4.450 4.450 4.672 -0.222 RESID 46 (S): CA 57.131 57.131 57.327 -0.196 RESID 46 (S): CB 65.678 65.678 65.640 0.038 RESID 46 (S): H 8.842 8.842 8.023 0.819 RESID 47 (L): N 122.920 122.920 124.161 -1.241 RESID 47 (L): HA 4.371 4.371 4.993 -0.622 RESID 47 (L): CA 53.414 53.414 53.337 0.077 RESID 47 (L): CB 42.524 42.524 43.890 -1.366 RESID 47 (L): H 8.725 8.725 8.442 0.283 RESID 48 (N): N 124.391 124.391 124.521 -0.130 RESID 48 (N): HA 4.329 4.329 4.777 -0.448 RESID 48 (N): CA 51.800 51.800 53.184 -1.385 RESID 48 (N): CB 40.404 40.404 38.962 1.442 RESID 48 (N): H 8.244 8.244 7.957 0.287 RESID 49 (P): HA 4.400 4.400 4.472 -0.072 RESID 49 (P): CA 64.435 64.435 64.782 -0.347 RESID 49 (P): CB 31.733 31.733 31.974 -0.241 RESID 50 (S): N 111.068 111.068 113.230 -2.162 RESID 50 (S): HA 4.650 4.650 4.263 0.387 RESID 50 (S): CA 58.921 58.921 59.760 -0.839 RESID 50 (S): CB 63.136 63.136 63.324 -0.188 RESID 50 (S): H 7.503 7.503 8.646 -1.143 RESID 51 (Q): N 120.950 120.950 118.348 2.602 RESID 51 (Q): HA 4.675 4.675 4.513 0.162 RESID 51 (Q): CA 55.021 55.021 54.334 0.687 RESID 51 (Q): CB 33.062 33.062 32.097 0.965 RESID 51 (Q): H 8.227 8.227 7.163 1.064 RESID 52 (S): N 111.494 111.494 114.684 -3.190 RESID 52 (S): HA 4.491 4.491 4.516 -0.025 RESID 52 (S): CA 56.428 56.428 57.612 -1.184 RESID 52 (S): CB 65.576 65.576 65.166 0.410 RESID 52 (S): H 7.640 7.640 8.239 -0.599 RESID 53 (F): N 120.440 120.440 122.469 -2.029 RESID 53 (F): HA 4.406 4.406 4.150 0.256 RESID 53 (F): CA 60.287 60.287 59.029 1.258 RESID 53 (F): CB 39.905 39.905 38.952 0.953 RESID 53 (F): H 8.275 8.275 8.117 0.158 RESID 54 (I): N 117.110 117.110 118.514 -1.404 RESID 54 (I): HA 4.639 4.639 4.560 0.079 RESID 54 (I): CA 59.721 59.721 60.073 -0.352 RESID 54 (I): CB 41.361 41.361 41.668 -0.307 RESID 54 (I): H 8.445 8.445 7.689 0.756 RESID 55 (N): N 113.121 113.121 118.844 -5.723 RESID 55 (N): HA 4.289 4.289 4.410 -0.121 RESID 55 (N): CA 54.121 54.121 54.345 -0.224 RESID 55 (N): CB 37.095 37.095 37.512 -0.417 RESID 55 (N): H 8.889 8.889 9.194 -0.305 RESID 56 (G): N 107.932 107.932 102.416 5.516 RESID 56 (G): CA 45.800 45.800 45.105 0.695 RESID 56 (G): H 8.893 8.893 8.570 0.323 RESID 57 (E): N 119.260 119.260 121.337 -2.077 RESID 57 (E): HA 4.560 4.560 4.421 0.139 RESID 57 (E): CA 55.671 55.671 57.984 -2.313 RESID 57 (E): CB 30.016 30.016 30.382 -0.366 RESID 57 (E): H 7.594 7.594 7.996 -0.402 RESID 58 (S): N 109.893 109.893 112.402 -2.509 RESID 58 (S): HA 2.958 2.958 3.978 -1.020 RESID 58 (S): CA 56.966 56.966 57.013 -0.047 RESID 58 (S): CB 64.747 64.747 65.378 -0.631 RESID 58 (S): H 8.219 8.219 8.757 -0.538 RESID 59 (L): N 120.210 120.210 121.280 -1.070 RESID 59 (L): HA 5.089 5.089 5.105 -0.016 RESID 59 (L): CA 52.828 52.828 53.525 -0.697 RESID 59 (L): CB 46.525 46.525 45.245 1.280 RESID 59 (L): H 7.628 7.628 8.127 -0.499 RESID 60 (A): N 127.751 127.751 125.587 2.164 RESID 60 (A): HA 4.671 4.671 4.610 0.061 RESID 60 (A): CA 50.721 50.721 51.312 -0.591 RESID 60 (A): CB 23.163 23.163 22.300 0.862 RESID 60 (A): H 9.310 9.310 8.793 0.517 RESID 61 (S): N 114.104 114.104 116.167 -2.063 RESID 61 (S): HA 4.618 4.618 4.519 0.099 RESID 61 (S): CA 58.021 58.021 57.696 0.325 RESID 61 (S): CB 63.134 63.134 63.667 -0.533 RESID 61 (S): H 8.644 8.644 8.488 0.156 RESID 62 (G): N 112.403 112.403 114.311 -1.908 RESID 62 (G): CA 44.473 44.473 44.890 -0.417 RESID 62 (G): H 8.094 8.094 8.224 -0.130 RESID 63 (G): N 108.718 108.718 107.466 1.252 RESID 63 (G): CA 43.971 43.971 45.078 -1.107 RESID 63 (G): H 7.960 7.960 8.313 -0.353 RESID 64 (R): N 122.466 122.466 119.796 2.670 RESID 64 (R): HA 5.018 5.018 4.741 0.277 RESID 64 (R): CA 54.717 54.717 55.337 -0.620 RESID 64 (R): CB 31.111 31.111 30.959 0.152 RESID 64 (R): H 8.687 8.687 8.323 0.364 N HA C CA CB H RESID 3 (T): 1.996 -0.073 ----- 1.167 -2.086 -0.139 RESID 4 (A): 5.977 -0.043 ----- -1.278 0.496 0.791 RESID 5 (N): -2.872 0.027 ----- -1.385 -0.702 0.054 RESID 6 (I): -2.877 0.105 ----- -2.938 -3.120 -0.090 RESID 7 (L): 1.381 -0.030 ----- -0.681 -0.815 0.192 RESID 8 (N): -2.255 -0.210 ----- -0.914 -0.337 0.086 RESID 9 (I): 0.467 -0.035 ----- 0.247 0.169 0.202 RESID 10 (N): 0.624 0.088 ----- -0.374 0.200 -0.615 RESID 11 (E): -4.542 -0.398 ----- 0.254 -2.212 0.009 RESID 12 (V): 0.776 -0.241 ----- -0.532 -0.288 -1.142 RESID 13 (V): -3.369 -0.008 ----- -0.592 -0.658 -0.230 RESID 14 (I): -1.729 -0.055 ----- 0.442 0.703 0.198 RESID 15 (A): 0.175 -0.248 ----- 0.651 0.549 -0.099 RESID 16 (T): 1.109 0.208 ----- -1.019 -0.758 0.033 RESID 17 (G): -0.805 ----- ----- 1.626 ----- -0.145 RESID 18 (C): 1.634 0.194 ----- -4.646 10.948 0.119 RESID 19 (V): 1.982 -0.664 ----- 0.006 -0.588 0.051 RESID 20 (P): ----- -0.458 ----- -0.322 -0.516 ----- RESID 21 (A): 4.185 -0.182 ----- 0.298 -1.004 0.057 RESID 22 (G): 2.548 ----- ----- 0.334 ----- -0.931 RESID 23 (G): 2.022 ----- ----- 0.187 ----- 0.206 RESID 24 (N): -0.402 0.354 ----- -1.424 0.110 -0.038 RESID 25 (L): -1.248 -0.455 ----- 0.438 3.161 -0.005 RESID 26 (I): 3.128 0.483 ----- -0.562 -0.610 -0.111 RESID 27 (I): 0.657 -0.246 ----- 0.271 -0.127 0.373 RESID 28 (R): -0.101 -0.386 ----- 0.387 -0.894 -0.168 RESID 29 (V): -0.877 -0.488 ----- -0.290 0.029 -0.133 RESID 30 (G): -3.529 ----- ----- -1.052 ----- 0.314 RESID 31 (S): -2.340 -0.152 ----- -1.066 0.042 0.517 RESID 32 (D): -3.608 -0.070 ----- 1.327 2.574 0.317 RESID 33 (H): -3.586 0.835 ----- -2.347 -1.020 -0.725 RESID 34 (S): -0.290 0.083 ----- -1.201 0.254 0.449 RESID 35 (Y): -1.815 0.035 ----- -1.466 1.556 -0.487 RESID 36 (L): 0.321 0.142 ----- -0.530 -1.883 -0.274 RESID 37 (I): 1.716 -0.511 ----- -1.528 -2.836 -0.356 RESID 38 (R): -2.674 -0.092 ----- 0.162 -3.026 0.100 RESID 39 (A): -4.479 0.288 ----- -0.531 0.924 -0.211 RESID 40 (T): -0.283 0.210 ----- -0.060 1.464 0.804 RESID 41 (V): -4.710 -0.211 ----- 0.812 -0.443 0.259 RESID 42 (S): -1.273 0.088 ----- -0.422 -0.728 -0.185 RESID 43 (C): -8.977 0.128 ----- -6.476 5.041 -0.028 RESID 44 (G): -7.928 ----- ----- 0.864 ----- 0.000 RESID 45 (L): 3.679 1.305 ----- -2.781 2.406 0.309 RESID 46 (S): -3.069 -0.222 ----- -0.196 0.038 0.819 RESID 47 (L): -1.241 -0.622 ----- 0.077 -1.366 0.283 RESID 48 (N): -0.130 -0.448 ----- -1.385 1.442 0.287 RESID 49 (P): ----- -0.072 ----- -0.347 -0.241 ----- RESID 50 (S): -2.162 0.387 ----- -0.839 -0.188 -1.143 RESID 51 (Q): 2.602 0.162 ----- 0.687 0.965 1.064 RESID 52 (S): -3.190 -0.025 ----- -1.184 0.410 -0.599 RESID 53 (F): -2.029 0.256 ----- 1.258 0.953 0.158 RESID 54 (I): -1.404 0.079 ----- -0.352 -0.307 0.756 RESID 55 (N): -5.723 -0.121 ----- -0.224 -0.417 -0.305 RESID 56 (G): 5.516 ----- ----- 0.695 ----- 0.323 RESID 57 (E): -2.077 0.139 ----- -2.313 -0.366 -0.402 RESID 58 (S): -2.509 -1.020 ----- -0.047 -0.631 -0.538 RESID 59 (L): -1.070 -0.016 ----- -0.697 1.280 -0.499 RESID 60 (A): 2.164 0.061 ----- -0.591 0.862 0.517 RESID 61 (S): -2.063 0.099 ----- 0.325 -0.533 0.156 RESID 62 (G): -1.908 ----- ----- -0.417 ----- -0.130 RESID 63 (G): 1.252 ----- ----- -1.107 ----- -0.353 RESID 64 (R): 2.670 0.277 ----- -0.620 0.152 0.364 DATA CS_STAT_INFO N RMS: 2.981 ppm Count: 61 Average Difference: 0.772 +/- 2.904 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 71 Average Difference: 0.032 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.590 ppm Count: 63 Average Difference: 0.633 +/- 1.470 ppm DATA CS_STAT_INFO CB RMS: 2.423 ppm Count: 55 Average Difference: -0.321 +/- 2.423 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 61 Average Difference: 0.005 +/- 0.448 ppm