For BMRB entry 19486: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.487 110.487 110.422 0.065 RESID 2 (G): C 169.148 169.148 173.536 -4.388 RESID 2 (G): CA 45.079 45.079 44.749 0.330 RESID 2 (G): H 8.216 8.216 8.653 -0.437 RESID 3 (S): N 114.424 114.424 116.893 -2.469 RESID 3 (S): HA 4.357 4.357 4.596 -0.239 RESID 3 (S): C 169.812 169.812 173.756 -3.944 RESID 3 (S): CA 58.382 58.382 58.400 -0.018 RESID 3 (S): CB 64.088 64.088 64.259 -0.171 RESID 3 (S): H 7.996 7.996 8.203 -0.207 RESID 4 (H): N 122.476 122.476 126.220 -3.744 RESID 4 (H): HA 4.608 4.608 4.367 0.241 RESID 4 (H): C 170.682 170.682 173.658 -2.976 RESID 4 (H): CA 55.362 55.362 56.321 -0.959 RESID 4 (H): CB 30.816 30.816 28.317 2.499 RESID 4 (H): H 8.315 8.315 8.465 -0.150 RESID 5 (K): N 125.975 125.975 121.631 4.344 RESID 5 (K): HA 4.755 4.755 4.555 0.200 RESID 5 (K): C 172.684 172.684 175.220 -2.536 RESID 5 (K): CA 55.663 55.663 54.482 1.181 RESID 5 (K): CB 35.248 35.248 35.605 -0.357 RESID 5 (K): H 8.655 8.655 7.586 1.069 RESID 6 (C): N 127.588 127.588 126.364 1.224 RESID 6 (C): HA 4.456 4.456 4.513 -0.057 RESID 6 (C): C 175.723 175.723 176.470 -0.747 RESID 6 (C): CA 60.218 60.218 59.339 0.879 RESID 6 (C): CB 29.713 29.713 26.825 2.888 RESID 6 (C): H 9.046 9.046 9.115 -0.069 RESID 7 (N): N 128.450 128.450 127.015 1.435 RESID 7 (N): HA 4.608 4.608 4.410 0.198 RESID 7 (N): C 172.781 172.781 175.444 -2.663 RESID 7 (N): CA 55.018 55.018 55.267 -0.249 RESID 7 (N): CB 38.141 38.141 37.788 0.352 RESID 7 (N): H 9.075 9.075 8.827 0.248 RESID 8 (V): N 123.473 123.473 119.492 3.981 RESID 8 (V): HA 3.805 3.805 3.857 -0.052 RESID 8 (V): C 176.694 176.694 177.100 -0.406 RESID 8 (V): CA 65.026 65.026 64.572 0.454 RESID 8 (V): CB 32.962 32.962 31.282 1.681 RESID 8 (V): H 9.223 9.223 8.009 1.214 RESID 9 (C): N 118.379 118.379 115.799 2.580 RESID 9 (C): HA 5.159 5.159 4.601 0.558 RESID 9 (C): C 173.754 173.754 175.321 -1.567 RESID 9 (C): CA 58.452 58.452 59.431 -0.980 RESID 9 (C): CB 32.344 32.344 28.909 3.435 RESID 9 (C): H 8.457 8.457 7.910 0.547 RESID 10 (S): N 114.054 114.054 111.945 2.109 RESID 10 (S): HA 4.260 4.260 4.208 0.052 RESID 10 (S): C 169.209 169.209 175.588 -6.379 RESID 10 (S): CA 61.286 61.286 59.896 1.390 RESID 10 (S): CB 62.173 62.173 61.480 0.693 RESID 10 (S): H 7.910 7.910 8.650 -0.740 RESID 11 (R): N 122.514 122.514 119.503 3.011 RESID 11 (R): HA 4.078 4.078 4.140 -0.062 RESID 11 (R): C 172.193 172.193 176.735 -4.542 RESID 11 (R): CA 57.889 57.889 58.485 -0.596 RESID 11 (R): CB 31.569 31.569 30.391 1.178 RESID 11 (R): H 8.047 8.047 8.450 -0.403 RESID 12 (T): N 111.399 111.399 107.947 3.452 RESID 12 (T): HA 4.896 4.896 4.333 0.563 RESID 12 (T): C 168.910 168.910 172.089 -3.179 RESID 12 (T): CA 60.396 60.396 61.038 -0.643 RESID 12 (T): CB 71.239 71.239 69.296 1.943 RESID 12 (T): H 7.716 7.716 7.608 0.108 RESID 13 (F): N 118.814 118.814 117.243 1.571 RESID 13 (F): HA 4.440 4.440 5.001 -0.561 RESID 13 (F): C 173.256 173.256 173.806 -0.550 RESID 13 (F): CA 57.579 57.579 57.210 0.369 RESID 13 (F): CB 43.109 43.109 39.934 3.175 RESID 13 (F): H 8.527 8.527 7.993 0.534 RESID 14 (F): N 119.476 119.476 121.765 -2.289 RESID 14 (F): HA 4.800 4.800 4.457 0.343 RESID 14 (F): C 173.255 173.255 175.273 -2.018 RESID 14 (F): CA 59.206 59.206 59.497 -0.291 RESID 14 (F): CB 39.436 39.436 39.620 -0.184 RESID 14 (F): H 8.975 8.975 8.521 0.454 RESID 15 (S): N 111.316 111.316 112.453 -1.137 RESID 15 (S): HA 4.573 4.573 4.791 -0.218 RESID 15 (S): C 169.172 169.172 174.549 -5.377 RESID 15 (S): CA 55.948 55.948 57.693 -1.745 RESID 15 (S): CB 67.029 67.029 64.447 2.582 RESID 15 (S): H 7.813 7.813 7.920 -0.107 RESID 16 (E): N 123.055 123.055 122.234 0.821 RESID 16 (E): HA 3.420 3.420 3.917 -0.497 RESID 16 (E): C 179.932 179.932 177.780 2.152 RESID 16 (E): CA 59.294 59.294 59.777 -0.483 RESID 16 (E): CB 29.038 29.038 29.584 -0.546 RESID 16 (E): H 8.755 8.755 8.773 -0.018 RESID 17 (N): N 117.537 117.537 117.817 -0.280 RESID 17 (N): HA 4.285 4.285 4.642 -0.357 RESID 17 (N): C 177.403 177.403 177.600 -0.197 RESID 17 (N): CA 56.444 56.444 55.469 0.974 RESID 17 (N): CB 37.954 37.954 37.576 0.378 RESID 17 (N): H 8.548 8.548 8.530 0.018 RESID 18 (G): N 108.587 108.587 109.313 -0.726 RESID 18 (G): C 175.491 175.491 176.617 -1.126 RESID 18 (G): CA 46.689 46.689 47.107 -0.418 RESID 18 (G): H 8.038 8.038 8.470 -0.432 RESID 19 (L): N 123.120 123.120 122.729 0.391 RESID 19 (L): HA 3.217 3.217 4.272 -1.055 RESID 19 (L): C 176.975 176.975 178.914 -1.939 RESID 19 (L): CA 57.774 57.774 57.606 0.168 RESID 19 (L): CB 40.895 40.895 41.638 -0.743 RESID 19 (L): H 7.240 7.240 8.163 -0.923 RESID 20 (R): N 119.506 119.506 118.278 1.228 RESID 20 (R): HA 3.784 3.784 4.001 -0.217 RESID 20 (R): C 181.705 181.705 178.955 2.750 RESID 20 (R): CA 60.383 60.383 58.695 1.688 RESID 20 (R): CB 29.927 29.927 29.318 0.609 RESID 20 (R): H 8.426 8.426 7.680 0.746 RESID 21 (E): N 117.954 117.954 119.068 -1.114 RESID 21 (E): HA 3.940 3.940 4.119 -0.179 RESID 21 (E): C 180.973 180.973 179.361 1.612 RESID 21 (E): CA 59.155 59.155 59.043 0.112 RESID 21 (E): CB 29.622 29.622 29.592 0.030 RESID 21 (E): H 7.961 7.961 8.197 -0.236 RESID 22 (H): N 119.084 119.084 120.095 -1.011 RESID 22 (H): HA 4.236 4.236 4.397 -0.161 RESID 22 (H): C 179.182 179.182 177.720 1.462 RESID 22 (H): CA 58.860 58.860 58.909 -0.049 RESID 22 (H): CB 28.259 28.259 30.004 -1.745 RESID 22 (H): H 7.434 7.434 7.899 -0.465 RESID 23 (L): N 122.153 122.153 120.325 1.828 RESID 23 (L): HA 3.765 3.765 4.181 -0.416 RESID 23 (L): C 181.265 181.265 178.457 2.808 RESID 23 (L): CA 58.587 58.587 57.129 1.458 RESID 23 (L): CB 41.840 41.840 41.636 0.204 RESID 23 (L): H 8.835 8.835 8.189 0.646 RESID 24 (Q): N 115.740 115.740 117.142 -1.402 RESID 24 (Q): HA 4.008 4.008 4.077 -0.069 RESID 24 (Q): C 178.454 178.454 178.195 0.259 RESID 24 (Q): CA 57.970 57.970 57.904 0.066 RESID 24 (Q): CB 28.431 28.431 27.865 0.566 RESID 24 (Q): H 7.142 7.142 7.843 -0.701 RESID 25 (T): N 109.376 109.376 111.604 -2.228 RESID 25 (T): HA 4.129 4.129 3.947 0.182 RESID 25 (T): C 173.471 173.471 175.270 -1.799 RESID 25 (T): CA 63.754 63.754 64.594 -0.840 RESID 25 (T): CB 69.467 69.467 68.350 1.117 RESID 25 (T): H 7.801 7.801 7.703 0.098 RESID 26 (H): N 118.158 118.158 118.913 -0.755 RESID 26 (H): HA 4.891 4.891 4.841 0.050 RESID 26 (H): C 171.847 171.847 175.274 -3.427 RESID 26 (H): CA 55.083 55.083 55.391 -0.308 RESID 26 (H): CB 28.686 28.686 30.304 -1.618 RESID 26 (H): H 7.095 7.095 7.535 -0.440 RESID 27 (R): N 120.083 120.083 120.909 -0.826 RESID 27 (R): HA 4.400 4.400 4.233 0.167 RESID 27 (R): C 175.194 175.194 177.001 -1.807 RESID 27 (R): CA 56.387 56.387 57.452 -1.065 RESID 27 (R): CB 31.260 31.260 30.265 0.995 RESID 27 (R): H 7.630 7.630 7.359 0.271 RESID 28 (G): N 109.773 109.773 109.735 0.038 RESID 28 (G): CA 44.632 44.632 43.680 0.952 RESID 28 (G): H 8.217 8.217 8.115 0.102 RESID 29 (P): HA 4.387 4.387 4.431 -0.044 RESID 29 (P): C 176.069 176.069 176.373 -0.304 RESID 29 (P): CA 63.030 63.030 62.870 0.160 RESID 29 (P): CB 32.227 32.227 32.668 -0.441 RESID 30 (A): N 124.277 124.277 124.272 0.005 RESID 30 (A): HA 4.191 4.191 4.405 -0.214 RESID 30 (A): C 177.466 177.466 177.344 0.122 RESID 30 (A): CA 52.423 52.423 52.211 0.212 RESID 30 (A): CB 19.185 19.185 19.017 0.168 RESID 30 (A): H 8.312 8.312 8.416 -0.104 RESID 31 (K): N 120.503 120.503 120.845 -0.342 RESID 31 (K): HA 4.153 4.153 4.475 -0.322 RESID 31 (K): C 173.444 173.444 175.231 -1.787 RESID 31 (K): CA 55.970 55.970 56.200 -0.230 RESID 31 (K): CB 33.189 33.189 32.850 0.339 RESID 31 (K): H 8.160 8.160 7.818 0.342 RESID 32 (H): N 118.745 118.745 123.070 -4.325 RESID 32 (H): HA 4.642 4.642 5.148 -0.506 RESID 32 (H): C 171.199 171.199 173.104 -1.905 RESID 32 (H): CA 55.641 55.641 55.876 -0.235 RESID 32 (H): CB 32.293 32.293 32.363 -0.070 RESID 32 (H): H 7.888 7.888 8.578 -0.690 RESID 33 (Y): N 120.158 120.158 125.214 -5.056 RESID 33 (Y): HA 4.544 4.544 4.471 0.073 RESID 33 (Y): C 172.174 172.174 173.132 -0.958 RESID 33 (Y): CA 57.776 57.776 57.001 0.775 RESID 33 (Y): CB 39.394 39.394 43.016 -3.622 RESID 33 (Y): H 8.672 8.672 8.725 -0.053 RESID 34 (M): N 123.629 123.629 125.370 -1.741 RESID 34 (M): HA 5.113 5.113 4.952 0.161 RESID 34 (M): C 172.661 172.661 174.804 -2.143 RESID 34 (M): CA 54.285 54.285 53.844 0.441 RESID 34 (M): CB 35.606 35.606 34.556 1.050 RESID 34 (M): H 8.770 8.770 7.881 0.889 RESID 35 (C): N 128.648 128.648 128.066 0.582 RESID 35 (C): HA 4.814 4.814 4.803 0.011 RESID 35 (C): CA 57.229 57.229 56.978 0.251 RESID 35 (C): CB 30.413 30.413 27.786 2.627 RESID 35 (C): H 9.412 9.412 8.693 0.719 RESID 36 (P): HA 4.527 4.527 4.341 0.186 RESID 36 (P): C 175.359 175.359 176.726 -1.367 RESID 36 (P): CA 64.130 64.130 64.986 -0.856 RESID 36 (P): CB 32.327 32.327 31.868 0.459 RESID 37 (I): N 121.680 121.680 118.079 3.601 RESID 37 (I): HA 3.906 3.906 4.131 -0.225 RESID 37 (I): C 176.316 176.316 177.316 -1.000 RESID 37 (I): CA 63.160 63.160 62.593 0.567 RESID 37 (I): CB 38.333 38.333 38.916 -0.583 RESID 37 (I): H 8.802 8.802 7.984 0.818 RESID 38 (C): N 115.962 115.962 115.187 0.775 RESID 38 (C): HA 5.137 5.137 5.021 0.116 RESID 38 (C): C 175.994 175.994 175.957 0.037 RESID 38 (C): CA 58.260 58.260 57.153 1.107 RESID 38 (C): CB 32.806 32.806 28.968 3.838 RESID 38 (C): H 8.070 8.070 8.137 -0.067 RESID 39 (G): N 113.286 113.286 112.379 0.907 RESID 39 (G): C 169.495 169.495 174.685 -5.190 RESID 39 (G): CA 46.446 46.446 46.406 0.040 RESID 39 (G): H 8.113 8.113 8.146 -0.033 RESID 40 (E): N 122.500 122.500 118.793 3.707 RESID 40 (E): HA 4.028 4.028 4.330 -0.302 RESID 40 (E): C 171.486 171.486 176.204 -4.718 RESID 40 (E): CA 57.719 57.719 55.125 2.594 RESID 40 (E): CB 30.434 30.434 30.532 -0.097 RESID 40 (E): H 8.119 8.119 8.314 -0.195 RESID 41 (R): N 120.904 120.904 120.967 -0.063 RESID 41 (R): HA 4.938 4.938 4.686 0.252 RESID 41 (R): C 173.428 173.428 175.927 -2.499 RESID 41 (R): CA 55.153 55.153 56.503 -1.350 RESID 41 (R): CB 32.810 32.810 30.953 1.857 RESID 41 (R): H 8.051 8.051 8.609 -0.558 RESID 42 (F): N 119.481 119.481 124.725 -5.244 RESID 42 (F): HA 4.688 4.688 5.035 -0.347 RESID 42 (F): CA 56.737 56.737 55.196 1.541 RESID 42 (F): CB 41.976 41.976 41.250 0.726 RESID 42 (F): H 8.856 8.856 8.668 0.188 RESID 43 (P): HA 4.789 4.789 4.485 0.304 RESID 43 (P): C 174.319 174.319 176.197 -1.878 RESID 43 (P): CA 63.666 63.666 63.785 -0.118 RESID 43 (P): CB 32.803 32.803 32.074 0.729 RESID 44 (S): N 110.500 110.500 112.822 -2.322 RESID 44 (S): HA 4.601 4.601 4.683 -0.082 RESID 44 (S): C 166.956 166.956 172.906 -5.950 RESID 44 (S): CA 55.700 55.700 57.044 -1.344 RESID 44 (S): CB 67.018 67.018 65.915 1.103 RESID 44 (S): H 7.246 7.246 7.738 -0.492 RESID 45 (L): N 122.780 122.780 122.779 0.001 RESID 45 (L): HA 3.505 3.505 4.379 -0.874 RESID 45 (L): C 181.968 181.968 175.303 6.665 RESID 45 (L): CA 57.272 57.272 54.354 2.918 RESID 45 (L): CB 41.177 41.177 40.270 0.907 RESID 45 (L): H 8.272 8.272 8.875 -0.603 RESID 46 (L): N 121.552 121.552 118.378 3.174 RESID 46 (L): HA 4.034 4.034 4.496 -0.462 RESID 46 (L): C 180.359 180.359 177.818 2.541 RESID 46 (L): CA 58.636 58.636 56.216 2.420 RESID 46 (L): CB 42.115 42.115 43.747 -1.632 RESID 46 (L): H 8.289 8.289 7.587 0.702 RESID 47 (T): N 109.081 109.081 115.424 -6.343 RESID 47 (T): HA 3.980 3.980 3.980 0.000 RESID 47 (T): C 179.649 179.649 176.236 3.413 RESID 47 (T): CA 65.057 65.057 66.164 -1.107 RESID 47 (T): CB 69.160 69.160 68.804 0.356 RESID 47 (T): H 7.456 7.456 7.920 -0.464 RESID 48 (L): N 124.194 124.194 121.965 2.229 RESID 48 (L): HA 3.269 3.269 3.366 -0.097 RESID 48 (L): C 178.335 178.335 177.872 0.463 RESID 48 (L): CA 58.381 58.381 58.348 0.033 RESID 48 (L): CB 40.867 40.867 41.197 -0.330 RESID 48 (L): H 7.582 7.582 7.398 0.184 RESID 49 (T): N 117.072 117.072 114.356 2.716 RESID 49 (T): HA 3.645 3.645 3.852 -0.207 RESID 49 (T): C 175.471 175.471 176.564 -1.093 RESID 49 (T): CA 67.720 67.720 67.290 0.431 RESID 49 (T): CB 68.791 68.791 68.197 0.594 RESID 49 (T): H 8.558 8.558 7.914 0.644 RESID 50 (E): N 120.004 120.004 120.973 -0.969 RESID 50 (E): HA 3.929 3.929 3.959 -0.030 RESID 50 (E): C 179.081 179.081 178.876 0.205 RESID 50 (E): CA 59.130 59.130 59.100 0.030 RESID 50 (E): CB 29.684 29.684 29.070 0.614 RESID 50 (E): H 7.966 7.966 7.803 0.163 RESID 51 (H): N 117.288 117.288 119.828 -2.540 RESID 51 (H): HA 4.249 4.249 4.296 -0.047 RESID 51 (H): C 178.240 178.240 178.194 0.046 RESID 51 (H): CA 58.486 58.486 58.953 -0.467 RESID 51 (H): CB 28.064 28.064 29.733 -1.669 RESID 51 (H): H 7.377 7.377 7.674 -0.297 RESID 52 (K): N 120.729 120.729 119.383 1.346 RESID 52 (K): HA 3.678 3.678 4.129 -0.451 RESID 52 (K): C 178.361 178.361 178.766 -0.405 RESID 52 (K): CA 60.653 60.653 58.958 1.695 RESID 52 (K): CB 32.460 32.460 32.544 -0.084 RESID 52 (K): H 8.572 8.572 7.944 0.628 RESID 53 (V): N 112.220 112.220 114.705 -2.485 RESID 53 (V): HA 4.099 4.099 4.045 0.054 RESID 53 (V): C 175.078 175.078 177.417 -2.339 RESID 53 (V): CA 63.440 63.440 64.867 -1.427 RESID 53 (V): CB 31.387 31.387 31.320 0.067 RESID 53 (V): H 6.940 6.940 7.772 -0.832 RESID 54 (T): N 110.466 110.466 113.156 -2.690 RESID 54 (T): HA 4.135 4.135 4.302 -0.167 RESID 54 (T): C 171.847 171.847 174.444 -2.597 RESID 54 (T): CA 63.056 63.056 61.282 1.774 RESID 54 (T): CB 69.595 69.595 68.133 1.462 RESID 54 (T): H 7.581 7.581 7.522 0.059 N HA C CA CB H RESID 3 (S): -2.469 -0.239 -3.944 -0.018 -0.171 -0.207 RESID 4 (H): -3.744 0.241 -2.976 -0.959 2.499 -0.150 RESID 5 (K): 4.344 0.200 -2.536 1.181 -0.357 1.069 RESID 6 (C): 1.224 -0.057 -0.747 0.879 2.888 -0.069 RESID 7 (N): 1.435 0.198 -2.663 -0.249 0.352 0.248 RESID 8 (V): 3.981 -0.052 -0.406 0.454 1.681 1.214 RESID 9 (C): 2.580 0.558 -1.567 -0.980 3.435 0.547 RESID 10 (S): 2.109 0.052 -6.379 1.390 0.693 -0.740 RESID 11 (R): 3.011 -0.062 -4.542 -0.596 1.178 -0.403 RESID 12 (T): 3.452 0.563 -3.179 -0.643 1.943 0.108 RESID 13 (F): 1.571 -0.561 -0.550 0.369 3.175 0.534 RESID 14 (F): -2.289 0.343 -2.018 -0.291 -0.184 0.454 RESID 15 (S): -1.137 -0.218 -5.377 -1.745 2.582 -0.107 RESID 16 (E): 0.821 -0.497 2.152 -0.483 -0.546 -0.018 RESID 17 (N): -0.280 -0.357 -0.197 0.974 0.378 0.018 RESID 18 (G): -0.726 ----- -1.126 -0.418 ----- -0.432 RESID 19 (L): 0.391 -1.055 -1.939 0.168 -0.743 -0.923 RESID 20 (R): 1.228 -0.217 2.750 1.688 0.609 0.746 RESID 21 (E): -1.114 -0.179 1.612 0.112 0.030 -0.236 RESID 22 (H): -1.011 -0.161 1.462 -0.049 -1.745 -0.465 RESID 23 (L): 1.828 -0.416 2.808 1.458 0.204 0.646 RESID 24 (Q): -1.402 -0.069 0.259 0.066 0.566 -0.701 RESID 25 (T): -2.228 0.182 -1.799 -0.840 1.117 0.098 RESID 26 (H): -0.755 0.050 -3.427 -0.308 -1.618 -0.440 RESID 27 (R): -0.826 0.167 -1.807 -1.065 0.995 0.271 RESID 28 (G): 0.038 ----- ----- 0.952 ----- 0.102 RESID 29 (P): ----- -0.044 -0.304 0.160 -0.441 ----- RESID 30 (A): 0.005 -0.214 0.122 0.212 0.168 -0.104 RESID 31 (K): -0.342 -0.322 -1.787 -0.230 0.339 0.342 RESID 32 (H): -4.325 -0.506 -1.905 -0.235 -0.070 -0.690 RESID 33 (Y): -5.056 0.073 -0.958 0.775 -3.622 -0.053 RESID 34 (M): -1.741 0.161 -2.143 0.441 1.050 0.889 RESID 35 (C): 0.582 0.011 ----- 0.251 2.627 0.719 RESID 36 (P): ----- 0.186 -1.367 -0.856 0.459 ----- RESID 37 (I): 3.601 -0.225 -1.000 0.567 -0.583 0.818 RESID 38 (C): 0.775 0.116 0.037 1.107 3.838 -0.067 RESID 39 (G): 0.907 ----- -5.190 0.040 ----- -0.033 RESID 40 (E): 3.707 -0.302 -4.718 2.594 -0.097 -0.195 RESID 41 (R): -0.063 0.252 -2.499 -1.350 1.857 -0.558 RESID 42 (F): -5.244 -0.347 ----- 1.541 0.726 0.188 RESID 43 (P): ----- 0.304 -1.878 -0.118 0.729 ----- RESID 44 (S): -2.322 -0.082 -5.950 -1.344 1.103 -0.492 RESID 45 (L): 0.001 -0.874 6.665 2.918 0.907 -0.603 RESID 46 (L): 3.174 -0.462 2.541 2.420 -1.632 0.702 RESID 47 (T): -6.343 0.000 3.413 -1.107 0.356 -0.464 RESID 48 (L): 2.229 -0.097 0.463 0.033 -0.330 0.184 RESID 49 (T): 2.716 -0.207 -1.093 0.431 0.594 0.644 RESID 50 (E): -0.969 -0.030 0.205 0.030 0.614 0.163 RESID 51 (H): -2.540 -0.047 0.046 -0.467 -1.669 -0.297 RESID 52 (K): 1.346 -0.451 -0.405 1.695 -0.084 0.628 RESID 53 (V): -2.485 0.054 -2.339 -1.427 0.067 -0.832 RESID 54 (T): -2.690 -0.167 -2.597 1.774 1.462 0.059 DATA CS_STAT_INFO N RMS: 2.491 ppm Count: 50 Average Difference: 0.100 +/- 2.514 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 57 Average Difference: 0.096 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 2.826 ppm Count: 50 Average Difference: 1.263 +/- 2.554 ppm DATA CS_STAT_INFO CA RMS: 1.062 ppm Count: 53 Average Difference: -0.212 +/- 1.050 ppm DATA CS_STAT_INFO CB RMS: 1.521 ppm Count: 49 Average Difference: -0.558 +/- 1.430 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 50 Average Difference: -0.033 +/- 0.523 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.487 110.487 109.504 0.983 RESID 2 (G): C 169.148 169.148 173.022 -3.874 RESID 2 (G): CA 45.079 45.079 45.149 -0.070 RESID 2 (G): H 8.216 8.216 8.713 -0.497 RESID 3 (S): N 114.424 114.424 115.572 -1.148 RESID 3 (S): HA 4.357 4.357 4.487 -0.130 RESID 3 (S): C 169.812 169.812 173.034 -3.222 RESID 3 (S): CA 58.382 58.382 58.043 0.339 RESID 3 (S): CB 64.088 64.088 64.569 -0.481 RESID 3 (S): H 7.996 7.996 8.136 -0.140 RESID 4 (H): N 122.476 122.476 124.553 -2.077 RESID 4 (H): HA 4.608 4.608 4.314 0.294 RESID 4 (H): C 170.682 170.682 174.178 -3.496 RESID 4 (H): CA 55.362 55.362 56.565 -1.203 RESID 4 (H): CB 30.816 30.816 29.644 1.172 RESID 4 (H): H 8.315 8.315 8.382 -0.067 RESID 5 (K): N 125.975 125.975 123.581 2.394 RESID 5 (K): HA 4.755 4.755 4.732 0.023 RESID 5 (K): C 172.684 172.684 176.033 -3.349 RESID 5 (K): CA 55.663 55.663 54.767 0.896 RESID 5 (K): CB 35.248 35.248 34.916 0.332 RESID 5 (K): H 8.655 8.655 7.908 0.747 RESID 6 (C): N 127.588 127.588 123.644 3.944 RESID 6 (C): HA 4.456 4.456 4.453 0.003 RESID 6 (C): C 175.723 175.723 175.907 -0.184 RESID 6 (C): CA 60.218 60.218 60.863 -0.645 RESID 6 (C): CB 29.713 29.713 27.486 2.227 RESID 6 (C): H 9.046 9.046 9.256 -0.210 RESID 7 (N): N 128.450 128.450 116.894 11.556 RESID 7 (N): HA 4.608 4.608 4.342 0.266 RESID 7 (N): C 172.781 172.781 175.449 -2.668 RESID 7 (N): CA 55.018 55.018 55.643 -0.625 RESID 7 (N): CB 38.141 38.141 36.262 1.879 RESID 7 (N): H 9.075 9.075 8.620 0.455 RESID 8 (V): N 123.473 123.473 119.825 3.648 RESID 8 (V): HA 3.805 3.805 3.704 0.101 RESID 8 (V): C 176.694 176.694 177.569 -0.875 RESID 8 (V): CA 65.026 65.026 64.898 0.128 RESID 8 (V): CB 32.962 32.962 31.539 1.423 RESID 8 (V): H 9.223 9.223 8.016 1.207 RESID 9 (C): N 118.379 118.379 116.218 2.161 RESID 9 (C): HA 5.159 5.159 4.413 0.746 RESID 9 (C): C 173.754 173.754 175.849 -2.095 RESID 9 (C): CA 58.452 58.452 60.191 -1.738 RESID 9 (C): CB 32.344 32.344 27.977 4.367 RESID 9 (C): H 8.457 8.457 7.869 0.588 RESID 10 (S): N 114.054 114.054 111.291 2.763 RESID 10 (S): HA 4.260 4.260 4.113 0.147 RESID 10 (S): C 169.209 169.209 174.077 -4.868 RESID 10 (S): CA 61.286 61.286 59.684 1.602 RESID 10 (S): CB 62.173 62.173 62.765 -0.592 RESID 10 (S): H 7.910 7.910 8.701 -0.791 RESID 11 (R): N 122.514 122.514 117.413 5.101 RESID 11 (R): HA 4.078 4.078 4.454 -0.376 RESID 11 (R): C 172.193 172.193 175.729 -3.536 RESID 11 (R): CA 57.889 57.889 55.888 2.001 RESID 11 (R): CB 31.569 31.569 31.120 0.449 RESID 11 (R): H 8.047 8.047 8.074 -0.027 RESID 12 (T): N 111.399 111.399 113.962 -2.563 RESID 12 (T): HA 4.896 4.896 4.311 0.585 RESID 12 (T): C 168.910 168.910 172.484 -3.574 RESID 12 (T): CA 60.396 60.396 61.084 -0.688 RESID 12 (T): CB 71.239 71.239 70.010 1.229 RESID 12 (T): H 7.716 7.716 7.629 0.087 RESID 13 (F): N 118.814 118.814 119.244 -0.430 RESID 13 (F): HA 4.440 4.440 4.886 -0.446 RESID 13 (F): C 173.256 173.256 173.796 -0.540 RESID 13 (F): CA 57.579 57.579 57.703 -0.124 RESID 13 (F): CB 43.109 43.109 39.744 3.365 RESID 13 (F): H 8.527 8.527 7.913 0.614 RESID 14 (F): N 119.476 119.476 122.022 -2.546 RESID 14 (F): HA 4.800 4.800 4.662 0.138 RESID 14 (F): C 173.255 173.255 175.180 -1.925 RESID 14 (F): CA 59.206 59.206 58.611 0.595 RESID 14 (F): CB 39.436 39.436 39.341 0.095 RESID 14 (F): H 8.975 8.975 8.645 0.330 RESID 15 (S): N 111.316 111.316 112.971 -1.655 RESID 15 (S): HA 4.573 4.573 4.456 0.117 RESID 15 (S): C 169.172 169.172 174.417 -5.245 RESID 15 (S): CA 55.948 55.948 57.553 -1.605 RESID 15 (S): CB 67.029 67.029 65.115 1.914 RESID 15 (S): H 7.813 7.813 7.871 -0.058 RESID 16 (E): N 123.055 123.055 121.630 1.425 RESID 16 (E): HA 3.420 3.420 3.864 -0.444 RESID 16 (E): C 179.932 179.932 178.043 1.889 RESID 16 (E): CA 59.294 59.294 59.503 -0.209 RESID 16 (E): CB 29.038 29.038 29.443 -0.405 RESID 16 (E): H 8.755 8.755 8.868 -0.113 RESID 17 (N): N 117.537 117.537 116.386 1.151 RESID 17 (N): HA 4.285 4.285 4.555 -0.270 RESID 17 (N): C 177.403 177.403 177.682 -0.279 RESID 17 (N): CA 56.444 56.444 55.476 0.968 RESID 17 (N): CB 37.954 37.954 37.878 0.076 RESID 17 (N): H 8.548 8.548 8.447 0.101 RESID 18 (G): N 108.587 108.587 108.968 -0.381 RESID 18 (G): C 175.491 175.491 176.455 -0.964 RESID 18 (G): CA 46.689 46.689 47.191 -0.502 RESID 18 (G): H 8.038 8.038 8.371 -0.333 RESID 19 (L): N 123.120 123.120 122.808 0.312 RESID 19 (L): HA 3.217 3.217 4.303 -1.086 RESID 19 (L): C 176.975 176.975 178.805 -1.830 RESID 19 (L): CA 57.774 57.774 57.580 0.194 RESID 19 (L): CB 40.895 40.895 41.745 -0.850 RESID 19 (L): H 7.240 7.240 8.049 -0.809 RESID 20 (R): N 119.506 119.506 118.349 1.157 RESID 20 (R): HA 3.784 3.784 3.913 -0.129 RESID 20 (R): C 181.705 181.705 179.096 2.609 RESID 20 (R): CA 60.383 60.383 59.255 1.128 RESID 20 (R): CB 29.927 29.927 29.582 0.345 RESID 20 (R): H 8.426 8.426 8.023 0.403 RESID 21 (E): N 117.954 117.954 118.730 -0.776 RESID 21 (E): HA 3.940 3.940 4.090 -0.150 RESID 21 (E): C 180.973 180.973 179.420 1.553 RESID 21 (E): CA 59.155 59.155 59.155 -0.000 RESID 21 (E): CB 29.622 29.622 29.731 -0.109 RESID 21 (E): H 7.961 7.961 8.030 -0.069 RESID 22 (H): N 119.084 119.084 119.551 -0.467 RESID 22 (H): HA 4.236 4.236 4.410 -0.174 RESID 22 (H): C 179.182 179.182 177.445 1.737 RESID 22 (H): CA 58.860 58.860 58.688 0.172 RESID 22 (H): CB 28.259 28.259 29.990 -1.731 RESID 22 (H): H 7.434 7.434 8.022 -0.588 RESID 23 (L): N 122.153 122.153 120.058 2.095 RESID 23 (L): HA 3.765 3.765 4.168 -0.403 RESID 23 (L): C 181.265 181.265 178.569 2.696 RESID 23 (L): CA 58.587 58.587 57.830 0.757 RESID 23 (L): CB 41.840 41.840 41.810 0.030 RESID 23 (L): H 8.835 8.835 8.212 0.623 RESID 24 (Q): N 115.740 115.740 115.691 0.049 RESID 24 (Q): HA 4.008 4.008 4.195 -0.187 RESID 24 (Q): C 178.454 178.454 177.784 0.670 RESID 24 (Q): CA 57.970 57.970 57.593 0.377 RESID 24 (Q): CB 28.431 28.431 27.972 0.459 RESID 24 (Q): H 7.142 7.142 7.785 -0.643 RESID 25 (T): N 109.376 109.376 111.822 -2.446 RESID 25 (T): HA 4.129 4.129 3.959 0.170 RESID 25 (T): C 173.471 173.471 175.830 -2.359 RESID 25 (T): CA 63.754 63.754 65.427 -1.673 RESID 25 (T): CB 69.467 69.467 68.329 1.138 RESID 25 (T): H 7.801 7.801 7.464 0.337 RESID 26 (H): N 118.158 118.158 118.825 -0.667 RESID 26 (H): HA 4.891 4.891 4.682 0.209 RESID 26 (H): C 171.847 171.847 176.531 -4.684 RESID 26 (H): CA 55.083 55.083 56.931 -1.848 RESID 26 (H): CB 28.686 28.686 30.198 -1.512 RESID 26 (H): H 7.095 7.095 7.461 -0.366 RESID 27 (R): N 120.083 120.083 119.280 0.803 RESID 27 (R): HA 4.400 4.400 4.267 0.133 RESID 27 (R): C 175.194 175.194 177.270 -2.076 RESID 27 (R): CA 56.387 56.387 56.385 0.002 RESID 27 (R): CB 31.260 31.260 30.780 0.480 RESID 27 (R): H 7.630 7.630 7.721 -0.091 RESID 28 (G): N 109.773 109.773 107.224 2.549 RESID 28 (G): CA 44.632 44.632 44.127 0.505 RESID 28 (G): H 8.217 8.217 7.528 0.689 RESID 29 (P): HA 4.387 4.387 4.471 -0.084 RESID 29 (P): C 176.069 176.069 176.494 -0.425 RESID 29 (P): CA 63.030 63.030 62.897 0.133 RESID 29 (P): CB 32.227 32.227 32.068 0.159 RESID 30 (A): N 124.277 124.277 127.974 -3.697 RESID 30 (A): HA 4.191 4.191 4.457 -0.266 RESID 30 (A): C 177.466 177.466 177.425 0.041 RESID 30 (A): CA 52.423 52.423 51.779 0.644 RESID 30 (A): CB 19.185 19.185 18.328 0.857 RESID 30 (A): H 8.312 8.312 8.558 -0.246 RESID 31 (K): N 120.503 120.503 123.420 -2.917 RESID 31 (K): HA 4.153 4.153 4.531 -0.378 RESID 31 (K): C 173.444 173.444 174.721 -1.277 RESID 31 (K): CA 55.970 55.970 55.894 0.076 RESID 31 (K): CB 33.189 33.189 32.621 0.568 RESID 31 (K): H 8.160 8.160 8.481 -0.321 RESID 32 (H): N 118.745 118.745 112.771 5.974 RESID 32 (H): HA 4.642 4.642 5.045 -0.403 RESID 32 (H): C 171.199 171.199 173.053 -1.854 RESID 32 (H): CA 55.641 55.641 54.976 0.665 RESID 32 (H): CB 32.293 32.293 31.735 0.557 RESID 32 (H): H 7.888 7.888 7.638 0.250 RESID 33 (Y): N 120.158 120.158 119.447 0.711 RESID 33 (Y): HA 4.544 4.544 4.571 -0.027 RESID 33 (Y): C 172.174 172.174 173.363 -1.189 RESID 33 (Y): CA 57.776 57.776 56.960 0.816 RESID 33 (Y): CB 39.394 39.394 43.172 -3.777 RESID 33 (Y): H 8.672 8.672 8.949 -0.277 RESID 34 (M): N 123.629 123.629 124.929 -1.300 RESID 34 (M): HA 5.113 5.113 4.966 0.147 RESID 34 (M): C 172.661 172.661 174.698 -2.037 RESID 34 (M): CA 54.285 54.285 54.050 0.235 RESID 34 (M): CB 35.606 35.606 34.773 0.833 RESID 34 (M): H 8.770 8.770 7.930 0.840 RESID 35 (C): N 128.648 128.648 127.426 1.222 RESID 35 (C): HA 4.814 4.814 4.846 -0.032 RESID 35 (C): CA 57.229 57.229 57.196 0.034 RESID 35 (C): CB 30.413 30.413 27.826 2.587 RESID 35 (C): H 9.412 9.412 8.644 0.768 RESID 36 (P): HA 4.527 4.527 4.331 0.196 RESID 36 (P): C 175.359 175.359 177.149 -1.790 RESID 36 (P): CA 64.130 64.130 65.163 -1.033 RESID 36 (P): CB 32.327 32.327 31.985 0.342 RESID 37 (I): N 121.680 121.680 117.817 3.863 RESID 37 (I): HA 3.906 3.906 3.981 -0.075 RESID 37 (I): C 176.316 176.316 177.501 -1.185 RESID 37 (I): CA 63.160 63.160 62.945 0.215 RESID 37 (I): CB 38.333 38.333 38.326 0.007 RESID 37 (I): H 8.802 8.802 8.303 0.499 RESID 38 (C): N 115.962 115.962 114.299 1.663 RESID 38 (C): HA 5.137 5.137 4.959 0.178 RESID 38 (C): C 175.994 175.994 175.993 0.001 RESID 38 (C): CA 58.260 58.260 57.240 1.020 RESID 38 (C): CB 32.806 32.806 29.347 3.459 RESID 38 (C): H 8.070 8.070 8.149 -0.079 RESID 39 (G): N 113.286 113.286 110.812 2.474 RESID 39 (G): C 169.495 169.495 175.199 -5.704 RESID 39 (G): CA 46.446 46.446 45.961 0.485 RESID 39 (G): H 8.113 8.113 8.033 0.080 RESID 40 (E): N 122.500 122.500 119.672 2.828 RESID 40 (E): HA 4.028 4.028 4.284 -0.256 RESID 40 (E): C 171.486 171.486 175.978 -4.492 RESID 40 (E): CA 57.719 57.719 56.767 0.952 RESID 40 (E): CB 30.434 30.434 30.448 -0.014 RESID 40 (E): H 8.119 8.119 7.848 0.271 RESID 41 (R): N 120.904 120.904 121.535 -0.631 RESID 41 (R): HA 4.938 4.938 5.395 -0.457 RESID 41 (R): C 173.428 173.428 175.298 -1.870 RESID 41 (R): CA 55.153 55.153 54.249 0.904 RESID 41 (R): CB 32.810 32.810 32.110 0.700 RESID 41 (R): H 8.051 8.051 8.392 -0.341 RESID 42 (F): N 119.481 119.481 123.081 -3.600 RESID 42 (F): HA 4.688 4.688 5.034 -0.346 RESID 42 (F): CA 56.737 56.737 55.102 1.635 RESID 42 (F): CB 41.976 41.976 41.846 0.130 RESID 42 (F): H 8.856 8.856 8.854 0.002 RESID 43 (P): HA 4.789 4.789 4.489 0.300 RESID 43 (P): C 174.319 174.319 176.008 -1.689 RESID 43 (P): CA 63.666 63.666 63.788 -0.122 RESID 43 (P): CB 32.803 32.803 31.747 1.056 RESID 44 (S): N 110.500 110.500 112.140 -1.640 RESID 44 (S): HA 4.601 4.601 4.670 -0.069 RESID 44 (S): C 166.956 166.956 172.324 -5.368 RESID 44 (S): CA 55.700 55.700 57.223 -1.523 RESID 44 (S): CB 67.018 67.018 65.119 1.899 RESID 44 (S): H 7.246 7.246 7.947 -0.701 RESID 45 (L): N 122.780 122.780 123.228 -0.448 RESID 45 (L): HA 3.505 3.505 4.366 -0.861 RESID 45 (L): C 181.968 181.968 175.034 6.934 RESID 45 (L): CA 57.272 57.272 55.335 1.937 RESID 45 (L): CB 41.177 41.177 40.479 0.698 RESID 45 (L): H 8.272 8.272 8.804 -0.532 RESID 46 (L): N 121.552 121.552 121.862 -0.310 RESID 46 (L): HA 4.034 4.034 4.557 -0.523 RESID 46 (L): C 180.359 180.359 177.362 2.997 RESID 46 (L): CA 58.636 58.636 57.063 1.573 RESID 46 (L): CB 42.115 42.115 43.675 -1.560 RESID 46 (L): H 8.289 8.289 7.804 0.485 RESID 47 (T): N 109.081 109.081 116.400 -7.319 RESID 47 (T): HA 3.980 3.980 4.326 -0.346 RESID 47 (T): C 179.649 179.649 176.365 3.284 RESID 47 (T): CA 65.057 65.057 65.742 -0.685 RESID 47 (T): CB 69.160 69.160 69.024 0.136 RESID 47 (T): H 7.456 7.456 7.910 -0.454 RESID 48 (L): N 124.194 124.194 122.239 1.955 RESID 48 (L): HA 3.269 3.269 3.843 -0.574 RESID 48 (L): C 178.335 178.335 178.385 -0.050 RESID 48 (L): CA 58.381 58.381 58.382 -0.000 RESID 48 (L): CB 40.867 40.867 41.489 -0.622 RESID 48 (L): H 7.582 7.582 7.698 -0.116 RESID 49 (T): N 117.072 117.072 114.489 2.583 RESID 49 (T): HA 3.645 3.645 3.912 -0.267 RESID 49 (T): C 175.471 175.471 176.940 -1.469 RESID 49 (T): CA 67.720 67.720 66.951 0.769 RESID 49 (T): CB 68.791 68.791 68.261 0.530 RESID 49 (T): H 8.558 8.558 7.991 0.567 RESID 50 (E): N 120.004 120.004 121.455 -1.451 RESID 50 (E): HA 3.929 3.929 3.944 -0.015 RESID 50 (E): C 179.081 179.081 178.718 0.363 RESID 50 (E): CA 59.130 59.130 59.377 -0.247 RESID 50 (E): CB 29.684 29.684 29.462 0.222 RESID 50 (E): H 7.966 7.966 7.958 0.008 RESID 51 (H): N 117.288 117.288 119.354 -2.066 RESID 51 (H): HA 4.249 4.249 4.073 0.176 RESID 51 (H): C 178.240 178.240 176.710 1.530 RESID 51 (H): CA 58.486 58.486 58.882 -0.396 RESID 51 (H): CB 28.064 28.064 29.520 -1.456 RESID 51 (H): H 7.377 7.377 7.762 -0.385 RESID 52 (K): N 120.729 120.729 118.334 2.395 RESID 52 (K): HA 3.678 3.678 4.114 -0.436 RESID 52 (K): C 178.361 178.361 179.530 -1.169 RESID 52 (K): CA 60.653 60.653 58.843 1.810 RESID 52 (K): CB 32.460 32.460 32.156 0.304 RESID 52 (K): H 8.572 8.572 7.911 0.661 RESID 53 (V): N 112.220 112.220 116.543 -4.323 RESID 53 (V): HA 4.099 4.099 3.909 0.190 RESID 53 (V): C 175.078 175.078 177.287 -2.209 RESID 53 (V): CA 63.440 63.440 65.355 -1.915 RESID 53 (V): CB 31.387 31.387 31.649 -0.262 RESID 53 (V): H 6.940 6.940 7.668 -0.728 RESID 54 (T): N 110.466 110.466 110.726 -0.260 RESID 54 (T): HA 4.135 4.135 4.327 -0.192 RESID 54 (T): C 171.847 171.847 175.099 -3.252 RESID 54 (T): CA 63.056 63.056 61.339 1.717 RESID 54 (T): CB 69.595 69.595 68.636 0.959 RESID 54 (T): H 7.581 7.581 7.616 -0.035 N HA C CA CB H RESID 3 (S): -1.148 -0.130 -3.222 0.339 -0.481 -0.140 RESID 4 (H): -2.077 0.294 -3.496 -1.203 1.172 -0.067 RESID 5 (K): 2.394 0.023 -3.349 0.896 0.332 0.747 RESID 6 (C): 3.944 0.003 -0.184 -0.645 2.227 -0.210 RESID 7 (N): 11.556 0.266 -2.668 -0.625 1.879 0.455 RESID 8 (V): 3.648 0.101 -0.875 0.128 1.423 1.207 RESID 9 (C): 2.161 0.746 -2.095 -1.738 4.367 0.588 RESID 10 (S): 2.763 0.147 -4.868 1.602 -0.592 -0.791 RESID 11 (R): 5.101 -0.376 -3.536 2.001 0.449 -0.027 RESID 12 (T): -2.563 0.585 -3.574 -0.688 1.229 0.087 RESID 13 (F): -0.430 -0.446 -0.540 -0.124 3.365 0.614 RESID 14 (F): -2.546 0.138 -1.925 0.595 0.095 0.330 RESID 15 (S): -1.655 0.117 -5.245 -1.605 1.914 -0.058 RESID 16 (E): 1.425 -0.444 1.889 -0.209 -0.405 -0.113 RESID 17 (N): 1.151 -0.270 -0.279 0.968 0.076 0.101 RESID 18 (G): -0.381 ----- -0.964 -0.502 ----- -0.333 RESID 19 (L): 0.312 -1.086 -1.830 0.194 -0.850 -0.809 RESID 20 (R): 1.157 -0.129 2.609 1.128 0.345 0.403 RESID 21 (E): -0.776 -0.150 1.553 -0.000 -0.109 -0.069 RESID 22 (H): -0.467 -0.174 1.737 0.172 -1.731 -0.588 RESID 23 (L): 2.095 -0.403 2.696 0.757 0.030 0.623 RESID 24 (Q): 0.049 -0.187 0.670 0.377 0.459 -0.643 RESID 25 (T): -2.446 0.170 -2.359 -1.673 1.138 0.337 RESID 26 (H): -0.667 0.209 -4.684 -1.848 -1.512 -0.366 RESID 27 (R): 0.803 0.133 -2.076 0.002 0.480 -0.091 RESID 28 (G): 2.549 ----- ----- 0.505 ----- 0.689 RESID 29 (P): ----- -0.084 -0.425 0.133 0.159 ----- RESID 30 (A): -3.697 -0.266 0.041 0.644 0.857 -0.246 RESID 31 (K): -2.917 -0.378 -1.277 0.076 0.568 -0.321 RESID 32 (H): 5.974 -0.403 -1.854 0.665 0.557 0.250 RESID 33 (Y): 0.711 -0.027 -1.189 0.816 -3.777 -0.277 RESID 34 (M): -1.300 0.147 -2.037 0.235 0.833 0.840 RESID 35 (C): 1.222 -0.032 ----- 0.034 2.587 0.768 RESID 36 (P): ----- 0.196 -1.790 -1.033 0.342 ----- RESID 37 (I): 3.863 -0.075 -1.185 0.215 0.007 0.499 RESID 38 (C): 1.663 0.178 0.001 1.020 3.459 -0.079 RESID 39 (G): 2.474 ----- -5.704 0.485 ----- 0.080 RESID 40 (E): 2.828 -0.256 -4.492 0.952 -0.014 0.271 RESID 41 (R): -0.631 -0.457 -1.870 0.904 0.700 -0.341 RESID 42 (F): -3.600 -0.346 ----- 1.635 0.130 0.002 RESID 43 (P): ----- 0.300 -1.689 -0.122 1.056 ----- RESID 44 (S): -1.640 -0.069 -5.368 -1.523 1.899 -0.701 RESID 45 (L): -0.448 -0.861 6.934 1.937 0.698 -0.532 RESID 46 (L): -0.310 -0.523 2.997 1.573 -1.560 0.485 RESID 47 (T): -7.319 -0.346 3.284 -0.685 0.136 -0.454 RESID 48 (L): 1.955 -0.574 -0.050 -0.000 -0.622 -0.116 RESID 49 (T): 2.583 -0.267 -1.469 0.769 0.530 0.567 RESID 50 (E): -1.451 -0.015 0.363 -0.247 0.222 0.008 RESID 51 (H): -2.066 0.176 1.530 -0.396 -1.456 -0.385 RESID 52 (K): 2.395 -0.436 -1.169 1.810 0.304 0.661 RESID 53 (V): -4.323 0.190 -2.209 -1.915 -0.262 -0.728 RESID 54 (T): -0.260 -0.192 -3.252 1.717 0.959 -0.035 DATA CS_STAT_INFO N RMS: 3.025 ppm Count: 50 Average Difference: -0.453 +/- 3.021 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 57 Average Difference: 0.093 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 2.807 ppm Count: 50 Average Difference: 1.247 +/- 2.540 ppm DATA CS_STAT_INFO CA RMS: 1.010 ppm Count: 53 Average Difference: -0.159 +/- 1.007 ppm DATA CS_STAT_INFO CB RMS: 1.454 ppm Count: 49 Average Difference: -0.482 +/- 1.386 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 50 Average Difference: -0.032 +/- 0.485 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.487 110.487 113.376 -2.889 RESID 2 (G): C 169.148 169.148 173.309 -4.161 RESID 2 (G): CA 45.079 45.079 44.903 0.176 RESID 2 (G): H 8.216 8.216 8.769 -0.553 RESID 3 (S): N 114.424 114.424 118.752 -4.328 RESID 3 (S): HA 4.357 4.357 4.985 -0.628 RESID 3 (S): C 169.812 169.812 173.641 -3.829 RESID 3 (S): CA 58.382 58.382 57.940 0.442 RESID 3 (S): CB 64.088 64.088 65.593 -1.505 RESID 3 (S): H 7.996 7.996 7.931 0.065 RESID 4 (H): N 122.476 122.476 125.041 -2.565 RESID 4 (H): HA 4.608 4.608 4.754 -0.146 RESID 4 (H): C 170.682 170.682 173.570 -2.888 RESID 4 (H): CA 55.362 55.362 56.397 -1.035 RESID 4 (H): CB 30.816 30.816 32.625 -1.809 RESID 4 (H): H 8.315 8.315 8.702 -0.387 RESID 5 (K): N 125.975 125.975 124.005 1.970 RESID 5 (K): HA 4.755 4.755 4.756 -0.001 RESID 5 (K): C 172.684 172.684 175.740 -3.056 RESID 5 (K): CA 55.663 55.663 54.997 0.666 RESID 5 (K): CB 35.248 35.248 34.163 1.085 RESID 5 (K): H 8.655 8.655 8.007 0.648 RESID 6 (C): N 127.588 127.588 126.741 0.847 RESID 6 (C): HA 4.456 4.456 4.619 -0.163 RESID 6 (C): C 175.723 175.723 175.237 0.486 RESID 6 (C): CA 60.218 60.218 59.847 0.371 RESID 6 (C): CB 29.713 29.713 27.445 2.268 RESID 6 (C): H 9.046 9.046 8.616 0.430 RESID 7 (N): N 128.450 128.450 125.897 2.553 RESID 7 (N): HA 4.608 4.608 4.524 0.084 RESID 7 (N): C 172.781 172.781 176.344 -3.563 RESID 7 (N): CA 55.018 55.018 55.779 -0.760 RESID 7 (N): CB 38.141 38.141 38.593 -0.452 RESID 7 (N): H 9.075 9.075 9.004 0.071 RESID 8 (V): N 123.473 123.473 118.784 4.689 RESID 8 (V): HA 3.805 3.805 3.645 0.160 RESID 8 (V): C 176.694 176.694 177.169 -0.475 RESID 8 (V): CA 65.026 65.026 64.743 0.283 RESID 8 (V): CB 32.962 32.962 31.458 1.504 RESID 8 (V): H 9.223 9.223 7.875 1.348 RESID 9 (C): N 118.379 118.379 115.691 2.688 RESID 9 (C): HA 5.159 5.159 4.579 0.580 RESID 9 (C): C 173.754 173.754 175.085 -1.331 RESID 9 (C): CA 58.452 58.452 59.086 -0.634 RESID 9 (C): CB 32.344 32.344 28.314 4.030 RESID 9 (C): H 8.457 8.457 8.115 0.342 RESID 10 (S): N 114.054 114.054 111.039 3.015 RESID 10 (S): HA 4.260 4.260 4.074 0.186 RESID 10 (S): C 169.209 169.209 173.641 -4.432 RESID 10 (S): CA 61.286 61.286 59.952 1.334 RESID 10 (S): CB 62.173 62.173 61.560 0.613 RESID 10 (S): H 7.910 7.910 8.589 -0.679 RESID 11 (R): N 122.514 122.514 118.585 3.929 RESID 11 (R): HA 4.078 4.078 4.724 -0.646 RESID 11 (R): C 172.193 172.193 174.422 -2.229 RESID 11 (R): CA 57.889 57.889 54.927 2.962 RESID 11 (R): CB 31.569 31.569 32.376 -0.807 RESID 11 (R): H 8.047 8.047 7.599 0.448 RESID 12 (T): N 111.399 111.399 112.842 -1.443 RESID 12 (T): HA 4.896 4.896 5.010 -0.114 RESID 12 (T): C 168.910 168.910 173.205 -4.295 RESID 12 (T): CA 60.396 60.396 60.379 0.017 RESID 12 (T): CB 71.239 71.239 70.789 0.450 RESID 12 (T): H 7.716 7.716 8.073 -0.357 RESID 13 (F): N 118.814 118.814 125.242 -6.428 RESID 13 (F): HA 4.440 4.440 4.596 -0.156 RESID 13 (F): C 173.256 173.256 175.199 -1.943 RESID 13 (F): CA 57.579 57.579 56.140 1.439 RESID 13 (F): CB 43.109 43.109 42.173 0.936 RESID 13 (F): H 8.527 8.527 8.190 0.337 RESID 14 (F): N 119.476 119.476 120.666 -1.190 RESID 14 (F): HA 4.800 4.800 4.319 0.481 RESID 14 (F): C 173.255 173.255 175.765 -2.510 RESID 14 (F): CA 59.206 59.206 59.614 -0.407 RESID 14 (F): CB 39.436 39.436 38.802 0.634 RESID 14 (F): H 8.975 8.975 8.287 0.688 RESID 15 (S): N 111.316 111.316 112.051 -0.735 RESID 15 (S): HA 4.573 4.573 5.281 -0.708 RESID 15 (S): C 169.172 169.172 175.404 -6.232 RESID 15 (S): CA 55.948 55.948 55.539 0.409 RESID 15 (S): CB 67.029 67.029 66.119 0.910 RESID 15 (S): H 7.813 7.813 8.225 -0.412 RESID 16 (E): N 123.055 123.055 124.521 -1.466 RESID 16 (E): HA 3.420 3.420 3.953 -0.533 RESID 16 (E): C 179.932 179.932 178.421 1.511 RESID 16 (E): CA 59.294 59.294 60.268 -0.974 RESID 16 (E): CB 29.038 29.038 29.608 -0.570 RESID 16 (E): H 8.755 8.755 8.643 0.112 RESID 17 (N): N 117.537 117.537 117.565 -0.028 RESID 17 (N): HA 4.285 4.285 4.500 -0.215 RESID 17 (N): C 177.403 177.403 177.495 -0.092 RESID 17 (N): CA 56.444 56.444 55.513 0.931 RESID 17 (N): CB 37.954 37.954 38.167 -0.213 RESID 17 (N): H 8.548 8.548 8.627 -0.079 RESID 18 (G): N 108.587 108.587 108.071 0.516 RESID 18 (G): C 175.491 175.491 175.540 -0.049 RESID 18 (G): CA 46.689 46.689 46.067 0.622 RESID 18 (G): H 8.038 8.038 7.546 0.492 RESID 19 (L): N 123.120 123.120 123.588 -0.468 RESID 19 (L): HA 3.217 3.217 4.048 -0.831 RESID 19 (L): C 176.975 176.975 178.652 -1.677 RESID 19 (L): CA 57.774 57.774 57.529 0.245 RESID 19 (L): CB 40.895 40.895 41.614 -0.719 RESID 19 (L): H 7.240 7.240 7.630 -0.390 RESID 20 (R): N 119.506 119.506 117.815 1.691 RESID 20 (R): HA 3.784 3.784 3.847 -0.063 RESID 20 (R): C 181.705 181.705 178.733 2.972 RESID 20 (R): CA 60.383 60.383 59.839 0.544 RESID 20 (R): CB 29.927 29.927 29.778 0.149 RESID 20 (R): H 8.426 8.426 8.344 0.082 RESID 21 (E): N 117.954 117.954 118.294 -0.340 RESID 21 (E): HA 3.940 3.940 4.069 -0.129 RESID 21 (E): C 180.973 180.973 177.612 3.361 RESID 21 (E): CA 59.155 59.155 58.586 0.569 RESID 21 (E): CB 29.622 29.622 29.366 0.257 RESID 21 (E): H 7.961 7.961 7.611 0.350 RESID 22 (H): N 119.084 119.084 117.540 1.544 RESID 22 (H): HA 4.236 4.236 4.349 -0.113 RESID 22 (H): C 179.182 179.182 177.090 2.092 RESID 22 (H): CA 58.860 58.860 58.536 0.324 RESID 22 (H): CB 28.259 28.259 30.166 -1.907 RESID 22 (H): H 7.434 7.434 7.648 -0.214 RESID 23 (L): N 122.153 122.153 120.080 2.073 RESID 23 (L): HA 3.765 3.765 4.135 -0.370 RESID 23 (L): C 181.265 181.265 179.080 2.185 RESID 23 (L): CA 58.587 58.587 57.706 0.881 RESID 23 (L): CB 41.840 41.840 41.797 0.043 RESID 23 (L): H 8.835 8.835 8.330 0.505 RESID 24 (Q): N 115.740 115.740 116.466 -0.726 RESID 24 (Q): HA 4.008 4.008 4.028 -0.020 RESID 24 (Q): C 178.454 178.454 177.407 1.047 RESID 24 (Q): CA 57.970 57.970 58.358 -0.388 RESID 24 (Q): CB 28.431 28.431 28.407 0.024 RESID 24 (Q): H 7.142 7.142 8.447 -1.305 RESID 25 (T): N 109.376 109.376 108.886 0.490 RESID 25 (T): HA 4.129 4.129 4.150 -0.021 RESID 25 (T): C 173.471 173.471 175.732 -2.261 RESID 25 (T): CA 63.754 63.754 63.919 -0.165 RESID 25 (T): CB 69.467 69.467 69.157 0.310 RESID 25 (T): H 7.801 7.801 7.431 0.370 RESID 26 (H): N 118.158 118.158 120.925 -2.767 RESID 26 (H): HA 4.891 4.891 4.533 0.358 RESID 26 (H): C 171.847 171.847 176.091 -4.244 RESID 26 (H): CA 55.083 55.083 57.898 -2.815 RESID 26 (H): CB 28.686 28.686 29.822 -1.136 RESID 26 (H): H 7.095 7.095 7.544 -0.449 RESID 27 (R): N 120.083 120.083 117.931 2.152 RESID 27 (R): HA 4.400 4.400 4.468 -0.068 RESID 27 (R): C 175.194 175.194 176.571 -1.377 RESID 27 (R): CA 56.387 56.387 54.981 1.406 RESID 27 (R): CB 31.260 31.260 29.325 1.935 RESID 27 (R): H 7.630 7.630 7.421 0.209 RESID 28 (G): N 109.773 109.773 108.299 1.474 RESID 28 (G): CA 44.632 44.632 44.334 0.298 RESID 28 (G): H 8.217 8.217 7.326 0.891 RESID 29 (P): HA 4.387 4.387 4.370 0.017 RESID 29 (P): C 176.069 176.069 176.483 -0.414 RESID 29 (P): CA 63.030 63.030 62.968 0.062 RESID 29 (P): CB 32.227 32.227 31.852 0.375 RESID 30 (A): N 124.277 124.277 127.473 -3.196 RESID 30 (A): HA 4.191 4.191 4.265 -0.074 RESID 30 (A): C 177.466 177.466 176.433 1.033 RESID 30 (A): CA 52.423 52.423 51.399 1.024 RESID 30 (A): CB 19.185 19.185 17.443 1.742 RESID 30 (A): H 8.312 8.312 8.380 -0.068 RESID 31 (K): N 120.503 120.503 118.747 1.756 RESID 31 (K): HA 4.153 4.153 4.223 -0.070 RESID 31 (K): C 173.444 173.444 174.470 -1.026 RESID 31 (K): CA 55.970 55.970 55.714 0.256 RESID 31 (K): CB 33.189 33.189 33.555 -0.366 RESID 31 (K): H 8.160 8.160 7.426 0.734 RESID 32 (H): N 118.745 118.745 116.184 2.561 RESID 32 (H): HA 4.642 4.642 4.679 -0.037 RESID 32 (H): C 171.199 171.199 173.608 -2.409 RESID 32 (H): CA 55.641 55.641 55.693 -0.052 RESID 32 (H): CB 32.293 32.293 30.624 1.669 RESID 32 (H): H 7.888 7.888 8.086 -0.198 RESID 33 (Y): N 120.158 120.158 117.608 2.550 RESID 33 (Y): HA 4.544 4.544 4.836 -0.292 RESID 33 (Y): C 172.174 172.174 173.767 -1.593 RESID 33 (Y): CA 57.776 57.776 55.940 1.836 RESID 33 (Y): CB 39.394 39.394 38.021 1.373 RESID 33 (Y): H 8.672 8.672 7.527 1.145 RESID 34 (M): N 123.629 123.629 123.094 0.535 RESID 34 (M): HA 5.113 5.113 4.860 0.253 RESID 34 (M): C 172.661 172.661 175.090 -2.429 RESID 34 (M): CA 54.285 54.285 53.615 0.670 RESID 34 (M): CB 35.606 35.606 35.200 0.406 RESID 34 (M): H 8.770 8.770 7.900 0.870 RESID 35 (C): N 128.648 128.648 128.709 -0.061 RESID 35 (C): HA 4.814 4.814 4.964 -0.150 RESID 35 (C): CA 57.229 57.229 56.973 0.256 RESID 35 (C): CB 30.413 30.413 27.770 2.643 RESID 35 (C): H 9.412 9.412 9.059 0.353 RESID 36 (P): HA 4.527 4.527 4.295 0.232 RESID 36 (P): C 175.359 175.359 177.127 -1.768 RESID 36 (P): CA 64.130 64.130 65.444 -1.313 RESID 36 (P): CB 32.327 32.327 31.874 0.453 RESID 37 (I): N 121.680 121.680 117.576 4.104 RESID 37 (I): HA 3.906 3.906 3.986 -0.080 RESID 37 (I): C 176.316 176.316 177.304 -0.988 RESID 37 (I): CA 63.160 63.160 62.820 0.340 RESID 37 (I): CB 38.333 38.333 38.418 -0.085 RESID 37 (I): H 8.802 8.802 8.495 0.307 RESID 38 (C): N 115.962 115.962 114.828 1.134 RESID 38 (C): HA 5.137 5.137 5.001 0.136 RESID 38 (C): C 175.994 175.994 176.023 -0.029 RESID 38 (C): CA 58.260 58.260 57.403 0.857 RESID 38 (C): CB 32.806 32.806 29.932 2.874 RESID 38 (C): H 8.070 8.070 8.145 -0.075 RESID 39 (G): N 113.286 113.286 111.430 1.856 RESID 39 (G): C 169.495 169.495 174.730 -5.235 RESID 39 (G): CA 46.446 46.446 46.079 0.367 RESID 39 (G): H 8.113 8.113 8.163 -0.050 RESID 40 (E): N 122.500 122.500 119.850 2.650 RESID 40 (E): HA 4.028 4.028 4.054 -0.026 RESID 40 (E): C 171.486 171.486 175.941 -4.455 RESID 40 (E): CA 57.719 57.719 57.044 0.675 RESID 40 (E): CB 30.434 30.434 30.141 0.293 RESID 40 (E): H 8.119 8.119 7.982 0.137 RESID 41 (R): N 120.904 120.904 122.082 -1.178 RESID 41 (R): HA 4.938 4.938 4.907 0.031 RESID 41 (R): C 173.428 173.428 175.630 -2.202 RESID 41 (R): CA 55.153 55.153 55.510 -0.357 RESID 41 (R): CB 32.810 32.810 31.896 0.914 RESID 41 (R): H 8.051 8.051 8.292 -0.241 RESID 42 (F): N 119.481 119.481 123.148 -3.667 RESID 42 (F): HA 4.688 4.688 4.804 -0.116 RESID 42 (F): CA 56.737 56.737 54.666 2.071 RESID 42 (F): CB 41.976 41.976 40.819 1.157 RESID 42 (F): H 8.856 8.856 8.515 0.341 RESID 43 (P): HA 4.789 4.789 4.144 0.645 RESID 43 (P): C 174.319 174.319 175.898 -1.579 RESID 43 (P): CA 63.666 63.666 63.770 -0.104 RESID 43 (P): CB 32.803 32.803 31.983 0.820 RESID 44 (S): N 110.500 110.500 112.826 -2.326 RESID 44 (S): HA 4.601 4.601 4.498 0.103 RESID 44 (S): C 166.956 166.956 172.655 -5.699 RESID 44 (S): CA 55.700 55.700 56.970 -1.270 RESID 44 (S): CB 67.018 67.018 65.832 1.186 RESID 44 (S): H 7.246 7.246 7.370 -0.124 RESID 45 (L): N 122.780 122.780 122.620 0.160 RESID 45 (L): HA 3.505 3.505 4.718 -1.213 RESID 45 (L): C 181.968 181.968 174.984 6.984 RESID 45 (L): CA 57.272 57.272 54.335 2.937 RESID 45 (L): CB 41.177 41.177 40.397 0.780 RESID 45 (L): H 8.272 8.272 8.832 -0.560 RESID 46 (L): N 121.552 121.552 118.420 3.132 RESID 46 (L): HA 4.034 4.034 4.487 -0.453 RESID 46 (L): C 180.359 180.359 178.046 2.313 RESID 46 (L): CA 58.636 58.636 55.734 2.902 RESID 46 (L): CB 42.115 42.115 42.972 -0.857 RESID 46 (L): H 8.289 8.289 7.518 0.771 RESID 47 (T): N 109.081 109.081 115.126 -6.045 RESID 47 (T): HA 3.980 3.980 4.030 -0.050 RESID 47 (T): C 179.649 179.649 176.145 3.504 RESID 47 (T): CA 65.057 65.057 65.520 -0.463 RESID 47 (T): CB 69.160 69.160 68.860 0.300 RESID 47 (T): H 7.456 7.456 7.677 -0.221 RESID 48 (L): N 124.194 124.194 121.556 2.638 RESID 48 (L): HA 3.269 3.269 3.436 -0.167 RESID 48 (L): C 178.335 178.335 178.443 -0.108 RESID 48 (L): CA 58.381 58.381 58.049 0.332 RESID 48 (L): CB 40.867 40.867 41.035 -0.168 RESID 48 (L): H 7.582 7.582 7.662 -0.080 RESID 49 (T): N 117.072 117.072 115.107 1.965 RESID 49 (T): HA 3.645 3.645 3.952 -0.307 RESID 49 (T): C 175.471 175.471 176.620 -1.149 RESID 49 (T): CA 67.720 67.720 67.019 0.701 RESID 49 (T): CB 68.791 68.791 68.661 0.130 RESID 49 (T): H 8.558 8.558 7.780 0.778 RESID 50 (E): N 120.004 120.004 121.067 -1.063 RESID 50 (E): HA 3.929 3.929 3.905 0.024 RESID 50 (E): C 179.081 179.081 178.963 0.118 RESID 50 (E): CA 59.130 59.130 59.306 -0.175 RESID 50 (E): CB 29.684 29.684 29.607 0.077 RESID 50 (E): H 7.966 7.966 7.782 0.184 RESID 51 (H): N 117.288 117.288 119.174 -1.886 RESID 51 (H): HA 4.249 4.249 4.179 0.070 RESID 51 (H): C 178.240 178.240 176.892 1.348 RESID 51 (H): CA 58.486 58.486 58.901 -0.416 RESID 51 (H): CB 28.064 28.064 29.724 -1.660 RESID 51 (H): H 7.377 7.377 7.836 -0.459 RESID 52 (K): N 120.729 120.729 118.489 2.240 RESID 52 (K): HA 3.678 3.678 4.083 -0.405 RESID 52 (K): C 178.361 178.361 178.896 -0.535 RESID 52 (K): CA 60.653 60.653 58.923 1.730 RESID 52 (K): CB 32.460 32.460 32.228 0.232 RESID 52 (K): H 8.572 8.572 7.710 0.862 RESID 53 (V): N 112.220 112.220 113.687 -1.467 RESID 53 (V): HA 4.099 4.099 4.061 0.038 RESID 53 (V): C 175.078 175.078 178.175 -3.097 RESID 53 (V): CA 63.440 63.440 64.832 -1.392 RESID 53 (V): CB 31.387 31.387 31.833 -0.446 RESID 53 (V): H 6.940 6.940 7.502 -0.562 RESID 54 (T): N 110.466 110.466 113.390 -2.924 RESID 54 (T): HA 4.135 4.135 4.252 -0.117 RESID 54 (T): C 171.847 171.847 174.825 -2.978 RESID 54 (T): CA 63.056 63.056 61.224 1.832 RESID 54 (T): CB 69.595 69.595 67.774 1.821 RESID 54 (T): H 7.581 7.581 7.543 0.038 N HA C CA CB H RESID 3 (S): -4.328 -0.628 -3.829 0.442 -1.505 0.065 RESID 4 (H): -2.565 -0.146 -2.888 -1.035 -1.809 -0.387 RESID 5 (K): 1.970 -0.001 -3.056 0.666 1.085 0.648 RESID 6 (C): 0.847 -0.163 0.486 0.371 2.268 0.430 RESID 7 (N): 2.553 0.084 -3.563 -0.760 -0.452 0.071 RESID 8 (V): 4.689 0.160 -0.475 0.283 1.504 1.348 RESID 9 (C): 2.688 0.580 -1.331 -0.634 4.030 0.342 RESID 10 (S): 3.015 0.186 -4.432 1.334 0.613 -0.679 RESID 11 (R): 3.929 -0.646 -2.229 2.962 -0.807 0.448 RESID 12 (T): -1.443 -0.114 -4.295 0.017 0.450 -0.357 RESID 13 (F): -6.428 -0.156 -1.943 1.439 0.936 0.337 RESID 14 (F): -1.190 0.481 -2.510 -0.407 0.634 0.688 RESID 15 (S): -0.735 -0.708 -6.232 0.409 0.910 -0.412 RESID 16 (E): -1.466 -0.533 1.511 -0.974 -0.570 0.112 RESID 17 (N): -0.028 -0.215 -0.092 0.931 -0.213 -0.079 RESID 18 (G): 0.516 ----- -0.049 0.622 ----- 0.492 RESID 19 (L): -0.468 -0.831 -1.677 0.245 -0.719 -0.390 RESID 20 (R): 1.691 -0.063 2.972 0.544 0.149 0.082 RESID 21 (E): -0.340 -0.129 3.361 0.569 0.257 0.350 RESID 22 (H): 1.544 -0.113 2.092 0.324 -1.907 -0.214 RESID 23 (L): 2.073 -0.370 2.185 0.881 0.043 0.505 RESID 24 (Q): -0.726 -0.020 1.047 -0.388 0.024 -1.305 RESID 25 (T): 0.490 -0.021 -2.261 -0.165 0.310 0.370 RESID 26 (H): -2.767 0.358 -4.244 -2.815 -1.136 -0.449 RESID 27 (R): 2.152 -0.068 -1.377 1.406 1.935 0.209 RESID 28 (G): 1.474 ----- ----- 0.298 ----- 0.891 RESID 29 (P): ----- 0.017 -0.414 0.062 0.375 ----- RESID 30 (A): -3.196 -0.074 1.033 1.024 1.742 -0.068 RESID 31 (K): 1.756 -0.070 -1.026 0.256 -0.366 0.734 RESID 32 (H): 2.561 -0.037 -2.409 -0.052 1.669 -0.198 RESID 33 (Y): 2.550 -0.292 -1.593 1.836 1.373 1.145 RESID 34 (M): 0.535 0.253 -2.429 0.670 0.406 0.870 RESID 35 (C): -0.061 -0.150 ----- 0.256 2.643 0.353 RESID 36 (P): ----- 0.232 -1.768 -1.313 0.453 ----- RESID 37 (I): 4.104 -0.080 -0.988 0.340 -0.085 0.307 RESID 38 (C): 1.134 0.136 -0.029 0.857 2.874 -0.075 RESID 39 (G): 1.856 ----- -5.235 0.367 ----- -0.050 RESID 40 (E): 2.650 -0.026 -4.455 0.675 0.293 0.137 RESID 41 (R): -1.178 0.031 -2.202 -0.357 0.914 -0.241 RESID 42 (F): -3.667 -0.116 ----- 2.071 1.157 0.341 RESID 43 (P): ----- 0.645 -1.579 -0.104 0.820 ----- RESID 44 (S): -2.326 0.103 -5.699 -1.270 1.186 -0.124 RESID 45 (L): 0.160 -1.213 6.984 2.937 0.780 -0.560 RESID 46 (L): 3.132 -0.453 2.313 2.902 -0.857 0.771 RESID 47 (T): -6.045 -0.050 3.504 -0.463 0.300 -0.221 RESID 48 (L): 2.638 -0.167 -0.108 0.332 -0.168 -0.080 RESID 49 (T): 1.965 -0.307 -1.149 0.701 0.130 0.778 RESID 50 (E): -1.063 0.024 0.118 -0.175 0.077 0.184 RESID 51 (H): -1.886 0.070 1.348 -0.416 -1.660 -0.459 RESID 52 (K): 2.240 -0.405 -0.535 1.730 0.232 0.862 RESID 53 (V): -1.467 0.038 -3.097 -1.392 -0.446 -0.562 RESID 54 (T): -2.924 -0.117 -2.978 1.832 1.821 0.038 DATA CS_STAT_INFO N RMS: 2.547 ppm Count: 50 Average Difference: -0.155 +/- 2.569 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 57 Average Difference: 0.074 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 2.874 ppm Count: 50 Average Difference: 1.188 +/- 2.644 ppm DATA CS_STAT_INFO CA RMS: 1.152 ppm Count: 53 Average Difference: -0.378 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 1.273 ppm Count: 49 Average Difference: -0.443 +/- 1.206 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 50 Average Difference: -0.129 +/- 0.523 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.487 110.487 113.159 -2.672 RESID 2 (G): C 169.148 169.148 173.750 -4.602 RESID 2 (G): CA 45.079 45.079 45.704 -0.625 RESID 2 (G): H 8.216 8.216 8.382 -0.166 RESID 3 (S): N 114.424 114.424 120.719 -6.295 RESID 3 (S): HA 4.357 4.357 4.545 -0.188 RESID 3 (S): C 169.812 169.812 174.374 -4.562 RESID 3 (S): CA 58.382 58.382 57.676 0.706 RESID 3 (S): CB 64.088 64.088 62.894 1.194 RESID 3 (S): H 7.996 7.996 8.466 -0.470 RESID 4 (H): N 122.476 122.476 127.005 -4.529 RESID 4 (H): HA 4.608 4.608 4.353 0.255 RESID 4 (H): C 170.682 170.682 173.884 -3.202 RESID 4 (H): CA 55.362 55.362 56.588 -1.226 RESID 4 (H): CB 30.816 30.816 31.139 -0.323 RESID 4 (H): H 8.315 8.315 7.949 0.366 RESID 5 (K): N 125.975 125.975 124.202 1.773 RESID 5 (K): HA 4.755 4.755 4.142 0.613 RESID 5 (K): C 172.684 172.684 175.560 -2.876 RESID 5 (K): CA 55.663 55.663 55.335 0.328 RESID 5 (K): CB 35.248 35.248 33.906 1.342 RESID 5 (K): H 8.655 8.655 7.898 0.757 RESID 6 (C): N 127.588 127.588 125.888 1.700 RESID 6 (C): HA 4.456 4.456 4.618 -0.162 RESID 6 (C): C 175.723 175.723 175.671 0.052 RESID 6 (C): CA 60.218 60.218 57.494 2.724 RESID 6 (C): CB 29.713 29.713 26.527 3.186 RESID 6 (C): H 9.046 9.046 8.524 0.522 RESID 7 (N): N 128.450 128.450 126.695 1.755 RESID 7 (N): HA 4.608 4.608 4.341 0.267 RESID 7 (N): C 172.781 172.781 176.389 -3.608 RESID 7 (N): CA 55.018 55.018 56.473 -1.455 RESID 7 (N): CB 38.141 38.141 38.299 -0.158 RESID 7 (N): H 9.075 9.075 8.914 0.161 RESID 8 (V): N 123.473 123.473 119.113 4.360 RESID 8 (V): HA 3.805 3.805 3.744 0.061 RESID 8 (V): C 176.694 176.694 177.183 -0.489 RESID 8 (V): CA 65.026 65.026 64.835 0.191 RESID 8 (V): CB 32.962 32.962 31.470 1.492 RESID 8 (V): H 9.223 9.223 8.063 1.160 RESID 9 (C): N 118.379 118.379 116.008 2.371 RESID 9 (C): HA 5.159 5.159 4.427 0.732 RESID 9 (C): C 173.754 173.754 175.341 -1.587 RESID 9 (C): CA 58.452 58.452 60.116 -1.664 RESID 9 (C): CB 32.344 32.344 27.427 4.917 RESID 9 (C): H 8.457 8.457 7.969 0.488 RESID 10 (S): N 114.054 114.054 111.120 2.934 RESID 10 (S): HA 4.260 4.260 4.053 0.207 RESID 10 (S): C 169.209 169.209 173.814 -4.605 RESID 10 (S): CA 61.286 61.286 60.077 1.209 RESID 10 (S): CB 62.173 62.173 61.658 0.515 RESID 10 (S): H 7.910 7.910 8.445 -0.535 RESID 11 (R): N 122.514 122.514 120.906 1.608 RESID 11 (R): HA 4.078 4.078 4.565 -0.487 RESID 11 (R): C 172.193 172.193 175.260 -3.067 RESID 11 (R): CA 57.889 57.889 55.017 2.872 RESID 11 (R): CB 31.569 31.569 31.404 0.165 RESID 11 (R): H 8.047 8.047 7.720 0.327 RESID 12 (T): N 111.399 111.399 112.620 -1.221 RESID 12 (T): HA 4.896 4.896 4.291 0.605 RESID 12 (T): C 168.910 168.910 172.697 -3.787 RESID 12 (T): CA 60.396 60.396 60.682 -0.286 RESID 12 (T): CB 71.239 71.239 70.607 0.632 RESID 12 (T): H 7.716 7.716 7.877 -0.161 RESID 13 (F): N 118.814 118.814 123.550 -4.736 RESID 13 (F): HA 4.440 4.440 4.378 0.062 RESID 13 (F): C 173.256 173.256 175.172 -1.916 RESID 13 (F): CA 57.579 57.579 57.210 0.369 RESID 13 (F): CB 43.109 43.109 41.106 2.003 RESID 13 (F): H 8.527 8.527 8.710 -0.183 RESID 14 (F): N 119.476 119.476 121.481 -2.005 RESID 14 (F): HA 4.800 4.800 4.342 0.458 RESID 14 (F): C 173.255 173.255 175.796 -2.541 RESID 14 (F): CA 59.206 59.206 59.822 -0.616 RESID 14 (F): CB 39.436 39.436 39.270 0.166 RESID 14 (F): H 8.975 8.975 8.018 0.957 RESID 15 (S): N 111.316 111.316 113.610 -2.294 RESID 15 (S): HA 4.573 4.573 4.642 -0.069 RESID 15 (S): C 169.172 169.172 175.111 -5.939 RESID 15 (S): CA 55.948 55.948 56.120 -0.172 RESID 15 (S): CB 67.029 67.029 64.698 2.331 RESID 15 (S): H 7.813 7.813 8.361 -0.548 RESID 16 (E): N 123.055 123.055 126.875 -3.820 RESID 16 (E): HA 3.420 3.420 4.190 -0.770 RESID 16 (E): C 179.932 179.932 177.829 2.103 RESID 16 (E): CA 59.294 59.294 59.197 0.097 RESID 16 (E): CB 29.038 29.038 29.561 -0.523 RESID 16 (E): H 8.755 8.755 8.969 -0.214 RESID 17 (N): N 117.537 117.537 118.875 -1.338 RESID 17 (N): HA 4.285 4.285 4.590 -0.305 RESID 17 (N): C 177.403 177.403 177.619 -0.216 RESID 17 (N): CA 56.444 56.444 55.115 1.329 RESID 17 (N): CB 37.954 37.954 38.231 -0.277 RESID 17 (N): H 8.548 8.548 7.856 0.692 RESID 18 (G): N 108.587 108.587 109.056 -0.469 RESID 18 (G): C 175.491 175.491 175.702 -0.211 RESID 18 (G): CA 46.689 46.689 46.367 0.322 RESID 18 (G): H 8.038 8.038 7.725 0.313 RESID 19 (L): N 123.120 123.120 121.811 1.309 RESID 19 (L): HA 3.217 3.217 4.172 -0.955 RESID 19 (L): C 176.975 176.975 178.610 -1.635 RESID 19 (L): CA 57.774 57.774 57.187 0.587 RESID 19 (L): CB 40.895 40.895 41.619 -0.724 RESID 19 (L): H 7.240 7.240 7.342 -0.102 RESID 20 (R): N 119.506 119.506 117.975 1.531 RESID 20 (R): HA 3.784 3.784 3.977 -0.193 RESID 20 (R): C 181.705 181.705 178.061 3.644 RESID 20 (R): CA 60.383 60.383 59.420 0.963 RESID 20 (R): CB 29.927 29.927 29.944 -0.017 RESID 20 (R): H 8.426 8.426 7.358 1.068 RESID 21 (E): N 117.954 117.954 117.810 0.144 RESID 21 (E): HA 3.940 3.940 4.107 -0.167 RESID 21 (E): C 180.973 180.973 178.944 2.029 RESID 21 (E): CA 59.155 59.155 58.787 0.368 RESID 21 (E): CB 29.622 29.622 29.888 -0.266 RESID 21 (E): H 7.961 7.961 7.778 0.183 RESID 22 (H): N 119.084 119.084 120.139 -1.055 RESID 22 (H): HA 4.236 4.236 4.358 -0.122 RESID 22 (H): C 179.182 179.182 177.098 2.084 RESID 22 (H): CA 58.860 58.860 58.882 -0.021 RESID 22 (H): CB 28.259 28.259 29.914 -1.655 RESID 22 (H): H 7.434 7.434 7.978 -0.544 RESID 23 (L): N 122.153 122.153 119.684 2.469 RESID 23 (L): HA 3.765 3.765 4.249 -0.484 RESID 23 (L): C 181.265 181.265 178.658 2.607 RESID 23 (L): CA 58.587 58.587 57.079 1.508 RESID 23 (L): CB 41.840 41.840 41.681 0.159 RESID 23 (L): H 8.835 8.835 7.932 0.903 RESID 24 (Q): N 115.740 115.740 117.103 -1.363 RESID 24 (Q): HA 4.008 4.008 4.155 -0.147 RESID 24 (Q): C 178.454 178.454 178.262 0.192 RESID 24 (Q): CA 57.970 57.970 57.915 0.055 RESID 24 (Q): CB 28.431 28.431 28.069 0.362 RESID 24 (Q): H 7.142 7.142 7.840 -0.698 RESID 25 (T): N 109.376 109.376 111.678 -2.302 RESID 25 (T): HA 4.129 4.129 3.965 0.164 RESID 25 (T): C 173.471 173.471 174.752 -1.281 RESID 25 (T): CA 63.754 63.754 63.558 0.196 RESID 25 (T): CB 69.467 69.467 68.328 1.139 RESID 25 (T): H 7.801 7.801 7.454 0.347 RESID 26 (H): N 118.158 118.158 117.430 0.728 RESID 26 (H): HA 4.891 4.891 4.807 0.084 RESID 26 (H): C 171.847 171.847 175.718 -3.871 RESID 26 (H): CA 55.083 55.083 55.410 -0.327 RESID 26 (H): CB 28.686 28.686 30.502 -1.816 RESID 26 (H): H 7.095 7.095 7.492 -0.397 RESID 27 (R): N 120.083 120.083 120.774 -0.691 RESID 27 (R): HA 4.400 4.400 4.167 0.233 RESID 27 (R): C 175.194 175.194 176.881 -1.687 RESID 27 (R): CA 56.387 56.387 57.514 -1.127 RESID 27 (R): CB 31.260 31.260 30.655 0.605 RESID 27 (R): H 7.630 7.630 7.853 -0.223 RESID 28 (G): N 109.773 109.773 106.468 3.305 RESID 28 (G): CA 44.632 44.632 44.641 -0.009 RESID 28 (G): H 8.217 8.217 7.994 0.223 RESID 29 (P): HA 4.387 4.387 4.549 -0.162 RESID 29 (P): C 176.069 176.069 175.962 0.107 RESID 29 (P): CA 63.030 63.030 62.795 0.235 RESID 29 (P): CB 32.227 32.227 32.607 -0.380 RESID 30 (A): N 124.277 124.277 126.000 -1.723 RESID 30 (A): HA 4.191 4.191 4.590 -0.399 RESID 30 (A): C 177.466 177.466 177.066 0.400 RESID 30 (A): CA 52.423 52.423 51.157 1.266 RESID 30 (A): CB 19.185 19.185 18.613 0.572 RESID 30 (A): H 8.312 8.312 8.322 -0.010 RESID 31 (K): N 120.503 120.503 121.740 -1.237 RESID 31 (K): HA 4.153 4.153 4.332 -0.179 RESID 31 (K): C 173.444 173.444 175.450 -2.006 RESID 31 (K): CA 55.970 55.970 56.399 -0.429 RESID 31 (K): CB 33.189 33.189 32.828 0.361 RESID 31 (K): H 8.160 8.160 8.208 -0.048 RESID 32 (H): N 118.745 118.745 118.956 -0.211 RESID 32 (H): HA 4.642 4.642 4.594 0.048 RESID 32 (H): C 171.199 171.199 174.142 -2.943 RESID 32 (H): CA 55.641 55.641 55.748 -0.107 RESID 32 (H): CB 32.293 32.293 28.399 3.894 RESID 32 (H): H 7.888 7.888 7.915 -0.027 RESID 33 (Y): N 120.158 120.158 121.793 -1.635 RESID 33 (Y): HA 4.544 4.544 4.602 -0.058 RESID 33 (Y): C 172.174 172.174 174.114 -1.940 RESID 33 (Y): CA 57.776 57.776 57.537 0.239 RESID 33 (Y): CB 39.394 39.394 37.749 1.645 RESID 33 (Y): H 8.672 8.672 7.631 1.041 RESID 34 (M): N 123.629 123.629 123.608 0.021 RESID 34 (M): HA 5.113 5.113 5.310 -0.197 RESID 34 (M): C 172.661 172.661 175.248 -2.587 RESID 34 (M): CA 54.285 54.285 53.599 0.686 RESID 34 (M): CB 35.606 35.606 36.460 -0.854 RESID 34 (M): H 8.770 8.770 8.466 0.304 RESID 35 (C): N 128.648 128.648 126.897 1.751 RESID 35 (C): HA 4.814 4.814 4.761 0.053 RESID 35 (C): CA 57.229 57.229 57.836 -0.607 RESID 35 (C): CB 30.413 30.413 27.679 2.734 RESID 35 (C): H 9.412 9.412 8.563 0.848 RESID 36 (P): HA 4.527 4.527 4.285 0.242 RESID 36 (P): C 175.359 175.359 177.159 -1.800 RESID 36 (P): CA 64.130 64.130 65.145 -1.015 RESID 36 (P): CB 32.327 32.327 31.952 0.375 RESID 37 (I): N 121.680 121.680 117.770 3.910 RESID 37 (I): HA 3.906 3.906 4.021 -0.115 RESID 37 (I): C 176.316 176.316 177.502 -1.186 RESID 37 (I): CA 63.160 63.160 62.886 0.274 RESID 37 (I): CB 38.333 38.333 38.674 -0.341 RESID 37 (I): H 8.802 8.802 8.079 0.723 RESID 38 (C): N 115.962 115.962 114.049 1.913 RESID 38 (C): HA 5.137 5.137 5.006 0.131 RESID 38 (C): C 175.994 175.994 175.580 0.414 RESID 38 (C): CA 58.260 58.260 56.996 1.264 RESID 38 (C): CB 32.806 32.806 28.677 4.130 RESID 38 (C): H 8.070 8.070 8.139 -0.069 RESID 39 (G): N 113.286 113.286 111.121 2.165 RESID 39 (G): C 169.495 169.495 174.665 -5.170 RESID 39 (G): CA 46.446 46.446 46.076 0.370 RESID 39 (G): H 8.113 8.113 8.002 0.111 RESID 40 (E): N 122.500 122.500 119.810 2.690 RESID 40 (E): HA 4.028 4.028 4.192 -0.164 RESID 40 (E): C 171.486 171.486 176.515 -5.029 RESID 40 (E): CA 57.719 57.719 56.458 1.261 RESID 40 (E): CB 30.434 30.434 29.644 0.790 RESID 40 (E): H 8.119 8.119 8.347 -0.228 RESID 41 (R): N 120.904 120.904 124.303 -3.399 RESID 41 (R): HA 4.938 4.938 4.812 0.126 RESID 41 (R): C 173.428 173.428 175.086 -1.658 RESID 41 (R): CA 55.153 55.153 54.930 0.223 RESID 41 (R): CB 32.810 32.810 30.652 2.158 RESID 41 (R): H 8.051 8.051 8.491 -0.440 RESID 42 (F): N 119.481 119.481 124.540 -5.059 RESID 42 (F): HA 4.688 4.688 5.016 -0.328 RESID 42 (F): CA 56.737 56.737 55.099 1.638 RESID 42 (F): CB 41.976 41.976 41.283 0.693 RESID 42 (F): H 8.856 8.856 8.865 -0.009 RESID 43 (P): HA 4.789 4.789 4.376 0.413 RESID 43 (P): C 174.319 174.319 176.310 -1.991 RESID 43 (P): CA 63.666 63.666 63.826 -0.160 RESID 43 (P): CB 32.803 32.803 32.351 0.452 RESID 44 (S): N 110.500 110.500 111.286 -0.786 RESID 44 (S): HA 4.601 4.601 4.824 -0.223 RESID 44 (S): C 166.956 166.956 172.777 -5.821 RESID 44 (S): CA 55.700 55.700 56.681 -0.981 RESID 44 (S): CB 67.018 67.018 65.180 1.838 RESID 44 (S): H 7.246 7.246 7.678 -0.432 RESID 45 (L): N 122.780 122.780 123.637 -0.857 RESID 45 (L): HA 3.505 3.505 4.172 -0.667 RESID 45 (L): C 181.968 181.968 175.006 6.962 RESID 45 (L): CA 57.272 57.272 54.163 3.109 RESID 45 (L): CB 41.177 41.177 38.567 2.610 RESID 45 (L): H 8.272 8.272 8.479 -0.207 RESID 46 (L): N 121.552 121.552 118.959 2.593 RESID 46 (L): HA 4.034 4.034 4.417 -0.383 RESID 46 (L): C 180.359 180.359 177.884 2.475 RESID 46 (L): CA 58.636 58.636 56.277 2.359 RESID 46 (L): CB 42.115 42.115 43.333 -1.218 RESID 46 (L): H 8.289 8.289 7.779 0.510 RESID 47 (T): N 109.081 109.081 115.760 -6.679 RESID 47 (T): HA 3.980 3.980 4.247 -0.267 RESID 47 (T): C 179.649 179.649 176.301 3.348 RESID 47 (T): CA 65.057 65.057 65.299 -0.242 RESID 47 (T): CB 69.160 69.160 69.083 0.077 RESID 47 (T): H 7.456 7.456 7.654 -0.198 RESID 48 (L): N 124.194 124.194 122.650 1.544 RESID 48 (L): HA 3.269 3.269 3.577 -0.308 RESID 48 (L): C 178.335 178.335 178.366 -0.031 RESID 48 (L): CA 58.381 58.381 58.237 0.144 RESID 48 (L): CB 40.867 40.867 41.371 -0.504 RESID 48 (L): H 7.582 7.582 7.563 0.019 RESID 49 (T): N 117.072 117.072 114.938 2.134 RESID 49 (T): HA 3.645 3.645 3.822 -0.177 RESID 49 (T): C 175.471 175.471 176.574 -1.103 RESID 49 (T): CA 67.720 67.720 67.089 0.631 RESID 49 (T): CB 68.791 68.791 68.445 0.346 RESID 49 (T): H 8.558 8.558 8.073 0.485 RESID 50 (E): N 120.004 120.004 121.199 -1.195 RESID 50 (E): HA 3.929 3.929 3.871 0.058 RESID 50 (E): C 179.081 179.081 178.931 0.150 RESID 50 (E): CA 59.130 59.130 59.366 -0.236 RESID 50 (E): CB 29.684 29.684 29.472 0.212 RESID 50 (E): H 7.966 7.966 7.811 0.155 RESID 51 (H): N 117.288 117.288 119.098 -1.810 RESID 51 (H): HA 4.249 4.249 4.278 -0.029 RESID 51 (H): C 178.240 178.240 175.873 2.367 RESID 51 (H): CA 58.486 58.486 58.657 -0.171 RESID 51 (H): CB 28.064 28.064 29.829 -1.766 RESID 51 (H): H 7.377 7.377 7.552 -0.175 RESID 52 (K): N 120.729 120.729 117.621 3.108 RESID 52 (K): HA 3.678 3.678 4.101 -0.423 RESID 52 (K): C 178.361 178.361 179.351 -0.990 RESID 52 (K): CA 60.653 60.653 58.790 1.863 RESID 52 (K): CB 32.460 32.460 32.824 -0.364 RESID 52 (K): H 8.572 8.572 7.667 0.905 RESID 53 (V): N 112.220 112.220 116.176 -3.956 RESID 53 (V): HA 4.099 4.099 4.087 0.012 RESID 53 (V): C 175.078 175.078 177.127 -2.049 RESID 53 (V): CA 63.440 63.440 65.132 -1.692 RESID 53 (V): CB 31.387 31.387 31.060 0.327 RESID 53 (V): H 6.940 6.940 8.079 -1.139 RESID 54 (T): N 110.466 110.466 110.617 -0.151 RESID 54 (T): HA 4.135 4.135 4.303 -0.168 RESID 54 (T): C 171.847 171.847 174.912 -3.065 RESID 54 (T): CA 63.056 63.056 61.626 1.430 RESID 54 (T): CB 69.595 69.595 68.603 0.992 RESID 54 (T): H 7.581 7.581 7.604 -0.023 N HA C CA CB H RESID 3 (S): -6.295 -0.188 -4.562 0.706 1.194 -0.470 RESID 4 (H): -4.529 0.255 -3.202 -1.226 -0.323 0.366 RESID 5 (K): 1.773 0.613 -2.876 0.328 1.342 0.757 RESID 6 (C): 1.700 -0.162 0.052 2.724 3.186 0.522 RESID 7 (N): 1.755 0.267 -3.608 -1.455 -0.158 0.161 RESID 8 (V): 4.360 0.061 -0.489 0.191 1.492 1.160 RESID 9 (C): 2.371 0.732 -1.587 -1.664 4.917 0.488 RESID 10 (S): 2.934 0.207 -4.605 1.209 0.515 -0.535 RESID 11 (R): 1.608 -0.487 -3.067 2.872 0.165 0.327 RESID 12 (T): -1.221 0.605 -3.787 -0.286 0.632 -0.161 RESID 13 (F): -4.736 0.062 -1.916 0.369 2.003 -0.183 RESID 14 (F): -2.005 0.458 -2.541 -0.616 0.166 0.957 RESID 15 (S): -2.294 -0.069 -5.939 -0.172 2.331 -0.548 RESID 16 (E): -3.820 -0.770 2.103 0.097 -0.523 -0.214 RESID 17 (N): -1.338 -0.305 -0.216 1.329 -0.277 0.692 RESID 18 (G): -0.469 ----- -0.211 0.322 ----- 0.313 RESID 19 (L): 1.309 -0.955 -1.635 0.587 -0.724 -0.102 RESID 20 (R): 1.531 -0.193 3.644 0.963 -0.017 1.068 RESID 21 (E): 0.144 -0.167 2.029 0.368 -0.266 0.183 RESID 22 (H): -1.055 -0.122 2.084 -0.021 -1.655 -0.544 RESID 23 (L): 2.469 -0.484 2.607 1.508 0.159 0.903 RESID 24 (Q): -1.363 -0.147 0.192 0.055 0.362 -0.698 RESID 25 (T): -2.302 0.164 -1.281 0.196 1.139 0.347 RESID 26 (H): 0.728 0.084 -3.871 -0.327 -1.816 -0.397 RESID 27 (R): -0.691 0.233 -1.687 -1.127 0.605 -0.223 RESID 28 (G): 3.305 ----- ----- -0.009 ----- 0.223 RESID 29 (P): ----- -0.162 0.107 0.235 -0.380 ----- RESID 30 (A): -1.723 -0.399 0.400 1.266 0.572 -0.010 RESID 31 (K): -1.237 -0.179 -2.006 -0.429 0.361 -0.048 RESID 32 (H): -0.211 0.048 -2.943 -0.107 3.894 -0.027 RESID 33 (Y): -1.635 -0.058 -1.940 0.239 1.645 1.041 RESID 34 (M): 0.021 -0.197 -2.587 0.686 -0.854 0.304 RESID 35 (C): 1.751 0.053 ----- -0.607 2.734 0.848 RESID 36 (P): ----- 0.242 -1.800 -1.015 0.375 ----- RESID 37 (I): 3.910 -0.115 -1.186 0.274 -0.341 0.723 RESID 38 (C): 1.913 0.131 0.414 1.264 4.130 -0.069 RESID 39 (G): 2.165 ----- -5.170 0.370 ----- 0.111 RESID 40 (E): 2.690 -0.164 -5.029 1.261 0.790 -0.228 RESID 41 (R): -3.399 0.126 -1.658 0.223 2.158 -0.440 RESID 42 (F): -5.059 -0.328 ----- 1.638 0.693 -0.009 RESID 43 (P): ----- 0.413 -1.991 -0.160 0.452 ----- RESID 44 (S): -0.786 -0.223 -5.821 -0.981 1.838 -0.432 RESID 45 (L): -0.857 -0.667 6.962 3.109 2.610 -0.207 RESID 46 (L): 2.593 -0.383 2.475 2.359 -1.218 0.510 RESID 47 (T): -6.679 -0.267 3.348 -0.242 0.077 -0.198 RESID 48 (L): 1.544 -0.308 -0.031 0.144 -0.504 0.019 RESID 49 (T): 2.134 -0.177 -1.103 0.631 0.346 0.485 RESID 50 (E): -1.195 0.058 0.150 -0.236 0.212 0.155 RESID 51 (H): -1.810 -0.029 2.367 -0.171 -1.766 -0.175 RESID 52 (K): 3.108 -0.423 -0.990 1.863 -0.364 0.905 RESID 53 (V): -3.956 0.012 -2.049 -1.692 0.327 -1.139 RESID 54 (T): -0.151 -0.168 -3.065 1.430 0.992 -0.023 DATA CS_STAT_INFO N RMS: 2.685 ppm Count: 50 Average Difference: 0.313 +/- 2.693 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 57 Average Difference: 0.059 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 2.932 ppm Count: 50 Average Difference: 1.242 +/- 2.683 ppm DATA CS_STAT_INFO CA RMS: 1.126 ppm Count: 53 Average Difference: -0.333 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 1.599 ppm Count: 49 Average Difference: -0.678 +/- 1.463 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 50 Average Difference: -0.126 +/- 0.517 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.487 110.487 110.179 0.308 RESID 2 (G): C 169.148 169.148 173.878 -4.730 RESID 2 (G): CA 45.079 45.079 45.270 -0.191 RESID 2 (G): H 8.216 8.216 8.169 0.047 RESID 3 (S): N 114.424 114.424 118.453 -4.029 RESID 3 (S): HA 4.357 4.357 4.682 -0.325 RESID 3 (S): C 169.812 169.812 173.634 -3.822 RESID 3 (S): CA 58.382 58.382 57.477 0.905 RESID 3 (S): CB 64.088 64.088 63.754 0.334 RESID 3 (S): H 7.996 7.996 8.312 -0.316 RESID 4 (H): N 122.476 122.476 125.666 -3.190 RESID 4 (H): HA 4.608 4.608 4.408 0.200 RESID 4 (H): C 170.682 170.682 172.860 -2.178 RESID 4 (H): CA 55.362 55.362 55.177 0.185 RESID 4 (H): CB 30.816 30.816 28.321 2.495 RESID 4 (H): H 8.315 8.315 8.524 -0.209 RESID 5 (K): N 125.975 125.975 121.490 4.485 RESID 5 (K): HA 4.755 4.755 4.365 0.390 RESID 5 (K): C 172.684 172.684 175.243 -2.559 RESID 5 (K): CA 55.663 55.663 54.737 0.926 RESID 5 (K): CB 35.248 35.248 35.379 -0.131 RESID 5 (K): H 8.655 8.655 7.402 1.253 RESID 6 (C): N 127.588 127.588 127.648 -0.060 RESID 6 (C): HA 4.456 4.456 4.512 -0.056 RESID 6 (C): C 175.723 175.723 175.948 -0.225 RESID 6 (C): CA 60.218 60.218 58.693 1.525 RESID 6 (C): CB 29.713 29.713 25.997 3.716 RESID 6 (C): H 9.046 9.046 8.867 0.179 RESID 7 (N): N 128.450 128.450 126.242 2.208 RESID 7 (N): HA 4.608 4.608 4.409 0.199 RESID 7 (N): C 172.781 172.781 176.011 -3.230 RESID 7 (N): CA 55.018 55.018 55.902 -0.884 RESID 7 (N): CB 38.141 38.141 38.567 -0.426 RESID 7 (N): H 9.075 9.075 8.628 0.447 RESID 8 (V): N 123.473 123.473 119.396 4.077 RESID 8 (V): HA 3.805 3.805 3.721 0.084 RESID 8 (V): C 176.694 176.694 177.067 -0.373 RESID 8 (V): CA 65.026 65.026 64.913 0.113 RESID 8 (V): CB 32.962 32.962 31.186 1.776 RESID 8 (V): H 9.223 9.223 8.170 1.053 RESID 9 (C): N 118.379 118.379 117.095 1.284 RESID 9 (C): HA 5.159 5.159 4.530 0.629 RESID 9 (C): C 173.754 173.754 175.878 -2.124 RESID 9 (C): CA 58.452 58.452 59.551 -1.099 RESID 9 (C): CB 32.344 32.344 28.405 3.939 RESID 9 (C): H 8.457 8.457 8.162 0.295 RESID 10 (S): N 114.054 114.054 113.435 0.619 RESID 10 (S): HA 4.260 4.260 4.104 0.156 RESID 10 (S): C 169.209 169.209 173.941 -4.732 RESID 10 (S): CA 61.286 61.286 59.728 1.558 RESID 10 (S): CB 62.173 62.173 62.239 -0.066 RESID 10 (S): H 7.910 7.910 8.466 -0.556 RESID 11 (R): N 122.514 122.514 120.521 1.993 RESID 11 (R): HA 4.078 4.078 4.468 -0.390 RESID 11 (R): C 172.193 172.193 174.868 -2.675 RESID 11 (R): CA 57.889 57.889 55.147 2.742 RESID 11 (R): CB 31.569 31.569 31.934 -0.365 RESID 11 (R): H 8.047 8.047 7.624 0.423 RESID 12 (T): N 111.399 111.399 117.700 -6.301 RESID 12 (T): HA 4.896 4.896 4.533 0.363 RESID 12 (T): C 168.910 168.910 174.436 -5.526 RESID 12 (T): CA 60.396 60.396 59.780 0.616 RESID 12 (T): CB 71.239 71.239 69.641 1.598 RESID 12 (T): H 7.716 7.716 8.069 -0.353 RESID 13 (F): N 118.814 118.814 125.468 -6.654 RESID 13 (F): HA 4.440 4.440 4.433 0.007 RESID 13 (F): C 173.256 173.256 174.234 -0.978 RESID 13 (F): CA 57.579 57.579 55.679 1.900 RESID 13 (F): CB 43.109 43.109 38.284 4.825 RESID 13 (F): H 8.527 8.527 8.809 -0.282 RESID 14 (F): N 119.476 119.476 118.177 1.299 RESID 14 (F): HA 4.800 4.800 4.442 0.358 RESID 14 (F): C 173.255 173.255 175.592 -2.337 RESID 14 (F): CA 59.206 59.206 58.462 0.744 RESID 14 (F): CB 39.436 39.436 39.369 0.067 RESID 14 (F): H 8.975 8.975 8.066 0.909 RESID 15 (S): N 111.316 111.316 115.461 -4.145 RESID 15 (S): HA 4.573 4.573 4.734 -0.161 RESID 15 (S): C 169.172 169.172 174.902 -5.730 RESID 15 (S): CA 55.948 55.948 56.888 -0.940 RESID 15 (S): CB 67.029 67.029 66.420 0.609 RESID 15 (S): H 7.813 7.813 7.887 -0.074 RESID 16 (E): N 123.055 123.055 122.670 0.385 RESID 16 (E): HA 3.420 3.420 4.312 -0.892 RESID 16 (E): C 179.932 179.932 177.944 1.988 RESID 16 (E): CA 59.294 59.294 59.542 -0.248 RESID 16 (E): CB 29.038 29.038 29.767 -0.729 RESID 16 (E): H 8.755 8.755 9.117 -0.362 RESID 17 (N): N 117.537 117.537 116.004 1.533 RESID 17 (N): HA 4.285 4.285 4.608 -0.323 RESID 17 (N): C 177.403 177.403 177.762 -0.359 RESID 17 (N): CA 56.444 56.444 55.592 0.852 RESID 17 (N): CB 37.954 37.954 38.049 -0.095 RESID 17 (N): H 8.548 8.548 8.659 -0.111 RESID 18 (G): N 108.587 108.587 109.947 -1.360 RESID 18 (G): C 175.491 175.491 176.291 -0.800 RESID 18 (G): CA 46.689 46.689 46.881 -0.192 RESID 18 (G): H 8.038 8.038 7.674 0.364 RESID 19 (L): N 123.120 123.120 123.151 -0.031 RESID 19 (L): HA 3.217 3.217 4.161 -0.944 RESID 19 (L): C 176.975 176.975 178.575 -1.600 RESID 19 (L): CA 57.774 57.774 57.781 -0.007 RESID 19 (L): CB 40.895 40.895 41.696 -0.801 RESID 19 (L): H 7.240 7.240 7.737 -0.497 RESID 20 (R): N 119.506 119.506 117.487 2.019 RESID 20 (R): HA 3.784 3.784 4.036 -0.252 RESID 20 (R): C 181.705 181.705 179.031 2.674 RESID 20 (R): CA 60.383 60.383 58.399 1.984 RESID 20 (R): CB 29.927 29.927 29.377 0.550 RESID 20 (R): H 8.426 8.426 7.935 0.491 RESID 21 (E): N 117.954 117.954 119.046 -1.092 RESID 21 (E): HA 3.940 3.940 4.194 -0.254 RESID 21 (E): C 180.973 180.973 179.360 1.613 RESID 21 (E): CA 59.155 59.155 58.877 0.278 RESID 21 (E): CB 29.622 29.622 29.576 0.046 RESID 21 (E): H 7.961 7.961 8.129 -0.168 RESID 22 (H): N 119.084 119.084 119.756 -0.672 RESID 22 (H): HA 4.236 4.236 4.431 -0.195 RESID 22 (H): C 179.182 179.182 177.823 1.359 RESID 22 (H): CA 58.860 58.860 58.808 0.052 RESID 22 (H): CB 28.259 28.259 29.962 -1.703 RESID 22 (H): H 7.434 7.434 7.882 -0.448 RESID 23 (L): N 122.153 122.153 120.371 1.782 RESID 23 (L): HA 3.765 3.765 4.168 -0.403 RESID 23 (L): C 181.265 181.265 178.514 2.751 RESID 23 (L): CA 58.587 58.587 57.752 0.835 RESID 23 (L): CB 41.840 41.840 41.808 0.032 RESID 23 (L): H 8.835 8.835 8.242 0.593 RESID 24 (Q): N 115.740 115.740 115.823 -0.083 RESID 24 (Q): HA 4.008 4.008 4.211 -0.203 RESID 24 (Q): C 178.454 178.454 178.225 0.229 RESID 24 (Q): CA 57.970 57.970 57.722 0.248 RESID 24 (Q): CB 28.431 28.431 28.019 0.412 RESID 24 (Q): H 7.142 7.142 7.907 -0.765 RESID 25 (T): N 109.376 109.376 110.910 -1.534 RESID 25 (T): HA 4.129 4.129 4.112 0.017 RESID 25 (T): C 173.471 173.471 175.099 -1.628 RESID 25 (T): CA 63.754 63.754 64.386 -0.632 RESID 25 (T): CB 69.467 69.467 68.336 1.131 RESID 25 (T): H 7.801 7.801 7.537 0.264 RESID 26 (H): N 118.158 118.158 119.589 -1.431 RESID 26 (H): HA 4.891 4.891 4.772 0.119 RESID 26 (H): C 171.847 171.847 175.231 -3.384 RESID 26 (H): CA 55.083 55.083 56.768 -1.685 RESID 26 (H): CB 28.686 28.686 30.667 -1.981 RESID 26 (H): H 7.095 7.095 7.562 -0.467 RESID 27 (R): N 120.083 120.083 117.813 2.270 RESID 27 (R): HA 4.400 4.400 4.539 -0.139 RESID 27 (R): C 175.194 175.194 176.452 -1.258 RESID 27 (R): CA 56.387 56.387 56.029 0.358 RESID 27 (R): CB 31.260 31.260 30.877 0.383 RESID 27 (R): H 7.630 7.630 7.495 0.135 RESID 28 (G): N 109.773 109.773 110.250 -0.477 RESID 28 (G): CA 44.632 44.632 43.847 0.784 RESID 28 (G): H 8.217 8.217 7.823 0.394 RESID 29 (P): HA 4.387 4.387 4.370 0.017 RESID 29 (P): C 176.069 176.069 176.266 -0.197 RESID 29 (P): CA 63.030 63.030 63.267 -0.237 RESID 29 (P): CB 32.227 32.227 32.297 -0.070 RESID 30 (A): N 124.277 124.277 127.523 -3.246 RESID 30 (A): HA 4.191 4.191 4.541 -0.350 RESID 30 (A): C 177.466 177.466 176.710 0.756 RESID 30 (A): CA 52.423 52.423 51.389 1.034 RESID 30 (A): CB 19.185 19.185 18.782 0.403 RESID 30 (A): H 8.312 8.312 8.340 -0.028 RESID 31 (K): N 120.503 120.503 122.380 -1.877 RESID 31 (K): HA 4.153 4.153 4.551 -0.398 RESID 31 (K): C 173.444 173.444 175.710 -2.266 RESID 31 (K): CA 55.970 55.970 55.178 0.792 RESID 31 (K): CB 33.189 33.189 33.912 -0.723 RESID 31 (K): H 8.160 8.160 8.392 -0.232 RESID 32 (H): N 118.745 118.745 118.520 0.225 RESID 32 (H): HA 4.642 4.642 4.554 0.088 RESID 32 (H): C 171.199 171.199 174.421 -3.222 RESID 32 (H): CA 55.641 55.641 55.185 0.456 RESID 32 (H): CB 32.293 32.293 30.012 2.281 RESID 32 (H): H 7.888 7.888 8.531 -0.643 RESID 33 (Y): N 120.158 120.158 121.055 -0.897 RESID 33 (Y): HA 4.544 4.544 4.729 -0.185 RESID 33 (Y): C 172.174 172.174 173.680 -1.506 RESID 33 (Y): CA 57.776 57.776 55.892 1.884 RESID 33 (Y): CB 39.394 39.394 38.267 1.127 RESID 33 (Y): H 8.672 8.672 8.400 0.272 RESID 34 (M): N 123.629 123.629 122.982 0.647 RESID 34 (M): HA 5.113 5.113 5.365 -0.252 RESID 34 (M): C 172.661 172.661 174.963 -2.302 RESID 34 (M): CA 54.285 54.285 53.819 0.466 RESID 34 (M): CB 35.606 35.606 36.255 -0.649 RESID 34 (M): H 8.770 8.770 8.161 0.609 RESID 35 (C): N 128.648 128.648 127.220 1.428 RESID 35 (C): HA 4.814 4.814 4.829 -0.015 RESID 35 (C): CA 57.229 57.229 57.763 -0.534 RESID 35 (C): CB 30.413 30.413 27.930 2.483 RESID 35 (C): H 9.412 9.412 8.660 0.752 RESID 36 (P): HA 4.527 4.527 4.353 0.174 RESID 36 (P): C 175.359 175.359 177.175 -1.816 RESID 36 (P): CA 64.130 64.130 65.016 -0.886 RESID 36 (P): CB 32.327 32.327 31.974 0.353 RESID 37 (I): N 121.680 121.680 118.220 3.460 RESID 37 (I): HA 3.906 3.906 3.993 -0.087 RESID 37 (I): C 176.316 176.316 177.515 -1.199 RESID 37 (I): CA 63.160 63.160 63.071 0.089 RESID 37 (I): CB 38.333 38.333 38.550 -0.217 RESID 37 (I): H 8.802 8.802 8.170 0.632 RESID 38 (C): N 115.962 115.962 113.320 2.642 RESID 38 (C): HA 5.137 5.137 5.000 0.137 RESID 38 (C): C 175.994 175.994 175.456 0.538 RESID 38 (C): CA 58.260 58.260 56.982 1.278 RESID 38 (C): CB 32.806 32.806 28.850 3.956 RESID 38 (C): H 8.070 8.070 8.200 -0.130 RESID 39 (G): N 113.286 113.286 111.038 2.248 RESID 39 (G): C 169.495 169.495 174.548 -5.053 RESID 39 (G): CA 46.446 46.446 45.936 0.510 RESID 39 (G): H 8.113 8.113 7.876 0.237 RESID 40 (E): N 122.500 122.500 119.535 2.965 RESID 40 (E): HA 4.028 4.028 4.040 -0.012 RESID 40 (E): C 171.486 171.486 176.349 -4.863 RESID 40 (E): CA 57.719 57.719 56.765 0.954 RESID 40 (E): CB 30.434 30.434 29.415 1.020 RESID 40 (E): H 8.119 8.119 8.407 -0.288 RESID 41 (R): N 120.904 120.904 123.983 -3.079 RESID 41 (R): HA 4.938 4.938 5.169 -0.231 RESID 41 (R): C 173.428 173.428 176.206 -2.778 RESID 41 (R): CA 55.153 55.153 55.620 -0.467 RESID 41 (R): CB 32.810 32.810 31.278 1.532 RESID 41 (R): H 8.051 8.051 8.523 -0.471 RESID 42 (F): N 119.481 119.481 122.888 -3.407 RESID 42 (F): HA 4.688 4.688 5.004 -0.316 RESID 42 (F): CA 56.737 56.737 55.622 1.115 RESID 42 (F): CB 41.976 41.976 40.218 1.758 RESID 42 (F): H 8.856 8.856 8.286 0.570 RESID 43 (P): HA 4.789 4.789 4.368 0.421 RESID 43 (P): C 174.319 174.319 176.257 -1.938 RESID 43 (P): CA 63.666 63.666 64.239 -0.573 RESID 43 (P): CB 32.803 32.803 32.248 0.555 RESID 44 (S): N 110.500 110.500 110.993 -0.493 RESID 44 (S): HA 4.601 4.601 3.604 0.997 RESID 44 (S): C 166.956 166.956 172.194 -5.238 RESID 44 (S): CA 55.700 55.700 56.535 -0.834 RESID 44 (S): CB 67.018 67.018 65.427 1.591 RESID 44 (S): H 7.246 7.246 7.522 -0.276 RESID 45 (L): N 122.780 122.780 123.785 -1.005 RESID 45 (L): HA 3.505 3.505 4.393 -0.888 RESID 45 (L): C 181.968 181.968 175.010 6.958 RESID 45 (L): CA 57.272 57.272 54.632 2.640 RESID 45 (L): CB 41.177 41.177 40.307 0.870 RESID 45 (L): H 8.272 8.272 8.243 0.029 RESID 46 (L): N 121.552 121.552 123.584 -2.032 RESID 46 (L): HA 4.034 4.034 4.569 -0.535 RESID 46 (L): C 180.359 180.359 177.067 3.292 RESID 46 (L): CA 58.636 58.636 56.956 1.680 RESID 46 (L): CB 42.115 42.115 43.191 -1.076 RESID 46 (L): H 8.289 8.289 7.704 0.585 RESID 47 (T): N 109.081 109.081 115.411 -6.330 RESID 47 (T): HA 3.980 3.980 4.193 -0.213 RESID 47 (T): C 179.649 179.649 175.878 3.771 RESID 47 (T): CA 65.057 65.057 64.844 0.213 RESID 47 (T): CB 69.160 69.160 68.218 0.942 RESID 47 (T): H 7.456 7.456 7.872 -0.416 RESID 48 (L): N 124.194 124.194 122.232 1.962 RESID 48 (L): HA 3.269 3.269 3.495 -0.226 RESID 48 (L): C 178.335 178.335 177.973 0.362 RESID 48 (L): CA 58.381 58.381 58.108 0.274 RESID 48 (L): CB 40.867 40.867 41.340 -0.473 RESID 48 (L): H 7.582 7.582 7.355 0.227 RESID 49 (T): N 117.072 117.072 114.767 2.305 RESID 49 (T): HA 3.645 3.645 3.871 -0.226 RESID 49 (T): C 175.471 175.471 176.708 -1.237 RESID 49 (T): CA 67.720 67.720 66.833 0.887 RESID 49 (T): CB 68.791 68.791 68.573 0.218 RESID 49 (T): H 8.558 8.558 7.832 0.726 RESID 50 (E): N 120.004 120.004 120.972 -0.968 RESID 50 (E): HA 3.929 3.929 3.922 0.007 RESID 50 (E): C 179.081 179.081 178.719 0.362 RESID 50 (E): CA 59.130 59.130 59.253 -0.123 RESID 50 (E): CB 29.684 29.684 29.518 0.166 RESID 50 (E): H 7.966 7.966 7.758 0.208 RESID 51 (H): N 117.288 117.288 119.402 -2.114 RESID 51 (H): HA 4.249 4.249 4.275 -0.026 RESID 51 (H): C 178.240 178.240 176.575 1.665 RESID 51 (H): CA 58.486 58.486 58.907 -0.421 RESID 51 (H): CB 28.064 28.064 29.907 -1.843 RESID 51 (H): H 7.377 7.377 7.887 -0.510 RESID 52 (K): N 120.729 120.729 118.229 2.500 RESID 52 (K): HA 3.678 3.678 4.061 -0.383 RESID 52 (K): C 178.361 178.361 179.137 -0.776 RESID 52 (K): CA 60.653 60.653 59.283 1.370 RESID 52 (K): CB 32.460 32.460 32.435 0.025 RESID 52 (K): H 8.572 8.572 7.621 0.951 RESID 53 (V): N 112.220 112.220 114.708 -2.488 RESID 53 (V): HA 4.099 4.099 4.000 0.099 RESID 53 (V): C 175.078 175.078 177.561 -2.483 RESID 53 (V): CA 63.440 63.440 64.458 -1.018 RESID 53 (V): CB 31.387 31.387 31.968 -0.581 RESID 53 (V): H 6.940 6.940 7.468 -0.528 RESID 54 (T): N 110.466 110.466 112.411 -1.945 RESID 54 (T): HA 4.135 4.135 4.330 -0.195 RESID 54 (T): C 171.847 171.847 174.780 -2.933 RESID 54 (T): CA 63.056 63.056 60.807 2.248 RESID 54 (T): CB 69.595 69.595 68.175 1.420 RESID 54 (T): H 7.581 7.581 7.580 0.001 N HA C CA CB H RESID 3 (S): -4.029 -0.325 -3.822 0.905 0.334 -0.316 RESID 4 (H): -3.190 0.200 -2.178 0.185 2.495 -0.209 RESID 5 (K): 4.485 0.390 -2.559 0.926 -0.131 1.253 RESID 6 (C): -0.060 -0.056 -0.225 1.525 3.716 0.179 RESID 7 (N): 2.208 0.199 -3.230 -0.884 -0.426 0.447 RESID 8 (V): 4.077 0.084 -0.373 0.113 1.776 1.053 RESID 9 (C): 1.284 0.629 -2.124 -1.099 3.939 0.295 RESID 10 (S): 0.619 0.156 -4.732 1.558 -0.066 -0.556 RESID 11 (R): 1.993 -0.390 -2.675 2.742 -0.365 0.423 RESID 12 (T): -6.301 0.363 -5.526 0.616 1.598 -0.353 RESID 13 (F): -6.654 0.007 -0.978 1.900 4.825 -0.282 RESID 14 (F): 1.299 0.358 -2.337 0.744 0.067 0.909 RESID 15 (S): -4.145 -0.161 -5.730 -0.940 0.609 -0.074 RESID 16 (E): 0.385 -0.892 1.988 -0.248 -0.729 -0.362 RESID 17 (N): 1.533 -0.323 -0.359 0.852 -0.095 -0.111 RESID 18 (G): -1.360 ----- -0.800 -0.192 ----- 0.364 RESID 19 (L): -0.031 -0.944 -1.600 -0.007 -0.801 -0.497 RESID 20 (R): 2.019 -0.252 2.674 1.984 0.550 0.491 RESID 21 (E): -1.092 -0.254 1.613 0.278 0.046 -0.168 RESID 22 (H): -0.672 -0.195 1.359 0.052 -1.703 -0.448 RESID 23 (L): 1.782 -0.403 2.751 0.835 0.032 0.593 RESID 24 (Q): -0.083 -0.203 0.229 0.248 0.412 -0.765 RESID 25 (T): -1.534 0.017 -1.628 -0.632 1.131 0.264 RESID 26 (H): -1.431 0.119 -3.384 -1.685 -1.981 -0.467 RESID 27 (R): 2.270 -0.139 -1.258 0.358 0.383 0.135 RESID 28 (G): -0.477 ----- ----- 0.784 ----- 0.394 RESID 29 (P): ----- 0.017 -0.197 -0.237 -0.070 ----- RESID 30 (A): -3.246 -0.350 0.756 1.034 0.403 -0.028 RESID 31 (K): -1.877 -0.398 -2.266 0.792 -0.723 -0.232 RESID 32 (H): 0.225 0.088 -3.222 0.456 2.281 -0.643 RESID 33 (Y): -0.897 -0.185 -1.506 1.884 1.127 0.272 RESID 34 (M): 0.647 -0.252 -2.302 0.466 -0.649 0.609 RESID 35 (C): 1.428 -0.015 ----- -0.534 2.483 0.752 RESID 36 (P): ----- 0.174 -1.816 -0.886 0.353 ----- RESID 37 (I): 3.460 -0.087 -1.199 0.089 -0.217 0.632 RESID 38 (C): 2.642 0.137 0.538 1.278 3.956 -0.130 RESID 39 (G): 2.248 ----- -5.053 0.510 ----- 0.237 RESID 40 (E): 2.965 -0.012 -4.863 0.954 1.020 -0.288 RESID 41 (R): -3.079 -0.231 -2.778 -0.467 1.532 -0.471 RESID 42 (F): -3.407 -0.316 ----- 1.115 1.758 0.570 RESID 43 (P): ----- 0.421 -1.938 -0.573 0.555 ----- RESID 44 (S): -0.493 0.997 -5.238 -0.834 1.591 -0.276 RESID 45 (L): -1.005 -0.888 6.958 2.640 0.870 0.029 RESID 46 (L): -2.032 -0.535 3.292 1.680 -1.076 0.585 RESID 47 (T): -6.330 -0.213 3.771 0.213 0.942 -0.416 RESID 48 (L): 1.962 -0.226 0.362 0.274 -0.473 0.227 RESID 49 (T): 2.305 -0.226 -1.237 0.887 0.218 0.726 RESID 50 (E): -0.968 0.007 0.362 -0.123 0.166 0.208 RESID 51 (H): -2.114 -0.026 1.665 -0.421 -1.843 -0.510 RESID 52 (K): 2.500 -0.383 -0.776 1.370 0.025 0.951 RESID 53 (V): -2.488 0.099 -2.483 -1.018 -0.581 -0.528 RESID 54 (T): -1.945 -0.195 -2.933 2.248 1.420 0.001 DATA CS_STAT_INFO N RMS: 2.636 ppm Count: 50 Average Difference: 0.326 +/- 2.643 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 57 Average Difference: 0.103 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 2.881 ppm Count: 50 Average Difference: 1.235 +/- 2.630 ppm DATA CS_STAT_INFO CA RMS: 1.081 ppm Count: 53 Average Difference: -0.444 +/- 0.996 ppm DATA CS_STAT_INFO CB RMS: 1.584 ppm Count: 49 Average Difference: -0.626 +/- 1.471 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 50 Average Difference: -0.090 +/- 0.493 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.487 110.487 109.820 0.667 RESID 2 (G): C 169.148 169.148 173.526 -4.378 RESID 2 (G): CA 45.079 45.079 44.736 0.343 RESID 2 (G): H 8.216 8.216 8.237 -0.021 RESID 3 (S): N 114.424 114.424 116.042 -1.618 RESID 3 (S): HA 4.357 4.357 4.524 -0.167 RESID 3 (S): C 169.812 169.812 173.266 -3.454 RESID 3 (S): CA 58.382 58.382 57.470 0.912 RESID 3 (S): CB 64.088 64.088 62.833 1.255 RESID 3 (S): H 7.996 7.996 8.070 -0.074 RESID 4 (H): N 122.476 122.476 125.851 -3.375 RESID 4 (H): HA 4.608 4.608 4.559 0.049 RESID 4 (H): C 170.682 170.682 173.013 -2.331 RESID 4 (H): CA 55.362 55.362 54.532 0.830 RESID 4 (H): CB 30.816 30.816 29.227 1.589 RESID 4 (H): H 8.315 8.315 7.999 0.316 RESID 5 (K): N 125.975 125.975 120.322 5.653 RESID 5 (K): HA 4.755 4.755 4.793 -0.038 RESID 5 (K): C 172.684 172.684 175.342 -2.658 RESID 5 (K): CA 55.663 55.663 54.630 1.033 RESID 5 (K): CB 35.248 35.248 34.038 1.210 RESID 5 (K): H 8.655 8.655 7.976 0.679 RESID 6 (C): N 127.588 127.588 126.048 1.540 RESID 6 (C): HA 4.456 4.456 4.619 -0.163 RESID 6 (C): C 175.723 175.723 176.075 -0.352 RESID 6 (C): CA 60.218 60.218 58.545 1.673 RESID 6 (C): CB 29.713 29.713 26.232 3.481 RESID 6 (C): H 9.046 9.046 8.846 0.200 RESID 7 (N): N 128.450 128.450 127.263 1.187 RESID 7 (N): HA 4.608 4.608 4.394 0.213 RESID 7 (N): C 172.781 172.781 176.222 -3.441 RESID 7 (N): CA 55.018 55.018 56.232 -1.214 RESID 7 (N): CB 38.141 38.141 38.029 0.112 RESID 7 (N): H 9.075 9.075 8.922 0.153 RESID 8 (V): N 123.473 123.473 117.707 5.766 RESID 8 (V): HA 3.805 3.805 3.803 0.002 RESID 8 (V): C 176.694 176.694 177.343 -0.649 RESID 8 (V): CA 65.026 65.026 64.516 0.510 RESID 8 (V): CB 32.962 32.962 31.207 1.755 RESID 8 (V): H 9.223 9.223 8.457 0.766 RESID 9 (C): N 118.379 118.379 116.343 2.036 RESID 9 (C): HA 5.159 5.159 4.514 0.645 RESID 9 (C): C 173.754 173.754 175.905 -2.151 RESID 9 (C): CA 58.452 58.452 59.304 -0.853 RESID 9 (C): CB 32.344 32.344 28.369 3.975 RESID 9 (C): H 8.457 8.457 8.267 0.190 RESID 10 (S): N 114.054 114.054 111.745 2.309 RESID 10 (S): HA 4.260 4.260 4.042 0.218 RESID 10 (S): C 169.209 169.209 173.659 -4.450 RESID 10 (S): CA 61.286 61.286 59.974 1.312 RESID 10 (S): CB 62.173 62.173 61.828 0.345 RESID 10 (S): H 7.910 7.910 8.750 -0.840 RESID 11 (R): N 122.514 122.514 121.448 1.066 RESID 11 (R): HA 4.078 4.078 4.561 -0.483 RESID 11 (R): C 172.193 172.193 175.567 -3.374 RESID 11 (R): CA 57.889 57.889 55.230 2.659 RESID 11 (R): CB 31.569 31.569 31.516 0.053 RESID 11 (R): H 8.047 8.047 7.868 0.179 RESID 12 (T): N 111.399 111.399 117.533 -6.134 RESID 12 (T): HA 4.896 4.896 4.429 0.467 RESID 12 (T): C 168.910 168.910 174.714 -5.804 RESID 12 (T): CA 60.396 60.396 61.407 -1.011 RESID 12 (T): CB 71.239 71.239 70.117 1.122 RESID 12 (T): H 7.716 7.716 8.126 -0.410 RESID 13 (F): N 118.814 118.814 123.143 -4.329 RESID 13 (F): HA 4.440 4.440 4.507 -0.067 RESID 13 (F): C 173.256 173.256 173.938 -0.682 RESID 13 (F): CA 57.579 57.579 56.244 1.335 RESID 13 (F): CB 43.109 43.109 38.667 4.442 RESID 13 (F): H 8.527 8.527 8.584 -0.057 RESID 14 (F): N 119.476 119.476 117.508 1.968 RESID 14 (F): HA 4.800 4.800 4.252 0.548 RESID 14 (F): C 173.255 173.255 175.474 -2.219 RESID 14 (F): CA 59.206 59.206 58.237 0.969 RESID 14 (F): CB 39.436 39.436 39.627 -0.191 RESID 14 (F): H 8.975 8.975 8.166 0.809 RESID 15 (S): N 111.316 111.316 116.812 -5.496 RESID 15 (S): HA 4.573 4.573 4.899 -0.326 RESID 15 (S): C 169.172 169.172 175.383 -6.211 RESID 15 (S): CA 55.948 55.948 56.513 -0.565 RESID 15 (S): CB 67.029 67.029 64.463 2.566 RESID 15 (S): H 7.813 7.813 7.980 -0.167 RESID 16 (E): N 123.055 123.055 126.748 -3.693 RESID 16 (E): HA 3.420 3.420 4.287 -0.867 RESID 16 (E): C 179.932 179.932 177.972 1.960 RESID 16 (E): CA 59.294 59.294 58.819 0.475 RESID 16 (E): CB 29.038 29.038 29.929 -0.891 RESID 16 (E): H 8.755 8.755 9.114 -0.359 RESID 17 (N): N 117.537 117.537 118.490 -0.953 RESID 17 (N): HA 4.285 4.285 4.593 -0.308 RESID 17 (N): C 177.403 177.403 177.480 -0.077 RESID 17 (N): CA 56.444 56.444 55.518 0.926 RESID 17 (N): CB 37.954 37.954 38.576 -0.622 RESID 17 (N): H 8.548 8.548 8.227 0.321 RESID 18 (G): N 108.587 108.587 109.770 -1.183 RESID 18 (G): C 175.491 175.491 176.369 -0.878 RESID 18 (G): CA 46.689 46.689 46.665 0.024 RESID 18 (G): H 8.038 8.038 7.872 0.166 RESID 19 (L): N 123.120 123.120 122.818 0.302 RESID 19 (L): HA 3.217 3.217 4.144 -0.927 RESID 19 (L): C 176.975 176.975 178.845 -1.870 RESID 19 (L): CA 57.774 57.774 57.839 -0.065 RESID 19 (L): CB 40.895 40.895 41.591 -0.696 RESID 19 (L): H 7.240 7.240 7.725 -0.485 RESID 20 (R): N 119.506 119.506 116.824 2.682 RESID 20 (R): HA 3.784 3.784 3.982 -0.198 RESID 20 (R): C 181.705 181.705 178.097 3.608 RESID 20 (R): CA 60.383 60.383 58.856 1.527 RESID 20 (R): CB 29.927 29.927 30.013 -0.086 RESID 20 (R): H 8.426 8.426 7.425 1.001 RESID 21 (E): N 117.954 117.954 118.539 -0.585 RESID 21 (E): HA 3.940 3.940 4.134 -0.194 RESID 21 (E): C 180.973 180.973 178.912 2.061 RESID 21 (E): CA 59.155 59.155 58.864 0.291 RESID 21 (E): CB 29.622 29.622 29.994 -0.372 RESID 21 (E): H 7.961 7.961 7.852 0.109 RESID 22 (H): N 119.084 119.084 120.130 -1.046 RESID 22 (H): HA 4.236 4.236 4.302 -0.066 RESID 22 (H): C 179.182 179.182 177.131 2.051 RESID 22 (H): CA 58.860 58.860 58.718 0.142 RESID 22 (H): CB 28.259 28.259 29.849 -1.590 RESID 22 (H): H 7.434 7.434 8.132 -0.698 RESID 23 (L): N 122.153 122.153 119.203 2.950 RESID 23 (L): HA 3.765 3.765 3.997 -0.232 RESID 23 (L): C 181.265 181.265 177.304 3.961 RESID 23 (L): CA 58.587 58.587 57.091 1.496 RESID 23 (L): CB 41.840 41.840 41.579 0.261 RESID 23 (L): H 8.835 8.835 7.691 1.144 RESID 24 (Q): N 115.740 115.740 116.204 -0.464 RESID 24 (Q): HA 4.008 4.008 3.925 0.083 RESID 24 (Q): C 178.454 178.454 177.958 0.496 RESID 24 (Q): CA 57.970 57.970 57.978 -0.008 RESID 24 (Q): CB 28.431 28.431 28.587 -0.156 RESID 24 (Q): H 7.142 7.142 7.342 -0.200 RESID 25 (T): N 109.376 109.376 110.368 -0.992 RESID 25 (T): HA 4.129 4.129 3.904 0.225 RESID 25 (T): C 173.471 173.471 175.719 -2.248 RESID 25 (T): CA 63.754 63.754 64.419 -0.665 RESID 25 (T): CB 69.467 69.467 68.646 0.821 RESID 25 (T): H 7.801 7.801 7.455 0.346 RESID 26 (H): N 118.158 118.158 114.856 3.302 RESID 26 (H): HA 4.891 4.891 4.860 0.031 RESID 26 (H): C 171.847 171.847 175.450 -3.603 RESID 26 (H): CA 55.083 55.083 55.089 -0.006 RESID 26 (H): CB 28.686 28.686 29.556 -0.870 RESID 26 (H): H 7.095 7.095 7.121 -0.026 RESID 27 (R): N 120.083 120.083 121.268 -1.185 RESID 27 (R): HA 4.400 4.400 4.425 -0.025 RESID 27 (R): C 175.194 175.194 176.696 -1.502 RESID 27 (R): CA 56.387 56.387 56.505 -0.118 RESID 27 (R): CB 31.260 31.260 31.696 -0.436 RESID 27 (R): H 7.630 7.630 7.728 -0.098 RESID 28 (G): N 109.773 109.773 108.302 1.471 RESID 28 (G): CA 44.632 44.632 44.266 0.366 RESID 28 (G): H 8.217 8.217 7.656 0.561 RESID 29 (P): HA 4.387 4.387 4.587 -0.200 RESID 29 (P): C 176.069 176.069 176.859 -0.790 RESID 29 (P): CA 63.030 63.030 62.433 0.597 RESID 29 (P): CB 32.227 32.227 32.627 -0.400 RESID 30 (A): N 124.277 124.277 125.719 -1.442 RESID 30 (A): HA 4.191 4.191 4.234 -0.043 RESID 30 (A): C 177.466 177.466 177.392 0.074 RESID 30 (A): CA 52.423 52.423 53.306 -0.882 RESID 30 (A): CB 19.185 19.185 19.332 -0.147 RESID 30 (A): H 8.312 8.312 8.422 -0.110 RESID 31 (K): N 120.503 120.503 119.606 0.897 RESID 31 (K): HA 4.153 4.153 4.411 -0.258 RESID 31 (K): C 173.444 173.444 175.005 -1.561 RESID 31 (K): CA 55.970 55.970 56.146 -0.176 RESID 31 (K): CB 33.189 33.189 32.436 0.753 RESID 31 (K): H 8.160 8.160 7.833 0.327 RESID 32 (H): N 118.745 118.745 122.831 -4.086 RESID 32 (H): HA 4.642 4.642 4.612 0.030 RESID 32 (H): C 171.199 171.199 174.140 -2.941 RESID 32 (H): CA 55.641 55.641 55.316 0.325 RESID 32 (H): CB 32.293 32.293 30.746 1.547 RESID 32 (H): H 7.888 7.888 8.306 -0.418 RESID 33 (Y): N 120.158 120.158 121.603 -1.445 RESID 33 (Y): HA 4.544 4.544 4.711 -0.167 RESID 33 (Y): C 172.174 172.174 173.920 -1.746 RESID 33 (Y): CA 57.776 57.776 56.113 1.663 RESID 33 (Y): CB 39.394 39.394 36.977 2.417 RESID 33 (Y): H 8.672 8.672 7.891 0.781 RESID 34 (M): N 123.629 123.629 122.336 1.293 RESID 34 (M): HA 5.113 5.113 4.960 0.153 RESID 34 (M): C 172.661 172.661 175.550 -2.889 RESID 34 (M): CA 54.285 54.285 54.185 0.100 RESID 34 (M): CB 35.606 35.606 35.089 0.517 RESID 34 (M): H 8.770 8.770 8.079 0.691 RESID 35 (C): N 128.648 128.648 127.333 1.315 RESID 35 (C): HA 4.814 4.814 4.779 0.035 RESID 35 (C): CA 57.229 57.229 57.623 -0.394 RESID 35 (C): CB 30.413 30.413 27.520 2.893 RESID 35 (C): H 9.412 9.412 8.421 0.991 RESID 36 (P): HA 4.527 4.527 4.250 0.277 RESID 36 (P): C 175.359 175.359 177.041 -1.682 RESID 36 (P): CA 64.130 64.130 65.232 -1.102 RESID 36 (P): CB 32.327 32.327 31.931 0.396 RESID 37 (I): N 121.680 121.680 117.509 4.171 RESID 37 (I): HA 3.906 3.906 4.038 -0.132 RESID 37 (I): C 176.316 176.316 177.533 -1.217 RESID 37 (I): CA 63.160 63.160 62.904 0.256 RESID 37 (I): CB 38.333 38.333 38.701 -0.368 RESID 37 (I): H 8.802 8.802 7.966 0.836 RESID 38 (C): N 115.962 115.962 113.877 2.085 RESID 38 (C): HA 5.137 5.137 5.005 0.132 RESID 38 (C): C 175.994 175.994 175.616 0.378 RESID 38 (C): CA 58.260 58.260 56.891 1.369 RESID 38 (C): CB 32.806 32.806 28.438 4.368 RESID 38 (C): H 8.070 8.070 8.202 -0.132 RESID 39 (G): N 113.286 113.286 111.129 2.157 RESID 39 (G): C 169.495 169.495 174.354 -4.859 RESID 39 (G): CA 46.446 46.446 46.158 0.288 RESID 39 (G): H 8.113 8.113 7.967 0.146 RESID 40 (E): N 122.500 122.500 119.125 3.375 RESID 40 (E): HA 4.028 4.028 4.124 -0.096 RESID 40 (E): C 171.486 171.486 176.612 -5.126 RESID 40 (E): CA 57.719 57.719 56.391 1.328 RESID 40 (E): CB 30.434 30.434 29.435 0.999 RESID 40 (E): H 8.119 8.119 8.164 -0.045 RESID 41 (R): N 120.904 120.904 124.288 -3.384 RESID 41 (R): HA 4.938 4.938 4.928 0.010 RESID 41 (R): C 173.428 173.428 175.168 -1.740 RESID 41 (R): CA 55.153 55.153 54.727 0.426 RESID 41 (R): CB 32.810 32.810 30.809 2.001 RESID 41 (R): H 8.051 8.051 8.444 -0.393 RESID 42 (F): N 119.481 119.481 123.812 -4.331 RESID 42 (F): HA 4.688 4.688 5.013 -0.325 RESID 42 (F): CA 56.737 56.737 55.089 1.649 RESID 42 (F): CB 41.976 41.976 41.176 0.800 RESID 42 (F): H 8.856 8.856 8.710 0.146 RESID 43 (P): HA 4.789 4.789 4.393 0.396 RESID 43 (P): C 174.319 174.319 176.463 -2.144 RESID 43 (P): CA 63.666 63.666 64.224 -0.558 RESID 43 (P): CB 32.803 32.803 32.162 0.641 RESID 44 (S): N 110.500 110.500 112.006 -1.506 RESID 44 (S): HA 4.601 4.601 4.649 -0.048 RESID 44 (S): C 166.956 166.956 172.436 -5.480 RESID 44 (S): CA 55.700 55.700 56.788 -1.089 RESID 44 (S): CB 67.018 67.018 65.879 1.139 RESID 44 (S): H 7.246 7.246 7.905 -0.659 RESID 45 (L): N 122.780 122.780 122.534 0.246 RESID 45 (L): HA 3.505 3.505 4.113 -0.608 RESID 45 (L): C 181.968 181.968 174.965 7.003 RESID 45 (L): CA 57.272 57.272 54.595 2.677 RESID 45 (L): CB 41.177 41.177 39.914 1.263 RESID 45 (L): H 8.272 8.272 8.326 -0.054 RESID 46 (L): N 121.552 121.552 121.299 0.253 RESID 46 (L): HA 4.034 4.034 4.443 -0.409 RESID 46 (L): C 180.359 180.359 177.152 3.207 RESID 46 (L): CA 58.636 58.636 56.528 2.108 RESID 46 (L): CB 42.115 42.115 43.358 -1.243 RESID 46 (L): H 8.289 8.289 7.871 0.418 RESID 47 (T): N 109.081 109.081 116.314 -7.233 RESID 47 (T): HA 3.980 3.980 3.898 0.082 RESID 47 (T): C 179.649 179.649 176.265 3.384 RESID 47 (T): CA 65.057 65.057 66.216 -1.159 RESID 47 (T): CB 69.160 69.160 68.773 0.387 RESID 47 (T): H 7.456 7.456 7.752 -0.296 RESID 48 (L): N 124.194 124.194 121.939 2.255 RESID 48 (L): HA 3.269 3.269 3.585 -0.316 RESID 48 (L): C 178.335 178.335 178.379 -0.044 RESID 48 (L): CA 58.381 58.381 57.983 0.399 RESID 48 (L): CB 40.867 40.867 41.269 -0.402 RESID 48 (L): H 7.582 7.582 7.671 -0.089 RESID 49 (T): N 117.072 117.072 114.691 2.381 RESID 49 (T): HA 3.645 3.645 3.901 -0.256 RESID 49 (T): C 175.471 175.471 176.711 -1.240 RESID 49 (T): CA 67.720 67.720 66.741 0.979 RESID 49 (T): CB 68.791 68.791 68.135 0.657 RESID 49 (T): H 8.558 8.558 7.942 0.616 RESID 50 (E): N 120.004 120.004 120.894 -0.890 RESID 50 (E): HA 3.929 3.929 3.949 -0.020 RESID 50 (E): C 179.081 179.081 178.922 0.159 RESID 50 (E): CA 59.130 59.130 59.183 -0.053 RESID 50 (E): CB 29.684 29.684 28.776 0.908 RESID 50 (E): H 7.966 7.966 8.028 -0.062 RESID 51 (H): N 117.288 117.288 118.953 -1.665 RESID 51 (H): HA 4.249 4.249 4.208 0.041 RESID 51 (H): C 178.240 178.240 176.503 1.737 RESID 51 (H): CA 58.486 58.486 58.784 -0.298 RESID 51 (H): CB 28.064 28.064 29.849 -1.785 RESID 51 (H): H 7.377 7.377 7.445 -0.068 RESID 52 (K): N 120.729 120.729 118.626 2.103 RESID 52 (K): HA 3.678 3.678 4.133 -0.455 RESID 52 (K): C 178.361 178.361 179.279 -0.918 RESID 52 (K): CA 60.653 60.653 59.168 1.485 RESID 52 (K): CB 32.460 32.460 32.560 -0.100 RESID 52 (K): H 8.572 8.572 7.687 0.885 RESID 53 (V): N 112.220 112.220 116.330 -4.110 RESID 53 (V): HA 4.099 4.099 3.982 0.117 RESID 53 (V): C 175.078 175.078 177.185 -2.107 RESID 53 (V): CA 63.440 63.440 65.457 -2.017 RESID 53 (V): CB 31.387 31.387 31.537 -0.150 RESID 53 (V): H 6.940 6.940 8.101 -1.161 RESID 54 (T): N 110.466 110.466 111.511 -1.045 RESID 54 (T): HA 4.135 4.135 4.359 -0.224 RESID 54 (T): C 171.847 171.847 174.961 -3.114 RESID 54 (T): CA 63.056 63.056 61.160 1.896 RESID 54 (T): CB 69.595 69.595 68.265 1.330 RESID 54 (T): H 7.581 7.581 7.521 0.060 N HA C CA CB H RESID 3 (S): -1.618 -0.167 -3.454 0.912 1.255 -0.074 RESID 4 (H): -3.375 0.049 -2.331 0.830 1.589 0.316 RESID 5 (K): 5.653 -0.038 -2.658 1.033 1.210 0.679 RESID 6 (C): 1.540 -0.163 -0.352 1.673 3.481 0.200 RESID 7 (N): 1.187 0.213 -3.441 -1.214 0.112 0.153 RESID 8 (V): 5.766 0.002 -0.649 0.510 1.755 0.766 RESID 9 (C): 2.036 0.645 -2.151 -0.853 3.975 0.190 RESID 10 (S): 2.309 0.218 -4.450 1.312 0.345 -0.840 RESID 11 (R): 1.066 -0.483 -3.374 2.659 0.053 0.179 RESID 12 (T): -6.134 0.467 -5.804 -1.011 1.122 -0.410 RESID 13 (F): -4.329 -0.067 -0.682 1.335 4.442 -0.057 RESID 14 (F): 1.968 0.548 -2.219 0.969 -0.191 0.809 RESID 15 (S): -5.496 -0.326 -6.211 -0.565 2.566 -0.167 RESID 16 (E): -3.693 -0.867 1.960 0.475 -0.891 -0.359 RESID 17 (N): -0.953 -0.308 -0.077 0.926 -0.622 0.321 RESID 18 (G): -1.183 ----- -0.878 0.024 ----- 0.166 RESID 19 (L): 0.302 -0.927 -1.870 -0.065 -0.696 -0.485 RESID 20 (R): 2.682 -0.198 3.608 1.527 -0.086 1.001 RESID 21 (E): -0.585 -0.194 2.061 0.291 -0.372 0.109 RESID 22 (H): -1.046 -0.066 2.051 0.142 -1.590 -0.698 RESID 23 (L): 2.950 -0.232 3.961 1.496 0.261 1.144 RESID 24 (Q): -0.464 0.083 0.496 -0.008 -0.156 -0.200 RESID 25 (T): -0.992 0.225 -2.248 -0.665 0.821 0.346 RESID 26 (H): 3.302 0.031 -3.603 -0.006 -0.870 -0.026 RESID 27 (R): -1.185 -0.025 -1.502 -0.118 -0.436 -0.098 RESID 28 (G): 1.471 ----- ----- 0.366 ----- 0.561 RESID 29 (P): ----- -0.200 -0.790 0.597 -0.400 ----- RESID 30 (A): -1.442 -0.043 0.074 -0.882 -0.147 -0.110 RESID 31 (K): 0.897 -0.258 -1.561 -0.176 0.753 0.327 RESID 32 (H): -4.086 0.030 -2.941 0.325 1.547 -0.418 RESID 33 (Y): -1.445 -0.167 -1.746 1.663 2.417 0.781 RESID 34 (M): 1.293 0.153 -2.889 0.100 0.517 0.691 RESID 35 (C): 1.315 0.035 ----- -0.394 2.893 0.991 RESID 36 (P): ----- 0.277 -1.682 -1.102 0.396 ----- RESID 37 (I): 4.171 -0.132 -1.217 0.256 -0.368 0.836 RESID 38 (C): 2.085 0.132 0.378 1.369 4.368 -0.132 RESID 39 (G): 2.157 ----- -4.859 0.288 ----- 0.146 RESID 40 (E): 3.375 -0.096 -5.126 1.328 0.999 -0.045 RESID 41 (R): -3.384 0.010 -1.740 0.426 2.001 -0.393 RESID 42 (F): -4.331 -0.325 ----- 1.649 0.800 0.146 RESID 43 (P): ----- 0.396 -2.144 -0.558 0.641 ----- RESID 44 (S): -1.506 -0.048 -5.480 -1.089 1.139 -0.659 RESID 45 (L): 0.246 -0.608 7.003 2.677 1.263 -0.054 RESID 46 (L): 0.253 -0.409 3.207 2.108 -1.243 0.418 RESID 47 (T): -7.233 0.082 3.384 -1.159 0.387 -0.296 RESID 48 (L): 2.255 -0.316 -0.044 0.399 -0.402 -0.089 RESID 49 (T): 2.381 -0.256 -1.240 0.979 0.657 0.616 RESID 50 (E): -0.890 -0.020 0.159 -0.053 0.908 -0.062 RESID 51 (H): -1.665 0.041 1.737 -0.298 -1.785 -0.068 RESID 52 (K): 2.103 -0.455 -0.918 1.485 -0.100 0.885 RESID 53 (V): -4.110 0.117 -2.107 -2.017 -0.150 -1.161 RESID 54 (T): -1.045 -0.224 -3.114 1.896 1.330 0.060 DATA CS_STAT_INFO N RMS: 2.891 ppm Count: 50 Average Difference: 0.135 +/- 2.918 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 57 Average Difference: 0.051 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 2.969 ppm Count: 50 Average Difference: 1.237 +/- 2.726 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 53 Average Difference: -0.418 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.593 ppm Count: 49 Average Difference: -0.724 +/- 1.434 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 50 Average Difference: -0.118 +/- 0.504 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.487 110.487 112.963 -2.476 RESID 2 (G): C 169.148 169.148 172.584 -3.436 RESID 2 (G): CA 45.079 45.079 45.810 -0.731 RESID 2 (G): H 8.216 8.216 8.611 -0.395 RESID 3 (S): N 114.424 114.424 115.464 -1.040 RESID 3 (S): HA 4.357 4.357 4.971 -0.614 RESID 3 (S): C 169.812 169.812 173.062 -3.250 RESID 3 (S): CA 58.382 58.382 57.828 0.555 RESID 3 (S): CB 64.088 64.088 64.836 -0.748 RESID 3 (S): H 7.996 7.996 8.059 -0.063 RESID 4 (H): N 122.476 122.476 123.778 -1.302 RESID 4 (H): HA 4.608 4.608 4.752 -0.144 RESID 4 (H): C 170.682 170.682 173.051 -2.369 RESID 4 (H): CA 55.362 55.362 55.383 -0.021 RESID 4 (H): CB 30.816 30.816 33.680 -2.864 RESID 4 (H): H 8.315 8.315 8.489 -0.174 RESID 5 (K): N 125.975 125.975 125.322 0.653 RESID 5 (K): HA 4.755 4.755 4.565 0.190 RESID 5 (K): C 172.684 172.684 176.430 -3.746 RESID 5 (K): CA 55.663 55.663 55.489 0.174 RESID 5 (K): CB 35.248 35.248 33.008 2.240 RESID 5 (K): H 8.655 8.655 7.952 0.703 RESID 6 (C): N 127.588 127.588 128.850 -1.262 RESID 6 (C): HA 4.456 4.456 4.626 -0.170 RESID 6 (C): C 175.723 175.723 175.339 0.384 RESID 6 (C): CA 60.218 60.218 58.758 1.460 RESID 6 (C): CB 29.713 29.713 25.767 3.946 RESID 6 (C): H 9.046 9.046 8.777 0.269 RESID 7 (N): N 128.450 128.450 126.767 1.683 RESID 7 (N): HA 4.608 4.608 4.361 0.247 RESID 7 (N): C 172.781 172.781 175.999 -3.218 RESID 7 (N): CA 55.018 55.018 55.987 -0.969 RESID 7 (N): CB 38.141 38.141 38.188 -0.047 RESID 7 (N): H 9.075 9.075 8.763 0.312 RESID 8 (V): N 123.473 123.473 119.038 4.435 RESID 8 (V): HA 3.805 3.805 3.655 0.150 RESID 8 (V): C 176.694 176.694 177.240 -0.546 RESID 8 (V): CA 65.026 65.026 64.802 0.224 RESID 8 (V): CB 32.962 32.962 31.808 1.154 RESID 8 (V): H 9.223 9.223 8.260 0.963 RESID 9 (C): N 118.379 118.379 115.578 2.801 RESID 9 (C): HA 5.159 5.159 4.537 0.622 RESID 9 (C): C 173.754 173.754 175.246 -1.492 RESID 9 (C): CA 58.452 58.452 59.388 -0.936 RESID 9 (C): CB 32.344 32.344 28.100 4.244 RESID 9 (C): H 8.457 8.457 8.062 0.395 RESID 10 (S): N 114.054 114.054 111.239 2.815 RESID 10 (S): HA 4.260 4.260 4.064 0.196 RESID 10 (S): C 169.209 169.209 173.638 -4.429 RESID 10 (S): CA 61.286 61.286 59.993 1.293 RESID 10 (S): CB 62.173 62.173 62.255 -0.082 RESID 10 (S): H 7.910 7.910 8.388 -0.478 RESID 11 (R): N 122.514 122.514 119.560 2.954 RESID 11 (R): HA 4.078 4.078 4.695 -0.617 RESID 11 (R): C 172.193 172.193 174.670 -2.477 RESID 11 (R): CA 57.889 57.889 54.080 3.809 RESID 11 (R): CB 31.569 31.569 31.909 -0.340 RESID 11 (R): H 8.047 8.047 7.734 0.313 RESID 12 (T): N 111.399 111.399 111.952 -0.553 RESID 12 (T): HA 4.896 4.896 4.671 0.225 RESID 12 (T): C 168.910 168.910 172.864 -3.954 RESID 12 (T): CA 60.396 60.396 60.542 -0.146 RESID 12 (T): CB 71.239 71.239 70.614 0.625 RESID 12 (T): H 7.716 7.716 7.956 -0.240 RESID 13 (F): N 118.814 118.814 122.940 -4.126 RESID 13 (F): HA 4.440 4.440 4.673 -0.233 RESID 13 (F): C 173.256 173.256 175.644 -2.388 RESID 13 (F): CA 57.579 57.579 56.433 1.146 RESID 13 (F): CB 43.109 43.109 41.883 1.226 RESID 13 (F): H 8.527 8.527 8.845 -0.318 RESID 14 (F): N 119.476 119.476 120.945 -1.469 RESID 14 (F): HA 4.800 4.800 4.526 0.274 RESID 14 (F): C 173.255 173.255 175.737 -2.482 RESID 14 (F): CA 59.206 59.206 59.514 -0.308 RESID 14 (F): CB 39.436 39.436 38.954 0.482 RESID 14 (F): H 8.975 8.975 8.290 0.685 RESID 15 (S): N 111.316 111.316 112.300 -0.984 RESID 15 (S): HA 4.573 4.573 4.850 -0.277 RESID 15 (S): C 169.172 169.172 175.075 -5.903 RESID 15 (S): CA 55.948 55.948 55.578 0.370 RESID 15 (S): CB 67.029 67.029 64.536 2.493 RESID 15 (S): H 7.813 7.813 8.058 -0.245 RESID 16 (E): N 123.055 123.055 127.659 -4.604 RESID 16 (E): HA 3.420 3.420 4.060 -0.640 RESID 16 (E): C 179.932 179.932 177.691 2.241 RESID 16 (E): CA 59.294 59.294 59.772 -0.478 RESID 16 (E): CB 29.038 29.038 29.157 -0.119 RESID 16 (E): H 8.755 8.755 9.145 -0.390 RESID 17 (N): N 117.537 117.537 118.583 -1.046 RESID 17 (N): HA 4.285 4.285 4.565 -0.280 RESID 17 (N): C 177.403 177.403 177.669 -0.266 RESID 17 (N): CA 56.444 56.444 55.769 0.675 RESID 17 (N): CB 37.954 37.954 38.502 -0.548 RESID 17 (N): H 8.548 8.548 7.996 0.552 RESID 18 (G): N 108.587 108.587 109.101 -0.514 RESID 18 (G): C 175.491 175.491 175.900 -0.409 RESID 18 (G): CA 46.689 46.689 46.066 0.623 RESID 18 (G): H 8.038 8.038 7.490 0.548 RESID 19 (L): N 123.120 123.120 123.395 -0.275 RESID 19 (L): HA 3.217 3.217 4.200 -0.983 RESID 19 (L): C 176.975 176.975 178.576 -1.601 RESID 19 (L): CA 57.774 57.774 57.643 0.131 RESID 19 (L): CB 40.895 40.895 41.593 -0.697 RESID 19 (L): H 7.240 7.240 8.085 -0.845 RESID 20 (R): N 119.506 119.506 118.240 1.266 RESID 20 (R): HA 3.784 3.784 3.897 -0.113 RESID 20 (R): C 181.705 181.705 178.522 3.183 RESID 20 (R): CA 60.383 60.383 59.387 0.996 RESID 20 (R): CB 29.927 29.927 29.473 0.455 RESID 20 (R): H 8.426 8.426 8.096 0.330 RESID 21 (E): N 117.954 117.954 118.048 -0.094 RESID 21 (E): HA 3.940 3.940 4.078 -0.138 RESID 21 (E): C 180.973 180.973 178.172 2.801 RESID 21 (E): CA 59.155 59.155 58.563 0.592 RESID 21 (E): CB 29.622 29.622 29.552 0.070 RESID 21 (E): H 7.961 7.961 7.790 0.171 RESID 22 (H): N 119.084 119.084 118.556 0.528 RESID 22 (H): HA 4.236 4.236 4.373 -0.137 RESID 22 (H): C 179.182 179.182 176.526 2.656 RESID 22 (H): CA 58.860 58.860 58.838 0.022 RESID 22 (H): CB 28.259 28.259 30.351 -2.092 RESID 22 (H): H 7.434 7.434 7.797 -0.363 RESID 23 (L): N 122.153 122.153 120.208 1.945 RESID 23 (L): HA 3.765 3.765 4.189 -0.424 RESID 23 (L): C 181.265 181.265 179.064 2.201 RESID 23 (L): CA 58.587 58.587 57.201 1.386 RESID 23 (L): CB 41.840 41.840 42.035 -0.195 RESID 23 (L): H 8.835 8.835 8.273 0.562 RESID 24 (Q): N 115.740 115.740 117.925 -2.185 RESID 24 (Q): HA 4.008 4.008 4.013 -0.005 RESID 24 (Q): C 178.454 178.454 177.807 0.647 RESID 24 (Q): CA 57.970 57.970 58.237 -0.267 RESID 24 (Q): CB 28.431 28.431 27.842 0.589 RESID 24 (Q): H 7.142 7.142 7.948 -0.806 RESID 25 (T): N 109.376 109.376 111.305 -1.929 RESID 25 (T): HA 4.129 4.129 4.000 0.129 RESID 25 (T): C 173.471 173.471 175.825 -2.354 RESID 25 (T): CA 63.754 63.754 64.700 -0.946 RESID 25 (T): CB 69.467 69.467 68.559 0.908 RESID 25 (T): H 7.801 7.801 7.620 0.181 RESID 26 (H): N 118.158 118.158 118.266 -0.108 RESID 26 (H): HA 4.891 4.891 4.688 0.203 RESID 26 (H): C 171.847 171.847 175.881 -4.034 RESID 26 (H): CA 55.083 55.083 58.189 -3.106 RESID 26 (H): CB 28.686 28.686 30.423 -1.737 RESID 26 (H): H 7.095 7.095 7.543 -0.448 RESID 27 (R): N 120.083 120.083 120.776 -0.693 RESID 27 (R): HA 4.400 4.400 4.186 0.214 RESID 27 (R): C 175.194 175.194 177.494 -2.300 RESID 27 (R): CA 56.387 56.387 57.439 -1.052 RESID 27 (R): CB 31.260 31.260 30.859 0.401 RESID 27 (R): H 7.630 7.630 7.424 0.206 RESID 28 (G): N 109.773 109.773 109.053 0.720 RESID 28 (G): CA 44.632 44.632 44.012 0.620 RESID 28 (G): H 8.217 8.217 7.789 0.428 RESID 29 (P): HA 4.387 4.387 4.326 0.061 RESID 29 (P): C 176.069 176.069 175.977 0.092 RESID 29 (P): CA 63.030 63.030 63.031 -0.001 RESID 29 (P): CB 32.227 32.227 32.126 0.101 RESID 30 (A): N 124.277 124.277 128.503 -4.226 RESID 30 (A): HA 4.191 4.191 4.364 -0.173 RESID 30 (A): C 177.466 177.466 176.997 0.469 RESID 30 (A): CA 52.423 52.423 52.097 0.326 RESID 30 (A): CB 19.185 19.185 18.742 0.443 RESID 30 (A): H 8.312 8.312 8.333 -0.021 RESID 31 (K): N 120.503 120.503 121.757 -1.254 RESID 31 (K): HA 4.153 4.153 4.705 -0.552 RESID 31 (K): C 173.444 173.444 174.794 -1.350 RESID 31 (K): CA 55.970 55.970 56.134 -0.164 RESID 31 (K): CB 33.189 33.189 34.625 -1.436 RESID 31 (K): H 8.160 8.160 8.565 -0.405 RESID 32 (H): N 118.745 118.745 117.696 1.049 RESID 32 (H): HA 4.642 4.642 4.531 0.111 RESID 32 (H): C 171.199 171.199 173.143 -1.944 RESID 32 (H): CA 55.641 55.641 55.204 0.437 RESID 32 (H): CB 32.293 32.293 30.541 1.752 RESID 32 (H): H 7.888 7.888 8.590 -0.702 RESID 33 (Y): N 120.158 120.158 117.547 2.611 RESID 33 (Y): HA 4.544 4.544 4.870 -0.326 RESID 33 (Y): C 172.174 172.174 173.984 -1.810 RESID 33 (Y): CA 57.776 57.776 57.077 0.699 RESID 33 (Y): CB 39.394 39.394 39.484 -0.090 RESID 33 (Y): H 8.672 8.672 7.808 0.864 RESID 34 (M): N 123.629 123.629 123.708 -0.079 RESID 34 (M): HA 5.113 5.113 4.740 0.373 RESID 34 (M): C 172.661 172.661 174.949 -2.288 RESID 34 (M): CA 54.285 54.285 54.694 -0.409 RESID 34 (M): CB 35.606 35.606 35.353 0.253 RESID 34 (M): H 8.770 8.770 8.056 0.714 RESID 35 (C): N 128.648 128.648 128.675 -0.027 RESID 35 (C): HA 4.814 4.814 4.884 -0.070 RESID 35 (C): CA 57.229 57.229 56.552 0.677 RESID 35 (C): CB 30.413 30.413 26.993 3.420 RESID 35 (C): H 9.412 9.412 8.873 0.539 RESID 36 (P): HA 4.527 4.527 4.115 0.412 RESID 36 (P): C 175.359 175.359 176.967 -1.608 RESID 36 (P): CA 64.130 64.130 65.755 -1.625 RESID 36 (P): CB 32.327 32.327 31.779 0.548 RESID 37 (I): N 121.680 121.680 115.938 5.742 RESID 37 (I): HA 3.906 3.906 3.995 -0.089 RESID 37 (I): C 176.316 176.316 177.340 -1.024 RESID 37 (I): CA 63.160 63.160 62.733 0.428 RESID 37 (I): CB 38.333 38.333 38.135 0.198 RESID 37 (I): H 8.802 8.802 8.500 0.302 RESID 38 (C): N 115.962 115.962 116.429 -0.467 RESID 38 (C): HA 5.137 5.137 4.855 0.282 RESID 38 (C): C 175.994 175.994 176.259 -0.265 RESID 38 (C): CA 58.260 58.260 58.618 -0.358 RESID 38 (C): CB 32.806 32.806 30.606 2.200 RESID 38 (C): H 8.070 8.070 8.204 -0.134 RESID 39 (G): N 113.286 113.286 112.135 1.151 RESID 39 (G): C 169.495 169.495 174.651 -5.156 RESID 39 (G): CA 46.446 46.446 45.437 1.009 RESID 39 (G): H 8.113 8.113 8.202 -0.089 RESID 40 (E): N 122.500 122.500 120.893 1.607 RESID 40 (E): HA 4.028 4.028 4.262 -0.234 RESID 40 (E): C 171.486 171.486 176.506 -5.020 RESID 40 (E): CA 57.719 57.719 56.450 1.269 RESID 40 (E): CB 30.434 30.434 29.655 0.779 RESID 40 (E): H 8.119 8.119 7.894 0.225 RESID 41 (R): N 120.904 120.904 122.582 -1.678 RESID 41 (R): HA 4.938 4.938 4.456 0.482 RESID 41 (R): C 173.428 173.428 174.520 -1.092 RESID 41 (R): CA 55.153 55.153 56.400 -1.246 RESID 41 (R): CB 32.810 32.810 30.675 2.135 RESID 41 (R): H 8.051 8.051 8.302 -0.251 RESID 42 (F): N 119.481 119.481 122.558 -3.077 RESID 42 (F): HA 4.688 4.688 4.712 -0.024 RESID 42 (F): CA 56.737 56.737 54.522 2.215 RESID 42 (F): CB 41.976 41.976 41.865 0.111 RESID 42 (F): H 8.856 8.856 7.825 1.031 RESID 43 (P): HA 4.789 4.789 4.160 0.629 RESID 43 (P): C 174.319 174.319 176.052 -1.733 RESID 43 (P): CA 63.666 63.666 64.039 -0.373 RESID 43 (P): CB 32.803 32.803 32.023 0.781 RESID 44 (S): N 110.500 110.500 111.081 -0.581 RESID 44 (S): HA 4.601 4.601 4.555 0.046 RESID 44 (S): C 166.956 166.956 172.164 -5.208 RESID 44 (S): CA 55.700 55.700 57.314 -1.614 RESID 44 (S): CB 67.018 67.018 65.317 1.701 RESID 44 (S): H 7.246 7.246 7.400 -0.154 RESID 45 (L): N 122.780 122.780 124.094 -1.314 RESID 45 (L): HA 3.505 3.505 4.610 -1.105 RESID 45 (L): C 181.968 181.968 175.295 6.673 RESID 45 (L): CA 57.272 57.272 54.223 3.049 RESID 45 (L): CB 41.177 41.177 40.252 0.925 RESID 45 (L): H 8.272 8.272 8.664 -0.392 RESID 46 (L): N 121.552 121.552 121.396 0.156 RESID 46 (L): HA 4.034 4.034 4.660 -0.626 RESID 46 (L): C 180.359 180.359 176.686 3.673 RESID 46 (L): CA 58.636 58.636 57.332 1.304 RESID 46 (L): CB 42.115 42.115 42.231 -0.116 RESID 46 (L): H 8.289 8.289 7.777 0.512 RESID 47 (T): N 109.081 109.081 117.298 -8.217 RESID 47 (T): HA 3.980 3.980 3.890 0.090 RESID 47 (T): C 179.649 179.649 176.242 3.407 RESID 47 (T): CA 65.057 65.057 66.499 -1.442 RESID 47 (T): CB 69.160 69.160 68.145 1.014 RESID 47 (T): H 7.456 7.456 8.113 -0.657 RESID 48 (L): N 124.194 124.194 121.541 2.653 RESID 48 (L): HA 3.269 3.269 3.858 -0.589 RESID 48 (L): C 178.335 178.335 178.035 0.300 RESID 48 (L): CA 58.381 58.381 58.715 -0.334 RESID 48 (L): CB 40.867 40.867 41.242 -0.375 RESID 48 (L): H 7.582 7.582 7.372 0.210 RESID 49 (T): N 117.072 117.072 114.131 2.941 RESID 49 (T): HA 3.645 3.645 3.975 -0.330 RESID 49 (T): C 175.471 175.471 176.679 -1.208 RESID 49 (T): CA 67.720 67.720 66.551 1.169 RESID 49 (T): CB 68.791 68.791 68.215 0.576 RESID 49 (T): H 8.558 8.558 8.060 0.498 RESID 50 (E): N 120.004 120.004 120.157 -0.153 RESID 50 (E): HA 3.929 3.929 3.982 -0.053 RESID 50 (E): C 179.081 179.081 178.875 0.206 RESID 50 (E): CA 59.130 59.130 58.962 0.168 RESID 50 (E): CB 29.684 29.684 29.142 0.542 RESID 50 (E): H 7.966 7.966 8.119 -0.153 RESID 51 (H): N 117.288 117.288 118.641 -1.353 RESID 51 (H): HA 4.249 4.249 4.275 -0.026 RESID 51 (H): C 178.240 178.240 176.761 1.479 RESID 51 (H): CA 58.486 58.486 58.907 -0.421 RESID 51 (H): CB 28.064 28.064 30.089 -2.025 RESID 51 (H): H 7.377 7.377 7.487 -0.110 RESID 52 (K): N 120.729 120.729 118.749 1.980 RESID 52 (K): HA 3.678 3.678 4.024 -0.346 RESID 52 (K): C 178.361 178.361 179.235 -0.874 RESID 52 (K): CA 60.653 60.653 59.090 1.563 RESID 52 (K): CB 32.460 32.460 32.149 0.311 RESID 52 (K): H 8.572 8.572 8.105 0.467 RESID 53 (V): N 112.220 112.220 115.980 -3.760 RESID 53 (V): HA 4.099 4.099 4.051 0.048 RESID 53 (V): C 175.078 175.078 177.117 -2.039 RESID 53 (V): CA 63.440 63.440 64.714 -1.274 RESID 53 (V): CB 31.387 31.387 30.916 0.471 RESID 53 (V): H 6.940 6.940 7.535 -0.595 RESID 54 (T): N 110.466 110.466 112.112 -1.646 RESID 54 (T): HA 4.135 4.135 4.162 -0.027 RESID 54 (T): C 171.847 171.847 174.952 -3.105 RESID 54 (T): CA 63.056 63.056 62.681 0.375 RESID 54 (T): CB 69.595 69.595 68.639 0.956 RESID 54 (T): H 7.581 7.581 7.636 -0.055 N HA C CA CB H RESID 3 (S): -1.040 -0.614 -3.250 0.555 -0.748 -0.063 RESID 4 (H): -1.302 -0.144 -2.369 -0.021 -2.864 -0.174 RESID 5 (K): 0.653 0.190 -3.746 0.174 2.240 0.703 RESID 6 (C): -1.262 -0.170 0.384 1.460 3.946 0.269 RESID 7 (N): 1.683 0.247 -3.218 -0.969 -0.047 0.312 RESID 8 (V): 4.435 0.150 -0.546 0.224 1.154 0.963 RESID 9 (C): 2.801 0.622 -1.492 -0.936 4.244 0.395 RESID 10 (S): 2.815 0.196 -4.429 1.293 -0.082 -0.478 RESID 11 (R): 2.954 -0.617 -2.477 3.809 -0.340 0.313 RESID 12 (T): -0.553 0.225 -3.954 -0.146 0.625 -0.240 RESID 13 (F): -4.126 -0.233 -2.388 1.146 1.226 -0.318 RESID 14 (F): -1.469 0.274 -2.482 -0.308 0.482 0.685 RESID 15 (S): -0.984 -0.277 -5.903 0.370 2.493 -0.245 RESID 16 (E): -4.604 -0.640 2.241 -0.478 -0.119 -0.390 RESID 17 (N): -1.046 -0.280 -0.266 0.675 -0.548 0.552 RESID 18 (G): -0.514 ----- -0.409 0.623 ----- 0.548 RESID 19 (L): -0.275 -0.983 -1.601 0.131 -0.697 -0.845 RESID 20 (R): 1.266 -0.113 3.183 0.996 0.455 0.330 RESID 21 (E): -0.094 -0.138 2.801 0.592 0.070 0.171 RESID 22 (H): 0.528 -0.137 2.656 0.022 -2.092 -0.363 RESID 23 (L): 1.945 -0.424 2.201 1.386 -0.195 0.562 RESID 24 (Q): -2.185 -0.005 0.647 -0.267 0.589 -0.806 RESID 25 (T): -1.929 0.129 -2.354 -0.946 0.908 0.181 RESID 26 (H): -0.108 0.203 -4.034 -3.106 -1.737 -0.448 RESID 27 (R): -0.693 0.214 -2.300 -1.052 0.401 0.206 RESID 28 (G): 0.720 ----- ----- 0.620 ----- 0.428 RESID 29 (P): ----- 0.061 0.092 -0.001 0.101 ----- RESID 30 (A): -4.226 -0.173 0.469 0.326 0.443 -0.021 RESID 31 (K): -1.254 -0.552 -1.350 -0.164 -1.436 -0.405 RESID 32 (H): 1.049 0.111 -1.944 0.437 1.752 -0.702 RESID 33 (Y): 2.611 -0.326 -1.810 0.699 -0.090 0.864 RESID 34 (M): -0.079 0.373 -2.288 -0.409 0.253 0.714 RESID 35 (C): -0.027 -0.070 ----- 0.677 3.420 0.539 RESID 36 (P): ----- 0.412 -1.608 -1.625 0.548 ----- RESID 37 (I): 5.742 -0.089 -1.024 0.428 0.198 0.302 RESID 38 (C): -0.467 0.282 -0.265 -0.358 2.200 -0.134 RESID 39 (G): 1.151 ----- -5.156 1.009 ----- -0.089 RESID 40 (E): 1.607 -0.234 -5.020 1.269 0.779 0.225 RESID 41 (R): -1.678 0.482 -1.092 -1.246 2.135 -0.251 RESID 42 (F): -3.077 -0.024 ----- 2.215 0.111 1.031 RESID 43 (P): ----- 0.629 -1.733 -0.373 0.781 ----- RESID 44 (S): -0.581 0.046 -5.208 -1.614 1.701 -0.154 RESID 45 (L): -1.314 -1.105 6.673 3.049 0.925 -0.392 RESID 46 (L): 0.156 -0.626 3.673 1.304 -0.116 0.512 RESID 47 (T): -8.217 0.090 3.407 -1.442 1.014 -0.657 RESID 48 (L): 2.653 -0.589 0.300 -0.334 -0.375 0.210 RESID 49 (T): 2.941 -0.330 -1.208 1.169 0.576 0.498 RESID 50 (E): -0.153 -0.053 0.206 0.168 0.542 -0.153 RESID 51 (H): -1.353 -0.026 1.479 -0.421 -2.025 -0.110 RESID 52 (K): 1.980 -0.346 -0.874 1.563 0.311 0.467 RESID 53 (V): -3.760 0.048 -2.039 -1.274 0.471 -0.595 RESID 54 (T): -1.646 -0.027 -3.105 0.375 0.956 -0.055 DATA CS_STAT_INFO N RMS: 2.453 ppm Count: 50 Average Difference: 0.256 +/- 2.464 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 57 Average Difference: 0.077 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 2.819 ppm Count: 50 Average Difference: 1.119 +/- 2.614 ppm DATA CS_STAT_INFO CA RMS: 1.184 ppm Count: 53 Average Difference: -0.199 +/- 1.178 ppm DATA CS_STAT_INFO CB RMS: 1.470 ppm Count: 49 Average Difference: -0.501 +/- 1.397 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 50 Average Difference: -0.070 +/- 0.477 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.487 110.487 109.278 1.209 RESID 2 (G): C 169.148 169.148 174.057 -4.909 RESID 2 (G): CA 45.079 45.079 44.675 0.404 RESID 2 (G): H 8.216 8.216 8.544 -0.328 RESID 3 (S): N 114.424 114.424 117.400 -2.976 RESID 3 (S): HA 4.357 4.357 4.639 -0.282 RESID 3 (S): C 169.812 169.812 173.473 -3.661 RESID 3 (S): CA 58.382 58.382 57.984 0.397 RESID 3 (S): CB 64.088 64.088 64.483 -0.395 RESID 3 (S): H 7.996 7.996 8.260 -0.264 RESID 4 (H): N 122.476 122.476 125.303 -2.827 RESID 4 (H): HA 4.608 4.608 4.426 0.182 RESID 4 (H): C 170.682 170.682 173.473 -2.791 RESID 4 (H): CA 55.362 55.362 55.256 0.106 RESID 4 (H): CB 30.816 30.816 27.921 2.895 RESID 4 (H): H 8.315 8.315 8.274 0.041 RESID 5 (K): N 125.975 125.975 122.408 3.567 RESID 5 (K): HA 4.755 4.755 4.695 0.060 RESID 5 (K): C 172.684 172.684 175.605 -2.921 RESID 5 (K): CA 55.663 55.663 54.868 0.794 RESID 5 (K): CB 35.248 35.248 34.622 0.626 RESID 5 (K): H 8.655 8.655 7.534 1.121 RESID 6 (C): N 127.588 127.588 128.386 -0.798 RESID 6 (C): HA 4.456 4.456 4.487 -0.031 RESID 6 (C): C 175.723 175.723 175.719 0.004 RESID 6 (C): CA 60.218 60.218 58.060 2.158 RESID 6 (C): CB 29.713 29.713 25.684 4.029 RESID 6 (C): H 9.046 9.046 8.769 0.277 RESID 7 (N): N 128.450 128.450 127.160 1.290 RESID 7 (N): HA 4.608 4.608 4.361 0.247 RESID 7 (N): C 172.781 172.781 175.982 -3.201 RESID 7 (N): CA 55.018 55.018 56.016 -0.998 RESID 7 (N): CB 38.141 38.141 37.904 0.237 RESID 7 (N): H 9.075 9.075 8.670 0.405 RESID 8 (V): N 123.473 123.473 118.115 5.358 RESID 8 (V): HA 3.805 3.805 3.748 0.057 RESID 8 (V): C 176.694 176.694 176.983 -0.289 RESID 8 (V): CA 65.026 65.026 64.981 0.045 RESID 8 (V): CB 32.962 32.962 31.499 1.463 RESID 8 (V): H 9.223 9.223 8.075 1.148 RESID 9 (C): N 118.379 118.379 115.440 2.939 RESID 9 (C): HA 5.159 5.159 4.625 0.534 RESID 9 (C): C 173.754 173.754 175.067 -1.313 RESID 9 (C): CA 58.452 58.452 59.560 -1.108 RESID 9 (C): CB 32.344 32.344 28.008 4.336 RESID 9 (C): H 8.457 8.457 7.828 0.629 RESID 10 (S): N 114.054 114.054 112.074 1.980 RESID 10 (S): HA 4.260 4.260 3.967 0.293 RESID 10 (S): C 169.209 169.209 174.080 -4.871 RESID 10 (S): CA 61.286 61.286 60.029 1.257 RESID 10 (S): CB 62.173 62.173 61.699 0.474 RESID 10 (S): H 7.910 7.910 8.557 -0.647 RESID 11 (R): N 122.514 122.514 119.714 2.800 RESID 11 (R): HA 4.078 4.078 4.714 -0.636 RESID 11 (R): C 172.193 172.193 175.865 -3.672 RESID 11 (R): CA 57.889 57.889 54.378 3.511 RESID 11 (R): CB 31.569 31.569 31.526 0.043 RESID 11 (R): H 8.047 8.047 7.547 0.500 RESID 12 (T): N 111.399 111.399 113.792 -2.393 RESID 12 (T): HA 4.896 4.896 4.569 0.327 RESID 12 (T): C 168.910 168.910 175.038 -6.128 RESID 12 (T): CA 60.396 60.396 61.637 -1.241 RESID 12 (T): CB 71.239 71.239 70.060 1.179 RESID 12 (T): H 7.716 7.716 8.266 -0.550 RESID 13 (F): N 118.814 118.814 124.257 -5.443 RESID 13 (F): HA 4.440 4.440 4.777 -0.337 RESID 13 (F): C 173.256 173.256 174.928 -1.672 RESID 13 (F): CA 57.579 57.579 55.694 1.885 RESID 13 (F): CB 43.109 43.109 38.825 4.284 RESID 13 (F): H 8.527 8.527 8.518 0.009 RESID 14 (F): N 119.476 119.476 119.449 0.027 RESID 14 (F): HA 4.800 4.800 4.648 0.152 RESID 14 (F): C 173.255 173.255 174.805 -1.550 RESID 14 (F): CA 59.206 59.206 58.632 0.574 RESID 14 (F): CB 39.436 39.436 40.156 -0.720 RESID 14 (F): H 8.975 8.975 8.726 0.249 RESID 15 (S): N 111.316 111.316 115.285 -3.969 RESID 15 (S): HA 4.573 4.573 4.490 0.083 RESID 15 (S): C 169.172 169.172 175.369 -6.197 RESID 15 (S): CA 55.948 55.948 56.268 -0.320 RESID 15 (S): CB 67.029 67.029 66.237 0.792 RESID 15 (S): H 7.813 7.813 7.823 -0.010 RESID 16 (E): N 123.055 123.055 123.079 -0.024 RESID 16 (E): HA 3.420 3.420 3.976 -0.556 RESID 16 (E): C 179.932 179.932 177.602 2.330 RESID 16 (E): CA 59.294 59.294 59.616 -0.322 RESID 16 (E): CB 29.038 29.038 29.434 -0.396 RESID 16 (E): H 8.755 8.755 9.072 -0.317 RESID 17 (N): N 117.537 117.537 117.248 0.289 RESID 17 (N): HA 4.285 4.285 4.642 -0.357 RESID 17 (N): C 177.403 177.403 177.506 -0.103 RESID 17 (N): CA 56.444 56.444 55.419 1.026 RESID 17 (N): CB 37.954 37.954 37.492 0.462 RESID 17 (N): H 8.548 8.548 8.638 -0.090 RESID 18 (G): N 108.587 108.587 109.939 -1.352 RESID 18 (G): C 175.491 175.491 176.208 -0.717 RESID 18 (G): CA 46.689 46.689 46.902 -0.213 RESID 18 (G): H 8.038 8.038 7.780 0.258 RESID 19 (L): N 123.120 123.120 123.306 -0.186 RESID 19 (L): HA 3.217 3.217 4.209 -0.992 RESID 19 (L): C 176.975 176.975 178.950 -1.975 RESID 19 (L): CA 57.774 57.774 57.755 0.019 RESID 19 (L): CB 40.895 40.895 41.567 -0.672 RESID 19 (L): H 7.240 7.240 8.090 -0.850 RESID 20 (R): N 119.506 119.506 118.082 1.424 RESID 20 (R): HA 3.784 3.784 3.987 -0.203 RESID 20 (R): C 181.705 181.705 178.695 3.010 RESID 20 (R): CA 60.383 60.383 58.744 1.639 RESID 20 (R): CB 29.927 29.927 29.389 0.538 RESID 20 (R): H 8.426 8.426 7.631 0.795 RESID 21 (E): N 117.954 117.954 119.090 -1.136 RESID 21 (E): HA 3.940 3.940 4.087 -0.147 RESID 21 (E): C 180.973 180.973 178.266 2.707 RESID 21 (E): CA 59.155 59.155 59.201 -0.046 RESID 21 (E): CB 29.622 29.622 29.691 -0.069 RESID 21 (E): H 7.961 7.961 8.095 -0.134 RESID 22 (H): N 119.084 119.084 117.989 1.095 RESID 22 (H): HA 4.236 4.236 4.409 -0.173 RESID 22 (H): C 179.182 179.182 178.023 1.159 RESID 22 (H): CA 58.860 58.860 57.910 0.950 RESID 22 (H): CB 28.259 28.259 30.543 -2.284 RESID 22 (H): H 7.434 7.434 7.983 -0.549 RESID 23 (L): N 122.153 122.153 121.509 0.644 RESID 23 (L): HA 3.765 3.765 4.166 -0.401 RESID 23 (L): C 181.265 181.265 178.991 2.274 RESID 23 (L): CA 58.587 58.587 57.650 0.937 RESID 23 (L): CB 41.840 41.840 41.900 -0.060 RESID 23 (L): H 8.835 8.835 8.271 0.564 RESID 24 (Q): N 115.740 115.740 115.944 -0.204 RESID 24 (Q): HA 4.008 4.008 4.142 -0.134 RESID 24 (Q): C 178.454 178.454 177.580 0.874 RESID 24 (Q): CA 57.970 57.970 57.652 0.318 RESID 24 (Q): CB 28.431 28.431 28.239 0.192 RESID 24 (Q): H 7.142 7.142 7.829 -0.687 RESID 25 (T): N 109.376 109.376 112.692 -3.316 RESID 25 (T): HA 4.129 4.129 4.253 -0.124 RESID 25 (T): C 173.471 173.471 175.302 -1.831 RESID 25 (T): CA 63.754 63.754 63.488 0.266 RESID 25 (T): CB 69.467 69.467 68.676 0.791 RESID 25 (T): H 7.801 7.801 7.680 0.121 RESID 26 (H): N 118.158 118.158 117.789 0.369 RESID 26 (H): HA 4.891 4.891 4.840 0.051 RESID 26 (H): C 171.847 171.847 176.599 -4.752 RESID 26 (H): CA 55.083 55.083 56.712 -1.629 RESID 26 (H): CB 28.686 28.686 30.557 -1.871 RESID 26 (H): H 7.095 7.095 7.509 -0.414 RESID 27 (R): N 120.083 120.083 122.984 -2.901 RESID 27 (R): HA 4.400 4.400 4.188 0.212 RESID 27 (R): C 175.194 175.194 175.548 -0.354 RESID 27 (R): CA 56.387 56.387 56.186 0.201 RESID 27 (R): CB 31.260 31.260 28.576 2.684 RESID 27 (R): H 7.630 7.630 8.082 -0.452 RESID 28 (G): N 109.773 109.773 108.160 1.613 RESID 28 (G): CA 44.632 44.632 44.372 0.260 RESID 28 (G): H 8.217 8.217 7.630 0.587 RESID 29 (P): HA 4.387 4.387 4.589 -0.202 RESID 29 (P): C 176.069 176.069 176.747 -0.678 RESID 29 (P): CA 63.030 63.030 62.565 0.465 RESID 29 (P): CB 32.227 32.227 32.706 -0.479 RESID 30 (A): N 124.277 124.277 123.782 0.495 RESID 30 (A): HA 4.191 4.191 3.966 0.225 RESID 30 (A): C 177.466 177.466 176.811 0.655 RESID 30 (A): CA 52.423 52.423 52.402 0.021 RESID 30 (A): CB 19.185 19.185 17.762 1.423 RESID 30 (A): H 8.312 8.312 8.364 -0.052 RESID 31 (K): N 120.503 120.503 121.088 -0.585 RESID 31 (K): HA 4.153 4.153 4.547 -0.394 RESID 31 (K): C 173.444 173.444 175.611 -2.167 RESID 31 (K): CA 55.970 55.970 56.473 -0.503 RESID 31 (K): CB 33.189 33.189 34.164 -0.975 RESID 31 (K): H 8.160 8.160 8.036 0.124 RESID 32 (H): N 118.745 118.745 117.962 0.783 RESID 32 (H): HA 4.642 4.642 5.071 -0.429 RESID 32 (H): C 171.199 171.199 174.215 -3.016 RESID 32 (H): CA 55.641 55.641 53.943 1.698 RESID 32 (H): CB 32.293 32.293 28.098 4.195 RESID 32 (H): H 7.888 7.888 7.715 0.173 RESID 33 (Y): N 120.158 120.158 123.153 -2.995 RESID 33 (Y): HA 4.544 4.544 4.454 0.090 RESID 33 (Y): C 172.174 172.174 174.830 -2.656 RESID 33 (Y): CA 57.776 57.776 58.378 -0.602 RESID 33 (Y): CB 39.394 39.394 38.696 0.699 RESID 33 (Y): H 8.672 8.672 8.045 0.627 RESID 34 (M): N 123.629 123.629 125.322 -1.693 RESID 34 (M): HA 5.113 5.113 5.173 -0.060 RESID 34 (M): C 172.661 172.661 175.883 -3.222 RESID 34 (M): CA 54.285 54.285 53.531 0.754 RESID 34 (M): CB 35.606 35.606 35.026 0.580 RESID 34 (M): H 8.770 8.770 8.345 0.425 RESID 35 (C): N 128.648 128.648 128.695 -0.047 RESID 35 (C): HA 4.814 4.814 4.725 0.089 RESID 35 (C): CA 57.229 57.229 57.087 0.142 RESID 35 (C): CB 30.413 30.413 27.045 3.368 RESID 35 (C): H 9.412 9.412 8.651 0.761 RESID 36 (P): HA 4.527 4.527 4.317 0.210 RESID 36 (P): C 175.359 175.359 176.782 -1.423 RESID 36 (P): CA 64.130 64.130 64.865 -0.735 RESID 36 (P): CB 32.327 32.327 31.853 0.474 RESID 37 (I): N 121.680 121.680 117.734 3.946 RESID 37 (I): HA 3.906 3.906 3.853 0.053 RESID 37 (I): C 176.316 176.316 177.173 -0.857 RESID 37 (I): CA 63.160 63.160 63.078 0.082 RESID 37 (I): CB 38.333 38.333 38.246 0.087 RESID 37 (I): H 8.802 8.802 7.804 0.998 RESID 38 (C): N 115.962 115.962 115.572 0.390 RESID 38 (C): HA 5.137 5.137 4.806 0.331 RESID 38 (C): C 175.994 175.994 175.562 0.432 RESID 38 (C): CA 58.260 58.260 58.370 -0.111 RESID 38 (C): CB 32.806 32.806 30.412 2.394 RESID 38 (C): H 8.070 8.070 8.110 -0.040 RESID 39 (G): N 113.286 113.286 110.698 2.588 RESID 39 (G): C 169.495 169.495 173.643 -4.148 RESID 39 (G): CA 46.446 46.446 44.844 1.602 RESID 39 (G): H 8.113 8.113 8.328 -0.215 RESID 40 (E): N 122.500 122.500 120.653 1.847 RESID 40 (E): HA 4.028 4.028 4.082 -0.054 RESID 40 (E): C 171.486 171.486 175.882 -4.396 RESID 40 (E): CA 57.719 57.719 55.083 2.636 RESID 40 (E): CB 30.434 30.434 29.731 0.703 RESID 40 (E): H 8.119 8.119 8.297 -0.178 RESID 41 (R): N 120.904 120.904 126.111 -5.207 RESID 41 (R): HA 4.938 4.938 4.387 0.551 RESID 41 (R): C 173.428 173.428 174.988 -1.560 RESID 41 (R): CA 55.153 55.153 55.484 -0.331 RESID 41 (R): CB 32.810 32.810 30.275 2.535 RESID 41 (R): H 8.051 8.051 8.545 -0.494 RESID 42 (F): N 119.481 119.481 126.678 -7.197 RESID 42 (F): HA 4.688 4.688 5.059 -0.371 RESID 42 (F): CA 56.737 56.737 55.182 1.555 RESID 42 (F): CB 41.976 41.976 40.456 1.520 RESID 42 (F): H 8.856 8.856 8.447 0.409 RESID 43 (P): HA 4.789 4.789 4.450 0.339 RESID 43 (P): C 174.319 174.319 176.515 -2.196 RESID 43 (P): CA 63.666 63.666 63.693 -0.027 RESID 43 (P): CB 32.803 32.803 32.195 0.608 RESID 44 (S): N 110.500 110.500 112.248 -1.748 RESID 44 (S): HA 4.601 4.601 4.723 -0.122 RESID 44 (S): C 166.956 166.956 173.648 -6.692 RESID 44 (S): CA 55.700 55.700 56.924 -1.224 RESID 44 (S): CB 67.018 67.018 65.490 1.528 RESID 44 (S): H 7.246 7.246 7.545 -0.299 RESID 45 (L): N 122.780 122.780 123.294 -0.514 RESID 45 (L): HA 3.505 3.505 4.095 -0.590 RESID 45 (L): C 181.968 181.968 174.899 7.069 RESID 45 (L): CA 57.272 57.272 54.801 2.471 RESID 45 (L): CB 41.177 41.177 38.685 2.492 RESID 45 (L): H 8.272 8.272 8.619 -0.347 RESID 46 (L): N 121.552 121.552 120.699 0.853 RESID 46 (L): HA 4.034 4.034 4.431 -0.397 RESID 46 (L): C 180.359 180.359 177.695 2.664 RESID 46 (L): CA 58.636 58.636 56.028 2.608 RESID 46 (L): CB 42.115 42.115 43.402 -1.287 RESID 46 (L): H 8.289 8.289 7.711 0.578 RESID 47 (T): N 109.081 109.081 114.511 -5.430 RESID 47 (T): HA 3.980 3.980 4.192 -0.212 RESID 47 (T): C 179.649 179.649 176.039 3.610 RESID 47 (T): CA 65.057 65.057 64.874 0.183 RESID 47 (T): CB 69.160 69.160 69.100 0.060 RESID 47 (T): H 7.456 7.456 7.745 -0.289 RESID 48 (L): N 124.194 124.194 122.239 1.955 RESID 48 (L): HA 3.269 3.269 3.493 -0.224 RESID 48 (L): C 178.335 178.335 178.207 0.128 RESID 48 (L): CA 58.381 58.381 57.955 0.426 RESID 48 (L): CB 40.867 40.867 41.435 -0.569 RESID 48 (L): H 7.582 7.582 7.173 0.409 RESID 49 (T): N 117.072 117.072 114.464 2.608 RESID 49 (T): HA 3.645 3.645 3.809 -0.164 RESID 49 (T): C 175.471 175.471 176.722 -1.251 RESID 49 (T): CA 67.720 67.720 66.962 0.758 RESID 49 (T): CB 68.791 68.791 68.419 0.372 RESID 49 (T): H 8.558 8.558 8.092 0.466 RESID 50 (E): N 120.004 120.004 120.751 -0.747 RESID 50 (E): HA 3.929 3.929 3.915 0.014 RESID 50 (E): C 179.081 179.081 178.728 0.353 RESID 50 (E): CA 59.130 59.130 59.200 -0.070 RESID 50 (E): CB 29.684 29.684 29.487 0.197 RESID 50 (E): H 7.966 7.966 7.486 0.480 RESID 51 (H): N 117.288 117.288 119.307 -2.019 RESID 51 (H): HA 4.249 4.249 4.346 -0.097 RESID 51 (H): C 178.240 178.240 176.732 1.508 RESID 51 (H): CA 58.486 58.486 58.898 -0.412 RESID 51 (H): CB 28.064 28.064 30.180 -2.116 RESID 51 (H): H 7.377 7.377 7.557 -0.180 RESID 52 (K): N 120.729 120.729 117.018 3.711 RESID 52 (K): HA 3.678 3.678 4.142 -0.464 RESID 52 (K): C 178.361 178.361 179.287 -0.926 RESID 52 (K): CA 60.653 60.653 59.088 1.565 RESID 52 (K): CB 32.460 32.460 32.447 0.013 RESID 52 (K): H 8.572 8.572 7.896 0.676 RESID 53 (V): N 112.220 112.220 115.634 -3.414 RESID 53 (V): HA 4.099 4.099 3.943 0.156 RESID 53 (V): C 175.078 175.078 176.755 -1.677 RESID 53 (V): CA 63.440 63.440 65.049 -1.609 RESID 53 (V): CB 31.387 31.387 31.569 -0.182 RESID 53 (V): H 6.940 6.940 7.699 -0.759 RESID 54 (T): N 110.466 110.466 109.288 1.178 RESID 54 (T): HA 4.135 4.135 4.382 -0.247 RESID 54 (T): C 171.847 171.847 174.748 -2.901 RESID 54 (T): CA 63.056 63.056 61.138 1.918 RESID 54 (T): CB 69.595 69.595 68.597 0.998 RESID 54 (T): H 7.581 7.581 7.689 -0.108 N HA C CA CB H RESID 3 (S): -2.976 -0.282 -3.661 0.397 -0.395 -0.264 RESID 4 (H): -2.827 0.182 -2.791 0.106 2.895 0.041 RESID 5 (K): 3.567 0.060 -2.921 0.794 0.626 1.121 RESID 6 (C): -0.798 -0.031 0.004 2.158 4.029 0.277 RESID 7 (N): 1.290 0.247 -3.201 -0.998 0.237 0.405 RESID 8 (V): 5.358 0.057 -0.289 0.045 1.463 1.148 RESID 9 (C): 2.939 0.534 -1.313 -1.108 4.336 0.629 RESID 10 (S): 1.980 0.293 -4.871 1.257 0.474 -0.647 RESID 11 (R): 2.800 -0.636 -3.672 3.511 0.043 0.500 RESID 12 (T): -2.393 0.327 -6.128 -1.241 1.179 -0.550 RESID 13 (F): -5.443 -0.337 -1.672 1.885 4.284 0.009 RESID 14 (F): 0.027 0.152 -1.550 0.574 -0.720 0.249 RESID 15 (S): -3.969 0.083 -6.197 -0.320 0.792 -0.010 RESID 16 (E): -0.024 -0.556 2.330 -0.322 -0.396 -0.317 RESID 17 (N): 0.289 -0.357 -0.103 1.026 0.462 -0.090 RESID 18 (G): -1.352 ----- -0.717 -0.213 ----- 0.258 RESID 19 (L): -0.186 -0.992 -1.975 0.019 -0.672 -0.850 RESID 20 (R): 1.424 -0.203 3.010 1.639 0.538 0.795 RESID 21 (E): -1.136 -0.147 2.707 -0.046 -0.069 -0.134 RESID 22 (H): 1.095 -0.173 1.159 0.950 -2.284 -0.549 RESID 23 (L): 0.644 -0.401 2.274 0.937 -0.060 0.564 RESID 24 (Q): -0.204 -0.134 0.874 0.318 0.192 -0.687 RESID 25 (T): -3.316 -0.124 -1.831 0.266 0.791 0.121 RESID 26 (H): 0.369 0.051 -4.752 -1.629 -1.871 -0.414 RESID 27 (R): -2.901 0.212 -0.354 0.201 2.684 -0.452 RESID 28 (G): 1.613 ----- ----- 0.260 ----- 0.587 RESID 29 (P): ----- -0.202 -0.678 0.465 -0.479 ----- RESID 30 (A): 0.495 0.225 0.655 0.021 1.423 -0.052 RESID 31 (K): -0.585 -0.394 -2.167 -0.503 -0.975 0.124 RESID 32 (H): 0.783 -0.429 -3.016 1.698 4.195 0.173 RESID 33 (Y): -2.995 0.090 -2.656 -0.602 0.699 0.627 RESID 34 (M): -1.693 -0.060 -3.222 0.754 0.580 0.425 RESID 35 (C): -0.047 0.089 ----- 0.142 3.368 0.761 RESID 36 (P): ----- 0.210 -1.423 -0.735 0.474 ----- RESID 37 (I): 3.946 0.053 -0.857 0.082 0.087 0.998 RESID 38 (C): 0.390 0.331 0.432 -0.111 2.394 -0.040 RESID 39 (G): 2.588 ----- -4.148 1.602 ----- -0.215 RESID 40 (E): 1.847 -0.054 -4.396 2.636 0.703 -0.178 RESID 41 (R): -5.207 0.551 -1.560 -0.331 2.535 -0.494 RESID 42 (F): -7.197 -0.371 ----- 1.555 1.520 0.409 RESID 43 (P): ----- 0.339 -2.196 -0.027 0.608 ----- RESID 44 (S): -1.748 -0.122 -6.692 -1.224 1.528 -0.299 RESID 45 (L): -0.514 -0.590 7.069 2.471 2.492 -0.347 RESID 46 (L): 0.853 -0.397 2.664 2.608 -1.287 0.578 RESID 47 (T): -5.430 -0.212 3.610 0.183 0.060 -0.289 RESID 48 (L): 1.955 -0.224 0.128 0.426 -0.569 0.409 RESID 49 (T): 2.608 -0.164 -1.251 0.758 0.372 0.466 RESID 50 (E): -0.747 0.014 0.353 -0.070 0.197 0.480 RESID 51 (H): -2.019 -0.097 1.508 -0.412 -2.116 -0.180 RESID 52 (K): 3.711 -0.464 -0.926 1.565 0.013 0.676 RESID 53 (V): -3.414 0.156 -1.677 -1.609 -0.182 -0.759 RESID 54 (T): 1.178 -0.247 -2.901 1.918 0.998 -0.108 DATA CS_STAT_INFO N RMS: 2.668 ppm Count: 50 Average Difference: 0.283 +/- 2.680 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 57 Average Difference: 0.070 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 3.012 ppm Count: 50 Average Difference: 1.278 +/- 2.755 ppm DATA CS_STAT_INFO CA RMS: 1.204 ppm Count: 53 Average Difference: -0.455 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 1.748 ppm Count: 49 Average Difference: -0.759 +/- 1.591 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 50 Average Difference: -0.092 +/- 0.503 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.487 110.487 108.856 1.631 RESID 2 (G): C 169.148 169.148 171.796 -2.648 RESID 2 (G): CA 45.079 45.079 45.194 -0.115 RESID 2 (G): H 8.216 8.216 8.209 0.007 RESID 3 (S): N 114.424 114.424 116.423 -1.999 RESID 3 (S): HA 4.357 4.357 4.881 -0.524 RESID 3 (S): C 169.812 169.812 172.970 -3.158 RESID 3 (S): CA 58.382 58.382 57.956 0.426 RESID 3 (S): CB 64.088 64.088 63.927 0.161 RESID 3 (S): H 7.996 7.996 8.060 -0.064 RESID 4 (H): N 122.476 122.476 125.979 -3.503 RESID 4 (H): HA 4.608 4.608 4.805 -0.197 RESID 4 (H): C 170.682 170.682 172.836 -2.154 RESID 4 (H): CA 55.362 55.362 55.528 -0.166 RESID 4 (H): CB 30.816 30.816 33.531 -2.715 RESID 4 (H): H 8.315 8.315 8.529 -0.214 RESID 5 (K): N 125.975 125.975 123.341 2.634 RESID 5 (K): HA 4.755 4.755 4.581 0.174 RESID 5 (K): C 172.684 172.684 176.315 -3.631 RESID 5 (K): CA 55.663 55.663 55.778 -0.115 RESID 5 (K): CB 35.248 35.248 33.308 1.940 RESID 5 (K): H 8.655 8.655 7.732 0.923 RESID 6 (C): N 127.588 127.588 127.119 0.469 RESID 6 (C): HA 4.456 4.456 4.707 -0.251 RESID 6 (C): C 175.723 175.723 175.824 -0.101 RESID 6 (C): CA 60.218 60.218 57.698 2.520 RESID 6 (C): CB 29.713 29.713 26.736 2.977 RESID 6 (C): H 9.046 9.046 8.799 0.247 RESID 7 (N): N 128.450 128.450 126.731 1.719 RESID 7 (N): HA 4.608 4.608 4.373 0.235 RESID 7 (N): C 172.781 172.781 176.277 -3.496 RESID 7 (N): CA 55.018 55.018 56.000 -0.982 RESID 7 (N): CB 38.141 38.141 38.504 -0.363 RESID 7 (N): H 9.075 9.075 9.125 -0.050 RESID 8 (V): N 123.473 123.473 118.798 4.675 RESID 8 (V): HA 3.805 3.805 3.732 0.073 RESID 8 (V): C 176.694 176.694 177.077 -0.383 RESID 8 (V): CA 65.026 65.026 64.842 0.184 RESID 8 (V): CB 32.962 32.962 31.655 1.307 RESID 8 (V): H 9.223 9.223 8.227 0.996 RESID 9 (C): N 118.379 118.379 115.496 2.883 RESID 9 (C): HA 5.159 5.159 4.614 0.545 RESID 9 (C): C 173.754 173.754 175.000 -1.246 RESID 9 (C): CA 58.452 58.452 59.126 -0.674 RESID 9 (C): CB 32.344 32.344 28.219 4.125 RESID 9 (C): H 8.457 8.457 7.918 0.539 RESID 10 (S): N 114.054 114.054 111.521 2.533 RESID 10 (S): HA 4.260 4.260 4.025 0.235 RESID 10 (S): C 169.209 169.209 173.948 -4.739 RESID 10 (S): CA 61.286 61.286 60.103 1.183 RESID 10 (S): CB 62.173 62.173 61.770 0.403 RESID 10 (S): H 7.910 7.910 8.515 -0.605 RESID 11 (R): N 122.514 122.514 120.142 2.372 RESID 11 (R): HA 4.078 4.078 4.835 -0.757 RESID 11 (R): C 172.193 172.193 174.752 -2.559 RESID 11 (R): CA 57.889 57.889 54.232 3.657 RESID 11 (R): CB 31.569 31.569 32.167 -0.598 RESID 11 (R): H 8.047 8.047 7.843 0.204 RESID 12 (T): N 111.399 111.399 112.079 -0.680 RESID 12 (T): HA 4.896 4.896 4.747 0.148 RESID 12 (T): C 168.910 168.910 173.290 -4.380 RESID 12 (T): CA 60.396 60.396 60.977 -0.582 RESID 12 (T): CB 71.239 71.239 70.745 0.494 RESID 12 (T): H 7.716 7.716 8.150 -0.434 RESID 13 (F): N 118.814 118.814 122.053 -3.239 RESID 13 (F): HA 4.440 4.440 4.756 -0.316 RESID 13 (F): C 173.256 173.256 176.656 -3.400 RESID 13 (F): CA 57.579 57.579 56.677 0.902 RESID 13 (F): CB 43.109 43.109 41.384 1.725 RESID 13 (F): H 8.527 8.527 8.957 -0.430 RESID 14 (F): N 119.476 119.476 122.890 -3.414 RESID 14 (F): HA 4.800 4.800 4.309 0.491 RESID 14 (F): C 173.255 173.255 175.301 -2.046 RESID 14 (F): CA 59.206 59.206 60.470 -1.264 RESID 14 (F): CB 39.436 39.436 39.544 -0.108 RESID 14 (F): H 8.975 8.975 8.935 0.040 RESID 15 (S): N 111.316 111.316 113.185 -1.869 RESID 15 (S): HA 4.573 4.573 4.658 -0.085 RESID 15 (S): C 169.172 169.172 175.077 -5.905 RESID 15 (S): CA 55.948 55.948 56.693 -0.745 RESID 15 (S): CB 67.029 67.029 64.969 2.060 RESID 15 (S): H 7.813 7.813 8.066 -0.253 RESID 16 (E): N 123.055 123.055 125.974 -2.919 RESID 16 (E): HA 3.420 3.420 4.001 -0.581 RESID 16 (E): C 179.932 179.932 177.051 2.881 RESID 16 (E): CA 59.294 59.294 59.948 -0.654 RESID 16 (E): CB 29.038 29.038 29.184 -0.146 RESID 16 (E): H 8.755 8.755 8.978 -0.223 RESID 17 (N): N 117.537 117.537 119.303 -1.766 RESID 17 (N): HA 4.285 4.285 4.571 -0.286 RESID 17 (N): C 177.403 177.403 177.826 -0.423 RESID 17 (N): CA 56.444 56.444 55.674 0.770 RESID 17 (N): CB 37.954 37.954 37.537 0.417 RESID 17 (N): H 8.548 8.548 8.430 0.118 RESID 18 (G): N 108.587 108.587 109.181 -0.594 RESID 18 (G): C 175.491 175.491 175.916 -0.425 RESID 18 (G): CA 46.689 46.689 46.388 0.301 RESID 18 (G): H 8.038 8.038 8.244 -0.206 RESID 19 (L): N 123.120 123.120 123.126 -0.006 RESID 19 (L): HA 3.217 3.217 4.007 -0.790 RESID 19 (L): C 176.975 176.975 178.545 -1.570 RESID 19 (L): CA 57.774 57.774 57.429 0.345 RESID 19 (L): CB 40.895 40.895 41.712 -0.817 RESID 19 (L): H 7.240 7.240 7.797 -0.557 RESID 20 (R): N 119.506 119.506 118.160 1.346 RESID 20 (R): HA 3.784 3.784 3.914 -0.130 RESID 20 (R): C 181.705 181.705 178.503 3.202 RESID 20 (R): CA 60.383 60.383 59.814 0.569 RESID 20 (R): CB 29.927 29.927 29.890 0.037 RESID 20 (R): H 8.426 8.426 8.169 0.257 RESID 21 (E): N 117.954 117.954 118.717 -0.763 RESID 21 (E): HA 3.940 3.940 3.997 -0.057 RESID 21 (E): C 180.973 180.973 179.149 1.824 RESID 21 (E): CA 59.155 59.155 59.127 0.028 RESID 21 (E): CB 29.622 29.622 29.581 0.041 RESID 21 (E): H 7.961 7.961 7.963 -0.002 RESID 22 (H): N 119.084 119.084 119.301 -0.217 RESID 22 (H): HA 4.236 4.236 4.159 0.077 RESID 22 (H): C 179.182 179.182 177.087 2.095 RESID 22 (H): CA 58.860 58.860 58.812 0.048 RESID 22 (H): CB 28.259 28.259 29.454 -1.195 RESID 22 (H): H 7.434 7.434 7.687 -0.253 RESID 23 (L): N 122.153 122.153 119.632 2.521 RESID 23 (L): HA 3.765 3.765 4.205 -0.440 RESID 23 (L): C 181.265 181.265 178.703 2.562 RESID 23 (L): CA 58.587 58.587 57.502 1.085 RESID 23 (L): CB 41.840 41.840 41.703 0.137 RESID 23 (L): H 8.835 8.835 8.011 0.824 RESID 24 (Q): N 115.740 115.740 117.063 -1.323 RESID 24 (Q): HA 4.008 4.008 4.004 0.004 RESID 24 (Q): C 178.454 178.454 178.078 0.376 RESID 24 (Q): CA 57.970 57.970 58.619 -0.649 RESID 24 (Q): CB 28.431 28.431 28.370 0.061 RESID 24 (Q): H 7.142 7.142 7.795 -0.653 RESID 25 (T): N 109.376 109.376 111.902 -2.526 RESID 25 (T): HA 4.129 4.129 4.044 0.085 RESID 25 (T): C 173.471 173.471 175.315 -1.844 RESID 25 (T): CA 63.754 63.754 64.441 -0.687 RESID 25 (T): CB 69.467 69.467 68.433 1.034 RESID 25 (T): H 7.801 7.801 7.532 0.269 RESID 26 (H): N 118.158 118.158 118.093 0.065 RESID 26 (H): HA 4.891 4.891 4.795 0.096 RESID 26 (H): C 171.847 171.847 175.630 -3.783 RESID 26 (H): CA 55.083 55.083 56.272 -1.189 RESID 26 (H): CB 28.686 28.686 29.849 -1.163 RESID 26 (H): H 7.095 7.095 7.553 -0.458 RESID 27 (R): N 120.083 120.083 120.122 -0.039 RESID 27 (R): HA 4.400 4.400 4.237 0.163 RESID 27 (R): C 175.194 175.194 176.622 -1.428 RESID 27 (R): CA 56.387 56.387 57.274 -0.887 RESID 27 (R): CB 31.260 31.260 30.982 0.278 RESID 27 (R): H 7.630 7.630 7.774 -0.144 RESID 28 (G): N 109.773 109.773 107.237 2.536 RESID 28 (G): CA 44.632 44.632 44.398 0.234 RESID 28 (G): H 8.217 8.217 7.741 0.476 RESID 29 (P): HA 4.387 4.387 4.511 -0.124 RESID 29 (P): C 176.069 176.069 175.560 0.509 RESID 29 (P): CA 63.030 63.030 62.966 0.064 RESID 29 (P): CB 32.227 32.227 32.391 -0.164 RESID 30 (A): N 124.277 124.277 122.834 1.443 RESID 30 (A): HA 4.191 4.191 4.665 -0.474 RESID 30 (A): C 177.466 177.466 177.242 0.224 RESID 30 (A): CA 52.423 52.423 52.273 0.150 RESID 30 (A): CB 19.185 19.185 19.437 -0.252 RESID 30 (A): H 8.312 8.312 8.276 0.036 RESID 31 (K): N 120.503 120.503 121.521 -1.018 RESID 31 (K): HA 4.153 4.153 4.113 0.040 RESID 31 (K): C 173.444 173.444 175.696 -2.252 RESID 31 (K): CA 55.970 55.970 56.117 -0.147 RESID 31 (K): CB 33.189 33.189 31.963 1.226 RESID 31 (K): H 8.160 8.160 8.683 -0.523 RESID 32 (H): N 118.745 118.745 114.042 4.703 RESID 32 (H): HA 4.642 4.642 4.338 0.304 RESID 32 (H): C 171.199 171.199 174.038 -2.839 RESID 32 (H): CA 55.641 55.641 56.391 -0.750 RESID 32 (H): CB 32.293 32.293 26.188 6.105 RESID 32 (H): H 7.888 7.888 7.813 0.075 RESID 33 (Y): N 120.158 120.158 122.678 -2.520 RESID 33 (Y): HA 4.544 4.544 4.565 -0.021 RESID 33 (Y): C 172.174 172.174 174.788 -2.614 RESID 33 (Y): CA 57.776 57.776 58.388 -0.612 RESID 33 (Y): CB 39.394 39.394 40.281 -0.887 RESID 33 (Y): H 8.672 8.672 7.997 0.675 RESID 34 (M): N 123.629 123.629 126.235 -2.606 RESID 34 (M): HA 5.113 5.113 4.803 0.310 RESID 34 (M): C 172.661 172.661 175.018 -2.357 RESID 34 (M): CA 54.285 54.285 54.593 -0.308 RESID 34 (M): CB 35.606 35.606 34.923 0.683 RESID 34 (M): H 8.770 8.770 7.788 0.982 RESID 35 (C): N 128.648 128.648 127.857 0.791 RESID 35 (C): HA 4.814 4.814 4.961 -0.147 RESID 35 (C): CA 57.229 57.229 57.060 0.169 RESID 35 (C): CB 30.413 30.413 27.870 2.542 RESID 35 (C): H 9.412 9.412 8.571 0.841 RESID 36 (P): HA 4.527 4.527 4.320 0.207 RESID 36 (P): C 175.359 175.359 176.999 -1.640 RESID 36 (P): CA 64.130 64.130 65.473 -1.343 RESID 36 (P): CB 32.327 32.327 31.925 0.402 RESID 37 (I): N 121.680 121.680 117.367 4.313 RESID 37 (I): HA 3.906 3.906 4.003 -0.097 RESID 37 (I): C 176.316 176.316 177.218 -0.902 RESID 37 (I): CA 63.160 63.160 62.768 0.392 RESID 37 (I): CB 38.333 38.333 38.524 -0.191 RESID 37 (I): H 8.802 8.802 8.242 0.560 RESID 38 (C): N 115.962 115.962 114.821 1.141 RESID 38 (C): HA 5.137 5.137 5.020 0.117 RESID 38 (C): C 175.994 175.994 175.895 0.099 RESID 38 (C): CA 58.260 58.260 57.174 1.086 RESID 38 (C): CB 32.806 32.806 29.448 3.358 RESID 38 (C): H 8.070 8.070 8.069 0.001 RESID 39 (G): N 113.286 113.286 110.952 2.334 RESID 39 (G): C 169.495 169.495 174.958 -5.463 RESID 39 (G): CA 46.446 46.446 46.191 0.255 RESID 39 (G): H 8.113 8.113 8.035 0.078 RESID 40 (E): N 122.500 122.500 120.008 2.492 RESID 40 (E): HA 4.028 4.028 4.184 -0.156 RESID 40 (E): C 171.486 171.486 176.521 -5.035 RESID 40 (E): CA 57.719 57.719 56.860 0.859 RESID 40 (E): CB 30.434 30.434 29.965 0.469 RESID 40 (E): H 8.119 8.119 8.025 0.094 RESID 41 (R): N 120.904 120.904 121.769 -0.865 RESID 41 (R): HA 4.938 4.938 4.774 0.164 RESID 41 (R): C 173.428 173.428 175.386 -1.958 RESID 41 (R): CA 55.153 55.153 55.615 -0.462 RESID 41 (R): CB 32.810 32.810 31.180 1.630 RESID 41 (R): H 8.051 8.051 8.344 -0.293 RESID 42 (F): N 119.481 119.481 124.815 -5.334 RESID 42 (F): HA 4.688 4.688 5.025 -0.337 RESID 42 (F): CA 56.737 56.737 55.024 1.713 RESID 42 (F): CB 41.976 41.976 41.902 0.074 RESID 42 (F): H 8.856 8.856 8.573 0.283 RESID 43 (P): HA 4.789 4.789 4.391 0.398 RESID 43 (P): C 174.319 174.319 176.479 -2.160 RESID 43 (P): CA 63.666 63.666 64.297 -0.631 RESID 43 (P): CB 32.803 32.803 32.216 0.587 RESID 44 (S): N 110.500 110.500 111.940 -1.440 RESID 44 (S): HA 4.601 4.601 4.705 -0.104 RESID 44 (S): C 166.956 166.956 172.976 -6.020 RESID 44 (S): CA 55.700 55.700 56.818 -1.118 RESID 44 (S): CB 67.018 67.018 65.905 1.113 RESID 44 (S): H 7.246 7.246 7.891 -0.645 RESID 45 (L): N 122.780 122.780 122.377 0.403 RESID 45 (L): HA 3.505 3.505 4.289 -0.784 RESID 45 (L): C 181.968 181.968 175.182 6.786 RESID 45 (L): CA 57.272 57.272 54.602 2.670 RESID 45 (L): CB 41.177 41.177 40.598 0.579 RESID 45 (L): H 8.272 8.272 8.814 -0.542 RESID 46 (L): N 121.552 121.552 118.840 2.712 RESID 46 (L): HA 4.034 4.034 4.521 -0.487 RESID 46 (L): C 180.359 180.359 178.124 2.235 RESID 46 (L): CA 58.636 58.636 56.735 1.901 RESID 46 (L): CB 42.115 42.115 42.904 -0.789 RESID 46 (L): H 8.289 8.289 7.694 0.595 RESID 47 (T): N 109.081 109.081 114.747 -5.666 RESID 47 (T): HA 3.980 3.980 4.303 -0.323 RESID 47 (T): C 179.649 179.649 176.654 2.995 RESID 47 (T): CA 65.057 65.057 65.496 -0.438 RESID 47 (T): CB 69.160 69.160 69.155 0.005 RESID 47 (T): H 7.456 7.456 7.802 -0.346 RESID 48 (L): N 124.194 124.194 122.458 1.736 RESID 48 (L): HA 3.269 3.269 3.818 -0.549 RESID 48 (L): C 178.335 178.335 178.380 -0.045 RESID 48 (L): CA 58.381 58.381 57.680 0.701 RESID 48 (L): CB 40.867 40.867 41.587 -0.720 RESID 48 (L): H 7.582 7.582 7.798 -0.216 RESID 49 (T): N 117.072 117.072 114.607 2.465 RESID 49 (T): HA 3.645 3.645 3.801 -0.156 RESID 49 (T): C 175.471 175.471 176.413 -0.942 RESID 49 (T): CA 67.720 67.720 67.323 0.397 RESID 49 (T): CB 68.791 68.791 68.629 0.162 RESID 49 (T): H 8.558 8.558 7.984 0.574 RESID 50 (E): N 120.004 120.004 120.832 -0.828 RESID 50 (E): HA 3.929 3.929 3.878 0.051 RESID 50 (E): C 179.081 179.081 178.545 0.536 RESID 50 (E): CA 59.130 59.130 59.130 -0.000 RESID 50 (E): CB 29.684 29.684 29.169 0.515 RESID 50 (E): H 7.966 7.966 8.069 -0.103 RESID 51 (H): N 117.288 117.288 120.769 -3.481 RESID 51 (H): HA 4.249 4.249 4.130 0.119 RESID 51 (H): C 178.240 178.240 176.646 1.594 RESID 51 (H): CA 58.486 58.486 59.109 -0.623 RESID 51 (H): CB 28.064 28.064 29.527 -1.463 RESID 51 (H): H 7.377 7.377 7.415 -0.038 RESID 52 (K): N 120.729 120.729 118.067 2.662 RESID 52 (K): HA 3.678 3.678 4.104 -0.426 RESID 52 (K): C 178.361 178.361 179.028 -0.667 RESID 52 (K): CA 60.653 60.653 58.823 1.830 RESID 52 (K): CB 32.460 32.460 32.547 -0.087 RESID 52 (K): H 8.572 8.572 7.775 0.797 RESID 53 (V): N 112.220 112.220 114.198 -1.978 RESID 53 (V): HA 4.099 4.099 4.008 0.091 RESID 53 (V): C 175.078 175.078 177.644 -2.566 RESID 53 (V): CA 63.440 63.440 64.808 -1.368 RESID 53 (V): CB 31.387 31.387 31.417 -0.030 RESID 53 (V): H 6.940 6.940 7.640 -0.700 RESID 54 (T): N 110.466 110.466 111.916 -1.450 RESID 54 (T): HA 4.135 4.135 4.309 -0.174 RESID 54 (T): C 171.847 171.847 174.690 -2.843 RESID 54 (T): CA 63.056 63.056 60.744 2.312 RESID 54 (T): CB 69.595 69.595 68.144 1.451 RESID 54 (T): H 7.581 7.581 7.482 0.099 N HA C CA CB H RESID 3 (S): -1.999 -0.524 -3.158 0.426 0.161 -0.064 RESID 4 (H): -3.503 -0.197 -2.154 -0.166 -2.715 -0.214 RESID 5 (K): 2.634 0.174 -3.631 -0.115 1.940 0.923 RESID 6 (C): 0.469 -0.251 -0.101 2.520 2.977 0.247 RESID 7 (N): 1.719 0.235 -3.496 -0.982 -0.363 -0.050 RESID 8 (V): 4.675 0.073 -0.383 0.184 1.307 0.996 RESID 9 (C): 2.883 0.545 -1.246 -0.674 4.125 0.539 RESID 10 (S): 2.533 0.235 -4.739 1.183 0.403 -0.605 RESID 11 (R): 2.372 -0.757 -2.559 3.657 -0.598 0.204 RESID 12 (T): -0.680 0.148 -4.380 -0.582 0.494 -0.434 RESID 13 (F): -3.239 -0.316 -3.400 0.902 1.725 -0.430 RESID 14 (F): -3.414 0.491 -2.046 -1.264 -0.108 0.040 RESID 15 (S): -1.869 -0.085 -5.905 -0.745 2.060 -0.253 RESID 16 (E): -2.919 -0.581 2.881 -0.654 -0.146 -0.223 RESID 17 (N): -1.766 -0.286 -0.423 0.770 0.417 0.118 RESID 18 (G): -0.594 ----- -0.425 0.301 ----- -0.206 RESID 19 (L): -0.006 -0.790 -1.570 0.345 -0.817 -0.557 RESID 20 (R): 1.346 -0.130 3.202 0.569 0.037 0.257 RESID 21 (E): -0.763 -0.057 1.824 0.028 0.041 -0.002 RESID 22 (H): -0.217 0.077 2.095 0.048 -1.195 -0.253 RESID 23 (L): 2.521 -0.440 2.562 1.085 0.137 0.824 RESID 24 (Q): -1.323 0.004 0.376 -0.649 0.061 -0.653 RESID 25 (T): -2.526 0.085 -1.844 -0.687 1.034 0.269 RESID 26 (H): 0.065 0.096 -3.783 -1.189 -1.163 -0.458 RESID 27 (R): -0.039 0.163 -1.428 -0.887 0.278 -0.144 RESID 28 (G): 2.536 ----- ----- 0.234 ----- 0.476 RESID 29 (P): ----- -0.124 0.509 0.064 -0.164 ----- RESID 30 (A): 1.443 -0.474 0.224 0.150 -0.252 0.036 RESID 31 (K): -1.018 0.040 -2.252 -0.147 1.226 -0.523 RESID 32 (H): 4.703 0.304 -2.839 -0.750 6.105 0.075 RESID 33 (Y): -2.520 -0.021 -2.614 -0.612 -0.887 0.675 RESID 34 (M): -2.606 0.310 -2.357 -0.308 0.683 0.982 RESID 35 (C): 0.791 -0.147 ----- 0.169 2.542 0.841 RESID 36 (P): ----- 0.207 -1.640 -1.343 0.402 ----- RESID 37 (I): 4.313 -0.097 -0.902 0.392 -0.191 0.560 RESID 38 (C): 1.141 0.117 0.099 1.086 3.358 0.001 RESID 39 (G): 2.334 ----- -5.463 0.255 ----- 0.078 RESID 40 (E): 2.492 -0.156 -5.035 0.859 0.469 0.094 RESID 41 (R): -0.865 0.164 -1.958 -0.462 1.630 -0.293 RESID 42 (F): -5.334 -0.337 ----- 1.713 0.074 0.283 RESID 43 (P): ----- 0.398 -2.160 -0.631 0.587 ----- RESID 44 (S): -1.440 -0.104 -6.020 -1.118 1.113 -0.645 RESID 45 (L): 0.403 -0.784 6.786 2.670 0.579 -0.542 RESID 46 (L): 2.712 -0.487 2.235 1.901 -0.789 0.595 RESID 47 (T): -5.666 -0.323 2.995 -0.438 0.005 -0.346 RESID 48 (L): 1.736 -0.549 -0.045 0.701 -0.720 -0.216 RESID 49 (T): 2.465 -0.156 -0.942 0.397 0.162 0.574 RESID 50 (E): -0.828 0.051 0.536 -0.000 0.515 -0.103 RESID 51 (H): -3.481 0.119 1.594 -0.623 -1.463 -0.038 RESID 52 (K): 2.662 -0.426 -0.667 1.830 -0.087 0.797 RESID 53 (V): -1.978 0.091 -2.566 -1.368 -0.030 -0.700 RESID 54 (T): -1.450 -0.174 -2.843 2.312 1.451 0.099 DATA CS_STAT_INFO N RMS: 2.487 ppm Count: 50 Average Difference: -0.011 +/- 2.512 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 57 Average Difference: 0.078 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 2.868 ppm Count: 50 Average Difference: 1.234 +/- 2.615 ppm DATA CS_STAT_INFO CA RMS: 1.102 ppm Count: 53 Average Difference: -0.193 +/- 1.095 ppm DATA CS_STAT_INFO CB RMS: 1.566 ppm Count: 49 Average Difference: -0.539 +/- 1.486 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 50 Average Difference: -0.053 +/- 0.468 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.487 110.487 110.675 -0.188 RESID 2 (G): C 169.148 169.148 172.772 -3.624 RESID 2 (G): CA 45.079 45.079 44.979 0.100 RESID 2 (G): H 8.216 8.216 8.646 -0.430 RESID 3 (S): N 114.424 114.424 116.166 -1.742 RESID 3 (S): HA 4.357 4.357 5.036 -0.679 RESID 3 (S): C 169.812 169.812 173.566 -3.754 RESID 3 (S): CA 58.382 58.382 58.044 0.339 RESID 3 (S): CB 64.088 64.088 65.204 -1.116 RESID 3 (S): H 7.996 7.996 8.428 -0.432 RESID 4 (H): N 122.476 122.476 123.492 -1.016 RESID 4 (H): HA 4.608 4.608 4.931 -0.323 RESID 4 (H): C 170.682 170.682 173.832 -3.150 RESID 4 (H): CA 55.362 55.362 55.886 -0.524 RESID 4 (H): CB 30.816 30.816 32.962 -2.146 RESID 4 (H): H 8.315 8.315 8.767 -0.452 RESID 5 (K): N 125.975 125.975 122.521 3.454 RESID 5 (K): HA 4.755 4.755 4.583 0.172 RESID 5 (K): C 172.684 172.684 176.399 -3.715 RESID 5 (K): CA 55.663 55.663 55.586 0.077 RESID 5 (K): CB 35.248 35.248 33.637 1.611 RESID 5 (K): H 8.655 8.655 8.497 0.158 RESID 6 (C): N 127.588 127.588 128.630 -1.042 RESID 6 (C): HA 4.456 4.456 4.534 -0.078 RESID 6 (C): C 175.723 175.723 175.643 0.080 RESID 6 (C): CA 60.218 60.218 59.276 0.942 RESID 6 (C): CB 29.713 29.713 26.103 3.610 RESID 6 (C): H 9.046 9.046 8.814 0.232 RESID 7 (N): N 128.450 128.450 126.147 2.303 RESID 7 (N): HA 4.608 4.608 4.418 0.190 RESID 7 (N): C 172.781 172.781 176.366 -3.585 RESID 7 (N): CA 55.018 55.018 55.712 -0.694 RESID 7 (N): CB 38.141 38.141 38.549 -0.408 RESID 7 (N): H 9.075 9.075 8.473 0.602 RESID 8 (V): N 123.473 123.473 118.512 4.961 RESID 8 (V): HA 3.805 3.805 3.761 0.044 RESID 8 (V): C 176.694 176.694 176.607 0.087 RESID 8 (V): CA 65.026 65.026 64.531 0.494 RESID 8 (V): CB 32.962 32.962 31.366 1.597 RESID 8 (V): H 9.223 9.223 8.004 1.219 RESID 9 (C): N 118.379 118.379 116.646 1.733 RESID 9 (C): HA 5.159 5.159 4.642 0.517 RESID 9 (C): C 173.754 173.754 175.654 -1.900 RESID 9 (C): CA 58.452 58.452 59.533 -1.081 RESID 9 (C): CB 32.344 32.344 28.445 3.899 RESID 9 (C): H 8.457 8.457 8.018 0.439 RESID 10 (S): N 114.054 114.054 112.759 1.295 RESID 10 (S): HA 4.260 4.260 4.485 -0.225 RESID 10 (S): C 169.209 169.209 173.790 -4.581 RESID 10 (S): CA 61.286 61.286 58.867 2.419 RESID 10 (S): CB 62.173 62.173 63.496 -1.323 RESID 10 (S): H 7.910 7.910 8.361 -0.451 RESID 11 (R): N 122.514 122.514 122.123 0.391 RESID 11 (R): HA 4.078 4.078 4.503 -0.425 RESID 11 (R): C 172.193 172.193 174.978 -2.785 RESID 11 (R): CA 57.889 57.889 55.531 2.358 RESID 11 (R): CB 31.569 31.569 31.412 0.157 RESID 11 (R): H 8.047 8.047 8.127 -0.080 RESID 12 (T): N 111.399 111.399 113.007 -1.608 RESID 12 (T): HA 4.896 4.896 5.114 -0.218 RESID 12 (T): C 168.910 168.910 173.127 -4.217 RESID 12 (T): CA 60.396 60.396 59.927 0.469 RESID 12 (T): CB 71.239 71.239 70.499 0.741 RESID 12 (T): H 7.716 7.716 7.903 -0.187 RESID 13 (F): N 118.814 118.814 124.235 -5.421 RESID 13 (F): HA 4.440 4.440 4.668 -0.228 RESID 13 (F): C 173.256 173.256 175.631 -2.375 RESID 13 (F): CA 57.579 57.579 56.356 1.223 RESID 13 (F): CB 43.109 43.109 41.715 1.394 RESID 13 (F): H 8.527 8.527 8.210 0.317 RESID 14 (F): N 119.476 119.476 121.549 -2.073 RESID 14 (F): HA 4.800 4.800 4.164 0.636 RESID 14 (F): C 173.255 173.255 176.181 -2.926 RESID 14 (F): CA 59.206 59.206 60.889 -1.683 RESID 14 (F): CB 39.436 39.436 38.901 0.535 RESID 14 (F): H 8.975 8.975 8.406 0.569 RESID 15 (S): N 111.316 111.316 112.813 -1.497 RESID 15 (S): HA 4.573 4.573 5.054 -0.481 RESID 15 (S): C 169.172 169.172 175.452 -6.280 RESID 15 (S): CA 55.948 55.948 56.304 -0.356 RESID 15 (S): CB 67.029 67.029 65.616 1.413 RESID 15 (S): H 7.813 7.813 8.378 -0.565 RESID 16 (E): N 123.055 123.055 124.275 -1.220 RESID 16 (E): HA 3.420 3.420 3.944 -0.524 RESID 16 (E): C 179.932 179.932 177.953 1.979 RESID 16 (E): CA 59.294 59.294 60.402 -1.108 RESID 16 (E): CB 29.038 29.038 29.691 -0.653 RESID 16 (E): H 8.755 8.755 8.432 0.323 RESID 17 (N): N 117.537 117.537 117.177 0.360 RESID 17 (N): HA 4.285 4.285 4.439 -0.154 RESID 17 (N): C 177.403 177.403 177.689 -0.286 RESID 17 (N): CA 56.444 56.444 55.967 0.477 RESID 17 (N): CB 37.954 37.954 37.256 0.698 RESID 17 (N): H 8.548 8.548 8.701 -0.153 RESID 18 (G): N 108.587 108.587 108.067 0.520 RESID 18 (G): C 175.491 175.491 175.651 -0.160 RESID 18 (G): CA 46.689 46.689 45.798 0.890 RESID 18 (G): H 8.038 8.038 7.298 0.740 RESID 19 (L): N 123.120 123.120 123.387 -0.267 RESID 19 (L): HA 3.217 3.217 4.136 -0.919 RESID 19 (L): C 176.975 176.975 178.766 -1.791 RESID 19 (L): CA 57.774 57.774 57.496 0.278 RESID 19 (L): CB 40.895 40.895 41.572 -0.677 RESID 19 (L): H 7.240 7.240 7.741 -0.501 RESID 20 (R): N 119.506 119.506 118.322 1.184 RESID 20 (R): HA 3.784 3.784 3.838 -0.054 RESID 20 (R): C 181.705 181.705 178.382 3.323 RESID 20 (R): CA 60.383 60.383 60.136 0.247 RESID 20 (R): CB 29.927 29.927 29.749 0.178 RESID 20 (R): H 8.426 8.426 8.072 0.354 RESID 21 (E): N 117.954 117.954 118.335 -0.381 RESID 21 (E): HA 3.940 3.940 3.996 -0.056 RESID 21 (E): C 180.973 180.973 177.912 3.061 RESID 21 (E): CA 59.155 59.155 58.919 0.236 RESID 21 (E): CB 29.622 29.622 29.581 0.041 RESID 21 (E): H 7.961 7.961 7.746 0.215 RESID 22 (H): N 119.084 119.084 117.371 1.713 RESID 22 (H): HA 4.236 4.236 4.364 -0.128 RESID 22 (H): C 179.182 179.182 176.963 2.219 RESID 22 (H): CA 58.860 58.860 58.569 0.291 RESID 22 (H): CB 28.259 28.259 30.265 -2.006 RESID 22 (H): H 7.434 7.434 7.782 -0.348 RESID 23 (L): N 122.153 122.153 120.715 1.438 RESID 23 (L): HA 3.765 3.765 4.145 -0.380 RESID 23 (L): C 181.265 181.265 179.175 2.090 RESID 23 (L): CA 58.587 58.587 57.648 0.939 RESID 23 (L): CB 41.840 41.840 41.784 0.056 RESID 23 (L): H 8.835 8.835 8.292 0.543 RESID 24 (Q): N 115.740 115.740 116.421 -0.681 RESID 24 (Q): HA 4.008 4.008 3.968 0.040 RESID 24 (Q): C 178.454 178.454 177.586 0.868 RESID 24 (Q): CA 57.970 57.970 58.559 -0.589 RESID 24 (Q): CB 28.431 28.431 28.314 0.117 RESID 24 (Q): H 7.142 7.142 7.809 -0.667 RESID 25 (T): N 109.376 109.376 108.118 1.258 RESID 25 (T): HA 4.129 4.129 4.152 -0.023 RESID 25 (T): C 173.471 173.471 175.964 -2.493 RESID 25 (T): CA 63.754 63.754 64.028 -0.274 RESID 25 (T): CB 69.467 69.467 68.999 0.468 RESID 25 (T): H 7.801 7.801 7.146 0.655 RESID 26 (H): N 118.158 118.158 120.614 -2.456 RESID 26 (H): HA 4.891 4.891 4.499 0.392 RESID 26 (H): C 171.847 171.847 176.367 -4.520 RESID 26 (H): CA 55.083 55.083 58.584 -3.501 RESID 26 (H): CB 28.686 28.686 29.790 -1.104 RESID 26 (H): H 7.095 7.095 7.464 -0.369 RESID 27 (R): N 120.083 120.083 119.209 0.874 RESID 27 (R): HA 4.400 4.400 4.295 0.105 RESID 27 (R): C 175.194 175.194 176.144 -0.950 RESID 27 (R): CA 56.387 56.387 55.458 0.929 RESID 27 (R): CB 31.260 31.260 29.550 1.710 RESID 27 (R): H 7.630 7.630 7.788 -0.158 RESID 28 (G): N 109.773 109.773 108.721 1.052 RESID 28 (G): CA 44.632 44.632 44.308 0.324 RESID 28 (G): H 8.217 8.217 7.430 0.787 RESID 29 (P): HA 4.387 4.387 4.366 0.021 RESID 29 (P): C 176.069 176.069 176.372 -0.303 RESID 29 (P): CA 63.030 63.030 62.740 0.290 RESID 29 (P): CB 32.227 32.227 31.931 0.296 RESID 30 (A): N 124.277 124.277 128.075 -3.798 RESID 30 (A): HA 4.191 4.191 3.588 0.603 RESID 30 (A): C 177.466 177.466 176.984 0.482 RESID 30 (A): CA 52.423 52.423 52.528 -0.105 RESID 30 (A): CB 19.185 19.185 17.448 1.737 RESID 30 (A): H 8.312 8.312 8.606 -0.294 RESID 31 (K): N 120.503 120.503 119.100 1.403 RESID 31 (K): HA 4.153 4.153 4.262 -0.109 RESID 31 (K): C 173.444 173.444 174.471 -1.027 RESID 31 (K): CA 55.970 55.970 55.626 0.344 RESID 31 (K): CB 33.189 33.189 34.033 -0.844 RESID 31 (K): H 8.160 8.160 8.106 0.054 RESID 32 (H): N 118.745 118.745 115.725 3.020 RESID 32 (H): HA 4.642 4.642 5.147 -0.505 RESID 32 (H): C 171.199 171.199 174.568 -3.369 RESID 32 (H): CA 55.641 55.641 53.498 2.143 RESID 32 (H): CB 32.293 32.293 30.913 1.380 RESID 32 (H): H 7.888 7.888 7.030 0.858 RESID 33 (Y): N 120.158 120.158 119.363 0.795 RESID 33 (Y): HA 4.544 4.544 4.821 -0.277 RESID 33 (Y): C 172.174 172.174 174.706 -2.532 RESID 33 (Y): CA 57.776 57.776 56.960 0.816 RESID 33 (Y): CB 39.394 39.394 41.376 -1.982 RESID 33 (Y): H 8.672 8.672 9.010 -0.338 RESID 34 (M): N 123.629 123.629 123.550 0.079 RESID 34 (M): HA 5.113 5.113 5.339 -0.226 RESID 34 (M): C 172.661 172.661 175.596 -2.935 RESID 34 (M): CA 54.285 54.285 53.865 0.420 RESID 34 (M): CB 35.606 35.606 35.894 -0.288 RESID 34 (M): H 8.770 8.770 8.417 0.353 RESID 35 (C): N 128.648 128.648 127.196 1.452 RESID 35 (C): HA 4.814 4.814 4.811 0.003 RESID 35 (C): CA 57.229 57.229 57.810 -0.581 RESID 35 (C): CB 30.413 30.413 27.796 2.617 RESID 35 (C): H 9.412 9.412 8.654 0.758 RESID 36 (P): HA 4.527 4.527 4.330 0.197 RESID 36 (P): C 175.359 175.359 177.117 -1.758 RESID 36 (P): CA 64.130 64.130 64.947 -0.817 RESID 36 (P): CB 32.327 32.327 32.055 0.272 RESID 37 (I): N 121.680 121.680 117.920 3.760 RESID 37 (I): HA 3.906 3.906 3.934 -0.028 RESID 37 (I): C 176.316 176.316 177.418 -1.102 RESID 37 (I): CA 63.160 63.160 62.973 0.187 RESID 37 (I): CB 38.333 38.333 38.423 -0.090 RESID 37 (I): H 8.802 8.802 7.790 1.012 RESID 38 (C): N 115.962 115.962 113.610 2.352 RESID 38 (C): HA 5.137 5.137 4.901 0.236 RESID 38 (C): C 175.994 175.994 175.470 0.524 RESID 38 (C): CA 58.260 58.260 56.646 1.614 RESID 38 (C): CB 32.806 32.806 28.285 4.521 RESID 38 (C): H 8.070 8.070 8.171 -0.101 RESID 39 (G): N 113.286 113.286 110.876 2.410 RESID 39 (G): C 169.495 169.495 174.815 -5.320 RESID 39 (G): CA 46.446 46.446 46.218 0.228 RESID 39 (G): H 8.113 8.113 7.962 0.151 RESID 40 (E): N 122.500 122.500 118.804 3.696 RESID 40 (E): HA 4.028 4.028 4.045 -0.017 RESID 40 (E): C 171.486 171.486 176.406 -4.920 RESID 40 (E): CA 57.719 57.719 57.188 0.531 RESID 40 (E): CB 30.434 30.434 29.780 0.654 RESID 40 (E): H 8.119 8.119 8.337 -0.218 RESID 41 (R): N 120.904 120.904 121.632 -0.728 RESID 41 (R): HA 4.938 4.938 4.310 0.628 RESID 41 (R): C 173.428 173.428 175.214 -1.786 RESID 41 (R): CA 55.153 55.153 55.828 -0.675 RESID 41 (R): CB 32.810 32.810 30.875 1.935 RESID 41 (R): H 8.051 8.051 8.161 -0.110 RESID 42 (F): N 119.481 119.481 123.815 -4.334 RESID 42 (F): HA 4.688 4.688 5.004 -0.316 RESID 42 (F): CA 56.737 56.737 54.955 1.782 RESID 42 (F): CB 41.976 41.976 42.192 -0.216 RESID 42 (F): H 8.856 8.856 8.498 0.358 RESID 43 (P): HA 4.789 4.789 4.545 0.244 RESID 43 (P): C 174.319 174.319 176.650 -2.331 RESID 43 (P): CA 63.666 63.666 63.842 -0.176 RESID 43 (P): CB 32.803 32.803 32.173 0.630 RESID 44 (S): N 110.500 110.500 112.884 -2.384 RESID 44 (S): HA 4.601 4.601 4.962 -0.361 RESID 44 (S): C 166.956 166.956 173.344 -6.388 RESID 44 (S): CA 55.700 55.700 57.027 -1.327 RESID 44 (S): CB 67.018 67.018 65.412 1.606 RESID 44 (S): H 7.246 7.246 7.755 -0.509 RESID 45 (L): N 122.780 122.780 123.353 -0.573 RESID 45 (L): HA 3.505 3.505 4.200 -0.695 RESID 45 (L): C 181.968 181.968 175.137 6.831 RESID 45 (L): CA 57.272 57.272 54.395 2.877 RESID 45 (L): CB 41.177 41.177 39.876 1.301 RESID 45 (L): H 8.272 8.272 8.536 -0.264 RESID 46 (L): N 121.552 121.552 117.145 4.407 RESID 46 (L): HA 4.034 4.034 4.473 -0.439 RESID 46 (L): C 180.359 180.359 178.027 2.332 RESID 46 (L): CA 58.636 58.636 56.157 2.478 RESID 46 (L): CB 42.115 42.115 43.874 -1.759 RESID 46 (L): H 8.289 8.289 7.521 0.768 RESID 47 (T): N 109.081 109.081 115.513 -6.432 RESID 47 (T): HA 3.980 3.980 3.872 0.108 RESID 47 (T): C 179.649 179.649 176.227 3.422 RESID 47 (T): CA 65.057 65.057 65.927 -0.870 RESID 47 (T): CB 69.160 69.160 68.932 0.228 RESID 47 (T): H 7.456 7.456 7.636 -0.180 RESID 48 (L): N 124.194 124.194 121.662 2.532 RESID 48 (L): HA 3.269 3.269 3.596 -0.327 RESID 48 (L): C 178.335 178.335 178.349 -0.014 RESID 48 (L): CA 58.381 58.381 57.804 0.577 RESID 48 (L): CB 40.867 40.867 41.348 -0.481 RESID 48 (L): H 7.582 7.582 7.525 0.057 RESID 49 (T): N 117.072 117.072 115.235 1.837 RESID 49 (T): HA 3.645 3.645 3.869 -0.224 RESID 49 (T): C 175.471 175.471 176.864 -1.393 RESID 49 (T): CA 67.720 67.720 66.940 0.780 RESID 49 (T): CB 68.791 68.791 68.186 0.605 RESID 49 (T): H 8.558 8.558 7.726 0.832 RESID 50 (E): N 120.004 120.004 120.915 -0.911 RESID 50 (E): HA 3.929 3.929 3.951 -0.022 RESID 50 (E): C 179.081 179.081 178.998 0.083 RESID 50 (E): CA 59.130 59.130 59.405 -0.275 RESID 50 (E): CB 29.684 29.684 29.072 0.612 RESID 50 (E): H 7.966 7.966 7.891 0.075 RESID 51 (H): N 117.288 117.288 118.838 -1.550 RESID 51 (H): HA 4.249 4.249 4.217 0.032 RESID 51 (H): C 178.240 178.240 176.378 1.862 RESID 51 (H): CA 58.486 58.486 58.629 -0.143 RESID 51 (H): CB 28.064 28.064 29.774 -1.710 RESID 51 (H): H 7.377 7.377 7.339 0.038 RESID 52 (K): N 120.729 120.729 117.474 3.255 RESID 52 (K): HA 3.678 3.678 4.128 -0.450 RESID 52 (K): C 178.361 178.361 178.974 -0.613 RESID 52 (K): CA 60.653 60.653 58.897 1.756 RESID 52 (K): CB 32.460 32.460 32.613 -0.153 RESID 52 (K): H 8.572 8.572 7.653 0.919 RESID 53 (V): N 112.220 112.220 116.215 -3.995 RESID 53 (V): HA 4.099 4.099 4.151 -0.052 RESID 53 (V): C 175.078 175.078 177.556 -2.478 RESID 53 (V): CA 63.440 63.440 64.803 -1.363 RESID 53 (V): CB 31.387 31.387 32.048 -0.661 RESID 53 (V): H 6.940 6.940 7.837 -0.897 RESID 54 (T): N 110.466 110.466 112.338 -1.872 RESID 54 (T): HA 4.135 4.135 4.204 -0.069 RESID 54 (T): C 171.847 171.847 174.959 -3.112 RESID 54 (T): CA 63.056 63.056 62.297 0.759 RESID 54 (T): CB 69.595 69.595 68.667 0.928 RESID 54 (T): H 7.581 7.581 7.667 -0.086 N HA C CA CB H RESID 3 (S): -1.742 -0.679 -3.754 0.339 -1.116 -0.432 RESID 4 (H): -1.016 -0.323 -3.150 -0.524 -2.146 -0.452 RESID 5 (K): 3.454 0.172 -3.715 0.077 1.611 0.158 RESID 6 (C): -1.042 -0.078 0.080 0.942 3.610 0.232 RESID 7 (N): 2.303 0.190 -3.585 -0.694 -0.408 0.602 RESID 8 (V): 4.961 0.044 0.087 0.494 1.597 1.219 RESID 9 (C): 1.733 0.517 -1.900 -1.081 3.899 0.439 RESID 10 (S): 1.295 -0.225 -4.581 2.419 -1.323 -0.451 RESID 11 (R): 0.391 -0.425 -2.785 2.358 0.157 -0.080 RESID 12 (T): -1.608 -0.218 -4.217 0.469 0.741 -0.187 RESID 13 (F): -5.421 -0.228 -2.375 1.223 1.394 0.317 RESID 14 (F): -2.073 0.636 -2.926 -1.683 0.535 0.569 RESID 15 (S): -1.497 -0.481 -6.280 -0.356 1.413 -0.565 RESID 16 (E): -1.220 -0.524 1.979 -1.108 -0.653 0.323 RESID 17 (N): 0.360 -0.154 -0.286 0.477 0.698 -0.153 RESID 18 (G): 0.520 ----- -0.160 0.890 ----- 0.740 RESID 19 (L): -0.267 -0.919 -1.791 0.278 -0.677 -0.501 RESID 20 (R): 1.184 -0.054 3.323 0.247 0.178 0.354 RESID 21 (E): -0.381 -0.056 3.061 0.236 0.041 0.215 RESID 22 (H): 1.713 -0.128 2.219 0.291 -2.006 -0.348 RESID 23 (L): 1.438 -0.380 2.090 0.939 0.056 0.543 RESID 24 (Q): -0.681 0.040 0.868 -0.589 0.117 -0.667 RESID 25 (T): 1.258 -0.023 -2.493 -0.274 0.468 0.655 RESID 26 (H): -2.456 0.392 -4.520 -3.501 -1.104 -0.369 RESID 27 (R): 0.874 0.105 -0.950 0.929 1.710 -0.158 RESID 28 (G): 1.052 ----- ----- 0.324 ----- 0.787 RESID 29 (P): ----- 0.021 -0.303 0.290 0.296 ----- RESID 30 (A): -3.798 0.603 0.482 -0.105 1.737 -0.294 RESID 31 (K): 1.403 -0.109 -1.027 0.344 -0.844 0.054 RESID 32 (H): 3.020 -0.505 -3.369 2.143 1.380 0.858 RESID 33 (Y): 0.795 -0.277 -2.532 0.816 -1.982 -0.338 RESID 34 (M): 0.079 -0.226 -2.935 0.420 -0.288 0.353 RESID 35 (C): 1.452 0.003 ----- -0.581 2.617 0.758 RESID 36 (P): ----- 0.197 -1.758 -0.817 0.272 ----- RESID 37 (I): 3.760 -0.028 -1.102 0.187 -0.090 1.012 RESID 38 (C): 2.352 0.236 0.524 1.614 4.521 -0.101 RESID 39 (G): 2.410 ----- -5.320 0.228 ----- 0.151 RESID 40 (E): 3.696 -0.017 -4.920 0.531 0.654 -0.218 RESID 41 (R): -0.728 0.628 -1.786 -0.675 1.935 -0.110 RESID 42 (F): -4.334 -0.316 ----- 1.782 -0.216 0.358 RESID 43 (P): ----- 0.244 -2.331 -0.176 0.630 ----- RESID 44 (S): -2.384 -0.361 -6.388 -1.327 1.606 -0.509 RESID 45 (L): -0.573 -0.695 6.831 2.877 1.301 -0.264 RESID 46 (L): 4.407 -0.439 2.332 2.478 -1.759 0.768 RESID 47 (T): -6.432 0.108 3.422 -0.870 0.228 -0.180 RESID 48 (L): 2.532 -0.327 -0.014 0.577 -0.481 0.057 RESID 49 (T): 1.837 -0.224 -1.393 0.780 0.605 0.832 RESID 50 (E): -0.911 -0.022 0.083 -0.275 0.612 0.075 RESID 51 (H): -1.550 0.032 1.862 -0.143 -1.710 0.038 RESID 52 (K): 3.255 -0.450 -0.613 1.756 -0.153 0.919 RESID 53 (V): -3.995 -0.052 -2.478 -1.363 -0.661 -0.897 RESID 54 (T): -1.872 -0.069 -3.112 0.759 0.928 -0.086 DATA CS_STAT_INFO N RMS: 2.472 ppm Count: 50 Average Difference: -0.147 +/- 2.492 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 57 Average Difference: 0.058 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 3.008 ppm Count: 50 Average Difference: 1.305 +/- 2.738 ppm DATA CS_STAT_INFO CA RMS: 1.174 ppm Count: 53 Average Difference: -0.273 +/- 1.153 ppm DATA CS_STAT_INFO CB RMS: 1.499 ppm Count: 49 Average Difference: -0.407 +/- 1.458 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 50 Average Difference: -0.112 +/- 0.503 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.487 110.487 109.343 1.144 RESID 2 (G): C 169.148 169.148 173.517 -4.369 RESID 2 (G): CA 45.079 45.079 44.220 0.859 RESID 2 (G): H 8.216 8.216 8.206 0.010 RESID 3 (S): N 114.424 114.424 115.958 -1.534 RESID 3 (S): HA 4.357 4.357 4.673 -0.316 RESID 3 (S): C 169.812 169.812 173.301 -3.489 RESID 3 (S): CA 58.382 58.382 58.160 0.222 RESID 3 (S): CB 64.088 64.088 65.050 -0.962 RESID 3 (S): H 7.996 7.996 8.287 -0.291 RESID 4 (H): N 122.476 122.476 125.716 -3.240 RESID 4 (H): HA 4.608 4.608 4.470 0.138 RESID 4 (H): C 170.682 170.682 174.546 -3.864 RESID 4 (H): CA 55.362 55.362 56.754 -1.392 RESID 4 (H): CB 30.816 30.816 29.702 1.114 RESID 4 (H): H 8.315 8.315 8.855 -0.540 RESID 5 (K): N 125.975 125.975 124.788 1.187 RESID 5 (K): HA 4.755 4.755 4.431 0.324 RESID 5 (K): C 172.684 172.684 175.898 -3.214 RESID 5 (K): CA 55.663 55.663 55.444 0.219 RESID 5 (K): CB 35.248 35.248 34.271 0.977 RESID 5 (K): H 8.655 8.655 7.856 0.799 RESID 6 (C): N 127.588 127.588 126.019 1.569 RESID 6 (C): HA 4.456 4.456 4.684 -0.228 RESID 6 (C): C 175.723 175.723 175.473 0.250 RESID 6 (C): CA 60.218 60.218 58.855 1.363 RESID 6 (C): CB 29.713 29.713 26.065 3.648 RESID 6 (C): H 9.046 9.046 8.622 0.424 RESID 7 (N): N 128.450 128.450 126.753 1.697 RESID 7 (N): HA 4.608 4.608 4.354 0.254 RESID 7 (N): C 172.781 172.781 175.932 -3.151 RESID 7 (N): CA 55.018 55.018 56.489 -1.471 RESID 7 (N): CB 38.141 38.141 38.336 -0.195 RESID 7 (N): H 9.075 9.075 8.802 0.273 RESID 8 (V): N 123.473 123.473 117.068 6.405 RESID 8 (V): HA 3.805 3.805 3.769 0.036 RESID 8 (V): C 176.694 176.694 177.196 -0.502 RESID 8 (V): CA 65.026 65.026 64.150 0.876 RESID 8 (V): CB 32.962 32.962 31.102 1.860 RESID 8 (V): H 9.223 9.223 8.279 0.944 RESID 9 (C): N 118.379 118.379 117.060 1.319 RESID 9 (C): HA 5.159 5.159 4.446 0.713 RESID 9 (C): C 173.754 173.754 175.245 -1.491 RESID 9 (C): CA 58.452 58.452 59.457 -1.005 RESID 9 (C): CB 32.344 32.344 27.976 4.368 RESID 9 (C): H 8.457 8.457 8.119 0.338 RESID 10 (S): N 114.054 114.054 110.096 3.958 RESID 10 (S): HA 4.260 4.260 4.061 0.199 RESID 10 (S): C 169.209 169.209 173.843 -4.634 RESID 10 (S): CA 61.286 61.286 60.133 1.153 RESID 10 (S): CB 62.173 62.173 62.102 0.071 RESID 10 (S): H 7.910 7.910 8.458 -0.548 RESID 11 (R): N 122.514 122.514 119.686 2.828 RESID 11 (R): HA 4.078 4.078 4.716 -0.638 RESID 11 (R): C 172.193 172.193 175.301 -3.108 RESID 11 (R): CA 57.889 57.889 54.959 2.930 RESID 11 (R): CB 31.569 31.569 32.829 -1.260 RESID 11 (R): H 8.047 8.047 7.940 0.107 RESID 12 (T): N 111.399 111.399 111.927 -0.528 RESID 12 (T): HA 4.896 4.896 4.638 0.258 RESID 12 (T): C 168.910 168.910 174.553 -5.643 RESID 12 (T): CA 60.396 60.396 59.867 0.529 RESID 12 (T): CB 71.239 71.239 69.952 1.287 RESID 12 (T): H 7.716 7.716 8.122 -0.406 RESID 13 (F): N 118.814 118.814 120.950 -2.136 RESID 13 (F): HA 4.440 4.440 4.627 -0.187 RESID 13 (F): C 173.256 173.256 175.309 -2.053 RESID 13 (F): CA 57.579 57.579 56.827 0.752 RESID 13 (F): CB 43.109 43.109 38.815 4.294 RESID 13 (F): H 8.527 8.527 8.301 0.226 RESID 14 (F): N 119.476 119.476 120.147 -0.671 RESID 14 (F): HA 4.800 4.800 4.977 -0.177 RESID 14 (F): C 173.255 173.255 175.685 -2.430 RESID 14 (F): CA 59.206 59.206 59.047 0.159 RESID 14 (F): CB 39.436 39.436 39.928 -0.492 RESID 14 (F): H 8.975 8.975 8.860 0.115 RESID 15 (S): N 111.316 111.316 116.224 -4.908 RESID 15 (S): HA 4.573 4.573 4.627 -0.054 RESID 15 (S): C 169.172 169.172 174.753 -5.581 RESID 15 (S): CA 55.948 55.948 57.265 -1.317 RESID 15 (S): CB 67.029 67.029 66.267 0.761 RESID 15 (S): H 7.813 7.813 8.152 -0.339 RESID 16 (E): N 123.055 123.055 120.767 2.288 RESID 16 (E): HA 3.420 3.420 3.019 0.401 RESID 16 (E): C 179.932 179.932 177.715 2.217 RESID 16 (E): CA 59.294 59.294 58.786 0.508 RESID 16 (E): CB 29.038 29.038 29.096 -0.059 RESID 16 (E): H 8.755 8.755 8.843 -0.088 RESID 17 (N): N 117.537 117.537 117.166 0.371 RESID 17 (N): HA 4.285 4.285 4.529 -0.244 RESID 17 (N): C 177.403 177.403 177.551 -0.148 RESID 17 (N): CA 56.444 56.444 54.605 1.839 RESID 17 (N): CB 37.954 37.954 37.451 0.503 RESID 17 (N): H 8.548 8.548 8.522 0.026 RESID 18 (G): N 108.587 108.587 110.149 -1.562 RESID 18 (G): C 175.491 175.491 176.212 -0.721 RESID 18 (G): CA 46.689 46.689 46.941 -0.252 RESID 18 (G): H 8.038 8.038 7.607 0.431 RESID 19 (L): N 123.120 123.120 122.370 0.750 RESID 19 (L): HA 3.217 3.217 4.331 -1.114 RESID 19 (L): C 176.975 176.975 178.533 -1.558 RESID 19 (L): CA 57.774 57.774 57.397 0.377 RESID 19 (L): CB 40.895 40.895 41.640 -0.745 RESID 19 (L): H 7.240 7.240 7.472 -0.232 RESID 20 (R): N 119.506 119.506 117.491 2.015 RESID 20 (R): HA 3.784 3.784 3.970 -0.186 RESID 20 (R): C 181.705 181.705 178.780 2.925 RESID 20 (R): CA 60.383 60.383 58.223 2.160 RESID 20 (R): CB 29.927 29.927 29.303 0.624 RESID 20 (R): H 8.426 8.426 7.373 1.053 RESID 21 (E): N 117.954 117.954 118.584 -0.630 RESID 21 (E): HA 3.940 3.940 4.121 -0.181 RESID 21 (E): C 180.973 180.973 179.210 1.763 RESID 21 (E): CA 59.155 59.155 58.931 0.224 RESID 21 (E): CB 29.622 29.622 29.867 -0.245 RESID 21 (E): H 7.961 7.961 8.155 -0.194 RESID 22 (H): N 119.084 119.084 120.204 -1.120 RESID 22 (H): HA 4.236 4.236 4.343 -0.107 RESID 22 (H): C 179.182 179.182 177.269 1.913 RESID 22 (H): CA 58.860 58.860 58.924 -0.064 RESID 22 (H): CB 28.259 28.259 29.921 -1.662 RESID 22 (H): H 7.434 7.434 8.023 -0.589 RESID 23 (L): N 122.153 122.153 119.828 2.325 RESID 23 (L): HA 3.765 3.765 4.208 -0.443 RESID 23 (L): C 181.265 181.265 178.570 2.695 RESID 23 (L): CA 58.587 58.587 57.305 1.282 RESID 23 (L): CB 41.840 41.840 41.623 0.217 RESID 23 (L): H 8.835 8.835 8.032 0.803 RESID 24 (Q): N 115.740 115.740 117.067 -1.327 RESID 24 (Q): HA 4.008 4.008 4.027 -0.019 RESID 24 (Q): C 178.454 178.454 177.960 0.494 RESID 24 (Q): CA 57.970 57.970 58.083 -0.113 RESID 24 (Q): CB 28.431 28.431 27.932 0.499 RESID 24 (Q): H 7.142 7.142 7.726 -0.584 RESID 25 (T): N 109.376 109.376 109.398 -0.022 RESID 25 (T): HA 4.129 4.129 3.953 0.176 RESID 25 (T): C 173.471 173.471 175.315 -1.844 RESID 25 (T): CA 63.754 63.754 63.953 -0.199 RESID 25 (T): CB 69.467 69.467 68.372 1.095 RESID 25 (T): H 7.801 7.801 7.477 0.324 RESID 26 (H): N 118.158 118.158 118.180 -0.022 RESID 26 (H): HA 4.891 4.891 4.805 0.086 RESID 26 (H): C 171.847 171.847 175.587 -3.740 RESID 26 (H): CA 55.083 55.083 56.965 -1.882 RESID 26 (H): CB 28.686 28.686 31.598 -2.912 RESID 26 (H): H 7.095 7.095 7.665 -0.570 RESID 27 (R): N 120.083 120.083 120.461 -0.378 RESID 27 (R): HA 4.400 4.400 4.645 -0.245 RESID 27 (R): C 175.194 175.194 176.958 -1.764 RESID 27 (R): CA 56.387 56.387 55.812 0.575 RESID 27 (R): CB 31.260 31.260 30.684 0.576 RESID 27 (R): H 7.630 7.630 7.590 0.040 RESID 28 (G): N 109.773 109.773 110.805 -1.032 RESID 28 (G): CA 44.632 44.632 43.847 0.785 RESID 28 (G): H 8.217 8.217 7.551 0.666 RESID 29 (P): HA 4.387 4.387 4.326 0.061 RESID 29 (P): C 176.069 176.069 175.705 0.364 RESID 29 (P): CA 63.030 63.030 63.293 -0.263 RESID 29 (P): CB 32.227 32.227 31.892 0.335 RESID 30 (A): N 124.277 124.277 126.732 -2.455 RESID 30 (A): HA 4.191 4.191 4.309 -0.118 RESID 30 (A): C 177.466 177.466 176.795 0.671 RESID 30 (A): CA 52.423 52.423 50.928 1.495 RESID 30 (A): CB 19.185 19.185 19.727 -0.542 RESID 30 (A): H 8.312 8.312 8.080 0.232 RESID 31 (K): N 120.503 120.503 125.667 -5.164 RESID 31 (K): HA 4.153 4.153 3.786 0.367 RESID 31 (K): C 173.444 173.444 176.058 -2.614 RESID 31 (K): CA 55.970 55.970 57.004 -1.034 RESID 31 (K): CB 33.189 33.189 30.729 2.460 RESID 31 (K): H 8.160 8.160 8.471 -0.311 RESID 32 (H): N 118.745 118.745 120.653 -1.908 RESID 32 (H): HA 4.642 4.642 4.020 0.622 RESID 32 (H): C 171.199 171.199 174.929 -3.730 RESID 32 (H): CA 55.641 55.641 55.165 0.476 RESID 32 (H): CB 32.293 32.293 30.556 1.737 RESID 32 (H): H 7.888 7.888 7.679 0.209 RESID 33 (Y): N 120.158 120.158 116.556 3.602 RESID 33 (Y): HA 4.544 4.544 4.849 -0.305 RESID 33 (Y): C 172.174 172.174 174.096 -1.922 RESID 33 (Y): CA 57.776 57.776 56.279 1.497 RESID 33 (Y): CB 39.394 39.394 37.757 1.637 RESID 33 (Y): H 8.672 8.672 8.320 0.352 RESID 34 (M): N 123.629 123.629 124.291 -0.662 RESID 34 (M): HA 5.113 5.113 5.081 0.032 RESID 34 (M): C 172.661 172.661 175.048 -2.387 RESID 34 (M): CA 54.285 54.285 53.970 0.315 RESID 34 (M): CB 35.606 35.606 34.904 0.702 RESID 34 (M): H 8.770 8.770 8.021 0.749 RESID 35 (C): N 128.648 128.648 127.823 0.825 RESID 35 (C): HA 4.814 4.814 4.670 0.144 RESID 35 (C): CA 57.229 57.229 57.961 -0.732 RESID 35 (C): CB 30.413 30.413 28.207 2.206 RESID 35 (C): H 9.412 9.412 8.712 0.700 RESID 36 (P): HA 4.527 4.527 4.330 0.197 RESID 36 (P): C 175.359 175.359 177.010 -1.651 RESID 36 (P): CA 64.130 64.130 65.138 -1.008 RESID 36 (P): CB 32.327 32.327 31.887 0.440 RESID 37 (I): N 121.680 121.680 118.525 3.155 RESID 37 (I): HA 3.906 3.906 4.011 -0.105 RESID 37 (I): C 176.316 176.316 177.558 -1.242 RESID 37 (I): CA 63.160 63.160 62.851 0.309 RESID 37 (I): CB 38.333 38.333 38.450 -0.117 RESID 37 (I): H 8.802 8.802 8.168 0.634 RESID 38 (C): N 115.962 115.962 114.356 1.606 RESID 38 (C): HA 5.137 5.137 5.007 0.130 RESID 38 (C): C 175.994 175.994 175.892 0.102 RESID 38 (C): CA 58.260 58.260 57.373 0.886 RESID 38 (C): CB 32.806 32.806 29.556 3.250 RESID 38 (C): H 8.070 8.070 8.071 -0.001 RESID 39 (G): N 113.286 113.286 111.625 1.661 RESID 39 (G): C 169.495 169.495 174.559 -5.064 RESID 39 (G): CA 46.446 46.446 46.031 0.415 RESID 39 (G): H 8.113 8.113 8.036 0.077 RESID 40 (E): N 122.500 122.500 119.752 2.748 RESID 40 (E): HA 4.028 4.028 4.255 -0.227 RESID 40 (E): C 171.486 171.486 176.291 -4.805 RESID 40 (E): CA 57.719 57.719 56.713 1.006 RESID 40 (E): CB 30.434 30.434 30.313 0.121 RESID 40 (E): H 8.119 8.119 7.898 0.221 RESID 41 (R): N 120.904 120.904 120.601 0.303 RESID 41 (R): HA 4.938 4.938 5.282 -0.344 RESID 41 (R): C 173.428 173.428 175.287 -1.859 RESID 41 (R): CA 55.153 55.153 54.821 0.332 RESID 41 (R): CB 32.810 32.810 32.440 0.370 RESID 41 (R): H 8.051 8.051 8.309 -0.258 RESID 42 (F): N 119.481 119.481 123.019 -3.538 RESID 42 (F): HA 4.688 4.688 4.806 -0.118 RESID 42 (F): CA 56.737 56.737 54.904 1.833 RESID 42 (F): CB 41.976 41.976 41.491 0.485 RESID 42 (F): H 8.856 8.856 8.181 0.675 RESID 43 (P): HA 4.789 4.789 4.130 0.659 RESID 43 (P): C 174.319 174.319 175.913 -1.594 RESID 43 (P): CA 63.666 63.666 63.574 0.092 RESID 43 (P): CB 32.803 32.803 32.127 0.676 RESID 44 (S): N 110.500 110.500 111.497 -0.997 RESID 44 (S): HA 4.601 4.601 4.520 0.081 RESID 44 (S): C 166.956 166.956 172.565 -5.609 RESID 44 (S): CA 55.700 55.700 56.654 -0.954 RESID 44 (S): CB 67.018 67.018 65.541 1.477 RESID 44 (S): H 7.246 7.246 7.478 -0.232 RESID 45 (L): N 122.780 122.780 122.911 -0.131 RESID 45 (L): HA 3.505 3.505 4.593 -1.088 RESID 45 (L): C 181.968 181.968 175.210 6.758 RESID 45 (L): CA 57.272 57.272 54.472 2.800 RESID 45 (L): CB 41.177 41.177 40.679 0.498 RESID 45 (L): H 8.272 8.272 8.930 -0.658 RESID 46 (L): N 121.552 121.552 117.287 4.265 RESID 46 (L): HA 4.034 4.034 4.571 -0.537 RESID 46 (L): C 180.359 180.359 177.961 2.398 RESID 46 (L): CA 58.636 58.636 55.843 2.793 RESID 46 (L): CB 42.115 42.115 43.948 -1.833 RESID 46 (L): H 8.289 8.289 7.635 0.654 RESID 47 (T): N 109.081 109.081 115.626 -6.545 RESID 47 (T): HA 3.980 3.980 4.260 -0.280 RESID 47 (T): C 179.649 179.649 176.248 3.401 RESID 47 (T): CA 65.057 65.057 65.511 -0.454 RESID 47 (T): CB 69.160 69.160 68.786 0.374 RESID 47 (T): H 7.456 7.456 7.897 -0.441 RESID 48 (L): N 124.194 124.194 121.730 2.464 RESID 48 (L): HA 3.269 3.269 3.713 -0.444 RESID 48 (L): C 178.335 178.335 178.035 0.300 RESID 48 (L): CA 58.381 58.381 57.956 0.425 RESID 48 (L): CB 40.867 40.867 41.342 -0.475 RESID 48 (L): H 7.582 7.582 7.442 0.140 RESID 49 (T): N 117.072 117.072 114.906 2.166 RESID 49 (T): HA 3.645 3.645 3.929 -0.284 RESID 49 (T): C 175.471 175.471 176.446 -0.975 RESID 49 (T): CA 67.720 67.720 67.407 0.313 RESID 49 (T): CB 68.791 68.791 68.475 0.316 RESID 49 (T): H 8.558 8.558 7.907 0.651 RESID 50 (E): N 120.004 120.004 121.366 -1.362 RESID 50 (E): HA 3.929 3.929 3.880 0.049 RESID 50 (E): C 179.081 179.081 178.781 0.300 RESID 50 (E): CA 59.130 59.130 59.287 -0.157 RESID 50 (E): CB 29.684 29.684 29.578 0.106 RESID 50 (E): H 7.966 7.966 7.697 0.269 RESID 51 (H): N 117.288 117.288 119.166 -1.878 RESID 51 (H): HA 4.249 4.249 4.087 0.162 RESID 51 (H): C 178.240 178.240 176.599 1.641 RESID 51 (H): CA 58.486 58.486 59.034 -0.548 RESID 51 (H): CB 28.064 28.064 29.523 -1.459 RESID 51 (H): H 7.377 7.377 7.841 -0.464 RESID 52 (K): N 120.729 120.729 118.237 2.492 RESID 52 (K): HA 3.678 3.678 4.008 -0.330 RESID 52 (K): C 178.361 178.361 179.083 -0.722 RESID 52 (K): CA 60.653 60.653 59.289 1.364 RESID 52 (K): CB 32.460 32.460 32.466 -0.006 RESID 52 (K): H 8.572 8.572 7.535 1.037 RESID 53 (V): N 112.220 112.220 114.656 -2.436 RESID 53 (V): HA 4.099 4.099 4.015 0.084 RESID 53 (V): C 175.078 175.078 177.883 -2.805 RESID 53 (V): CA 63.440 63.440 64.746 -1.306 RESID 53 (V): CB 31.387 31.387 31.933 -0.546 RESID 53 (V): H 6.940 6.940 7.494 -0.554 RESID 54 (T): N 110.466 110.466 113.607 -3.141 RESID 54 (T): HA 4.135 4.135 4.291 -0.156 RESID 54 (T): C 171.847 171.847 174.737 -2.890 RESID 54 (T): CA 63.056 63.056 61.078 1.978 RESID 54 (T): CB 69.595 69.595 67.686 1.909 RESID 54 (T): H 7.581 7.581 7.551 0.030 N HA C CA CB H RESID 3 (S): -1.534 -0.316 -3.489 0.222 -0.962 -0.291 RESID 4 (H): -3.240 0.138 -3.864 -1.392 1.114 -0.540 RESID 5 (K): 1.187 0.324 -3.214 0.219 0.977 0.799 RESID 6 (C): 1.569 -0.228 0.250 1.363 3.648 0.424 RESID 7 (N): 1.697 0.254 -3.151 -1.471 -0.195 0.273 RESID 8 (V): 6.405 0.036 -0.502 0.876 1.860 0.944 RESID 9 (C): 1.319 0.713 -1.491 -1.005 4.368 0.338 RESID 10 (S): 3.958 0.199 -4.634 1.153 0.071 -0.548 RESID 11 (R): 2.828 -0.638 -3.108 2.930 -1.260 0.107 RESID 12 (T): -0.528 0.258 -5.643 0.529 1.287 -0.406 RESID 13 (F): -2.136 -0.187 -2.053 0.752 4.294 0.226 RESID 14 (F): -0.671 -0.177 -2.430 0.159 -0.492 0.115 RESID 15 (S): -4.908 -0.054 -5.581 -1.317 0.761 -0.339 RESID 16 (E): 2.288 0.401 2.217 0.508 -0.059 -0.088 RESID 17 (N): 0.371 -0.244 -0.148 1.839 0.503 0.026 RESID 18 (G): -1.562 ----- -0.721 -0.252 ----- 0.431 RESID 19 (L): 0.750 -1.114 -1.558 0.377 -0.745 -0.232 RESID 20 (R): 2.015 -0.186 2.925 2.160 0.624 1.053 RESID 21 (E): -0.630 -0.181 1.763 0.224 -0.245 -0.194 RESID 22 (H): -1.120 -0.107 1.913 -0.064 -1.662 -0.589 RESID 23 (L): 2.325 -0.443 2.695 1.282 0.217 0.803 RESID 24 (Q): -1.327 -0.019 0.494 -0.113 0.499 -0.584 RESID 25 (T): -0.022 0.176 -1.844 -0.199 1.095 0.324 RESID 26 (H): -0.022 0.086 -3.740 -1.882 -2.912 -0.570 RESID 27 (R): -0.378 -0.245 -1.764 0.575 0.576 0.040 RESID 28 (G): -1.032 ----- ----- 0.785 ----- 0.666 RESID 29 (P): ----- 0.061 0.364 -0.263 0.335 ----- RESID 30 (A): -2.455 -0.118 0.671 1.495 -0.542 0.232 RESID 31 (K): -5.164 0.367 -2.614 -1.034 2.460 -0.311 RESID 32 (H): -1.908 0.622 -3.730 0.476 1.737 0.209 RESID 33 (Y): 3.602 -0.305 -1.922 1.497 1.637 0.352 RESID 34 (M): -0.662 0.032 -2.387 0.315 0.702 0.749 RESID 35 (C): 0.825 0.144 ----- -0.732 2.206 0.700 RESID 36 (P): ----- 0.197 -1.651 -1.008 0.440 ----- RESID 37 (I): 3.155 -0.105 -1.242 0.309 -0.117 0.634 RESID 38 (C): 1.606 0.130 0.102 0.886 3.250 -0.001 RESID 39 (G): 1.661 ----- -5.064 0.415 ----- 0.077 RESID 40 (E): 2.748 -0.227 -4.805 1.006 0.121 0.221 RESID 41 (R): 0.303 -0.344 -1.859 0.332 0.370 -0.258 RESID 42 (F): -3.538 -0.118 ----- 1.833 0.485 0.675 RESID 43 (P): ----- 0.659 -1.594 0.092 0.676 ----- RESID 44 (S): -0.997 0.081 -5.609 -0.954 1.477 -0.232 RESID 45 (L): -0.131 -1.088 6.758 2.800 0.498 -0.658 RESID 46 (L): 4.265 -0.537 2.398 2.793 -1.833 0.654 RESID 47 (T): -6.545 -0.280 3.401 -0.454 0.374 -0.441 RESID 48 (L): 2.464 -0.444 0.300 0.425 -0.475 0.140 RESID 49 (T): 2.166 -0.284 -0.975 0.313 0.316 0.651 RESID 50 (E): -1.362 0.049 0.300 -0.157 0.106 0.269 RESID 51 (H): -1.878 0.162 1.641 -0.548 -1.459 -0.464 RESID 52 (K): 2.492 -0.330 -0.722 1.364 -0.006 1.037 RESID 53 (V): -2.436 0.084 -2.805 -1.306 -0.546 -0.554 RESID 54 (T): -3.141 -0.156 -2.890 1.978 1.909 0.030 DATA CS_STAT_INFO N RMS: 2.551 ppm Count: 50 Average Difference: -0.076 +/- 2.575 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 57 Average Difference: 0.067 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 2.930 ppm Count: 50 Average Difference: 1.300 +/- 2.652 ppm DATA CS_STAT_INFO CA RMS: 1.179 ppm Count: 53 Average Difference: -0.396 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 1.547 ppm Count: 49 Average Difference: -0.561 +/- 1.457 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 50 Average Difference: -0.118 +/- 0.482 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.487 110.487 109.865 0.622 RESID 2 (G): C 169.148 169.148 172.952 -3.804 RESID 2 (G): CA 45.079 45.079 44.212 0.867 RESID 2 (G): H 8.216 8.216 8.181 0.035 RESID 3 (S): N 114.424 114.424 117.616 -3.192 RESID 3 (S): HA 4.357 4.357 4.627 -0.270 RESID 3 (S): C 169.812 169.812 173.419 -3.607 RESID 3 (S): CA 58.382 58.382 57.435 0.947 RESID 3 (S): CB 64.088 64.088 65.211 -1.123 RESID 3 (S): H 7.996 7.996 8.054 -0.058 RESID 4 (H): N 122.476 122.476 123.982 -1.506 RESID 4 (H): HA 4.608 4.608 4.411 0.197 RESID 4 (H): C 170.682 170.682 174.515 -3.833 RESID 4 (H): CA 55.362 55.362 56.433 -1.071 RESID 4 (H): CB 30.816 30.816 30.636 0.180 RESID 4 (H): H 8.315 8.315 8.205 0.110 RESID 5 (K): N 125.975 125.975 123.722 2.253 RESID 5 (K): HA 4.755 4.755 4.485 0.270 RESID 5 (K): C 172.684 172.684 175.753 -3.069 RESID 5 (K): CA 55.663 55.663 54.767 0.896 RESID 5 (K): CB 35.248 35.248 34.790 0.458 RESID 5 (K): H 8.655 8.655 8.268 0.387 RESID 6 (C): N 127.588 127.588 126.478 1.110 RESID 6 (C): HA 4.456 4.456 4.689 -0.233 RESID 6 (C): C 175.723 175.723 175.864 -0.141 RESID 6 (C): CA 60.218 60.218 58.528 1.690 RESID 6 (C): CB 29.713 29.713 26.463 3.250 RESID 6 (C): H 9.046 9.046 8.753 0.293 RESID 7 (N): N 128.450 128.450 126.695 1.755 RESID 7 (N): HA 4.608 4.608 4.485 0.123 RESID 7 (N): C 172.781 172.781 176.017 -3.236 RESID 7 (N): CA 55.018 55.018 55.869 -0.851 RESID 7 (N): CB 38.141 38.141 38.276 -0.135 RESID 7 (N): H 9.075 9.075 9.005 0.070 RESID 8 (V): N 123.473 123.473 118.660 4.813 RESID 8 (V): HA 3.805 3.805 3.744 0.061 RESID 8 (V): C 176.694 176.694 177.501 -0.807 RESID 8 (V): CA 65.026 65.026 64.838 0.188 RESID 8 (V): CB 32.962 32.962 31.050 1.912 RESID 8 (V): H 9.223 9.223 8.254 0.969 RESID 9 (C): N 118.379 118.379 116.685 1.694 RESID 9 (C): HA 5.159 5.159 4.466 0.693 RESID 9 (C): C 173.754 173.754 176.011 -2.257 RESID 9 (C): CA 58.452 58.452 59.747 -1.295 RESID 9 (C): CB 32.344 32.344 27.859 4.485 RESID 9 (C): H 8.457 8.457 8.005 0.452 RESID 10 (S): N 114.054 114.054 110.779 3.275 RESID 10 (S): HA 4.260 4.260 4.087 0.173 RESID 10 (S): C 169.209 169.209 173.851 -4.642 RESID 10 (S): CA 61.286 61.286 60.139 1.147 RESID 10 (S): CB 62.173 62.173 61.377 0.796 RESID 10 (S): H 7.910 7.910 8.392 -0.482 RESID 11 (R): N 122.514 122.514 120.781 1.733 RESID 11 (R): HA 4.078 4.078 4.706 -0.628 RESID 11 (R): C 172.193 172.193 175.438 -3.245 RESID 11 (R): CA 57.889 57.889 54.052 3.837 RESID 11 (R): CB 31.569 31.569 31.784 -0.215 RESID 11 (R): H 8.047 8.047 8.107 -0.060 RESID 12 (T): N 111.399 111.399 114.152 -2.753 RESID 12 (T): HA 4.896 4.896 4.608 0.288 RESID 12 (T): C 168.910 168.910 173.492 -4.582 RESID 12 (T): CA 60.396 60.396 60.141 0.255 RESID 12 (T): CB 71.239 71.239 70.126 1.113 RESID 12 (T): H 7.716 7.716 8.204 -0.488 RESID 13 (F): N 118.814 118.814 126.494 -7.680 RESID 13 (F): HA 4.440 4.440 4.673 -0.233 RESID 13 (F): C 173.256 173.256 175.516 -2.260 RESID 13 (F): CA 57.579 57.579 57.725 -0.146 RESID 13 (F): CB 43.109 43.109 40.344 2.765 RESID 13 (F): H 8.527 8.527 8.575 -0.048 RESID 14 (F): N 119.476 119.476 122.645 -3.169 RESID 14 (F): HA 4.800 4.800 4.279 0.521 RESID 14 (F): C 173.255 173.255 174.757 -1.502 RESID 14 (F): CA 59.206 59.206 60.041 -0.835 RESID 14 (F): CB 39.436 39.436 39.490 -0.054 RESID 14 (F): H 8.975 8.975 7.866 1.109 RESID 15 (S): N 111.316 111.316 110.970 0.346 RESID 15 (S): HA 4.573 4.573 4.672 -0.099 RESID 15 (S): C 169.172 169.172 174.600 -5.428 RESID 15 (S): CA 55.948 55.948 56.489 -0.541 RESID 15 (S): CB 67.029 67.029 64.652 2.377 RESID 15 (S): H 7.813 7.813 7.964 -0.151 RESID 16 (E): N 123.055 123.055 122.337 0.718 RESID 16 (E): HA 3.420 3.420 4.444 -1.024 RESID 16 (E): C 179.932 179.932 177.667 2.265 RESID 16 (E): CA 59.294 59.294 58.193 1.101 RESID 16 (E): CB 29.038 29.038 30.062 -1.024 RESID 16 (E): H 8.755 8.755 8.932 -0.177 RESID 17 (N): N 117.537 117.537 119.497 -1.960 RESID 17 (N): HA 4.285 4.285 4.611 -0.326 RESID 17 (N): C 177.403 177.403 177.550 -0.147 RESID 17 (N): CA 56.444 56.444 55.853 0.591 RESID 17 (N): CB 37.954 37.954 37.990 -0.036 RESID 17 (N): H 8.548 8.548 8.044 0.504 RESID 18 (G): N 108.587 108.587 108.509 0.078 RESID 18 (G): C 175.491 175.491 175.727 -0.236 RESID 18 (G): CA 46.689 46.689 46.310 0.379 RESID 18 (G): H 8.038 8.038 8.266 -0.228 RESID 19 (L): N 123.120 123.120 122.225 0.895 RESID 19 (L): HA 3.217 3.217 4.086 -0.869 RESID 19 (L): C 176.975 176.975 178.537 -1.562 RESID 19 (L): CA 57.774 57.774 57.396 0.378 RESID 19 (L): CB 40.895 40.895 41.680 -0.785 RESID 19 (L): H 7.240 7.240 7.368 -0.128 RESID 20 (R): N 119.506 119.506 117.828 1.678 RESID 20 (R): HA 3.784 3.784 3.914 -0.130 RESID 20 (R): C 181.705 181.705 179.075 2.630 RESID 20 (R): CA 60.383 60.383 58.729 1.654 RESID 20 (R): CB 29.927 29.927 29.404 0.523 RESID 20 (R): H 8.426 8.426 7.735 0.691 RESID 21 (E): N 117.954 117.954 118.650 -0.696 RESID 21 (E): HA 3.940 3.940 4.046 -0.106 RESID 21 (E): C 180.973 180.973 178.798 2.175 RESID 21 (E): CA 59.155 59.155 59.026 0.129 RESID 21 (E): CB 29.622 29.622 29.665 -0.043 RESID 21 (E): H 7.961 7.961 7.919 0.042 RESID 22 (H): N 119.084 119.084 119.037 0.047 RESID 22 (H): HA 4.236 4.236 4.339 -0.103 RESID 22 (H): C 179.182 179.182 177.676 1.506 RESID 22 (H): CA 58.860 58.860 58.619 0.241 RESID 22 (H): CB 28.259 28.259 29.853 -1.594 RESID 22 (H): H 7.434 7.434 7.627 -0.193 RESID 23 (L): N 122.153 122.153 119.029 3.124 RESID 23 (L): HA 3.765 3.765 4.214 -0.449 RESID 23 (L): C 181.265 181.265 178.595 2.670 RESID 23 (L): CA 58.587 58.587 57.127 1.460 RESID 23 (L): CB 41.840 41.840 41.778 0.062 RESID 23 (L): H 8.835 8.835 8.035 0.800 RESID 24 (Q): N 115.740 115.740 117.475 -1.735 RESID 24 (Q): HA 4.008 4.008 4.152 -0.144 RESID 24 (Q): C 178.454 178.454 177.937 0.517 RESID 24 (Q): CA 57.970 57.970 57.902 0.068 RESID 24 (Q): CB 28.431 28.431 28.307 0.124 RESID 24 (Q): H 7.142 7.142 7.564 -0.422 RESID 25 (T): N 109.376 109.376 109.028 0.348 RESID 25 (T): HA 4.129 4.129 4.071 0.058 RESID 25 (T): C 173.471 173.471 175.438 -1.967 RESID 25 (T): CA 63.754 63.754 64.279 -0.525 RESID 25 (T): CB 69.467 69.467 68.308 1.159 RESID 25 (T): H 7.801 7.801 7.570 0.231 RESID 26 (H): N 118.158 118.158 118.845 -0.687 RESID 26 (H): HA 4.891 4.891 4.665 0.226 RESID 26 (H): C 171.847 171.847 176.371 -4.524 RESID 26 (H): CA 55.083 55.083 58.081 -2.998 RESID 26 (H): CB 28.686 28.686 30.995 -2.309 RESID 26 (H): H 7.095 7.095 7.688 -0.593 RESID 27 (R): N 120.083 120.083 119.661 0.422 RESID 27 (R): HA 4.400 4.400 4.537 -0.137 RESID 27 (R): C 175.194 175.194 177.614 -2.420 RESID 27 (R): CA 56.387 56.387 56.204 0.183 RESID 27 (R): CB 31.260 31.260 31.167 0.093 RESID 27 (R): H 7.630 7.630 7.615 0.015 RESID 28 (G): N 109.773 109.773 110.885 -1.112 RESID 28 (G): CA 44.632 44.632 43.848 0.784 RESID 28 (G): H 8.217 8.217 7.988 0.229 RESID 29 (P): HA 4.387 4.387 4.355 0.032 RESID 29 (P): C 176.069 176.069 175.756 0.313 RESID 29 (P): CA 63.030 63.030 63.532 -0.502 RESID 29 (P): CB 32.227 32.227 31.777 0.450 RESID 30 (A): N 124.277 124.277 125.756 -1.479 RESID 30 (A): HA 4.191 4.191 4.384 -0.193 RESID 30 (A): C 177.466 177.466 176.194 1.272 RESID 30 (A): CA 52.423 52.423 51.800 0.623 RESID 30 (A): CB 19.185 19.185 20.641 -1.456 RESID 30 (A): H 8.312 8.312 7.902 0.410 RESID 31 (K): N 120.503 120.503 121.563 -1.060 RESID 31 (K): HA 4.153 4.153 4.391 -0.238 RESID 31 (K): C 173.444 173.444 176.187 -2.743 RESID 31 (K): CA 55.970 55.970 56.103 -0.133 RESID 31 (K): CB 33.189 33.189 33.043 0.146 RESID 31 (K): H 8.160 8.160 8.397 -0.237 RESID 32 (H): N 118.745 118.745 117.801 0.944 RESID 32 (H): HA 4.642 4.642 4.960 -0.318 RESID 32 (H): C 171.199 171.199 174.007 -2.808 RESID 32 (H): CA 55.641 55.641 54.454 1.187 RESID 32 (H): CB 32.293 32.293 31.317 0.976 RESID 32 (H): H 7.888 7.888 7.898 -0.010 RESID 33 (Y): N 120.158 120.158 120.773 -0.615 RESID 33 (Y): HA 4.544 4.544 4.650 -0.106 RESID 33 (Y): C 172.174 172.174 174.348 -2.174 RESID 33 (Y): CA 57.776 57.776 57.747 0.029 RESID 33 (Y): CB 39.394 39.394 39.729 -0.335 RESID 33 (Y): H 8.672 8.672 8.895 -0.223 RESID 34 (M): N 123.629 123.629 126.617 -2.988 RESID 34 (M): HA 5.113 5.113 5.004 0.109 RESID 34 (M): C 172.661 172.661 175.008 -2.347 RESID 34 (M): CA 54.285 54.285 54.250 0.035 RESID 34 (M): CB 35.606 35.606 34.823 0.783 RESID 34 (M): H 8.770 8.770 8.399 0.371 RESID 35 (C): N 128.648 128.648 128.277 0.371 RESID 35 (C): HA 4.814 4.814 4.764 0.050 RESID 35 (C): CA 57.229 57.229 57.475 -0.246 RESID 35 (C): CB 30.413 30.413 27.427 2.986 RESID 35 (C): H 9.412 9.412 8.604 0.808 RESID 36 (P): HA 4.527 4.527 4.311 0.216 RESID 36 (P): C 175.359 175.359 176.965 -1.606 RESID 36 (P): CA 64.130 64.130 65.192 -1.062 RESID 36 (P): CB 32.327 32.327 31.913 0.413 RESID 37 (I): N 121.680 121.680 117.359 4.321 RESID 37 (I): HA 3.906 3.906 4.038 -0.132 RESID 37 (I): C 176.316 176.316 177.332 -1.016 RESID 37 (I): CA 63.160 63.160 62.695 0.465 RESID 37 (I): CB 38.333 38.333 38.404 -0.070 RESID 37 (I): H 8.802 8.802 8.264 0.538 RESID 38 (C): N 115.962 115.962 115.041 0.921 RESID 38 (C): HA 5.137 5.137 4.998 0.139 RESID 38 (C): C 175.994 175.994 176.018 -0.024 RESID 38 (C): CA 58.260 58.260 57.593 0.667 RESID 38 (C): CB 32.806 32.806 29.781 3.025 RESID 38 (C): H 8.070 8.070 8.005 0.065 RESID 39 (G): N 113.286 113.286 111.659 1.627 RESID 39 (G): C 169.495 169.495 174.266 -4.771 RESID 39 (G): CA 46.446 46.446 45.796 0.650 RESID 39 (G): H 8.113 8.113 8.067 0.046 RESID 40 (E): N 122.500 122.500 120.392 2.108 RESID 40 (E): HA 4.028 4.028 4.106 -0.078 RESID 40 (E): C 171.486 171.486 176.332 -4.846 RESID 40 (E): CA 57.719 57.719 56.160 1.559 RESID 40 (E): CB 30.434 30.434 29.021 1.413 RESID 40 (E): H 8.119 8.119 7.953 0.166 RESID 41 (R): N 120.904 120.904 124.890 -3.986 RESID 41 (R): HA 4.938 4.938 4.728 0.210 RESID 41 (R): C 173.428 173.428 175.922 -2.494 RESID 41 (R): CA 55.153 55.153 56.000 -0.847 RESID 41 (R): CB 32.810 32.810 30.877 1.933 RESID 41 (R): H 8.051 8.051 8.529 -0.478 RESID 42 (F): N 119.481 119.481 124.931 -5.450 RESID 42 (F): HA 4.688 4.688 4.896 -0.208 RESID 42 (F): CA 56.737 56.737 55.401 1.337 RESID 42 (F): CB 41.976 41.976 41.225 0.751 RESID 42 (F): H 8.856 8.856 8.371 0.485 RESID 43 (P): HA 4.789 4.789 4.198 0.591 RESID 43 (P): C 174.319 174.319 176.219 -1.900 RESID 43 (P): CA 63.666 63.666 63.518 0.148 RESID 43 (P): CB 32.803 32.803 32.296 0.507 RESID 44 (S): N 110.500 110.500 113.304 -2.804 RESID 44 (S): HA 4.601 4.601 4.741 -0.140 RESID 44 (S): C 166.956 166.956 173.606 -6.650 RESID 44 (S): CA 55.700 55.700 56.885 -1.185 RESID 44 (S): CB 67.018 67.018 65.606 1.412 RESID 44 (S): H 7.246 7.246 7.650 -0.404 RESID 45 (L): N 122.780 122.780 121.946 0.834 RESID 45 (L): HA 3.505 3.505 4.631 -1.126 RESID 45 (L): C 181.968 181.968 176.196 5.772 RESID 45 (L): CA 57.272 57.272 55.119 2.153 RESID 45 (L): CB 41.177 41.177 40.039 1.138 RESID 45 (L): H 8.272 8.272 8.932 -0.660 RESID 46 (L): N 121.552 121.552 118.658 2.894 RESID 46 (L): HA 4.034 4.034 4.536 -0.502 RESID 46 (L): C 180.359 180.359 178.075 2.284 RESID 46 (L): CA 58.636 58.636 56.424 2.212 RESID 46 (L): CB 42.115 42.115 43.383 -1.268 RESID 46 (L): H 8.289 8.289 7.664 0.625 RESID 47 (T): N 109.081 109.081 114.700 -5.619 RESID 47 (T): HA 3.980 3.980 4.216 -0.236 RESID 47 (T): C 179.649 179.649 176.297 3.352 RESID 47 (T): CA 65.057 65.057 65.161 -0.104 RESID 47 (T): CB 69.160 69.160 69.179 -0.019 RESID 47 (T): H 7.456 7.456 7.675 -0.219 RESID 48 (L): N 124.194 124.194 122.157 2.037 RESID 48 (L): HA 3.269 3.269 3.611 -0.342 RESID 48 (L): C 178.335 178.335 177.787 0.548 RESID 48 (L): CA 58.381 58.381 58.030 0.351 RESID 48 (L): CB 40.867 40.867 41.341 -0.474 RESID 48 (L): H 7.582 7.582 7.418 0.164 RESID 49 (T): N 117.072 117.072 114.313 2.759 RESID 49 (T): HA 3.645 3.645 3.826 -0.181 RESID 49 (T): C 175.471 175.471 176.700 -1.229 RESID 49 (T): CA 67.720 67.720 67.312 0.408 RESID 49 (T): CB 68.791 68.791 68.367 0.424 RESID 49 (T): H 8.558 8.558 7.947 0.611 RESID 50 (E): N 120.004 120.004 120.389 -0.385 RESID 50 (E): HA 3.929 3.929 3.951 -0.022 RESID 50 (E): C 179.081 179.081 177.851 1.230 RESID 50 (E): CA 59.130 59.130 58.882 0.248 RESID 50 (E): CB 29.684 29.684 29.588 0.096 RESID 50 (E): H 7.966 7.966 7.759 0.207 RESID 51 (H): N 117.288 117.288 118.229 -0.941 RESID 51 (H): HA 4.249 4.249 4.329 -0.080 RESID 51 (H): C 178.240 178.240 176.969 1.271 RESID 51 (H): CA 58.486 58.486 59.017 -0.531 RESID 51 (H): CB 28.064 28.064 30.128 -2.064 RESID 51 (H): H 7.377 7.377 7.475 -0.098 RESID 52 (K): N 120.729 120.729 118.656 2.073 RESID 52 (K): HA 3.678 3.678 4.006 -0.328 RESID 52 (K): C 178.361 178.361 179.109 -0.748 RESID 52 (K): CA 60.653 60.653 58.868 1.785 RESID 52 (K): CB 32.460 32.460 31.343 1.117 RESID 52 (K): H 8.572 8.572 8.284 0.288 RESID 53 (V): N 112.220 112.220 116.816 -4.596 RESID 53 (V): HA 4.099 4.099 3.920 0.179 RESID 53 (V): C 175.078 175.078 177.052 -1.974 RESID 53 (V): CA 63.440 63.440 64.869 -1.429 RESID 53 (V): CB 31.387 31.387 30.526 0.860 RESID 53 (V): H 6.940 6.940 7.700 -0.760 RESID 54 (T): N 110.466 110.466 110.978 -0.512 RESID 54 (T): HA 4.135 4.135 4.192 -0.057 RESID 54 (T): C 171.847 171.847 175.006 -3.159 RESID 54 (T): CA 63.056 63.056 62.874 0.182 RESID 54 (T): CB 69.595 69.595 68.982 0.613 RESID 54 (T): H 7.581 7.581 7.710 -0.129 N HA C CA CB H RESID 3 (S): -3.192 -0.270 -3.607 0.947 -1.123 -0.058 RESID 4 (H): -1.506 0.197 -3.833 -1.071 0.180 0.110 RESID 5 (K): 2.253 0.270 -3.069 0.896 0.458 0.387 RESID 6 (C): 1.110 -0.233 -0.141 1.690 3.250 0.293 RESID 7 (N): 1.755 0.123 -3.236 -0.851 -0.135 0.070 RESID 8 (V): 4.813 0.061 -0.807 0.188 1.912 0.969 RESID 9 (C): 1.694 0.693 -2.257 -1.295 4.485 0.452 RESID 10 (S): 3.275 0.173 -4.642 1.147 0.796 -0.482 RESID 11 (R): 1.733 -0.628 -3.245 3.837 -0.215 -0.060 RESID 12 (T): -2.753 0.288 -4.582 0.255 1.113 -0.488 RESID 13 (F): -7.680 -0.233 -2.260 -0.146 2.765 -0.048 RESID 14 (F): -3.169 0.521 -1.502 -0.835 -0.054 1.109 RESID 15 (S): 0.346 -0.099 -5.428 -0.541 2.377 -0.151 RESID 16 (E): 0.718 -1.024 2.265 1.101 -1.024 -0.177 RESID 17 (N): -1.960 -0.326 -0.147 0.591 -0.036 0.504 RESID 18 (G): 0.078 ----- -0.236 0.379 ----- -0.228 RESID 19 (L): 0.895 -0.869 -1.562 0.378 -0.785 -0.128 RESID 20 (R): 1.678 -0.130 2.630 1.654 0.523 0.691 RESID 21 (E): -0.696 -0.106 2.175 0.129 -0.043 0.042 RESID 22 (H): 0.047 -0.103 1.506 0.241 -1.594 -0.193 RESID 23 (L): 3.124 -0.449 2.670 1.460 0.062 0.800 RESID 24 (Q): -1.735 -0.144 0.517 0.068 0.124 -0.422 RESID 25 (T): 0.348 0.058 -1.967 -0.525 1.159 0.231 RESID 26 (H): -0.687 0.226 -4.524 -2.998 -2.309 -0.593 RESID 27 (R): 0.422 -0.137 -2.420 0.183 0.093 0.015 RESID 28 (G): -1.112 ----- ----- 0.784 ----- 0.229 RESID 29 (P): ----- 0.032 0.313 -0.502 0.450 ----- RESID 30 (A): -1.479 -0.193 1.272 0.623 -1.456 0.410 RESID 31 (K): -1.060 -0.238 -2.743 -0.133 0.146 -0.237 RESID 32 (H): 0.944 -0.318 -2.808 1.187 0.976 -0.010 RESID 33 (Y): -0.615 -0.106 -2.174 0.029 -0.335 -0.223 RESID 34 (M): -2.988 0.109 -2.347 0.035 0.783 0.371 RESID 35 (C): 0.371 0.050 ----- -0.246 2.986 0.808 RESID 36 (P): ----- 0.216 -1.606 -1.062 0.413 ----- RESID 37 (I): 4.321 -0.132 -1.016 0.465 -0.070 0.538 RESID 38 (C): 0.921 0.139 -0.024 0.667 3.025 0.065 RESID 39 (G): 1.627 ----- -4.771 0.650 ----- 0.046 RESID 40 (E): 2.108 -0.078 -4.846 1.559 1.413 0.166 RESID 41 (R): -3.986 0.210 -2.494 -0.847 1.933 -0.478 RESID 42 (F): -5.450 -0.208 ----- 1.337 0.751 0.485 RESID 43 (P): ----- 0.591 -1.900 0.148 0.507 ----- RESID 44 (S): -2.804 -0.140 -6.650 -1.185 1.412 -0.404 RESID 45 (L): 0.834 -1.126 5.772 2.153 1.138 -0.660 RESID 46 (L): 2.894 -0.502 2.284 2.212 -1.268 0.625 RESID 47 (T): -5.619 -0.236 3.352 -0.104 -0.019 -0.219 RESID 48 (L): 2.037 -0.342 0.548 0.351 -0.474 0.164 RESID 49 (T): 2.759 -0.181 -1.229 0.408 0.424 0.611 RESID 50 (E): -0.385 -0.022 1.230 0.248 0.096 0.207 RESID 51 (H): -0.941 -0.080 1.271 -0.531 -2.064 -0.098 RESID 52 (K): 2.073 -0.328 -0.748 1.785 1.117 0.288 RESID 53 (V): -4.596 0.179 -1.974 -1.429 0.860 -0.760 RESID 54 (T): -0.512 -0.057 -3.159 0.182 0.613 -0.129 DATA CS_STAT_INFO N RMS: 2.588 ppm Count: 50 Average Difference: 0.182 +/- 2.607 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 57 Average Difference: 0.070 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 2.889 ppm Count: 50 Average Difference: 1.319 +/- 2.596 ppm DATA CS_STAT_INFO CA RMS: 1.140 ppm Count: 53 Average Difference: -0.312 +/- 1.107 ppm DATA CS_STAT_INFO CB RMS: 1.450 ppm Count: 49 Average Difference: -0.517 +/- 1.369 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 50 Average Difference: -0.089 +/- 0.426 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.487 110.487 111.784 -1.297 RESID 2 (G): C 169.148 169.148 174.573 -5.425 RESID 2 (G): CA 45.079 45.079 45.375 -0.296 RESID 2 (G): H 8.216 8.216 8.702 -0.486 RESID 3 (S): N 114.424 114.424 122.461 -8.037 RESID 3 (S): HA 4.357 4.357 4.482 -0.125 RESID 3 (S): C 169.812 169.812 173.787 -3.975 RESID 3 (S): CA 58.382 58.382 57.715 0.667 RESID 3 (S): CB 64.088 64.088 63.266 0.822 RESID 3 (S): H 7.996 7.996 8.069 -0.073 RESID 4 (H): N 122.476 122.476 126.687 -4.211 RESID 4 (H): HA 4.608 4.608 4.266 0.342 RESID 4 (H): C 170.682 170.682 173.246 -2.564 RESID 4 (H): CA 55.362 55.362 56.201 -0.839 RESID 4 (H): CB 30.816 30.816 27.258 3.558 RESID 4 (H): H 8.315 8.315 8.138 0.177 RESID 5 (K): N 125.975 125.975 121.837 4.138 RESID 5 (K): HA 4.755 4.755 4.585 0.170 RESID 5 (K): C 172.684 172.684 175.502 -2.818 RESID 5 (K): CA 55.663 55.663 54.871 0.792 RESID 5 (K): CB 35.248 35.248 34.768 0.480 RESID 5 (K): H 8.655 8.655 7.802 0.853 RESID 6 (C): N 127.588 127.588 128.248 -0.660 RESID 6 (C): HA 4.456 4.456 4.792 -0.336 RESID 6 (C): C 175.723 175.723 175.295 0.428 RESID 6 (C): CA 60.218 60.218 57.081 3.137 RESID 6 (C): CB 29.713 29.713 25.798 3.915 RESID 6 (C): H 9.046 9.046 8.809 0.237 RESID 7 (N): N 128.450 128.450 124.912 3.538 RESID 7 (N): HA 4.608 4.608 4.431 0.177 RESID 7 (N): C 172.781 172.781 175.961 -3.180 RESID 7 (N): CA 55.018 55.018 56.257 -1.239 RESID 7 (N): CB 38.141 38.141 38.456 -0.315 RESID 7 (N): H 9.075 9.075 8.495 0.580 RESID 8 (V): N 123.473 123.473 117.321 6.152 RESID 8 (V): HA 3.805 3.805 3.714 0.091 RESID 8 (V): C 176.694 176.694 177.217 -0.523 RESID 8 (V): CA 65.026 65.026 64.892 0.134 RESID 8 (V): CB 32.962 32.962 31.763 1.199 RESID 8 (V): H 9.223 9.223 8.061 1.162 RESID 9 (C): N 118.379 118.379 113.270 5.109 RESID 9 (C): HA 5.159 5.159 4.592 0.567 RESID 9 (C): C 173.754 173.754 175.445 -1.691 RESID 9 (C): CA 58.452 58.452 58.903 -0.451 RESID 9 (C): CB 32.344 32.344 28.419 3.925 RESID 9 (C): H 8.457 8.457 8.159 0.298 RESID 10 (S): N 114.054 114.054 111.978 2.076 RESID 10 (S): HA 4.260 4.260 4.273 -0.013 RESID 10 (S): C 169.209 169.209 173.563 -4.354 RESID 10 (S): CA 61.286 61.286 59.218 2.068 RESID 10 (S): CB 62.173 62.173 62.576 -0.403 RESID 10 (S): H 7.910 7.910 8.461 -0.551 RESID 11 (R): N 122.514 122.514 121.126 1.388 RESID 11 (R): HA 4.078 4.078 4.498 -0.420 RESID 11 (R): C 172.193 172.193 175.942 -3.749 RESID 11 (R): CA 57.889 57.889 55.427 2.462 RESID 11 (R): CB 31.569 31.569 31.020 0.549 RESID 11 (R): H 8.047 8.047 7.582 0.465 RESID 12 (T): N 111.399 111.399 115.008 -3.609 RESID 12 (T): HA 4.896 4.896 4.396 0.500 RESID 12 (T): C 168.910 168.910 174.560 -5.650 RESID 12 (T): CA 60.396 60.396 60.256 0.140 RESID 12 (T): CB 71.239 71.239 70.275 0.964 RESID 12 (T): H 7.716 7.716 7.912 -0.196 RESID 13 (F): N 118.814 118.814 122.180 -3.366 RESID 13 (F): HA 4.440 4.440 4.448 -0.008 RESID 13 (F): C 173.256 173.256 174.398 -1.142 RESID 13 (F): CA 57.579 57.579 56.338 1.241 RESID 13 (F): CB 43.109 43.109 39.077 4.032 RESID 13 (F): H 8.527 8.527 8.442 0.085 RESID 14 (F): N 119.476 119.476 118.990 0.486 RESID 14 (F): HA 4.800 4.800 4.556 0.244 RESID 14 (F): C 173.255 173.255 176.049 -2.794 RESID 14 (F): CA 59.206 59.206 59.260 -0.054 RESID 14 (F): CB 39.436 39.436 39.464 -0.028 RESID 14 (F): H 8.975 8.975 8.678 0.297 RESID 15 (S): N 111.316 111.316 115.278 -3.962 RESID 15 (S): HA 4.573 4.573 4.890 -0.317 RESID 15 (S): C 169.172 169.172 175.013 -5.841 RESID 15 (S): CA 55.948 55.948 56.910 -0.962 RESID 15 (S): CB 67.029 67.029 66.587 0.442 RESID 15 (S): H 7.813 7.813 7.927 -0.114 RESID 16 (E): N 123.055 123.055 120.602 2.453 RESID 16 (E): HA 3.420 3.420 3.941 -0.521 RESID 16 (E): C 179.932 179.932 178.063 1.869 RESID 16 (E): CA 59.294 59.294 59.530 -0.236 RESID 16 (E): CB 29.038 29.038 29.470 -0.432 RESID 16 (E): H 8.755 8.755 9.104 -0.349 RESID 17 (N): N 117.537 117.537 117.341 0.196 RESID 17 (N): HA 4.285 4.285 4.661 -0.376 RESID 17 (N): C 177.403 177.403 177.649 -0.246 RESID 17 (N): CA 56.444 56.444 55.037 1.407 RESID 17 (N): CB 37.954 37.954 37.638 0.316 RESID 17 (N): H 8.548 8.548 8.557 -0.009 RESID 18 (G): N 108.587 108.587 110.227 -1.640 RESID 18 (G): C 175.491 175.491 176.451 -0.960 RESID 18 (G): CA 46.689 46.689 47.053 -0.364 RESID 18 (G): H 8.038 8.038 8.084 -0.046 RESID 19 (L): N 123.120 123.120 122.690 0.430 RESID 19 (L): HA 3.217 3.217 4.251 -1.034 RESID 19 (L): C 176.975 176.975 178.817 -1.842 RESID 19 (L): CA 57.774 57.774 57.941 -0.167 RESID 19 (L): CB 40.895 40.895 41.675 -0.780 RESID 19 (L): H 7.240 7.240 8.120 -0.880 RESID 20 (R): N 119.506 119.506 117.566 1.940 RESID 20 (R): HA 3.784 3.784 4.066 -0.282 RESID 20 (R): C 181.705 181.705 178.913 2.792 RESID 20 (R): CA 60.383 60.383 58.478 1.905 RESID 20 (R): CB 29.927 29.927 29.433 0.493 RESID 20 (R): H 8.426 8.426 7.612 0.814 RESID 21 (E): N 117.954 117.954 119.733 -1.779 RESID 21 (E): HA 3.940 3.940 4.283 -0.343 RESID 21 (E): C 180.973 180.973 179.148 1.825 RESID 21 (E): CA 59.155 59.155 59.014 0.141 RESID 21 (E): CB 29.622 29.622 29.701 -0.079 RESID 21 (E): H 7.961 7.961 8.194 -0.233 RESID 22 (H): N 119.084 119.084 120.333 -1.249 RESID 22 (H): HA 4.236 4.236 4.367 -0.131 RESID 22 (H): C 179.182 179.182 177.272 1.910 RESID 22 (H): CA 58.860 58.860 59.050 -0.190 RESID 22 (H): CB 28.259 28.259 30.003 -1.744 RESID 22 (H): H 7.434 7.434 8.104 -0.670 RESID 23 (L): N 122.153 122.153 119.534 2.619 RESID 23 (L): HA 3.765 3.765 4.279 -0.514 RESID 23 (L): C 181.265 181.265 178.829 2.436 RESID 23 (L): CA 58.587 58.587 57.945 0.642 RESID 23 (L): CB 41.840 41.840 41.951 -0.111 RESID 23 (L): H 8.835 8.835 8.239 0.596 RESID 24 (Q): N 115.740 115.740 116.468 -0.728 RESID 24 (Q): HA 4.008 4.008 4.131 -0.123 RESID 24 (Q): C 178.454 178.454 177.608 0.846 RESID 24 (Q): CA 57.970 57.970 58.403 -0.433 RESID 24 (Q): CB 28.431 28.431 28.397 0.034 RESID 24 (Q): H 7.142 7.142 7.728 -0.586 RESID 25 (T): N 109.376 109.376 111.278 -1.902 RESID 25 (T): HA 4.129 4.129 3.938 0.191 RESID 25 (T): C 173.471 173.471 174.269 -0.798 RESID 25 (T): CA 63.754 63.754 65.065 -1.311 RESID 25 (T): CB 69.467 69.467 68.211 1.256 RESID 25 (T): H 7.801 7.801 7.454 0.347 RESID 26 (H): N 118.158 118.158 117.796 0.362 RESID 26 (H): HA 4.891 4.891 4.815 0.076 RESID 26 (H): C 171.847 171.847 176.110 -4.263 RESID 26 (H): CA 55.083 55.083 56.743 -1.660 RESID 26 (H): CB 28.686 28.686 31.483 -2.797 RESID 26 (H): H 7.095 7.095 7.548 -0.453 RESID 27 (R): N 120.083 120.083 119.306 0.777 RESID 27 (R): HA 4.400 4.400 4.399 0.001 RESID 27 (R): C 175.194 175.194 177.728 -2.534 RESID 27 (R): CA 56.387 56.387 56.510 -0.123 RESID 27 (R): CB 31.260 31.260 30.744 0.516 RESID 27 (R): H 7.630 7.630 7.647 -0.017 RESID 28 (G): N 109.773 109.773 108.659 1.114 RESID 28 (G): CA 44.632 44.632 44.313 0.319 RESID 28 (G): H 8.217 8.217 8.027 0.190 RESID 29 (P): HA 4.387 4.387 4.348 0.039 RESID 29 (P): C 176.069 176.069 175.343 0.726 RESID 29 (P): CA 63.030 63.030 63.174 -0.144 RESID 29 (P): CB 32.227 32.227 31.524 0.703 RESID 30 (A): N 124.277 124.277 126.796 -2.519 RESID 30 (A): HA 4.191 4.191 4.570 -0.379 RESID 30 (A): C 177.466 177.466 176.285 1.181 RESID 30 (A): CA 52.423 52.423 50.718 1.705 RESID 30 (A): CB 19.185 19.185 21.218 -2.033 RESID 30 (A): H 8.312 8.312 8.331 -0.019 RESID 31 (K): N 120.503 120.503 124.867 -4.364 RESID 31 (K): HA 4.153 4.153 4.014 0.139 RESID 31 (K): C 173.444 173.444 175.907 -2.463 RESID 31 (K): CA 55.970 55.970 56.267 -0.297 RESID 31 (K): CB 33.189 33.189 31.493 1.696 RESID 31 (K): H 8.160 8.160 8.458 -0.298 RESID 32 (H): N 118.745 118.745 124.157 -5.412 RESID 32 (H): HA 4.642 4.642 4.636 0.006 RESID 32 (H): C 171.199 171.199 175.271 -4.072 RESID 32 (H): CA 55.641 55.641 55.517 0.124 RESID 32 (H): CB 32.293 32.293 30.550 1.743 RESID 32 (H): H 7.888 7.888 7.948 -0.060 RESID 33 (Y): N 120.158 120.158 122.791 -2.633 RESID 33 (Y): HA 4.544 4.544 4.548 -0.004 RESID 33 (Y): C 172.174 172.174 174.974 -2.800 RESID 33 (Y): CA 57.776 57.776 58.148 -0.371 RESID 33 (Y): CB 39.394 39.394 38.031 1.363 RESID 33 (Y): H 8.672 8.672 8.915 -0.243 RESID 34 (M): N 123.629 123.629 124.234 -0.605 RESID 34 (M): HA 5.113 5.113 5.070 0.043 RESID 34 (M): C 172.661 172.661 175.572 -2.911 RESID 34 (M): CA 54.285 54.285 54.109 0.176 RESID 34 (M): CB 35.606 35.606 35.293 0.313 RESID 34 (M): H 8.770 8.770 8.376 0.394 RESID 35 (C): N 128.648 128.648 127.742 0.906 RESID 35 (C): HA 4.814 4.814 4.772 0.042 RESID 35 (C): CA 57.229 57.229 57.473 -0.244 RESID 35 (C): CB 30.413 30.413 27.574 2.839 RESID 35 (C): H 9.412 9.412 8.585 0.827 RESID 36 (P): HA 4.527 4.527 4.352 0.175 RESID 36 (P): C 175.359 175.359 176.933 -1.574 RESID 36 (P): CA 64.130 64.130 64.920 -0.790 RESID 36 (P): CB 32.327 32.327 32.020 0.307 RESID 37 (I): N 121.680 121.680 117.649 4.031 RESID 37 (I): HA 3.906 3.906 3.969 -0.063 RESID 37 (I): C 176.316 176.316 177.326 -1.010 RESID 37 (I): CA 63.160 63.160 62.889 0.271 RESID 37 (I): CB 38.333 38.333 38.510 -0.177 RESID 37 (I): H 8.802 8.802 7.756 1.046 RESID 38 (C): N 115.962 115.962 113.986 1.976 RESID 38 (C): HA 5.137 5.137 4.900 0.237 RESID 38 (C): C 175.994 175.994 175.460 0.534 RESID 38 (C): CA 58.260 58.260 56.737 1.523 RESID 38 (C): CB 32.806 32.806 28.518 4.288 RESID 38 (C): H 8.070 8.070 8.133 -0.063 RESID 39 (G): N 113.286 113.286 110.906 2.380 RESID 39 (G): C 169.495 169.495 174.475 -4.980 RESID 39 (G): CA 46.446 46.446 45.922 0.524 RESID 39 (G): H 8.113 8.113 7.895 0.218 RESID 40 (E): N 122.500 122.500 119.770 2.730 RESID 40 (E): HA 4.028 4.028 4.009 0.019 RESID 40 (E): C 171.486 171.486 176.378 -4.892 RESID 40 (E): CA 57.719 57.719 56.388 1.331 RESID 40 (E): CB 30.434 30.434 29.084 1.350 RESID 40 (E): H 8.119 8.119 8.338 -0.219 RESID 41 (R): N 120.904 120.904 124.629 -3.725 RESID 41 (R): HA 4.938 4.938 4.136 0.802 RESID 41 (R): C 173.428 173.428 175.657 -2.229 RESID 41 (R): CA 55.153 55.153 56.765 -1.612 RESID 41 (R): CB 32.810 32.810 30.813 1.997 RESID 41 (R): H 8.051 8.051 8.524 -0.473 RESID 42 (F): N 119.481 119.481 124.157 -4.676 RESID 42 (F): HA 4.688 4.688 4.982 -0.294 RESID 42 (F): CA 56.737 56.737 55.140 1.597 RESID 42 (F): CB 41.976 41.976 40.933 1.043 RESID 42 (F): H 8.856 8.856 8.523 0.333 RESID 43 (P): HA 4.789 4.789 4.428 0.361 RESID 43 (P): C 174.319 174.319 176.773 -2.454 RESID 43 (P): CA 63.666 63.666 64.068 -0.402 RESID 43 (P): CB 32.803 32.803 32.358 0.445 RESID 44 (S): N 110.500 110.500 111.886 -1.386 RESID 44 (S): HA 4.601 4.601 4.947 -0.346 RESID 44 (S): C 166.956 166.956 173.736 -6.780 RESID 44 (S): CA 55.700 55.700 57.332 -1.632 RESID 44 (S): CB 67.018 67.018 66.172 0.846 RESID 44 (S): H 7.246 7.246 7.650 -0.404 RESID 45 (L): N 122.780 122.780 120.228 2.552 RESID 45 (L): HA 3.505 3.505 4.286 -0.781 RESID 45 (L): C 181.968 181.968 175.357 6.611 RESID 45 (L): CA 57.272 57.272 55.122 2.150 RESID 45 (L): CB 41.177 41.177 39.368 1.808 RESID 45 (L): H 8.272 8.272 8.701 -0.429 RESID 46 (L): N 121.552 121.552 120.012 1.540 RESID 46 (L): HA 4.034 4.034 4.531 -0.497 RESID 46 (L): C 180.359 180.359 178.555 1.804 RESID 46 (L): CA 58.636 58.636 56.917 1.719 RESID 46 (L): CB 42.115 42.115 42.119 -0.004 RESID 46 (L): H 8.289 8.289 7.671 0.618 RESID 47 (T): N 109.081 109.081 114.279 -5.198 RESID 47 (T): HA 3.980 3.980 4.120 -0.140 RESID 47 (T): C 179.649 179.649 176.324 3.325 RESID 47 (T): CA 65.057 65.057 65.184 -0.127 RESID 47 (T): CB 69.160 69.160 68.797 0.363 RESID 47 (T): H 7.456 7.456 7.682 -0.226 RESID 48 (L): N 124.194 124.194 122.385 1.809 RESID 48 (L): HA 3.269 3.269 3.604 -0.335 RESID 48 (L): C 178.335 178.335 178.235 0.100 RESID 48 (L): CA 58.381 58.381 58.053 0.328 RESID 48 (L): CB 40.867 40.867 41.516 -0.649 RESID 48 (L): H 7.582 7.582 7.340 0.242 RESID 49 (T): N 117.072 117.072 115.273 1.799 RESID 49 (T): HA 3.645 3.645 3.827 -0.182 RESID 49 (T): C 175.471 175.471 176.633 -1.162 RESID 49 (T): CA 67.720 67.720 67.119 0.601 RESID 49 (T): CB 68.791 68.791 68.488 0.303 RESID 49 (T): H 8.558 8.558 8.009 0.549 RESID 50 (E): N 120.004 120.004 121.035 -1.031 RESID 50 (E): HA 3.929 3.929 3.902 0.027 RESID 50 (E): C 179.081 179.081 178.888 0.193 RESID 50 (E): CA 59.130 59.130 59.284 -0.154 RESID 50 (E): CB 29.684 29.684 29.542 0.142 RESID 50 (E): H 7.966 7.966 7.818 0.148 RESID 51 (H): N 117.288 117.288 119.349 -2.061 RESID 51 (H): HA 4.249 4.249 4.212 0.037 RESID 51 (H): C 178.240 178.240 176.243 1.997 RESID 51 (H): CA 58.486 58.486 58.964 -0.478 RESID 51 (H): CB 28.064 28.064 29.847 -1.783 RESID 51 (H): H 7.377 7.377 7.785 -0.408 RESID 52 (K): N 120.729 120.729 117.920 2.809 RESID 52 (K): HA 3.678 3.678 4.175 -0.497 RESID 52 (K): C 178.361 178.361 179.439 -1.078 RESID 52 (K): CA 60.653 60.653 59.048 1.605 RESID 52 (K): CB 32.460 32.460 32.600 -0.140 RESID 52 (K): H 8.572 8.572 7.798 0.774 RESID 53 (V): N 112.220 112.220 116.925 -4.705 RESID 53 (V): HA 4.099 4.099 3.995 0.104 RESID 53 (V): C 175.078 175.078 177.143 -2.065 RESID 53 (V): CA 63.440 63.440 65.335 -1.895 RESID 53 (V): CB 31.387 31.387 31.304 0.083 RESID 53 (V): H 6.940 6.940 7.979 -1.039 RESID 54 (T): N 110.466 110.466 110.914 -0.448 RESID 54 (T): HA 4.135 4.135 4.359 -0.224 RESID 54 (T): C 171.847 171.847 174.873 -3.026 RESID 54 (T): CA 63.056 63.056 61.570 1.486 RESID 54 (T): CB 69.595 69.595 68.837 0.758 RESID 54 (T): H 7.581 7.581 7.624 -0.043 N HA C CA CB H RESID 3 (S): -8.037 -0.125 -3.975 0.667 0.822 -0.073 RESID 4 (H): -4.211 0.342 -2.564 -0.839 3.558 0.177 RESID 5 (K): 4.138 0.170 -2.818 0.792 0.480 0.853 RESID 6 (C): -0.660 -0.336 0.428 3.137 3.915 0.237 RESID 7 (N): 3.538 0.177 -3.180 -1.239 -0.315 0.580 RESID 8 (V): 6.152 0.091 -0.523 0.134 1.199 1.162 RESID 9 (C): 5.109 0.567 -1.691 -0.451 3.925 0.298 RESID 10 (S): 2.076 -0.013 -4.354 2.068 -0.403 -0.551 RESID 11 (R): 1.388 -0.420 -3.749 2.462 0.549 0.465 RESID 12 (T): -3.609 0.500 -5.650 0.140 0.964 -0.196 RESID 13 (F): -3.366 -0.008 -1.142 1.241 4.032 0.085 RESID 14 (F): 0.486 0.244 -2.794 -0.054 -0.028 0.297 RESID 15 (S): -3.962 -0.317 -5.841 -0.962 0.442 -0.114 RESID 16 (E): 2.453 -0.521 1.869 -0.236 -0.432 -0.349 RESID 17 (N): 0.196 -0.376 -0.246 1.407 0.316 -0.009 RESID 18 (G): -1.640 ----- -0.960 -0.364 ----- -0.046 RESID 19 (L): 0.430 -1.034 -1.842 -0.167 -0.780 -0.880 RESID 20 (R): 1.940 -0.282 2.792 1.905 0.493 0.814 RESID 21 (E): -1.779 -0.343 1.825 0.141 -0.079 -0.233 RESID 22 (H): -1.249 -0.131 1.910 -0.190 -1.744 -0.670 RESID 23 (L): 2.619 -0.514 2.436 0.642 -0.111 0.596 RESID 24 (Q): -0.728 -0.123 0.846 -0.433 0.034 -0.586 RESID 25 (T): -1.902 0.191 -0.798 -1.311 1.256 0.347 RESID 26 (H): 0.362 0.076 -4.263 -1.660 -2.797 -0.453 RESID 27 (R): 0.777 0.001 -2.534 -0.123 0.516 -0.017 RESID 28 (G): 1.114 ----- ----- 0.319 ----- 0.190 RESID 29 (P): ----- 0.039 0.726 -0.144 0.703 ----- RESID 30 (A): -2.519 -0.379 1.181 1.705 -2.033 -0.019 RESID 31 (K): -4.364 0.139 -2.463 -0.297 1.696 -0.298 RESID 32 (H): -5.412 0.006 -4.072 0.124 1.743 -0.060 RESID 33 (Y): -2.633 -0.004 -2.800 -0.371 1.363 -0.243 RESID 34 (M): -0.605 0.043 -2.911 0.176 0.313 0.394 RESID 35 (C): 0.906 0.042 ----- -0.244 2.839 0.827 RESID 36 (P): ----- 0.175 -1.574 -0.790 0.307 ----- RESID 37 (I): 4.031 -0.063 -1.010 0.271 -0.177 1.046 RESID 38 (C): 1.976 0.237 0.534 1.523 4.288 -0.063 RESID 39 (G): 2.380 ----- -4.980 0.524 ----- 0.218 RESID 40 (E): 2.730 0.019 -4.892 1.331 1.350 -0.219 RESID 41 (R): -3.725 0.802 -2.229 -1.612 1.997 -0.473 RESID 42 (F): -4.676 -0.294 ----- 1.597 1.043 0.333 RESID 43 (P): ----- 0.361 -2.454 -0.402 0.445 ----- RESID 44 (S): -1.386 -0.346 -6.780 -1.632 0.846 -0.404 RESID 45 (L): 2.552 -0.781 6.611 2.150 1.808 -0.429 RESID 46 (L): 1.540 -0.497 1.804 1.719 -0.004 0.618 RESID 47 (T): -5.198 -0.140 3.325 -0.127 0.363 -0.226 RESID 48 (L): 1.809 -0.335 0.100 0.328 -0.649 0.242 RESID 49 (T): 1.799 -0.182 -1.162 0.601 0.303 0.549 RESID 50 (E): -1.031 0.027 0.193 -0.154 0.142 0.148 RESID 51 (H): -2.061 0.037 1.997 -0.478 -1.783 -0.408 RESID 52 (K): 2.809 -0.497 -1.078 1.605 -0.140 0.774 RESID 53 (V): -4.705 0.104 -2.065 -1.895 0.083 -1.039 RESID 54 (T): -0.448 -0.224 -3.026 1.486 0.758 -0.043 DATA CS_STAT_INFO N RMS: 3.055 ppm Count: 50 Average Difference: 0.318 +/- 3.069 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 57 Average Difference: 0.073 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 3.047 ppm Count: 50 Average Difference: 1.385 +/- 2.741 ppm DATA CS_STAT_INFO CA RMS: 1.152 ppm Count: 53 Average Difference: -0.259 +/- 1.133 ppm DATA CS_STAT_INFO CB RMS: 1.642 ppm Count: 49 Average Difference: -0.682 +/- 1.509 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 50 Average Difference: -0.053 +/- 0.495 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.487 110.487 111.186 -0.699 RESID 2 (G): C 169.148 169.148 173.412 -4.264 RESID 2 (G): CA 45.079 45.079 44.183 0.896 RESID 2 (G): H 8.216 8.216 8.430 -0.214 RESID 3 (S): N 114.424 114.424 116.283 -1.859 RESID 3 (S): HA 4.357 4.357 4.588 -0.231 RESID 3 (S): C 169.812 169.812 173.282 -3.470 RESID 3 (S): CA 58.382 58.382 58.190 0.192 RESID 3 (S): CB 64.088 64.088 64.870 -0.782 RESID 3 (S): H 7.996 7.996 8.322 -0.326 RESID 4 (H): N 122.476 122.476 125.679 -3.203 RESID 4 (H): HA 4.608 4.608 4.348 0.260 RESID 4 (H): C 170.682 170.682 173.905 -3.223 RESID 4 (H): CA 55.362 55.362 56.377 -1.015 RESID 4 (H): CB 30.816 30.816 28.831 1.985 RESID 4 (H): H 8.315 8.315 8.690 -0.375 RESID 5 (K): N 125.975 125.975 122.174 3.801 RESID 5 (K): HA 4.755 4.755 4.737 0.018 RESID 5 (K): C 172.684 172.684 175.932 -3.248 RESID 5 (K): CA 55.663 55.663 54.726 0.937 RESID 5 (K): CB 35.248 35.248 35.852 -0.605 RESID 5 (K): H 8.655 8.655 7.779 0.876 RESID 6 (C): N 127.588 127.588 127.101 0.487 RESID 6 (C): HA 4.456 4.456 4.534 -0.078 RESID 6 (C): C 175.723 175.723 175.469 0.254 RESID 6 (C): CA 60.218 60.218 58.050 2.168 RESID 6 (C): CB 29.713 29.713 25.266 4.447 RESID 6 (C): H 9.046 9.046 9.331 -0.285 RESID 7 (N): N 128.450 128.450 117.957 10.493 RESID 7 (N): HA 4.608 4.608 4.336 0.272 RESID 7 (N): C 172.781 172.781 175.458 -2.677 RESID 7 (N): CA 55.018 55.018 55.651 -0.633 RESID 7 (N): CB 38.141 38.141 36.304 1.837 RESID 7 (N): H 9.075 9.075 8.732 0.343 RESID 8 (V): N 123.473 123.473 121.680 1.793 RESID 8 (V): HA 3.805 3.805 3.731 0.074 RESID 8 (V): C 176.694 176.694 177.913 -1.219 RESID 8 (V): CA 65.026 65.026 65.017 0.009 RESID 8 (V): CB 32.962 32.962 31.759 1.203 RESID 8 (V): H 9.223 9.223 8.104 1.119 RESID 9 (C): N 118.379 118.379 115.632 2.747 RESID 9 (C): HA 5.159 5.159 4.375 0.784 RESID 9 (C): C 173.754 173.754 174.450 -0.696 RESID 9 (C): CA 58.452 58.452 60.093 -1.641 RESID 9 (C): CB 32.344 32.344 27.383 4.961 RESID 9 (C): H 8.457 8.457 8.029 0.428 RESID 10 (S): N 114.054 114.054 113.755 0.299 RESID 10 (S): HA 4.260 4.260 4.196 0.064 RESID 10 (S): C 169.209 169.209 173.970 -4.761 RESID 10 (S): CA 61.286 61.286 59.246 2.039 RESID 10 (S): CB 62.173 62.173 62.531 -0.358 RESID 10 (S): H 7.910 7.910 7.877 0.033 RESID 11 (R): N 122.514 122.514 121.181 1.333 RESID 11 (R): HA 4.078 4.078 4.541 -0.463 RESID 11 (R): C 172.193 172.193 175.988 -3.795 RESID 11 (R): CA 57.889 57.889 56.303 1.586 RESID 11 (R): CB 31.569 31.569 31.662 -0.093 RESID 11 (R): H 8.047 8.047 8.292 -0.245 RESID 12 (T): N 111.399 111.399 110.130 1.269 RESID 12 (T): HA 4.896 4.896 4.361 0.535 RESID 12 (T): C 168.910 168.910 172.474 -3.564 RESID 12 (T): CA 60.396 60.396 61.540 -1.144 RESID 12 (T): CB 71.239 71.239 70.270 0.969 RESID 12 (T): H 7.716 7.716 7.920 -0.204 RESID 13 (F): N 118.814 118.814 116.804 2.010 RESID 13 (F): HA 4.440 4.440 5.001 -0.561 RESID 13 (F): C 173.256 173.256 174.582 -1.326 RESID 13 (F): CA 57.579 57.579 57.310 0.268 RESID 13 (F): CB 43.109 43.109 40.215 2.894 RESID 13 (F): H 8.527 8.527 7.725 0.802 RESID 14 (F): N 119.476 119.476 121.852 -2.376 RESID 14 (F): HA 4.800 4.800 4.456 0.344 RESID 14 (F): C 173.255 173.255 175.096 -1.841 RESID 14 (F): CA 59.206 59.206 59.923 -0.717 RESID 14 (F): CB 39.436 39.436 39.559 -0.123 RESID 14 (F): H 8.975 8.975 8.486 0.489 RESID 15 (S): N 111.316 111.316 112.331 -1.015 RESID 15 (S): HA 4.573 4.573 4.642 -0.069 RESID 15 (S): C 169.172 169.172 174.717 -5.545 RESID 15 (S): CA 55.948 55.948 57.351 -1.403 RESID 15 (S): CB 67.029 67.029 65.442 1.587 RESID 15 (S): H 7.813 7.813 7.903 -0.090 RESID 16 (E): N 123.055 123.055 120.974 2.081 RESID 16 (E): HA 3.420 3.420 3.964 -0.544 RESID 16 (E): C 179.932 179.932 178.536 1.396 RESID 16 (E): CA 59.294 59.294 59.773 -0.479 RESID 16 (E): CB 29.038 29.038 29.241 -0.203 RESID 16 (E): H 8.755 8.755 8.969 -0.214 RESID 17 (N): N 117.537 117.537 117.068 0.469 RESID 17 (N): HA 4.285 4.285 4.619 -0.334 RESID 17 (N): C 177.403 177.403 177.921 -0.518 RESID 17 (N): CA 56.444 56.444 55.229 1.215 RESID 17 (N): CB 37.954 37.954 37.790 0.164 RESID 17 (N): H 8.548 8.548 8.625 -0.077 RESID 18 (G): N 108.587 108.587 110.174 -1.587 RESID 18 (G): C 175.491 175.491 176.378 -0.887 RESID 18 (G): CA 46.689 46.689 47.103 -0.414 RESID 18 (G): H 8.038 8.038 8.216 -0.178 RESID 19 (L): N 123.120 123.120 123.090 0.030 RESID 19 (L): HA 3.217 3.217 4.224 -1.007 RESID 19 (L): C 176.975 176.975 179.132 -2.157 RESID 19 (L): CA 57.774 57.774 57.880 -0.106 RESID 19 (L): CB 40.895 40.895 41.743 -0.848 RESID 19 (L): H 7.240 7.240 8.160 -0.920 RESID 20 (R): N 119.506 119.506 117.688 1.818 RESID 20 (R): HA 3.784 3.784 4.018 -0.234 RESID 20 (R): C 181.705 181.705 178.819 2.886 RESID 20 (R): CA 60.383 60.383 59.508 0.875 RESID 20 (R): CB 29.927 29.927 29.952 -0.025 RESID 20 (R): H 8.426 8.426 7.790 0.636 RESID 21 (E): N 117.954 117.954 118.949 -0.995 RESID 21 (E): HA 3.940 3.940 4.095 -0.155 RESID 21 (E): C 180.973 180.973 179.356 1.617 RESID 21 (E): CA 59.155 59.155 59.121 0.034 RESID 21 (E): CB 29.622 29.622 29.564 0.059 RESID 21 (E): H 7.961 7.961 8.131 -0.170 RESID 22 (H): N 119.084 119.084 119.388 -0.304 RESID 22 (H): HA 4.236 4.236 4.423 -0.187 RESID 22 (H): C 179.182 179.182 177.382 1.800 RESID 22 (H): CA 58.860 58.860 58.541 0.319 RESID 22 (H): CB 28.259 28.259 29.967 -1.708 RESID 22 (H): H 7.434 7.434 7.751 -0.317 RESID 23 (L): N 122.153 122.153 120.316 1.837 RESID 23 (L): HA 3.765 3.765 4.179 -0.414 RESID 23 (L): C 181.265 181.265 178.404 2.861 RESID 23 (L): CA 58.587 58.587 57.206 1.381 RESID 23 (L): CB 41.840 41.840 41.657 0.183 RESID 23 (L): H 8.835 8.835 7.783 1.052 RESID 24 (Q): N 115.740 115.740 116.983 -1.243 RESID 24 (Q): HA 4.008 4.008 3.964 0.044 RESID 24 (Q): C 178.454 178.454 177.558 0.896 RESID 24 (Q): CA 57.970 57.970 58.548 -0.578 RESID 24 (Q): CB 28.431 28.431 28.314 0.117 RESID 24 (Q): H 7.142 7.142 7.783 -0.641 RESID 25 (T): N 109.376 109.376 109.442 -0.066 RESID 25 (T): HA 4.129 4.129 3.985 0.144 RESID 25 (T): C 173.471 173.471 174.177 -0.706 RESID 25 (T): CA 63.754 63.754 63.567 0.187 RESID 25 (T): CB 69.467 69.467 68.182 1.285 RESID 25 (T): H 7.801 7.801 7.353 0.448 RESID 26 (H): N 118.158 118.158 117.860 0.298 RESID 26 (H): HA 4.891 4.891 4.807 0.084 RESID 26 (H): C 171.847 171.847 175.613 -3.766 RESID 26 (H): CA 55.083 55.083 56.747 -1.664 RESID 26 (H): CB 28.686 28.686 31.113 -2.427 RESID 26 (H): H 7.095 7.095 7.579 -0.484 RESID 27 (R): N 120.083 120.083 121.640 -1.557 RESID 27 (R): HA 4.400 4.400 4.166 0.234 RESID 27 (R): C 175.194 175.194 176.984 -1.790 RESID 27 (R): CA 56.387 56.387 57.857 -1.470 RESID 27 (R): CB 31.260 31.260 30.925 0.335 RESID 27 (R): H 7.630 7.630 7.831 -0.201 RESID 28 (G): N 109.773 109.773 107.027 2.746 RESID 28 (G): CA 44.632 44.632 44.279 0.353 RESID 28 (G): H 8.217 8.217 7.706 0.511 RESID 29 (P): HA 4.387 4.387 4.498 -0.111 RESID 29 (P): C 176.069 176.069 175.406 0.663 RESID 29 (P): CA 63.030 63.030 62.535 0.495 RESID 29 (P): CB 32.227 32.227 33.519 -1.292 RESID 30 (A): N 124.277 124.277 121.139 3.138 RESID 30 (A): HA 4.191 4.191 4.349 -0.158 RESID 30 (A): C 177.466 177.466 177.109 0.357 RESID 30 (A): CA 52.423 52.423 51.028 1.395 RESID 30 (A): CB 19.185 19.185 18.762 0.423 RESID 30 (A): H 8.312 8.312 8.151 0.161 RESID 31 (K): N 120.503 120.503 120.003 0.500 RESID 31 (K): HA 4.153 4.153 4.082 0.070 RESID 31 (K): C 173.444 173.444 177.682 -4.238 RESID 31 (K): CA 55.970 55.970 56.381 -0.411 RESID 31 (K): CB 33.189 33.189 32.604 0.585 RESID 31 (K): H 8.160 8.160 7.647 0.513 RESID 32 (H): N 118.745 118.745 123.401 -4.656 RESID 32 (H): HA 4.642 4.642 4.427 0.215 RESID 32 (H): C 171.199 171.199 175.526 -4.327 RESID 32 (H): CA 55.641 55.641 57.700 -2.059 RESID 32 (H): CB 32.293 32.293 30.263 2.030 RESID 32 (H): H 7.888 7.888 8.731 -0.843 RESID 33 (Y): N 120.158 120.158 118.018 2.140 RESID 33 (Y): HA 4.544 4.544 4.691 -0.147 RESID 33 (Y): C 172.174 172.174 174.223 -2.049 RESID 33 (Y): CA 57.776 57.776 57.543 0.233 RESID 33 (Y): CB 39.394 39.394 40.255 -0.861 RESID 33 (Y): H 8.672 8.672 7.832 0.840 RESID 34 (M): N 123.629 123.629 127.703 -4.074 RESID 34 (M): HA 5.113 5.113 4.780 0.333 RESID 34 (M): C 172.661 172.661 175.143 -2.482 RESID 34 (M): CA 54.285 54.285 54.664 -0.379 RESID 34 (M): CB 35.606 35.606 33.626 1.980 RESID 34 (M): H 8.770 8.770 8.302 0.468 RESID 35 (C): N 128.648 128.648 129.069 -0.421 RESID 35 (C): HA 4.814 4.814 4.768 0.046 RESID 35 (C): CA 57.229 57.229 57.460 -0.231 RESID 35 (C): CB 30.413 30.413 27.564 2.849 RESID 35 (C): H 9.412 9.412 9.184 0.228 RESID 36 (P): HA 4.527 4.527 4.303 0.224 RESID 36 (P): C 175.359 175.359 176.872 -1.513 RESID 36 (P): CA 64.130 64.130 64.998 -0.868 RESID 36 (P): CB 32.327 32.327 31.888 0.439 RESID 37 (I): N 121.680 121.680 116.752 4.928 RESID 37 (I): HA 3.906 3.906 3.983 -0.077 RESID 37 (I): C 176.316 176.316 177.576 -1.260 RESID 37 (I): CA 63.160 63.160 62.569 0.591 RESID 37 (I): CB 38.333 38.333 38.117 0.216 RESID 37 (I): H 8.802 8.802 8.327 0.475 RESID 38 (C): N 115.962 115.962 115.641 0.321 RESID 38 (C): HA 5.137 5.137 4.866 0.271 RESID 38 (C): C 175.994 175.994 176.209 -0.215 RESID 38 (C): CA 58.260 58.260 58.505 -0.245 RESID 38 (C): CB 32.806 32.806 30.354 2.452 RESID 38 (C): H 8.070 8.070 8.370 -0.300 RESID 39 (G): N 113.286 113.286 112.336 0.950 RESID 39 (G): C 169.495 169.495 174.031 -4.536 RESID 39 (G): CA 46.446 46.446 45.608 0.838 RESID 39 (G): H 8.113 8.113 8.329 -0.216 RESID 40 (E): N 122.500 122.500 119.083 3.417 RESID 40 (E): HA 4.028 4.028 4.068 -0.040 RESID 40 (E): C 171.486 171.486 175.598 -4.112 RESID 40 (E): CA 57.719 57.719 56.260 1.459 RESID 40 (E): CB 30.434 30.434 30.265 0.169 RESID 40 (E): H 8.119 8.119 7.737 0.382 RESID 41 (R): N 120.904 120.904 119.850 1.054 RESID 41 (R): HA 4.938 4.938 4.283 0.655 RESID 41 (R): C 173.428 173.428 175.067 -1.639 RESID 41 (R): CA 55.153 55.153 54.582 0.571 RESID 41 (R): CB 32.810 32.810 29.768 3.042 RESID 41 (R): H 8.051 8.051 8.348 -0.297 RESID 42 (F): N 119.481 119.481 123.738 -4.257 RESID 42 (F): HA 4.688 4.688 4.954 -0.266 RESID 42 (F): CA 56.737 56.737 54.401 2.336 RESID 42 (F): CB 41.976 41.976 39.842 2.134 RESID 42 (F): H 8.856 8.856 8.277 0.579 RESID 43 (P): HA 4.789 4.789 4.231 0.558 RESID 43 (P): C 174.319 174.319 176.679 -2.360 RESID 43 (P): CA 63.666 63.666 64.529 -0.863 RESID 43 (P): CB 32.803 32.803 32.065 0.738 RESID 44 (S): N 110.500 110.500 111.594 -1.094 RESID 44 (S): HA 4.601 4.601 4.723 -0.122 RESID 44 (S): C 166.956 166.956 173.390 -6.434 RESID 44 (S): CA 55.700 55.700 56.996 -1.296 RESID 44 (S): CB 67.018 67.018 64.849 2.169 RESID 44 (S): H 7.246 7.246 7.524 -0.278 RESID 45 (L): N 122.780 122.780 124.823 -2.043 RESID 45 (L): HA 3.505 3.505 4.509 -1.004 RESID 45 (L): C 181.968 181.968 175.055 6.913 RESID 45 (L): CA 57.272 57.272 55.270 2.002 RESID 45 (L): CB 41.177 41.177 40.480 0.697 RESID 45 (L): H 8.272 8.272 8.915 -0.643 RESID 46 (L): N 121.552 121.552 117.868 3.684 RESID 46 (L): HA 4.034 4.034 4.639 -0.605 RESID 46 (L): C 180.359 180.359 178.086 2.273 RESID 46 (L): CA 58.636 58.636 56.171 2.465 RESID 46 (L): CB 42.115 42.115 43.341 -1.226 RESID 46 (L): H 8.289 8.289 7.719 0.570 RESID 47 (T): N 109.081 109.081 115.399 -6.318 RESID 47 (T): HA 3.980 3.980 4.002 -0.022 RESID 47 (T): C 179.649 179.649 176.418 3.231 RESID 47 (T): CA 65.057 65.057 65.863 -0.806 RESID 47 (T): CB 69.160 69.160 68.430 0.730 RESID 47 (T): H 7.456 7.456 7.934 -0.478 RESID 48 (L): N 124.194 124.194 121.909 2.285 RESID 48 (L): HA 3.269 3.269 3.338 -0.069 RESID 48 (L): C 178.335 178.335 177.706 0.629 RESID 48 (L): CA 58.381 58.381 58.398 -0.017 RESID 48 (L): CB 40.867 40.867 40.675 0.192 RESID 48 (L): H 7.582 7.582 7.679 -0.097 RESID 49 (T): N 117.072 117.072 114.181 2.891 RESID 49 (T): HA 3.645 3.645 3.858 -0.213 RESID 49 (T): C 175.471 175.471 176.876 -1.405 RESID 49 (T): CA 67.720 67.720 66.702 1.018 RESID 49 (T): CB 68.791 68.791 68.328 0.463 RESID 49 (T): H 8.558 8.558 7.302 1.256 RESID 50 (E): N 120.004 120.004 119.990 0.014 RESID 50 (E): HA 3.929 3.929 4.062 -0.133 RESID 50 (E): C 179.081 179.081 178.398 0.683 RESID 50 (E): CA 59.130 59.130 58.646 0.484 RESID 50 (E): CB 29.684 29.684 29.298 0.386 RESID 50 (E): H 7.966 7.966 7.786 0.180 RESID 51 (H): N 117.288 117.288 119.423 -2.135 RESID 51 (H): HA 4.249 4.249 4.369 -0.120 RESID 51 (H): C 178.240 178.240 177.163 1.077 RESID 51 (H): CA 58.486 58.486 59.140 -0.654 RESID 51 (H): CB 28.064 28.064 30.256 -2.192 RESID 51 (H): H 7.377 7.377 7.856 -0.479 RESID 52 (K): N 120.729 120.729 119.185 1.544 RESID 52 (K): HA 3.678 3.678 3.963 -0.285 RESID 52 (K): C 178.361 178.361 178.810 -0.449 RESID 52 (K): CA 60.653 60.653 59.369 1.284 RESID 52 (K): CB 32.460 32.460 31.741 0.720 RESID 52 (K): H 8.572 8.572 8.292 0.280 RESID 53 (V): N 112.220 112.220 114.681 -2.461 RESID 53 (V): HA 4.099 4.099 3.833 0.266 RESID 53 (V): C 175.078 175.078 177.061 -1.983 RESID 53 (V): CA 63.440 63.440 64.483 -1.043 RESID 53 (V): CB 31.387 31.387 31.367 0.020 RESID 53 (V): H 6.940 6.940 7.788 -0.848 RESID 54 (T): N 110.466 110.466 110.099 0.367 RESID 54 (T): HA 4.135 4.135 4.170 -0.035 RESID 54 (T): C 171.847 171.847 175.315 -3.468 RESID 54 (T): CA 63.056 63.056 62.316 0.740 RESID 54 (T): CB 69.595 69.595 69.000 0.595 RESID 54 (T): H 7.581 7.581 7.722 -0.141 N HA C CA CB H RESID 3 (S): -1.859 -0.231 -3.470 0.192 -0.782 -0.326 RESID 4 (H): -3.203 0.260 -3.223 -1.015 1.985 -0.375 RESID 5 (K): 3.801 0.018 -3.248 0.937 -0.605 0.876 RESID 6 (C): 0.487 -0.078 0.254 2.168 4.447 -0.285 RESID 7 (N): 10.493 0.272 -2.677 -0.633 1.837 0.343 RESID 8 (V): 1.793 0.074 -1.219 0.009 1.203 1.119 RESID 9 (C): 2.747 0.784 -0.696 -1.641 4.961 0.428 RESID 10 (S): 0.299 0.064 -4.761 2.039 -0.358 0.033 RESID 11 (R): 1.333 -0.463 -3.795 1.586 -0.093 -0.245 RESID 12 (T): 1.269 0.535 -3.564 -1.144 0.969 -0.204 RESID 13 (F): 2.010 -0.561 -1.326 0.268 2.894 0.802 RESID 14 (F): -2.376 0.344 -1.841 -0.717 -0.123 0.489 RESID 15 (S): -1.015 -0.069 -5.545 -1.403 1.587 -0.090 RESID 16 (E): 2.081 -0.544 1.396 -0.479 -0.203 -0.214 RESID 17 (N): 0.469 -0.334 -0.518 1.215 0.164 -0.077 RESID 18 (G): -1.587 ----- -0.887 -0.414 ----- -0.178 RESID 19 (L): 0.030 -1.007 -2.157 -0.106 -0.848 -0.920 RESID 20 (R): 1.818 -0.234 2.886 0.875 -0.025 0.636 RESID 21 (E): -0.995 -0.155 1.617 0.034 0.059 -0.170 RESID 22 (H): -0.304 -0.187 1.800 0.319 -1.708 -0.317 RESID 23 (L): 1.837 -0.414 2.861 1.381 0.183 1.052 RESID 24 (Q): -1.243 0.044 0.896 -0.578 0.117 -0.641 RESID 25 (T): -0.066 0.144 -0.706 0.187 1.285 0.448 RESID 26 (H): 0.298 0.084 -3.766 -1.664 -2.427 -0.484 RESID 27 (R): -1.557 0.234 -1.790 -1.470 0.335 -0.201 RESID 28 (G): 2.746 ----- ----- 0.353 ----- 0.511 RESID 29 (P): ----- -0.111 0.663 0.495 -1.292 ----- RESID 30 (A): 3.138 -0.158 0.357 1.395 0.423 0.161 RESID 31 (K): 0.500 0.070 -4.238 -0.411 0.585 0.513 RESID 32 (H): -4.656 0.215 -4.327 -2.059 2.030 -0.843 RESID 33 (Y): 2.140 -0.147 -2.049 0.233 -0.861 0.840 RESID 34 (M): -4.074 0.333 -2.482 -0.379 1.980 0.468 RESID 35 (C): -0.421 0.046 ----- -0.231 2.849 0.228 RESID 36 (P): ----- 0.224 -1.513 -0.868 0.439 ----- RESID 37 (I): 4.928 -0.077 -1.260 0.591 0.216 0.475 RESID 38 (C): 0.321 0.271 -0.215 -0.245 2.452 -0.300 RESID 39 (G): 0.950 ----- -4.536 0.838 ----- -0.216 RESID 40 (E): 3.417 -0.040 -4.112 1.459 0.169 0.382 RESID 41 (R): 1.054 0.655 -1.639 0.571 3.042 -0.297 RESID 42 (F): -4.257 -0.266 ----- 2.336 2.134 0.579 RESID 43 (P): ----- 0.558 -2.360 -0.863 0.738 ----- RESID 44 (S): -1.094 -0.122 -6.434 -1.296 2.169 -0.278 RESID 45 (L): -2.043 -1.004 6.913 2.002 0.697 -0.643 RESID 46 (L): 3.684 -0.605 2.273 2.465 -1.226 0.570 RESID 47 (T): -6.318 -0.022 3.231 -0.806 0.730 -0.478 RESID 48 (L): 2.285 -0.069 0.629 -0.017 0.192 -0.097 RESID 49 (T): 2.891 -0.213 -1.405 1.018 0.463 1.256 RESID 50 (E): 0.014 -0.133 0.683 0.484 0.386 0.180 RESID 51 (H): -2.135 -0.120 1.077 -0.654 -2.192 -0.479 RESID 52 (K): 1.544 -0.285 -0.449 1.284 0.720 0.280 RESID 53 (V): -2.461 0.266 -1.983 -1.043 0.020 -0.848 RESID 54 (T): 0.367 -0.035 -3.468 0.740 0.595 -0.141 DATA CS_STAT_INFO N RMS: 2.776 ppm Count: 50 Average Difference: -0.368 +/- 2.779 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 57 Average Difference: 0.058 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 2.888 ppm Count: 50 Average Difference: 1.288 +/- 2.611 ppm DATA CS_STAT_INFO CA RMS: 1.115 ppm Count: 53 Average Difference: -0.155 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 1.632 ppm Count: 49 Average Difference: -0.659 +/- 1.509 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 50 Average Difference: -0.062 +/- 0.531 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.487 110.487 111.258 -0.771 RESID 2 (G): C 169.148 169.148 173.657 -4.509 RESID 2 (G): CA 45.079 45.079 45.948 -0.869 RESID 2 (G): H 8.216 8.216 8.473 -0.257 RESID 3 (S): N 114.424 114.424 118.784 -4.360 RESID 3 (S): HA 4.357 4.357 4.780 -0.423 RESID 3 (S): C 169.812 169.812 173.057 -3.245 RESID 3 (S): CA 58.382 58.382 57.144 1.238 RESID 3 (S): CB 64.088 64.088 64.361 -0.273 RESID 3 (S): H 7.996 7.996 7.692 0.304 RESID 4 (H): N 122.476 122.476 123.452 -0.976 RESID 4 (H): HA 4.608 4.608 4.741 -0.133 RESID 4 (H): C 170.682 170.682 174.159 -3.477 RESID 4 (H): CA 55.362 55.362 56.376 -1.014 RESID 4 (H): CB 30.816 30.816 33.293 -2.477 RESID 4 (H): H 8.315 8.315 8.546 -0.231 RESID 5 (K): N 125.975 125.975 122.198 3.777 RESID 5 (K): HA 4.755 4.755 4.565 0.190 RESID 5 (K): C 172.684 172.684 175.693 -3.009 RESID 5 (K): CA 55.663 55.663 55.406 0.257 RESID 5 (K): CB 35.248 35.248 33.792 1.456 RESID 5 (K): H 8.655 8.655 8.653 0.002 RESID 6 (C): N 127.588 127.588 128.365 -0.777 RESID 6 (C): HA 4.456 4.456 4.531 -0.075 RESID 6 (C): C 175.723 175.723 175.818 -0.095 RESID 6 (C): CA 60.218 60.218 58.444 1.774 RESID 6 (C): CB 29.713 29.713 26.142 3.571 RESID 6 (C): H 9.046 9.046 8.848 0.198 RESID 7 (N): N 128.450 128.450 126.253 2.197 RESID 7 (N): HA 4.608 4.608 4.370 0.238 RESID 7 (N): C 172.781 172.781 177.013 -4.232 RESID 7 (N): CA 55.018 55.018 56.798 -1.780 RESID 7 (N): CB 38.141 38.141 38.283 -0.142 RESID 7 (N): H 9.075 9.075 8.492 0.583 RESID 8 (V): N 123.473 123.473 119.097 4.376 RESID 8 (V): HA 3.805 3.805 3.672 0.133 RESID 8 (V): C 176.694 176.694 176.980 -0.286 RESID 8 (V): CA 65.026 65.026 65.029 -0.003 RESID 8 (V): CB 32.962 32.962 31.374 1.588 RESID 8 (V): H 9.223 9.223 7.931 1.292 RESID 9 (C): N 118.379 118.379 115.761 2.618 RESID 9 (C): HA 5.159 5.159 4.639 0.520 RESID 9 (C): C 173.754 173.754 174.933 -1.179 RESID 9 (C): CA 58.452 58.452 59.131 -0.679 RESID 9 (C): CB 32.344 32.344 27.807 4.537 RESID 9 (C): H 8.457 8.457 7.969 0.488 RESID 10 (S): N 114.054 114.054 110.528 3.526 RESID 10 (S): HA 4.260 4.260 4.182 0.078 RESID 10 (S): C 169.209 169.209 173.834 -4.625 RESID 10 (S): CA 61.286 61.286 60.076 1.210 RESID 10 (S): CB 62.173 62.173 61.816 0.357 RESID 10 (S): H 7.910 7.910 8.294 -0.384 RESID 11 (R): N 122.514 122.514 119.548 2.966 RESID 11 (R): HA 4.078 4.078 4.703 -0.625 RESID 11 (R): C 172.193 172.193 174.676 -2.483 RESID 11 (R): CA 57.889 57.889 54.505 3.384 RESID 11 (R): CB 31.569 31.569 33.474 -1.905 RESID 11 (R): H 8.047 8.047 7.552 0.495 RESID 12 (T): N 111.399 111.399 113.354 -1.955 RESID 12 (T): HA 4.896 4.896 4.773 0.123 RESID 12 (T): C 168.910 168.910 173.322 -4.412 RESID 12 (T): CA 60.396 60.396 60.398 -0.002 RESID 12 (T): CB 71.239 71.239 70.546 0.692 RESID 12 (T): H 7.716 7.716 8.014 -0.298 RESID 13 (F): N 118.814 118.814 124.450 -5.636 RESID 13 (F): HA 4.440 4.440 4.386 0.054 RESID 13 (F): C 173.256 173.256 174.848 -1.592 RESID 13 (F): CA 57.579 57.579 56.582 0.997 RESID 13 (F): CB 43.109 43.109 41.696 1.413 RESID 13 (F): H 8.527 8.527 8.234 0.293 RESID 14 (F): N 119.476 119.476 122.323 -2.847 RESID 14 (F): HA 4.800 4.800 4.443 0.357 RESID 14 (F): C 173.255 173.255 174.982 -1.727 RESID 14 (F): CA 59.206 59.206 58.868 0.338 RESID 14 (F): CB 39.436 39.436 39.137 0.299 RESID 14 (F): H 8.975 8.975 8.015 0.960 RESID 15 (S): N 111.316 111.316 113.488 -2.172 RESID 15 (S): HA 4.573 4.573 5.021 -0.448 RESID 15 (S): C 169.172 169.172 174.703 -5.531 RESID 15 (S): CA 55.948 55.948 56.352 -0.404 RESID 15 (S): CB 67.029 67.029 66.228 0.801 RESID 15 (S): H 7.813 7.813 7.703 0.110 RESID 16 (E): N 123.055 123.055 126.003 -2.948 RESID 16 (E): HA 3.420 3.420 4.022 -0.602 RESID 16 (E): C 179.932 179.932 177.785 2.147 RESID 16 (E): CA 59.294 59.294 60.174 -0.880 RESID 16 (E): CB 29.038 29.038 29.857 -0.819 RESID 16 (E): H 8.755 8.755 8.357 0.398 RESID 17 (N): N 117.537 117.537 116.746 0.791 RESID 17 (N): HA 4.285 4.285 4.547 -0.262 RESID 17 (N): C 177.403 177.403 177.521 -0.118 RESID 17 (N): CA 56.444 56.444 55.558 0.886 RESID 17 (N): CB 37.954 37.954 37.471 0.483 RESID 17 (N): H 8.548 8.548 8.710 -0.162 RESID 18 (G): N 108.587 108.587 108.617 -0.030 RESID 18 (G): C 175.491 175.491 175.219 0.272 RESID 18 (G): CA 46.689 46.689 45.541 1.148 RESID 18 (G): H 8.038 8.038 7.862 0.176 RESID 19 (L): N 123.120 123.120 123.285 -0.165 RESID 19 (L): HA 3.217 3.217 4.046 -0.829 RESID 19 (L): C 176.975 176.975 178.579 -1.604 RESID 19 (L): CA 57.774 57.774 57.604 0.170 RESID 19 (L): CB 40.895 40.895 41.630 -0.735 RESID 19 (L): H 7.240 7.240 7.945 -0.705 RESID 20 (R): N 119.506 119.506 117.296 2.210 RESID 20 (R): HA 3.784 3.784 3.975 -0.191 RESID 20 (R): C 181.705 181.705 178.659 3.046 RESID 20 (R): CA 60.383 60.383 58.468 1.915 RESID 20 (R): CB 29.927 29.927 29.427 0.500 RESID 20 (R): H 8.426 8.426 7.930 0.496 RESID 21 (E): N 117.954 117.954 118.278 -0.324 RESID 21 (E): HA 3.940 3.940 4.105 -0.165 RESID 21 (E): C 180.973 180.973 178.317 2.656 RESID 21 (E): CA 59.155 59.155 58.429 0.726 RESID 21 (E): CB 29.622 29.622 29.658 -0.036 RESID 21 (E): H 7.961 7.961 7.640 0.321 RESID 22 (H): N 119.084 119.084 119.156 -0.072 RESID 22 (H): HA 4.236 4.236 4.407 -0.171 RESID 22 (H): C 179.182 179.182 177.255 1.927 RESID 22 (H): CA 58.860 58.860 58.635 0.225 RESID 22 (H): CB 28.259 28.259 30.077 -1.818 RESID 22 (H): H 7.434 7.434 7.726 -0.292 RESID 23 (L): N 122.153 122.153 120.298 1.855 RESID 23 (L): HA 3.765 3.765 4.181 -0.416 RESID 23 (L): C 181.265 181.265 178.516 2.749 RESID 23 (L): CA 58.587 58.587 56.867 1.720 RESID 23 (L): CB 41.840 41.840 41.715 0.125 RESID 23 (L): H 8.835 8.835 8.029 0.806 RESID 24 (Q): N 115.740 115.740 116.886 -1.146 RESID 24 (Q): HA 4.008 4.008 3.997 0.011 RESID 24 (Q): C 178.454 178.454 178.020 0.434 RESID 24 (Q): CA 57.970 57.970 58.196 -0.226 RESID 24 (Q): CB 28.431 28.431 27.694 0.737 RESID 24 (Q): H 7.142 7.142 7.645 -0.503 RESID 25 (T): N 109.376 109.376 114.230 -4.854 RESID 25 (T): HA 4.129 4.129 4.070 0.059 RESID 25 (T): C 173.471 173.471 175.997 -2.526 RESID 25 (T): CA 63.754 63.754 63.648 0.106 RESID 25 (T): CB 69.467 69.467 68.867 0.600 RESID 25 (T): H 7.801 7.801 7.553 0.248 RESID 26 (H): N 118.158 118.158 121.351 -3.193 RESID 26 (H): HA 4.891 4.891 4.687 0.204 RESID 26 (H): C 171.847 171.847 175.258 -3.411 RESID 26 (H): CA 55.083 55.083 55.898 -0.815 RESID 26 (H): CB 28.686 28.686 28.439 0.246 RESID 26 (H): H 7.095 7.095 7.591 -0.496 RESID 27 (R): N 120.083 120.083 119.285 0.798 RESID 27 (R): HA 4.400 4.400 4.293 0.107 RESID 27 (R): C 175.194 175.194 176.360 -1.166 RESID 27 (R): CA 56.387 56.387 56.817 -0.430 RESID 27 (R): CB 31.260 31.260 30.637 0.623 RESID 27 (R): H 7.630 7.630 7.616 0.014 RESID 28 (G): N 109.773 109.773 109.390 0.383 RESID 28 (G): CA 44.632 44.632 43.795 0.837 RESID 28 (G): H 8.217 8.217 7.788 0.429 RESID 29 (P): HA 4.387 4.387 4.555 -0.168 RESID 29 (P): C 176.069 176.069 176.337 -0.268 RESID 29 (P): CA 63.030 63.030 62.513 0.517 RESID 29 (P): CB 32.227 32.227 32.354 -0.127 RESID 30 (A): N 124.277 124.277 128.600 -4.323 RESID 30 (A): HA 4.191 4.191 4.343 -0.152 RESID 30 (A): C 177.466 177.466 177.612 -0.146 RESID 30 (A): CA 52.423 52.423 53.894 -1.471 RESID 30 (A): CB 19.185 19.185 19.443 -0.258 RESID 30 (A): H 8.312 8.312 8.742 -0.430 RESID 31 (K): N 120.503 120.503 118.528 1.975 RESID 31 (K): HA 4.153 4.153 4.773 -0.620 RESID 31 (K): C 173.444 173.444 174.413 -0.969 RESID 31 (K): CA 55.970 55.970 56.071 -0.101 RESID 31 (K): CB 33.189 33.189 33.628 -0.439 RESID 31 (K): H 8.160 8.160 8.244 -0.084 RESID 32 (H): N 118.745 118.745 119.530 -0.785 RESID 32 (H): HA 4.642 4.642 4.904 -0.262 RESID 32 (H): C 171.199 171.199 173.977 -2.778 RESID 32 (H): CA 55.641 55.641 55.005 0.636 RESID 32 (H): CB 32.293 32.293 30.421 1.872 RESID 32 (H): H 7.888 7.888 8.035 -0.147 RESID 33 (Y): N 120.158 120.158 126.348 -6.190 RESID 33 (Y): HA 4.544 4.544 4.785 -0.241 RESID 33 (Y): C 172.174 172.174 174.158 -1.984 RESID 33 (Y): CA 57.776 57.776 56.570 1.206 RESID 33 (Y): CB 39.394 39.394 42.043 -2.649 RESID 33 (Y): H 8.672 8.672 8.242 0.430 RESID 34 (M): N 123.629 123.629 122.276 1.353 RESID 34 (M): HA 5.113 5.113 5.213 -0.100 RESID 34 (M): C 172.661 172.661 175.649 -2.988 RESID 34 (M): CA 54.285 54.285 54.211 0.074 RESID 34 (M): CB 35.606 35.606 35.578 0.028 RESID 34 (M): H 8.770 8.770 8.412 0.358 RESID 35 (C): N 128.648 128.648 126.650 1.998 RESID 35 (C): HA 4.814 4.814 4.853 -0.039 RESID 35 (C): CA 57.229 57.229 57.192 0.037 RESID 35 (C): CB 30.413 30.413 27.749 2.664 RESID 35 (C): H 9.412 9.412 8.845 0.567 RESID 36 (P): HA 4.527 4.527 4.407 0.120 RESID 36 (P): C 175.359 175.359 177.338 -1.979 RESID 36 (P): CA 64.130 64.130 64.840 -0.710 RESID 36 (P): CB 32.327 32.327 32.061 0.266 RESID 37 (I): N 121.680 121.680 118.503 3.177 RESID 37 (I): HA 3.906 3.906 3.895 0.011 RESID 37 (I): C 176.316 176.316 177.713 -1.397 RESID 37 (I): CA 63.160 63.160 63.052 0.108 RESID 37 (I): CB 38.333 38.333 38.230 0.103 RESID 37 (I): H 8.802 8.802 7.931 0.871 RESID 38 (C): N 115.962 115.962 114.864 1.098 RESID 38 (C): HA 5.137 5.137 4.914 0.223 RESID 38 (C): C 175.994 175.994 175.758 0.236 RESID 38 (C): CA 58.260 58.260 58.702 -0.442 RESID 38 (C): CB 32.806 32.806 30.271 2.535 RESID 38 (C): H 8.070 8.070 8.414 -0.344 RESID 39 (G): N 113.286 113.286 112.413 0.873 RESID 39 (G): C 169.495 169.495 174.094 -4.599 RESID 39 (G): CA 46.446 46.446 44.868 1.578 RESID 39 (G): H 8.113 8.113 8.466 -0.353 RESID 40 (E): N 122.500 122.500 118.475 4.025 RESID 40 (E): HA 4.028 4.028 4.202 -0.174 RESID 40 (E): C 171.486 171.486 174.874 -3.388 RESID 40 (E): CA 57.719 57.719 54.928 2.791 RESID 40 (E): CB 30.434 30.434 30.503 -0.069 RESID 40 (E): H 8.119 8.119 8.313 -0.194 RESID 41 (R): N 120.904 120.904 120.273 0.631 RESID 41 (R): HA 4.938 4.938 4.201 0.737 RESID 41 (R): C 173.428 173.428 175.474 -2.046 RESID 41 (R): CA 55.153 55.153 55.957 -0.804 RESID 41 (R): CB 32.810 32.810 31.249 1.561 RESID 41 (R): H 8.051 8.051 8.270 -0.219 RESID 42 (F): N 119.481 119.481 122.933 -3.452 RESID 42 (F): HA 4.688 4.688 4.833 -0.145 RESID 42 (F): CA 56.737 56.737 55.402 1.335 RESID 42 (F): CB 41.976 41.976 41.165 0.811 RESID 42 (F): H 8.856 8.856 8.543 0.313 RESID 43 (P): HA 4.789 4.789 4.427 0.362 RESID 43 (P): C 174.319 174.319 176.514 -2.195 RESID 43 (P): CA 63.666 63.666 63.521 0.145 RESID 43 (P): CB 32.803 32.803 32.083 0.720 RESID 44 (S): N 110.500 110.500 112.644 -2.144 RESID 44 (S): HA 4.601 4.601 5.015 -0.414 RESID 44 (S): C 166.956 166.956 173.813 -6.857 RESID 44 (S): CA 55.700 55.700 56.746 -1.046 RESID 44 (S): CB 67.018 67.018 65.714 1.304 RESID 44 (S): H 7.246 7.246 7.509 -0.263 RESID 45 (L): N 122.780 122.780 123.684 -0.904 RESID 45 (L): HA 3.505 3.505 4.347 -0.842 RESID 45 (L): C 181.968 181.968 175.134 6.834 RESID 45 (L): CA 57.272 57.272 54.822 2.450 RESID 45 (L): CB 41.177 41.177 39.794 1.383 RESID 45 (L): H 8.272 8.272 8.777 -0.505 RESID 46 (L): N 121.552 121.552 124.275 -2.723 RESID 46 (L): HA 4.034 4.034 4.522 -0.488 RESID 46 (L): C 180.359 180.359 177.130 3.229 RESID 46 (L): CA 58.636 58.636 57.089 1.548 RESID 46 (L): CB 42.115 42.115 43.487 -1.372 RESID 46 (L): H 8.289 8.289 7.858 0.431 RESID 47 (T): N 109.081 109.081 115.878 -6.797 RESID 47 (T): HA 3.980 3.980 4.029 -0.049 RESID 47 (T): C 179.649 179.649 176.135 3.514 RESID 47 (T): CA 65.057 65.057 65.998 -0.941 RESID 47 (T): CB 69.160 69.160 68.613 0.547 RESID 47 (T): H 7.456 7.456 8.106 -0.650 RESID 48 (L): N 124.194 124.194 121.325 2.869 RESID 48 (L): HA 3.269 3.269 2.763 0.506 RESID 48 (L): C 178.335 178.335 177.677 0.658 RESID 48 (L): CA 58.381 58.381 58.135 0.246 RESID 48 (L): CB 40.867 40.867 40.755 0.112 RESID 48 (L): H 7.582 7.582 7.404 0.178 RESID 49 (T): N 117.072 117.072 114.566 2.506 RESID 49 (T): HA 3.645 3.645 3.907 -0.262 RESID 49 (T): C 175.471 175.471 176.927 -1.456 RESID 49 (T): CA 67.720 67.720 66.672 1.048 RESID 49 (T): CB 68.791 68.791 68.158 0.633 RESID 49 (T): H 8.558 8.558 7.214 1.344 RESID 50 (E): N 120.004 120.004 120.747 -0.743 RESID 50 (E): HA 3.929 3.929 4.037 -0.108 RESID 50 (E): C 179.081 179.081 179.140 -0.059 RESID 50 (E): CA 59.130 59.130 58.986 0.144 RESID 50 (E): CB 29.684 29.684 28.867 0.817 RESID 50 (E): H 7.966 7.966 7.909 0.057 RESID 51 (H): N 117.288 117.288 119.703 -2.415 RESID 51 (H): HA 4.249 4.249 4.473 -0.224 RESID 51 (H): C 178.240 178.240 176.507 1.733 RESID 51 (H): CA 58.486 58.486 58.515 -0.029 RESID 51 (H): CB 28.064 28.064 30.239 -2.175 RESID 51 (H): H 7.377 7.377 7.941 -0.564 RESID 52 (K): N 120.729 120.729 118.694 2.035 RESID 52 (K): HA 3.678 3.678 4.048 -0.370 RESID 52 (K): C 178.361 178.361 179.250 -0.889 RESID 52 (K): CA 60.653 60.653 59.548 1.105 RESID 52 (K): CB 32.460 32.460 32.614 -0.154 RESID 52 (K): H 8.572 8.572 7.885 0.687 RESID 53 (V): N 112.220 112.220 115.397 -3.177 RESID 53 (V): HA 4.099 4.099 4.019 0.080 RESID 53 (V): C 175.078 175.078 177.239 -2.161 RESID 53 (V): CA 63.440 63.440 64.945 -1.505 RESID 53 (V): CB 31.387 31.387 31.635 -0.248 RESID 53 (V): H 6.940 6.940 7.642 -0.702 RESID 54 (T): N 110.466 110.466 110.345 0.121 RESID 54 (T): HA 4.135 4.135 4.201 -0.066 RESID 54 (T): C 171.847 171.847 175.187 -3.340 RESID 54 (T): CA 63.056 63.056 62.023 1.033 RESID 54 (T): CB 69.595 69.595 68.878 0.717 RESID 54 (T): H 7.581 7.581 7.657 -0.076 N HA C CA CB H RESID 3 (S): -4.360 -0.423 -3.245 1.238 -0.273 0.304 RESID 4 (H): -0.976 -0.133 -3.477 -1.014 -2.477 -0.231 RESID 5 (K): 3.777 0.190 -3.009 0.257 1.456 0.002 RESID 6 (C): -0.777 -0.075 -0.095 1.774 3.571 0.198 RESID 7 (N): 2.197 0.238 -4.232 -1.780 -0.142 0.583 RESID 8 (V): 4.376 0.133 -0.286 -0.003 1.588 1.292 RESID 9 (C): 2.618 0.520 -1.179 -0.679 4.537 0.488 RESID 10 (S): 3.526 0.078 -4.625 1.210 0.357 -0.384 RESID 11 (R): 2.966 -0.625 -2.483 3.384 -1.905 0.495 RESID 12 (T): -1.955 0.123 -4.412 -0.002 0.692 -0.298 RESID 13 (F): -5.636 0.054 -1.592 0.997 1.413 0.293 RESID 14 (F): -2.847 0.357 -1.727 0.338 0.299 0.960 RESID 15 (S): -2.172 -0.448 -5.531 -0.404 0.801 0.110 RESID 16 (E): -2.948 -0.602 2.147 -0.880 -0.819 0.398 RESID 17 (N): 0.791 -0.262 -0.118 0.886 0.483 -0.162 RESID 18 (G): -0.030 ----- 0.272 1.148 ----- 0.176 RESID 19 (L): -0.165 -0.829 -1.604 0.170 -0.735 -0.705 RESID 20 (R): 2.210 -0.191 3.046 1.915 0.500 0.496 RESID 21 (E): -0.324 -0.165 2.656 0.726 -0.036 0.321 RESID 22 (H): -0.072 -0.171 1.927 0.225 -1.818 -0.292 RESID 23 (L): 1.855 -0.416 2.749 1.720 0.125 0.806 RESID 24 (Q): -1.146 0.011 0.434 -0.226 0.737 -0.503 RESID 25 (T): -4.854 0.059 -2.526 0.106 0.600 0.248 RESID 26 (H): -3.193 0.204 -3.411 -0.815 0.246 -0.496 RESID 27 (R): 0.798 0.107 -1.166 -0.430 0.623 0.014 RESID 28 (G): 0.383 ----- ----- 0.837 ----- 0.429 RESID 29 (P): ----- -0.168 -0.268 0.517 -0.127 ----- RESID 30 (A): -4.323 -0.152 -0.146 -1.471 -0.258 -0.430 RESID 31 (K): 1.975 -0.620 -0.969 -0.101 -0.439 -0.084 RESID 32 (H): -0.785 -0.262 -2.778 0.636 1.872 -0.147 RESID 33 (Y): -6.190 -0.241 -1.984 1.206 -2.649 0.430 RESID 34 (M): 1.353 -0.100 -2.988 0.074 0.028 0.358 RESID 35 (C): 1.998 -0.039 ----- 0.037 2.664 0.567 RESID 36 (P): ----- 0.120 -1.979 -0.710 0.266 ----- RESID 37 (I): 3.177 0.011 -1.397 0.108 0.103 0.871 RESID 38 (C): 1.098 0.223 0.236 -0.442 2.535 -0.344 RESID 39 (G): 0.873 ----- -4.599 1.578 ----- -0.353 RESID 40 (E): 4.025 -0.174 -3.388 2.791 -0.069 -0.194 RESID 41 (R): 0.631 0.737 -2.046 -0.804 1.561 -0.219 RESID 42 (F): -3.452 -0.145 ----- 1.335 0.811 0.313 RESID 43 (P): ----- 0.362 -2.195 0.145 0.720 ----- RESID 44 (S): -2.144 -0.414 -6.857 -1.046 1.304 -0.263 RESID 45 (L): -0.904 -0.842 6.834 2.450 1.383 -0.505 RESID 46 (L): -2.723 -0.488 3.229 1.548 -1.372 0.431 RESID 47 (T): -6.797 -0.049 3.514 -0.941 0.547 -0.650 RESID 48 (L): 2.869 0.506 0.658 0.246 0.112 0.178 RESID 49 (T): 2.506 -0.262 -1.456 1.048 0.633 1.344 RESID 50 (E): -0.743 -0.108 -0.059 0.144 0.817 0.057 RESID 51 (H): -2.415 -0.224 1.733 -0.029 -2.175 -0.564 RESID 52 (K): 2.035 -0.370 -0.889 1.105 -0.154 0.687 RESID 53 (V): -3.177 0.080 -2.161 -1.505 -0.248 -0.702 RESID 54 (T): 0.121 -0.066 -3.340 1.033 0.717 -0.076 DATA CS_STAT_INFO N RMS: 2.799 ppm Count: 50 Average Difference: 0.354 +/- 2.804 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 57 Average Difference: 0.090 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 2.887 ppm Count: 50 Average Difference: 1.186 +/- 2.659 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 53 Average Difference: -0.354 +/- 1.103 ppm DATA CS_STAT_INFO CB RMS: 1.413 ppm Count: 49 Average Difference: -0.376 +/- 1.376 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 50 Average Difference: -0.100 +/- 0.498 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.487 110.487 110.729 -0.242 RESID 2 (G): C 169.148 169.148 172.906 -3.758 RESID 2 (G): CA 45.079 45.079 44.986 0.092 RESID 2 (G): H 8.216 8.216 9.134 -0.918 RESID 3 (S): N 114.424 114.424 116.929 -2.505 RESID 3 (S): HA 4.357 4.357 4.559 -0.202 RESID 3 (S): C 169.812 169.812 173.552 -3.740 RESID 3 (S): CA 58.382 58.382 58.501 -0.119 RESID 3 (S): CB 64.088 64.088 63.630 0.458 RESID 3 (S): H 7.996 7.996 8.105 -0.109 RESID 4 (H): N 122.476 122.476 126.711 -4.235 RESID 4 (H): HA 4.608 4.608 4.408 0.200 RESID 4 (H): C 170.682 170.682 173.340 -2.658 RESID 4 (H): CA 55.362 55.362 55.163 0.198 RESID 4 (H): CB 30.816 30.816 27.936 2.881 RESID 4 (H): H 8.315 8.315 8.181 0.134 RESID 5 (K): N 125.975 125.975 122.007 3.968 RESID 5 (K): HA 4.755 4.755 4.667 0.088 RESID 5 (K): C 172.684 172.684 175.270 -2.586 RESID 5 (K): CA 55.663 55.663 54.787 0.876 RESID 5 (K): CB 35.248 35.248 35.257 -0.009 RESID 5 (K): H 8.655 8.655 7.586 1.069 RESID 6 (C): N 127.588 127.588 128.203 -0.615 RESID 6 (C): HA 4.456 4.456 4.634 -0.178 RESID 6 (C): C 175.723 175.723 175.879 -0.156 RESID 6 (C): CA 60.218 60.218 58.355 1.863 RESID 6 (C): CB 29.713 29.713 25.883 3.830 RESID 6 (C): H 9.046 9.046 8.707 0.339 RESID 7 (N): N 128.450 128.450 126.834 1.616 RESID 7 (N): HA 4.608 4.608 4.336 0.272 RESID 7 (N): C 172.781 172.781 176.751 -3.970 RESID 7 (N): CA 55.018 55.018 56.310 -1.292 RESID 7 (N): CB 38.141 38.141 38.290 -0.149 RESID 7 (N): H 9.075 9.075 8.532 0.543 RESID 8 (V): N 123.473 123.473 118.873 4.600 RESID 8 (V): HA 3.805 3.805 3.672 0.133 RESID 8 (V): C 176.694 176.694 177.160 -0.466 RESID 8 (V): CA 65.026 65.026 64.997 0.029 RESID 8 (V): CB 32.962 32.962 31.461 1.501 RESID 8 (V): H 9.223 9.223 8.210 1.013 RESID 9 (C): N 118.379 118.379 116.719 1.660 RESID 9 (C): HA 5.159 5.159 4.583 0.576 RESID 9 (C): C 173.754 173.754 175.408 -1.654 RESID 9 (C): CA 58.452 58.452 58.981 -0.529 RESID 9 (C): CB 32.344 32.344 27.684 4.660 RESID 9 (C): H 8.457 8.457 8.370 0.087 RESID 10 (S): N 114.054 114.054 110.261 3.793 RESID 10 (S): HA 4.260 4.260 4.147 0.113 RESID 10 (S): C 169.209 169.209 173.220 -4.011 RESID 10 (S): CA 61.286 61.286 59.933 1.353 RESID 10 (S): CB 62.173 62.173 62.087 0.086 RESID 10 (S): H 7.910 7.910 8.592 -0.682 RESID 11 (R): N 122.514 122.514 118.152 4.362 RESID 11 (R): HA 4.078 4.078 4.834 -0.756 RESID 11 (R): C 172.193 172.193 174.508 -2.315 RESID 11 (R): CA 57.889 57.889 54.678 3.211 RESID 11 (R): CB 31.569 31.569 32.255 -0.686 RESID 11 (R): H 8.047 8.047 7.455 0.592 RESID 12 (T): N 111.399 111.399 113.475 -2.076 RESID 12 (T): HA 4.896 4.896 4.625 0.271 RESID 12 (T): C 168.910 168.910 174.757 -5.847 RESID 12 (T): CA 60.396 60.396 60.517 -0.121 RESID 12 (T): CB 71.239 71.239 70.210 1.029 RESID 12 (T): H 7.716 7.716 8.164 -0.448 RESID 13 (F): N 118.814 118.814 124.984 -6.170 RESID 13 (F): HA 4.440 4.440 4.659 -0.219 RESID 13 (F): C 173.256 173.256 174.699 -1.443 RESID 13 (F): CA 57.579 57.579 56.200 1.379 RESID 13 (F): CB 43.109 43.109 38.915 4.194 RESID 13 (F): H 8.527 8.527 8.711 -0.184 RESID 14 (F): N 119.476 119.476 118.690 0.786 RESID 14 (F): HA 4.800 4.800 4.416 0.384 RESID 14 (F): C 173.255 173.255 174.648 -1.393 RESID 14 (F): CA 59.206 59.206 58.346 0.860 RESID 14 (F): CB 39.436 39.436 39.623 -0.187 RESID 14 (F): H 8.975 8.975 8.223 0.752 RESID 15 (S): N 111.316 111.316 116.995 -5.679 RESID 15 (S): HA 4.573 4.573 4.660 -0.087 RESID 15 (S): C 169.172 169.172 175.138 -5.966 RESID 15 (S): CA 55.948 55.948 56.924 -0.976 RESID 15 (S): CB 67.029 67.029 65.947 1.082 RESID 15 (S): H 7.813 7.813 8.049 -0.236 RESID 16 (E): N 123.055 123.055 123.103 -0.048 RESID 16 (E): HA 3.420 3.420 4.011 -0.591 RESID 16 (E): C 179.932 179.932 178.119 1.813 RESID 16 (E): CA 59.294 59.294 59.210 0.084 RESID 16 (E): CB 29.038 29.038 29.412 -0.374 RESID 16 (E): H 8.755 8.755 9.008 -0.253 RESID 17 (N): N 117.537 117.537 118.117 -0.580 RESID 17 (N): HA 4.285 4.285 4.668 -0.383 RESID 17 (N): C 177.403 177.403 177.585 -0.182 RESID 17 (N): CA 56.444 56.444 55.052 1.392 RESID 17 (N): CB 37.954 37.954 38.152 -0.198 RESID 17 (N): H 8.548 8.548 8.739 -0.191 RESID 18 (G): N 108.587 108.587 109.540 -0.953 RESID 18 (G): C 175.491 175.491 176.524 -1.033 RESID 18 (G): CA 46.689 46.689 46.840 -0.151 RESID 18 (G): H 8.038 8.038 8.347 -0.309 RESID 19 (L): N 123.120 123.120 122.900 0.220 RESID 19 (L): HA 3.217 3.217 4.228 -1.011 RESID 19 (L): C 176.975 176.975 178.803 -1.828 RESID 19 (L): CA 57.774 57.774 57.711 0.063 RESID 19 (L): CB 40.895 40.895 41.608 -0.713 RESID 19 (L): H 7.240 7.240 7.833 -0.593 RESID 20 (R): N 119.506 119.506 118.065 1.441 RESID 20 (R): HA 3.784 3.784 3.988 -0.204 RESID 20 (R): C 181.705 181.705 179.104 2.601 RESID 20 (R): CA 60.383 60.383 58.673 1.710 RESID 20 (R): CB 29.927 29.927 29.401 0.526 RESID 20 (R): H 8.426 8.426 7.549 0.877 RESID 21 (E): N 117.954 117.954 118.650 -0.696 RESID 21 (E): HA 3.940 3.940 4.119 -0.179 RESID 21 (E): C 180.973 180.973 179.490 1.483 RESID 21 (E): CA 59.155 59.155 59.027 0.128 RESID 21 (E): CB 29.622 29.622 29.753 -0.131 RESID 21 (E): H 7.961 7.961 8.101 -0.140 RESID 22 (H): N 119.084 119.084 120.111 -1.027 RESID 22 (H): HA 4.236 4.236 4.414 -0.178 RESID 22 (H): C 179.182 179.182 177.585 1.597 RESID 22 (H): CA 58.860 58.860 59.052 -0.192 RESID 22 (H): CB 28.259 28.259 30.035 -1.776 RESID 22 (H): H 7.434 7.434 8.110 -0.676 RESID 23 (L): N 122.153 122.153 120.076 2.077 RESID 23 (L): HA 3.765 3.765 4.286 -0.521 RESID 23 (L): C 181.265 181.265 178.329 2.936 RESID 23 (L): CA 58.587 58.587 56.962 1.625 RESID 23 (L): CB 41.840 41.840 41.723 0.117 RESID 23 (L): H 8.835 8.835 8.160 0.675 RESID 24 (Q): N 115.740 115.740 117.215 -1.475 RESID 24 (Q): HA 4.008 4.008 4.139 -0.131 RESID 24 (Q): C 178.454 178.454 177.932 0.522 RESID 24 (Q): CA 57.970 57.970 57.446 0.524 RESID 24 (Q): CB 28.431 28.431 27.837 0.594 RESID 24 (Q): H 7.142 7.142 7.767 -0.625 RESID 25 (T): N 109.376 109.376 110.852 -1.476 RESID 25 (T): HA 4.129 4.129 3.987 0.142 RESID 25 (T): C 173.471 173.471 175.302 -1.831 RESID 25 (T): CA 63.754 63.754 63.977 -0.223 RESID 25 (T): CB 69.467 69.467 68.569 0.898 RESID 25 (T): H 7.801 7.801 7.579 0.222 RESID 26 (H): N 118.158 118.158 119.427 -1.269 RESID 26 (H): HA 4.891 4.891 4.812 0.079 RESID 26 (H): C 171.847 171.847 174.688 -2.841 RESID 26 (H): CA 55.083 55.083 55.607 -0.524 RESID 26 (H): CB 28.686 28.686 29.924 -1.238 RESID 26 (H): H 7.095 7.095 7.583 -0.488 RESID 27 (R): N 120.083 120.083 121.511 -1.428 RESID 27 (R): HA 4.400 4.400 4.415 -0.015 RESID 27 (R): C 175.194 175.194 176.108 -0.914 RESID 27 (R): CA 56.387 56.387 55.043 1.344 RESID 27 (R): CB 31.260 31.260 31.370 -0.110 RESID 27 (R): H 7.630 7.630 7.952 -0.322 RESID 28 (G): N 109.773 109.773 109.786 -0.013 RESID 28 (G): CA 44.632 44.632 44.246 0.386 RESID 28 (G): H 8.217 8.217 7.943 0.274 RESID 29 (P): HA 4.387 4.387 4.267 0.120 RESID 29 (P): C 176.069 176.069 175.939 0.130 RESID 29 (P): CA 63.030 63.030 63.620 -0.590 RESID 29 (P): CB 32.227 32.227 31.778 0.449 RESID 30 (A): N 124.277 124.277 127.037 -2.760 RESID 30 (A): HA 4.191 4.191 4.398 -0.207 RESID 30 (A): C 177.466 177.466 177.172 0.294 RESID 30 (A): CA 52.423 52.423 51.397 1.026 RESID 30 (A): CB 19.185 19.185 21.432 -2.247 RESID 30 (A): H 8.312 8.312 8.032 0.280 RESID 31 (K): N 120.503 120.503 120.567 -0.064 RESID 31 (K): HA 4.153 4.153 3.862 0.291 RESID 31 (K): C 173.444 173.444 175.754 -2.310 RESID 31 (K): CA 55.970 55.970 58.241 -2.271 RESID 31 (K): CB 33.189 33.189 31.152 2.037 RESID 31 (K): H 8.160 8.160 8.825 -0.665 RESID 32 (H): N 118.745 118.745 117.580 1.165 RESID 32 (H): HA 4.642 4.642 3.996 0.646 RESID 32 (H): C 171.199 171.199 174.599 -3.400 RESID 32 (H): CA 55.641 55.641 55.567 0.074 RESID 32 (H): CB 32.293 32.293 30.106 2.187 RESID 32 (H): H 7.888 7.888 7.749 0.139 RESID 33 (Y): N 120.158 120.158 114.926 5.232 RESID 33 (Y): HA 4.544 4.544 4.703 -0.159 RESID 33 (Y): C 172.174 172.174 174.095 -1.921 RESID 33 (Y): CA 57.776 57.776 55.230 2.546 RESID 33 (Y): CB 39.394 39.394 38.010 1.384 RESID 33 (Y): H 8.672 8.672 7.926 0.746 RESID 34 (M): N 123.629 123.629 122.022 1.607 RESID 34 (M): HA 5.113 5.113 4.911 0.202 RESID 34 (M): C 172.661 172.661 175.074 -2.413 RESID 34 (M): CA 54.285 54.285 54.100 0.185 RESID 34 (M): CB 35.606 35.606 35.149 0.457 RESID 34 (M): H 8.770 8.770 8.052 0.718 RESID 35 (C): N 128.648 128.648 128.407 0.241 RESID 35 (C): HA 4.814 4.814 4.808 0.006 RESID 35 (C): CA 57.229 57.229 56.608 0.621 RESID 35 (C): CB 30.413 30.413 27.407 3.006 RESID 35 (C): H 9.412 9.412 9.033 0.379 RESID 36 (P): HA 4.527 4.527 4.200 0.327 RESID 36 (P): C 175.359 175.359 176.947 -1.588 RESID 36 (P): CA 64.130 64.130 65.420 -1.290 RESID 36 (P): CB 32.327 32.327 31.799 0.528 RESID 37 (I): N 121.680 121.680 116.639 5.041 RESID 37 (I): HA 3.906 3.906 4.058 -0.152 RESID 37 (I): C 176.316 176.316 177.280 -0.964 RESID 37 (I): CA 63.160 63.160 62.646 0.514 RESID 37 (I): CB 38.333 38.333 38.378 -0.045 RESID 37 (I): H 8.802 8.802 8.585 0.217 RESID 38 (C): N 115.962 115.962 115.775 0.187 RESID 38 (C): HA 5.137 5.137 4.973 0.164 RESID 38 (C): C 175.994 175.994 176.308 -0.314 RESID 38 (C): CA 58.260 58.260 58.107 0.153 RESID 38 (C): CB 32.806 32.806 30.398 2.408 RESID 38 (C): H 8.070 8.070 8.507 -0.437 RESID 39 (G): N 113.286 113.286 111.602 1.684 RESID 39 (G): C 169.495 169.495 174.604 -5.109 RESID 39 (G): CA 46.446 46.446 45.762 0.684 RESID 39 (G): H 8.113 8.113 8.203 -0.090 RESID 40 (E): N 122.500 122.500 120.054 2.446 RESID 40 (E): HA 4.028 4.028 4.214 -0.186 RESID 40 (E): C 171.486 171.486 175.931 -4.445 RESID 40 (E): CA 57.719 57.719 56.894 0.825 RESID 40 (E): CB 30.434 30.434 30.104 0.330 RESID 40 (E): H 8.119 8.119 7.757 0.362 RESID 41 (R): N 120.904 120.904 125.011 -4.107 RESID 41 (R): HA 4.938 4.938 4.865 0.073 RESID 41 (R): C 173.428 173.428 175.266 -1.838 RESID 41 (R): CA 55.153 55.153 55.731 -0.578 RESID 41 (R): CB 32.810 32.810 31.248 1.562 RESID 41 (R): H 8.051 8.051 8.441 -0.390 RESID 42 (F): N 119.481 119.481 126.028 -6.547 RESID 42 (F): HA 4.688 4.688 4.855 -0.167 RESID 42 (F): CA 56.737 56.737 54.880 1.857 RESID 42 (F): CB 41.976 41.976 40.568 1.408 RESID 42 (F): H 8.856 8.856 8.356 0.500 RESID 43 (P): HA 4.789 4.789 4.069 0.720 RESID 43 (P): C 174.319 174.319 176.043 -1.724 RESID 43 (P): CA 63.666 63.666 63.973 -0.307 RESID 43 (P): CB 32.803 32.803 32.121 0.682 RESID 44 (S): N 110.500 110.500 113.209 -2.709 RESID 44 (S): HA 4.601 4.601 4.559 0.042 RESID 44 (S): C 166.956 166.956 173.072 -6.116 RESID 44 (S): CA 55.700 55.700 56.842 -1.142 RESID 44 (S): CB 67.018 67.018 66.214 0.804 RESID 44 (S): H 7.246 7.246 7.433 -0.187 RESID 45 (L): N 122.780 122.780 125.010 -2.230 RESID 45 (L): HA 3.505 3.505 4.688 -1.183 RESID 45 (L): C 181.968 181.968 175.319 6.649 RESID 45 (L): CA 57.272 57.272 54.441 2.831 RESID 45 (L): CB 41.177 41.177 40.648 0.529 RESID 45 (L): H 8.272 8.272 8.879 -0.607 RESID 46 (L): N 121.552 121.552 120.845 0.707 RESID 46 (L): HA 4.034 4.034 4.742 -0.708 RESID 46 (L): C 180.359 180.359 177.225 3.134 RESID 46 (L): CA 58.636 58.636 57.712 0.924 RESID 46 (L): CB 42.115 42.115 42.927 -0.812 RESID 46 (L): H 8.289 8.289 7.695 0.594 RESID 47 (T): N 109.081 109.081 115.196 -6.115 RESID 47 (T): HA 3.980 3.980 4.022 -0.042 RESID 47 (T): C 179.649 179.649 176.515 3.134 RESID 47 (T): CA 65.057 65.057 65.928 -0.871 RESID 47 (T): CB 69.160 69.160 68.088 1.071 RESID 47 (T): H 7.456 7.456 8.146 -0.690 RESID 48 (L): N 124.194 124.194 122.442 1.752 RESID 48 (L): HA 3.269 3.269 3.630 -0.360 RESID 48 (L): C 178.335 178.335 178.254 0.081 RESID 48 (L): CA 58.381 58.381 58.477 -0.096 RESID 48 (L): CB 40.867 40.867 41.246 -0.379 RESID 48 (L): H 7.582 7.582 7.500 0.082 RESID 49 (T): N 117.072 117.072 114.515 2.557 RESID 49 (T): HA 3.645 3.645 3.908 -0.263 RESID 49 (T): C 175.471 175.471 176.821 -1.350 RESID 49 (T): CA 67.720 67.720 66.634 1.086 RESID 49 (T): CB 68.791 68.791 68.152 0.639 RESID 49 (T): H 8.558 8.558 7.872 0.686 RESID 50 (E): N 120.004 120.004 120.824 -0.820 RESID 50 (E): HA 3.929 3.929 3.957 -0.028 RESID 50 (E): C 179.081 179.081 179.011 0.070 RESID 50 (E): CA 59.130 59.130 59.196 -0.066 RESID 50 (E): CB 29.684 29.684 28.943 0.741 RESID 50 (E): H 7.966 7.966 8.008 -0.042 RESID 51 (H): N 117.288 117.288 118.839 -1.551 RESID 51 (H): HA 4.249 4.249 4.273 -0.024 RESID 51 (H): C 178.240 178.240 176.344 1.896 RESID 51 (H): CA 58.486 58.486 58.404 0.082 RESID 51 (H): CB 28.064 28.064 29.651 -1.587 RESID 51 (H): H 7.377 7.377 7.527 -0.150 RESID 52 (K): N 120.729 120.729 117.630 3.099 RESID 52 (K): HA 3.678 3.678 3.903 -0.225 RESID 52 (K): C 178.361 178.361 179.267 -0.906 RESID 52 (K): CA 60.653 60.653 58.580 2.073 RESID 52 (K): CB 32.460 32.460 32.520 -0.060 RESID 52 (K): H 8.572 8.572 7.692 0.880 RESID 53 (V): N 112.220 112.220 115.850 -3.630 RESID 53 (V): HA 4.099 4.099 4.006 0.093 RESID 53 (V): C 175.078 175.078 177.152 -2.074 RESID 53 (V): CA 63.440 63.440 65.105 -1.665 RESID 53 (V): CB 31.387 31.387 31.465 -0.079 RESID 53 (V): H 6.940 6.940 7.807 -0.867 RESID 54 (T): N 110.466 110.466 111.135 -0.669 RESID 54 (T): HA 4.135 4.135 4.289 -0.154 RESID 54 (T): C 171.847 171.847 175.197 -3.350 RESID 54 (T): CA 63.056 63.056 61.763 1.293 RESID 54 (T): CB 69.595 69.595 68.566 1.029 RESID 54 (T): H 7.581 7.581 7.535 0.046 N HA C CA CB H RESID 3 (S): -2.505 -0.202 -3.740 -0.119 0.458 -0.109 RESID 4 (H): -4.235 0.200 -2.658 0.198 2.881 0.134 RESID 5 (K): 3.968 0.088 -2.586 0.876 -0.009 1.069 RESID 6 (C): -0.615 -0.178 -0.156 1.863 3.830 0.339 RESID 7 (N): 1.616 0.272 -3.970 -1.292 -0.149 0.543 RESID 8 (V): 4.600 0.133 -0.466 0.029 1.501 1.013 RESID 9 (C): 1.660 0.576 -1.654 -0.529 4.660 0.087 RESID 10 (S): 3.793 0.113 -4.011 1.353 0.086 -0.682 RESID 11 (R): 4.362 -0.756 -2.315 3.211 -0.686 0.592 RESID 12 (T): -2.076 0.271 -5.847 -0.121 1.029 -0.448 RESID 13 (F): -6.170 -0.219 -1.443 1.379 4.194 -0.184 RESID 14 (F): 0.786 0.384 -1.393 0.860 -0.187 0.752 RESID 15 (S): -5.679 -0.087 -5.966 -0.976 1.082 -0.236 RESID 16 (E): -0.048 -0.591 1.813 0.084 -0.374 -0.253 RESID 17 (N): -0.580 -0.383 -0.182 1.392 -0.198 -0.191 RESID 18 (G): -0.953 ----- -1.033 -0.151 ----- -0.309 RESID 19 (L): 0.220 -1.011 -1.828 0.063 -0.713 -0.593 RESID 20 (R): 1.441 -0.204 2.601 1.710 0.526 0.877 RESID 21 (E): -0.696 -0.179 1.483 0.128 -0.131 -0.140 RESID 22 (H): -1.027 -0.178 1.597 -0.192 -1.776 -0.676 RESID 23 (L): 2.077 -0.521 2.936 1.625 0.117 0.675 RESID 24 (Q): -1.475 -0.131 0.522 0.524 0.594 -0.625 RESID 25 (T): -1.476 0.142 -1.831 -0.223 0.898 0.222 RESID 26 (H): -1.269 0.079 -2.841 -0.524 -1.238 -0.488 RESID 27 (R): -1.428 -0.015 -0.914 1.344 -0.110 -0.322 RESID 28 (G): -0.013 ----- ----- 0.386 ----- 0.274 RESID 29 (P): ----- 0.120 0.130 -0.590 0.449 ----- RESID 30 (A): -2.760 -0.207 0.294 1.026 -2.247 0.280 RESID 31 (K): -0.064 0.291 -2.310 -2.271 2.037 -0.665 RESID 32 (H): 1.165 0.646 -3.400 0.074 2.187 0.139 RESID 33 (Y): 5.232 -0.159 -1.921 2.546 1.384 0.746 RESID 34 (M): 1.607 0.202 -2.413 0.185 0.457 0.718 RESID 35 (C): 0.241 0.006 ----- 0.621 3.006 0.379 RESID 36 (P): ----- 0.327 -1.588 -1.290 0.528 ----- RESID 37 (I): 5.041 -0.152 -0.964 0.514 -0.045 0.217 RESID 38 (C): 0.187 0.164 -0.314 0.153 2.408 -0.437 RESID 39 (G): 1.684 ----- -5.109 0.684 ----- -0.090 RESID 40 (E): 2.446 -0.186 -4.445 0.825 0.330 0.362 RESID 41 (R): -4.107 0.073 -1.838 -0.578 1.562 -0.390 RESID 42 (F): -6.547 -0.167 ----- 1.857 1.408 0.500 RESID 43 (P): ----- 0.720 -1.724 -0.307 0.682 ----- RESID 44 (S): -2.709 0.042 -6.116 -1.142 0.804 -0.187 RESID 45 (L): -2.230 -1.183 6.649 2.831 0.529 -0.607 RESID 46 (L): 0.707 -0.708 3.134 0.924 -0.812 0.594 RESID 47 (T): -6.115 -0.042 3.134 -0.871 1.071 -0.690 RESID 48 (L): 1.752 -0.360 0.081 -0.096 -0.379 0.082 RESID 49 (T): 2.557 -0.263 -1.350 1.086 0.639 0.686 RESID 50 (E): -0.820 -0.028 0.070 -0.066 0.741 -0.042 RESID 51 (H): -1.551 -0.024 1.896 0.082 -1.587 -0.150 RESID 52 (K): 3.099 -0.225 -0.906 2.073 -0.060 0.880 RESID 53 (V): -3.630 0.093 -2.074 -1.665 -0.079 -0.867 RESID 54 (T): -0.669 -0.154 -3.350 1.293 1.029 0.046 DATA CS_STAT_INFO N RMS: 2.870 ppm Count: 50 Average Difference: 0.229 +/- 2.890 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 57 Average Difference: 0.056 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 2.834 ppm Count: 50 Average Difference: 1.241 +/- 2.573 ppm DATA CS_STAT_INFO CA RMS: 1.177 ppm Count: 53 Average Difference: -0.394 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 1.553 ppm Count: 49 Average Difference: -0.660 +/- 1.420 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 50 Average Difference: -0.038 +/- 0.534 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.487 110.487 108.136 2.351 RESID 2 (G): C 169.148 169.148 174.607 -5.459 RESID 2 (G): CA 45.079 45.079 44.358 0.721 RESID 2 (G): H 8.216 8.216 8.490 -0.274 RESID 3 (S): N 114.424 114.424 115.370 -0.946 RESID 3 (S): HA 4.357 4.357 4.475 -0.118 RESID 3 (S): C 169.812 169.812 173.656 -3.844 RESID 3 (S): CA 58.382 58.382 58.408 -0.026 RESID 3 (S): CB 64.088 64.088 62.663 1.425 RESID 3 (S): H 7.996 7.996 8.376 -0.380 RESID 4 (H): N 122.476 122.476 122.529 -0.053 RESID 4 (H): HA 4.608 4.608 4.847 -0.239 RESID 4 (H): C 170.682 170.682 173.887 -3.205 RESID 4 (H): CA 55.362 55.362 55.182 0.180 RESID 4 (H): CB 30.816 30.816 30.110 0.706 RESID 4 (H): H 8.315 8.315 7.974 0.341 RESID 5 (K): N 125.975 125.975 124.943 1.032 RESID 5 (K): HA 4.755 4.755 4.431 0.324 RESID 5 (K): C 172.684 172.684 175.236 -2.552 RESID 5 (K): CA 55.663 55.663 55.187 0.476 RESID 5 (K): CB 35.248 35.248 35.713 -0.465 RESID 5 (K): H 8.655 8.655 8.171 0.484 RESID 6 (C): N 127.588 127.588 128.085 -0.497 RESID 6 (C): HA 4.456 4.456 4.701 -0.245 RESID 6 (C): C 175.723 175.723 175.625 0.098 RESID 6 (C): CA 60.218 60.218 57.608 2.610 RESID 6 (C): CB 29.713 29.713 26.827 2.886 RESID 6 (C): H 9.046 9.046 8.847 0.199 RESID 7 (N): N 128.450 128.450 126.867 1.583 RESID 7 (N): HA 4.608 4.608 4.364 0.244 RESID 7 (N): C 172.781 172.781 176.168 -3.387 RESID 7 (N): CA 55.018 55.018 56.447 -1.429 RESID 7 (N): CB 38.141 38.141 38.343 -0.202 RESID 7 (N): H 9.075 9.075 8.973 0.102 RESID 8 (V): N 123.473 123.473 118.148 5.325 RESID 8 (V): HA 3.805 3.805 3.704 0.101 RESID 8 (V): C 176.694 176.694 177.552 -0.858 RESID 8 (V): CA 65.026 65.026 65.190 -0.164 RESID 8 (V): CB 32.962 32.962 31.392 1.570 RESID 8 (V): H 9.223 9.223 8.119 1.104 RESID 9 (C): N 118.379 118.379 116.471 1.908 RESID 9 (C): HA 5.159 5.159 4.457 0.702 RESID 9 (C): C 173.754 173.754 174.963 -1.209 RESID 9 (C): CA 58.452 58.452 59.888 -1.436 RESID 9 (C): CB 32.344 32.344 27.174 5.170 RESID 9 (C): H 8.457 8.457 7.793 0.664 RESID 10 (S): N 114.054 114.054 109.967 4.087 RESID 10 (S): HA 4.260 4.260 4.067 0.193 RESID 10 (S): C 169.209 169.209 173.842 -4.633 RESID 10 (S): CA 61.286 61.286 59.947 1.339 RESID 10 (S): CB 62.173 62.173 62.074 0.099 RESID 10 (S): H 7.910 7.910 8.310 -0.400 RESID 11 (R): N 122.514 122.514 119.307 3.207 RESID 11 (R): HA 4.078 4.078 4.803 -0.725 RESID 11 (R): C 172.193 172.193 174.961 -2.768 RESID 11 (R): CA 57.889 57.889 54.410 3.479 RESID 11 (R): CB 31.569 31.569 32.433 -0.864 RESID 11 (R): H 8.047 8.047 7.717 0.330 RESID 12 (T): N 111.399 111.399 111.862 -0.463 RESID 12 (T): HA 4.896 4.896 4.375 0.521 RESID 12 (T): C 168.910 168.910 172.443 -3.533 RESID 12 (T): CA 60.396 60.396 60.717 -0.321 RESID 12 (T): CB 71.239 71.239 69.683 1.556 RESID 12 (T): H 7.716 7.716 7.995 -0.279 RESID 13 (F): N 118.814 118.814 122.238 -3.424 RESID 13 (F): HA 4.440 4.440 4.762 -0.322 RESID 13 (F): C 173.256 173.256 175.089 -1.833 RESID 13 (F): CA 57.579 57.579 56.420 1.159 RESID 13 (F): CB 43.109 43.109 41.163 1.946 RESID 13 (F): H 8.527 8.527 8.508 0.019 RESID 14 (F): N 119.476 119.476 122.488 -3.012 RESID 14 (F): HA 4.800 4.800 4.443 0.357 RESID 14 (F): C 173.255 173.255 174.517 -1.262 RESID 14 (F): CA 59.206 59.206 58.509 0.697 RESID 14 (F): CB 39.436 39.436 38.777 0.659 RESID 14 (F): H 8.975 8.975 8.060 0.915 RESID 15 (S): N 111.316 111.316 113.568 -2.252 RESID 15 (S): HA 4.573 4.573 4.560 0.013 RESID 15 (S): C 169.172 169.172 174.239 -5.067 RESID 15 (S): CA 55.948 55.948 56.768 -0.820 RESID 15 (S): CB 67.029 67.029 66.489 0.540 RESID 15 (S): H 7.813 7.813 7.300 0.513 RESID 16 (E): N 123.055 123.055 123.420 -0.365 RESID 16 (E): HA 3.420 3.420 4.105 -0.685 RESID 16 (E): C 179.932 179.932 178.466 1.466 RESID 16 (E): CA 59.294 59.294 60.130 -0.837 RESID 16 (E): CB 29.038 29.038 29.813 -0.775 RESID 16 (E): H 8.755 8.755 8.859 -0.104 RESID 17 (N): N 117.537 117.537 116.731 0.806 RESID 17 (N): HA 4.285 4.285 4.612 -0.327 RESID 17 (N): C 177.403 177.403 177.511 -0.108 RESID 17 (N): CA 56.444 56.444 55.619 0.825 RESID 17 (N): CB 37.954 37.954 38.212 -0.258 RESID 17 (N): H 8.548 8.548 8.515 0.033 RESID 18 (G): N 108.587 108.587 108.070 0.517 RESID 18 (G): C 175.491 175.491 175.709 -0.218 RESID 18 (G): CA 46.689 46.689 46.090 0.599 RESID 18 (G): H 8.038 8.038 8.254 -0.216 RESID 19 (L): N 123.120 123.120 123.323 -0.203 RESID 19 (L): HA 3.217 3.217 4.187 -0.970 RESID 19 (L): C 176.975 176.975 178.546 -1.571 RESID 19 (L): CA 57.774 57.774 57.586 0.188 RESID 19 (L): CB 40.895 40.895 41.769 -0.874 RESID 19 (L): H 7.240 7.240 7.853 -0.613 RESID 20 (R): N 119.506 119.506 117.993 1.513 RESID 20 (R): HA 3.784 3.784 3.999 -0.215 RESID 20 (R): C 181.705 181.705 179.018 2.687 RESID 20 (R): CA 60.383 60.383 58.658 1.725 RESID 20 (R): CB 29.927 29.927 29.310 0.617 RESID 20 (R): H 8.426 8.426 8.102 0.324 RESID 21 (E): N 117.954 117.954 118.255 -0.301 RESID 21 (E): HA 3.940 3.940 4.159 -0.219 RESID 21 (E): C 180.973 180.973 179.368 1.605 RESID 21 (E): CA 59.155 59.155 58.700 0.455 RESID 21 (E): CB 29.622 29.622 29.487 0.135 RESID 21 (E): H 7.961 7.961 7.714 0.247 RESID 22 (H): N 119.084 119.084 120.518 -1.434 RESID 22 (H): HA 4.236 4.236 4.329 -0.093 RESID 22 (H): C 179.182 179.182 177.228 1.954 RESID 22 (H): CA 58.860 58.860 58.945 -0.085 RESID 22 (H): CB 28.259 28.259 29.962 -1.703 RESID 22 (H): H 7.434 7.434 7.962 -0.528 RESID 23 (L): N 122.153 122.153 119.166 2.987 RESID 23 (L): HA 3.765 3.765 4.148 -0.383 RESID 23 (L): C 181.265 181.265 178.871 2.394 RESID 23 (L): CA 58.587 58.587 57.595 0.992 RESID 23 (L): CB 41.840 41.840 41.845 -0.005 RESID 23 (L): H 8.835 8.835 8.287 0.548 RESID 24 (Q): N 115.740 115.740 116.693 -0.953 RESID 24 (Q): HA 4.008 4.008 4.073 -0.065 RESID 24 (Q): C 178.454 178.454 177.597 0.857 RESID 24 (Q): CA 57.970 57.970 58.035 -0.065 RESID 24 (Q): CB 28.431 28.431 27.963 0.468 RESID 24 (Q): H 7.142 7.142 7.715 -0.573 RESID 25 (T): N 109.376 109.376 109.186 0.190 RESID 25 (T): HA 4.129 4.129 3.973 0.156 RESID 25 (T): C 173.471 173.471 175.101 -1.630 RESID 25 (T): CA 63.754 63.754 65.083 -1.329 RESID 25 (T): CB 69.467 69.467 68.782 0.685 RESID 25 (T): H 7.801 7.801 7.493 0.308 RESID 26 (H): N 118.158 118.158 118.998 -0.840 RESID 26 (H): HA 4.891 4.891 4.608 0.283 RESID 26 (H): C 171.847 171.847 176.335 -4.488 RESID 26 (H): CA 55.083 55.083 57.020 -1.937 RESID 26 (H): CB 28.686 28.686 29.999 -1.313 RESID 26 (H): H 7.095 7.095 7.485 -0.390 RESID 27 (R): N 120.083 120.083 118.592 1.491 RESID 27 (R): HA 4.400 4.400 4.377 0.023 RESID 27 (R): C 175.194 175.194 176.283 -1.089 RESID 27 (R): CA 56.387 56.387 55.783 0.604 RESID 27 (R): CB 31.260 31.260 29.924 1.335 RESID 27 (R): H 7.630 7.630 7.655 -0.025 RESID 28 (G): N 109.773 109.773 108.581 1.192 RESID 28 (G): CA 44.632 44.632 44.160 0.472 RESID 28 (G): H 8.217 8.217 7.210 1.007 RESID 29 (P): HA 4.387 4.387 4.322 0.065 RESID 29 (P): C 176.069 176.069 175.855 0.214 RESID 29 (P): CA 63.030 63.030 63.280 -0.250 RESID 29 (P): CB 32.227 32.227 31.913 0.314 RESID 30 (A): N 124.277 124.277 125.793 -1.516 RESID 30 (A): HA 4.191 4.191 4.520 -0.329 RESID 30 (A): C 177.466 177.466 176.482 0.984 RESID 30 (A): CA 52.423 52.423 52.339 0.084 RESID 30 (A): CB 19.185 19.185 19.156 0.029 RESID 30 (A): H 8.312 8.312 8.296 0.016 RESID 31 (K): N 120.503 120.503 124.684 -4.181 RESID 31 (K): HA 4.153 4.153 4.348 -0.196 RESID 31 (K): C 173.444 173.444 175.038 -1.594 RESID 31 (K): CA 55.970 55.970 56.259 -0.289 RESID 31 (K): CB 33.189 33.189 33.183 0.006 RESID 31 (K): H 8.160 8.160 8.205 -0.045 RESID 32 (H): N 118.745 118.745 119.146 -0.401 RESID 32 (H): HA 4.642 4.642 4.235 0.407 RESID 32 (H): C 171.199 171.199 174.388 -3.189 RESID 32 (H): CA 55.641 55.641 55.247 0.394 RESID 32 (H): CB 32.293 32.293 30.355 1.938 RESID 32 (H): H 7.888 7.888 8.011 -0.123 RESID 33 (Y): N 120.158 120.158 118.633 1.525 RESID 33 (Y): HA 4.544 4.544 4.819 -0.275 RESID 33 (Y): C 172.174 172.174 173.552 -1.378 RESID 33 (Y): CA 57.776 57.776 55.946 1.830 RESID 33 (Y): CB 39.394 39.394 37.929 1.465 RESID 33 (Y): H 8.672 8.672 7.879 0.793 RESID 34 (M): N 123.629 123.629 123.287 0.342 RESID 34 (M): HA 5.113 5.113 5.001 0.112 RESID 34 (M): C 172.661 172.661 174.953 -2.292 RESID 34 (M): CA 54.285 54.285 54.134 0.151 RESID 34 (M): CB 35.606 35.606 35.666 -0.060 RESID 34 (M): H 8.770 8.770 8.312 0.458 RESID 35 (C): N 128.648 128.648 128.395 0.253 RESID 35 (C): HA 4.814 4.814 5.000 -0.186 RESID 35 (C): CA 57.229 57.229 56.730 0.499 RESID 35 (C): CB 30.413 30.413 27.814 2.599 RESID 35 (C): H 9.412 9.412 8.901 0.511 RESID 36 (P): HA 4.527 4.527 4.230 0.297 RESID 36 (P): C 175.359 175.359 177.138 -1.779 RESID 36 (P): CA 64.130 64.130 65.269 -1.139 RESID 36 (P): CB 32.327 32.327 31.950 0.377 RESID 37 (I): N 121.680 121.680 117.084 4.596 RESID 37 (I): HA 3.906 3.906 3.845 0.061 RESID 37 (I): C 176.316 176.316 177.297 -0.981 RESID 37 (I): CA 63.160 63.160 63.129 0.031 RESID 37 (I): CB 38.333 38.333 38.144 0.189 RESID 37 (I): H 8.802 8.802 8.010 0.792 RESID 38 (C): N 115.962 115.962 114.363 1.599 RESID 38 (C): HA 5.137 5.137 4.797 0.340 RESID 38 (C): C 175.994 175.994 175.581 0.413 RESID 38 (C): CA 58.260 58.260 57.449 0.811 RESID 38 (C): CB 32.806 32.806 29.979 2.827 RESID 38 (C): H 8.070 8.070 7.994 0.076 RESID 39 (G): N 113.286 113.286 108.469 4.817 RESID 39 (G): C 169.495 169.495 174.343 -4.848 RESID 39 (G): CA 46.446 46.446 45.226 1.220 RESID 39 (G): H 8.113 8.113 8.543 -0.430 RESID 40 (E): N 122.500 122.500 118.497 4.003 RESID 40 (E): HA 4.028 4.028 4.296 -0.268 RESID 40 (E): C 171.486 171.486 175.371 -3.885 RESID 40 (E): CA 57.719 57.719 55.228 2.491 RESID 40 (E): CB 30.434 30.434 30.439 -0.006 RESID 40 (E): H 8.119 8.119 8.332 -0.213 RESID 41 (R): N 120.904 120.904 118.841 2.063 RESID 41 (R): HA 4.938 4.938 5.061 -0.123 RESID 41 (R): C 173.428 173.428 175.247 -1.819 RESID 41 (R): CA 55.153 55.153 54.699 0.454 RESID 41 (R): CB 32.810 32.810 32.126 0.684 RESID 41 (R): H 8.051 8.051 8.393 -0.342 RESID 42 (F): N 119.481 119.481 121.349 -1.868 RESID 42 (F): HA 4.688 4.688 4.808 -0.120 RESID 42 (F): CA 56.737 56.737 54.612 2.125 RESID 42 (F): CB 41.976 41.976 41.221 0.755 RESID 42 (F): H 8.856 8.856 8.024 0.832 RESID 43 (P): HA 4.789 4.789 4.045 0.744 RESID 43 (P): C 174.319 174.319 176.500 -2.181 RESID 43 (P): CA 63.666 63.666 64.357 -0.691 RESID 43 (P): CB 32.803 32.803 32.097 0.706 RESID 44 (S): N 110.500 110.500 110.785 -0.285 RESID 44 (S): HA 4.601 4.601 4.529 0.072 RESID 44 (S): C 166.956 166.956 172.659 -5.703 RESID 44 (S): CA 55.700 55.700 57.076 -1.376 RESID 44 (S): CB 67.018 67.018 65.520 1.498 RESID 44 (S): H 7.246 7.246 7.308 -0.062 RESID 45 (L): N 122.780 122.780 123.721 -0.941 RESID 45 (L): HA 3.505 3.505 4.699 -1.194 RESID 45 (L): C 181.968 181.968 175.013 6.955 RESID 45 (L): CA 57.272 57.272 54.621 2.651 RESID 45 (L): CB 41.177 41.177 41.033 0.144 RESID 45 (L): H 8.272 8.272 8.791 -0.519 RESID 46 (L): N 121.552 121.552 118.790 2.762 RESID 46 (L): HA 4.034 4.034 4.734 -0.700 RESID 46 (L): C 180.359 180.359 178.092 2.267 RESID 46 (L): CA 58.636 58.636 56.908 1.728 RESID 46 (L): CB 42.115 42.115 41.354 0.761 RESID 46 (L): H 8.289 8.289 7.552 0.737 RESID 47 (T): N 109.081 109.081 114.774 -5.693 RESID 47 (T): HA 3.980 3.980 3.941 0.039 RESID 47 (T): C 179.649 179.649 176.358 3.291 RESID 47 (T): CA 65.057 65.057 65.685 -0.628 RESID 47 (T): CB 69.160 69.160 68.228 0.933 RESID 47 (T): H 7.456 7.456 8.032 -0.576 RESID 48 (L): N 124.194 124.194 122.002 2.192 RESID 48 (L): HA 3.269 3.269 4.011 -0.742 RESID 48 (L): C 178.335 178.335 177.947 0.388 RESID 48 (L): CA 58.381 58.381 58.320 0.061 RESID 48 (L): CB 40.867 40.867 41.478 -0.611 RESID 48 (L): H 7.582 7.582 7.413 0.169 RESID 49 (T): N 117.072 117.072 114.265 2.807 RESID 49 (T): HA 3.645 3.645 4.002 -0.357 RESID 49 (T): C 175.471 175.471 176.425 -0.954 RESID 49 (T): CA 67.720 67.720 67.107 0.613 RESID 49 (T): CB 68.791 68.791 68.353 0.438 RESID 49 (T): H 8.558 8.558 7.898 0.660 RESID 50 (E): N 120.004 120.004 120.459 -0.455 RESID 50 (E): HA 3.929 3.929 3.940 -0.011 RESID 50 (E): C 179.081 179.081 178.788 0.293 RESID 50 (E): CA 59.130 59.130 58.769 0.361 RESID 50 (E): CB 29.684 29.684 28.971 0.713 RESID 50 (E): H 7.966 7.966 7.854 0.112 RESID 51 (H): N 117.288 117.288 118.855 -1.567 RESID 51 (H): HA 4.249 4.249 4.299 -0.050 RESID 51 (H): C 178.240 178.240 177.082 1.158 RESID 51 (H): CA 58.486 58.486 58.151 0.335 RESID 51 (H): CB 28.064 28.064 29.904 -1.840 RESID 51 (H): H 7.377 7.377 7.399 -0.022 RESID 52 (K): N 120.729 120.729 118.781 1.948 RESID 52 (K): HA 3.678 3.678 3.890 -0.212 RESID 52 (K): C 178.361 178.361 178.310 0.051 RESID 52 (K): CA 60.653 60.653 59.362 1.290 RESID 52 (K): CB 32.460 32.460 32.333 0.127 RESID 52 (K): H 8.572 8.572 7.516 1.056 RESID 53 (V): N 112.220 112.220 114.103 -1.883 RESID 53 (V): HA 4.099 4.099 4.048 0.051 RESID 53 (V): C 175.078 175.078 177.195 -2.117 RESID 53 (V): CA 63.440 63.440 64.906 -1.466 RESID 53 (V): CB 31.387 31.387 31.576 -0.189 RESID 53 (V): H 6.940 6.940 7.457 -0.517 RESID 54 (T): N 110.466 110.466 112.302 -1.836 RESID 54 (T): HA 4.135 4.135 4.229 -0.094 RESID 54 (T): C 171.847 171.847 174.901 -3.054 RESID 54 (T): CA 63.056 63.056 62.098 0.958 RESID 54 (T): CB 69.595 69.595 68.235 1.360 RESID 54 (T): H 7.581 7.581 7.477 0.104 N HA C CA CB H RESID 3 (S): -0.946 -0.118 -3.844 -0.026 1.425 -0.380 RESID 4 (H): -0.053 -0.239 -3.205 0.180 0.706 0.341 RESID 5 (K): 1.032 0.324 -2.552 0.476 -0.465 0.484 RESID 6 (C): -0.497 -0.245 0.098 2.610 2.886 0.199 RESID 7 (N): 1.583 0.244 -3.387 -1.429 -0.202 0.102 RESID 8 (V): 5.325 0.101 -0.858 -0.164 1.570 1.104 RESID 9 (C): 1.908 0.702 -1.209 -1.436 5.170 0.664 RESID 10 (S): 4.087 0.193 -4.633 1.339 0.099 -0.400 RESID 11 (R): 3.207 -0.725 -2.768 3.479 -0.864 0.330 RESID 12 (T): -0.463 0.521 -3.533 -0.321 1.556 -0.279 RESID 13 (F): -3.424 -0.322 -1.833 1.159 1.946 0.019 RESID 14 (F): -3.012 0.357 -1.262 0.697 0.659 0.915 RESID 15 (S): -2.252 0.013 -5.067 -0.820 0.540 0.513 RESID 16 (E): -0.365 -0.685 1.466 -0.837 -0.775 -0.104 RESID 17 (N): 0.806 -0.327 -0.108 0.825 -0.258 0.033 RESID 18 (G): 0.517 ----- -0.218 0.599 ----- -0.216 RESID 19 (L): -0.203 -0.970 -1.571 0.188 -0.874 -0.613 RESID 20 (R): 1.513 -0.215 2.687 1.725 0.617 0.324 RESID 21 (E): -0.301 -0.219 1.605 0.455 0.135 0.247 RESID 22 (H): -1.434 -0.093 1.954 -0.085 -1.703 -0.528 RESID 23 (L): 2.987 -0.383 2.394 0.992 -0.005 0.548 RESID 24 (Q): -0.953 -0.065 0.857 -0.065 0.468 -0.573 RESID 25 (T): 0.190 0.156 -1.630 -1.329 0.685 0.308 RESID 26 (H): -0.840 0.283 -4.488 -1.937 -1.313 -0.390 RESID 27 (R): 1.491 0.023 -1.089 0.604 1.335 -0.025 RESID 28 (G): 1.192 ----- ----- 0.472 ----- 1.007 RESID 29 (P): ----- 0.065 0.214 -0.250 0.314 ----- RESID 30 (A): -1.516 -0.329 0.984 0.084 0.029 0.016 RESID 31 (K): -4.181 -0.196 -1.594 -0.289 0.006 -0.045 RESID 32 (H): -0.401 0.407 -3.189 0.394 1.938 -0.123 RESID 33 (Y): 1.525 -0.275 -1.378 1.830 1.465 0.793 RESID 34 (M): 0.342 0.112 -2.292 0.151 -0.060 0.458 RESID 35 (C): 0.253 -0.186 ----- 0.499 2.599 0.511 RESID 36 (P): ----- 0.297 -1.779 -1.139 0.377 ----- RESID 37 (I): 4.596 0.061 -0.981 0.031 0.189 0.792 RESID 38 (C): 1.599 0.340 0.413 0.811 2.827 0.076 RESID 39 (G): 4.817 ----- -4.848 1.220 ----- -0.430 RESID 40 (E): 4.003 -0.268 -3.885 2.491 -0.006 -0.213 RESID 41 (R): 2.063 -0.123 -1.819 0.454 0.684 -0.342 RESID 42 (F): -1.868 -0.120 ----- 2.125 0.755 0.832 RESID 43 (P): ----- 0.744 -2.181 -0.691 0.706 ----- RESID 44 (S): -0.285 0.072 -5.703 -1.376 1.498 -0.062 RESID 45 (L): -0.941 -1.194 6.955 2.651 0.144 -0.519 RESID 46 (L): 2.762 -0.700 2.267 1.728 0.761 0.737 RESID 47 (T): -5.693 0.039 3.291 -0.628 0.933 -0.576 RESID 48 (L): 2.192 -0.742 0.388 0.061 -0.611 0.169 RESID 49 (T): 2.807 -0.357 -0.954 0.613 0.438 0.660 RESID 50 (E): -0.455 -0.011 0.293 0.361 0.713 0.112 RESID 51 (H): -1.567 -0.050 1.158 0.335 -1.840 -0.022 RESID 52 (K): 1.948 -0.212 0.051 1.290 0.127 1.056 RESID 53 (V): -1.883 0.051 -2.117 -1.466 -0.189 -0.517 RESID 54 (T): -1.836 -0.094 -3.054 0.958 1.360 0.104 DATA CS_STAT_INFO N RMS: 2.346 ppm Count: 50 Average Difference: -0.435 +/- 2.329 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 57 Average Difference: 0.071 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 2.761 ppm Count: 50 Average Difference: 1.148 +/- 2.536 ppm DATA CS_STAT_INFO CA RMS: 1.203 ppm Count: 53 Average Difference: -0.383 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 1.351 ppm Count: 49 Average Difference: -0.582 +/- 1.232 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 50 Average Difference: -0.136 +/- 0.482 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.487 110.487 112.573 -2.086 RESID 2 (G): C 169.148 169.148 174.240 -5.092 RESID 2 (G): CA 45.079 45.079 45.209 -0.130 RESID 2 (G): H 8.216 8.216 8.441 -0.225 RESID 3 (S): N 114.424 114.424 120.423 -5.999 RESID 3 (S): HA 4.357 4.357 4.603 -0.246 RESID 3 (S): C 169.812 169.812 174.340 -4.528 RESID 3 (S): CA 58.382 58.382 57.422 0.960 RESID 3 (S): CB 64.088 64.088 63.349 0.738 RESID 3 (S): H 7.996 7.996 8.012 -0.016 RESID 4 (H): N 122.476 122.476 127.232 -4.756 RESID 4 (H): HA 4.608 4.608 4.661 -0.053 RESID 4 (H): C 170.682 170.682 173.728 -3.046 RESID 4 (H): CA 55.362 55.362 55.297 0.065 RESID 4 (H): CB 30.816 30.816 28.428 2.388 RESID 4 (H): H 8.315 8.315 8.908 -0.593 RESID 5 (K): N 125.975 125.975 122.892 3.083 RESID 5 (K): HA 4.755 4.755 4.603 0.152 RESID 5 (K): C 172.684 172.684 175.575 -2.891 RESID 5 (K): CA 55.663 55.663 55.291 0.372 RESID 5 (K): CB 35.248 35.248 33.904 1.345 RESID 5 (K): H 8.655 8.655 7.809 0.846 RESID 6 (C): N 127.588 127.588 129.365 -1.777 RESID 6 (C): HA 4.456 4.456 4.782 -0.326 RESID 6 (C): C 175.723 175.723 175.866 -0.143 RESID 6 (C): CA 60.218 60.218 57.224 2.994 RESID 6 (C): CB 29.713 29.713 26.216 3.497 RESID 6 (C): H 9.046 9.046 8.784 0.262 RESID 7 (N): N 128.450 128.450 126.962 1.488 RESID 7 (N): HA 4.608 4.608 4.404 0.204 RESID 7 (N): C 172.781 172.781 177.229 -4.448 RESID 7 (N): CA 55.018 55.018 56.171 -1.153 RESID 7 (N): CB 38.141 38.141 37.421 0.720 RESID 7 (N): H 9.075 9.075 8.634 0.441 RESID 8 (V): N 123.473 123.473 119.944 3.529 RESID 8 (V): HA 3.805 3.805 3.660 0.145 RESID 8 (V): C 176.694 176.694 177.429 -0.735 RESID 8 (V): CA 65.026 65.026 65.140 -0.114 RESID 8 (V): CB 32.962 32.962 31.519 1.443 RESID 8 (V): H 9.223 9.223 8.261 0.962 RESID 9 (C): N 118.379 118.379 112.916 5.463 RESID 9 (C): HA 5.159 5.159 4.736 0.423 RESID 9 (C): C 173.754 173.754 175.494 -1.740 RESID 9 (C): CA 58.452 58.452 58.365 0.087 RESID 9 (C): CB 32.344 32.344 29.545 2.799 RESID 9 (C): H 8.457 8.457 8.613 -0.156 RESID 10 (S): N 114.054 114.054 112.246 1.808 RESID 10 (S): HA 4.260 4.260 4.277 -0.017 RESID 10 (S): C 169.209 169.209 173.560 -4.351 RESID 10 (S): CA 61.286 61.286 59.778 1.508 RESID 10 (S): CB 62.173 62.173 61.575 0.598 RESID 10 (S): H 7.910 7.910 8.622 -0.712 RESID 11 (R): N 122.514 122.514 119.728 2.786 RESID 11 (R): HA 4.078 4.078 4.712 -0.634 RESID 11 (R): C 172.193 172.193 175.146 -2.953 RESID 11 (R): CA 57.889 57.889 54.517 3.372 RESID 11 (R): CB 31.569 31.569 31.804 -0.235 RESID 11 (R): H 8.047 8.047 7.639 0.408 RESID 12 (T): N 111.399 111.399 112.894 -1.495 RESID 12 (T): HA 4.896 4.896 4.448 0.448 RESID 12 (T): C 168.910 168.910 173.600 -4.690 RESID 12 (T): CA 60.396 60.396 59.728 0.668 RESID 12 (T): CB 71.239 71.239 69.921 1.318 RESID 12 (T): H 7.716 7.716 7.957 -0.241 RESID 13 (F): N 118.814 118.814 122.285 -3.471 RESID 13 (F): HA 4.440 4.440 4.226 0.214 RESID 13 (F): C 173.256 173.256 174.538 -1.282 RESID 13 (F): CA 57.579 57.579 56.964 0.615 RESID 13 (F): CB 43.109 43.109 38.663 4.446 RESID 13 (F): H 8.527 8.527 8.647 -0.120 RESID 14 (F): N 119.476 119.476 117.649 1.827 RESID 14 (F): HA 4.800 4.800 4.748 0.052 RESID 14 (F): C 173.255 173.255 176.031 -2.776 RESID 14 (F): CA 59.206 59.206 58.979 0.227 RESID 14 (F): CB 39.436 39.436 39.337 0.099 RESID 14 (F): H 8.975 8.975 8.448 0.527 RESID 15 (S): N 111.316 111.316 116.163 -4.847 RESID 15 (S): HA 4.573 4.573 4.948 -0.375 RESID 15 (S): C 169.172 169.172 175.604 -6.432 RESID 15 (S): CA 55.948 55.948 57.510 -1.562 RESID 15 (S): CB 67.029 67.029 65.393 1.636 RESID 15 (S): H 7.813 7.813 8.137 -0.324 RESID 16 (E): N 123.055 123.055 122.263 0.792 RESID 16 (E): HA 3.420 3.420 3.381 0.039 RESID 16 (E): C 179.932 179.932 177.685 2.247 RESID 16 (E): CA 59.294 59.294 59.203 0.090 RESID 16 (E): CB 29.038 29.038 29.140 -0.102 RESID 16 (E): H 8.755 8.755 8.967 -0.212 RESID 17 (N): N 117.537 117.537 116.966 0.571 RESID 17 (N): HA 4.285 4.285 4.551 -0.266 RESID 17 (N): C 177.403 177.403 177.294 0.109 RESID 17 (N): CA 56.444 56.444 54.355 2.089 RESID 17 (N): CB 37.954 37.954 38.084 -0.130 RESID 17 (N): H 8.548 8.548 8.485 0.063 RESID 18 (G): N 108.587 108.587 108.894 -0.307 RESID 18 (G): C 175.491 175.491 176.056 -0.565 RESID 18 (G): CA 46.689 46.689 47.149 -0.460 RESID 18 (G): H 8.038 8.038 8.099 -0.061 RESID 19 (L): N 123.120 123.120 122.734 0.386 RESID 19 (L): HA 3.217 3.217 4.214 -0.997 RESID 19 (L): C 176.975 176.975 178.721 -1.746 RESID 19 (L): CA 57.774 57.774 57.424 0.350 RESID 19 (L): CB 40.895 40.895 41.380 -0.485 RESID 19 (L): H 7.240 7.240 7.456 -0.216 RESID 20 (R): N 119.506 119.506 118.355 1.151 RESID 20 (R): HA 3.784 3.784 3.940 -0.156 RESID 20 (R): C 181.705 181.705 178.568 3.137 RESID 20 (R): CA 60.383 60.383 58.914 1.469 RESID 20 (R): CB 29.927 29.927 29.362 0.565 RESID 20 (R): H 8.426 8.426 7.499 0.927 RESID 21 (E): N 117.954 117.954 119.861 -1.907 RESID 21 (E): HA 3.940 3.940 4.024 -0.084 RESID 21 (E): C 180.973 180.973 178.798 2.175 RESID 21 (E): CA 59.155 59.155 59.479 -0.324 RESID 21 (E): CB 29.622 29.622 29.617 0.005 RESID 21 (E): H 7.961 7.961 8.314 -0.353 RESID 22 (H): N 119.084 119.084 119.484 -0.400 RESID 22 (H): HA 4.236 4.236 4.323 -0.087 RESID 22 (H): C 179.182 179.182 177.374 1.808 RESID 22 (H): CA 58.860 58.860 59.006 -0.146 RESID 22 (H): CB 28.259 28.259 29.841 -1.582 RESID 22 (H): H 7.434 7.434 8.002 -0.568 RESID 23 (L): N 122.153 122.153 118.700 3.453 RESID 23 (L): HA 3.765 3.765 4.361 -0.596 RESID 23 (L): C 181.265 181.265 178.551 2.714 RESID 23 (L): CA 58.587 58.587 57.045 1.542 RESID 23 (L): CB 41.840 41.840 42.332 -0.492 RESID 23 (L): H 8.835 8.835 8.018 0.817 RESID 24 (Q): N 115.740 115.740 116.918 -1.178 RESID 24 (Q): HA 4.008 4.008 4.203 -0.195 RESID 24 (Q): C 178.454 178.454 178.073 0.381 RESID 24 (Q): CA 57.970 57.970 58.524 -0.554 RESID 24 (Q): CB 28.431 28.431 29.344 -0.913 RESID 24 (Q): H 7.142 7.142 7.802 -0.660 RESID 25 (T): N 109.376 109.376 112.297 -2.921 RESID 25 (T): HA 4.129 4.129 4.166 -0.037 RESID 25 (T): C 173.471 173.471 176.017 -2.546 RESID 25 (T): CA 63.754 63.754 64.595 -0.841 RESID 25 (T): CB 69.467 69.467 68.655 0.812 RESID 25 (T): H 7.801 7.801 7.962 -0.161 RESID 26 (H): N 118.158 118.158 121.523 -3.365 RESID 26 (H): HA 4.891 4.891 4.296 0.595 RESID 26 (H): C 171.847 171.847 175.753 -3.906 RESID 26 (H): CA 55.083 55.083 58.001 -2.918 RESID 26 (H): CB 28.686 28.686 29.296 -0.610 RESID 26 (H): H 7.095 7.095 7.795 -0.700 RESID 27 (R): N 120.083 120.083 117.200 2.883 RESID 27 (R): HA 4.400 4.400 4.251 0.149 RESID 27 (R): C 175.194 175.194 177.530 -2.336 RESID 27 (R): CA 56.387 56.387 56.906 -0.518 RESID 27 (R): CB 31.260 31.260 29.948 1.312 RESID 27 (R): H 7.630 7.630 7.706 -0.076 RESID 28 (G): N 109.773 109.773 109.968 -0.195 RESID 28 (G): CA 44.632 44.632 43.806 0.826 RESID 28 (G): H 8.217 8.217 7.663 0.554 RESID 29 (P): HA 4.387 4.387 4.521 -0.134 RESID 29 (P): C 176.069 176.069 175.975 0.094 RESID 29 (P): CA 63.030 63.030 62.631 0.399 RESID 29 (P): CB 32.227 32.227 32.726 -0.499 RESID 30 (A): N 124.277 124.277 125.671 -1.394 RESID 30 (A): HA 4.191 4.191 4.557 -0.366 RESID 30 (A): C 177.466 177.466 176.511 0.955 RESID 30 (A): CA 52.423 52.423 51.292 1.131 RESID 30 (A): CB 19.185 19.185 19.386 -0.201 RESID 30 (A): H 8.312 8.312 8.444 -0.132 RESID 31 (K): N 120.503 120.503 120.152 0.351 RESID 31 (K): HA 4.153 4.153 4.268 -0.115 RESID 31 (K): C 173.444 173.444 175.800 -2.356 RESID 31 (K): CA 55.970 55.970 55.574 0.396 RESID 31 (K): CB 33.189 33.189 33.099 0.090 RESID 31 (K): H 8.160 8.160 7.769 0.391 RESID 32 (H): N 118.745 118.745 122.444 -3.699 RESID 32 (H): HA 4.642 4.642 5.093 -0.451 RESID 32 (H): C 171.199 171.199 175.005 -3.806 RESID 32 (H): CA 55.641 55.641 55.152 0.489 RESID 32 (H): CB 32.293 32.293 30.294 1.999 RESID 32 (H): H 7.888 7.888 8.527 -0.639 RESID 33 (Y): N 120.158 120.158 123.765 -3.607 RESID 33 (Y): HA 4.544 4.544 4.569 -0.025 RESID 33 (Y): C 172.174 172.174 175.208 -3.034 RESID 33 (Y): CA 57.776 57.776 57.948 -0.172 RESID 33 (Y): CB 39.394 39.394 38.770 0.624 RESID 33 (Y): H 8.672 8.672 8.628 0.044 RESID 34 (M): N 123.629 123.629 124.557 -0.928 RESID 34 (M): HA 5.113 5.113 4.956 0.157 RESID 34 (M): C 172.661 172.661 175.683 -3.022 RESID 34 (M): CA 54.285 54.285 54.481 -0.196 RESID 34 (M): CB 35.606 35.606 35.220 0.386 RESID 34 (M): H 8.770 8.770 8.372 0.398 RESID 35 (C): N 128.648 128.648 127.259 1.389 RESID 35 (C): HA 4.814 4.814 4.896 -0.082 RESID 35 (C): CA 57.229 57.229 57.226 0.003 RESID 35 (C): CB 30.413 30.413 27.644 2.769 RESID 35 (C): H 9.412 9.412 8.767 0.645 RESID 36 (P): HA 4.527 4.527 4.373 0.154 RESID 36 (P): C 175.359 175.359 177.253 -1.894 RESID 36 (P): CA 64.130 64.130 64.967 -0.837 RESID 36 (P): CB 32.327 32.327 32.082 0.245 RESID 37 (I): N 121.680 121.680 117.868 3.812 RESID 37 (I): HA 3.906 3.906 3.881 0.025 RESID 37 (I): C 176.316 176.316 177.564 -1.248 RESID 37 (I): CA 63.160 63.160 63.176 -0.016 RESID 37 (I): CB 38.333 38.333 38.153 0.180 RESID 37 (I): H 8.802 8.802 7.895 0.907 RESID 38 (C): N 115.962 115.962 115.718 0.244 RESID 38 (C): HA 5.137 5.137 4.828 0.309 RESID 38 (C): C 175.994 175.994 175.714 0.280 RESID 38 (C): CA 58.260 58.260 58.439 -0.179 RESID 38 (C): CB 32.806 32.806 30.342 2.464 RESID 38 (C): H 8.070 8.070 8.290 -0.220 RESID 39 (G): N 113.286 113.286 111.348 1.938 RESID 39 (G): C 169.495 169.495 174.210 -4.715 RESID 39 (G): CA 46.446 46.446 45.012 1.434 RESID 39 (G): H 8.113 8.113 8.574 -0.461 RESID 40 (E): N 122.500 122.500 119.003 3.497 RESID 40 (E): HA 4.028 4.028 4.319 -0.291 RESID 40 (E): C 171.486 171.486 175.239 -3.753 RESID 40 (E): CA 57.719 57.719 54.857 2.862 RESID 40 (E): CB 30.434 30.434 30.751 -0.317 RESID 40 (E): H 8.119 8.119 8.518 -0.399 RESID 41 (R): N 120.904 120.904 121.126 -0.222 RESID 41 (R): HA 4.938 4.938 4.314 0.624 RESID 41 (R): C 173.428 173.428 175.501 -2.073 RESID 41 (R): CA 55.153 55.153 55.879 -0.726 RESID 41 (R): CB 32.810 32.810 31.252 1.558 RESID 41 (R): H 8.051 8.051 8.558 -0.507 RESID 42 (F): N 119.481 119.481 122.960 -3.479 RESID 42 (F): HA 4.688 4.688 5.046 -0.358 RESID 42 (F): CA 56.737 56.737 55.148 1.589 RESID 42 (F): CB 41.976 41.976 40.736 1.240 RESID 42 (F): H 8.856 8.856 8.345 0.511 RESID 43 (P): HA 4.789 4.789 4.586 0.203 RESID 43 (P): C 174.319 174.319 177.007 -2.688 RESID 43 (P): CA 63.666 63.666 64.633 -0.967 RESID 43 (P): CB 32.803 32.803 32.583 0.220 RESID 44 (S): N 110.500 110.500 112.318 -1.818 RESID 44 (S): HA 4.601 4.601 4.909 -0.308 RESID 44 (S): C 166.956 166.956 173.894 -6.938 RESID 44 (S): CA 55.700 55.700 57.529 -1.829 RESID 44 (S): CB 67.018 67.018 66.127 0.891 RESID 44 (S): H 7.246 7.246 7.543 -0.297 RESID 45 (L): N 122.780 122.780 124.488 -1.708 RESID 45 (L): HA 3.505 3.505 4.103 -0.598 RESID 45 (L): C 181.968 181.968 175.154 6.814 RESID 45 (L): CA 57.272 57.272 54.752 2.521 RESID 45 (L): CB 41.177 41.177 39.359 1.818 RESID 45 (L): H 8.272 8.272 8.453 -0.181 RESID 46 (L): N 121.552 121.552 120.628 0.924 RESID 46 (L): HA 4.034 4.034 4.457 -0.423 RESID 46 (L): C 180.359 180.359 178.193 2.166 RESID 46 (L): CA 58.636 58.636 57.144 1.492 RESID 46 (L): CB 42.115 42.115 41.865 0.250 RESID 46 (L): H 8.289 8.289 7.887 0.402 RESID 47 (T): N 109.081 109.081 115.671 -6.590 RESID 47 (T): HA 3.980 3.980 4.245 -0.265 RESID 47 (T): C 179.649 179.649 176.504 3.145 RESID 47 (T): CA 65.057 65.057 65.344 -0.287 RESID 47 (T): CB 69.160 69.160 68.577 0.583 RESID 47 (T): H 7.456 7.456 7.862 -0.406 RESID 48 (L): N 124.194 124.194 122.155 2.039 RESID 48 (L): HA 3.269 3.269 3.204 0.065 RESID 48 (L): C 178.335 178.335 178.190 0.145 RESID 48 (L): CA 58.381 58.381 58.259 0.122 RESID 48 (L): CB 40.867 40.867 41.222 -0.355 RESID 48 (L): H 7.582 7.582 7.173 0.409 RESID 49 (T): N 117.072 117.072 114.586 2.486 RESID 49 (T): HA 3.645 3.645 3.883 -0.238 RESID 49 (T): C 175.471 175.471 176.924 -1.453 RESID 49 (T): CA 67.720 67.720 66.882 0.838 RESID 49 (T): CB 68.791 68.791 68.213 0.578 RESID 49 (T): H 8.558 8.558 7.989 0.569 RESID 50 (E): N 120.004 120.004 121.232 -1.228 RESID 50 (E): HA 3.929 3.929 3.913 0.016 RESID 50 (E): C 179.081 179.081 178.954 0.127 RESID 50 (E): CA 59.130 59.130 59.333 -0.203 RESID 50 (E): CB 29.684 29.684 29.496 0.188 RESID 50 (E): H 7.966 7.966 7.881 0.085 RESID 51 (H): N 117.288 117.288 119.365 -2.077 RESID 51 (H): HA 4.249 4.249 4.288 -0.039 RESID 51 (H): C 178.240 178.240 176.674 1.566 RESID 51 (H): CA 58.486 58.486 58.785 -0.299 RESID 51 (H): CB 28.064 28.064 29.845 -1.781 RESID 51 (H): H 7.377 7.377 7.826 -0.449 RESID 52 (K): N 120.729 120.729 118.584 2.145 RESID 52 (K): HA 3.678 3.678 4.031 -0.353 RESID 52 (K): C 178.361 178.361 179.105 -0.744 RESID 52 (K): CA 60.653 60.653 59.169 1.484 RESID 52 (K): CB 32.460 32.460 32.555 -0.095 RESID 52 (K): H 8.572 8.572 7.767 0.805 RESID 53 (V): N 112.220 112.220 113.010 -0.790 RESID 53 (V): HA 4.099 4.099 4.023 0.076 RESID 53 (V): C 175.078 175.078 177.682 -2.604 RESID 53 (V): CA 63.440 63.440 64.601 -1.161 RESID 53 (V): CB 31.387 31.387 31.927 -0.540 RESID 53 (V): H 6.940 6.940 7.512 -0.572 RESID 54 (T): N 110.466 110.466 112.504 -2.038 RESID 54 (T): HA 4.135 4.135 4.281 -0.146 RESID 54 (T): C 171.847 171.847 174.457 -2.610 RESID 54 (T): CA 63.056 63.056 60.785 2.271 RESID 54 (T): CB 69.595 69.595 67.816 1.779 RESID 54 (T): H 7.581 7.581 7.541 0.040 N HA C CA CB H RESID 3 (S): -5.999 -0.246 -4.528 0.960 0.738 -0.016 RESID 4 (H): -4.756 -0.053 -3.046 0.065 2.388 -0.593 RESID 5 (K): 3.083 0.152 -2.891 0.372 1.345 0.846 RESID 6 (C): -1.777 -0.326 -0.143 2.994 3.497 0.262 RESID 7 (N): 1.488 0.204 -4.448 -1.153 0.720 0.441 RESID 8 (V): 3.529 0.145 -0.735 -0.114 1.443 0.962 RESID 9 (C): 5.463 0.423 -1.740 0.087 2.799 -0.156 RESID 10 (S): 1.808 -0.017 -4.351 1.508 0.598 -0.712 RESID 11 (R): 2.786 -0.634 -2.953 3.372 -0.235 0.408 RESID 12 (T): -1.495 0.448 -4.690 0.668 1.318 -0.241 RESID 13 (F): -3.471 0.214 -1.282 0.615 4.446 -0.120 RESID 14 (F): 1.827 0.052 -2.776 0.227 0.099 0.527 RESID 15 (S): -4.847 -0.375 -6.432 -1.562 1.636 -0.324 RESID 16 (E): 0.792 0.039 2.247 0.090 -0.102 -0.212 RESID 17 (N): 0.571 -0.266 0.109 2.089 -0.130 0.063 RESID 18 (G): -0.307 ----- -0.565 -0.460 ----- -0.061 RESID 19 (L): 0.386 -0.997 -1.746 0.350 -0.485 -0.216 RESID 20 (R): 1.151 -0.156 3.137 1.469 0.565 0.927 RESID 21 (E): -1.907 -0.084 2.175 -0.324 0.005 -0.353 RESID 22 (H): -0.400 -0.087 1.808 -0.146 -1.582 -0.568 RESID 23 (L): 3.453 -0.596 2.714 1.542 -0.492 0.817 RESID 24 (Q): -1.178 -0.195 0.381 -0.554 -0.913 -0.660 RESID 25 (T): -2.921 -0.037 -2.546 -0.841 0.812 -0.161 RESID 26 (H): -3.365 0.595 -3.906 -2.918 -0.610 -0.700 RESID 27 (R): 2.883 0.149 -2.336 -0.518 1.312 -0.076 RESID 28 (G): -0.195 ----- ----- 0.826 ----- 0.554 RESID 29 (P): ----- -0.134 0.094 0.399 -0.499 ----- RESID 30 (A): -1.394 -0.366 0.955 1.131 -0.201 -0.132 RESID 31 (K): 0.351 -0.115 -2.356 0.396 0.090 0.391 RESID 32 (H): -3.699 -0.451 -3.806 0.489 1.999 -0.639 RESID 33 (Y): -3.607 -0.025 -3.034 -0.172 0.624 0.044 RESID 34 (M): -0.928 0.157 -3.022 -0.196 0.386 0.398 RESID 35 (C): 1.389 -0.082 ----- 0.003 2.769 0.645 RESID 36 (P): ----- 0.154 -1.894 -0.837 0.245 ----- RESID 37 (I): 3.812 0.025 -1.248 -0.016 0.180 0.907 RESID 38 (C): 0.244 0.309 0.280 -0.179 2.464 -0.220 RESID 39 (G): 1.938 ----- -4.715 1.434 ----- -0.461 RESID 40 (E): 3.497 -0.291 -3.753 2.862 -0.317 -0.399 RESID 41 (R): -0.222 0.624 -2.073 -0.726 1.558 -0.507 RESID 42 (F): -3.479 -0.358 ----- 1.589 1.240 0.511 RESID 43 (P): ----- 0.203 -2.688 -0.967 0.220 ----- RESID 44 (S): -1.818 -0.308 -6.938 -1.829 0.891 -0.297 RESID 45 (L): -1.708 -0.598 6.814 2.521 1.818 -0.181 RESID 46 (L): 0.924 -0.423 2.166 1.492 0.250 0.402 RESID 47 (T): -6.590 -0.265 3.145 -0.287 0.583 -0.406 RESID 48 (L): 2.039 0.065 0.145 0.122 -0.355 0.409 RESID 49 (T): 2.486 -0.238 -1.453 0.838 0.578 0.569 RESID 50 (E): -1.228 0.016 0.127 -0.203 0.188 0.085 RESID 51 (H): -2.077 -0.039 1.566 -0.299 -1.781 -0.449 RESID 52 (K): 2.145 -0.353 -0.744 1.484 -0.095 0.805 RESID 53 (V): -0.790 0.076 -2.604 -1.161 -0.540 -0.572 RESID 54 (T): -2.038 -0.146 -2.610 2.271 1.779 0.040 DATA CS_STAT_INFO N RMS: 2.722 ppm Count: 50 Average Difference: 0.325 +/- 2.730 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 57 Average Difference: 0.083 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 3.063 ppm Count: 50 Average Difference: 1.426 +/- 2.738 ppm DATA CS_STAT_INFO CA RMS: 1.279 ppm Count: 53 Average Difference: -0.352 +/- 1.241 ppm DATA CS_STAT_INFO CB RMS: 1.404 ppm Count: 49 Average Difference: -0.678 +/- 1.242 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 50 Average Difference: -0.027 +/- 0.491 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.487 110.487 109.857 0.630 RESID 2 (G): C 169.148 169.148 175.266 -6.118 RESID 2 (G): CA 45.079 45.079 44.667 0.412 RESID 2 (G): H 8.216 8.216 8.555 -0.339 RESID 3 (S): N 114.424 114.424 116.523 -2.099 RESID 3 (S): HA 4.357 4.357 4.355 0.002 RESID 3 (S): C 169.812 169.812 173.761 -3.949 RESID 3 (S): CA 58.382 58.382 59.348 -0.966 RESID 3 (S): CB 64.088 64.088 62.720 1.368 RESID 3 (S): H 7.996 7.996 8.536 -0.540 RESID 4 (H): N 122.476 122.476 127.022 -4.546 RESID 4 (H): HA 4.608 4.608 4.748 -0.140 RESID 4 (H): C 170.682 170.682 173.305 -2.623 RESID 4 (H): CA 55.362 55.362 55.138 0.224 RESID 4 (H): CB 30.816 30.816 29.244 1.572 RESID 4 (H): H 8.315 8.315 8.493 -0.178 RESID 5 (K): N 125.975 125.975 123.511 2.464 RESID 5 (K): HA 4.755 4.755 4.630 0.125 RESID 5 (K): C 172.684 172.684 175.247 -2.563 RESID 5 (K): CA 55.663 55.663 54.817 0.846 RESID 5 (K): CB 35.248 35.248 35.128 0.120 RESID 5 (K): H 8.655 8.655 8.206 0.449 RESID 6 (C): N 127.588 127.588 126.774 0.814 RESID 6 (C): HA 4.456 4.456 4.698 -0.242 RESID 6 (C): C 175.723 175.723 175.500 0.223 RESID 6 (C): CA 60.218 60.218 58.405 1.813 RESID 6 (C): CB 29.713 29.713 26.902 2.811 RESID 6 (C): H 9.046 9.046 8.802 0.244 RESID 7 (N): N 128.450 128.450 126.406 2.044 RESID 7 (N): HA 4.608 4.608 4.460 0.148 RESID 7 (N): C 172.781 172.781 176.884 -4.103 RESID 7 (N): CA 55.018 55.018 56.227 -1.209 RESID 7 (N): CB 38.141 38.141 38.586 -0.445 RESID 7 (N): H 9.075 9.075 8.955 0.120 RESID 8 (V): N 123.473 123.473 119.253 4.220 RESID 8 (V): HA 3.805 3.805 3.648 0.157 RESID 8 (V): C 176.694 176.694 177.021 -0.327 RESID 8 (V): CA 65.026 65.026 65.254 -0.228 RESID 8 (V): CB 32.962 32.962 30.552 2.410 RESID 8 (V): H 9.223 9.223 8.124 1.099 RESID 9 (C): N 118.379 118.379 117.145 1.234 RESID 9 (C): HA 5.159 5.159 4.485 0.674 RESID 9 (C): C 173.754 173.754 175.334 -1.580 RESID 9 (C): CA 58.452 58.452 59.826 -1.374 RESID 9 (C): CB 32.344 32.344 28.324 4.020 RESID 9 (C): H 8.457 8.457 8.021 0.436 RESID 10 (S): N 114.054 114.054 110.719 3.335 RESID 10 (S): HA 4.260 4.260 4.143 0.117 RESID 10 (S): C 169.209 169.209 173.570 -4.361 RESID 10 (S): CA 61.286 61.286 60.151 1.135 RESID 10 (S): CB 62.173 62.173 61.904 0.269 RESID 10 (S): H 7.910 7.910 8.545 -0.635 RESID 11 (R): N 122.514 122.514 118.758 3.756 RESID 11 (R): HA 4.078 4.078 4.754 -0.676 RESID 11 (R): C 172.193 172.193 174.652 -2.459 RESID 11 (R): CA 57.889 57.889 54.440 3.449 RESID 11 (R): CB 31.569 31.569 32.244 -0.675 RESID 11 (R): H 8.047 8.047 7.741 0.306 RESID 12 (T): N 111.399 111.399 112.102 -0.703 RESID 12 (T): HA 4.896 4.896 4.546 0.350 RESID 12 (T): C 168.910 168.910 172.956 -4.046 RESID 12 (T): CA 60.396 60.396 60.826 -0.430 RESID 12 (T): CB 71.239 71.239 70.544 0.695 RESID 12 (T): H 7.716 7.716 8.074 -0.358 RESID 13 (F): N 118.814 118.814 122.049 -3.235 RESID 13 (F): HA 4.440 4.440 4.728 -0.288 RESID 13 (F): C 173.256 173.256 175.582 -2.326 RESID 13 (F): CA 57.579 57.579 57.019 0.560 RESID 13 (F): CB 43.109 43.109 41.762 1.347 RESID 13 (F): H 8.527 8.527 8.852 -0.325 RESID 14 (F): N 119.476 119.476 123.690 -4.214 RESID 14 (F): HA 4.800 4.800 4.293 0.507 RESID 14 (F): C 173.255 173.255 174.812 -1.557 RESID 14 (F): CA 59.206 59.206 59.625 -0.419 RESID 14 (F): CB 39.436 39.436 39.654 -0.218 RESID 14 (F): H 8.975 8.975 8.263 0.712 RESID 15 (S): N 111.316 111.316 113.938 -2.622 RESID 15 (S): HA 4.573 4.573 4.582 -0.009 RESID 15 (S): C 169.172 169.172 175.100 -5.928 RESID 15 (S): CA 55.948 55.948 57.461 -1.513 RESID 15 (S): CB 67.029 67.029 65.129 1.899 RESID 15 (S): H 7.813 7.813 8.278 -0.465 RESID 16 (E): N 123.055 123.055 123.940 -0.885 RESID 16 (E): HA 3.420 3.420 4.060 -0.640 RESID 16 (E): C 179.932 179.932 177.690 2.242 RESID 16 (E): CA 59.294 59.294 58.991 0.303 RESID 16 (E): CB 29.038 29.038 28.668 0.371 RESID 16 (E): H 8.755 8.755 9.000 -0.245 RESID 17 (N): N 117.537 117.537 117.867 -0.330 RESID 17 (N): HA 4.285 4.285 4.519 -0.234 RESID 17 (N): C 177.403 177.403 177.753 -0.350 RESID 17 (N): CA 56.444 56.444 55.719 0.725 RESID 17 (N): CB 37.954 37.954 37.437 0.517 RESID 17 (N): H 8.548 8.548 8.525 0.023 RESID 18 (G): N 108.587 108.587 109.057 -0.470 RESID 18 (G): C 175.491 175.491 175.590 -0.099 RESID 18 (G): CA 46.689 46.689 46.292 0.397 RESID 18 (G): H 8.038 8.038 8.302 -0.264 RESID 19 (L): N 123.120 123.120 122.583 0.537 RESID 19 (L): HA 3.217 3.217 4.117 -0.900 RESID 19 (L): C 176.975 176.975 178.499 -1.524 RESID 19 (L): CA 57.774 57.774 57.633 0.141 RESID 19 (L): CB 40.895 40.895 41.731 -0.836 RESID 19 (L): H 7.240 7.240 7.807 -0.567 RESID 20 (R): N 119.506 119.506 117.671 1.835 RESID 20 (R): HA 3.784 3.784 4.027 -0.243 RESID 20 (R): C 181.705 181.705 178.509 3.196 RESID 20 (R): CA 60.383 60.383 58.567 1.816 RESID 20 (R): CB 29.927 29.927 29.544 0.383 RESID 20 (R): H 8.426 8.426 7.595 0.831 RESID 21 (E): N 117.954 117.954 118.379 -0.425 RESID 21 (E): HA 3.940 3.940 4.105 -0.165 RESID 21 (E): C 180.973 180.973 179.121 1.852 RESID 21 (E): CA 59.155 59.155 58.744 0.411 RESID 21 (E): CB 29.622 29.622 29.716 -0.094 RESID 21 (E): H 7.961 7.961 7.778 0.183 RESID 22 (H): N 119.084 119.084 120.050 -0.966 RESID 22 (H): HA 4.236 4.236 4.327 -0.091 RESID 22 (H): C 179.182 179.182 177.211 1.971 RESID 22 (H): CA 58.860 58.860 58.711 0.149 RESID 22 (H): CB 28.259 28.259 29.799 -1.540 RESID 22 (H): H 7.434 7.434 7.906 -0.472 RESID 23 (L): N 122.153 122.153 118.067 4.086 RESID 23 (L): HA 3.765 3.765 4.138 -0.373 RESID 23 (L): C 181.265 181.265 179.038 2.227 RESID 23 (L): CA 58.587 58.587 57.525 1.062 RESID 23 (L): CB 41.840 41.840 41.588 0.252 RESID 23 (L): H 8.835 8.835 8.102 0.733 RESID 24 (Q): N 115.740 115.740 116.125 -0.385 RESID 24 (Q): HA 4.008 4.008 4.126 -0.118 RESID 24 (Q): C 178.454 178.454 177.278 1.176 RESID 24 (Q): CA 57.970 57.970 57.748 0.222 RESID 24 (Q): CB 28.431 28.431 28.579 -0.148 RESID 24 (Q): H 7.142 7.142 7.572 -0.430 RESID 25 (T): N 109.376 109.376 109.968 -0.592 RESID 25 (T): HA 4.129 4.129 4.026 0.103 RESID 25 (T): C 173.471 173.471 174.678 -1.207 RESID 25 (T): CA 63.754 63.754 63.228 0.526 RESID 25 (T): CB 69.467 69.467 68.395 1.072 RESID 25 (T): H 7.801 7.801 7.273 0.528 RESID 26 (H): N 118.158 118.158 118.690 -0.532 RESID 26 (H): HA 4.891 4.891 4.787 0.103 RESID 26 (H): C 171.847 171.847 175.280 -3.433 RESID 26 (H): CA 55.083 55.083 55.838 -0.755 RESID 26 (H): CB 28.686 28.686 30.670 -1.984 RESID 26 (H): H 7.095 7.095 7.467 -0.372 RESID 27 (R): N 120.083 120.083 121.568 -1.485 RESID 27 (R): HA 4.400 4.400 4.091 0.309 RESID 27 (R): C 175.194 175.194 176.900 -1.706 RESID 27 (R): CA 56.387 56.387 58.076 -1.689 RESID 27 (R): CB 31.260 31.260 30.663 0.597 RESID 27 (R): H 7.630 7.630 7.544 0.086 RESID 28 (G): N 109.773 109.773 106.687 3.086 RESID 28 (G): CA 44.632 44.632 44.373 0.259 RESID 28 (G): H 8.217 8.217 8.046 0.171 RESID 29 (P): HA 4.387 4.387 4.589 -0.202 RESID 29 (P): C 176.069 176.069 176.442 -0.373 RESID 29 (P): CA 63.030 63.030 62.851 0.179 RESID 29 (P): CB 32.227 32.227 32.192 0.035 RESID 30 (A): N 124.277 124.277 123.226 1.051 RESID 30 (A): HA 4.191 4.191 4.490 -0.299 RESID 30 (A): C 177.466 177.466 177.576 -0.110 RESID 30 (A): CA 52.423 52.423 52.270 0.153 RESID 30 (A): CB 19.185 19.185 19.629 -0.444 RESID 30 (A): H 8.312 8.312 8.349 -0.037 RESID 31 (K): N 120.503 120.503 121.898 -1.395 RESID 31 (K): HA 4.153 4.153 4.423 -0.270 RESID 31 (K): C 173.444 173.444 174.849 -1.405 RESID 31 (K): CA 55.970 55.970 56.089 -0.119 RESID 31 (K): CB 33.189 33.189 31.354 1.835 RESID 31 (K): H 8.160 8.160 8.190 -0.030 RESID 32 (H): N 118.745 118.745 119.527 -0.782 RESID 32 (H): HA 4.642 4.642 5.433 -0.791 RESID 32 (H): C 171.199 171.199 173.868 -2.669 RESID 32 (H): CA 55.641 55.641 54.679 0.962 RESID 32 (H): CB 32.293 32.293 30.183 2.110 RESID 32 (H): H 7.888 7.888 8.173 -0.285 RESID 33 (Y): N 120.158 120.158 125.925 -5.767 RESID 33 (Y): HA 4.544 4.544 4.462 0.082 RESID 33 (Y): C 172.174 172.174 174.785 -2.611 RESID 33 (Y): CA 57.776 57.776 58.154 -0.378 RESID 33 (Y): CB 39.394 39.394 40.221 -0.827 RESID 33 (Y): H 8.672 8.672 8.446 0.226 RESID 34 (M): N 123.629 123.629 128.956 -5.327 RESID 34 (M): HA 5.113 5.113 4.708 0.405 RESID 34 (M): C 172.661 172.661 175.151 -2.490 RESID 34 (M): CA 54.285 54.285 54.739 -0.454 RESID 34 (M): CB 35.606 35.606 33.176 2.430 RESID 34 (M): H 8.770 8.770 8.035 0.735 RESID 35 (C): N 128.648 128.648 129.069 -0.421 RESID 35 (C): HA 4.814 4.814 4.730 0.084 RESID 35 (C): CA 57.229 57.229 57.931 -0.702 RESID 35 (C): CB 30.413 30.413 27.438 2.975 RESID 35 (C): H 9.412 9.412 8.672 0.740 RESID 36 (P): HA 4.527 4.527 4.242 0.285 RESID 36 (P): C 175.359 175.359 177.205 -1.846 RESID 36 (P): CA 64.130 64.130 65.532 -1.402 RESID 36 (P): CB 32.327 32.327 31.906 0.421 RESID 37 (I): N 121.680 121.680 117.011 4.669 RESID 37 (I): HA 3.906 3.906 4.005 -0.099 RESID 37 (I): C 176.316 176.316 177.356 -1.040 RESID 37 (I): CA 63.160 63.160 62.768 0.392 RESID 37 (I): CB 38.333 38.333 38.315 0.018 RESID 37 (I): H 8.802 8.802 8.633 0.169 RESID 38 (C): N 115.962 115.962 115.260 0.702 RESID 38 (C): HA 5.137 5.137 4.995 0.142 RESID 38 (C): C 175.994 175.994 176.211 -0.217 RESID 38 (C): CA 58.260 58.260 57.586 0.674 RESID 38 (C): CB 32.806 32.806 29.931 2.875 RESID 38 (C): H 8.070 8.070 8.371 -0.301 RESID 39 (G): N 113.286 113.286 111.478 1.808 RESID 39 (G): C 169.495 169.495 175.197 -5.702 RESID 39 (G): CA 46.446 46.446 46.153 0.293 RESID 39 (G): H 8.113 8.113 8.044 0.068 RESID 40 (E): N 122.500 122.500 120.169 2.331 RESID 40 (E): HA 4.028 4.028 4.363 -0.335 RESID 40 (E): C 171.486 171.486 176.476 -4.990 RESID 40 (E): CA 57.719 57.719 56.811 0.908 RESID 40 (E): CB 30.434 30.434 30.580 -0.146 RESID 40 (E): H 8.119 8.119 7.808 0.311 RESID 41 (R): N 120.904 120.904 121.330 -0.426 RESID 41 (R): HA 4.938 4.938 5.017 -0.079 RESID 41 (R): C 173.428 173.428 175.942 -2.514 RESID 41 (R): CA 55.153 55.153 55.830 -0.677 RESID 41 (R): CB 32.810 32.810 31.413 1.397 RESID 41 (R): H 8.051 8.051 8.425 -0.374 RESID 42 (F): N 119.481 119.481 124.506 -5.025 RESID 42 (F): HA 4.688 4.688 4.995 -0.307 RESID 42 (F): CA 56.737 56.737 54.927 1.810 RESID 42 (F): CB 41.976 41.976 41.309 0.667 RESID 42 (F): H 8.856 8.856 8.410 0.446 RESID 43 (P): HA 4.789 4.789 4.745 0.044 RESID 43 (P): C 174.319 174.319 176.387 -2.068 RESID 43 (P): CA 63.666 63.666 63.495 0.171 RESID 43 (P): CB 32.803 32.803 31.991 0.812 RESID 44 (S): N 110.500 110.500 112.721 -2.221 RESID 44 (S): HA 4.601 4.601 4.687 -0.086 RESID 44 (S): C 166.956 166.956 173.073 -6.117 RESID 44 (S): CA 55.700 55.700 56.596 -0.896 RESID 44 (S): CB 67.018 67.018 65.745 1.273 RESID 44 (S): H 7.246 7.246 7.664 -0.418 RESID 45 (L): N 122.780 122.780 118.261 4.519 RESID 45 (L): HA 3.505 3.505 4.591 -1.086 RESID 45 (L): C 181.968 181.968 175.474 6.494 RESID 45 (L): CA 57.272 57.272 55.251 2.021 RESID 45 (L): CB 41.177 41.177 40.114 1.063 RESID 45 (L): H 8.272 8.272 8.836 -0.564 RESID 46 (L): N 121.552 121.552 117.467 4.085 RESID 46 (L): HA 4.034 4.034 4.530 -0.496 RESID 46 (L): C 180.359 180.359 178.555 1.804 RESID 46 (L): CA 58.636 58.636 55.670 2.966 RESID 46 (L): CB 42.115 42.115 43.913 -1.798 RESID 46 (L): H 8.289 8.289 7.498 0.791 RESID 47 (T): N 109.081 109.081 115.322 -6.241 RESID 47 (T): HA 3.980 3.980 4.257 -0.277 RESID 47 (T): C 179.649 179.649 176.528 3.121 RESID 47 (T): CA 65.057 65.057 65.585 -0.528 RESID 47 (T): CB 69.160 69.160 69.267 -0.107 RESID 47 (T): H 7.456 7.456 8.059 -0.603 RESID 48 (L): N 124.194 124.194 122.153 2.041 RESID 48 (L): HA 3.269 3.269 3.527 -0.258 RESID 48 (L): C 178.335 178.335 177.847 0.488 RESID 48 (L): CA 58.381 58.381 58.082 0.299 RESID 48 (L): CB 40.867 40.867 41.122 -0.255 RESID 48 (L): H 7.582 7.582 7.494 0.088 RESID 49 (T): N 117.072 117.072 114.439 2.633 RESID 49 (T): HA 3.645 3.645 3.782 -0.137 RESID 49 (T): C 175.471 175.471 176.760 -1.289 RESID 49 (T): CA 67.720 67.720 67.389 0.331 RESID 49 (T): CB 68.791 68.791 68.344 0.447 RESID 49 (T): H 8.558 8.558 7.946 0.612 RESID 50 (E): N 120.004 120.004 120.984 -0.980 RESID 50 (E): HA 3.929 3.929 3.947 -0.018 RESID 50 (E): C 179.081 179.081 178.733 0.348 RESID 50 (E): CA 59.130 59.130 59.158 -0.028 RESID 50 (E): CB 29.684 29.684 29.664 0.020 RESID 50 (E): H 7.966 7.966 7.760 0.206 RESID 51 (H): N 117.288 117.288 118.862 -1.574 RESID 51 (H): HA 4.249 4.249 4.166 0.083 RESID 51 (H): C 178.240 178.240 176.804 1.436 RESID 51 (H): CA 58.486 58.486 59.059 -0.573 RESID 51 (H): CB 28.064 28.064 29.524 -1.460 RESID 51 (H): H 7.377 7.377 7.659 -0.282 RESID 52 (K): N 120.729 120.729 117.399 3.330 RESID 52 (K): HA 3.678 3.678 4.016 -0.338 RESID 52 (K): C 178.361 178.361 178.893 -0.532 RESID 52 (K): CA 60.653 60.653 58.872 1.781 RESID 52 (K): CB 32.460 32.460 32.206 0.254 RESID 52 (K): H 8.572 8.572 8.017 0.555 RESID 53 (V): N 112.220 112.220 115.330 -3.110 RESID 53 (V): HA 4.099 4.099 3.957 0.142 RESID 53 (V): C 175.078 175.078 177.239 -2.161 RESID 53 (V): CA 63.440 63.440 64.617 -1.177 RESID 53 (V): CB 31.387 31.387 31.576 -0.189 RESID 53 (V): H 6.940 6.940 7.468 -0.528 RESID 54 (T): N 110.466 110.466 113.895 -3.429 RESID 54 (T): HA 4.135 4.135 4.315 -0.180 RESID 54 (T): C 171.847 171.847 174.484 -2.637 RESID 54 (T): CA 63.056 63.056 61.177 1.879 RESID 54 (T): CB 69.595 69.595 67.685 1.910 RESID 54 (T): H 7.581 7.581 7.591 -0.010 N HA C CA CB H RESID 3 (S): -2.099 0.002 -3.949 -0.966 1.368 -0.540 RESID 4 (H): -4.546 -0.140 -2.623 0.224 1.572 -0.178 RESID 5 (K): 2.464 0.125 -2.563 0.846 0.120 0.449 RESID 6 (C): 0.814 -0.242 0.223 1.813 2.811 0.244 RESID 7 (N): 2.044 0.148 -4.103 -1.209 -0.445 0.120 RESID 8 (V): 4.220 0.157 -0.327 -0.228 2.410 1.099 RESID 9 (C): 1.234 0.674 -1.580 -1.374 4.020 0.436 RESID 10 (S): 3.335 0.117 -4.361 1.135 0.269 -0.635 RESID 11 (R): 3.756 -0.676 -2.459 3.449 -0.675 0.306 RESID 12 (T): -0.703 0.350 -4.046 -0.430 0.695 -0.358 RESID 13 (F): -3.235 -0.288 -2.326 0.560 1.347 -0.325 RESID 14 (F): -4.214 0.507 -1.557 -0.419 -0.218 0.712 RESID 15 (S): -2.622 -0.009 -5.928 -1.513 1.899 -0.465 RESID 16 (E): -0.885 -0.640 2.242 0.303 0.371 -0.245 RESID 17 (N): -0.330 -0.234 -0.350 0.725 0.517 0.023 RESID 18 (G): -0.470 ----- -0.099 0.397 ----- -0.264 RESID 19 (L): 0.537 -0.900 -1.524 0.141 -0.836 -0.567 RESID 20 (R): 1.835 -0.243 3.196 1.816 0.383 0.831 RESID 21 (E): -0.425 -0.165 1.852 0.411 -0.094 0.183 RESID 22 (H): -0.966 -0.091 1.971 0.149 -1.540 -0.472 RESID 23 (L): 4.086 -0.373 2.227 1.062 0.252 0.733 RESID 24 (Q): -0.385 -0.118 1.176 0.222 -0.148 -0.430 RESID 25 (T): -0.592 0.103 -1.207 0.526 1.072 0.528 RESID 26 (H): -0.532 0.103 -3.433 -0.755 -1.984 -0.372 RESID 27 (R): -1.485 0.309 -1.706 -1.689 0.597 0.086 RESID 28 (G): 3.086 ----- ----- 0.259 ----- 0.171 RESID 29 (P): ----- -0.202 -0.373 0.179 0.035 ----- RESID 30 (A): 1.051 -0.299 -0.110 0.153 -0.444 -0.037 RESID 31 (K): -1.395 -0.270 -1.405 -0.119 1.835 -0.030 RESID 32 (H): -0.782 -0.791 -2.669 0.962 2.110 -0.285 RESID 33 (Y): -5.767 0.082 -2.611 -0.378 -0.827 0.226 RESID 34 (M): -5.327 0.405 -2.490 -0.454 2.430 0.735 RESID 35 (C): -0.421 0.084 ----- -0.702 2.975 0.740 RESID 36 (P): ----- 0.285 -1.846 -1.402 0.421 ----- RESID 37 (I): 4.669 -0.099 -1.040 0.392 0.018 0.169 RESID 38 (C): 0.702 0.142 -0.217 0.674 2.875 -0.301 RESID 39 (G): 1.808 ----- -5.702 0.293 ----- 0.068 RESID 40 (E): 2.331 -0.335 -4.990 0.908 -0.146 0.311 RESID 41 (R): -0.426 -0.079 -2.514 -0.677 1.397 -0.374 RESID 42 (F): -5.025 -0.307 ----- 1.810 0.667 0.446 RESID 43 (P): ----- 0.044 -2.068 0.171 0.812 ----- RESID 44 (S): -2.221 -0.086 -6.117 -0.896 1.273 -0.418 RESID 45 (L): 4.519 -1.086 6.494 2.021 1.063 -0.564 RESID 46 (L): 4.085 -0.496 1.804 2.966 -1.798 0.791 RESID 47 (T): -6.241 -0.277 3.121 -0.528 -0.107 -0.603 RESID 48 (L): 2.041 -0.258 0.488 0.299 -0.255 0.088 RESID 49 (T): 2.633 -0.137 -1.289 0.331 0.447 0.612 RESID 50 (E): -0.980 -0.018 0.348 -0.028 0.020 0.206 RESID 51 (H): -1.574 0.083 1.436 -0.573 -1.460 -0.282 RESID 52 (K): 3.330 -0.338 -0.532 1.781 0.254 0.555 RESID 53 (V): -3.110 0.142 -2.161 -1.177 -0.189 -0.528 RESID 54 (T): -3.429 -0.180 -2.637 1.879 1.910 -0.010 DATA CS_STAT_INFO N RMS: 2.834 ppm Count: 50 Average Difference: 0.100 +/- 2.861 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 57 Average Difference: 0.087 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 2.903 ppm Count: 50 Average Difference: 1.289 +/- 2.627 ppm DATA CS_STAT_INFO CA RMS: 1.112 ppm Count: 53 Average Difference: -0.259 +/- 1.092 ppm DATA CS_STAT_INFO CB RMS: 1.408 ppm Count: 49 Average Difference: -0.593 +/- 1.290 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 50 Average Difference: -0.045 +/- 0.461 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.487 110.487 108.068 2.419 RESID 2 (G): C 169.148 169.148 173.300 -4.152 RESID 2 (G): CA 45.079 45.079 45.492 -0.413 RESID 2 (G): H 8.216 8.216 8.686 -0.470 RESID 3 (S): N 114.424 114.424 114.009 0.415 RESID 3 (S): HA 4.357 4.357 5.061 -0.704 RESID 3 (S): C 169.812 169.812 173.145 -3.333 RESID 3 (S): CA 58.382 58.382 58.217 0.165 RESID 3 (S): CB 64.088 64.088 65.087 -0.999 RESID 3 (S): H 7.996 7.996 7.537 0.459 RESID 4 (H): N 122.476 122.476 125.511 -3.035 RESID 4 (H): HA 4.608 4.608 4.864 -0.256 RESID 4 (H): C 170.682 170.682 173.667 -2.985 RESID 4 (H): CA 55.362 55.362 54.729 0.633 RESID 4 (H): CB 30.816 30.816 33.484 -2.668 RESID 4 (H): H 8.315 8.315 8.174 0.141 RESID 5 (K): N 125.975 125.975 124.569 1.406 RESID 5 (K): HA 4.755 4.755 4.434 0.321 RESID 5 (K): C 172.684 172.684 175.931 -3.247 RESID 5 (K): CA 55.663 55.663 55.795 -0.132 RESID 5 (K): CB 35.248 35.248 33.111 2.137 RESID 5 (K): H 8.655 8.655 7.724 0.931 RESID 6 (C): N 127.588 127.588 129.223 -1.635 RESID 6 (C): HA 4.456 4.456 4.740 -0.284 RESID 6 (C): C 175.723 175.723 175.630 0.093 RESID 6 (C): CA 60.218 60.218 57.803 2.414 RESID 6 (C): CB 29.713 29.713 25.554 4.159 RESID 6 (C): H 9.046 9.046 8.805 0.241 RESID 7 (N): N 128.450 128.450 126.008 2.442 RESID 7 (N): HA 4.608 4.608 4.186 0.422 RESID 7 (N): C 172.781 172.781 176.574 -3.793 RESID 7 (N): CA 55.018 55.018 57.446 -2.428 RESID 7 (N): CB 38.141 38.141 38.190 -0.049 RESID 7 (N): H 9.075 9.075 8.523 0.552 RESID 8 (V): N 123.473 123.473 119.769 3.704 RESID 8 (V): HA 3.805 3.805 3.776 0.029 RESID 8 (V): C 176.694 176.694 177.826 -1.132 RESID 8 (V): CA 65.026 65.026 65.379 -0.353 RESID 8 (V): CB 32.962 32.962 31.468 1.494 RESID 8 (V): H 9.223 9.223 8.372 0.851 RESID 9 (C): N 118.379 118.379 117.330 1.049 RESID 9 (C): HA 5.159 5.159 4.322 0.837 RESID 9 (C): C 173.754 173.754 175.625 -1.871 RESID 9 (C): CA 58.452 58.452 60.200 -1.748 RESID 9 (C): CB 32.344 32.344 27.214 5.130 RESID 9 (C): H 8.457 8.457 8.595 -0.138 RESID 10 (S): N 114.054 114.054 110.074 3.980 RESID 10 (S): HA 4.260 4.260 4.134 0.126 RESID 10 (S): C 169.209 169.209 173.902 -4.693 RESID 10 (S): CA 61.286 61.286 59.825 1.461 RESID 10 (S): CB 62.173 62.173 62.050 0.123 RESID 10 (S): H 7.910 7.910 8.398 -0.488 RESID 11 (R): N 122.514 122.514 120.305 2.209 RESID 11 (R): HA 4.078 4.078 4.809 -0.731 RESID 11 (R): C 172.193 172.193 174.375 -2.182 RESID 11 (R): CA 57.889 57.889 54.818 3.071 RESID 11 (R): CB 31.569 31.569 33.684 -2.115 RESID 11 (R): H 8.047 8.047 7.860 0.187 RESID 12 (T): N 111.399 111.399 114.091 -2.692 RESID 12 (T): HA 4.896 4.896 5.045 -0.149 RESID 12 (T): C 168.910 168.910 173.403 -4.493 RESID 12 (T): CA 60.396 60.396 60.343 0.053 RESID 12 (T): CB 71.239 71.239 70.523 0.716 RESID 12 (T): H 7.716 7.716 8.072 -0.356 RESID 13 (F): N 118.814 118.814 123.018 -4.204 RESID 13 (F): HA 4.440 4.440 4.708 -0.268 RESID 13 (F): C 173.256 173.256 176.549 -3.293 RESID 13 (F): CA 57.579 57.579 56.853 0.726 RESID 13 (F): CB 43.109 43.109 41.083 2.026 RESID 13 (F): H 8.527 8.527 9.054 -0.527 RESID 14 (F): N 119.476 119.476 123.017 -3.541 RESID 14 (F): HA 4.800 4.800 4.197 0.603 RESID 14 (F): C 173.255 173.255 175.441 -2.186 RESID 14 (F): CA 59.206 59.206 60.466 -1.260 RESID 14 (F): CB 39.436 39.436 39.754 -0.318 RESID 14 (F): H 8.975 8.975 8.843 0.132 RESID 15 (S): N 111.316 111.316 112.154 -0.838 RESID 15 (S): HA 4.573 4.573 4.627 -0.054 RESID 15 (S): C 169.172 169.172 174.650 -5.478 RESID 15 (S): CA 55.948 55.948 55.936 0.012 RESID 15 (S): CB 67.029 67.029 63.861 3.168 RESID 15 (S): H 7.813 7.813 8.056 -0.243 RESID 16 (E): N 123.055 123.055 127.767 -4.712 RESID 16 (E): HA 3.420 3.420 4.156 -0.736 RESID 16 (E): C 179.932 179.932 177.972 1.960 RESID 16 (E): CA 59.294 59.294 58.928 0.366 RESID 16 (E): CB 29.038 29.038 29.425 -0.387 RESID 16 (E): H 8.755 8.755 8.999 -0.244 RESID 17 (N): N 117.537 117.537 119.354 -1.817 RESID 17 (N): HA 4.285 4.285 4.543 -0.258 RESID 17 (N): C 177.403 177.403 177.566 -0.163 RESID 17 (N): CA 56.444 56.444 55.408 1.036 RESID 17 (N): CB 37.954 37.954 38.303 -0.349 RESID 17 (N): H 8.548 8.548 8.016 0.532 RESID 18 (G): N 108.587 108.587 107.849 0.738 RESID 18 (G): C 175.491 175.491 176.192 -0.701 RESID 18 (G): CA 46.689 46.689 46.520 0.169 RESID 18 (G): H 8.038 8.038 7.951 0.087 RESID 19 (L): N 123.120 123.120 123.381 -0.261 RESID 19 (L): HA 3.217 3.217 3.841 -0.624 RESID 19 (L): C 176.975 176.975 178.416 -1.441 RESID 19 (L): CA 57.774 57.774 57.619 0.155 RESID 19 (L): CB 40.895 40.895 41.686 -0.791 RESID 19 (L): H 7.240 7.240 7.890 -0.650 RESID 20 (R): N 119.506 119.506 118.257 1.249 RESID 20 (R): HA 3.784 3.784 3.896 -0.112 RESID 20 (R): C 181.705 181.705 178.826 2.879 RESID 20 (R): CA 60.383 60.383 59.944 0.439 RESID 20 (R): CB 29.927 29.927 29.959 -0.031 RESID 20 (R): H 8.426 8.426 8.001 0.425 RESID 21 (E): N 117.954 117.954 118.370 -0.416 RESID 21 (E): HA 3.940 3.940 3.960 -0.020 RESID 21 (E): C 180.973 180.973 177.490 3.483 RESID 21 (E): CA 59.155 59.155 59.105 0.049 RESID 21 (E): CB 29.622 29.622 29.669 -0.047 RESID 21 (E): H 7.961 7.961 7.971 -0.010 RESID 22 (H): N 119.084 119.084 116.943 2.141 RESID 22 (H): HA 4.236 4.236 4.199 0.037 RESID 22 (H): C 179.182 179.182 177.062 2.120 RESID 22 (H): CA 58.860 58.860 58.297 0.563 RESID 22 (H): CB 28.259 28.259 29.584 -1.325 RESID 22 (H): H 7.434 7.434 7.579 -0.145 RESID 23 (L): N 122.153 122.153 120.302 1.851 RESID 23 (L): HA 3.765 3.765 3.891 -0.126 RESID 23 (L): C 181.265 181.265 179.101 2.164 RESID 23 (L): CA 58.587 58.587 57.598 0.989 RESID 23 (L): CB 41.840 41.840 41.782 0.058 RESID 23 (L): H 8.835 8.835 8.026 0.809 RESID 24 (Q): N 115.740 115.740 116.381 -0.641 RESID 24 (Q): HA 4.008 4.008 4.025 -0.017 RESID 24 (Q): C 178.454 178.454 177.810 0.644 RESID 24 (Q): CA 57.970 57.970 58.441 -0.471 RESID 24 (Q): CB 28.431 28.431 28.494 -0.062 RESID 24 (Q): H 7.142 7.142 7.830 -0.688 RESID 25 (T): N 109.376 109.376 111.248 -1.872 RESID 25 (T): HA 4.129 4.129 4.032 0.097 RESID 25 (T): C 173.471 173.471 176.204 -2.733 RESID 25 (T): CA 63.754 63.754 64.521 -0.767 RESID 25 (T): CB 69.467 69.467 68.338 1.129 RESID 25 (T): H 7.801 7.801 7.420 0.381 RESID 26 (H): N 118.158 118.158 120.049 -1.891 RESID 26 (H): HA 4.891 4.891 4.562 0.329 RESID 26 (H): C 171.847 171.847 176.368 -4.521 RESID 26 (H): CA 55.083 55.083 58.224 -3.141 RESID 26 (H): CB 28.686 28.686 29.663 -0.977 RESID 26 (H): H 7.095 7.095 7.405 -0.310 RESID 27 (R): N 120.083 120.083 120.253 -0.170 RESID 27 (R): HA 4.400 4.400 4.338 0.062 RESID 27 (R): C 175.194 175.194 176.490 -1.296 RESID 27 (R): CA 56.387 56.387 56.463 -0.076 RESID 27 (R): CB 31.260 31.260 32.065 -0.805 RESID 27 (R): H 7.630 7.630 7.710 -0.080 RESID 28 (G): N 109.773 109.773 107.406 2.367 RESID 28 (G): CA 44.632 44.632 44.063 0.569 RESID 28 (G): H 8.217 8.217 7.763 0.454 RESID 29 (P): HA 4.387 4.387 4.461 -0.074 RESID 29 (P): C 176.069 176.069 177.152 -1.083 RESID 29 (P): CA 63.030 63.030 62.523 0.507 RESID 29 (P): CB 32.227 32.227 32.448 -0.221 RESID 30 (A): N 124.277 124.277 124.241 0.036 RESID 30 (A): HA 4.191 4.191 4.394 -0.203 RESID 30 (A): C 177.466 177.466 176.438 1.028 RESID 30 (A): CA 52.423 52.423 52.134 0.289 RESID 30 (A): CB 19.185 19.185 17.470 1.715 RESID 30 (A): H 8.312 8.312 8.711 -0.399 RESID 31 (K): N 120.503 120.503 119.733 0.770 RESID 31 (K): HA 4.153 4.153 4.784 -0.631 RESID 31 (K): C 173.444 173.444 175.574 -2.130 RESID 31 (K): CA 55.970 55.970 55.415 0.555 RESID 31 (K): CB 33.189 33.189 36.117 -2.928 RESID 31 (K): H 8.160 8.160 8.078 0.082 RESID 32 (H): N 118.745 118.745 120.135 -1.390 RESID 32 (H): HA 4.642 4.642 4.260 0.382 RESID 32 (H): C 171.199 171.199 173.371 -2.172 RESID 32 (H): CA 55.641 55.641 57.199 -1.558 RESID 32 (H): CB 32.293 32.293 28.222 4.071 RESID 32 (H): H 7.888 7.888 8.699 -0.811 RESID 33 (Y): N 120.158 120.158 122.586 -2.428 RESID 33 (Y): HA 4.544 4.544 4.745 -0.201 RESID 33 (Y): C 172.174 172.174 174.157 -1.983 RESID 33 (Y): CA 57.776 57.776 57.214 0.562 RESID 33 (Y): CB 39.394 39.394 40.237 -0.843 RESID 33 (Y): H 8.672 8.672 8.230 0.442 RESID 34 (M): N 123.629 123.629 124.644 -1.015 RESID 34 (M): HA 5.113 5.113 4.906 0.207 RESID 34 (M): C 172.661 172.661 175.876 -3.215 RESID 34 (M): CA 54.285 54.285 54.356 -0.071 RESID 34 (M): CB 35.606 35.606 34.500 1.106 RESID 34 (M): H 8.770 8.770 8.356 0.414 RESID 35 (C): N 128.648 128.648 127.683 0.965 RESID 35 (C): HA 4.814 4.814 4.821 -0.007 RESID 35 (C): CA 57.229 57.229 56.783 0.446 RESID 35 (C): CB 30.413 30.413 27.481 2.932 RESID 35 (C): H 9.412 9.412 8.770 0.642 RESID 36 (P): HA 4.527 4.527 4.392 0.135 RESID 36 (P): C 175.359 175.359 177.184 -1.825 RESID 36 (P): CA 64.130 64.130 65.068 -0.938 RESID 36 (P): CB 32.327 32.327 31.996 0.331 RESID 37 (I): N 121.680 121.680 118.467 3.213 RESID 37 (I): HA 3.906 3.906 3.908 -0.002 RESID 37 (I): C 176.316 176.316 177.663 -1.347 RESID 37 (I): CA 63.160 63.160 63.037 0.123 RESID 37 (I): CB 38.333 38.333 38.201 0.132 RESID 37 (I): H 8.802 8.802 7.920 0.882 RESID 38 (C): N 115.962 115.962 115.484 0.478 RESID 38 (C): HA 5.137 5.137 4.835 0.302 RESID 38 (C): C 175.994 175.994 175.660 0.334 RESID 38 (C): CA 58.260 58.260 58.386 -0.126 RESID 38 (C): CB 32.806 32.806 30.468 2.338 RESID 38 (C): H 8.070 8.070 8.257 -0.187 RESID 39 (G): N 113.286 113.286 111.498 1.788 RESID 39 (G): C 169.495 169.495 174.252 -4.757 RESID 39 (G): CA 46.446 46.446 45.055 1.391 RESID 39 (G): H 8.113 8.113 8.568 -0.455 RESID 40 (E): N 122.500 122.500 118.911 3.589 RESID 40 (E): HA 4.028 4.028 4.352 -0.324 RESID 40 (E): C 171.486 171.486 175.237 -3.751 RESID 40 (E): CA 57.719 57.719 54.684 3.035 RESID 40 (E): CB 30.434 30.434 30.847 -0.413 RESID 40 (E): H 8.119 8.119 8.469 -0.350 RESID 41 (R): N 120.904 120.904 120.194 0.710 RESID 41 (R): HA 4.938 4.938 4.145 0.793 RESID 41 (R): C 173.428 173.428 175.585 -2.157 RESID 41 (R): CA 55.153 55.153 56.443 -1.290 RESID 41 (R): CB 32.810 32.810 31.053 1.757 RESID 41 (R): H 8.051 8.051 8.469 -0.418 RESID 42 (F): N 119.481 119.481 121.717 -2.236 RESID 42 (F): HA 4.688 4.688 4.970 -0.282 RESID 42 (F): CA 56.737 56.737 55.108 1.629 RESID 42 (F): CB 41.976 41.976 41.231 0.745 RESID 42 (F): H 8.856 8.856 8.549 0.307 RESID 43 (P): HA 4.789 4.789 4.480 0.309 RESID 43 (P): C 174.319 174.319 176.482 -2.163 RESID 43 (P): CA 63.666 63.666 64.515 -0.849 RESID 43 (P): CB 32.803 32.803 32.092 0.711 RESID 44 (S): N 110.500 110.500 112.731 -2.231 RESID 44 (S): HA 4.601 4.601 4.764 -0.163 RESID 44 (S): C 166.956 166.956 172.423 -5.467 RESID 44 (S): CA 55.700 55.700 57.132 -1.432 RESID 44 (S): CB 67.018 67.018 64.984 2.034 RESID 44 (S): H 7.246 7.246 7.746 -0.500 RESID 45 (L): N 122.780 122.780 122.538 0.242 RESID 45 (L): HA 3.505 3.505 4.273 -0.768 RESID 45 (L): C 181.968 181.968 175.245 6.723 RESID 45 (L): CA 57.272 57.272 54.057 3.215 RESID 45 (L): CB 41.177 41.177 39.260 1.917 RESID 45 (L): H 8.272 8.272 8.122 0.150 RESID 46 (L): N 121.552 121.552 119.929 1.623 RESID 46 (L): HA 4.034 4.034 4.453 -0.419 RESID 46 (L): C 180.359 180.359 177.852 2.507 RESID 46 (L): CA 58.636 58.636 56.942 1.694 RESID 46 (L): CB 42.115 42.115 43.445 -1.330 RESID 46 (L): H 8.289 8.289 7.735 0.554 RESID 47 (T): N 109.081 109.081 115.391 -6.310 RESID 47 (T): HA 3.980 3.980 4.326 -0.346 RESID 47 (T): C 179.649 179.649 176.346 3.303 RESID 47 (T): CA 65.057 65.057 65.228 -0.171 RESID 47 (T): CB 69.160 69.160 69.057 0.103 RESID 47 (T): H 7.456 7.456 7.614 -0.158 RESID 48 (L): N 124.194 124.194 121.976 2.218 RESID 48 (L): HA 3.269 3.269 3.324 -0.055 RESID 48 (L): C 178.335 178.335 177.939 0.396 RESID 48 (L): CA 58.381 58.381 58.089 0.292 RESID 48 (L): CB 40.867 40.867 41.093 -0.226 RESID 48 (L): H 7.582 7.582 7.486 0.096 RESID 49 (T): N 117.072 117.072 114.723 2.349 RESID 49 (T): HA 3.645 3.645 3.852 -0.207 RESID 49 (T): C 175.471 175.471 176.739 -1.268 RESID 49 (T): CA 67.720 67.720 67.116 0.604 RESID 49 (T): CB 68.791 68.791 68.211 0.580 RESID 49 (T): H 8.558 8.558 7.999 0.559 RESID 50 (E): N 120.004 120.004 120.425 -0.421 RESID 50 (E): HA 3.929 3.929 3.935 -0.006 RESID 50 (E): C 179.081 179.081 178.331 0.750 RESID 50 (E): CA 59.130 59.130 58.971 0.159 RESID 50 (E): CB 29.684 29.684 29.495 0.189 RESID 50 (E): H 7.966 7.966 7.596 0.370 RESID 51 (H): N 117.288 117.288 118.328 -1.040 RESID 51 (H): HA 4.249 4.249 4.148 0.101 RESID 51 (H): C 178.240 178.240 176.858 1.382 RESID 51 (H): CA 58.486 58.486 58.925 -0.439 RESID 51 (H): CB 28.064 28.064 29.738 -1.674 RESID 51 (H): H 7.377 7.377 7.729 -0.352 RESID 52 (K): N 120.729 120.729 119.090 1.639 RESID 52 (K): HA 3.678 3.678 4.027 -0.349 RESID 52 (K): C 178.361 178.361 178.688 -0.327 RESID 52 (K): CA 60.653 60.653 59.182 1.471 RESID 52 (K): CB 32.460 32.460 32.350 0.110 RESID 52 (K): H 8.572 8.572 7.729 0.843 RESID 53 (V): N 112.220 112.220 116.346 -4.126 RESID 53 (V): HA 4.099 4.099 3.877 0.222 RESID 53 (V): C 175.078 175.078 177.042 -1.964 RESID 53 (V): CA 63.440 63.440 64.986 -1.546 RESID 53 (V): CB 31.387 31.387 31.526 -0.139 RESID 53 (V): H 6.940 6.940 7.940 -1.000 RESID 54 (T): N 110.466 110.466 110.094 0.372 RESID 54 (T): HA 4.135 4.135 4.321 -0.186 RESID 54 (T): C 171.847 171.847 174.895 -3.048 RESID 54 (T): CA 63.056 63.056 61.788 1.268 RESID 54 (T): CB 69.595 69.595 70.309 -0.715 RESID 54 (T): H 7.581 7.581 7.533 0.048 N HA C CA CB H RESID 3 (S): 0.415 -0.704 -3.333 0.165 -0.999 0.459 RESID 4 (H): -3.035 -0.256 -2.985 0.633 -2.668 0.141 RESID 5 (K): 1.406 0.321 -3.247 -0.132 2.137 0.931 RESID 6 (C): -1.635 -0.284 0.093 2.414 4.159 0.241 RESID 7 (N): 2.442 0.422 -3.793 -2.428 -0.049 0.552 RESID 8 (V): 3.704 0.029 -1.132 -0.353 1.494 0.851 RESID 9 (C): 1.049 0.837 -1.871 -1.748 5.130 -0.138 RESID 10 (S): 3.980 0.126 -4.693 1.461 0.123 -0.488 RESID 11 (R): 2.209 -0.731 -2.182 3.071 -2.115 0.187 RESID 12 (T): -2.692 -0.149 -4.493 0.053 0.716 -0.356 RESID 13 (F): -4.204 -0.268 -3.293 0.726 2.026 -0.527 RESID 14 (F): -3.541 0.603 -2.186 -1.260 -0.318 0.132 RESID 15 (S): -0.838 -0.054 -5.478 0.012 3.168 -0.243 RESID 16 (E): -4.712 -0.736 1.960 0.366 -0.387 -0.244 RESID 17 (N): -1.817 -0.258 -0.163 1.036 -0.349 0.532 RESID 18 (G): 0.738 ----- -0.701 0.169 ----- 0.087 RESID 19 (L): -0.261 -0.624 -1.441 0.155 -0.791 -0.650 RESID 20 (R): 1.249 -0.112 2.879 0.439 -0.031 0.425 RESID 21 (E): -0.416 -0.020 3.483 0.049 -0.047 -0.010 RESID 22 (H): 2.141 0.037 2.120 0.563 -1.325 -0.145 RESID 23 (L): 1.851 -0.126 2.164 0.989 0.058 0.809 RESID 24 (Q): -0.641 -0.017 0.644 -0.471 -0.062 -0.688 RESID 25 (T): -1.872 0.097 -2.733 -0.767 1.129 0.381 RESID 26 (H): -1.891 0.329 -4.521 -3.141 -0.977 -0.310 RESID 27 (R): -0.170 0.062 -1.296 -0.076 -0.805 -0.080 RESID 28 (G): 2.367 ----- ----- 0.569 ----- 0.454 RESID 29 (P): ----- -0.074 -1.083 0.507 -0.221 ----- RESID 30 (A): 0.036 -0.203 1.028 0.289 1.715 -0.399 RESID 31 (K): 0.770 -0.631 -2.130 0.555 -2.928 0.082 RESID 32 (H): -1.390 0.382 -2.172 -1.558 4.071 -0.811 RESID 33 (Y): -2.428 -0.201 -1.983 0.562 -0.843 0.442 RESID 34 (M): -1.015 0.207 -3.215 -0.071 1.106 0.414 RESID 35 (C): 0.965 -0.007 ----- 0.446 2.932 0.642 RESID 36 (P): ----- 0.135 -1.825 -0.938 0.331 ----- RESID 37 (I): 3.213 -0.002 -1.347 0.123 0.132 0.882 RESID 38 (C): 0.478 0.302 0.334 -0.126 2.338 -0.187 RESID 39 (G): 1.788 ----- -4.757 1.391 ----- -0.455 RESID 40 (E): 3.589 -0.324 -3.751 3.035 -0.413 -0.350 RESID 41 (R): 0.710 0.793 -2.157 -1.290 1.757 -0.418 RESID 42 (F): -2.236 -0.282 ----- 1.629 0.745 0.307 RESID 43 (P): ----- 0.309 -2.163 -0.849 0.711 ----- RESID 44 (S): -2.231 -0.163 -5.467 -1.432 2.034 -0.500 RESID 45 (L): 0.242 -0.768 6.723 3.215 1.917 0.150 RESID 46 (L): 1.623 -0.419 2.507 1.694 -1.330 0.554 RESID 47 (T): -6.310 -0.346 3.303 -0.171 0.103 -0.158 RESID 48 (L): 2.218 -0.055 0.396 0.292 -0.226 0.096 RESID 49 (T): 2.349 -0.207 -1.268 0.604 0.580 0.559 RESID 50 (E): -0.421 -0.006 0.750 0.159 0.189 0.370 RESID 51 (H): -1.040 0.101 1.382 -0.439 -1.674 -0.352 RESID 52 (K): 1.639 -0.349 -0.327 1.471 0.110 0.843 RESID 53 (V): -4.126 0.222 -1.964 -1.546 -0.139 -1.000 RESID 54 (T): 0.372 -0.186 -3.048 1.268 -0.715 0.048 DATA CS_STAT_INFO N RMS: 2.324 ppm Count: 50 Average Difference: 0.059 +/- 2.347 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 57 Average Difference: 0.047 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 2.872 ppm Count: 50 Average Difference: 1.252 +/- 2.611 ppm DATA CS_STAT_INFO CA RMS: 1.272 ppm Count: 53 Average Difference: -0.206 +/- 1.267 ppm DATA CS_STAT_INFO CB RMS: 1.722 ppm Count: 49 Average Difference: -0.439 +/- 1.682 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 50 Average Difference: -0.052 +/- 0.485 ppm