For BMRB entry 19487: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.407 117.407 116.687 0.720 RESID 2 (S): HA 4.489 4.489 4.334 0.155 RESID 2 (S): C 176.003 176.003 175.063 0.940 RESID 2 (S): CA 61.265 61.265 61.096 0.169 RESID 2 (S): CB 66.930 66.930 63.647 3.283 RESID 2 (S): H 8.038 8.038 9.080 -1.042 RESID 3 (D): N 122.561 122.561 121.213 1.348 RESID 3 (D): HA 4.589 4.589 4.713 -0.124 RESID 3 (D): C 175.831 175.831 175.587 0.244 RESID 3 (D): CA 57.207 57.207 55.419 1.788 RESID 3 (D): CB 44.183 44.183 41.520 2.663 RESID 3 (D): H 8.506 8.506 8.678 -0.172 RESID 4 (L): N 123.656 123.656 120.211 3.445 RESID 4 (L): HA 4.548 4.548 4.744 -0.196 RESID 4 (L): CA 56.089 56.089 51.505 4.584 RESID 4 (L): H 8.187 8.187 7.575 0.612 RESID 7 (P): HA 4.361 4.361 4.652 -0.291 RESID 7 (P): C 175.043 175.043 176.345 -1.302 RESID 7 (P): CA 64.870 64.870 62.179 2.691 RESID 7 (P): CB 35.143 35.143 32.700 2.443 RESID 8 (S): N 116.762 116.762 117.083 -0.321 RESID 8 (S): HA 3.925 3.925 4.649 -0.724 RESID 8 (S): CA 60.475 60.475 56.013 4.462 RESID 8 (S): CB 65.096 65.096 63.170 1.926 RESID 8 (S): H 8.302 8.302 8.298 0.004 RESID 11 (A): HA 4.218 4.218 4.088 0.130 RESID 11 (A): C 178.565 178.565 179.218 -0.653 RESID 11 (A): CA 55.637 55.637 54.363 1.274 RESID 11 (A): CB 21.863 21.863 18.463 3.400 RESID 12 (A): N 125.155 125.155 120.603 4.552 RESID 12 (A): HA 4.247 4.247 4.214 0.033 RESID 12 (A): C 177.718 177.718 179.182 -1.464 RESID 12 (A): CA 56.529 56.529 53.890 2.639 RESID 12 (A): CB 22.033 22.033 18.135 3.898 RESID 12 (A): H 8.596 8.596 8.517 0.079 RESID 13 (A): N 122.474 122.474 119.907 2.567 RESID 13 (A): HA 4.387 4.387 4.293 0.094 RESID 13 (A): C 177.521 177.521 178.324 -0.803 RESID 13 (A): CA 55.079 55.079 54.418 0.661 RESID 13 (A): CB 22.732 22.732 18.425 4.307 RESID 13 (A): H 8.117 8.117 7.357 0.760 RESID 14 (T): N 114.271 114.271 111.376 2.895 RESID 14 (T): HA 4.196 4.196 4.414 -0.218 RESID 14 (T): C 174.319 174.319 176.174 -1.855 RESID 14 (T): CA 65.631 65.631 64.041 1.590 RESID 14 (T): CB 72.638 72.638 69.422 3.216 RESID 14 (T): H 8.202 8.202 7.485 0.717 RESID 15 (I): N 125.881 125.881 121.811 4.070 RESID 15 (I): HA 4.139 4.139 3.818 0.321 RESID 15 (I): C 175.396 175.396 175.410 -0.014 RESID 15 (I): CA 64.025 64.025 63.897 0.128 RESID 15 (I): CB 41.834 41.834 38.489 3.345 RESID 15 (I): H 8.149 8.149 7.758 0.391 RESID 16 (V): N 128.849 128.849 116.030 12.819 RESID 16 (V): HA 4.104 4.104 4.355 -0.251 RESID 16 (V): C 175.476 175.476 173.997 1.479 RESID 16 (V): CA 65.134 65.134 61.477 3.657 RESID 16 (V): CB 35.473 35.473 34.752 0.721 RESID 16 (V): H 8.453 8.453 7.916 0.537 RESID 17 (L): N 128.264 128.264 123.702 4.562 RESID 17 (L): HA 4.587 4.587 4.231 0.356 RESID 17 (L): CA 55.193 55.193 50.771 4.422 RESID 17 (L): CB 45.309 45.309 44.660 0.649 RESID 17 (L): H 8.538 8.538 8.270 0.268 RESID 19 (P): HA 4.200 4.200 4.613 -0.413 RESID 19 (P): C 176.905 176.905 177.108 -0.203 RESID 19 (P): CA 66.913 66.913 64.946 1.967 RESID 19 (P): CB 35.066 35.066 31.811 3.255 RESID 20 (N): N 111.422 111.422 114.824 -3.402 RESID 20 (N): HA 3.984 3.984 4.628 -0.644 RESID 20 (N): C 172.258 172.258 175.461 -3.203 RESID 20 (N): CA 58.148 58.148 53.497 4.651 RESID 20 (N): CB 39.841 39.841 37.994 1.847 RESID 20 (N): H 8.543 8.543 8.431 0.112 RESID 21 (W): N 117.593 117.593 120.328 -2.735 RESID 21 (W): HA 5.082 5.082 4.617 0.465 RESID 21 (W): C 175.610 175.610 175.492 0.118 RESID 21 (W): CA 60.096 60.096 56.763 3.333 RESID 21 (W): CB 34.695 34.695 30.590 4.105 RESID 21 (W): H 7.400 7.400 8.179 -0.779 RESID 22 (K): N 121.362 121.362 121.189 0.173 RESID 22 (K): HA 4.532 4.532 4.236 0.296 RESID 22 (K): C 174.616 174.616 174.620 -0.004 RESID 22 (K): CA 57.332 57.332 53.086 4.247 RESID 22 (K): CB 40.444 40.444 36.428 4.016 RESID 22 (K): H 9.007 9.007 8.324 0.683 RESID 23 (T): N 108.761 108.761 110.784 -2.023 RESID 23 (T): HA 4.986 4.986 4.991 -0.005 RESID 23 (T): C 173.623 173.623 173.451 0.172 RESID 23 (T): CA 62.791 62.791 60.022 2.769 RESID 23 (T): CB 74.679 74.679 71.592 3.087 RESID 23 (T): H 7.757 7.757 7.897 -0.140 RESID 24 (A): N 124.455 124.455 122.930 1.525 RESID 24 (A): HA 4.332 4.332 4.574 -0.242 RESID 24 (A): C 173.702 173.702 173.897 -0.195 RESID 24 (A): CA 53.620 53.620 51.561 2.059 RESID 24 (A): CB 24.927 24.927 22.123 2.804 RESID 24 (A): H 8.352 8.352 8.603 -0.251 RESID 25 (R): N 115.144 115.144 120.322 -5.178 RESID 25 (R): HA 5.339 5.339 5.211 0.128 RESID 25 (R): C 176.810 176.810 174.772 2.038 RESID 25 (R): CA 56.600 56.600 54.830 1.770 RESID 25 (R): CB 36.731 36.731 33.618 3.113 RESID 25 (R): H 7.882 7.882 8.398 -0.516 RESID 26 (D): N 126.595 126.595 124.510 2.085 RESID 26 (D): HA 4.951 4.951 4.992 -0.041 RESID 26 (D): CA 55.811 55.811 53.115 2.696 RESID 26 (D): CB 43.672 43.672 41.106 2.566 RESID 26 (D): H 9.402 9.402 9.018 0.384 RESID 27 (P): HA 4.398 4.398 4.226 0.172 RESID 27 (P): C 177.645 177.645 176.458 1.187 RESID 27 (P): CA 68.772 68.772 64.666 4.106 RESID 27 (P): CB 35.111 35.111 31.935 3.176 RESID 28 (E): N 115.064 115.064 118.444 -3.380 RESID 28 (E): HA 4.434 4.434 4.466 -0.032 RESID 28 (E): C 176.259 176.259 177.061 -0.802 RESID 28 (E): CA 58.837 58.837 55.652 3.185 RESID 28 (E): CB 33.536 33.536 28.305 5.231 RESID 28 (E): H 7.970 7.970 8.032 -0.062 RESID 29 (G): N 107.797 107.797 107.506 0.291 RESID 29 (G): C 175.283 175.283 173.664 1.619 RESID 29 (G): CA 48.501 48.501 45.796 2.705 RESID 29 (G): H 8.445 8.445 7.875 0.570 RESID 30 (K): N 124.471 124.471 119.586 4.885 RESID 30 (K): C 176.712 176.712 174.811 1.901 RESID 30 (K): CA 60.736 60.736 55.086 5.651 RESID 30 (K): CB 35.661 35.661 34.013 1.648 RESID 30 (K): H 9.011 9.011 7.624 1.387 RESID 31 (I): N 125.370 125.370 125.905 -0.535 RESID 31 (I): HA 4.790 4.790 4.602 0.188 RESID 31 (I): C 174.765 174.765 174.376 0.389 RESID 31 (I): CA 64.312 64.312 58.963 5.349 RESID 31 (I): CB 42.514 42.514 40.893 1.621 RESID 31 (I): H 8.425 8.425 8.561 -0.136 RESID 32 (Y): N 121.507 121.507 123.845 -2.338 RESID 32 (Y): HA 4.910 4.910 4.500 0.410 RESID 32 (Y): C 170.944 170.944 172.703 -1.759 RESID 32 (Y): CA 58.548 58.548 55.307 3.241 RESID 32 (Y): CB 42.647 42.647 40.305 2.342 RESID 32 (Y): H 8.673 8.673 8.822 -0.149 RESID 33 (Y): N 116.433 116.433 116.017 0.416 RESID 33 (Y): HA 5.415 5.415 5.521 -0.106 RESID 33 (Y): C 175.515 175.515 175.215 0.300 RESID 33 (Y): CA 59.550 59.550 55.740 3.810 RESID 33 (Y): CB 45.035 45.035 41.744 3.291 RESID 33 (Y): H 8.700 8.700 8.788 -0.088 RESID 34 (Y): N 117.980 117.980 115.996 1.984 RESID 34 (Y): HA 6.018 6.018 5.479 0.539 RESID 34 (Y): C 171.057 171.057 174.570 -3.513 RESID 34 (Y): CA 58.465 58.465 55.658 2.807 RESID 34 (Y): CB 46.750 46.750 40.816 5.934 RESID 34 (Y): H 9.324 9.324 9.289 0.035 RESID 35 (H): N 124.333 124.333 122.488 1.845 RESID 35 (H): HA 3.878 3.878 5.027 -1.149 RESID 35 (H): C 178.739 178.739 176.015 2.724 RESID 35 (H): CA 57.747 57.747 55.099 2.648 RESID 35 (H): CB 35.302 35.302 31.350 3.952 RESID 35 (H): H 7.704 7.704 9.262 -1.558 RESID 36 (V): N 123.002 123.002 124.470 -1.468 RESID 36 (V): HA 3.753 3.753 4.065 -0.312 RESID 36 (V): C 176.638 176.638 176.794 -0.156 RESID 36 (V): CA 67.697 67.697 65.098 2.599 RESID 36 (V): CB 35.060 35.060 31.420 3.640 RESID 36 (V): H 8.559 8.559 8.773 -0.214 RESID 37 (I): N 120.608 120.608 121.750 -1.142 RESID 37 (I): HA 4.194 4.194 3.920 0.274 RESID 37 (I): C 178.269 178.269 177.906 0.363 RESID 37 (I): CA 65.546 65.546 64.477 1.069 RESID 37 (I): CB 41.259 41.259 37.635 3.624 RESID 37 (I): H 8.904 8.904 7.917 0.987 RESID 38 (T): N 112.000 112.000 110.676 1.324 RESID 38 (T): HA 4.014 4.014 4.254 -0.240 RESID 38 (T): C 176.608 176.608 174.839 1.769 RESID 38 (T): CA 66.181 66.181 63.023 3.158 RESID 38 (T): CB 72.340 72.340 69.249 3.091 RESID 38 (T): H 8.942 8.942 8.156 0.786 RESID 39 (R): N 113.683 113.683 117.836 -4.153 RESID 39 (R): HA 4.019 4.019 4.144 -0.125 RESID 39 (R): C 174.659 174.659 174.894 -0.235 RESID 39 (R): CA 59.924 59.924 57.254 2.670 RESID 39 (R): CB 28.994 28.994 27.259 1.735 RESID 39 (R): H 8.111 8.111 8.248 -0.137 RESID 40 (Q): N 118.822 118.822 116.422 2.400 RESID 40 (Q): HA 4.335 4.335 4.612 -0.277 RESID 40 (Q): C 174.969 174.969 174.054 0.915 RESID 40 (Q): CA 59.216 59.216 53.857 5.359 RESID 40 (Q): CB 32.661 32.661 33.276 -0.615 RESID 40 (Q): H 7.740 7.740 7.710 0.030 RESID 41 (T): N 110.403 110.403 114.121 -3.718 RESID 41 (T): HA 5.868 5.868 4.985 0.883 RESID 41 (T): C 174.918 174.918 172.816 2.102 RESID 41 (T): CA 62.191 62.191 61.043 1.148 RESID 41 (T): CB 76.145 76.145 70.420 5.725 RESID 41 (T): H 8.192 8.192 8.338 -0.146 RESID 42 (Q): N 113.850 113.850 126.175 -12.325 RESID 42 (Q): HA 4.785 4.785 4.504 0.281 RESID 42 (Q): C 174.918 174.918 175.513 -0.595 RESID 42 (Q): CA 58.285 58.285 54.397 3.888 RESID 42 (Q): CB 35.073 35.073 32.741 2.332 RESID 42 (Q): H 9.120 9.120 8.721 0.399 RESID 43 (W): N 120.166 120.166 125.363 -5.197 RESID 43 (W): HA 5.119 5.119 4.722 0.397 RESID 43 (W): C 176.115 176.115 176.888 -0.773 RESID 43 (W): CA 62.184 62.184 58.578 3.606 RESID 43 (W): CB 34.495 34.495 29.318 5.177 RESID 43 (W): H 9.019 9.019 7.922 1.097 RESID 44 (D): N 115.913 115.913 120.071 -4.158 RESID 44 (D): HA 5.113 5.113 4.855 0.258 RESID 44 (D): CA 54.787 54.787 54.157 0.630 RESID 44 (D): CB 43.540 43.540 40.187 3.353 RESID 44 (D): H 7.976 7.976 7.859 0.117 RESID 46 (P): HA 3.808 3.808 4.388 -0.580 RESID 46 (P): C 175.510 175.510 177.499 -1.989 RESID 46 (P): CA 64.219 64.219 62.881 1.338 RESID 46 (P): CB 33.572 33.572 32.128 1.444 RESID 47 (T): N 112.072 112.072 111.707 0.365 RESID 47 (T): HA 4.234 4.234 3.811 0.423 RESID 47 (T): C 174.205 174.205 175.747 -1.542 RESID 47 (T): CA 63.797 63.797 61.513 2.284 RESID 47 (T): CB 73.250 73.250 69.326 3.924 RESID 47 (T): H 7.690 7.690 8.224 -0.534 RESID 48 (W): N 123.257 123.257 121.661 1.596 RESID 48 (W): HA 4.404 4.404 4.227 0.177 RESID 48 (W): C 175.934 175.934 175.231 0.703 RESID 48 (W): CA 60.797 60.797 59.806 0.991 RESID 48 (W): CB 32.345 32.345 29.666 2.679 RESID 48 (W): H 8.480 8.480 8.201 0.279 RESID 49 (E): N 122.782 122.782 116.994 5.788 RESID 49 (E): HA 4.273 4.273 4.346 -0.073 RESID 49 (E): C 175.847 175.847 175.509 0.338 RESID 49 (E): CA 59.213 59.213 55.919 3.294 RESID 49 (E): CB 33.752 33.752 30.687 3.065 RESID 49 (E): H 8.296 8.296 7.771 0.525 RESID 50 (S): N 118.313 118.313 121.097 -2.784 RESID 50 (S): HA 4.613 4.613 4.829 -0.216 RESID 50 (S): CA 47.633 47.633 56.241 -8.608 RESID 50 (S): CB 66.397 66.397 65.004 1.393 RESID 50 (S): H 8.344 8.344 7.952 0.392 RESID 51 (P): HA 4.400 4.400 4.393 0.007 RESID 51 (P): C 177.481 177.481 177.937 -0.456 RESID 51 (P): CA 66.571 66.571 62.691 3.880 RESID 51 (P): CB 35.162 35.162 32.476 2.686 RESID 52 (G): N 109.070 109.070 107.246 1.824 RESID 52 (G): C 173.969 173.969 175.054 -1.085 RESID 52 (G): CA 48.147 48.147 46.550 1.597 RESID 52 (G): H 8.345 8.345 8.514 -0.169 RESID 53 (D): N 120.558 120.558 119.657 0.901 RESID 53 (D): HA 4.589 4.589 4.478 0.111 RESID 53 (D): C 176.133 176.133 176.847 -0.714 RESID 53 (D): CA 57.417 57.417 56.401 1.016 RESID 53 (D): CB 44.256 44.256 40.555 3.701 RESID 53 (D): H 8.216 8.216 8.250 -0.034 RESID 54 (D): N 120.383 120.383 118.553 1.830 RESID 54 (D): HA 4.552 4.552 4.495 0.057 RESID 54 (D): C 175.904 175.904 176.027 -0.123 RESID 54 (D): CA 57.311 57.311 54.381 2.930 RESID 54 (D): CB 44.107 44.107 41.037 3.070 RESID 54 (D): H 8.338 8.338 7.985 0.353 RESID 55 (A): N 124.730 124.730 122.393 2.337 RESID 55 (A): HA 4.383 4.383 3.925 0.458 RESID 55 (A): C 176.939 176.939 176.799 0.140 RESID 55 (A): CA 55.436 55.436 52.678 2.758 RESID 55 (A): CB 22.413 22.413 17.268 5.145 RESID 55 (A): H 8.153 8.153 7.521 0.632 N HA C CA CB H RESID 3 (D): 1.348 -0.124 0.244 1.788 2.663 -0.172 RESID 4 (L): 3.445 -0.196 ----- 4.584 ----- 0.612 RESID 7 (P): ----- -0.291 -1.302 2.691 2.443 ----- RESID 8 (S): -0.321 -0.724 ----- 4.462 1.926 0.004 RESID 11 (A): ----- 0.130 -0.653 1.274 3.400 ----- RESID 12 (A): 4.552 0.033 -1.464 2.639 3.898 0.079 RESID 13 (A): 2.567 0.094 -0.803 0.661 4.307 0.760 RESID 14 (T): 2.895 -0.218 -1.855 1.590 3.216 0.717 RESID 15 (I): 4.070 0.321 -0.014 0.128 3.345 0.391 RESID 16 (V): 12.819 -0.251 1.479 3.657 0.721 0.537 RESID 17 (L): 4.562 0.356 ----- 4.422 0.649 0.268 RESID 19 (P): ----- -0.413 -0.203 1.967 3.255 ----- RESID 20 (N): -3.402 -0.644 -3.203 4.651 1.847 0.112 RESID 21 (W): -2.735 0.465 0.118 3.333 4.105 -0.779 RESID 22 (K): 0.173 0.296 -0.004 4.247 4.016 0.683 RESID 23 (T): -2.023 -0.005 0.172 2.769 3.087 -0.140 RESID 24 (A): 1.525 -0.242 -0.195 2.059 2.804 -0.251 RESID 25 (R): -5.178 0.128 2.038 1.770 3.113 -0.516 RESID 26 (D): 2.085 -0.041 ----- 2.696 2.566 0.384 RESID 27 (P): ----- 0.172 1.187 4.106 3.176 ----- RESID 28 (E): -3.380 -0.032 -0.802 3.185 5.231 -0.062 RESID 29 (G): 0.291 ----- 1.619 2.705 ----- 0.570 RESID 30 (K): 4.885 ----- 1.901 5.651 1.648 1.387 RESID 31 (I): -0.535 0.188 0.389 5.349 1.621 -0.136 RESID 32 (Y): -2.338 0.410 -1.759 3.241 2.342 -0.149 RESID 33 (Y): 0.416 -0.106 0.300 3.810 3.291 -0.088 RESID 34 (Y): 1.984 0.539 -3.513 2.807 5.934 0.035 RESID 35 (H): 1.845 -1.149 2.724 2.648 3.952 -1.558 RESID 36 (V): -1.468 -0.312 -0.156 2.599 3.640 -0.214 RESID 37 (I): -1.142 0.274 0.363 1.069 3.624 0.987 RESID 38 (T): 1.324 -0.240 1.769 3.158 3.091 0.786 RESID 39 (R): -4.153 -0.125 -0.235 2.670 1.735 -0.137 RESID 40 (Q): 2.400 -0.277 0.915 5.359 -0.615 0.030 RESID 41 (T): -3.718 0.883 2.102 1.148 5.725 -0.146 RESID 42 (Q): -12.325 0.281 -0.595 3.888 2.332 0.399 RESID 43 (W): -5.197 0.397 -0.773 3.606 5.177 1.097 RESID 44 (D): -4.158 0.258 ----- 0.630 3.353 0.117 RESID 46 (P): ----- -0.580 -1.989 1.338 1.444 ----- RESID 47 (T): 0.365 0.423 -1.542 2.284 3.924 -0.534 RESID 48 (W): 1.596 0.177 0.703 0.991 2.679 0.279 RESID 49 (E): 5.788 -0.073 0.338 3.294 3.065 0.525 RESID 50 (S): -2.784 -0.216 ----- -8.608 1.393 0.392 RESID 51 (P): ----- 0.007 -0.456 3.880 2.686 ----- RESID 52 (G): 1.824 ----- -1.085 1.597 ----- -0.169 RESID 53 (D): 0.901 0.111 -0.714 1.016 3.701 -0.034 RESID 54 (D): 1.830 0.057 -0.123 2.930 3.070 0.353 RESID 55 (A): 2.337 0.458 0.140 2.758 5.145 0.632 DATA CS_STAT_INFO N RMS: 3.940 ppm Count: 42 Average Difference: -0.326 +/- 3.975 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 48 Average Difference: -0.037 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 1.344 ppm Count: 42 Average Difference: 0.095 +/- 1.356 ppm DATA CS_STAT_INFO CA RMS: 3.288 ppm Count: 48 Average Difference: -2.514 +/- 2.142 ppm DATA CS_STAT_INFO CB RMS: 3.314 ppm Count: 45 Average Difference: -3.045 +/- 1.324 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 42 Average Difference: -0.143 +/- 0.562 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.407 117.407 118.611 -1.204 RESID 2 (S): HA 4.489 4.489 4.378 0.111 RESID 2 (S): C 176.003 176.003 174.763 1.240 RESID 2 (S): CA 61.265 61.265 60.646 0.619 RESID 2 (S): CB 66.930 66.930 63.794 3.136 RESID 2 (S): H 8.038 8.038 8.663 -0.625 RESID 3 (D): N 122.561 122.561 120.641 1.920 RESID 3 (D): HA 4.589 4.589 4.746 -0.157 RESID 3 (D): C 175.831 175.831 175.424 0.407 RESID 3 (D): CA 57.207 57.207 55.429 1.778 RESID 3 (D): CB 44.183 44.183 42.468 1.715 RESID 3 (D): H 8.506 8.506 8.287 0.219 RESID 4 (L): N 123.656 123.656 120.035 3.621 RESID 4 (L): HA 4.548 4.548 4.836 -0.288 RESID 4 (L): CA 56.089 56.089 51.731 4.358 RESID 4 (L): H 8.187 8.187 7.407 0.779 RESID 7 (P): HA 4.361 4.361 4.593 -0.232 RESID 7 (P): C 175.043 175.043 175.852 -0.809 RESID 7 (P): CA 64.870 64.870 62.257 2.613 RESID 7 (P): CB 35.143 35.143 32.885 2.258 RESID 8 (S): N 116.762 116.762 116.120 0.642 RESID 8 (S): HA 3.925 3.925 4.741 -0.816 RESID 8 (S): CA 60.475 60.475 55.299 5.176 RESID 8 (S): CB 65.096 65.096 63.639 1.456 RESID 8 (S): H 8.302 8.302 8.293 0.009 RESID 11 (A): HA 4.218 4.218 4.107 0.111 RESID 11 (A): C 178.565 178.565 179.249 -0.684 RESID 11 (A): CA 55.637 55.637 54.480 1.157 RESID 11 (A): CB 21.863 21.863 18.454 3.409 RESID 12 (A): N 125.155 125.155 120.637 4.518 RESID 12 (A): HA 4.247 4.247 4.161 0.086 RESID 12 (A): C 177.718 177.718 179.293 -1.575 RESID 12 (A): CA 56.529 56.529 53.979 2.550 RESID 12 (A): CB 22.033 22.033 18.053 3.980 RESID 12 (A): H 8.596 8.596 8.541 0.055 RESID 13 (A): N 122.474 122.474 120.779 1.695 RESID 13 (A): HA 4.387 4.387 3.949 0.438 RESID 13 (A): C 177.521 177.521 178.412 -0.891 RESID 13 (A): CA 55.079 55.079 54.656 0.423 RESID 13 (A): CB 22.732 22.732 18.295 4.437 RESID 13 (A): H 8.117 8.117 7.506 0.611 RESID 14 (T): N 114.271 114.271 112.106 2.165 RESID 14 (T): HA 4.196 4.196 4.236 -0.040 RESID 14 (T): C 174.319 174.319 175.246 -0.927 RESID 14 (T): CA 65.631 65.631 64.288 1.343 RESID 14 (T): CB 72.638 72.638 69.046 3.592 RESID 14 (T): H 8.202 8.202 7.344 0.858 RESID 15 (I): N 125.881 125.881 120.315 5.566 RESID 15 (I): HA 4.139 4.139 3.980 0.159 RESID 15 (I): C 175.396 175.396 175.858 -0.462 RESID 15 (I): CA 64.025 64.025 61.451 2.574 RESID 15 (I): CB 41.834 41.834 38.968 2.866 RESID 15 (I): H 8.149 8.149 7.671 0.478 RESID 16 (V): N 128.849 128.849 119.805 9.044 RESID 16 (V): HA 4.104 4.104 4.070 0.034 RESID 16 (V): C 175.476 175.476 174.955 0.521 RESID 16 (V): CA 65.134 65.134 63.884 1.250 RESID 16 (V): CB 35.473 35.473 31.775 3.698 RESID 16 (V): H 8.453 8.453 7.986 0.467 RESID 17 (L): N 128.264 128.264 125.807 2.457 RESID 17 (L): HA 4.587 4.587 4.888 -0.301 RESID 17 (L): CA 55.193 55.193 50.936 4.257 RESID 17 (L): CB 45.309 45.309 45.516 -0.207 RESID 17 (L): H 8.538 8.538 8.368 0.170 RESID 19 (P): HA 4.200 4.200 4.227 -0.027 RESID 19 (P): C 176.905 176.905 177.503 -0.598 RESID 19 (P): CA 66.913 66.913 64.295 2.618 RESID 19 (P): CB 35.066 35.066 31.828 3.239 RESID 20 (N): N 111.422 111.422 113.673 -2.251 RESID 20 (N): HA 3.984 3.984 4.613 -0.629 RESID 20 (N): C 172.258 172.258 175.523 -3.265 RESID 20 (N): CA 58.148 58.148 53.937 4.211 RESID 20 (N): CB 39.841 39.841 37.791 2.050 RESID 20 (N): H 8.543 8.543 8.361 0.182 RESID 21 (W): N 117.593 117.593 119.364 -1.771 RESID 21 (W): HA 5.082 5.082 4.574 0.508 RESID 21 (W): C 175.610 175.610 175.598 0.012 RESID 21 (W): CA 60.096 60.096 55.309 4.787 RESID 21 (W): CB 34.695 34.695 29.267 5.428 RESID 21 (W): H 7.400 7.400 7.863 -0.463 RESID 22 (K): N 121.362 121.362 120.210 1.152 RESID 22 (K): HA 4.532 4.532 4.445 0.087 RESID 22 (K): C 174.616 174.616 175.094 -0.478 RESID 22 (K): CA 57.332 57.332 52.849 4.482 RESID 22 (K): CB 40.444 40.444 36.161 4.283 RESID 22 (K): H 9.007 9.007 8.133 0.874 RESID 23 (T): N 108.761 108.761 111.313 -2.552 RESID 23 (T): HA 4.986 4.986 4.891 0.095 RESID 23 (T): C 173.623 173.623 173.384 0.239 RESID 23 (T): CA 62.791 62.791 59.955 2.836 RESID 23 (T): CB 74.679 74.679 70.547 4.132 RESID 23 (T): H 7.757 7.757 8.151 -0.394 RESID 24 (A): N 124.455 124.455 125.551 -1.096 RESID 24 (A): HA 4.332 4.332 4.750 -0.418 RESID 24 (A): C 173.702 173.702 175.019 -1.317 RESID 24 (A): CA 53.620 53.620 51.790 1.830 RESID 24 (A): CB 24.927 24.927 22.020 2.908 RESID 24 (A): H 8.352 8.352 8.615 -0.263 RESID 25 (R): N 115.144 115.144 118.600 -3.456 RESID 25 (R): HA 5.339 5.339 5.298 0.041 RESID 25 (R): C 176.810 176.810 175.180 1.630 RESID 25 (R): CA 56.600 56.600 55.058 1.542 RESID 25 (R): CB 36.731 36.731 33.376 3.355 RESID 25 (R): H 7.882 7.882 8.580 -0.698 RESID 26 (D): N 126.595 126.595 122.236 4.359 RESID 26 (D): HA 4.951 4.951 5.029 -0.078 RESID 26 (D): CA 55.811 55.811 52.378 3.433 RESID 26 (D): CB 43.672 43.672 41.364 2.308 RESID 26 (D): H 9.402 9.402 8.837 0.565 RESID 27 (P): HA 4.398 4.398 4.189 0.209 RESID 27 (P): C 177.645 177.645 177.322 0.323 RESID 27 (P): CA 68.772 68.772 64.993 3.779 RESID 27 (P): CB 35.111 35.111 31.739 3.372 RESID 28 (E): N 115.064 115.064 118.422 -3.358 RESID 28 (E): HA 4.434 4.434 4.333 0.101 RESID 28 (E): C 176.259 176.259 176.257 0.002 RESID 28 (E): CA 58.837 58.837 55.440 3.397 RESID 28 (E): CB 33.536 33.536 27.410 6.126 RESID 28 (E): H 7.970 7.970 8.314 -0.344 RESID 29 (G): N 107.797 107.797 107.711 0.086 RESID 29 (G): C 175.283 175.283 175.038 0.245 RESID 29 (G): CA 48.501 48.501 45.959 2.542 RESID 29 (G): H 8.445 8.445 7.819 0.626 RESID 30 (K): N 124.471 124.471 120.289 4.182 RESID 30 (K): C 176.712 176.712 174.986 1.726 RESID 30 (K): CA 60.736 60.736 55.122 5.614 RESID 30 (K): CB 35.661 35.661 34.560 1.101 RESID 30 (K): H 9.011 9.011 7.612 1.399 RESID 31 (I): N 125.370 125.370 124.550 0.820 RESID 31 (I): HA 4.790 4.790 4.588 0.202 RESID 31 (I): C 174.765 174.765 174.198 0.567 RESID 31 (I): CA 64.312 64.312 60.574 3.738 RESID 31 (I): CB 42.514 42.514 40.129 2.385 RESID 31 (I): H 8.425 8.425 8.560 -0.135 RESID 32 (Y): N 121.507 121.507 124.708 -3.201 RESID 32 (Y): HA 4.910 4.910 4.901 0.009 RESID 32 (Y): C 170.944 170.944 174.393 -3.449 RESID 32 (Y): CA 58.548 58.548 56.563 1.985 RESID 32 (Y): CB 42.647 42.647 42.778 -0.131 RESID 32 (Y): H 8.673 8.673 9.276 -0.603 RESID 33 (Y): N 116.433 116.433 116.816 -0.383 RESID 33 (Y): HA 5.415 5.415 5.198 0.217 RESID 33 (Y): C 175.515 175.515 174.797 0.718 RESID 33 (Y): CA 59.550 59.550 56.522 3.028 RESID 33 (Y): CB 45.035 45.035 42.341 2.694 RESID 33 (Y): H 8.700 8.700 8.653 0.047 RESID 34 (Y): N 117.980 117.980 117.869 0.111 RESID 34 (Y): HA 6.018 6.018 5.760 0.258 RESID 34 (Y): C 171.057 171.057 174.362 -3.305 RESID 34 (Y): CA 58.465 58.465 55.698 2.767 RESID 34 (Y): CB 46.750 46.750 40.996 5.754 RESID 34 (Y): H 9.324 9.324 8.997 0.327 RESID 35 (H): N 124.333 124.333 122.708 1.625 RESID 35 (H): HA 3.878 3.878 5.101 -1.223 RESID 35 (H): C 178.739 178.739 176.460 2.279 RESID 35 (H): CA 57.747 57.747 55.309 2.438 RESID 35 (H): CB 35.302 35.302 30.626 4.676 RESID 35 (H): H 7.704 7.704 9.558 -1.854 RESID 36 (V): N 123.002 123.002 124.629 -1.627 RESID 36 (V): HA 3.753 3.753 3.983 -0.230 RESID 36 (V): C 176.638 176.638 177.372 -0.734 RESID 36 (V): CA 67.697 67.697 65.555 2.142 RESID 36 (V): CB 35.060 35.060 31.614 3.446 RESID 36 (V): H 8.559 8.559 8.603 -0.044 RESID 37 (I): N 120.608 120.608 121.283 -0.675 RESID 37 (I): HA 4.194 4.194 3.910 0.284 RESID 37 (I): C 178.269 178.269 177.283 0.986 RESID 37 (I): CA 65.546 65.546 64.716 0.830 RESID 37 (I): CB 41.259 41.259 37.414 3.845 RESID 37 (I): H 8.904 8.904 8.502 0.402 RESID 38 (T): N 112.000 112.000 110.282 1.718 RESID 38 (T): HA 4.014 4.014 4.249 -0.235 RESID 38 (T): C 176.608 176.608 174.801 1.807 RESID 38 (T): CA 66.181 66.181 62.483 3.698 RESID 38 (T): CB 72.340 72.340 69.479 2.861 RESID 38 (T): H 8.942 8.942 7.816 1.126 RESID 39 (R): N 113.683 113.683 118.466 -4.783 RESID 39 (R): HA 4.019 4.019 4.180 -0.161 RESID 39 (R): C 174.659 174.659 174.935 -0.276 RESID 39 (R): CA 59.924 59.924 57.278 2.646 RESID 39 (R): CB 28.994 28.994 27.412 1.582 RESID 39 (R): H 8.111 8.111 8.119 -0.008 RESID 40 (Q): N 118.822 118.822 117.005 1.817 RESID 40 (Q): HA 4.335 4.335 4.634 -0.299 RESID 40 (Q): C 174.969 174.969 174.358 0.611 RESID 40 (Q): CA 59.216 59.216 53.925 5.291 RESID 40 (Q): CB 32.661 32.661 33.293 -0.632 RESID 40 (Q): H 7.740 7.740 7.805 -0.065 RESID 41 (T): N 110.403 110.403 114.313 -3.910 RESID 41 (T): HA 5.868 5.868 5.207 0.661 RESID 41 (T): C 174.918 174.918 173.148 1.770 RESID 41 (T): CA 62.191 62.191 61.041 1.150 RESID 41 (T): CB 76.145 76.145 70.239 5.906 RESID 41 (T): H 8.192 8.192 8.446 -0.254 RESID 42 (Q): N 113.850 113.850 126.111 -12.261 RESID 42 (Q): HA 4.785 4.785 4.936 -0.151 RESID 42 (Q): C 174.918 174.918 174.445 0.473 RESID 42 (Q): CA 58.285 58.285 54.533 3.752 RESID 42 (Q): CB 35.073 35.073 30.829 4.244 RESID 42 (Q): H 9.120 9.120 8.634 0.486 RESID 43 (W): N 120.166 120.166 127.517 -7.351 RESID 43 (W): HA 5.119 5.119 4.575 0.544 RESID 43 (W): C 176.115 176.115 175.751 0.364 RESID 43 (W): CA 62.184 62.184 60.514 1.670 RESID 43 (W): CB 34.495 34.495 29.988 4.507 RESID 43 (W): H 9.019 9.019 8.914 0.105 RESID 44 (D): N 115.913 115.913 118.284 -2.371 RESID 44 (D): HA 5.113 5.113 4.479 0.634 RESID 44 (D): CA 54.787 54.787 53.713 1.074 RESID 44 (D): CB 43.540 43.540 40.013 3.527 RESID 44 (D): H 7.976 7.976 8.472 -0.496 RESID 46 (P): HA 3.808 3.808 4.330 -0.522 RESID 46 (P): C 175.510 175.510 176.635 -1.125 RESID 46 (P): CA 64.219 64.219 62.901 1.318 RESID 46 (P): CB 33.572 33.572 32.501 1.071 RESID 47 (T): N 112.072 112.072 114.689 -2.617 RESID 47 (T): HA 4.234 4.234 4.371 -0.137 RESID 47 (T): C 174.205 174.205 175.835 -1.630 RESID 47 (T): CA 63.797 63.797 60.180 3.617 RESID 47 (T): CB 73.250 73.250 69.722 3.527 RESID 47 (T): H 7.690 7.690 8.265 -0.575 RESID 48 (W): N 123.257 123.257 121.884 1.373 RESID 48 (W): HA 4.404 4.404 4.347 0.057 RESID 48 (W): C 175.934 175.934 175.845 0.089 RESID 48 (W): CA 60.797 60.797 59.670 1.127 RESID 48 (W): CB 32.345 32.345 29.606 2.739 RESID 48 (W): H 8.480 8.480 8.234 0.246 RESID 49 (E): N 122.782 122.782 117.640 5.142 RESID 49 (E): HA 4.273 4.273 4.284 -0.011 RESID 49 (E): C 175.847 175.847 175.019 0.828 RESID 49 (E): CA 59.213 59.213 55.336 3.877 RESID 49 (E): CB 33.752 33.752 31.662 2.090 RESID 49 (E): H 8.296 8.296 7.845 0.451 RESID 50 (S): N 118.313 118.313 117.360 0.953 RESID 50 (S): HA 4.613 4.613 4.749 -0.136 RESID 50 (S): CA 47.633 47.633 53.999 -6.366 RESID 50 (S): CB 66.397 66.397 64.051 2.346 RESID 50 (S): H 8.344 8.344 8.226 0.118 RESID 51 (P): HA 4.400 4.400 4.524 -0.124 RESID 51 (P): C 177.481 177.481 177.717 -0.236 RESID 51 (P): CA 66.571 66.571 62.392 4.179 RESID 51 (P): CB 35.162 35.162 32.603 2.559 RESID 52 (G): N 109.070 109.070 107.360 1.710 RESID 52 (G): C 173.969 173.969 175.261 -1.292 RESID 52 (G): CA 48.147 48.147 46.215 1.932 RESID 52 (G): H 8.345 8.345 8.596 -0.251 RESID 53 (D): N 120.558 120.558 120.170 0.388 RESID 53 (D): HA 4.589 4.589 4.475 0.114 RESID 53 (D): C 176.133 176.133 177.053 -0.920 RESID 53 (D): CA 57.417 57.417 55.750 1.667 RESID 53 (D): CB 44.256 44.256 40.996 3.260 RESID 53 (D): H 8.216 8.216 8.328 -0.112 RESID 54 (D): N 120.383 120.383 118.467 1.916 RESID 54 (D): HA 4.552 4.552 4.544 0.008 RESID 54 (D): C 175.904 175.904 176.057 -0.153 RESID 54 (D): CA 57.311 57.311 53.990 3.321 RESID 54 (D): CB 44.107 44.107 41.671 2.436 RESID 54 (D): H 8.338 8.338 7.412 0.926 RESID 55 (A): N 124.730 124.730 122.444 2.286 RESID 55 (A): HA 4.383 4.383 3.968 0.415 RESID 55 (A): C 176.939 176.939 176.717 0.222 RESID 55 (A): CA 55.436 55.436 52.955 2.481 RESID 55 (A): CB 22.413 22.413 16.804 5.609 RESID 55 (A): H 8.153 8.153 8.218 -0.065 N HA C CA CB H RESID 3 (D): 1.920 -0.157 0.407 1.778 1.715 0.219 RESID 4 (L): 3.621 -0.288 ----- 4.358 ----- 0.779 RESID 7 (P): ----- -0.232 -0.809 2.613 2.258 ----- RESID 8 (S): 0.642 -0.816 ----- 5.176 1.456 0.009 RESID 11 (A): ----- 0.111 -0.684 1.157 3.409 ----- RESID 12 (A): 4.518 0.086 -1.575 2.550 3.980 0.055 RESID 13 (A): 1.695 0.438 -0.891 0.423 4.437 0.611 RESID 14 (T): 2.165 -0.040 -0.927 1.343 3.592 0.858 RESID 15 (I): 5.566 0.159 -0.462 2.574 2.866 0.478 RESID 16 (V): 9.044 0.034 0.521 1.250 3.698 0.467 RESID 17 (L): 2.457 -0.301 ----- 4.257 -0.207 0.170 RESID 19 (P): ----- -0.027 -0.598 2.618 3.239 ----- RESID 20 (N): -2.251 -0.629 -3.265 4.211 2.050 0.182 RESID 21 (W): -1.771 0.508 0.012 4.787 5.428 -0.463 RESID 22 (K): 1.152 0.087 -0.478 4.482 4.283 0.874 RESID 23 (T): -2.552 0.095 0.239 2.836 4.132 -0.394 RESID 24 (A): -1.096 -0.418 -1.317 1.830 2.908 -0.263 RESID 25 (R): -3.456 0.041 1.630 1.542 3.355 -0.698 RESID 26 (D): 4.359 -0.078 ----- 3.433 2.308 0.565 RESID 27 (P): ----- 0.209 0.323 3.779 3.372 ----- RESID 28 (E): -3.358 0.101 0.002 3.397 6.126 -0.344 RESID 29 (G): 0.086 ----- 0.245 2.542 ----- 0.626 RESID 30 (K): 4.182 ----- 1.726 5.614 1.101 1.399 RESID 31 (I): 0.820 0.202 0.567 3.738 2.385 -0.135 RESID 32 (Y): -3.201 0.009 -3.449 1.985 -0.131 -0.603 RESID 33 (Y): -0.383 0.217 0.718 3.028 2.694 0.047 RESID 34 (Y): 0.111 0.258 -3.305 2.767 5.754 0.327 RESID 35 (H): 1.625 -1.223 2.279 2.438 4.676 -1.854 RESID 36 (V): -1.627 -0.230 -0.734 2.142 3.446 -0.044 RESID 37 (I): -0.675 0.284 0.986 0.830 3.845 0.402 RESID 38 (T): 1.718 -0.235 1.807 3.698 2.861 1.126 RESID 39 (R): -4.783 -0.161 -0.276 2.646 1.582 -0.008 RESID 40 (Q): 1.817 -0.299 0.611 5.291 -0.632 -0.065 RESID 41 (T): -3.910 0.661 1.770 1.150 5.906 -0.254 RESID 42 (Q): -12.261 -0.151 0.473 3.752 4.244 0.486 RESID 43 (W): -7.351 0.544 0.364 1.670 4.507 0.105 RESID 44 (D): -2.371 0.634 ----- 1.074 3.527 -0.496 RESID 46 (P): ----- -0.522 -1.125 1.318 1.071 ----- RESID 47 (T): -2.617 -0.137 -1.630 3.617 3.527 -0.575 RESID 48 (W): 1.373 0.057 0.089 1.127 2.739 0.246 RESID 49 (E): 5.142 -0.011 0.828 3.877 2.090 0.451 RESID 50 (S): 0.953 -0.136 ----- -6.366 2.346 0.118 RESID 51 (P): ----- -0.124 -0.236 4.179 2.559 ----- RESID 52 (G): 1.710 ----- -1.292 1.932 ----- -0.251 RESID 53 (D): 0.388 0.114 -0.920 1.667 3.260 -0.112 RESID 54 (D): 1.916 0.008 -0.153 3.321 2.436 0.926 RESID 55 (A): 2.286 0.415 0.222 2.481 5.609 -0.065 DATA CS_STAT_INFO N RMS: 3.657 ppm Count: 42 Average Difference: -0.152 +/- 3.698 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 48 Average Difference: -0.012 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 1.301 ppm Count: 42 Average Difference: 0.168 +/- 1.306 ppm DATA CS_STAT_INFO CA RMS: 3.149 ppm Count: 48 Average Difference: -2.553 +/- 1.864 ppm DATA CS_STAT_INFO CB RMS: 3.443 ppm Count: 45 Average Difference: -3.088 +/- 1.542 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 42 Average Difference: -0.102 +/- 0.588 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.407 117.407 117.647 -0.240 RESID 2 (S): HA 4.489 4.489 4.433 0.056 RESID 2 (S): C 176.003 176.003 175.405 0.598 RESID 2 (S): CA 61.265 61.265 60.445 0.820 RESID 2 (S): CB 66.930 66.930 64.022 2.908 RESID 2 (S): H 8.038 8.038 8.678 -0.640 RESID 3 (D): N 122.561 122.561 120.552 2.009 RESID 3 (D): HA 4.589 4.589 4.762 -0.173 RESID 3 (D): C 175.831 175.831 175.750 0.081 RESID 3 (D): CA 57.207 57.207 56.028 1.179 RESID 3 (D): CB 44.183 44.183 41.892 2.291 RESID 3 (D): H 8.506 8.506 8.416 0.090 RESID 4 (L): N 123.656 123.656 119.681 3.975 RESID 4 (L): HA 4.548 4.548 4.860 -0.312 RESID 4 (L): CA 56.089 56.089 51.932 4.157 RESID 4 (L): H 8.187 8.187 7.564 0.623 RESID 7 (P): HA 4.361 4.361 4.573 -0.212 RESID 7 (P): C 175.043 175.043 175.661 -0.618 RESID 7 (P): CA 64.870 64.870 62.286 2.584 RESID 7 (P): CB 35.143 35.143 32.504 2.639 RESID 8 (S): N 116.762 116.762 118.064 -1.302 RESID 8 (S): HA 3.925 3.925 4.604 -0.679 RESID 8 (S): CA 60.475 60.475 56.121 4.354 RESID 8 (S): CB 65.096 65.096 63.038 2.058 RESID 8 (S): H 8.302 8.302 8.210 0.092 RESID 11 (A): HA 4.218 4.218 4.104 0.114 RESID 11 (A): C 178.565 178.565 179.304 -0.739 RESID 11 (A): CA 55.637 55.637 54.472 1.165 RESID 11 (A): CB 21.863 21.863 18.461 3.402 RESID 12 (A): N 125.155 125.155 120.677 4.478 RESID 12 (A): HA 4.247 4.247 4.170 0.077 RESID 12 (A): C 177.718 177.718 179.418 -1.700 RESID 12 (A): CA 56.529 56.529 54.053 2.476 RESID 12 (A): CB 22.033 22.033 18.070 3.963 RESID 12 (A): H 8.596 8.596 8.576 0.020 RESID 13 (A): N 122.474 122.474 120.459 2.015 RESID 13 (A): HA 4.387 4.387 4.045 0.342 RESID 13 (A): C 177.521 177.521 178.615 -1.094 RESID 13 (A): CA 55.079 55.079 54.593 0.486 RESID 13 (A): CB 22.732 22.732 18.415 4.317 RESID 13 (A): H 8.117 8.117 7.421 0.696 RESID 14 (T): N 114.271 114.271 111.204 3.067 RESID 14 (T): HA 4.196 4.196 4.362 -0.166 RESID 14 (T): C 174.319 174.319 175.449 -1.130 RESID 14 (T): CA 65.631 65.631 63.874 1.757 RESID 14 (T): CB 72.638 72.638 69.226 3.412 RESID 14 (T): H 8.202 8.202 7.441 0.761 RESID 15 (I): N 125.881 125.881 120.887 4.994 RESID 15 (I): HA 4.139 4.139 3.928 0.211 RESID 15 (I): C 175.396 175.396 175.340 0.056 RESID 15 (I): CA 64.025 64.025 61.772 2.253 RESID 15 (I): CB 41.834 41.834 38.738 3.096 RESID 15 (I): H 8.149 8.149 7.537 0.612 RESID 16 (V): N 128.849 128.849 120.097 8.752 RESID 16 (V): HA 4.104 4.104 4.029 0.075 RESID 16 (V): C 175.476 175.476 175.167 0.309 RESID 16 (V): CA 65.134 65.134 63.554 1.580 RESID 16 (V): CB 35.473 35.473 31.739 3.734 RESID 16 (V): H 8.453 8.453 7.925 0.528 RESID 17 (L): N 128.264 128.264 126.111 2.153 RESID 17 (L): HA 4.587 4.587 4.683 -0.096 RESID 17 (L): CA 55.193 55.193 51.514 3.679 RESID 17 (L): CB 45.309 45.309 44.320 0.989 RESID 17 (L): H 8.538 8.538 8.390 0.148 RESID 19 (P): HA 4.200 4.200 4.807 -0.607 RESID 19 (P): C 176.905 176.905 177.009 -0.104 RESID 19 (P): CA 66.913 66.913 64.320 2.593 RESID 19 (P): CB 35.066 35.066 31.925 3.141 RESID 20 (N): N 111.422 111.422 114.699 -3.277 RESID 20 (N): HA 3.984 3.984 4.523 -0.539 RESID 20 (N): C 172.258 172.258 175.843 -3.585 RESID 20 (N): CA 58.148 58.148 54.106 4.042 RESID 20 (N): CB 39.841 39.841 37.952 1.889 RESID 20 (N): H 8.543 8.543 8.374 0.169 RESID 21 (W): N 117.593 117.593 119.234 -1.641 RESID 21 (W): HA 5.082 5.082 4.710 0.372 RESID 21 (W): C 175.610 175.610 175.671 -0.061 RESID 21 (W): CA 60.096 60.096 56.095 4.001 RESID 21 (W): CB 34.695 34.695 29.945 4.750 RESID 21 (W): H 7.400 7.400 7.642 -0.242 RESID 22 (K): N 121.362 121.362 122.671 -1.309 RESID 22 (K): HA 4.532 4.532 4.326 0.206 RESID 22 (K): C 174.616 174.616 175.093 -0.477 RESID 22 (K): CA 57.332 57.332 53.536 3.796 RESID 22 (K): CB 40.444 40.444 35.891 4.553 RESID 22 (K): H 9.007 9.007 8.460 0.547 RESID 23 (T): N 108.761 108.761 113.165 -4.404 RESID 23 (T): HA 4.986 4.986 5.032 -0.046 RESID 23 (T): C 173.623 173.623 173.950 -0.327 RESID 23 (T): CA 62.791 62.791 60.152 2.639 RESID 23 (T): CB 74.679 74.679 69.829 4.850 RESID 23 (T): H 7.757 7.757 8.274 -0.517 RESID 24 (A): N 124.455 124.455 129.055 -4.600 RESID 24 (A): HA 4.332 4.332 4.850 -0.518 RESID 24 (A): C 173.702 173.702 174.722 -1.020 RESID 24 (A): CA 53.620 53.620 51.989 1.631 RESID 24 (A): CB 24.927 24.927 21.928 2.999 RESID 24 (A): H 8.352 8.352 8.432 -0.080 RESID 25 (R): N 115.144 115.144 119.469 -4.325 RESID 25 (R): HA 5.339 5.339 5.118 0.221 RESID 25 (R): C 176.810 176.810 174.842 1.968 RESID 25 (R): CA 56.600 56.600 54.824 1.776 RESID 25 (R): CB 36.731 36.731 33.753 2.978 RESID 25 (R): H 7.882 7.882 8.439 -0.557 RESID 26 (D): N 126.595 126.595 121.673 4.922 RESID 26 (D): HA 4.951 4.951 5.027 -0.076 RESID 26 (D): CA 55.811 55.811 52.752 3.059 RESID 26 (D): CB 43.672 43.672 41.587 2.085 RESID 26 (D): H 9.402 9.402 8.625 0.777 RESID 27 (P): HA 4.398 4.398 4.201 0.197 RESID 27 (P): C 177.645 177.645 177.312 0.333 RESID 27 (P): CA 68.772 68.772 65.124 3.648 RESID 27 (P): CB 35.111 35.111 31.838 3.273 RESID 28 (E): N 115.064 115.064 118.045 -2.981 RESID 28 (E): HA 4.434 4.434 4.416 0.018 RESID 28 (E): C 176.259 176.259 176.437 -0.178 RESID 28 (E): CA 58.837 58.837 55.831 3.006 RESID 28 (E): CB 33.536 33.536 27.687 5.849 RESID 28 (E): H 7.970 7.970 8.220 -0.250 RESID 29 (G): N 107.797 107.797 107.978 -0.181 RESID 29 (G): C 175.283 175.283 174.293 0.990 RESID 29 (G): CA 48.501 48.501 45.990 2.511 RESID 29 (G): H 8.445 8.445 7.630 0.815 RESID 30 (K): N 124.471 124.471 118.964 5.507 RESID 30 (K): C 176.712 176.712 174.402 2.310 RESID 30 (K): CA 60.736 60.736 54.804 5.932 RESID 30 (K): CB 35.661 35.661 33.734 1.927 RESID 30 (K): H 9.011 9.011 7.215 1.796 RESID 31 (I): N 125.370 125.370 123.370 2.000 RESID 31 (I): HA 4.790 4.790 4.092 0.698 RESID 31 (I): C 174.765 174.765 173.666 1.099 RESID 31 (I): CA 64.312 64.312 59.855 4.457 RESID 31 (I): CB 42.514 42.514 40.155 2.359 RESID 31 (I): H 8.425 8.425 8.014 0.411 RESID 32 (Y): N 121.507 121.507 124.039 -2.532 RESID 32 (Y): HA 4.910 4.910 4.420 0.490 RESID 32 (Y): C 170.944 170.944 173.891 -2.947 RESID 32 (Y): CA 58.548 58.548 56.330 2.218 RESID 32 (Y): CB 42.647 42.647 42.101 0.546 RESID 32 (Y): H 8.673 8.673 8.918 -0.245 RESID 33 (Y): N 116.433 116.433 115.564 0.869 RESID 33 (Y): HA 5.415 5.415 5.554 -0.139 RESID 33 (Y): C 175.515 175.515 174.921 0.594 RESID 33 (Y): CA 59.550 59.550 55.965 3.585 RESID 33 (Y): CB 45.035 45.035 41.413 3.622 RESID 33 (Y): H 8.700 8.700 8.304 0.396 RESID 34 (Y): N 117.980 117.980 116.969 1.011 RESID 34 (Y): HA 6.018 6.018 5.503 0.515 RESID 34 (Y): C 171.057 171.057 174.292 -3.235 RESID 34 (Y): CA 58.465 58.465 55.474 2.991 RESID 34 (Y): CB 46.750 46.750 40.784 5.966 RESID 34 (Y): H 9.324 9.324 8.952 0.372 RESID 35 (H): N 124.333 124.333 123.507 0.826 RESID 35 (H): HA 3.878 3.878 5.056 -1.178 RESID 35 (H): C 178.739 178.739 175.698 3.041 RESID 35 (H): CA 57.747 57.747 56.457 1.290 RESID 35 (H): CB 35.302 35.302 31.477 3.825 RESID 35 (H): H 7.704 7.704 9.334 -1.630 RESID 36 (V): N 123.002 123.002 124.162 -1.160 RESID 36 (V): HA 3.753 3.753 3.979 -0.226 RESID 36 (V): C 176.638 176.638 176.773 -0.135 RESID 36 (V): CA 67.697 67.697 65.254 2.443 RESID 36 (V): CB 35.060 35.060 31.884 3.176 RESID 36 (V): H 8.559 8.559 8.584 -0.025 RESID 37 (I): N 120.608 120.608 119.379 1.229 RESID 37 (I): HA 4.194 4.194 3.966 0.228 RESID 37 (I): C 178.269 178.269 177.353 0.916 RESID 37 (I): CA 65.546 65.546 64.266 1.280 RESID 37 (I): CB 41.259 41.259 37.988 3.271 RESID 37 (I): H 8.904 8.904 8.332 0.572 RESID 38 (T): N 112.000 112.000 110.406 1.594 RESID 38 (T): HA 4.014 4.014 4.201 -0.187 RESID 38 (T): C 176.608 176.608 174.785 1.823 RESID 38 (T): CA 66.181 66.181 62.649 3.532 RESID 38 (T): CB 72.340 72.340 69.506 2.834 RESID 38 (T): H 8.942 8.942 7.842 1.100 RESID 39 (R): N 113.683 113.683 118.145 -4.462 RESID 39 (R): HA 4.019 4.019 4.160 -0.141 RESID 39 (R): C 174.659 174.659 174.844 -0.185 RESID 39 (R): CA 59.924 59.924 57.267 2.657 RESID 39 (R): CB 28.994 28.994 27.113 1.881 RESID 39 (R): H 8.111 8.111 8.126 -0.015 RESID 40 (Q): N 118.822 118.822 117.209 1.613 RESID 40 (Q): HA 4.335 4.335 4.714 -0.379 RESID 40 (Q): C 174.969 174.969 174.243 0.726 RESID 40 (Q): CA 59.216 59.216 54.368 4.848 RESID 40 (Q): CB 32.661 32.661 33.183 -0.522 RESID 40 (Q): H 7.740 7.740 7.774 -0.034 RESID 41 (T): N 110.403 110.403 114.843 -4.440 RESID 41 (T): HA 5.868 5.868 5.320 0.548 RESID 41 (T): C 174.918 174.918 173.381 1.537 RESID 41 (T): CA 62.191 62.191 61.047 1.144 RESID 41 (T): CB 76.145 76.145 70.320 5.825 RESID 41 (T): H 8.192 8.192 8.552 -0.360 RESID 42 (Q): N 113.850 113.850 126.916 -13.066 RESID 42 (Q): HA 4.785 4.785 4.902 -0.117 RESID 42 (Q): C 174.918 174.918 174.886 0.032 RESID 42 (Q): CA 58.285 58.285 54.732 3.553 RESID 42 (Q): CB 35.073 35.073 31.454 3.619 RESID 42 (Q): H 9.120 9.120 8.599 0.521 RESID 43 (W): N 120.166 120.166 127.281 -7.115 RESID 43 (W): HA 5.119 5.119 4.634 0.485 RESID 43 (W): C 176.115 176.115 176.106 0.009 RESID 43 (W): CA 62.184 62.184 59.151 3.033 RESID 43 (W): CB 34.495 34.495 30.227 4.268 RESID 43 (W): H 9.019 9.019 8.976 0.043 RESID 44 (D): N 115.913 115.913 119.690 -3.777 RESID 44 (D): HA 5.113 5.113 4.625 0.488 RESID 44 (D): CA 54.787 54.787 54.482 0.305 RESID 44 (D): CB 43.540 43.540 40.484 3.056 RESID 44 (D): H 7.976 7.976 8.412 -0.436 RESID 46 (P): HA 3.808 3.808 4.399 -0.591 RESID 46 (P): C 175.510 175.510 176.566 -1.056 RESID 46 (P): CA 64.219 64.219 62.661 1.558 RESID 46 (P): CB 33.572 33.572 32.535 1.037 RESID 47 (T): N 112.072 112.072 114.462 -2.390 RESID 47 (T): HA 4.234 4.234 4.024 0.210 RESID 47 (T): C 174.205 174.205 175.121 -0.916 RESID 47 (T): CA 63.797 63.797 60.352 3.445 RESID 47 (T): CB 73.250 73.250 69.485 3.765 RESID 47 (T): H 7.690 7.690 8.077 -0.387 RESID 48 (W): N 123.257 123.257 121.016 2.241 RESID 48 (W): HA 4.404 4.404 4.327 0.077 RESID 48 (W): C 175.934 175.934 175.726 0.208 RESID 48 (W): CA 60.797 60.797 59.483 1.314 RESID 48 (W): CB 32.345 32.345 29.417 2.928 RESID 48 (W): H 8.480 8.480 8.189 0.291 RESID 49 (E): N 122.782 122.782 117.547 5.235 RESID 49 (E): HA 4.273 4.273 4.256 0.017 RESID 49 (E): C 175.847 175.847 174.796 1.051 RESID 49 (E): CA 59.213 59.213 55.291 3.922 RESID 49 (E): CB 33.752 33.752 31.385 2.367 RESID 49 (E): H 8.296 8.296 7.849 0.447 RESID 50 (S): N 118.313 118.313 117.387 0.926 RESID 50 (S): HA 4.613 4.613 4.733 -0.120 RESID 50 (S): CA 47.633 47.633 55.214 -7.581 RESID 50 (S): CB 66.397 66.397 63.756 2.641 RESID 50 (S): H 8.344 8.344 8.159 0.185 RESID 51 (P): HA 4.400 4.400 4.407 -0.007 RESID 51 (P): C 177.481 177.481 178.219 -0.738 RESID 51 (P): CA 66.571 66.571 62.490 4.081 RESID 51 (P): CB 35.162 35.162 32.471 2.691 RESID 52 (G): N 109.070 109.070 107.318 1.752 RESID 52 (G): C 173.969 173.969 175.928 -1.959 RESID 52 (G): CA 48.147 48.147 46.760 1.387 RESID 52 (G): H 8.345 8.345 8.520 -0.175 RESID 53 (D): N 120.558 120.558 119.549 1.009 RESID 53 (D): HA 4.589 4.589 4.481 0.108 RESID 53 (D): C 176.133 176.133 177.271 -1.138 RESID 53 (D): CA 57.417 57.417 55.889 1.528 RESID 53 (D): CB 44.256 44.256 40.756 3.500 RESID 53 (D): H 8.216 8.216 8.116 0.100 RESID 54 (D): N 120.383 120.383 117.296 3.087 RESID 54 (D): HA 4.552 4.552 4.527 0.025 RESID 54 (D): C 175.904 175.904 176.256 -0.352 RESID 54 (D): CA 57.311 57.311 54.565 2.746 RESID 54 (D): CB 44.107 44.107 41.087 3.021 RESID 54 (D): H 8.338 8.338 8.210 0.128 RESID 55 (A): N 124.730 124.730 121.252 3.478 RESID 55 (A): HA 4.383 4.383 3.840 0.543 RESID 55 (A): C 176.939 176.939 176.409 0.530 RESID 55 (A): CA 55.436 55.436 54.126 1.310 RESID 55 (A): CB 22.413 22.413 17.590 4.823 RESID 55 (A): H 8.153 8.153 8.370 -0.217 N HA C CA CB H RESID 3 (D): 2.009 -0.173 0.081 1.179 2.291 0.090 RESID 4 (L): 3.975 -0.312 ----- 4.157 ----- 0.623 RESID 7 (P): ----- -0.212 -0.618 2.584 2.639 ----- RESID 8 (S): -1.302 -0.679 ----- 4.354 2.058 0.092 RESID 11 (A): ----- 0.114 -0.739 1.165 3.402 ----- RESID 12 (A): 4.478 0.077 -1.700 2.476 3.963 0.020 RESID 13 (A): 2.015 0.342 -1.094 0.486 4.317 0.696 RESID 14 (T): 3.067 -0.166 -1.130 1.757 3.412 0.761 RESID 15 (I): 4.994 0.211 0.056 2.253 3.096 0.612 RESID 16 (V): 8.752 0.075 0.309 1.580 3.734 0.528 RESID 17 (L): 2.153 -0.096 ----- 3.679 0.989 0.148 RESID 19 (P): ----- -0.607 -0.104 2.593 3.141 ----- RESID 20 (N): -3.277 -0.539 -3.585 4.042 1.889 0.169 RESID 21 (W): -1.641 0.372 -0.061 4.001 4.750 -0.242 RESID 22 (K): -1.309 0.206 -0.477 3.796 4.553 0.547 RESID 23 (T): -4.404 -0.046 -0.327 2.639 4.850 -0.517 RESID 24 (A): -4.600 -0.518 -1.020 1.631 2.999 -0.080 RESID 25 (R): -4.325 0.221 1.968 1.776 2.978 -0.557 RESID 26 (D): 4.922 -0.076 ----- 3.059 2.085 0.777 RESID 27 (P): ----- 0.197 0.333 3.648 3.273 ----- RESID 28 (E): -2.981 0.018 -0.178 3.006 5.849 -0.250 RESID 29 (G): -0.181 ----- 0.990 2.511 ----- 0.815 RESID 30 (K): 5.507 ----- 2.310 5.932 1.927 1.796 RESID 31 (I): 2.000 0.698 1.099 4.457 2.359 0.411 RESID 32 (Y): -2.532 0.490 -2.947 2.218 0.546 -0.245 RESID 33 (Y): 0.869 -0.139 0.594 3.585 3.622 0.396 RESID 34 (Y): 1.011 0.515 -3.235 2.991 5.966 0.372 RESID 35 (H): 0.826 -1.178 3.041 1.290 3.825 -1.630 RESID 36 (V): -1.160 -0.226 -0.135 2.443 3.176 -0.025 RESID 37 (I): 1.229 0.228 0.916 1.280 3.271 0.572 RESID 38 (T): 1.594 -0.187 1.823 3.532 2.834 1.100 RESID 39 (R): -4.462 -0.141 -0.185 2.657 1.881 -0.015 RESID 40 (Q): 1.613 -0.379 0.726 4.848 -0.522 -0.034 RESID 41 (T): -4.440 0.548 1.537 1.144 5.825 -0.360 RESID 42 (Q): -13.066 -0.117 0.032 3.553 3.619 0.521 RESID 43 (W): -7.115 0.485 0.009 3.033 4.268 0.043 RESID 44 (D): -3.777 0.488 ----- 0.305 3.056 -0.436 RESID 46 (P): ----- -0.591 -1.056 1.558 1.037 ----- RESID 47 (T): -2.390 0.210 -0.916 3.445 3.765 -0.387 RESID 48 (W): 2.241 0.077 0.208 1.314 2.928 0.291 RESID 49 (E): 5.235 0.017 1.051 3.922 2.367 0.447 RESID 50 (S): 0.926 -0.120 ----- -7.581 2.641 0.185 RESID 51 (P): ----- -0.007 -0.738 4.081 2.691 ----- RESID 52 (G): 1.752 ----- -1.959 1.387 ----- -0.175 RESID 53 (D): 1.009 0.108 -1.138 1.528 3.500 0.100 RESID 54 (D): 3.087 0.025 -0.352 2.746 3.021 0.128 RESID 55 (A): 3.478 0.543 0.530 1.310 4.823 -0.217 DATA CS_STAT_INFO N RMS: 3.964 ppm Count: 42 Average Difference: -0.132 +/- 4.010 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 48 Average Difference: -0.026 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 1.359 ppm Count: 42 Average Difference: 0.131 +/- 1.369 ppm DATA CS_STAT_INFO CA RMS: 3.087 ppm Count: 48 Average Difference: -2.420 +/- 1.937 ppm DATA CS_STAT_INFO CB RMS: 3.408 ppm Count: 45 Average Difference: -3.147 +/- 1.324 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 42 Average Difference: -0.153 +/- 0.563 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.407 117.407 116.572 0.835 RESID 2 (S): HA 4.489 4.489 4.381 0.108 RESID 2 (S): C 176.003 176.003 175.183 0.820 RESID 2 (S): CA 61.265 61.265 60.380 0.885 RESID 2 (S): CB 66.930 66.930 63.087 3.843 RESID 2 (S): H 8.038 8.038 8.592 -0.554 RESID 3 (D): N 122.561 122.561 120.547 2.014 RESID 3 (D): HA 4.589 4.589 4.565 0.024 RESID 3 (D): C 175.831 175.831 176.199 -0.368 RESID 3 (D): CA 57.207 57.207 54.934 2.273 RESID 3 (D): CB 44.183 44.183 41.111 3.072 RESID 3 (D): H 8.506 8.506 8.223 0.283 RESID 4 (L): N 123.656 123.656 120.832 2.824 RESID 4 (L): HA 4.548 4.548 4.662 -0.114 RESID 4 (L): CA 56.089 56.089 51.897 4.192 RESID 4 (L): H 8.187 8.187 7.612 0.575 RESID 7 (P): HA 4.361 4.361 4.500 -0.139 RESID 7 (P): C 175.043 175.043 176.033 -0.990 RESID 7 (P): CA 64.870 64.870 62.005 2.865 RESID 7 (P): CB 35.143 35.143 32.733 2.410 RESID 8 (S): N 116.762 116.762 115.953 0.809 RESID 8 (S): HA 3.925 3.925 4.620 -0.695 RESID 8 (S): CA 60.475 60.475 55.879 4.596 RESID 8 (S): CB 65.096 65.096 63.858 1.238 RESID 8 (S): H 8.302 8.302 8.310 -0.008 RESID 11 (A): HA 4.218 4.218 4.122 0.096 RESID 11 (A): C 178.565 178.565 179.639 -1.074 RESID 11 (A): CA 55.637 55.637 54.500 1.137 RESID 11 (A): CB 21.863 21.863 18.474 3.389 RESID 12 (A): N 125.155 125.155 120.592 4.563 RESID 12 (A): HA 4.247 4.247 4.222 0.025 RESID 12 (A): C 177.718 177.718 179.164 -1.446 RESID 12 (A): CA 56.529 56.529 53.743 2.785 RESID 12 (A): CB 22.033 22.033 18.173 3.860 RESID 12 (A): H 8.596 8.596 8.417 0.179 RESID 13 (A): N 122.474 122.474 120.776 1.698 RESID 13 (A): HA 4.387 4.387 3.952 0.435 RESID 13 (A): C 177.521 177.521 178.404 -0.883 RESID 13 (A): CA 55.079 55.079 54.811 0.268 RESID 13 (A): CB 22.732 22.732 18.209 4.523 RESID 13 (A): H 8.117 8.117 7.555 0.562 RESID 14 (T): N 114.271 114.271 111.904 2.367 RESID 14 (T): HA 4.196 4.196 4.187 0.009 RESID 14 (T): C 174.319 174.319 176.120 -1.801 RESID 14 (T): CA 65.631 65.631 64.199 1.432 RESID 14 (T): CB 72.638 72.638 68.844 3.794 RESID 14 (T): H 8.202 8.202 7.567 0.635 RESID 15 (I): N 125.881 125.881 121.867 4.014 RESID 15 (I): HA 4.139 4.139 3.777 0.362 RESID 15 (I): C 175.396 175.396 175.452 -0.056 RESID 15 (I): CA 64.025 64.025 63.800 0.225 RESID 15 (I): CB 41.834 41.834 38.468 3.366 RESID 15 (I): H 8.149 8.149 7.862 0.287 RESID 16 (V): N 128.849 128.849 116.297 12.552 RESID 16 (V): HA 4.104 4.104 4.257 -0.153 RESID 16 (V): C 175.476 175.476 174.079 1.397 RESID 16 (V): CA 65.134 65.134 60.941 4.193 RESID 16 (V): CB 35.473 35.473 33.917 1.556 RESID 16 (V): H 8.453 8.453 7.866 0.587 RESID 17 (L): N 128.264 128.264 124.177 4.087 RESID 17 (L): HA 4.587 4.587 4.797 -0.210 RESID 17 (L): CA 55.193 55.193 50.642 4.551 RESID 17 (L): CB 45.309 45.309 43.822 1.487 RESID 17 (L): H 8.538 8.538 7.907 0.631 RESID 19 (P): HA 4.200 4.200 4.412 -0.212 RESID 19 (P): C 176.905 176.905 177.252 -0.347 RESID 19 (P): CA 66.913 66.913 64.539 2.374 RESID 19 (P): CB 35.066 35.066 32.001 3.065 RESID 20 (N): N 111.422 111.422 114.211 -2.789 RESID 20 (N): HA 3.984 3.984 4.663 -0.679 RESID 20 (N): C 172.258 172.258 176.164 -3.906 RESID 20 (N): CA 58.148 58.148 53.614 4.534 RESID 20 (N): CB 39.841 39.841 38.087 1.754 RESID 20 (N): H 8.543 8.543 8.271 0.272 RESID 21 (W): N 117.593 117.593 119.689 -2.096 RESID 21 (W): HA 5.082 5.082 5.136 -0.054 RESID 21 (W): C 175.610 175.610 175.451 0.159 RESID 21 (W): CA 60.096 60.096 55.438 4.658 RESID 21 (W): CB 34.695 34.695 29.222 5.473 RESID 21 (W): H 7.400 7.400 7.902 -0.502 RESID 22 (K): N 121.362 121.362 120.169 1.193 RESID 22 (K): HA 4.532 4.532 4.547 -0.015 RESID 22 (K): C 174.616 174.616 175.726 -1.110 RESID 22 (K): CA 57.332 57.332 53.774 3.558 RESID 22 (K): CB 40.444 40.444 36.190 4.254 RESID 22 (K): H 9.007 9.007 8.842 0.165 RESID 23 (T): N 108.761 108.761 111.049 -2.288 RESID 23 (T): HA 4.986 4.986 4.897 0.089 RESID 23 (T): C 173.623 173.623 173.215 0.408 RESID 23 (T): CA 62.791 62.791 59.941 2.850 RESID 23 (T): CB 74.679 74.679 70.861 3.818 RESID 23 (T): H 7.757 7.757 8.245 -0.488 RESID 24 (A): N 124.455 124.455 124.628 -0.173 RESID 24 (A): HA 4.332 4.332 4.624 -0.292 RESID 24 (A): C 173.702 173.702 174.800 -1.098 RESID 24 (A): CA 53.620 53.620 52.283 1.337 RESID 24 (A): CB 24.927 24.927 21.969 2.958 RESID 24 (A): H 8.352 8.352 7.750 0.602 RESID 25 (R): N 115.144 115.144 119.085 -3.941 RESID 25 (R): HA 5.339 5.339 5.260 0.079 RESID 25 (R): C 176.810 176.810 175.123 1.687 RESID 25 (R): CA 56.600 56.600 54.974 1.625 RESID 25 (R): CB 36.731 36.731 33.392 3.339 RESID 25 (R): H 7.882 7.882 8.499 -0.617 RESID 26 (D): N 126.595 126.595 123.159 3.436 RESID 26 (D): HA 4.951 4.951 5.073 -0.122 RESID 26 (D): CA 55.811 55.811 52.961 2.850 RESID 26 (D): CB 43.672 43.672 41.544 2.128 RESID 26 (D): H 9.402 9.402 8.516 0.886 RESID 27 (P): HA 4.398 4.398 4.214 0.184 RESID 27 (P): C 177.645 177.645 177.456 0.189 RESID 27 (P): CA 68.772 68.772 65.146 3.626 RESID 27 (P): CB 35.111 35.111 31.857 3.254 RESID 28 (E): N 115.064 115.064 118.124 -3.060 RESID 28 (E): HA 4.434 4.434 4.372 0.062 RESID 28 (E): C 176.259 176.259 176.468 -0.209 RESID 28 (E): CA 58.837 58.837 55.755 3.082 RESID 28 (E): CB 33.536 33.536 27.216 6.320 RESID 28 (E): H 7.970 7.970 8.438 -0.468 RESID 29 (G): N 107.797 107.797 108.446 -0.649 RESID 29 (G): C 175.283 175.283 174.473 0.810 RESID 29 (G): CA 48.501 48.501 46.003 2.498 RESID 29 (G): H 8.445 8.445 7.800 0.645 RESID 30 (K): N 124.471 124.471 119.841 4.630 RESID 30 (K): C 176.712 176.712 174.951 1.761 RESID 30 (K): CA 60.736 60.736 55.904 4.832 RESID 30 (K): CB 35.661 35.661 33.535 2.126 RESID 30 (K): H 9.011 9.011 7.395 1.616 RESID 31 (I): N 125.370 125.370 123.154 2.216 RESID 31 (I): HA 4.790 4.790 4.535 0.255 RESID 31 (I): C 174.765 174.765 173.791 0.974 RESID 31 (I): CA 64.312 64.312 59.296 5.016 RESID 31 (I): CB 42.514 42.514 40.917 1.597 RESID 31 (I): H 8.425 8.425 8.367 0.058 RESID 32 (Y): N 121.507 121.507 124.750 -3.243 RESID 32 (Y): HA 4.910 4.910 4.922 -0.012 RESID 32 (Y): C 170.944 170.944 173.881 -2.937 RESID 32 (Y): CA 58.548 58.548 56.251 2.297 RESID 32 (Y): CB 42.647 42.647 43.126 -0.479 RESID 32 (Y): H 8.673 8.673 8.580 0.093 RESID 33 (Y): N 116.433 116.433 116.229 0.204 RESID 33 (Y): HA 5.415 5.415 5.051 0.364 RESID 33 (Y): C 175.515 175.515 174.611 0.904 RESID 33 (Y): CA 59.550 59.550 55.884 3.666 RESID 33 (Y): CB 45.035 45.035 41.810 3.225 RESID 33 (Y): H 8.700 8.700 8.461 0.239 RESID 34 (Y): N 117.980 117.980 120.786 -2.806 RESID 34 (Y): HA 6.018 6.018 5.578 0.440 RESID 34 (Y): C 171.057 171.057 176.003 -4.946 RESID 34 (Y): CA 58.465 58.465 55.007 3.458 RESID 34 (Y): CB 46.750 46.750 40.101 6.649 RESID 34 (Y): H 9.324 9.324 9.197 0.127 RESID 35 (H): N 124.333 124.333 123.754 0.579 RESID 35 (H): HA 3.878 3.878 5.033 -1.155 RESID 35 (H): C 178.739 178.739 176.134 2.605 RESID 35 (H): CA 57.747 57.747 55.414 2.333 RESID 35 (H): CB 35.302 35.302 29.926 5.376 RESID 35 (H): H 7.704 7.704 9.751 -2.047 RESID 36 (V): N 123.002 123.002 123.257 -0.255 RESID 36 (V): HA 3.753 3.753 3.951 -0.198 RESID 36 (V): C 176.638 176.638 176.552 0.086 RESID 36 (V): CA 67.697 67.697 66.201 1.496 RESID 36 (V): CB 35.060 35.060 31.855 3.205 RESID 36 (V): H 8.559 8.559 8.579 -0.020 RESID 37 (I): N 120.608 120.608 120.150 0.458 RESID 37 (I): HA 4.194 4.194 3.905 0.289 RESID 37 (I): C 178.269 178.269 177.323 0.946 RESID 37 (I): CA 65.546 65.546 64.093 1.453 RESID 37 (I): CB 41.259 41.259 37.696 3.563 RESID 37 (I): H 8.904 8.904 8.074 0.830 RESID 38 (T): N 112.000 112.000 109.880 2.120 RESID 38 (T): HA 4.014 4.014 4.115 -0.101 RESID 38 (T): C 176.608 176.608 174.796 1.812 RESID 38 (T): CA 66.181 66.181 63.050 3.131 RESID 38 (T): CB 72.340 72.340 68.991 3.349 RESID 38 (T): H 8.942 8.942 7.992 0.950 RESID 39 (R): N 113.683 113.683 116.894 -3.211 RESID 39 (R): HA 4.019 4.019 4.083 -0.064 RESID 39 (R): C 174.659 174.659 174.612 0.047 RESID 39 (R): CA 59.924 59.924 57.390 2.534 RESID 39 (R): CB 28.994 28.994 26.977 2.017 RESID 39 (R): H 8.111 8.111 7.900 0.211 RESID 40 (Q): N 118.822 118.822 115.982 2.840 RESID 40 (Q): HA 4.335 4.335 4.581 -0.246 RESID 40 (Q): C 174.969 174.969 174.775 0.194 RESID 40 (Q): CA 59.216 59.216 54.335 4.881 RESID 40 (Q): CB 32.661 32.661 32.797 -0.136 RESID 40 (Q): H 7.740 7.740 7.785 -0.045 RESID 41 (T): N 110.403 110.403 115.072 -4.669 RESID 41 (T): HA 5.868 5.868 5.968 -0.100 RESID 41 (T): C 174.918 174.918 173.464 1.454 RESID 41 (T): CA 62.191 62.191 60.152 2.039 RESID 41 (T): CB 76.145 76.145 70.657 5.488 RESID 41 (T): H 8.192 8.192 8.429 -0.237 RESID 42 (Q): N 113.850 113.850 125.902 -12.052 RESID 42 (Q): HA 4.785 4.785 4.999 -0.214 RESID 42 (Q): C 174.918 174.918 174.664 0.254 RESID 42 (Q): CA 58.285 58.285 54.355 3.930 RESID 42 (Q): CB 35.073 35.073 31.057 4.016 RESID 42 (Q): H 9.120 9.120 8.858 0.262 RESID 43 (W): N 120.166 120.166 126.953 -6.787 RESID 43 (W): HA 5.119 5.119 4.765 0.354 RESID 43 (W): C 176.115 176.115 176.227 -0.112 RESID 43 (W): CA 62.184 62.184 59.426 2.757 RESID 43 (W): CB 34.495 34.495 30.300 4.194 RESID 43 (W): H 9.019 9.019 9.082 -0.063 RESID 44 (D): N 115.913 115.913 116.957 -1.044 RESID 44 (D): HA 5.113 5.113 4.447 0.666 RESID 44 (D): CA 54.787 54.787 54.239 0.548 RESID 44 (D): CB 43.540 43.540 39.740 3.800 RESID 44 (D): H 7.976 7.976 8.154 -0.178 RESID 46 (P): HA 3.808 3.808 4.518 -0.710 RESID 46 (P): C 175.510 175.510 177.012 -1.502 RESID 46 (P): CA 64.219 64.219 62.289 1.930 RESID 46 (P): CB 33.572 33.572 32.214 1.358 RESID 47 (T): N 112.072 112.072 112.886 -0.814 RESID 47 (T): HA 4.234 4.234 3.871 0.363 RESID 47 (T): C 174.205 174.205 175.059 -0.854 RESID 47 (T): CA 63.797 63.797 62.175 1.622 RESID 47 (T): CB 73.250 73.250 69.153 4.097 RESID 47 (T): H 7.690 7.690 8.083 -0.393 RESID 48 (W): N 123.257 123.257 122.293 0.964 RESID 48 (W): HA 4.404 4.404 4.344 0.060 RESID 48 (W): C 175.934 175.934 175.611 0.323 RESID 48 (W): CA 60.797 60.797 58.045 2.752 RESID 48 (W): CB 32.345 32.345 29.551 2.794 RESID 48 (W): H 8.480 8.480 8.375 0.105 RESID 49 (E): N 122.782 122.782 118.970 3.812 RESID 49 (E): HA 4.273 4.273 4.399 -0.126 RESID 49 (E): C 175.847 175.847 175.094 0.753 RESID 49 (E): CA 59.213 59.213 55.963 3.250 RESID 49 (E): CB 33.752 33.752 30.796 2.956 RESID 49 (E): H 8.296 8.296 7.988 0.308 RESID 50 (S): N 118.313 118.313 120.005 -1.692 RESID 50 (S): HA 4.613 4.613 4.818 -0.205 RESID 50 (S): CA 47.633 47.633 54.631 -6.998 RESID 50 (S): CB 66.397 66.397 64.728 1.669 RESID 50 (S): H 8.344 8.344 8.501 -0.157 RESID 51 (P): HA 4.400 4.400 4.539 -0.139 RESID 51 (P): C 177.481 177.481 177.726 -0.245 RESID 51 (P): CA 66.571 66.571 62.548 4.023 RESID 51 (P): CB 35.162 35.162 32.766 2.396 RESID 52 (G): N 109.070 109.070 108.381 0.689 RESID 52 (G): C 173.969 173.969 176.236 -2.267 RESID 52 (G): CA 48.147 48.147 46.579 1.568 RESID 52 (G): H 8.345 8.345 8.619 -0.274 RESID 53 (D): N 120.558 120.558 119.529 1.029 RESID 53 (D): HA 4.589 4.589 4.464 0.125 RESID 53 (D): C 176.133 176.133 177.543 -1.410 RESID 53 (D): CA 57.417 57.417 56.256 1.161 RESID 53 (D): CB 44.256 44.256 40.949 3.307 RESID 53 (D): H 8.216 8.216 8.345 -0.129 RESID 54 (D): N 120.383 120.383 117.841 2.542 RESID 54 (D): HA 4.552 4.552 4.569 -0.017 RESID 54 (D): C 175.904 175.904 175.886 0.018 RESID 54 (D): CA 57.311 57.311 55.238 2.073 RESID 54 (D): CB 44.107 44.107 41.446 2.661 RESID 54 (D): H 8.338 8.338 8.132 0.206 RESID 55 (A): N 124.730 124.730 122.389 2.341 RESID 55 (A): HA 4.383 4.383 4.620 -0.237 RESID 55 (A): C 176.939 176.939 175.484 1.455 RESID 55 (A): CA 55.436 55.436 51.640 3.796 RESID 55 (A): CB 22.413 22.413 19.752 2.661 RESID 55 (A): H 8.153 8.153 7.534 0.619 N HA C CA CB H RESID 3 (D): 2.014 0.024 -0.368 2.273 3.072 0.283 RESID 4 (L): 2.824 -0.114 ----- 4.192 ----- 0.575 RESID 7 (P): ----- -0.139 -0.990 2.865 2.410 ----- RESID 8 (S): 0.809 -0.695 ----- 4.596 1.238 -0.008 RESID 11 (A): ----- 0.096 -1.074 1.137 3.389 ----- RESID 12 (A): 4.563 0.025 -1.446 2.785 3.860 0.179 RESID 13 (A): 1.698 0.435 -0.883 0.268 4.523 0.562 RESID 14 (T): 2.367 0.009 -1.801 1.432 3.794 0.635 RESID 15 (I): 4.014 0.362 -0.056 0.225 3.366 0.287 RESID 16 (V): 12.552 -0.153 1.397 4.193 1.556 0.587 RESID 17 (L): 4.087 -0.210 ----- 4.551 1.487 0.631 RESID 19 (P): ----- -0.212 -0.347 2.374 3.065 ----- RESID 20 (N): -2.789 -0.679 -3.906 4.534 1.754 0.272 RESID 21 (W): -2.096 -0.054 0.159 4.658 5.473 -0.502 RESID 22 (K): 1.193 -0.015 -1.110 3.558 4.254 0.165 RESID 23 (T): -2.288 0.089 0.408 2.850 3.818 -0.488 RESID 24 (A): -0.173 -0.292 -1.098 1.337 2.958 0.602 RESID 25 (R): -3.941 0.079 1.687 1.625 3.339 -0.617 RESID 26 (D): 3.436 -0.122 ----- 2.850 2.128 0.886 RESID 27 (P): ----- 0.184 0.189 3.626 3.254 ----- RESID 28 (E): -3.060 0.062 -0.209 3.082 6.320 -0.468 RESID 29 (G): -0.649 ----- 0.810 2.498 ----- 0.645 RESID 30 (K): 4.630 ----- 1.761 4.832 2.126 1.616 RESID 31 (I): 2.216 0.255 0.974 5.016 1.597 0.058 RESID 32 (Y): -3.243 -0.012 -2.937 2.297 -0.479 0.093 RESID 33 (Y): 0.204 0.364 0.904 3.666 3.225 0.239 RESID 34 (Y): -2.806 0.440 -4.946 3.458 6.649 0.127 RESID 35 (H): 0.579 -1.155 2.605 2.333 5.376 -2.047 RESID 36 (V): -0.255 -0.198 0.086 1.496 3.205 -0.020 RESID 37 (I): 0.458 0.289 0.946 1.453 3.563 0.830 RESID 38 (T): 2.120 -0.101 1.812 3.131 3.349 0.950 RESID 39 (R): -3.211 -0.064 0.047 2.534 2.017 0.211 RESID 40 (Q): 2.840 -0.246 0.194 4.881 -0.136 -0.045 RESID 41 (T): -4.669 -0.100 1.454 2.039 5.488 -0.237 RESID 42 (Q): -12.052 -0.214 0.254 3.930 4.016 0.262 RESID 43 (W): -6.787 0.354 -0.112 2.757 4.194 -0.063 RESID 44 (D): -1.044 0.666 ----- 0.548 3.800 -0.178 RESID 46 (P): ----- -0.710 -1.502 1.930 1.358 ----- RESID 47 (T): -0.814 0.363 -0.854 1.622 4.097 -0.393 RESID 48 (W): 0.964 0.060 0.323 2.752 2.794 0.105 RESID 49 (E): 3.812 -0.126 0.753 3.250 2.956 0.308 RESID 50 (S): -1.692 -0.205 ----- -6.998 1.669 -0.157 RESID 51 (P): ----- -0.139 -0.245 4.023 2.396 ----- RESID 52 (G): 0.689 ----- -2.267 1.568 ----- -0.274 RESID 53 (D): 1.029 0.125 -1.410 1.161 3.307 -0.129 RESID 54 (D): 2.542 -0.017 0.018 2.073 2.661 0.206 RESID 55 (A): 2.341 -0.237 1.455 3.796 2.661 0.619 DATA CS_STAT_INFO N RMS: 3.792 ppm Count: 42 Average Difference: -0.315 +/- 3.825 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 48 Average Difference: 0.007 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.518 ppm Count: 42 Average Difference: 0.203 +/- 1.522 ppm DATA CS_STAT_INFO CA RMS: 3.166 ppm Count: 48 Average Difference: -2.540 +/- 1.910 ppm DATA CS_STAT_INFO CB RMS: 3.448 ppm Count: 45 Average Difference: -3.129 +/- 1.465 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 42 Average Difference: -0.137 +/- 0.579 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.407 117.407 118.563 -1.156 RESID 2 (S): HA 4.489 4.489 4.345 0.144 RESID 2 (S): C 176.003 176.003 175.195 0.808 RESID 2 (S): CA 61.265 61.265 60.602 0.663 RESID 2 (S): CB 66.930 66.930 63.945 2.985 RESID 2 (S): H 8.038 8.038 8.919 -0.881 RESID 3 (D): N 122.561 122.561 120.667 1.894 RESID 3 (D): HA 4.589 4.589 4.799 -0.210 RESID 3 (D): C 175.831 175.831 176.396 -0.565 RESID 3 (D): CA 57.207 57.207 55.379 1.828 RESID 3 (D): CB 44.183 44.183 42.306 1.877 RESID 3 (D): H 8.506 8.506 8.575 -0.069 RESID 4 (L): N 123.656 123.656 120.129 3.527 RESID 4 (L): HA 4.548 4.548 4.823 -0.275 RESID 4 (L): CA 56.089 56.089 51.968 4.121 RESID 4 (L): H 8.187 8.187 7.742 0.445 RESID 7 (P): HA 4.361 4.361 4.642 -0.281 RESID 7 (P): C 175.043 175.043 176.302 -1.259 RESID 7 (P): CA 64.870 64.870 62.269 2.601 RESID 7 (P): CB 35.143 35.143 32.729 2.414 RESID 8 (S): N 116.762 116.762 115.863 0.899 RESID 8 (S): HA 3.925 3.925 4.697 -0.772 RESID 8 (S): CA 60.475 60.475 55.492 4.982 RESID 8 (S): CB 65.096 65.096 63.885 1.211 RESID 8 (S): H 8.302 8.302 8.341 -0.039 RESID 11 (A): HA 4.218 4.218 4.143 0.075 RESID 11 (A): C 178.565 178.565 179.309 -0.744 RESID 11 (A): CA 55.637 55.637 53.955 1.683 RESID 11 (A): CB 21.863 21.863 18.469 3.394 RESID 12 (A): N 125.155 125.155 121.527 3.628 RESID 12 (A): HA 4.247 4.247 4.123 0.124 RESID 12 (A): C 177.718 177.718 179.254 -1.536 RESID 12 (A): CA 56.529 56.529 54.085 2.444 RESID 12 (A): CB 22.033 22.033 18.100 3.933 RESID 12 (A): H 8.596 8.596 8.440 0.156 RESID 13 (A): N 122.474 122.474 120.805 1.669 RESID 13 (A): HA 4.387 4.387 4.041 0.346 RESID 13 (A): C 177.521 177.521 178.944 -1.423 RESID 13 (A): CA 55.079 55.079 54.432 0.647 RESID 13 (A): CB 22.732 22.732 18.234 4.498 RESID 13 (A): H 8.117 8.117 7.590 0.527 RESID 14 (T): N 114.271 114.271 112.267 2.004 RESID 14 (T): HA 4.196 4.196 4.116 0.080 RESID 14 (T): C 174.319 174.319 175.598 -1.279 RESID 14 (T): CA 65.631 65.631 63.794 1.837 RESID 14 (T): CB 72.638 72.638 69.267 3.371 RESID 14 (T): H 8.202 8.202 7.612 0.590 RESID 15 (I): N 125.881 125.881 120.907 4.974 RESID 15 (I): HA 4.139 4.139 3.900 0.239 RESID 15 (I): C 175.396 175.396 175.347 0.049 RESID 15 (I): CA 64.025 64.025 61.661 2.364 RESID 15 (I): CB 41.834 41.834 38.736 3.098 RESID 15 (I): H 8.149 8.149 7.489 0.660 RESID 16 (V): N 128.849 128.849 119.778 9.071 RESID 16 (V): HA 4.104 4.104 3.981 0.123 RESID 16 (V): C 175.476 175.476 174.989 0.487 RESID 16 (V): CA 65.134 65.134 62.654 2.480 RESID 16 (V): CB 35.473 35.473 31.992 3.481 RESID 16 (V): H 8.453 8.453 7.821 0.632 RESID 17 (L): N 128.264 128.264 125.380 2.884 RESID 17 (L): HA 4.587 4.587 4.185 0.402 RESID 17 (L): CA 55.193 55.193 51.088 4.105 RESID 17 (L): CB 45.309 45.309 43.390 1.919 RESID 17 (L): H 8.538 8.538 8.084 0.454 RESID 19 (P): HA 4.200 4.200 4.347 -0.147 RESID 19 (P): C 176.905 176.905 177.465 -0.560 RESID 19 (P): CA 66.913 66.913 64.682 2.231 RESID 19 (P): CB 35.066 35.066 31.998 3.068 RESID 20 (N): N 111.422 111.422 113.377 -1.955 RESID 20 (N): HA 3.984 3.984 4.676 -0.692 RESID 20 (N): C 172.258 172.258 176.339 -4.081 RESID 20 (N): CA 58.148 58.148 54.333 3.815 RESID 20 (N): CB 39.841 39.841 37.982 1.859 RESID 20 (N): H 8.543 8.543 8.503 0.040 RESID 21 (W): N 117.593 117.593 119.439 -1.846 RESID 21 (W): HA 5.082 5.082 4.757 0.325 RESID 21 (W): C 175.610 175.610 175.085 0.525 RESID 21 (W): CA 60.096 60.096 55.471 4.625 RESID 21 (W): CB 34.695 34.695 29.516 5.179 RESID 21 (W): H 7.400 7.400 7.732 -0.332 RESID 22 (K): N 121.362 121.362 119.254 2.108 RESID 22 (K): HA 4.532 4.532 4.488 0.044 RESID 22 (K): C 174.616 174.616 175.313 -0.697 RESID 22 (K): CA 57.332 57.332 53.405 3.927 RESID 22 (K): CB 40.444 40.444 35.196 5.248 RESID 22 (K): H 9.007 9.007 8.394 0.613 RESID 23 (T): N 108.761 108.761 111.302 -2.541 RESID 23 (T): HA 4.986 4.986 5.004 -0.018 RESID 23 (T): C 173.623 173.623 173.707 -0.084 RESID 23 (T): CA 62.791 62.791 59.945 2.846 RESID 23 (T): CB 74.679 74.679 69.879 4.800 RESID 23 (T): H 7.757 7.757 8.146 -0.389 RESID 24 (A): N 124.455 124.455 127.845 -3.390 RESID 24 (A): HA 4.332 4.332 4.747 -0.415 RESID 24 (A): C 173.702 173.702 175.190 -1.488 RESID 24 (A): CA 53.620 53.620 51.280 2.340 RESID 24 (A): CB 24.927 24.927 21.901 3.026 RESID 24 (A): H 8.352 8.352 8.234 0.118 RESID 25 (R): N 115.144 115.144 118.852 -3.708 RESID 25 (R): HA 5.339 5.339 5.356 -0.017 RESID 25 (R): C 176.810 176.810 175.633 1.177 RESID 25 (R): CA 56.600 56.600 54.400 2.200 RESID 25 (R): CB 36.731 36.731 32.527 4.204 RESID 25 (R): H 7.882 7.882 8.522 -0.640 RESID 26 (D): N 126.595 126.595 122.745 3.850 RESID 26 (D): HA 4.951 4.951 4.861 0.090 RESID 26 (D): CA 55.811 55.811 53.430 2.381 RESID 26 (D): CB 43.672 43.672 41.179 2.493 RESID 26 (D): H 9.402 9.402 8.613 0.789 RESID 27 (P): HA 4.398 4.398 4.188 0.210 RESID 27 (P): C 177.645 177.645 177.239 0.406 RESID 27 (P): CA 68.772 68.772 65.074 3.698 RESID 27 (P): CB 35.111 35.111 31.807 3.304 RESID 28 (E): N 115.064 115.064 118.276 -3.212 RESID 28 (E): HA 4.434 4.434 4.372 0.062 RESID 28 (E): C 176.259 176.259 176.500 -0.241 RESID 28 (E): CA 58.837 58.837 55.710 3.127 RESID 28 (E): CB 33.536 33.536 28.346 5.190 RESID 28 (E): H 7.970 7.970 8.153 -0.183 RESID 29 (G): N 107.797 107.797 108.703 -0.906 RESID 29 (G): C 175.283 175.283 174.220 1.063 RESID 29 (G): CA 48.501 48.501 45.867 2.635 RESID 29 (G): H 8.445 8.445 7.882 0.563 RESID 30 (K): N 124.471 124.471 119.962 4.509 RESID 30 (K): C 176.712 176.712 174.490 2.222 RESID 30 (K): CA 60.736 60.736 55.179 5.557 RESID 30 (K): CB 35.661 35.661 33.678 1.983 RESID 30 (K): H 9.011 9.011 7.392 1.619 RESID 31 (I): N 125.370 125.370 123.452 1.918 RESID 31 (I): HA 4.790 4.790 4.095 0.695 RESID 31 (I): C 174.765 174.765 173.962 0.803 RESID 31 (I): CA 64.312 64.312 59.801 4.511 RESID 31 (I): CB 42.514 42.514 40.103 2.411 RESID 31 (I): H 8.425 8.425 8.079 0.346 RESID 32 (Y): N 121.507 121.507 124.423 -2.916 RESID 32 (Y): HA 4.910 4.910 4.812 0.098 RESID 32 (Y): C 170.944 170.944 174.349 -3.405 RESID 32 (Y): CA 58.548 58.548 56.194 2.354 RESID 32 (Y): CB 42.647 42.647 41.611 1.036 RESID 32 (Y): H 8.673 8.673 8.746 -0.073 RESID 33 (Y): N 116.433 116.433 116.776 -0.343 RESID 33 (Y): HA 5.415 5.415 5.115 0.300 RESID 33 (Y): C 175.515 175.515 174.944 0.571 RESID 33 (Y): CA 59.550 59.550 56.246 3.304 RESID 33 (Y): CB 45.035 45.035 41.517 3.518 RESID 33 (Y): H 8.700 8.700 9.002 -0.302 RESID 34 (Y): N 117.980 117.980 116.939 1.041 RESID 34 (Y): HA 6.018 6.018 5.767 0.251 RESID 34 (Y): C 171.057 171.057 173.963 -2.906 RESID 34 (Y): CA 58.465 58.465 55.631 2.834 RESID 34 (Y): CB 46.750 46.750 41.145 5.605 RESID 34 (Y): H 9.324 9.324 9.170 0.154 RESID 35 (H): N 124.333 124.333 124.009 0.324 RESID 35 (H): HA 3.878 3.878 5.113 -1.235 RESID 35 (H): C 178.739 178.739 175.204 3.535 RESID 35 (H): CA 57.747 57.747 54.768 2.979 RESID 35 (H): CB 35.302 35.302 33.274 2.028 RESID 35 (H): H 7.704 7.704 9.309 -1.605 RESID 36 (V): N 123.002 123.002 125.268 -2.266 RESID 36 (V): HA 3.753 3.753 3.991 -0.238 RESID 36 (V): C 176.638 176.638 176.361 0.277 RESID 36 (V): CA 67.697 67.697 65.431 2.266 RESID 36 (V): CB 35.060 35.060 31.558 3.502 RESID 36 (V): H 8.559 8.559 8.642 -0.083 RESID 37 (I): N 120.608 120.608 119.789 0.819 RESID 37 (I): HA 4.194 4.194 3.810 0.384 RESID 37 (I): C 178.269 178.269 177.578 0.691 RESID 37 (I): CA 65.546 65.546 64.494 1.052 RESID 37 (I): CB 41.259 41.259 37.904 3.355 RESID 37 (I): H 8.904 8.904 7.190 1.714 RESID 38 (T): N 112.000 112.000 111.873 0.127 RESID 38 (T): HA 4.014 4.014 4.239 -0.225 RESID 38 (T): C 176.608 176.608 174.788 1.820 RESID 38 (T): CA 66.181 66.181 63.111 3.070 RESID 38 (T): CB 72.340 72.340 69.529 2.811 RESID 38 (T): H 8.942 8.942 7.405 1.537 RESID 39 (R): N 113.683 113.683 118.123 -4.440 RESID 39 (R): HA 4.019 4.019 4.111 -0.092 RESID 39 (R): C 174.659 174.659 174.920 -0.261 RESID 39 (R): CA 59.924 59.924 57.255 2.669 RESID 39 (R): CB 28.994 28.994 27.217 1.777 RESID 39 (R): H 8.111 8.111 7.914 0.197 RESID 40 (Q): N 118.822 118.822 117.848 0.974 RESID 40 (Q): HA 4.335 4.335 4.720 -0.385 RESID 40 (Q): C 174.969 174.969 175.166 -0.197 RESID 40 (Q): CA 59.216 59.216 54.462 4.754 RESID 40 (Q): CB 32.661 32.661 33.434 -0.773 RESID 40 (Q): H 7.740 7.740 7.994 -0.254 RESID 41 (T): N 110.403 110.403 114.640 -4.237 RESID 41 (T): HA 5.868 5.868 5.148 0.720 RESID 41 (T): C 174.918 174.918 173.121 1.797 RESID 41 (T): CA 62.191 62.191 61.051 1.140 RESID 41 (T): CB 76.145 76.145 70.527 5.618 RESID 41 (T): H 8.192 8.192 8.386 -0.194 RESID 42 (Q): N 113.850 113.850 126.083 -12.233 RESID 42 (Q): HA 4.785 4.785 4.918 -0.133 RESID 42 (Q): C 174.918 174.918 175.274 -0.356 RESID 42 (Q): CA 58.285 58.285 54.628 3.657 RESID 42 (Q): CB 35.073 35.073 30.549 4.524 RESID 42 (Q): H 9.120 9.120 8.759 0.361 RESID 43 (W): N 120.166 120.166 125.459 -5.293 RESID 43 (W): HA 5.119 5.119 5.132 -0.013 RESID 43 (W): C 176.115 176.115 177.459 -1.344 RESID 43 (W): CA 62.184 62.184 58.517 3.667 RESID 43 (W): CB 34.495 34.495 30.089 4.406 RESID 43 (W): H 9.019 9.019 8.951 0.068 RESID 44 (D): N 115.913 115.913 118.772 -2.859 RESID 44 (D): HA 5.113 5.113 4.996 0.117 RESID 44 (D): CA 54.787 54.787 54.101 0.686 RESID 44 (D): CB 43.540 43.540 40.691 2.849 RESID 44 (D): H 7.976 7.976 8.470 -0.494 RESID 46 (P): HA 3.808 3.808 4.433 -0.625 RESID 46 (P): C 175.510 175.510 176.701 -1.191 RESID 46 (P): CA 64.219 64.219 62.303 1.916 RESID 46 (P): CB 33.572 33.572 32.711 0.862 RESID 47 (T): N 112.072 112.072 114.287 -2.215 RESID 47 (T): HA 4.234 4.234 4.567 -0.333 RESID 47 (T): C 174.205 174.205 175.604 -1.399 RESID 47 (T): CA 63.797 63.797 61.940 1.857 RESID 47 (T): CB 73.250 73.250 69.338 3.912 RESID 47 (T): H 7.690 7.690 8.230 -0.540 RESID 48 (W): N 123.257 123.257 122.254 1.003 RESID 48 (W): HA 4.404 4.404 4.276 0.128 RESID 48 (W): C 175.934 175.934 175.800 0.134 RESID 48 (W): CA 60.797 60.797 59.151 1.646 RESID 48 (W): CB 32.345 32.345 29.364 2.981 RESID 48 (W): H 8.480 8.480 8.771 -0.291 RESID 49 (E): N 122.782 122.782 117.435 5.347 RESID 49 (E): HA 4.273 4.273 4.568 -0.295 RESID 49 (E): C 175.847 175.847 174.909 0.938 RESID 49 (E): CA 59.213 59.213 55.679 3.534 RESID 49 (E): CB 33.752 33.752 31.551 2.201 RESID 49 (E): H 8.296 8.296 7.997 0.299 RESID 50 (S): N 118.313 118.313 117.568 0.745 RESID 50 (S): HA 4.613 4.613 4.871 -0.258 RESID 50 (S): CA 47.633 47.633 55.497 -7.864 RESID 50 (S): CB 66.397 66.397 63.777 2.620 RESID 50 (S): H 8.344 8.344 8.265 0.079 RESID 51 (P): HA 4.400 4.400 4.397 0.003 RESID 51 (P): C 177.481 177.481 178.188 -0.707 RESID 51 (P): CA 66.571 66.571 62.632 3.939 RESID 51 (P): CB 35.162 35.162 32.433 2.729 RESID 52 (G): N 109.070 109.070 107.585 1.485 RESID 52 (G): C 173.969 173.969 175.942 -1.973 RESID 52 (G): CA 48.147 48.147 46.712 1.435 RESID 52 (G): H 8.345 8.345 8.650 -0.305 RESID 53 (D): N 120.558 120.558 118.888 1.670 RESID 53 (D): HA 4.589 4.589 4.435 0.154 RESID 53 (D): C 176.133 176.133 177.021 -0.888 RESID 53 (D): CA 57.417 57.417 55.749 1.668 RESID 53 (D): CB 44.256 44.256 40.484 3.772 RESID 53 (D): H 8.216 8.216 8.340 -0.124 RESID 54 (D): N 120.383 120.383 120.199 0.184 RESID 54 (D): HA 4.552 4.552 4.471 0.081 RESID 54 (D): C 175.904 175.904 175.842 0.062 RESID 54 (D): CA 57.311 57.311 54.732 2.579 RESID 54 (D): CB 44.107 44.107 41.189 2.918 RESID 54 (D): H 8.338 8.338 7.924 0.414 RESID 55 (A): N 124.730 124.730 122.666 2.064 RESID 55 (A): HA 4.383 4.383 4.253 0.130 RESID 55 (A): C 176.939 176.939 176.219 0.720 RESID 55 (A): CA 55.436 55.436 53.124 2.312 RESID 55 (A): CB 22.413 22.413 18.360 4.053 RESID 55 (A): H 8.153 8.153 7.816 0.337 N HA C CA CB H RESID 3 (D): 1.894 -0.210 -0.565 1.828 1.877 -0.069 RESID 4 (L): 3.527 -0.275 ----- 4.121 ----- 0.445 RESID 7 (P): ----- -0.281 -1.259 2.601 2.414 ----- RESID 8 (S): 0.899 -0.772 ----- 4.982 1.211 -0.039 RESID 11 (A): ----- 0.075 -0.744 1.683 3.394 ----- RESID 12 (A): 3.628 0.124 -1.536 2.444 3.933 0.156 RESID 13 (A): 1.669 0.346 -1.423 0.647 4.498 0.527 RESID 14 (T): 2.004 0.080 -1.279 1.837 3.371 0.590 RESID 15 (I): 4.974 0.239 0.049 2.364 3.098 0.660 RESID 16 (V): 9.071 0.123 0.487 2.480 3.481 0.632 RESID 17 (L): 2.884 0.402 ----- 4.105 1.919 0.454 RESID 19 (P): ----- -0.147 -0.560 2.231 3.068 ----- RESID 20 (N): -1.955 -0.692 -4.081 3.815 1.859 0.040 RESID 21 (W): -1.846 0.325 0.525 4.625 5.179 -0.332 RESID 22 (K): 2.108 0.044 -0.697 3.927 5.248 0.613 RESID 23 (T): -2.541 -0.018 -0.084 2.846 4.800 -0.389 RESID 24 (A): -3.390 -0.415 -1.488 2.340 3.026 0.118 RESID 25 (R): -3.708 -0.017 1.177 2.200 4.204 -0.640 RESID 26 (D): 3.850 0.090 ----- 2.381 2.493 0.789 RESID 27 (P): ----- 0.210 0.406 3.698 3.304 ----- RESID 28 (E): -3.212 0.062 -0.241 3.127 5.190 -0.183 RESID 29 (G): -0.906 ----- 1.063 2.635 ----- 0.563 RESID 30 (K): 4.509 ----- 2.222 5.557 1.983 1.619 RESID 31 (I): 1.918 0.695 0.803 4.511 2.411 0.346 RESID 32 (Y): -2.916 0.098 -3.405 2.354 1.036 -0.073 RESID 33 (Y): -0.343 0.300 0.571 3.304 3.518 -0.302 RESID 34 (Y): 1.041 0.251 -2.906 2.834 5.605 0.154 RESID 35 (H): 0.324 -1.235 3.535 2.979 2.028 -1.605 RESID 36 (V): -2.266 -0.238 0.277 2.266 3.502 -0.083 RESID 37 (I): 0.819 0.384 0.691 1.052 3.355 1.714 RESID 38 (T): 0.127 -0.225 1.820 3.070 2.811 1.537 RESID 39 (R): -4.440 -0.092 -0.261 2.669 1.777 0.197 RESID 40 (Q): 0.974 -0.385 -0.197 4.754 -0.773 -0.254 RESID 41 (T): -4.237 0.720 1.797 1.140 5.618 -0.194 RESID 42 (Q): -12.233 -0.133 -0.356 3.657 4.524 0.361 RESID 43 (W): -5.293 -0.013 -1.344 3.667 4.406 0.068 RESID 44 (D): -2.859 0.117 ----- 0.686 2.849 -0.494 RESID 46 (P): ----- -0.625 -1.191 1.916 0.862 ----- RESID 47 (T): -2.215 -0.333 -1.399 1.857 3.912 -0.540 RESID 48 (W): 1.003 0.128 0.134 1.646 2.981 -0.291 RESID 49 (E): 5.347 -0.295 0.938 3.534 2.201 0.299 RESID 50 (S): 0.745 -0.258 ----- -7.864 2.620 0.079 RESID 51 (P): ----- 0.003 -0.707 3.939 2.729 ----- RESID 52 (G): 1.485 ----- -1.973 1.435 ----- -0.305 RESID 53 (D): 1.670 0.154 -0.888 1.668 3.772 -0.124 RESID 54 (D): 0.184 0.081 0.062 2.579 2.918 0.414 RESID 55 (A): 2.064 0.130 0.720 2.312 4.053 0.337 DATA CS_STAT_INFO N RMS: 3.557 ppm Count: 42 Average Difference: -0.076 +/- 3.599 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 48 Average Difference: -0.004 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 1.461 ppm Count: 42 Average Difference: 0.250 +/- 1.457 ppm DATA CS_STAT_INFO CA RMS: 3.160 ppm Count: 48 Average Difference: -2.523 +/- 1.924 ppm DATA CS_STAT_INFO CB RMS: 3.405 ppm Count: 45 Average Difference: -3.139 +/- 1.333 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 42 Average Difference: -0.141 +/- 0.625 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.407 117.407 114.799 2.608 RESID 2 (S): HA 4.489 4.489 4.181 0.308 RESID 2 (S): C 176.003 176.003 175.248 0.755 RESID 2 (S): CA 61.265 61.265 60.279 0.986 RESID 2 (S): CB 66.930 66.930 63.275 3.655 RESID 2 (S): H 8.038 8.038 8.448 -0.410 RESID 3 (D): N 122.561 122.561 120.971 1.590 RESID 3 (D): HA 4.589 4.589 4.651 -0.062 RESID 3 (D): C 175.831 175.831 175.685 0.146 RESID 3 (D): CA 57.207 57.207 55.267 1.940 RESID 3 (D): CB 44.183 44.183 40.969 3.214 RESID 3 (D): H 8.506 8.506 8.634 -0.128 RESID 4 (L): N 123.656 123.656 121.111 2.545 RESID 4 (L): HA 4.548 4.548 4.749 -0.201 RESID 4 (L): CA 56.089 56.089 51.900 4.189 RESID 4 (L): H 8.187 8.187 7.617 0.570 RESID 7 (P): HA 4.361 4.361 4.716 -0.355 RESID 7 (P): C 175.043 175.043 176.388 -1.345 RESID 7 (P): CA 64.870 64.870 62.435 2.435 RESID 7 (P): CB 35.143 35.143 32.590 2.553 RESID 8 (S): N 116.762 116.762 116.739 0.023 RESID 8 (S): HA 3.925 3.925 4.806 -0.881 RESID 8 (S): CA 60.475 60.475 55.771 4.704 RESID 8 (S): CB 65.096 65.096 63.418 1.678 RESID 8 (S): H 8.302 8.302 8.214 0.088 RESID 11 (A): HA 4.218 4.218 4.087 0.131 RESID 11 (A): C 178.565 178.565 179.243 -0.678 RESID 11 (A): CA 55.637 55.637 54.103 1.534 RESID 11 (A): CB 21.863 21.863 18.450 3.413 RESID 12 (A): N 125.155 125.155 120.973 4.182 RESID 12 (A): HA 4.247 4.247 4.070 0.177 RESID 12 (A): C 177.718 177.718 179.345 -1.627 RESID 12 (A): CA 56.529 56.529 54.038 2.491 RESID 12 (A): CB 22.033 22.033 17.986 4.047 RESID 12 (A): H 8.596 8.596 8.449 0.147 RESID 13 (A): N 122.474 122.474 119.953 2.521 RESID 13 (A): HA 4.387 4.387 3.883 0.504 RESID 13 (A): C 177.521 177.521 178.685 -1.164 RESID 13 (A): CA 55.079 55.079 54.311 0.768 RESID 13 (A): CB 22.732 22.732 18.212 4.520 RESID 13 (A): H 8.117 8.117 7.332 0.785 RESID 14 (T): N 114.271 114.271 111.817 2.454 RESID 14 (T): HA 4.196 4.196 4.161 0.035 RESID 14 (T): C 174.319 174.319 175.428 -1.109 RESID 14 (T): CA 65.631 65.631 63.791 1.840 RESID 14 (T): CB 72.638 72.638 69.405 3.233 RESID 14 (T): H 8.202 8.202 7.433 0.769 RESID 15 (I): N 125.881 125.881 120.510 5.371 RESID 15 (I): HA 4.139 4.139 3.965 0.174 RESID 15 (I): C 175.396 175.396 175.704 -0.308 RESID 15 (I): CA 64.025 64.025 61.163 2.862 RESID 15 (I): CB 41.834 41.834 38.840 2.994 RESID 15 (I): H 8.149 8.149 7.481 0.668 RESID 16 (V): N 128.849 128.849 118.945 9.904 RESID 16 (V): HA 4.104 4.104 4.003 0.101 RESID 16 (V): C 175.476 175.476 175.392 0.084 RESID 16 (V): CA 65.134 65.134 62.286 2.848 RESID 16 (V): CB 35.473 35.473 32.214 3.259 RESID 16 (V): H 8.453 8.453 7.857 0.596 RESID 17 (L): N 128.264 128.264 124.184 4.080 RESID 17 (L): HA 4.587 4.587 4.922 -0.335 RESID 17 (L): CA 55.193 55.193 51.501 3.692 RESID 17 (L): CB 45.309 45.309 44.452 0.857 RESID 17 (L): H 8.538 8.538 8.407 0.131 RESID 19 (P): HA 4.200 4.200 4.535 -0.335 RESID 19 (P): C 176.905 176.905 177.395 -0.490 RESID 19 (P): CA 66.913 66.913 64.432 2.481 RESID 19 (P): CB 35.066 35.066 32.012 3.054 RESID 20 (N): N 111.422 111.422 114.308 -2.886 RESID 20 (N): HA 3.984 3.984 4.684 -0.700 RESID 20 (N): C 172.258 172.258 176.318 -4.060 RESID 20 (N): CA 58.148 58.148 53.706 4.442 RESID 20 (N): CB 39.841 39.841 38.035 1.806 RESID 20 (N): H 8.543 8.543 8.440 0.103 RESID 21 (W): N 117.593 117.593 119.091 -1.498 RESID 21 (W): HA 5.082 5.082 4.866 0.216 RESID 21 (W): C 175.610 175.610 175.700 -0.090 RESID 21 (W): CA 60.096 60.096 55.393 4.703 RESID 21 (W): CB 34.695 34.695 29.566 5.129 RESID 21 (W): H 7.400 7.400 8.075 -0.675 RESID 22 (K): N 121.362 121.362 119.661 1.701 RESID 22 (K): HA 4.532 4.532 4.496 0.036 RESID 22 (K): C 174.616 174.616 175.143 -0.527 RESID 22 (K): CA 57.332 57.332 53.347 3.985 RESID 22 (K): CB 40.444 40.444 36.852 3.592 RESID 22 (K): H 9.007 9.007 9.125 -0.118 RESID 23 (T): N 108.761 108.761 111.103 -2.342 RESID 23 (T): HA 4.986 4.986 5.254 -0.268 RESID 23 (T): C 173.623 173.623 173.635 -0.012 RESID 23 (T): CA 62.791 62.791 59.942 2.849 RESID 23 (T): CB 74.679 74.679 69.549 5.130 RESID 23 (T): H 7.757 7.757 8.118 -0.361 RESID 24 (A): N 124.455 124.455 127.598 -3.143 RESID 24 (A): HA 4.332 4.332 4.842 -0.510 RESID 24 (A): C 173.702 173.702 174.795 -1.093 RESID 24 (A): CA 53.620 53.620 50.903 2.717 RESID 24 (A): CB 24.927 24.927 22.332 2.595 RESID 24 (A): H 8.352 8.352 8.753 -0.401 RESID 25 (R): N 115.144 115.144 120.196 -5.052 RESID 25 (R): HA 5.339 5.339 5.141 0.198 RESID 25 (R): C 176.810 176.810 174.826 1.984 RESID 25 (R): CA 56.600 56.600 55.254 1.346 RESID 25 (R): CB 36.731 36.731 33.261 3.470 RESID 25 (R): H 7.882 7.882 8.556 -0.674 RESID 26 (D): N 126.595 126.595 126.314 0.281 RESID 26 (D): HA 4.951 4.951 5.137 -0.186 RESID 26 (D): CA 55.811 55.811 52.389 3.422 RESID 26 (D): CB 43.672 43.672 41.257 2.415 RESID 26 (D): H 9.402 9.402 8.714 0.688 RESID 27 (P): HA 4.398 4.398 4.152 0.246 RESID 27 (P): C 177.645 177.645 176.803 0.842 RESID 27 (P): CA 68.772 68.772 65.238 3.534 RESID 27 (P): CB 35.111 35.111 31.728 3.383 RESID 28 (E): N 115.064 115.064 117.930 -2.866 RESID 28 (E): HA 4.434 4.434 4.377 0.057 RESID 28 (E): C 176.259 176.259 176.575 -0.316 RESID 28 (E): CA 58.837 58.837 55.471 3.366 RESID 28 (E): CB 33.536 33.536 27.518 6.018 RESID 28 (E): H 7.970 7.970 8.410 -0.440 RESID 29 (G): N 107.797 107.797 107.910 -0.113 RESID 29 (G): C 175.283 175.283 174.373 0.910 RESID 29 (G): CA 48.501 48.501 46.125 2.376 RESID 29 (G): H 8.445 8.445 7.656 0.789 RESID 30 (K): N 124.471 124.471 120.241 4.230 RESID 30 (K): C 176.712 176.712 174.580 2.132 RESID 30 (K): CA 60.736 60.736 53.990 6.745 RESID 30 (K): CB 35.661 35.661 33.687 1.974 RESID 30 (K): H 9.011 9.011 7.388 1.623 RESID 31 (I): N 125.370 125.370 122.450 2.920 RESID 31 (I): HA 4.790 4.790 4.118 0.672 RESID 31 (I): C 174.765 174.765 174.258 0.507 RESID 31 (I): CA 64.312 64.312 59.894 4.418 RESID 31 (I): CB 42.514 42.514 39.839 2.675 RESID 31 (I): H 8.425 8.425 8.119 0.306 RESID 32 (Y): N 121.507 121.507 125.560 -4.053 RESID 32 (Y): HA 4.910 4.910 4.458 0.452 RESID 32 (Y): C 170.944 170.944 174.009 -3.065 RESID 32 (Y): CA 58.548 58.548 56.010 2.538 RESID 32 (Y): CB 42.647 42.647 41.677 0.970 RESID 32 (Y): H 8.673 8.673 9.037 -0.364 RESID 33 (Y): N 116.433 116.433 116.319 0.114 RESID 33 (Y): HA 5.415 5.415 5.003 0.412 RESID 33 (Y): C 175.515 175.515 174.847 0.668 RESID 33 (Y): CA 59.550 59.550 55.344 4.206 RESID 33 (Y): CB 45.035 45.035 40.313 4.722 RESID 33 (Y): H 8.700 8.700 8.045 0.655 RESID 34 (Y): N 117.980 117.980 120.674 -2.694 RESID 34 (Y): HA 6.018 6.018 5.349 0.669 RESID 34 (Y): C 171.057 171.057 174.838 -3.781 RESID 34 (Y): CA 58.465 58.465 56.761 1.704 RESID 34 (Y): CB 46.750 46.750 42.033 4.717 RESID 34 (Y): H 9.324 9.324 9.210 0.114 RESID 35 (H): N 124.333 124.333 122.163 2.170 RESID 35 (H): HA 3.878 3.878 5.162 -1.284 RESID 35 (H): C 178.739 178.739 175.968 2.771 RESID 35 (H): CA 57.747 57.747 55.621 2.126 RESID 35 (H): CB 35.302 35.302 31.210 4.092 RESID 35 (H): H 7.704 7.704 9.681 -1.977 RESID 36 (V): N 123.002 123.002 123.204 -0.202 RESID 36 (V): HA 3.753 3.753 3.998 -0.245 RESID 36 (V): C 176.638 176.638 177.127 -0.489 RESID 36 (V): CA 67.697 67.697 65.246 2.451 RESID 36 (V): CB 35.060 35.060 32.022 3.038 RESID 36 (V): H 8.559 8.559 8.565 -0.006 RESID 37 (I): N 120.608 120.608 119.109 1.499 RESID 37 (I): HA 4.194 4.194 3.904 0.290 RESID 37 (I): C 178.269 178.269 178.045 0.224 RESID 37 (I): CA 65.546 65.546 64.913 0.633 RESID 37 (I): CB 41.259 41.259 37.481 3.778 RESID 37 (I): H 8.904 8.904 8.158 0.746 RESID 38 (T): N 112.000 112.000 110.111 1.889 RESID 38 (T): HA 4.014 4.014 4.136 -0.122 RESID 38 (T): C 176.608 176.608 174.770 1.838 RESID 38 (T): CA 66.181 66.181 62.664 3.517 RESID 38 (T): CB 72.340 72.340 68.966 3.374 RESID 38 (T): H 8.942 8.942 8.129 0.813 RESID 39 (R): N 113.683 113.683 118.636 -4.953 RESID 39 (R): HA 4.019 4.019 4.144 -0.125 RESID 39 (R): C 174.659 174.659 174.989 -0.330 RESID 39 (R): CA 59.924 59.924 57.268 2.656 RESID 39 (R): CB 28.994 28.994 27.577 1.417 RESID 39 (R): H 8.111 8.111 7.883 0.228 RESID 40 (Q): N 118.822 118.822 116.792 2.030 RESID 40 (Q): HA 4.335 4.335 4.539 -0.204 RESID 40 (Q): C 174.969 174.969 174.002 0.967 RESID 40 (Q): CA 59.216 59.216 54.403 4.813 RESID 40 (Q): CB 32.661 32.661 33.046 -0.385 RESID 40 (Q): H 7.740 7.740 7.841 -0.101 RESID 41 (T): N 110.403 110.403 114.499 -4.096 RESID 41 (T): HA 5.868 5.868 5.256 0.612 RESID 41 (T): C 174.918 174.918 172.871 2.047 RESID 41 (T): CA 62.191 62.191 60.306 1.885 RESID 41 (T): CB 76.145 76.145 70.200 5.945 RESID 41 (T): H 8.192 8.192 8.277 -0.085 RESID 42 (Q): N 113.850 113.850 125.078 -11.228 RESID 42 (Q): HA 4.785 4.785 4.429 0.356 RESID 42 (Q): C 174.918 174.918 174.323 0.595 RESID 42 (Q): CA 58.285 58.285 54.362 3.923 RESID 42 (Q): CB 35.073 35.073 30.951 4.122 RESID 42 (Q): H 9.120 9.120 8.416 0.704 RESID 43 (W): N 120.166 120.166 125.069 -4.903 RESID 43 (W): HA 5.119 5.119 4.681 0.438 RESID 43 (W): C 176.115 176.115 177.024 -0.909 RESID 43 (W): CA 62.184 62.184 58.181 4.003 RESID 43 (W): CB 34.495 34.495 30.056 4.439 RESID 43 (W): H 9.019 9.019 8.362 0.657 RESID 44 (D): N 115.913 115.913 118.757 -2.844 RESID 44 (D): HA 5.113 5.113 4.955 0.158 RESID 44 (D): CA 54.787 54.787 54.909 -0.122 RESID 44 (D): CB 43.540 43.540 40.240 3.300 RESID 44 (D): H 7.976 7.976 8.304 -0.328 RESID 46 (P): HA 3.808 3.808 4.365 -0.557 RESID 46 (P): C 175.510 175.510 176.816 -1.306 RESID 46 (P): CA 64.219 64.219 62.713 1.506 RESID 46 (P): CB 33.572 33.572 32.252 1.320 RESID 47 (T): N 112.072 112.072 114.623 -2.551 RESID 47 (T): HA 4.234 4.234 3.586 0.648 RESID 47 (T): C 174.205 174.205 176.156 -1.951 RESID 47 (T): CA 63.797 63.797 61.521 2.276 RESID 47 (T): CB 73.250 73.250 68.975 4.275 RESID 47 (T): H 7.690 7.690 8.027 -0.337 RESID 48 (W): N 123.257 123.257 118.473 4.784 RESID 48 (W): HA 4.404 4.404 4.252 0.152 RESID 48 (W): C 175.934 175.934 176.872 -0.938 RESID 48 (W): CA 60.797 60.797 58.918 1.879 RESID 48 (W): CB 32.345 32.345 28.700 3.645 RESID 48 (W): H 8.480 8.480 7.112 1.368 RESID 49 (E): N 122.782 122.782 118.641 4.141 RESID 49 (E): HA 4.273 4.273 4.608 -0.335 RESID 49 (E): C 175.847 175.847 174.968 0.879 RESID 49 (E): CA 59.213 59.213 55.643 3.570 RESID 49 (E): CB 33.752 33.752 31.914 1.838 RESID 49 (E): H 8.296 8.296 7.871 0.425 RESID 50 (S): N 118.313 118.313 117.827 0.486 RESID 50 (S): HA 4.613 4.613 4.808 -0.195 RESID 50 (S): CA 47.633 47.633 55.726 -8.093 RESID 50 (S): CB 66.397 66.397 63.292 3.105 RESID 50 (S): H 8.344 8.344 8.437 -0.093 RESID 51 (P): HA 4.400 4.400 4.523 -0.123 RESID 51 (P): C 177.481 177.481 178.116 -0.635 RESID 51 (P): CA 66.571 66.571 62.522 4.049 RESID 51 (P): CB 35.162 35.162 32.739 2.424 RESID 52 (G): N 109.070 109.070 107.626 1.444 RESID 52 (G): C 173.969 173.969 175.600 -1.631 RESID 52 (G): CA 48.147 48.147 46.684 1.463 RESID 52 (G): H 8.345 8.345 8.596 -0.251 RESID 53 (D): N 120.558 120.558 118.977 1.581 RESID 53 (D): HA 4.589 4.589 4.491 0.098 RESID 53 (D): C 176.133 176.133 177.077 -0.944 RESID 53 (D): CA 57.417 57.417 56.373 1.044 RESID 53 (D): CB 44.256 44.256 40.809 3.447 RESID 53 (D): H 8.216 8.216 8.336 -0.120 RESID 54 (D): N 120.383 120.383 118.535 1.848 RESID 54 (D): HA 4.552 4.552 4.654 -0.102 RESID 54 (D): C 175.904 175.904 176.125 -0.221 RESID 54 (D): CA 57.311 57.311 55.347 1.964 RESID 54 (D): CB 44.107 44.107 42.256 1.851 RESID 54 (D): H 8.338 8.338 7.626 0.712 RESID 55 (A): N 124.730 124.730 124.842 -0.112 RESID 55 (A): HA 4.383 4.383 4.324 0.059 RESID 55 (A): C 176.939 176.939 177.144 -0.205 RESID 55 (A): CA 55.436 55.436 52.629 2.807 RESID 55 (A): CB 22.413 22.413 18.737 3.676 RESID 55 (A): H 8.153 8.153 8.160 -0.007 N HA C CA CB H RESID 3 (D): 1.590 -0.062 0.146 1.940 3.214 -0.128 RESID 4 (L): 2.545 -0.201 ----- 4.189 ----- 0.570 RESID 7 (P): ----- -0.355 -1.345 2.435 2.553 ----- RESID 8 (S): 0.023 -0.881 ----- 4.704 1.678 0.088 RESID 11 (A): ----- 0.131 -0.678 1.534 3.413 ----- RESID 12 (A): 4.182 0.177 -1.627 2.491 4.047 0.147 RESID 13 (A): 2.521 0.504 -1.164 0.768 4.520 0.785 RESID 14 (T): 2.454 0.035 -1.109 1.840 3.233 0.769 RESID 15 (I): 5.371 0.174 -0.308 2.862 2.994 0.668 RESID 16 (V): 9.904 0.101 0.084 2.848 3.259 0.596 RESID 17 (L): 4.080 -0.335 ----- 3.692 0.857 0.131 RESID 19 (P): ----- -0.335 -0.490 2.481 3.054 ----- RESID 20 (N): -2.886 -0.700 -4.060 4.442 1.806 0.103 RESID 21 (W): -1.498 0.216 -0.090 4.703 5.129 -0.675 RESID 22 (K): 1.701 0.036 -0.527 3.985 3.592 -0.118 RESID 23 (T): -2.342 -0.268 -0.012 2.849 5.130 -0.361 RESID 24 (A): -3.143 -0.510 -1.093 2.717 2.595 -0.401 RESID 25 (R): -5.052 0.198 1.984 1.346 3.470 -0.674 RESID 26 (D): 0.281 -0.186 ----- 3.422 2.415 0.688 RESID 27 (P): ----- 0.246 0.842 3.534 3.383 ----- RESID 28 (E): -2.866 0.057 -0.316 3.366 6.018 -0.440 RESID 29 (G): -0.113 ----- 0.910 2.376 ----- 0.789 RESID 30 (K): 4.230 ----- 2.132 6.745 1.974 1.623 RESID 31 (I): 2.920 0.672 0.507 4.418 2.675 0.306 RESID 32 (Y): -4.053 0.452 -3.065 2.538 0.970 -0.364 RESID 33 (Y): 0.114 0.412 0.668 4.206 4.722 0.655 RESID 34 (Y): -2.694 0.669 -3.781 1.704 4.717 0.114 RESID 35 (H): 2.170 -1.284 2.771 2.126 4.092 -1.977 RESID 36 (V): -0.202 -0.245 -0.489 2.451 3.038 -0.006 RESID 37 (I): 1.499 0.290 0.224 0.633 3.778 0.746 RESID 38 (T): 1.889 -0.122 1.838 3.517 3.374 0.813 RESID 39 (R): -4.953 -0.125 -0.330 2.656 1.417 0.228 RESID 40 (Q): 2.030 -0.204 0.967 4.813 -0.385 -0.101 RESID 41 (T): -4.096 0.612 2.047 1.885 5.945 -0.085 RESID 42 (Q): -11.228 0.356 0.595 3.923 4.122 0.704 RESID 43 (W): -4.903 0.438 -0.909 4.003 4.439 0.657 RESID 44 (D): -2.844 0.158 ----- -0.122 3.300 -0.328 RESID 46 (P): ----- -0.557 -1.306 1.506 1.320 ----- RESID 47 (T): -2.551 0.648 -1.951 2.276 4.275 -0.337 RESID 48 (W): 4.784 0.152 -0.938 1.879 3.645 1.368 RESID 49 (E): 4.141 -0.335 0.879 3.570 1.838 0.425 RESID 50 (S): 0.486 -0.195 ----- -8.093 3.105 -0.093 RESID 51 (P): ----- -0.123 -0.635 4.049 2.424 ----- RESID 52 (G): 1.444 ----- -1.631 1.463 ----- -0.251 RESID 53 (D): 1.581 0.098 -0.944 1.044 3.447 -0.120 RESID 54 (D): 1.848 -0.102 -0.221 1.964 1.851 0.712 RESID 55 (A): -0.112 0.059 -0.205 2.807 3.676 -0.007 DATA CS_STAT_INFO N RMS: 3.687 ppm Count: 42 Average Difference: -0.259 +/- 3.723 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 48 Average Difference: -0.036 +/- 0.432 ppm DATA CS_STAT_INFO C RMS: 1.463 ppm Count: 42 Average Difference: 0.283 +/- 1.453 ppm DATA CS_STAT_INFO CA RMS: 3.280 ppm Count: 48 Average Difference: -2.572 +/- 2.056 ppm DATA CS_STAT_INFO CB RMS: 3.454 ppm Count: 45 Average Difference: -3.195 +/- 1.328 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 42 Average Difference: -0.162 +/- 0.630 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.407 117.407 116.548 0.859 RESID 2 (S): HA 4.489 4.489 4.474 0.015 RESID 2 (S): C 176.003 176.003 175.520 0.483 RESID 2 (S): CA 61.265 61.265 59.612 1.653 RESID 2 (S): CB 66.930 66.930 63.767 3.163 RESID 2 (S): H 8.038 8.038 8.787 -0.749 RESID 3 (D): N 122.561 122.561 119.667 2.894 RESID 3 (D): HA 4.589 4.589 4.552 0.037 RESID 3 (D): C 175.831 175.831 176.154 -0.323 RESID 3 (D): CA 57.207 57.207 55.686 1.521 RESID 3 (D): CB 44.183 44.183 40.843 3.340 RESID 3 (D): H 8.506 8.506 8.311 0.195 RESID 4 (L): N 123.656 123.656 120.812 2.844 RESID 4 (L): HA 4.548 4.548 4.679 -0.131 RESID 4 (L): CA 56.089 56.089 52.655 3.434 RESID 4 (L): H 8.187 8.187 7.595 0.592 RESID 7 (P): HA 4.361 4.361 4.578 -0.217 RESID 7 (P): C 175.043 175.043 176.101 -1.058 RESID 7 (P): CA 64.870 64.870 62.241 2.629 RESID 7 (P): CB 35.143 35.143 32.703 2.441 RESID 8 (S): N 116.762 116.762 115.952 0.810 RESID 8 (S): HA 3.925 3.925 4.681 -0.756 RESID 8 (S): CA 60.475 60.475 55.282 5.193 RESID 8 (S): CB 65.096 65.096 63.608 1.488 RESID 8 (S): H 8.302 8.302 8.245 0.057 RESID 11 (A): HA 4.218 4.218 4.103 0.115 RESID 11 (A): C 178.565 178.565 179.295 -0.730 RESID 11 (A): CA 55.637 55.637 54.471 1.166 RESID 11 (A): CB 21.863 21.863 18.460 3.403 RESID 12 (A): N 125.155 125.155 120.684 4.471 RESID 12 (A): HA 4.247 4.247 4.177 0.070 RESID 12 (A): C 177.718 177.718 179.345 -1.627 RESID 12 (A): CA 56.529 56.529 54.046 2.483 RESID 12 (A): CB 22.033 22.033 18.084 3.949 RESID 12 (A): H 8.596 8.596 8.559 0.037 RESID 13 (A): N 122.474 122.474 120.685 1.789 RESID 13 (A): HA 4.387 4.387 4.028 0.359 RESID 13 (A): C 177.521 177.521 178.676 -1.155 RESID 13 (A): CA 55.079 55.079 54.614 0.465 RESID 13 (A): CB 22.732 22.732 18.322 4.410 RESID 13 (A): H 8.117 8.117 7.414 0.703 RESID 14 (T): N 114.271 114.271 111.479 2.792 RESID 14 (T): HA 4.196 4.196 4.176 0.020 RESID 14 (T): C 174.319 174.319 175.390 -1.071 RESID 14 (T): CA 65.631 65.631 63.801 1.830 RESID 14 (T): CB 72.638 72.638 69.213 3.425 RESID 14 (T): H 8.202 8.202 7.401 0.801 RESID 15 (I): N 125.881 125.881 120.988 4.893 RESID 15 (I): HA 4.139 4.139 3.915 0.224 RESID 15 (I): C 175.396 175.396 174.924 0.472 RESID 15 (I): CA 64.025 64.025 61.866 2.159 RESID 15 (I): CB 41.834 41.834 38.879 2.955 RESID 15 (I): H 8.149 8.149 7.601 0.548 RESID 16 (V): N 128.849 128.849 120.474 8.375 RESID 16 (V): HA 4.104 4.104 4.088 0.016 RESID 16 (V): C 175.476 175.476 175.376 0.100 RESID 16 (V): CA 65.134 65.134 63.299 1.835 RESID 16 (V): CB 35.473 35.473 31.967 3.506 RESID 16 (V): H 8.453 8.453 8.039 0.414 RESID 17 (L): N 128.264 128.264 128.311 -0.047 RESID 17 (L): HA 4.587 4.587 4.640 -0.053 RESID 17 (L): CA 55.193 55.193 50.667 4.526 RESID 17 (L): CB 45.309 45.309 45.091 0.218 RESID 17 (L): H 8.538 8.538 8.200 0.338 RESID 19 (P): HA 4.200 4.200 3.340 0.860 RESID 19 (P): C 176.905 176.905 176.472 0.433 RESID 19 (P): CA 66.913 66.913 63.887 3.026 RESID 19 (P): CB 35.066 35.066 31.198 3.868 RESID 20 (N): N 111.422 111.422 113.762 -2.340 RESID 20 (N): HA 3.984 3.984 4.465 -0.481 RESID 20 (N): C 172.258 172.258 176.149 -3.891 RESID 20 (N): CA 58.148 58.148 54.731 3.417 RESID 20 (N): CB 39.841 39.841 38.125 1.716 RESID 20 (N): H 8.543 8.543 8.374 0.169 RESID 21 (W): N 117.593 117.593 118.520 -0.927 RESID 21 (W): HA 5.082 5.082 4.959 0.123 RESID 21 (W): C 175.610 175.610 175.391 0.219 RESID 21 (W): CA 60.096 60.096 56.676 3.420 RESID 21 (W): CB 34.695 34.695 30.136 4.559 RESID 21 (W): H 7.400 7.400 7.185 0.215 RESID 22 (K): N 121.362 121.362 119.384 1.978 RESID 22 (K): HA 4.532 4.532 4.672 -0.140 RESID 22 (K): C 174.616 174.616 175.579 -0.963 RESID 22 (K): CA 57.332 57.332 53.700 3.632 RESID 22 (K): CB 40.444 40.444 36.538 3.906 RESID 22 (K): H 9.007 9.007 8.243 0.764 RESID 23 (T): N 108.761 108.761 112.268 -3.507 RESID 23 (T): HA 4.986 4.986 5.552 -0.566 RESID 23 (T): C 173.623 173.623 174.417 -0.794 RESID 23 (T): CA 62.791 62.791 60.303 2.488 RESID 23 (T): CB 74.679 74.679 69.986 4.693 RESID 23 (T): H 7.757 7.757 8.271 -0.514 RESID 24 (A): N 124.455 124.455 128.671 -4.216 RESID 24 (A): HA 4.332 4.332 4.930 -0.598 RESID 24 (A): C 173.702 173.702 174.777 -1.075 RESID 24 (A): CA 53.620 53.620 51.600 2.020 RESID 24 (A): CB 24.927 24.927 22.264 2.663 RESID 24 (A): H 8.352 8.352 8.498 -0.146 RESID 25 (R): N 115.144 115.144 119.218 -4.074 RESID 25 (R): HA 5.339 5.339 5.219 0.120 RESID 25 (R): C 176.810 176.810 174.800 2.010 RESID 25 (R): CA 56.600 56.600 54.361 2.239 RESID 25 (R): CB 36.731 36.731 33.202 3.530 RESID 25 (R): H 7.882 7.882 8.426 -0.544 RESID 26 (D): N 126.595 126.595 121.589 5.006 RESID 26 (D): HA 4.951 4.951 5.014 -0.063 RESID 26 (D): CA 55.811 55.811 52.781 3.030 RESID 26 (D): CB 43.672 43.672 41.247 2.425 RESID 26 (D): H 9.402 9.402 8.675 0.727 RESID 27 (P): HA 4.398 4.398 4.190 0.208 RESID 27 (P): C 177.645 177.645 176.980 0.665 RESID 27 (P): CA 68.772 68.772 64.944 3.828 RESID 27 (P): CB 35.111 35.111 31.742 3.369 RESID 28 (E): N 115.064 115.064 118.708 -3.644 RESID 28 (E): HA 4.434 4.434 4.446 -0.012 RESID 28 (E): C 176.259 176.259 176.718 -0.459 RESID 28 (E): CA 58.837 58.837 55.291 3.546 RESID 28 (E): CB 33.536 33.536 27.853 5.683 RESID 28 (E): H 7.970 7.970 8.412 -0.442 RESID 29 (G): N 107.797 107.797 107.527 0.270 RESID 29 (G): C 175.283 175.283 174.149 1.134 RESID 29 (G): CA 48.501 48.501 45.912 2.589 RESID 29 (G): H 8.445 8.445 7.649 0.796 RESID 30 (K): N 124.471 124.471 119.749 4.722 RESID 30 (K): C 176.712 176.712 174.320 2.392 RESID 30 (K): CA 60.736 60.736 54.846 5.891 RESID 30 (K): CB 35.661 35.661 33.497 2.164 RESID 30 (K): H 9.011 9.011 7.458 1.553 RESID 31 (I): N 125.370 125.370 122.792 2.578 RESID 31 (I): HA 4.790 4.790 3.959 0.831 RESID 31 (I): C 174.765 174.765 173.333 1.432 RESID 31 (I): CA 64.312 64.312 59.291 5.021 RESID 31 (I): CB 42.514 42.514 40.201 2.313 RESID 31 (I): H 8.425 8.425 7.467 0.958 RESID 32 (Y): N 121.507 121.507 124.017 -2.510 RESID 32 (Y): HA 4.910 4.910 4.337 0.573 RESID 32 (Y): C 170.944 170.944 174.035 -3.091 RESID 32 (Y): CA 58.548 58.548 55.837 2.711 RESID 32 (Y): CB 42.647 42.647 41.453 1.194 RESID 32 (Y): H 8.673 8.673 8.813 -0.140 RESID 33 (Y): N 116.433 116.433 115.807 0.626 RESID 33 (Y): HA 5.415 5.415 5.736 -0.321 RESID 33 (Y): C 175.515 175.515 174.955 0.560 RESID 33 (Y): CA 59.550 59.550 55.874 3.676 RESID 33 (Y): CB 45.035 45.035 41.199 3.836 RESID 33 (Y): H 8.700 8.700 8.236 0.464 RESID 34 (Y): N 117.980 117.980 116.336 1.644 RESID 34 (Y): HA 6.018 6.018 5.559 0.459 RESID 34 (Y): C 171.057 171.057 174.089 -3.032 RESID 34 (Y): CA 58.465 58.465 55.593 2.872 RESID 34 (Y): CB 46.750 46.750 41.004 5.746 RESID 34 (Y): H 9.324 9.324 8.984 0.340 RESID 35 (H): N 124.333 124.333 123.051 1.282 RESID 35 (H): HA 3.878 3.878 5.032 -1.154 RESID 35 (H): C 178.739 178.739 175.618 3.121 RESID 35 (H): CA 57.747 57.747 55.142 2.605 RESID 35 (H): CB 35.302 35.302 33.175 2.127 RESID 35 (H): H 7.704 7.704 9.056 -1.352 RESID 36 (V): N 123.002 123.002 125.309 -2.307 RESID 36 (V): HA 3.753 3.753 3.961 -0.208 RESID 36 (V): C 176.638 176.638 176.195 0.443 RESID 36 (V): CA 67.697 67.697 64.961 2.736 RESID 36 (V): CB 35.060 35.060 31.767 3.293 RESID 36 (V): H 8.559 8.559 8.418 0.141 RESID 37 (I): N 120.608 120.608 118.281 2.327 RESID 37 (I): HA 4.194 4.194 3.860 0.334 RESID 37 (I): C 178.269 178.269 177.461 0.808 RESID 37 (I): CA 65.546 65.546 63.977 1.569 RESID 37 (I): CB 41.259 41.259 38.135 3.124 RESID 37 (I): H 8.904 8.904 7.403 1.501 RESID 38 (T): N 112.000 112.000 111.143 0.857 RESID 38 (T): HA 4.014 4.014 4.305 -0.291 RESID 38 (T): C 176.608 176.608 174.953 1.655 RESID 38 (T): CA 66.181 66.181 62.647 3.534 RESID 38 (T): CB 72.340 72.340 70.095 2.245 RESID 38 (T): H 8.942 8.942 7.587 1.355 RESID 39 (R): N 113.683 113.683 117.965 -4.282 RESID 39 (R): HA 4.019 4.019 4.135 -0.116 RESID 39 (R): C 174.659 174.659 174.803 -0.144 RESID 39 (R): CA 59.924 59.924 57.235 2.689 RESID 39 (R): CB 28.994 28.994 27.012 1.982 RESID 39 (R): H 8.111 8.111 7.933 0.178 RESID 40 (Q): N 118.822 118.822 117.391 1.431 RESID 40 (Q): HA 4.335 4.335 4.687 -0.352 RESID 40 (Q): C 174.969 174.969 174.289 0.680 RESID 40 (Q): CA 59.216 59.216 54.331 4.885 RESID 40 (Q): CB 32.661 32.661 33.039 -0.378 RESID 40 (Q): H 7.740 7.740 7.695 0.045 RESID 41 (T): N 110.403 110.403 115.503 -5.100 RESID 41 (T): HA 5.868 5.868 5.432 0.436 RESID 41 (T): C 174.918 174.918 172.992 1.926 RESID 41 (T): CA 62.191 62.191 61.082 1.109 RESID 41 (T): CB 76.145 76.145 70.441 5.704 RESID 41 (T): H 8.192 8.192 8.494 -0.302 RESID 42 (Q): N 113.850 113.850 126.206 -12.356 RESID 42 (Q): HA 4.785 4.785 4.923 -0.138 RESID 42 (Q): C 174.918 174.918 174.660 0.258 RESID 42 (Q): CA 58.285 58.285 54.882 3.403 RESID 42 (Q): CB 35.073 35.073 30.718 4.355 RESID 42 (Q): H 9.120 9.120 8.908 0.212 RESID 43 (W): N 120.166 120.166 126.606 -6.440 RESID 43 (W): HA 5.119 5.119 4.647 0.472 RESID 43 (W): C 176.115 176.115 175.731 0.384 RESID 43 (W): CA 62.184 62.184 58.284 3.900 RESID 43 (W): CB 34.495 34.495 29.987 4.508 RESID 43 (W): H 9.019 9.019 8.920 0.099 RESID 44 (D): N 115.913 115.913 118.761 -2.848 RESID 44 (D): HA 5.113 5.113 4.637 0.476 RESID 44 (D): CA 54.787 54.787 54.273 0.514 RESID 44 (D): CB 43.540 43.540 39.896 3.644 RESID 44 (D): H 7.976 7.976 8.049 -0.073 RESID 46 (P): HA 3.808 3.808 4.395 -0.587 RESID 46 (P): C 175.510 175.510 175.770 -0.260 RESID 46 (P): CA 64.219 64.219 63.209 1.010 RESID 46 (P): CB 33.572 33.572 32.596 0.976 RESID 47 (T): N 112.072 112.072 113.474 -1.402 RESID 47 (T): HA 4.234 4.234 4.419 -0.185 RESID 47 (T): C 174.205 174.205 174.161 0.044 RESID 47 (T): CA 63.797 63.797 58.759 5.038 RESID 47 (T): CB 73.250 73.250 69.929 3.321 RESID 47 (T): H 7.690 7.690 8.102 -0.412 RESID 48 (W): N 123.257 123.257 122.760 0.497 RESID 48 (W): HA 4.404 4.404 4.574 -0.170 RESID 48 (W): C 175.934 175.934 175.728 0.206 RESID 48 (W): CA 60.797 60.797 60.113 0.684 RESID 48 (W): CB 32.345 32.345 30.299 2.046 RESID 48 (W): H 8.480 8.480 8.268 0.212 RESID 49 (E): N 122.782 122.782 118.517 4.265 RESID 49 (E): HA 4.273 4.273 4.199 0.074 RESID 49 (E): C 175.847 175.847 175.261 0.586 RESID 49 (E): CA 59.213 59.213 55.507 3.706 RESID 49 (E): CB 33.752 33.752 32.550 1.202 RESID 49 (E): H 8.296 8.296 8.059 0.237 RESID 50 (S): N 118.313 118.313 118.210 0.103 RESID 50 (S): HA 4.613 4.613 4.765 -0.152 RESID 50 (S): CA 47.633 47.633 55.136 -7.503 RESID 50 (S): CB 66.397 66.397 63.661 2.736 RESID 50 (S): H 8.344 8.344 8.192 0.152 RESID 51 (P): HA 4.400 4.400 4.522 -0.122 RESID 51 (P): C 177.481 177.481 178.030 -0.549 RESID 51 (P): CA 66.571 66.571 62.474 4.097 RESID 51 (P): CB 35.162 35.162 32.664 2.498 RESID 52 (G): N 109.070 109.070 107.383 1.687 RESID 52 (G): C 173.969 173.969 175.357 -1.388 RESID 52 (G): CA 48.147 48.147 46.196 1.951 RESID 52 (G): H 8.345 8.345 8.620 -0.275 RESID 53 (D): N 120.558 120.558 117.809 2.749 RESID 53 (D): HA 4.589 4.589 4.349 0.240 RESID 53 (D): C 176.133 176.133 176.363 -0.230 RESID 53 (D): CA 57.417 57.417 56.537 0.880 RESID 53 (D): CB 44.256 44.256 40.655 3.601 RESID 53 (D): H 8.216 8.216 7.759 0.457 RESID 54 (D): N 120.383 120.383 118.273 2.110 RESID 54 (D): HA 4.552 4.552 4.534 0.018 RESID 54 (D): C 175.904 175.904 176.788 -0.884 RESID 54 (D): CA 57.311 57.311 54.961 2.350 RESID 54 (D): CB 44.107 44.107 42.299 1.808 RESID 54 (D): H 8.338 8.338 7.770 0.568 RESID 55 (A): N 124.730 124.730 121.813 2.917 RESID 55 (A): HA 4.383 4.383 4.473 -0.090 RESID 55 (A): C 176.939 176.939 176.511 0.428 RESID 55 (A): CA 55.436 55.436 52.432 3.004 RESID 55 (A): CB 22.413 22.413 20.412 2.001 RESID 55 (A): H 8.153 8.153 7.735 0.418 N HA C CA CB H RESID 3 (D): 2.894 0.037 -0.323 1.521 3.340 0.195 RESID 4 (L): 2.844 -0.131 ----- 3.434 ----- 0.592 RESID 7 (P): ----- -0.217 -1.058 2.629 2.441 ----- RESID 8 (S): 0.810 -0.756 ----- 5.193 1.488 0.057 RESID 11 (A): ----- 0.115 -0.730 1.166 3.403 ----- RESID 12 (A): 4.471 0.070 -1.627 2.483 3.949 0.037 RESID 13 (A): 1.789 0.359 -1.155 0.465 4.410 0.703 RESID 14 (T): 2.792 0.020 -1.071 1.830 3.425 0.801 RESID 15 (I): 4.893 0.224 0.472 2.159 2.955 0.548 RESID 16 (V): 8.375 0.016 0.100 1.835 3.506 0.414 RESID 17 (L): -0.047 -0.053 ----- 4.526 0.218 0.338 RESID 19 (P): ----- 0.860 0.433 3.026 3.868 ----- RESID 20 (N): -2.340 -0.481 -3.891 3.417 1.716 0.169 RESID 21 (W): -0.927 0.123 0.219 3.420 4.559 0.215 RESID 22 (K): 1.978 -0.140 -0.963 3.632 3.906 0.764 RESID 23 (T): -3.507 -0.566 -0.794 2.488 4.693 -0.514 RESID 24 (A): -4.216 -0.598 -1.075 2.020 2.663 -0.146 RESID 25 (R): -4.074 0.120 2.010 2.239 3.530 -0.544 RESID 26 (D): 5.006 -0.063 ----- 3.030 2.425 0.727 RESID 27 (P): ----- 0.208 0.665 3.828 3.369 ----- RESID 28 (E): -3.644 -0.012 -0.459 3.546 5.683 -0.442 RESID 29 (G): 0.270 ----- 1.134 2.589 ----- 0.796 RESID 30 (K): 4.722 ----- 2.392 5.891 2.164 1.553 RESID 31 (I): 2.578 0.831 1.432 5.021 2.313 0.958 RESID 32 (Y): -2.510 0.573 -3.091 2.711 1.194 -0.140 RESID 33 (Y): 0.626 -0.321 0.560 3.676 3.836 0.464 RESID 34 (Y): 1.644 0.459 -3.032 2.872 5.746 0.340 RESID 35 (H): 1.282 -1.154 3.121 2.605 2.127 -1.352 RESID 36 (V): -2.307 -0.208 0.443 2.736 3.293 0.141 RESID 37 (I): 2.327 0.334 0.808 1.569 3.124 1.501 RESID 38 (T): 0.857 -0.291 1.655 3.534 2.245 1.355 RESID 39 (R): -4.282 -0.116 -0.144 2.689 1.982 0.178 RESID 40 (Q): 1.431 -0.352 0.680 4.885 -0.378 0.045 RESID 41 (T): -5.100 0.436 1.926 1.109 5.704 -0.302 RESID 42 (Q): -12.356 -0.138 0.258 3.403 4.355 0.212 RESID 43 (W): -6.440 0.472 0.384 3.900 4.508 0.099 RESID 44 (D): -2.848 0.476 ----- 0.514 3.644 -0.073 RESID 46 (P): ----- -0.587 -0.260 1.010 0.976 ----- RESID 47 (T): -1.402 -0.185 0.044 5.038 3.321 -0.412 RESID 48 (W): 0.497 -0.170 0.206 0.684 2.046 0.212 RESID 49 (E): 4.265 0.074 0.586 3.706 1.202 0.237 RESID 50 (S): 0.103 -0.152 ----- -7.503 2.736 0.152 RESID 51 (P): ----- -0.122 -0.549 4.097 2.498 ----- RESID 52 (G): 1.687 ----- -1.388 1.951 ----- -0.275 RESID 53 (D): 2.749 0.240 -0.230 0.880 3.601 0.457 RESID 54 (D): 2.110 0.018 -0.884 2.350 1.808 0.568 RESID 55 (A): 2.917 -0.090 0.428 3.004 2.001 0.418 DATA CS_STAT_INFO N RMS: 3.723 ppm Count: 42 Average Difference: -0.257 +/- 3.759 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 48 Average Difference: -0.018 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 1.377 ppm Count: 42 Average Difference: 0.054 +/- 1.393 ppm DATA CS_STAT_INFO CA RMS: 3.243 ppm Count: 48 Average Difference: -2.593 +/- 1.969 ppm DATA CS_STAT_INFO CB RMS: 3.279 ppm Count: 45 Average Difference: -2.995 +/- 1.352 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 42 Average Difference: -0.245 +/- 0.576 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.407 117.407 117.916 -0.509 RESID 2 (S): HA 4.489 4.489 4.363 0.126 RESID 2 (S): C 176.003 176.003 175.187 0.816 RESID 2 (S): CA 61.265 61.265 60.624 0.640 RESID 2 (S): CB 66.930 66.930 63.967 2.963 RESID 2 (S): H 8.038 8.038 8.979 -0.941 RESID 3 (D): N 122.561 122.561 120.356 2.205 RESID 3 (D): HA 4.589 4.589 4.729 -0.140 RESID 3 (D): C 175.831 175.831 175.951 -0.120 RESID 3 (D): CA 57.207 57.207 54.872 2.335 RESID 3 (D): CB 44.183 44.183 41.968 2.215 RESID 3 (D): H 8.506 8.506 8.650 -0.144 RESID 4 (L): N 123.656 123.656 120.697 2.959 RESID 4 (L): HA 4.548 4.548 4.805 -0.257 RESID 4 (L): CA 56.089 56.089 51.961 4.128 RESID 4 (L): H 8.187 8.187 7.751 0.436 RESID 7 (P): HA 4.361 4.361 4.594 -0.233 RESID 7 (P): C 175.043 175.043 175.756 -0.713 RESID 7 (P): CA 64.870 64.870 62.407 2.463 RESID 7 (P): CB 35.143 35.143 32.566 2.577 RESID 8 (S): N 116.762 116.762 117.904 -1.142 RESID 8 (S): HA 3.925 3.925 4.579 -0.654 RESID 8 (S): CA 60.475 60.475 56.057 4.418 RESID 8 (S): CB 65.096 65.096 62.827 2.269 RESID 8 (S): H 8.302 8.302 8.143 0.159 RESID 11 (A): HA 4.218 4.218 4.073 0.145 RESID 11 (A): C 178.565 178.565 179.337 -0.772 RESID 11 (A): CA 55.637 55.637 54.528 1.109 RESID 11 (A): CB 21.863 21.863 18.428 3.435 RESID 12 (A): N 125.155 125.155 120.815 4.340 RESID 12 (A): HA 4.247 4.247 4.142 0.105 RESID 12 (A): C 177.718 177.718 179.474 -1.756 RESID 12 (A): CA 56.529 56.529 54.208 2.321 RESID 12 (A): CB 22.033 22.033 18.042 3.991 RESID 12 (A): H 8.596 8.596 8.604 -0.008 RESID 13 (A): N 122.474 122.474 119.818 2.656 RESID 13 (A): HA 4.387 4.387 4.111 0.276 RESID 13 (A): C 177.521 177.521 178.686 -1.165 RESID 13 (A): CA 55.079 55.079 54.287 0.792 RESID 13 (A): CB 22.732 22.732 18.472 4.260 RESID 13 (A): H 8.117 8.117 7.458 0.659 RESID 14 (T): N 114.271 114.271 112.263 2.008 RESID 14 (T): HA 4.196 4.196 4.142 0.054 RESID 14 (T): C 174.319 174.319 175.602 -1.283 RESID 14 (T): CA 65.631 65.631 64.024 1.607 RESID 14 (T): CB 72.638 72.638 69.452 3.186 RESID 14 (T): H 8.202 8.202 7.579 0.623 RESID 15 (I): N 125.881 125.881 120.384 5.497 RESID 15 (I): HA 4.139 4.139 3.911 0.228 RESID 15 (I): C 175.396 175.396 175.445 -0.049 RESID 15 (I): CA 64.025 64.025 61.299 2.726 RESID 15 (I): CB 41.834 41.834 39.050 2.784 RESID 15 (I): H 8.149 8.149 7.399 0.750 RESID 16 (V): N 128.849 128.849 120.512 8.337 RESID 16 (V): HA 4.104 4.104 3.981 0.123 RESID 16 (V): C 175.476 175.476 175.057 0.419 RESID 16 (V): CA 65.134 65.134 62.087 3.047 RESID 16 (V): CB 35.473 35.473 32.445 3.028 RESID 16 (V): H 8.453 8.453 8.062 0.391 RESID 17 (L): N 128.264 128.264 127.932 0.332 RESID 17 (L): HA 4.587 4.587 4.693 -0.106 RESID 17 (L): CA 55.193 55.193 51.579 3.614 RESID 17 (L): CB 45.309 45.309 43.924 1.385 RESID 17 (L): H 8.538 8.538 8.398 0.140 RESID 19 (P): HA 4.200 4.200 3.709 0.491 RESID 19 (P): C 176.905 176.905 176.566 0.339 RESID 19 (P): CA 66.913 66.913 64.357 2.556 RESID 19 (P): CB 35.066 35.066 31.723 3.344 RESID 20 (N): N 111.422 111.422 114.200 -2.778 RESID 20 (N): HA 3.984 3.984 4.365 -0.381 RESID 20 (N): C 172.258 172.258 175.617 -3.359 RESID 20 (N): CA 58.148 58.148 54.242 3.906 RESID 20 (N): CB 39.841 39.841 37.756 2.085 RESID 20 (N): H 8.543 8.543 8.453 0.090 RESID 21 (W): N 117.593 117.593 118.794 -1.201 RESID 21 (W): HA 5.082 5.082 4.820 0.262 RESID 21 (W): C 175.610 175.610 175.759 -0.149 RESID 21 (W): CA 60.096 60.096 56.376 3.720 RESID 21 (W): CB 34.695 34.695 30.151 4.543 RESID 21 (W): H 7.400 7.400 7.166 0.234 RESID 22 (K): N 121.362 121.362 119.278 2.084 RESID 22 (K): HA 4.532 4.532 4.669 -0.137 RESID 22 (K): C 174.616 174.616 175.457 -0.841 RESID 22 (K): CA 57.332 57.332 53.202 4.130 RESID 22 (K): CB 40.444 40.444 36.684 3.760 RESID 22 (K): H 9.007 9.007 8.516 0.491 RESID 23 (T): N 108.761 108.761 111.451 -2.690 RESID 23 (T): HA 4.986 4.986 4.928 0.058 RESID 23 (T): C 173.623 173.623 173.598 0.025 RESID 23 (T): CA 62.791 62.791 60.108 2.683 RESID 23 (T): CB 74.679 74.679 70.770 3.909 RESID 23 (T): H 7.757 7.757 8.362 -0.605 RESID 24 (A): N 124.455 124.455 126.588 -2.133 RESID 24 (A): HA 4.332 4.332 4.724 -0.392 RESID 24 (A): C 173.702 173.702 174.004 -0.302 RESID 24 (A): CA 53.620 53.620 51.900 1.720 RESID 24 (A): CB 24.927 24.927 21.617 3.310 RESID 24 (A): H 8.352 8.352 7.779 0.573 RESID 25 (R): N 115.144 115.144 118.952 -3.808 RESID 25 (R): HA 5.339 5.339 4.851 0.488 RESID 25 (R): C 176.810 176.810 175.508 1.302 RESID 25 (R): CA 56.600 56.600 54.278 2.322 RESID 25 (R): CB 36.731 36.731 34.072 2.659 RESID 25 (R): H 7.882 7.882 8.250 -0.368 RESID 26 (D): N 126.595 126.595 122.373 4.222 RESID 26 (D): HA 4.951 4.951 5.120 -0.169 RESID 26 (D): CA 55.811 55.811 52.456 3.355 RESID 26 (D): CB 43.672 43.672 41.184 2.488 RESID 26 (D): H 9.402 9.402 8.585 0.817 RESID 27 (P): HA 4.398 4.398 4.211 0.187 RESID 27 (P): C 177.645 177.645 177.689 -0.044 RESID 27 (P): CA 68.772 68.772 65.129 3.643 RESID 27 (P): CB 35.111 35.111 31.816 3.295 RESID 28 (E): N 115.064 115.064 118.939 -3.875 RESID 28 (E): HA 4.434 4.434 4.408 0.026 RESID 28 (E): C 176.259 176.259 176.341 -0.082 RESID 28 (E): CA 58.837 58.837 55.549 3.288 RESID 28 (E): CB 33.536 33.536 27.512 6.024 RESID 28 (E): H 7.970 7.970 8.506 -0.536 RESID 29 (G): N 107.797 107.797 107.798 -0.001 RESID 29 (G): C 175.283 175.283 174.272 1.011 RESID 29 (G): CA 48.501 48.501 45.908 2.592 RESID 29 (G): H 8.445 8.445 7.861 0.584 RESID 30 (K): N 124.471 124.471 119.424 5.047 RESID 30 (K): C 176.712 176.712 175.111 1.601 RESID 30 (K): CA 60.736 60.736 56.147 4.589 RESID 30 (K): CB 35.661 35.661 33.256 2.405 RESID 30 (K): H 9.011 9.011 7.334 1.677 RESID 31 (I): N 125.370 125.370 123.872 1.498 RESID 31 (I): HA 4.790 4.790 4.301 0.489 RESID 31 (I): C 174.765 174.765 174.317 0.448 RESID 31 (I): CA 64.312 64.312 59.194 5.118 RESID 31 (I): CB 42.514 42.514 40.966 1.548 RESID 31 (I): H 8.425 8.425 8.441 -0.016 RESID 32 (Y): N 121.507 121.507 122.653 -1.146 RESID 32 (Y): HA 4.910 4.910 4.973 -0.063 RESID 32 (Y): C 170.944 170.944 172.554 -1.610 RESID 32 (Y): CA 58.548 58.548 55.575 2.973 RESID 32 (Y): CB 42.647 42.647 39.990 2.657 RESID 32 (Y): H 8.673 8.673 8.001 0.672 RESID 33 (Y): N 116.433 116.433 117.454 -1.021 RESID 33 (Y): HA 5.415 5.415 5.338 0.077 RESID 33 (Y): C 175.515 175.515 174.883 0.632 RESID 33 (Y): CA 59.550 59.550 56.594 2.955 RESID 33 (Y): CB 45.035 45.035 42.474 2.561 RESID 33 (Y): H 8.700 8.700 8.423 0.277 RESID 34 (Y): N 117.980 117.980 117.076 0.904 RESID 34 (Y): HA 6.018 6.018 5.742 0.276 RESID 34 (Y): C 171.057 171.057 174.048 -2.991 RESID 34 (Y): CA 58.465 58.465 55.717 2.748 RESID 34 (Y): CB 46.750 46.750 41.285 5.465 RESID 34 (Y): H 9.324 9.324 8.866 0.458 RESID 35 (H): N 124.333 124.333 123.206 1.127 RESID 35 (H): HA 3.878 3.878 5.121 -1.243 RESID 35 (H): C 178.739 178.739 175.315 3.424 RESID 35 (H): CA 57.747 57.747 55.105 2.642 RESID 35 (H): CB 35.302 35.302 33.631 1.671 RESID 35 (H): H 7.704 7.704 9.300 -1.596 RESID 36 (V): N 123.002 123.002 125.370 -2.368 RESID 36 (V): HA 3.753 3.753 3.932 -0.179 RESID 36 (V): C 176.638 176.638 176.191 0.447 RESID 36 (V): CA 67.697 67.697 64.760 2.937 RESID 36 (V): CB 35.060 35.060 31.774 3.286 RESID 36 (V): H 8.559 8.559 8.340 0.219 RESID 37 (I): N 120.608 120.608 117.063 3.545 RESID 37 (I): HA 4.194 4.194 3.985 0.209 RESID 37 (I): C 178.269 178.269 177.373 0.896 RESID 37 (I): CA 65.546 65.546 63.639 1.907 RESID 37 (I): CB 41.259 41.259 38.073 3.186 RESID 37 (I): H 8.904 8.904 7.509 1.395 RESID 38 (T): N 112.000 112.000 111.466 0.534 RESID 38 (T): HA 4.014 4.014 4.307 -0.293 RESID 38 (T): C 176.608 176.608 175.240 1.368 RESID 38 (T): CA 66.181 66.181 62.919 3.262 RESID 38 (T): CB 72.340 72.340 69.651 2.689 RESID 38 (T): H 8.942 8.942 7.963 0.979 RESID 39 (R): N 113.683 113.683 119.312 -5.629 RESID 39 (R): HA 4.019 4.019 4.132 -0.113 RESID 39 (R): C 174.659 174.659 174.795 -0.136 RESID 39 (R): CA 59.924 59.924 57.309 2.615 RESID 39 (R): CB 28.994 28.994 28.062 0.932 RESID 39 (R): H 8.111 8.111 7.988 0.123 RESID 40 (Q): N 118.822 118.822 116.666 2.156 RESID 40 (Q): HA 4.335 4.335 4.714 -0.379 RESID 40 (Q): C 174.969 174.969 174.145 0.824 RESID 40 (Q): CA 59.216 59.216 54.075 5.141 RESID 40 (Q): CB 32.661 32.661 33.370 -0.709 RESID 40 (Q): H 7.740 7.740 7.806 -0.066 RESID 41 (T): N 110.403 110.403 114.211 -3.808 RESID 41 (T): HA 5.868 5.868 5.281 0.587 RESID 41 (T): C 174.918 174.918 173.226 1.692 RESID 41 (T): CA 62.191 62.191 61.145 1.046 RESID 41 (T): CB 76.145 76.145 70.400 5.745 RESID 41 (T): H 8.192 8.192 8.516 -0.324 RESID 42 (Q): N 113.850 113.850 125.943 -12.093 RESID 42 (Q): HA 4.785 4.785 4.861 -0.076 RESID 42 (Q): C 174.918 174.918 174.529 0.389 RESID 42 (Q): CA 58.285 58.285 54.742 3.543 RESID 42 (Q): CB 35.073 35.073 30.386 4.687 RESID 42 (Q): H 9.120 9.120 8.514 0.606 RESID 43 (W): N 120.166 120.166 127.419 -7.253 RESID 43 (W): HA 5.119 5.119 4.766 0.353 RESID 43 (W): C 176.115 176.115 175.892 0.223 RESID 43 (W): CA 62.184 62.184 59.956 2.228 RESID 43 (W): CB 34.495 34.495 30.442 4.053 RESID 43 (W): H 9.019 9.019 8.876 0.143 RESID 44 (D): N 115.913 115.913 118.147 -2.234 RESID 44 (D): HA 5.113 5.113 4.555 0.558 RESID 44 (D): CA 54.787 54.787 53.843 0.944 RESID 44 (D): CB 43.540 43.540 39.961 3.579 RESID 44 (D): H 7.976 7.976 8.412 -0.436 RESID 46 (P): HA 3.808 3.808 4.228 -0.420 RESID 46 (P): C 175.510 175.510 176.425 -0.915 RESID 46 (P): CA 64.219 64.219 63.247 0.972 RESID 46 (P): CB 33.572 33.572 32.242 1.329 RESID 47 (T): N 112.072 112.072 114.371 -2.299 RESID 47 (T): HA 4.234 4.234 3.520 0.714 RESID 47 (T): C 174.205 174.205 175.484 -1.279 RESID 47 (T): CA 63.797 63.797 59.975 3.822 RESID 47 (T): CB 73.250 73.250 69.315 3.935 RESID 47 (T): H 7.690 7.690 7.839 -0.149 RESID 48 (W): N 123.257 123.257 117.564 5.693 RESID 48 (W): HA 4.404 4.404 4.223 0.181 RESID 48 (W): C 175.934 175.934 176.216 -0.282 RESID 48 (W): CA 60.797 60.797 58.444 2.353 RESID 48 (W): CB 32.345 32.345 29.069 3.276 RESID 48 (W): H 8.480 8.480 7.179 1.301 RESID 49 (E): N 122.782 122.782 117.412 5.370 RESID 49 (E): HA 4.273 4.273 4.543 -0.270 RESID 49 (E): C 175.847 175.847 175.165 0.682 RESID 49 (E): CA 59.213 59.213 55.900 3.313 RESID 49 (E): CB 33.752 33.752 30.983 2.768 RESID 49 (E): H 8.296 8.296 8.000 0.296 RESID 50 (S): N 118.313 118.313 119.993 -1.680 RESID 50 (S): HA 4.613 4.613 4.701 -0.088 RESID 50 (S): CA 47.633 47.633 54.333 -6.700 RESID 50 (S): CB 66.397 66.397 64.155 2.242 RESID 50 (S): H 8.344 8.344 8.355 -0.011 RESID 51 (P): HA 4.400 4.400 4.455 -0.055 RESID 51 (P): C 177.481 177.481 178.152 -0.671 RESID 51 (P): CA 66.571 66.571 62.516 4.055 RESID 51 (P): CB 35.162 35.162 32.715 2.447 RESID 52 (G): N 109.070 109.070 108.028 1.042 RESID 52 (G): C 173.969 173.969 176.338 -2.369 RESID 52 (G): CA 48.147 48.147 47.020 1.127 RESID 52 (G): H 8.345 8.345 8.646 -0.301 RESID 53 (D): N 120.558 120.558 119.997 0.561 RESID 53 (D): HA 4.589 4.589 4.482 0.107 RESID 53 (D): C 176.133 176.133 177.047 -0.914 RESID 53 (D): CA 57.417 57.417 56.560 0.857 RESID 53 (D): CB 44.256 44.256 40.690 3.567 RESID 53 (D): H 8.216 8.216 8.562 -0.346 RESID 54 (D): N 120.383 120.383 119.178 1.205 RESID 54 (D): HA 4.552 4.552 4.589 -0.037 RESID 54 (D): C 175.904 175.904 177.322 -1.418 RESID 54 (D): CA 57.311 57.311 54.559 2.752 RESID 54 (D): CB 44.107 44.107 41.535 2.572 RESID 54 (D): H 8.338 8.338 7.508 0.830 RESID 55 (A): N 124.730 124.730 121.467 3.263 RESID 55 (A): HA 4.383 4.383 4.258 0.125 RESID 55 (A): C 176.939 176.939 177.171 -0.232 RESID 55 (A): CA 55.436 55.436 53.323 2.113 RESID 55 (A): CB 22.413 22.413 19.482 2.931 RESID 55 (A): H 8.153 8.153 8.199 -0.046 N HA C CA CB H RESID 3 (D): 2.205 -0.140 -0.120 2.335 2.215 -0.144 RESID 4 (L): 2.959 -0.257 ----- 4.128 ----- 0.436 RESID 7 (P): ----- -0.233 -0.713 2.463 2.577 ----- RESID 8 (S): -1.142 -0.654 ----- 4.418 2.269 0.159 RESID 11 (A): ----- 0.145 -0.772 1.109 3.435 ----- RESID 12 (A): 4.340 0.105 -1.756 2.321 3.991 -0.008 RESID 13 (A): 2.656 0.276 -1.165 0.792 4.260 0.659 RESID 14 (T): 2.008 0.054 -1.283 1.607 3.186 0.623 RESID 15 (I): 5.497 0.228 -0.049 2.726 2.784 0.750 RESID 16 (V): 8.337 0.123 0.419 3.047 3.028 0.391 RESID 17 (L): 0.332 -0.106 ----- 3.614 1.385 0.140 RESID 19 (P): ----- 0.491 0.339 2.556 3.344 ----- RESID 20 (N): -2.778 -0.381 -3.359 3.906 2.085 0.090 RESID 21 (W): -1.201 0.262 -0.149 3.720 4.543 0.234 RESID 22 (K): 2.084 -0.137 -0.841 4.130 3.760 0.491 RESID 23 (T): -2.690 0.058 0.025 2.683 3.909 -0.605 RESID 24 (A): -2.133 -0.392 -0.302 1.720 3.310 0.573 RESID 25 (R): -3.808 0.488 1.302 2.322 2.659 -0.368 RESID 26 (D): 4.222 -0.169 ----- 3.355 2.488 0.817 RESID 27 (P): ----- 0.187 -0.044 3.643 3.295 ----- RESID 28 (E): -3.875 0.026 -0.082 3.288 6.024 -0.536 RESID 29 (G): -0.001 ----- 1.011 2.592 ----- 0.584 RESID 30 (K): 5.047 ----- 1.601 4.589 2.405 1.677 RESID 31 (I): 1.498 0.489 0.448 5.118 1.548 -0.016 RESID 32 (Y): -1.146 -0.063 -1.610 2.973 2.657 0.672 RESID 33 (Y): -1.021 0.077 0.632 2.955 2.561 0.277 RESID 34 (Y): 0.904 0.276 -2.991 2.748 5.465 0.458 RESID 35 (H): 1.127 -1.243 3.424 2.642 1.671 -1.596 RESID 36 (V): -2.368 -0.179 0.447 2.937 3.286 0.219 RESID 37 (I): 3.545 0.209 0.896 1.907 3.186 1.395 RESID 38 (T): 0.534 -0.293 1.368 3.262 2.689 0.979 RESID 39 (R): -5.629 -0.113 -0.136 2.615 0.932 0.123 RESID 40 (Q): 2.156 -0.379 0.824 5.141 -0.709 -0.066 RESID 41 (T): -3.808 0.587 1.692 1.046 5.745 -0.324 RESID 42 (Q): -12.093 -0.076 0.389 3.543 4.687 0.606 RESID 43 (W): -7.253 0.353 0.223 2.228 4.053 0.143 RESID 44 (D): -2.234 0.558 ----- 0.944 3.579 -0.436 RESID 46 (P): ----- -0.420 -0.915 0.972 1.329 ----- RESID 47 (T): -2.299 0.714 -1.279 3.822 3.935 -0.149 RESID 48 (W): 5.693 0.181 -0.282 2.353 3.276 1.301 RESID 49 (E): 5.370 -0.270 0.682 3.313 2.768 0.296 RESID 50 (S): -1.680 -0.088 ----- -6.700 2.242 -0.011 RESID 51 (P): ----- -0.055 -0.671 4.055 2.447 ----- RESID 52 (G): 1.042 ----- -2.369 1.127 ----- -0.301 RESID 53 (D): 0.561 0.107 -0.914 0.857 3.567 -0.346 RESID 54 (D): 1.205 -0.037 -1.418 2.752 2.572 0.830 RESID 55 (A): 3.263 0.125 -0.232 2.113 2.931 -0.046 DATA CS_STAT_INFO N RMS: 3.798 ppm Count: 42 Average Difference: -0.212 +/- 3.838 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 48 Average Difference: -0.045 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.273 ppm Count: 42 Average Difference: 0.165 +/- 1.277 ppm DATA CS_STAT_INFO CA RMS: 3.099 ppm Count: 48 Average Difference: -2.551 +/- 1.778 ppm DATA CS_STAT_INFO CB RMS: 3.266 ppm Count: 45 Average Difference: -3.030 +/- 1.235 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 42 Average Difference: -0.215 +/- 0.617 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.407 117.407 115.534 1.873 RESID 2 (S): HA 4.489 4.489 4.208 0.281 RESID 2 (S): C 176.003 176.003 174.840 1.163 RESID 2 (S): CA 61.265 61.265 60.735 0.530 RESID 2 (S): CB 66.930 66.930 63.349 3.581 RESID 2 (S): H 8.038 8.038 8.695 -0.657 RESID 3 (D): N 122.561 122.561 119.416 3.145 RESID 3 (D): HA 4.589 4.589 4.688 -0.099 RESID 3 (D): C 175.831 175.831 175.807 0.024 RESID 3 (D): CA 57.207 57.207 54.707 2.500 RESID 3 (D): CB 44.183 44.183 41.456 2.727 RESID 3 (D): H 8.506 8.506 8.255 0.251 RESID 4 (L): N 123.656 123.656 120.566 3.090 RESID 4 (L): HA 4.548 4.548 4.664 -0.116 RESID 4 (L): CA 56.089 56.089 52.252 3.837 RESID 4 (L): H 8.187 8.187 7.486 0.701 RESID 7 (P): HA 4.361 4.361 4.565 -0.204 RESID 7 (P): C 175.043 175.043 176.600 -1.557 RESID 7 (P): CA 64.870 64.870 62.306 2.564 RESID 7 (P): CB 35.143 35.143 32.524 2.619 RESID 8 (S): N 116.762 116.762 116.749 0.013 RESID 8 (S): HA 3.925 3.925 4.557 -0.632 RESID 8 (S): CA 60.475 60.475 56.130 4.345 RESID 8 (S): CB 65.096 65.096 62.637 2.459 RESID 8 (S): H 8.302 8.302 8.302 0.000 RESID 11 (A): HA 4.218 4.218 4.252 -0.034 RESID 11 (A): C 178.565 178.565 179.694 -1.129 RESID 11 (A): CA 55.637 55.637 53.730 1.907 RESID 11 (A): CB 21.863 21.863 18.722 3.141 RESID 12 (A): N 125.155 125.155 121.294 3.861 RESID 12 (A): HA 4.247 4.247 4.094 0.153 RESID 12 (A): C 177.718 177.718 179.173 -1.455 RESID 12 (A): CA 56.529 56.529 53.773 2.756 RESID 12 (A): CB 22.033 22.033 18.293 3.740 RESID 12 (A): H 8.596 8.596 8.298 0.298 RESID 13 (A): N 122.474 122.474 119.796 2.678 RESID 13 (A): HA 4.387 4.387 4.031 0.356 RESID 13 (A): C 177.521 177.521 178.635 -1.114 RESID 13 (A): CA 55.079 55.079 54.553 0.526 RESID 13 (A): CB 22.732 22.732 18.540 4.192 RESID 13 (A): H 8.117 8.117 7.926 0.191 RESID 14 (T): N 114.271 114.271 110.804 3.467 RESID 14 (T): HA 4.196 4.196 4.182 0.014 RESID 14 (T): C 174.319 174.319 175.389 -1.070 RESID 14 (T): CA 65.631 65.631 63.682 1.949 RESID 14 (T): CB 72.638 72.638 69.412 3.226 RESID 14 (T): H 8.202 8.202 7.537 0.665 RESID 15 (I): N 125.881 125.881 122.189 3.692 RESID 15 (I): HA 4.139 4.139 3.945 0.194 RESID 15 (I): C 175.396 175.396 175.120 0.276 RESID 15 (I): CA 64.025 64.025 61.101 2.924 RESID 15 (I): CB 41.834 41.834 38.906 2.928 RESID 15 (I): H 8.149 8.149 7.662 0.487 RESID 16 (V): N 128.849 128.849 120.911 7.938 RESID 16 (V): HA 4.104 4.104 3.959 0.145 RESID 16 (V): C 175.476 175.476 175.069 0.407 RESID 16 (V): CA 65.134 65.134 63.226 1.908 RESID 16 (V): CB 35.473 35.473 32.123 3.350 RESID 16 (V): H 8.453 8.453 8.151 0.302 RESID 17 (L): N 128.264 128.264 126.404 1.860 RESID 17 (L): HA 4.587 4.587 4.750 -0.163 RESID 17 (L): CA 55.193 55.193 51.267 3.926 RESID 17 (L): CB 45.309 45.309 44.433 0.876 RESID 17 (L): H 8.538 8.538 8.083 0.455 RESID 19 (P): HA 4.200 4.200 5.111 -0.911 RESID 19 (P): C 176.905 176.905 177.962 -1.057 RESID 19 (P): CA 66.913 66.913 65.003 1.910 RESID 19 (P): CB 35.066 35.066 32.112 2.954 RESID 20 (N): N 111.422 111.422 115.279 -3.857 RESID 20 (N): HA 3.984 3.984 4.670 -0.686 RESID 20 (N): C 172.258 172.258 175.355 -3.097 RESID 20 (N): CA 58.148 58.148 53.949 4.199 RESID 20 (N): CB 39.841 39.841 37.873 1.968 RESID 20 (N): H 8.543 8.543 8.745 -0.202 RESID 21 (W): N 117.593 117.593 120.576 -2.983 RESID 21 (W): HA 5.082 5.082 4.891 0.191 RESID 21 (W): C 175.610 175.610 175.798 -0.188 RESID 21 (W): CA 60.096 60.096 56.757 3.339 RESID 21 (W): CB 34.695 34.695 30.084 4.611 RESID 21 (W): H 7.400 7.400 7.918 -0.518 RESID 22 (K): N 121.362 121.362 120.898 0.464 RESID 22 (K): HA 4.532 4.532 4.462 0.070 RESID 22 (K): C 174.616 174.616 175.092 -0.476 RESID 22 (K): CA 57.332 57.332 53.459 3.873 RESID 22 (K): CB 40.444 40.444 36.389 4.055 RESID 22 (K): H 9.007 9.007 9.100 -0.093 RESID 23 (T): N 108.761 108.761 111.337 -2.576 RESID 23 (T): HA 4.986 4.986 5.126 -0.140 RESID 23 (T): C 173.623 173.623 173.918 -0.295 RESID 23 (T): CA 62.791 62.791 59.910 2.881 RESID 23 (T): CB 74.679 74.679 70.820 3.859 RESID 23 (T): H 7.757 7.757 8.117 -0.360 RESID 24 (A): N 124.455 124.455 125.852 -1.397 RESID 24 (A): HA 4.332 4.332 4.771 -0.439 RESID 24 (A): C 173.702 173.702 174.796 -1.094 RESID 24 (A): CA 53.620 53.620 52.271 1.349 RESID 24 (A): CB 24.927 24.927 21.926 3.001 RESID 24 (A): H 8.352 8.352 8.101 0.251 RESID 25 (R): N 115.144 115.144 118.230 -3.086 RESID 25 (R): HA 5.339 5.339 5.393 -0.054 RESID 25 (R): C 176.810 176.810 175.631 1.179 RESID 25 (R): CA 56.600 56.600 55.021 1.579 RESID 25 (R): CB 36.731 36.731 33.232 3.499 RESID 25 (R): H 7.882 7.882 8.627 -0.745 RESID 26 (D): N 126.595 126.595 122.347 4.248 RESID 26 (D): HA 4.951 4.951 5.112 -0.161 RESID 26 (D): CA 55.811 55.811 52.484 3.326 RESID 26 (D): CB 43.672 43.672 41.687 1.985 RESID 26 (D): H 9.402 9.402 8.728 0.674 RESID 27 (P): HA 4.398 4.398 4.235 0.163 RESID 27 (P): C 177.645 177.645 177.553 0.092 RESID 27 (P): CA 68.772 68.772 65.133 3.639 RESID 27 (P): CB 35.111 35.111 31.869 3.242 RESID 28 (E): N 115.064 115.064 118.404 -3.340 RESID 28 (E): HA 4.434 4.434 4.399 0.035 RESID 28 (E): C 176.259 176.259 176.605 -0.346 RESID 28 (E): CA 58.837 58.837 55.819 3.018 RESID 28 (E): CB 33.536 33.536 27.150 6.386 RESID 28 (E): H 7.970 7.970 8.483 -0.513 RESID 29 (G): N 107.797 107.797 107.765 0.032 RESID 29 (G): C 175.283 175.283 174.669 0.614 RESID 29 (G): CA 48.501 48.501 46.160 2.341 RESID 29 (G): H 8.445 8.445 7.761 0.684 RESID 30 (K): N 124.471 124.471 120.151 4.320 RESID 30 (K): C 176.712 176.712 174.831 1.881 RESID 30 (K): CA 60.736 60.736 55.534 5.202 RESID 30 (K): CB 35.661 35.661 33.612 2.049 RESID 30 (K): H 9.011 9.011 7.773 1.238 RESID 31 (I): N 125.370 125.370 123.155 2.215 RESID 31 (I): HA 4.790 4.790 4.453 0.337 RESID 31 (I): C 174.765 174.765 174.052 0.713 RESID 31 (I): CA 64.312 64.312 60.476 3.836 RESID 31 (I): CB 42.514 42.514 40.271 2.243 RESID 31 (I): H 8.425 8.425 8.243 0.182 RESID 32 (Y): N 121.507 121.507 124.923 -3.416 RESID 32 (Y): HA 4.910 4.910 4.883 0.027 RESID 32 (Y): C 170.944 170.944 174.229 -3.285 RESID 32 (Y): CA 58.548 58.548 55.692 2.856 RESID 32 (Y): CB 42.647 42.647 41.997 0.650 RESID 32 (Y): H 8.673 8.673 9.109 -0.436 RESID 33 (Y): N 116.433 116.433 115.840 0.593 RESID 33 (Y): HA 5.415 5.415 5.054 0.361 RESID 33 (Y): C 175.515 175.515 175.322 0.193 RESID 33 (Y): CA 59.550 59.550 56.131 3.419 RESID 33 (Y): CB 45.035 45.035 41.316 3.720 RESID 33 (Y): H 8.700 8.700 8.566 0.134 RESID 34 (Y): N 117.980 117.980 120.446 -2.466 RESID 34 (Y): HA 6.018 6.018 5.463 0.555 RESID 34 (Y): C 171.057 171.057 175.200 -4.143 RESID 34 (Y): CA 58.465 58.465 55.999 2.466 RESID 34 (Y): CB 46.750 46.750 40.668 6.082 RESID 34 (Y): H 9.324 9.324 9.494 -0.170 RESID 35 (H): N 124.333 124.333 124.707 -0.374 RESID 35 (H): HA 3.878 3.878 5.236 -1.358 RESID 35 (H): C 178.739 178.739 175.838 2.901 RESID 35 (H): CA 57.747 57.747 56.322 1.425 RESID 35 (H): CB 35.302 35.302 31.549 3.753 RESID 35 (H): H 7.704 7.704 9.625 -1.921 RESID 36 (V): N 123.002 123.002 123.275 -0.273 RESID 36 (V): HA 3.753 3.753 3.904 -0.151 RESID 36 (V): C 176.638 176.638 176.771 -0.133 RESID 36 (V): CA 67.697 67.697 65.838 1.859 RESID 36 (V): CB 35.060 35.060 31.800 3.260 RESID 36 (V): H 8.559 8.559 8.659 -0.100 RESID 37 (I): N 120.608 120.608 118.766 1.842 RESID 37 (I): HA 4.194 4.194 3.822 0.372 RESID 37 (I): C 178.269 178.269 177.029 1.240 RESID 37 (I): CA 65.546 65.546 64.910 0.636 RESID 37 (I): CB 41.259 41.259 37.645 3.614 RESID 37 (I): H 8.904 8.904 8.342 0.562 RESID 38 (T): N 112.000 112.000 110.073 1.927 RESID 38 (T): HA 4.014 4.014 4.176 -0.162 RESID 38 (T): C 176.608 176.608 174.951 1.657 RESID 38 (T): CA 66.181 66.181 62.965 3.216 RESID 38 (T): CB 72.340 72.340 69.096 3.244 RESID 38 (T): H 8.942 8.942 7.975 0.967 RESID 39 (R): N 113.683 113.683 117.978 -4.295 RESID 39 (R): HA 4.019 4.019 4.137 -0.118 RESID 39 (R): C 174.659 174.659 174.958 -0.299 RESID 39 (R): CA 59.924 59.924 57.261 2.663 RESID 39 (R): CB 28.994 28.994 27.212 1.782 RESID 39 (R): H 8.111 8.111 8.081 0.030 RESID 40 (Q): N 118.822 118.822 116.988 1.834 RESID 40 (Q): HA 4.335 4.335 4.705 -0.370 RESID 40 (Q): C 174.969 174.969 174.643 0.326 RESID 40 (Q): CA 59.216 59.216 54.111 5.105 RESID 40 (Q): CB 32.661 32.661 33.492 -0.831 RESID 40 (Q): H 7.740 7.740 7.959 -0.219 RESID 41 (T): N 110.403 110.403 114.770 -4.367 RESID 41 (T): HA 5.868 5.868 5.720 0.148 RESID 41 (T): C 174.918 174.918 173.663 1.255 RESID 41 (T): CA 62.191 62.191 60.479 1.712 RESID 41 (T): CB 76.145 76.145 70.728 5.417 RESID 41 (T): H 8.192 8.192 8.542 -0.350 RESID 42 (Q): N 113.850 113.850 127.590 -13.740 RESID 42 (Q): HA 4.785 4.785 4.893 -0.108 RESID 42 (Q): C 174.918 174.918 174.925 -0.007 RESID 42 (Q): CA 58.285 58.285 54.853 3.432 RESID 42 (Q): CB 35.073 35.073 31.593 3.481 RESID 42 (Q): H 9.120 9.120 8.821 0.299 RESID 43 (W): N 120.166 120.166 126.788 -6.622 RESID 43 (W): HA 5.119 5.119 4.646 0.473 RESID 43 (W): C 176.115 176.115 175.834 0.281 RESID 43 (W): CA 62.184 62.184 59.697 2.487 RESID 43 (W): CB 34.495 34.495 30.528 3.967 RESID 43 (W): H 9.019 9.019 9.100 -0.081 RESID 44 (D): N 115.913 115.913 118.603 -2.690 RESID 44 (D): HA 5.113 5.113 4.467 0.646 RESID 44 (D): CA 54.787 54.787 53.866 0.921 RESID 44 (D): CB 43.540 43.540 40.420 3.120 RESID 44 (D): H 7.976 7.976 8.417 -0.441 RESID 46 (P): HA 3.808 3.808 4.164 -0.356 RESID 46 (P): C 175.510 175.510 176.498 -0.988 RESID 46 (P): CA 64.219 64.219 62.201 2.018 RESID 46 (P): CB 33.572 33.572 32.179 1.393 RESID 47 (T): N 112.072 112.072 115.188 -3.116 RESID 47 (T): HA 4.234 4.234 2.975 1.259 RESID 47 (T): C 174.205 174.205 175.319 -1.114 RESID 47 (T): CA 63.797 63.797 63.801 -0.004 RESID 47 (T): CB 73.250 73.250 68.155 5.095 RESID 47 (T): H 7.690 7.690 7.664 0.026 RESID 48 (W): N 123.257 123.257 118.620 4.637 RESID 48 (W): HA 4.404 4.404 4.404 -0.000 RESID 48 (W): C 175.934 175.934 176.508 -0.574 RESID 48 (W): CA 60.797 60.797 57.944 2.853 RESID 48 (W): CB 32.345 32.345 29.458 2.887 RESID 48 (W): H 8.480 8.480 7.320 1.160 RESID 49 (E): N 122.782 122.782 119.466 3.316 RESID 49 (E): HA 4.273 4.273 4.529 -0.256 RESID 49 (E): C 175.847 175.847 175.773 0.074 RESID 49 (E): CA 59.213 59.213 55.825 3.388 RESID 49 (E): CB 33.752 33.752 31.139 2.613 RESID 49 (E): H 8.296 8.296 7.972 0.324 RESID 50 (S): N 118.313 118.313 122.911 -4.598 RESID 50 (S): HA 4.613 4.613 4.756 -0.143 RESID 50 (S): CA 47.633 47.633 55.393 -7.760 RESID 50 (S): CB 66.397 66.397 63.457 2.940 RESID 50 (S): H 8.344 8.344 8.493 -0.149 RESID 51 (P): HA 4.400 4.400 4.506 -0.106 RESID 51 (P): C 177.481 177.481 177.918 -0.437 RESID 51 (P): CA 66.571 66.571 62.505 4.066 RESID 51 (P): CB 35.162 35.162 32.545 2.617 RESID 52 (G): N 109.070 109.070 106.942 2.128 RESID 52 (G): C 173.969 173.969 174.894 -0.925 RESID 52 (G): CA 48.147 48.147 46.324 1.823 RESID 52 (G): H 8.345 8.345 8.582 -0.236 RESID 53 (D): N 120.558 120.558 120.949 -0.391 RESID 53 (D): HA 4.589 4.589 4.524 0.065 RESID 53 (D): C 176.133 176.133 176.909 -0.776 RESID 53 (D): CA 57.417 57.417 56.075 1.343 RESID 53 (D): CB 44.256 44.256 40.399 3.857 RESID 53 (D): H 8.216 8.216 8.394 -0.178 RESID 54 (D): N 120.383 120.383 117.645 2.738 RESID 54 (D): HA 4.552 4.552 4.540 0.012 RESID 54 (D): C 175.904 175.904 176.001 -0.097 RESID 54 (D): CA 57.311 57.311 54.593 2.718 RESID 54 (D): CB 44.107 44.107 41.453 2.654 RESID 54 (D): H 8.338 8.338 8.058 0.280 RESID 55 (A): N 124.730 124.730 120.848 3.882 RESID 55 (A): HA 4.383 4.383 4.047 0.336 RESID 55 (A): C 176.939 176.939 175.125 1.814 RESID 55 (A): CA 55.436 55.436 52.745 2.691 RESID 55 (A): CB 22.413 22.413 18.735 3.678 RESID 55 (A): H 8.153 8.153 7.944 0.209 N HA C CA CB H RESID 3 (D): 3.145 -0.099 0.024 2.500 2.727 0.251 RESID 4 (L): 3.090 -0.116 ----- 3.837 ----- 0.701 RESID 7 (P): ----- -0.204 -1.557 2.564 2.619 ----- RESID 8 (S): 0.013 -0.632 ----- 4.345 2.459 0.000 RESID 11 (A): ----- -0.034 -1.129 1.907 3.141 ----- RESID 12 (A): 3.861 0.153 -1.455 2.756 3.740 0.298 RESID 13 (A): 2.678 0.356 -1.114 0.526 4.192 0.191 RESID 14 (T): 3.467 0.014 -1.070 1.949 3.226 0.665 RESID 15 (I): 3.692 0.194 0.276 2.924 2.928 0.487 RESID 16 (V): 7.938 0.145 0.407 1.908 3.350 0.302 RESID 17 (L): 1.860 -0.163 ----- 3.926 0.876 0.455 RESID 19 (P): ----- -0.911 -1.057 1.910 2.954 ----- RESID 20 (N): -3.857 -0.686 -3.097 4.199 1.968 -0.202 RESID 21 (W): -2.983 0.191 -0.188 3.339 4.611 -0.518 RESID 22 (K): 0.464 0.070 -0.476 3.873 4.055 -0.093 RESID 23 (T): -2.576 -0.140 -0.295 2.881 3.859 -0.360 RESID 24 (A): -1.397 -0.439 -1.094 1.349 3.001 0.251 RESID 25 (R): -3.086 -0.054 1.179 1.579 3.499 -0.745 RESID 26 (D): 4.248 -0.161 ----- 3.326 1.985 0.674 RESID 27 (P): ----- 0.163 0.092 3.639 3.242 ----- RESID 28 (E): -3.340 0.035 -0.346 3.018 6.386 -0.513 RESID 29 (G): 0.032 ----- 0.614 2.341 ----- 0.684 RESID 30 (K): 4.320 ----- 1.881 5.202 2.049 1.238 RESID 31 (I): 2.215 0.337 0.713 3.836 2.243 0.182 RESID 32 (Y): -3.416 0.027 -3.285 2.856 0.650 -0.436 RESID 33 (Y): 0.593 0.361 0.193 3.419 3.720 0.134 RESID 34 (Y): -2.466 0.555 -4.143 2.466 6.082 -0.170 RESID 35 (H): -0.374 -1.358 2.901 1.425 3.753 -1.921 RESID 36 (V): -0.273 -0.151 -0.133 1.859 3.260 -0.100 RESID 37 (I): 1.842 0.372 1.240 0.636 3.614 0.562 RESID 38 (T): 1.927 -0.162 1.657 3.216 3.244 0.967 RESID 39 (R): -4.295 -0.118 -0.299 2.663 1.782 0.030 RESID 40 (Q): 1.834 -0.370 0.326 5.105 -0.831 -0.219 RESID 41 (T): -4.367 0.148 1.255 1.712 5.417 -0.350 RESID 42 (Q): -13.740 -0.108 -0.007 3.432 3.481 0.299 RESID 43 (W): -6.622 0.473 0.281 2.487 3.967 -0.081 RESID 44 (D): -2.690 0.646 ----- 0.921 3.120 -0.441 RESID 46 (P): ----- -0.356 -0.988 2.018 1.393 ----- RESID 47 (T): -3.116 1.259 -1.114 -0.004 5.095 0.026 RESID 48 (W): 4.637 -0.000 -0.574 2.853 2.887 1.160 RESID 49 (E): 3.316 -0.256 0.074 3.388 2.613 0.324 RESID 50 (S): -4.598 -0.143 ----- -7.760 2.940 -0.149 RESID 51 (P): ----- -0.106 -0.437 4.066 2.617 ----- RESID 52 (G): 2.128 ----- -0.925 1.823 ----- -0.236 RESID 53 (D): -0.391 0.065 -0.776 1.343 3.857 -0.178 RESID 54 (D): 2.738 0.012 -0.097 2.718 2.654 0.280 RESID 55 (A): 3.882 0.336 1.814 2.691 3.678 0.209 DATA CS_STAT_INFO N RMS: 3.869 ppm Count: 42 Average Difference: -0.053 +/- 3.916 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 48 Average Difference: -0.019 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 1.363 ppm Count: 42 Average Difference: 0.228 +/- 1.360 ppm DATA CS_STAT_INFO CA RMS: 3.054 ppm Count: 48 Average Difference: -2.406 +/- 1.900 ppm DATA CS_STAT_INFO CB RMS: 3.402 ppm Count: 45 Average Difference: -3.148 +/- 1.303 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 42 Average Difference: -0.071 +/- 0.564 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.407 117.407 115.739 1.668 RESID 2 (S): HA 4.489 4.489 4.511 -0.022 RESID 2 (S): C 176.003 176.003 175.176 0.827 RESID 2 (S): CA 61.265 61.265 59.608 1.657 RESID 2 (S): CB 66.930 66.930 63.451 3.479 RESID 2 (S): H 8.038 8.038 8.400 -0.362 RESID 3 (D): N 122.561 122.561 120.264 2.297 RESID 3 (D): HA 4.589 4.589 4.560 0.029 RESID 3 (D): C 175.831 175.831 175.656 0.175 RESID 3 (D): CA 57.207 57.207 55.155 2.052 RESID 3 (D): CB 44.183 44.183 41.112 3.071 RESID 3 (D): H 8.506 8.506 8.094 0.412 RESID 4 (L): N 123.656 123.656 121.448 2.208 RESID 4 (L): HA 4.548 4.548 4.768 -0.220 RESID 4 (L): CA 56.089 56.089 52.199 3.890 RESID 4 (L): H 8.187 8.187 7.498 0.689 RESID 7 (P): HA 4.361 4.361 4.563 -0.202 RESID 7 (P): C 175.043 175.043 176.014 -0.971 RESID 7 (P): CA 64.870 64.870 62.008 2.862 RESID 7 (P): CB 35.143 35.143 32.866 2.277 RESID 8 (S): N 116.762 116.762 115.926 0.836 RESID 8 (S): HA 3.925 3.925 4.608 -0.683 RESID 8 (S): CA 60.475 60.475 55.644 4.831 RESID 8 (S): CB 65.096 65.096 63.933 1.163 RESID 8 (S): H 8.302 8.302 8.327 -0.025 RESID 11 (A): HA 4.218 4.218 4.052 0.166 RESID 11 (A): C 178.565 178.565 179.335 -0.770 RESID 11 (A): CA 55.637 55.637 54.231 1.406 RESID 11 (A): CB 21.863 21.863 18.282 3.581 RESID 12 (A): N 125.155 125.155 121.010 4.145 RESID 12 (A): HA 4.247 4.247 4.167 0.080 RESID 12 (A): C 177.718 177.718 179.287 -1.569 RESID 12 (A): CA 56.529 56.529 54.099 2.430 RESID 12 (A): CB 22.033 22.033 18.065 3.968 RESID 12 (A): H 8.596 8.596 8.508 0.088 RESID 13 (A): N 122.474 122.474 119.978 2.496 RESID 13 (A): HA 4.387 4.387 4.133 0.254 RESID 13 (A): C 177.521 177.521 178.463 -0.942 RESID 13 (A): CA 55.079 55.079 54.345 0.734 RESID 13 (A): CB 22.732 22.732 18.121 4.611 RESID 13 (A): H 8.117 8.117 7.400 0.717 RESID 14 (T): N 114.271 114.271 112.178 2.093 RESID 14 (T): HA 4.196 4.196 4.186 0.010 RESID 14 (T): C 174.319 174.319 175.532 -1.213 RESID 14 (T): CA 65.631 65.631 63.999 1.632 RESID 14 (T): CB 72.638 72.638 69.302 3.336 RESID 14 (T): H 8.202 8.202 7.508 0.694 RESID 15 (I): N 125.881 125.881 121.478 4.403 RESID 15 (I): HA 4.139 4.139 3.967 0.172 RESID 15 (I): C 175.396 175.396 175.642 -0.246 RESID 15 (I): CA 64.025 64.025 61.770 2.255 RESID 15 (I): CB 41.834 41.834 38.642 3.192 RESID 15 (I): H 8.149 8.149 7.522 0.627 RESID 16 (V): N 128.849 128.849 120.063 8.786 RESID 16 (V): HA 4.104 4.104 4.189 -0.085 RESID 16 (V): C 175.476 175.476 175.074 0.402 RESID 16 (V): CA 65.134 65.134 63.305 1.829 RESID 16 (V): CB 35.473 35.473 32.050 3.423 RESID 16 (V): H 8.453 8.453 8.013 0.440 RESID 17 (L): N 128.264 128.264 124.845 3.419 RESID 17 (L): HA 4.587 4.587 4.935 -0.348 RESID 17 (L): CA 55.193 55.193 51.211 3.982 RESID 17 (L): CB 45.309 45.309 45.149 0.160 RESID 17 (L): H 8.538 8.538 8.132 0.406 RESID 19 (P): HA 4.200 4.200 4.517 -0.317 RESID 19 (P): C 176.905 176.905 176.832 0.073 RESID 19 (P): CA 66.913 66.913 64.197 2.716 RESID 19 (P): CB 35.066 35.066 31.876 3.190 RESID 20 (N): N 111.422 111.422 114.198 -2.776 RESID 20 (N): HA 3.984 3.984 4.483 -0.499 RESID 20 (N): C 172.258 172.258 175.813 -3.555 RESID 20 (N): CA 58.148 58.148 53.421 4.727 RESID 20 (N): CB 39.841 39.841 37.888 1.953 RESID 20 (N): H 8.543 8.543 8.276 0.267 RESID 21 (W): N 117.593 117.593 120.202 -2.609 RESID 21 (W): HA 5.082 5.082 4.905 0.177 RESID 21 (W): C 175.610 175.610 175.330 0.280 RESID 21 (W): CA 60.096 60.096 56.705 3.391 RESID 21 (W): CB 34.695 34.695 30.294 4.401 RESID 21 (W): H 7.400 7.400 7.375 0.025 RESID 22 (K): N 121.362 121.362 120.879 0.483 RESID 22 (K): HA 4.532 4.532 4.372 0.160 RESID 22 (K): C 174.616 174.616 175.399 -0.783 RESID 22 (K): CA 57.332 57.332 53.516 3.816 RESID 22 (K): CB 40.444 40.444 36.601 3.843 RESID 22 (K): H 9.007 9.007 8.506 0.501 RESID 23 (T): N 108.761 108.761 111.789 -3.028 RESID 23 (T): HA 4.986 4.986 5.285 -0.299 RESID 23 (T): C 173.623 173.623 173.706 -0.083 RESID 23 (T): CA 62.791 62.791 60.338 2.453 RESID 23 (T): CB 74.679 74.679 70.213 4.466 RESID 23 (T): H 7.757 7.757 8.271 -0.514 RESID 24 (A): N 124.455 124.455 126.724 -2.269 RESID 24 (A): HA 4.332 4.332 4.675 -0.343 RESID 24 (A): C 173.702 173.702 174.080 -0.378 RESID 24 (A): CA 53.620 53.620 51.233 2.387 RESID 24 (A): CB 24.927 24.927 22.546 2.381 RESID 24 (A): H 8.352 8.352 8.665 -0.313 RESID 25 (R): N 115.144 115.144 120.219 -5.075 RESID 25 (R): HA 5.339 5.339 5.090 0.249 RESID 25 (R): C 176.810 176.810 175.037 1.773 RESID 25 (R): CA 56.600 56.600 54.708 1.892 RESID 25 (R): CB 36.731 36.731 33.528 3.203 RESID 25 (R): H 7.882 7.882 8.332 -0.450 RESID 26 (D): N 126.595 126.595 125.234 1.361 RESID 26 (D): HA 4.951 4.951 5.009 -0.058 RESID 26 (D): CA 55.811 55.811 52.160 3.651 RESID 26 (D): CB 43.672 43.672 40.887 2.785 RESID 26 (D): H 9.402 9.402 8.981 0.421 RESID 27 (P): HA 4.398 4.398 4.290 0.108 RESID 27 (P): C 177.645 177.645 177.478 0.167 RESID 27 (P): CA 68.772 68.772 64.663 4.109 RESID 27 (P): CB 35.111 35.111 31.925 3.186 RESID 28 (E): N 115.064 115.064 119.167 -4.103 RESID 28 (E): HA 4.434 4.434 4.403 0.031 RESID 28 (E): C 176.259 176.259 176.257 0.002 RESID 28 (E): CA 58.837 58.837 55.646 3.191 RESID 28 (E): CB 33.536 33.536 27.702 5.834 RESID 28 (E): H 7.970 7.970 8.059 -0.089 RESID 29 (G): N 107.797 107.797 107.536 0.261 RESID 29 (G): C 175.283 175.283 174.311 0.972 RESID 29 (G): CA 48.501 48.501 45.778 2.723 RESID 29 (G): H 8.445 8.445 7.713 0.732 RESID 30 (K): N 124.471 124.471 120.507 3.964 RESID 30 (K): C 176.712 176.712 174.485 2.227 RESID 30 (K): CA 60.736 60.736 54.885 5.851 RESID 30 (K): CB 35.661 35.661 34.002 1.659 RESID 30 (K): H 9.011 9.011 7.396 1.615 RESID 31 (I): N 125.370 125.370 125.759 -0.389 RESID 31 (I): HA 4.790 4.790 4.473 0.317 RESID 31 (I): C 174.765 174.765 174.222 0.543 RESID 31 (I): CA 64.312 64.312 58.854 5.458 RESID 31 (I): CB 42.514 42.514 40.362 2.152 RESID 31 (I): H 8.425 8.425 8.020 0.405 RESID 32 (Y): N 121.507 121.507 123.042 -1.535 RESID 32 (Y): HA 4.910 4.910 4.990 -0.080 RESID 32 (Y): C 170.944 170.944 173.390 -2.446 RESID 32 (Y): CA 58.548 58.548 55.507 3.041 RESID 32 (Y): CB 42.647 42.647 40.680 1.967 RESID 32 (Y): H 8.673 8.673 8.704 -0.031 RESID 33 (Y): N 116.433 116.433 117.082 -0.649 RESID 33 (Y): HA 5.415 5.415 6.020 -0.605 RESID 33 (Y): C 175.515 175.515 175.659 -0.144 RESID 33 (Y): CA 59.550 59.550 55.746 3.804 RESID 33 (Y): CB 45.035 45.035 41.869 3.166 RESID 33 (Y): H 8.700 8.700 8.302 0.398 RESID 34 (Y): N 117.980 117.980 116.011 1.969 RESID 34 (Y): HA 6.018 6.018 5.796 0.222 RESID 34 (Y): C 171.057 171.057 174.815 -3.758 RESID 34 (Y): CA 58.465 58.465 55.626 2.839 RESID 34 (Y): CB 46.750 46.750 41.010 5.740 RESID 34 (Y): H 9.324 9.324 9.100 0.224 RESID 35 (H): N 124.333 124.333 122.682 1.651 RESID 35 (H): HA 3.878 3.878 5.059 -1.181 RESID 35 (H): C 178.739 178.739 175.576 3.163 RESID 35 (H): CA 57.747 57.747 55.138 2.609 RESID 35 (H): CB 35.302 35.302 32.902 2.400 RESID 35 (H): H 7.704 7.704 9.492 -1.788 RESID 36 (V): N 123.002 123.002 122.057 0.945 RESID 36 (V): HA 3.753 3.753 4.185 -0.432 RESID 36 (V): C 176.638 176.638 176.751 -0.113 RESID 36 (V): CA 67.697 67.697 64.558 3.139 RESID 36 (V): CB 35.060 35.060 31.859 3.201 RESID 36 (V): H 8.559 8.559 8.710 -0.151 RESID 37 (I): N 120.608 120.608 121.811 -1.203 RESID 37 (I): HA 4.194 4.194 3.980 0.214 RESID 37 (I): C 178.269 178.269 177.923 0.346 RESID 37 (I): CA 65.546 65.546 64.241 1.305 RESID 37 (I): CB 41.259 41.259 37.712 3.547 RESID 37 (I): H 8.904 8.904 7.877 1.027 RESID 38 (T): N 112.000 112.000 112.349 -0.349 RESID 38 (T): HA 4.014 4.014 4.177 -0.163 RESID 38 (T): C 176.608 176.608 174.690 1.918 RESID 38 (T): CA 66.181 66.181 63.365 2.816 RESID 38 (T): CB 72.340 72.340 68.981 3.359 RESID 38 (T): H 8.942 8.942 8.275 0.667 RESID 39 (R): N 113.683 113.683 117.857 -4.174 RESID 39 (R): HA 4.019 4.019 4.196 -0.177 RESID 39 (R): C 174.659 174.659 174.827 -0.168 RESID 39 (R): CA 59.924 59.924 57.268 2.656 RESID 39 (R): CB 28.994 28.994 27.591 1.403 RESID 39 (R): H 8.111 8.111 8.079 0.032 RESID 40 (Q): N 118.822 118.822 117.177 1.645 RESID 40 (Q): HA 4.335 4.335 4.572 -0.237 RESID 40 (Q): C 174.969 174.969 174.095 0.874 RESID 40 (Q): CA 59.216 59.216 54.048 5.168 RESID 40 (Q): CB 32.661 32.661 33.011 -0.350 RESID 40 (Q): H 7.740 7.740 7.990 -0.250 RESID 41 (T): N 110.403 110.403 116.325 -5.922 RESID 41 (T): HA 5.868 5.868 5.323 0.545 RESID 41 (T): C 174.918 174.918 173.044 1.874 RESID 41 (T): CA 62.191 62.191 61.526 0.665 RESID 41 (T): CB 76.145 76.145 70.014 6.130 RESID 41 (T): H 8.192 8.192 8.457 -0.265 RESID 42 (Q): N 113.850 113.850 126.353 -12.503 RESID 42 (Q): HA 4.785 4.785 4.707 0.078 RESID 42 (Q): C 174.918 174.918 175.137 -0.219 RESID 42 (Q): CA 58.285 58.285 55.266 3.019 RESID 42 (Q): CB 35.073 35.073 32.671 2.402 RESID 42 (Q): H 9.120 9.120 8.520 0.600 RESID 43 (W): N 120.166 120.166 125.997 -5.831 RESID 43 (W): HA 5.119 5.119 4.744 0.375 RESID 43 (W): C 176.115 176.115 175.393 0.722 RESID 43 (W): CA 62.184 62.184 59.455 2.729 RESID 43 (W): CB 34.495 34.495 30.278 4.217 RESID 43 (W): H 9.019 9.019 8.990 0.029 RESID 44 (D): N 115.913 115.913 119.627 -3.714 RESID 44 (D): HA 5.113 5.113 4.233 0.880 RESID 44 (D): CA 54.787 54.787 54.835 -0.048 RESID 44 (D): CB 43.540 43.540 39.699 3.841 RESID 44 (D): H 7.976 7.976 8.116 -0.140 RESID 46 (P): HA 3.808 3.808 4.387 -0.579 RESID 46 (P): C 175.510 175.510 177.009 -1.499 RESID 46 (P): CA 64.219 64.219 62.604 1.615 RESID 46 (P): CB 33.572 33.572 32.382 1.190 RESID 47 (T): N 112.072 112.072 114.998 -2.926 RESID 47 (T): HA 4.234 4.234 3.965 0.269 RESID 47 (T): C 174.205 174.205 175.522 -1.317 RESID 47 (T): CA 63.797 63.797 61.179 2.618 RESID 47 (T): CB 73.250 73.250 69.114 4.136 RESID 47 (T): H 7.690 7.690 7.982 -0.292 RESID 48 (W): N 123.257 123.257 121.946 1.311 RESID 48 (W): HA 4.404 4.404 4.362 0.042 RESID 48 (W): C 175.934 175.934 175.420 0.514 RESID 48 (W): CA 60.797 60.797 58.999 1.798 RESID 48 (W): CB 32.345 32.345 29.473 2.872 RESID 48 (W): H 8.480 8.480 8.273 0.207 RESID 49 (E): N 122.782 122.782 118.620 4.162 RESID 49 (E): HA 4.273 4.273 4.357 -0.084 RESID 49 (E): C 175.847 175.847 175.270 0.577 RESID 49 (E): CA 59.213 59.213 55.704 3.509 RESID 49 (E): CB 33.752 33.752 30.937 2.815 RESID 49 (E): H 8.296 8.296 7.898 0.398 RESID 50 (S): N 118.313 118.313 119.735 -1.422 RESID 50 (S): HA 4.613 4.613 4.794 -0.181 RESID 50 (S): CA 47.633 47.633 55.987 -8.354 RESID 50 (S): CB 66.397 66.397 64.289 2.108 RESID 50 (S): H 8.344 8.344 8.327 0.017 RESID 51 (P): HA 4.400 4.400 4.438 -0.038 RESID 51 (P): C 177.481 177.481 177.793 -0.312 RESID 51 (P): CA 66.571 66.571 62.573 3.998 RESID 51 (P): CB 35.162 35.162 32.509 2.653 RESID 52 (G): N 109.070 109.070 106.996 2.074 RESID 52 (G): C 173.969 173.969 174.966 -0.997 RESID 52 (G): CA 48.147 48.147 46.428 1.719 RESID 52 (G): H 8.345 8.345 8.523 -0.178 RESID 53 (D): N 120.558 120.558 119.170 1.388 RESID 53 (D): HA 4.589 4.589 4.453 0.136 RESID 53 (D): C 176.133 176.133 177.132 -0.999 RESID 53 (D): CA 57.417 57.417 56.002 1.415 RESID 53 (D): CB 44.256 44.256 40.702 3.554 RESID 53 (D): H 8.216 8.216 8.215 0.001 RESID 54 (D): N 120.383 120.383 119.323 1.060 RESID 54 (D): HA 4.552 4.552 4.541 0.011 RESID 54 (D): C 175.904 175.904 176.242 -0.338 RESID 54 (D): CA 57.311 57.311 54.539 2.772 RESID 54 (D): CB 44.107 44.107 41.440 2.667 RESID 54 (D): H 8.338 8.338 7.644 0.694 RESID 55 (A): N 124.730 124.730 122.058 2.672 RESID 55 (A): HA 4.383 4.383 4.353 0.030 RESID 55 (A): C 176.939 176.939 175.681 1.258 RESID 55 (A): CA 55.436 55.436 52.756 2.680 RESID 55 (A): CB 22.413 22.413 19.716 2.697 RESID 55 (A): H 8.153 8.153 7.753 0.400 N HA C CA CB H RESID 3 (D): 2.297 0.029 0.175 2.052 3.071 0.412 RESID 4 (L): 2.208 -0.220 ----- 3.890 ----- 0.689 RESID 7 (P): ----- -0.202 -0.971 2.862 2.277 ----- RESID 8 (S): 0.836 -0.683 ----- 4.831 1.163 -0.025 RESID 11 (A): ----- 0.166 -0.770 1.406 3.581 ----- RESID 12 (A): 4.145 0.080 -1.569 2.430 3.968 0.088 RESID 13 (A): 2.496 0.254 -0.942 0.734 4.611 0.717 RESID 14 (T): 2.093 0.010 -1.213 1.632 3.336 0.694 RESID 15 (I): 4.403 0.172 -0.246 2.255 3.192 0.627 RESID 16 (V): 8.786 -0.085 0.402 1.829 3.423 0.440 RESID 17 (L): 3.419 -0.348 ----- 3.982 0.160 0.406 RESID 19 (P): ----- -0.317 0.073 2.716 3.190 ----- RESID 20 (N): -2.776 -0.499 -3.555 4.727 1.953 0.267 RESID 21 (W): -2.609 0.177 0.280 3.391 4.401 0.025 RESID 22 (K): 0.483 0.160 -0.783 3.816 3.843 0.501 RESID 23 (T): -3.028 -0.299 -0.083 2.453 4.466 -0.514 RESID 24 (A): -2.269 -0.343 -0.378 2.387 2.381 -0.313 RESID 25 (R): -5.075 0.249 1.773 1.892 3.203 -0.450 RESID 26 (D): 1.361 -0.058 ----- 3.651 2.785 0.421 RESID 27 (P): ----- 0.108 0.167 4.109 3.186 ----- RESID 28 (E): -4.103 0.031 0.002 3.191 5.834 -0.089 RESID 29 (G): 0.261 ----- 0.972 2.723 ----- 0.732 RESID 30 (K): 3.964 ----- 2.227 5.851 1.659 1.615 RESID 31 (I): -0.389 0.317 0.543 5.458 2.152 0.405 RESID 32 (Y): -1.535 -0.080 -2.446 3.041 1.967 -0.031 RESID 33 (Y): -0.649 -0.605 -0.144 3.804 3.166 0.398 RESID 34 (Y): 1.969 0.222 -3.758 2.839 5.740 0.224 RESID 35 (H): 1.651 -1.181 3.163 2.609 2.400 -1.788 RESID 36 (V): 0.945 -0.432 -0.113 3.139 3.201 -0.151 RESID 37 (I): -1.203 0.214 0.346 1.305 3.547 1.027 RESID 38 (T): -0.349 -0.163 1.918 2.816 3.359 0.667 RESID 39 (R): -4.174 -0.177 -0.168 2.656 1.403 0.032 RESID 40 (Q): 1.645 -0.237 0.874 5.168 -0.350 -0.250 RESID 41 (T): -5.922 0.545 1.874 0.665 6.130 -0.265 RESID 42 (Q): -12.503 0.078 -0.219 3.019 2.402 0.600 RESID 43 (W): -5.831 0.375 0.722 2.729 4.217 0.029 RESID 44 (D): -3.714 0.880 ----- -0.048 3.841 -0.140 RESID 46 (P): ----- -0.579 -1.499 1.615 1.190 ----- RESID 47 (T): -2.926 0.269 -1.317 2.618 4.136 -0.292 RESID 48 (W): 1.311 0.042 0.514 1.798 2.872 0.207 RESID 49 (E): 4.162 -0.084 0.577 3.509 2.815 0.398 RESID 50 (S): -1.422 -0.181 ----- -8.354 2.108 0.017 RESID 51 (P): ----- -0.038 -0.312 3.998 2.653 ----- RESID 52 (G): 2.074 ----- -0.997 1.719 ----- -0.178 RESID 53 (D): 1.388 0.136 -0.999 1.415 3.554 0.001 RESID 54 (D): 1.060 0.011 -0.338 2.772 2.667 0.694 RESID 55 (A): 2.672 0.030 1.258 2.680 2.697 0.400 DATA CS_STAT_INFO N RMS: 3.633 ppm Count: 42 Average Difference: 0.076 +/- 3.676 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 48 Average Difference: 0.017 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.357 ppm Count: 42 Average Difference: 0.098 +/- 1.370 ppm DATA CS_STAT_INFO CA RMS: 3.264 ppm Count: 48 Average Difference: -2.572 +/- 2.031 ppm DATA CS_STAT_INFO CB RMS: 3.307 ppm Count: 45 Average Difference: -3.045 +/- 1.305 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 42 Average Difference: -0.188 +/- 0.537 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.407 117.407 117.985 -0.578 RESID 2 (S): HA 4.489 4.489 4.543 -0.054 RESID 2 (S): C 176.003 176.003 175.775 0.228 RESID 2 (S): CA 61.265 61.265 59.659 1.606 RESID 2 (S): CB 66.930 66.930 63.084 3.845 RESID 2 (S): H 8.038 8.038 8.570 -0.532 RESID 3 (D): N 122.561 122.561 120.190 2.371 RESID 3 (D): HA 4.589 4.589 4.527 0.062 RESID 3 (D): C 175.831 175.831 176.130 -0.299 RESID 3 (D): CA 57.207 57.207 55.718 1.490 RESID 3 (D): CB 44.183 44.183 40.767 3.416 RESID 3 (D): H 8.506 8.506 8.539 -0.033 RESID 4 (L): N 123.656 123.656 120.796 2.860 RESID 4 (L): HA 4.548 4.548 4.708 -0.160 RESID 4 (L): CA 56.089 56.089 52.353 3.736 RESID 4 (L): H 8.187 8.187 7.467 0.720 RESID 7 (P): HA 4.361 4.361 4.669 -0.308 RESID 7 (P): C 175.043 175.043 176.343 -1.300 RESID 7 (P): CA 64.870 64.870 62.401 2.469 RESID 7 (P): CB 35.143 35.143 32.707 2.436 RESID 8 (S): N 116.762 116.762 115.563 1.199 RESID 8 (S): HA 3.925 3.925 4.907 -0.982 RESID 8 (S): CA 60.475 60.475 54.938 5.537 RESID 8 (S): CB 65.096 65.096 64.304 0.792 RESID 8 (S): H 8.302 8.302 8.400 -0.098 RESID 11 (A): HA 4.218 4.218 4.180 0.038 RESID 11 (A): C 178.565 178.565 179.239 -0.674 RESID 11 (A): CA 55.637 55.637 54.189 1.448 RESID 11 (A): CB 21.863 21.863 18.511 3.352 RESID 12 (A): N 125.155 125.155 120.918 4.237 RESID 12 (A): HA 4.247 4.247 4.193 0.054 RESID 12 (A): C 177.718 177.718 179.093 -1.375 RESID 12 (A): CA 56.529 56.529 53.877 2.652 RESID 12 (A): CB 22.033 22.033 18.142 3.890 RESID 12 (A): H 8.596 8.596 8.488 0.108 RESID 13 (A): N 122.474 122.474 120.457 2.017 RESID 13 (A): HA 4.387 4.387 4.012 0.375 RESID 13 (A): C 177.521 177.521 178.513 -0.992 RESID 13 (A): CA 55.079 55.079 54.676 0.403 RESID 13 (A): CB 22.732 22.732 18.200 4.532 RESID 13 (A): H 8.117 8.117 7.544 0.573 RESID 14 (T): N 114.271 114.271 112.175 2.096 RESID 14 (T): HA 4.196 4.196 4.136 0.060 RESID 14 (T): C 174.319 174.319 176.100 -1.781 RESID 14 (T): CA 65.631 65.631 64.517 1.114 RESID 14 (T): CB 72.638 72.638 68.851 3.787 RESID 14 (T): H 8.202 8.202 7.532 0.670 RESID 15 (I): N 125.881 125.881 121.892 3.989 RESID 15 (I): HA 4.139 4.139 3.791 0.348 RESID 15 (I): C 175.396 175.396 175.497 -0.101 RESID 15 (I): CA 64.025 64.025 63.676 0.349 RESID 15 (I): CB 41.834 41.834 38.555 3.279 RESID 15 (I): H 8.149 8.149 7.791 0.358 RESID 16 (V): N 128.849 128.849 118.006 10.843 RESID 16 (V): HA 4.104 4.104 4.207 -0.103 RESID 16 (V): C 175.476 175.476 174.201 1.275 RESID 16 (V): CA 65.134 65.134 61.375 3.759 RESID 16 (V): CB 35.473 35.473 33.476 1.997 RESID 16 (V): H 8.453 8.453 7.973 0.480 RESID 17 (L): N 128.264 128.264 125.757 2.507 RESID 17 (L): HA 4.587 4.587 4.993 -0.406 RESID 17 (L): CA 55.193 55.193 51.610 3.583 RESID 17 (L): CB 45.309 45.309 43.676 1.633 RESID 17 (L): H 8.538 8.538 8.395 0.143 RESID 19 (P): HA 4.200 4.200 4.416 -0.216 RESID 19 (P): C 176.905 176.905 177.322 -0.417 RESID 19 (P): CA 66.913 66.913 64.463 2.450 RESID 19 (P): CB 35.066 35.066 31.836 3.230 RESID 20 (N): N 111.422 111.422 114.068 -2.646 RESID 20 (N): HA 3.984 3.984 4.685 -0.701 RESID 20 (N): C 172.258 172.258 175.417 -3.159 RESID 20 (N): CA 58.148 58.148 53.626 4.522 RESID 20 (N): CB 39.841 39.841 37.927 1.914 RESID 20 (N): H 8.543 8.543 8.349 0.194 RESID 21 (W): N 117.593 117.593 119.583 -1.990 RESID 21 (W): HA 5.082 5.082 4.632 0.450 RESID 21 (W): C 175.610 175.610 175.314 0.296 RESID 21 (W): CA 60.096 60.096 55.901 4.195 RESID 21 (W): CB 34.695 34.695 29.252 5.443 RESID 21 (W): H 7.400 7.400 7.761 -0.360 RESID 22 (K): N 121.362 121.362 119.087 2.275 RESID 22 (K): HA 4.532 4.532 4.436 0.096 RESID 22 (K): C 174.616 174.616 174.941 -0.325 RESID 22 (K): CA 57.332 57.332 53.236 4.096 RESID 22 (K): CB 40.444 40.444 36.202 4.242 RESID 22 (K): H 9.007 9.007 8.004 1.003 RESID 23 (T): N 108.761 108.761 110.356 -1.595 RESID 23 (T): HA 4.986 4.986 4.689 0.297 RESID 23 (T): C 173.623 173.623 173.336 0.287 RESID 23 (T): CA 62.791 62.791 59.138 3.653 RESID 23 (T): CB 74.679 74.679 70.376 4.303 RESID 23 (T): H 7.757 7.757 7.904 -0.147 RESID 24 (A): N 124.455 124.455 125.263 -0.808 RESID 24 (A): HA 4.332 4.332 4.576 -0.244 RESID 24 (A): C 173.702 173.702 174.467 -0.765 RESID 24 (A): CA 53.620 53.620 51.566 2.054 RESID 24 (A): CB 24.927 24.927 21.621 3.306 RESID 24 (A): H 8.352 8.352 8.042 0.310 RESID 25 (R): N 115.144 115.144 119.332 -4.188 RESID 25 (R): HA 5.339 5.339 5.401 -0.062 RESID 25 (R): C 176.810 176.810 175.127 1.683 RESID 25 (R): CA 56.600 56.600 54.860 1.740 RESID 25 (R): CB 36.731 36.731 33.897 2.834 RESID 25 (R): H 7.882 7.882 8.377 -0.495 RESID 26 (D): N 126.595 126.595 122.139 4.456 RESID 26 (D): HA 4.951 4.951 5.092 -0.141 RESID 26 (D): CA 55.811 55.811 53.171 2.640 RESID 26 (D): CB 43.672 43.672 41.219 2.453 RESID 26 (D): H 9.402 9.402 8.985 0.417 RESID 27 (P): HA 4.398 4.398 4.240 0.158 RESID 27 (P): C 177.645 177.645 177.403 0.242 RESID 27 (P): CA 68.772 68.772 65.046 3.726 RESID 27 (P): CB 35.111 35.111 31.811 3.300 RESID 28 (E): N 115.064 115.064 118.868 -3.804 RESID 28 (E): HA 4.434 4.434 4.469 -0.035 RESID 28 (E): C 176.259 176.259 176.784 -0.525 RESID 28 (E): CA 58.837 58.837 55.765 3.072 RESID 28 (E): CB 33.536 33.536 28.364 5.172 RESID 28 (E): H 7.970 7.970 8.301 -0.331 RESID 29 (G): N 107.797 107.797 108.991 -1.194 RESID 29 (G): C 175.283 175.283 174.563 0.720 RESID 29 (G): CA 48.501 48.501 45.972 2.529 RESID 29 (G): H 8.445 8.445 7.759 0.686 RESID 30 (K): N 124.471 124.471 119.877 4.594 RESID 30 (K): C 176.712 176.712 174.923 1.789 RESID 30 (K): CA 60.736 60.736 55.066 5.670 RESID 30 (K): CB 35.661 35.661 34.079 1.582 RESID 30 (K): H 9.011 9.011 7.716 1.295 RESID 31 (I): N 125.370 125.370 126.247 -0.877 RESID 31 (I): HA 4.790 4.790 4.626 0.164 RESID 31 (I): C 174.765 174.765 174.285 0.480 RESID 31 (I): CA 64.312 64.312 60.400 3.912 RESID 31 (I): CB 42.514 42.514 40.355 2.159 RESID 31 (I): H 8.425 8.425 8.430 -0.005 RESID 32 (Y): N 121.507 121.507 122.340 -0.833 RESID 32 (Y): HA 4.910 4.910 4.668 0.242 RESID 32 (Y): C 170.944 170.944 172.100 -1.156 RESID 32 (Y): CA 58.548 58.548 54.390 4.158 RESID 32 (Y): CB 42.647 42.647 39.143 3.504 RESID 32 (Y): H 8.673 8.673 8.633 0.040 RESID 33 (Y): N 116.433 116.433 117.088 -0.655 RESID 33 (Y): HA 5.415 5.415 4.688 0.727 RESID 33 (Y): C 175.515 175.515 174.864 0.651 RESID 33 (Y): CA 59.550 59.550 55.694 3.856 RESID 33 (Y): CB 45.035 45.035 40.901 4.134 RESID 33 (Y): H 8.700 8.700 8.749 -0.049 RESID 34 (Y): N 117.980 117.980 116.832 1.148 RESID 34 (Y): HA 6.018 6.018 5.658 0.360 RESID 34 (Y): C 171.057 171.057 174.391 -3.334 RESID 34 (Y): CA 58.465 58.465 55.274 3.191 RESID 34 (Y): CB 46.750 46.750 40.493 6.257 RESID 34 (Y): H 9.324 9.324 8.417 0.907 RESID 35 (H): N 124.333 124.333 122.075 2.258 RESID 35 (H): HA 3.878 3.878 5.158 -1.280 RESID 35 (H): C 178.739 178.739 175.882 2.857 RESID 35 (H): CA 57.747 57.747 56.100 1.647 RESID 35 (H): CB 35.302 35.302 31.024 4.277 RESID 35 (H): H 7.704 7.704 9.694 -1.990 RESID 36 (V): N 123.002 123.002 123.327 -0.325 RESID 36 (V): HA 3.753 3.753 4.058 -0.305 RESID 36 (V): C 176.638 176.638 176.635 0.003 RESID 36 (V): CA 67.697 67.697 65.308 2.389 RESID 36 (V): CB 35.060 35.060 31.552 3.508 RESID 36 (V): H 8.559 8.559 8.670 -0.111 RESID 37 (I): N 120.608 120.608 120.530 0.078 RESID 37 (I): HA 4.194 4.194 4.008 0.185 RESID 37 (I): C 178.269 178.269 177.549 0.720 RESID 37 (I): CA 65.546 65.546 64.642 0.904 RESID 37 (I): CB 41.259 41.259 37.564 3.695 RESID 37 (I): H 8.904 8.904 8.195 0.709 RESID 38 (T): N 112.000 112.000 110.425 1.575 RESID 38 (T): HA 4.014 4.014 4.215 -0.201 RESID 38 (T): C 176.608 176.608 174.731 1.877 RESID 38 (T): CA 66.181 66.181 62.854 3.327 RESID 38 (T): CB 72.340 72.340 69.076 3.264 RESID 38 (T): H 8.942 8.942 8.085 0.857 RESID 39 (R): N 113.683 113.683 118.269 -4.586 RESID 39 (R): HA 4.019 4.019 4.198 -0.179 RESID 39 (R): C 174.659 174.659 174.503 0.156 RESID 39 (R): CA 59.924 59.924 57.464 2.460 RESID 39 (R): CB 28.994 28.994 27.214 1.780 RESID 39 (R): H 8.111 8.111 7.979 0.132 RESID 40 (Q): N 118.822 118.822 114.792 4.030 RESID 40 (Q): HA 4.335 4.335 4.608 -0.273 RESID 40 (Q): C 174.969 174.969 174.335 0.634 RESID 40 (Q): CA 59.216 59.216 54.306 4.910 RESID 40 (Q): CB 32.661 32.661 32.655 0.006 RESID 40 (Q): H 7.740 7.740 7.924 -0.184 RESID 41 (T): N 110.403 110.403 113.896 -3.493 RESID 41 (T): HA 5.868 5.868 5.181 0.687 RESID 41 (T): C 174.918 174.918 173.276 1.642 RESID 41 (T): CA 62.191 62.191 60.957 1.234 RESID 41 (T): CB 76.145 76.145 70.276 5.869 RESID 41 (T): H 8.192 8.192 8.498 -0.306 RESID 42 (Q): N 113.850 113.850 125.620 -11.770 RESID 42 (Q): HA 4.785 4.785 4.989 -0.204 RESID 42 (Q): C 174.918 174.918 175.245 -0.327 RESID 42 (Q): CA 58.285 58.285 54.812 3.473 RESID 42 (Q): CB 35.073 35.073 31.751 3.322 RESID 42 (Q): H 9.120 9.120 8.490 0.630 RESID 43 (W): N 120.166 120.166 125.550 -5.384 RESID 43 (W): HA 5.119 5.119 4.702 0.417 RESID 43 (W): C 176.115 176.115 177.479 -1.364 RESID 43 (W): CA 62.184 62.184 61.082 1.102 RESID 43 (W): CB 34.495 34.495 31.111 3.384 RESID 43 (W): H 9.019 9.019 9.214 -0.195 RESID 44 (D): N 115.913 115.913 116.723 -0.810 RESID 44 (D): HA 5.113 5.113 4.911 0.202 RESID 44 (D): CA 54.787 54.787 53.885 0.902 RESID 44 (D): CB 43.540 43.540 40.077 3.463 RESID 44 (D): H 7.976 7.976 8.341 -0.365 RESID 46 (P): HA 3.808 3.808 4.447 -0.639 RESID 46 (P): C 175.510 175.510 176.648 -1.138 RESID 46 (P): CA 64.219 64.219 62.587 1.631 RESID 46 (P): CB 33.572 33.572 32.465 1.107 RESID 47 (T): N 112.072 112.072 114.094 -2.022 RESID 47 (T): HA 4.234 4.234 4.001 0.233 RESID 47 (T): C 174.205 174.205 175.091 -0.886 RESID 47 (T): CA 63.797 63.797 61.885 1.912 RESID 47 (T): CB 73.250 73.250 68.970 4.280 RESID 47 (T): H 7.690 7.690 8.088 -0.398 RESID 48 (W): N 123.257 123.257 119.490 3.767 RESID 48 (W): HA 4.404 4.404 4.124 0.280 RESID 48 (W): C 175.934 175.934 176.418 -0.484 RESID 48 (W): CA 60.797 60.797 58.742 2.055 RESID 48 (W): CB 32.345 32.345 28.767 3.578 RESID 48 (W): H 8.480 8.480 7.743 0.737 RESID 49 (E): N 122.782 122.782 118.980 3.802 RESID 49 (E): HA 4.273 4.273 4.548 -0.275 RESID 49 (E): C 175.847 175.847 175.197 0.650 RESID 49 (E): CA 59.213 59.213 55.771 3.442 RESID 49 (E): CB 33.752 33.752 31.046 2.706 RESID 49 (E): H 8.296 8.296 7.945 0.351 RESID 50 (S): N 118.313 118.313 118.517 -0.204 RESID 50 (S): HA 4.613 4.613 4.803 -0.190 RESID 50 (S): CA 47.633 47.633 54.981 -7.348 RESID 50 (S): CB 66.397 66.397 64.075 2.322 RESID 50 (S): H 8.344 8.344 8.447 -0.103 RESID 51 (P): HA 4.400 4.400 4.480 -0.080 RESID 51 (P): C 177.481 177.481 177.800 -0.319 RESID 51 (P): CA 66.571 66.571 62.639 3.932 RESID 51 (P): CB 35.162 35.162 32.733 2.429 RESID 52 (G): N 109.070 109.070 107.589 1.481 RESID 52 (G): C 173.969 173.969 174.998 -1.029 RESID 52 (G): CA 48.147 48.147 46.148 2.000 RESID 52 (G): H 8.345 8.345 8.682 -0.337 RESID 53 (D): N 120.558 120.558 119.234 1.324 RESID 53 (D): HA 4.589 4.589 4.473 0.116 RESID 53 (D): C 176.133 176.133 177.089 -0.956 RESID 53 (D): CA 57.417 57.417 55.500 1.917 RESID 53 (D): CB 44.256 44.256 40.514 3.742 RESID 53 (D): H 8.216 8.216 8.340 -0.124 RESID 54 (D): N 120.383 120.383 121.084 -0.701 RESID 54 (D): HA 4.552 4.552 4.635 -0.083 RESID 54 (D): C 175.904 175.904 175.704 0.200 RESID 54 (D): CA 57.311 57.311 55.090 2.221 RESID 54 (D): CB 44.107 44.107 42.460 1.647 RESID 54 (D): H 8.338 8.338 7.591 0.747 RESID 55 (A): N 124.730 124.730 122.149 2.581 RESID 55 (A): HA 4.383 4.383 4.790 -0.407 RESID 55 (A): C 176.939 176.939 175.755 1.184 RESID 55 (A): CA 55.436 55.436 51.266 4.170 RESID 55 (A): CB 22.413 22.413 19.660 2.753 RESID 55 (A): H 8.153 8.153 8.164 -0.011 N HA C CA CB H RESID 3 (D): 2.371 0.062 -0.299 1.490 3.416 -0.033 RESID 4 (L): 2.860 -0.160 ----- 3.736 ----- 0.720 RESID 7 (P): ----- -0.308 -1.300 2.469 2.436 ----- RESID 8 (S): 1.199 -0.982 ----- 5.537 0.792 -0.098 RESID 11 (A): ----- 0.038 -0.674 1.448 3.352 ----- RESID 12 (A): 4.237 0.054 -1.375 2.652 3.890 0.108 RESID 13 (A): 2.017 0.375 -0.992 0.403 4.532 0.573 RESID 14 (T): 2.096 0.060 -1.781 1.114 3.787 0.670 RESID 15 (I): 3.989 0.348 -0.101 0.349 3.279 0.358 RESID 16 (V): 10.843 -0.103 1.275 3.759 1.997 0.480 RESID 17 (L): 2.507 -0.406 ----- 3.583 1.633 0.143 RESID 19 (P): ----- -0.216 -0.417 2.450 3.230 ----- RESID 20 (N): -2.646 -0.701 -3.159 4.522 1.914 0.194 RESID 21 (W): -1.990 0.450 0.296 4.195 5.443 -0.360 RESID 22 (K): 2.275 0.096 -0.325 4.096 4.242 1.003 RESID 23 (T): -1.595 0.297 0.287 3.653 4.303 -0.147 RESID 24 (A): -0.808 -0.244 -0.765 2.054 3.306 0.310 RESID 25 (R): -4.188 -0.062 1.683 1.740 2.834 -0.495 RESID 26 (D): 4.456 -0.141 ----- 2.640 2.453 0.417 RESID 27 (P): ----- 0.158 0.242 3.726 3.300 ----- RESID 28 (E): -3.804 -0.035 -0.525 3.072 5.172 -0.331 RESID 29 (G): -1.194 ----- 0.720 2.529 ----- 0.686 RESID 30 (K): 4.594 ----- 1.789 5.670 1.582 1.295 RESID 31 (I): -0.877 0.164 0.480 3.912 2.159 -0.005 RESID 32 (Y): -0.833 0.242 -1.156 4.158 3.504 0.040 RESID 33 (Y): -0.655 0.727 0.651 3.856 4.134 -0.049 RESID 34 (Y): 1.148 0.360 -3.334 3.191 6.257 0.907 RESID 35 (H): 2.258 -1.280 2.857 1.647 4.277 -1.990 RESID 36 (V): -0.325 -0.305 0.003 2.389 3.508 -0.111 RESID 37 (I): 0.078 0.185 0.720 0.904 3.695 0.709 RESID 38 (T): 1.575 -0.201 1.877 3.327 3.264 0.857 RESID 39 (R): -4.586 -0.179 0.156 2.460 1.780 0.132 RESID 40 (Q): 4.030 -0.273 0.634 4.910 0.006 -0.184 RESID 41 (T): -3.493 0.687 1.642 1.234 5.869 -0.306 RESID 42 (Q): -11.770 -0.204 -0.327 3.473 3.322 0.630 RESID 43 (W): -5.384 0.417 -1.364 1.102 3.384 -0.195 RESID 44 (D): -0.810 0.202 ----- 0.902 3.463 -0.365 RESID 46 (P): ----- -0.639 -1.138 1.631 1.107 ----- RESID 47 (T): -2.022 0.233 -0.886 1.912 4.280 -0.398 RESID 48 (W): 3.767 0.280 -0.484 2.055 3.578 0.737 RESID 49 (E): 3.802 -0.275 0.650 3.442 2.706 0.351 RESID 50 (S): -0.204 -0.190 ----- -7.348 2.322 -0.103 RESID 51 (P): ----- -0.080 -0.319 3.932 2.429 ----- RESID 52 (G): 1.481 ----- -1.029 2.000 ----- -0.337 RESID 53 (D): 1.324 0.116 -0.956 1.917 3.742 -0.124 RESID 54 (D): -0.701 -0.083 0.200 2.221 1.647 0.747 RESID 55 (A): 2.581 -0.407 1.184 4.170 2.753 -0.011 DATA CS_STAT_INFO N RMS: 3.612 ppm Count: 42 Average Difference: -0.405 +/- 3.633 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 48 Average Difference: 0.018 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 1.239 ppm Count: 42 Average Difference: 0.122 +/- 1.248 ppm DATA CS_STAT_INFO CA RMS: 3.192 ppm Count: 48 Average Difference: -2.539 +/- 1.954 ppm DATA CS_STAT_INFO CB RMS: 3.440 ppm Count: 45 Average Difference: -3.198 +/- 1.280 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 42 Average Difference: -0.140 +/- 0.572 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.407 117.407 116.986 0.421 RESID 2 (S): HA 4.489 4.489 4.568 -0.079 RESID 2 (S): C 176.003 176.003 175.331 0.672 RESID 2 (S): CA 61.265 61.265 60.458 0.807 RESID 2 (S): CB 66.930 66.930 63.470 3.460 RESID 2 (S): H 8.038 8.038 8.281 -0.243 RESID 3 (D): N 122.561 122.561 119.404 3.157 RESID 3 (D): HA 4.589 4.589 4.566 0.023 RESID 3 (D): C 175.831 175.831 176.076 -0.245 RESID 3 (D): CA 57.207 57.207 55.817 1.390 RESID 3 (D): CB 44.183 44.183 40.959 3.224 RESID 3 (D): H 8.506 8.506 8.220 0.286 RESID 4 (L): N 123.656 123.656 121.002 2.654 RESID 4 (L): HA 4.548 4.548 4.745 -0.197 RESID 4 (L): CA 56.089 56.089 52.262 3.827 RESID 4 (L): H 8.187 8.187 7.573 0.614 RESID 7 (P): HA 4.361 4.361 4.603 -0.242 RESID 7 (P): C 175.043 175.043 176.222 -1.179 RESID 7 (P): CA 64.870 64.870 62.191 2.679 RESID 7 (P): CB 35.143 35.143 32.596 2.547 RESID 8 (S): N 116.762 116.762 116.446 0.316 RESID 8 (S): HA 3.925 3.925 4.657 -0.732 RESID 8 (S): CA 60.475 60.475 55.979 4.496 RESID 8 (S): CB 65.096 65.096 62.971 2.125 RESID 8 (S): H 8.302 8.302 8.329 -0.027 RESID 11 (A): HA 4.218 4.218 4.197 0.021 RESID 11 (A): C 178.565 178.565 179.196 -0.631 RESID 11 (A): CA 55.637 55.637 54.073 1.564 RESID 11 (A): CB 21.863 21.863 18.522 3.341 RESID 12 (A): N 125.155 125.155 121.077 4.078 RESID 12 (A): HA 4.247 4.247 4.176 0.071 RESID 12 (A): C 177.718 177.718 179.064 -1.346 RESID 12 (A): CA 56.529 56.529 53.892 2.637 RESID 12 (A): CB 22.033 22.033 18.144 3.889 RESID 12 (A): H 8.596 8.596 8.433 0.163 RESID 13 (A): N 122.474 122.474 119.909 2.565 RESID 13 (A): HA 4.387 4.387 3.978 0.409 RESID 13 (A): C 177.521 177.521 178.426 -0.905 RESID 13 (A): CA 55.079 55.079 54.738 0.341 RESID 13 (A): CB 22.732 22.732 18.164 4.568 RESID 13 (A): H 8.117 8.117 7.629 0.488 RESID 14 (T): N 114.271 114.271 112.282 1.989 RESID 14 (T): HA 4.196 4.196 4.236 -0.040 RESID 14 (T): C 174.319 174.319 176.166 -1.847 RESID 14 (T): CA 65.631 65.631 64.450 1.181 RESID 14 (T): CB 72.638 72.638 68.900 3.739 RESID 14 (T): H 8.202 8.202 7.528 0.674 RESID 15 (I): N 125.881 125.881 121.823 4.058 RESID 15 (I): HA 4.139 4.139 3.747 0.392 RESID 15 (I): C 175.396 175.396 175.422 -0.026 RESID 15 (I): CA 64.025 64.025 63.861 0.164 RESID 15 (I): CB 41.834 41.834 38.501 3.333 RESID 15 (I): H 8.149 8.149 7.791 0.358 RESID 16 (V): N 128.849 128.849 117.431 11.418 RESID 16 (V): HA 4.104 4.104 4.300 -0.196 RESID 16 (V): C 175.476 175.476 174.105 1.371 RESID 16 (V): CA 65.134 65.134 61.653 3.481 RESID 16 (V): CB 35.473 35.473 33.983 1.490 RESID 16 (V): H 8.453 8.453 7.855 0.598 RESID 17 (L): N 128.264 128.264 126.008 2.256 RESID 17 (L): HA 4.587 4.587 5.041 -0.454 RESID 17 (L): CA 55.193 55.193 51.276 3.917 RESID 17 (L): CB 45.309 45.309 44.971 0.338 RESID 17 (L): H 8.538 8.538 8.555 -0.017 RESID 19 (P): HA 4.200 4.200 4.255 -0.055 RESID 19 (P): C 176.905 176.905 177.390 -0.485 RESID 19 (P): CA 66.913 66.913 64.391 2.522 RESID 19 (P): CB 35.066 35.066 31.937 3.129 RESID 20 (N): N 111.422 111.422 114.161 -2.739 RESID 20 (N): HA 3.984 3.984 4.596 -0.612 RESID 20 (N): C 172.258 172.258 175.152 -2.894 RESID 20 (N): CA 58.148 58.148 53.465 4.683 RESID 20 (N): CB 39.841 39.841 37.782 2.058 RESID 20 (N): H 8.543 8.543 8.333 0.210 RESID 21 (W): N 117.593 117.593 119.576 -1.983 RESID 21 (W): HA 5.082 5.082 4.473 0.609 RESID 21 (W): C 175.610 175.610 175.375 0.235 RESID 21 (W): CA 60.096 60.096 56.356 3.740 RESID 21 (W): CB 34.695 34.695 29.232 5.463 RESID 21 (W): H 7.400 7.400 7.836 -0.436 RESID 22 (K): N 121.362 121.362 118.781 2.581 RESID 22 (K): HA 4.532 4.532 4.258 0.274 RESID 22 (K): C 174.616 174.616 174.727 -0.111 RESID 22 (K): CA 57.332 57.332 53.390 3.942 RESID 22 (K): CB 40.444 40.444 36.687 3.757 RESID 22 (K): H 9.007 9.007 7.742 1.265 RESID 23 (T): N 108.761 108.761 111.389 -2.628 RESID 23 (T): HA 4.986 4.986 4.450 0.536 RESID 23 (T): C 173.623 173.623 173.469 0.154 RESID 23 (T): CA 62.791 62.791 59.771 3.020 RESID 23 (T): CB 74.679 74.679 69.604 5.075 RESID 23 (T): H 7.757 7.757 7.995 -0.238 RESID 24 (A): N 124.455 124.455 127.682 -3.227 RESID 24 (A): HA 4.332 4.332 4.544 -0.212 RESID 24 (A): C 173.702 173.702 174.286 -0.584 RESID 24 (A): CA 53.620 53.620 51.214 2.406 RESID 24 (A): CB 24.927 24.927 21.863 3.064 RESID 24 (A): H 8.352 8.352 7.799 0.553 RESID 25 (R): N 115.144 115.144 117.908 -2.764 RESID 25 (R): HA 5.339 5.339 5.130 0.209 RESID 25 (R): C 176.810 176.810 175.360 1.450 RESID 25 (R): CA 56.600 56.600 54.668 1.932 RESID 25 (R): CB 36.731 36.731 33.169 3.562 RESID 25 (R): H 7.882 7.882 8.283 -0.401 RESID 26 (D): N 126.595 126.595 121.908 4.687 RESID 26 (D): HA 4.951 4.951 4.819 0.132 RESID 26 (D): CA 55.811 55.811 54.379 1.432 RESID 26 (D): CB 43.672 43.672 40.799 2.873 RESID 26 (D): H 9.402 9.402 8.976 0.426 RESID 27 (P): HA 4.398 4.398 4.195 0.203 RESID 27 (P): C 177.645 177.645 176.862 0.783 RESID 27 (P): CA 68.772 68.772 64.997 3.775 RESID 27 (P): CB 35.111 35.111 31.941 3.170 RESID 28 (E): N 115.064 115.064 117.567 -2.503 RESID 28 (E): HA 4.434 4.434 4.405 0.029 RESID 28 (E): C 176.259 176.259 176.972 -0.713 RESID 28 (E): CA 58.837 58.837 55.804 3.033 RESID 28 (E): CB 33.536 33.536 28.289 5.247 RESID 28 (E): H 7.970 7.970 8.016 -0.046 RESID 29 (G): N 107.797 107.797 108.561 -0.764 RESID 29 (G): C 175.283 175.283 174.028 1.255 RESID 29 (G): CA 48.501 48.501 45.837 2.664 RESID 29 (G): H 8.445 8.445 7.855 0.590 RESID 30 (K): N 124.471 124.471 120.270 4.201 RESID 30 (K): C 176.712 176.712 175.283 1.429 RESID 30 (K): CA 60.736 60.736 56.196 4.540 RESID 30 (K): CB 35.661 35.661 33.395 2.266 RESID 30 (K): H 9.011 9.011 7.822 1.189 RESID 31 (I): N 125.370 125.370 125.660 -0.290 RESID 31 (I): HA 4.790 4.790 4.428 0.362 RESID 31 (I): C 174.765 174.765 174.275 0.490 RESID 31 (I): CA 64.312 64.312 59.885 4.427 RESID 31 (I): CB 42.514 42.514 40.260 2.254 RESID 31 (I): H 8.425 8.425 8.477 -0.052 RESID 32 (Y): N 121.507 121.507 124.042 -2.535 RESID 32 (Y): HA 4.910 4.910 5.331 -0.421 RESID 32 (Y): C 170.944 170.944 173.052 -2.108 RESID 32 (Y): CA 58.548 58.548 55.500 3.048 RESID 32 (Y): CB 42.647 42.647 40.286 2.361 RESID 32 (Y): H 8.673 8.673 8.723 -0.050 RESID 33 (Y): N 116.433 116.433 117.502 -1.069 RESID 33 (Y): HA 5.415 5.415 5.093 0.322 RESID 33 (Y): C 175.515 175.515 175.302 0.213 RESID 33 (Y): CA 59.550 59.550 56.841 2.709 RESID 33 (Y): CB 45.035 45.035 42.252 2.783 RESID 33 (Y): H 8.700 8.700 8.679 0.021 RESID 34 (Y): N 117.980 117.980 119.067 -1.087 RESID 34 (Y): HA 6.018 6.018 5.889 0.129 RESID 34 (Y): C 171.057 171.057 174.103 -3.046 RESID 34 (Y): CA 58.465 58.465 55.515 2.950 RESID 34 (Y): CB 46.750 46.750 40.970 5.780 RESID 34 (Y): H 9.324 9.324 8.721 0.603 RESID 35 (H): N 124.333 124.333 121.739 2.594 RESID 35 (H): HA 3.878 3.878 5.185 -1.307 RESID 35 (H): C 178.739 178.739 175.649 3.090 RESID 35 (H): CA 57.747 57.747 55.810 1.937 RESID 35 (H): CB 35.302 35.302 31.683 3.619 RESID 35 (H): H 7.704 7.704 9.792 -2.088 RESID 36 (V): N 123.002 123.002 122.913 0.089 RESID 36 (V): HA 3.753 3.753 4.025 -0.272 RESID 36 (V): C 176.638 176.638 176.946 -0.308 RESID 36 (V): CA 67.697 67.697 65.113 2.584 RESID 36 (V): CB 35.060 35.060 31.987 3.073 RESID 36 (V): H 8.559 8.559 8.592 -0.033 RESID 37 (I): N 120.608 120.608 120.088 0.520 RESID 37 (I): HA 4.194 4.194 3.928 0.266 RESID 37 (I): C 178.269 178.269 177.527 0.742 RESID 37 (I): CA 65.546 65.546 64.330 1.216 RESID 37 (I): CB 41.259 41.259 37.665 3.594 RESID 37 (I): H 8.904 8.904 8.405 0.499 RESID 38 (T): N 112.000 112.000 110.617 1.383 RESID 38 (T): HA 4.014 4.014 4.202 -0.188 RESID 38 (T): C 176.608 176.608 174.616 1.992 RESID 38 (T): CA 66.181 66.181 62.653 3.528 RESID 38 (T): CB 72.340 72.340 69.404 2.936 RESID 38 (T): H 8.942 8.942 7.982 0.960 RESID 39 (R): N 113.683 113.683 117.431 -3.748 RESID 39 (R): HA 4.019 4.019 4.239 -0.220 RESID 39 (R): C 174.659 174.659 174.549 0.110 RESID 39 (R): CA 59.924 59.924 57.205 2.719 RESID 39 (R): CB 28.994 28.994 27.063 1.931 RESID 39 (R): H 8.111 8.111 7.912 0.199 RESID 40 (Q): N 118.822 118.822 115.308 3.514 RESID 40 (Q): HA 4.335 4.335 4.646 -0.311 RESID 40 (Q): C 174.969 174.969 174.794 0.175 RESID 40 (Q): CA 59.216 59.216 54.536 4.679 RESID 40 (Q): CB 32.661 32.661 32.547 0.114 RESID 40 (Q): H 7.740 7.740 7.853 -0.113 RESID 41 (T): N 110.403 110.403 114.967 -4.564 RESID 41 (T): HA 5.868 5.868 5.646 0.222 RESID 41 (T): C 174.918 174.918 173.144 1.774 RESID 41 (T): CA 62.191 62.191 60.760 1.431 RESID 41 (T): CB 76.145 76.145 70.527 5.618 RESID 41 (T): H 8.192 8.192 8.539 -0.347 RESID 42 (Q): N 113.850 113.850 125.960 -12.110 RESID 42 (Q): HA 4.785 4.785 4.903 -0.118 RESID 42 (Q): C 174.918 174.918 173.844 1.074 RESID 42 (Q): CA 58.285 58.285 54.643 3.642 RESID 42 (Q): CB 35.073 35.073 31.154 3.919 RESID 42 (Q): H 9.120 9.120 8.716 0.404 RESID 43 (W): N 120.166 120.166 126.401 -6.235 RESID 43 (W): HA 5.119 5.119 4.899 0.220 RESID 43 (W): C 176.115 176.115 175.726 0.389 RESID 43 (W): CA 62.184 62.184 60.041 2.143 RESID 43 (W): CB 34.495 34.495 30.279 4.216 RESID 43 (W): H 9.019 9.019 8.878 0.141 RESID 44 (D): N 115.913 115.913 119.511 -3.598 RESID 44 (D): HA 5.113 5.113 4.651 0.462 RESID 44 (D): CA 54.787 54.787 54.273 0.513 RESID 44 (D): CB 43.540 43.540 40.811 2.729 RESID 44 (D): H 7.976 7.976 8.490 -0.514 RESID 46 (P): HA 3.808 3.808 4.384 -0.576 RESID 46 (P): C 175.510 175.510 176.473 -0.963 RESID 46 (P): CA 64.219 64.219 62.539 1.680 RESID 46 (P): CB 33.572 33.572 32.479 1.093 RESID 47 (T): N 112.072 112.072 114.446 -2.374 RESID 47 (T): HA 4.234 4.234 4.138 0.096 RESID 47 (T): C 174.205 174.205 176.163 -1.958 RESID 47 (T): CA 63.797 63.797 61.736 2.061 RESID 47 (T): CB 73.250 73.250 69.753 3.497 RESID 47 (T): H 7.690 7.690 8.324 -0.634 RESID 48 (W): N 123.257 123.257 121.110 2.147 RESID 48 (W): HA 4.404 4.404 4.350 0.054 RESID 48 (W): C 175.934 175.934 176.124 -0.190 RESID 48 (W): CA 60.797 60.797 59.487 1.310 RESID 48 (W): CB 32.345 32.345 29.824 2.521 RESID 48 (W): H 8.480 8.480 8.343 0.137 RESID 49 (E): N 122.782 122.782 119.271 3.511 RESID 49 (E): HA 4.273 4.273 4.360 -0.087 RESID 49 (E): C 175.847 175.847 175.449 0.398 RESID 49 (E): CA 59.213 59.213 55.583 3.630 RESID 49 (E): CB 33.752 33.752 30.759 2.993 RESID 49 (E): H 8.296 8.296 8.008 0.288 RESID 50 (S): N 118.313 118.313 121.642 -3.329 RESID 50 (S): HA 4.613 4.613 4.778 -0.165 RESID 50 (S): CA 47.633 47.633 55.099 -7.466 RESID 50 (S): CB 66.397 66.397 63.843 2.554 RESID 50 (S): H 8.344 8.344 8.217 0.127 RESID 51 (P): HA 4.400 4.400 4.453 -0.053 RESID 51 (P): C 177.481 177.481 178.031 -0.550 RESID 51 (P): CA 66.571 66.571 62.537 4.034 RESID 51 (P): CB 35.162 35.162 32.638 2.524 RESID 52 (G): N 109.070 109.070 107.465 1.605 RESID 52 (G): C 173.969 173.969 174.819 -0.850 RESID 52 (G): CA 48.147 48.147 46.235 1.912 RESID 52 (G): H 8.345 8.345 8.624 -0.279 RESID 53 (D): N 120.558 120.558 120.353 0.205 RESID 53 (D): HA 4.589 4.589 4.515 0.074 RESID 53 (D): C 176.133 176.133 176.719 -0.586 RESID 53 (D): CA 57.417 57.417 55.566 1.851 RESID 53 (D): CB 44.256 44.256 40.905 3.351 RESID 53 (D): H 8.216 8.216 8.533 -0.317 RESID 54 (D): N 120.383 120.383 119.399 0.984 RESID 54 (D): HA 4.552 4.552 4.582 -0.030 RESID 54 (D): C 175.904 175.904 175.574 0.330 RESID 54 (D): CA 57.311 57.311 54.638 2.673 RESID 54 (D): CB 44.107 44.107 42.498 1.609 RESID 54 (D): H 8.338 8.338 7.552 0.786 RESID 55 (A): N 124.730 124.730 122.699 2.031 RESID 55 (A): HA 4.383 4.383 4.741 -0.358 RESID 55 (A): C 176.939 176.939 175.707 1.232 RESID 55 (A): CA 55.436 55.436 51.454 3.982 RESID 55 (A): CB 22.413 22.413 20.122 2.291 RESID 55 (A): H 8.153 8.153 8.204 -0.051 N HA C CA CB H RESID 3 (D): 3.157 0.023 -0.245 1.390 3.224 0.286 RESID 4 (L): 2.654 -0.197 ----- 3.827 ----- 0.614 RESID 7 (P): ----- -0.242 -1.179 2.679 2.547 ----- RESID 8 (S): 0.316 -0.732 ----- 4.496 2.125 -0.027 RESID 11 (A): ----- 0.021 -0.631 1.564 3.341 ----- RESID 12 (A): 4.078 0.071 -1.346 2.637 3.889 0.163 RESID 13 (A): 2.565 0.409 -0.905 0.341 4.568 0.488 RESID 14 (T): 1.989 -0.040 -1.847 1.181 3.739 0.674 RESID 15 (I): 4.058 0.392 -0.026 0.164 3.333 0.358 RESID 16 (V): 11.418 -0.196 1.371 3.481 1.490 0.598 RESID 17 (L): 2.256 -0.454 ----- 3.917 0.338 -0.017 RESID 19 (P): ----- -0.055 -0.485 2.522 3.129 ----- RESID 20 (N): -2.739 -0.612 -2.894 4.683 2.058 0.210 RESID 21 (W): -1.983 0.609 0.235 3.740 5.463 -0.436 RESID 22 (K): 2.581 0.274 -0.111 3.942 3.757 1.265 RESID 23 (T): -2.628 0.536 0.154 3.020 5.075 -0.238 RESID 24 (A): -3.227 -0.212 -0.584 2.406 3.064 0.553 RESID 25 (R): -2.764 0.209 1.450 1.932 3.562 -0.401 RESID 26 (D): 4.687 0.132 ----- 1.432 2.873 0.426 RESID 27 (P): ----- 0.203 0.783 3.775 3.170 ----- RESID 28 (E): -2.503 0.029 -0.713 3.033 5.247 -0.046 RESID 29 (G): -0.764 ----- 1.255 2.664 ----- 0.590 RESID 30 (K): 4.201 ----- 1.429 4.540 2.266 1.189 RESID 31 (I): -0.290 0.362 0.490 4.427 2.254 -0.052 RESID 32 (Y): -2.535 -0.421 -2.108 3.048 2.361 -0.050 RESID 33 (Y): -1.069 0.322 0.213 2.709 2.783 0.021 RESID 34 (Y): -1.087 0.129 -3.046 2.950 5.780 0.603 RESID 35 (H): 2.594 -1.307 3.090 1.937 3.619 -2.088 RESID 36 (V): 0.089 -0.272 -0.308 2.584 3.073 -0.033 RESID 37 (I): 0.520 0.266 0.742 1.216 3.594 0.499 RESID 38 (T): 1.383 -0.188 1.992 3.528 2.936 0.960 RESID 39 (R): -3.748 -0.220 0.110 2.719 1.931 0.199 RESID 40 (Q): 3.514 -0.311 0.175 4.679 0.114 -0.113 RESID 41 (T): -4.564 0.222 1.774 1.431 5.618 -0.347 RESID 42 (Q): -12.110 -0.118 1.074 3.642 3.919 0.404 RESID 43 (W): -6.235 0.220 0.389 2.143 4.216 0.141 RESID 44 (D): -3.598 0.462 ----- 0.513 2.729 -0.514 RESID 46 (P): ----- -0.576 -0.963 1.680 1.093 ----- RESID 47 (T): -2.374 0.096 -1.958 2.061 3.497 -0.634 RESID 48 (W): 2.147 0.054 -0.190 1.310 2.521 0.137 RESID 49 (E): 3.511 -0.087 0.398 3.630 2.993 0.288 RESID 50 (S): -3.329 -0.165 ----- -7.466 2.554 0.127 RESID 51 (P): ----- -0.053 -0.550 4.034 2.524 ----- RESID 52 (G): 1.605 ----- -0.850 1.912 ----- -0.279 RESID 53 (D): 0.205 0.074 -0.586 1.851 3.351 -0.317 RESID 54 (D): 0.984 -0.030 0.330 2.673 1.609 0.786 RESID 55 (A): 2.031 -0.358 1.232 3.982 2.291 -0.051 DATA CS_STAT_INFO N RMS: 3.750 ppm Count: 42 Average Difference: -0.129 +/- 3.794 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 48 Average Difference: 0.011 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 1.260 ppm Count: 42 Average Difference: 0.052 +/- 1.275 ppm DATA CS_STAT_INFO CA RMS: 3.080 ppm Count: 48 Average Difference: -2.445 +/- 1.893 ppm DATA CS_STAT_INFO CB RMS: 3.324 ppm Count: 45 Average Difference: -3.091 +/- 1.237 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 42 Average Difference: -0.136 +/- 0.565 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.407 117.407 118.634 -1.227 RESID 2 (S): HA 4.489 4.489 4.403 0.086 RESID 2 (S): C 176.003 176.003 175.203 0.800 RESID 2 (S): CA 61.265 61.265 60.211 1.054 RESID 2 (S): CB 66.930 66.930 62.815 4.115 RESID 2 (S): H 8.038 8.038 8.516 -0.478 RESID 3 (D): N 122.561 122.561 118.201 4.360 RESID 3 (D): HA 4.589 4.589 4.575 0.014 RESID 3 (D): C 175.831 175.831 176.156 -0.325 RESID 3 (D): CA 57.207 57.207 55.687 1.520 RESID 3 (D): CB 44.183 44.183 40.970 3.213 RESID 3 (D): H 8.506 8.506 8.131 0.375 RESID 4 (L): N 123.656 123.656 121.749 1.907 RESID 4 (L): HA 4.548 4.548 4.820 -0.272 RESID 4 (L): CA 56.089 56.089 51.725 4.364 RESID 4 (L): H 8.187 8.187 7.669 0.518 RESID 7 (P): HA 4.361 4.361 4.579 -0.218 RESID 7 (P): C 175.043 175.043 176.278 -1.235 RESID 7 (P): CA 64.870 64.870 62.244 2.626 RESID 7 (P): CB 35.143 35.143 32.537 2.606 RESID 8 (S): N 116.762 116.762 116.891 -0.129 RESID 8 (S): HA 3.925 3.925 4.740 -0.815 RESID 8 (S): CA 60.475 60.475 56.172 4.303 RESID 8 (S): CB 65.096 65.096 62.994 2.102 RESID 8 (S): H 8.302 8.302 8.343 -0.041 RESID 11 (A): HA 4.218 4.218 4.119 0.099 RESID 11 (A): C 178.565 178.565 179.629 -1.064 RESID 11 (A): CA 55.637 55.637 54.561 1.076 RESID 11 (A): CB 21.863 21.863 18.396 3.467 RESID 12 (A): N 125.155 125.155 120.617 4.538 RESID 12 (A): HA 4.247 4.247 4.175 0.072 RESID 12 (A): C 177.718 177.718 179.222 -1.504 RESID 12 (A): CA 56.529 56.529 53.939 2.590 RESID 12 (A): CB 22.033 22.033 18.092 3.941 RESID 12 (A): H 8.596 8.596 8.500 0.096 RESID 13 (A): N 122.474 122.474 120.202 2.272 RESID 13 (A): HA 4.387 4.387 3.991 0.396 RESID 13 (A): C 177.521 177.521 178.276 -0.755 RESID 13 (A): CA 55.079 55.079 54.450 0.628 RESID 13 (A): CB 22.732 22.732 18.390 4.342 RESID 13 (A): H 8.117 8.117 7.459 0.658 RESID 14 (T): N 114.271 114.271 111.253 3.018 RESID 14 (T): HA 4.196 4.196 4.138 0.058 RESID 14 (T): C 174.319 174.319 175.446 -1.127 RESID 14 (T): CA 65.631 65.631 64.305 1.327 RESID 14 (T): CB 72.638 72.638 69.121 3.518 RESID 14 (T): H 8.202 8.202 7.487 0.715 RESID 15 (I): N 125.881 125.881 120.732 5.149 RESID 15 (I): HA 4.139 4.139 4.020 0.119 RESID 15 (I): C 175.396 175.396 175.667 -0.271 RESID 15 (I): CA 64.025 64.025 61.519 2.506 RESID 15 (I): CB 41.834 41.834 38.814 3.020 RESID 15 (I): H 8.149 8.149 7.627 0.522 RESID 16 (V): N 128.849 128.849 119.938 8.911 RESID 16 (V): HA 4.104 4.104 4.015 0.089 RESID 16 (V): C 175.476 175.476 174.970 0.506 RESID 16 (V): CA 65.134 65.134 63.591 1.543 RESID 16 (V): CB 35.473 35.473 31.666 3.807 RESID 16 (V): H 8.453 8.453 8.044 0.409 RESID 17 (L): N 128.264 128.264 127.125 1.139 RESID 17 (L): HA 4.587 4.587 4.521 0.066 RESID 17 (L): CA 55.193 55.193 51.582 3.611 RESID 17 (L): CB 45.309 45.309 44.577 0.732 RESID 17 (L): H 8.538 8.538 8.295 0.243 RESID 19 (P): HA 4.200 4.200 4.315 -0.115 RESID 19 (P): C 176.905 176.905 177.146 -0.241 RESID 19 (P): CA 66.913 66.913 64.596 2.317 RESID 19 (P): CB 35.066 35.066 31.926 3.140 RESID 20 (N): N 111.422 111.422 114.616 -3.194 RESID 20 (N): HA 3.984 3.984 4.567 -0.583 RESID 20 (N): C 172.258 172.258 175.002 -2.744 RESID 20 (N): CA 58.148 58.148 53.306 4.842 RESID 20 (N): CB 39.841 39.841 37.885 1.956 RESID 20 (N): H 8.543 8.543 8.315 0.228 RESID 21 (W): N 117.593 117.593 120.335 -2.742 RESID 21 (W): HA 5.082 5.082 4.389 0.693 RESID 21 (W): C 175.610 175.610 175.469 0.141 RESID 21 (W): CA 60.096 60.096 57.399 2.697 RESID 21 (W): CB 34.695 34.695 30.236 4.459 RESID 21 (W): H 7.400 7.400 7.785 -0.385 RESID 22 (K): N 121.362 121.362 118.961 2.401 RESID 22 (K): HA 4.532 4.532 4.007 0.525 RESID 22 (K): C 174.616 174.616 174.547 0.069 RESID 22 (K): CA 57.332 57.332 53.426 3.906 RESID 22 (K): CB 40.444 40.444 35.979 4.465 RESID 22 (K): H 9.007 9.007 7.826 1.181 RESID 23 (T): N 108.761 108.761 111.391 -2.630 RESID 23 (T): HA 4.986 4.986 4.885 0.101 RESID 23 (T): C 173.623 173.623 173.394 0.229 RESID 23 (T): CA 62.791 62.791 60.014 2.777 RESID 23 (T): CB 74.679 74.679 69.979 4.700 RESID 23 (T): H 7.757 7.757 7.892 -0.135 RESID 24 (A): N 124.455 124.455 126.728 -2.273 RESID 24 (A): HA 4.332 4.332 4.518 -0.186 RESID 24 (A): C 173.702 173.702 173.884 -0.182 RESID 24 (A): CA 53.620 53.620 50.962 2.658 RESID 24 (A): CB 24.927 24.927 22.059 2.868 RESID 24 (A): H 8.352 8.352 8.189 0.163 RESID 25 (R): N 115.144 115.144 119.480 -4.336 RESID 25 (R): HA 5.339 5.339 4.881 0.458 RESID 25 (R): C 176.810 176.810 175.447 1.363 RESID 25 (R): CA 56.600 56.600 54.556 2.044 RESID 25 (R): CB 36.731 36.731 33.439 3.292 RESID 25 (R): H 7.882 7.882 8.287 -0.405 RESID 26 (D): N 126.595 126.595 124.475 2.120 RESID 26 (D): HA 4.951 4.951 5.153 -0.202 RESID 26 (D): CA 55.811 55.811 51.909 3.902 RESID 26 (D): CB 43.672 43.672 40.946 2.726 RESID 26 (D): H 9.402 9.402 8.922 0.480 RESID 27 (P): HA 4.398 4.398 4.441 -0.043 RESID 27 (P): C 177.645 177.645 176.650 0.995 RESID 27 (P): CA 68.772 68.772 64.477 4.295 RESID 27 (P): CB 35.111 35.111 31.817 3.294 RESID 28 (E): N 115.064 115.064 118.207 -3.143 RESID 28 (E): HA 4.434 4.434 4.508 -0.074 RESID 28 (E): C 176.259 176.259 176.970 -0.711 RESID 28 (E): CA 58.837 58.837 55.324 3.513 RESID 28 (E): CB 33.536 33.536 28.086 5.450 RESID 28 (E): H 7.970 7.970 7.894 0.076 RESID 29 (G): N 107.797 107.797 108.107 -0.310 RESID 29 (G): C 175.283 175.283 174.696 0.587 RESID 29 (G): CA 48.501 48.501 46.184 2.317 RESID 29 (G): H 8.445 8.445 7.814 0.631 RESID 30 (K): N 124.471 124.471 120.639 3.832 RESID 30 (K): C 176.712 176.712 175.033 1.679 RESID 30 (K): CA 60.736 60.736 54.463 6.273 RESID 30 (K): CB 35.661 35.661 34.140 1.521 RESID 30 (K): H 9.011 9.011 8.636 0.375 RESID 31 (I): N 125.370 125.370 123.636 1.734 RESID 31 (I): HA 4.790 4.790 4.148 0.642 RESID 31 (I): C 174.765 174.765 174.303 0.462 RESID 31 (I): CA 64.312 64.312 59.266 5.046 RESID 31 (I): CB 42.514 42.514 40.380 2.135 RESID 31 (I): H 8.425 8.425 8.589 -0.164 RESID 32 (Y): N 121.507 121.507 123.421 -1.914 RESID 32 (Y): HA 4.910 4.910 4.785 0.125 RESID 32 (Y): C 170.944 170.944 172.638 -1.694 RESID 32 (Y): CA 58.548 58.548 55.132 3.417 RESID 32 (Y): CB 42.647 42.647 39.616 3.031 RESID 32 (Y): H 8.673 8.673 8.302 0.371 RESID 33 (Y): N 116.433 116.433 115.984 0.449 RESID 33 (Y): HA 5.415 5.415 5.393 0.022 RESID 33 (Y): C 175.515 175.515 175.171 0.344 RESID 33 (Y): CA 59.550 59.550 55.899 3.651 RESID 33 (Y): CB 45.035 45.035 42.158 2.877 RESID 33 (Y): H 8.700 8.700 8.919 -0.219 RESID 34 (Y): N 117.980 117.980 116.138 1.842 RESID 34 (Y): HA 6.018 6.018 5.649 0.369 RESID 34 (Y): C 171.057 171.057 174.360 -3.303 RESID 34 (Y): CA 58.465 58.465 55.855 2.610 RESID 34 (Y): CB 46.750 46.750 40.979 5.771 RESID 34 (Y): H 9.324 9.324 9.057 0.267 RESID 35 (H): N 124.333 124.333 123.038 1.295 RESID 35 (H): HA 3.878 3.878 5.030 -1.152 RESID 35 (H): C 178.739 178.739 175.884 2.855 RESID 35 (H): CA 57.747 57.747 55.007 2.740 RESID 35 (H): CB 35.302 35.302 31.747 3.555 RESID 35 (H): H 7.704 7.704 9.428 -1.724 RESID 36 (V): N 123.002 123.002 124.423 -1.421 RESID 36 (V): HA 3.753 3.753 4.004 -0.251 RESID 36 (V): C 176.638 176.638 177.386 -0.748 RESID 36 (V): CA 67.697 67.697 65.632 2.065 RESID 36 (V): CB 35.060 35.060 31.423 3.637 RESID 36 (V): H 8.559 8.559 8.795 -0.236 RESID 37 (I): N 120.608 120.608 122.582 -1.974 RESID 37 (I): HA 4.194 4.194 3.848 0.346 RESID 37 (I): C 178.269 178.269 177.464 0.805 RESID 37 (I): CA 65.546 65.546 64.662 0.884 RESID 37 (I): CB 41.259 41.259 37.493 3.766 RESID 37 (I): H 8.904 8.904 8.303 0.601 RESID 38 (T): N 112.000 112.000 109.279 2.721 RESID 38 (T): HA 4.014 4.014 4.273 -0.259 RESID 38 (T): C 176.608 176.608 174.859 1.749 RESID 38 (T): CA 66.181 66.181 62.384 3.797 RESID 38 (T): CB 72.340 72.340 69.495 2.845 RESID 38 (T): H 8.942 8.942 7.939 1.003 RESID 39 (R): N 113.683 113.683 117.902 -4.219 RESID 39 (R): HA 4.019 4.019 4.136 -0.117 RESID 39 (R): C 174.659 174.659 174.932 -0.273 RESID 39 (R): CA 59.924 59.924 57.285 2.639 RESID 39 (R): CB 28.994 28.994 27.119 1.875 RESID 39 (R): H 8.111 8.111 8.141 -0.030 RESID 40 (Q): N 118.822 118.822 116.852 1.970 RESID 40 (Q): HA 4.335 4.335 4.628 -0.293 RESID 40 (Q): C 174.969 174.969 174.167 0.802 RESID 40 (Q): CA 59.216 59.216 53.923 5.293 RESID 40 (Q): CB 32.661 32.661 33.283 -0.622 RESID 40 (Q): H 7.740 7.740 7.823 -0.083 RESID 41 (T): N 110.403 110.403 115.032 -4.629 RESID 41 (T): HA 5.868 5.868 5.220 0.648 RESID 41 (T): C 174.918 174.918 172.721 2.197 RESID 41 (T): CA 62.191 62.191 60.981 1.210 RESID 41 (T): CB 76.145 76.145 70.437 5.708 RESID 41 (T): H 8.192 8.192 8.460 -0.268 RESID 42 (Q): N 113.850 113.850 125.682 -11.832 RESID 42 (Q): HA 4.785 4.785 5.059 -0.274 RESID 42 (Q): C 174.918 174.918 174.697 0.221 RESID 42 (Q): CA 58.285 58.285 54.786 3.499 RESID 42 (Q): CB 35.073 35.073 31.570 3.503 RESID 42 (Q): H 9.120 9.120 8.911 0.209 RESID 43 (W): N 120.166 120.166 126.752 -6.586 RESID 43 (W): HA 5.119 5.119 4.968 0.151 RESID 43 (W): C 176.115 176.115 177.590 -1.475 RESID 43 (W): CA 62.184 62.184 59.968 2.216 RESID 43 (W): CB 34.495 34.495 29.988 4.507 RESID 43 (W): H 9.019 9.019 9.223 -0.204 RESID 44 (D): N 115.913 115.913 117.170 -1.257 RESID 44 (D): HA 5.113 5.113 4.912 0.201 RESID 44 (D): CA 54.787 54.787 53.834 0.953 RESID 44 (D): CB 43.540 43.540 40.163 3.377 RESID 44 (D): H 7.976 7.976 8.269 -0.293 RESID 46 (P): HA 3.808 3.808 4.344 -0.536 RESID 46 (P): C 175.510 175.510 176.233 -0.723 RESID 46 (P): CA 64.219 64.219 63.245 0.974 RESID 46 (P): CB 33.572 33.572 32.370 1.202 RESID 47 (T): N 112.072 112.072 114.470 -2.398 RESID 47 (T): HA 4.234 4.234 4.190 0.044 RESID 47 (T): C 174.205 174.205 175.585 -1.380 RESID 47 (T): CA 63.797 63.797 59.788 4.009 RESID 47 (T): CB 73.250 73.250 69.766 3.484 RESID 47 (T): H 7.690 7.690 8.262 -0.572 RESID 48 (W): N 123.257 123.257 121.473 1.784 RESID 48 (W): HA 4.404 4.404 4.241 0.163 RESID 48 (W): C 175.934 175.934 175.298 0.636 RESID 48 (W): CA 60.797 60.797 59.370 1.427 RESID 48 (W): CB 32.345 32.345 29.253 3.092 RESID 48 (W): H 8.480 8.480 8.140 0.340 RESID 49 (E): N 122.782 122.782 117.787 4.995 RESID 49 (E): HA 4.273 4.273 4.246 0.027 RESID 49 (E): C 175.847 175.847 175.044 0.803 RESID 49 (E): CA 59.213 59.213 55.397 3.816 RESID 49 (E): CB 33.752 33.752 31.198 2.554 RESID 49 (E): H 8.296 8.296 7.870 0.426 RESID 50 (S): N 118.313 118.313 119.343 -1.030 RESID 50 (S): HA 4.613 4.613 4.806 -0.193 RESID 50 (S): CA 47.633 47.633 55.637 -8.004 RESID 50 (S): CB 66.397 66.397 63.717 2.680 RESID 50 (S): H 8.344 8.344 8.360 -0.016 RESID 51 (P): HA 4.400 4.400 4.434 -0.034 RESID 51 (P): C 177.481 177.481 178.192 -0.711 RESID 51 (P): CA 66.571 66.571 62.540 4.031 RESID 51 (P): CB 35.162 35.162 32.422 2.740 RESID 52 (G): N 109.070 109.070 107.079 1.991 RESID 52 (G): C 173.969 173.969 175.303 -1.334 RESID 52 (G): CA 48.147 48.147 46.051 2.096 RESID 52 (G): H 8.345 8.345 8.560 -0.215 RESID 53 (D): N 120.558 120.558 120.748 -0.190 RESID 53 (D): HA 4.589 4.589 4.440 0.149 RESID 53 (D): C 176.133 176.133 177.022 -0.889 RESID 53 (D): CA 57.417 57.417 56.020 1.397 RESID 53 (D): CB 44.256 44.256 41.001 3.255 RESID 53 (D): H 8.216 8.216 8.352 -0.136 RESID 54 (D): N 120.383 120.383 119.344 1.039 RESID 54 (D): HA 4.552 4.552 4.457 0.095 RESID 54 (D): C 175.904 175.904 175.889 0.015 RESID 54 (D): CA 57.311 57.311 54.241 3.070 RESID 54 (D): CB 44.107 44.107 41.503 2.604 RESID 54 (D): H 8.338 8.338 7.738 0.600 RESID 55 (A): N 124.730 124.730 122.490 2.240 RESID 55 (A): HA 4.383 4.383 3.985 0.398 RESID 55 (A): C 176.939 176.939 177.429 -0.490 RESID 55 (A): CA 55.436 55.436 52.566 2.870 RESID 55 (A): CB 22.413 22.413 17.294 5.120 RESID 55 (A): H 8.153 8.153 7.805 0.348 N HA C CA CB H RESID 3 (D): 4.360 0.014 -0.325 1.520 3.213 0.375 RESID 4 (L): 1.907 -0.272 ----- 4.364 ----- 0.518 RESID 7 (P): ----- -0.218 -1.235 2.626 2.606 ----- RESID 8 (S): -0.129 -0.815 ----- 4.303 2.102 -0.041 RESID 11 (A): ----- 0.099 -1.064 1.076 3.467 ----- RESID 12 (A): 4.538 0.072 -1.504 2.590 3.941 0.096 RESID 13 (A): 2.272 0.396 -0.755 0.628 4.342 0.658 RESID 14 (T): 3.018 0.058 -1.127 1.327 3.518 0.715 RESID 15 (I): 5.149 0.119 -0.271 2.506 3.020 0.522 RESID 16 (V): 8.911 0.089 0.506 1.543 3.807 0.409 RESID 17 (L): 1.139 0.066 ----- 3.611 0.732 0.243 RESID 19 (P): ----- -0.115 -0.241 2.317 3.140 ----- RESID 20 (N): -3.194 -0.583 -2.744 4.842 1.956 0.228 RESID 21 (W): -2.742 0.693 0.141 2.697 4.459 -0.385 RESID 22 (K): 2.401 0.525 0.069 3.906 4.465 1.181 RESID 23 (T): -2.630 0.101 0.229 2.777 4.700 -0.135 RESID 24 (A): -2.273 -0.186 -0.182 2.658 2.868 0.163 RESID 25 (R): -4.336 0.458 1.363 2.044 3.292 -0.405 RESID 26 (D): 2.120 -0.202 ----- 3.902 2.726 0.480 RESID 27 (P): ----- -0.043 0.995 4.295 3.294 ----- RESID 28 (E): -3.143 -0.074 -0.711 3.513 5.450 0.076 RESID 29 (G): -0.310 ----- 0.587 2.317 ----- 0.631 RESID 30 (K): 3.832 ----- 1.679 6.273 1.521 0.375 RESID 31 (I): 1.734 0.642 0.462 5.046 2.135 -0.164 RESID 32 (Y): -1.914 0.125 -1.694 3.417 3.031 0.371 RESID 33 (Y): 0.449 0.022 0.344 3.651 2.877 -0.219 RESID 34 (Y): 1.842 0.369 -3.303 2.610 5.771 0.267 RESID 35 (H): 1.295 -1.152 2.855 2.740 3.555 -1.724 RESID 36 (V): -1.421 -0.251 -0.748 2.065 3.637 -0.236 RESID 37 (I): -1.974 0.346 0.805 0.884 3.766 0.601 RESID 38 (T): 2.721 -0.259 1.749 3.797 2.845 1.003 RESID 39 (R): -4.219 -0.117 -0.273 2.639 1.875 -0.030 RESID 40 (Q): 1.970 -0.293 0.802 5.293 -0.622 -0.083 RESID 41 (T): -4.629 0.648 2.197 1.210 5.708 -0.268 RESID 42 (Q): -11.832 -0.274 0.221 3.499 3.503 0.209 RESID 43 (W): -6.586 0.151 -1.475 2.216 4.507 -0.204 RESID 44 (D): -1.257 0.201 ----- 0.953 3.377 -0.293 RESID 46 (P): ----- -0.536 -0.723 0.974 1.202 ----- RESID 47 (T): -2.398 0.044 -1.380 4.009 3.484 -0.572 RESID 48 (W): 1.784 0.163 0.636 1.427 3.092 0.340 RESID 49 (E): 4.995 0.027 0.803 3.816 2.554 0.426 RESID 50 (S): -1.030 -0.193 ----- -8.004 2.680 -0.016 RESID 51 (P): ----- -0.034 -0.711 4.031 2.740 ----- RESID 52 (G): 1.991 ----- -1.334 2.096 ----- -0.215 RESID 53 (D): -0.190 0.149 -0.889 1.397 3.255 -0.136 RESID 54 (D): 1.039 0.095 0.015 3.070 2.604 0.600 RESID 55 (A): 2.240 0.398 -0.490 2.870 5.120 0.348 DATA CS_STAT_INFO N RMS: 3.613 ppm Count: 42 Average Difference: -0.102 +/- 3.655 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 48 Average Difference: -0.042 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 1.226 ppm Count: 42 Average Difference: 0.141 +/- 1.233 ppm DATA CS_STAT_INFO CA RMS: 3.283 ppm Count: 48 Average Difference: -2.592 +/- 2.037 ppm DATA CS_STAT_INFO CB RMS: 3.458 ppm Count: 45 Average Difference: -3.232 +/- 1.245 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 42 Average Difference: -0.125 +/- 0.497 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.407 117.407 116.111 1.296 RESID 2 (S): HA 4.489 4.489 4.482 0.007 RESID 2 (S): C 176.003 176.003 175.091 0.912 RESID 2 (S): CA 61.265 61.265 59.731 1.534 RESID 2 (S): CB 66.930 66.930 63.566 3.364 RESID 2 (S): H 8.038 8.038 8.481 -0.443 RESID 3 (D): N 122.561 122.561 119.649 2.912 RESID 3 (D): HA 4.589 4.589 4.538 0.051 RESID 3 (D): C 175.831 175.831 176.003 -0.172 RESID 3 (D): CA 57.207 57.207 55.192 2.015 RESID 3 (D): CB 44.183 44.183 40.630 3.553 RESID 3 (D): H 8.506 8.506 8.513 -0.007 RESID 4 (L): N 123.656 123.656 122.120 1.536 RESID 4 (L): HA 4.548 4.548 4.730 -0.182 RESID 4 (L): CA 56.089 56.089 52.375 3.714 RESID 4 (L): H 8.187 8.187 7.416 0.771 RESID 7 (P): HA 4.361 4.361 4.586 -0.225 RESID 7 (P): C 175.043 175.043 176.225 -1.182 RESID 7 (P): CA 64.870 64.870 62.166 2.704 RESID 7 (P): CB 35.143 35.143 32.788 2.355 RESID 8 (S): N 116.762 116.762 115.769 0.993 RESID 8 (S): HA 3.925 3.925 4.655 -0.730 RESID 8 (S): CA 60.475 60.475 55.363 5.112 RESID 8 (S): CB 65.096 65.096 63.874 1.222 RESID 8 (S): H 8.302 8.302 8.345 -0.043 RESID 11 (A): HA 4.218 4.218 4.138 0.080 RESID 11 (A): C 178.565 178.565 179.585 -1.020 RESID 11 (A): CA 55.637 55.637 54.484 1.153 RESID 11 (A): CB 21.863 21.863 18.439 3.424 RESID 12 (A): N 125.155 125.155 120.546 4.609 RESID 12 (A): HA 4.247 4.247 4.228 0.019 RESID 12 (A): C 177.718 177.718 179.254 -1.536 RESID 12 (A): CA 56.529 56.529 53.928 2.601 RESID 12 (A): CB 22.033 22.033 18.140 3.893 RESID 12 (A): H 8.596 8.596 8.527 0.069 RESID 13 (A): N 122.474 122.474 120.651 1.823 RESID 13 (A): HA 4.387 4.387 4.055 0.332 RESID 13 (A): C 177.521 177.521 178.699 -1.178 RESID 13 (A): CA 55.079 55.079 54.808 0.271 RESID 13 (A): CB 22.732 22.732 18.424 4.308 RESID 13 (A): H 8.117 8.117 7.502 0.615 RESID 14 (T): N 114.271 114.271 112.218 2.053 RESID 14 (T): HA 4.196 4.196 4.283 -0.087 RESID 14 (T): C 174.319 174.319 175.898 -1.579 RESID 14 (T): CA 65.631 65.631 64.670 0.961 RESID 14 (T): CB 72.638 72.638 68.936 3.702 RESID 14 (T): H 8.202 8.202 7.374 0.828 RESID 15 (I): N 125.881 125.881 120.692 5.189 RESID 15 (I): HA 4.139 4.139 3.817 0.322 RESID 15 (I): C 175.396 175.396 175.254 0.142 RESID 15 (I): CA 64.025 64.025 63.922 0.103 RESID 15 (I): CB 41.834 41.834 38.481 3.353 RESID 15 (I): H 8.149 8.149 7.663 0.486 RESID 16 (V): N 128.849 128.849 115.878 12.971 RESID 16 (V): HA 4.104 4.104 4.254 -0.150 RESID 16 (V): C 175.476 175.476 173.972 1.504 RESID 16 (V): CA 65.134 65.134 60.910 4.224 RESID 16 (V): CB 35.473 35.473 34.268 1.205 RESID 16 (V): H 8.453 8.453 7.667 0.786 RESID 17 (L): N 128.264 128.264 123.119 5.145 RESID 17 (L): HA 4.587 4.587 4.176 0.411 RESID 17 (L): CA 55.193 55.193 51.048 4.145 RESID 17 (L): CB 45.309 45.309 44.419 0.890 RESID 17 (L): H 8.538 8.538 8.226 0.312 RESID 19 (P): HA 4.200 4.200 4.644 -0.445 RESID 19 (P): C 176.905 176.905 177.179 -0.274 RESID 19 (P): CA 66.913 66.913 64.766 2.147 RESID 19 (P): CB 35.066 35.066 32.164 2.902 RESID 20 (N): N 111.422 111.422 114.476 -3.054 RESID 20 (N): HA 3.984 3.984 4.680 -0.696 RESID 20 (N): C 172.258 172.258 175.486 -3.228 RESID 20 (N): CA 58.148 58.148 53.344 4.804 RESID 20 (N): CB 39.841 39.841 38.032 1.809 RESID 20 (N): H 8.543 8.543 8.416 0.127 RESID 21 (W): N 117.593 117.593 120.841 -3.248 RESID 21 (W): HA 5.082 5.082 4.751 0.331 RESID 21 (W): C 175.610 175.610 175.283 0.327 RESID 21 (W): CA 60.096 60.096 57.586 2.510 RESID 21 (W): CB 34.695 34.695 30.666 4.029 RESID 21 (W): H 7.400 7.400 7.978 -0.578 RESID 22 (K): N 121.362 121.362 119.611 1.751 RESID 22 (K): HA 4.532 4.532 4.041 0.491 RESID 22 (K): C 174.616 174.616 174.637 -0.021 RESID 22 (K): CA 57.332 57.332 53.215 4.117 RESID 22 (K): CB 40.444 40.444 36.613 3.831 RESID 22 (K): H 9.007 9.007 7.987 1.020 RESID 23 (T): N 108.761 108.761 111.075 -2.314 RESID 23 (T): HA 4.986 4.986 4.954 0.033 RESID 23 (T): C 173.623 173.623 173.427 0.196 RESID 23 (T): CA 62.791 62.791 59.950 2.841 RESID 23 (T): CB 74.679 74.679 70.559 4.120 RESID 23 (T): H 7.757 7.757 8.033 -0.276 RESID 24 (A): N 124.455 124.455 127.225 -2.770 RESID 24 (A): HA 4.332 4.332 4.644 -0.312 RESID 24 (A): C 173.702 173.702 174.067 -0.365 RESID 24 (A): CA 53.620 53.620 51.100 2.520 RESID 24 (A): CB 24.927 24.927 22.199 2.728 RESID 24 (A): H 8.352 8.352 8.214 0.138 RESID 25 (R): N 115.144 115.144 121.073 -5.929 RESID 25 (R): HA 5.339 5.339 4.882 0.457 RESID 25 (R): C 176.810 176.810 174.279 2.531 RESID 25 (R): CA 56.600 56.600 55.106 1.494 RESID 25 (R): CB 36.731 36.731 33.080 3.651 RESID 25 (R): H 7.882 7.882 8.147 -0.265 RESID 26 (D): N 126.595 126.595 125.773 0.822 RESID 26 (D): HA 4.951 4.951 4.970 -0.019 RESID 26 (D): CA 55.811 55.811 52.690 3.121 RESID 26 (D): CB 43.672 43.672 41.635 2.037 RESID 26 (D): H 9.402 9.402 8.342 1.060 RESID 27 (P): HA 4.398 4.398 4.219 0.179 RESID 27 (P): C 177.645 177.645 176.613 1.032 RESID 27 (P): CA 68.772 68.772 64.724 4.048 RESID 27 (P): CB 35.111 35.111 31.689 3.422 RESID 28 (E): N 115.064 115.064 118.092 -3.028 RESID 28 (E): HA 4.434 4.434 4.423 0.011 RESID 28 (E): C 176.259 176.259 176.764 -0.505 RESID 28 (E): CA 58.837 58.837 55.834 3.003 RESID 28 (E): CB 33.536 33.536 27.738 5.798 RESID 28 (E): H 7.970 7.970 8.303 -0.333 RESID 29 (G): N 107.797 107.797 107.314 0.483 RESID 29 (G): C 175.283 175.283 174.350 0.933 RESID 29 (G): CA 48.501 48.501 46.176 2.325 RESID 29 (G): H 8.445 8.445 7.575 0.870 RESID 30 (K): N 124.471 124.471 120.065 4.406 RESID 30 (K): C 176.712 176.712 174.668 2.044 RESID 30 (K): CA 60.736 60.736 55.499 5.237 RESID 30 (K): CB 35.661 35.661 34.378 1.283 RESID 30 (K): H 9.011 9.011 7.690 1.321 RESID 31 (I): N 125.370 125.370 123.651 1.719 RESID 31 (I): HA 4.790 4.790 4.412 0.378 RESID 31 (I): C 174.765 174.765 174.147 0.618 RESID 31 (I): CA 64.312 64.312 59.371 4.941 RESID 31 (I): CB 42.514 42.514 41.192 1.322 RESID 31 (I): H 8.425 8.425 8.526 -0.101 RESID 32 (Y): N 121.507 121.507 123.424 -1.917 RESID 32 (Y): HA 4.910 4.910 4.902 0.008 RESID 32 (Y): C 170.944 170.944 172.761 -1.817 RESID 32 (Y): CA 58.548 58.548 55.120 3.428 RESID 32 (Y): CB 42.647 42.647 39.347 3.300 RESID 32 (Y): H 8.673 8.673 8.173 0.500 RESID 33 (Y): N 116.433 116.433 116.610 -0.177 RESID 33 (Y): HA 5.415 5.415 5.435 -0.020 RESID 33 (Y): C 175.515 175.515 175.328 0.187 RESID 33 (Y): CA 59.550 59.550 55.755 3.795 RESID 33 (Y): CB 45.035 45.035 41.185 3.850 RESID 33 (Y): H 8.700 8.700 8.981 -0.281 RESID 34 (Y): N 117.980 117.980 116.073 1.907 RESID 34 (Y): HA 6.018 6.018 5.405 0.613 RESID 34 (Y): C 171.057 171.057 174.470 -3.413 RESID 34 (Y): CA 58.465 58.465 55.615 2.850 RESID 34 (Y): CB 46.750 46.750 40.709 6.041 RESID 34 (Y): H 9.324 9.324 9.214 0.110 RESID 35 (H): N 124.333 124.333 122.631 1.702 RESID 35 (H): HA 3.878 3.878 5.204 -1.326 RESID 35 (H): C 178.739 178.739 176.144 2.595 RESID 35 (H): CA 57.747 57.747 54.304 3.443 RESID 35 (H): CB 35.302 35.302 30.894 4.408 RESID 35 (H): H 7.704 7.704 9.334 -1.630 RESID 36 (V): N 123.002 123.002 123.624 -0.622 RESID 36 (V): HA 3.753 3.753 3.997 -0.244 RESID 36 (V): C 176.638 176.638 176.658 -0.020 RESID 36 (V): CA 67.697 67.697 65.287 2.410 RESID 36 (V): CB 35.060 35.060 32.047 3.013 RESID 36 (V): H 8.559 8.559 8.636 -0.077 RESID 37 (I): N 120.608 120.608 119.822 0.786 RESID 37 (I): HA 4.194 4.194 3.980 0.214 RESID 37 (I): C 178.269 178.269 177.529 0.740 RESID 37 (I): CA 65.546 65.546 64.113 1.433 RESID 37 (I): CB 41.259 41.259 37.948 3.311 RESID 37 (I): H 8.904 8.904 8.264 0.640 RESID 38 (T): N 112.000 112.000 110.316 1.684 RESID 38 (T): HA 4.014 4.014 4.250 -0.236 RESID 38 (T): C 176.608 176.608 174.836 1.772 RESID 38 (T): CA 66.181 66.181 62.657 3.524 RESID 38 (T): CB 72.340 72.340 69.568 2.772 RESID 38 (T): H 8.942 8.942 7.999 0.943 RESID 39 (R): N 113.683 113.683 117.958 -4.275 RESID 39 (R): HA 4.019 4.019 4.144 -0.125 RESID 39 (R): C 174.659 174.659 174.781 -0.122 RESID 39 (R): CA 59.924 59.924 57.258 2.666 RESID 39 (R): CB 28.994 28.994 27.122 1.871 RESID 39 (R): H 8.111 8.111 8.111 -0.000 RESID 40 (Q): N 118.822 118.822 117.003 1.819 RESID 40 (Q): HA 4.335 4.335 4.669 -0.334 RESID 40 (Q): C 174.969 174.969 174.007 0.962 RESID 40 (Q): CA 59.216 59.216 54.221 4.995 RESID 40 (Q): CB 32.661 32.661 33.198 -0.537 RESID 40 (Q): H 7.740 7.740 7.846 -0.106 RESID 41 (T): N 110.403 110.403 114.188 -3.785 RESID 41 (T): HA 5.868 5.868 4.879 0.989 RESID 41 (T): C 174.918 174.918 173.144 1.774 RESID 41 (T): CA 62.191 62.191 60.994 1.197 RESID 41 (T): CB 76.145 76.145 70.426 5.719 RESID 41 (T): H 8.192 8.192 8.460 -0.268 RESID 42 (Q): N 113.850 113.850 127.016 -13.166 RESID 42 (Q): HA 4.785 4.785 4.906 -0.121 RESID 42 (Q): C 174.918 174.918 175.398 -0.480 RESID 42 (Q): CA 58.285 58.285 54.860 3.425 RESID 42 (Q): CB 35.073 35.073 31.311 3.762 RESID 42 (Q): H 9.120 9.120 8.585 0.535 RESID 43 (W): N 120.166 120.166 125.292 -5.126 RESID 43 (W): HA 5.119 5.119 4.876 0.243 RESID 43 (W): C 176.115 176.115 177.589 -1.474 RESID 43 (W): CA 62.184 62.184 60.254 1.930 RESID 43 (W): CB 34.495 34.495 30.119 4.377 RESID 43 (W): H 9.019 9.019 9.154 -0.135 RESID 44 (D): N 115.913 115.913 117.941 -2.028 RESID 44 (D): HA 5.113 5.113 4.904 0.209 RESID 44 (D): CA 54.787 54.787 54.285 0.502 RESID 44 (D): CB 43.540 43.540 40.380 3.159 RESID 44 (D): H 7.976 7.976 8.570 -0.594 RESID 46 (P): HA 3.808 3.808 4.350 -0.542 RESID 46 (P): C 175.510 175.510 176.460 -0.950 RESID 46 (P): CA 64.219 64.219 62.113 2.106 RESID 46 (P): CB 33.572 33.572 32.644 0.928 RESID 47 (T): N 112.072 112.072 113.958 -1.886 RESID 47 (T): HA 4.234 4.234 3.281 0.953 RESID 47 (T): C 174.205 174.205 174.711 -0.506 RESID 47 (T): CA 63.797 63.797 62.838 0.959 RESID 47 (T): CB 73.250 73.250 66.987 6.263 RESID 47 (T): H 7.690 7.690 7.583 0.107 RESID 48 (W): N 123.257 123.257 117.725 5.532 RESID 48 (W): HA 4.404 4.404 4.384 0.020 RESID 48 (W): C 175.934 175.934 176.463 -0.529 RESID 48 (W): CA 60.797 60.797 58.746 2.051 RESID 48 (W): CB 32.345 32.345 29.181 3.164 RESID 48 (W): H 8.480 8.480 6.870 1.610 RESID 49 (E): N 122.782 122.782 118.653 4.129 RESID 49 (E): HA 4.273 4.273 4.624 -0.351 RESID 49 (E): C 175.847 175.847 175.630 0.217 RESID 49 (E): CA 59.213 59.213 55.383 3.830 RESID 49 (E): CB 33.752 33.752 32.519 1.233 RESID 49 (E): H 8.296 8.296 7.924 0.372 RESID 50 (S): N 118.313 118.313 117.673 0.640 RESID 50 (S): HA 4.613 4.613 4.834 -0.221 RESID 50 (S): CA 47.633 47.633 55.461 -7.828 RESID 50 (S): CB 66.397 66.397 63.586 2.811 RESID 50 (S): H 8.344 8.344 8.478 -0.134 RESID 51 (P): HA 4.400 4.400 4.485 -0.085 RESID 51 (P): C 177.481 177.481 178.121 -0.640 RESID 51 (P): CA 66.571 66.571 62.582 3.989 RESID 51 (P): CB 35.162 35.162 32.663 2.499 RESID 52 (G): N 109.070 109.070 108.067 1.003 RESID 52 (G): C 173.969 173.969 176.129 -2.160 RESID 52 (G): CA 48.147 48.147 46.885 1.262 RESID 52 (G): H 8.345 8.345 8.756 -0.411 RESID 53 (D): N 120.558 120.558 118.518 2.040 RESID 53 (D): HA 4.589 4.589 4.520 0.069 RESID 53 (D): C 176.133 176.133 177.045 -0.912 RESID 53 (D): CA 57.417 57.417 56.267 1.150 RESID 53 (D): CB 44.256 44.256 40.279 3.977 RESID 53 (D): H 8.216 8.216 8.595 -0.379 RESID 54 (D): N 120.383 120.383 120.488 -0.105 RESID 54 (D): HA 4.552 4.552 4.567 -0.015 RESID 54 (D): C 175.904 175.904 176.191 -0.287 RESID 54 (D): CA 57.311 57.311 55.198 2.113 RESID 54 (D): CB 44.107 44.107 41.281 2.826 RESID 54 (D): H 8.338 8.338 8.008 0.330 RESID 55 (A): N 124.730 124.730 124.052 0.678 RESID 55 (A): HA 4.383 4.383 4.670 -0.287 RESID 55 (A): C 176.939 176.939 176.294 0.645 RESID 55 (A): CA 55.436 55.436 51.172 4.263 RESID 55 (A): CB 22.413 22.413 19.303 3.110 RESID 55 (A): H 8.153 8.153 8.190 -0.037 N HA C CA CB H RESID 3 (D): 2.912 0.051 -0.172 2.015 3.553 -0.007 RESID 4 (L): 1.536 -0.182 ----- 3.714 ----- 0.771 RESID 7 (P): ----- -0.225 -1.182 2.704 2.355 ----- RESID 8 (S): 0.993 -0.730 ----- 5.112 1.222 -0.043 RESID 11 (A): ----- 0.080 -1.020 1.153 3.424 ----- RESID 12 (A): 4.609 0.019 -1.536 2.601 3.893 0.069 RESID 13 (A): 1.823 0.332 -1.178 0.271 4.308 0.615 RESID 14 (T): 2.053 -0.087 -1.579 0.961 3.702 0.828 RESID 15 (I): 5.189 0.322 0.142 0.103 3.353 0.486 RESID 16 (V): 12.971 -0.150 1.504 4.224 1.205 0.786 RESID 17 (L): 5.145 0.411 ----- 4.145 0.890 0.312 RESID 19 (P): ----- -0.445 -0.274 2.147 2.902 ----- RESID 20 (N): -3.054 -0.696 -3.228 4.804 1.809 0.127 RESID 21 (W): -3.248 0.331 0.327 2.510 4.029 -0.578 RESID 22 (K): 1.751 0.491 -0.021 4.117 3.831 1.020 RESID 23 (T): -2.314 0.033 0.196 2.841 4.120 -0.276 RESID 24 (A): -2.770 -0.312 -0.365 2.520 2.728 0.138 RESID 25 (R): -5.929 0.457 2.531 1.494 3.651 -0.265 RESID 26 (D): 0.822 -0.019 ----- 3.121 2.037 1.060 RESID 27 (P): ----- 0.179 1.032 4.048 3.422 ----- RESID 28 (E): -3.028 0.011 -0.505 3.003 5.798 -0.333 RESID 29 (G): 0.483 ----- 0.933 2.325 ----- 0.870 RESID 30 (K): 4.406 ----- 2.044 5.237 1.283 1.321 RESID 31 (I): 1.719 0.378 0.618 4.941 1.322 -0.101 RESID 32 (Y): -1.917 0.008 -1.817 3.428 3.300 0.500 RESID 33 (Y): -0.177 -0.020 0.187 3.795 3.850 -0.281 RESID 34 (Y): 1.907 0.613 -3.413 2.850 6.041 0.110 RESID 35 (H): 1.702 -1.326 2.595 3.443 4.408 -1.630 RESID 36 (V): -0.622 -0.244 -0.020 2.410 3.013 -0.077 RESID 37 (I): 0.786 0.214 0.740 1.433 3.311 0.640 RESID 38 (T): 1.684 -0.236 1.772 3.524 2.772 0.943 RESID 39 (R): -4.275 -0.125 -0.122 2.666 1.871 -0.000 RESID 40 (Q): 1.819 -0.334 0.962 4.995 -0.537 -0.106 RESID 41 (T): -3.785 0.989 1.774 1.197 5.719 -0.268 RESID 42 (Q): -13.166 -0.121 -0.480 3.425 3.762 0.535 RESID 43 (W): -5.126 0.243 -1.474 1.930 4.377 -0.135 RESID 44 (D): -2.028 0.209 ----- 0.502 3.159 -0.594 RESID 46 (P): ----- -0.542 -0.950 2.106 0.928 ----- RESID 47 (T): -1.886 0.953 -0.506 0.959 6.263 0.107 RESID 48 (W): 5.532 0.020 -0.529 2.051 3.164 1.610 RESID 49 (E): 4.129 -0.351 0.217 3.830 1.233 0.372 RESID 50 (S): 0.640 -0.221 ----- -7.828 2.811 -0.134 RESID 51 (P): ----- -0.085 -0.640 3.989 2.499 ----- RESID 52 (G): 1.003 ----- -2.160 1.262 ----- -0.411 RESID 53 (D): 2.040 0.069 -0.912 1.150 3.977 -0.379 RESID 54 (D): -0.105 -0.015 -0.287 2.113 2.826 0.330 RESID 55 (A): 0.678 -0.287 0.645 4.263 3.110 -0.037 DATA CS_STAT_INFO N RMS: 4.019 ppm Count: 42 Average Difference: -0.386 +/- 4.049 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 48 Average Difference: -0.020 +/- 0.429 ppm DATA CS_STAT_INFO C RMS: 1.341 ppm Count: 42 Average Difference: 0.125 +/- 1.351 ppm DATA CS_STAT_INFO CA RMS: 3.229 ppm Count: 48 Average Difference: -2.524 +/- 2.035 ppm DATA CS_STAT_INFO CB RMS: 3.416 ppm Count: 45 Average Difference: -3.112 +/- 1.425 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 42 Average Difference: -0.177 +/- 0.605 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): N 117.407 117.407 116.401 1.006 RESID 2 (S): HA 4.489 4.489 4.236 0.253 RESID 2 (S): C 176.003 176.003 175.019 0.984 RESID 2 (S): CA 61.265 61.265 60.592 0.673 RESID 2 (S): CB 66.930 66.930 63.252 3.678 RESID 2 (S): H 8.038 8.038 8.554 -0.516 RESID 3 (D): N 122.561 122.561 120.978 1.583 RESID 3 (D): HA 4.589 4.589 4.571 0.018 RESID 3 (D): C 175.831 175.831 176.119 -0.288 RESID 3 (D): CA 57.207 57.207 54.797 2.410 RESID 3 (D): CB 44.183 44.183 40.657 3.526 RESID 3 (D): H 8.506 8.506 8.186 0.320 RESID 4 (L): N 123.656 123.656 121.834 1.822 RESID 4 (L): HA 4.548 4.548 4.693 -0.145 RESID 4 (L): CA 56.089 56.089 51.814 4.275 RESID 4 (L): H 8.187 8.187 7.605 0.582 RESID 7 (P): HA 4.361 4.361 4.586 -0.225 RESID 7 (P): C 175.043 175.043 176.126 -1.083 RESID 7 (P): CA 64.870 64.870 62.620 2.250 RESID 7 (P): CB 35.143 35.143 32.340 2.803 RESID 8 (S): N 116.762 116.762 117.380 -0.618 RESID 8 (S): HA 3.925 3.925 4.727 -0.802 RESID 8 (S): CA 60.475 60.475 55.878 4.597 RESID 8 (S): CB 65.096 65.096 63.014 2.082 RESID 8 (S): H 8.302 8.302 8.273 0.029 RESID 11 (A): HA 4.218 4.218 4.231 -0.013 RESID 11 (A): C 178.565 178.565 179.363 -0.798 RESID 11 (A): CA 55.637 55.637 53.856 1.781 RESID 11 (A): CB 21.863 21.863 18.573 3.290 RESID 12 (A): N 125.155 125.155 121.569 3.586 RESID 12 (A): HA 4.247 4.247 4.210 0.037 RESID 12 (A): C 177.718 177.718 179.283 -1.565 RESID 12 (A): CA 56.529 56.529 54.028 2.501 RESID 12 (A): CB 22.033 22.033 18.252 3.781 RESID 12 (A): H 8.596 8.596 8.403 0.193 RESID 13 (A): N 122.474 122.474 120.587 1.887 RESID 13 (A): HA 4.387 4.387 4.248 0.139 RESID 13 (A): C 177.521 177.521 179.107 -1.586 RESID 13 (A): CA 55.079 55.079 54.556 0.523 RESID 13 (A): CB 22.732 22.732 18.514 4.218 RESID 13 (A): H 8.117 8.117 7.907 0.210 RESID 14 (T): N 114.271 114.271 112.315 1.956 RESID 14 (T): HA 4.196 4.196 4.172 0.024 RESID 14 (T): C 174.319 174.319 175.699 -1.380 RESID 14 (T): CA 65.631 65.631 63.700 1.931 RESID 14 (T): CB 72.638 72.638 69.369 3.269 RESID 14 (T): H 8.202 8.202 7.967 0.235 RESID 15 (I): N 125.881 125.881 121.146 4.735 RESID 15 (I): HA 4.139 4.139 3.954 0.185 RESID 15 (I): C 175.396 175.396 175.940 -0.544 RESID 15 (I): CA 64.025 64.025 61.906 2.119 RESID 15 (I): CB 41.834 41.834 38.844 2.990 RESID 15 (I): H 8.149 8.149 7.602 0.547 RESID 16 (V): N 128.849 128.849 120.570 8.279 RESID 16 (V): HA 4.104 4.104 3.911 0.193 RESID 16 (V): C 175.476 175.476 174.578 0.898 RESID 16 (V): CA 65.134 65.134 63.571 1.563 RESID 16 (V): CB 35.473 35.473 32.310 3.163 RESID 16 (V): H 8.453 8.453 8.043 0.410 RESID 17 (L): N 128.264 128.264 123.772 4.492 RESID 17 (L): HA 4.587 4.587 4.774 -0.187 RESID 17 (L): CA 55.193 55.193 52.296 2.897 RESID 17 (L): CB 45.309 45.309 42.975 2.334 RESID 17 (L): H 8.538 8.538 8.034 0.504 RESID 19 (P): HA 4.200 4.200 4.600 -0.400 RESID 19 (P): C 176.905 176.905 177.206 -0.301 RESID 19 (P): CA 66.913 66.913 64.806 2.107 RESID 19 (P): CB 35.066 35.066 32.085 2.981 RESID 20 (N): N 111.422 111.422 114.234 -2.812 RESID 20 (N): HA 3.984 3.984 4.584 -0.600 RESID 20 (N): C 172.258 172.258 175.218 -2.960 RESID 20 (N): CA 58.148 58.148 53.976 4.172 RESID 20 (N): CB 39.841 39.841 37.971 1.870 RESID 20 (N): H 8.543 8.543 8.235 0.308 RESID 21 (W): N 117.593 117.593 120.677 -3.084 RESID 21 (W): HA 5.082 5.082 5.016 0.066 RESID 21 (W): C 175.610 175.610 176.645 -1.035 RESID 21 (W): CA 60.096 60.096 58.417 1.679 RESID 21 (W): CB 34.695 34.695 30.582 4.113 RESID 21 (W): H 7.400 7.400 7.656 -0.256 RESID 22 (K): N 121.362 121.362 121.012 0.350 RESID 22 (K): HA 4.532 4.532 4.895 -0.363 RESID 22 (K): C 174.616 174.616 175.769 -1.153 RESID 22 (K): CA 57.332 57.332 54.178 3.155 RESID 22 (K): CB 40.444 40.444 36.373 4.071 RESID 22 (K): H 9.007 9.007 8.969 0.038 RESID 23 (T): N 108.761 108.761 111.864 -3.103 RESID 23 (T): HA 4.986 4.986 5.272 -0.286 RESID 23 (T): C 173.623 173.623 173.731 -0.108 RESID 23 (T): CA 62.791 62.791 60.233 2.558 RESID 23 (T): CB 74.679 74.679 70.114 4.565 RESID 23 (T): H 7.757 7.757 8.532 -0.775 RESID 24 (A): N 124.455 124.455 126.932 -2.477 RESID 24 (A): HA 4.332 4.332 4.724 -0.392 RESID 24 (A): C 173.702 173.702 174.852 -1.150 RESID 24 (A): CA 53.620 53.620 52.013 1.607 RESID 24 (A): CB 24.927 24.927 21.996 2.931 RESID 24 (A): H 8.352 8.352 8.630 -0.278 RESID 25 (R): N 115.144 115.144 118.656 -3.512 RESID 25 (R): HA 5.339 5.339 5.443 -0.104 RESID 25 (R): C 176.810 176.810 175.341 1.469 RESID 25 (R): CA 56.600 56.600 55.159 1.441 RESID 25 (R): CB 36.731 36.731 33.326 3.405 RESID 25 (R): H 7.882 7.882 8.658 -0.776 RESID 26 (D): N 126.595 126.595 122.603 3.992 RESID 26 (D): HA 4.951 4.951 5.140 -0.189 RESID 26 (D): CA 55.811 55.811 52.569 3.242 RESID 26 (D): CB 43.672 43.672 41.733 1.938 RESID 26 (D): H 9.402 9.402 8.925 0.477 RESID 27 (P): HA 4.398 4.398 4.185 0.213 RESID 27 (P): C 177.645 177.645 177.012 0.633 RESID 27 (P): CA 68.772 68.772 65.138 3.634 RESID 27 (P): CB 35.111 35.111 31.742 3.369 RESID 28 (E): N 115.064 115.064 118.018 -2.954 RESID 28 (E): HA 4.434 4.434 4.400 0.034 RESID 28 (E): C 176.259 176.259 176.816 -0.557 RESID 28 (E): CA 58.837 58.837 55.490 3.347 RESID 28 (E): CB 33.536 33.536 27.491 6.045 RESID 28 (E): H 7.970 7.970 8.482 -0.512 RESID 29 (G): N 107.797 107.797 107.721 0.076 RESID 29 (G): C 175.283 175.283 174.312 0.971 RESID 29 (G): CA 48.501 48.501 46.263 2.238 RESID 29 (G): H 8.445 8.445 7.745 0.700 RESID 30 (K): N 124.471 124.471 120.200 4.271 RESID 30 (K): C 176.712 176.712 174.938 1.774 RESID 30 (K): CA 60.736 60.736 55.455 5.281 RESID 30 (K): CB 35.661 35.661 33.794 1.867 RESID 30 (K): H 9.011 9.011 7.630 1.381 RESID 31 (I): N 125.370 125.370 123.269 2.101 RESID 31 (I): HA 4.790 4.790 4.625 0.165 RESID 31 (I): C 174.765 174.765 174.391 0.374 RESID 31 (I): CA 64.312 64.312 60.591 3.721 RESID 31 (I): CB 42.514 42.514 40.286 2.228 RESID 31 (I): H 8.425 8.425 8.388 0.037 RESID 32 (Y): N 121.507 121.507 124.902 -3.395 RESID 32 (Y): HA 4.910 4.910 4.994 -0.084 RESID 32 (Y): C 170.944 170.944 174.073 -3.129 RESID 32 (Y): CA 58.548 58.548 55.870 2.678 RESID 32 (Y): CB 42.647 42.647 41.753 0.894 RESID 32 (Y): H 8.673 8.673 9.248 -0.575 RESID 33 (Y): N 116.433 116.433 115.703 0.730 RESID 33 (Y): HA 5.415 5.415 5.631 -0.216 RESID 33 (Y): C 175.515 175.515 175.842 -0.327 RESID 33 (Y): CA 59.550 59.550 55.756 3.794 RESID 33 (Y): CB 45.035 45.035 41.587 3.448 RESID 33 (Y): H 8.700 8.700 8.631 0.069 RESID 34 (Y): N 117.980 117.980 119.879 -1.899 RESID 34 (Y): HA 6.018 6.018 5.320 0.698 RESID 34 (Y): C 171.057 171.057 174.697 -3.640 RESID 34 (Y): CA 58.465 58.465 56.535 1.930 RESID 34 (Y): CB 46.750 46.750 41.774 4.976 RESID 34 (Y): H 9.324 9.324 9.176 0.148 RESID 35 (H): N 124.333 124.333 122.869 1.464 RESID 35 (H): HA 3.878 3.878 4.455 -0.577 RESID 35 (H): C 178.739 178.739 176.258 2.481 RESID 35 (H): CA 57.747 57.747 53.589 4.159 RESID 35 (H): CB 35.302 35.302 30.934 4.368 RESID 35 (H): H 7.704 7.704 9.029 -1.325 RESID 36 (V): N 123.002 123.002 125.923 -2.921 RESID 36 (V): HA 3.753 3.753 3.872 -0.119 RESID 36 (V): C 176.638 176.638 176.679 -0.041 RESID 36 (V): CA 67.697 67.697 65.704 1.993 RESID 36 (V): CB 35.060 35.060 32.054 3.006 RESID 36 (V): H 8.559 8.559 7.971 0.588 RESID 37 (I): N 120.608 120.608 119.993 0.615 RESID 37 (I): HA 4.194 4.194 3.885 0.309 RESID 37 (I): C 178.269 178.269 177.592 0.677 RESID 37 (I): CA 65.546 65.546 64.301 1.245 RESID 37 (I): CB 41.259 41.259 38.006 3.253 RESID 37 (I): H 8.904 8.904 8.349 0.555 RESID 38 (T): N 112.000 112.000 112.000 0.000 RESID 38 (T): HA 4.014 4.014 3.997 0.017 RESID 38 (T): C 176.608 176.608 174.622 1.986 RESID 38 (T): CA 66.181 66.181 63.051 3.130 RESID 38 (T): CB 72.340 72.340 68.855 3.485 RESID 38 (T): H 8.942 8.942 7.447 1.495 RESID 39 (R): N 113.683 113.683 117.874 -4.191 RESID 39 (R): HA 4.019 4.019 3.998 0.021 RESID 39 (R): C 174.659 174.659 174.707 -0.048 RESID 39 (R): CA 59.924 59.924 57.086 2.838 RESID 39 (R): CB 28.994 28.994 27.252 1.742 RESID 39 (R): H 8.111 8.111 7.685 0.426 RESID 40 (Q): N 118.822 118.822 117.132 1.690 RESID 40 (Q): HA 4.335 4.335 4.634 -0.299 RESID 40 (Q): C 174.969 174.969 174.297 0.672 RESID 40 (Q): CA 59.216 59.216 54.034 5.182 RESID 40 (Q): CB 32.661 32.661 33.129 -0.468 RESID 40 (Q): H 7.740 7.740 7.372 0.368 RESID 41 (T): N 110.403 110.403 114.563 -4.160 RESID 41 (T): HA 5.868 5.868 5.434 0.434 RESID 41 (T): C 174.918 174.918 173.555 1.363 RESID 41 (T): CA 62.191 62.191 60.849 1.342 RESID 41 (T): CB 76.145 76.145 70.683 5.462 RESID 41 (T): H 8.192 8.192 8.607 -0.415 RESID 42 (Q): N 113.850 113.850 125.942 -12.092 RESID 42 (Q): HA 4.785 4.785 4.914 -0.129 RESID 42 (Q): C 174.918 174.918 174.959 -0.041 RESID 42 (Q): CA 58.285 58.285 54.602 3.683 RESID 42 (Q): CB 35.073 35.073 30.795 4.278 RESID 42 (Q): H 9.120 9.120 8.777 0.343 RESID 43 (W): N 120.166 120.166 128.155 -7.989 RESID 43 (W): HA 5.119 5.119 4.838 0.281 RESID 43 (W): C 176.115 176.115 175.791 0.324 RESID 43 (W): CA 62.184 62.184 58.882 3.302 RESID 43 (W): CB 34.495 34.495 30.788 3.707 RESID 43 (W): H 9.019 9.019 9.246 -0.227 RESID 44 (D): N 115.913 115.913 120.052 -4.139 RESID 44 (D): HA 5.113 5.113 4.592 0.521 RESID 44 (D): CA 54.787 54.787 54.596 0.191 RESID 44 (D): CB 43.540 43.540 40.400 3.140 RESID 44 (D): H 7.976 7.976 8.578 -0.602 RESID 46 (P): HA 3.808 3.808 3.699 0.109 RESID 46 (P): C 175.510 175.510 176.586 -1.076 RESID 46 (P): CA 64.219 64.219 62.097 2.122 RESID 46 (P): CB 33.572 33.572 32.216 1.356 RESID 47 (T): N 112.072 112.072 114.221 -2.149 RESID 47 (T): HA 4.234 4.234 3.787 0.447 RESID 47 (T): C 174.205 174.205 175.066 -0.861 RESID 47 (T): CA 63.797 63.797 61.448 2.349 RESID 47 (T): CB 73.250 73.250 69.269 3.981 RESID 47 (T): H 7.690 7.690 7.855 -0.165 RESID 48 (W): N 123.257 123.257 121.770 1.487 RESID 48 (W): HA 4.404 4.404 4.420 -0.016 RESID 48 (W): C 175.934 175.934 175.473 0.461 RESID 48 (W): CA 60.797 60.797 59.609 1.188 RESID 48 (W): CB 32.345 32.345 29.693 2.652 RESID 48 (W): H 8.480 8.480 8.657 -0.177 RESID 49 (E): N 122.782 122.782 119.272 3.510 RESID 49 (E): HA 4.273 4.273 4.400 -0.127 RESID 49 (E): C 175.847 175.847 175.305 0.542 RESID 49 (E): CA 59.213 59.213 56.046 3.167 RESID 49 (E): CB 33.752 33.752 31.063 2.689 RESID 49 (E): H 8.296 8.296 8.170 0.126 RESID 50 (S): N 118.313 118.313 119.717 -1.404 RESID 50 (S): HA 4.613 4.613 4.763 -0.150 RESID 50 (S): CA 47.633 47.633 55.671 -8.038 RESID 50 (S): CB 66.397 66.397 64.924 1.473 RESID 50 (S): H 8.344 8.344 8.281 0.063 RESID 51 (P): HA 4.400 4.400 4.483 -0.083 RESID 51 (P): C 177.481 177.481 178.132 -0.651 RESID 51 (P): CA 66.571 66.571 62.536 4.035 RESID 51 (P): CB 35.162 35.162 32.760 2.402 RESID 52 (G): N 109.070 109.070 107.899 1.171 RESID 52 (G): C 173.969 173.969 175.644 -1.675 RESID 52 (G): CA 48.147 48.147 46.669 1.478 RESID 52 (G): H 8.345 8.345 8.614 -0.269 RESID 53 (D): N 120.558 120.558 119.748 0.810 RESID 53 (D): HA 4.589 4.589 4.514 0.075 RESID 53 (D): C 176.133 176.133 177.027 -0.894 RESID 53 (D): CA 57.417 57.417 56.067 1.350 RESID 53 (D): CB 44.256 44.256 40.845 3.411 RESID 53 (D): H 8.216 8.216 8.417 -0.201 RESID 54 (D): N 120.383 120.383 119.064 1.319 RESID 54 (D): HA 4.552 4.552 4.610 -0.058 RESID 54 (D): C 175.904 175.904 176.033 -0.129 RESID 54 (D): CA 57.311 57.311 54.964 2.347 RESID 54 (D): CB 44.107 44.107 41.828 2.279 RESID 54 (D): H 8.338 8.338 7.680 0.658 RESID 55 (A): N 124.730 124.730 122.829 1.901 RESID 55 (A): HA 4.383 4.383 4.542 -0.159 RESID 55 (A): C 176.939 176.939 176.566 0.373 RESID 55 (A): CA 55.436 55.436 51.538 3.898 RESID 55 (A): CB 22.413 22.413 20.412 2.001 RESID 55 (A): H 8.153 8.153 8.083 0.070 N HA C CA CB H RESID 3 (D): 1.583 0.018 -0.288 2.410 3.526 0.320 RESID 4 (L): 1.822 -0.145 ----- 4.275 ----- 0.582 RESID 7 (P): ----- -0.225 -1.083 2.250 2.803 ----- RESID 8 (S): -0.618 -0.802 ----- 4.597 2.082 0.029 RESID 11 (A): ----- -0.013 -0.798 1.781 3.290 ----- RESID 12 (A): 3.586 0.037 -1.565 2.501 3.781 0.193 RESID 13 (A): 1.887 0.139 -1.586 0.523 4.218 0.210 RESID 14 (T): 1.956 0.024 -1.380 1.931 3.269 0.235 RESID 15 (I): 4.735 0.185 -0.544 2.119 2.990 0.547 RESID 16 (V): 8.279 0.193 0.898 1.563 3.163 0.410 RESID 17 (L): 4.492 -0.187 ----- 2.897 2.334 0.504 RESID 19 (P): ----- -0.400 -0.301 2.107 2.981 ----- RESID 20 (N): -2.812 -0.600 -2.960 4.172 1.870 0.308 RESID 21 (W): -3.084 0.066 -1.035 1.679 4.113 -0.256 RESID 22 (K): 0.350 -0.363 -1.153 3.155 4.071 0.038 RESID 23 (T): -3.103 -0.286 -0.108 2.558 4.565 -0.775 RESID 24 (A): -2.477 -0.392 -1.150 1.607 2.931 -0.278 RESID 25 (R): -3.512 -0.104 1.469 1.441 3.405 -0.776 RESID 26 (D): 3.992 -0.189 ----- 3.242 1.938 0.477 RESID 27 (P): ----- 0.213 0.633 3.634 3.369 ----- RESID 28 (E): -2.954 0.034 -0.557 3.347 6.045 -0.512 RESID 29 (G): 0.076 ----- 0.971 2.238 ----- 0.700 RESID 30 (K): 4.271 ----- 1.774 5.281 1.867 1.381 RESID 31 (I): 2.101 0.165 0.374 3.721 2.228 0.037 RESID 32 (Y): -3.395 -0.084 -3.129 2.678 0.894 -0.575 RESID 33 (Y): 0.730 -0.216 -0.327 3.794 3.448 0.069 RESID 34 (Y): -1.899 0.698 -3.640 1.930 4.976 0.148 RESID 35 (H): 1.464 -0.577 2.481 4.159 4.368 -1.325 RESID 36 (V): -2.921 -0.119 -0.041 1.993 3.006 0.588 RESID 37 (I): 0.615 0.309 0.677 1.245 3.253 0.555 RESID 38 (T): 0.000 0.017 1.986 3.130 3.485 1.495 RESID 39 (R): -4.191 0.021 -0.048 2.838 1.742 0.426 RESID 40 (Q): 1.690 -0.299 0.672 5.182 -0.468 0.368 RESID 41 (T): -4.160 0.434 1.363 1.342 5.462 -0.415 RESID 42 (Q): -12.092 -0.129 -0.041 3.683 4.278 0.343 RESID 43 (W): -7.989 0.281 0.324 3.302 3.707 -0.227 RESID 44 (D): -4.139 0.521 ----- 0.191 3.140 -0.602 RESID 46 (P): ----- 0.109 -1.076 2.122 1.356 ----- RESID 47 (T): -2.149 0.447 -0.861 2.349 3.981 -0.165 RESID 48 (W): 1.487 -0.016 0.461 1.188 2.652 -0.177 RESID 49 (E): 3.510 -0.127 0.542 3.167 2.689 0.126 RESID 50 (S): -1.404 -0.150 ----- -8.038 1.473 0.063 RESID 51 (P): ----- -0.083 -0.651 4.035 2.402 ----- RESID 52 (G): 1.171 ----- -1.675 1.478 ----- -0.269 RESID 53 (D): 0.810 0.075 -0.894 1.350 3.411 -0.201 RESID 54 (D): 1.319 -0.058 -0.129 2.347 2.279 0.658 RESID 55 (A): 1.901 -0.159 0.373 3.898 2.001 0.070 DATA CS_STAT_INFO N RMS: 3.624 ppm Count: 42 Average Difference: 0.192 +/- 3.663 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 48 Average Difference: -0.002 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.320 ppm Count: 42 Average Difference: 0.263 +/- 1.310 ppm DATA CS_STAT_INFO CA RMS: 3.073 ppm Count: 48 Average Difference: -2.397 +/- 1.942 ppm DATA CS_STAT_INFO CB RMS: 3.290 ppm Count: 45 Average Difference: -3.068 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 42 Average Difference: -0.091 +/- 0.546 ppm