For BMRB entry 18153: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (F): N 125.437 125.437 120.125 5.312 RESID 3 (F): CA 61.886 61.886 58.803 3.083 RESID 3 (F): CB 38.926 38.926 38.080 0.846 RESID 4 (E): N 122.970 122.970 120.741 2.229 RESID 4 (E): CA 61.093 61.093 58.230 2.863 RESID 4 (E): CB 28.104 28.104 28.896 -0.792 RESID 5 (D): N 118.037 118.037 119.907 -1.870 RESID 5 (D): CA 57.176 57.176 54.488 2.688 RESID 5 (D): CB 40.265 40.265 40.727 -0.462 RESID 6 (W): N 122.970 122.970 122.156 0.814 RESID 6 (W): CA 60.595 60.595 58.778 1.817 RESID 6 (W): CB 29.109 29.109 29.376 -0.267 RESID 7 (S): N 118.654 118.654 116.390 2.264 RESID 7 (S): CA 61.232 61.232 58.507 2.725 RESID 7 (S): CB 62.497 62.497 63.007 -0.510 RESID 8 (R): N 117.421 117.421 121.748 -4.327 RESID 8 (R): CA 58.364 58.364 57.554 0.810 RESID 8 (R): CB 30.354 30.354 29.031 1.323 RESID 9 (C): N 115.571 115.571 116.545 -0.974 RESID 9 (C): CA 55.950 55.950 58.170 -2.220 RESID 9 (C): CB 47.699 47.699 27.556 20.143 RESID 10 (S): N 115.571 115.571 118.519 -2.948 RESID 10 (S): CA 55.209 55.209 57.541 -2.332 RESID 10 (S): CB 62.928 62.928 63.226 -0.298 RESID 16 (A): CB 19.334 19.334 20.453 -1.119 RESID 17 (T): N 107.555 107.555 115.365 -7.810 RESID 17 (T): CA 62.232 62.232 62.880 -0.648 RESID 17 (T): CB 69.524 69.524 70.299 -0.775 RESID 18 (G): N 108.172 108.172 110.487 -2.315 RESID 18 (G): CA 45.595 45.595 46.063 -0.468 RESID 19 (V): N 118.654 118.654 120.614 -1.960 RESID 19 (V): CA 62.521 62.521 64.725 -2.204 RESID 19 (V): CB 32.665 32.665 31.468 1.196 RESID 20 (L): N 126.670 126.670 119.189 7.481 RESID 20 (L): CA 55.370 55.370 56.337 -0.967 RESID 20 (L): CB 41.927 41.927 40.483 1.444 RESID 21 (W): N 124.203 124.203 122.002 2.201 RESID 21 (W): CA 58.519 58.519 58.544 -0.025 RESID 21 (W): CB 29.468 29.468 27.738 1.730 RESID 22 (R): N 126.053 126.053 119.164 6.889 RESID 23 (S): N 114.954 114.954 116.639 -1.685 RESID 23 (S): CA 57.797 57.797 59.510 -1.713 RESID 23 (S): CB 64.693 64.693 62.840 1.853 RESID 24 (C): N 116.804 116.804 120.709 -3.905 RESID 24 (C): CA 58.181 58.181 59.615 -1.435 RESID 24 (C): CB 36.585 36.585 27.154 9.431 RESID 25 (D): N 117.421 117.421 120.635 -3.214 RESID 25 (D): CA 59.173 59.173 55.902 3.271 RESID 25 (D): CB 42.837 42.837 40.937 1.900 RESID 26 (S): N 111.255 111.255 114.815 -3.560 RESID 26 (S): CA 61.720 61.720 59.258 2.462 RESID 26 (S): CB 63.193 63.193 62.648 0.545 RESID 27 (Y): N 121.737 121.737 121.927 -0.190 RESID 27 (Y): CA 60.858 60.858 58.653 2.205 RESID 27 (Y): CB 38.829 38.829 37.578 1.252 RESID 28 (C): N 116.804 116.804 120.053 -3.249 RESID 28 (C): CA 58.628 58.628 60.329 -1.701 RESID 28 (C): CB 35.176 35.176 26.692 8.484 RESID 29 (K): N 122.970 122.970 121.663 1.307 RESID 29 (K): CA 60.631 60.631 58.106 2.525 RESID 29 (K): CB 33.459 33.459 32.218 1.241 RESID 30 (V): N 117.421 117.421 117.500 -0.079 RESID 30 (V): CA 66.003 66.003 63.142 2.861 RESID 30 (V): CB 32.329 32.329 31.269 1.060 RESID 31 (C): N 114.338 114.338 119.407 -5.069 RESID 31 (C): CA 57.309 57.309 59.308 -1.999 RESID 31 (C): CB 39.718 39.718 26.108 13.610 RESID 32 (F): N 110.638 110.638 120.785 -10.147 RESID 32 (F): CA 57.407 57.407 57.971 -0.564 RESID 32 (F): CB 40.352 40.352 38.103 2.249 RESID 33 (K): N 116.188 116.188 121.087 -4.899 RESID 33 (K): CA 57.063 57.063 56.405 0.658 RESID 33 (K): CB 30.158 30.158 31.246 -1.088 RESID 34 (A): N 116.188 116.188 123.068 -6.880 RESID 34 (A): CA 50.227 50.227 52.401 -2.174 RESID 34 (A): CB 20.180 20.180 19.424 0.756 RESID 35 (D): N 117.421 117.421 119.361 -1.940 RESID 35 (D): CA 57.638 57.638 55.184 2.454 RESID 35 (D): CB 41.053 41.053 40.971 0.082 RESID 36 (R): N 103.856 103.856 118.530 -14.674 RESID 36 (R): CA 54.758 54.758 55.017 -0.259 RESID 36 (R): CB 31.603 31.603 30.971 0.632 RESID 37 (G): N 107.517 107.517 108.761 -1.244 RESID 37 (G): CA 45.952 45.952 44.497 1.455 RESID 38 (E): N 125.437 125.437 121.035 4.402 RESID 38 (E): CA 54.778 54.778 55.846 -1.068 RESID 38 (E): CB 33.974 33.974 30.243 3.731 RESID 39 (C): CA 56.206 56.206 58.002 -1.796 RESID 39 (C): CB 44.411 44.411 25.385 19.026 RESID 40 (Y): N 126.670 126.670 121.075 5.595 RESID 40 (Y): CA 55.436 55.436 56.586 -1.150 RESID 40 (Y): CB 41.474 41.474 39.250 2.224 RESID 41 (D): N 123.587 123.587 120.636 2.951 RESID 41 (D): CA 54.161 54.161 53.372 0.789 RESID 41 (D): CB 41.344 41.344 42.768 -1.424 RESID 42 (S): N 119.887 119.887 118.032 1.855 RESID 42 (S): CA 55.311 55.311 57.451 -2.140 RESID 42 (S): CB 63.971 63.971 63.983 -0.012 RESID 43 (P): CA 64.562 64.562 63.664 0.898 RESID 44 (S): N 111.255 111.255 115.157 -3.902 RESID 44 (S): CA 57.547 57.547 58.686 -1.139 RESID 44 (S): CB 63.439 63.439 62.878 0.561 RESID 45 (L): N 126.053 126.053 122.958 3.095 RESID 45 (L): CA 55.959 55.959 54.193 1.766 RESID 45 (L): CB 43.127 43.127 43.571 -0.444 RESID 48 (P): CA 64.133 64.133 63.764 0.369 RESID 48 (P): CB 31.253 31.253 31.175 0.078 RESID 49 (H): N 117.421 117.421 119.663 -2.242 RESID 49 (H): CA 55.212 55.212 55.858 -0.645 RESID 49 (H): CB 32.202 32.202 29.319 2.884 RESID 50 (R): CA 56.319 56.319 56.893 -0.574 RESID 50 (R): CB 29.007 29.007 28.740 0.267 RESID 51 (L): N 127.903 127.903 122.226 5.677 RESID 51 (L): CA 52.087 52.087 53.246 -1.159 RESID 51 (L): CB 42.230 42.230 42.068 0.162 RESID 52 (P): CA 64.078 64.078 64.030 0.048 RESID 52 (P): CB 32.242 32.242 31.914 0.328 RESID 53 (N): N 109.405 109.405 118.845 -9.440 RESID 53 (N): CA 52.429 52.429 53.162 -0.733 RESID 53 (N): CB 38.732 38.732 37.553 1.179 RESID 54 (N): N 113.105 113.105 120.526 -7.421 RESID 54 (N): CA 52.436 52.436 53.090 -0.654 RESID 54 (N): CB 38.706 38.706 38.482 0.224 RESID 55 (K): N 120.504 120.504 123.058 -2.554 RESID 55 (K): CA 56.777 56.777 55.910 0.867 RESID 55 (K): CB 33.503 33.503 32.928 0.575 RESID 56 (Q): N 118.654 118.654 122.329 -3.675 RESID 56 (Q): CA 54.400 54.400 55.051 -0.651 RESID 56 (Q): CB 34.329 34.329 29.663 4.666 RESID 57 (C): N 120.028 120.028 121.567 -1.539 RESID 57 (C): CA 55.269 55.269 58.443 -3.174 RESID 57 (C): CB 37.890 37.890 29.487 8.403 RESID 58 (R): N 133.452 133.452 122.995 10.457 RESID 58 (R): CA 54.333 54.333 55.795 -1.462 RESID 58 (R): CB 33.256 33.256 31.554 1.702 RESID 59 (C): N 118.654 118.654 124.295 -5.641 RESID 59 (C): CA 51.544 51.544 57.961 -6.417 RESID 59 (C): CB 34.227 34.227 26.742 7.485 RESID 60 (I): N 126.670 126.670 124.851 1.819 RESID 60 (I): CA 58.671 58.671 61.735 -3.064 RESID 60 (I): CB 36.966 36.966 37.907 -0.941 RESID 61 (N): N 128.520 128.520 121.407 7.113 RESID 61 (N): CA 53.564 53.564 53.988 -0.424 RESID 61 (N): CB 35.957 35.957 37.479 -1.522 RESID 62 (A): N 118.037 118.037 123.016 -4.979 RESID 62 (A): CA 54.056 54.056 52.334 1.722 RESID 62 (A): CB 19.966 19.966 19.313 0.653 RESID 63 (R): N 122.354 122.354 121.388 0.966 RESID 63 (R): CA 57.005 57.005 57.249 -0.244 RESID 63 (R): CB 32.836 32.836 30.581 2.256 RESID 64 (T): N 108.172 108.172 111.735 -3.563 RESID 64 (T): CA 59.844 59.844 61.179 -1.335 RESID 64 (T): CB 72.103 72.103 70.841 1.262 RESID 65 (A): N 122.970 122.970 123.707 -0.737 RESID 65 (A): CA 51.783 51.783 51.277 0.506 RESID 65 (A): CB 19.387 19.387 19.189 0.198 RESID 66 (K): N 124.203 124.203 120.902 3.301 RESID 66 (K): CA 57.623 57.623 56.600 1.023 RESID 66 (K): CB 32.099 32.099 32.099 -0.000 RESID 67 (D): N 126.053 126.053 122.123 3.930 RESID 67 (D): CA 54.613 54.613 53.265 1.348 RESID 67 (D): CB 40.490 40.490 41.568 -1.078 RESID 68 (N): N 125.437 125.437 119.355 6.082 RESID 68 (N): CA 54.576 54.576 52.851 1.725 RESID 68 (N): CB 38.713 38.713 39.070 -0.357 RESID 69 (R): N 118.037 118.037 120.644 -2.607 RESID 69 (R): CA 56.795 56.795 56.422 0.373 RESID 69 (R): CB 30.504 30.504 29.352 1.153 RESID 70 (N): N 119.271 119.271 119.157 0.114 RESID 70 (N): CA 49.687 49.687 50.475 -0.788 RESID 70 (N): CB 39.806 39.806 40.711 -0.905 RESID 71 (P): CA 64.160 64.160 63.784 0.376 RESID 72 (T): N 107.555 107.555 108.945 -1.390 RESID 72 (T): CA 64.352 64.352 62.629 1.723 RESID 72 (T): CB 68.662 68.662 67.341 1.321 RESID 73 (C): N 117.421 117.421 119.779 -2.358 RESID 73 (C): CA 54.973 54.973 57.512 -2.539 RESID 73 (C): CB 40.486 40.486 26.246 14.240 RESID 74 (W): N 121.120 121.120 123.910 -2.790 RESID 74 (W): CA 56.911 56.911 57.264 -0.353 RESID 74 (W): CB 29.504 29.504 28.144 1.360 N HA C CA CB H RESID 4 (E): 2.229 ----- ----- 2.863 -0.792 ----- RESID 5 (D): -1.870 ----- ----- 2.688 -0.462 ----- RESID 6 (W): 0.814 ----- ----- 1.817 -0.267 ----- RESID 7 (S): 2.264 ----- ----- 2.725 -0.510 ----- RESID 8 (R): -4.327 ----- ----- 0.810 1.323 ----- RESID 9 (C): -0.974 ----- ----- -2.220 20.143 ----- RESID 10 (S): -2.948 ----- ----- -2.332 -0.298 ----- RESID 16 (A): ----- ----- ----- ----- -1.119 ----- RESID 17 (T): -7.810 ----- ----- -0.648 -0.775 ----- RESID 18 (G): -2.315 ----- ----- -0.468 ----- ----- RESID 19 (V): -1.960 ----- ----- -2.204 1.196 ----- RESID 20 (L): 7.481 ----- ----- -0.967 1.444 ----- RESID 21 (W): 2.201 ----- ----- -0.025 1.730 ----- RESID 22 (R): 6.889 ----- ----- ----- ----- ----- RESID 23 (S): -1.685 ----- ----- -1.713 1.853 ----- RESID 24 (C): -3.905 ----- ----- -1.435 9.431 ----- RESID 25 (D): -3.214 ----- ----- 3.271 1.900 ----- RESID 26 (S): -3.560 ----- ----- 2.462 0.545 ----- RESID 27 (Y): -0.190 ----- ----- 2.205 1.252 ----- RESID 28 (C): -3.249 ----- ----- -1.701 8.484 ----- RESID 29 (K): 1.307 ----- ----- 2.525 1.241 ----- RESID 30 (V): -0.079 ----- ----- 2.861 1.060 ----- RESID 31 (C): -5.069 ----- ----- -1.999 13.610 ----- RESID 32 (F): -10.147 ----- ----- -0.564 2.249 ----- RESID 33 (K): -4.899 ----- ----- 0.658 -1.088 ----- RESID 34 (A): -6.880 ----- ----- -2.174 0.756 ----- RESID 35 (D): -1.940 ----- ----- 2.454 0.082 ----- RESID 36 (R): -14.674 ----- ----- -0.259 0.632 ----- RESID 37 (G): -1.244 ----- ----- 1.455 ----- ----- RESID 38 (E): 4.402 ----- ----- -1.068 3.731 ----- RESID 39 (C): ----- ----- ----- -1.796 19.026 ----- RESID 40 (Y): 5.595 ----- ----- -1.150 2.224 ----- RESID 41 (D): 2.951 ----- ----- 0.789 -1.424 ----- RESID 42 (S): 1.855 ----- ----- -2.140 -0.012 ----- RESID 43 (P): ----- ----- ----- 0.898 ----- ----- RESID 44 (S): -3.902 ----- ----- -1.139 0.561 ----- RESID 45 (L): 3.095 ----- ----- 1.766 -0.444 ----- RESID 48 (P): ----- ----- ----- 0.369 0.078 ----- RESID 49 (H): -2.242 ----- ----- -0.645 2.884 ----- RESID 50 (R): ----- ----- ----- -0.574 0.267 ----- RESID 51 (L): 5.677 ----- ----- -1.159 0.162 ----- RESID 52 (P): ----- ----- ----- 0.048 0.328 ----- RESID 53 (N): -9.440 ----- ----- -0.733 1.179 ----- RESID 54 (N): -7.421 ----- ----- -0.654 0.224 ----- RESID 55 (K): -2.554 ----- ----- 0.867 0.575 ----- RESID 56 (Q): -3.675 ----- ----- -0.651 4.666 ----- RESID 57 (C): -1.539 ----- ----- -3.174 8.403 ----- RESID 58 (R): 10.457 ----- ----- -1.462 1.702 ----- RESID 59 (C): -5.641 ----- ----- -6.417 7.485 ----- RESID 60 (I): 1.819 ----- ----- -3.064 -0.941 ----- RESID 61 (N): 7.113 ----- ----- -0.424 -1.522 ----- RESID 62 (A): -4.979 ----- ----- 1.722 0.653 ----- RESID 63 (R): 0.966 ----- ----- -0.244 2.256 ----- RESID 64 (T): -3.563 ----- ----- -1.335 1.262 ----- RESID 65 (A): -0.737 ----- ----- 0.506 0.198 ----- RESID 66 (K): 3.301 ----- ----- 1.023 -0.000 ----- RESID 67 (D): 3.930 ----- ----- 1.348 -1.078 ----- RESID 68 (N): 6.082 ----- ----- 1.725 -0.357 ----- RESID 69 (R): -2.607 ----- ----- 0.373 1.153 ----- RESID 70 (N): 0.114 ----- ----- -0.788 -0.905 ----- RESID 71 (P): ----- ----- ----- 0.376 ----- ----- RESID 72 (T): -1.390 ----- ----- 1.723 1.321 ----- RESID 73 (C): -2.358 ----- ----- -2.539 14.240 ----- RESID 74 (W): -2.790 ----- ----- -0.353 1.360 ----- DATA CS_STAT_INFO N RMS: 4.796 ppm Count: 58 Average Difference: 0.895 +/- 4.753 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.867 ppm Count: 63 Average Difference: 0.076 +/- 1.881 ppm DATA CS_STAT_INFO CB RMS: 5.079 ppm Count: 60 Average Difference: -2.229 +/- 4.603 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (F): N 125.437 125.437 120.042 5.395 RESID 3 (F): CA 61.886 61.886 58.790 3.096 RESID 3 (F): CB 38.926 38.926 38.340 0.585 RESID 4 (E): N 122.970 122.970 120.861 2.109 RESID 4 (E): CA 61.093 61.093 58.042 3.051 RESID 4 (E): CB 28.104 28.104 29.257 -1.153 RESID 5 (D): N 118.037 118.037 120.133 -2.096 RESID 5 (D): CA 57.176 57.176 54.333 2.843 RESID 5 (D): CB 40.265 40.265 40.570 -0.305 RESID 6 (W): N 122.970 122.970 122.096 0.874 RESID 6 (W): CA 60.595 60.595 58.238 2.357 RESID 6 (W): CB 29.109 29.109 29.430 -0.321 RESID 7 (S): N 118.654 118.654 116.444 2.210 RESID 7 (S): CA 61.232 61.232 58.401 2.831 RESID 7 (S): CB 62.497 62.497 62.988 -0.491 RESID 8 (R): N 117.421 117.421 121.664 -4.243 RESID 8 (R): CA 58.364 58.364 57.085 1.279 RESID 8 (R): CB 30.354 30.354 28.878 1.476 RESID 9 (C): N 115.571 115.571 119.847 -4.276 RESID 9 (C): CA 55.950 55.950 58.622 -2.672 RESID 9 (C): CB 47.699 47.699 26.711 20.988 RESID 10 (S): N 115.571 115.571 116.839 -1.268 RESID 10 (S): CA 55.209 55.209 57.035 -1.826 RESID 10 (S): CB 62.928 62.928 64.355 -1.427 RESID 16 (A): CB 19.334 19.334 18.884 0.450 RESID 17 (T): N 107.555 107.555 114.442 -6.887 RESID 17 (T): CA 62.232 62.232 62.210 0.022 RESID 17 (T): CB 69.524 69.524 70.518 -0.994 RESID 18 (G): N 108.172 108.172 109.839 -1.667 RESID 18 (G): CA 45.595 45.595 44.339 1.256 RESID 19 (V): N 118.654 118.654 119.261 -0.607 RESID 19 (V): CA 62.521 62.521 62.330 0.191 RESID 19 (V): CB 32.665 32.665 30.814 1.851 RESID 20 (L): N 126.670 126.670 121.311 5.359 RESID 20 (L): CA 55.370 55.370 55.397 -0.027 RESID 20 (L): CB 41.927 41.927 41.283 0.644 RESID 21 (W): N 124.203 124.203 121.364 2.839 RESID 21 (W): CA 58.519 58.519 56.338 2.181 RESID 21 (W): CB 29.468 29.468 29.598 -0.130 RESID 22 (R): N 126.053 126.053 122.062 3.991 RESID 23 (S): N 114.954 114.954 112.592 2.362 RESID 23 (S): CA 57.797 57.797 57.946 -0.149 RESID 23 (S): CB 64.693 64.693 63.067 1.626 RESID 24 (C): N 116.804 116.804 121.462 -4.658 RESID 24 (C): CA 58.181 58.181 61.229 -3.048 RESID 24 (C): CB 36.585 36.585 26.286 10.299 RESID 25 (D): N 117.421 117.421 120.784 -3.363 RESID 25 (D): CA 59.173 59.173 55.952 3.221 RESID 25 (D): CB 42.837 42.837 40.996 1.841 RESID 26 (S): N 111.255 111.255 114.992 -3.737 RESID 26 (S): CA 61.720 61.720 59.396 2.324 RESID 26 (S): CB 63.193 63.193 62.478 0.715 RESID 27 (Y): N 121.737 121.737 122.210 -0.473 RESID 27 (Y): CA 60.858 60.858 59.340 1.518 RESID 27 (Y): CB 38.829 38.829 37.506 1.323 RESID 28 (C): N 116.804 116.804 119.819 -3.015 RESID 28 (C): CA 58.628 58.628 60.449 -1.821 RESID 28 (C): CB 35.176 35.176 26.755 8.421 RESID 29 (K): N 122.970 122.970 120.678 2.292 RESID 29 (K): CA 60.631 60.631 57.388 3.243 RESID 29 (K): CB 33.459 33.459 32.435 1.024 RESID 30 (V): N 117.421 117.421 119.907 -2.486 RESID 30 (V): CA 66.003 66.003 63.558 2.445 RESID 30 (V): CB 32.329 32.329 31.907 0.422 RESID 31 (C): N 114.338 114.338 118.151 -3.813 RESID 31 (C): CA 57.309 57.309 58.688 -1.379 RESID 31 (C): CB 39.718 39.718 26.330 13.388 RESID 32 (F): N 110.638 110.638 119.954 -9.316 RESID 32 (F): CA 57.407 57.407 57.465 -0.058 RESID 32 (F): CB 40.352 40.352 38.634 1.718 RESID 33 (K): N 116.188 116.188 121.103 -4.915 RESID 33 (K): CA 57.063 57.063 56.591 0.472 RESID 33 (K): CB 30.158 30.158 30.966 -0.808 RESID 34 (A): N 116.188 116.188 123.414 -7.226 RESID 34 (A): CA 50.227 50.227 52.351 -2.124 RESID 34 (A): CB 20.180 20.180 19.349 0.831 RESID 35 (D): N 117.421 117.421 119.613 -2.192 RESID 35 (D): CA 57.638 57.638 55.107 2.531 RESID 35 (D): CB 41.053 41.053 41.019 0.034 RESID 36 (R): N 103.856 103.856 118.973 -15.117 RESID 36 (R): CA 54.758 54.758 55.284 -0.526 RESID 36 (R): CB 31.603 31.603 31.420 0.183 RESID 37 (G): N 107.517 107.517 109.835 -2.318 RESID 37 (G): CA 45.952 45.952 44.579 1.373 RESID 38 (E): N 125.437 125.437 121.911 3.526 RESID 38 (E): CA 54.778 54.778 55.818 -1.040 RESID 38 (E): CB 33.974 33.974 31.017 2.957 RESID 39 (C): CA 56.206 56.206 58.362 -2.156 RESID 39 (C): CB 44.411 44.411 26.475 17.936 RESID 40 (Y): N 126.670 126.670 120.785 5.885 RESID 40 (Y): CA 55.436 55.436 56.454 -1.018 RESID 40 (Y): CB 41.474 41.474 38.991 2.483 RESID 41 (D): N 123.587 123.587 121.651 1.936 RESID 41 (D): CA 54.161 54.161 53.650 0.511 RESID 41 (D): CB 41.344 41.344 41.560 -0.216 RESID 42 (S): N 119.887 119.887 120.719 -0.832 RESID 42 (S): CA 55.311 55.311 56.977 -1.666 RESID 42 (S): CB 63.971 63.971 64.075 -0.104 RESID 43 (P): CA 64.562 64.562 63.699 0.863 RESID 44 (S): N 111.255 111.255 114.865 -3.610 RESID 44 (S): CA 57.547 57.547 58.689 -1.142 RESID 44 (S): CB 63.439 63.439 62.637 0.802 RESID 45 (L): N 126.053 126.053 124.062 1.991 RESID 45 (L): CA 55.959 55.959 54.392 1.567 RESID 45 (L): CB 43.127 43.127 42.604 0.523 RESID 48 (P): CA 64.133 64.133 64.744 -0.611 RESID 48 (P): CB 31.253 31.253 31.308 -0.056 RESID 49 (H): N 117.421 117.421 121.663 -4.242 RESID 49 (H): CA 55.212 55.212 57.074 -1.861 RESID 49 (H): CB 32.202 32.202 28.017 4.185 RESID 50 (R): CA 56.319 56.319 56.561 -0.242 RESID 50 (R): CB 29.007 29.007 30.535 -1.528 RESID 51 (L): N 127.903 127.903 117.964 9.939 RESID 51 (L): CA 52.087 52.087 54.361 -2.274 RESID 51 (L): CB 42.230 42.230 41.075 1.155 RESID 52 (P): CA 64.078 64.078 65.087 -1.009 RESID 52 (P): CB 32.242 32.242 31.475 0.767 RESID 53 (N): N 109.405 109.405 116.899 -7.494 RESID 53 (N): CA 52.429 52.429 52.898 -0.469 RESID 53 (N): CB 38.732 38.732 38.167 0.565 RESID 54 (N): N 113.105 113.105 119.584 -6.479 RESID 54 (N): CA 52.436 52.436 52.658 -0.222 RESID 54 (N): CB 38.706 38.706 38.325 0.381 RESID 55 (K): N 120.504 120.504 122.417 -1.913 RESID 55 (K): CA 56.777 56.777 55.952 0.825 RESID 55 (K): CB 33.503 33.503 32.650 0.853 RESID 56 (Q): N 118.654 118.654 120.929 -2.275 RESID 56 (Q): CA 54.400 54.400 55.013 -0.613 RESID 56 (Q): CB 34.329 34.329 30.820 3.509 RESID 57 (C): N 120.028 120.028 120.533 -0.505 RESID 57 (C): CA 55.269 55.269 58.517 -3.248 RESID 57 (C): CB 37.890 37.890 29.707 8.183 RESID 58 (R): N 133.452 133.452 123.045 10.407 RESID 58 (R): CA 54.333 54.333 55.795 -1.462 RESID 58 (R): CB 33.256 33.256 31.241 2.015 RESID 59 (C): N 118.654 118.654 124.703 -6.049 RESID 59 (C): CA 51.544 51.544 57.902 -6.358 RESID 59 (C): CB 34.227 34.227 26.721 7.506 RESID 60 (I): N 126.670 126.670 124.571 2.099 RESID 60 (I): CA 58.671 58.671 61.653 -2.982 RESID 60 (I): CB 36.966 36.966 37.976 -1.010 RESID 61 (N): N 128.520 128.520 120.960 7.560 RESID 61 (N): CA 53.564 53.564 54.028 -0.464 RESID 61 (N): CB 35.957 35.957 37.423 -1.466 RESID 62 (A): N 118.037 118.037 122.928 -4.891 RESID 62 (A): CA 54.056 54.056 52.327 1.730 RESID 62 (A): CB 19.966 19.966 19.357 0.609 RESID 63 (R): N 122.354 122.354 120.925 1.429 RESID 63 (R): CA 57.005 57.005 57.024 -0.019 RESID 63 (R): CB 32.836 32.836 30.910 1.926 RESID 64 (T): N 108.172 108.172 111.656 -3.484 RESID 64 (T): CA 59.844 59.844 61.221 -1.377 RESID 64 (T): CB 72.103 72.103 70.795 1.308 RESID 65 (A): N 122.970 122.970 123.550 -0.580 RESID 65 (A): CA 51.783 51.783 51.297 0.486 RESID 65 (A): CB 19.387 19.387 19.079 0.308 RESID 66 (K): N 124.203 124.203 120.138 4.065 RESID 66 (K): CA 57.623 57.623 55.904 1.719 RESID 66 (K): CB 32.099 32.099 32.447 -0.348 RESID 67 (D): N 126.053 126.053 121.154 4.899 RESID 67 (D): CA 54.613 54.613 53.285 1.328 RESID 67 (D): CB 40.490 40.490 41.804 -1.314 RESID 68 (N): N 125.437 125.437 119.382 6.055 RESID 68 (N): CA 54.576 54.576 52.678 1.899 RESID 68 (N): CB 38.713 38.713 38.614 0.100 RESID 69 (R): N 118.037 118.037 121.211 -3.174 RESID 69 (R): CA 56.795 56.795 56.617 0.178 RESID 69 (R): CB 30.504 30.504 29.330 1.174 RESID 70 (N): N 119.271 119.271 120.713 -1.442 RESID 70 (N): CA 49.687 49.687 51.017 -1.330 RESID 70 (N): CB 39.806 39.806 40.183 -0.377 RESID 71 (P): CA 64.160 64.160 64.552 -0.392 RESID 72 (T): N 107.555 107.555 109.742 -2.187 RESID 72 (T): CA 64.352 64.352 62.272 2.080 RESID 72 (T): CB 68.662 68.662 67.553 1.109 RESID 73 (C): N 117.421 117.421 120.369 -2.948 RESID 73 (C): CA 54.973 54.973 57.609 -2.636 RESID 73 (C): CB 40.486 40.486 25.783 14.703 RESID 74 (W): N 121.120 121.120 123.823 -2.703 RESID 74 (W): CA 56.911 56.911 58.101 -1.190 RESID 74 (W): CB 29.504 29.504 29.098 0.406 N HA C CA CB H RESID 4 (E): 2.109 ----- ----- 3.051 -1.153 ----- RESID 5 (D): -2.096 ----- ----- 2.843 -0.305 ----- RESID 6 (W): 0.874 ----- ----- 2.357 -0.321 ----- RESID 7 (S): 2.210 ----- ----- 2.831 -0.491 ----- RESID 8 (R): -4.243 ----- ----- 1.279 1.476 ----- RESID 9 (C): -4.276 ----- ----- -2.672 20.988 ----- RESID 10 (S): -1.268 ----- ----- -1.826 -1.427 ----- RESID 16 (A): ----- ----- ----- ----- 0.450 ----- RESID 17 (T): -6.887 ----- ----- 0.022 -0.994 ----- RESID 18 (G): -1.667 ----- ----- 1.256 ----- ----- RESID 19 (V): -0.607 ----- ----- 0.191 1.851 ----- RESID 20 (L): 5.359 ----- ----- -0.027 0.644 ----- RESID 21 (W): 2.839 ----- ----- 2.181 -0.130 ----- RESID 22 (R): 3.991 ----- ----- ----- ----- ----- RESID 23 (S): 2.362 ----- ----- -0.149 1.626 ----- RESID 24 (C): -4.658 ----- ----- -3.048 10.299 ----- RESID 25 (D): -3.363 ----- ----- 3.221 1.841 ----- RESID 26 (S): -3.737 ----- ----- 2.324 0.715 ----- RESID 27 (Y): -0.473 ----- ----- 1.518 1.323 ----- RESID 28 (C): -3.015 ----- ----- -1.821 8.421 ----- RESID 29 (K): 2.292 ----- ----- 3.243 1.024 ----- RESID 30 (V): -2.486 ----- ----- 2.445 0.422 ----- RESID 31 (C): -3.813 ----- ----- -1.379 13.388 ----- RESID 32 (F): -9.316 ----- ----- -0.058 1.718 ----- RESID 33 (K): -4.915 ----- ----- 0.472 -0.808 ----- RESID 34 (A): -7.226 ----- ----- -2.124 0.831 ----- RESID 35 (D): -2.192 ----- ----- 2.531 0.034 ----- RESID 36 (R): -15.117 ----- ----- -0.526 0.183 ----- RESID 37 (G): -2.318 ----- ----- 1.373 ----- ----- RESID 38 (E): 3.526 ----- ----- -1.040 2.957 ----- RESID 39 (C): ----- ----- ----- -2.156 17.936 ----- RESID 40 (Y): 5.885 ----- ----- -1.018 2.483 ----- RESID 41 (D): 1.936 ----- ----- 0.511 -0.216 ----- RESID 42 (S): -0.832 ----- ----- -1.666 -0.104 ----- RESID 43 (P): ----- ----- ----- 0.863 ----- ----- RESID 44 (S): -3.610 ----- ----- -1.142 0.802 ----- RESID 45 (L): 1.991 ----- ----- 1.567 0.523 ----- RESID 48 (P): ----- ----- ----- -0.611 -0.056 ----- RESID 49 (H): -4.242 ----- ----- -1.861 4.185 ----- RESID 50 (R): ----- ----- ----- -0.242 -1.528 ----- RESID 51 (L): 9.939 ----- ----- -2.274 1.155 ----- RESID 52 (P): ----- ----- ----- -1.009 0.767 ----- RESID 53 (N): -7.494 ----- ----- -0.469 0.565 ----- RESID 54 (N): -6.479 ----- ----- -0.222 0.381 ----- RESID 55 (K): -1.913 ----- ----- 0.825 0.853 ----- RESID 56 (Q): -2.275 ----- ----- -0.613 3.509 ----- RESID 57 (C): -0.505 ----- ----- -3.248 8.183 ----- RESID 58 (R): 10.407 ----- ----- -1.462 2.015 ----- RESID 59 (C): -6.049 ----- ----- -6.358 7.506 ----- RESID 60 (I): 2.099 ----- ----- -2.982 -1.010 ----- RESID 61 (N): 7.560 ----- ----- -0.464 -1.466 ----- RESID 62 (A): -4.891 ----- ----- 1.730 0.609 ----- RESID 63 (R): 1.429 ----- ----- -0.019 1.926 ----- RESID 64 (T): -3.484 ----- ----- -1.377 1.308 ----- RESID 65 (A): -0.580 ----- ----- 0.486 0.308 ----- RESID 66 (K): 4.065 ----- ----- 1.719 -0.348 ----- RESID 67 (D): 4.899 ----- ----- 1.328 -1.314 ----- RESID 68 (N): 6.055 ----- ----- 1.899 0.100 ----- RESID 69 (R): -3.174 ----- ----- 0.178 1.174 ----- RESID 70 (N): -1.442 ----- ----- -1.330 -0.377 ----- RESID 71 (P): ----- ----- ----- -0.392 ----- ----- RESID 72 (T): -2.187 ----- ----- 2.080 1.109 ----- RESID 73 (C): -2.948 ----- ----- -2.636 14.703 ----- RESID 74 (W): -2.703 ----- ----- -1.190 0.406 ----- DATA CS_STAT_INFO N RMS: 4.774 ppm Count: 58 Average Difference: 0.884 +/- 4.733 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.941 ppm Count: 63 Average Difference: -0.000 +/- 1.957 ppm DATA CS_STAT_INFO CB RMS: 5.086 ppm Count: 60 Average Difference: -2.187 +/- 4.631 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (F): N 125.437 125.437 120.778 4.659 RESID 3 (F): CA 61.886 61.886 59.749 2.137 RESID 3 (F): CB 38.926 38.926 38.585 0.341 RESID 4 (E): N 122.970 122.970 121.365 1.605 RESID 4 (E): CA 61.093 61.093 58.117 2.976 RESID 4 (E): CB 28.104 28.104 28.881 -0.777 RESID 5 (D): N 118.037 118.037 119.964 -1.927 RESID 5 (D): CA 57.176 57.176 55.084 2.092 RESID 5 (D): CB 40.265 40.265 40.553 -0.288 RESID 6 (W): N 122.970 122.970 123.007 -0.037 RESID 6 (W): CA 60.595 60.595 59.296 1.299 RESID 6 (W): CB 29.109 29.109 29.028 0.081 RESID 7 (S): N 118.654 118.654 115.705 2.949 RESID 7 (S): CA 61.232 61.232 58.536 2.696 RESID 7 (S): CB 62.497 62.497 62.644 -0.147 RESID 8 (R): N 117.421 117.421 121.165 -3.744 RESID 8 (R): CA 58.364 58.364 57.102 1.262 RESID 8 (R): CB 30.354 30.354 29.932 0.422 RESID 9 (C): N 115.571 115.571 119.477 -3.906 RESID 9 (C): CA 55.950 55.950 58.638 -2.688 RESID 9 (C): CB 47.699 47.699 26.732 20.967 RESID 10 (S): N 115.571 115.571 117.393 -1.822 RESID 10 (S): CA 55.209 55.209 57.510 -2.301 RESID 10 (S): CB 62.928 62.928 63.836 -0.908 RESID 16 (A): CB 19.334 19.334 18.983 0.351 RESID 17 (T): N 107.555 107.555 116.495 -8.940 RESID 17 (T): CA 62.232 62.232 62.845 -0.613 RESID 17 (T): CB 69.524 69.524 68.562 0.962 RESID 18 (G): N 108.172 108.172 111.027 -2.855 RESID 18 (G): CA 45.595 45.595 45.009 0.586 RESID 19 (V): N 118.654 118.654 119.835 -1.181 RESID 19 (V): CA 62.521 62.521 62.882 -0.361 RESID 19 (V): CB 32.665 32.665 33.259 -0.594 RESID 20 (L): N 126.670 126.670 122.564 4.106 RESID 20 (L): CA 55.370 55.370 56.744 -1.374 RESID 20 (L): CB 41.927 41.927 40.507 1.420 RESID 21 (W): N 124.203 124.203 123.564 0.639 RESID 21 (W): CA 58.519 58.519 56.726 1.793 RESID 21 (W): CB 29.468 29.468 29.804 -0.336 RESID 22 (R): N 126.053 126.053 122.573 3.480 RESID 23 (S): N 114.954 114.954 114.577 0.377 RESID 23 (S): CA 57.797 57.797 58.608 -0.812 RESID 23 (S): CB 64.693 64.693 61.454 3.239 RESID 24 (C): N 116.804 116.804 122.357 -5.553 RESID 24 (C): CA 58.181 58.181 61.448 -3.267 RESID 24 (C): CB 36.585 36.585 26.145 10.440 RESID 25 (D): N 117.421 117.421 120.337 -2.916 RESID 25 (D): CA 59.173 59.173 55.990 3.183 RESID 25 (D): CB 42.837 42.837 40.904 1.933 RESID 26 (S): N 111.255 111.255 114.788 -3.533 RESID 26 (S): CA 61.720 61.720 59.000 2.720 RESID 26 (S): CB 63.193 63.193 62.629 0.564 RESID 27 (Y): N 121.737 121.737 122.353 -0.616 RESID 27 (Y): CA 60.858 60.858 59.246 1.612 RESID 27 (Y): CB 38.829 38.829 37.465 1.364 RESID 28 (C): N 116.804 116.804 119.844 -3.040 RESID 28 (C): CA 58.628 58.628 60.600 -1.972 RESID 28 (C): CB 35.176 35.176 26.714 8.462 RESID 29 (K): N 122.970 122.970 120.616 2.354 RESID 29 (K): CA 60.631 60.631 57.489 3.142 RESID 29 (K): CB 33.459 33.459 32.415 1.044 RESID 30 (V): N 117.421 117.421 120.172 -2.751 RESID 30 (V): CA 66.003 66.003 63.551 2.452 RESID 30 (V): CB 32.329 32.329 31.691 0.638 RESID 31 (C): N 114.338 114.338 118.884 -4.546 RESID 31 (C): CA 57.309 57.309 59.221 -1.912 RESID 31 (C): CB 39.718 39.718 26.119 13.598 RESID 32 (F): N 110.638 110.638 120.502 -9.864 RESID 32 (F): CA 57.407 57.407 57.791 -0.384 RESID 32 (F): CB 40.352 40.352 38.239 2.113 RESID 33 (K): N 116.188 116.188 120.967 -4.779 RESID 33 (K): CA 57.063 57.063 56.460 0.603 RESID 33 (K): CB 30.158 30.158 31.027 -0.869 RESID 34 (A): N 116.188 116.188 123.259 -7.071 RESID 34 (A): CA 50.227 50.227 52.336 -2.109 RESID 34 (A): CB 20.180 20.180 19.340 0.840 RESID 35 (D): N 117.421 117.421 119.610 -2.189 RESID 35 (D): CA 57.638 57.638 55.104 2.534 RESID 35 (D): CB 41.053 41.053 41.020 0.033 RESID 36 (R): N 103.856 103.856 119.043 -15.187 RESID 36 (R): CA 54.758 54.758 55.281 -0.523 RESID 36 (R): CB 31.603 31.603 31.433 0.170 RESID 37 (G): N 107.517 107.517 109.806 -2.289 RESID 37 (G): CA 45.952 45.952 44.555 1.397 RESID 38 (E): N 125.437 125.437 121.914 3.523 RESID 38 (E): CA 54.778 54.778 55.946 -1.168 RESID 38 (E): CB 33.974 33.974 30.813 3.161 RESID 39 (C): CA 56.206 56.206 58.272 -2.066 RESID 39 (C): CB 44.411 44.411 26.001 18.410 RESID 40 (Y): N 126.670 126.670 120.377 6.293 RESID 40 (Y): CA 55.436 55.436 56.071 -0.635 RESID 40 (Y): CB 41.474 41.474 38.893 2.581 RESID 41 (D): N 123.587 123.587 121.358 2.229 RESID 41 (D): CA 54.161 54.161 53.789 0.372 RESID 41 (D): CB 41.344 41.344 41.468 -0.124 RESID 42 (S): N 119.887 119.887 120.966 -1.079 RESID 42 (S): CA 55.311 55.311 57.090 -1.779 RESID 42 (S): CB 63.971 63.971 63.834 0.137 RESID 43 (P): CA 64.562 64.562 63.425 1.137 RESID 44 (S): N 111.255 111.255 115.553 -4.298 RESID 44 (S): CA 57.547 57.547 58.682 -1.135 RESID 44 (S): CB 63.439 63.439 62.652 0.787 RESID 45 (L): N 126.053 126.053 123.772 2.281 RESID 45 (L): CA 55.959 55.959 54.427 1.532 RESID 45 (L): CB 43.127 43.127 42.290 0.837 RESID 48 (P): CA 64.133 64.133 63.662 0.471 RESID 48 (P): CB 31.253 31.253 30.383 0.870 RESID 49 (H): N 117.421 117.421 118.833 -1.412 RESID 49 (H): CA 55.212 55.212 57.105 -1.893 RESID 49 (H): CB 32.202 32.202 26.963 5.239 RESID 50 (R): CA 56.319 56.319 55.641 0.678 RESID 50 (R): CB 29.007 29.007 30.443 -1.436 RESID 51 (L): N 127.903 127.903 122.706 5.197 RESID 51 (L): CA 52.087 52.087 56.539 -4.452 RESID 51 (L): CB 42.230 42.230 40.157 2.074 RESID 52 (P): CA 64.078 64.078 64.963 -0.885 RESID 52 (P): CB 32.242 32.242 31.493 0.749 RESID 53 (N): N 109.405 109.405 115.992 -6.587 RESID 53 (N): CA 52.429 52.429 52.892 -0.463 RESID 53 (N): CB 38.732 38.732 38.388 0.344 RESID 54 (N): N 113.105 113.105 120.955 -7.850 RESID 54 (N): CA 52.436 52.436 53.196 -0.760 RESID 54 (N): CB 38.706 38.706 38.661 0.045 RESID 55 (K): N 120.504 120.504 123.223 -2.719 RESID 55 (K): CA 56.777 56.777 55.616 1.161 RESID 55 (K): CB 33.503 33.503 32.705 0.798 RESID 56 (Q): N 118.654 118.654 121.000 -2.346 RESID 56 (Q): CA 54.400 54.400 55.075 -0.675 RESID 56 (Q): CB 34.329 34.329 30.933 3.396 RESID 57 (C): N 120.028 120.028 120.344 -0.316 RESID 57 (C): CA 55.269 55.269 58.493 -3.224 RESID 57 (C): CB 37.890 37.890 29.398 8.492 RESID 58 (R): N 133.452 133.452 123.121 10.331 RESID 58 (R): CA 54.333 54.333 55.922 -1.589 RESID 58 (R): CB 33.256 33.256 30.834 2.422 RESID 59 (C): N 118.654 118.654 124.838 -6.184 RESID 59 (C): CA 51.544 51.544 57.912 -6.368 RESID 59 (C): CB 34.227 34.227 26.720 7.507 RESID 60 (I): N 126.670 126.670 124.653 2.017 RESID 60 (I): CA 58.671 58.671 61.676 -3.005 RESID 60 (I): CB 36.966 36.966 37.947 -0.981 RESID 61 (N): N 128.520 128.520 121.113 7.407 RESID 61 (N): CA 53.564 53.564 54.008 -0.444 RESID 61 (N): CB 35.957 35.957 37.433 -1.476 RESID 62 (A): N 118.037 118.037 122.967 -4.930 RESID 62 (A): CA 54.056 54.056 52.364 1.692 RESID 62 (A): CB 19.966 19.966 19.346 0.620 RESID 63 (R): N 122.354 122.354 121.145 1.209 RESID 63 (R): CA 57.005 57.005 57.173 -0.168 RESID 63 (R): CB 32.836 32.836 30.658 2.178 RESID 64 (T): N 108.172 108.172 111.950 -3.778 RESID 64 (T): CA 59.844 59.844 61.184 -1.340 RESID 64 (T): CB 72.103 72.103 70.856 1.247 RESID 65 (A): N 122.970 122.970 123.797 -0.827 RESID 65 (A): CA 51.783 51.783 51.368 0.415 RESID 65 (A): CB 19.387 19.387 18.943 0.444 RESID 66 (K): N 124.203 124.203 119.869 4.334 RESID 66 (K): CA 57.623 57.623 56.131 1.492 RESID 66 (K): CB 32.099 32.099 32.288 -0.189 RESID 67 (D): N 126.053 126.053 120.692 5.361 RESID 67 (D): CA 54.613 54.613 53.244 1.369 RESID 67 (D): CB 40.490 40.490 41.310 -0.820 RESID 68 (N): N 125.437 125.437 121.786 3.651 RESID 68 (N): CA 54.576 54.576 52.488 2.088 RESID 68 (N): CB 38.713 38.713 38.680 0.033 RESID 69 (R): N 118.037 118.037 121.346 -3.309 RESID 69 (R): CA 56.795 56.795 56.338 0.457 RESID 69 (R): CB 30.504 30.504 29.728 0.776 RESID 70 (N): N 119.271 119.271 121.010 -1.739 RESID 70 (N): CA 49.687 49.687 51.652 -1.965 RESID 70 (N): CB 39.806 39.806 40.513 -0.707 RESID 71 (P): CA 64.160 64.160 64.584 -0.424 RESID 72 (T): N 107.555 107.555 110.354 -2.799 RESID 72 (T): CA 64.352 64.352 63.137 1.215 RESID 72 (T): CB 68.662 68.662 67.476 1.186 RESID 73 (C): N 117.421 117.421 119.700 -2.279 RESID 73 (C): CA 54.973 54.973 57.294 -2.321 RESID 73 (C): CB 40.486 40.486 25.663 14.823 RESID 74 (W): N 121.120 121.120 123.778 -2.658 RESID 74 (W): CA 56.911 56.911 57.852 -0.941 RESID 74 (W): CB 29.504 29.504 29.187 0.317 N HA C CA CB H RESID 4 (E): 1.605 ----- ----- 2.976 -0.777 ----- RESID 5 (D): -1.927 ----- ----- 2.092 -0.288 ----- RESID 6 (W): -0.037 ----- ----- 1.299 0.081 ----- RESID 7 (S): 2.949 ----- ----- 2.696 -0.147 ----- RESID 8 (R): -3.744 ----- ----- 1.262 0.422 ----- RESID 9 (C): -3.906 ----- ----- -2.688 20.967 ----- RESID 10 (S): -1.822 ----- ----- -2.301 -0.908 ----- RESID 16 (A): ----- ----- ----- ----- 0.351 ----- RESID 17 (T): -8.940 ----- ----- -0.613 0.962 ----- RESID 18 (G): -2.855 ----- ----- 0.586 ----- ----- RESID 19 (V): -1.181 ----- ----- -0.361 -0.594 ----- RESID 20 (L): 4.106 ----- ----- -1.374 1.420 ----- RESID 21 (W): 0.639 ----- ----- 1.793 -0.336 ----- RESID 22 (R): 3.480 ----- ----- ----- ----- ----- RESID 23 (S): 0.377 ----- ----- -0.812 3.239 ----- RESID 24 (C): -5.553 ----- ----- -3.267 10.440 ----- RESID 25 (D): -2.916 ----- ----- 3.183 1.933 ----- RESID 26 (S): -3.533 ----- ----- 2.720 0.564 ----- RESID 27 (Y): -0.616 ----- ----- 1.612 1.364 ----- RESID 28 (C): -3.040 ----- ----- -1.972 8.462 ----- RESID 29 (K): 2.354 ----- ----- 3.142 1.044 ----- RESID 30 (V): -2.751 ----- ----- 2.452 0.638 ----- RESID 31 (C): -4.546 ----- ----- -1.912 13.598 ----- RESID 32 (F): -9.864 ----- ----- -0.384 2.113 ----- RESID 33 (K): -4.779 ----- ----- 0.603 -0.869 ----- RESID 34 (A): -7.071 ----- ----- -2.109 0.840 ----- RESID 35 (D): -2.189 ----- ----- 2.534 0.033 ----- RESID 36 (R): -15.187 ----- ----- -0.523 0.170 ----- RESID 37 (G): -2.289 ----- ----- 1.397 ----- ----- RESID 38 (E): 3.523 ----- ----- -1.168 3.161 ----- RESID 39 (C): ----- ----- ----- -2.066 18.410 ----- RESID 40 (Y): 6.293 ----- ----- -0.635 2.581 ----- RESID 41 (D): 2.229 ----- ----- 0.372 -0.124 ----- RESID 42 (S): -1.079 ----- ----- -1.779 0.137 ----- RESID 43 (P): ----- ----- ----- 1.137 ----- ----- RESID 44 (S): -4.298 ----- ----- -1.135 0.787 ----- RESID 45 (L): 2.281 ----- ----- 1.532 0.837 ----- RESID 48 (P): ----- ----- ----- 0.471 0.870 ----- RESID 49 (H): -1.412 ----- ----- -1.893 5.239 ----- RESID 50 (R): ----- ----- ----- 0.678 -1.436 ----- RESID 51 (L): 5.197 ----- ----- -4.452 2.074 ----- RESID 52 (P): ----- ----- ----- -0.885 0.749 ----- RESID 53 (N): -6.587 ----- ----- -0.463 0.344 ----- RESID 54 (N): -7.850 ----- ----- -0.760 0.045 ----- RESID 55 (K): -2.719 ----- ----- 1.161 0.798 ----- RESID 56 (Q): -2.346 ----- ----- -0.675 3.396 ----- RESID 57 (C): -0.316 ----- ----- -3.224 8.492 ----- RESID 58 (R): 10.331 ----- ----- -1.589 2.422 ----- RESID 59 (C): -6.184 ----- ----- -6.368 7.507 ----- RESID 60 (I): 2.017 ----- ----- -3.005 -0.981 ----- RESID 61 (N): 7.407 ----- ----- -0.444 -1.476 ----- RESID 62 (A): -4.930 ----- ----- 1.692 0.620 ----- RESID 63 (R): 1.209 ----- ----- -0.168 2.178 ----- RESID 64 (T): -3.778 ----- ----- -1.340 1.247 ----- RESID 65 (A): -0.827 ----- ----- 0.415 0.444 ----- RESID 66 (K): 4.334 ----- ----- 1.492 -0.189 ----- RESID 67 (D): 5.361 ----- ----- 1.369 -0.820 ----- RESID 68 (N): 3.651 ----- ----- 2.088 0.033 ----- RESID 69 (R): -3.309 ----- ----- 0.457 0.776 ----- RESID 70 (N): -1.739 ----- ----- -1.965 -0.707 ----- RESID 71 (P): ----- ----- ----- -0.424 ----- ----- RESID 72 (T): -2.799 ----- ----- 1.215 1.186 ----- RESID 73 (C): -2.279 ----- ----- -2.321 14.823 ----- RESID 74 (W): -2.658 ----- ----- -0.941 0.317 ----- DATA CS_STAT_INFO N RMS: 4.666 ppm Count: 58 Average Difference: 1.204 +/- 4.547 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.972 ppm Count: 63 Average Difference: 0.150 +/- 1.982 ppm DATA CS_STAT_INFO CB RMS: 5.174 ppm Count: 60 Average Difference: -2.313 +/- 4.667 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (F): N 125.437 125.437 119.918 5.519 RESID 3 (F): CA 61.886 61.886 58.823 3.063 RESID 3 (F): CB 38.926 38.926 38.431 0.495 RESID 4 (E): N 122.970 122.970 121.267 1.703 RESID 4 (E): CA 61.093 61.093 58.221 2.872 RESID 4 (E): CB 28.104 28.104 29.249 -1.145 RESID 5 (D): N 118.037 118.037 120.340 -2.303 RESID 5 (D): CA 57.176 57.176 54.843 2.333 RESID 5 (D): CB 40.265 40.265 40.753 -0.488 RESID 6 (W): N 122.970 122.970 122.658 0.312 RESID 6 (W): CA 60.595 60.595 58.725 1.870 RESID 6 (W): CB 29.109 29.109 29.248 -0.139 RESID 7 (S): N 118.654 118.654 116.383 2.271 RESID 7 (S): CA 61.232 61.232 58.909 2.323 RESID 7 (S): CB 62.497 62.497 62.806 -0.309 RESID 8 (R): N 117.421 117.421 121.208 -3.787 RESID 8 (R): CA 58.364 58.364 57.024 1.340 RESID 8 (R): CB 30.354 30.354 29.879 0.475 RESID 9 (C): N 115.571 115.571 119.175 -3.604 RESID 9 (C): CA 55.950 55.950 58.280 -2.330 RESID 9 (C): CB 47.699 47.699 27.154 20.545 RESID 10 (S): N 115.571 115.571 116.998 -1.427 RESID 10 (S): CA 55.209 55.209 57.008 -1.799 RESID 10 (S): CB 62.928 62.928 63.350 -0.422 RESID 16 (A): CB 19.334 19.334 19.751 -0.417 RESID 17 (T): N 107.555 107.555 114.053 -6.498 RESID 17 (T): CA 62.232 62.232 63.405 -1.173 RESID 17 (T): CB 69.524 69.524 68.985 0.539 RESID 18 (G): N 108.172 108.172 109.210 -1.038 RESID 18 (G): CA 45.595 45.595 45.206 0.389 RESID 19 (V): N 118.654 118.654 122.294 -3.640 RESID 19 (V): CA 62.521 62.521 61.915 0.606 RESID 19 (V): CB 32.665 32.665 32.714 -0.049 RESID 20 (L): N 126.670 126.670 125.323 1.347 RESID 20 (L): CA 55.370 55.370 54.911 0.459 RESID 20 (L): CB 41.927 41.927 43.723 -1.796 RESID 21 (W): N 124.203 124.203 123.172 1.031 RESID 21 (W): CA 58.519 58.519 58.202 0.317 RESID 21 (W): CB 29.468 29.468 29.433 0.035 RESID 22 (R): N 126.053 126.053 120.602 5.451 RESID 23 (S): N 114.954 114.954 114.151 0.803 RESID 23 (S): CA 57.797 57.797 59.405 -1.608 RESID 23 (S): CB 64.693 64.693 61.621 3.072 RESID 24 (C): N 116.804 116.804 118.889 -2.085 RESID 24 (C): CA 58.181 58.181 60.347 -2.166 RESID 24 (C): CB 36.585 36.585 26.861 9.724 RESID 25 (D): N 117.421 117.421 121.993 -4.572 RESID 25 (D): CA 59.173 59.173 56.367 2.806 RESID 25 (D): CB 42.837 42.837 41.116 1.721 RESID 26 (S): N 111.255 111.255 114.607 -3.352 RESID 26 (S): CA 61.720 61.720 58.991 2.729 RESID 26 (S): CB 63.193 63.193 62.628 0.565 RESID 27 (Y): N 121.737 121.737 122.281 -0.544 RESID 27 (Y): CA 60.858 60.858 59.209 1.649 RESID 27 (Y): CB 38.829 38.829 37.532 1.297 RESID 28 (C): N 116.804 116.804 120.039 -3.235 RESID 28 (C): CA 58.628 58.628 60.819 -2.191 RESID 28 (C): CB 35.176 35.176 26.722 8.454 RESID 29 (K): N 122.970 122.970 120.437 2.533 RESID 29 (K): CA 60.631 60.631 57.410 3.221 RESID 29 (K): CB 33.459 33.459 32.377 1.082 RESID 30 (V): N 117.421 117.421 120.190 -2.769 RESID 30 (V): CA 66.003 66.003 63.550 2.453 RESID 30 (V): CB 32.329 32.329 31.696 0.633 RESID 31 (C): N 114.338 114.338 118.683 -4.345 RESID 31 (C): CA 57.309 57.309 59.081 -1.772 RESID 31 (C): CB 39.718 39.718 26.174 13.544 RESID 32 (F): N 110.638 110.638 120.806 -10.168 RESID 32 (F): CA 57.407 57.407 58.017 -0.610 RESID 32 (F): CB 40.352 40.352 38.136 2.216 RESID 33 (K): N 116.188 116.188 120.864 -4.676 RESID 33 (K): CA 57.063 57.063 56.439 0.624 RESID 33 (K): CB 30.158 30.158 31.189 -1.031 RESID 34 (A): N 116.188 116.188 123.024 -6.836 RESID 34 (A): CA 50.227 50.227 52.224 -1.997 RESID 34 (A): CB 20.180 20.180 19.392 0.788 RESID 35 (D): N 117.421 117.421 119.494 -2.073 RESID 35 (D): CA 57.638 57.638 54.823 2.815 RESID 35 (D): CB 41.053 41.053 41.063 -0.010 RESID 36 (R): N 103.856 103.856 119.786 -15.930 RESID 36 (R): CA 54.758 54.758 55.336 -0.578 RESID 36 (R): CB 31.603 31.603 31.003 0.600 RESID 37 (G): N 107.517 107.517 108.526 -1.009 RESID 37 (G): CA 45.952 45.952 44.413 1.539 RESID 38 (E): N 125.437 125.437 120.386 5.051 RESID 38 (E): CA 54.778 54.778 56.036 -1.258 RESID 38 (E): CB 33.974 33.974 30.680 3.294 RESID 39 (C): CA 56.206 56.206 58.149 -1.943 RESID 39 (C): CB 44.411 44.411 25.697 18.714 RESID 40 (Y): N 126.670 126.670 119.468 7.202 RESID 40 (Y): CA 55.436 55.436 56.357 -0.921 RESID 40 (Y): CB 41.474 41.474 38.877 2.597 RESID 41 (D): N 123.587 123.587 122.999 0.588 RESID 41 (D): CA 54.161 54.161 54.488 -0.327 RESID 41 (D): CB 41.344 41.344 41.549 -0.205 RESID 42 (S): N 119.887 119.887 119.180 0.707 RESID 42 (S): CA 55.311 55.311 57.026 -1.715 RESID 42 (S): CB 63.971 63.971 63.652 0.319 RESID 43 (P): CA 64.562 64.562 63.558 1.004 RESID 44 (S): N 111.255 111.255 114.805 -3.550 RESID 44 (S): CA 57.547 57.547 57.778 -0.231 RESID 44 (S): CB 63.439 63.439 62.932 0.507 RESID 45 (L): N 126.053 126.053 124.910 1.143 RESID 45 (L): CA 55.959 55.959 55.867 0.092 RESID 45 (L): CB 43.127 43.127 42.040 1.087 RESID 48 (P): CA 64.133 64.133 63.640 0.493 RESID 48 (P): CB 31.253 31.253 31.098 0.155 RESID 49 (H): N 117.421 117.421 120.232 -2.811 RESID 49 (H): CA 55.212 55.212 56.917 -1.705 RESID 49 (H): CB 32.202 32.202 27.933 4.269 RESID 50 (R): CA 56.319 56.319 56.538 -0.219 RESID 50 (R): CB 29.007 29.007 30.198 -1.191 RESID 51 (L): N 127.903 127.903 117.724 10.179 RESID 51 (L): CA 52.087 52.087 54.844 -2.757 RESID 51 (L): CB 42.230 42.230 41.218 1.012 RESID 52 (P): CA 64.078 64.078 64.775 -0.697 RESID 52 (P): CB 32.242 32.242 31.397 0.845 RESID 53 (N): N 109.405 109.405 117.067 -7.662 RESID 53 (N): CA 52.429 52.429 53.015 -0.586 RESID 53 (N): CB 38.732 38.732 38.526 0.206 RESID 54 (N): N 113.105 113.105 119.853 -6.748 RESID 54 (N): CA 52.436 52.436 52.904 -0.468 RESID 54 (N): CB 38.706 38.706 38.639 0.067 RESID 55 (K): N 120.504 120.504 122.306 -1.802 RESID 55 (K): CA 56.777 56.777 55.834 0.943 RESID 55 (K): CB 33.503 33.503 31.786 1.717 RESID 56 (Q): N 118.654 118.654 120.602 -1.948 RESID 56 (Q): CA 54.400 54.400 54.831 -0.431 RESID 56 (Q): CB 34.329 34.329 30.151 4.178 RESID 57 (C): N 120.028 120.028 121.933 -1.905 RESID 57 (C): CA 55.269 55.269 58.692 -3.423 RESID 57 (C): CB 37.890 37.890 29.554 8.336 RESID 58 (R): N 133.452 133.452 123.921 9.531 RESID 58 (R): CA 54.333 54.333 55.677 -1.344 RESID 58 (R): CB 33.256 33.256 31.973 1.284 RESID 59 (C): N 118.654 118.654 123.667 -5.013 RESID 59 (C): CA 51.544 51.544 58.087 -6.543 RESID 59 (C): CB 34.227 34.227 27.674 6.553 RESID 60 (I): N 126.670 126.670 124.766 1.904 RESID 60 (I): CA 58.671 58.671 61.392 -2.721 RESID 60 (I): CB 36.966 36.966 38.283 -1.317 RESID 61 (N): N 128.520 128.520 121.166 7.354 RESID 61 (N): CA 53.564 53.564 53.964 -0.400 RESID 61 (N): CB 35.957 35.957 37.410 -1.452 RESID 62 (A): N 118.037 118.037 123.002 -4.965 RESID 62 (A): CA 54.056 54.056 52.289 1.767 RESID 62 (A): CB 19.966 19.966 19.358 0.609 RESID 63 (R): N 122.354 122.354 121.370 0.984 RESID 63 (R): CA 57.005 57.005 57.253 -0.248 RESID 63 (R): CB 32.836 32.836 30.572 2.264 RESID 64 (T): N 108.172 108.172 111.914 -3.742 RESID 64 (T): CA 59.844 59.844 61.177 -1.333 RESID 64 (T): CB 72.103 72.103 70.879 1.224 RESID 65 (A): N 122.970 122.970 123.599 -0.629 RESID 65 (A): CA 51.783 51.783 51.318 0.465 RESID 65 (A): CB 19.387 19.387 19.009 0.378 RESID 66 (K): N 124.203 124.203 121.125 3.078 RESID 66 (K): CA 57.623 57.623 56.549 1.074 RESID 66 (K): CB 32.099 32.099 32.344 -0.245 RESID 67 (D): N 126.053 126.053 123.977 2.076 RESID 67 (D): CA 54.613 54.613 53.545 1.067 RESID 67 (D): CB 40.490 40.490 41.325 -0.835 RESID 68 (N): N 125.437 125.437 121.361 4.076 RESID 68 (N): CA 54.576 54.576 53.158 1.418 RESID 68 (N): CB 38.713 38.713 39.207 -0.494 RESID 69 (R): N 118.037 118.037 121.012 -2.975 RESID 69 (R): CA 56.795 56.795 56.636 0.159 RESID 69 (R): CB 30.504 30.504 30.239 0.265 RESID 70 (N): N 119.271 119.271 121.270 -1.999 RESID 70 (N): CA 49.687 49.687 51.632 -1.945 RESID 70 (N): CB 39.806 39.806 39.205 0.601 RESID 71 (P): CA 64.160 64.160 63.314 0.846 RESID 72 (T): N 107.555 107.555 109.857 -2.302 RESID 72 (T): CA 64.352 64.352 62.328 2.025 RESID 72 (T): CB 68.662 68.662 67.523 1.139 RESID 73 (C): N 117.421 117.421 119.954 -2.533 RESID 73 (C): CA 54.973 54.973 57.487 -2.514 RESID 73 (C): CB 40.486 40.486 26.337 14.149 RESID 74 (W): N 121.120 121.120 124.154 -3.034 RESID 74 (W): CA 56.911 56.911 57.318 -0.407 RESID 74 (W): CB 29.504 29.504 28.365 1.139 N HA C CA CB H RESID 4 (E): 1.703 ----- ----- 2.872 -1.145 ----- RESID 5 (D): -2.303 ----- ----- 2.333 -0.488 ----- RESID 6 (W): 0.312 ----- ----- 1.870 -0.139 ----- RESID 7 (S): 2.271 ----- ----- 2.323 -0.309 ----- RESID 8 (R): -3.787 ----- ----- 1.340 0.475 ----- RESID 9 (C): -3.604 ----- ----- -2.330 20.545 ----- RESID 10 (S): -1.427 ----- ----- -1.799 -0.422 ----- RESID 16 (A): ----- ----- ----- ----- -0.417 ----- RESID 17 (T): -6.498 ----- ----- -1.173 0.539 ----- RESID 18 (G): -1.038 ----- ----- 0.389 ----- ----- RESID 19 (V): -3.640 ----- ----- 0.606 -0.049 ----- RESID 20 (L): 1.347 ----- ----- 0.459 -1.796 ----- RESID 21 (W): 1.031 ----- ----- 0.317 0.035 ----- RESID 22 (R): 5.451 ----- ----- ----- ----- ----- RESID 23 (S): 0.803 ----- ----- -1.608 3.072 ----- RESID 24 (C): -2.085 ----- ----- -2.166 9.724 ----- RESID 25 (D): -4.572 ----- ----- 2.806 1.721 ----- RESID 26 (S): -3.352 ----- ----- 2.729 0.565 ----- RESID 27 (Y): -0.544 ----- ----- 1.649 1.297 ----- RESID 28 (C): -3.235 ----- ----- -2.191 8.454 ----- RESID 29 (K): 2.533 ----- ----- 3.221 1.082 ----- RESID 30 (V): -2.769 ----- ----- 2.453 0.633 ----- RESID 31 (C): -4.345 ----- ----- -1.772 13.544 ----- RESID 32 (F): -10.168 ----- ----- -0.610 2.216 ----- RESID 33 (K): -4.676 ----- ----- 0.624 -1.031 ----- RESID 34 (A): -6.836 ----- ----- -1.997 0.788 ----- RESID 35 (D): -2.073 ----- ----- 2.815 -0.010 ----- RESID 36 (R): -15.930 ----- ----- -0.578 0.600 ----- RESID 37 (G): -1.009 ----- ----- 1.539 ----- ----- RESID 38 (E): 5.051 ----- ----- -1.258 3.294 ----- RESID 39 (C): ----- ----- ----- -1.943 18.714 ----- RESID 40 (Y): 7.202 ----- ----- -0.921 2.597 ----- RESID 41 (D): 0.588 ----- ----- -0.327 -0.205 ----- RESID 42 (S): 0.707 ----- ----- -1.715 0.319 ----- RESID 43 (P): ----- ----- ----- 1.004 ----- ----- RESID 44 (S): -3.550 ----- ----- -0.231 0.507 ----- RESID 45 (L): 1.143 ----- ----- 0.092 1.087 ----- RESID 48 (P): ----- ----- ----- 0.493 0.155 ----- RESID 49 (H): -2.811 ----- ----- -1.705 4.269 ----- RESID 50 (R): ----- ----- ----- -0.219 -1.191 ----- RESID 51 (L): 10.179 ----- ----- -2.757 1.012 ----- RESID 52 (P): ----- ----- ----- -0.697 0.845 ----- RESID 53 (N): -7.662 ----- ----- -0.586 0.206 ----- RESID 54 (N): -6.748 ----- ----- -0.468 0.067 ----- RESID 55 (K): -1.802 ----- ----- 0.943 1.717 ----- RESID 56 (Q): -1.948 ----- ----- -0.431 4.178 ----- RESID 57 (C): -1.905 ----- ----- -3.423 8.336 ----- RESID 58 (R): 9.531 ----- ----- -1.344 1.284 ----- RESID 59 (C): -5.013 ----- ----- -6.543 6.553 ----- RESID 60 (I): 1.904 ----- ----- -2.721 -1.317 ----- RESID 61 (N): 7.354 ----- ----- -0.400 -1.452 ----- RESID 62 (A): -4.965 ----- ----- 1.767 0.609 ----- RESID 63 (R): 0.984 ----- ----- -0.248 2.264 ----- RESID 64 (T): -3.742 ----- ----- -1.333 1.224 ----- RESID 65 (A): -0.629 ----- ----- 0.465 0.378 ----- RESID 66 (K): 3.078 ----- ----- 1.074 -0.245 ----- RESID 67 (D): 2.076 ----- ----- 1.067 -0.835 ----- RESID 68 (N): 4.076 ----- ----- 1.418 -0.494 ----- RESID 69 (R): -2.975 ----- ----- 0.159 0.265 ----- RESID 70 (N): -1.999 ----- ----- -1.945 0.601 ----- RESID 71 (P): ----- ----- ----- 0.846 ----- ----- RESID 72 (T): -2.302 ----- ----- 2.025 1.139 ----- RESID 73 (C): -2.533 ----- ----- -2.514 14.149 ----- RESID 74 (W): -3.034 ----- ----- -0.407 1.139 ----- DATA CS_STAT_INFO N RMS: 4.681 ppm Count: 58 Average Difference: 1.080 +/- 4.594 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.875 ppm Count: 63 Average Difference: 0.089 +/- 1.887 ppm DATA CS_STAT_INFO CB RMS: 5.068 ppm Count: 60 Average Difference: -2.186 +/- 4.611 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (F): N 125.437 125.437 121.265 4.172 RESID 3 (F): CA 61.886 61.886 59.162 2.724 RESID 3 (F): CB 38.926 38.926 38.151 0.774 RESID 4 (E): N 122.970 122.970 120.663 2.307 RESID 4 (E): CA 61.093 61.093 58.074 3.019 RESID 4 (E): CB 28.104 28.104 28.670 -0.566 RESID 5 (D): N 118.037 118.037 119.828 -1.791 RESID 5 (D): CA 57.176 57.176 55.011 2.165 RESID 5 (D): CB 40.265 40.265 40.363 -0.098 RESID 6 (W): N 122.970 122.970 122.347 0.623 RESID 6 (W): CA 60.595 60.595 58.761 1.834 RESID 6 (W): CB 29.109 29.109 29.021 0.088 RESID 7 (S): N 118.654 118.654 116.316 2.338 RESID 7 (S): CA 61.232 61.232 58.086 3.146 RESID 7 (S): CB 62.497 62.497 62.638 -0.140 RESID 8 (R): N 117.421 117.421 122.105 -4.684 RESID 8 (R): CA 58.364 58.364 57.656 0.708 RESID 8 (R): CB 30.354 30.354 29.363 0.991 RESID 9 (C): N 115.571 115.571 118.457 -2.886 RESID 9 (C): CA 55.950 55.950 58.664 -2.714 RESID 9 (C): CB 47.699 47.699 26.955 20.744 RESID 10 (S): N 115.571 115.571 115.798 -0.227 RESID 10 (S): CA 55.209 55.209 57.276 -2.067 RESID 10 (S): CB 62.928 62.928 64.628 -1.700 RESID 16 (A): CB 19.334 19.334 19.599 -0.266 RESID 17 (T): N 107.555 107.555 114.072 -6.517 RESID 17 (T): CA 62.232 62.232 63.269 -1.037 RESID 17 (T): CB 69.524 69.524 68.860 0.664 RESID 18 (G): N 108.172 108.172 110.024 -1.852 RESID 18 (G): CA 45.595 45.595 44.600 0.995 RESID 19 (V): N 118.654 118.654 122.548 -3.894 RESID 19 (V): CA 62.521 62.521 62.466 0.055 RESID 19 (V): CB 32.665 32.665 33.131 -0.466 RESID 20 (L): N 126.670 126.670 124.183 2.487 RESID 20 (L): CA 55.370 55.370 56.808 -1.438 RESID 20 (L): CB 41.927 41.927 40.214 1.713 RESID 21 (W): N 124.203 124.203 124.246 -0.043 RESID 21 (W): CA 58.519 58.519 56.774 1.745 RESID 21 (W): CB 29.468 29.468 29.497 -0.029 RESID 22 (R): N 126.053 126.053 122.589 3.464 RESID 23 (S): N 114.954 114.954 114.372 0.582 RESID 23 (S): CA 57.797 57.797 58.978 -1.181 RESID 23 (S): CB 64.693 64.693 62.226 2.467 RESID 24 (C): N 116.804 116.804 120.122 -3.318 RESID 24 (C): CA 58.181 58.181 59.712 -1.531 RESID 24 (C): CB 36.585 36.585 26.216 10.369 RESID 25 (D): N 117.421 117.421 121.705 -4.284 RESID 25 (D): CA 59.173 59.173 56.049 3.124 RESID 25 (D): CB 42.837 42.837 40.598 2.239 RESID 26 (S): N 111.255 111.255 114.539 -3.284 RESID 26 (S): CA 61.720 61.720 58.553 3.167 RESID 26 (S): CB 63.193 63.193 62.574 0.619 RESID 27 (Y): N 121.737 121.737 122.533 -0.796 RESID 27 (Y): CA 60.858 60.858 59.362 1.496 RESID 27 (Y): CB 38.829 38.829 37.569 1.260 RESID 28 (C): N 116.804 116.804 120.270 -3.466 RESID 28 (C): CA 58.628 58.628 59.845 -1.217 RESID 28 (C): CB 35.176 35.176 26.892 8.284 RESID 29 (K): N 122.970 122.970 121.242 1.728 RESID 29 (K): CA 60.631 60.631 57.364 3.267 RESID 29 (K): CB 33.459 33.459 31.755 1.704 RESID 30 (V): N 117.421 117.421 120.189 -2.768 RESID 30 (V): CA 66.003 66.003 63.496 2.507 RESID 30 (V): CB 32.329 32.329 31.516 0.813 RESID 31 (C): N 114.338 114.338 118.742 -4.404 RESID 31 (C): CA 57.309 57.309 59.486 -2.177 RESID 31 (C): CB 39.718 39.718 26.377 13.341 RESID 32 (F): N 110.638 110.638 120.756 -10.118 RESID 32 (F): CA 57.407 57.407 58.106 -0.699 RESID 32 (F): CB 40.352 40.352 38.462 1.889 RESID 33 (K): N 116.188 116.188 120.722 -4.534 RESID 33 (K): CA 57.063 57.063 56.476 0.587 RESID 33 (K): CB 30.158 30.158 30.894 -0.736 RESID 34 (A): N 116.188 116.188 123.285 -7.097 RESID 34 (A): CA 50.227 50.227 51.923 -1.696 RESID 34 (A): CB 20.180 20.180 19.388 0.792 RESID 35 (D): N 117.421 117.421 119.907 -2.486 RESID 35 (D): CA 57.638 57.638 55.098 2.540 RESID 35 (D): CB 41.053 41.053 41.010 0.044 RESID 36 (R): N 103.856 103.856 119.523 -15.667 RESID 36 (R): CA 54.758 54.758 55.352 -0.594 RESID 36 (R): CB 31.603 31.603 32.711 -1.108 RESID 37 (G): N 107.517 107.517 110.112 -2.595 RESID 37 (G): CA 45.952 45.952 44.676 1.276 RESID 38 (E): N 125.437 125.437 121.957 3.480 RESID 38 (E): CA 54.778 54.778 55.863 -1.085 RESID 38 (E): CB 33.974 33.974 30.872 3.102 RESID 39 (C): CA 56.206 56.206 57.958 -1.752 RESID 39 (C): CB 44.411 44.411 26.142 18.269 RESID 40 (Y): N 126.670 126.670 119.805 6.865 RESID 40 (Y): CA 55.436 55.436 55.973 -0.537 RESID 40 (Y): CB 41.474 41.474 38.762 2.712 RESID 41 (D): N 123.587 123.587 120.687 2.900 RESID 41 (D): CA 54.161 54.161 53.655 0.506 RESID 41 (D): CB 41.344 41.344 41.570 -0.226 RESID 42 (S): N 119.887 119.887 120.436 -0.549 RESID 42 (S): CA 55.311 55.311 57.316 -2.005 RESID 42 (S): CB 63.971 63.971 64.196 -0.225 RESID 43 (P): CA 64.562 64.562 63.188 1.373 RESID 44 (S): N 111.255 111.255 115.439 -4.184 RESID 44 (S): CA 57.547 57.547 57.908 -0.361 RESID 44 (S): CB 63.439 63.439 63.166 0.273 RESID 45 (L): N 126.053 126.053 123.941 2.112 RESID 45 (L): CA 55.959 55.959 54.410 1.548 RESID 45 (L): CB 43.127 43.127 43.614 -0.487 RESID 48 (P): CA 64.133 64.133 63.357 0.776 RESID 48 (P): CB 31.253 31.253 30.741 0.513 RESID 49 (H): N 117.421 117.421 118.718 -1.297 RESID 49 (H): CA 55.212 55.212 56.263 -1.051 RESID 49 (H): CB 32.202 32.202 28.002 4.200 RESID 50 (R): CA 56.319 56.319 56.704 -0.385 RESID 50 (R): CB 29.007 29.007 30.103 -1.096 RESID 51 (L): N 127.903 127.903 121.139 6.764 RESID 51 (L): CA 52.087 52.087 55.003 -2.916 RESID 51 (L): CB 42.230 42.230 39.531 2.699 RESID 52 (P): CA 64.078 64.078 65.413 -1.335 RESID 52 (P): CB 32.242 32.242 31.851 0.391 RESID 53 (N): N 109.405 109.405 117.719 -8.314 RESID 53 (N): CA 52.429 52.429 52.934 -0.504 RESID 53 (N): CB 38.732 38.732 37.894 0.838 RESID 54 (N): N 113.105 113.105 119.240 -6.135 RESID 54 (N): CA 52.436 52.436 52.924 -0.488 RESID 54 (N): CB 38.706 38.706 38.490 0.216 RESID 55 (K): N 120.504 120.504 122.286 -1.782 RESID 55 (K): CA 56.777 56.777 55.744 1.033 RESID 55 (K): CB 33.503 33.503 32.572 0.930 RESID 56 (Q): N 118.654 118.654 122.402 -3.748 RESID 56 (Q): CA 54.400 54.400 54.988 -0.588 RESID 56 (Q): CB 34.329 34.329 29.900 4.429 RESID 57 (C): N 120.028 120.028 119.280 0.748 RESID 57 (C): CA 55.269 55.269 57.403 -2.134 RESID 57 (C): CB 37.890 37.890 29.007 8.883 RESID 58 (R): N 133.452 133.452 120.136 13.316 RESID 58 (R): CA 54.333 54.333 55.773 -1.440 RESID 58 (R): CB 33.256 33.256 31.426 1.830 RESID 59 (C): N 118.654 118.654 123.648 -4.994 RESID 59 (C): CA 51.544 51.544 57.977 -6.433 RESID 59 (C): CB 34.227 34.227 27.628 6.599 RESID 60 (I): N 126.670 126.670 124.462 2.208 RESID 60 (I): CA 58.671 58.671 61.539 -2.868 RESID 60 (I): CB 36.966 36.966 38.093 -1.127 RESID 61 (N): N 128.520 128.520 121.003 7.517 RESID 61 (N): CA 53.564 53.564 54.064 -0.500 RESID 61 (N): CB 35.957 35.957 37.173 -1.216 RESID 62 (A): N 118.037 118.037 122.844 -4.807 RESID 62 (A): CA 54.056 54.056 52.326 1.730 RESID 62 (A): CB 19.966 19.966 19.341 0.625 RESID 63 (R): N 122.354 122.354 121.133 1.221 RESID 63 (R): CA 57.005 57.005 57.065 -0.060 RESID 63 (R): CB 32.836 32.836 30.847 1.989 RESID 64 (T): N 108.172 108.172 111.972 -3.800 RESID 64 (T): CA 59.844 59.844 61.189 -1.345 RESID 64 (T): CB 72.103 72.103 70.981 1.122 RESID 65 (A): N 122.970 122.970 124.289 -1.319 RESID 65 (A): CA 51.783 51.783 51.395 0.388 RESID 65 (A): CB 19.387 19.387 18.971 0.416 RESID 66 (K): N 124.203 124.203 121.323 2.880 RESID 66 (K): CA 57.623 57.623 56.411 1.212 RESID 66 (K): CB 32.099 32.099 32.511 -0.412 RESID 67 (D): N 126.053 126.053 123.224 2.829 RESID 67 (D): CA 54.613 54.613 53.525 1.088 RESID 67 (D): CB 40.490 40.490 41.408 -0.918 RESID 68 (N): N 125.437 125.437 119.765 5.672 RESID 68 (N): CA 54.576 54.576 52.708 1.868 RESID 68 (N): CB 38.713 38.713 38.779 -0.066 RESID 69 (R): N 118.037 118.037 120.290 -2.253 RESID 69 (R): CA 56.795 56.795 56.786 0.009 RESID 69 (R): CB 30.504 30.504 30.207 0.297 RESID 70 (N): N 119.271 119.271 121.416 -2.145 RESID 70 (N): CA 49.687 49.687 51.255 -1.569 RESID 70 (N): CB 39.806 39.806 40.072 -0.266 RESID 71 (P): CA 64.160 64.160 64.399 -0.239 RESID 72 (T): N 107.555 107.555 109.277 -1.722 RESID 72 (T): CA 64.352 64.352 62.618 1.734 RESID 72 (T): CB 68.662 68.662 67.588 1.074 RESID 73 (C): N 117.421 117.421 120.037 -2.616 RESID 73 (C): CA 54.973 54.973 57.572 -2.599 RESID 73 (C): CB 40.486 40.486 26.084 14.402 RESID 74 (W): N 121.120 121.120 124.120 -3.000 RESID 74 (W): CA 56.911 56.911 58.124 -1.213 RESID 74 (W): CB 29.504 29.504 28.936 0.568 N HA C CA CB H RESID 4 (E): 2.307 ----- ----- 3.019 -0.566 ----- RESID 5 (D): -1.791 ----- ----- 2.165 -0.098 ----- RESID 6 (W): 0.623 ----- ----- 1.834 0.088 ----- RESID 7 (S): 2.338 ----- ----- 3.146 -0.140 ----- RESID 8 (R): -4.684 ----- ----- 0.708 0.991 ----- RESID 9 (C): -2.886 ----- ----- -2.714 20.744 ----- RESID 10 (S): -0.227 ----- ----- -2.067 -1.700 ----- RESID 16 (A): ----- ----- ----- ----- -0.266 ----- RESID 17 (T): -6.517 ----- ----- -1.037 0.664 ----- RESID 18 (G): -1.852 ----- ----- 0.995 ----- ----- RESID 19 (V): -3.894 ----- ----- 0.055 -0.466 ----- RESID 20 (L): 2.487 ----- ----- -1.438 1.713 ----- RESID 21 (W): -0.043 ----- ----- 1.745 -0.029 ----- RESID 22 (R): 3.464 ----- ----- ----- ----- ----- RESID 23 (S): 0.582 ----- ----- -1.181 2.467 ----- RESID 24 (C): -3.318 ----- ----- -1.531 10.369 ----- RESID 25 (D): -4.284 ----- ----- 3.124 2.239 ----- RESID 26 (S): -3.284 ----- ----- 3.167 0.619 ----- RESID 27 (Y): -0.796 ----- ----- 1.496 1.260 ----- RESID 28 (C): -3.466 ----- ----- -1.217 8.284 ----- RESID 29 (K): 1.728 ----- ----- 3.267 1.704 ----- RESID 30 (V): -2.768 ----- ----- 2.507 0.813 ----- RESID 31 (C): -4.404 ----- ----- -2.177 13.341 ----- RESID 32 (F): -10.118 ----- ----- -0.699 1.889 ----- RESID 33 (K): -4.534 ----- ----- 0.587 -0.736 ----- RESID 34 (A): -7.097 ----- ----- -1.696 0.792 ----- RESID 35 (D): -2.486 ----- ----- 2.540 0.044 ----- RESID 36 (R): -15.667 ----- ----- -0.594 -1.108 ----- RESID 37 (G): -2.595 ----- ----- 1.276 ----- ----- RESID 38 (E): 3.480 ----- ----- -1.085 3.102 ----- RESID 39 (C): ----- ----- ----- -1.752 18.269 ----- RESID 40 (Y): 6.865 ----- ----- -0.537 2.712 ----- RESID 41 (D): 2.900 ----- ----- 0.506 -0.226 ----- RESID 42 (S): -0.549 ----- ----- -2.005 -0.225 ----- RESID 43 (P): ----- ----- ----- 1.373 ----- ----- RESID 44 (S): -4.184 ----- ----- -0.361 0.273 ----- RESID 45 (L): 2.112 ----- ----- 1.548 -0.487 ----- RESID 48 (P): ----- ----- ----- 0.776 0.513 ----- RESID 49 (H): -1.297 ----- ----- -1.051 4.200 ----- RESID 50 (R): ----- ----- ----- -0.385 -1.096 ----- RESID 51 (L): 6.764 ----- ----- -2.916 2.699 ----- RESID 52 (P): ----- ----- ----- -1.335 0.391 ----- RESID 53 (N): -8.314 ----- ----- -0.504 0.838 ----- RESID 54 (N): -6.135 ----- ----- -0.488 0.216 ----- RESID 55 (K): -1.782 ----- ----- 1.033 0.930 ----- RESID 56 (Q): -3.748 ----- ----- -0.588 4.429 ----- RESID 57 (C): 0.748 ----- ----- -2.134 8.883 ----- RESID 58 (R): 13.316 ----- ----- -1.440 1.830 ----- RESID 59 (C): -4.994 ----- ----- -6.433 6.599 ----- RESID 60 (I): 2.208 ----- ----- -2.868 -1.127 ----- RESID 61 (N): 7.517 ----- ----- -0.500 -1.216 ----- RESID 62 (A): -4.807 ----- ----- 1.730 0.625 ----- RESID 63 (R): 1.221 ----- ----- -0.060 1.989 ----- RESID 64 (T): -3.800 ----- ----- -1.345 1.122 ----- RESID 65 (A): -1.319 ----- ----- 0.388 0.416 ----- RESID 66 (K): 2.880 ----- ----- 1.212 -0.412 ----- RESID 67 (D): 2.829 ----- ----- 1.088 -0.918 ----- RESID 68 (N): 5.672 ----- ----- 1.868 -0.066 ----- RESID 69 (R): -2.253 ----- ----- 0.009 0.297 ----- RESID 70 (N): -2.145 ----- ----- -1.569 -0.266 ----- RESID 71 (P): ----- ----- ----- -0.239 ----- ----- RESID 72 (T): -1.722 ----- ----- 1.734 1.074 ----- RESID 73 (C): -2.616 ----- ----- -2.599 14.402 ----- RESID 74 (W): -3.000 ----- ----- -1.213 0.568 ----- DATA CS_STAT_INFO N RMS: 4.733 ppm Count: 58 Average Difference: 1.089 +/- 4.647 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.884 ppm Count: 63 Average Difference: 0.034 +/- 1.898 ppm DATA CS_STAT_INFO CB RMS: 5.097 ppm Count: 60 Average Difference: -2.234 +/- 4.620 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (F): N 125.437 125.437 120.324 5.113 RESID 3 (F): CA 61.886 61.886 59.137 2.749 RESID 3 (F): CB 38.926 38.926 38.537 0.389 RESID 4 (E): N 122.970 122.970 121.185 1.785 RESID 4 (E): CA 61.093 61.093 57.940 3.153 RESID 4 (E): CB 28.104 28.104 28.319 -0.215 RESID 5 (D): N 118.037 118.037 119.523 -1.486 RESID 5 (D): CA 57.176 57.176 54.502 2.674 RESID 5 (D): CB 40.265 40.265 40.622 -0.357 RESID 6 (W): N 122.970 122.970 123.037 -0.067 RESID 6 (W): CA 60.595 60.595 58.894 1.701 RESID 6 (W): CB 29.109 29.109 28.828 0.281 RESID 7 (S): N 118.654 118.654 116.217 2.437 RESID 7 (S): CA 61.232 61.232 59.100 2.132 RESID 7 (S): CB 62.497 62.497 62.736 -0.238 RESID 8 (R): N 117.421 117.421 120.445 -3.024 RESID 8 (R): CA 58.364 58.364 57.120 1.244 RESID 8 (R): CB 30.354 30.354 30.033 0.321 RESID 9 (C): N 115.571 115.571 118.380 -2.809 RESID 9 (C): CA 55.950 55.950 58.464 -2.514 RESID 9 (C): CB 47.699 47.699 28.001 19.698 RESID 10 (S): N 115.571 115.571 117.830 -2.259 RESID 10 (S): CA 55.209 55.209 57.668 -2.459 RESID 10 (S): CB 62.928 62.928 64.237 -1.310 RESID 16 (A): CB 19.334 19.334 19.048 0.286 RESID 17 (T): N 107.555 107.555 111.039 -3.484 RESID 17 (T): CA 62.232 62.232 62.467 -0.235 RESID 17 (T): CB 69.524 69.524 69.514 0.010 RESID 18 (G): N 108.172 108.172 110.364 -2.192 RESID 18 (G): CA 45.595 45.595 45.531 0.064 RESID 19 (V): N 118.654 118.654 118.278 0.376 RESID 19 (V): CA 62.521 62.521 63.227 -0.706 RESID 19 (V): CB 32.665 32.665 31.097 1.568 RESID 20 (L): N 126.670 126.670 118.759 7.911 RESID 20 (L): CA 55.370 55.370 54.120 1.250 RESID 20 (L): CB 41.927 41.927 41.972 -0.045 RESID 21 (W): N 124.203 124.203 121.231 2.972 RESID 21 (W): CA 58.519 58.519 56.591 1.928 RESID 21 (W): CB 29.468 29.468 30.588 -1.120 RESID 22 (R): N 126.053 126.053 120.900 5.153 RESID 23 (S): N 114.954 114.954 116.036 -1.082 RESID 23 (S): CA 57.797 57.797 58.712 -0.915 RESID 23 (S): CB 64.693 64.693 61.947 2.746 RESID 24 (C): N 116.804 116.804 122.011 -5.207 RESID 24 (C): CA 58.181 58.181 61.272 -3.091 RESID 24 (C): CB 36.585 36.585 26.646 9.939 RESID 25 (D): N 117.421 117.421 120.265 -2.844 RESID 25 (D): CA 59.173 59.173 55.828 3.345 RESID 25 (D): CB 42.837 42.837 40.967 1.870 RESID 26 (S): N 111.255 111.255 114.810 -3.555 RESID 26 (S): CA 61.720 61.720 58.843 2.877 RESID 26 (S): CB 63.193 63.193 62.692 0.501 RESID 27 (Y): N 121.737 121.737 122.384 -0.647 RESID 27 (Y): CA 60.858 60.858 59.314 1.544 RESID 27 (Y): CB 38.829 38.829 37.538 1.290 RESID 28 (C): N 116.804 116.804 119.617 -2.813 RESID 28 (C): CA 58.628 58.628 60.241 -1.613 RESID 28 (C): CB 35.176 35.176 26.721 8.456 RESID 29 (K): N 122.970 122.970 121.357 1.613 RESID 29 (K): CA 60.631 60.631 57.721 2.910 RESID 29 (K): CB 33.459 33.459 31.956 1.503 RESID 30 (V): N 117.421 117.421 119.311 -1.890 RESID 30 (V): CA 66.003 66.003 63.747 2.256 RESID 30 (V): CB 32.329 32.329 31.580 0.749 RESID 31 (C): N 114.338 114.338 118.883 -4.545 RESID 31 (C): CA 57.309 57.309 59.749 -2.440 RESID 31 (C): CB 39.718 39.718 26.422 13.296 RESID 32 (F): N 110.638 110.638 120.305 -9.667 RESID 32 (F): CA 57.407 57.407 57.925 -0.518 RESID 32 (F): CB 40.352 40.352 38.695 1.657 RESID 33 (K): N 116.188 116.188 120.990 -4.802 RESID 33 (K): CA 57.063 57.063 57.011 0.052 RESID 33 (K): CB 30.158 30.158 30.767 -0.609 RESID 34 (A): N 116.188 116.188 122.870 -6.682 RESID 34 (A): CA 50.227 50.227 52.053 -1.825 RESID 34 (A): CB 20.180 20.180 19.640 0.540 RESID 35 (D): N 117.421 117.421 120.051 -2.630 RESID 35 (D): CA 57.638 57.638 55.218 2.420 RESID 35 (D): CB 41.053 41.053 41.032 0.021 RESID 36 (R): N 103.856 103.856 118.782 -14.926 RESID 36 (R): CA 54.758 54.758 55.323 -0.565 RESID 36 (R): CB 31.603 31.603 31.267 0.336 RESID 37 (G): N 107.517 107.517 109.787 -2.270 RESID 37 (G): CA 45.952 45.952 44.552 1.400 RESID 38 (E): N 125.437 125.437 121.942 3.495 RESID 38 (E): CA 54.778 54.778 55.939 -1.161 RESID 38 (E): CB 33.974 33.974 30.857 3.117 RESID 39 (C): CA 56.206 56.206 58.320 -2.114 RESID 39 (C): CB 44.411 44.411 25.710 18.701 RESID 40 (Y): N 126.670 126.670 120.694 5.976 RESID 40 (Y): CA 55.436 55.436 56.051 -0.615 RESID 40 (Y): CB 41.474 41.474 38.969 2.505 RESID 41 (D): N 123.587 123.587 121.149 2.438 RESID 41 (D): CA 54.161 54.161 53.635 0.526 RESID 41 (D): CB 41.344 41.344 41.531 -0.187 RESID 42 (S): N 119.887 119.887 120.744 -0.857 RESID 42 (S): CA 55.311 55.311 56.878 -1.567 RESID 42 (S): CB 63.971 63.971 64.332 -0.361 RESID 43 (P): CA 64.562 64.562 63.545 1.017 RESID 44 (S): N 111.255 111.255 115.104 -3.849 RESID 44 (S): CA 57.547 57.547 58.946 -1.399 RESID 44 (S): CB 63.439 63.439 62.733 0.706 RESID 45 (L): N 126.053 126.053 121.542 4.511 RESID 45 (L): CA 55.959 55.959 54.957 1.002 RESID 45 (L): CB 43.127 43.127 41.588 1.539 RESID 48 (P): CA 64.133 64.133 63.709 0.424 RESID 48 (P): CB 31.253 31.253 31.729 -0.476 RESID 49 (H): N 117.421 117.421 121.048 -3.627 RESID 49 (H): CA 55.212 55.212 55.826 -0.614 RESID 49 (H): CB 32.202 32.202 29.420 2.782 RESID 50 (R): CA 56.319 56.319 55.854 0.465 RESID 50 (R): CB 29.007 29.007 28.570 0.437 RESID 51 (L): N 127.903 127.903 119.897 8.006 RESID 51 (L): CA 52.087 52.087 53.729 -1.642 RESID 51 (L): CB 42.230 42.230 42.068 0.162 RESID 52 (P): CA 64.078 64.078 63.513 0.565 RESID 52 (P): CB 32.242 32.242 32.453 -0.211 RESID 53 (N): N 109.405 109.405 119.034 -9.629 RESID 53 (N): CA 52.429 52.429 52.961 -0.532 RESID 53 (N): CB 38.732 38.732 37.991 0.741 RESID 54 (N): N 113.105 113.105 119.688 -6.583 RESID 54 (N): CA 52.436 52.436 53.583 -1.147 RESID 54 (N): CB 38.706 38.706 38.400 0.306 RESID 55 (K): N 120.504 120.504 122.602 -2.098 RESID 55 (K): CA 56.777 56.777 56.919 -0.142 RESID 55 (K): CB 33.503 33.503 32.127 1.376 RESID 56 (Q): N 118.654 118.654 122.426 -3.772 RESID 56 (Q): CA 54.400 54.400 54.712 -0.311 RESID 56 (Q): CB 34.329 34.329 30.484 3.845 RESID 57 (C): N 120.028 120.028 120.994 -0.966 RESID 57 (C): CA 55.269 55.269 58.432 -3.163 RESID 57 (C): CB 37.890 37.890 30.238 7.652 RESID 58 (R): N 133.452 133.452 122.190 11.262 RESID 58 (R): CA 54.333 54.333 55.798 -1.465 RESID 58 (R): CB 33.256 33.256 31.112 2.144 RESID 59 (C): N 118.654 118.654 124.181 -5.527 RESID 59 (C): CA 51.544 51.544 57.890 -6.346 RESID 59 (C): CB 34.227 34.227 26.762 7.465 RESID 60 (I): N 126.670 126.670 124.534 2.136 RESID 60 (I): CA 58.671 58.671 61.620 -2.949 RESID 60 (I): CB 36.966 36.966 38.041 -1.075 RESID 61 (N): N 128.520 128.520 120.619 7.901 RESID 61 (N): CA 53.564 53.564 54.083 -0.519 RESID 61 (N): CB 35.957 35.957 37.438 -1.481 RESID 62 (A): N 118.037 118.037 123.037 -5.000 RESID 62 (A): CA 54.056 54.056 52.349 1.706 RESID 62 (A): CB 19.966 19.966 19.549 0.417 RESID 63 (R): N 122.354 122.354 121.084 1.270 RESID 63 (R): CA 57.005 57.005 57.517 -0.512 RESID 63 (R): CB 32.836 32.836 29.692 3.144 RESID 64 (T): N 108.172 108.172 112.373 -4.201 RESID 64 (T): CA 59.844 59.844 61.417 -1.573 RESID 64 (T): CB 72.103 72.103 71.008 1.095 RESID 65 (A): N 122.970 122.970 123.505 -0.535 RESID 65 (A): CA 51.783 51.783 51.276 0.507 RESID 65 (A): CB 19.387 19.387 19.012 0.375 RESID 66 (K): N 124.203 124.203 120.336 3.867 RESID 66 (K): CA 57.623 57.623 55.916 1.707 RESID 66 (K): CB 32.099 32.099 32.464 -0.365 RESID 67 (D): N 126.053 126.053 122.258 3.795 RESID 67 (D): CA 54.613 54.613 53.519 1.094 RESID 67 (D): CB 40.490 40.490 41.405 -0.915 RESID 68 (N): N 125.437 125.437 121.036 4.401 RESID 68 (N): CA 54.576 54.576 52.616 1.960 RESID 68 (N): CB 38.713 38.713 39.151 -0.438 RESID 69 (R): N 118.037 118.037 121.080 -3.043 RESID 69 (R): CA 56.795 56.795 56.211 0.584 RESID 69 (R): CB 30.504 30.504 30.220 0.284 RESID 70 (N): N 119.271 119.271 121.863 -2.592 RESID 70 (N): CA 49.687 49.687 51.958 -2.271 RESID 70 (N): CB 39.806 39.806 40.283 -0.478 RESID 71 (P): CA 64.160 64.160 64.442 -0.282 RESID 72 (T): N 107.555 107.555 110.847 -3.292 RESID 72 (T): CA 64.352 64.352 62.899 1.453 RESID 72 (T): CB 68.662 68.662 67.751 0.911 RESID 73 (C): N 117.421 117.421 119.713 -2.292 RESID 73 (C): CA 54.973 54.973 57.366 -2.393 RESID 73 (C): CB 40.486 40.486 25.920 14.566 RESID 74 (W): N 121.120 121.120 124.069 -2.949 RESID 74 (W): CA 56.911 56.911 58.330 -1.419 RESID 74 (W): CB 29.504 29.504 29.209 0.295 N HA C CA CB H RESID 4 (E): 1.785 ----- ----- 3.153 -0.215 ----- RESID 5 (D): -1.486 ----- ----- 2.674 -0.357 ----- RESID 6 (W): -0.067 ----- ----- 1.701 0.281 ----- RESID 7 (S): 2.437 ----- ----- 2.132 -0.238 ----- RESID 8 (R): -3.024 ----- ----- 1.244 0.321 ----- RESID 9 (C): -2.809 ----- ----- -2.514 19.698 ----- RESID 10 (S): -2.259 ----- ----- -2.459 -1.310 ----- RESID 16 (A): ----- ----- ----- ----- 0.286 ----- RESID 17 (T): -3.484 ----- ----- -0.235 0.010 ----- RESID 18 (G): -2.192 ----- ----- 0.064 ----- ----- RESID 19 (V): 0.376 ----- ----- -0.706 1.568 ----- RESID 20 (L): 7.911 ----- ----- 1.250 -0.045 ----- RESID 21 (W): 2.972 ----- ----- 1.928 -1.120 ----- RESID 22 (R): 5.153 ----- ----- ----- ----- ----- RESID 23 (S): -1.082 ----- ----- -0.915 2.746 ----- RESID 24 (C): -5.207 ----- ----- -3.091 9.939 ----- RESID 25 (D): -2.844 ----- ----- 3.345 1.870 ----- RESID 26 (S): -3.555 ----- ----- 2.877 0.501 ----- RESID 27 (Y): -0.647 ----- ----- 1.544 1.290 ----- RESID 28 (C): -2.813 ----- ----- -1.613 8.456 ----- RESID 29 (K): 1.613 ----- ----- 2.910 1.503 ----- RESID 30 (V): -1.890 ----- ----- 2.256 0.749 ----- RESID 31 (C): -4.545 ----- ----- -2.440 13.296 ----- RESID 32 (F): -9.667 ----- ----- -0.518 1.657 ----- RESID 33 (K): -4.802 ----- ----- 0.052 -0.609 ----- RESID 34 (A): -6.682 ----- ----- -1.825 0.540 ----- RESID 35 (D): -2.630 ----- ----- 2.420 0.021 ----- RESID 36 (R): -14.926 ----- ----- -0.565 0.336 ----- RESID 37 (G): -2.270 ----- ----- 1.400 ----- ----- RESID 38 (E): 3.495 ----- ----- -1.161 3.117 ----- RESID 39 (C): ----- ----- ----- -2.114 18.701 ----- RESID 40 (Y): 5.976 ----- ----- -0.615 2.505 ----- RESID 41 (D): 2.438 ----- ----- 0.526 -0.187 ----- RESID 42 (S): -0.857 ----- ----- -1.567 -0.361 ----- RESID 43 (P): ----- ----- ----- 1.017 ----- ----- RESID 44 (S): -3.849 ----- ----- -1.399 0.706 ----- RESID 45 (L): 4.511 ----- ----- 1.002 1.539 ----- RESID 48 (P): ----- ----- ----- 0.424 -0.476 ----- RESID 49 (H): -3.627 ----- ----- -0.614 2.782 ----- RESID 50 (R): ----- ----- ----- 0.465 0.437 ----- RESID 51 (L): 8.006 ----- ----- -1.642 0.162 ----- RESID 52 (P): ----- ----- ----- 0.565 -0.211 ----- RESID 53 (N): -9.629 ----- ----- -0.532 0.741 ----- RESID 54 (N): -6.583 ----- ----- -1.147 0.306 ----- RESID 55 (K): -2.098 ----- ----- -0.142 1.376 ----- RESID 56 (Q): -3.772 ----- ----- -0.311 3.845 ----- RESID 57 (C): -0.966 ----- ----- -3.163 7.652 ----- RESID 58 (R): 11.262 ----- ----- -1.465 2.144 ----- RESID 59 (C): -5.527 ----- ----- -6.346 7.465 ----- RESID 60 (I): 2.136 ----- ----- -2.949 -1.075 ----- RESID 61 (N): 7.901 ----- ----- -0.519 -1.481 ----- RESID 62 (A): -5.000 ----- ----- 1.706 0.417 ----- RESID 63 (R): 1.270 ----- ----- -0.512 3.144 ----- RESID 64 (T): -4.201 ----- ----- -1.573 1.095 ----- RESID 65 (A): -0.535 ----- ----- 0.507 0.375 ----- RESID 66 (K): 3.867 ----- ----- 1.707 -0.365 ----- RESID 67 (D): 3.795 ----- ----- 1.094 -0.915 ----- RESID 68 (N): 4.401 ----- ----- 1.960 -0.438 ----- RESID 69 (R): -3.043 ----- ----- 0.584 0.284 ----- RESID 70 (N): -2.592 ----- ----- -2.271 -0.478 ----- RESID 71 (P): ----- ----- ----- -0.282 ----- ----- RESID 72 (T): -3.292 ----- ----- 1.453 0.911 ----- RESID 73 (C): -2.292 ----- ----- -2.393 14.566 ----- RESID 74 (W): -2.949 ----- ----- -1.419 0.295 ----- DATA CS_STAT_INFO N RMS: 4.799 ppm Count: 58 Average Difference: 0.919 +/- 4.752 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.898 ppm Count: 63 Average Difference: 0.068 +/- 1.912 ppm DATA CS_STAT_INFO CB RMS: 5.005 ppm Count: 60 Average Difference: -2.169 +/- 4.548 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (F): N 125.437 125.437 120.896 4.541 RESID 3 (F): CA 61.886 61.886 59.293 2.593 RESID 3 (F): CB 38.926 38.926 38.460 0.466 RESID 4 (E): N 122.970 122.970 121.150 1.820 RESID 4 (E): CA 61.093 61.093 57.726 3.367 RESID 4 (E): CB 28.104 28.104 28.532 -0.428 RESID 5 (D): N 118.037 118.037 120.744 -2.707 RESID 5 (D): CA 57.176 57.176 55.067 2.109 RESID 5 (D): CB 40.265 40.265 40.632 -0.367 RESID 6 (W): N 122.970 122.970 122.358 0.612 RESID 6 (W): CA 60.595 60.595 58.958 1.637 RESID 6 (W): CB 29.109 29.109 29.140 -0.031 RESID 7 (S): N 118.654 118.654 116.436 2.218 RESID 7 (S): CA 61.232 61.232 58.709 2.523 RESID 7 (S): CB 62.497 62.497 63.102 -0.605 RESID 8 (R): N 117.421 117.421 121.277 -3.856 RESID 8 (R): CA 58.364 58.364 56.665 1.699 RESID 8 (R): CB 30.354 30.354 29.253 1.101 RESID 9 (C): N 115.571 115.571 119.433 -3.862 RESID 9 (C): CA 55.950 55.950 58.388 -2.438 RESID 9 (C): CB 47.699 47.699 27.275 20.424 RESID 10 (S): N 115.571 115.571 118.422 -2.851 RESID 10 (S): CA 55.209 55.209 57.613 -2.404 RESID 10 (S): CB 62.928 62.928 64.358 -1.430 RESID 16 (A): CB 19.334 19.334 18.803 0.531 RESID 17 (T): N 107.555 107.555 109.603 -2.048 RESID 17 (T): CA 62.232 62.232 62.537 -0.305 RESID 17 (T): CB 69.524 69.524 69.324 0.200 RESID 18 (G): N 108.172 108.172 109.889 -1.717 RESID 18 (G): CA 45.595 45.595 45.785 -0.190 RESID 19 (V): N 118.654 118.654 120.796 -2.142 RESID 19 (V): CA 62.521 62.521 64.018 -1.497 RESID 19 (V): CB 32.665 32.665 31.238 1.427 RESID 20 (L): N 126.670 126.670 118.817 7.853 RESID 20 (L): CA 55.370 55.370 54.218 1.153 RESID 20 (L): CB 41.927 41.927 41.622 0.305 RESID 21 (W): N 124.203 124.203 122.263 1.940 RESID 21 (W): CA 58.519 58.519 56.572 1.947 RESID 21 (W): CB 29.468 29.468 29.556 -0.088 RESID 22 (R): N 126.053 126.053 121.556 4.497 RESID 23 (S): N 114.954 114.954 113.875 1.079 RESID 23 (S): CA 57.797 57.797 58.392 -0.595 RESID 23 (S): CB 64.693 64.693 62.263 2.430 RESID 24 (C): N 116.804 116.804 121.316 -4.512 RESID 24 (C): CA 58.181 58.181 61.046 -2.865 RESID 24 (C): CB 36.585 36.585 26.049 10.536 RESID 25 (D): N 117.421 117.421 120.761 -3.340 RESID 25 (D): CA 59.173 59.173 56.086 3.087 RESID 25 (D): CB 42.837 42.837 40.905 1.932 RESID 26 (S): N 111.255 111.255 114.768 -3.513 RESID 26 (S): CA 61.720 61.720 59.230 2.490 RESID 26 (S): CB 63.193 63.193 62.557 0.636 RESID 27 (Y): N 121.737 121.737 122.207 -0.470 RESID 27 (Y): CA 60.858 60.858 59.167 1.691 RESID 27 (Y): CB 38.829 38.829 37.461 1.368 RESID 28 (C): N 116.804 116.804 119.589 -2.785 RESID 28 (C): CA 58.628 58.628 60.128 -1.500 RESID 28 (C): CB 35.176 35.176 26.676 8.500 RESID 29 (K): N 122.970 122.970 121.348 1.622 RESID 29 (K): CA 60.631 60.631 57.675 2.956 RESID 29 (K): CB 33.459 33.459 31.970 1.489 RESID 30 (V): N 117.421 117.421 119.305 -1.884 RESID 30 (V): CA 66.003 66.003 63.770 2.233 RESID 30 (V): CB 32.329 32.329 31.621 0.708 RESID 31 (C): N 114.338 114.338 118.760 -4.422 RESID 31 (C): CA 57.309 57.309 59.462 -2.152 RESID 31 (C): CB 39.718 39.718 26.390 13.328 RESID 32 (F): N 110.638 110.638 120.648 -10.010 RESID 32 (F): CA 57.407 57.407 58.074 -0.667 RESID 32 (F): CB 40.352 40.352 38.345 2.007 RESID 33 (K): N 116.188 116.188 121.229 -5.041 RESID 33 (K): CA 57.063 57.063 56.444 0.619 RESID 33 (K): CB 30.158 30.158 31.266 -1.108 RESID 34 (A): N 116.188 116.188 123.587 -7.399 RESID 34 (A): CA 50.227 50.227 52.135 -1.908 RESID 34 (A): CB 20.180 20.180 19.517 0.663 RESID 35 (D): N 117.421 117.421 119.420 -1.999 RESID 35 (D): CA 57.638 57.638 55.072 2.566 RESID 35 (D): CB 41.053 41.053 40.870 0.183 RESID 36 (R): N 103.856 103.856 118.542 -14.686 RESID 36 (R): CA 54.758 54.758 54.975 -0.217 RESID 36 (R): CB 31.603 31.603 31.185 0.418 RESID 37 (G): N 107.517 107.517 109.499 -1.982 RESID 37 (G): CA 45.952 45.952 44.483 1.469 RESID 38 (E): N 125.437 125.437 121.592 3.845 RESID 38 (E): CA 54.778 54.778 55.869 -1.091 RESID 38 (E): CB 33.974 33.974 31.072 2.902 RESID 39 (C): CA 56.206 56.206 57.952 -1.746 RESID 39 (C): CB 44.411 44.411 25.413 18.998 RESID 40 (Y): N 126.670 126.670 120.085 6.585 RESID 40 (Y): CA 55.436 55.436 56.717 -1.281 RESID 40 (Y): CB 41.474 41.474 38.951 2.523 RESID 41 (D): N 123.587 123.587 122.376 1.211 RESID 41 (D): CA 54.161 54.161 54.552 -0.391 RESID 41 (D): CB 41.344 41.344 41.823 -0.479 RESID 42 (S): N 119.887 119.887 119.464 0.423 RESID 42 (S): CA 55.311 55.311 57.402 -2.091 RESID 42 (S): CB 63.971 63.971 63.686 0.285 RESID 43 (P): CA 64.562 64.562 63.834 0.728 RESID 44 (S): N 111.255 111.255 115.198 -3.943 RESID 44 (S): CA 57.547 57.547 57.813 -0.266 RESID 44 (S): CB 63.439 63.439 62.619 0.820 RESID 45 (L): N 126.053 126.053 124.074 1.979 RESID 45 (L): CA 55.959 55.959 54.760 1.200 RESID 45 (L): CB 43.127 43.127 41.080 2.047 RESID 48 (P): CA 64.133 64.133 64.195 -0.062 RESID 48 (P): CB 31.253 31.253 31.118 0.135 RESID 49 (H): N 117.421 117.421 118.262 -0.841 RESID 49 (H): CA 55.212 55.212 55.228 -0.016 RESID 49 (H): CB 32.202 32.202 30.621 1.581 RESID 50 (R): CA 56.319 56.319 56.340 -0.021 RESID 50 (R): CB 29.007 29.007 28.912 0.095 RESID 51 (L): N 127.903 127.903 121.645 6.258 RESID 51 (L): CA 52.087 52.087 54.363 -2.276 RESID 51 (L): CB 42.230 42.230 41.456 0.773 RESID 52 (P): CA 64.078 64.078 64.154 -0.076 RESID 52 (P): CB 32.242 32.242 32.126 0.116 RESID 53 (N): N 109.405 109.405 117.346 -7.941 RESID 53 (N): CA 52.429 52.429 53.994 -1.565 RESID 53 (N): CB 38.732 38.732 38.678 0.054 RESID 54 (N): N 113.105 113.105 120.315 -7.210 RESID 54 (N): CA 52.436 52.436 55.151 -2.716 RESID 54 (N): CB 38.706 38.706 36.989 1.717 RESID 55 (K): N 120.504 120.504 123.300 -2.796 RESID 55 (K): CA 56.777 56.777 57.842 -1.065 RESID 55 (K): CB 33.503 33.503 31.451 2.052 RESID 56 (Q): N 118.654 118.654 121.674 -3.020 RESID 56 (Q): CA 54.400 54.400 54.561 -0.161 RESID 56 (Q): CB 34.329 34.329 30.564 3.765 RESID 57 (C): N 120.028 120.028 121.518 -1.490 RESID 57 (C): CA 55.269 55.269 58.135 -2.865 RESID 57 (C): CB 37.890 37.890 29.689 8.201 RESID 58 (R): N 133.452 133.452 122.566 10.886 RESID 58 (R): CA 54.333 54.333 55.977 -1.644 RESID 58 (R): CB 33.256 33.256 31.002 2.254 RESID 59 (C): N 118.654 118.654 124.518 -5.864 RESID 59 (C): CA 51.544 51.544 57.997 -6.453 RESID 59 (C): CB 34.227 34.227 27.665 6.562 RESID 60 (I): N 126.670 126.670 124.403 2.267 RESID 60 (I): CA 58.671 58.671 61.429 -2.758 RESID 60 (I): CB 36.966 36.966 38.176 -1.210 RESID 61 (N): N 128.520 128.520 120.993 7.527 RESID 61 (N): CA 53.564 53.564 53.864 -0.300 RESID 61 (N): CB 35.957 35.957 38.026 -2.069 RESID 62 (A): N 118.037 118.037 123.365 -5.328 RESID 62 (A): CA 54.056 54.056 52.326 1.730 RESID 62 (A): CB 19.966 19.966 19.505 0.461 RESID 63 (R): N 122.354 122.354 121.598 0.756 RESID 63 (R): CA 57.005 57.005 57.470 -0.465 RESID 63 (R): CB 32.836 32.836 29.684 3.152 RESID 64 (T): N 108.172 108.172 112.341 -4.169 RESID 64 (T): CA 59.844 59.844 61.344 -1.500 RESID 64 (T): CB 72.103 72.103 71.273 0.830 RESID 65 (A): N 122.970 122.970 123.775 -0.805 RESID 65 (A): CA 51.783 51.783 51.287 0.496 RESID 65 (A): CB 19.387 19.387 18.974 0.413 RESID 66 (K): N 124.203 124.203 121.418 2.785 RESID 66 (K): CA 57.623 57.623 56.709 0.914 RESID 66 (K): CB 32.099 32.099 32.160 -0.061 RESID 67 (D): N 126.053 126.053 123.024 3.029 RESID 67 (D): CA 54.613 54.613 53.455 1.158 RESID 67 (D): CB 40.490 40.490 41.314 -0.824 RESID 68 (N): N 125.437 125.437 120.511 4.926 RESID 68 (N): CA 54.576 54.576 52.765 1.811 RESID 68 (N): CB 38.713 38.713 38.376 0.337 RESID 69 (R): N 118.037 118.037 120.002 -1.965 RESID 69 (R): CA 56.795 56.795 56.481 0.314 RESID 69 (R): CB 30.504 30.504 29.564 0.940 RESID 70 (N): N 119.271 119.271 121.150 -1.879 RESID 70 (N): CA 49.687 49.687 51.092 -1.405 RESID 70 (N): CB 39.806 39.806 39.951 -0.145 RESID 71 (P): CA 64.160 64.160 64.509 -0.349 RESID 72 (T): N 107.555 107.555 109.866 -2.311 RESID 72 (T): CA 64.352 64.352 62.888 1.464 RESID 72 (T): CB 68.662 68.662 67.453 1.209 RESID 73 (C): N 117.421 117.421 119.887 -2.466 RESID 73 (C): CA 54.973 54.973 57.382 -2.409 RESID 73 (C): CB 40.486 40.486 25.691 14.796 RESID 74 (W): N 121.120 121.120 123.697 -2.577 RESID 74 (W): CA 56.911 56.911 58.073 -1.162 RESID 74 (W): CB 29.504 29.504 29.089 0.415 N HA C CA CB H RESID 4 (E): 1.820 ----- ----- 3.367 -0.428 ----- RESID 5 (D): -2.707 ----- ----- 2.109 -0.367 ----- RESID 6 (W): 0.612 ----- ----- 1.637 -0.031 ----- RESID 7 (S): 2.218 ----- ----- 2.523 -0.605 ----- RESID 8 (R): -3.856 ----- ----- 1.699 1.101 ----- RESID 9 (C): -3.862 ----- ----- -2.438 20.424 ----- RESID 10 (S): -2.851 ----- ----- -2.404 -1.430 ----- RESID 16 (A): ----- ----- ----- ----- 0.531 ----- RESID 17 (T): -2.048 ----- ----- -0.305 0.200 ----- RESID 18 (G): -1.717 ----- ----- -0.190 ----- ----- RESID 19 (V): -2.142 ----- ----- -1.497 1.427 ----- RESID 20 (L): 7.853 ----- ----- 1.153 0.305 ----- RESID 21 (W): 1.940 ----- ----- 1.947 -0.088 ----- RESID 22 (R): 4.497 ----- ----- ----- ----- ----- RESID 23 (S): 1.079 ----- ----- -0.595 2.430 ----- RESID 24 (C): -4.512 ----- ----- -2.865 10.536 ----- RESID 25 (D): -3.340 ----- ----- 3.087 1.932 ----- RESID 26 (S): -3.513 ----- ----- 2.490 0.636 ----- RESID 27 (Y): -0.470 ----- ----- 1.691 1.368 ----- RESID 28 (C): -2.785 ----- ----- -1.500 8.500 ----- RESID 29 (K): 1.622 ----- ----- 2.956 1.489 ----- RESID 30 (V): -1.884 ----- ----- 2.233 0.708 ----- RESID 31 (C): -4.422 ----- ----- -2.152 13.328 ----- RESID 32 (F): -10.010 ----- ----- -0.667 2.007 ----- RESID 33 (K): -5.041 ----- ----- 0.619 -1.108 ----- RESID 34 (A): -7.399 ----- ----- -1.908 0.663 ----- RESID 35 (D): -1.999 ----- ----- 2.566 0.183 ----- RESID 36 (R): -14.686 ----- ----- -0.217 0.418 ----- RESID 37 (G): -1.982 ----- ----- 1.469 ----- ----- RESID 38 (E): 3.845 ----- ----- -1.091 2.902 ----- RESID 39 (C): ----- ----- ----- -1.746 18.998 ----- RESID 40 (Y): 6.585 ----- ----- -1.281 2.523 ----- RESID 41 (D): 1.211 ----- ----- -0.391 -0.479 ----- RESID 42 (S): 0.423 ----- ----- -2.091 0.285 ----- RESID 43 (P): ----- ----- ----- 0.728 ----- ----- RESID 44 (S): -3.943 ----- ----- -0.266 0.820 ----- RESID 45 (L): 1.979 ----- ----- 1.200 2.047 ----- RESID 48 (P): ----- ----- ----- -0.062 0.135 ----- RESID 49 (H): -0.841 ----- ----- -0.016 1.581 ----- RESID 50 (R): ----- ----- ----- -0.021 0.095 ----- RESID 51 (L): 6.258 ----- ----- -2.276 0.773 ----- RESID 52 (P): ----- ----- ----- -0.076 0.116 ----- RESID 53 (N): -7.941 ----- ----- -1.565 0.054 ----- RESID 54 (N): -7.210 ----- ----- -2.716 1.717 ----- RESID 55 (K): -2.796 ----- ----- -1.065 2.052 ----- RESID 56 (Q): -3.020 ----- ----- -0.161 3.765 ----- RESID 57 (C): -1.490 ----- ----- -2.865 8.201 ----- RESID 58 (R): 10.886 ----- ----- -1.644 2.254 ----- RESID 59 (C): -5.864 ----- ----- -6.453 6.562 ----- RESID 60 (I): 2.267 ----- ----- -2.758 -1.210 ----- RESID 61 (N): 7.527 ----- ----- -0.300 -2.069 ----- RESID 62 (A): -5.328 ----- ----- 1.730 0.461 ----- RESID 63 (R): 0.756 ----- ----- -0.465 3.152 ----- RESID 64 (T): -4.169 ----- ----- -1.500 0.830 ----- RESID 65 (A): -0.805 ----- ----- 0.496 0.413 ----- RESID 66 (K): 2.785 ----- ----- 0.914 -0.061 ----- RESID 67 (D): 3.029 ----- ----- 1.158 -0.824 ----- RESID 68 (N): 4.926 ----- ----- 1.811 0.337 ----- RESID 69 (R): -1.965 ----- ----- 0.314 0.940 ----- RESID 70 (N): -1.879 ----- ----- -1.405 -0.145 ----- RESID 71 (P): ----- ----- ----- -0.349 ----- ----- RESID 72 (T): -2.311 ----- ----- 1.464 1.209 ----- RESID 73 (C): -2.466 ----- ----- -2.409 14.796 ----- RESID 74 (W): -2.577 ----- ----- -1.162 0.415 ----- DATA CS_STAT_INFO N RMS: 4.617 ppm Count: 58 Average Difference: 0.986 +/- 4.550 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.895 ppm Count: 63 Average Difference: 0.142 +/- 1.905 ppm DATA CS_STAT_INFO CB RMS: 5.107 ppm Count: 60 Average Difference: -2.287 +/- 4.605 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (F): N 125.437 125.437 120.378 5.059 RESID 3 (F): CA 61.886 61.886 58.792 3.094 RESID 3 (F): CB 38.926 38.926 38.458 0.468 RESID 4 (E): N 122.970 122.970 120.914 2.056 RESID 4 (E): CA 61.093 61.093 57.717 3.376 RESID 4 (E): CB 28.104 28.104 28.979 -0.875 RESID 5 (D): N 118.037 118.037 120.264 -2.227 RESID 5 (D): CA 57.176 57.176 54.523 2.653 RESID 5 (D): CB 40.265 40.265 40.589 -0.324 RESID 6 (W): N 122.970 122.970 122.873 0.097 RESID 6 (W): CA 60.595 60.595 58.739 1.856 RESID 6 (W): CB 29.109 29.109 29.110 -0.002 RESID 7 (S): N 118.654 118.654 116.723 1.931 RESID 7 (S): CA 61.232 61.232 58.768 2.464 RESID 7 (S): CB 62.497 62.497 62.881 -0.384 RESID 8 (R): N 117.421 117.421 121.263 -3.842 RESID 8 (R): CA 58.364 58.364 56.955 1.409 RESID 8 (R): CB 30.354 30.354 29.096 1.258 RESID 9 (C): N 115.571 115.571 119.154 -3.583 RESID 9 (C): CA 55.950 55.950 58.426 -2.476 RESID 9 (C): CB 47.699 47.699 27.483 20.215 RESID 10 (S): N 115.571 115.571 117.232 -1.661 RESID 10 (S): CA 55.209 55.209 57.355 -2.147 RESID 10 (S): CB 62.928 62.928 64.054 -1.126 RESID 16 (A): CB 19.334 19.334 19.097 0.237 RESID 17 (T): N 107.555 107.555 115.833 -8.278 RESID 17 (T): CA 62.232 62.232 62.296 -0.064 RESID 17 (T): CB 69.524 69.524 70.503 -0.979 RESID 18 (G): N 108.172 108.172 110.071 -1.899 RESID 18 (G): CA 45.595 45.595 44.743 0.852 RESID 19 (V): N 118.654 118.654 122.531 -3.877 RESID 19 (V): CA 62.521 62.521 62.444 0.076 RESID 19 (V): CB 32.665 32.665 31.109 1.556 RESID 20 (L): N 126.670 126.670 121.844 4.826 RESID 20 (L): CA 55.370 55.370 54.741 0.629 RESID 20 (L): CB 41.927 41.927 41.222 0.705 RESID 21 (W): N 124.203 124.203 120.494 3.709 RESID 21 (W): CA 58.519 58.519 56.620 1.899 RESID 21 (W): CB 29.468 29.468 30.495 -1.027 RESID 22 (R): N 126.053 126.053 120.497 5.556 RESID 23 (S): N 114.954 114.954 116.340 -1.386 RESID 23 (S): CA 57.797 57.797 58.774 -0.977 RESID 23 (S): CB 64.693 64.693 61.674 3.019 RESID 24 (C): N 116.804 116.804 121.913 -5.109 RESID 24 (C): CA 58.181 58.181 61.233 -3.052 RESID 24 (C): CB 36.585 36.585 26.660 9.925 RESID 25 (D): N 117.421 117.421 120.096 -2.675 RESID 25 (D): CA 59.173 59.173 55.606 3.567 RESID 25 (D): CB 42.837 42.837 41.009 1.828 RESID 26 (S): N 111.255 111.255 114.844 -3.589 RESID 26 (S): CA 61.720 61.720 58.764 2.956 RESID 26 (S): CB 63.193 63.193 62.683 0.510 RESID 27 (Y): N 121.737 121.737 122.349 -0.612 RESID 27 (Y): CA 60.858 60.858 59.262 1.596 RESID 27 (Y): CB 38.829 38.829 37.511 1.318 RESID 28 (C): N 116.804 116.804 120.232 -3.428 RESID 28 (C): CA 58.628 58.628 60.147 -1.518 RESID 28 (C): CB 35.176 35.176 26.914 8.262 RESID 29 (K): N 122.970 122.970 121.128 1.842 RESID 29 (K): CA 60.631 60.631 57.338 3.293 RESID 29 (K): CB 33.459 33.459 31.600 1.859 RESID 30 (V): N 117.421 117.421 120.287 -2.866 RESID 30 (V): CA 66.003 66.003 63.608 2.395 RESID 30 (V): CB 32.329 32.329 31.551 0.778 RESID 31 (C): N 114.338 114.338 118.630 -4.292 RESID 31 (C): CA 57.309 57.309 59.338 -2.029 RESID 31 (C): CB 39.718 39.718 26.515 13.203 RESID 32 (F): N 110.638 110.638 120.683 -10.045 RESID 32 (F): CA 57.407 57.407 57.992 -0.585 RESID 32 (F): CB 40.352 40.352 38.588 1.764 RESID 33 (K): N 116.188 116.188 120.965 -4.777 RESID 33 (K): CA 57.063 57.063 56.953 0.110 RESID 33 (K): CB 30.158 30.158 30.702 -0.544 RESID 34 (A): N 116.188 116.188 122.901 -6.713 RESID 34 (A): CA 50.227 50.227 52.224 -1.997 RESID 34 (A): CB 20.180 20.180 19.417 0.763 RESID 35 (D): N 117.421 117.421 119.923 -2.502 RESID 35 (D): CA 57.638 57.638 55.034 2.604 RESID 35 (D): CB 41.053 41.053 41.054 -0.001 RESID 36 (R): N 103.856 103.856 118.939 -15.083 RESID 36 (R): CA 54.758 54.758 55.115 -0.357 RESID 36 (R): CB 31.603 31.603 31.656 -0.053 RESID 37 (G): N 107.517 107.517 109.981 -2.464 RESID 37 (G): CA 45.952 45.952 44.489 1.463 RESID 38 (E): N 125.437 125.437 121.780 3.657 RESID 38 (E): CA 54.778 54.778 55.956 -1.178 RESID 38 (E): CB 33.974 33.974 30.817 3.157 RESID 39 (C): CA 56.206 56.206 58.239 -2.033 RESID 39 (C): CB 44.411 44.411 25.502 18.909 RESID 40 (Y): N 126.670 126.670 120.380 6.290 RESID 40 (Y): CA 55.436 55.436 55.901 -0.465 RESID 40 (Y): CB 41.474 41.474 38.963 2.511 RESID 41 (D): N 123.587 123.587 121.627 1.960 RESID 41 (D): CA 54.161 54.161 54.031 0.130 RESID 41 (D): CB 41.344 41.344 41.343 0.002 RESID 42 (S): N 119.887 119.887 120.468 -0.581 RESID 42 (S): CA 55.311 55.311 56.824 -1.513 RESID 42 (S): CB 63.971 63.971 64.365 -0.394 RESID 43 (P): CA 64.562 64.562 63.692 0.870 RESID 44 (S): N 111.255 111.255 114.194 -2.939 RESID 44 (S): CA 57.547 57.547 58.178 -0.631 RESID 44 (S): CB 63.439 63.439 62.641 0.798 RESID 45 (L): N 126.053 126.053 122.823 3.230 RESID 45 (L): CA 55.959 55.959 54.677 1.282 RESID 45 (L): CB 43.127 43.127 41.756 1.371 RESID 48 (P): CA 64.133 64.133 63.542 0.591 RESID 48 (P): CB 31.253 31.253 30.634 0.619 RESID 49 (H): N 117.421 117.421 119.123 -1.702 RESID 49 (H): CA 55.212 55.212 56.554 -1.342 RESID 49 (H): CB 32.202 32.202 27.478 4.724 RESID 50 (R): CA 56.319 56.319 56.460 -0.141 RESID 50 (R): CB 29.007 29.007 30.742 -1.735 RESID 51 (L): N 127.903 127.903 120.053 7.850 RESID 51 (L): CA 52.087 52.087 55.269 -3.182 RESID 51 (L): CB 42.230 42.230 40.228 2.002 RESID 52 (P): CA 64.078 64.078 65.385 -1.308 RESID 52 (P): CB 32.242 32.242 31.183 1.059 RESID 53 (N): N 109.405 109.405 117.167 -7.762 RESID 53 (N): CA 52.429 52.429 52.983 -0.554 RESID 53 (N): CB 38.732 38.732 38.219 0.513 RESID 54 (N): N 113.105 113.105 119.361 -6.256 RESID 54 (N): CA 52.436 52.436 52.992 -0.556 RESID 54 (N): CB 38.706 38.706 38.420 0.286 RESID 55 (K): N 120.504 120.504 122.233 -1.729 RESID 55 (K): CA 56.777 56.777 56.300 0.477 RESID 55 (K): CB 33.503 33.503 32.631 0.872 RESID 56 (Q): N 118.654 118.654 121.771 -3.117 RESID 56 (Q): CA 54.400 54.400 54.998 -0.598 RESID 56 (Q): CB 34.329 34.329 31.075 3.255 RESID 57 (C): N 120.028 120.028 121.226 -1.198 RESID 57 (C): CA 55.269 55.269 58.508 -3.239 RESID 57 (C): CB 37.890 37.890 29.256 8.634 RESID 58 (R): N 133.452 133.452 124.439 9.013 RESID 58 (R): CA 54.333 54.333 55.743 -1.410 RESID 58 (R): CB 33.256 33.256 31.134 2.122 RESID 59 (C): N 118.654 118.654 124.257 -5.603 RESID 59 (C): CA 51.544 51.544 58.066 -6.522 RESID 59 (C): CB 34.227 34.227 26.934 7.293 RESID 60 (I): N 126.670 126.670 124.431 2.239 RESID 60 (I): CA 58.671 58.671 61.222 -2.551 RESID 60 (I): CB 36.966 36.966 38.228 -1.262 RESID 61 (N): N 128.520 128.520 121.034 7.486 RESID 61 (N): CA 53.564 53.564 54.032 -0.468 RESID 61 (N): CB 35.957 35.957 37.378 -1.421 RESID 62 (A): N 118.037 118.037 122.950 -4.913 RESID 62 (A): CA 54.056 54.056 52.261 1.795 RESID 62 (A): CB 19.966 19.966 19.468 0.498 RESID 63 (R): N 122.354 122.354 121.824 0.530 RESID 63 (R): CA 57.005 57.005 57.636 -0.631 RESID 63 (R): CB 32.836 32.836 29.251 3.585 RESID 64 (T): N 108.172 108.172 111.766 -3.594 RESID 64 (T): CA 59.844 59.844 61.502 -1.658 RESID 64 (T): CB 72.103 72.103 70.922 1.181 RESID 65 (A): N 122.970 122.970 123.585 -0.615 RESID 65 (A): CA 51.783 51.783 51.257 0.526 RESID 65 (A): CB 19.387 19.387 18.977 0.410 RESID 66 (K): N 124.203 124.203 120.528 3.675 RESID 66 (K): CA 57.623 57.623 55.593 2.030 RESID 66 (K): CB 32.099 32.099 32.537 -0.438 RESID 67 (D): N 126.053 126.053 120.264 5.789 RESID 67 (D): CA 54.613 54.613 53.286 1.327 RESID 67 (D): CB 40.490 40.490 41.825 -1.335 RESID 68 (N): N 125.437 125.437 120.280 5.157 RESID 68 (N): CA 54.576 54.576 53.236 1.340 RESID 68 (N): CB 38.713 38.713 39.185 -0.472 RESID 69 (R): N 118.037 118.037 120.821 -2.784 RESID 69 (R): CA 56.795 56.795 56.328 0.467 RESID 69 (R): CB 30.504 30.504 30.318 0.186 RESID 70 (N): N 119.271 119.271 120.748 -1.477 RESID 70 (N): CA 49.687 49.687 51.450 -1.763 RESID 70 (N): CB 39.806 39.806 39.307 0.499 RESID 71 (P): CA 64.160 64.160 63.410 0.750 RESID 72 (T): N 107.555 107.555 109.538 -1.983 RESID 72 (T): CA 64.352 64.352 62.724 1.628 RESID 72 (T): CB 68.662 68.662 67.390 1.272 RESID 73 (C): N 117.421 117.421 119.855 -2.434 RESID 73 (C): CA 54.973 54.973 57.429 -2.456 RESID 73 (C): CB 40.486 40.486 26.208 14.278 RESID 74 (W): N 121.120 121.120 123.701 -2.581 RESID 74 (W): CA 56.911 56.911 55.789 1.122 RESID 74 (W): CB 29.504 29.504 28.415 1.089 N HA C CA CB H RESID 4 (E): 2.056 ----- ----- 3.376 -0.875 ----- RESID 5 (D): -2.227 ----- ----- 2.653 -0.324 ----- RESID 6 (W): 0.097 ----- ----- 1.856 -0.002 ----- RESID 7 (S): 1.931 ----- ----- 2.464 -0.384 ----- RESID 8 (R): -3.842 ----- ----- 1.409 1.258 ----- RESID 9 (C): -3.583 ----- ----- -2.476 20.215 ----- RESID 10 (S): -1.661 ----- ----- -2.147 -1.126 ----- RESID 16 (A): ----- ----- ----- ----- 0.237 ----- RESID 17 (T): -8.278 ----- ----- -0.064 -0.979 ----- RESID 18 (G): -1.899 ----- ----- 0.852 ----- ----- RESID 19 (V): -3.877 ----- ----- 0.076 1.556 ----- RESID 20 (L): 4.826 ----- ----- 0.629 0.705 ----- RESID 21 (W): 3.709 ----- ----- 1.899 -1.027 ----- RESID 22 (R): 5.556 ----- ----- ----- ----- ----- RESID 23 (S): -1.386 ----- ----- -0.977 3.019 ----- RESID 24 (C): -5.109 ----- ----- -3.052 9.925 ----- RESID 25 (D): -2.675 ----- ----- 3.567 1.828 ----- RESID 26 (S): -3.589 ----- ----- 2.956 0.510 ----- RESID 27 (Y): -0.612 ----- ----- 1.596 1.318 ----- RESID 28 (C): -3.428 ----- ----- -1.518 8.262 ----- RESID 29 (K): 1.842 ----- ----- 3.293 1.859 ----- RESID 30 (V): -2.866 ----- ----- 2.395 0.778 ----- RESID 31 (C): -4.292 ----- ----- -2.029 13.203 ----- RESID 32 (F): -10.045 ----- ----- -0.585 1.764 ----- RESID 33 (K): -4.777 ----- ----- 0.110 -0.544 ----- RESID 34 (A): -6.713 ----- ----- -1.997 0.763 ----- RESID 35 (D): -2.502 ----- ----- 2.604 -0.001 ----- RESID 36 (R): -15.083 ----- ----- -0.357 -0.053 ----- RESID 37 (G): -2.464 ----- ----- 1.463 ----- ----- RESID 38 (E): 3.657 ----- ----- -1.178 3.157 ----- RESID 39 (C): ----- ----- ----- -2.033 18.909 ----- RESID 40 (Y): 6.290 ----- ----- -0.465 2.511 ----- RESID 41 (D): 1.960 ----- ----- 0.130 0.002 ----- RESID 42 (S): -0.581 ----- ----- -1.513 -0.394 ----- RESID 43 (P): ----- ----- ----- 0.870 ----- ----- RESID 44 (S): -2.939 ----- ----- -0.631 0.798 ----- RESID 45 (L): 3.230 ----- ----- 1.282 1.371 ----- RESID 48 (P): ----- ----- ----- 0.591 0.619 ----- RESID 49 (H): -1.702 ----- ----- -1.342 4.724 ----- RESID 50 (R): ----- ----- ----- -0.141 -1.735 ----- RESID 51 (L): 7.850 ----- ----- -3.182 2.002 ----- RESID 52 (P): ----- ----- ----- -1.308 1.059 ----- RESID 53 (N): -7.762 ----- ----- -0.554 0.513 ----- RESID 54 (N): -6.256 ----- ----- -0.556 0.286 ----- RESID 55 (K): -1.729 ----- ----- 0.477 0.872 ----- RESID 56 (Q): -3.117 ----- ----- -0.598 3.255 ----- RESID 57 (C): -1.198 ----- ----- -3.239 8.634 ----- RESID 58 (R): 9.013 ----- ----- -1.410 2.122 ----- RESID 59 (C): -5.603 ----- ----- -6.522 7.293 ----- RESID 60 (I): 2.239 ----- ----- -2.551 -1.262 ----- RESID 61 (N): 7.486 ----- ----- -0.468 -1.421 ----- RESID 62 (A): -4.913 ----- ----- 1.795 0.498 ----- RESID 63 (R): 0.530 ----- ----- -0.631 3.585 ----- RESID 64 (T): -3.594 ----- ----- -1.658 1.181 ----- RESID 65 (A): -0.615 ----- ----- 0.526 0.410 ----- RESID 66 (K): 3.675 ----- ----- 2.030 -0.438 ----- RESID 67 (D): 5.789 ----- ----- 1.327 -1.335 ----- RESID 68 (N): 5.157 ----- ----- 1.340 -0.472 ----- RESID 69 (R): -2.784 ----- ----- 0.467 0.186 ----- RESID 70 (N): -1.477 ----- ----- -1.763 0.499 ----- RESID 71 (P): ----- ----- ----- 0.750 ----- ----- RESID 72 (T): -1.983 ----- ----- 1.628 1.272 ----- RESID 73 (C): -2.434 ----- ----- -2.456 14.278 ----- RESID 74 (W): -2.581 ----- ----- 1.122 1.089 ----- DATA CS_STAT_INFO N RMS: 4.713 ppm Count: 58 Average Difference: 1.038 +/- 4.638 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.958 ppm Count: 63 Average Difference: -0.019 +/- 1.974 ppm DATA CS_STAT_INFO CB RMS: 5.099 ppm Count: 60 Average Difference: -2.274 +/- 4.603 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (F): N 125.437 125.437 120.934 4.503 RESID 3 (F): CA 61.886 61.886 59.027 2.859 RESID 3 (F): CB 38.926 38.926 38.347 0.579 RESID 4 (E): N 122.970 122.970 121.222 1.748 RESID 4 (E): CA 61.093 61.093 57.982 3.111 RESID 4 (E): CB 28.104 28.104 28.328 -0.224 RESID 5 (D): N 118.037 118.037 120.214 -2.177 RESID 5 (D): CA 57.176 57.176 54.556 2.620 RESID 5 (D): CB 40.265 40.265 40.792 -0.527 RESID 6 (W): N 122.970 122.970 123.313 -0.343 RESID 6 (W): CA 60.595 60.595 59.373 1.222 RESID 6 (W): CB 29.109 29.109 29.349 -0.240 RESID 7 (S): N 118.654 118.654 116.515 2.139 RESID 7 (S): CA 61.232 61.232 58.719 2.513 RESID 7 (S): CB 62.497 62.497 62.830 -0.333 RESID 8 (R): N 117.421 117.421 121.665 -4.244 RESID 8 (R): CA 58.364 58.364 57.283 1.081 RESID 8 (R): CB 30.354 30.354 28.828 1.526 RESID 9 (C): N 115.571 115.571 116.337 -0.766 RESID 9 (C): CA 55.950 55.950 58.015 -2.065 RESID 9 (C): CB 47.699 47.699 27.514 20.185 RESID 10 (S): N 115.571 115.571 118.034 -2.463 RESID 10 (S): CA 55.209 55.209 57.146 -1.937 RESID 10 (S): CB 62.928 62.928 63.561 -0.633 RESID 16 (A): CB 19.334 19.334 19.078 0.256 RESID 17 (T): N 107.555 107.555 116.132 -8.577 RESID 17 (T): CA 62.232 62.232 63.122 -0.890 RESID 17 (T): CB 69.524 69.524 68.927 0.597 RESID 18 (G): N 108.172 108.172 110.673 -2.501 RESID 18 (G): CA 45.595 45.595 44.598 0.997 RESID 19 (V): N 118.654 118.654 121.052 -2.398 RESID 19 (V): CA 62.521 62.521 62.856 -0.335 RESID 19 (V): CB 32.665 32.665 30.847 1.818 RESID 20 (L): N 126.670 126.670 120.781 5.889 RESID 20 (L): CA 55.370 55.370 54.680 0.690 RESID 20 (L): CB 41.927 41.927 41.268 0.659 RESID 21 (W): N 124.203 124.203 120.790 3.413 RESID 21 (W): CA 58.519 58.519 56.483 2.036 RESID 21 (W): CB 29.468 29.468 29.290 0.178 RESID 22 (R): N 126.053 126.053 122.295 3.758 RESID 23 (S): N 114.954 114.954 112.860 2.094 RESID 23 (S): CA 57.797 57.797 58.009 -0.212 RESID 23 (S): CB 64.693 64.693 62.561 2.132 RESID 24 (C): N 116.804 116.804 121.752 -4.948 RESID 24 (C): CA 58.181 58.181 61.412 -3.231 RESID 24 (C): CB 36.585 36.585 26.717 9.868 RESID 25 (D): N 117.421 117.421 120.115 -2.694 RESID 25 (D): CA 59.173 59.173 55.953 3.220 RESID 25 (D): CB 42.837 42.837 40.626 2.211 RESID 26 (S): N 111.255 111.255 113.976 -2.721 RESID 26 (S): CA 61.720 61.720 59.407 2.313 RESID 26 (S): CB 63.193 63.193 62.440 0.753 RESID 27 (Y): N 121.737 121.737 121.998 -0.261 RESID 27 (Y): CA 60.858 60.858 60.040 0.818 RESID 27 (Y): CB 38.829 38.829 37.404 1.425 RESID 28 (C): N 116.804 116.804 119.510 -2.706 RESID 28 (C): CA 58.628 58.628 60.278 -1.650 RESID 28 (C): CB 35.176 35.176 26.698 8.478 RESID 29 (K): N 122.970 122.970 121.179 1.791 RESID 29 (K): CA 60.631 60.631 57.730 2.901 RESID 29 (K): CB 33.459 33.459 32.221 1.238 RESID 30 (V): N 117.421 117.421 118.537 -1.116 RESID 30 (V): CA 66.003 66.003 63.416 2.587 RESID 30 (V): CB 32.329 32.329 31.639 0.690 RESID 31 (C): N 114.338 114.338 118.978 -4.640 RESID 31 (C): CA 57.309 57.309 59.821 -2.512 RESID 31 (C): CB 39.718 39.718 26.325 13.393 RESID 32 (F): N 110.638 110.638 120.159 -9.521 RESID 32 (F): CA 57.407 57.407 57.790 -0.383 RESID 32 (F): CB 40.352 40.352 38.938 1.414 RESID 33 (K): N 116.188 116.188 120.675 -4.487 RESID 33 (K): CA 57.063 57.063 56.978 0.085 RESID 33 (K): CB 30.158 30.158 30.632 -0.474 RESID 34 (A): N 116.188 116.188 123.310 -7.122 RESID 34 (A): CA 50.227 50.227 52.649 -2.422 RESID 34 (A): CB 20.180 20.180 19.270 0.910 RESID 35 (D): N 117.421 117.421 119.641 -2.220 RESID 35 (D): CA 57.638 57.638 55.357 2.281 RESID 35 (D): CB 41.053 41.053 40.940 0.113 RESID 36 (R): N 103.856 103.856 118.407 -14.551 RESID 36 (R): CA 54.758 54.758 55.129 -0.371 RESID 36 (R): CB 31.603 31.603 31.116 0.487 RESID 37 (G): N 107.517 107.517 109.250 -1.733 RESID 37 (G): CA 45.952 45.952 44.404 1.548 RESID 38 (E): N 125.437 125.437 121.233 4.204 RESID 38 (E): CA 54.778 54.778 55.842 -1.064 RESID 38 (E): CB 33.974 33.974 30.605 3.369 RESID 39 (C): CA 56.206 56.206 58.057 -1.851 RESID 39 (C): CB 44.411 44.411 25.373 19.038 RESID 40 (Y): N 126.670 126.670 120.124 6.546 RESID 40 (Y): CA 55.436 55.436 56.344 -0.908 RESID 40 (Y): CB 41.474 41.474 38.652 2.822 RESID 41 (D): N 123.587 123.587 121.735 1.852 RESID 41 (D): CA 54.161 54.161 53.827 0.334 RESID 41 (D): CB 41.344 41.344 41.039 0.305 RESID 42 (S): N 119.887 119.887 120.676 -0.789 RESID 42 (S): CA 55.311 55.311 56.838 -1.527 RESID 42 (S): CB 63.971 63.971 64.430 -0.459 RESID 43 (P): CA 64.562 64.562 63.083 1.479 RESID 44 (S): N 111.255 111.255 115.065 -3.810 RESID 44 (S): CA 57.547 57.547 57.850 -0.303 RESID 44 (S): CB 63.439 63.439 62.722 0.717 RESID 45 (L): N 126.053 126.053 119.836 6.217 RESID 45 (L): CA 55.959 55.959 53.592 2.367 RESID 45 (L): CB 43.127 43.127 42.384 0.743 RESID 48 (P): CA 64.133 64.133 64.272 -0.139 RESID 48 (P): CB 31.253 31.253 31.090 0.163 RESID 49 (H): N 117.421 117.421 118.090 -0.669 RESID 49 (H): CA 55.212 55.212 55.069 0.143 RESID 49 (H): CB 32.202 32.202 31.034 1.168 RESID 50 (R): CA 56.319 56.319 55.802 0.517 RESID 50 (R): CB 29.007 29.007 30.614 -1.607 RESID 51 (L): N 127.903 127.903 129.299 -1.396 RESID 51 (L): CA 52.087 52.087 53.308 -1.221 RESID 51 (L): CB 42.230 42.230 42.710 -0.480 RESID 52 (P): CA 64.078 64.078 63.952 0.126 RESID 52 (P): CB 32.242 32.242 32.314 -0.072 RESID 53 (N): N 109.405 109.405 118.795 -9.390 RESID 53 (N): CA 52.429 52.429 52.908 -0.479 RESID 53 (N): CB 38.732 38.732 38.225 0.507 RESID 54 (N): N 113.105 113.105 119.758 -6.653 RESID 54 (N): CA 52.436 52.436 53.443 -1.007 RESID 54 (N): CB 38.706 38.706 38.563 0.143 RESID 55 (K): N 120.504 120.504 122.600 -2.096 RESID 55 (K): CA 56.777 56.777 56.792 -0.015 RESID 55 (K): CB 33.503 33.503 32.073 1.430 RESID 56 (Q): N 118.654 118.654 122.117 -3.463 RESID 56 (Q): CA 54.400 54.400 54.783 -0.383 RESID 56 (Q): CB 34.329 34.329 30.485 3.844 RESID 57 (C): N 120.028 120.028 121.826 -1.798 RESID 57 (C): CA 55.269 55.269 58.535 -3.266 RESID 57 (C): CB 37.890 37.890 29.666 8.224 RESID 58 (R): N 133.452 133.452 123.138 10.314 RESID 58 (R): CA 54.333 54.333 55.722 -1.389 RESID 58 (R): CB 33.256 33.256 31.624 1.632 RESID 59 (C): N 118.654 118.654 124.294 -5.640 RESID 59 (C): CA 51.544 51.544 57.844 -6.300 RESID 59 (C): CB 34.227 34.227 27.200 7.027 RESID 60 (I): N 126.670 126.670 124.598 2.072 RESID 60 (I): CA 58.671 58.671 61.668 -2.997 RESID 60 (I): CB 36.966 36.966 38.031 -1.065 RESID 61 (N): N 128.520 128.520 120.976 7.544 RESID 61 (N): CA 53.564 53.564 54.030 -0.466 RESID 61 (N): CB 35.957 35.957 37.468 -1.511 RESID 62 (A): N 118.037 118.037 123.013 -4.976 RESID 62 (A): CA 54.056 54.056 52.467 1.589 RESID 62 (A): CB 19.966 19.966 19.548 0.418 RESID 63 (R): N 122.354 122.354 121.040 1.314 RESID 63 (R): CA 57.005 57.005 57.421 -0.416 RESID 63 (R): CB 32.836 32.836 29.895 2.941 RESID 64 (T): N 108.172 108.172 112.717 -4.545 RESID 64 (T): CA 59.844 59.844 61.335 -1.491 RESID 64 (T): CB 72.103 72.103 71.199 0.904 RESID 65 (A): N 122.970 122.970 123.704 -0.734 RESID 65 (A): CA 51.783 51.783 51.218 0.565 RESID 65 (A): CB 19.387 19.387 19.135 0.252 RESID 66 (K): N 124.203 124.203 120.660 3.543 RESID 66 (K): CA 57.623 57.623 55.925 1.698 RESID 66 (K): CB 32.099 32.099 32.614 -0.515 RESID 67 (D): N 126.053 126.053 122.681 3.372 RESID 67 (D): CA 54.613 54.613 53.554 1.058 RESID 67 (D): CB 40.490 40.490 41.512 -1.022 RESID 68 (N): N 125.437 125.437 120.845 4.592 RESID 68 (N): CA 54.576 54.576 53.106 1.470 RESID 68 (N): CB 38.713 38.713 39.650 -0.937 RESID 69 (R): N 118.037 118.037 121.008 -2.971 RESID 69 (R): CA 56.795 56.795 56.328 0.467 RESID 69 (R): CB 30.504 30.504 30.401 0.103 RESID 70 (N): N 119.271 119.271 121.406 -2.135 RESID 70 (N): CA 49.687 49.687 51.752 -2.065 RESID 70 (N): CB 39.806 39.806 39.268 0.538 RESID 71 (P): CA 64.160 64.160 63.471 0.689 RESID 72 (T): N 107.555 107.555 110.783 -3.228 RESID 72 (T): CA 64.352 64.352 62.904 1.448 RESID 72 (T): CB 68.662 68.662 67.464 1.198 RESID 73 (C): N 117.421 117.421 119.792 -2.371 RESID 73 (C): CA 54.973 54.973 57.309 -2.336 RESID 73 (C): CB 40.486 40.486 26.040 14.446 RESID 74 (W): N 121.120 121.120 124.096 -2.976 RESID 74 (W): CA 56.911 56.911 57.426 -0.515 RESID 74 (W): CB 29.504 29.504 28.241 1.263 N HA C CA CB H RESID 4 (E): 1.748 ----- ----- 3.111 -0.224 ----- RESID 5 (D): -2.177 ----- ----- 2.620 -0.527 ----- RESID 6 (W): -0.343 ----- ----- 1.222 -0.240 ----- RESID 7 (S): 2.139 ----- ----- 2.513 -0.333 ----- RESID 8 (R): -4.244 ----- ----- 1.081 1.526 ----- RESID 9 (C): -0.766 ----- ----- -2.065 20.185 ----- RESID 10 (S): -2.463 ----- ----- -1.937 -0.633 ----- RESID 16 (A): ----- ----- ----- ----- 0.256 ----- RESID 17 (T): -8.577 ----- ----- -0.890 0.597 ----- RESID 18 (G): -2.501 ----- ----- 0.997 ----- ----- RESID 19 (V): -2.398 ----- ----- -0.335 1.818 ----- RESID 20 (L): 5.889 ----- ----- 0.690 0.659 ----- RESID 21 (W): 3.413 ----- ----- 2.036 0.178 ----- RESID 22 (R): 3.758 ----- ----- ----- ----- ----- RESID 23 (S): 2.094 ----- ----- -0.212 2.132 ----- RESID 24 (C): -4.948 ----- ----- -3.231 9.868 ----- RESID 25 (D): -2.694 ----- ----- 3.220 2.211 ----- RESID 26 (S): -2.721 ----- ----- 2.313 0.753 ----- RESID 27 (Y): -0.261 ----- ----- 0.818 1.425 ----- RESID 28 (C): -2.706 ----- ----- -1.650 8.478 ----- RESID 29 (K): 1.791 ----- ----- 2.901 1.238 ----- RESID 30 (V): -1.116 ----- ----- 2.587 0.690 ----- RESID 31 (C): -4.640 ----- ----- -2.512 13.393 ----- RESID 32 (F): -9.521 ----- ----- -0.383 1.414 ----- RESID 33 (K): -4.487 ----- ----- 0.085 -0.474 ----- RESID 34 (A): -7.122 ----- ----- -2.422 0.910 ----- RESID 35 (D): -2.220 ----- ----- 2.281 0.113 ----- RESID 36 (R): -14.551 ----- ----- -0.371 0.487 ----- RESID 37 (G): -1.733 ----- ----- 1.548 ----- ----- RESID 38 (E): 4.204 ----- ----- -1.064 3.369 ----- RESID 39 (C): ----- ----- ----- -1.851 19.038 ----- RESID 40 (Y): 6.546 ----- ----- -0.908 2.822 ----- RESID 41 (D): 1.852 ----- ----- 0.334 0.305 ----- RESID 42 (S): -0.789 ----- ----- -1.527 -0.459 ----- RESID 43 (P): ----- ----- ----- 1.479 ----- ----- RESID 44 (S): -3.810 ----- ----- -0.303 0.717 ----- RESID 45 (L): 6.217 ----- ----- 2.367 0.743 ----- RESID 48 (P): ----- ----- ----- -0.139 0.163 ----- RESID 49 (H): -0.669 ----- ----- 0.143 1.168 ----- RESID 50 (R): ----- ----- ----- 0.517 -1.607 ----- RESID 51 (L): -1.396 ----- ----- -1.221 -0.480 ----- RESID 52 (P): ----- ----- ----- 0.126 -0.072 ----- RESID 53 (N): -9.390 ----- ----- -0.479 0.507 ----- RESID 54 (N): -6.653 ----- ----- -1.007 0.143 ----- RESID 55 (K): -2.096 ----- ----- -0.015 1.430 ----- RESID 56 (Q): -3.463 ----- ----- -0.383 3.844 ----- RESID 57 (C): -1.798 ----- ----- -3.266 8.224 ----- RESID 58 (R): 10.314 ----- ----- -1.389 1.632 ----- RESID 59 (C): -5.640 ----- ----- -6.300 7.027 ----- RESID 60 (I): 2.072 ----- ----- -2.997 -1.065 ----- RESID 61 (N): 7.544 ----- ----- -0.466 -1.511 ----- RESID 62 (A): -4.976 ----- ----- 1.589 0.418 ----- RESID 63 (R): 1.314 ----- ----- -0.416 2.941 ----- RESID 64 (T): -4.545 ----- ----- -1.491 0.904 ----- RESID 65 (A): -0.734 ----- ----- 0.565 0.252 ----- RESID 66 (K): 3.543 ----- ----- 1.698 -0.515 ----- RESID 67 (D): 3.372 ----- ----- 1.058 -1.022 ----- RESID 68 (N): 4.592 ----- ----- 1.470 -0.937 ----- RESID 69 (R): -2.971 ----- ----- 0.467 0.103 ----- RESID 70 (N): -2.135 ----- ----- -2.065 0.538 ----- RESID 71 (P): ----- ----- ----- 0.689 ----- ----- RESID 72 (T): -3.228 ----- ----- 1.448 1.198 ----- RESID 73 (C): -2.371 ----- ----- -2.336 14.446 ----- RESID 74 (W): -2.976 ----- ----- -0.515 1.263 ----- DATA CS_STAT_INFO N RMS: 4.668 ppm Count: 58 Average Difference: 1.119 +/- 4.572 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.858 ppm Count: 63 Average Difference: -0.011 +/- 1.873 ppm DATA CS_STAT_INFO CB RMS: 5.054 ppm Count: 60 Average Difference: -2.200 +/- 4.588 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (F): N 125.437 125.437 120.920 4.517 RESID 3 (F): CA 61.886 61.886 59.036 2.850 RESID 3 (F): CB 38.926 38.926 38.361 0.565 RESID 4 (E): N 122.970 122.970 121.148 1.822 RESID 4 (E): CA 61.093 61.093 58.054 3.039 RESID 4 (E): CB 28.104 28.104 28.549 -0.445 RESID 5 (D): N 118.037 118.037 119.755 -1.718 RESID 5 (D): CA 57.176 57.176 54.433 2.743 RESID 5 (D): CB 40.265 40.265 40.781 -0.516 RESID 6 (W): N 122.970 122.970 123.069 -0.099 RESID 6 (W): CA 60.595 60.595 58.432 2.163 RESID 6 (W): CB 29.109 29.109 28.916 0.193 RESID 7 (S): N 118.654 118.654 116.231 2.423 RESID 7 (S): CA 61.232 61.232 58.294 2.938 RESID 7 (S): CB 62.497 62.497 62.912 -0.415 RESID 8 (R): N 117.421 117.421 121.330 -3.909 RESID 8 (R): CA 58.364 58.364 56.227 2.137 RESID 8 (R): CB 30.354 30.354 28.806 1.548 RESID 9 (C): N 115.571 115.571 119.481 -3.910 RESID 9 (C): CA 55.950 55.950 58.999 -3.049 RESID 9 (C): CB 47.699 47.699 27.430 20.268 RESID 10 (S): N 115.571 115.571 118.243 -2.672 RESID 10 (S): CA 55.209 55.209 57.838 -2.629 RESID 10 (S): CB 62.928 62.928 63.597 -0.669 RESID 16 (A): CB 19.334 19.334 18.432 0.902 RESID 17 (T): N 107.555 107.555 116.385 -8.830 RESID 17 (T): CA 62.232 62.232 63.089 -0.857 RESID 17 (T): CB 69.524 69.524 69.911 -0.387 RESID 18 (G): N 108.172 108.172 109.974 -1.802 RESID 18 (G): CA 45.595 45.595 44.388 1.207 RESID 19 (V): N 118.654 118.654 121.127 -2.473 RESID 19 (V): CA 62.521 62.521 62.688 -0.167 RESID 19 (V): CB 32.665 32.665 31.235 1.429 RESID 20 (L): N 126.670 126.670 125.175 1.495 RESID 20 (L): CA 55.370 55.370 54.128 1.242 RESID 20 (L): CB 41.927 41.927 43.239 -1.312 RESID 21 (W): N 124.203 124.203 124.919 -0.716 RESID 21 (W): CA 58.519 58.519 57.251 1.268 RESID 21 (W): CB 29.468 29.468 28.332 1.136 RESID 22 (R): N 126.053 126.053 119.829 6.224 RESID 23 (S): N 114.954 114.954 115.853 -0.899 RESID 23 (S): CA 57.797 57.797 59.171 -1.374 RESID 23 (S): CB 64.693 64.693 62.766 1.927 RESID 24 (C): N 116.804 116.804 120.955 -4.151 RESID 24 (C): CA 58.181 58.181 59.689 -1.508 RESID 24 (C): CB 36.585 36.585 27.276 9.309 RESID 25 (D): N 117.421 117.421 120.528 -3.107 RESID 25 (D): CA 59.173 59.173 55.989 3.184 RESID 25 (D): CB 42.837 42.837 40.760 2.077 RESID 26 (S): N 111.255 111.255 113.963 -2.708 RESID 26 (S): CA 61.720 61.720 59.079 2.641 RESID 26 (S): CB 63.193 63.193 62.639 0.554 RESID 27 (Y): N 121.737 121.737 121.688 0.049 RESID 27 (Y): CA 60.858 60.858 59.651 1.207 RESID 27 (Y): CB 38.829 38.829 37.749 1.080 RESID 28 (C): N 116.804 116.804 120.702 -3.898 RESID 28 (C): CA 58.628 58.628 60.093 -1.465 RESID 28 (C): CB 35.176 35.176 27.014 8.162 RESID 29 (K): N 122.970 122.970 121.209 1.761 RESID 29 (K): CA 60.631 60.631 57.462 3.169 RESID 29 (K): CB 33.459 33.459 31.615 1.844 RESID 30 (V): N 117.421 117.421 120.805 -3.384 RESID 30 (V): CA 66.003 66.003 63.658 2.345 RESID 30 (V): CB 32.329 32.329 31.387 0.942 RESID 31 (C): N 114.338 114.338 118.535 -4.197 RESID 31 (C): CA 57.309 57.309 59.078 -1.769 RESID 31 (C): CB 39.718 39.718 26.035 13.683 RESID 32 (F): N 110.638 110.638 120.921 -10.283 RESID 32 (F): CA 57.407 57.407 58.162 -0.755 RESID 32 (F): CB 40.352 40.352 38.305 2.047 RESID 33 (K): N 116.188 116.188 120.646 -4.458 RESID 33 (K): CA 57.063 57.063 56.474 0.589 RESID 33 (K): CB 30.158 30.158 30.865 -0.707 RESID 34 (A): N 116.188 116.188 123.295 -7.107 RESID 34 (A): CA 50.227 50.227 52.437 -2.210 RESID 34 (A): CB 20.180 20.180 19.554 0.626 RESID 35 (D): N 117.421 117.421 119.212 -1.791 RESID 35 (D): CA 57.638 57.638 55.036 2.602 RESID 35 (D): CB 41.053 41.053 41.057 -0.004 RESID 36 (R): N 103.856 103.856 119.353 -15.497 RESID 36 (R): CA 54.758 54.758 55.296 -0.538 RESID 36 (R): CB 31.603 31.603 31.365 0.238 RESID 37 (G): N 107.517 107.517 108.619 -1.102 RESID 37 (G): CA 45.952 45.952 44.785 1.167 RESID 38 (E): N 125.437 125.437 121.732 3.705 RESID 38 (E): CA 54.778 54.778 55.874 -1.096 RESID 38 (E): CB 33.974 33.974 30.365 3.609 RESID 39 (C): CA 56.206 56.206 58.474 -2.268 RESID 39 (C): CB 44.411 44.411 25.739 18.672 RESID 40 (Y): N 126.670 126.670 120.481 6.189 RESID 40 (Y): CA 55.436 55.436 56.235 -0.799 RESID 40 (Y): CB 41.474 41.474 38.777 2.697 RESID 41 (D): N 123.587 123.587 121.090 2.497 RESID 41 (D): CA 54.161 54.161 53.648 0.513 RESID 41 (D): CB 41.344 41.344 41.459 -0.115 RESID 42 (S): N 119.887 119.887 118.939 0.948 RESID 42 (S): CA 55.311 55.311 57.566 -2.255 RESID 42 (S): CB 63.971 63.971 63.641 0.330 RESID 43 (P): CA 64.562 64.562 63.757 0.805 RESID 44 (S): N 111.255 111.255 115.659 -4.404 RESID 44 (S): CA 57.547 57.547 58.518 -0.971 RESID 44 (S): CB 63.439 63.439 62.014 1.425 RESID 45 (L): N 126.053 126.053 119.518 6.535 RESID 45 (L): CA 55.959 55.959 53.916 2.043 RESID 45 (L): CB 43.127 43.127 43.583 -0.456 RESID 48 (P): CA 64.133 64.133 63.978 0.155 RESID 48 (P): CB 31.253 31.253 30.835 0.418 RESID 49 (H): N 117.421 117.421 119.748 -2.327 RESID 49 (H): CA 55.212 55.212 56.875 -1.663 RESID 49 (H): CB 32.202 32.202 28.425 3.777 RESID 50 (R): CA 56.319 56.319 59.136 -2.817 RESID 50 (R): CB 29.007 29.007 28.014 0.993 RESID 51 (L): N 127.903 127.903 117.934 9.969 RESID 51 (L): CA 52.087 52.087 56.365 -4.278 RESID 51 (L): CB 42.230 42.230 39.601 2.629 RESID 52 (P): CA 64.078 64.078 65.092 -1.014 RESID 52 (P): CB 32.242 32.242 31.857 0.385 RESID 53 (N): N 109.405 109.405 118.164 -8.759 RESID 53 (N): CA 52.429 52.429 52.910 -0.481 RESID 53 (N): CB 38.732 38.732 37.924 0.808 RESID 54 (N): N 113.105 113.105 119.387 -6.282 RESID 54 (N): CA 52.436 52.436 52.883 -0.447 RESID 54 (N): CB 38.706 38.706 38.587 0.119 RESID 55 (K): N 120.504 120.504 122.473 -1.969 RESID 55 (K): CA 56.777 56.777 55.961 0.816 RESID 55 (K): CB 33.503 33.503 32.656 0.847 RESID 56 (Q): N 118.654 118.654 123.093 -4.439 RESID 56 (Q): CA 54.400 54.400 54.821 -0.421 RESID 56 (Q): CB 34.329 34.329 29.924 4.404 RESID 57 (C): N 120.028 120.028 122.573 -2.545 RESID 57 (C): CA 55.269 55.269 58.284 -3.015 RESID 57 (C): CB 37.890 37.890 29.131 8.759 RESID 58 (R): N 133.452 133.452 124.335 9.117 RESID 58 (R): CA 54.333 54.333 55.850 -1.517 RESID 58 (R): CB 33.256 33.256 30.889 2.367 RESID 59 (C): N 118.654 118.654 124.010 -5.356 RESID 59 (C): CA 51.544 51.544 58.084 -6.540 RESID 59 (C): CB 34.227 34.227 27.350 6.877 RESID 60 (I): N 126.670 126.670 124.825 1.845 RESID 60 (I): CA 58.671 58.671 61.659 -2.988 RESID 60 (I): CB 36.966 36.966 38.046 -1.080 RESID 61 (N): N 128.520 128.520 121.997 6.523 RESID 61 (N): CA 53.564 53.564 53.707 -0.143 RESID 61 (N): CB 35.957 35.957 38.355 -2.398 RESID 62 (A): N 118.037 118.037 123.337 -5.300 RESID 62 (A): CA 54.056 54.056 52.406 1.651 RESID 62 (A): CB 19.966 19.966 19.322 0.644 RESID 63 (R): N 122.354 122.354 121.190 1.164 RESID 63 (R): CA 57.005 57.005 57.056 -0.051 RESID 63 (R): CB 32.836 32.836 30.885 1.951 RESID 64 (T): N 108.172 108.172 111.546 -3.374 RESID 64 (T): CA 59.844 59.844 61.242 -1.398 RESID 64 (T): CB 72.103 72.103 70.818 1.285 RESID 65 (A): N 122.970 122.970 123.824 -0.854 RESID 65 (A): CA 51.783 51.783 51.329 0.454 RESID 65 (A): CB 19.387 19.387 18.821 0.566 RESID 66 (K): N 124.203 124.203 120.639 3.564 RESID 66 (K): CA 57.623 57.623 55.701 1.922 RESID 66 (K): CB 32.099 32.099 32.656 -0.557 RESID 67 (D): N 126.053 126.053 121.251 4.802 RESID 67 (D): CA 54.613 54.613 53.504 1.109 RESID 67 (D): CB 40.490 40.490 41.827 -1.337 RESID 68 (N): N 125.437 125.437 120.223 5.214 RESID 68 (N): CA 54.576 54.576 52.907 1.669 RESID 68 (N): CB 38.713 38.713 38.783 -0.070 RESID 69 (R): N 118.037 118.037 120.036 -1.999 RESID 69 (R): CA 56.795 56.795 56.730 0.065 RESID 69 (R): CB 30.504 30.504 29.433 1.071 RESID 70 (N): N 119.271 119.271 120.334 -1.063 RESID 70 (N): CA 49.687 49.687 50.493 -0.806 RESID 70 (N): CB 39.806 39.806 39.948 -0.142 RESID 71 (P): CA 64.160 64.160 64.556 -0.396 RESID 72 (T): N 107.555 107.555 109.388 -1.833 RESID 72 (T): CA 64.352 64.352 62.614 1.738 RESID 72 (T): CB 68.662 68.662 67.460 1.202 RESID 73 (C): N 117.421 117.421 119.860 -2.439 RESID 73 (C): CA 54.973 54.973 57.492 -2.519 RESID 73 (C): CB 40.486 40.486 25.747 14.739 RESID 74 (W): N 121.120 121.120 123.835 -2.715 RESID 74 (W): CA 56.911 56.911 58.043 -1.132 RESID 74 (W): CB 29.504 29.504 28.994 0.510 N HA C CA CB H RESID 4 (E): 1.822 ----- ----- 3.039 -0.445 ----- RESID 5 (D): -1.718 ----- ----- 2.743 -0.516 ----- RESID 6 (W): -0.099 ----- ----- 2.163 0.193 ----- RESID 7 (S): 2.423 ----- ----- 2.938 -0.415 ----- RESID 8 (R): -3.909 ----- ----- 2.137 1.548 ----- RESID 9 (C): -3.910 ----- ----- -3.049 20.268 ----- RESID 10 (S): -2.672 ----- ----- -2.629 -0.669 ----- RESID 16 (A): ----- ----- ----- ----- 0.902 ----- RESID 17 (T): -8.830 ----- ----- -0.857 -0.387 ----- RESID 18 (G): -1.802 ----- ----- 1.207 ----- ----- RESID 19 (V): -2.473 ----- ----- -0.167 1.429 ----- RESID 20 (L): 1.495 ----- ----- 1.242 -1.312 ----- RESID 21 (W): -0.716 ----- ----- 1.268 1.136 ----- RESID 22 (R): 6.224 ----- ----- ----- ----- ----- RESID 23 (S): -0.899 ----- ----- -1.374 1.927 ----- RESID 24 (C): -4.151 ----- ----- -1.508 9.309 ----- RESID 25 (D): -3.107 ----- ----- 3.184 2.077 ----- RESID 26 (S): -2.708 ----- ----- 2.641 0.554 ----- RESID 27 (Y): 0.049 ----- ----- 1.207 1.080 ----- RESID 28 (C): -3.898 ----- ----- -1.465 8.162 ----- RESID 29 (K): 1.761 ----- ----- 3.169 1.844 ----- RESID 30 (V): -3.384 ----- ----- 2.345 0.942 ----- RESID 31 (C): -4.197 ----- ----- -1.769 13.683 ----- RESID 32 (F): -10.283 ----- ----- -0.755 2.047 ----- RESID 33 (K): -4.458 ----- ----- 0.589 -0.707 ----- RESID 34 (A): -7.107 ----- ----- -2.210 0.626 ----- RESID 35 (D): -1.791 ----- ----- 2.602 -0.004 ----- RESID 36 (R): -15.497 ----- ----- -0.538 0.238 ----- RESID 37 (G): -1.102 ----- ----- 1.167 ----- ----- RESID 38 (E): 3.705 ----- ----- -1.096 3.609 ----- RESID 39 (C): ----- ----- ----- -2.268 18.672 ----- RESID 40 (Y): 6.189 ----- ----- -0.799 2.697 ----- RESID 41 (D): 2.497 ----- ----- 0.513 -0.115 ----- RESID 42 (S): 0.948 ----- ----- -2.255 0.330 ----- RESID 43 (P): ----- ----- ----- 0.805 ----- ----- RESID 44 (S): -4.404 ----- ----- -0.971 1.425 ----- RESID 45 (L): 6.535 ----- ----- 2.043 -0.456 ----- RESID 48 (P): ----- ----- ----- 0.155 0.418 ----- RESID 49 (H): -2.327 ----- ----- -1.663 3.777 ----- RESID 50 (R): ----- ----- ----- -2.817 0.993 ----- RESID 51 (L): 9.969 ----- ----- -4.278 2.629 ----- RESID 52 (P): ----- ----- ----- -1.014 0.385 ----- RESID 53 (N): -8.759 ----- ----- -0.481 0.808 ----- RESID 54 (N): -6.282 ----- ----- -0.447 0.119 ----- RESID 55 (K): -1.969 ----- ----- 0.816 0.847 ----- RESID 56 (Q): -4.439 ----- ----- -0.421 4.404 ----- RESID 57 (C): -2.545 ----- ----- -3.015 8.759 ----- RESID 58 (R): 9.117 ----- ----- -1.517 2.367 ----- RESID 59 (C): -5.356 ----- ----- -6.540 6.877 ----- RESID 60 (I): 1.845 ----- ----- -2.988 -1.080 ----- RESID 61 (N): 6.523 ----- ----- -0.143 -2.398 ----- RESID 62 (A): -5.300 ----- ----- 1.651 0.644 ----- RESID 63 (R): 1.164 ----- ----- -0.051 1.951 ----- RESID 64 (T): -3.374 ----- ----- -1.398 1.285 ----- RESID 65 (A): -0.854 ----- ----- 0.454 0.566 ----- RESID 66 (K): 3.564 ----- ----- 1.922 -0.557 ----- RESID 67 (D): 4.802 ----- ----- 1.109 -1.337 ----- RESID 68 (N): 5.214 ----- ----- 1.669 -0.070 ----- RESID 69 (R): -1.999 ----- ----- 0.065 1.071 ----- RESID 70 (N): -1.063 ----- ----- -0.806 -0.142 ----- RESID 71 (P): ----- ----- ----- -0.396 ----- ----- RESID 72 (T): -1.833 ----- ----- 1.738 1.202 ----- RESID 73 (C): -2.439 ----- ----- -2.519 14.739 ----- RESID 74 (W): -2.715 ----- ----- -1.132 0.510 ----- DATA CS_STAT_INFO N RMS: 4.840 ppm Count: 58 Average Difference: 1.104 +/- 4.753 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.026 ppm Count: 63 Average Difference: 0.094 +/- 2.041 ppm DATA CS_STAT_INFO CB RMS: 5.098 ppm Count: 60 Average Difference: -2.317 +/- 4.580 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm