For BMRB entry 25957: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.884 119.884 120.389 -0.505 RESID 2 (K): HA 4.693 4.693 4.681 0.012 RESID 2 (K): H 8.204 8.204 8.429 -0.225 RESID 3 (Y): N 122.994 122.994 119.466 3.528 RESID 3 (Y): HA 4.840 4.840 4.656 0.184 RESID 3 (Y): CA 51.114 51.114 57.679 -6.565 RESID 3 (Y): CB 36.993 36.993 42.031 -5.038 RESID 3 (Y): H 8.958 8.958 8.055 0.903 RESID 4 (T): N 116.889 116.889 119.291 -2.402 RESID 4 (T): HA 5.047 5.047 4.508 0.539 RESID 4 (T): CA 56.171 56.171 62.719 -6.548 RESID 4 (T): CB 65.090 65.090 69.076 -3.986 RESID 4 (T): H 8.859 8.859 8.608 0.251 RESID 5 (G): N 115.377 115.377 111.466 3.911 RESID 5 (G): CA 39.452 39.452 44.025 -4.573 RESID 5 (G): H 9.107 9.107 7.936 1.171 RESID 6 (K): N 121.194 121.194 117.191 4.003 RESID 6 (K): HA 5.393 5.393 5.181 0.212 RESID 6 (K): CA 48.953 48.953 54.663 -5.710 RESID 6 (K): CB 32.341 32.341 35.686 -3.345 RESID 6 (K): H 8.391 8.391 7.835 0.556 RESID 7 (C): N 122.568 122.568 122.752 -0.184 RESID 7 (C): HA 6.350 6.350 5.448 0.902 RESID 7 (C): CA 47.748 47.748 56.498 -8.750 RESID 7 (C): CB 39.963 39.963 29.820 10.143 RESID 7 (C): H 9.802 9.802 8.732 1.070 RESID 8 (T): N 112.882 112.882 119.586 -6.704 RESID 8 (T): HA 4.715 4.715 4.680 0.035 RESID 8 (T): CA 54.652 54.652 60.138 -5.486 RESID 8 (T): CB 65.734 65.734 70.554 -4.820 RESID 8 (T): H 8.627 8.627 8.396 0.231 RESID 9 (K): N 127.151 127.151 129.054 -1.903 RESID 9 (K): HA 3.576 3.576 4.072 -0.496 RESID 9 (K): CA 54.539 54.539 58.528 -3.989 RESID 9 (K): CB 28.436 28.436 31.477 -3.041 RESID 9 (K): H 8.919 8.919 8.962 -0.043 RESID 10 (S): N 116.360 116.360 115.334 1.026 RESID 10 (S): HA 4.695 4.695 4.297 0.398 RESID 10 (S): CB 56.449 56.449 63.632 -7.183 RESID 10 (S): H 9.376 9.376 7.794 1.582 RESID 11 (K): N 116.973 116.973 119.373 -2.400 RESID 11 (K): HA 4.182 4.182 4.416 -0.234 RESID 11 (K): CA 50.660 50.660 55.437 -4.777 RESID 11 (K): CB 27.948 27.948 33.300 -5.352 RESID 11 (K): H 7.088 7.088 7.631 -0.543 RESID 12 (N): N 120.352 120.352 117.070 3.282 RESID 12 (N): HA 4.595 4.595 4.384 0.211 RESID 12 (N): CA 48.251 48.251 54.589 -6.338 RESID 12 (N): CB 31.875 31.875 37.410 -5.535 RESID 12 (N): H 7.592 7.592 8.185 -0.593 RESID 13 (E): N 114.681 114.681 113.567 1.114 RESID 13 (E): HA 4.886 4.886 5.141 -0.255 RESID 13 (E): CA 49.524 49.524 54.567 -5.043 RESID 13 (E): CB 29.867 29.867 33.766 -3.899 RESID 13 (E): H 7.234 7.234 7.679 -0.445 RESID 14 (C): N 123.347 123.347 119.753 3.594 RESID 14 (C): HA 4.647 4.647 5.271 -0.624 RESID 14 (C): CA 48.477 48.477 57.008 -8.531 RESID 14 (C): CB 36.836 36.836 30.992 5.844 RESID 14 (C): H 9.649 9.649 8.832 0.817 RESID 15 (K): N 130.816 130.816 124.888 5.928 RESID 15 (K): HA 4.948 4.948 5.612 -0.664 RESID 15 (K): CA 49.058 49.058 54.870 -5.812 RESID 15 (K): CB 29.013 29.013 35.312 -6.299 RESID 15 (K): H 8.650 8.650 8.707 -0.057 RESID 16 (Y): N 126.576 126.576 120.495 6.081 RESID 16 (Y): HA 4.934 4.934 4.873 0.061 RESID 16 (Y): CA 49.496 49.496 56.535 -7.039 RESID 16 (Y): CB 35.901 35.901 40.916 -5.015 RESID 16 (Y): H 8.995 8.995 7.987 1.008 RESID 17 (K): N 120.916 120.916 122.172 -1.256 RESID 17 (K): HA 4.403 4.403 4.178 0.225 RESID 17 (K): CA 49.190 49.190 55.395 -6.205 RESID 17 (K): CB 27.483 27.483 33.177 -5.694 RESID 17 (K): H 8.399 8.399 8.811 -0.412 RESID 18 (N): N 122.206 122.206 122.834 -0.628 RESID 18 (N): HA 4.019 4.019 4.396 -0.377 RESID 18 (N): CA 45.661 45.661 51.811 -6.150 RESID 18 (N): CB 32.624 32.624 39.663 -7.039 RESID 18 (N): H 7.735 7.735 8.187 -0.452 RESID 19 (S): N 113.607 113.607 115.196 -1.589 RESID 19 (S): HA 4.695 4.695 4.137 0.558 RESID 19 (S): CB 57.917 57.917 63.148 -5.231 RESID 19 (S): H 8.196 8.196 8.553 -0.357 RESID 20 (A): N 123.347 123.347 121.194 2.153 RESID 20 (A): HA 4.463 4.463 4.157 0.306 RESID 20 (A): CA 46.211 46.211 52.906 -6.695 RESID 20 (A): CB 13.533 13.533 18.756 -5.223 RESID 20 (A): H 7.409 7.409 7.970 -0.561 RESID 21 (G): N 107.557 107.557 104.956 2.601 RESID 21 (G): CA 40.148 40.148 44.876 -4.728 RESID 21 (G): H 8.162 8.162 7.550 0.612 RESID 22 (K): N 120.341 120.341 122.893 -2.552 RESID 22 (K): HA 4.327 4.327 4.325 0.002 RESID 22 (K): CA 49.030 49.030 55.638 -6.608 RESID 22 (K): CB 27.478 27.478 32.702 -5.224 RESID 22 (K): H 7.621 7.621 7.741 -0.120 RESID 23 (D): N 126.799 126.799 124.141 2.658 RESID 23 (D): HA 4.319 4.319 4.374 -0.055 RESID 23 (D): CA 50.387 50.387 54.380 -3.994 RESID 23 (D): CB 35.424 35.424 40.919 -5.495 RESID 23 (D): H 8.636 8.636 8.385 0.251 RESID 24 (T): N 122.688 122.688 117.613 5.075 RESID 24 (T): HA 4.045 4.045 4.636 -0.591 RESID 24 (T): CA 56.539 56.539 60.666 -4.127 RESID 24 (T): CB 65.315 65.315 70.039 -4.724 RESID 24 (T): H 8.791 8.791 7.796 0.995 RESID 25 (F): N 122.187 122.187 125.320 -3.133 RESID 25 (F): CA 50.994 50.994 55.041 -4.047 RESID 25 (F): CB 36.591 36.591 41.622 -5.031 RESID 25 (F): H 8.316 8.316 7.923 0.393 RESID 26 (I): N 123.106 123.106 123.959 -0.853 RESID 26 (I): HA 4.626 4.626 4.581 0.045 RESID 26 (I): CA 54.386 54.386 60.472 -6.086 RESID 26 (I): CB 36.856 36.856 42.180 -5.324 RESID 26 (I): H 9.104 9.104 8.902 0.202 RESID 27 (K): N 127.012 127.012 125.945 1.067 RESID 27 (K): HA 4.217 4.217 4.871 -0.654 RESID 27 (K): CA 52.551 52.551 55.333 -2.782 RESID 27 (K): CB 26.943 26.943 33.295 -6.352 RESID 27 (K): H 8.317 8.317 8.276 0.041 RESID 28 (C): N 119.357 119.357 122.428 -3.071 RESID 28 (C): HA 4.563 4.563 4.962 -0.399 RESID 28 (C): CA 51.307 51.307 56.925 -5.619 RESID 28 (C): CB 35.834 35.834 27.964 7.870 RESID 28 (C): H 8.402 8.402 8.794 -0.392 RESID 30 (K): N 116.694 116.694 116.854 -0.160 RESID 30 (K): HA 3.975 3.975 4.468 -0.493 RESID 30 (K): CA 50.889 50.889 55.615 -4.726 RESID 30 (K): CB 27.481 27.481 32.811 -5.330 RESID 30 (K): H 8.007 8.007 8.403 -0.396 RESID 31 (F): N 117.093 117.093 119.436 -2.343 RESID 31 (F): HA 4.502 4.502 4.549 -0.047 RESID 31 (F): CA 51.435 51.435 57.580 -6.145 RESID 31 (F): CB 34.981 34.981 41.354 -6.373 RESID 31 (F): H 6.453 6.453 7.706 -1.253 RESID 32 (D): N 121.556 121.556 120.636 0.920 RESID 32 (D): HA 4.159 4.159 4.406 -0.247 RESID 32 (D): CB 35.281 35.281 41.192 -5.911 RESID 32 (D): H 8.788 8.788 7.783 1.005 RESID 33 (N): N 113.280 113.280 116.203 -2.923 RESID 33 (N): HA 4.567 4.567 4.345 0.222 RESID 33 (N): CA 48.747 48.747 54.791 -6.044 RESID 33 (N): CB 32.172 32.172 38.114 -5.942 RESID 33 (N): H 8.446 8.446 8.671 -0.225 RESID 34 (K): N 117.362 117.362 116.619 0.743 RESID 34 (K): HA 4.846 4.846 4.420 0.426 RESID 34 (K): CA 49.909 49.909 55.731 -5.822 RESID 34 (K): CB 30.146 30.146 33.883 -3.737 RESID 34 (K): H 7.652 7.652 7.543 0.109 RESID 35 (K): N 116.833 116.833 118.085 -1.252 RESID 35 (K): HA 4.512 4.512 4.439 0.073 RESID 35 (K): CA 49.738 49.738 55.437 -5.699 RESID 35 (K): CB 28.136 28.136 33.983 -5.847 RESID 35 (K): H 6.918 6.918 7.648 -0.730 RESID 36 (C): N 117.631 117.631 121.593 -3.962 RESID 36 (C): HA 4.705 4.705 4.720 -0.015 RESID 36 (C): CB 36.081 36.081 28.382 7.699 RESID 36 (C): H 8.542 8.542 8.715 -0.173 RESID 37 (T): N 122.048 122.048 119.882 2.166 RESID 37 (T): HA 4.217 4.217 4.644 -0.427 RESID 37 (T): CA 57.923 57.923 60.335 -2.412 RESID 37 (T): H 10.132 10.132 8.148 1.984 RESID 38 (K): N 122.048 122.048 121.581 0.467 RESID 38 (K): HA 4.156 4.156 4.091 0.065 RESID 38 (K): CA 51.249 51.249 57.417 -6.168 RESID 38 (K): CB 29.872 29.872 33.405 -3.533 RESID 38 (K): H 7.254 7.254 8.379 -1.125 RESID 39 (D): N 124.813 124.813 121.169 3.644 RESID 39 (D): HA 4.586 4.586 4.461 0.125 RESID 39 (D): CA 50.018 50.018 57.651 -7.633 RESID 39 (D): CB 34.753 34.753 40.666 -5.913 RESID 39 (D): H 8.785 8.785 8.771 0.014 RESID 40 (N): N 114.848 114.848 116.275 -1.427 RESID 40 (N): HA 4.270 4.270 4.602 -0.332 RESID 40 (N): CA 50.370 50.370 53.244 -2.874 RESID 40 (N): CB 31.527 31.527 38.270 -6.743 RESID 40 (N): H 9.453 9.453 8.376 1.077 RESID 41 (N): N 120.276 120.276 118.296 1.980 RESID 41 (N): HA 4.697 4.697 4.490 0.207 RESID 41 (N): CB 33.701 33.701 38.870 -5.169 RESID 41 (N): H 7.732 7.732 8.113 -0.381 RESID 42 (K): N 119.784 119.784 115.931 3.853 RESID 42 (K): HA 4.387 4.387 4.460 -0.073 RESID 42 (K): CA 51.924 51.924 55.077 -3.153 RESID 42 (K): CB 27.959 27.959 32.081 -4.122 RESID 42 (K): H 8.513 8.513 8.271 0.242 RESID 43 (C): N 114.096 114.096 121.099 -7.003 RESID 43 (C): HA 5.368 5.368 4.469 0.899 RESID 43 (C): CA 48.413 48.413 59.771 -11.358 RESID 43 (C): CB 44.569 44.569 27.209 17.360 RESID 43 (C): H 7.547 7.547 8.262 -0.715 RESID 44 (T): N 113.240 113.240 121.926 -8.686 RESID 44 (T): HA 5.245 5.245 4.441 0.804 RESID 44 (T): CA 54.725 54.725 60.972 -6.247 RESID 44 (T): CB 66.847 66.847 72.038 -5.191 RESID 44 (T): H 9.020 9.020 8.131 0.889 RESID 45 (V): N 121.946 121.946 121.354 0.592 RESID 45 (V): HA 4.508 4.508 4.200 0.308 RESID 45 (V): CA 55.407 55.407 59.915 -4.508 RESID 45 (V): CB 30.598 30.598 32.416 -1.819 RESID 45 (V): H 8.583 8.583 7.938 0.645 RESID 46 (D): N 126.557 126.557 128.102 -1.545 RESID 46 (D): HA 5.266 5.266 4.956 0.310 RESID 46 (D): CA 46.780 46.780 53.708 -6.928 RESID 46 (D): CB 37.444 37.444 44.639 -7.195 RESID 46 (D): H 8.574 8.574 8.202 0.372 RESID 47 (T): N 114.542 114.542 109.258 5.284 RESID 47 (T): HA 4.168 4.168 4.543 -0.375 RESID 47 (T): CA 58.063 58.063 61.366 -3.303 RESID 47 (T): CB 63.665 63.665 70.008 -6.343 RESID 47 (T): H 9.049 9.049 8.091 0.958 RESID 48 (Y): N 123.857 123.857 122.046 1.811 RESID 48 (Y): HA 4.396 4.396 4.427 -0.031 RESID 48 (Y): CA 54.940 54.940 59.606 -4.666 RESID 48 (Y): CB 33.115 33.115 38.767 -5.652 RESID 48 (Y): H 8.829 8.829 7.853 0.976 RESID 49 (N): N 113.728 113.728 115.956 -2.228 RESID 49 (N): HA 4.495 4.495 4.742 -0.247 RESID 49 (N): CA 46.595 46.595 53.070 -6.475 RESID 49 (N): CB 33.140 33.140 38.650 -5.510 RESID 49 (N): H 7.480 7.480 8.347 -0.867 RESID 50 (N): N 117.093 117.093 115.222 1.871 RESID 50 (N): HA 4.216 4.216 4.417 -0.201 RESID 50 (N): CA 49.045 49.045 53.824 -4.779 RESID 50 (N): CB 31.642 31.642 37.517 -5.875 RESID 50 (N): H 7.916 7.916 7.945 -0.029 RESID 51 (A): N 121.083 121.083 120.392 0.691 RESID 51 (A): HA 4.408 4.408 4.393 0.015 RESID 51 (A): CA 47.083 47.083 52.198 -5.115 RESID 51 (A): CB 14.993 14.993 19.874 -4.881 RESID 51 (A): H 7.796 7.796 7.518 0.278 RESID 52 (V): N 125.472 125.472 121.184 4.288 RESID 52 (V): HA 4.917 4.917 4.122 0.795 RESID 52 (V): CA 55.289 55.289 61.385 -6.096 RESID 52 (V): CB 29.747 29.747 32.802 -3.055 RESID 52 (V): H 8.247 8.247 7.929 0.318 RESID 53 (D): N 125.852 125.852 122.573 3.279 RESID 53 (D): HA 4.934 4.934 4.710 0.224 RESID 53 (D): CA 47.703 47.703 53.293 -5.590 RESID 53 (D): CB 38.218 38.218 39.136 -0.918 RESID 53 (D): H 8.613 8.613 8.300 0.313 RESID 54 (C): N 122.530 122.530 121.876 0.654 RESID 54 (C): HA 4.726 4.726 4.620 0.106 RESID 54 (C): CA 50.854 50.854 59.015 -8.161 RESID 54 (C): CB 39.154 39.154 28.893 10.261 RESID 54 (C): H 8.621 8.621 8.179 0.442 N HA C CA CB H RESID 3 (Y): 3.528 0.184 ----- -6.565 -5.038 0.903 RESID 4 (T): -2.402 0.539 ----- -6.548 -3.986 0.251 RESID 5 (G): 3.911 ----- ----- -4.573 ----- 1.171 RESID 6 (K): 4.003 0.212 ----- -5.710 -3.345 0.556 RESID 7 (C): -0.184 0.902 ----- -8.750 10.143 1.070 RESID 8 (T): -6.704 0.035 ----- -5.486 -4.820 0.231 RESID 9 (K): -1.903 -0.496 ----- -3.989 -3.041 -0.043 RESID 10 (S): 1.026 0.398 ----- ----- -7.183 1.582 RESID 11 (K): -2.400 -0.234 ----- -4.777 -5.352 -0.543 RESID 12 (N): 3.282 0.211 ----- -6.338 -5.535 -0.593 RESID 13 (E): 1.114 -0.255 ----- -5.043 -3.899 -0.445 RESID 14 (C): 3.594 -0.624 ----- -8.531 5.844 0.817 RESID 15 (K): 5.928 -0.664 ----- -5.812 -6.299 -0.057 RESID 16 (Y): 6.081 0.061 ----- -7.039 -5.015 1.008 RESID 17 (K): -1.256 0.225 ----- -6.205 -5.694 -0.412 RESID 18 (N): -0.628 -0.377 ----- -6.150 -7.039 -0.452 RESID 19 (S): -1.589 0.558 ----- ----- -5.231 -0.357 RESID 20 (A): 2.153 0.306 ----- -6.695 -5.223 -0.561 RESID 21 (G): 2.601 ----- ----- -4.728 ----- 0.612 RESID 22 (K): -2.552 0.002 ----- -6.608 -5.224 -0.120 RESID 23 (D): 2.658 -0.055 ----- -3.994 -5.495 0.251 RESID 24 (T): 5.075 -0.591 ----- -4.127 -4.724 0.995 RESID 25 (F): -3.133 ----- ----- -4.047 -5.031 0.393 RESID 26 (I): -0.853 0.045 ----- -6.086 -5.324 0.202 RESID 27 (K): 1.067 -0.654 ----- -2.782 -6.352 0.041 RESID 28 (C): -3.071 -0.399 ----- -5.619 7.870 -0.392 RESID 30 (K): -0.160 -0.493 ----- -4.726 -5.330 -0.396 RESID 31 (F): -2.343 -0.047 ----- -6.145 -6.373 -1.253 RESID 32 (D): 0.920 -0.247 ----- ----- -5.911 1.005 RESID 33 (N): -2.923 0.222 ----- -6.044 -5.942 -0.225 RESID 34 (K): 0.743 0.426 ----- -5.822 -3.737 0.109 RESID 35 (K): -1.252 0.073 ----- -5.699 -5.847 -0.730 RESID 36 (C): -3.962 -0.015 ----- ----- 7.699 -0.173 RESID 37 (T): 2.166 -0.427 ----- -2.412 ----- 1.984 RESID 38 (K): 0.467 0.065 ----- -6.168 -3.533 -1.125 RESID 39 (D): 3.644 0.125 ----- -7.633 -5.913 0.014 RESID 40 (N): -1.427 -0.332 ----- -2.874 -6.743 1.077 RESID 41 (N): 1.980 0.207 ----- ----- -5.169 -0.381 RESID 42 (K): 3.853 -0.073 ----- -3.153 -4.122 0.242 RESID 43 (C): -7.003 0.899 ----- -11.358 17.360 -0.715 RESID 44 (T): -8.686 0.804 ----- -6.247 -5.191 0.889 RESID 45 (V): 0.592 0.308 ----- -4.508 -1.819 0.645 RESID 46 (D): -1.545 0.310 ----- -6.928 -7.195 0.372 RESID 47 (T): 5.284 -0.375 ----- -3.303 -6.343 0.958 RESID 48 (Y): 1.811 -0.031 ----- -4.666 -5.652 0.976 RESID 49 (N): -2.228 -0.247 ----- -6.475 -5.510 -0.867 RESID 50 (N): 1.871 -0.201 ----- -4.779 -5.875 -0.029 RESID 51 (A): 0.691 0.015 ----- -5.115 -4.881 0.278 RESID 52 (V): 4.288 0.795 ----- -6.096 -3.055 0.318 RESID 53 (D): 3.279 0.224 ----- -5.590 -0.918 0.313 RESID 54 (C): 0.654 0.106 ----- -8.161 10.261 0.442 DATA CS_STAT_INFO N RMS: 3.244 ppm Count: 52 Average Difference: -0.376 +/- 3.254 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 53 Average Difference: -0.018 +/- 0.402 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: 5.893 ppm Count: 46 Average Difference: 5.654 +/- 1.680 ppm DATA CS_STAT_INFO CB RMS: 6.172 ppm Count: 48 Average Difference: 3.224 +/- 5.319 ppm DATA CS_STAT_INFO HN RMS: 0.712 ppm Count: 52 Average Difference: -0.185 +/- 0.694 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.884 119.884 121.190 -1.306 RESID 2 (K): HA 4.693 4.693 4.642 0.051 RESID 2 (K): H 8.204 8.204 8.400 -0.196 RESID 3 (Y): N 122.994 122.994 118.573 4.421 RESID 3 (Y): HA 4.840 4.840 4.660 0.180 RESID 3 (Y): CA 51.114 51.114 57.609 -6.495 RESID 3 (Y): CB 36.993 36.993 42.231 -5.239 RESID 3 (Y): H 8.958 8.958 7.972 0.986 RESID 4 (T): N 116.889 116.889 119.266 -2.377 RESID 4 (T): HA 5.047 5.047 4.348 0.699 RESID 4 (T): CA 56.171 56.171 62.280 -6.109 RESID 4 (T): CB 65.090 65.090 68.921 -3.831 RESID 4 (T): H 8.859 8.859 8.122 0.737 RESID 5 (G): N 115.377 115.377 112.137 3.240 RESID 5 (G): CA 39.452 39.452 43.684 -4.232 RESID 5 (G): H 9.107 9.107 7.835 1.272 RESID 6 (K): N 121.194 121.194 116.914 4.280 RESID 6 (K): HA 5.393 5.393 5.143 0.250 RESID 6 (K): CA 48.953 48.953 54.697 -5.744 RESID 6 (K): CB 32.341 32.341 35.513 -3.171 RESID 6 (K): H 8.391 8.391 7.945 0.446 RESID 7 (C): N 122.568 122.568 123.034 -0.466 RESID 7 (C): HA 6.350 6.350 5.426 0.924 RESID 7 (C): CA 47.748 47.748 56.584 -8.836 RESID 7 (C): CB 39.963 39.963 30.404 9.559 RESID 7 (C): H 9.802 9.802 8.729 1.073 RESID 8 (T): N 112.882 112.882 119.319 -6.437 RESID 8 (T): HA 4.715 4.715 4.629 0.086 RESID 8 (T): CA 54.652 54.652 60.909 -6.257 RESID 8 (T): CB 65.734 65.734 70.298 -4.564 RESID 8 (T): H 8.627 8.627 8.441 0.186 RESID 9 (K): N 127.151 127.151 129.154 -2.003 RESID 9 (K): HA 3.576 3.576 4.102 -0.526 RESID 9 (K): CA 54.539 54.539 58.638 -4.098 RESID 9 (K): CB 28.436 28.436 31.802 -3.366 RESID 9 (K): H 8.919 8.919 8.906 0.013 RESID 10 (S): N 116.360 116.360 113.039 3.321 RESID 10 (S): HA 4.695 4.695 4.365 0.330 RESID 10 (S): CB 56.449 56.449 63.475 -7.026 RESID 10 (S): H 9.376 9.376 7.610 1.766 RESID 11 (K): N 116.973 116.973 117.996 -1.023 RESID 11 (K): HA 4.182 4.182 4.492 -0.310 RESID 11 (K): CA 50.660 50.660 54.673 -4.013 RESID 11 (K): CB 27.948 27.948 33.462 -5.514 RESID 11 (K): H 7.088 7.088 7.674 -0.586 RESID 12 (N): N 120.352 120.352 117.712 2.640 RESID 12 (N): HA 4.595 4.595 4.371 0.224 RESID 12 (N): CA 48.251 48.251 54.660 -6.410 RESID 12 (N): CB 31.875 31.875 37.444 -5.569 RESID 12 (N): H 7.592 7.592 8.220 -0.628 RESID 13 (E): N 114.681 114.681 113.630 1.051 RESID 13 (E): HA 4.886 4.886 4.987 -0.101 RESID 13 (E): CA 49.524 49.524 54.399 -4.875 RESID 13 (E): CB 29.867 29.867 34.040 -4.173 RESID 13 (E): H 7.234 7.234 7.671 -0.437 RESID 14 (C): N 123.347 123.347 119.977 3.370 RESID 14 (C): HA 4.647 4.647 5.202 -0.555 RESID 14 (C): CA 48.477 48.477 57.294 -8.817 RESID 14 (C): CB 36.836 36.836 30.037 6.799 RESID 14 (C): H 9.649 9.649 8.543 1.106 RESID 15 (K): N 130.816 130.816 126.949 3.867 RESID 15 (K): HA 4.948 4.948 5.477 -0.529 RESID 15 (K): CA 49.058 49.058 54.940 -5.882 RESID 15 (K): CB 29.013 29.013 35.352 -6.339 RESID 15 (K): H 8.650 8.650 8.664 -0.014 RESID 16 (Y): N 126.576 126.576 124.150 2.426 RESID 16 (Y): HA 4.934 4.934 4.689 0.245 RESID 16 (Y): CA 49.496 49.496 57.707 -8.211 RESID 16 (Y): CB 35.901 35.901 42.449 -6.548 RESID 16 (Y): H 8.995 8.995 8.165 0.830 RESID 17 (K): N 120.916 120.916 123.999 -3.083 RESID 17 (K): HA 4.403 4.403 4.241 0.162 RESID 17 (K): CA 49.190 49.190 55.585 -6.395 RESID 17 (K): CB 27.483 27.483 32.741 -5.258 RESID 17 (K): H 8.399 8.399 7.716 0.683 RESID 18 (N): N 122.206 122.206 123.278 -1.072 RESID 18 (N): HA 4.019 4.019 4.740 -0.721 RESID 18 (N): CA 45.661 45.661 51.990 -6.329 RESID 18 (N): CB 32.624 32.624 39.575 -6.951 RESID 18 (N): H 7.735 7.735 8.402 -0.667 RESID 19 (S): N 113.607 113.607 115.078 -1.471 RESID 19 (S): HA 4.695 4.695 4.088 0.607 RESID 19 (S): CB 57.917 57.917 63.121 -5.204 RESID 19 (S): H 8.196 8.196 8.616 -0.420 RESID 20 (A): N 123.347 123.347 121.118 2.229 RESID 20 (A): HA 4.463 4.463 4.127 0.336 RESID 20 (A): CA 46.211 46.211 53.145 -6.934 RESID 20 (A): CB 13.533 13.533 18.713 -5.180 RESID 20 (A): H 7.409 7.409 7.999 -0.590 RESID 21 (G): N 107.557 107.557 105.242 2.315 RESID 21 (G): CA 40.148 40.148 45.107 -4.959 RESID 21 (G): H 8.162 8.162 7.741 0.421 RESID 22 (K): N 120.341 120.341 122.329 -1.988 RESID 22 (K): HA 4.327 4.327 4.423 -0.096 RESID 22 (K): CA 49.030 49.030 55.508 -6.478 RESID 22 (K): CB 27.478 27.478 32.895 -5.417 RESID 22 (K): H 7.621 7.621 7.824 -0.203 RESID 23 (D): N 126.799 126.799 125.068 1.731 RESID 23 (D): HA 4.319 4.319 4.498 -0.179 RESID 23 (D): CA 50.387 50.387 55.066 -4.679 RESID 23 (D): CB 35.424 35.424 41.173 -5.749 RESID 23 (D): H 8.636 8.636 8.515 0.121 RESID 24 (T): N 122.688 122.688 118.521 4.167 RESID 24 (T): HA 4.045 4.045 4.817 -0.772 RESID 24 (T): CA 56.539 56.539 60.962 -4.423 RESID 24 (T): CB 65.315 65.315 69.916 -4.601 RESID 24 (T): H 8.791 8.791 8.086 0.705 RESID 25 (F): N 122.187 122.187 126.186 -3.999 RESID 25 (F): CA 50.994 50.994 54.564 -3.570 RESID 25 (F): CB 36.591 36.591 41.769 -5.178 RESID 25 (F): H 8.316 8.316 8.432 -0.116 RESID 26 (I): N 123.106 123.106 123.775 -0.669 RESID 26 (I): HA 4.626 4.626 4.328 0.298 RESID 26 (I): CA 54.386 54.386 61.078 -6.692 RESID 26 (I): CB 36.856 36.856 41.719 -4.863 RESID 26 (I): H 9.104 9.104 8.529 0.575 RESID 27 (K): N 127.012 127.012 126.860 0.152 RESID 27 (K): HA 4.217 4.217 4.598 -0.381 RESID 27 (K): CA 52.551 52.551 56.831 -4.280 RESID 27 (K): CB 26.943 26.943 33.096 -6.153 RESID 27 (K): H 8.317 8.317 8.296 0.021 RESID 28 (C): N 119.357 119.357 123.590 -4.233 RESID 28 (C): HA 4.563 4.563 4.938 -0.375 RESID 28 (C): CA 51.307 51.307 56.513 -5.206 RESID 28 (C): CB 35.834 35.834 28.112 7.722 RESID 28 (C): H 8.402 8.402 8.618 -0.216 RESID 30 (K): N 116.694 116.694 116.762 -0.068 RESID 30 (K): HA 3.975 3.975 4.470 -0.495 RESID 30 (K): CA 50.889 50.889 55.565 -4.676 RESID 30 (K): CB 27.481 27.481 32.702 -5.221 RESID 30 (K): H 8.007 8.007 8.465 -0.458 RESID 31 (F): N 117.093 117.093 119.488 -2.395 RESID 31 (F): HA 4.502 4.502 4.534 -0.032 RESID 31 (F): CA 51.435 51.435 56.347 -4.912 RESID 31 (F): CB 34.981 34.981 41.069 -6.088 RESID 31 (F): H 6.453 6.453 7.729 -1.276 RESID 32 (D): N 121.556 121.556 119.495 2.061 RESID 32 (D): HA 4.159 4.159 4.282 -0.123 RESID 32 (D): CB 35.281 35.281 40.989 -5.708 RESID 32 (D): H 8.788 8.788 7.617 1.171 RESID 33 (N): N 113.280 113.280 115.808 -2.528 RESID 33 (N): HA 4.567 4.567 4.225 0.342 RESID 33 (N): CA 48.747 48.747 54.639 -5.892 RESID 33 (N): CB 32.172 32.172 38.053 -5.881 RESID 33 (N): H 8.446 8.446 8.637 -0.191 RESID 34 (K): N 117.362 117.362 116.595 0.767 RESID 34 (K): HA 4.846 4.846 4.414 0.432 RESID 34 (K): CA 49.909 49.909 55.730 -5.821 RESID 34 (K): CB 30.146 30.146 33.905 -3.759 RESID 34 (K): H 7.652 7.652 7.527 0.125 RESID 35 (K): N 116.833 116.833 117.979 -1.146 RESID 35 (K): HA 4.512 4.512 4.443 0.069 RESID 35 (K): CA 49.738 49.738 55.361 -5.623 RESID 35 (K): CB 28.136 28.136 34.052 -5.916 RESID 35 (K): H 6.918 6.918 7.644 -0.726 RESID 36 (C): N 117.631 117.631 121.325 -3.694 RESID 36 (C): HA 4.705 4.705 4.735 -0.030 RESID 36 (C): CB 36.081 36.081 28.612 7.469 RESID 36 (C): H 8.542 8.542 8.665 -0.123 RESID 37 (T): N 122.048 122.048 119.652 2.396 RESID 37 (T): HA 4.217 4.217 4.646 -0.429 RESID 37 (T): CA 57.923 57.923 60.109 -2.186 RESID 37 (T): H 10.132 10.132 8.120 2.012 RESID 38 (K): N 122.048 122.048 121.161 0.887 RESID 38 (K): HA 4.156 4.156 4.078 0.078 RESID 38 (K): CA 51.249 51.249 57.539 -6.290 RESID 38 (K): CB 29.872 29.872 33.544 -3.672 RESID 38 (K): H 7.254 7.254 8.247 -0.993 RESID 39 (D): N 124.813 124.813 121.016 3.797 RESID 39 (D): HA 4.586 4.586 4.435 0.151 RESID 39 (D): CA 50.018 50.018 57.565 -7.547 RESID 39 (D): CB 34.753 34.753 40.778 -6.025 RESID 39 (D): H 8.785 8.785 8.683 0.102 RESID 40 (N): N 114.848 114.848 115.783 -0.935 RESID 40 (N): HA 4.270 4.270 4.569 -0.299 RESID 40 (N): CA 50.370 50.370 53.523 -3.153 RESID 40 (N): CB 31.527 31.527 38.462 -6.935 RESID 40 (N): H 9.453 9.453 8.367 1.086 RESID 41 (N): N 120.276 120.276 118.638 1.638 RESID 41 (N): HA 4.697 4.697 4.500 0.197 RESID 41 (N): CB 33.701 33.701 38.946 -5.245 RESID 41 (N): H 7.732 7.732 8.105 -0.373 RESID 42 (K): N 119.784 119.784 116.072 3.712 RESID 42 (K): HA 4.387 4.387 4.400 -0.013 RESID 42 (K): CA 51.924 51.924 55.507 -3.583 RESID 42 (K): CB 27.959 27.959 32.862 -4.903 RESID 42 (K): H 8.513 8.513 8.221 0.292 RESID 43 (C): N 114.096 114.096 121.009 -6.913 RESID 43 (C): HA 5.368 5.368 4.516 0.852 RESID 43 (C): CA 48.413 48.413 59.866 -11.453 RESID 43 (C): CB 44.569 44.569 27.221 17.348 RESID 43 (C): H 7.547 7.547 8.271 -0.724 RESID 44 (T): N 113.240 113.240 122.152 -8.912 RESID 44 (T): HA 5.245 5.245 4.499 0.746 RESID 44 (T): CA 54.725 54.725 60.602 -5.877 RESID 44 (T): CB 66.847 66.847 71.572 -4.725 RESID 44 (T): H 9.020 9.020 8.196 0.824 RESID 45 (V): N 121.946 121.946 121.434 0.512 RESID 45 (V): HA 4.508 4.508 4.396 0.112 RESID 45 (V): CA 55.407 55.407 61.312 -5.905 RESID 45 (V): CB 30.598 30.598 32.675 -2.077 RESID 45 (V): H 8.583 8.583 7.973 0.610 RESID 46 (D): N 126.557 126.557 128.966 -2.409 RESID 46 (D): HA 5.266 5.266 4.857 0.409 RESID 46 (D): CA 46.780 46.780 53.799 -7.019 RESID 46 (D): CB 37.444 37.444 44.519 -7.075 RESID 46 (D): H 8.574 8.574 8.371 0.203 RESID 47 (T): N 114.542 114.542 113.234 1.308 RESID 47 (T): HA 4.168 4.168 4.483 -0.315 RESID 47 (T): CA 58.063 58.063 61.461 -3.398 RESID 47 (T): CB 63.665 63.665 69.731 -6.066 RESID 47 (T): H 9.049 9.049 8.143 0.906 RESID 48 (Y): N 123.857 123.857 122.034 1.823 RESID 48 (Y): HA 4.396 4.396 4.474 -0.078 RESID 48 (Y): CA 54.940 54.940 59.833 -4.893 RESID 48 (Y): CB 33.115 33.115 38.409 -5.294 RESID 48 (Y): H 8.829 8.829 7.982 0.847 RESID 49 (N): N 113.728 113.728 116.210 -2.482 RESID 49 (N): HA 4.495 4.495 4.734 -0.239 RESID 49 (N): CA 46.595 46.595 53.019 -6.424 RESID 49 (N): CB 33.140 33.140 38.654 -5.514 RESID 49 (N): H 7.480 7.480 8.362 -0.882 RESID 50 (N): N 117.093 117.093 115.794 1.299 RESID 50 (N): HA 4.216 4.216 4.406 -0.190 RESID 50 (N): CA 49.045 49.045 53.768 -4.723 RESID 50 (N): CB 31.642 31.642 37.490 -5.848 RESID 50 (N): H 7.916 7.916 7.978 -0.062 RESID 51 (A): N 121.083 121.083 120.361 0.722 RESID 51 (A): HA 4.408 4.408 4.446 -0.038 RESID 51 (A): CA 47.083 47.083 52.074 -4.991 RESID 51 (A): CB 14.993 14.993 19.978 -4.985 RESID 51 (A): H 7.796 7.796 7.488 0.308 RESID 52 (V): N 125.472 125.472 117.705 7.767 RESID 52 (V): HA 4.917 4.917 4.287 0.630 RESID 52 (V): CA 55.289 55.289 61.033 -5.744 RESID 52 (V): CB 29.747 29.747 33.442 -3.695 RESID 52 (V): H 8.247 8.247 7.792 0.455 RESID 53 (D): N 125.852 125.852 121.963 3.889 RESID 53 (D): HA 4.934 4.934 4.779 0.155 RESID 53 (D): CA 47.703 47.703 53.239 -5.536 RESID 53 (D): CB 38.218 38.218 38.914 -0.696 RESID 53 (D): H 8.613 8.613 8.249 0.364 RESID 54 (C): N 122.530 122.530 121.772 0.758 RESID 54 (C): HA 4.726 4.726 4.622 0.104 RESID 54 (C): CA 50.854 50.854 59.045 -8.191 RESID 54 (C): CB 39.154 39.154 28.878 10.276 RESID 54 (C): H 8.621 8.621 8.183 0.438 N HA C CA CB H RESID 3 (Y): 4.421 0.180 ----- -6.495 -5.239 0.986 RESID 4 (T): -2.377 0.699 ----- -6.109 -3.831 0.737 RESID 5 (G): 3.240 ----- ----- -4.232 ----- 1.272 RESID 6 (K): 4.280 0.250 ----- -5.744 -3.171 0.446 RESID 7 (C): -0.466 0.924 ----- -8.836 9.559 1.073 RESID 8 (T): -6.437 0.086 ----- -6.257 -4.564 0.186 RESID 9 (K): -2.003 -0.526 ----- -4.098 -3.366 0.013 RESID 10 (S): 3.321 0.330 ----- ----- -7.026 1.766 RESID 11 (K): -1.023 -0.310 ----- -4.013 -5.514 -0.586 RESID 12 (N): 2.640 0.224 ----- -6.410 -5.569 -0.628 RESID 13 (E): 1.051 -0.101 ----- -4.875 -4.173 -0.437 RESID 14 (C): 3.370 -0.555 ----- -8.817 6.799 1.106 RESID 15 (K): 3.867 -0.529 ----- -5.882 -6.339 -0.014 RESID 16 (Y): 2.426 0.245 ----- -8.211 -6.548 0.830 RESID 17 (K): -3.083 0.162 ----- -6.395 -5.258 0.683 RESID 18 (N): -1.072 -0.721 ----- -6.329 -6.951 -0.667 RESID 19 (S): -1.471 0.607 ----- ----- -5.204 -0.420 RESID 20 (A): 2.229 0.336 ----- -6.934 -5.180 -0.590 RESID 21 (G): 2.315 ----- ----- -4.959 ----- 0.421 RESID 22 (K): -1.988 -0.096 ----- -6.478 -5.417 -0.203 RESID 23 (D): 1.731 -0.179 ----- -4.679 -5.749 0.121 RESID 24 (T): 4.167 -0.772 ----- -4.423 -4.601 0.705 RESID 25 (F): -3.999 ----- ----- -3.570 -5.178 -0.116 RESID 26 (I): -0.669 0.298 ----- -6.692 -4.863 0.575 RESID 27 (K): 0.152 -0.381 ----- -4.280 -6.153 0.021 RESID 28 (C): -4.233 -0.375 ----- -5.206 7.722 -0.216 RESID 30 (K): -0.068 -0.495 ----- -4.676 -5.221 -0.458 RESID 31 (F): -2.395 -0.032 ----- -4.912 -6.088 -1.276 RESID 32 (D): 2.061 -0.123 ----- ----- -5.708 1.171 RESID 33 (N): -2.528 0.342 ----- -5.892 -5.881 -0.191 RESID 34 (K): 0.767 0.432 ----- -5.821 -3.759 0.125 RESID 35 (K): -1.146 0.069 ----- -5.623 -5.916 -0.726 RESID 36 (C): -3.694 -0.030 ----- ----- 7.469 -0.123 RESID 37 (T): 2.396 -0.429 ----- -2.186 ----- 2.012 RESID 38 (K): 0.887 0.078 ----- -6.290 -3.672 -0.993 RESID 39 (D): 3.797 0.151 ----- -7.547 -6.025 0.102 RESID 40 (N): -0.935 -0.299 ----- -3.153 -6.935 1.086 RESID 41 (N): 1.638 0.197 ----- ----- -5.245 -0.373 RESID 42 (K): 3.712 -0.013 ----- -3.583 -4.903 0.292 RESID 43 (C): -6.913 0.852 ----- -11.453 17.348 -0.724 RESID 44 (T): -8.912 0.746 ----- -5.877 -4.725 0.824 RESID 45 (V): 0.512 0.112 ----- -5.905 -2.077 0.610 RESID 46 (D): -2.409 0.409 ----- -7.019 -7.075 0.203 RESID 47 (T): 1.308 -0.315 ----- -3.398 -6.066 0.906 RESID 48 (Y): 1.823 -0.078 ----- -4.893 -5.294 0.847 RESID 49 (N): -2.482 -0.239 ----- -6.424 -5.514 -0.882 RESID 50 (N): 1.299 -0.190 ----- -4.723 -5.848 -0.062 RESID 51 (A): 0.722 -0.038 ----- -4.991 -4.985 0.308 RESID 52 (V): 7.767 0.630 ----- -5.744 -3.695 0.455 RESID 53 (D): 3.889 0.155 ----- -5.536 -0.696 0.364 RESID 54 (C): 0.758 0.104 ----- -8.191 10.276 0.438 DATA CS_STAT_INFO N RMS: 3.188 ppm Count: 52 Average Difference: -0.210 +/- 3.212 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 53 Average Difference: -0.039 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.971 ppm Count: 46 Average Difference: 5.734 +/- 1.684 ppm DATA CS_STAT_INFO CB RMS: 6.178 ppm Count: 48 Average Difference: 3.251 +/- 5.309 ppm DATA CS_STAT_INFO HN RMS: 0.732 ppm Count: 52 Average Difference: -0.208 +/- 0.709 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.884 119.884 120.864 -0.980 RESID 2 (K): HA 4.693 4.693 4.614 0.079 RESID 2 (K): H 8.204 8.204 8.717 -0.513 RESID 3 (Y): N 122.994 122.994 120.120 2.874 RESID 3 (Y): HA 4.840 4.840 4.800 0.040 RESID 3 (Y): CA 51.114 51.114 57.211 -6.097 RESID 3 (Y): CB 36.993 36.993 42.043 -5.050 RESID 3 (Y): H 8.958 8.958 8.209 0.749 RESID 4 (T): N 116.889 116.889 118.923 -2.034 RESID 4 (T): HA 5.047 5.047 4.491 0.556 RESID 4 (T): CA 56.171 56.171 62.724 -6.553 RESID 4 (T): CB 65.090 65.090 69.037 -3.947 RESID 4 (T): H 8.859 8.859 8.104 0.755 RESID 5 (G): N 115.377 115.377 112.151 3.226 RESID 5 (G): CA 39.452 39.452 44.342 -4.890 RESID 5 (G): H 9.107 9.107 7.958 1.149 RESID 6 (K): N 121.194 121.194 117.161 4.033 RESID 6 (K): HA 5.393 5.393 5.115 0.278 RESID 6 (K): CA 48.953 48.953 54.386 -5.433 RESID 6 (K): CB 32.341 32.341 35.664 -3.323 RESID 6 (K): H 8.391 8.391 7.925 0.466 RESID 7 (C): N 122.568 122.568 122.636 -0.068 RESID 7 (C): HA 6.350 6.350 5.406 0.944 RESID 7 (C): CA 47.748 47.748 56.781 -9.033 RESID 7 (C): CB 39.963 39.963 29.839 10.124 RESID 7 (C): H 9.802 9.802 8.783 1.019 RESID 8 (T): N 112.882 112.882 119.317 -6.435 RESID 8 (T): HA 4.715 4.715 4.609 0.106 RESID 8 (T): CA 54.652 54.652 60.426 -5.774 RESID 8 (T): CB 65.734 65.734 70.368 -4.633 RESID 8 (T): H 8.627 8.627 8.491 0.136 RESID 9 (K): N 127.151 127.151 129.575 -2.424 RESID 9 (K): HA 3.576 3.576 4.084 -0.508 RESID 9 (K): CA 54.539 54.539 58.489 -3.950 RESID 9 (K): CB 28.436 28.436 32.261 -3.825 RESID 9 (K): H 8.919 8.919 9.033 -0.114 RESID 10 (S): N 116.360 116.360 114.853 1.507 RESID 10 (S): HA 4.695 4.695 4.300 0.395 RESID 10 (S): CB 56.449 56.449 63.281 -6.832 RESID 10 (S): H 9.376 9.376 7.761 1.615 RESID 11 (K): N 116.973 116.973 118.798 -1.825 RESID 11 (K): HA 4.182 4.182 4.492 -0.310 RESID 11 (K): CA 50.660 50.660 55.392 -4.731 RESID 11 (K): CB 27.948 27.948 33.536 -5.588 RESID 11 (K): H 7.088 7.088 7.637 -0.549 RESID 12 (N): N 120.352 120.352 116.696 3.656 RESID 12 (N): HA 4.595 4.595 4.414 0.181 RESID 12 (N): CA 48.251 48.251 54.654 -6.403 RESID 12 (N): CB 31.875 31.875 37.431 -5.556 RESID 12 (N): H 7.592 7.592 8.393 -0.801 RESID 13 (E): N 114.681 114.681 113.890 0.791 RESID 13 (E): HA 4.886 4.886 5.157 -0.271 RESID 13 (E): CA 49.524 49.524 54.220 -4.696 RESID 13 (E): CB 29.867 29.867 34.051 -4.184 RESID 13 (E): H 7.234 7.234 7.640 -0.406 RESID 14 (C): N 123.347 123.347 118.726 4.621 RESID 14 (C): HA 4.647 4.647 5.215 -0.568 RESID 14 (C): CA 48.477 48.477 57.273 -8.796 RESID 14 (C): CB 36.836 36.836 30.928 5.908 RESID 14 (C): H 9.649 9.649 8.514 1.135 RESID 15 (K): N 130.816 130.816 122.206 8.610 RESID 15 (K): HA 4.948 4.948 5.703 -0.755 RESID 15 (K): CA 49.058 49.058 54.839 -5.781 RESID 15 (K): CB 29.013 29.013 35.898 -6.885 RESID 15 (K): H 8.650 8.650 8.288 0.362 RESID 16 (Y): N 126.576 126.576 119.796 6.780 RESID 16 (Y): HA 4.934 4.934 5.010 -0.076 RESID 16 (Y): CA 49.496 49.496 56.067 -6.571 RESID 16 (Y): CB 35.901 35.901 41.699 -5.798 RESID 16 (Y): H 8.995 8.995 7.940 1.055 RESID 17 (K): N 120.916 120.916 122.301 -1.385 RESID 17 (K): HA 4.403 4.403 4.243 0.160 RESID 17 (K): CA 49.190 49.190 55.505 -6.315 RESID 17 (K): CB 27.483 27.483 33.065 -5.582 RESID 17 (K): H 8.399 8.399 8.898 -0.499 RESID 18 (N): N 122.206 122.206 123.244 -1.038 RESID 18 (N): HA 4.019 4.019 4.823 -0.804 RESID 18 (N): CA 45.661 45.661 51.790 -6.129 RESID 18 (N): CB 32.624 32.624 39.527 -6.903 RESID 18 (N): H 7.735 7.735 8.241 -0.506 RESID 19 (S): N 113.607 113.607 116.046 -2.439 RESID 19 (S): HA 4.695 4.695 4.224 0.471 RESID 19 (S): CB 57.917 57.917 63.004 -5.087 RESID 19 (S): H 8.196 8.196 8.652 -0.456 RESID 20 (A): N 123.347 123.347 120.877 2.470 RESID 20 (A): HA 4.463 4.463 4.195 0.268 RESID 20 (A): CA 46.211 46.211 52.913 -6.702 RESID 20 (A): CB 13.533 13.533 18.637 -5.104 RESID 20 (A): H 7.409 7.409 7.962 -0.553 RESID 21 (G): N 107.557 107.557 105.356 2.201 RESID 21 (G): CA 40.148 40.148 45.088 -4.940 RESID 21 (G): H 8.162 8.162 7.643 0.519 RESID 22 (K): N 120.341 120.341 122.851 -2.510 RESID 22 (K): HA 4.327 4.327 4.302 0.025 RESID 22 (K): CA 49.030 49.030 55.684 -6.654 RESID 22 (K): CB 27.478 27.478 32.574 -5.096 RESID 22 (K): H 7.621 7.621 7.824 -0.203 RESID 23 (D): N 126.799 126.799 124.965 1.834 RESID 23 (D): HA 4.319 4.319 4.397 -0.078 RESID 23 (D): CA 50.387 50.387 55.554 -5.167 RESID 23 (D): CB 35.424 35.424 41.206 -5.782 RESID 23 (D): H 8.636 8.636 8.563 0.073 RESID 24 (T): N 122.688 122.688 118.044 4.644 RESID 24 (T): HA 4.045 4.045 4.639 -0.594 RESID 24 (T): CA 56.539 56.539 60.507 -3.968 RESID 24 (T): CB 65.315 65.315 70.089 -4.774 RESID 24 (T): H 8.791 8.791 7.873 0.918 RESID 25 (F): N 122.187 122.187 127.269 -5.082 RESID 25 (F): CA 50.994 50.994 55.048 -4.054 RESID 25 (F): CB 36.591 36.591 40.664 -4.074 RESID 25 (F): H 8.316 8.316 8.114 0.202 RESID 26 (I): N 123.106 123.106 125.306 -2.200 RESID 26 (I): HA 4.626 4.626 4.503 0.123 RESID 26 (I): CA 54.386 54.386 60.202 -5.816 RESID 26 (I): CB 36.856 36.856 42.037 -5.181 RESID 26 (I): H 9.104 9.104 8.404 0.700 RESID 27 (K): N 127.012 127.012 126.416 0.596 RESID 27 (K): HA 4.217 4.217 4.750 -0.533 RESID 27 (K): CA 52.551 52.551 55.472 -2.921 RESID 27 (K): CB 26.943 26.943 33.081 -6.138 RESID 27 (K): H 8.317 8.317 8.292 0.025 RESID 28 (C): N 119.357 119.357 122.973 -3.616 RESID 28 (C): HA 4.563 4.563 4.949 -0.386 RESID 28 (C): CA 51.307 51.307 56.956 -5.649 RESID 28 (C): CB 35.834 35.834 27.858 7.976 RESID 28 (C): H 8.402 8.402 8.801 -0.399 RESID 30 (K): N 116.694 116.694 116.793 -0.099 RESID 30 (K): HA 3.975 3.975 4.445 -0.470 RESID 30 (K): CA 50.889 50.889 55.618 -4.729 RESID 30 (K): CB 27.481 27.481 32.764 -5.284 RESID 30 (K): H 8.007 8.007 8.416 -0.409 RESID 31 (F): N 117.093 117.093 119.601 -2.508 RESID 31 (F): HA 4.502 4.502 4.575 -0.073 RESID 31 (F): CA 51.435 51.435 57.008 -5.574 RESID 31 (F): CB 34.981 34.981 40.696 -5.715 RESID 31 (F): H 6.453 6.453 7.709 -1.256 RESID 32 (D): N 121.556 121.556 121.232 0.324 RESID 32 (D): HA 4.159 4.159 4.358 -0.199 RESID 32 (D): CB 35.281 35.281 40.954 -5.673 RESID 32 (D): H 8.788 8.788 7.803 0.985 RESID 33 (N): N 113.280 113.280 116.660 -3.380 RESID 33 (N): HA 4.567 4.567 4.239 0.328 RESID 33 (N): CA 48.747 48.747 54.797 -6.050 RESID 33 (N): CB 32.172 32.172 38.138 -5.966 RESID 33 (N): H 8.446 8.446 8.759 -0.313 RESID 34 (K): N 117.362 117.362 116.616 0.746 RESID 34 (K): HA 4.846 4.846 4.420 0.426 RESID 34 (K): CA 49.909 49.909 55.710 -5.801 RESID 34 (K): CB 30.146 30.146 33.903 -3.757 RESID 34 (K): H 7.652 7.652 7.565 0.087 RESID 35 (K): N 116.833 116.833 118.313 -1.480 RESID 35 (K): HA 4.512 4.512 4.430 0.082 RESID 35 (K): CA 49.738 49.738 55.646 -5.908 RESID 35 (K): CB 28.136 28.136 33.839 -5.703 RESID 35 (K): H 6.918 6.918 7.633 -0.715 RESID 36 (C): N 117.631 117.631 122.325 -4.694 RESID 36 (C): HA 4.705 4.705 4.850 -0.145 RESID 36 (C): CB 36.081 36.081 28.627 7.454 RESID 36 (C): H 8.542 8.542 8.678 -0.136 RESID 37 (T): N 122.048 122.048 119.557 2.491 RESID 37 (T): HA 4.217 4.217 4.612 -0.395 RESID 37 (T): CA 57.923 57.923 59.650 -1.726 RESID 37 (T): H 10.132 10.132 8.217 1.915 RESID 38 (K): N 122.048 122.048 121.368 0.680 RESID 38 (K): HA 4.156 4.156 4.087 0.069 RESID 38 (K): CA 51.249 51.249 57.542 -6.293 RESID 38 (K): CB 29.872 29.872 33.485 -3.613 RESID 38 (K): H 7.254 7.254 8.357 -1.103 RESID 39 (D): N 124.813 124.813 121.928 2.885 RESID 39 (D): HA 4.586 4.586 4.433 0.153 RESID 39 (D): CA 50.018 50.018 57.718 -7.700 RESID 39 (D): CB 34.753 34.753 40.637 -5.884 RESID 39 (D): H 8.785 8.785 8.719 0.066 RESID 40 (N): N 114.848 114.848 116.583 -1.735 RESID 40 (N): HA 4.270 4.270 4.607 -0.337 RESID 40 (N): CA 50.370 50.370 53.638 -3.268 RESID 40 (N): CB 31.527 31.527 38.321 -6.794 RESID 40 (N): H 9.453 9.453 8.314 1.139 RESID 41 (N): N 120.276 120.276 118.657 1.619 RESID 41 (N): HA 4.697 4.697 4.514 0.183 RESID 41 (N): CB 33.701 33.701 39.065 -5.364 RESID 41 (N): H 7.732 7.732 7.427 0.305 RESID 42 (K): N 119.784 119.784 115.145 4.639 RESID 42 (K): HA 4.387 4.387 4.442 -0.055 RESID 42 (K): CA 51.924 51.924 55.631 -3.707 RESID 42 (K): CB 27.959 27.959 33.387 -5.428 RESID 42 (K): H 8.513 8.513 8.254 0.259 RESID 43 (C): N 114.096 114.096 120.322 -6.226 RESID 43 (C): HA 5.368 5.368 4.484 0.884 RESID 43 (C): CA 48.413 48.413 59.613 -11.200 RESID 43 (C): CB 44.569 44.569 27.483 17.085 RESID 43 (C): H 7.547 7.547 8.206 -0.659 RESID 44 (T): N 113.240 113.240 121.377 -8.137 RESID 44 (T): HA 5.245 5.245 4.518 0.727 RESID 44 (T): CA 54.725 54.725 61.038 -6.314 RESID 44 (T): CB 66.847 66.847 71.981 -5.134 RESID 44 (T): H 9.020 9.020 8.091 0.929 RESID 45 (V): N 121.946 121.946 121.303 0.643 RESID 45 (V): HA 4.508 4.508 4.129 0.379 RESID 45 (V): CA 55.407 55.407 60.940 -5.533 RESID 45 (V): CB 30.598 30.598 32.898 -2.300 RESID 45 (V): H 8.583 8.583 8.129 0.454 RESID 46 (D): N 126.557 126.557 128.480 -1.923 RESID 46 (D): HA 5.266 5.266 4.949 0.317 RESID 46 (D): CA 46.780 46.780 53.326 -6.546 RESID 46 (D): CB 37.444 37.444 44.724 -7.280 RESID 46 (D): H 8.574 8.574 8.191 0.383 RESID 47 (T): N 114.542 114.542 110.658 3.884 RESID 47 (T): HA 4.168 4.168 4.461 -0.293 RESID 47 (T): CA 58.063 58.063 61.553 -3.490 RESID 47 (T): CB 63.665 63.665 69.748 -6.083 RESID 47 (T): H 9.049 9.049 8.184 0.865 RESID 48 (Y): N 123.857 123.857 122.863 0.994 RESID 48 (Y): HA 4.396 4.396 4.450 -0.054 RESID 48 (Y): CA 54.940 54.940 60.254 -5.314 RESID 48 (Y): CB 33.115 33.115 38.507 -5.392 RESID 48 (Y): H 8.829 8.829 7.989 0.840 RESID 49 (N): N 113.728 113.728 116.245 -2.517 RESID 49 (N): HA 4.495 4.495 4.722 -0.227 RESID 49 (N): CA 46.595 46.595 53.038 -6.443 RESID 49 (N): CB 33.140 33.140 38.549 -5.409 RESID 49 (N): H 7.480 7.480 8.373 -0.893 RESID 50 (N): N 117.093 117.093 115.513 1.580 RESID 50 (N): HA 4.216 4.216 4.392 -0.176 RESID 50 (N): CA 49.045 49.045 53.805 -4.760 RESID 50 (N): CB 31.642 31.642 37.507 -5.865 RESID 50 (N): H 7.916 7.916 7.964 -0.048 RESID 51 (A): N 121.083 121.083 120.739 0.344 RESID 51 (A): HA 4.408 4.408 4.414 -0.006 RESID 51 (A): CA 47.083 47.083 52.131 -5.048 RESID 51 (A): CB 14.993 14.993 19.916 -4.923 RESID 51 (A): H 7.796 7.796 7.571 0.225 RESID 52 (V): N 125.472 125.472 121.086 4.386 RESID 52 (V): HA 4.917 4.917 4.118 0.799 RESID 52 (V): CA 55.289 55.289 61.872 -6.583 RESID 52 (V): CB 29.747 29.747 32.570 -2.823 RESID 52 (V): H 8.247 8.247 7.943 0.304 RESID 53 (D): N 125.852 125.852 121.739 4.113 RESID 53 (D): HA 4.934 4.934 4.723 0.211 RESID 53 (D): CA 47.703 47.703 53.258 -5.555 RESID 53 (D): CB 38.218 38.218 38.955 -0.737 RESID 53 (D): H 8.613 8.613 8.314 0.299 RESID 54 (C): N 122.530 122.530 121.698 0.832 RESID 54 (C): HA 4.726 4.726 4.647 0.079 RESID 54 (C): CA 50.854 50.854 59.055 -8.201 RESID 54 (C): CB 39.154 39.154 28.878 10.276 RESID 54 (C): H 8.621 8.621 8.168 0.453 N HA C CA CB H RESID 3 (Y): 2.874 0.040 ----- -6.097 -5.050 0.749 RESID 4 (T): -2.034 0.556 ----- -6.553 -3.947 0.755 RESID 5 (G): 3.226 ----- ----- -4.890 ----- 1.149 RESID 6 (K): 4.033 0.278 ----- -5.433 -3.323 0.466 RESID 7 (C): -0.068 0.944 ----- -9.033 10.124 1.019 RESID 8 (T): -6.435 0.106 ----- -5.774 -4.633 0.136 RESID 9 (K): -2.424 -0.508 ----- -3.950 -3.825 -0.114 RESID 10 (S): 1.507 0.395 ----- ----- -6.832 1.615 RESID 11 (K): -1.825 -0.310 ----- -4.731 -5.588 -0.549 RESID 12 (N): 3.656 0.181 ----- -6.403 -5.556 -0.801 RESID 13 (E): 0.791 -0.271 ----- -4.696 -4.184 -0.406 RESID 14 (C): 4.621 -0.568 ----- -8.796 5.908 1.135 RESID 15 (K): 8.610 -0.755 ----- -5.781 -6.885 0.362 RESID 16 (Y): 6.780 -0.076 ----- -6.571 -5.798 1.055 RESID 17 (K): -1.385 0.160 ----- -6.315 -5.582 -0.499 RESID 18 (N): -1.038 -0.804 ----- -6.129 -6.903 -0.506 RESID 19 (S): -2.439 0.471 ----- ----- -5.087 -0.456 RESID 20 (A): 2.470 0.268 ----- -6.702 -5.104 -0.553 RESID 21 (G): 2.201 ----- ----- -4.940 ----- 0.519 RESID 22 (K): -2.510 0.025 ----- -6.654 -5.096 -0.203 RESID 23 (D): 1.834 -0.078 ----- -5.167 -5.782 0.073 RESID 24 (T): 4.644 -0.594 ----- -3.968 -4.774 0.918 RESID 25 (F): -5.082 ----- ----- -4.054 -4.074 0.202 RESID 26 (I): -2.200 0.123 ----- -5.816 -5.181 0.700 RESID 27 (K): 0.596 -0.533 ----- -2.921 -6.138 0.025 RESID 28 (C): -3.616 -0.386 ----- -5.649 7.976 -0.399 RESID 30 (K): -0.099 -0.470 ----- -4.729 -5.284 -0.409 RESID 31 (F): -2.508 -0.073 ----- -5.574 -5.715 -1.256 RESID 32 (D): 0.324 -0.199 ----- ----- -5.673 0.985 RESID 33 (N): -3.380 0.328 ----- -6.050 -5.966 -0.313 RESID 34 (K): 0.746 0.426 ----- -5.801 -3.757 0.087 RESID 35 (K): -1.480 0.082 ----- -5.908 -5.703 -0.715 RESID 36 (C): -4.694 -0.145 ----- ----- 7.454 -0.136 RESID 37 (T): 2.491 -0.395 ----- -1.726 ----- 1.915 RESID 38 (K): 0.680 0.069 ----- -6.293 -3.613 -1.103 RESID 39 (D): 2.885 0.153 ----- -7.700 -5.884 0.066 RESID 40 (N): -1.735 -0.337 ----- -3.268 -6.794 1.139 RESID 41 (N): 1.619 0.183 ----- ----- -5.364 0.305 RESID 42 (K): 4.639 -0.055 ----- -3.707 -5.428 0.259 RESID 43 (C): -6.226 0.884 ----- -11.200 17.085 -0.659 RESID 44 (T): -8.137 0.727 ----- -6.314 -5.134 0.929 RESID 45 (V): 0.643 0.379 ----- -5.533 -2.300 0.454 RESID 46 (D): -1.923 0.317 ----- -6.546 -7.280 0.383 RESID 47 (T): 3.884 -0.293 ----- -3.490 -6.083 0.865 RESID 48 (Y): 0.994 -0.054 ----- -5.314 -5.392 0.840 RESID 49 (N): -2.517 -0.227 ----- -6.443 -5.409 -0.893 RESID 50 (N): 1.580 -0.176 ----- -4.760 -5.865 -0.048 RESID 51 (A): 0.344 -0.006 ----- -5.048 -4.923 0.225 RESID 52 (V): 4.386 0.799 ----- -6.583 -2.823 0.304 RESID 53 (D): 4.113 0.211 ----- -5.555 -0.737 0.299 RESID 54 (C): 0.832 0.079 ----- -8.201 10.276 0.453 DATA CS_STAT_INFO N RMS: 3.395 ppm Count: 52 Average Difference: -0.255 +/- 3.418 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 53 Average Difference: -0.006 +/- 0.413 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: 5.940 ppm Count: 46 Average Difference: 5.712 +/- 1.645 ppm DATA CS_STAT_INFO CB RMS: 6.154 ppm Count: 48 Average Difference: 3.243 +/- 5.286 ppm DATA CS_STAT_INFO HN RMS: 0.723 ppm Count: 52 Average Difference: -0.189 +/- 0.704 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.884 119.884 121.165 -1.281 RESID 2 (K): HA 4.693 4.693 3.985 0.708 RESID 2 (K): H 8.204 8.204 8.723 -0.518 RESID 3 (Y): N 122.994 122.994 118.545 4.449 RESID 3 (Y): HA 4.840 4.840 4.634 0.206 RESID 3 (Y): CA 51.114 51.114 56.656 -5.542 RESID 3 (Y): CB 36.993 36.993 41.849 -4.856 RESID 3 (Y): H 8.958 8.958 8.178 0.780 RESID 4 (T): N 116.889 116.889 119.277 -2.388 RESID 4 (T): HA 5.047 5.047 4.469 0.578 RESID 4 (T): CA 56.171 56.171 63.163 -6.992 RESID 4 (T): CB 65.090 65.090 69.068 -3.978 RESID 4 (T): H 8.859 8.859 8.649 0.210 RESID 5 (G): N 115.377 115.377 111.596 3.781 RESID 5 (G): CA 39.452 39.452 44.146 -4.694 RESID 5 (G): H 9.107 9.107 7.929 1.178 RESID 6 (K): N 121.194 121.194 117.170 4.024 RESID 6 (K): HA 5.393 5.393 5.110 0.283 RESID 6 (K): CA 48.953 48.953 54.509 -5.556 RESID 6 (K): CB 32.341 32.341 35.608 -3.267 RESID 6 (K): H 8.391 8.391 7.869 0.522 RESID 7 (C): N 122.568 122.568 122.666 -0.098 RESID 7 (C): HA 6.350 6.350 5.456 0.894 RESID 7 (C): CA 47.748 47.748 56.694 -8.947 RESID 7 (C): CB 39.963 39.963 30.061 9.902 RESID 7 (C): H 9.802 9.802 8.773 1.029 RESID 8 (T): N 112.882 112.882 119.309 -6.427 RESID 8 (T): HA 4.715 4.715 4.675 0.040 RESID 8 (T): CA 54.652 54.652 60.179 -5.527 RESID 8 (T): CB 65.734 65.734 70.503 -4.769 RESID 8 (T): H 8.627 8.627 8.517 0.110 RESID 9 (K): N 127.151 127.151 128.734 -1.583 RESID 9 (K): HA 3.576 3.576 4.190 -0.614 RESID 9 (K): CA 54.539 54.539 58.328 -3.789 RESID 9 (K): CB 28.436 28.436 31.436 -3.000 RESID 9 (K): H 8.919 8.919 8.942 -0.023 RESID 10 (S): N 116.360 116.360 116.097 0.263 RESID 10 (S): HA 4.695 4.695 4.303 0.392 RESID 10 (S): CB 56.449 56.449 63.431 -6.982 RESID 10 (S): H 9.376 9.376 7.893 1.483 RESID 11 (K): N 116.973 116.973 118.756 -1.783 RESID 11 (K): HA 4.182 4.182 4.460 -0.278 RESID 11 (K): CA 50.660 50.660 55.851 -5.191 RESID 11 (K): CB 27.948 27.948 33.455 -5.507 RESID 11 (K): H 7.088 7.088 7.522 -0.434 RESID 12 (N): N 120.352 120.352 117.827 2.525 RESID 12 (N): HA 4.595 4.595 4.469 0.126 RESID 12 (N): CA 48.251 48.251 54.458 -6.207 RESID 12 (N): CB 31.875 31.875 37.503 -5.628 RESID 12 (N): H 7.592 7.592 8.438 -0.846 RESID 13 (E): N 114.681 114.681 114.814 -0.133 RESID 13 (E): HA 4.886 4.886 5.194 -0.308 RESID 13 (E): CA 49.524 49.524 54.625 -5.101 RESID 13 (E): CB 29.867 29.867 35.027 -5.160 RESID 13 (E): H 7.234 7.234 7.618 -0.384 RESID 14 (C): N 123.347 123.347 119.356 3.991 RESID 14 (C): HA 4.647 4.647 5.214 -0.567 RESID 14 (C): CA 48.477 48.477 57.300 -8.823 RESID 14 (C): CB 36.836 36.836 30.676 6.160 RESID 14 (C): H 9.649 9.649 8.900 0.749 RESID 15 (K): N 130.816 130.816 126.374 4.442 RESID 15 (K): HA 4.948 4.948 5.683 -0.735 RESID 15 (K): CA 49.058 49.058 54.371 -5.313 RESID 15 (K): CB 29.013 29.013 35.678 -6.665 RESID 15 (K): H 8.650 8.650 8.857 -0.207 RESID 16 (Y): N 126.576 126.576 121.485 5.091 RESID 16 (Y): HA 4.934 4.934 4.863 0.071 RESID 16 (Y): CA 49.496 49.496 56.243 -6.747 RESID 16 (Y): CB 35.901 35.901 40.633 -4.732 RESID 16 (Y): H 8.995 8.995 8.027 0.968 RESID 17 (K): N 120.916 120.916 122.867 -1.951 RESID 17 (K): HA 4.403 4.403 4.161 0.242 RESID 17 (K): CA 49.190 49.190 55.433 -6.243 RESID 17 (K): CB 27.483 27.483 32.428 -4.945 RESID 17 (K): H 8.399 8.399 8.791 -0.392 RESID 18 (N): N 122.206 122.206 122.815 -0.609 RESID 18 (N): HA 4.019 4.019 4.630 -0.611 RESID 18 (N): CA 45.661 45.661 51.780 -6.119 RESID 18 (N): CB 32.624 32.624 39.529 -6.905 RESID 18 (N): H 7.735 7.735 8.051 -0.316 RESID 19 (S): N 113.607 113.607 115.218 -1.611 RESID 19 (S): HA 4.695 4.695 4.058 0.637 RESID 19 (S): CB 57.917 57.917 63.075 -5.158 RESID 19 (S): H 8.196 8.196 8.685 -0.489 RESID 20 (A): N 123.347 123.347 120.932 2.415 RESID 20 (A): HA 4.463 4.463 4.116 0.347 RESID 20 (A): CA 46.211 46.211 53.127 -6.916 RESID 20 (A): CB 13.533 13.533 18.515 -4.981 RESID 20 (A): H 7.409 7.409 7.793 -0.384 RESID 21 (G): N 107.557 107.557 105.051 2.506 RESID 21 (G): CA 40.148 40.148 45.040 -4.892 RESID 21 (G): H 8.162 8.162 7.906 0.256 RESID 22 (K): N 120.341 120.341 122.324 -1.983 RESID 22 (K): HA 4.327 4.327 4.400 -0.073 RESID 22 (K): CA 49.030 49.030 55.339 -6.309 RESID 22 (K): CB 27.478 27.478 33.120 -5.642 RESID 22 (K): H 7.621 7.621 7.699 -0.078 RESID 23 (D): N 126.799 126.799 122.848 3.951 RESID 23 (D): HA 4.319 4.319 4.359 -0.040 RESID 23 (D): CA 50.387 50.387 54.434 -4.047 RESID 23 (D): CB 35.424 35.424 41.302 -5.878 RESID 23 (D): H 8.636 8.636 8.441 0.195 RESID 24 (T): N 122.688 122.688 117.192 5.496 RESID 24 (T): HA 4.045 4.045 4.373 -0.328 RESID 24 (T): CA 56.539 56.539 60.692 -4.153 RESID 24 (T): CB 65.315 65.315 70.379 -5.064 RESID 24 (T): H 8.791 8.791 8.095 0.696 RESID 25 (F): N 122.187 122.187 124.372 -2.185 RESID 25 (F): CA 50.994 50.994 54.907 -3.913 RESID 25 (F): CB 36.591 36.591 41.441 -4.850 RESID 25 (F): H 8.316 8.316 7.565 0.751 RESID 26 (I): N 123.106 123.106 124.260 -1.154 RESID 26 (I): HA 4.626 4.626 4.639 -0.013 RESID 26 (I): CA 54.386 54.386 59.769 -5.383 RESID 26 (I): CB 36.856 36.856 41.842 -4.986 RESID 26 (I): H 9.104 9.104 9.160 -0.056 RESID 27 (K): N 127.012 127.012 127.119 -0.107 RESID 27 (K): HA 4.217 4.217 4.883 -0.666 RESID 27 (K): CA 52.551 52.551 55.412 -2.861 RESID 27 (K): CB 26.943 26.943 32.784 -5.841 RESID 27 (K): H 8.317 8.317 8.349 -0.032 RESID 28 (C): N 119.357 119.357 123.820 -4.463 RESID 28 (C): HA 4.563 4.563 4.959 -0.396 RESID 28 (C): CA 51.307 51.307 56.802 -5.495 RESID 28 (C): CB 35.834 35.834 28.200 7.634 RESID 28 (C): H 8.402 8.402 8.505 -0.103 RESID 30 (K): N 116.694 116.694 116.689 0.005 RESID 30 (K): HA 3.975 3.975 4.474 -0.499 RESID 30 (K): CA 50.889 50.889 55.553 -4.664 RESID 30 (K): CB 27.481 27.481 32.654 -5.173 RESID 30 (K): H 8.007 8.007 8.435 -0.428 RESID 31 (F): N 117.093 117.093 119.623 -2.530 RESID 31 (F): HA 4.502 4.502 4.569 -0.067 RESID 31 (F): CA 51.435 51.435 57.209 -5.774 RESID 31 (F): CB 34.981 34.981 41.057 -6.076 RESID 31 (F): H 6.453 6.453 7.746 -1.293 RESID 32 (D): N 121.556 121.556 120.822 0.734 RESID 32 (D): HA 4.159 4.159 4.345 -0.186 RESID 32 (D): CB 35.281 35.281 40.999 -5.718 RESID 32 (D): H 8.788 8.788 7.689 1.099 RESID 33 (N): N 113.280 113.280 117.114 -3.834 RESID 33 (N): HA 4.567 4.567 4.254 0.313 RESID 33 (N): CA 48.747 48.747 54.731 -5.984 RESID 33 (N): CB 32.172 32.172 38.173 -6.001 RESID 33 (N): H 8.446 8.446 8.784 -0.338 RESID 34 (K): N 117.362 117.362 116.558 0.804 RESID 34 (K): HA 4.846 4.846 4.420 0.426 RESID 34 (K): CA 49.909 49.909 55.644 -5.735 RESID 34 (K): CB 30.146 30.146 33.835 -3.689 RESID 34 (K): H 7.652 7.652 7.532 0.120 RESID 35 (K): N 116.833 116.833 118.133 -1.300 RESID 35 (K): HA 4.512 4.512 4.444 0.068 RESID 35 (K): CA 49.738 49.738 55.414 -5.676 RESID 35 (K): CB 28.136 28.136 33.978 -5.842 RESID 35 (K): H 6.918 6.918 7.682 -0.764 RESID 36 (C): N 117.631 117.631 121.200 -3.569 RESID 36 (C): HA 4.705 4.705 4.789 -0.084 RESID 36 (C): CB 36.081 36.081 28.530 7.551 RESID 36 (C): H 8.542 8.542 8.678 -0.136 RESID 37 (T): N 122.048 122.048 120.360 1.688 RESID 37 (T): HA 4.217 4.217 4.649 -0.432 RESID 37 (T): CA 57.923 57.923 60.177 -2.254 RESID 37 (T): H 10.132 10.132 8.108 2.024 RESID 38 (K): N 122.048 122.048 121.190 0.858 RESID 38 (K): HA 4.156 4.156 4.065 0.091 RESID 38 (K): CA 51.249 51.249 57.277 -6.028 RESID 38 (K): CB 29.872 29.872 33.510 -3.638 RESID 38 (K): H 7.254 7.254 8.314 -1.060 RESID 39 (D): N 124.813 124.813 120.954 3.859 RESID 39 (D): HA 4.586 4.586 4.449 0.137 RESID 39 (D): CA 50.018 50.018 57.686 -7.668 RESID 39 (D): CB 34.753 34.753 40.754 -6.001 RESID 39 (D): H 8.785 8.785 8.719 0.066 RESID 40 (N): N 114.848 114.848 116.644 -1.796 RESID 40 (N): HA 4.270 4.270 4.627 -0.357 RESID 40 (N): CA 50.370 50.370 53.718 -3.348 RESID 40 (N): CB 31.527 31.527 38.409 -6.882 RESID 40 (N): H 9.453 9.453 8.153 1.300 RESID 41 (N): N 120.276 120.276 119.177 1.099 RESID 41 (N): HA 4.697 4.697 4.502 0.195 RESID 41 (N): CB 33.701 33.701 39.017 -5.316 RESID 41 (N): H 7.732 7.732 8.012 -0.280 RESID 42 (K): N 119.784 119.784 115.188 4.596 RESID 42 (K): HA 4.387 4.387 4.428 -0.041 RESID 42 (K): CA 51.924 51.924 55.634 -3.710 RESID 42 (K): CB 27.959 27.959 33.429 -5.470 RESID 42 (K): H 8.513 8.513 8.253 0.260 RESID 43 (C): N 114.096 114.096 120.139 -6.043 RESID 43 (C): HA 5.368 5.368 4.459 0.909 RESID 43 (C): CA 48.413 48.413 59.439 -11.026 RESID 43 (C): CB 44.569 44.569 27.578 16.991 RESID 43 (C): H 7.547 7.547 8.176 -0.629 RESID 44 (T): N 113.240 113.240 121.436 -8.196 RESID 44 (T): HA 5.245 5.245 4.492 0.753 RESID 44 (T): CA 54.725 54.725 60.843 -6.118 RESID 44 (T): CB 66.847 66.847 71.580 -4.733 RESID 44 (T): H 9.020 9.020 8.106 0.914 RESID 45 (V): N 121.946 121.946 121.811 0.135 RESID 45 (V): HA 4.508 4.508 4.460 0.048 RESID 45 (V): CA 55.407 55.407 60.187 -4.780 RESID 45 (V): CB 30.598 30.598 31.988 -1.390 RESID 45 (V): H 8.583 8.583 8.069 0.514 RESID 46 (D): N 126.557 126.557 129.548 -2.991 RESID 46 (D): HA 5.266 5.266 4.890 0.376 RESID 46 (D): CA 46.780 46.780 53.803 -7.023 RESID 46 (D): CB 37.444 37.444 44.346 -6.902 RESID 46 (D): H 8.574 8.574 8.251 0.323 RESID 47 (T): N 114.542 114.542 113.443 1.099 RESID 47 (T): HA 4.168 4.168 4.429 -0.261 RESID 47 (T): CA 58.063 58.063 61.119 -3.056 RESID 47 (T): CB 63.665 63.665 69.370 -5.705 RESID 47 (T): H 9.049 9.049 8.125 0.924 RESID 48 (Y): N 123.857 123.857 121.023 2.834 RESID 48 (Y): HA 4.396 4.396 4.436 -0.040 RESID 48 (Y): CA 54.940 54.940 59.695 -4.755 RESID 48 (Y): CB 33.115 33.115 38.739 -5.625 RESID 48 (Y): H 8.829 8.829 7.880 0.949 RESID 49 (N): N 113.728 113.728 116.314 -2.586 RESID 49 (N): HA 4.495 4.495 4.686 -0.191 RESID 49 (N): CA 46.595 46.595 52.992 -6.397 RESID 49 (N): CB 33.140 33.140 38.351 -5.211 RESID 49 (N): H 7.480 7.480 8.262 -0.782 RESID 50 (N): N 117.093 117.093 115.046 2.047 RESID 50 (N): HA 4.216 4.216 4.390 -0.174 RESID 50 (N): CA 49.045 49.045 53.921 -4.876 RESID 50 (N): CB 31.642 31.642 37.401 -5.759 RESID 50 (N): H 7.916 7.916 7.985 -0.069 RESID 51 (A): N 121.083 121.083 120.286 0.797 RESID 51 (A): HA 4.408 4.408 4.412 -0.004 RESID 51 (A): CA 47.083 47.083 52.020 -4.937 RESID 51 (A): CB 14.993 14.993 20.080 -5.087 RESID 51 (A): H 7.796 7.796 7.576 0.220 RESID 52 (V): N 125.472 125.472 121.247 4.225 RESID 52 (V): HA 4.917 4.917 4.115 0.802 RESID 52 (V): CA 55.289 55.289 61.859 -6.570 RESID 52 (V): CB 29.747 29.747 32.509 -2.762 RESID 52 (V): H 8.247 8.247 7.887 0.360 RESID 53 (D): N 125.852 125.852 123.619 2.233 RESID 53 (D): HA 4.934 4.934 4.818 0.116 RESID 53 (D): CA 47.703 47.703 53.606 -5.903 RESID 53 (D): CB 38.218 38.218 39.113 -0.895 RESID 53 (D): H 8.613 8.613 8.355 0.258 RESID 54 (C): N 122.530 122.530 120.645 1.885 RESID 54 (C): HA 4.726 4.726 4.620 0.106 RESID 54 (C): CA 50.854 50.854 58.521 -7.667 RESID 54 (C): CB 39.154 39.154 29.168 9.986 RESID 54 (C): H 8.621 8.621 8.119 0.502 N HA C CA CB H RESID 3 (Y): 4.449 0.206 ----- -5.542 -4.856 0.780 RESID 4 (T): -2.388 0.578 ----- -6.992 -3.978 0.210 RESID 5 (G): 3.781 ----- ----- -4.694 ----- 1.178 RESID 6 (K): 4.024 0.283 ----- -5.556 -3.267 0.522 RESID 7 (C): -0.098 0.894 ----- -8.947 9.902 1.029 RESID 8 (T): -6.427 0.040 ----- -5.527 -4.769 0.110 RESID 9 (K): -1.583 -0.614 ----- -3.789 -3.000 -0.023 RESID 10 (S): 0.263 0.392 ----- ----- -6.982 1.483 RESID 11 (K): -1.783 -0.278 ----- -5.191 -5.507 -0.434 RESID 12 (N): 2.525 0.126 ----- -6.207 -5.628 -0.846 RESID 13 (E): -0.133 -0.308 ----- -5.101 -5.160 -0.384 RESID 14 (C): 3.991 -0.567 ----- -8.823 6.160 0.749 RESID 15 (K): 4.442 -0.735 ----- -5.313 -6.665 -0.207 RESID 16 (Y): 5.091 0.071 ----- -6.747 -4.732 0.968 RESID 17 (K): -1.951 0.242 ----- -6.243 -4.945 -0.392 RESID 18 (N): -0.609 -0.611 ----- -6.119 -6.905 -0.316 RESID 19 (S): -1.611 0.637 ----- ----- -5.158 -0.489 RESID 20 (A): 2.415 0.347 ----- -6.916 -4.981 -0.384 RESID 21 (G): 2.506 ----- ----- -4.892 ----- 0.256 RESID 22 (K): -1.983 -0.073 ----- -6.309 -5.642 -0.078 RESID 23 (D): 3.951 -0.040 ----- -4.047 -5.878 0.195 RESID 24 (T): 5.496 -0.328 ----- -4.153 -5.064 0.696 RESID 25 (F): -2.185 ----- ----- -3.913 -4.850 0.751 RESID 26 (I): -1.154 -0.013 ----- -5.383 -4.986 -0.056 RESID 27 (K): -0.107 -0.666 ----- -2.861 -5.841 -0.032 RESID 28 (C): -4.463 -0.396 ----- -5.495 7.634 -0.103 RESID 30 (K): 0.005 -0.499 ----- -4.664 -5.173 -0.428 RESID 31 (F): -2.530 -0.067 ----- -5.774 -6.076 -1.293 RESID 32 (D): 0.734 -0.186 ----- ----- -5.718 1.099 RESID 33 (N): -3.834 0.313 ----- -5.984 -6.001 -0.338 RESID 34 (K): 0.804 0.426 ----- -5.735 -3.689 0.120 RESID 35 (K): -1.300 0.068 ----- -5.676 -5.842 -0.764 RESID 36 (C): -3.569 -0.084 ----- ----- 7.551 -0.136 RESID 37 (T): 1.688 -0.432 ----- -2.254 ----- 2.024 RESID 38 (K): 0.858 0.091 ----- -6.028 -3.638 -1.060 RESID 39 (D): 3.859 0.137 ----- -7.668 -6.001 0.066 RESID 40 (N): -1.796 -0.357 ----- -3.348 -6.882 1.300 RESID 41 (N): 1.099 0.195 ----- ----- -5.316 -0.280 RESID 42 (K): 4.596 -0.041 ----- -3.710 -5.470 0.260 RESID 43 (C): -6.043 0.909 ----- -11.026 16.991 -0.629 RESID 44 (T): -8.196 0.753 ----- -6.118 -4.733 0.914 RESID 45 (V): 0.135 0.048 ----- -4.780 -1.390 0.514 RESID 46 (D): -2.991 0.376 ----- -7.023 -6.902 0.323 RESID 47 (T): 1.099 -0.261 ----- -3.056 -5.705 0.924 RESID 48 (Y): 2.834 -0.040 ----- -4.755 -5.625 0.949 RESID 49 (N): -2.586 -0.191 ----- -6.397 -5.211 -0.782 RESID 50 (N): 2.047 -0.174 ----- -4.876 -5.759 -0.069 RESID 51 (A): 0.797 -0.004 ----- -4.937 -5.087 0.220 RESID 52 (V): 4.225 0.802 ----- -6.570 -2.762 0.360 RESID 53 (D): 2.233 0.116 ----- -5.903 -0.895 0.258 RESID 54 (C): 1.885 0.106 ----- -7.667 9.986 0.502 DATA CS_STAT_INFO N RMS: 3.125 ppm Count: 52 Average Difference: -0.216 +/- 3.148 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 53 Average Difference: -0.027 +/- 0.419 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: 5.851 ppm Count: 46 Average Difference: 5.624 +/- 1.633 ppm DATA CS_STAT_INFO CB RMS: 6.106 ppm Count: 48 Average Difference: 3.218 +/- 5.244 ppm DATA CS_STAT_INFO HN RMS: 0.701 ppm Count: 52 Average Difference: -0.168 +/- 0.688 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.884 119.884 121.503 -1.619 RESID 2 (K): HA 4.693 4.693 4.399 0.294 RESID 2 (K): H 8.204 8.204 8.187 0.017 RESID 3 (Y): N 122.994 122.994 119.884 3.110 RESID 3 (Y): HA 4.840 4.840 4.724 0.116 RESID 3 (Y): CA 51.114 51.114 56.958 -5.844 RESID 3 (Y): CB 36.993 36.993 41.124 -4.131 RESID 3 (Y): H 8.958 8.958 7.911 1.047 RESID 4 (T): N 116.889 116.889 120.865 -3.976 RESID 4 (T): HA 5.047 5.047 4.463 0.584 RESID 4 (T): CA 56.171 56.171 62.585 -6.414 RESID 4 (T): CB 65.090 65.090 69.344 -4.255 RESID 4 (T): H 8.859 8.859 8.781 0.078 RESID 5 (G): N 115.377 115.377 112.129 3.248 RESID 5 (G): CA 39.452 39.452 44.665 -5.213 RESID 5 (G): H 9.107 9.107 7.912 1.195 RESID 6 (K): N 121.194 121.194 117.486 3.708 RESID 6 (K): HA 5.393 5.393 5.079 0.314 RESID 6 (K): CA 48.953 48.953 54.206 -5.253 RESID 6 (K): CB 32.341 32.341 35.651 -3.311 RESID 6 (K): H 8.391 8.391 7.967 0.424 RESID 7 (C): N 122.568 122.568 123.139 -0.571 RESID 7 (C): HA 6.350 6.350 5.479 0.871 RESID 7 (C): CA 47.748 47.748 56.749 -9.002 RESID 7 (C): CB 39.963 39.963 30.332 9.631 RESID 7 (C): H 9.802 9.802 8.766 1.036 RESID 8 (T): N 112.882 112.882 119.047 -6.165 RESID 8 (T): HA 4.715 4.715 4.690 0.025 RESID 8 (T): CA 54.652 54.652 60.696 -6.044 RESID 8 (T): CB 65.734 65.734 70.748 -5.014 RESID 8 (T): H 8.627 8.627 8.422 0.205 RESID 9 (K): N 127.151 127.151 129.958 -2.807 RESID 9 (K): HA 3.576 3.576 4.136 -0.560 RESID 9 (K): CA 54.539 54.539 58.265 -3.726 RESID 9 (K): CB 28.436 28.436 31.845 -3.409 RESID 9 (K): H 8.919 8.919 9.005 -0.086 RESID 10 (S): N 116.360 116.360 114.489 1.871 RESID 10 (S): HA 4.695 4.695 4.245 0.450 RESID 10 (S): CB 56.449 56.449 63.486 -7.037 RESID 10 (S): H 9.376 9.376 7.789 1.587 RESID 11 (K): N 116.973 116.973 118.265 -1.292 RESID 11 (K): HA 4.182 4.182 4.478 -0.296 RESID 11 (K): CA 50.660 50.660 55.831 -5.171 RESID 11 (K): CB 27.948 27.948 33.656 -5.708 RESID 11 (K): H 7.088 7.088 7.718 -0.630 RESID 12 (N): N 120.352 120.352 117.258 3.094 RESID 12 (N): HA 4.595 4.595 4.419 0.176 RESID 12 (N): CA 48.251 48.251 54.513 -6.262 RESID 12 (N): CB 31.875 31.875 37.503 -5.628 RESID 12 (N): H 7.592 7.592 8.497 -0.905 RESID 13 (E): N 114.681 114.681 113.790 0.891 RESID 13 (E): HA 4.886 4.886 5.193 -0.307 RESID 13 (E): CA 49.524 49.524 54.285 -4.761 RESID 13 (E): CB 29.867 29.867 34.096 -4.229 RESID 13 (E): H 7.234 7.234 7.636 -0.402 RESID 14 (C): N 123.347 123.347 119.050 4.297 RESID 14 (C): HA 4.647 4.647 5.261 -0.614 RESID 14 (C): CA 48.477 48.477 57.177 -8.700 RESID 14 (C): CB 36.836 36.836 30.829 6.006 RESID 14 (C): H 9.649 9.649 8.604 1.045 RESID 15 (K): N 130.816 130.816 122.379 8.437 RESID 15 (K): HA 4.948 4.948 5.681 -0.733 RESID 15 (K): CA 49.058 49.058 54.713 -5.655 RESID 15 (K): CB 29.013 29.013 36.013 -7.000 RESID 15 (K): H 8.650 8.650 8.293 0.357 RESID 16 (Y): N 126.576 126.576 119.493 7.083 RESID 16 (Y): HA 4.934 4.934 4.936 -0.002 RESID 16 (Y): CA 49.496 49.496 56.026 -6.530 RESID 16 (Y): CB 35.901 35.901 41.717 -5.816 RESID 16 (Y): H 8.995 8.995 7.917 1.078 RESID 17 (K): N 120.916 120.916 122.820 -1.904 RESID 17 (K): HA 4.403 4.403 4.272 0.131 RESID 17 (K): CA 49.190 49.190 55.724 -6.534 RESID 17 (K): CB 27.483 27.483 33.393 -5.910 RESID 17 (K): H 8.399 8.399 8.894 -0.495 RESID 18 (N): N 122.206 122.206 123.910 -1.704 RESID 18 (N): HA 4.019 4.019 4.818 -0.799 RESID 18 (N): CA 45.661 45.661 51.968 -6.308 RESID 18 (N): CB 32.624 32.624 39.757 -7.133 RESID 18 (N): H 7.735 7.735 8.277 -0.542 RESID 19 (S): N 113.607 113.607 114.924 -1.317 RESID 19 (S): HA 4.695 4.695 4.193 0.502 RESID 19 (S): CB 57.917 57.917 63.352 -5.435 RESID 19 (S): H 8.196 8.196 8.648 -0.452 RESID 20 (A): N 123.347 123.347 121.374 1.973 RESID 20 (A): HA 4.463 4.463 4.207 0.256 RESID 20 (A): CA 46.211 46.211 52.953 -6.742 RESID 20 (A): CB 13.533 13.533 18.543 -5.010 RESID 20 (A): H 7.409 7.409 8.023 -0.614 RESID 21 (G): N 107.557 107.557 105.136 2.421 RESID 21 (G): CA 40.148 40.148 44.933 -4.785 RESID 21 (G): H 8.162 8.162 7.574 0.588 RESID 22 (K): N 120.341 120.341 122.602 -2.261 RESID 22 (K): HA 4.327 4.327 4.289 0.038 RESID 22 (K): CA 49.030 49.030 55.877 -6.847 RESID 22 (K): CB 27.478 27.478 32.715 -5.237 RESID 22 (K): H 7.621 7.621 7.824 -0.203 RESID 23 (D): N 126.799 126.799 124.877 1.922 RESID 23 (D): HA 4.319 4.319 4.345 -0.026 RESID 23 (D): CA 50.387 50.387 55.117 -4.730 RESID 23 (D): CB 35.424 35.424 41.132 -5.708 RESID 23 (D): H 8.636 8.636 8.421 0.215 RESID 24 (T): N 122.688 122.688 117.575 5.113 RESID 24 (T): HA 4.045 4.045 4.659 -0.614 RESID 24 (T): CA 56.539 56.539 60.386 -3.847 RESID 24 (T): CB 65.315 65.315 69.814 -4.499 RESID 24 (T): H 8.791 8.791 7.750 1.041 RESID 25 (F): N 122.187 122.187 126.991 -4.804 RESID 25 (F): CA 50.994 50.994 54.803 -3.809 RESID 25 (F): CB 36.591 36.591 41.175 -4.584 RESID 25 (F): H 8.316 8.316 8.316 -0.000 RESID 26 (I): N 123.106 123.106 124.587 -1.481 RESID 26 (I): HA 4.626 4.626 4.467 0.159 RESID 26 (I): CA 54.386 54.386 60.051 -5.665 RESID 26 (I): CB 36.856 36.856 41.708 -4.852 RESID 26 (I): H 9.104 9.104 8.682 0.422 RESID 27 (K): N 127.012 127.012 127.509 -0.497 RESID 27 (K): HA 4.217 4.217 4.794 -0.577 RESID 27 (K): CA 52.551 52.551 55.653 -3.102 RESID 27 (K): CB 26.943 26.943 33.126 -6.183 RESID 27 (K): H 8.317 8.317 8.308 0.009 RESID 28 (C): N 119.357 119.357 122.455 -3.098 RESID 28 (C): HA 4.563 4.563 5.023 -0.460 RESID 28 (C): CA 51.307 51.307 56.385 -5.078 RESID 28 (C): CB 35.834 35.834 28.113 7.721 RESID 28 (C): H 8.402 8.402 9.034 -0.632 RESID 30 (K): N 116.694 116.694 116.595 0.099 RESID 30 (K): HA 3.975 3.975 4.478 -0.503 RESID 30 (K): CA 50.889 50.889 55.710 -4.821 RESID 30 (K): CB 27.481 27.481 32.696 -5.215 RESID 30 (K): H 8.007 8.007 8.404 -0.397 RESID 31 (F): N 117.093 117.093 119.731 -2.638 RESID 31 (F): HA 4.502 4.502 4.541 -0.039 RESID 31 (F): CA 51.435 51.435 57.033 -5.598 RESID 31 (F): CB 34.981 34.981 40.950 -5.968 RESID 31 (F): H 6.453 6.453 7.588 -1.135 RESID 32 (D): N 121.556 121.556 120.858 0.698 RESID 32 (D): HA 4.159 4.159 4.300 -0.141 RESID 32 (D): CB 35.281 35.281 41.130 -5.849 RESID 32 (D): H 8.788 8.788 7.673 1.115 RESID 33 (N): N 113.280 113.280 117.912 -4.632 RESID 33 (N): HA 4.567 4.567 4.273 0.294 RESID 33 (N): CA 48.747 48.747 54.804 -6.057 RESID 33 (N): CB 32.172 32.172 38.138 -5.966 RESID 33 (N): H 8.446 8.446 8.631 -0.185 RESID 34 (K): N 117.362 117.362 116.310 1.052 RESID 34 (K): HA 4.846 4.846 4.483 0.363 RESID 34 (K): CA 49.909 49.909 55.508 -5.599 RESID 34 (K): CB 30.146 30.146 33.547 -3.401 RESID 34 (K): H 7.652 7.652 7.679 -0.027 RESID 35 (K): N 116.833 116.833 118.271 -1.438 RESID 35 (K): HA 4.512 4.512 4.440 0.072 RESID 35 (K): CA 49.738 49.738 55.732 -5.994 RESID 35 (K): CB 28.136 28.136 33.640 -5.504 RESID 35 (K): H 6.918 6.918 7.629 -0.711 RESID 36 (C): N 117.631 117.631 122.587 -4.956 RESID 36 (C): HA 4.705 4.705 4.728 -0.023 RESID 36 (C): CB 36.081 36.081 29.436 6.645 RESID 36 (C): H 8.542 8.542 8.777 -0.235 RESID 37 (T): N 122.048 122.048 120.441 1.607 RESID 37 (T): HA 4.217 4.217 4.555 -0.338 RESID 37 (T): CA 57.923 57.923 60.236 -2.313 RESID 37 (T): H 10.132 10.132 8.230 1.902 RESID 38 (K): N 122.048 122.048 121.271 0.777 RESID 38 (K): HA 4.156 4.156 4.079 0.077 RESID 38 (K): CA 51.249 51.249 57.677 -6.428 RESID 38 (K): CB 29.872 29.872 33.179 -3.307 RESID 38 (K): H 7.254 7.254 8.406 -1.152 RESID 39 (D): N 124.813 124.813 120.755 4.058 RESID 39 (D): HA 4.586 4.586 4.522 0.064 RESID 39 (D): CA 50.018 50.018 57.645 -7.627 RESID 39 (D): CB 34.753 34.753 40.688 -5.935 RESID 39 (D): H 8.785 8.785 8.713 0.071 RESID 40 (N): N 114.848 114.848 117.790 -2.942 RESID 40 (N): HA 4.270 4.270 4.613 -0.343 RESID 40 (N): CA 50.370 50.370 53.839 -3.469 RESID 40 (N): CB 31.527 31.527 38.406 -6.878 RESID 40 (N): H 9.453 9.453 8.219 1.234 RESID 41 (N): N 120.276 120.276 119.182 1.094 RESID 41 (N): HA 4.697 4.697 4.518 0.179 RESID 41 (N): CB 33.701 33.701 39.047 -5.346 RESID 41 (N): H 7.732 7.732 7.924 -0.192 RESID 42 (K): N 119.784 119.784 115.230 4.554 RESID 42 (K): HA 4.387 4.387 4.453 -0.066 RESID 42 (K): CA 51.924 51.924 55.585 -3.661 RESID 42 (K): CB 27.959 27.959 33.408 -5.449 RESID 42 (K): H 8.513 8.513 8.599 -0.086 RESID 43 (C): N 114.096 114.096 119.903 -5.807 RESID 43 (C): HA 5.368 5.368 4.522 0.846 RESID 43 (C): CA 48.413 48.413 59.355 -10.942 RESID 43 (C): CB 44.569 44.569 27.405 17.164 RESID 43 (C): H 7.547 7.547 8.154 -0.607 RESID 44 (T): N 113.240 113.240 121.009 -7.769 RESID 44 (T): HA 5.245 5.245 4.673 0.572 RESID 44 (T): CA 54.725 54.725 60.439 -5.714 RESID 44 (T): CB 66.847 66.847 71.840 -4.993 RESID 44 (T): H 9.020 9.020 8.033 0.988 RESID 45 (V): N 121.946 121.946 121.740 0.206 RESID 45 (V): HA 4.508 4.508 4.468 0.040 RESID 45 (V): CA 55.407 55.407 61.715 -6.308 RESID 45 (V): CB 30.598 30.598 32.275 -1.677 RESID 45 (V): H 8.583 8.583 8.025 0.558 RESID 46 (D): N 126.557 126.557 129.110 -2.553 RESID 46 (D): HA 5.266 5.266 4.930 0.336 RESID 46 (D): CA 46.780 46.780 53.713 -6.933 RESID 46 (D): CB 37.444 37.444 44.631 -7.187 RESID 46 (D): H 8.574 8.574 8.131 0.443 RESID 47 (T): N 114.542 114.542 112.764 1.778 RESID 47 (T): HA 4.168 4.168 4.530 -0.362 RESID 47 (T): CA 58.063 58.063 61.850 -3.787 RESID 47 (T): CB 63.665 63.665 69.872 -6.207 RESID 47 (T): H 9.049 9.049 8.397 0.652 RESID 48 (Y): N 123.857 123.857 122.846 1.011 RESID 48 (Y): HA 4.396 4.396 4.407 -0.011 RESID 48 (Y): CA 54.940 54.940 60.059 -5.119 RESID 48 (Y): CB 33.115 33.115 38.776 -5.661 RESID 48 (Y): H 8.829 8.829 8.165 0.664 RESID 49 (N): N 113.728 113.728 115.256 -1.528 RESID 49 (N): HA 4.495 4.495 4.684 -0.189 RESID 49 (N): CA 46.595 46.595 52.521 -5.926 RESID 49 (N): CB 33.140 33.140 36.951 -3.811 RESID 49 (N): H 7.480 7.480 8.283 -0.803 RESID 50 (N): N 117.093 117.093 113.299 3.794 RESID 50 (N): HA 4.216 4.216 4.250 -0.034 RESID 50 (N): CA 49.045 49.045 54.452 -5.407 RESID 50 (N): CB 31.642 31.642 36.284 -4.642 RESID 50 (N): H 7.916 7.916 7.667 0.249 RESID 51 (A): N 121.083 121.083 120.853 0.230 RESID 51 (A): HA 4.408 4.408 4.677 -0.269 RESID 51 (A): CA 47.083 47.083 51.248 -4.165 RESID 51 (A): CB 14.993 14.993 21.353 -6.360 RESID 51 (A): H 7.796 7.796 7.678 0.118 RESID 52 (V): N 125.472 125.472 118.140 7.332 RESID 52 (V): HA 4.917 4.917 4.220 0.697 RESID 52 (V): CA 55.289 55.289 61.044 -5.755 RESID 52 (V): CB 29.747 29.747 32.756 -3.009 RESID 52 (V): H 8.247 8.247 7.969 0.278 RESID 53 (D): N 125.852 125.852 123.776 2.076 RESID 53 (D): HA 4.934 4.934 4.963 -0.029 RESID 53 (D): CA 47.703 47.703 53.735 -6.032 RESID 53 (D): CB 38.218 38.218 39.152 -0.934 RESID 53 (D): H 8.613 8.613 8.381 0.232 RESID 54 (C): N 122.530 122.530 121.353 1.177 RESID 54 (C): HA 4.726 4.726 4.571 0.155 RESID 54 (C): CA 50.854 50.854 58.977 -8.123 RESID 54 (C): CB 39.154 39.154 29.294 9.860 RESID 54 (C): H 8.621 8.621 8.149 0.472 N HA C CA CB H RESID 3 (Y): 3.110 0.116 ----- -5.844 -4.131 1.047 RESID 4 (T): -3.976 0.584 ----- -6.414 -4.255 0.078 RESID 5 (G): 3.248 ----- ----- -5.213 ----- 1.195 RESID 6 (K): 3.708 0.314 ----- -5.253 -3.311 0.424 RESID 7 (C): -0.571 0.871 ----- -9.002 9.631 1.036 RESID 8 (T): -6.165 0.025 ----- -6.044 -5.014 0.205 RESID 9 (K): -2.807 -0.560 ----- -3.726 -3.409 -0.086 RESID 10 (S): 1.871 0.450 ----- ----- -7.037 1.587 RESID 11 (K): -1.292 -0.296 ----- -5.171 -5.708 -0.630 RESID 12 (N): 3.094 0.176 ----- -6.262 -5.628 -0.905 RESID 13 (E): 0.891 -0.307 ----- -4.761 -4.229 -0.402 RESID 14 (C): 4.297 -0.614 ----- -8.700 6.006 1.045 RESID 15 (K): 8.437 -0.733 ----- -5.655 -7.000 0.357 RESID 16 (Y): 7.083 -0.002 ----- -6.530 -5.816 1.078 RESID 17 (K): -1.904 0.131 ----- -6.534 -5.910 -0.495 RESID 18 (N): -1.704 -0.799 ----- -6.308 -7.133 -0.542 RESID 19 (S): -1.317 0.502 ----- ----- -5.435 -0.452 RESID 20 (A): 1.973 0.256 ----- -6.742 -5.010 -0.614 RESID 21 (G): 2.421 ----- ----- -4.785 ----- 0.588 RESID 22 (K): -2.261 0.038 ----- -6.847 -5.237 -0.203 RESID 23 (D): 1.922 -0.026 ----- -4.730 -5.708 0.215 RESID 24 (T): 5.113 -0.614 ----- -3.847 -4.499 1.041 RESID 25 (F): -4.804 ----- ----- -3.809 -4.584 -0.000 RESID 26 (I): -1.481 0.159 ----- -5.665 -4.852 0.422 RESID 27 (K): -0.497 -0.577 ----- -3.102 -6.183 0.009 RESID 28 (C): -3.098 -0.460 ----- -5.078 7.721 -0.632 RESID 30 (K): 0.099 -0.503 ----- -4.821 -5.215 -0.397 RESID 31 (F): -2.638 -0.039 ----- -5.598 -5.968 -1.135 RESID 32 (D): 0.698 -0.141 ----- ----- -5.849 1.115 RESID 33 (N): -4.632 0.294 ----- -6.057 -5.966 -0.185 RESID 34 (K): 1.052 0.363 ----- -5.599 -3.401 -0.027 RESID 35 (K): -1.438 0.072 ----- -5.994 -5.504 -0.711 RESID 36 (C): -4.956 -0.023 ----- ----- 6.645 -0.235 RESID 37 (T): 1.607 -0.338 ----- -2.313 ----- 1.902 RESID 38 (K): 0.777 0.077 ----- -6.428 -3.307 -1.152 RESID 39 (D): 4.058 0.064 ----- -7.627 -5.935 0.071 RESID 40 (N): -2.942 -0.343 ----- -3.469 -6.878 1.234 RESID 41 (N): 1.094 0.179 ----- ----- -5.346 -0.192 RESID 42 (K): 4.554 -0.066 ----- -3.661 -5.449 -0.086 RESID 43 (C): -5.807 0.846 ----- -10.942 17.164 -0.607 RESID 44 (T): -7.769 0.572 ----- -5.714 -4.993 0.988 RESID 45 (V): 0.206 0.040 ----- -6.308 -1.677 0.558 RESID 46 (D): -2.553 0.336 ----- -6.933 -7.187 0.443 RESID 47 (T): 1.778 -0.362 ----- -3.787 -6.207 0.652 RESID 48 (Y): 1.011 -0.011 ----- -5.119 -5.661 0.664 RESID 49 (N): -1.528 -0.189 ----- -5.926 -3.811 -0.803 RESID 50 (N): 3.794 -0.034 ----- -5.407 -4.642 0.249 RESID 51 (A): 0.230 -0.269 ----- -4.165 -6.360 0.118 RESID 52 (V): 7.332 0.697 ----- -5.755 -3.009 0.278 RESID 53 (D): 2.076 -0.029 ----- -6.032 -0.934 0.232 RESID 54 (C): 1.177 0.155 ----- -8.123 9.860 0.472 DATA CS_STAT_INFO N RMS: 3.481 ppm Count: 52 Average Difference: -0.211 +/- 3.508 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 53 Average Difference: 0.004 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.905 ppm Count: 46 Average Difference: 5.691 +/- 1.593 ppm DATA CS_STAT_INFO CB RMS: 6.103 ppm Count: 48 Average Difference: 3.258 +/- 5.216 ppm DATA CS_STAT_INFO HN RMS: 0.719 ppm Count: 52 Average Difference: -0.170 +/- 0.706 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.884 119.884 121.069 -1.185 RESID 2 (K): HA 4.693 4.693 4.616 0.077 RESID 2 (K): H 8.204 8.204 8.164 0.040 RESID 3 (Y): N 122.994 122.994 120.235 2.759 RESID 3 (Y): HA 4.840 4.840 4.825 0.015 RESID 3 (Y): CA 51.114 51.114 57.520 -6.406 RESID 3 (Y): CB 36.993 36.993 42.395 -5.402 RESID 3 (Y): H 8.958 8.958 8.189 0.769 RESID 4 (T): N 116.889 116.889 119.444 -2.555 RESID 4 (T): HA 5.047 5.047 4.492 0.555 RESID 4 (T): CA 56.171 56.171 62.383 -6.212 RESID 4 (T): CB 65.090 65.090 69.132 -4.042 RESID 4 (T): H 8.859 8.859 8.065 0.794 RESID 5 (G): N 115.377 115.377 112.653 2.724 RESID 5 (G): CA 39.452 39.452 44.226 -4.774 RESID 5 (G): H 9.107 9.107 7.966 1.141 RESID 6 (K): N 121.194 121.194 117.235 3.959 RESID 6 (K): HA 5.393 5.393 5.107 0.286 RESID 6 (K): CA 48.953 48.953 54.349 -5.396 RESID 6 (K): CB 32.341 32.341 35.683 -3.342 RESID 6 (K): H 8.391 8.391 7.929 0.462 RESID 7 (C): N 122.568 122.568 123.019 -0.451 RESID 7 (C): HA 6.350 6.350 5.401 0.949 RESID 7 (C): CA 47.748 47.748 56.741 -8.993 RESID 7 (C): CB 39.963 39.963 30.596 9.367 RESID 7 (C): H 9.802 9.802 8.758 1.044 RESID 8 (T): N 112.882 112.882 118.816 -5.934 RESID 8 (T): HA 4.715 4.715 4.670 0.045 RESID 8 (T): CA 54.652 54.652 60.777 -6.125 RESID 8 (T): CB 65.734 65.734 70.355 -4.621 RESID 8 (T): H 8.627 8.627 8.546 0.081 RESID 9 (K): N 127.151 127.151 129.063 -1.912 RESID 9 (K): HA 3.576 3.576 4.065 -0.489 RESID 9 (K): CA 54.539 54.539 58.920 -4.381 RESID 9 (K): CB 28.436 28.436 31.952 -3.516 RESID 9 (K): H 8.919 8.919 8.911 0.008 RESID 10 (S): N 116.360 116.360 113.220 3.140 RESID 10 (S): HA 4.695 4.695 4.332 0.363 RESID 10 (S): CB 56.449 56.449 63.437 -6.988 RESID 10 (S): H 9.376 9.376 7.604 1.772 RESID 11 (K): N 116.973 116.973 117.942 -0.969 RESID 11 (K): HA 4.182 4.182 4.463 -0.281 RESID 11 (K): CA 50.660 50.660 55.147 -4.487 RESID 11 (K): CB 27.948 27.948 33.412 -5.464 RESID 11 (K): H 7.088 7.088 7.654 -0.566 RESID 12 (N): N 120.352 120.352 117.244 3.108 RESID 12 (N): HA 4.595 4.595 4.355 0.240 RESID 12 (N): CA 48.251 48.251 54.687 -6.436 RESID 12 (N): CB 31.875 31.875 37.689 -5.814 RESID 12 (N): H 7.592 7.592 8.276 -0.684 RESID 13 (E): N 114.681 114.681 115.277 -0.596 RESID 13 (E): HA 4.886 4.886 4.995 -0.109 RESID 13 (E): CA 49.524 49.524 54.387 -4.863 RESID 13 (E): CB 29.867 29.867 33.412 -3.545 RESID 13 (E): H 7.234 7.234 7.589 -0.355 RESID 14 (C): N 123.347 123.347 118.779 4.568 RESID 14 (C): HA 4.647 4.647 5.184 -0.537 RESID 14 (C): CA 48.477 48.477 57.242 -8.765 RESID 14 (C): CB 36.836 36.836 30.671 6.165 RESID 14 (C): H 9.649 9.649 8.380 1.269 RESID 15 (K): N 130.816 130.816 122.592 8.224 RESID 15 (K): HA 4.948 4.948 5.738 -0.790 RESID 15 (K): CA 49.058 49.058 54.728 -5.670 RESID 15 (K): CB 29.013 29.013 35.874 -6.861 RESID 15 (K): H 8.650 8.650 8.306 0.344 RESID 16 (Y): N 126.576 126.576 119.659 6.917 RESID 16 (Y): HA 4.934 4.934 4.974 -0.040 RESID 16 (Y): CA 49.496 49.496 56.054 -6.558 RESID 16 (Y): CB 35.901 35.901 41.650 -5.749 RESID 16 (Y): H 8.995 8.995 7.938 1.057 RESID 17 (K): N 120.916 120.916 122.531 -1.615 RESID 17 (K): HA 4.403 4.403 4.224 0.179 RESID 17 (K): CA 49.190 49.190 55.627 -6.437 RESID 17 (K): CB 27.483 27.483 33.151 -5.668 RESID 17 (K): H 8.399 8.399 8.840 -0.441 RESID 18 (N): N 122.206 122.206 123.296 -1.090 RESID 18 (N): HA 4.019 4.019 4.837 -0.818 RESID 18 (N): CA 45.661 45.661 51.881 -6.220 RESID 18 (N): CB 32.624 32.624 39.809 -7.185 RESID 18 (N): H 7.735 7.735 8.191 -0.456 RESID 19 (S): N 113.607 113.607 115.354 -1.747 RESID 19 (S): HA 4.695 4.695 4.217 0.478 RESID 19 (S): CB 57.917 57.917 63.164 -5.247 RESID 19 (S): H 8.196 8.196 8.615 -0.419 RESID 20 (A): N 123.347 123.347 121.117 2.230 RESID 20 (A): HA 4.463 4.463 4.193 0.270 RESID 20 (A): CA 46.211 46.211 53.044 -6.833 RESID 20 (A): CB 13.533 13.533 18.578 -5.045 RESID 20 (A): H 7.409 7.409 8.011 -0.602 RESID 21 (G): N 107.557 107.557 105.118 2.439 RESID 21 (G): CA 40.148 40.148 45.090 -4.942 RESID 21 (G): H 8.162 8.162 7.583 0.579 RESID 22 (K): N 120.341 120.341 122.672 -2.331 RESID 22 (K): HA 4.327 4.327 4.332 -0.005 RESID 22 (K): CA 49.030 49.030 55.911 -6.881 RESID 22 (K): CB 27.478 27.478 32.670 -5.192 RESID 22 (K): H 7.621 7.621 7.774 -0.153 RESID 23 (D): N 126.799 126.799 124.134 2.665 RESID 23 (D): HA 4.319 4.319 4.387 -0.068 RESID 23 (D): CA 50.387 50.387 54.957 -4.570 RESID 23 (D): CB 35.424 35.424 41.232 -5.808 RESID 23 (D): H 8.636 8.636 8.501 0.135 RESID 24 (T): N 122.688 122.688 118.081 4.607 RESID 24 (T): HA 4.045 4.045 4.616 -0.571 RESID 24 (T): CA 56.539 56.539 60.666 -4.127 RESID 24 (T): CB 65.315 65.315 69.707 -4.392 RESID 24 (T): H 8.791 8.791 7.899 0.892 RESID 25 (F): N 122.187 122.187 126.806 -4.619 RESID 25 (F): CA 50.994 50.994 55.251 -4.256 RESID 25 (F): CB 36.591 36.591 40.550 -3.959 RESID 25 (F): H 8.316 8.316 8.085 0.231 RESID 26 (I): N 123.106 123.106 126.206 -3.100 RESID 26 (I): HA 4.626 4.626 4.506 0.120 RESID 26 (I): CA 54.386 54.386 60.054 -5.668 RESID 26 (I): CB 36.856 36.856 41.987 -5.131 RESID 26 (I): H 9.104 9.104 8.291 0.813 RESID 27 (K): N 127.012 127.012 128.128 -1.116 RESID 27 (K): HA 4.217 4.217 4.577 -0.360 RESID 27 (K): CA 52.551 52.551 55.960 -3.409 RESID 27 (K): CB 26.943 26.943 32.454 -5.511 RESID 27 (K): H 8.317 8.317 8.285 0.032 RESID 28 (C): N 119.357 119.357 123.129 -3.772 RESID 28 (C): HA 4.563 4.563 4.885 -0.322 RESID 28 (C): CA 51.307 51.307 56.644 -5.337 RESID 28 (C): CB 35.834 35.834 27.327 8.507 RESID 28 (C): H 8.402 8.402 8.855 -0.453 RESID 30 (K): N 116.694 116.694 116.649 0.045 RESID 30 (K): HA 3.975 3.975 4.466 -0.491 RESID 30 (K): CA 50.889 50.889 55.535 -4.646 RESID 30 (K): CB 27.481 27.481 32.647 -5.165 RESID 30 (K): H 8.007 8.007 8.445 -0.438 RESID 31 (F): N 117.093 117.093 119.877 -2.784 RESID 31 (F): HA 4.502 4.502 4.596 -0.094 RESID 31 (F): CA 51.435 51.435 57.057 -5.622 RESID 31 (F): CB 34.981 34.981 40.617 -5.636 RESID 31 (F): H 6.453 6.453 7.660 -1.207 RESID 32 (D): N 121.556 121.556 121.227 0.329 RESID 32 (D): HA 4.159 4.159 4.363 -0.204 RESID 32 (D): CB 35.281 35.281 40.901 -5.620 RESID 32 (D): H 8.788 8.788 7.726 1.062 RESID 33 (N): N 113.280 113.280 116.735 -3.455 RESID 33 (N): HA 4.567 4.567 4.253 0.314 RESID 33 (N): CA 48.747 48.747 54.806 -6.059 RESID 33 (N): CB 32.172 32.172 37.994 -5.822 RESID 33 (N): H 8.446 8.446 8.641 -0.195 RESID 34 (K): N 117.362 117.362 116.450 0.912 RESID 34 (K): HA 4.846 4.846 4.446 0.400 RESID 34 (K): CA 49.909 49.909 55.553 -5.644 RESID 34 (K): CB 30.146 30.146 33.524 -3.378 RESID 34 (K): H 7.652 7.652 7.701 -0.049 RESID 35 (K): N 116.833 116.833 118.974 -2.141 RESID 35 (K): HA 4.512 4.512 4.442 0.070 RESID 35 (K): CA 49.738 49.738 55.071 -5.333 RESID 35 (K): CB 28.136 28.136 33.147 -5.011 RESID 35 (K): H 6.918 6.918 7.659 -0.741 RESID 36 (C): N 117.631 117.631 121.351 -3.720 RESID 36 (C): HA 4.705 4.705 4.783 -0.078 RESID 36 (C): CB 36.081 36.081 28.726 7.355 RESID 36 (C): H 8.542 8.542 8.600 -0.058 RESID 37 (T): N 122.048 122.048 120.075 1.973 RESID 37 (T): HA 4.217 4.217 4.670 -0.453 RESID 37 (T): CA 57.923 57.923 60.092 -2.169 RESID 37 (T): H 10.132 10.132 8.155 1.977 RESID 38 (K): N 122.048 122.048 121.534 0.514 RESID 38 (K): HA 4.156 4.156 4.076 0.080 RESID 38 (K): CA 51.249 51.249 57.156 -5.907 RESID 38 (K): CB 29.872 29.872 33.381 -3.509 RESID 38 (K): H 7.254 7.254 8.397 -1.143 RESID 39 (D): N 124.813 124.813 121.256 3.557 RESID 39 (D): HA 4.586 4.586 4.491 0.095 RESID 39 (D): CA 50.018 50.018 57.557 -7.539 RESID 39 (D): CB 34.753 34.753 40.634 -5.881 RESID 39 (D): H 8.785 8.785 8.792 -0.007 RESID 40 (N): N 114.848 114.848 116.080 -1.232 RESID 40 (N): HA 4.270 4.270 4.615 -0.345 RESID 40 (N): CA 50.370 50.370 53.389 -3.019 RESID 40 (N): CB 31.527 31.527 38.194 -6.667 RESID 40 (N): H 9.453 9.453 8.321 1.132 RESID 41 (N): N 120.276 120.276 118.579 1.697 RESID 41 (N): HA 4.697 4.697 4.498 0.199 RESID 41 (N): CB 33.701 33.701 38.995 -5.294 RESID 41 (N): H 7.732 7.732 7.479 0.253 RESID 42 (K): N 119.784 119.784 115.310 4.474 RESID 42 (K): HA 4.387 4.387 4.427 -0.040 RESID 42 (K): CA 51.924 51.924 55.624 -3.700 RESID 42 (K): CB 27.959 27.959 33.353 -5.394 RESID 42 (K): H 8.513 8.513 8.181 0.332 RESID 43 (C): N 114.096 114.096 120.170 -6.074 RESID 43 (C): HA 5.368 5.368 4.496 0.872 RESID 43 (C): CA 48.413 48.413 59.709 -11.296 RESID 43 (C): CB 44.569 44.569 27.483 17.086 RESID 43 (C): H 7.547 7.547 8.217 -0.670 RESID 44 (T): N 113.240 113.240 121.743 -8.503 RESID 44 (T): HA 5.245 5.245 4.542 0.703 RESID 44 (T): CA 54.725 54.725 60.569 -5.844 RESID 44 (T): CB 66.847 66.847 71.832 -4.985 RESID 44 (T): H 9.020 9.020 8.157 0.863 RESID 45 (V): N 121.946 121.946 121.321 0.625 RESID 45 (V): HA 4.508 4.508 4.238 0.270 RESID 45 (V): CA 55.407 55.407 61.471 -6.064 RESID 45 (V): CB 30.598 30.598 33.088 -2.490 RESID 45 (V): H 8.583 8.583 8.164 0.419 RESID 46 (D): N 126.557 126.557 127.989 -1.432 RESID 46 (D): HA 5.266 5.266 4.927 0.339 RESID 46 (D): CA 46.780 46.780 53.796 -7.016 RESID 46 (D): CB 37.444 37.444 43.896 -6.452 RESID 46 (D): H 8.574 8.574 8.266 0.308 RESID 47 (T): N 114.542 114.542 113.117 1.425 RESID 47 (T): HA 4.168 4.168 4.469 -0.301 RESID 47 (T): CA 58.063 58.063 60.957 -2.894 RESID 47 (T): CB 63.665 63.665 69.438 -5.773 RESID 47 (T): H 9.049 9.049 8.285 0.764 RESID 48 (Y): N 123.857 123.857 122.030 1.827 RESID 48 (Y): HA 4.396 4.396 4.454 -0.058 RESID 48 (Y): CA 54.940 54.940 59.879 -4.939 RESID 48 (Y): CB 33.115 33.115 38.696 -5.581 RESID 48 (Y): H 8.829 8.829 8.168 0.661 RESID 49 (N): N 113.728 113.728 116.257 -2.529 RESID 49 (N): HA 4.495 4.495 4.717 -0.222 RESID 49 (N): CA 46.595 46.595 53.060 -6.465 RESID 49 (N): CB 33.140 33.140 38.626 -5.486 RESID 49 (N): H 7.480 7.480 8.423 -0.943 RESID 50 (N): N 117.093 117.093 115.846 1.247 RESID 50 (N): HA 4.216 4.216 4.380 -0.164 RESID 50 (N): CA 49.045 49.045 53.822 -4.777 RESID 50 (N): CB 31.642 31.642 37.586 -5.944 RESID 50 (N): H 7.916 7.916 8.005 -0.089 RESID 51 (A): N 121.083 121.083 120.437 0.646 RESID 51 (A): HA 4.408 4.408 4.395 0.013 RESID 51 (A): CA 47.083 47.083 52.128 -5.045 RESID 51 (A): CB 14.993 14.993 19.665 -4.672 RESID 51 (A): H 7.796 7.796 7.558 0.238 RESID 52 (V): N 125.472 125.472 121.492 3.980 RESID 52 (V): HA 4.917 4.917 4.182 0.735 RESID 52 (V): CA 55.289 55.289 61.327 -6.038 RESID 52 (V): CB 29.747 29.747 34.401 -4.654 RESID 52 (V): H 8.247 8.247 7.979 0.268 RESID 53 (D): N 125.852 125.852 124.559 1.293 RESID 53 (D): HA 4.934 4.934 4.733 0.201 RESID 53 (D): CA 47.703 47.703 53.163 -5.460 RESID 53 (D): CB 38.218 38.218 38.798 -0.580 RESID 53 (D): H 8.613 8.613 8.282 0.331 RESID 54 (C): N 122.530 122.530 121.629 0.901 RESID 54 (C): HA 4.726 4.726 4.655 0.071 RESID 54 (C): CA 50.854 50.854 59.071 -8.217 RESID 54 (C): CB 39.154 39.154 28.775 10.379 RESID 54 (C): H 8.621 8.621 8.168 0.453 N HA C CA CB H RESID 3 (Y): 2.759 0.015 ----- -6.406 -5.402 0.769 RESID 4 (T): -2.555 0.555 ----- -6.212 -4.042 0.794 RESID 5 (G): 2.724 ----- ----- -4.774 ----- 1.141 RESID 6 (K): 3.959 0.286 ----- -5.396 -3.342 0.462 RESID 7 (C): -0.451 0.949 ----- -8.993 9.367 1.044 RESID 8 (T): -5.934 0.045 ----- -6.125 -4.621 0.081 RESID 9 (K): -1.912 -0.489 ----- -4.381 -3.516 0.008 RESID 10 (S): 3.140 0.363 ----- ----- -6.988 1.772 RESID 11 (K): -0.969 -0.281 ----- -4.487 -5.464 -0.566 RESID 12 (N): 3.108 0.240 ----- -6.436 -5.814 -0.684 RESID 13 (E): -0.596 -0.109 ----- -4.863 -3.545 -0.355 RESID 14 (C): 4.568 -0.537 ----- -8.765 6.165 1.269 RESID 15 (K): 8.224 -0.790 ----- -5.670 -6.861 0.344 RESID 16 (Y): 6.917 -0.040 ----- -6.558 -5.749 1.057 RESID 17 (K): -1.615 0.179 ----- -6.437 -5.668 -0.441 RESID 18 (N): -1.090 -0.818 ----- -6.220 -7.185 -0.456 RESID 19 (S): -1.747 0.478 ----- ----- -5.247 -0.419 RESID 20 (A): 2.230 0.270 ----- -6.833 -5.045 -0.602 RESID 21 (G): 2.439 ----- ----- -4.942 ----- 0.579 RESID 22 (K): -2.331 -0.005 ----- -6.881 -5.192 -0.153 RESID 23 (D): 2.665 -0.068 ----- -4.570 -5.808 0.135 RESID 24 (T): 4.607 -0.571 ----- -4.127 -4.392 0.892 RESID 25 (F): -4.619 ----- ----- -4.256 -3.959 0.231 RESID 26 (I): -3.100 0.120 ----- -5.668 -5.131 0.813 RESID 27 (K): -1.116 -0.360 ----- -3.409 -5.511 0.032 RESID 28 (C): -3.772 -0.322 ----- -5.337 8.507 -0.453 RESID 30 (K): 0.045 -0.491 ----- -4.646 -5.165 -0.438 RESID 31 (F): -2.784 -0.094 ----- -5.622 -5.636 -1.207 RESID 32 (D): 0.329 -0.204 ----- ----- -5.620 1.062 RESID 33 (N): -3.455 0.314 ----- -6.059 -5.822 -0.195 RESID 34 (K): 0.912 0.400 ----- -5.644 -3.378 -0.049 RESID 35 (K): -2.141 0.070 ----- -5.333 -5.011 -0.741 RESID 36 (C): -3.720 -0.078 ----- ----- 7.355 -0.058 RESID 37 (T): 1.973 -0.453 ----- -2.169 ----- 1.977 RESID 38 (K): 0.514 0.080 ----- -5.907 -3.509 -1.143 RESID 39 (D): 3.557 0.095 ----- -7.539 -5.881 -0.007 RESID 40 (N): -1.232 -0.345 ----- -3.019 -6.667 1.132 RESID 41 (N): 1.697 0.199 ----- ----- -5.294 0.253 RESID 42 (K): 4.474 -0.040 ----- -3.700 -5.394 0.332 RESID 43 (C): -6.074 0.872 ----- -11.296 17.086 -0.670 RESID 44 (T): -8.503 0.703 ----- -5.844 -4.985 0.863 RESID 45 (V): 0.625 0.270 ----- -6.064 -2.490 0.419 RESID 46 (D): -1.432 0.339 ----- -7.016 -6.452 0.308 RESID 47 (T): 1.425 -0.301 ----- -2.894 -5.773 0.764 RESID 48 (Y): 1.827 -0.058 ----- -4.939 -5.581 0.661 RESID 49 (N): -2.529 -0.222 ----- -6.465 -5.486 -0.943 RESID 50 (N): 1.247 -0.164 ----- -4.777 -5.944 -0.089 RESID 51 (A): 0.646 0.013 ----- -5.045 -4.672 0.238 RESID 52 (V): 3.980 0.735 ----- -6.038 -4.654 0.268 RESID 53 (D): 1.293 0.201 ----- -5.460 -0.580 0.331 RESID 54 (C): 0.901 0.071 ----- -8.217 10.379 0.453 DATA CS_STAT_INFO N RMS: 3.272 ppm Count: 52 Average Difference: -0.152 +/- 3.301 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 53 Average Difference: -0.007 +/- 0.404 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: 5.911 ppm Count: 46 Average Difference: 5.684 +/- 1.640 ppm DATA CS_STAT_INFO CB RMS: 6.110 ppm Count: 48 Average Difference: 3.200 +/- 5.260 ppm DATA CS_STAT_INFO HN RMS: 0.729 ppm Count: 52 Average Difference: -0.209 +/- 0.705 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.884 119.884 119.301 0.583 RESID 2 (K): HA 4.693 4.693 4.573 0.120 RESID 2 (K): H 8.204 8.204 8.332 -0.128 RESID 3 (Y): N 122.994 122.994 119.799 3.195 RESID 3 (Y): HA 4.840 4.840 4.691 0.149 RESID 3 (Y): CA 51.114 51.114 57.425 -6.311 RESID 3 (Y): CB 36.993 36.993 41.882 -4.889 RESID 3 (Y): H 8.958 8.958 8.011 0.947 RESID 4 (T): N 116.889 116.889 117.495 -0.606 RESID 4 (T): HA 5.047 5.047 4.511 0.536 RESID 4 (T): CA 56.171 56.171 61.759 -5.588 RESID 4 (T): CB 65.090 65.090 69.051 -3.961 RESID 4 (T): H 8.859 8.859 8.040 0.819 RESID 5 (G): N 115.377 115.377 111.658 3.719 RESID 5 (G): CA 39.452 39.452 44.179 -4.727 RESID 5 (G): H 9.107 9.107 7.939 1.168 RESID 6 (K): N 121.194 121.194 117.688 3.506 RESID 6 (K): HA 5.393 5.393 5.124 0.269 RESID 6 (K): CA 48.953 48.953 53.784 -4.831 RESID 6 (K): CB 32.341 32.341 35.021 -2.680 RESID 6 (K): H 8.391 8.391 7.967 0.424 RESID 7 (C): N 122.568 122.568 122.326 0.242 RESID 7 (C): HA 6.350 6.350 5.447 0.903 RESID 7 (C): CA 47.748 47.748 56.617 -8.869 RESID 7 (C): CB 39.963 39.963 30.764 9.199 RESID 7 (C): H 9.802 9.802 8.720 1.082 RESID 8 (T): N 112.882 112.882 118.566 -5.684 RESID 8 (T): HA 4.715 4.715 4.626 0.089 RESID 8 (T): CA 54.652 54.652 61.009 -6.357 RESID 8 (T): CB 65.734 65.734 70.259 -4.525 RESID 8 (T): H 8.627 8.627 8.596 0.031 RESID 9 (K): N 127.151 127.151 129.343 -2.192 RESID 9 (K): HA 3.576 3.576 4.212 -0.636 RESID 9 (K): CA 54.539 54.539 58.078 -3.539 RESID 9 (K): CB 28.436 28.436 31.965 -3.529 RESID 9 (K): H 8.919 8.919 8.935 -0.016 RESID 10 (S): N 116.360 116.360 113.831 2.529 RESID 10 (S): HA 4.695 4.695 4.319 0.376 RESID 10 (S): CB 56.449 56.449 63.627 -7.178 RESID 10 (S): H 9.376 9.376 7.766 1.610 RESID 11 (K): N 116.973 116.973 118.191 -1.218 RESID 11 (K): HA 4.182 4.182 4.427 -0.245 RESID 11 (K): CA 50.660 50.660 55.669 -5.010 RESID 11 (K): CB 27.948 27.948 33.931 -5.983 RESID 11 (K): H 7.088 7.088 7.595 -0.507 RESID 12 (N): N 120.352 120.352 117.888 2.464 RESID 12 (N): HA 4.595 4.595 4.461 0.134 RESID 12 (N): CA 48.251 48.251 54.441 -6.190 RESID 12 (N): CB 31.875 31.875 37.493 -5.618 RESID 12 (N): H 7.592 7.592 8.524 -0.932 RESID 13 (E): N 114.681 114.681 114.818 -0.137 RESID 13 (E): HA 4.886 4.886 5.240 -0.354 RESID 13 (E): CA 49.524 49.524 54.726 -5.202 RESID 13 (E): CB 29.867 29.867 35.020 -5.153 RESID 13 (E): H 7.234 7.234 7.623 -0.389 RESID 14 (C): N 123.347 123.347 119.540 3.807 RESID 14 (C): HA 4.647 4.647 5.256 -0.609 RESID 14 (C): CA 48.477 48.477 57.075 -8.598 RESID 14 (C): CB 36.836 36.836 30.997 5.839 RESID 14 (C): H 9.649 9.649 8.937 0.712 RESID 15 (K): N 130.816 130.816 124.952 5.864 RESID 15 (K): HA 4.948 4.948 5.665 -0.717 RESID 15 (K): CA 49.058 49.058 54.736 -5.678 RESID 15 (K): CB 29.013 29.013 35.561 -6.548 RESID 15 (K): H 8.650 8.650 8.708 -0.058 RESID 16 (Y): N 126.576 126.576 119.715 6.861 RESID 16 (Y): HA 4.934 4.934 4.950 -0.016 RESID 16 (Y): CA 49.496 49.496 56.651 -7.155 RESID 16 (Y): CB 35.901 35.901 41.014 -5.113 RESID 16 (Y): H 8.995 8.995 7.949 1.046 RESID 17 (K): N 120.916 120.916 121.570 -0.654 RESID 17 (K): HA 4.403 4.403 4.299 0.104 RESID 17 (K): CA 49.190 49.190 55.169 -5.979 RESID 17 (K): CB 27.483 27.483 34.317 -6.834 RESID 17 (K): H 8.399 8.399 8.814 -0.415 RESID 18 (N): N 122.206 122.206 122.440 -0.234 RESID 18 (N): HA 4.019 4.019 4.684 -0.665 RESID 18 (N): CA 45.661 45.661 52.312 -6.651 RESID 18 (N): CB 32.624 32.624 40.017 -7.393 RESID 18 (N): H 7.735 7.735 8.026 -0.291 RESID 19 (S): N 113.607 113.607 113.951 -0.344 RESID 19 (S): HA 4.695 4.695 4.184 0.511 RESID 19 (S): CB 57.917 57.917 63.042 -5.125 RESID 19 (S): H 8.196 8.196 8.574 -0.378 RESID 20 (A): N 123.347 123.347 120.688 2.659 RESID 20 (A): HA 4.463 4.463 4.137 0.326 RESID 20 (A): CA 46.211 46.211 53.085 -6.874 RESID 20 (A): CB 13.533 13.533 19.027 -5.494 RESID 20 (A): H 7.409 7.409 8.240 -0.831 RESID 21 (G): N 107.557 107.557 105.287 2.270 RESID 21 (G): CA 40.148 40.148 45.115 -4.967 RESID 21 (G): H 8.162 8.162 7.776 0.386 RESID 22 (K): N 120.341 120.341 121.266 -0.925 RESID 22 (K): HA 4.327 4.327 4.388 -0.061 RESID 22 (K): CA 49.030 49.030 55.863 -6.833 RESID 22 (K): CB 27.478 27.478 32.942 -5.464 RESID 22 (K): H 7.621 7.621 7.681 -0.060 RESID 23 (D): N 126.799 126.799 121.035 5.764 RESID 23 (D): HA 4.319 4.319 4.684 -0.365 RESID 23 (D): CA 50.387 50.387 53.134 -2.747 RESID 23 (D): CB 35.424 35.424 41.187 -5.763 RESID 23 (D): H 8.636 8.636 8.334 0.302 RESID 24 (T): N 122.688 122.688 117.288 5.400 RESID 24 (T): HA 4.045 4.045 4.562 -0.517 RESID 24 (T): CA 56.539 56.539 61.146 -4.607 RESID 24 (T): CB 65.315 65.315 70.198 -4.883 RESID 24 (T): H 8.791 8.791 7.876 0.915 RESID 25 (F): N 122.187 122.187 124.424 -2.237 RESID 25 (F): CA 50.994 50.994 54.941 -3.946 RESID 25 (F): CB 36.591 36.591 40.721 -4.130 RESID 25 (F): H 8.316 8.316 7.731 0.585 RESID 26 (I): N 123.106 123.106 124.447 -1.341 RESID 26 (I): HA 4.626 4.626 4.600 0.026 RESID 26 (I): CA 54.386 54.386 59.678 -5.292 RESID 26 (I): CB 36.856 36.856 41.967 -5.111 RESID 26 (I): H 9.104 9.104 9.176 -0.072 RESID 27 (K): N 127.012 127.012 127.970 -0.958 RESID 27 (K): HA 4.217 4.217 4.807 -0.590 RESID 27 (K): CA 52.551 52.551 55.485 -2.934 RESID 27 (K): CB 26.943 26.943 32.699 -5.756 RESID 27 (K): H 8.317 8.317 8.363 -0.046 RESID 28 (C): N 119.357 119.357 121.486 -2.129 RESID 28 (C): HA 4.563 4.563 5.012 -0.449 RESID 28 (C): CA 51.307 51.307 55.899 -4.592 RESID 28 (C): CB 35.834 35.834 28.273 7.561 RESID 28 (C): H 8.402 8.402 8.510 -0.108 RESID 30 (K): N 116.694 116.694 116.591 0.103 RESID 30 (K): HA 3.975 3.975 4.466 -0.491 RESID 30 (K): CA 50.889 50.889 55.587 -4.697 RESID 30 (K): CB 27.481 27.481 32.690 -5.208 RESID 30 (K): H 8.007 8.007 8.401 -0.394 RESID 31 (F): N 117.093 117.093 120.141 -3.048 RESID 31 (F): HA 4.502 4.502 4.519 -0.017 RESID 31 (F): CA 51.435 51.435 57.210 -5.775 RESID 31 (F): CB 34.981 34.981 41.423 -6.442 RESID 31 (F): H 6.453 6.453 7.747 -1.294 RESID 32 (D): N 121.556 121.556 119.869 1.687 RESID 32 (D): HA 4.159 4.159 4.295 -0.136 RESID 32 (D): CB 35.281 35.281 40.891 -5.610 RESID 32 (D): H 8.788 8.788 7.690 1.098 RESID 33 (N): N 113.280 113.280 115.587 -2.307 RESID 33 (N): HA 4.567 4.567 4.219 0.348 RESID 33 (N): CA 48.747 48.747 54.672 -5.925 RESID 33 (N): CB 32.172 32.172 38.112 -5.940 RESID 33 (N): H 8.446 8.446 8.652 -0.206 RESID 34 (K): N 117.362 117.362 116.275 1.087 RESID 34 (K): HA 4.846 4.846 4.415 0.431 RESID 34 (K): CA 49.909 49.909 55.808 -5.899 RESID 34 (K): CB 30.146 30.146 33.877 -3.731 RESID 34 (K): H 7.652 7.652 7.555 0.097 RESID 35 (K): N 116.833 116.833 118.149 -1.316 RESID 35 (K): HA 4.512 4.512 4.463 0.049 RESID 35 (K): CA 49.738 49.738 55.372 -5.634 RESID 35 (K): CB 28.136 28.136 34.065 -5.929 RESID 35 (K): H 6.918 6.918 7.679 -0.761 RESID 36 (C): N 117.631 117.631 121.805 -4.174 RESID 36 (C): HA 4.705 4.705 4.855 -0.150 RESID 36 (C): CB 36.081 36.081 28.476 7.605 RESID 36 (C): H 8.542 8.542 8.704 -0.162 RESID 37 (T): N 122.048 122.048 119.746 2.302 RESID 37 (T): HA 4.217 4.217 4.610 -0.393 RESID 37 (T): CA 57.923 57.923 59.691 -1.768 RESID 37 (T): H 10.132 10.132 8.209 1.923 RESID 38 (K): N 122.048 122.048 121.161 0.887 RESID 38 (K): HA 4.156 4.156 4.059 0.097 RESID 38 (K): CA 51.249 51.249 57.450 -6.201 RESID 38 (K): CB 29.872 29.872 33.534 -3.662 RESID 38 (K): H 7.254 7.254 8.291 -1.037 RESID 39 (D): N 124.813 124.813 121.139 3.674 RESID 39 (D): HA 4.586 4.586 4.452 0.134 RESID 39 (D): CA 50.018 50.018 57.557 -7.539 RESID 39 (D): CB 34.753 34.753 40.752 -5.998 RESID 39 (D): H 8.785 8.785 8.684 0.101 RESID 40 (N): N 114.848 114.848 116.665 -1.817 RESID 40 (N): HA 4.270 4.270 4.627 -0.357 RESID 40 (N): CA 50.370 50.370 53.677 -3.307 RESID 40 (N): CB 31.527 31.527 38.390 -6.863 RESID 40 (N): H 9.453 9.453 8.145 1.308 RESID 41 (N): N 120.276 120.276 119.219 1.057 RESID 41 (N): HA 4.697 4.697 4.496 0.201 RESID 41 (N): CB 33.701 33.701 39.016 -5.315 RESID 41 (N): H 7.732 7.732 8.050 -0.318 RESID 42 (K): N 119.784 119.784 115.517 4.267 RESID 42 (K): HA 4.387 4.387 4.414 -0.027 RESID 42 (K): CA 51.924 51.924 55.641 -3.717 RESID 42 (K): CB 27.959 27.959 33.294 -5.335 RESID 42 (K): H 8.513 8.513 8.180 0.333 RESID 43 (C): N 114.096 114.096 120.422 -6.326 RESID 43 (C): HA 5.368 5.368 4.495 0.873 RESID 43 (C): CA 48.413 48.413 59.502 -11.089 RESID 43 (C): CB 44.569 44.569 27.243 17.326 RESID 43 (C): H 7.547 7.547 8.169 -0.622 RESID 44 (T): N 113.240 113.240 122.094 -8.854 RESID 44 (T): HA 5.245 5.245 4.526 0.719 RESID 44 (T): CA 54.725 54.725 60.659 -5.934 RESID 44 (T): CB 66.847 66.847 71.894 -5.047 RESID 44 (T): H 9.020 9.020 8.076 0.944 RESID 45 (V): N 121.946 121.946 120.795 1.151 RESID 45 (V): HA 4.508 4.508 4.217 0.291 RESID 45 (V): CA 55.407 55.407 61.075 -5.668 RESID 45 (V): CB 30.598 30.598 32.579 -1.981 RESID 45 (V): H 8.583 8.583 8.044 0.539 RESID 46 (D): N 126.557 126.557 128.333 -1.776 RESID 46 (D): HA 5.266 5.266 5.012 0.254 RESID 46 (D): CA 46.780 46.780 53.541 -6.761 RESID 46 (D): CB 37.444 37.444 44.546 -7.102 RESID 46 (D): H 8.574 8.574 8.548 0.026 RESID 47 (T): N 114.542 114.542 114.535 0.007 RESID 47 (T): HA 4.168 4.168 4.558 -0.390 RESID 47 (T): CA 58.063 58.063 62.353 -4.290 RESID 47 (T): CB 63.665 63.665 69.580 -5.915 RESID 47 (T): H 9.049 9.049 8.490 0.559 RESID 48 (Y): N 123.857 123.857 122.150 1.707 RESID 48 (Y): HA 4.396 4.396 4.443 -0.047 RESID 48 (Y): CA 54.940 54.940 60.266 -5.326 RESID 48 (Y): CB 33.115 33.115 38.471 -5.356 RESID 48 (Y): H 8.829 8.829 8.123 0.706 RESID 49 (N): N 113.728 113.728 116.230 -2.502 RESID 49 (N): HA 4.495 4.495 4.800 -0.305 RESID 49 (N): CA 46.595 46.595 52.787 -6.192 RESID 49 (N): CB 33.140 33.140 38.123 -4.983 RESID 49 (N): H 7.480 7.480 8.277 -0.797 RESID 50 (N): N 117.093 117.093 113.774 3.319 RESID 50 (N): HA 4.216 4.216 4.329 -0.113 RESID 50 (N): CA 49.045 49.045 54.189 -5.144 RESID 50 (N): CB 31.642 31.642 36.465 -4.824 RESID 50 (N): H 7.916 7.916 7.693 0.223 RESID 51 (A): N 121.083 121.083 120.504 0.579 RESID 51 (A): HA 4.408 4.408 4.519 -0.111 RESID 51 (A): CA 47.083 47.083 51.310 -4.228 RESID 51 (A): CB 14.993 14.993 21.340 -6.347 RESID 51 (A): H 7.796 7.796 7.380 0.416 RESID 52 (V): N 125.472 125.472 120.403 5.069 RESID 52 (V): HA 4.917 4.917 4.162 0.755 RESID 52 (V): CA 55.289 55.289 61.934 -6.645 RESID 52 (V): CB 29.747 29.747 32.574 -2.827 RESID 52 (V): H 8.247 8.247 7.984 0.263 RESID 53 (D): N 125.852 125.852 121.623 4.229 RESID 53 (D): HA 4.934 4.934 4.731 0.203 RESID 53 (D): CA 47.703 47.703 53.267 -5.564 RESID 53 (D): CB 38.218 38.218 39.001 -0.783 RESID 53 (D): H 8.613 8.613 8.318 0.295 RESID 54 (C): N 122.530 122.530 121.890 0.640 RESID 54 (C): HA 4.726 4.726 4.641 0.085 RESID 54 (C): CA 50.854 50.854 58.999 -8.145 RESID 54 (C): CB 39.154 39.154 28.833 10.321 RESID 54 (C): H 8.621 8.621 8.195 0.426 N HA C CA CB H RESID 3 (Y): 3.195 0.149 ----- -6.311 -4.889 0.947 RESID 4 (T): -0.606 0.536 ----- -5.588 -3.961 0.819 RESID 5 (G): 3.719 ----- ----- -4.727 ----- 1.168 RESID 6 (K): 3.506 0.269 ----- -4.831 -2.680 0.424 RESID 7 (C): 0.242 0.903 ----- -8.869 9.199 1.082 RESID 8 (T): -5.684 0.089 ----- -6.357 -4.525 0.031 RESID 9 (K): -2.192 -0.636 ----- -3.539 -3.529 -0.016 RESID 10 (S): 2.529 0.376 ----- ----- -7.178 1.610 RESID 11 (K): -1.218 -0.245 ----- -5.010 -5.983 -0.507 RESID 12 (N): 2.464 0.134 ----- -6.190 -5.618 -0.932 RESID 13 (E): -0.137 -0.354 ----- -5.202 -5.153 -0.389 RESID 14 (C): 3.807 -0.609 ----- -8.598 5.839 0.712 RESID 15 (K): 5.864 -0.717 ----- -5.678 -6.548 -0.058 RESID 16 (Y): 6.861 -0.016 ----- -7.155 -5.113 1.046 RESID 17 (K): -0.654 0.104 ----- -5.979 -6.834 -0.415 RESID 18 (N): -0.234 -0.665 ----- -6.651 -7.393 -0.291 RESID 19 (S): -0.344 0.511 ----- ----- -5.125 -0.378 RESID 20 (A): 2.659 0.326 ----- -6.874 -5.494 -0.831 RESID 21 (G): 2.270 ----- ----- -4.967 ----- 0.386 RESID 22 (K): -0.925 -0.061 ----- -6.833 -5.464 -0.060 RESID 23 (D): 5.764 -0.365 ----- -2.747 -5.763 0.302 RESID 24 (T): 5.400 -0.517 ----- -4.607 -4.883 0.915 RESID 25 (F): -2.237 ----- ----- -3.946 -4.130 0.585 RESID 26 (I): -1.341 0.026 ----- -5.292 -5.111 -0.072 RESID 27 (K): -0.958 -0.590 ----- -2.934 -5.756 -0.046 RESID 28 (C): -2.129 -0.449 ----- -4.592 7.561 -0.108 RESID 30 (K): 0.103 -0.491 ----- -4.697 -5.208 -0.394 RESID 31 (F): -3.048 -0.017 ----- -5.775 -6.442 -1.294 RESID 32 (D): 1.687 -0.136 ----- ----- -5.610 1.098 RESID 33 (N): -2.307 0.348 ----- -5.925 -5.940 -0.206 RESID 34 (K): 1.087 0.431 ----- -5.899 -3.731 0.097 RESID 35 (K): -1.316 0.049 ----- -5.634 -5.929 -0.761 RESID 36 (C): -4.174 -0.150 ----- ----- 7.605 -0.162 RESID 37 (T): 2.302 -0.393 ----- -1.768 ----- 1.923 RESID 38 (K): 0.887 0.097 ----- -6.201 -3.662 -1.037 RESID 39 (D): 3.674 0.134 ----- -7.539 -5.998 0.101 RESID 40 (N): -1.817 -0.357 ----- -3.307 -6.863 1.308 RESID 41 (N): 1.057 0.201 ----- ----- -5.315 -0.318 RESID 42 (K): 4.267 -0.027 ----- -3.717 -5.335 0.333 RESID 43 (C): -6.326 0.873 ----- -11.089 17.326 -0.622 RESID 44 (T): -8.854 0.719 ----- -5.934 -5.047 0.944 RESID 45 (V): 1.151 0.291 ----- -5.668 -1.981 0.539 RESID 46 (D): -1.776 0.254 ----- -6.761 -7.102 0.026 RESID 47 (T): 0.007 -0.390 ----- -4.290 -5.915 0.559 RESID 48 (Y): 1.707 -0.047 ----- -5.326 -5.356 0.706 RESID 49 (N): -2.502 -0.305 ----- -6.192 -4.983 -0.797 RESID 50 (N): 3.319 -0.113 ----- -5.144 -4.824 0.223 RESID 51 (A): 0.579 -0.111 ----- -4.228 -6.347 0.416 RESID 52 (V): 5.069 0.755 ----- -6.645 -2.827 0.263 RESID 53 (D): 4.229 0.203 ----- -5.564 -0.783 0.295 RESID 54 (C): 0.640 0.085 ----- -8.145 10.321 0.426 DATA CS_STAT_INFO N RMS: 3.222 ppm Count: 52 Average Difference: -0.574 +/- 3.202 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 53 Average Difference: 0.006 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.868 ppm Count: 46 Average Difference: 5.629 +/- 1.677 ppm DATA CS_STAT_INFO CB RMS: 6.181 ppm Count: 48 Average Difference: 3.302 +/- 5.281 ppm DATA CS_STAT_INFO HN RMS: 0.711 ppm Count: 52 Average Difference: -0.182 +/- 0.694 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.884 119.884 119.620 0.264 RESID 2 (K): HA 4.693 4.693 4.616 0.077 RESID 2 (K): H 8.204 8.204 8.335 -0.131 RESID 3 (Y): N 122.994 122.994 119.499 3.495 RESID 3 (Y): HA 4.840 4.840 4.712 0.128 RESID 3 (Y): CA 51.114 51.114 57.346 -6.232 RESID 3 (Y): CB 36.993 36.993 42.284 -5.291 RESID 3 (Y): H 8.958 8.958 8.006 0.952 RESID 4 (T): N 116.889 116.889 118.167 -1.278 RESID 4 (T): HA 5.047 5.047 4.510 0.537 RESID 4 (T): CA 56.171 56.171 61.975 -5.804 RESID 4 (T): CB 65.090 65.090 69.225 -4.135 RESID 4 (T): H 8.859 8.859 8.641 0.218 RESID 5 (G): N 115.377 115.377 111.512 3.865 RESID 5 (G): CA 39.452 39.452 44.026 -4.574 RESID 5 (G): H 9.107 9.107 7.932 1.175 RESID 6 (K): N 121.194 121.194 117.339 3.855 RESID 6 (K): HA 5.393 5.393 5.176 0.217 RESID 6 (K): CA 48.953 48.953 54.631 -5.678 RESID 6 (K): CB 32.341 32.341 35.668 -3.327 RESID 6 (K): H 8.391 8.391 7.832 0.559 RESID 7 (C): N 122.568 122.568 122.735 -0.167 RESID 7 (C): HA 6.350 6.350 5.411 0.939 RESID 7 (C): CA 47.748 47.748 56.588 -8.840 RESID 7 (C): CB 39.963 39.963 29.742 10.221 RESID 7 (C): H 9.802 9.802 8.726 1.076 RESID 8 (T): N 112.882 112.882 119.288 -6.406 RESID 8 (T): HA 4.715 4.715 4.590 0.125 RESID 8 (T): CA 54.652 54.652 60.386 -5.734 RESID 8 (T): CB 65.734 65.734 70.595 -4.861 RESID 8 (T): H 8.627 8.627 8.366 0.261 RESID 9 (K): N 127.151 127.151 129.248 -2.097 RESID 9 (K): HA 3.576 3.576 4.086 -0.510 RESID 9 (K): CA 54.539 54.539 58.467 -3.928 RESID 9 (K): CB 28.436 28.436 32.071 -3.635 RESID 9 (K): H 8.919 8.919 8.957 -0.038 RESID 10 (S): N 116.360 116.360 114.697 1.663 RESID 10 (S): HA 4.695 4.695 4.293 0.402 RESID 10 (S): CB 56.449 56.449 63.350 -6.901 RESID 10 (S): H 9.376 9.376 7.695 1.681 RESID 11 (K): N 116.973 116.973 118.674 -1.701 RESID 11 (K): HA 4.182 4.182 4.482 -0.300 RESID 11 (K): CA 50.660 50.660 55.553 -4.893 RESID 11 (K): CB 27.948 27.948 33.299 -5.351 RESID 11 (K): H 7.088 7.088 7.639 -0.551 RESID 12 (N): N 120.352 120.352 117.035 3.317 RESID 12 (N): HA 4.595 4.595 4.332 0.263 RESID 12 (N): CA 48.251 48.251 54.648 -6.397 RESID 12 (N): CB 31.875 31.875 37.631 -5.756 RESID 12 (N): H 7.592 7.592 8.285 -0.693 RESID 13 (E): N 114.681 114.681 115.455 -0.774 RESID 13 (E): HA 4.886 4.886 4.969 -0.083 RESID 13 (E): CA 49.524 49.524 54.365 -4.841 RESID 13 (E): CB 29.867 29.867 33.392 -3.525 RESID 13 (E): H 7.234 7.234 7.547 -0.313 RESID 14 (C): N 123.347 123.347 119.121 4.226 RESID 14 (C): HA 4.647 4.647 5.147 -0.500 RESID 14 (C): CA 48.477 48.477 57.054 -8.577 RESID 14 (C): CB 36.836 36.836 30.598 6.238 RESID 14 (C): H 9.649 9.649 8.442 1.207 RESID 15 (K): N 130.816 130.816 124.461 6.355 RESID 15 (K): HA 4.948 4.948 5.660 -0.712 RESID 15 (K): CA 49.058 49.058 54.818 -5.760 RESID 15 (K): CB 29.013 29.013 35.368 -6.356 RESID 15 (K): H 8.650 8.650 8.559 0.091 RESID 16 (Y): N 126.576 126.576 121.822 4.754 RESID 16 (Y): HA 4.934 4.934 4.864 0.070 RESID 16 (Y): CA 49.496 49.496 56.350 -6.854 RESID 16 (Y): CB 35.901 35.901 40.485 -4.584 RESID 16 (Y): H 8.995 8.995 8.044 0.951 RESID 17 (K): N 120.916 120.916 121.915 -0.999 RESID 17 (K): HA 4.403 4.403 4.237 0.166 RESID 17 (K): CA 49.190 49.190 55.371 -6.181 RESID 17 (K): CB 27.483 27.483 33.159 -5.676 RESID 17 (K): H 8.399 8.399 8.873 -0.474 RESID 18 (N): N 122.206 122.206 120.596 1.610 RESID 18 (N): HA 4.019 4.019 4.404 -0.385 RESID 18 (N): CA 45.661 45.661 51.723 -6.062 RESID 18 (N): CB 32.624 32.624 39.943 -7.319 RESID 18 (N): H 7.735 7.735 8.208 -0.473 RESID 19 (S): N 113.607 113.607 115.613 -2.006 RESID 19 (S): HA 4.695 4.695 4.198 0.497 RESID 19 (S): CB 57.917 57.917 63.060 -5.143 RESID 19 (S): H 8.196 8.196 8.563 -0.367 RESID 20 (A): N 123.347 123.347 120.976 2.371 RESID 20 (A): HA 4.463 4.463 4.213 0.250 RESID 20 (A): CA 46.211 46.211 53.071 -6.860 RESID 20 (A): CB 13.533 13.533 18.570 -5.037 RESID 20 (A): H 7.409 7.409 8.048 -0.639 RESID 21 (G): N 107.557 107.557 104.482 3.075 RESID 21 (G): CA 40.148 40.148 45.406 -5.258 RESID 21 (G): H 8.162 8.162 7.462 0.700 RESID 22 (K): N 120.341 120.341 123.207 -2.866 RESID 22 (K): HA 4.327 4.327 4.341 -0.014 RESID 22 (K): CA 49.030 49.030 55.471 -6.441 RESID 22 (K): CB 27.478 27.478 32.340 -4.862 RESID 22 (K): H 7.621 7.621 7.781 -0.160 RESID 23 (D): N 126.799 126.799 123.709 3.090 RESID 23 (D): HA 4.319 4.319 4.279 0.040 RESID 23 (D): CA 50.387 50.387 54.352 -3.965 RESID 23 (D): CB 35.424 35.424 41.217 -5.793 RESID 23 (D): H 8.636 8.636 8.448 0.188 RESID 24 (T): N 122.688 122.688 116.893 5.795 RESID 24 (T): HA 4.045 4.045 4.630 -0.585 RESID 24 (T): CA 56.539 56.539 61.190 -4.651 RESID 24 (T): CB 65.315 65.315 70.460 -5.145 RESID 24 (T): H 8.791 8.791 7.849 0.942 RESID 25 (F): N 122.187 122.187 125.523 -3.336 RESID 25 (F): CA 50.994 50.994 54.894 -3.900 RESID 25 (F): CB 36.591 36.591 41.949 -5.358 RESID 25 (F): H 8.316 8.316 7.849 0.467 RESID 26 (I): N 123.106 123.106 123.701 -0.595 RESID 26 (I): HA 4.626 4.626 4.517 0.109 RESID 26 (I): CA 54.386 54.386 61.246 -6.860 RESID 26 (I): CB 36.856 36.856 41.932 -5.076 RESID 26 (I): H 9.104 9.104 8.515 0.589 RESID 27 (K): N 127.012 127.012 126.927 0.085 RESID 27 (K): HA 4.217 4.217 4.534 -0.317 RESID 27 (K): CA 52.551 52.551 56.943 -4.392 RESID 27 (K): CB 26.943 26.943 33.077 -6.134 RESID 27 (K): H 8.317 8.317 8.367 -0.050 RESID 28 (C): N 119.357 119.357 123.802 -4.445 RESID 28 (C): HA 4.563 4.563 4.949 -0.386 RESID 28 (C): CA 51.307 51.307 56.474 -5.167 RESID 28 (C): CB 35.834 35.834 28.095 7.739 RESID 28 (C): H 8.402 8.402 8.662 -0.260 RESID 30 (K): N 116.694 116.694 116.661 0.033 RESID 30 (K): HA 3.975 3.975 4.459 -0.484 RESID 30 (K): CA 50.889 50.889 55.638 -4.749 RESID 30 (K): CB 27.481 27.481 32.672 -5.191 RESID 30 (K): H 8.007 8.007 8.448 -0.441 RESID 31 (F): N 117.093 117.093 119.754 -2.661 RESID 31 (F): HA 4.502 4.502 4.576 -0.074 RESID 31 (F): CA 51.435 51.435 57.254 -5.819 RESID 31 (F): CB 34.981 34.981 40.737 -5.756 RESID 31 (F): H 6.453 6.453 7.722 -1.269 RESID 32 (D): N 121.556 121.556 120.859 0.697 RESID 32 (D): HA 4.159 4.159 4.380 -0.221 RESID 32 (D): CB 35.281 35.281 41.119 -5.838 RESID 32 (D): H 8.788 8.788 7.820 0.968 RESID 33 (N): N 113.280 113.280 117.141 -3.861 RESID 33 (N): HA 4.567 4.567 4.255 0.312 RESID 33 (N): CA 48.747 48.747 54.769 -6.022 RESID 33 (N): CB 32.172 32.172 38.208 -6.036 RESID 33 (N): H 8.446 8.446 8.790 -0.344 RESID 34 (K): N 117.362 117.362 116.371 0.991 RESID 34 (K): HA 4.846 4.846 4.391 0.455 RESID 34 (K): CA 49.909 49.909 55.787 -5.878 RESID 34 (K): CB 30.146 30.146 33.798 -3.652 RESID 34 (K): H 7.652 7.652 7.564 0.088 RESID 35 (K): N 116.833 116.833 118.811 -1.978 RESID 35 (K): HA 4.512 4.512 4.423 0.089 RESID 35 (K): CA 49.738 49.738 54.767 -5.029 RESID 35 (K): CB 28.136 28.136 33.491 -5.355 RESID 35 (K): H 6.918 6.918 7.682 -0.764 RESID 36 (C): N 117.631 117.631 121.196 -3.565 RESID 36 (C): HA 4.705 4.705 4.764 -0.059 RESID 36 (C): CB 36.081 36.081 29.630 6.451 RESID 36 (C): H 8.542 8.542 8.644 -0.102 RESID 37 (T): N 122.048 122.048 119.770 2.278 RESID 37 (T): HA 4.217 4.217 4.646 -0.429 RESID 37 (T): CA 57.923 57.923 60.183 -2.260 RESID 37 (T): H 10.132 10.132 8.135 1.997 RESID 38 (K): N 122.048 122.048 121.312 0.736 RESID 38 (K): HA 4.156 4.156 4.099 0.057 RESID 38 (K): CA 51.249 51.249 57.480 -6.231 RESID 38 (K): CB 29.872 29.872 33.500 -3.628 RESID 38 (K): H 7.254 7.254 8.313 -1.059 RESID 39 (D): N 124.813 124.813 121.314 3.499 RESID 39 (D): HA 4.586 4.586 4.546 0.040 RESID 39 (D): CA 50.018 50.018 57.670 -7.652 RESID 39 (D): CB 34.753 34.753 40.677 -5.924 RESID 39 (D): H 8.785 8.785 8.763 0.022 RESID 40 (N): N 114.848 114.848 116.302 -1.454 RESID 40 (N): HA 4.270 4.270 4.601 -0.331 RESID 40 (N): CA 50.370 50.370 53.275 -2.905 RESID 40 (N): CB 31.527 31.527 38.267 -6.740 RESID 40 (N): H 9.453 9.453 8.381 1.072 RESID 41 (N): N 120.276 120.276 118.495 1.781 RESID 41 (N): HA 4.697 4.697 4.490 0.207 RESID 41 (N): CB 33.701 33.701 38.906 -5.205 RESID 41 (N): H 7.732 7.732 8.112 -0.380 RESID 42 (K): N 119.784 119.784 116.032 3.752 RESID 42 (K): HA 4.387 4.387 4.415 -0.028 RESID 42 (K): CA 51.924 51.924 55.485 -3.561 RESID 42 (K): CB 27.959 27.959 32.828 -4.869 RESID 42 (K): H 8.513 8.513 8.226 0.287 RESID 43 (C): N 114.096 114.096 120.528 -6.432 RESID 43 (C): HA 5.368 5.368 4.497 0.871 RESID 43 (C): CA 48.413 48.413 59.771 -11.358 RESID 43 (C): CB 44.569 44.569 27.124 17.445 RESID 43 (C): H 7.547 7.547 8.213 -0.666 RESID 44 (T): N 113.240 113.240 121.361 -8.121 RESID 44 (T): HA 5.245 5.245 4.486 0.759 RESID 44 (T): CA 54.725 54.725 60.522 -5.797 RESID 44 (T): CB 66.847 66.847 71.996 -5.149 RESID 44 (T): H 9.020 9.020 7.981 1.039 RESID 45 (V): N 121.946 121.946 121.806 0.140 RESID 45 (V): HA 4.508 4.508 4.516 -0.008 RESID 45 (V): CA 55.407 55.407 60.885 -5.478 RESID 45 (V): CB 30.598 30.598 32.831 -2.233 RESID 45 (V): H 8.583 8.583 8.022 0.561 RESID 46 (D): N 126.557 126.557 129.146 -2.589 RESID 46 (D): HA 5.266 5.266 4.953 0.313 RESID 46 (D): CA 46.780 46.780 53.925 -7.145 RESID 46 (D): CB 37.444 37.444 44.126 -6.682 RESID 46 (D): H 8.574 8.574 8.272 0.302 RESID 47 (T): N 114.542 114.542 112.960 1.582 RESID 47 (T): HA 4.168 4.168 4.494 -0.326 RESID 47 (T): CA 58.063 58.063 61.055 -2.992 RESID 47 (T): CB 63.665 63.665 69.335 -5.670 RESID 47 (T): H 9.049 9.049 8.292 0.757 RESID 48 (Y): N 123.857 123.857 121.096 2.761 RESID 48 (Y): HA 4.396 4.396 4.474 -0.078 RESID 48 (Y): CA 54.940 54.940 59.935 -4.995 RESID 48 (Y): CB 33.115 33.115 38.554 -5.439 RESID 48 (Y): H 8.829 8.829 8.120 0.709 RESID 49 (N): N 113.728 113.728 116.142 -2.414 RESID 49 (N): HA 4.495 4.495 4.717 -0.222 RESID 49 (N): CA 46.595 46.595 53.060 -6.465 RESID 49 (N): CB 33.140 33.140 38.660 -5.520 RESID 49 (N): H 7.480 7.480 8.353 -0.873 RESID 50 (N): N 117.093 117.093 115.034 2.059 RESID 50 (N): HA 4.216 4.216 4.392 -0.176 RESID 50 (N): CA 49.045 49.045 53.926 -4.881 RESID 50 (N): CB 31.642 31.642 37.519 -5.877 RESID 50 (N): H 7.916 7.916 7.962 -0.046 RESID 51 (A): N 121.083 121.083 120.400 0.683 RESID 51 (A): HA 4.408 4.408 4.422 -0.014 RESID 51 (A): CA 47.083 47.083 52.180 -5.097 RESID 51 (A): CB 14.993 14.993 20.159 -5.166 RESID 51 (A): H 7.796 7.796 7.530 0.266 RESID 52 (V): N 125.472 125.472 121.402 4.070 RESID 52 (V): HA 4.917 4.917 4.106 0.811 RESID 52 (V): CA 55.289 55.289 61.647 -6.358 RESID 52 (V): CB 29.747 29.747 32.854 -3.107 RESID 52 (V): H 8.247 8.247 7.867 0.380 RESID 53 (D): N 125.852 125.852 124.324 1.528 RESID 53 (D): HA 4.934 4.934 4.854 0.080 RESID 53 (D): CA 47.703 47.703 53.718 -6.015 RESID 53 (D): CB 38.218 38.218 39.316 -1.098 RESID 53 (D): H 8.613 8.613 8.377 0.236 RESID 54 (C): N 122.530 122.530 121.158 1.372 RESID 54 (C): HA 4.726 4.726 4.599 0.127 RESID 54 (C): CA 50.854 50.854 58.865 -8.011 RESID 54 (C): CB 39.154 39.154 29.111 10.043 RESID 54 (C): H 8.621 8.621 8.153 0.468 N HA C CA CB H RESID 3 (Y): 3.495 0.128 ----- -6.232 -5.291 0.952 RESID 4 (T): -1.278 0.537 ----- -5.804 -4.135 0.218 RESID 5 (G): 3.865 ----- ----- -4.574 ----- 1.175 RESID 6 (K): 3.855 0.217 ----- -5.678 -3.327 0.559 RESID 7 (C): -0.167 0.939 ----- -8.840 10.221 1.076 RESID 8 (T): -6.406 0.125 ----- -5.734 -4.861 0.261 RESID 9 (K): -2.097 -0.510 ----- -3.928 -3.635 -0.038 RESID 10 (S): 1.663 0.402 ----- ----- -6.901 1.681 RESID 11 (K): -1.701 -0.300 ----- -4.893 -5.351 -0.551 RESID 12 (N): 3.317 0.263 ----- -6.397 -5.756 -0.693 RESID 13 (E): -0.774 -0.083 ----- -4.841 -3.525 -0.313 RESID 14 (C): 4.226 -0.500 ----- -8.577 6.238 1.207 RESID 15 (K): 6.355 -0.712 ----- -5.760 -6.356 0.091 RESID 16 (Y): 4.754 0.070 ----- -6.854 -4.584 0.951 RESID 17 (K): -0.999 0.166 ----- -6.181 -5.676 -0.474 RESID 18 (N): 1.610 -0.385 ----- -6.062 -7.319 -0.473 RESID 19 (S): -2.006 0.497 ----- ----- -5.143 -0.367 RESID 20 (A): 2.371 0.250 ----- -6.860 -5.037 -0.639 RESID 21 (G): 3.075 ----- ----- -5.258 ----- 0.700 RESID 22 (K): -2.866 -0.014 ----- -6.441 -4.862 -0.160 RESID 23 (D): 3.090 0.040 ----- -3.965 -5.793 0.188 RESID 24 (T): 5.795 -0.585 ----- -4.651 -5.145 0.942 RESID 25 (F): -3.336 ----- ----- -3.900 -5.358 0.467 RESID 26 (I): -0.595 0.109 ----- -6.860 -5.076 0.589 RESID 27 (K): 0.085 -0.317 ----- -4.392 -6.134 -0.050 RESID 28 (C): -4.445 -0.386 ----- -5.167 7.739 -0.260 RESID 30 (K): 0.033 -0.484 ----- -4.749 -5.191 -0.441 RESID 31 (F): -2.661 -0.074 ----- -5.819 -5.756 -1.269 RESID 32 (D): 0.697 -0.221 ----- ----- -5.838 0.968 RESID 33 (N): -3.861 0.312 ----- -6.022 -6.036 -0.344 RESID 34 (K): 0.991 0.455 ----- -5.878 -3.652 0.088 RESID 35 (K): -1.978 0.089 ----- -5.029 -5.355 -0.764 RESID 36 (C): -3.565 -0.059 ----- ----- 6.451 -0.102 RESID 37 (T): 2.278 -0.429 ----- -2.260 ----- 1.997 RESID 38 (K): 0.736 0.057 ----- -6.231 -3.628 -1.059 RESID 39 (D): 3.499 0.040 ----- -7.652 -5.924 0.022 RESID 40 (N): -1.454 -0.331 ----- -2.905 -6.740 1.072 RESID 41 (N): 1.781 0.207 ----- ----- -5.205 -0.380 RESID 42 (K): 3.752 -0.028 ----- -3.561 -4.869 0.287 RESID 43 (C): -6.432 0.871 ----- -11.358 17.445 -0.666 RESID 44 (T): -8.121 0.759 ----- -5.797 -5.149 1.039 RESID 45 (V): 0.140 -0.008 ----- -5.478 -2.233 0.561 RESID 46 (D): -2.589 0.313 ----- -7.145 -6.682 0.302 RESID 47 (T): 1.582 -0.326 ----- -2.992 -5.670 0.757 RESID 48 (Y): 2.761 -0.078 ----- -4.995 -5.439 0.709 RESID 49 (N): -2.414 -0.222 ----- -6.465 -5.520 -0.873 RESID 50 (N): 2.059 -0.176 ----- -4.881 -5.877 -0.046 RESID 51 (A): 0.683 -0.014 ----- -5.097 -5.166 0.266 RESID 52 (V): 4.070 0.811 ----- -6.358 -3.107 0.380 RESID 53 (D): 1.528 0.080 ----- -6.015 -1.098 0.236 RESID 54 (C): 1.372 0.127 ----- -8.011 10.043 0.468 DATA CS_STAT_INFO N RMS: 3.179 ppm Count: 52 Average Difference: -0.308 +/- 3.195 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 53 Average Difference: -0.025 +/- 0.384 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: 5.929 ppm Count: 46 Average Difference: 5.708 +/- 1.623 ppm DATA CS_STAT_INFO CB RMS: 6.119 ppm Count: 48 Average Difference: 3.235 +/- 5.249 ppm DATA CS_STAT_INFO HN RMS: 0.724 ppm Count: 52 Average Difference: -0.195 +/- 0.704 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.884 119.884 120.835 -0.951 RESID 2 (K): HA 4.693 4.693 4.714 -0.021 RESID 2 (K): H 8.204 8.204 8.775 -0.571 RESID 3 (Y): N 122.994 122.994 118.232 4.762 RESID 3 (Y): HA 4.840 4.840 4.753 0.087 RESID 3 (Y): CA 51.114 51.114 57.374 -6.260 RESID 3 (Y): CB 36.993 36.993 42.570 -5.577 RESID 3 (Y): H 8.958 8.958 8.164 0.794 RESID 4 (T): N 116.889 116.889 118.485 -1.596 RESID 4 (T): HA 5.047 5.047 4.600 0.447 RESID 4 (T): CA 56.171 56.171 61.790 -5.619 RESID 4 (T): CB 65.090 65.090 68.917 -3.827 RESID 4 (T): H 8.859 8.859 8.463 0.396 RESID 5 (G): N 115.377 115.377 112.171 3.206 RESID 5 (G): CA 39.452 39.452 44.282 -4.830 RESID 5 (G): H 9.107 9.107 7.949 1.158 RESID 6 (K): N 121.194 121.194 117.233 3.961 RESID 6 (K): HA 5.393 5.393 5.124 0.269 RESID 6 (K): CA 48.953 48.953 54.249 -5.296 RESID 6 (K): CB 32.341 32.341 35.570 -3.229 RESID 6 (K): H 8.391 8.391 7.909 0.482 RESID 7 (C): N 122.568 122.568 123.098 -0.530 RESID 7 (C): HA 6.350 6.350 5.433 0.917 RESID 7 (C): CA 47.748 47.748 56.739 -8.991 RESID 7 (C): CB 39.963 39.963 30.301 9.662 RESID 7 (C): H 9.802 9.802 8.795 1.007 RESID 8 (T): N 112.882 112.882 119.162 -6.280 RESID 8 (T): HA 4.715 4.715 4.667 0.048 RESID 8 (T): CA 54.652 54.652 60.157 -5.505 RESID 8 (T): CB 65.734 65.734 70.329 -4.596 RESID 8 (T): H 8.627 8.627 8.611 0.016 RESID 9 (K): N 127.151 127.151 128.946 -1.795 RESID 9 (K): HA 3.576 3.576 4.055 -0.479 RESID 9 (K): CA 54.539 54.539 58.682 -4.143 RESID 9 (K): CB 28.436 28.436 32.305 -3.869 RESID 9 (K): H 8.919 8.919 8.999 -0.080 RESID 10 (S): N 116.360 116.360 114.290 2.070 RESID 10 (S): HA 4.695 4.695 4.265 0.430 RESID 10 (S): CB 56.449 56.449 63.369 -6.920 RESID 10 (S): H 9.376 9.376 7.757 1.619 RESID 11 (K): N 116.973 116.973 117.518 -0.545 RESID 11 (K): HA 4.182 4.182 4.494 -0.312 RESID 11 (K): CA 50.660 50.660 55.568 -4.908 RESID 11 (K): CB 27.948 27.948 33.201 -5.253 RESID 11 (K): H 7.088 7.088 7.767 -0.679 RESID 12 (N): N 120.352 120.352 117.315 3.037 RESID 12 (N): HA 4.595 4.595 4.362 0.233 RESID 12 (N): CA 48.251 48.251 54.593 -6.342 RESID 12 (N): CB 31.875 31.875 37.541 -5.666 RESID 12 (N): H 7.592 7.592 8.277 -0.685 RESID 13 (E): N 114.681 114.681 115.293 -0.612 RESID 13 (E): HA 4.886 4.886 5.034 -0.148 RESID 13 (E): CA 49.524 49.524 54.396 -4.872 RESID 13 (E): CB 29.867 29.867 33.405 -3.538 RESID 13 (E): H 7.234 7.234 7.577 -0.343 RESID 14 (C): N 123.347 123.347 118.741 4.606 RESID 14 (C): HA 4.647 4.647 5.211 -0.564 RESID 14 (C): CA 48.477 48.477 57.184 -8.707 RESID 14 (C): CB 36.836 36.836 30.759 6.077 RESID 14 (C): H 9.649 9.649 8.454 1.195 RESID 15 (K): N 130.816 130.816 122.630 8.186 RESID 15 (K): HA 4.948 4.948 5.737 -0.789 RESID 15 (K): CA 49.058 49.058 54.777 -5.719 RESID 15 (K): CB 29.013 29.013 35.830 -6.817 RESID 15 (K): H 8.650 8.650 8.309 0.341 RESID 16 (Y): N 126.576 126.576 119.949 6.627 RESID 16 (Y): HA 4.934 4.934 4.978 -0.044 RESID 16 (Y): CA 49.496 49.496 56.134 -6.638 RESID 16 (Y): CB 35.901 35.901 41.588 -5.687 RESID 16 (Y): H 8.995 8.995 7.923 1.072 RESID 17 (K): N 120.916 120.916 122.452 -1.536 RESID 17 (K): HA 4.403 4.403 4.256 0.147 RESID 17 (K): CA 49.190 49.190 55.527 -6.337 RESID 17 (K): CB 27.483 27.483 33.100 -5.617 RESID 17 (K): H 8.399 8.399 8.845 -0.446 RESID 18 (N): N 122.206 122.206 122.852 -0.646 RESID 18 (N): HA 4.019 4.019 4.801 -0.782 RESID 18 (N): CA 45.661 45.661 51.873 -6.212 RESID 18 (N): CB 32.624 32.624 39.590 -6.966 RESID 18 (N): H 7.735 7.735 8.209 -0.474 RESID 19 (S): N 113.607 113.607 115.293 -1.686 RESID 19 (S): HA 4.695 4.695 4.125 0.570 RESID 19 (S): CB 57.917 57.917 63.228 -5.311 RESID 19 (S): H 8.196 8.196 8.643 -0.447 RESID 20 (A): N 123.347 123.347 121.278 2.069 RESID 20 (A): HA 4.463 4.463 4.184 0.279 RESID 20 (A): CA 46.211 46.211 53.171 -6.960 RESID 20 (A): CB 13.533 13.533 18.655 -5.122 RESID 20 (A): H 7.409 7.409 7.978 -0.569 RESID 21 (G): N 107.557 107.557 104.926 2.631 RESID 21 (G): CA 40.148 40.148 44.991 -4.843 RESID 21 (G): H 8.162 8.162 7.670 0.492 RESID 22 (K): N 120.341 120.341 123.460 -3.119 RESID 22 (K): HA 4.327 4.327 4.325 0.002 RESID 22 (K): CA 49.030 49.030 55.609 -6.579 RESID 22 (K): CB 27.478 27.478 32.549 -5.071 RESID 22 (K): H 7.621 7.621 7.812 -0.191 RESID 23 (D): N 126.799 126.799 123.938 2.861 RESID 23 (D): HA 4.319 4.319 4.334 -0.015 RESID 23 (D): CA 50.387 50.387 54.377 -3.990 RESID 23 (D): CB 35.424 35.424 41.011 -5.587 RESID 23 (D): H 8.636 8.636 8.546 0.090 RESID 24 (T): N 122.688 122.688 117.600 5.088 RESID 24 (T): HA 4.045 4.045 4.573 -0.528 RESID 24 (T): CA 56.539 56.539 60.719 -4.181 RESID 24 (T): CB 65.315 65.315 69.868 -4.553 RESID 24 (T): H 8.791 8.791 7.859 0.932 RESID 25 (F): N 122.187 122.187 126.933 -4.746 RESID 25 (F): CA 50.994 50.994 55.151 -4.157 RESID 25 (F): CB 36.591 36.591 40.302 -3.711 RESID 25 (F): H 8.316 8.316 7.993 0.323 RESID 26 (I): N 123.106 123.106 125.762 -2.656 RESID 26 (I): HA 4.626 4.626 4.514 0.112 RESID 26 (I): CA 54.386 54.386 60.050 -5.664 RESID 26 (I): CB 36.856 36.856 41.789 -4.933 RESID 26 (I): H 9.104 9.104 8.440 0.664 RESID 27 (K): N 127.012 127.012 127.062 -0.050 RESID 27 (K): HA 4.217 4.217 4.646 -0.429 RESID 27 (K): CA 52.551 52.551 56.514 -3.963 RESID 27 (K): CB 26.943 26.943 33.298 -6.355 RESID 27 (K): H 8.317 8.317 8.420 -0.103 RESID 28 (C): N 119.357 119.357 122.877 -3.520 RESID 28 (C): HA 4.563 4.563 5.006 -0.443 RESID 28 (C): CA 51.307 51.307 56.362 -5.056 RESID 28 (C): CB 35.834 35.834 28.297 7.537 RESID 28 (C): H 8.402 8.402 8.786 -0.384 RESID 30 (K): N 116.694 116.694 116.717 -0.023 RESID 30 (K): HA 3.975 3.975 4.481 -0.506 RESID 30 (K): CA 50.889 50.889 55.650 -4.761 RESID 30 (K): CB 27.481 27.481 32.750 -5.269 RESID 30 (K): H 8.007 8.007 8.377 -0.370 RESID 31 (F): N 117.093 117.093 119.946 -2.853 RESID 31 (F): HA 4.502 4.502 4.535 -0.033 RESID 31 (F): CA 51.435 51.435 57.357 -5.922 RESID 31 (F): CB 34.981 34.981 41.251 -6.270 RESID 31 (F): H 6.453 6.453 7.681 -1.228 RESID 32 (D): N 121.556 121.556 120.686 0.870 RESID 32 (D): HA 4.159 4.159 4.361 -0.202 RESID 32 (D): CB 35.281 35.281 41.143 -5.862 RESID 32 (D): H 8.788 8.788 7.767 1.021 RESID 33 (N): N 113.280 113.280 116.225 -2.945 RESID 33 (N): HA 4.567 4.567 4.305 0.262 RESID 33 (N): CA 48.747 48.747 54.759 -6.012 RESID 33 (N): CB 32.172 32.172 38.145 -5.973 RESID 33 (N): H 8.446 8.446 8.756 -0.310 RESID 34 (K): N 117.362 117.362 116.353 1.009 RESID 34 (K): HA 4.846 4.846 4.418 0.428 RESID 34 (K): CA 49.909 49.909 55.693 -5.784 RESID 34 (K): CB 30.146 30.146 33.856 -3.710 RESID 34 (K): H 7.652 7.652 7.567 0.085 RESID 35 (K): N 116.833 116.833 118.202 -1.369 RESID 35 (K): HA 4.512 4.512 4.437 0.075 RESID 35 (K): CA 49.738 49.738 55.496 -5.758 RESID 35 (K): CB 28.136 28.136 33.923 -5.787 RESID 35 (K): H 6.918 6.918 7.648 -0.730 RESID 36 (C): N 117.631 117.631 121.868 -4.237 RESID 36 (C): HA 4.705 4.705 4.722 -0.017 RESID 36 (C): CB 36.081 36.081 28.063 8.018 RESID 36 (C): H 8.542 8.542 8.684 -0.142 RESID 37 (T): N 122.048 122.048 119.527 2.521 RESID 37 (T): HA 4.217 4.217 4.585 -0.368 RESID 37 (T): CA 57.923 57.923 59.731 -1.808 RESID 37 (T): H 10.132 10.132 8.224 1.908 RESID 38 (K): N 122.048 122.048 121.254 0.794 RESID 38 (K): HA 4.156 4.156 4.140 0.016 RESID 38 (K): CA 51.249 51.249 57.077 -5.827 RESID 38 (K): CB 29.872 29.872 33.385 -3.513 RESID 38 (K): H 7.254 7.254 8.363 -1.109 RESID 39 (D): N 124.813 124.813 120.038 4.775 RESID 39 (D): HA 4.586 4.586 4.544 0.042 RESID 39 (D): CA 50.018 50.018 57.473 -7.455 RESID 39 (D): CB 34.753 34.753 40.654 -5.901 RESID 39 (D): H 8.785 8.785 8.759 0.026 RESID 40 (N): N 114.848 114.848 117.557 -2.709 RESID 40 (N): HA 4.270 4.270 4.628 -0.358 RESID 40 (N): CA 50.370 50.370 53.651 -3.281 RESID 40 (N): CB 31.527 31.527 38.312 -6.785 RESID 40 (N): H 9.453 9.453 8.214 1.239 RESID 41 (N): N 120.276 120.276 119.041 1.235 RESID 41 (N): HA 4.697 4.697 4.493 0.204 RESID 41 (N): CB 33.701 33.701 38.982 -5.281 RESID 41 (N): H 7.732 7.732 7.991 -0.259 RESID 42 (K): N 119.784 119.784 115.515 4.269 RESID 42 (K): HA 4.387 4.387 4.463 -0.076 RESID 42 (K): CA 51.924 51.924 55.647 -3.723 RESID 42 (K): CB 27.959 27.959 33.392 -5.433 RESID 42 (K): H 8.513 8.513 8.483 0.030 RESID 43 (C): N 114.096 114.096 120.479 -6.383 RESID 43 (C): HA 5.368 5.368 4.536 0.832 RESID 43 (C): CA 48.413 48.413 59.339 -10.926 RESID 43 (C): CB 44.569 44.569 27.444 17.125 RESID 43 (C): H 7.547 7.547 8.204 -0.657 RESID 44 (T): N 113.240 113.240 120.889 -7.649 RESID 44 (T): HA 5.245 5.245 4.513 0.732 RESID 44 (T): CA 54.725 54.725 60.822 -6.097 RESID 44 (T): CB 66.847 66.847 71.848 -5.001 RESID 44 (T): H 9.020 9.020 8.049 0.971 RESID 45 (V): N 121.946 121.946 121.678 0.268 RESID 45 (V): HA 4.508 4.508 4.409 0.099 RESID 45 (V): CA 55.407 55.407 60.627 -5.220 RESID 45 (V): CB 30.598 30.598 32.807 -2.209 RESID 45 (V): H 8.583 8.583 8.096 0.487 RESID 46 (D): N 126.557 126.557 129.210 -2.653 RESID 46 (D): HA 5.266 5.266 5.040 0.226 RESID 46 (D): CA 46.780 46.780 53.617 -6.837 RESID 46 (D): CB 37.444 37.444 44.353 -6.909 RESID 46 (D): H 8.574 8.574 8.196 0.378 RESID 47 (T): N 114.542 114.542 114.705 -0.163 RESID 47 (T): HA 4.168 4.168 4.436 -0.268 RESID 47 (T): CA 58.063 58.063 61.508 -3.445 RESID 47 (T): CB 63.665 63.665 69.238 -5.573 RESID 47 (T): H 9.049 9.049 8.294 0.755 RESID 48 (Y): N 123.857 123.857 121.073 2.784 RESID 48 (Y): HA 4.396 4.396 4.456 -0.060 RESID 48 (Y): CA 54.940 54.940 60.106 -5.166 RESID 48 (Y): CB 33.115 33.115 38.375 -5.260 RESID 48 (Y): H 8.829 8.829 8.038 0.791 RESID 49 (N): N 113.728 113.728 116.436 -2.708 RESID 49 (N): HA 4.495 4.495 4.766 -0.271 RESID 49 (N): CA 46.595 46.595 52.695 -6.100 RESID 49 (N): CB 33.140 33.140 38.140 -5.000 RESID 49 (N): H 7.480 7.480 8.222 -0.742 RESID 50 (N): N 117.093 117.093 113.851 3.242 RESID 50 (N): HA 4.216 4.216 4.327 -0.111 RESID 50 (N): CA 49.045 49.045 54.207 -5.162 RESID 50 (N): CB 31.642 31.642 36.427 -4.785 RESID 50 (N): H 7.916 7.916 7.675 0.241 RESID 51 (A): N 121.083 121.083 119.896 1.187 RESID 51 (A): HA 4.408 4.408 4.545 -0.137 RESID 51 (A): CA 47.083 47.083 51.257 -4.174 RESID 51 (A): CB 14.993 14.993 21.502 -6.509 RESID 51 (A): H 7.796 7.796 7.341 0.455 RESID 52 (V): N 125.472 125.472 120.596 4.876 RESID 52 (V): HA 4.917 4.917 4.136 0.781 RESID 52 (V): CA 55.289 55.289 61.763 -6.473 RESID 52 (V): CB 29.747 29.747 32.444 -2.697 RESID 52 (V): H 8.247 8.247 7.899 0.348 RESID 53 (D): N 125.852 125.852 123.609 2.243 RESID 53 (D): HA 4.934 4.934 4.825 0.109 RESID 53 (D): CA 47.703 47.703 53.684 -5.981 RESID 53 (D): CB 38.218 38.218 39.216 -0.998 RESID 53 (D): H 8.613 8.613 8.344 0.269 RESID 54 (C): N 122.530 122.530 121.177 1.353 RESID 54 (C): HA 4.726 4.726 4.659 0.067 RESID 54 (C): CA 50.854 50.854 58.605 -7.751 RESID 54 (C): CB 39.154 39.154 29.038 10.116 RESID 54 (C): H 8.621 8.621 8.139 0.482 N HA C CA CB H RESID 3 (Y): 4.762 0.087 ----- -6.260 -5.577 0.794 RESID 4 (T): -1.596 0.447 ----- -5.619 -3.827 0.396 RESID 5 (G): 3.206 ----- ----- -4.830 ----- 1.158 RESID 6 (K): 3.961 0.269 ----- -5.296 -3.229 0.482 RESID 7 (C): -0.530 0.917 ----- -8.991 9.662 1.007 RESID 8 (T): -6.280 0.048 ----- -5.505 -4.596 0.016 RESID 9 (K): -1.795 -0.479 ----- -4.143 -3.869 -0.080 RESID 10 (S): 2.070 0.430 ----- ----- -6.920 1.619 RESID 11 (K): -0.545 -0.312 ----- -4.908 -5.253 -0.679 RESID 12 (N): 3.037 0.233 ----- -6.342 -5.666 -0.685 RESID 13 (E): -0.612 -0.148 ----- -4.872 -3.538 -0.343 RESID 14 (C): 4.606 -0.564 ----- -8.707 6.077 1.195 RESID 15 (K): 8.186 -0.789 ----- -5.719 -6.817 0.341 RESID 16 (Y): 6.627 -0.044 ----- -6.638 -5.687 1.072 RESID 17 (K): -1.536 0.147 ----- -6.337 -5.617 -0.446 RESID 18 (N): -0.646 -0.782 ----- -6.212 -6.966 -0.474 RESID 19 (S): -1.686 0.570 ----- ----- -5.311 -0.447 RESID 20 (A): 2.069 0.279 ----- -6.960 -5.122 -0.569 RESID 21 (G): 2.631 ----- ----- -4.843 ----- 0.492 RESID 22 (K): -3.119 0.002 ----- -6.579 -5.071 -0.191 RESID 23 (D): 2.861 -0.015 ----- -3.990 -5.587 0.090 RESID 24 (T): 5.088 -0.528 ----- -4.181 -4.553 0.932 RESID 25 (F): -4.746 ----- ----- -4.157 -3.711 0.323 RESID 26 (I): -2.656 0.112 ----- -5.664 -4.933 0.664 RESID 27 (K): -0.050 -0.429 ----- -3.963 -6.355 -0.103 RESID 28 (C): -3.520 -0.443 ----- -5.056 7.537 -0.384 RESID 30 (K): -0.023 -0.506 ----- -4.761 -5.269 -0.370 RESID 31 (F): -2.853 -0.033 ----- -5.922 -6.270 -1.228 RESID 32 (D): 0.870 -0.202 ----- ----- -5.862 1.021 RESID 33 (N): -2.945 0.262 ----- -6.012 -5.973 -0.310 RESID 34 (K): 1.009 0.428 ----- -5.784 -3.710 0.085 RESID 35 (K): -1.369 0.075 ----- -5.758 -5.787 -0.730 RESID 36 (C): -4.237 -0.017 ----- ----- 8.018 -0.142 RESID 37 (T): 2.521 -0.368 ----- -1.808 ----- 1.908 RESID 38 (K): 0.794 0.016 ----- -5.827 -3.513 -1.109 RESID 39 (D): 4.775 0.042 ----- -7.455 -5.901 0.026 RESID 40 (N): -2.709 -0.358 ----- -3.281 -6.785 1.239 RESID 41 (N): 1.235 0.204 ----- ----- -5.281 -0.259 RESID 42 (K): 4.269 -0.076 ----- -3.723 -5.433 0.030 RESID 43 (C): -6.383 0.832 ----- -10.926 17.125 -0.657 RESID 44 (T): -7.649 0.732 ----- -6.097 -5.001 0.971 RESID 45 (V): 0.268 0.099 ----- -5.220 -2.209 0.487 RESID 46 (D): -2.653 0.226 ----- -6.837 -6.909 0.378 RESID 47 (T): -0.163 -0.268 ----- -3.445 -5.573 0.755 RESID 48 (Y): 2.784 -0.060 ----- -5.166 -5.260 0.791 RESID 49 (N): -2.708 -0.271 ----- -6.100 -5.000 -0.742 RESID 50 (N): 3.242 -0.111 ----- -5.162 -4.785 0.241 RESID 51 (A): 1.187 -0.137 ----- -4.174 -6.509 0.455 RESID 52 (V): 4.876 0.781 ----- -6.473 -2.697 0.348 RESID 53 (D): 2.243 0.109 ----- -5.981 -0.998 0.269 RESID 54 (C): 1.353 0.067 ----- -7.751 10.116 0.482 DATA CS_STAT_INFO N RMS: 3.406 ppm Count: 52 Average Difference: -0.319 +/- 3.424 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 53 Average Difference: 0.006 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.852 ppm Count: 46 Average Difference: 5.640 +/- 1.577 ppm DATA CS_STAT_INFO CB RMS: 6.122 ppm Count: 48 Average Difference: 3.217 +/- 5.263 ppm DATA CS_STAT_INFO HN RMS: 0.719 ppm Count: 52 Average Difference: -0.184 +/- 0.702 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.884 119.884 118.519 1.365 RESID 2 (K): HA 4.693 4.693 4.478 0.215 RESID 2 (K): H 8.204 8.204 8.458 -0.254 RESID 3 (Y): N 122.994 122.994 119.164 3.830 RESID 3 (Y): HA 4.840 4.840 4.697 0.142 RESID 3 (Y): CA 51.114 51.114 56.884 -5.770 RESID 3 (Y): CB 36.993 36.993 41.995 -5.002 RESID 3 (Y): H 8.958 8.958 7.794 1.164 RESID 4 (T): N 116.889 116.889 116.399 0.490 RESID 4 (T): HA 5.047 5.047 4.522 0.525 RESID 4 (T): CA 56.171 56.171 62.134 -5.963 RESID 4 (T): CB 65.090 65.090 69.635 -4.545 RESID 4 (T): H 8.859 8.859 8.646 0.213 RESID 5 (G): N 115.377 115.377 112.049 3.328 RESID 5 (G): CA 39.452 39.452 44.931 -5.479 RESID 5 (G): H 9.107 9.107 7.921 1.186 RESID 6 (K): N 121.194 121.194 117.791 3.403 RESID 6 (K): HA 5.393 5.393 5.068 0.325 RESID 6 (K): CA 48.953 48.953 53.725 -4.772 RESID 6 (K): CB 32.341 32.341 34.993 -2.652 RESID 6 (K): H 8.391 8.391 8.028 0.363 RESID 7 (C): N 122.568 122.568 122.760 -0.192 RESID 7 (C): HA 6.350 6.350 5.478 0.872 RESID 7 (C): CA 47.748 47.748 56.801 -9.053 RESID 7 (C): CB 39.963 39.963 30.411 9.552 RESID 7 (C): H 9.802 9.802 8.720 1.082 RESID 8 (T): N 112.882 112.882 119.442 -6.560 RESID 8 (T): HA 4.715 4.715 4.663 0.052 RESID 8 (T): CA 54.652 54.652 60.461 -5.809 RESID 8 (T): CB 65.734 65.734 70.273 -4.539 RESID 8 (T): H 8.627 8.627 8.402 0.225 RESID 9 (K): N 127.151 127.151 129.610 -2.459 RESID 9 (K): HA 3.576 3.576 4.130 -0.554 RESID 9 (K): CA 54.539 54.539 58.479 -3.940 RESID 9 (K): CB 28.436 28.436 31.897 -3.461 RESID 9 (K): H 8.919 8.919 8.938 -0.019 RESID 10 (S): N 116.360 116.360 114.557 1.803 RESID 10 (S): HA 4.695 4.695 4.258 0.437 RESID 10 (S): CB 56.449 56.449 63.466 -7.017 RESID 10 (S): H 9.376 9.376 7.772 1.604 RESID 11 (K): N 116.973 116.973 118.704 -1.731 RESID 11 (K): HA 4.182 4.182 4.434 -0.252 RESID 11 (K): CA 50.660 50.660 55.587 -4.927 RESID 11 (K): CB 27.948 27.948 33.535 -5.587 RESID 11 (K): H 7.088 7.088 7.715 -0.627 RESID 12 (N): N 120.352 120.352 117.053 3.299 RESID 12 (N): HA 4.595 4.595 4.418 0.177 RESID 12 (N): CA 48.251 48.251 54.589 -6.338 RESID 12 (N): CB 31.875 31.875 37.386 -5.511 RESID 12 (N): H 7.592 7.592 8.444 -0.852 RESID 13 (E): N 114.681 114.681 113.806 0.875 RESID 13 (E): HA 4.886 4.886 5.176 -0.290 RESID 13 (E): CA 49.524 49.524 54.325 -4.801 RESID 13 (E): CB 29.867 29.867 34.004 -4.137 RESID 13 (E): H 7.234 7.234 7.618 -0.384 RESID 14 (C): N 123.347 123.347 119.213 4.134 RESID 14 (C): HA 4.647 4.647 5.240 -0.593 RESID 14 (C): CA 48.477 48.477 57.167 -8.690 RESID 14 (C): CB 36.836 36.836 30.782 6.054 RESID 14 (C): H 9.649 9.649 8.634 1.015 RESID 15 (K): N 130.816 130.816 122.452 8.364 RESID 15 (K): HA 4.948 4.948 5.660 -0.712 RESID 15 (K): CA 49.058 49.058 54.695 -5.637 RESID 15 (K): CB 29.013 29.013 36.007 -6.994 RESID 15 (K): H 8.650 8.650 8.261 0.389 RESID 16 (Y): N 126.576 126.576 119.204 7.372 RESID 16 (Y): HA 4.934 4.934 4.962 -0.028 RESID 16 (Y): CA 49.496 49.496 56.014 -6.518 RESID 16 (Y): CB 35.901 35.901 41.790 -5.889 RESID 16 (Y): H 8.995 8.995 7.938 1.057 RESID 17 (K): N 120.916 120.916 123.416 -2.500 RESID 17 (K): HA 4.403 4.403 4.290 0.113 RESID 17 (K): CA 49.190 49.190 55.586 -6.396 RESID 17 (K): CB 27.483 27.483 32.803 -5.320 RESID 17 (K): H 8.399 8.399 8.755 -0.356 RESID 18 (N): N 122.206 122.206 122.630 -0.424 RESID 18 (N): HA 4.019 4.019 4.782 -0.763 RESID 18 (N): CA 45.661 45.661 52.296 -6.635 RESID 18 (N): CB 32.624 32.624 39.861 -7.237 RESID 18 (N): H 7.735 7.735 7.824 -0.089 RESID 19 (S): N 113.607 113.607 115.059 -1.452 RESID 19 (S): HA 4.695 4.695 4.258 0.437 RESID 19 (S): CB 57.917 57.917 63.258 -5.341 RESID 19 (S): H 8.196 8.196 8.594 -0.398 RESID 20 (A): N 123.347 123.347 121.057 2.290 RESID 20 (A): HA 4.463 4.463 4.162 0.301 RESID 20 (A): CA 46.211 46.211 53.055 -6.844 RESID 20 (A): CB 13.533 13.533 19.003 -5.470 RESID 20 (A): H 7.409 7.409 8.070 -0.661 RESID 21 (G): N 107.557 107.557 105.039 2.518 RESID 21 (G): CA 40.148 40.148 44.904 -4.756 RESID 21 (G): H 8.162 8.162 7.594 0.568 RESID 22 (K): N 120.341 120.341 121.587 -1.246 RESID 22 (K): HA 4.327 4.327 4.435 -0.108 RESID 22 (K): CA 49.030 49.030 55.633 -6.603 RESID 22 (K): CB 27.478 27.478 33.497 -6.019 RESID 22 (K): H 7.621 7.621 7.767 -0.146 RESID 23 (D): N 126.799 126.799 121.853 4.946 RESID 23 (D): HA 4.319 4.319 4.671 -0.352 RESID 23 (D): CA 50.387 50.387 54.279 -3.892 RESID 23 (D): CB 35.424 35.424 41.353 -5.929 RESID 23 (D): H 8.636 8.636 8.322 0.314 RESID 24 (T): N 122.688 122.688 117.869 4.819 RESID 24 (T): HA 4.045 4.045 4.631 -0.586 RESID 24 (T): CA 56.539 56.539 60.381 -3.842 RESID 24 (T): CB 65.315 65.315 69.692 -4.377 RESID 24 (T): H 8.791 8.791 7.699 1.092 RESID 25 (F): N 122.187 122.187 126.408 -4.221 RESID 25 (F): CA 50.994 50.994 55.020 -4.026 RESID 25 (F): CB 36.591 36.591 41.080 -4.489 RESID 25 (F): H 8.316 8.316 8.154 0.162 RESID 26 (I): N 123.106 123.106 124.492 -1.386 RESID 26 (I): HA 4.626 4.626 4.459 0.167 RESID 26 (I): CA 54.386 54.386 59.026 -4.640 RESID 26 (I): CB 36.856 36.856 42.340 -5.484 RESID 26 (I): H 9.104 9.104 8.688 0.416 RESID 27 (K): N 127.012 127.012 126.849 0.163 RESID 27 (K): HA 4.217 4.217 4.808 -0.591 RESID 27 (K): CA 52.551 52.551 55.178 -2.627 RESID 27 (K): CB 26.943 26.943 32.935 -5.992 RESID 27 (K): H 8.317 8.317 8.294 0.023 RESID 28 (C): N 119.357 119.357 123.375 -4.018 RESID 28 (C): HA 4.563 4.563 4.950 -0.387 RESID 28 (C): CA 51.307 51.307 56.925 -5.617 RESID 28 (C): CB 35.834 35.834 27.780 8.054 RESID 28 (C): H 8.402 8.402 8.913 -0.511 RESID 30 (K): N 116.694 116.694 116.658 0.036 RESID 30 (K): HA 3.975 3.975 4.454 -0.479 RESID 30 (K): CA 50.889 50.889 55.626 -4.737 RESID 30 (K): CB 27.481 27.481 32.715 -5.234 RESID 30 (K): H 8.007 8.007 8.416 -0.409 RESID 31 (F): N 117.093 117.093 119.971 -2.878 RESID 31 (F): HA 4.502 4.502 4.577 -0.075 RESID 31 (F): CA 51.435 51.435 56.912 -5.477 RESID 31 (F): CB 34.981 34.981 40.687 -5.706 RESID 31 (F): H 6.453 6.453 7.709 -1.256 RESID 32 (D): N 121.556 121.556 121.321 0.235 RESID 32 (D): HA 4.159 4.159 4.324 -0.165 RESID 32 (D): CB 35.281 35.281 40.971 -5.690 RESID 32 (D): H 8.788 8.788 7.725 1.063 RESID 33 (N): N 113.280 113.280 116.833 -3.553 RESID 33 (N): HA 4.567 4.567 4.231 0.336 RESID 33 (N): CA 48.747 48.747 54.792 -6.045 RESID 33 (N): CB 32.172 32.172 38.191 -6.019 RESID 33 (N): H 8.446 8.446 8.763 -0.317 RESID 34 (K): N 117.362 117.362 116.235 1.127 RESID 34 (K): HA 4.846 4.846 4.388 0.458 RESID 34 (K): CA 49.909 49.909 55.801 -5.892 RESID 34 (K): CB 30.146 30.146 33.774 -3.628 RESID 34 (K): H 7.652 7.652 7.606 0.046 RESID 35 (K): N 116.833 116.833 119.024 -2.191 RESID 35 (K): HA 4.512 4.512 4.416 0.096 RESID 35 (K): CA 49.738 49.738 55.069 -5.331 RESID 35 (K): CB 28.136 28.136 33.302 -5.166 RESID 35 (K): H 6.918 6.918 7.617 -0.699 RESID 36 (C): N 117.631 117.631 120.906 -3.275 RESID 36 (C): HA 4.705 4.705 4.623 0.082 RESID 36 (C): CB 36.081 36.081 28.782 7.300 RESID 36 (C): H 8.542 8.542 8.563 -0.021 RESID 37 (T): N 122.048 122.048 120.998 1.050 RESID 37 (T): HA 4.217 4.217 4.644 -0.427 RESID 37 (T): CA 57.923 57.923 60.780 -2.857 RESID 37 (T): H 10.132 10.132 8.190 1.942 RESID 38 (K): N 122.048 122.048 121.123 0.925 RESID 38 (K): HA 4.156 4.156 4.075 0.081 RESID 38 (K): CA 51.249 51.249 57.531 -6.282 RESID 38 (K): CB 29.872 29.872 32.994 -3.122 RESID 38 (K): H 7.254 7.254 8.417 -1.163 RESID 39 (D): N 124.813 124.813 121.191 3.622 RESID 39 (D): HA 4.586 4.586 4.493 0.093 RESID 39 (D): CA 50.018 50.018 57.693 -7.675 RESID 39 (D): CB 34.753 34.753 40.698 -5.945 RESID 39 (D): H 8.785 8.785 8.676 0.109 RESID 40 (N): N 114.848 114.848 117.819 -2.971 RESID 40 (N): HA 4.270 4.270 4.607 -0.337 RESID 40 (N): CA 50.370 50.370 53.852 -3.482 RESID 40 (N): CB 31.527 31.527 38.400 -6.873 RESID 40 (N): H 9.453 9.453 8.221 1.232 RESID 41 (N): N 120.276 120.276 119.086 1.190 RESID 41 (N): HA 4.697 4.697 4.524 0.173 RESID 41 (N): CB 33.701 33.701 39.027 -5.326 RESID 41 (N): H 7.732 7.732 7.925 -0.193 RESID 42 (K): N 119.784 119.784 115.549 4.235 RESID 42 (K): HA 4.387 4.387 4.487 -0.100 RESID 42 (K): CA 51.924 51.924 55.172 -3.248 RESID 42 (K): CB 27.959 27.959 32.433 -4.474 RESID 42 (K): H 8.513 8.513 8.670 -0.157 RESID 43 (C): N 114.096 114.096 120.471 -6.375 RESID 43 (C): HA 5.368 5.368 4.511 0.857 RESID 43 (C): CA 48.413 48.413 59.318 -10.905 RESID 43 (C): CB 44.569 44.569 27.617 16.952 RESID 43 (C): H 7.547 7.547 8.098 -0.551 RESID 44 (T): N 113.240 113.240 121.191 -7.951 RESID 44 (T): HA 5.245 5.245 4.619 0.626 RESID 44 (T): CA 54.725 54.725 60.703 -5.978 RESID 44 (T): CB 66.847 66.847 71.818 -4.971 RESID 44 (T): H 9.020 9.020 8.064 0.956 RESID 45 (V): N 121.946 121.946 121.745 0.201 RESID 45 (V): HA 4.508 4.508 4.440 0.068 RESID 45 (V): CA 55.407 55.407 61.689 -6.282 RESID 45 (V): CB 30.598 30.598 32.304 -1.706 RESID 45 (V): H 8.583 8.583 8.076 0.507 RESID 46 (D): N 126.557 126.557 127.997 -1.440 RESID 46 (D): HA 5.266 5.266 4.989 0.277 RESID 46 (D): CA 46.780 46.780 53.924 -7.144 RESID 46 (D): CB 37.444 37.444 44.856 -7.412 RESID 46 (D): H 8.574 8.574 8.116 0.458 RESID 47 (T): N 114.542 114.542 112.337 2.205 RESID 47 (T): HA 4.168 4.168 4.476 -0.308 RESID 47 (T): CA 58.063 58.063 61.908 -3.845 RESID 47 (T): CB 63.665 63.665 69.474 -5.809 RESID 47 (T): H 9.049 9.049 8.086 0.963 RESID 48 (Y): N 123.857 123.857 122.044 1.813 RESID 48 (Y): HA 4.396 4.396 4.441 -0.045 RESID 48 (Y): CA 54.940 54.940 59.935 -4.995 RESID 48 (Y): CB 33.115 33.115 38.174 -5.059 RESID 48 (Y): H 8.829 8.829 8.001 0.828 RESID 49 (N): N 113.728 113.728 116.240 -2.512 RESID 49 (N): HA 4.495 4.495 4.826 -0.331 RESID 49 (N): CA 46.595 46.595 52.838 -6.243 RESID 49 (N): CB 33.140 33.140 38.087 -4.947 RESID 49 (N): H 7.480 7.480 8.246 -0.766 RESID 50 (N): N 117.093 117.093 113.663 3.430 RESID 50 (N): HA 4.216 4.216 4.336 -0.120 RESID 50 (N): CA 49.045 49.045 54.173 -5.128 RESID 50 (N): CB 31.642 31.642 36.476 -4.834 RESID 50 (N): H 7.916 7.916 7.696 0.220 RESID 51 (A): N 121.083 121.083 119.739 1.344 RESID 51 (A): HA 4.408 4.408 4.627 -0.219 RESID 51 (A): CA 47.083 47.083 51.142 -4.059 RESID 51 (A): CB 14.993 14.993 21.410 -6.417 RESID 51 (A): H 7.796 7.796 7.290 0.506 RESID 52 (V): N 125.472 125.472 117.208 8.264 RESID 52 (V): HA 4.917 4.917 4.292 0.625 RESID 52 (V): CA 55.289 55.289 61.091 -5.802 RESID 52 (V): CB 29.747 29.747 32.719 -2.972 RESID 52 (V): H 8.247 8.247 7.825 0.422 RESID 53 (D): N 125.852 125.852 122.664 3.188 RESID 53 (D): HA 4.934 4.934 4.974 -0.040 RESID 53 (D): CA 47.703 47.703 53.718 -6.015 RESID 53 (D): CB 38.218 38.218 39.129 -0.911 RESID 53 (D): H 8.613 8.613 8.305 0.308 RESID 54 (C): N 122.530 122.530 120.906 1.624 RESID 54 (C): HA 4.726 4.726 4.597 0.129 RESID 54 (C): CA 50.854 50.854 58.959 -8.105 RESID 54 (C): CB 39.154 39.154 29.931 9.223 RESID 54 (C): H 8.621 8.621 8.215 0.406 N HA C CA CB H RESID 3 (Y): 3.830 0.142 ----- -5.770 -5.002 1.164 RESID 4 (T): 0.490 0.525 ----- -5.963 -4.545 0.213 RESID 5 (G): 3.328 ----- ----- -5.479 ----- 1.186 RESID 6 (K): 3.403 0.325 ----- -4.772 -2.652 0.363 RESID 7 (C): -0.192 0.872 ----- -9.053 9.552 1.082 RESID 8 (T): -6.560 0.052 ----- -5.809 -4.539 0.225 RESID 9 (K): -2.459 -0.554 ----- -3.940 -3.461 -0.019 RESID 10 (S): 1.803 0.437 ----- ----- -7.017 1.604 RESID 11 (K): -1.731 -0.252 ----- -4.927 -5.587 -0.627 RESID 12 (N): 3.299 0.177 ----- -6.338 -5.511 -0.852 RESID 13 (E): 0.875 -0.290 ----- -4.801 -4.137 -0.384 RESID 14 (C): 4.134 -0.593 ----- -8.690 6.054 1.015 RESID 15 (K): 8.364 -0.712 ----- -5.637 -6.994 0.389 RESID 16 (Y): 7.372 -0.028 ----- -6.518 -5.889 1.057 RESID 17 (K): -2.500 0.113 ----- -6.396 -5.320 -0.356 RESID 18 (N): -0.424 -0.763 ----- -6.635 -7.237 -0.089 RESID 19 (S): -1.452 0.437 ----- ----- -5.341 -0.398 RESID 20 (A): 2.290 0.301 ----- -6.844 -5.470 -0.661 RESID 21 (G): 2.518 ----- ----- -4.756 ----- 0.568 RESID 22 (K): -1.246 -0.108 ----- -6.603 -6.019 -0.146 RESID 23 (D): 4.946 -0.352 ----- -3.892 -5.929 0.314 RESID 24 (T): 4.819 -0.586 ----- -3.842 -4.377 1.092 RESID 25 (F): -4.221 ----- ----- -4.026 -4.489 0.162 RESID 26 (I): -1.386 0.167 ----- -4.640 -5.484 0.416 RESID 27 (K): 0.163 -0.591 ----- -2.627 -5.992 0.023 RESID 28 (C): -4.018 -0.387 ----- -5.617 8.054 -0.511 RESID 30 (K): 0.036 -0.479 ----- -4.737 -5.234 -0.409 RESID 31 (F): -2.878 -0.075 ----- -5.477 -5.706 -1.256 RESID 32 (D): 0.235 -0.165 ----- ----- -5.690 1.063 RESID 33 (N): -3.553 0.336 ----- -6.045 -6.019 -0.317 RESID 34 (K): 1.127 0.458 ----- -5.892 -3.628 0.046 RESID 35 (K): -2.191 0.096 ----- -5.331 -5.166 -0.699 RESID 36 (C): -3.275 0.082 ----- ----- 7.300 -0.021 RESID 37 (T): 1.050 -0.427 ----- -2.857 ----- 1.942 RESID 38 (K): 0.925 0.081 ----- -6.282 -3.122 -1.163 RESID 39 (D): 3.622 0.093 ----- -7.675 -5.945 0.109 RESID 40 (N): -2.971 -0.337 ----- -3.482 -6.873 1.232 RESID 41 (N): 1.190 0.173 ----- ----- -5.326 -0.193 RESID 42 (K): 4.235 -0.100 ----- -3.248 -4.474 -0.157 RESID 43 (C): -6.375 0.857 ----- -10.905 16.952 -0.551 RESID 44 (T): -7.951 0.626 ----- -5.978 -4.971 0.956 RESID 45 (V): 0.201 0.068 ----- -6.282 -1.706 0.507 RESID 46 (D): -1.440 0.277 ----- -7.144 -7.412 0.458 RESID 47 (T): 2.205 -0.308 ----- -3.845 -5.809 0.963 RESID 48 (Y): 1.813 -0.045 ----- -4.995 -5.059 0.828 RESID 49 (N): -2.512 -0.331 ----- -6.243 -4.947 -0.766 RESID 50 (N): 3.430 -0.120 ----- -5.128 -4.834 0.220 RESID 51 (A): 1.344 -0.219 ----- -4.059 -6.417 0.506 RESID 52 (V): 8.264 0.625 ----- -5.802 -2.972 0.422 RESID 53 (D): 3.188 -0.040 ----- -6.015 -0.911 0.308 RESID 54 (C): 1.624 0.129 ----- -8.105 9.223 0.406 DATA CS_STAT_INFO N RMS: 3.533 ppm Count: 52 Average Difference: -0.541 +/- 3.526 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 53 Average Difference: 0.010 +/- 0.395 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: 5.856 ppm Count: 46 Average Difference: 5.633 +/- 1.621 ppm DATA CS_STAT_INFO CB RMS: 6.091 ppm Count: 48 Average Difference: 3.252 +/- 5.205 ppm DATA CS_STAT_INFO HN RMS: 0.734 ppm Count: 52 Average Difference: -0.212 +/- 0.709 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.884 119.884 124.038 -4.154 RESID 2 (K): HA 4.693 4.693 4.265 0.428 RESID 2 (K): H 8.204 8.204 8.643 -0.439 RESID 3 (Y): N 122.994 122.994 116.881 6.113 RESID 3 (Y): HA 4.840 4.840 4.748 0.092 RESID 3 (Y): CA 51.114 51.114 57.033 -5.919 RESID 3 (Y): CB 36.993 36.993 42.313 -5.320 RESID 3 (Y): H 8.958 8.958 7.700 1.258 RESID 4 (T): N 116.889 116.889 116.791 0.098 RESID 4 (T): HA 5.047 5.047 4.476 0.571 RESID 4 (T): CA 56.171 56.171 62.575 -6.404 RESID 4 (T): CB 65.090 65.090 69.129 -4.039 RESID 4 (T): H 8.859 8.859 8.689 0.170 RESID 5 (G): N 115.377 115.377 111.485 3.892 RESID 5 (G): CA 39.452 39.452 44.988 -5.536 RESID 5 (G): H 9.107 9.107 7.889 1.218 RESID 6 (K): N 121.194 121.194 117.321 3.873 RESID 6 (K): HA 5.393 5.393 5.099 0.294 RESID 6 (K): CA 48.953 48.953 54.593 -5.640 RESID 6 (K): CB 32.341 32.341 35.502 -3.161 RESID 6 (K): H 8.391 8.391 8.012 0.379 RESID 7 (C): N 122.568 122.568 122.254 0.314 RESID 7 (C): HA 6.350 6.350 5.618 0.732 RESID 7 (C): CA 47.748 47.748 56.422 -8.674 RESID 7 (C): CB 39.963 39.963 30.403 9.560 RESID 7 (C): H 9.802 9.802 8.764 1.038 RESID 8 (T): N 112.882 112.882 116.503 -3.621 RESID 8 (T): HA 4.715 4.715 4.733 -0.018 RESID 8 (T): CA 54.652 54.652 60.384 -5.732 RESID 8 (T): CB 65.734 65.734 70.580 -4.846 RESID 8 (T): H 8.627 8.627 8.123 0.504 RESID 9 (K): N 127.151 127.151 129.474 -2.323 RESID 9 (K): HA 3.576 3.576 4.053 -0.477 RESID 9 (K): CA 54.539 54.539 58.625 -4.086 RESID 9 (K): CB 28.436 28.436 32.031 -3.595 RESID 9 (K): H 8.919 8.919 8.988 -0.069 RESID 10 (S): N 116.360 116.360 114.258 2.102 RESID 10 (S): HA 4.695 4.695 4.372 0.323 RESID 10 (S): CB 56.449 56.449 63.397 -6.948 RESID 10 (S): H 9.376 9.376 7.616 1.760 RESID 11 (K): N 116.973 116.973 118.604 -1.631 RESID 11 (K): HA 4.182 4.182 4.476 -0.294 RESID 11 (K): CA 50.660 50.660 55.844 -5.184 RESID 11 (K): CB 27.948 27.948 33.704 -5.756 RESID 11 (K): H 7.088 7.088 7.712 -0.624 RESID 12 (N): N 120.352 120.352 118.380 1.972 RESID 12 (N): HA 4.595 4.595 4.427 0.168 RESID 12 (N): CA 48.251 48.251 54.330 -6.079 RESID 12 (N): CB 31.875 31.875 37.378 -5.503 RESID 12 (N): H 7.592 7.592 8.311 -0.719 RESID 13 (E): N 114.681 114.681 114.390 0.291 RESID 13 (E): HA 4.886 4.886 5.142 -0.256 RESID 13 (E): CA 49.524 49.524 54.692 -5.168 RESID 13 (E): CB 29.867 29.867 33.351 -3.484 RESID 13 (E): H 7.234 7.234 7.658 -0.424 RESID 14 (C): N 123.347 123.347 122.272 1.075 RESID 14 (C): HA 4.647 4.647 5.166 -0.519 RESID 14 (C): CA 48.477 48.477 57.440 -8.963 RESID 14 (C): CB 36.836 36.836 30.271 6.565 RESID 14 (C): H 9.649 9.649 8.701 0.948 RESID 15 (K): N 130.816 130.816 124.563 6.253 RESID 15 (K): HA 4.948 4.948 5.749 -0.801 RESID 15 (K): CA 49.058 49.058 54.362 -5.304 RESID 15 (K): CB 29.013 29.013 35.797 -6.784 RESID 15 (K): H 8.650 8.650 8.241 0.409 RESID 16 (Y): N 126.576 126.576 118.832 7.744 RESID 16 (Y): HA 4.934 4.934 5.034 -0.100 RESID 16 (Y): CA 49.496 49.496 56.093 -6.597 RESID 16 (Y): CB 35.901 35.901 41.953 -6.052 RESID 16 (Y): H 8.995 8.995 7.976 1.019 RESID 17 (K): N 120.916 120.916 122.361 -1.445 RESID 17 (K): HA 4.403 4.403 4.279 0.124 RESID 17 (K): CA 49.190 49.190 55.247 -6.057 RESID 17 (K): CB 27.483 27.483 33.315 -5.832 RESID 17 (K): H 8.399 8.399 8.669 -0.270 RESID 18 (N): N 122.206 122.206 122.822 -0.616 RESID 18 (N): HA 4.019 4.019 4.677 -0.658 RESID 18 (N): CA 45.661 45.661 51.970 -6.309 RESID 18 (N): CB 32.624 32.624 39.484 -6.860 RESID 18 (N): H 7.735 7.735 8.214 -0.479 RESID 19 (S): N 113.607 113.607 115.132 -1.525 RESID 19 (S): HA 4.695 4.695 4.121 0.574 RESID 19 (S): CB 57.917 57.917 63.257 -5.340 RESID 19 (S): H 8.196 8.196 8.630 -0.434 RESID 20 (A): N 123.347 123.347 121.070 2.277 RESID 20 (A): HA 4.463 4.463 4.177 0.286 RESID 20 (A): CA 46.211 46.211 53.047 -6.836 RESID 20 (A): CB 13.533 13.533 18.608 -5.075 RESID 20 (A): H 7.409 7.409 7.976 -0.567 RESID 21 (G): N 107.557 107.557 105.255 2.302 RESID 21 (G): CA 40.148 40.148 45.088 -4.940 RESID 21 (G): H 8.162 8.162 7.606 0.556 RESID 22 (K): N 120.341 120.341 123.223 -2.882 RESID 22 (K): HA 4.327 4.327 4.305 0.022 RESID 22 (K): CA 49.030 49.030 55.578 -6.548 RESID 22 (K): CB 27.478 27.478 32.323 -4.845 RESID 22 (K): H 7.621 7.621 7.798 -0.177 RESID 23 (D): N 126.799 126.799 123.533 3.266 RESID 23 (D): HA 4.319 4.319 4.265 0.054 RESID 23 (D): CA 50.387 50.387 54.228 -3.841 RESID 23 (D): CB 35.424 35.424 41.006 -5.582 RESID 23 (D): H 8.636 8.636 8.455 0.181 RESID 24 (T): N 122.688 122.688 117.761 4.927 RESID 24 (T): HA 4.045 4.045 4.620 -0.575 RESID 24 (T): CA 56.539 56.539 60.878 -4.339 RESID 24 (T): CB 65.315 65.315 70.243 -4.928 RESID 24 (T): H 8.791 8.791 7.712 1.079 RESID 25 (F): N 122.187 122.187 127.473 -5.286 RESID 25 (F): CA 50.994 50.994 54.835 -3.841 RESID 25 (F): CB 36.591 36.591 40.661 -4.070 RESID 25 (F): H 8.316 8.316 8.212 0.104 RESID 26 (I): N 123.106 123.106 125.493 -2.387 RESID 26 (I): HA 4.626 4.626 4.500 0.126 RESID 26 (I): CA 54.386 54.386 59.766 -5.380 RESID 26 (I): CB 36.856 36.856 41.556 -4.700 RESID 26 (I): H 9.104 9.104 8.715 0.389 RESID 27 (K): N 127.012 127.012 127.257 -0.245 RESID 27 (K): HA 4.217 4.217 4.992 -0.775 RESID 27 (K): CA 52.551 52.551 55.459 -2.908 RESID 27 (K): CB 26.943 26.943 33.093 -6.149 RESID 27 (K): H 8.317 8.317 8.292 0.025 RESID 28 (C): N 119.357 119.357 122.861 -3.504 RESID 28 (C): HA 4.563 4.563 4.878 -0.315 RESID 28 (C): CA 51.307 51.307 56.639 -5.332 RESID 28 (C): CB 35.834 35.834 27.137 8.697 RESID 28 (C): H 8.402 8.402 8.912 -0.510 RESID 30 (K): N 116.694 116.694 116.801 -0.107 RESID 30 (K): HA 3.975 3.975 4.453 -0.478 RESID 30 (K): CA 50.889 50.889 55.602 -4.713 RESID 30 (K): CB 27.481 27.481 32.691 -5.210 RESID 30 (K): H 8.007 8.007 8.425 -0.418 RESID 31 (F): N 117.093 117.093 119.599 -2.506 RESID 31 (F): HA 4.502 4.502 4.604 -0.102 RESID 31 (F): CA 51.435 51.435 56.940 -5.505 RESID 31 (F): CB 34.981 34.981 40.599 -5.619 RESID 31 (F): H 6.453 6.453 7.622 -1.169 RESID 32 (D): N 121.556 121.556 120.885 0.671 RESID 32 (D): HA 4.159 4.159 4.373 -0.214 RESID 32 (D): CB 35.281 35.281 40.896 -5.615 RESID 32 (D): H 8.788 8.788 7.686 1.102 RESID 33 (N): N 113.280 113.280 116.761 -3.481 RESID 33 (N): HA 4.567 4.567 4.255 0.312 RESID 33 (N): CA 48.747 48.747 54.752 -6.005 RESID 33 (N): CB 32.172 32.172 37.975 -5.803 RESID 33 (N): H 8.446 8.446 8.623 -0.177 RESID 34 (K): N 117.362 117.362 116.574 0.788 RESID 34 (K): HA 4.846 4.846 4.453 0.393 RESID 34 (K): CA 49.909 49.909 55.283 -5.374 RESID 34 (K): CB 30.146 30.146 33.385 -3.239 RESID 34 (K): H 7.652 7.652 7.652 0.000 RESID 35 (K): N 116.833 116.833 118.995 -2.162 RESID 35 (K): HA 4.512 4.512 4.415 0.097 RESID 35 (K): CA 49.738 49.738 55.298 -5.560 RESID 35 (K): CB 28.136 28.136 33.017 -4.881 RESID 35 (K): H 6.918 6.918 7.696 -0.778 RESID 36 (C): N 117.631 117.631 122.144 -4.513 RESID 36 (C): HA 4.705 4.705 4.556 0.149 RESID 36 (C): CB 36.081 36.081 28.427 7.654 RESID 36 (C): H 8.542 8.542 8.443 0.099 RESID 37 (T): N 122.048 122.048 118.025 4.023 RESID 37 (T): HA 4.217 4.217 4.578 -0.361 RESID 37 (T): CA 57.923 57.923 59.788 -1.865 RESID 37 (T): H 10.132 10.132 8.232 1.900 RESID 38 (K): N 122.048 122.048 122.305 -0.257 RESID 38 (K): HA 4.156 4.156 4.068 0.088 RESID 38 (K): CA 51.249 51.249 57.603 -6.354 RESID 38 (K): CB 29.872 29.872 32.859 -2.987 RESID 38 (K): H 7.254 7.254 8.389 -1.135 RESID 39 (D): N 124.813 124.813 123.779 1.034 RESID 39 (D): HA 4.586 4.586 4.416 0.170 RESID 39 (D): CA 50.018 50.018 57.399 -7.381 RESID 39 (D): CB 34.753 34.753 40.521 -5.768 RESID 39 (D): H 8.785 8.785 8.330 0.455 RESID 40 (N): N 114.848 114.848 115.536 -0.688 RESID 40 (N): HA 4.270 4.270 4.551 -0.281 RESID 40 (N): CA 50.370 50.370 53.987 -3.617 RESID 40 (N): CB 31.527 31.527 38.543 -7.016 RESID 40 (N): H 9.453 9.453 8.467 0.986 RESID 41 (N): N 120.276 120.276 119.035 1.241 RESID 41 (N): HA 4.697 4.697 4.582 0.115 RESID 41 (N): CB 33.701 33.701 39.248 -5.547 RESID 41 (N): H 7.732 7.732 7.897 -0.165 RESID 42 (K): N 119.784 119.784 116.601 3.183 RESID 42 (K): HA 4.387 4.387 4.470 -0.083 RESID 42 (K): CA 51.924 51.924 55.541 -3.617 RESID 42 (K): CB 27.959 27.959 33.223 -5.264 RESID 42 (K): H 8.513 8.513 8.395 0.118 RESID 43 (C): N 114.096 114.096 120.859 -6.763 RESID 43 (C): HA 5.368 5.368 4.507 0.861 RESID 43 (C): CA 48.413 48.413 59.302 -10.889 RESID 43 (C): CB 44.569 44.569 27.334 17.235 RESID 43 (C): H 7.547 7.547 8.071 -0.524 RESID 44 (T): N 113.240 113.240 120.532 -7.292 RESID 44 (T): HA 5.245 5.245 4.592 0.653 RESID 44 (T): CA 54.725 54.725 60.487 -5.762 RESID 44 (T): CB 66.847 66.847 71.695 -4.848 RESID 44 (T): H 9.020 9.020 8.050 0.970 RESID 45 (V): N 121.946 121.946 121.796 0.150 RESID 45 (V): HA 4.508 4.508 4.568 -0.060 RESID 45 (V): CA 55.407 55.407 60.056 -4.649 RESID 45 (V): CB 30.598 30.598 32.327 -1.729 RESID 45 (V): H 8.583 8.583 8.214 0.369 RESID 46 (D): N 126.557 126.557 130.260 -3.703 RESID 46 (D): HA 5.266 5.266 5.014 0.252 RESID 46 (D): CA 46.780 46.780 53.812 -7.032 RESID 46 (D): CB 37.444 37.444 44.749 -7.305 RESID 46 (D): H 8.574 8.574 8.326 0.248 RESID 47 (T): N 114.542 114.542 110.164 4.378 RESID 47 (T): HA 4.168 4.168 4.478 -0.310 RESID 47 (T): CA 58.063 58.063 61.482 -3.419 RESID 47 (T): CB 63.665 63.665 69.625 -5.960 RESID 47 (T): H 9.049 9.049 8.270 0.779 RESID 48 (Y): N 123.857 123.857 121.920 1.937 RESID 48 (Y): HA 4.396 4.396 4.464 -0.068 RESID 48 (Y): CA 54.940 54.940 60.394 -5.454 RESID 48 (Y): CB 33.115 33.115 38.446 -5.331 RESID 48 (Y): H 8.829 8.829 8.072 0.757 RESID 49 (N): N 113.728 113.728 116.157 -2.429 RESID 49 (N): HA 4.495 4.495 4.688 -0.193 RESID 49 (N): CA 46.595 46.595 52.979 -6.384 RESID 49 (N): CB 33.140 33.140 38.522 -5.382 RESID 49 (N): H 7.480 7.480 8.183 -0.703 RESID 50 (N): N 117.093 117.093 114.921 2.172 RESID 50 (N): HA 4.216 4.216 4.420 -0.204 RESID 50 (N): CA 49.045 49.045 53.751 -4.706 RESID 50 (N): CB 31.642 31.642 37.305 -5.663 RESID 50 (N): H 7.916 7.916 7.936 -0.020 RESID 51 (A): N 121.083 121.083 120.475 0.608 RESID 51 (A): HA 4.408 4.408 4.356 0.052 RESID 51 (A): CA 47.083 47.083 52.382 -5.299 RESID 51 (A): CB 14.993 14.993 19.962 -4.968 RESID 51 (A): H 7.796 7.796 7.457 0.339 RESID 52 (V): N 125.472 125.472 120.555 4.917 RESID 52 (V): HA 4.917 4.917 4.188 0.729 RESID 52 (V): CA 55.289 55.289 61.193 -5.904 RESID 52 (V): CB 29.747 29.747 33.884 -4.137 RESID 52 (V): H 8.247 8.247 7.894 0.353 RESID 53 (D): N 125.852 125.852 125.506 0.346 RESID 53 (D): HA 4.934 4.934 4.930 0.004 RESID 53 (D): CA 47.703 47.703 53.731 -6.028 RESID 53 (D): CB 38.218 38.218 39.194 -0.976 RESID 53 (D): H 8.613 8.613 8.301 0.312 RESID 54 (C): N 122.530 122.530 120.716 1.814 RESID 54 (C): HA 4.726 4.726 4.590 0.136 RESID 54 (C): CA 50.854 50.854 58.896 -8.042 RESID 54 (C): CB 39.154 39.154 29.416 9.738 RESID 54 (C): H 8.621 8.621 8.204 0.417 N HA C CA CB H RESID 3 (Y): 6.113 0.092 ----- -5.919 -5.320 1.258 RESID 4 (T): 0.098 0.571 ----- -6.404 -4.039 0.170 RESID 5 (G): 3.892 ----- ----- -5.536 ----- 1.218 RESID 6 (K): 3.873 0.294 ----- -5.640 -3.161 0.379 RESID 7 (C): 0.314 0.732 ----- -8.674 9.560 1.038 RESID 8 (T): -3.621 -0.018 ----- -5.732 -4.846 0.504 RESID 9 (K): -2.323 -0.477 ----- -4.086 -3.595 -0.069 RESID 10 (S): 2.102 0.323 ----- ----- -6.948 1.760 RESID 11 (K): -1.631 -0.294 ----- -5.184 -5.756 -0.624 RESID 12 (N): 1.972 0.168 ----- -6.079 -5.503 -0.719 RESID 13 (E): 0.291 -0.256 ----- -5.168 -3.484 -0.424 RESID 14 (C): 1.075 -0.519 ----- -8.963 6.565 0.948 RESID 15 (K): 6.253 -0.801 ----- -5.304 -6.784 0.409 RESID 16 (Y): 7.744 -0.100 ----- -6.597 -6.052 1.019 RESID 17 (K): -1.445 0.124 ----- -6.057 -5.832 -0.270 RESID 18 (N): -0.616 -0.658 ----- -6.309 -6.860 -0.479 RESID 19 (S): -1.525 0.574 ----- ----- -5.340 -0.434 RESID 20 (A): 2.277 0.286 ----- -6.836 -5.075 -0.567 RESID 21 (G): 2.302 ----- ----- -4.940 ----- 0.556 RESID 22 (K): -2.882 0.022 ----- -6.548 -4.845 -0.177 RESID 23 (D): 3.266 0.054 ----- -3.841 -5.582 0.181 RESID 24 (T): 4.927 -0.575 ----- -4.339 -4.928 1.079 RESID 25 (F): -5.286 ----- ----- -3.841 -4.070 0.104 RESID 26 (I): -2.387 0.126 ----- -5.380 -4.700 0.389 RESID 27 (K): -0.245 -0.775 ----- -2.908 -6.149 0.025 RESID 28 (C): -3.504 -0.315 ----- -5.332 8.697 -0.510 RESID 30 (K): -0.107 -0.478 ----- -4.713 -5.210 -0.418 RESID 31 (F): -2.506 -0.102 ----- -5.505 -5.619 -1.169 RESID 32 (D): 0.671 -0.214 ----- ----- -5.615 1.102 RESID 33 (N): -3.481 0.312 ----- -6.005 -5.803 -0.177 RESID 34 (K): 0.788 0.393 ----- -5.374 -3.239 0.000 RESID 35 (K): -2.162 0.097 ----- -5.560 -4.881 -0.778 RESID 36 (C): -4.513 0.149 ----- ----- 7.654 0.099 RESID 37 (T): 4.023 -0.361 ----- -1.865 ----- 1.900 RESID 38 (K): -0.257 0.088 ----- -6.354 -2.987 -1.135 RESID 39 (D): 1.034 0.170 ----- -7.381 -5.768 0.455 RESID 40 (N): -0.688 -0.281 ----- -3.617 -7.016 0.986 RESID 41 (N): 1.241 0.115 ----- ----- -5.547 -0.165 RESID 42 (K): 3.183 -0.083 ----- -3.617 -5.264 0.118 RESID 43 (C): -6.763 0.861 ----- -10.889 17.235 -0.524 RESID 44 (T): -7.292 0.653 ----- -5.762 -4.848 0.970 RESID 45 (V): 0.150 -0.060 ----- -4.649 -1.729 0.369 RESID 46 (D): -3.703 0.252 ----- -7.032 -7.305 0.248 RESID 47 (T): 4.378 -0.310 ----- -3.419 -5.960 0.779 RESID 48 (Y): 1.937 -0.068 ----- -5.454 -5.331 0.757 RESID 49 (N): -2.429 -0.193 ----- -6.384 -5.382 -0.703 RESID 50 (N): 2.172 -0.204 ----- -4.706 -5.663 -0.020 RESID 51 (A): 0.608 0.052 ----- -5.299 -4.968 0.339 RESID 52 (V): 4.917 0.729 ----- -5.904 -4.137 0.353 RESID 53 (D): 0.346 0.004 ----- -6.028 -0.976 0.312 RESID 54 (C): 1.814 0.136 ----- -8.042 9.738 0.417 DATA CS_STAT_INFO N RMS: 3.303 ppm Count: 52 Average Difference: -0.197 +/- 3.329 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 53 Average Difference: -0.001 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.850 ppm Count: 46 Average Difference: 5.634 +/- 1.593 ppm DATA CS_STAT_INFO CB RMS: 6.131 ppm Count: 48 Average Difference: 3.181 +/- 5.297 ppm DATA CS_STAT_INFO HN RMS: 0.720 ppm Count: 52 Average Difference: -0.201 +/- 0.698 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.884 119.884 120.142 -0.258 RESID 2 (K): HA 4.693 4.693 4.918 -0.225 RESID 2 (K): H 8.204 8.204 8.682 -0.478 RESID 3 (Y): N 122.994 122.994 119.360 3.634 RESID 3 (Y): HA 4.840 4.840 4.738 0.102 RESID 3 (Y): CA 51.114 51.114 57.345 -6.231 RESID 3 (Y): CB 36.993 36.993 41.799 -4.806 RESID 3 (Y): H 8.958 8.958 8.601 0.357 RESID 4 (T): N 116.889 116.889 119.429 -2.540 RESID 4 (T): HA 5.047 5.047 4.479 0.568 RESID 4 (T): CA 56.171 56.171 62.873 -6.702 RESID 4 (T): CB 65.090 65.090 69.308 -4.218 RESID 4 (T): H 8.859 8.859 8.790 0.069 RESID 5 (G): N 115.377 115.377 112.072 3.305 RESID 5 (G): CA 39.452 39.452 44.037 -4.585 RESID 5 (G): H 9.107 9.107 7.927 1.180 RESID 6 (K): N 121.194 121.194 117.126 4.068 RESID 6 (K): HA 5.393 5.393 5.096 0.297 RESID 6 (K): CA 48.953 48.953 54.521 -5.568 RESID 6 (K): CB 32.341 32.341 35.493 -3.152 RESID 6 (K): H 8.391 8.391 7.863 0.528 RESID 7 (C): N 122.568 122.568 123.038 -0.470 RESID 7 (C): HA 6.350 6.350 5.452 0.898 RESID 7 (C): CA 47.748 47.748 56.778 -9.030 RESID 7 (C): CB 39.963 39.963 30.194 9.769 RESID 7 (C): H 9.802 9.802 8.740 1.062 RESID 8 (T): N 112.882 112.882 118.978 -6.096 RESID 8 (T): HA 4.715 4.715 4.639 0.076 RESID 8 (T): CA 54.652 54.652 60.778 -6.126 RESID 8 (T): CB 65.734 65.734 70.806 -5.072 RESID 8 (T): H 8.627 8.627 8.432 0.195 RESID 9 (K): N 127.151 127.151 129.399 -2.248 RESID 9 (K): HA 3.576 3.576 4.124 -0.548 RESID 9 (K): CA 54.539 54.539 58.191 -3.651 RESID 9 (K): CB 28.436 28.436 31.732 -3.296 RESID 9 (K): H 8.919 8.919 8.948 -0.029 RESID 10 (S): N 116.360 116.360 113.910 2.450 RESID 10 (S): HA 4.695 4.695 4.323 0.372 RESID 10 (S): CB 56.449 56.449 63.664 -7.215 RESID 10 (S): H 9.376 9.376 7.749 1.627 RESID 11 (K): N 116.973 116.973 118.278 -1.305 RESID 11 (K): HA 4.182 4.182 4.436 -0.254 RESID 11 (K): CA 50.660 50.660 55.803 -5.143 RESID 11 (K): CB 27.948 27.948 33.383 -5.434 RESID 11 (K): H 7.088 7.088 7.591 -0.503 RESID 12 (N): N 120.352 120.352 117.343 3.009 RESID 12 (N): HA 4.595 4.595 4.357 0.238 RESID 12 (N): CA 48.251 48.251 54.525 -6.274 RESID 12 (N): CB 31.875 31.875 37.426 -5.551 RESID 12 (N): H 7.592 7.592 8.249 -0.657 RESID 13 (E): N 114.681 114.681 113.636 1.045 RESID 13 (E): HA 4.886 4.886 5.077 -0.192 RESID 13 (E): CA 49.524 49.524 54.206 -4.683 RESID 13 (E): CB 29.867 29.867 34.117 -4.250 RESID 13 (E): H 7.234 7.234 7.648 -0.414 RESID 14 (C): N 123.347 123.347 119.309 4.038 RESID 14 (C): HA 4.647 4.647 5.230 -0.583 RESID 14 (C): CA 48.477 48.477 57.208 -8.731 RESID 14 (C): CB 36.836 36.836 30.457 6.379 RESID 14 (C): H 9.649 9.649 8.530 1.119 RESID 15 (K): N 130.816 130.816 126.330 4.486 RESID 15 (K): HA 4.948 4.948 5.620 -0.672 RESID 15 (K): CA 49.058 49.058 54.749 -5.691 RESID 15 (K): CB 29.013 29.013 35.343 -6.330 RESID 15 (K): H 8.650 8.650 8.794 -0.144 RESID 16 (Y): N 126.576 126.576 121.532 5.044 RESID 16 (Y): HA 4.934 4.934 4.856 0.078 RESID 16 (Y): CA 49.496 49.496 56.569 -7.074 RESID 16 (Y): CB 35.901 35.901 40.787 -4.886 RESID 16 (Y): H 8.995 8.995 8.012 0.983 RESID 17 (K): N 120.916 120.916 122.295 -1.379 RESID 17 (K): HA 4.403 4.403 4.156 0.247 RESID 17 (K): CA 49.190 49.190 55.713 -6.523 RESID 17 (K): CB 27.483 27.483 33.099 -5.615 RESID 17 (K): H 8.399 8.399 8.762 -0.363 RESID 18 (N): N 122.206 122.206 120.562 1.644 RESID 18 (N): HA 4.019 4.019 4.545 -0.526 RESID 18 (N): CA 45.661 45.661 51.727 -6.066 RESID 18 (N): CB 32.624 32.624 39.907 -7.283 RESID 18 (N): H 7.735 7.735 8.219 -0.484 RESID 19 (S): N 113.607 113.607 115.514 -1.907 RESID 19 (S): HA 4.695 4.695 4.127 0.568 RESID 19 (S): CB 57.917 57.917 63.264 -5.348 RESID 19 (S): H 8.196 8.196 8.616 -0.420 RESID 20 (A): N 123.347 123.347 120.923 2.424 RESID 20 (A): HA 4.463 4.463 4.156 0.307 RESID 20 (A): CA 46.211 46.211 52.972 -6.761 RESID 20 (A): CB 13.533 13.533 18.578 -5.045 RESID 20 (A): H 7.409 7.409 7.979 -0.570 RESID 21 (G): N 107.557 107.557 104.961 2.596 RESID 21 (G): CA 40.148 40.148 44.860 -4.712 RESID 21 (G): H 8.162 8.162 7.589 0.573 RESID 22 (K): N 120.341 120.341 122.600 -2.259 RESID 22 (K): HA 4.327 4.327 4.354 -0.027 RESID 22 (K): CA 49.030 49.030 55.673 -6.644 RESID 22 (K): CB 27.478 27.478 32.607 -5.129 RESID 22 (K): H 7.621 7.621 7.731 -0.110 RESID 23 (D): N 126.799 126.799 126.305 0.494 RESID 23 (D): HA 4.319 4.319 4.381 -0.062 RESID 23 (D): CA 50.387 50.387 55.283 -4.896 RESID 23 (D): CB 35.424 35.424 40.995 -5.571 RESID 23 (D): H 8.636 8.636 8.430 0.206 RESID 24 (T): N 122.688 122.688 117.942 4.746 RESID 24 (T): HA 4.045 4.045 4.625 -0.580 RESID 24 (T): CA 56.539 56.539 60.933 -4.394 RESID 24 (T): CB 65.315 65.315 70.034 -4.719 RESID 24 (T): H 8.791 8.791 7.880 0.911 RESID 25 (F): N 122.187 122.187 124.159 -1.972 RESID 25 (F): CA 50.994 50.994 54.894 -3.900 RESID 25 (F): CB 36.591 36.591 41.849 -5.258 RESID 25 (F): H 8.316 8.316 7.918 0.398 RESID 26 (I): N 123.106 123.106 123.122 -0.016 RESID 26 (I): HA 4.626 4.626 4.527 0.099 RESID 26 (I): CA 54.386 54.386 60.722 -6.336 RESID 26 (I): CB 36.856 36.856 41.952 -5.096 RESID 26 (I): H 9.104 9.104 8.487 0.617 RESID 27 (K): N 127.012 127.012 127.662 -0.650 RESID 27 (K): HA 4.217 4.217 4.709 -0.492 RESID 27 (K): CA 52.551 52.551 55.946 -3.395 RESID 27 (K): CB 26.943 26.943 32.990 -6.047 RESID 27 (K): H 8.317 8.317 8.291 0.026 RESID 28 (C): N 119.357 119.357 122.795 -3.438 RESID 28 (C): HA 4.563 4.563 4.953 -0.390 RESID 28 (C): CA 51.307 51.307 56.485 -5.178 RESID 28 (C): CB 35.834 35.834 27.552 8.282 RESID 28 (C): H 8.402 8.402 8.914 -0.512 RESID 30 (K): N 116.694 116.694 117.096 -0.402 RESID 30 (K): HA 3.975 3.975 4.447 -0.472 RESID 30 (K): CA 50.889 50.889 55.477 -4.588 RESID 30 (K): CB 27.481 27.481 32.929 -5.448 RESID 30 (K): H 8.007 8.007 8.379 -0.372 RESID 31 (F): N 117.093 117.093 119.134 -2.041 RESID 31 (F): HA 4.502 4.502 4.533 -0.031 RESID 31 (F): CA 51.435 51.435 57.639 -6.204 RESID 31 (F): CB 34.981 34.981 41.218 -6.237 RESID 31 (F): H 6.453 6.453 7.710 -1.257 RESID 32 (D): N 121.556 121.556 121.066 0.490 RESID 32 (D): HA 4.159 4.159 4.338 -0.179 RESID 32 (D): CB 35.281 35.281 40.956 -5.675 RESID 32 (D): H 8.788 8.788 7.695 1.093 RESID 33 (N): N 113.280 113.280 117.155 -3.875 RESID 33 (N): HA 4.567 4.567 4.264 0.303 RESID 33 (N): CA 48.747 48.747 54.792 -6.045 RESID 33 (N): CB 32.172 32.172 38.017 -5.845 RESID 33 (N): H 8.446 8.446 8.627 -0.181 RESID 34 (K): N 117.362 117.362 116.140 1.222 RESID 34 (K): HA 4.846 4.846 4.487 0.359 RESID 34 (K): CA 49.909 49.909 55.354 -5.445 RESID 34 (K): CB 30.146 30.146 33.245 -3.099 RESID 34 (K): H 7.652 7.652 7.703 -0.051 RESID 35 (K): N 116.833 116.833 118.417 -1.584 RESID 35 (K): HA 4.512 4.512 4.444 0.068 RESID 35 (K): CA 49.738 49.738 55.672 -5.934 RESID 35 (K): CB 28.136 28.136 33.709 -5.573 RESID 35 (K): H 6.918 6.918 7.653 -0.735 RESID 36 (C): N 117.631 117.631 121.587 -3.956 RESID 36 (C): HA 4.705 4.705 4.812 -0.107 RESID 36 (C): CB 36.081 36.081 29.140 6.941 RESID 36 (C): H 8.542 8.542 8.777 -0.235 RESID 37 (T): N 122.048 122.048 120.081 1.967 RESID 37 (T): HA 4.217 4.217 4.686 -0.469 RESID 37 (T): CA 57.923 57.923 60.681 -2.759 RESID 37 (T): H 10.132 10.132 8.133 1.999 RESID 38 (K): N 122.048 122.048 121.631 0.417 RESID 38 (K): HA 4.156 4.156 4.103 0.053 RESID 38 (K): CA 51.249 51.249 57.336 -6.087 RESID 38 (K): CB 29.872 29.872 33.383 -3.510 RESID 38 (K): H 7.254 7.254 8.454 -1.200 RESID 39 (D): N 124.813 124.813 121.367 3.446 RESID 39 (D): HA 4.586 4.586 4.462 0.124 RESID 39 (D): CA 50.018 50.018 57.891 -7.873 RESID 39 (D): CB 34.753 34.753 40.607 -5.854 RESID 39 (D): H 8.785 8.785 8.751 0.034 RESID 40 (N): N 114.848 114.848 117.621 -2.773 RESID 40 (N): HA 4.270 4.270 4.626 -0.356 RESID 40 (N): CA 50.370 50.370 53.676 -3.306 RESID 40 (N): CB 31.527 31.527 38.388 -6.861 RESID 40 (N): H 9.453 9.453 8.211 1.242 RESID 41 (N): N 120.276 120.276 119.145 1.131 RESID 41 (N): HA 4.697 4.697 4.502 0.195 RESID 41 (N): CB 33.701 33.701 39.023 -5.322 RESID 41 (N): H 7.732 7.732 8.015 -0.283 RESID 42 (K): N 119.784 119.784 115.326 4.458 RESID 42 (K): HA 4.387 4.387 4.430 -0.043 RESID 42 (K): CA 51.924 51.924 55.642 -3.719 RESID 42 (K): CB 27.959 27.959 33.415 -5.456 RESID 42 (K): H 8.513 8.513 8.262 0.251 RESID 43 (C): N 114.096 114.096 120.234 -6.138 RESID 43 (C): HA 5.368 5.368 4.488 0.880 RESID 43 (C): CA 48.413 48.413 59.778 -11.365 RESID 43 (C): CB 44.569 44.569 27.407 17.162 RESID 43 (C): H 7.547 7.547 8.230 -0.683 RESID 44 (T): N 113.240 113.240 121.531 -8.291 RESID 44 (T): HA 5.245 5.245 4.491 0.754 RESID 44 (T): CA 54.725 54.725 60.334 -5.609 RESID 44 (T): CB 66.847 66.847 71.518 -4.671 RESID 44 (T): H 9.020 9.020 8.088 0.932 RESID 45 (V): N 121.946 121.946 121.481 0.465 RESID 45 (V): HA 4.508 4.508 4.563 -0.055 RESID 45 (V): CA 55.407 55.407 60.731 -5.324 RESID 45 (V): CB 30.598 30.598 32.864 -2.266 RESID 45 (V): H 8.583 8.583 8.105 0.478 RESID 46 (D): N 126.557 126.557 129.470 -2.913 RESID 46 (D): HA 5.266 5.266 5.070 0.196 RESID 46 (D): CA 46.780 46.780 53.737 -6.957 RESID 46 (D): CB 37.444 37.444 44.295 -6.851 RESID 46 (D): H 8.574 8.574 8.251 0.323 RESID 47 (T): N 114.542 114.542 114.713 -0.171 RESID 47 (T): HA 4.168 4.168 4.446 -0.278 RESID 47 (T): CA 58.063 58.063 61.627 -3.563 RESID 47 (T): CB 63.665 63.665 69.262 -5.597 RESID 47 (T): H 9.049 9.049 8.400 0.649 RESID 48 (Y): N 123.857 123.857 121.687 2.170 RESID 48 (Y): HA 4.396 4.396 4.440 -0.044 RESID 48 (Y): CA 54.940 54.940 59.916 -4.976 RESID 48 (Y): CB 33.115 33.115 38.699 -5.584 RESID 48 (Y): H 8.829 8.829 8.059 0.770 RESID 49 (N): N 113.728 113.728 115.991 -2.263 RESID 49 (N): HA 4.495 4.495 4.816 -0.321 RESID 49 (N): CA 46.595 46.595 52.937 -6.342 RESID 49 (N): CB 33.140 33.140 37.525 -4.385 RESID 49 (N): H 7.480 7.480 8.363 -0.883 RESID 50 (N): N 117.093 117.093 114.138 2.955 RESID 50 (N): HA 4.216 4.216 4.296 -0.080 RESID 50 (N): CA 49.045 49.045 54.309 -5.264 RESID 50 (N): CB 31.642 31.642 36.555 -4.913 RESID 50 (N): H 7.916 7.916 7.718 0.198 RESID 51 (A): N 121.083 121.083 120.728 0.355 RESID 51 (A): HA 4.408 4.408 4.568 -0.160 RESID 51 (A): CA 47.083 47.083 51.363 -4.280 RESID 51 (A): CB 14.993 14.993 21.308 -6.315 RESID 51 (A): H 7.796 7.796 7.362 0.434 RESID 52 (V): N 125.472 125.472 120.664 4.808 RESID 52 (V): HA 4.917 4.917 4.103 0.814 RESID 52 (V): CA 55.289 55.289 61.695 -6.406 RESID 52 (V): CB 29.747 29.747 32.859 -3.112 RESID 52 (V): H 8.247 8.247 8.055 0.192 RESID 53 (D): N 125.852 125.852 124.080 1.772 RESID 53 (D): HA 4.934 4.934 4.853 0.081 RESID 53 (D): CA 47.703 47.703 53.733 -6.030 RESID 53 (D): CB 38.218 38.218 39.310 -1.092 RESID 53 (D): H 8.613 8.613 8.341 0.272 RESID 54 (C): N 122.530 122.530 121.306 1.224 RESID 54 (C): HA 4.726 4.726 4.604 0.122 RESID 54 (C): CA 50.854 50.854 58.834 -7.980 RESID 54 (C): CB 39.154 39.154 28.920 10.234 RESID 54 (C): H 8.621 8.621 8.151 0.470 N HA C CA CB H RESID 3 (Y): 3.634 0.102 ----- -6.231 -4.806 0.357 RESID 4 (T): -2.540 0.568 ----- -6.702 -4.218 0.069 RESID 5 (G): 3.305 ----- ----- -4.585 ----- 1.180 RESID 6 (K): 4.068 0.297 ----- -5.568 -3.152 0.528 RESID 7 (C): -0.470 0.898 ----- -9.030 9.769 1.062 RESID 8 (T): -6.096 0.076 ----- -6.126 -5.072 0.195 RESID 9 (K): -2.248 -0.548 ----- -3.651 -3.296 -0.029 RESID 10 (S): 2.450 0.372 ----- ----- -7.215 1.627 RESID 11 (K): -1.305 -0.254 ----- -5.143 -5.434 -0.503 RESID 12 (N): 3.009 0.238 ----- -6.274 -5.551 -0.657 RESID 13 (E): 1.045 -0.192 ----- -4.683 -4.250 -0.414 RESID 14 (C): 4.038 -0.583 ----- -8.731 6.379 1.119 RESID 15 (K): 4.486 -0.672 ----- -5.691 -6.330 -0.144 RESID 16 (Y): 5.044 0.078 ----- -7.074 -4.886 0.983 RESID 17 (K): -1.379 0.247 ----- -6.523 -5.615 -0.363 RESID 18 (N): 1.644 -0.526 ----- -6.066 -7.283 -0.484 RESID 19 (S): -1.907 0.568 ----- ----- -5.348 -0.420 RESID 20 (A): 2.424 0.307 ----- -6.761 -5.045 -0.570 RESID 21 (G): 2.596 ----- ----- -4.712 ----- 0.573 RESID 22 (K): -2.259 -0.027 ----- -6.644 -5.129 -0.110 RESID 23 (D): 0.494 -0.062 ----- -4.896 -5.571 0.206 RESID 24 (T): 4.746 -0.580 ----- -4.394 -4.719 0.911 RESID 25 (F): -1.972 ----- ----- -3.900 -5.258 0.398 RESID 26 (I): -0.016 0.099 ----- -6.336 -5.096 0.617 RESID 27 (K): -0.650 -0.492 ----- -3.395 -6.047 0.026 RESID 28 (C): -3.438 -0.390 ----- -5.178 8.282 -0.512 RESID 30 (K): -0.402 -0.472 ----- -4.588 -5.448 -0.372 RESID 31 (F): -2.041 -0.031 ----- -6.204 -6.237 -1.257 RESID 32 (D): 0.490 -0.179 ----- ----- -5.675 1.093 RESID 33 (N): -3.875 0.303 ----- -6.045 -5.845 -0.181 RESID 34 (K): 1.222 0.359 ----- -5.445 -3.099 -0.051 RESID 35 (K): -1.584 0.068 ----- -5.934 -5.573 -0.735 RESID 36 (C): -3.956 -0.107 ----- ----- 6.941 -0.235 RESID 37 (T): 1.967 -0.469 ----- -2.759 ----- 1.999 RESID 38 (K): 0.417 0.053 ----- -6.087 -3.510 -1.200 RESID 39 (D): 3.446 0.124 ----- -7.873 -5.854 0.034 RESID 40 (N): -2.773 -0.356 ----- -3.306 -6.861 1.242 RESID 41 (N): 1.131 0.195 ----- ----- -5.322 -0.283 RESID 42 (K): 4.458 -0.043 ----- -3.719 -5.456 0.251 RESID 43 (C): -6.138 0.880 ----- -11.365 17.162 -0.683 RESID 44 (T): -8.291 0.754 ----- -5.609 -4.671 0.932 RESID 45 (V): 0.465 -0.055 ----- -5.324 -2.266 0.478 RESID 46 (D): -2.913 0.196 ----- -6.957 -6.851 0.323 RESID 47 (T): -0.171 -0.278 ----- -3.563 -5.597 0.649 RESID 48 (Y): 2.170 -0.044 ----- -4.976 -5.584 0.770 RESID 49 (N): -2.263 -0.321 ----- -6.342 -4.385 -0.883 RESID 50 (N): 2.955 -0.080 ----- -5.264 -4.913 0.198 RESID 51 (A): 0.355 -0.160 ----- -4.280 -6.315 0.434 RESID 52 (V): 4.808 0.814 ----- -6.406 -3.112 0.192 RESID 53 (D): 1.772 0.081 ----- -6.030 -1.092 0.272 RESID 54 (C): 1.224 0.122 ----- -7.980 10.234 0.470 DATA CS_STAT_INFO N RMS: 3.038 ppm Count: 52 Average Difference: -0.210 +/- 3.060 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 53 Average Difference: -0.004 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.966 ppm Count: 46 Average Difference: 5.747 +/- 1.621 ppm DATA CS_STAT_INFO CB RMS: 6.124 ppm Count: 48 Average Difference: 3.213 +/- 5.269 ppm DATA CS_STAT_INFO HN RMS: 0.714 ppm Count: 52 Average Difference: -0.166 +/- 0.701 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.884 119.884 120.373 -0.489 RESID 2 (K): HA 4.693 4.693 4.832 -0.139 RESID 2 (K): H 8.204 8.204 8.131 0.073 RESID 3 (Y): N 122.994 122.994 120.212 2.782 RESID 3 (Y): HA 4.840 4.840 4.719 0.121 RESID 3 (Y): CA 51.114 51.114 57.736 -6.622 RESID 3 (Y): CB 36.993 36.993 41.513 -4.520 RESID 3 (Y): H 8.958 8.958 8.504 0.454 RESID 4 (T): N 116.889 116.889 119.028 -2.139 RESID 4 (T): HA 5.047 5.047 4.496 0.551 RESID 4 (T): CA 56.171 56.171 62.580 -6.409 RESID 4 (T): CB 65.090 65.090 69.540 -4.450 RESID 4 (T): H 8.859 8.859 8.582 0.277 RESID 5 (G): N 115.377 115.377 112.163 3.214 RESID 5 (G): CA 39.452 39.452 44.192 -4.740 RESID 5 (G): H 9.107 9.107 7.916 1.191 RESID 6 (K): N 121.194 121.194 117.454 3.740 RESID 6 (K): HA 5.393 5.393 5.058 0.335 RESID 6 (K): CA 48.953 48.953 53.923 -4.970 RESID 6 (K): CB 32.341 32.341 34.862 -2.521 RESID 6 (K): H 8.391 8.391 7.929 0.462 RESID 7 (C): N 122.568 122.568 122.850 -0.282 RESID 7 (C): HA 6.350 6.350 5.483 0.867 RESID 7 (C): CA 47.748 47.748 56.828 -9.080 RESID 7 (C): CB 39.963 39.963 30.403 9.560 RESID 7 (C): H 9.802 9.802 8.721 1.081 RESID 8 (T): N 112.882 112.882 119.158 -6.276 RESID 8 (T): HA 4.715 4.715 4.646 0.069 RESID 8 (T): CA 54.652 54.652 60.334 -5.682 RESID 8 (T): CB 65.734 65.734 70.225 -4.491 RESID 8 (T): H 8.627 8.627 8.411 0.216 RESID 9 (K): N 127.151 127.151 128.999 -1.848 RESID 9 (K): HA 3.576 3.576 4.080 -0.504 RESID 9 (K): CA 54.539 54.539 58.574 -4.035 RESID 9 (K): CB 28.436 28.436 32.026 -3.590 RESID 9 (K): H 8.919 8.919 8.918 0.001 RESID 10 (S): N 116.360 116.360 114.011 2.349 RESID 10 (S): HA 4.695 4.695 4.311 0.384 RESID 10 (S): CB 56.449 56.449 63.557 -7.108 RESID 10 (S): H 9.376 9.376 7.686 1.690 RESID 11 (K): N 116.973 116.973 117.982 -1.009 RESID 11 (K): HA 4.182 4.182 4.442 -0.260 RESID 11 (K): CA 50.660 50.660 55.872 -5.212 RESID 11 (K): CB 27.948 27.948 33.456 -5.508 RESID 11 (K): H 7.088 7.088 7.517 -0.429 RESID 12 (N): N 120.352 120.352 117.355 2.997 RESID 12 (N): HA 4.595 4.595 4.360 0.235 RESID 12 (N): CA 48.251 48.251 54.448 -6.197 RESID 12 (N): CB 31.875 31.875 37.386 -5.511 RESID 12 (N): H 7.592 7.592 8.277 -0.685 RESID 13 (E): N 114.681 114.681 113.511 1.170 RESID 13 (E): HA 4.886 4.886 5.171 -0.285 RESID 13 (E): CA 49.524 49.524 54.238 -4.714 RESID 13 (E): CB 29.867 29.867 34.166 -4.299 RESID 13 (E): H 7.234 7.234 7.649 -0.415 RESID 14 (C): N 123.347 123.347 119.357 3.990 RESID 14 (C): HA 4.647 4.647 5.248 -0.601 RESID 14 (C): CA 48.477 48.477 57.120 -8.643 RESID 14 (C): CB 36.836 36.836 30.686 6.150 RESID 14 (C): H 9.649 9.649 8.603 1.046 RESID 15 (K): N 130.816 130.816 125.554 5.262 RESID 15 (K): HA 4.948 4.948 5.596 -0.648 RESID 15 (K): CA 49.058 49.058 54.757 -5.699 RESID 15 (K): CB 29.013 29.013 35.489 -6.476 RESID 15 (K): H 8.650 8.650 8.751 -0.101 RESID 16 (Y): N 126.576 126.576 122.537 4.039 RESID 16 (Y): HA 4.934 4.934 4.868 0.066 RESID 16 (Y): CA 49.496 49.496 56.230 -6.734 RESID 16 (Y): CB 35.901 35.901 40.534 -4.633 RESID 16 (Y): H 8.995 8.995 8.058 0.937 RESID 17 (K): N 120.916 120.916 122.322 -1.406 RESID 17 (K): HA 4.403 4.403 4.227 0.176 RESID 17 (K): CA 49.190 49.190 55.319 -6.129 RESID 17 (K): CB 27.483 27.483 32.893 -5.410 RESID 17 (K): H 8.399 8.399 8.719 -0.320 RESID 18 (N): N 122.206 122.206 120.152 2.054 RESID 18 (N): HA 4.019 4.019 4.561 -0.542 RESID 18 (N): CA 45.661 45.661 51.532 -5.871 RESID 18 (N): CB 32.624 32.624 39.979 -7.355 RESID 18 (N): H 7.735 7.735 8.209 -0.474 RESID 19 (S): N 113.607 113.607 115.867 -2.260 RESID 19 (S): HA 4.695 4.695 4.142 0.553 RESID 19 (S): CB 57.917 57.917 63.255 -5.338 RESID 19 (S): H 8.196 8.196 8.644 -0.448 RESID 20 (A): N 123.347 123.347 121.131 2.216 RESID 20 (A): HA 4.463 4.463 4.148 0.315 RESID 20 (A): CA 46.211 46.211 53.038 -6.827 RESID 20 (A): CB 13.533 13.533 18.808 -5.275 RESID 20 (A): H 7.409 7.409 7.994 -0.585 RESID 21 (G): N 107.557 107.557 105.160 2.397 RESID 21 (G): CA 40.148 40.148 44.899 -4.751 RESID 21 (G): H 8.162 8.162 7.617 0.545 RESID 22 (K): N 120.341 120.341 123.332 -2.991 RESID 22 (K): HA 4.327 4.327 4.358 -0.031 RESID 22 (K): CA 49.030 49.030 55.774 -6.744 RESID 22 (K): CB 27.478 27.478 32.560 -5.082 RESID 22 (K): H 7.621 7.621 7.779 -0.158 RESID 23 (D): N 126.799 126.799 125.193 1.606 RESID 23 (D): HA 4.319 4.319 4.373 -0.054 RESID 23 (D): CA 50.387 50.387 54.489 -4.102 RESID 23 (D): CB 35.424 35.424 40.779 -5.355 RESID 23 (D): H 8.636 8.636 8.424 0.212 RESID 24 (T): N 122.688 122.688 117.330 5.358 RESID 24 (T): HA 4.045 4.045 4.647 -0.602 RESID 24 (T): CA 56.539 56.539 61.316 -4.777 RESID 24 (T): CB 65.315 65.315 70.648 -5.333 RESID 24 (T): H 8.791 8.791 7.921 0.870 RESID 25 (F): N 122.187 122.187 124.984 -2.797 RESID 25 (F): CA 50.994 50.994 54.911 -3.917 RESID 25 (F): CB 36.591 36.591 42.086 -5.495 RESID 25 (F): H 8.316 8.316 7.923 0.393 RESID 26 (I): N 123.106 123.106 123.421 -0.315 RESID 26 (I): HA 4.626 4.626 4.483 0.143 RESID 26 (I): CA 54.386 54.386 60.781 -6.395 RESID 26 (I): CB 36.856 36.856 42.190 -5.334 RESID 26 (I): H 9.104 9.104 8.668 0.436 RESID 27 (K): N 127.012 127.012 127.833 -0.821 RESID 27 (K): HA 4.217 4.217 4.728 -0.511 RESID 27 (K): CA 52.551 52.551 56.612 -4.061 RESID 27 (K): CB 26.943 26.943 33.352 -6.409 RESID 27 (K): H 8.317 8.317 8.414 -0.097 RESID 28 (C): N 119.357 119.357 123.680 -4.323 RESID 28 (C): HA 4.563 4.563 4.936 -0.373 RESID 28 (C): CA 51.307 51.307 56.239 -4.931 RESID 28 (C): CB 35.834 35.834 27.396 8.438 RESID 28 (C): H 8.402 8.402 8.852 -0.450 RESID 30 (K): N 116.694 116.694 116.552 0.142 RESID 30 (K): HA 3.975 3.975 4.472 -0.497 RESID 30 (K): CA 50.889 50.889 55.537 -4.648 RESID 30 (K): CB 27.481 27.481 32.575 -5.094 RESID 30 (K): H 8.007 8.007 8.450 -0.443 RESID 31 (F): N 117.093 117.093 120.066 -2.973 RESID 31 (F): HA 4.502 4.502 4.611 -0.109 RESID 31 (F): CA 51.435 51.435 56.866 -5.431 RESID 31 (F): CB 34.981 34.981 40.581 -5.600 RESID 31 (F): H 6.453 6.453 7.632 -1.179 RESID 32 (D): N 121.556 121.556 120.998 0.558 RESID 32 (D): HA 4.159 4.159 4.353 -0.194 RESID 32 (D): CB 35.281 35.281 40.914 -5.633 RESID 32 (D): H 8.788 8.788 7.686 1.102 RESID 33 (N): N 113.280 113.280 116.886 -3.606 RESID 33 (N): HA 4.567 4.567 4.253 0.314 RESID 33 (N): CA 48.747 48.747 54.770 -6.022 RESID 33 (N): CB 32.172 32.172 37.995 -5.823 RESID 33 (N): H 8.446 8.446 8.626 -0.180 RESID 34 (K): N 117.362 117.362 116.512 0.850 RESID 34 (K): HA 4.846 4.846 4.476 0.370 RESID 34 (K): CA 49.909 49.909 55.465 -5.556 RESID 34 (K): CB 30.146 30.146 33.528 -3.382 RESID 34 (K): H 7.652 7.652 7.658 -0.006 RESID 35 (K): N 116.833 116.833 118.338 -1.505 RESID 35 (K): HA 4.512 4.512 4.433 0.079 RESID 35 (K): CA 49.738 49.738 55.735 -5.997 RESID 35 (K): CB 28.136 28.136 33.581 -5.444 RESID 35 (K): H 6.918 6.918 7.638 -0.720 RESID 36 (C): N 117.631 117.631 121.942 -4.311 RESID 36 (C): HA 4.705 4.705 4.700 0.005 RESID 36 (C): CB 36.081 36.081 28.429 7.652 RESID 36 (C): H 8.542 8.542 8.737 -0.195 RESID 37 (T): N 122.048 122.048 120.352 1.696 RESID 37 (T): HA 4.217 4.217 4.544 -0.327 RESID 37 (T): CA 57.923 57.923 60.335 -2.412 RESID 37 (T): H 10.132 10.132 8.074 2.058 RESID 38 (K): N 122.048 122.048 120.837 1.211 RESID 38 (K): HA 4.156 4.156 4.073 0.083 RESID 38 (K): CA 51.249 51.249 57.893 -6.644 RESID 38 (K): CB 29.872 29.872 33.147 -3.275 RESID 38 (K): H 7.254 7.254 8.346 -1.092 RESID 39 (D): N 124.813 124.813 120.612 4.201 RESID 39 (D): HA 4.586 4.586 4.489 0.097 RESID 39 (D): CA 50.018 50.018 57.485 -7.467 RESID 39 (D): CB 34.753 34.753 40.828 -6.075 RESID 39 (D): H 8.785 8.785 8.636 0.149 RESID 40 (N): N 114.848 114.848 116.807 -1.959 RESID 40 (N): HA 4.270 4.270 4.613 -0.343 RESID 40 (N): CA 50.370 50.370 53.891 -3.521 RESID 40 (N): CB 31.527 31.527 38.405 -6.878 RESID 40 (N): H 9.453 9.453 8.168 1.285 RESID 41 (N): N 120.276 120.276 119.213 1.063 RESID 41 (N): HA 4.697 4.697 4.513 0.184 RESID 41 (N): CB 33.701 33.701 39.035 -5.334 RESID 41 (N): H 7.732 7.732 7.986 -0.254 RESID 42 (K): N 119.784 119.784 115.553 4.231 RESID 42 (K): HA 4.387 4.387 4.467 -0.080 RESID 42 (K): CA 51.924 51.924 55.609 -3.685 RESID 42 (K): CB 27.959 27.959 33.386 -5.427 RESID 42 (K): H 8.513 8.513 8.556 -0.043 RESID 43 (C): N 114.096 114.096 120.525 -6.429 RESID 43 (C): HA 5.368 5.368 4.531 0.837 RESID 43 (C): CA 48.413 48.413 59.542 -11.129 RESID 43 (C): CB 44.569 44.569 27.711 16.858 RESID 43 (C): H 7.547 7.547 8.205 -0.658 RESID 44 (T): N 113.240 113.240 121.342 -8.102 RESID 44 (T): HA 5.245 5.245 4.435 0.810 RESID 44 (T): CA 54.725 54.725 60.332 -5.607 RESID 44 (T): CB 66.847 66.847 71.510 -4.663 RESID 44 (T): H 9.020 9.020 8.097 0.923 RESID 45 (V): N 121.946 121.946 121.660 0.286 RESID 45 (V): HA 4.508 4.508 4.478 0.030 RESID 45 (V): CA 55.407 55.407 60.647 -5.240 RESID 45 (V): CB 30.598 30.598 32.192 -1.594 RESID 45 (V): H 8.583 8.583 8.165 0.418 RESID 46 (D): N 126.557 126.557 129.975 -3.418 RESID 46 (D): HA 5.266 5.266 5.005 0.261 RESID 46 (D): CA 46.780 46.780 53.331 -6.551 RESID 46 (D): CB 37.444 37.444 44.690 -7.246 RESID 46 (D): H 8.574 8.574 8.309 0.265 RESID 47 (T): N 114.542 114.542 110.200 4.342 RESID 47 (T): HA 4.168 4.168 4.499 -0.331 RESID 47 (T): CA 58.063 58.063 61.613 -3.550 RESID 47 (T): CB 63.665 63.665 69.505 -5.840 RESID 47 (T): H 9.049 9.049 8.174 0.875 RESID 48 (Y): N 123.857 123.857 122.164 1.693 RESID 48 (Y): HA 4.396 4.396 4.481 -0.085 RESID 48 (Y): CA 54.940 54.940 60.181 -5.240 RESID 48 (Y): CB 33.115 33.115 38.383 -5.268 RESID 48 (Y): H 8.829 8.829 8.005 0.824 RESID 49 (N): N 113.728 113.728 116.157 -2.429 RESID 49 (N): HA 4.495 4.495 4.739 -0.244 RESID 49 (N): CA 46.595 46.595 53.049 -6.454 RESID 49 (N): CB 33.140 33.140 38.680 -5.540 RESID 49 (N): H 7.480 7.480 8.341 -0.861 RESID 50 (N): N 117.093 117.093 114.628 2.465 RESID 50 (N): HA 4.216 4.216 4.461 -0.245 RESID 50 (N): CA 49.045 49.045 53.810 -4.765 RESID 50 (N): CB 31.642 31.642 37.943 -6.301 RESID 50 (N): H 7.916 7.916 7.836 0.080 RESID 51 (A): N 121.083 121.083 121.102 -0.019 RESID 51 (A): HA 4.408 4.408 4.346 0.062 RESID 51 (A): CA 47.083 47.083 52.232 -5.149 RESID 51 (A): CB 14.993 14.993 19.896 -4.903 RESID 51 (A): H 7.796 7.796 7.702 0.094 RESID 52 (V): N 125.472 125.472 120.433 5.039 RESID 52 (V): HA 4.917 4.917 4.176 0.741 RESID 52 (V): CA 55.289 55.289 61.164 -5.875 RESID 52 (V): CB 29.747 29.747 33.798 -4.051 RESID 52 (V): H 8.247 8.247 8.050 0.197 RESID 53 (D): N 125.852 125.852 125.767 0.085 RESID 53 (D): HA 4.934 4.934 4.882 0.052 RESID 53 (D): CA 47.703 47.703 53.673 -5.971 RESID 53 (D): CB 38.218 38.218 39.049 -0.831 RESID 53 (D): H 8.613 8.613 8.333 0.280 RESID 54 (C): N 122.530 122.530 121.146 1.384 RESID 54 (C): HA 4.726 4.726 4.630 0.096 RESID 54 (C): CA 50.854 50.854 58.721 -7.867 RESID 54 (C): CB 39.154 39.154 28.850 10.304 RESID 54 (C): H 8.621 8.621 8.101 0.520 N HA C CA CB H RESID 3 (Y): 2.782 0.121 ----- -6.622 -4.520 0.454 RESID 4 (T): -2.139 0.551 ----- -6.409 -4.450 0.277 RESID 5 (G): 3.214 ----- ----- -4.740 ----- 1.191 RESID 6 (K): 3.740 0.335 ----- -4.970 -2.521 0.462 RESID 7 (C): -0.282 0.867 ----- -9.080 9.560 1.081 RESID 8 (T): -6.276 0.069 ----- -5.682 -4.491 0.216 RESID 9 (K): -1.848 -0.504 ----- -4.035 -3.590 0.001 RESID 10 (S): 2.349 0.384 ----- ----- -7.108 1.690 RESID 11 (K): -1.009 -0.260 ----- -5.212 -5.508 -0.429 RESID 12 (N): 2.997 0.235 ----- -6.197 -5.511 -0.685 RESID 13 (E): 1.170 -0.285 ----- -4.714 -4.299 -0.415 RESID 14 (C): 3.990 -0.601 ----- -8.643 6.150 1.046 RESID 15 (K): 5.262 -0.648 ----- -5.699 -6.476 -0.101 RESID 16 (Y): 4.039 0.066 ----- -6.734 -4.633 0.937 RESID 17 (K): -1.406 0.176 ----- -6.129 -5.410 -0.320 RESID 18 (N): 2.054 -0.542 ----- -5.871 -7.355 -0.474 RESID 19 (S): -2.260 0.553 ----- ----- -5.338 -0.448 RESID 20 (A): 2.216 0.315 ----- -6.827 -5.275 -0.585 RESID 21 (G): 2.397 ----- ----- -4.751 ----- 0.545 RESID 22 (K): -2.991 -0.031 ----- -6.744 -5.082 -0.158 RESID 23 (D): 1.606 -0.054 ----- -4.102 -5.355 0.212 RESID 24 (T): 5.358 -0.602 ----- -4.777 -5.333 0.870 RESID 25 (F): -2.797 ----- ----- -3.917 -5.495 0.393 RESID 26 (I): -0.315 0.143 ----- -6.395 -5.334 0.436 RESID 27 (K): -0.821 -0.511 ----- -4.061 -6.409 -0.097 RESID 28 (C): -4.323 -0.373 ----- -4.931 8.438 -0.450 RESID 30 (K): 0.142 -0.497 ----- -4.648 -5.094 -0.443 RESID 31 (F): -2.973 -0.109 ----- -5.431 -5.600 -1.179 RESID 32 (D): 0.558 -0.194 ----- ----- -5.633 1.102 RESID 33 (N): -3.606 0.314 ----- -6.022 -5.823 -0.180 RESID 34 (K): 0.850 0.370 ----- -5.556 -3.382 -0.006 RESID 35 (K): -1.505 0.079 ----- -5.997 -5.444 -0.720 RESID 36 (C): -4.311 0.005 ----- ----- 7.652 -0.195 RESID 37 (T): 1.696 -0.327 ----- -2.412 ----- 2.058 RESID 38 (K): 1.211 0.083 ----- -6.644 -3.275 -1.092 RESID 39 (D): 4.201 0.097 ----- -7.467 -6.075 0.149 RESID 40 (N): -1.959 -0.343 ----- -3.521 -6.878 1.285 RESID 41 (N): 1.063 0.184 ----- ----- -5.334 -0.254 RESID 42 (K): 4.231 -0.080 ----- -3.685 -5.427 -0.043 RESID 43 (C): -6.429 0.837 ----- -11.129 16.858 -0.658 RESID 44 (T): -8.102 0.810 ----- -5.607 -4.663 0.923 RESID 45 (V): 0.286 0.030 ----- -5.240 -1.594 0.418 RESID 46 (D): -3.418 0.261 ----- -6.551 -7.246 0.265 RESID 47 (T): 4.342 -0.331 ----- -3.550 -5.840 0.875 RESID 48 (Y): 1.693 -0.085 ----- -5.240 -5.268 0.824 RESID 49 (N): -2.429 -0.244 ----- -6.454 -5.540 -0.861 RESID 50 (N): 2.465 -0.245 ----- -4.765 -6.301 0.080 RESID 51 (A): -0.019 0.062 ----- -5.149 -4.903 0.094 RESID 52 (V): 5.039 0.741 ----- -5.875 -4.051 0.197 RESID 53 (D): 0.085 0.052 ----- -5.971 -0.831 0.280 RESID 54 (C): 1.384 0.096 ----- -7.867 10.304 0.520 DATA CS_STAT_INFO N RMS: 3.145 ppm Count: 52 Average Difference: -0.206 +/- 3.169 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 53 Average Difference: -0.008 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.900 ppm Count: 46 Average Difference: 5.696 +/- 1.555 ppm DATA CS_STAT_INFO CB RMS: 6.143 ppm Count: 48 Average Difference: 3.224 +/- 5.285 ppm DATA CS_STAT_INFO HN RMS: 0.707 ppm Count: 52 Average Difference: -0.176 +/- 0.692 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.884 119.884 121.914 -2.030 RESID 2 (K): HA 4.693 4.693 4.669 0.024 RESID 2 (K): H 8.204 8.204 8.391 -0.187 RESID 3 (Y): N 122.994 122.994 119.747 3.247 RESID 3 (Y): HA 4.840 4.840 4.670 0.170 RESID 3 (Y): CA 51.114 51.114 57.031 -5.917 RESID 3 (Y): CB 36.993 36.993 41.951 -4.958 RESID 3 (Y): H 8.958 8.958 7.870 1.088 RESID 4 (T): N 116.889 116.889 117.256 -0.367 RESID 4 (T): HA 5.047 5.047 4.356 0.691 RESID 4 (T): CA 56.171 56.171 61.346 -5.175 RESID 4 (T): CB 65.090 65.090 68.418 -3.328 RESID 4 (T): H 8.859 8.859 8.182 0.677 RESID 5 (G): N 115.377 115.377 111.735 3.642 RESID 5 (G): CA 39.452 39.452 43.855 -4.403 RESID 5 (G): H 9.107 9.107 7.878 1.229 RESID 6 (K): N 121.194 121.194 119.228 1.966 RESID 6 (K): HA 5.393 5.393 4.985 0.408 RESID 6 (K): CA 48.953 48.953 54.551 -5.598 RESID 6 (K): CB 32.341 32.341 35.327 -2.986 RESID 6 (K): H 8.391 8.391 8.099 0.292 RESID 7 (C): N 122.568 122.568 123.061 -0.493 RESID 7 (C): HA 6.350 6.350 5.446 0.904 RESID 7 (C): CA 47.748 47.748 56.581 -8.833 RESID 7 (C): CB 39.963 39.963 30.096 9.867 RESID 7 (C): H 9.802 9.802 8.762 1.040 RESID 8 (T): N 112.882 112.882 119.287 -6.405 RESID 8 (T): HA 4.715 4.715 4.602 0.113 RESID 8 (T): CA 54.652 54.652 60.390 -5.738 RESID 8 (T): CB 65.734 65.734 70.448 -4.714 RESID 8 (T): H 8.627 8.627 8.509 0.118 RESID 9 (K): N 127.151 127.151 129.587 -2.436 RESID 9 (K): HA 3.576 3.576 4.082 -0.506 RESID 9 (K): CA 54.539 54.539 58.499 -3.960 RESID 9 (K): CB 28.436 28.436 31.904 -3.468 RESID 9 (K): H 8.919 8.919 8.979 -0.060 RESID 10 (S): N 116.360 116.360 114.073 2.287 RESID 10 (S): HA 4.695 4.695 4.284 0.411 RESID 10 (S): CB 56.449 56.449 63.509 -7.060 RESID 10 (S): H 9.376 9.376 7.695 1.681 RESID 11 (K): N 116.973 116.973 118.105 -1.132 RESID 11 (K): HA 4.182 4.182 4.448 -0.266 RESID 11 (K): CA 50.660 50.660 55.101 -4.441 RESID 11 (K): CB 27.948 27.948 33.453 -5.505 RESID 11 (K): H 7.088 7.088 7.622 -0.534 RESID 12 (N): N 120.352 120.352 117.798 2.554 RESID 12 (N): HA 4.595 4.595 4.360 0.235 RESID 12 (N): CA 48.251 48.251 54.624 -6.373 RESID 12 (N): CB 31.875 31.875 37.442 -5.567 RESID 12 (N): H 7.592 7.592 8.245 -0.653 RESID 13 (E): N 114.681 114.681 113.770 0.911 RESID 13 (E): HA 4.886 4.886 5.029 -0.143 RESID 13 (E): CA 49.524 49.524 54.337 -4.813 RESID 13 (E): CB 29.867 29.867 34.112 -4.245 RESID 13 (E): H 7.234 7.234 7.639 -0.405 RESID 14 (C): N 123.347 123.347 119.492 3.855 RESID 14 (C): HA 4.647 4.647 5.208 -0.561 RESID 14 (C): CA 48.477 48.477 57.334 -8.857 RESID 14 (C): CB 36.836 36.836 30.091 6.745 RESID 14 (C): H 9.649 9.649 8.515 1.134 RESID 15 (K): N 130.816 130.816 127.077 3.739 RESID 15 (K): HA 4.948 4.948 5.414 -0.466 RESID 15 (K): CA 49.058 49.058 55.038 -5.980 RESID 15 (K): CB 29.013 29.013 35.294 -6.281 RESID 15 (K): H 8.650 8.650 8.773 -0.123 RESID 16 (Y): N 126.576 126.576 123.805 2.771 RESID 16 (Y): HA 4.934 4.934 4.701 0.233 RESID 16 (Y): CA 49.496 49.496 57.906 -8.410 RESID 16 (Y): CB 35.901 35.901 42.269 -6.368 RESID 16 (Y): H 8.995 8.995 8.192 0.803 RESID 17 (K): N 120.916 120.916 122.987 -2.071 RESID 17 (K): HA 4.403 4.403 4.303 0.100 RESID 17 (K): CA 49.190 49.190 55.634 -6.444 RESID 17 (K): CB 27.483 27.483 33.307 -5.824 RESID 17 (K): H 8.399 8.399 7.724 0.675 RESID 18 (N): N 122.206 122.206 122.068 0.138 RESID 18 (N): HA 4.019 4.019 4.799 -0.780 RESID 18 (N): CA 45.661 45.661 52.156 -6.495 RESID 18 (N): CB 32.624 32.624 40.065 -7.441 RESID 18 (N): H 7.735 7.735 8.310 -0.575 RESID 19 (S): N 113.607 113.607 113.586 0.021 RESID 19 (S): HA 4.695 4.695 4.199 0.496 RESID 19 (S): CB 57.917 57.917 63.126 -5.209 RESID 19 (S): H 8.196 8.196 8.621 -0.425 RESID 20 (A): N 123.347 123.347 120.390 2.957 RESID 20 (A): HA 4.463 4.463 4.202 0.261 RESID 20 (A): CA 46.211 46.211 53.148 -6.937 RESID 20 (A): CB 13.533 13.533 19.261 -5.728 RESID 20 (A): H 7.409 7.409 8.293 -0.884 RESID 21 (G): N 107.557 107.557 104.895 2.662 RESID 21 (G): CA 40.148 40.148 44.907 -4.759 RESID 21 (G): H 8.162 8.162 7.666 0.496 RESID 22 (K): N 120.341 120.341 122.640 -2.299 RESID 22 (K): HA 4.327 4.327 4.283 0.044 RESID 22 (K): CA 49.030 49.030 55.902 -6.872 RESID 22 (K): CB 27.478 27.478 32.604 -5.126 RESID 22 (K): H 7.621 7.621 7.765 -0.144 RESID 23 (D): N 126.799 126.799 124.496 2.303 RESID 23 (D): HA 4.319 4.319 4.460 -0.141 RESID 23 (D): CA 50.387 50.387 54.406 -4.019 RESID 23 (D): CB 35.424 35.424 41.165 -5.741 RESID 23 (D): H 8.636 8.636 8.413 0.223 RESID 24 (T): N 122.688 122.688 118.019 4.669 RESID 24 (T): HA 4.045 4.045 4.623 -0.578 RESID 24 (T): CA 56.539 56.539 60.944 -4.405 RESID 24 (T): CB 65.315 65.315 69.894 -4.579 RESID 24 (T): H 8.791 8.791 8.269 0.522 RESID 25 (F): N 122.187 122.187 126.201 -4.014 RESID 25 (F): CA 50.994 50.994 55.061 -4.067 RESID 25 (F): CB 36.591 36.591 41.437 -4.846 RESID 25 (F): H 8.316 8.316 8.115 0.201 RESID 26 (I): N 123.106 123.106 123.934 -0.828 RESID 26 (I): HA 4.626 4.626 4.422 0.204 RESID 26 (I): CA 54.386 54.386 60.148 -5.762 RESID 26 (I): CB 36.856 36.856 42.216 -5.360 RESID 26 (I): H 9.104 9.104 8.498 0.606 RESID 27 (K): N 127.012 127.012 127.993 -0.981 RESID 27 (K): HA 4.217 4.217 4.671 -0.454 RESID 27 (K): CA 52.551 52.551 55.891 -3.340 RESID 27 (K): CB 26.943 26.943 32.763 -5.820 RESID 27 (K): H 8.317 8.317 8.304 0.013 RESID 28 (C): N 119.357 119.357 123.845 -4.488 RESID 28 (C): HA 4.563 4.563 4.942 -0.379 RESID 28 (C): CA 51.307 51.307 56.639 -5.332 RESID 28 (C): CB 35.834 35.834 27.319 8.515 RESID 28 (C): H 8.402 8.402 8.709 -0.307 RESID 30 (K): N 116.694 116.694 116.553 0.141 RESID 30 (K): HA 3.975 3.975 4.493 -0.518 RESID 30 (K): CA 50.889 50.889 55.262 -4.373 RESID 30 (K): CB 27.481 27.481 32.409 -4.928 RESID 30 (K): H 8.007 8.007 8.459 -0.452 RESID 31 (F): N 117.093 117.093 119.876 -2.783 RESID 31 (F): HA 4.502 4.502 4.590 -0.088 RESID 31 (F): CA 51.435 51.435 57.420 -5.986 RESID 31 (F): CB 34.981 34.981 41.069 -6.088 RESID 31 (F): H 6.453 6.453 7.628 -1.175 RESID 32 (D): N 121.556 121.556 120.597 0.959 RESID 32 (D): HA 4.159 4.159 4.387 -0.228 RESID 32 (D): CB 35.281 35.281 41.289 -6.008 RESID 32 (D): H 8.788 8.788 7.903 0.885 RESID 33 (N): N 113.280 113.280 116.271 -2.991 RESID 33 (N): HA 4.567 4.567 4.408 0.159 RESID 33 (N): CA 48.747 48.747 54.778 -6.031 RESID 33 (N): CB 32.172 32.172 38.049 -5.877 RESID 33 (N): H 8.446 8.446 8.710 -0.264 RESID 34 (K): N 117.362 117.362 116.428 0.934 RESID 34 (K): HA 4.846 4.846 4.491 0.355 RESID 34 (K): CA 49.909 49.909 55.332 -5.423 RESID 34 (K): CB 30.146 30.146 33.252 -3.106 RESID 34 (K): H 7.652 7.652 7.681 -0.029 RESID 35 (K): N 116.833 116.833 118.606 -1.773 RESID 35 (K): HA 4.512 4.512 4.438 0.074 RESID 35 (K): CA 49.738 49.738 55.735 -5.997 RESID 35 (K): CB 28.136 28.136 33.540 -5.404 RESID 35 (K): H 6.918 6.918 7.672 -0.754 RESID 36 (C): N 117.631 117.631 121.748 -4.117 RESID 36 (C): HA 4.705 4.705 4.800 -0.095 RESID 36 (C): CB 36.081 36.081 28.649 7.432 RESID 36 (C): H 8.542 8.542 8.674 -0.132 RESID 37 (T): N 122.048 122.048 120.241 1.807 RESID 37 (T): HA 4.217 4.217 4.601 -0.384 RESID 37 (T): CA 57.923 57.923 60.264 -2.341 RESID 37 (T): H 10.132 10.132 8.143 1.989 RESID 38 (K): N 122.048 122.048 121.359 0.689 RESID 38 (K): HA 4.156 4.156 4.114 0.042 RESID 38 (K): CA 51.249 51.249 57.380 -6.130 RESID 38 (K): CB 29.872 29.872 33.471 -3.599 RESID 38 (K): H 7.254 7.254 8.396 -1.142 RESID 39 (D): N 124.813 124.813 121.154 3.659 RESID 39 (D): HA 4.586 4.586 4.515 0.071 RESID 39 (D): CA 50.018 50.018 57.691 -7.673 RESID 39 (D): CB 34.753 34.753 40.654 -5.901 RESID 39 (D): H 8.785 8.785 8.722 0.063 RESID 40 (N): N 114.848 114.848 116.841 -1.993 RESID 40 (N): HA 4.270 4.270 4.586 -0.316 RESID 40 (N): CA 50.370 50.370 53.497 -3.127 RESID 40 (N): CB 31.527 31.527 38.418 -6.891 RESID 40 (N): H 9.453 9.453 8.368 1.085 RESID 41 (N): N 120.276 120.276 118.695 1.581 RESID 41 (N): HA 4.697 4.697 4.508 0.190 RESID 41 (N): CB 33.701 33.701 38.956 -5.255 RESID 41 (N): H 7.732 7.732 8.130 -0.398 RESID 42 (K): N 119.784 119.784 116.345 3.439 RESID 42 (K): HA 4.387 4.387 4.408 -0.021 RESID 42 (K): CA 51.924 51.924 55.518 -3.594 RESID 42 (K): CB 27.959 27.959 32.881 -4.922 RESID 42 (K): H 8.513 8.513 8.245 0.268 RESID 43 (C): N 114.096 114.096 120.912 -6.816 RESID 43 (C): HA 5.368 5.368 4.513 0.855 RESID 43 (C): CA 48.413 48.413 59.715 -11.302 RESID 43 (C): CB 44.569 44.569 27.149 17.420 RESID 43 (C): H 7.547 7.547 8.260 -0.713 RESID 44 (T): N 113.240 113.240 121.643 -8.403 RESID 44 (T): HA 5.245 5.245 4.451 0.794 RESID 44 (T): CA 54.725 54.725 60.421 -5.696 RESID 44 (T): CB 66.847 66.847 71.945 -5.098 RESID 44 (T): H 9.020 9.020 8.136 0.884 RESID 45 (V): N 121.946 121.946 122.268 -0.322 RESID 45 (V): HA 4.508 4.508 4.685 -0.177 RESID 45 (V): CA 55.407 55.407 60.120 -4.713 RESID 45 (V): CB 30.598 30.598 32.897 -2.299 RESID 45 (V): H 8.583 8.583 8.084 0.499 RESID 46 (D): N 126.557 126.557 130.039 -3.482 RESID 46 (D): HA 5.266 5.266 5.047 0.219 RESID 46 (D): CA 46.780 46.780 53.774 -6.994 RESID 46 (D): CB 37.444 37.444 45.018 -7.574 RESID 46 (D): H 8.574 8.574 8.267 0.307 RESID 47 (T): N 114.542 114.542 110.832 3.710 RESID 47 (T): HA 4.168 4.168 4.485 -0.317 RESID 47 (T): CA 58.063 58.063 61.691 -3.628 RESID 47 (T): CB 63.665 63.665 69.867 -6.202 RESID 47 (T): H 9.049 9.049 8.115 0.934 RESID 48 (Y): N 123.857 123.857 122.607 1.250 RESID 48 (Y): HA 4.396 4.396 4.417 -0.021 RESID 48 (Y): CA 54.940 54.940 59.827 -4.887 RESID 48 (Y): CB 33.115 33.115 38.587 -5.472 RESID 48 (Y): H 8.829 8.829 7.788 1.041 RESID 49 (N): N 113.728 113.728 116.404 -2.676 RESID 49 (N): HA 4.495 4.495 4.688 -0.193 RESID 49 (N): CA 46.595 46.595 53.102 -6.507 RESID 49 (N): CB 33.140 33.140 38.385 -5.245 RESID 49 (N): H 7.480 7.480 8.329 -0.849 RESID 50 (N): N 117.093 117.093 114.899 2.194 RESID 50 (N): HA 4.216 4.216 4.407 -0.191 RESID 50 (N): CA 49.045 49.045 54.002 -4.957 RESID 50 (N): CB 31.642 31.642 37.371 -5.729 RESID 50 (N): H 7.916 7.916 7.974 -0.058 RESID 51 (A): N 121.083 121.083 120.746 0.337 RESID 51 (A): HA 4.408 4.408 4.423 -0.015 RESID 51 (A): CA 47.083 47.083 52.045 -4.962 RESID 51 (A): CB 14.993 14.993 20.052 -5.059 RESID 51 (A): H 7.796 7.796 7.534 0.262 RESID 52 (V): N 125.472 125.472 121.164 4.308 RESID 52 (V): HA 4.917 4.917 4.086 0.831 RESID 52 (V): CA 55.289 55.289 61.614 -6.325 RESID 52 (V): CB 29.747 29.747 32.828 -3.081 RESID 52 (V): H 8.247 8.247 7.970 0.277 RESID 53 (D): N 125.852 125.852 124.046 1.806 RESID 53 (D): HA 4.934 4.934 4.889 0.045 RESID 53 (D): CA 47.703 47.703 53.743 -6.040 RESID 53 (D): CB 38.218 38.218 39.321 -1.103 RESID 53 (D): H 8.613 8.613 8.354 0.259 RESID 54 (C): N 122.530 122.530 121.260 1.270 RESID 54 (C): HA 4.726 4.726 4.621 0.105 RESID 54 (C): CA 50.854 50.854 58.913 -8.059 RESID 54 (C): CB 39.154 39.154 28.937 10.217 RESID 54 (C): H 8.621 8.621 8.161 0.460 N HA C CA CB H RESID 3 (Y): 3.247 0.170 ----- -5.917 -4.958 1.088 RESID 4 (T): -0.367 0.691 ----- -5.175 -3.328 0.677 RESID 5 (G): 3.642 ----- ----- -4.403 ----- 1.229 RESID 6 (K): 1.966 0.408 ----- -5.598 -2.986 0.292 RESID 7 (C): -0.493 0.904 ----- -8.833 9.867 1.040 RESID 8 (T): -6.405 0.113 ----- -5.738 -4.714 0.118 RESID 9 (K): -2.436 -0.506 ----- -3.960 -3.468 -0.060 RESID 10 (S): 2.287 0.411 ----- ----- -7.060 1.681 RESID 11 (K): -1.132 -0.266 ----- -4.441 -5.505 -0.534 RESID 12 (N): 2.554 0.235 ----- -6.373 -5.567 -0.653 RESID 13 (E): 0.911 -0.143 ----- -4.813 -4.245 -0.405 RESID 14 (C): 3.855 -0.561 ----- -8.857 6.745 1.134 RESID 15 (K): 3.739 -0.466 ----- -5.980 -6.281 -0.123 RESID 16 (Y): 2.771 0.233 ----- -8.410 -6.368 0.803 RESID 17 (K): -2.071 0.100 ----- -6.444 -5.824 0.675 RESID 18 (N): 0.138 -0.780 ----- -6.495 -7.441 -0.575 RESID 19 (S): 0.021 0.496 ----- ----- -5.209 -0.425 RESID 20 (A): 2.957 0.261 ----- -6.937 -5.728 -0.884 RESID 21 (G): 2.662 ----- ----- -4.759 ----- 0.496 RESID 22 (K): -2.299 0.044 ----- -6.872 -5.126 -0.144 RESID 23 (D): 2.303 -0.141 ----- -4.019 -5.741 0.223 RESID 24 (T): 4.669 -0.578 ----- -4.405 -4.579 0.522 RESID 25 (F): -4.014 ----- ----- -4.067 -4.846 0.201 RESID 26 (I): -0.828 0.204 ----- -5.762 -5.360 0.606 RESID 27 (K): -0.981 -0.454 ----- -3.340 -5.820 0.013 RESID 28 (C): -4.488 -0.379 ----- -5.332 8.515 -0.307 RESID 30 (K): 0.141 -0.518 ----- -4.373 -4.928 -0.452 RESID 31 (F): -2.783 -0.088 ----- -5.986 -6.088 -1.175 RESID 32 (D): 0.959 -0.228 ----- ----- -6.008 0.885 RESID 33 (N): -2.991 0.159 ----- -6.031 -5.877 -0.264 RESID 34 (K): 0.934 0.355 ----- -5.423 -3.106 -0.029 RESID 35 (K): -1.773 0.074 ----- -5.997 -5.404 -0.754 RESID 36 (C): -4.117 -0.095 ----- ----- 7.432 -0.132 RESID 37 (T): 1.807 -0.384 ----- -2.341 ----- 1.989 RESID 38 (K): 0.689 0.042 ----- -6.130 -3.599 -1.142 RESID 39 (D): 3.659 0.071 ----- -7.673 -5.901 0.063 RESID 40 (N): -1.993 -0.316 ----- -3.127 -6.891 1.085 RESID 41 (N): 1.581 0.190 ----- ----- -5.255 -0.398 RESID 42 (K): 3.439 -0.021 ----- -3.594 -4.922 0.268 RESID 43 (C): -6.816 0.855 ----- -11.302 17.420 -0.713 RESID 44 (T): -8.403 0.794 ----- -5.696 -5.098 0.884 RESID 45 (V): -0.322 -0.177 ----- -4.713 -2.299 0.499 RESID 46 (D): -3.482 0.219 ----- -6.994 -7.574 0.307 RESID 47 (T): 3.710 -0.317 ----- -3.628 -6.202 0.934 RESID 48 (Y): 1.250 -0.021 ----- -4.887 -5.472 1.041 RESID 49 (N): -2.676 -0.193 ----- -6.507 -5.245 -0.849 RESID 50 (N): 2.194 -0.191 ----- -4.957 -5.729 -0.058 RESID 51 (A): 0.337 -0.015 ----- -4.962 -5.059 0.262 RESID 52 (V): 4.308 0.831 ----- -6.325 -3.081 0.277 RESID 53 (D): 1.806 0.045 ----- -6.040 -1.103 0.259 RESID 54 (C): 1.270 0.105 ----- -8.059 10.217 0.460 DATA CS_STAT_INFO N RMS: 3.020 ppm Count: 52 Average Difference: -0.056 +/- 3.048 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 53 Average Difference: -0.032 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.929 ppm Count: 46 Average Difference: 5.689 +/- 1.688 ppm DATA CS_STAT_INFO CB RMS: 6.214 ppm Count: 48 Average Difference: 3.225 +/- 5.368 ppm DATA CS_STAT_INFO HN RMS: 0.724 ppm Count: 52 Average Difference: -0.187 +/- 0.707 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.884 119.884 118.580 1.304 RESID 2 (K): HA 4.693 4.693 4.729 -0.036 RESID 2 (K): H 8.204 8.204 7.540 0.664 RESID 3 (Y): N 122.994 122.994 120.531 2.463 RESID 3 (Y): HA 4.840 4.840 4.739 0.101 RESID 3 (Y): CA 51.114 51.114 57.787 -6.673 RESID 3 (Y): CB 36.993 36.993 41.345 -4.352 RESID 3 (Y): H 8.958 8.958 8.745 0.213 RESID 4 (T): N 116.889 116.889 118.339 -1.450 RESID 4 (T): HA 5.047 5.047 4.584 0.463 RESID 4 (T): CA 56.171 56.171 61.892 -5.721 RESID 4 (T): CB 65.090 65.090 69.105 -4.015 RESID 4 (T): H 8.859 8.859 8.542 0.317 RESID 5 (G): N 115.377 115.377 112.351 3.026 RESID 5 (G): CA 39.452 39.452 44.063 -4.611 RESID 5 (G): H 9.107 9.107 8.068 1.039 RESID 6 (K): N 121.194 121.194 116.944 4.250 RESID 6 (K): HA 5.393 5.393 5.207 0.186 RESID 6 (K): CA 48.953 48.953 54.578 -5.625 RESID 6 (K): CB 32.341 32.341 35.678 -3.337 RESID 6 (K): H 8.391 8.391 7.880 0.511 RESID 7 (C): N 122.568 122.568 122.513 0.055 RESID 7 (C): HA 6.350 6.350 5.414 0.936 RESID 7 (C): CA 47.748 47.748 56.514 -8.766 RESID 7 (C): CB 39.963 39.963 29.992 9.971 RESID 7 (C): H 9.802 9.802 8.744 1.058 RESID 8 (T): N 112.882 112.882 118.690 -5.808 RESID 8 (T): HA 4.715 4.715 4.599 0.116 RESID 8 (T): CA 54.652 54.652 60.418 -5.766 RESID 8 (T): CB 65.734 65.734 70.389 -4.655 RESID 8 (T): H 8.627 8.627 8.521 0.106 RESID 9 (K): N 127.151 127.151 129.649 -2.498 RESID 9 (K): HA 3.576 3.576 4.122 -0.546 RESID 9 (K): CA 54.539 54.539 58.396 -3.857 RESID 9 (K): CB 28.436 28.436 32.221 -3.784 RESID 9 (K): H 8.919 8.919 8.983 -0.064 RESID 10 (S): N 116.360 116.360 114.477 1.883 RESID 10 (S): HA 4.695 4.695 4.272 0.423 RESID 10 (S): CB 56.449 56.449 63.512 -7.063 RESID 10 (S): H 9.376 9.376 7.824 1.552 RESID 11 (K): N 116.973 116.973 118.447 -1.474 RESID 11 (K): HA 4.182 4.182 4.472 -0.290 RESID 11 (K): CA 50.660 50.660 55.847 -5.187 RESID 11 (K): CB 27.948 27.948 33.585 -5.637 RESID 11 (K): H 7.088 7.088 7.567 -0.479 RESID 12 (N): N 120.352 120.352 117.209 3.143 RESID 12 (N): HA 4.595 4.595 4.432 0.163 RESID 12 (N): CA 48.251 48.251 54.422 -6.171 RESID 12 (N): CB 31.875 31.875 37.505 -5.630 RESID 12 (N): H 7.592 7.592 8.408 -0.816 RESID 13 (E): N 114.681 114.681 114.799 -0.118 RESID 13 (E): HA 4.886 4.886 5.275 -0.389 RESID 13 (E): CA 49.524 49.524 54.613 -5.089 RESID 13 (E): CB 29.867 29.867 34.828 -4.961 RESID 13 (E): H 7.234 7.234 7.573 -0.339 RESID 14 (C): N 123.347 123.347 118.978 4.369 RESID 14 (C): HA 4.647 4.647 5.215 -0.568 RESID 14 (C): CA 48.477 48.477 57.079 -8.602 RESID 14 (C): CB 36.836 36.836 30.865 5.971 RESID 14 (C): H 9.649 9.649 8.793 0.856 RESID 15 (K): N 130.816 130.816 122.217 8.599 RESID 15 (K): HA 4.948 4.948 5.724 -0.776 RESID 15 (K): CA 49.058 49.058 54.882 -5.824 RESID 15 (K): CB 29.013 29.013 36.025 -7.012 RESID 15 (K): H 8.650 8.650 8.332 0.318 RESID 16 (Y): N 126.576 126.576 120.045 6.531 RESID 16 (Y): HA 4.934 4.934 4.934 -0.000 RESID 16 (Y): CA 49.496 49.496 55.879 -6.383 RESID 16 (Y): CB 35.901 35.901 41.412 -5.511 RESID 16 (Y): H 8.995 8.995 8.012 0.983 RESID 17 (K): N 120.916 120.916 122.670 -1.754 RESID 17 (K): HA 4.403 4.403 4.148 0.255 RESID 17 (K): CA 49.190 49.190 55.661 -6.471 RESID 17 (K): CB 27.483 27.483 32.594 -5.111 RESID 17 (K): H 8.399 8.399 8.664 -0.265 RESID 18 (N): N 122.206 122.206 123.253 -1.047 RESID 18 (N): HA 4.019 4.019 4.798 -0.779 RESID 18 (N): CA 45.661 45.661 51.766 -6.105 RESID 18 (N): CB 32.624 32.624 39.465 -6.840 RESID 18 (N): H 7.735 7.735 8.098 -0.363 RESID 19 (S): N 113.607 113.607 116.039 -2.432 RESID 19 (S): HA 4.695 4.695 4.157 0.538 RESID 19 (S): CB 57.917 57.917 63.062 -5.145 RESID 19 (S): H 8.196 8.196 8.658 -0.462 RESID 20 (A): N 123.347 123.347 120.824 2.523 RESID 20 (A): HA 4.463 4.463 4.183 0.280 RESID 20 (A): CA 46.211 46.211 53.014 -6.803 RESID 20 (A): CB 13.533 13.533 18.636 -5.103 RESID 20 (A): H 7.409 7.409 7.884 -0.475 RESID 21 (G): N 107.557 107.557 105.416 2.141 RESID 21 (G): CA 40.148 40.148 45.060 -4.912 RESID 21 (G): H 8.162 8.162 7.690 0.472 RESID 22 (K): N 120.341 120.341 122.839 -2.498 RESID 22 (K): HA 4.327 4.327 4.247 0.080 RESID 22 (K): CA 49.030 49.030 55.813 -6.783 RESID 22 (K): CB 27.478 27.478 32.548 -5.070 RESID 22 (K): H 7.621 7.621 7.794 -0.173 RESID 23 (D): N 126.799 126.799 122.893 3.906 RESID 23 (D): HA 4.319 4.319 4.294 0.025 RESID 23 (D): CA 50.387 50.387 54.439 -4.052 RESID 23 (D): CB 35.424 35.424 41.201 -5.777 RESID 23 (D): H 8.636 8.636 8.439 0.197 RESID 24 (T): N 122.688 122.688 117.262 5.426 RESID 24 (T): HA 4.045 4.045 4.358 -0.313 RESID 24 (T): CA 56.539 56.539 60.797 -4.258 RESID 24 (T): CB 65.315 65.315 70.208 -4.893 RESID 24 (T): H 8.791 8.791 7.909 0.882 RESID 25 (F): N 122.187 122.187 125.173 -2.986 RESID 25 (F): CA 50.994 50.994 54.920 -3.926 RESID 25 (F): CB 36.591 36.591 40.754 -4.163 RESID 25 (F): H 8.316 8.316 7.636 0.680 RESID 26 (I): N 123.106 123.106 124.389 -1.283 RESID 26 (I): HA 4.626 4.626 4.567 0.059 RESID 26 (I): CA 54.386 54.386 58.682 -4.296 RESID 26 (I): CB 36.856 36.856 42.361 -5.505 RESID 26 (I): H 9.104 9.104 9.120 -0.016 RESID 27 (K): N 127.012 127.012 126.664 0.348 RESID 27 (K): HA 4.217 4.217 4.664 -0.447 RESID 27 (K): CA 52.551 52.551 55.834 -3.284 RESID 27 (K): CB 26.943 26.943 32.659 -5.716 RESID 27 (K): H 8.317 8.317 8.420 -0.103 RESID 28 (C): N 119.357 119.357 124.327 -4.970 RESID 28 (C): HA 4.563 4.563 4.941 -0.378 RESID 28 (C): CA 51.307 51.307 56.867 -5.560 RESID 28 (C): CB 35.834 35.834 28.442 7.392 RESID 28 (C): H 8.402 8.402 8.733 -0.331 RESID 30 (K): N 116.694 116.694 116.898 -0.204 RESID 30 (K): HA 3.975 3.975 4.456 -0.481 RESID 30 (K): CA 50.889 50.889 55.627 -4.737 RESID 30 (K): CB 27.481 27.481 32.763 -5.282 RESID 30 (K): H 8.007 8.007 8.406 -0.399 RESID 31 (F): N 117.093 117.093 119.466 -2.373 RESID 31 (F): HA 4.502 4.502 4.537 -0.035 RESID 31 (F): CA 51.435 51.435 57.519 -6.084 RESID 31 (F): CB 34.981 34.981 41.233 -6.252 RESID 31 (F): H 6.453 6.453 7.739 -1.286 RESID 32 (D): N 121.556 121.556 120.643 0.913 RESID 32 (D): HA 4.159 4.159 4.361 -0.202 RESID 32 (D): CB 35.281 35.281 41.309 -6.029 RESID 32 (D): H 8.788 8.788 7.856 0.932 RESID 33 (N): N 113.280 113.280 116.436 -3.156 RESID 33 (N): HA 4.567 4.567 4.315 0.252 RESID 33 (N): CA 48.747 48.747 54.753 -6.006 RESID 33 (N): CB 32.172 32.172 38.224 -6.052 RESID 33 (N): H 8.446 8.446 8.745 -0.299 RESID 34 (K): N 117.362 117.362 115.823 1.539 RESID 34 (K): HA 4.846 4.846 4.508 0.338 RESID 34 (K): CA 49.909 49.909 55.648 -5.739 RESID 34 (K): CB 30.146 30.146 33.596 -3.450 RESID 34 (K): H 7.652 7.652 7.509 0.143 RESID 35 (K): N 116.833 116.833 118.038 -1.205 RESID 35 (K): HA 4.512 4.512 4.429 0.083 RESID 35 (K): CA 49.738 49.738 55.416 -5.678 RESID 35 (K): CB 28.136 28.136 34.009 -5.873 RESID 35 (K): H 6.918 6.918 7.638 -0.720 RESID 36 (C): N 117.631 117.631 121.749 -4.118 RESID 36 (C): HA 4.705 4.705 4.772 -0.067 RESID 36 (C): CB 36.081 36.081 28.519 7.562 RESID 36 (C): H 8.542 8.542 8.674 -0.132 RESID 37 (T): N 122.048 122.048 119.571 2.477 RESID 37 (T): HA 4.217 4.217 4.608 -0.391 RESID 37 (T): CA 57.923 57.923 59.634 -1.711 RESID 37 (T): H 10.132 10.132 8.193 1.939 RESID 38 (K): N 122.048 122.048 121.394 0.654 RESID 38 (K): HA 4.156 4.156 4.088 0.068 RESID 38 (K): CA 51.249 51.249 57.404 -6.155 RESID 38 (K): CB 29.872 29.872 33.547 -3.675 RESID 38 (K): H 7.254 7.254 8.336 -1.082 RESID 39 (D): N 124.813 124.813 121.693 3.120 RESID 39 (D): HA 4.586 4.586 4.436 0.150 RESID 39 (D): CA 50.018 50.018 57.760 -7.742 RESID 39 (D): CB 34.753 34.753 40.631 -5.878 RESID 39 (D): H 8.785 8.785 8.717 0.068 RESID 40 (N): N 114.848 114.848 116.630 -1.782 RESID 40 (N): HA 4.270 4.270 4.606 -0.336 RESID 40 (N): CA 50.370 50.370 53.558 -3.188 RESID 40 (N): CB 31.527 31.527 38.309 -6.782 RESID 40 (N): H 9.453 9.453 8.319 1.134 RESID 41 (N): N 120.276 120.276 118.807 1.469 RESID 41 (N): HA 4.697 4.697 4.510 0.187 RESID 41 (N): CB 33.701 33.701 39.036 -5.335 RESID 41 (N): H 7.732 7.732 7.459 0.273 RESID 42 (K): N 119.784 119.784 115.928 3.856 RESID 42 (K): HA 4.387 4.387 4.438 -0.051 RESID 42 (K): CA 51.924 51.924 55.510 -3.586 RESID 42 (K): CB 27.959 27.959 32.902 -4.943 RESID 42 (K): H 8.513 8.513 8.253 0.260 RESID 43 (C): N 114.096 114.096 120.707 -6.611 RESID 43 (C): HA 5.368 5.368 4.507 0.861 RESID 43 (C): CA 48.413 48.413 59.726 -11.313 RESID 43 (C): CB 44.569 44.569 27.279 17.290 RESID 43 (C): H 7.547 7.547 8.291 -0.744 RESID 44 (T): N 113.240 113.240 121.628 -8.388 RESID 44 (T): HA 5.245 5.245 4.496 0.749 RESID 44 (T): CA 54.725 54.725 60.996 -6.271 RESID 44 (T): CB 66.847 66.847 71.982 -5.135 RESID 44 (T): H 9.020 9.020 8.184 0.836 RESID 45 (V): N 121.946 121.946 121.699 0.247 RESID 45 (V): HA 4.508 4.508 4.195 0.313 RESID 45 (V): CA 55.407 55.407 60.258 -4.851 RESID 45 (V): CB 30.598 30.598 32.580 -1.982 RESID 45 (V): H 8.583 8.583 8.068 0.515 RESID 46 (D): N 126.557 126.557 128.361 -1.804 RESID 46 (D): HA 5.266 5.266 5.045 0.221 RESID 46 (D): CA 46.780 46.780 53.520 -6.740 RESID 46 (D): CB 37.444 37.444 44.749 -7.305 RESID 46 (D): H 8.574 8.574 8.140 0.434 RESID 47 (T): N 114.542 114.542 112.012 2.530 RESID 47 (T): HA 4.168 4.168 4.500 -0.332 RESID 47 (T): CA 58.063 58.063 61.742 -3.679 RESID 47 (T): CB 63.665 63.665 69.832 -6.167 RESID 47 (T): H 9.049 9.049 8.361 0.688 RESID 48 (Y): N 123.857 123.857 119.721 4.136 RESID 48 (Y): HA 4.396 4.396 4.552 -0.156 RESID 48 (Y): CA 54.940 54.940 59.794 -4.854 RESID 48 (Y): CB 33.115 33.115 37.725 -4.610 RESID 48 (Y): H 8.829 8.829 8.000 0.829 RESID 49 (N): N 113.728 113.728 116.593 -2.865 RESID 49 (N): HA 4.495 4.495 4.503 -0.008 RESID 49 (N): CA 46.595 46.595 52.331 -5.736 RESID 49 (N): CB 33.140 33.140 37.916 -4.777 RESID 49 (N): H 7.480 7.480 6.988 0.492 RESID 50 (N): N 117.093 117.093 114.451 2.642 RESID 50 (N): HA 4.216 4.216 4.348 -0.132 RESID 50 (N): CA 49.045 49.045 53.715 -4.670 RESID 50 (N): CB 31.642 31.642 37.423 -5.781 RESID 50 (N): H 7.916 7.916 7.735 0.181 RESID 51 (A): N 121.083 121.083 120.221 0.862 RESID 51 (A): HA 4.408 4.408 4.361 0.047 RESID 51 (A): CA 47.083 47.083 51.911 -4.828 RESID 51 (A): CB 14.993 14.993 20.043 -5.050 RESID 51 (A): H 7.796 7.796 7.286 0.510 RESID 52 (V): N 125.472 125.472 120.754 4.718 RESID 52 (V): HA 4.917 4.917 4.071 0.846 RESID 52 (V): CA 55.289 55.289 61.352 -6.063 RESID 52 (V): CB 29.747 29.747 32.900 -3.153 RESID 52 (V): H 8.247 8.247 7.833 0.414 RESID 53 (D): N 125.852 125.852 122.082 3.770 RESID 53 (D): HA 4.934 4.934 4.704 0.230 RESID 53 (D): CA 47.703 47.703 53.345 -5.642 RESID 53 (D): CB 38.218 38.218 39.102 -0.884 RESID 53 (D): H 8.613 8.613 8.252 0.361 RESID 54 (C): N 122.530 122.530 122.062 0.468 RESID 54 (C): HA 4.726 4.726 4.627 0.099 RESID 54 (C): CA 50.854 50.854 58.913 -8.059 RESID 54 (C): CB 39.154 39.154 28.965 10.189 RESID 54 (C): H 8.621 8.621 8.168 0.453 N HA C CA CB H RESID 3 (Y): 2.463 0.101 ----- -6.673 -4.352 0.213 RESID 4 (T): -1.450 0.463 ----- -5.721 -4.015 0.317 RESID 5 (G): 3.026 ----- ----- -4.611 ----- 1.039 RESID 6 (K): 4.250 0.186 ----- -5.625 -3.337 0.511 RESID 7 (C): 0.055 0.936 ----- -8.766 9.971 1.058 RESID 8 (T): -5.808 0.116 ----- -5.766 -4.655 0.106 RESID 9 (K): -2.498 -0.546 ----- -3.857 -3.784 -0.064 RESID 10 (S): 1.883 0.423 ----- ----- -7.063 1.552 RESID 11 (K): -1.474 -0.290 ----- -5.187 -5.637 -0.479 RESID 12 (N): 3.143 0.163 ----- -6.171 -5.630 -0.816 RESID 13 (E): -0.118 -0.389 ----- -5.089 -4.961 -0.339 RESID 14 (C): 4.369 -0.568 ----- -8.602 5.971 0.856 RESID 15 (K): 8.599 -0.776 ----- -5.824 -7.012 0.318 RESID 16 (Y): 6.531 -0.000 ----- -6.383 -5.511 0.983 RESID 17 (K): -1.754 0.255 ----- -6.471 -5.111 -0.265 RESID 18 (N): -1.047 -0.779 ----- -6.105 -6.840 -0.363 RESID 19 (S): -2.432 0.538 ----- ----- -5.145 -0.462 RESID 20 (A): 2.523 0.280 ----- -6.803 -5.103 -0.475 RESID 21 (G): 2.141 ----- ----- -4.912 ----- 0.472 RESID 22 (K): -2.498 0.080 ----- -6.783 -5.070 -0.173 RESID 23 (D): 3.906 0.025 ----- -4.052 -5.777 0.197 RESID 24 (T): 5.426 -0.313 ----- -4.258 -4.893 0.882 RESID 25 (F): -2.986 ----- ----- -3.926 -4.163 0.680 RESID 26 (I): -1.283 0.059 ----- -4.296 -5.505 -0.016 RESID 27 (K): 0.348 -0.447 ----- -3.284 -5.716 -0.103 RESID 28 (C): -4.970 -0.378 ----- -5.560 7.392 -0.331 RESID 30 (K): -0.204 -0.481 ----- -4.737 -5.282 -0.399 RESID 31 (F): -2.373 -0.035 ----- -6.084 -6.252 -1.286 RESID 32 (D): 0.913 -0.202 ----- ----- -6.029 0.932 RESID 33 (N): -3.156 0.252 ----- -6.006 -6.052 -0.299 RESID 34 (K): 1.539 0.338 ----- -5.739 -3.450 0.143 RESID 35 (K): -1.205 0.083 ----- -5.678 -5.873 -0.720 RESID 36 (C): -4.118 -0.067 ----- ----- 7.562 -0.132 RESID 37 (T): 2.477 -0.391 ----- -1.711 ----- 1.939 RESID 38 (K): 0.654 0.068 ----- -6.155 -3.675 -1.082 RESID 39 (D): 3.120 0.150 ----- -7.742 -5.878 0.068 RESID 40 (N): -1.782 -0.336 ----- -3.188 -6.782 1.134 RESID 41 (N): 1.469 0.187 ----- ----- -5.335 0.273 RESID 42 (K): 3.856 -0.051 ----- -3.586 -4.943 0.260 RESID 43 (C): -6.611 0.861 ----- -11.313 17.290 -0.744 RESID 44 (T): -8.388 0.749 ----- -6.271 -5.135 0.836 RESID 45 (V): 0.247 0.313 ----- -4.851 -1.982 0.515 RESID 46 (D): -1.804 0.221 ----- -6.740 -7.305 0.434 RESID 47 (T): 2.530 -0.332 ----- -3.679 -6.167 0.688 RESID 48 (Y): 4.136 -0.156 ----- -4.854 -4.610 0.829 RESID 49 (N): -2.865 -0.008 ----- -5.736 -4.777 0.492 RESID 50 (N): 2.642 -0.132 ----- -4.670 -5.781 0.181 RESID 51 (A): 0.862 0.047 ----- -4.828 -5.050 0.510 RESID 52 (V): 4.718 0.846 ----- -6.063 -3.153 0.414 RESID 53 (D): 3.770 0.230 ----- -5.642 -0.884 0.361 RESID 54 (C): 0.468 0.099 ----- -8.059 10.189 0.453 DATA CS_STAT_INFO N RMS: 3.405 ppm Count: 52 Average Difference: -0.434 +/- 3.410 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 53 Average Difference: -0.011 +/- 0.405 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: 5.842 ppm Count: 46 Average Difference: 5.610 +/- 1.647 ppm DATA CS_STAT_INFO CB RMS: 6.135 ppm Count: 48 Average Difference: 3.235 +/- 5.268 ppm DATA CS_STAT_INFO HN RMS: 0.682 ppm Count: 52 Average Difference: -0.226 +/- 0.649 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.884 119.884 119.498 0.386 RESID 2 (K): HA 4.693 4.693 4.610 0.083 RESID 2 (K): H 8.204 8.204 8.521 -0.317 RESID 3 (Y): N 122.994 122.994 119.883 3.111 RESID 3 (Y): HA 4.840 4.840 4.655 0.185 RESID 3 (Y): CA 51.114 51.114 57.714 -6.599 RESID 3 (Y): CB 36.993 36.993 41.621 -4.628 RESID 3 (Y): H 8.958 8.958 8.004 0.954 RESID 4 (T): N 116.889 116.889 121.077 -4.188 RESID 4 (T): HA 5.047 5.047 4.435 0.612 RESID 4 (T): CA 56.171 56.171 63.057 -6.886 RESID 4 (T): CB 65.090 65.090 68.730 -3.640 RESID 4 (T): H 8.859 8.859 8.611 0.248 RESID 5 (G): N 115.377 115.377 112.025 3.352 RESID 5 (G): CA 39.452 39.452 44.124 -4.672 RESID 5 (G): H 9.107 9.107 7.856 1.251 RESID 6 (K): N 121.194 121.194 117.328 3.866 RESID 6 (K): HA 5.393 5.393 5.042 0.351 RESID 6 (K): CA 48.953 48.953 54.626 -5.673 RESID 6 (K): CB 32.341 32.341 35.640 -3.299 RESID 6 (K): H 8.391 8.391 7.945 0.446 RESID 7 (C): N 122.568 122.568 123.648 -1.080 RESID 7 (C): HA 6.350 6.350 5.508 0.842 RESID 7 (C): CA 47.748 47.748 56.599 -8.851 RESID 7 (C): CB 39.963 39.963 29.827 10.136 RESID 7 (C): H 9.802 9.802 8.693 1.109 RESID 8 (T): N 112.882 112.882 119.067 -6.185 RESID 8 (T): HA 4.715 4.715 4.760 -0.045 RESID 8 (T): CA 54.652 54.652 60.700 -6.048 RESID 8 (T): CB 65.734 65.734 70.273 -4.539 RESID 8 (T): H 8.627 8.627 8.221 0.406 RESID 9 (K): N 127.151 127.151 129.244 -2.093 RESID 9 (K): HA 3.576 3.576 4.105 -0.529 RESID 9 (K): CA 54.539 54.539 58.775 -4.236 RESID 9 (K): CB 28.436 28.436 32.042 -3.606 RESID 9 (K): H 8.919 8.919 8.852 0.067 RESID 10 (S): N 116.360 116.360 114.509 1.851 RESID 10 (S): HA 4.695 4.695 4.334 0.361 RESID 10 (S): CB 56.449 56.449 63.334 -6.885 RESID 10 (S): H 9.376 9.376 7.713 1.663 RESID 11 (K): N 116.973 116.973 118.579 -1.606 RESID 11 (K): HA 4.182 4.182 4.465 -0.283 RESID 11 (K): CA 50.660 50.660 55.675 -5.014 RESID 11 (K): CB 27.948 27.948 33.371 -5.423 RESID 11 (K): H 7.088 7.088 7.662 -0.574 RESID 12 (N): N 120.352 120.352 116.768 3.584 RESID 12 (N): HA 4.595 4.595 4.410 0.185 RESID 12 (N): CA 48.251 48.251 54.536 -6.285 RESID 12 (N): CB 31.875 31.875 37.419 -5.544 RESID 12 (N): H 7.592 7.592 8.440 -0.848 RESID 13 (E): N 114.681 114.681 113.897 0.784 RESID 13 (E): HA 4.886 4.886 5.173 -0.287 RESID 13 (E): CA 49.524 49.524 54.193 -4.669 RESID 13 (E): CB 29.867 29.867 33.958 -4.091 RESID 13 (E): H 7.234 7.234 7.626 -0.392 RESID 14 (C): N 123.347 123.347 120.567 2.780 RESID 14 (C): HA 4.647 4.647 5.222 -0.575 RESID 14 (C): CA 48.477 48.477 57.141 -8.664 RESID 14 (C): CB 36.836 36.836 30.221 6.615 RESID 14 (C): H 9.649 9.649 8.827 0.822 RESID 15 (K): N 130.816 130.816 126.533 4.283 RESID 15 (K): HA 4.948 4.948 5.599 -0.651 RESID 15 (K): CA 49.058 49.058 54.441 -5.383 RESID 15 (K): CB 29.013 29.013 35.646 -6.633 RESID 15 (K): H 8.650 8.650 8.683 -0.033 RESID 16 (Y): N 126.576 126.576 119.772 6.804 RESID 16 (Y): HA 4.934 4.934 4.868 0.066 RESID 16 (Y): CA 49.496 49.496 56.445 -6.949 RESID 16 (Y): CB 35.901 35.901 40.713 -4.812 RESID 16 (Y): H 8.995 8.995 7.828 1.167 RESID 17 (K): N 120.916 120.916 121.769 -0.853 RESID 17 (K): HA 4.403 4.403 4.224 0.179 RESID 17 (K): CA 49.190 49.190 55.347 -6.157 RESID 17 (K): CB 27.483 27.483 33.295 -5.812 RESID 17 (K): H 8.399 8.399 8.734 -0.335 RESID 18 (N): N 122.206 122.206 122.106 0.100 RESID 18 (N): HA 4.019 4.019 4.650 -0.631 RESID 18 (N): CA 45.661 45.661 51.881 -6.220 RESID 18 (N): CB 32.624 32.624 39.868 -7.244 RESID 18 (N): H 7.735 7.735 8.227 -0.492 RESID 19 (S): N 113.607 113.607 115.079 -1.472 RESID 19 (S): HA 4.695 4.695 4.164 0.531 RESID 19 (S): CB 57.917 57.917 63.253 -5.336 RESID 19 (S): H 8.196 8.196 8.691 -0.495 RESID 20 (A): N 123.347 123.347 121.018 2.329 RESID 20 (A): HA 4.463 4.463 4.232 0.231 RESID 20 (A): CA 46.211 46.211 52.899 -6.688 RESID 20 (A): CB 13.533 13.533 18.592 -5.059 RESID 20 (A): H 7.409 7.409 8.071 -0.662 RESID 21 (G): N 107.557 107.557 106.108 1.449 RESID 21 (G): CA 40.148 40.148 45.041 -4.893 RESID 21 (G): H 8.162 8.162 7.517 0.645 RESID 22 (K): N 120.341 120.341 123.200 -2.859 RESID 22 (K): HA 4.327 4.327 4.256 0.071 RESID 22 (K): CA 49.030 49.030 55.839 -6.809 RESID 22 (K): CB 27.478 27.478 32.701 -5.223 RESID 22 (K): H 7.621 7.621 7.818 -0.197 RESID 23 (D): N 126.799 126.799 123.620 3.179 RESID 23 (D): HA 4.319 4.319 4.329 -0.010 RESID 23 (D): CA 50.387 50.387 54.379 -3.992 RESID 23 (D): CB 35.424 35.424 41.062 -5.638 RESID 23 (D): H 8.636 8.636 8.360 0.276 RESID 24 (T): N 122.688 122.688 117.806 4.882 RESID 24 (T): HA 4.045 4.045 4.547 -0.502 RESID 24 (T): CA 56.539 56.539 60.815 -4.276 RESID 24 (T): CB 65.315 65.315 69.978 -4.663 RESID 24 (T): H 8.791 8.791 7.836 0.955 RESID 25 (F): N 122.187 122.187 125.139 -2.952 RESID 25 (F): CA 50.994 50.994 54.858 -3.864 RESID 25 (F): CB 36.591 36.591 41.615 -5.024 RESID 25 (F): H 8.316 8.316 7.885 0.431 RESID 26 (I): N 123.106 123.106 123.281 -0.175 RESID 26 (I): HA 4.626 4.626 4.524 0.102 RESID 26 (I): CA 54.386 54.386 59.201 -4.815 RESID 26 (I): CB 36.856 36.856 42.574 -5.718 RESID 26 (I): H 9.104 9.104 8.807 0.297 RESID 27 (K): N 127.012 127.012 126.582 0.430 RESID 27 (K): HA 4.217 4.217 4.955 -0.738 RESID 27 (K): CA 52.551 52.551 55.117 -2.566 RESID 27 (K): CB 26.943 26.943 33.133 -6.190 RESID 27 (K): H 8.317 8.317 8.305 0.012 RESID 28 (C): N 119.357 119.357 122.508 -3.151 RESID 28 (C): HA 4.563 4.563 4.958 -0.395 RESID 28 (C): CA 51.307 51.307 56.718 -5.410 RESID 28 (C): CB 35.834 35.834 27.571 8.263 RESID 28 (C): H 8.402 8.402 8.990 -0.588 RESID 30 (K): N 116.694 116.694 116.530 0.164 RESID 30 (K): HA 3.975 3.975 4.458 -0.483 RESID 30 (K): CA 50.889 50.889 55.687 -4.798 RESID 30 (K): CB 27.481 27.481 32.608 -5.127 RESID 30 (K): H 8.007 8.007 8.433 -0.426 RESID 31 (F): N 117.093 117.093 120.055 -2.962 RESID 31 (F): HA 4.502 4.502 4.547 -0.045 RESID 31 (F): CA 51.435 51.435 56.336 -4.901 RESID 31 (F): CB 34.981 34.981 41.170 -6.189 RESID 31 (F): H 6.453 6.453 7.690 -1.237 RESID 32 (D): N 121.556 121.556 118.985 2.571 RESID 32 (D): HA 4.159 4.159 4.273 -0.114 RESID 32 (D): CB 35.281 35.281 41.211 -5.930 RESID 32 (D): H 8.788 8.788 7.641 1.147 RESID 33 (N): N 113.280 113.280 115.772 -2.492 RESID 33 (N): HA 4.567 4.567 4.341 0.226 RESID 33 (N): CA 48.747 48.747 54.711 -5.964 RESID 33 (N): CB 32.172 32.172 38.088 -5.916 RESID 33 (N): H 8.446 8.446 8.675 -0.229 RESID 34 (K): N 117.362 117.362 116.674 0.688 RESID 34 (K): HA 4.846 4.846 4.426 0.420 RESID 34 (K): CA 49.909 49.909 55.667 -5.758 RESID 34 (K): CB 30.146 30.146 33.910 -3.764 RESID 34 (K): H 7.652 7.652 7.528 0.124 RESID 35 (K): N 116.833 116.833 118.308 -1.475 RESID 35 (K): HA 4.512 4.512 4.433 0.079 RESID 35 (K): CA 49.738 49.738 55.532 -5.794 RESID 35 (K): CB 28.136 28.136 33.864 -5.728 RESID 35 (K): H 6.918 6.918 7.647 -0.729 RESID 36 (C): N 117.631 117.631 121.776 -4.145 RESID 36 (C): HA 4.705 4.705 4.760 -0.055 RESID 36 (C): CB 36.081 36.081 28.230 7.851 RESID 36 (C): H 8.542 8.542 8.506 0.036 RESID 37 (T): N 122.048 122.048 117.887 4.161 RESID 37 (T): HA 4.217 4.217 4.592 -0.375 RESID 37 (T): CA 57.923 57.923 60.207 -2.284 RESID 37 (T): H 10.132 10.132 8.014 2.118 RESID 38 (K): N 122.048 122.048 120.945 1.103 RESID 38 (K): HA 4.156 4.156 4.097 0.059 RESID 38 (K): CA 51.249 51.249 57.611 -6.362 RESID 38 (K): CB 29.872 29.872 32.901 -3.029 RESID 38 (K): H 7.254 7.254 8.344 -1.090 RESID 39 (D): N 124.813 124.813 125.714 -0.901 RESID 39 (D): HA 4.586 4.586 4.581 0.005 RESID 39 (D): CA 50.018 50.018 57.356 -7.338 RESID 39 (D): CB 34.753 34.753 40.638 -5.885 RESID 39 (D): H 8.785 8.785 8.667 0.118 RESID 40 (N): N 114.848 114.848 115.388 -0.540 RESID 40 (N): HA 4.270 4.270 4.544 -0.274 RESID 40 (N): CA 50.370 50.370 53.988 -3.618 RESID 40 (N): CB 31.527 31.527 38.368 -6.841 RESID 40 (N): H 9.453 9.453 8.361 1.092 RESID 41 (N): N 120.276 120.276 119.118 1.158 RESID 41 (N): HA 4.697 4.697 4.574 0.123 RESID 41 (N): CB 33.701 33.701 39.206 -5.505 RESID 41 (N): H 7.732 7.732 8.101 -0.369 RESID 42 (K): N 119.784 119.784 116.524 3.260 RESID 42 (K): HA 4.387 4.387 4.432 -0.045 RESID 42 (K): CA 51.924 51.924 55.452 -3.528 RESID 42 (K): CB 27.959 27.959 32.778 -4.819 RESID 42 (K): H 8.513 8.513 8.115 0.398 RESID 43 (C): N 114.096 114.096 120.869 -6.773 RESID 43 (C): HA 5.368 5.368 4.517 0.851 RESID 43 (C): CA 48.413 48.413 59.602 -11.190 RESID 43 (C): CB 44.569 44.569 27.437 17.132 RESID 43 (C): H 7.547 7.547 8.036 -0.489 RESID 44 (T): N 113.240 113.240 122.370 -9.130 RESID 44 (T): HA 5.245 5.245 4.575 0.670 RESID 44 (T): CA 54.725 54.725 60.554 -5.830 RESID 44 (T): CB 66.847 66.847 71.936 -5.089 RESID 44 (T): H 9.020 9.020 8.058 0.962 RESID 45 (V): N 121.946 121.946 121.073 0.873 RESID 45 (V): HA 4.508 4.508 4.238 0.270 RESID 45 (V): CA 55.407 55.407 61.127 -5.720 RESID 45 (V): CB 30.598 30.598 32.584 -1.986 RESID 45 (V): H 8.583 8.583 7.862 0.721 RESID 46 (D): N 126.557 126.557 128.399 -1.842 RESID 46 (D): HA 5.266 5.266 4.887 0.379 RESID 46 (D): CA 46.780 46.780 53.248 -6.468 RESID 46 (D): CB 37.444 37.444 44.790 -7.346 RESID 46 (D): H 8.574 8.574 8.358 0.216 RESID 47 (T): N 114.542 114.542 109.791 4.751 RESID 47 (T): HA 4.168 4.168 4.517 -0.349 RESID 47 (T): CA 58.063 58.063 61.699 -3.636 RESID 47 (T): CB 63.665 63.665 69.661 -5.996 RESID 47 (T): H 9.049 9.049 8.126 0.923 RESID 48 (Y): N 123.857 123.857 122.476 1.381 RESID 48 (Y): HA 4.396 4.396 4.413 -0.017 RESID 48 (Y): CA 54.940 54.940 59.906 -4.966 RESID 48 (Y): CB 33.115 33.115 38.717 -5.602 RESID 48 (Y): H 8.829 8.829 7.984 0.845 RESID 49 (N): N 113.728 113.728 115.838 -2.110 RESID 49 (N): HA 4.495 4.495 4.655 -0.160 RESID 49 (N): CA 46.595 46.595 52.810 -6.215 RESID 49 (N): CB 33.140 33.140 38.086 -4.946 RESID 49 (N): H 7.480 7.480 8.252 -0.772 RESID 50 (N): N 117.093 117.093 115.198 1.895 RESID 50 (N): HA 4.216 4.216 4.351 -0.135 RESID 50 (N): CA 49.045 49.045 54.092 -5.047 RESID 50 (N): CB 31.642 31.642 37.171 -5.529 RESID 50 (N): H 7.916 7.916 8.032 -0.116 RESID 51 (A): N 121.083 121.083 120.653 0.430 RESID 51 (A): HA 4.408 4.408 4.446 -0.038 RESID 51 (A): CA 47.083 47.083 52.322 -5.239 RESID 51 (A): CB 14.993 14.993 20.082 -5.089 RESID 51 (A): H 7.796 7.796 7.958 -0.162 RESID 52 (V): N 125.472 125.472 120.484 4.988 RESID 52 (V): HA 4.917 4.917 4.201 0.716 RESID 52 (V): CA 55.289 55.289 60.957 -5.668 RESID 52 (V): CB 29.747 29.747 33.967 -4.220 RESID 52 (V): H 8.247 8.247 8.062 0.185 RESID 53 (D): N 125.852 125.852 124.187 1.665 RESID 53 (D): HA 4.934 4.934 4.746 0.188 RESID 53 (D): CA 47.703 47.703 53.258 -5.555 RESID 53 (D): CB 38.218 38.218 39.026 -0.808 RESID 53 (D): H 8.613 8.613 8.296 0.317 RESID 54 (C): N 122.530 122.530 120.791 1.739 RESID 54 (C): HA 4.726 4.726 4.652 0.074 RESID 54 (C): CA 50.854 50.854 59.013 -8.159 RESID 54 (C): CB 39.154 39.154 29.250 9.904 RESID 54 (C): H 8.621 8.621 8.186 0.435 N HA C CA CB H RESID 3 (Y): 3.111 0.185 ----- -6.599 -4.628 0.954 RESID 4 (T): -4.188 0.612 ----- -6.886 -3.640 0.248 RESID 5 (G): 3.352 ----- ----- -4.672 ----- 1.251 RESID 6 (K): 3.866 0.351 ----- -5.673 -3.299 0.446 RESID 7 (C): -1.080 0.842 ----- -8.851 10.136 1.109 RESID 8 (T): -6.185 -0.045 ----- -6.048 -4.539 0.406 RESID 9 (K): -2.093 -0.529 ----- -4.236 -3.606 0.067 RESID 10 (S): 1.851 0.361 ----- ----- -6.885 1.663 RESID 11 (K): -1.606 -0.283 ----- -5.014 -5.423 -0.574 RESID 12 (N): 3.584 0.185 ----- -6.285 -5.544 -0.848 RESID 13 (E): 0.784 -0.287 ----- -4.669 -4.091 -0.392 RESID 14 (C): 2.780 -0.575 ----- -8.664 6.615 0.822 RESID 15 (K): 4.283 -0.651 ----- -5.383 -6.633 -0.033 RESID 16 (Y): 6.804 0.066 ----- -6.949 -4.812 1.167 RESID 17 (K): -0.853 0.179 ----- -6.157 -5.812 -0.335 RESID 18 (N): 0.100 -0.631 ----- -6.220 -7.244 -0.492 RESID 19 (S): -1.472 0.531 ----- ----- -5.336 -0.495 RESID 20 (A): 2.329 0.231 ----- -6.688 -5.059 -0.662 RESID 21 (G): 1.449 ----- ----- -4.893 ----- 0.645 RESID 22 (K): -2.859 0.071 ----- -6.809 -5.223 -0.197 RESID 23 (D): 3.179 -0.010 ----- -3.992 -5.638 0.276 RESID 24 (T): 4.882 -0.502 ----- -4.276 -4.663 0.955 RESID 25 (F): -2.952 ----- ----- -3.864 -5.024 0.431 RESID 26 (I): -0.175 0.102 ----- -4.815 -5.718 0.297 RESID 27 (K): 0.430 -0.738 ----- -2.566 -6.190 0.012 RESID 28 (C): -3.151 -0.395 ----- -5.410 8.263 -0.588 RESID 30 (K): 0.164 -0.483 ----- -4.798 -5.127 -0.426 RESID 31 (F): -2.962 -0.045 ----- -4.901 -6.189 -1.237 RESID 32 (D): 2.571 -0.114 ----- ----- -5.930 1.147 RESID 33 (N): -2.492 0.226 ----- -5.964 -5.916 -0.229 RESID 34 (K): 0.688 0.420 ----- -5.758 -3.764 0.124 RESID 35 (K): -1.475 0.079 ----- -5.794 -5.728 -0.729 RESID 36 (C): -4.145 -0.055 ----- ----- 7.851 0.036 RESID 37 (T): 4.161 -0.375 ----- -2.284 ----- 2.118 RESID 38 (K): 1.103 0.059 ----- -6.362 -3.029 -1.090 RESID 39 (D): -0.901 0.005 ----- -7.338 -5.885 0.118 RESID 40 (N): -0.540 -0.274 ----- -3.618 -6.841 1.092 RESID 41 (N): 1.158 0.123 ----- ----- -5.505 -0.369 RESID 42 (K): 3.260 -0.045 ----- -3.528 -4.819 0.398 RESID 43 (C): -6.773 0.851 ----- -11.190 17.132 -0.489 RESID 44 (T): -9.130 0.670 ----- -5.830 -5.089 0.962 RESID 45 (V): 0.873 0.270 ----- -5.720 -1.986 0.721 RESID 46 (D): -1.842 0.379 ----- -6.468 -7.346 0.216 RESID 47 (T): 4.751 -0.349 ----- -3.636 -5.996 0.923 RESID 48 (Y): 1.381 -0.017 ----- -4.966 -5.602 0.845 RESID 49 (N): -2.110 -0.160 ----- -6.215 -4.946 -0.772 RESID 50 (N): 1.895 -0.135 ----- -5.047 -5.529 -0.116 RESID 51 (A): 0.430 -0.038 ----- -5.239 -5.089 -0.162 RESID 52 (V): 4.988 0.716 ----- -5.668 -4.220 0.185 RESID 53 (D): 1.665 0.188 ----- -5.555 -0.808 0.317 RESID 54 (C): 1.739 0.074 ----- -8.159 9.904 0.435 DATA CS_STAT_INFO N RMS: 3.194 ppm Count: 52 Average Difference: -0.289 +/- 3.212 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 53 Average Difference: -0.005 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.867 ppm Count: 46 Average Difference: 5.645 +/- 1.619 ppm DATA CS_STAT_INFO CB RMS: 6.179 ppm Count: 48 Average Difference: 3.218 +/- 5.330 ppm DATA CS_STAT_INFO HN RMS: 0.739 ppm Count: 52 Average Difference: -0.189 +/- 0.721 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.884 119.884 120.468 -0.584 RESID 2 (K): HA 4.693 4.693 4.379 0.314 RESID 2 (K): H 8.204 8.204 8.486 -0.282 RESID 3 (Y): N 122.994 122.994 120.546 2.448 RESID 3 (Y): HA 4.840 4.840 4.735 0.105 RESID 3 (Y): CA 51.114 51.114 56.590 -5.476 RESID 3 (Y): CB 36.993 36.993 41.129 -4.136 RESID 3 (Y): H 8.958 8.958 8.184 0.774 RESID 4 (T): N 116.889 116.889 116.860 0.029 RESID 4 (T): HA 5.047 5.047 4.447 0.600 RESID 4 (T): CA 56.171 56.171 62.500 -6.329 RESID 4 (T): CB 65.090 65.090 68.907 -3.817 RESID 4 (T): H 8.859 8.859 8.725 0.134 RESID 5 (G): N 115.377 115.377 110.761 4.616 RESID 5 (G): CA 39.452 39.452 45.135 -5.683 RESID 5 (G): H 9.107 9.107 7.901 1.206 RESID 6 (K): N 121.194 121.194 117.795 3.399 RESID 6 (K): HA 5.393 5.393 5.257 0.136 RESID 6 (K): CA 48.953 48.953 54.468 -5.515 RESID 6 (K): CB 32.341 32.341 35.829 -3.488 RESID 6 (K): H 8.391 8.391 8.035 0.356 RESID 7 (C): N 122.568 122.568 122.765 -0.197 RESID 7 (C): HA 6.350 6.350 5.379 0.971 RESID 7 (C): CA 47.748 47.748 56.656 -8.908 RESID 7 (C): CB 39.963 39.963 29.745 10.218 RESID 7 (C): H 9.802 9.802 8.818 0.984 RESID 8 (T): N 112.882 112.882 119.350 -6.468 RESID 8 (T): HA 4.715 4.715 4.616 0.099 RESID 8 (T): CA 54.652 54.652 60.340 -5.689 RESID 8 (T): CB 65.734 65.734 70.328 -4.594 RESID 8 (T): H 8.627 8.627 8.493 0.134 RESID 9 (K): N 127.151 127.151 128.652 -1.501 RESID 9 (K): HA 3.576 3.576 4.078 -0.502 RESID 9 (K): CA 54.539 54.539 58.622 -4.083 RESID 9 (K): CB 28.436 28.436 32.228 -3.792 RESID 9 (K): H 8.919 8.919 8.958 -0.039 RESID 10 (S): N 116.360 116.360 114.012 2.348 RESID 10 (S): HA 4.695 4.695 4.299 0.396 RESID 10 (S): CB 56.449 56.449 63.627 -7.178 RESID 10 (S): H 9.376 9.376 7.779 1.597 RESID 11 (K): N 116.973 116.973 118.210 -1.237 RESID 11 (K): HA 4.182 4.182 4.441 -0.259 RESID 11 (K): CA 50.660 50.660 55.810 -5.151 RESID 11 (K): CB 27.948 27.948 33.191 -5.244 RESID 11 (K): H 7.088 7.088 7.583 -0.495 RESID 12 (N): N 120.352 120.352 116.735 3.617 RESID 12 (N): HA 4.595 4.595 4.346 0.249 RESID 12 (N): CA 48.251 48.251 54.602 -6.351 RESID 12 (N): CB 31.875 31.875 37.491 -5.616 RESID 12 (N): H 7.592 7.592 8.212 -0.620 RESID 13 (E): N 114.681 114.681 113.683 0.998 RESID 13 (E): HA 4.886 4.886 5.177 -0.291 RESID 13 (E): CA 49.524 49.524 54.071 -4.547 RESID 13 (E): CB 29.867 29.867 34.137 -4.270 RESID 13 (E): H 7.234 7.234 7.637 -0.403 RESID 14 (C): N 123.347 123.347 118.588 4.759 RESID 14 (C): HA 4.647 4.647 5.242 -0.595 RESID 14 (C): CA 48.477 48.477 57.270 -8.793 RESID 14 (C): CB 36.836 36.836 30.784 6.052 RESID 14 (C): H 9.649 9.649 8.448 1.201 RESID 15 (K): N 130.816 130.816 122.461 8.355 RESID 15 (K): HA 4.948 4.948 5.727 -0.779 RESID 15 (K): CA 49.058 49.058 54.913 -5.854 RESID 15 (K): CB 29.013 29.013 36.011 -6.998 RESID 15 (K): H 8.650 8.650 8.516 0.134 RESID 16 (Y): N 126.576 126.576 119.947 6.629 RESID 16 (Y): HA 4.934 4.934 4.956 -0.022 RESID 16 (Y): CA 49.496 49.496 56.234 -6.738 RESID 16 (Y): CB 35.901 35.901 41.885 -5.984 RESID 16 (Y): H 8.995 8.995 8.031 0.964 RESID 17 (K): N 120.916 120.916 122.876 -1.960 RESID 17 (K): HA 4.403 4.403 4.270 0.133 RESID 17 (K): CA 49.190 49.190 55.397 -6.207 RESID 17 (K): CB 27.483 27.483 33.053 -5.570 RESID 17 (K): H 8.399 8.399 8.721 -0.322 RESID 18 (N): N 122.206 122.206 123.763 -1.557 RESID 18 (N): HA 4.019 4.019 4.740 -0.721 RESID 18 (N): CA 45.661 45.661 51.974 -6.312 RESID 18 (N): CB 32.624 32.624 39.189 -6.565 RESID 18 (N): H 7.735 7.735 8.301 -0.566 RESID 19 (S): N 113.607 113.607 115.530 -1.923 RESID 19 (S): HA 4.695 4.695 4.117 0.578 RESID 19 (S): CB 57.917 57.917 63.101 -5.184 RESID 19 (S): H 8.196 8.196 8.708 -0.512 RESID 20 (A): N 123.347 123.347 120.560 2.787 RESID 20 (A): HA 4.463 4.463 4.219 0.244 RESID 20 (A): CA 46.211 46.211 52.683 -6.472 RESID 20 (A): CB 13.533 13.533 18.399 -4.866 RESID 20 (A): H 7.409 7.409 8.044 -0.635 RESID 21 (G): N 107.557 107.557 106.616 0.941 RESID 21 (G): CA 40.148 40.148 45.052 -4.904 RESID 21 (G): H 8.162 8.162 7.682 0.480 RESID 22 (K): N 120.341 120.341 123.342 -3.001 RESID 22 (K): HA 4.327 4.327 4.453 -0.126 RESID 22 (K): CA 49.030 49.030 55.261 -6.231 RESID 22 (K): CB 27.478 27.478 32.690 -5.212 RESID 22 (K): H 7.621 7.621 7.891 -0.270 RESID 23 (D): N 126.799 126.799 125.153 1.646 RESID 23 (D): HA 4.319 4.319 4.307 0.012 RESID 23 (D): CA 50.387 50.387 54.326 -3.939 RESID 23 (D): CB 35.424 35.424 41.077 -5.653 RESID 23 (D): H 8.636 8.636 8.491 0.145 RESID 24 (T): N 122.688 122.688 116.965 5.723 RESID 24 (T): HA 4.045 4.045 4.570 -0.525 RESID 24 (T): CA 56.539 56.539 60.804 -4.265 RESID 24 (T): CB 65.315 65.315 70.242 -4.927 RESID 24 (T): H 8.791 8.791 7.709 1.082 RESID 25 (F): N 122.187 122.187 127.187 -5.000 RESID 25 (F): CA 50.994 50.994 54.869 -3.875 RESID 25 (F): CB 36.591 36.591 41.164 -4.573 RESID 25 (F): H 8.316 8.316 7.954 0.362 RESID 26 (I): N 123.106 123.106 124.075 -0.969 RESID 26 (I): HA 4.626 4.626 4.478 0.148 RESID 26 (I): CA 54.386 54.386 59.337 -4.951 RESID 26 (I): CB 36.856 36.856 42.410 -5.554 RESID 26 (I): H 9.104 9.104 8.396 0.708 RESID 27 (K): N 127.012 127.012 126.753 0.259 RESID 27 (K): HA 4.217 4.217 4.709 -0.492 RESID 27 (K): CA 52.551 52.551 55.166 -2.615 RESID 27 (K): CB 26.943 26.943 32.671 -5.728 RESID 27 (K): H 8.317 8.317 8.294 0.023 RESID 28 (C): N 119.357 119.357 122.922 -3.565 RESID 28 (C): HA 4.563 4.563 4.953 -0.390 RESID 28 (C): CA 51.307 51.307 56.877 -5.570 RESID 28 (C): CB 35.834 35.834 27.864 7.970 RESID 28 (C): H 8.402 8.402 8.793 -0.391 RESID 30 (K): N 116.694 116.694 116.518 0.176 RESID 30 (K): HA 3.975 3.975 4.501 -0.526 RESID 30 (K): CA 50.889 50.889 55.298 -4.409 RESID 30 (K): CB 27.481 27.481 32.421 -4.940 RESID 30 (K): H 8.007 8.007 8.449 -0.442 RESID 31 (F): N 117.093 117.093 120.020 -2.927 RESID 31 (F): HA 4.502 4.502 4.587 -0.085 RESID 31 (F): CA 51.435 51.435 57.229 -5.794 RESID 31 (F): CB 34.981 34.981 41.120 -6.138 RESID 31 (F): H 6.453 6.453 7.645 -1.192 RESID 32 (D): N 121.556 121.556 120.506 1.050 RESID 32 (D): HA 4.159 4.159 4.339 -0.180 RESID 32 (D): CB 35.281 35.281 41.252 -5.971 RESID 32 (D): H 8.788 8.788 7.760 1.028 RESID 33 (N): N 113.280 113.280 116.190 -2.910 RESID 33 (N): HA 4.567 4.567 4.371 0.196 RESID 33 (N): CA 48.747 48.747 54.733 -5.986 RESID 33 (N): CB 32.172 32.172 38.012 -5.840 RESID 33 (N): H 8.446 8.446 8.714 -0.268 RESID 34 (K): N 117.362 117.362 116.363 0.999 RESID 34 (K): HA 4.846 4.846 4.486 0.360 RESID 34 (K): CA 49.909 49.909 55.355 -5.446 RESID 34 (K): CB 30.146 30.146 33.288 -3.142 RESID 34 (K): H 7.652 7.652 7.680 -0.028 RESID 35 (K): N 116.833 116.833 118.691 -1.858 RESID 35 (K): HA 4.512 4.512 4.432 0.080 RESID 35 (K): CA 49.738 49.738 55.857 -6.119 RESID 35 (K): CB 28.136 28.136 33.579 -5.443 RESID 35 (K): H 6.918 6.918 7.678 -0.760 RESID 36 (C): N 117.631 117.631 121.398 -3.767 RESID 36 (C): HA 4.705 4.705 4.758 -0.053 RESID 36 (C): CB 36.081 36.081 28.855 7.226 RESID 36 (C): H 8.542 8.542 8.542 -0.000 RESID 37 (T): N 122.048 122.048 120.494 1.554 RESID 37 (T): HA 4.217 4.217 4.690 -0.473 RESID 37 (T): CA 57.923 57.923 60.871 -2.949 RESID 37 (T): H 10.132 10.132 8.137 1.995 RESID 38 (K): N 122.048 122.048 121.641 0.407 RESID 38 (K): HA 4.156 4.156 4.074 0.082 RESID 38 (K): CA 51.249 51.249 57.252 -6.003 RESID 38 (K): CB 29.872 29.872 33.334 -3.462 RESID 38 (K): H 7.254 7.254 8.404 -1.150 RESID 39 (D): N 124.813 124.813 120.816 3.997 RESID 39 (D): HA 4.586 4.586 4.481 0.105 RESID 39 (D): CA 50.018 50.018 57.671 -7.653 RESID 39 (D): CB 34.753 34.753 40.648 -5.895 RESID 39 (D): H 8.785 8.785 8.781 0.004 RESID 40 (N): N 114.848 114.848 116.438 -1.590 RESID 40 (N): HA 4.270 4.270 4.599 -0.329 RESID 40 (N): CA 50.370 50.370 53.380 -3.010 RESID 40 (N): CB 31.527 31.527 38.277 -6.750 RESID 40 (N): H 9.453 9.453 8.393 1.060 RESID 41 (N): N 120.276 120.276 118.549 1.727 RESID 41 (N): HA 4.697 4.697 4.497 0.200 RESID 41 (N): CB 33.701 33.701 38.917 -5.216 RESID 41 (N): H 7.732 7.732 8.133 -0.401 RESID 42 (K): N 119.784 119.784 116.251 3.533 RESID 42 (K): HA 4.387 4.387 4.426 -0.039 RESID 42 (K): CA 51.924 51.924 55.529 -3.604 RESID 42 (K): CB 27.959 27.959 32.874 -4.915 RESID 42 (K): H 8.513 8.513 8.227 0.286 RESID 43 (C): N 114.096 114.096 121.043 -6.947 RESID 43 (C): HA 5.368 5.368 4.504 0.864 RESID 43 (C): CA 48.413 48.413 59.698 -11.285 RESID 43 (C): CB 44.569 44.569 27.376 17.193 RESID 43 (C): H 7.547 7.547 8.247 -0.700 RESID 44 (T): N 113.240 113.240 120.238 -6.998 RESID 44 (T): HA 5.245 5.245 4.515 0.730 RESID 44 (T): CA 54.725 54.725 60.026 -5.301 RESID 44 (T): CB 66.847 66.847 71.547 -4.700 RESID 44 (T): H 9.020 9.020 8.037 0.983 RESID 45 (V): N 121.946 121.946 121.873 0.073 RESID 45 (V): HA 4.508 4.508 4.487 0.021 RESID 45 (V): CA 55.407 55.407 60.641 -5.234 RESID 45 (V): CB 30.598 30.598 32.783 -2.185 RESID 45 (V): H 8.583 8.583 8.428 0.155 RESID 46 (D): N 126.557 126.557 129.570 -3.013 RESID 46 (D): HA 5.266 5.266 5.024 0.242 RESID 46 (D): CA 46.780 46.780 54.154 -7.375 RESID 46 (D): CB 37.444 37.444 44.485 -7.041 RESID 46 (D): H 8.574 8.574 8.196 0.378 RESID 47 (T): N 114.542 114.542 115.447 -0.905 RESID 47 (T): HA 4.168 4.168 4.400 -0.232 RESID 47 (T): CA 58.063 58.063 61.763 -3.700 RESID 47 (T): CB 63.665 63.665 69.178 -5.513 RESID 47 (T): H 9.049 9.049 8.365 0.684 RESID 48 (Y): N 123.857 123.857 121.287 2.570 RESID 48 (Y): HA 4.396 4.396 4.457 -0.061 RESID 48 (Y): CA 54.940 54.940 59.928 -4.988 RESID 48 (Y): CB 33.115 33.115 38.340 -5.225 RESID 48 (Y): H 8.829 8.829 8.111 0.718 RESID 49 (N): N 113.728 113.728 115.952 -2.224 RESID 49 (N): HA 4.495 4.495 4.717 -0.222 RESID 49 (N): CA 46.595 46.595 52.754 -6.159 RESID 49 (N): CB 33.140 33.140 38.498 -5.358 RESID 49 (N): H 7.480 7.480 8.218 -0.738 RESID 50 (N): N 117.093 117.093 115.634 1.459 RESID 50 (N): HA 4.216 4.216 4.381 -0.165 RESID 50 (N): CA 49.045 49.045 54.290 -5.245 RESID 50 (N): CB 31.642 31.642 37.709 -6.067 RESID 50 (N): H 7.916 7.916 7.560 0.356 RESID 51 (A): N 121.083 121.083 120.106 0.977 RESID 51 (A): HA 4.408 4.408 4.549 -0.141 RESID 51 (A): CA 47.083 47.083 51.416 -4.333 RESID 51 (A): CB 14.993 14.993 20.398 -5.405 RESID 51 (A): H 7.796 7.796 7.433 0.363 RESID 52 (V): N 125.472 125.472 120.719 4.753 RESID 52 (V): HA 4.917 4.917 4.081 0.836 RESID 52 (V): CA 55.289 55.289 61.519 -6.230 RESID 52 (V): CB 29.747 29.747 32.647 -2.900 RESID 52 (V): H 8.247 8.247 7.961 0.286 RESID 53 (D): N 125.852 125.852 124.139 1.713 RESID 53 (D): HA 4.934 4.934 4.845 0.089 RESID 53 (D): CA 47.703 47.703 53.634 -5.931 RESID 53 (D): CB 38.218 38.218 39.301 -1.083 RESID 53 (D): H 8.613 8.613 8.312 0.301 RESID 54 (C): N 122.530 122.530 121.317 1.213 RESID 54 (C): HA 4.726 4.726 4.616 0.110 RESID 54 (C): CA 50.854 50.854 58.868 -8.014 RESID 54 (C): CB 39.154 39.154 28.830 10.324 RESID 54 (C): H 8.621 8.621 8.158 0.463 N HA C CA CB H RESID 3 (Y): 2.448 0.105 ----- -5.476 -4.136 0.774 RESID 4 (T): 0.029 0.600 ----- -6.329 -3.817 0.134 RESID 5 (G): 4.616 ----- ----- -5.683 ----- 1.206 RESID 6 (K): 3.399 0.136 ----- -5.515 -3.488 0.356 RESID 7 (C): -0.197 0.971 ----- -8.908 10.218 0.984 RESID 8 (T): -6.468 0.099 ----- -5.689 -4.594 0.134 RESID 9 (K): -1.501 -0.502 ----- -4.083 -3.792 -0.039 RESID 10 (S): 2.348 0.396 ----- ----- -7.178 1.597 RESID 11 (K): -1.237 -0.259 ----- -5.151 -5.244 -0.495 RESID 12 (N): 3.617 0.249 ----- -6.351 -5.616 -0.620 RESID 13 (E): 0.998 -0.291 ----- -4.547 -4.270 -0.403 RESID 14 (C): 4.759 -0.595 ----- -8.793 6.052 1.201 RESID 15 (K): 8.355 -0.779 ----- -5.854 -6.998 0.134 RESID 16 (Y): 6.629 -0.022 ----- -6.738 -5.984 0.964 RESID 17 (K): -1.960 0.133 ----- -6.207 -5.570 -0.322 RESID 18 (N): -1.557 -0.721 ----- -6.312 -6.565 -0.566 RESID 19 (S): -1.923 0.578 ----- ----- -5.184 -0.512 RESID 20 (A): 2.787 0.244 ----- -6.472 -4.866 -0.635 RESID 21 (G): 0.941 ----- ----- -4.904 ----- 0.480 RESID 22 (K): -3.001 -0.126 ----- -6.231 -5.212 -0.270 RESID 23 (D): 1.646 0.012 ----- -3.939 -5.653 0.145 RESID 24 (T): 5.723 -0.525 ----- -4.265 -4.927 1.082 RESID 25 (F): -5.000 ----- ----- -3.875 -4.573 0.362 RESID 26 (I): -0.969 0.148 ----- -4.951 -5.554 0.708 RESID 27 (K): 0.259 -0.492 ----- -2.615 -5.728 0.023 RESID 28 (C): -3.565 -0.390 ----- -5.570 7.970 -0.391 RESID 30 (K): 0.176 -0.526 ----- -4.409 -4.940 -0.442 RESID 31 (F): -2.927 -0.085 ----- -5.794 -6.138 -1.192 RESID 32 (D): 1.050 -0.180 ----- ----- -5.971 1.028 RESID 33 (N): -2.910 0.196 ----- -5.986 -5.840 -0.268 RESID 34 (K): 0.999 0.360 ----- -5.446 -3.142 -0.028 RESID 35 (K): -1.858 0.080 ----- -6.119 -5.443 -0.760 RESID 36 (C): -3.767 -0.053 ----- ----- 7.226 -0.000 RESID 37 (T): 1.554 -0.473 ----- -2.949 ----- 1.995 RESID 38 (K): 0.407 0.082 ----- -6.003 -3.462 -1.150 RESID 39 (D): 3.997 0.105 ----- -7.653 -5.895 0.004 RESID 40 (N): -1.590 -0.329 ----- -3.010 -6.750 1.060 RESID 41 (N): 1.727 0.200 ----- ----- -5.216 -0.401 RESID 42 (K): 3.533 -0.039 ----- -3.604 -4.915 0.286 RESID 43 (C): -6.947 0.864 ----- -11.285 17.193 -0.700 RESID 44 (T): -6.998 0.730 ----- -5.301 -4.700 0.983 RESID 45 (V): 0.073 0.021 ----- -5.234 -2.185 0.155 RESID 46 (D): -3.013 0.242 ----- -7.375 -7.041 0.378 RESID 47 (T): -0.905 -0.232 ----- -3.700 -5.513 0.684 RESID 48 (Y): 2.570 -0.061 ----- -4.988 -5.225 0.718 RESID 49 (N): -2.224 -0.222 ----- -6.159 -5.358 -0.738 RESID 50 (N): 1.459 -0.165 ----- -5.245 -6.067 0.356 RESID 51 (A): 0.977 -0.141 ----- -4.333 -5.405 0.363 RESID 52 (V): 4.753 0.836 ----- -6.230 -2.900 0.286 RESID 53 (D): 1.713 0.089 ----- -5.931 -1.083 0.301 RESID 54 (C): 1.213 0.110 ----- -8.014 10.324 0.463 DATA CS_STAT_INFO N RMS: 3.296 ppm Count: 52 Average Difference: -0.263 +/- 3.317 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 53 Average Difference: 0.003 +/- 0.407 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: 5.860 ppm Count: 46 Average Difference: 5.635 +/- 1.623 ppm DATA CS_STAT_INFO CB RMS: 6.120 ppm Count: 48 Average Difference: 3.191 +/- 5.278 ppm DATA CS_STAT_INFO HN RMS: 0.709 ppm Count: 52 Average Difference: -0.176 +/- 0.694 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.884 119.884 120.664 -0.780 RESID 2 (K): HA 4.693 4.693 4.553 0.140 RESID 2 (K): H 8.204 8.204 8.649 -0.445 RESID 3 (Y): N 122.994 122.994 120.007 2.987 RESID 3 (Y): HA 4.840 4.840 4.666 0.174 RESID 3 (Y): CA 51.114 51.114 57.095 -5.981 RESID 3 (Y): CB 36.993 36.993 41.634 -4.641 RESID 3 (Y): H 8.958 8.958 7.939 1.019 RESID 4 (T): N 116.889 116.889 119.458 -2.569 RESID 4 (T): HA 5.047 5.047 4.448 0.599 RESID 4 (T): CA 56.171 56.171 62.559 -6.388 RESID 4 (T): CB 65.090 65.090 69.110 -4.020 RESID 4 (T): H 8.859 8.859 8.564 0.295 RESID 5 (G): N 115.377 115.377 112.128 3.249 RESID 5 (G): CA 39.452 39.452 44.497 -5.045 RESID 5 (G): H 9.107 9.107 7.993 1.114 RESID 6 (K): N 121.194 121.194 118.727 2.467 RESID 6 (K): HA 5.393 5.393 4.978 0.415 RESID 6 (K): CA 48.953 48.953 54.428 -5.475 RESID 6 (K): CB 32.341 32.341 35.001 -2.660 RESID 6 (K): H 8.391 8.391 8.033 0.358 RESID 7 (C): N 122.568 122.568 122.789 -0.221 RESID 7 (C): HA 6.350 6.350 5.504 0.846 RESID 7 (C): CA 47.748 47.748 56.764 -9.016 RESID 7 (C): CB 39.963 39.963 30.191 9.772 RESID 7 (C): H 9.802 9.802 8.699 1.103 RESID 8 (T): N 112.882 112.882 119.753 -6.871 RESID 8 (T): HA 4.715 4.715 4.584 0.131 RESID 8 (T): CA 54.652 54.652 60.490 -5.838 RESID 8 (T): CB 65.734 65.734 70.362 -4.628 RESID 8 (T): H 8.627 8.627 8.430 0.197 RESID 9 (K): N 127.151 127.151 129.794 -2.643 RESID 9 (K): HA 3.576 3.576 4.109 -0.533 RESID 9 (K): CA 54.539 54.539 58.513 -3.974 RESID 9 (K): CB 28.436 28.436 32.128 -3.692 RESID 9 (K): H 8.919 8.919 8.987 -0.068 RESID 10 (S): N 116.360 116.360 114.497 1.863 RESID 10 (S): HA 4.695 4.695 4.258 0.437 RESID 10 (S): CB 56.449 56.449 63.457 -7.008 RESID 10 (S): H 9.376 9.376 7.792 1.584 RESID 11 (K): N 116.973 116.973 118.561 -1.588 RESID 11 (K): HA 4.182 4.182 4.445 -0.263 RESID 11 (K): CA 50.660 50.660 55.311 -4.651 RESID 11 (K): CB 27.948 27.948 33.509 -5.561 RESID 11 (K): H 7.088 7.088 7.731 -0.643 RESID 12 (N): N 120.352 120.352 116.984 3.368 RESID 12 (N): HA 4.595 4.595 4.364 0.231 RESID 12 (N): CA 48.251 48.251 54.531 -6.280 RESID 12 (N): CB 31.875 31.875 37.465 -5.590 RESID 12 (N): H 7.592 7.592 8.524 -0.932 RESID 13 (E): N 114.681 114.681 113.918 0.763 RESID 13 (E): HA 4.886 4.886 5.212 -0.326 RESID 13 (E): CA 49.524 49.524 54.299 -4.775 RESID 13 (E): CB 29.867 29.867 34.033 -4.166 RESID 13 (E): H 7.234 7.234 7.634 -0.400 RESID 14 (C): N 123.347 123.347 119.595 3.752 RESID 14 (C): HA 4.647 4.647 5.249 -0.602 RESID 14 (C): CA 48.477 48.477 56.984 -8.508 RESID 14 (C): CB 36.836 36.836 30.885 5.951 RESID 14 (C): H 9.649 9.649 8.717 0.932 RESID 15 (K): N 130.816 130.816 123.689 7.127 RESID 15 (K): HA 4.948 4.948 5.480 -0.532 RESID 15 (K): CA 49.058 49.058 54.905 -5.847 RESID 15 (K): CB 29.013 29.013 35.504 -6.491 RESID 15 (K): H 8.650 8.650 8.448 0.202 RESID 16 (Y): N 126.576 126.576 119.950 6.626 RESID 16 (Y): HA 4.934 4.934 4.877 0.057 RESID 16 (Y): CA 49.496 49.496 56.518 -7.022 RESID 16 (Y): CB 35.901 35.901 40.891 -4.990 RESID 16 (Y): H 8.995 8.995 7.754 1.241 RESID 17 (K): N 120.916 120.916 122.654 -1.738 RESID 17 (K): HA 4.403 4.403 4.307 0.096 RESID 17 (K): CA 49.190 49.190 55.704 -6.514 RESID 17 (K): CB 27.483 27.483 33.470 -5.987 RESID 17 (K): H 8.399 8.399 8.878 -0.479 RESID 18 (N): N 122.206 122.206 122.804 -0.598 RESID 18 (N): HA 4.019 4.019 4.722 -0.703 RESID 18 (N): CA 45.661 45.661 52.047 -6.386 RESID 18 (N): CB 32.624 32.624 39.673 -7.049 RESID 18 (N): H 7.735 7.735 8.304 -0.569 RESID 19 (S): N 113.607 113.607 114.965 -1.358 RESID 19 (S): HA 4.695 4.695 4.133 0.562 RESID 19 (S): CB 57.917 57.917 63.231 -5.314 RESID 19 (S): H 8.196 8.196 8.635 -0.439 RESID 20 (A): N 123.347 123.347 121.134 2.213 RESID 20 (A): HA 4.463 4.463 4.158 0.305 RESID 20 (A): CA 46.211 46.211 53.060 -6.849 RESID 20 (A): CB 13.533 13.533 18.706 -5.173 RESID 20 (A): H 7.409 7.409 8.047 -0.638 RESID 21 (G): N 107.557 107.557 105.109 2.448 RESID 21 (G): CA 40.148 40.148 44.939 -4.791 RESID 21 (G): H 8.162 8.162 7.638 0.524 RESID 22 (K): N 120.341 120.341 122.567 -2.226 RESID 22 (K): HA 4.327 4.327 4.331 -0.004 RESID 22 (K): CA 49.030 49.030 55.752 -6.722 RESID 22 (K): CB 27.478 27.478 32.710 -5.232 RESID 22 (K): H 7.621 7.621 7.821 -0.200 RESID 23 (D): N 126.799 126.799 125.011 1.788 RESID 23 (D): HA 4.319 4.319 4.392 -0.073 RESID 23 (D): CA 50.387 50.387 55.166 -4.779 RESID 23 (D): CB 35.424 35.424 41.181 -5.757 RESID 23 (D): H 8.636 8.636 8.404 0.232 RESID 24 (T): N 122.688 122.688 117.531 5.157 RESID 24 (T): HA 4.045 4.045 4.674 -0.629 RESID 24 (T): CA 56.539 56.539 60.990 -4.451 RESID 24 (T): CB 65.315 65.315 70.247 -4.932 RESID 24 (T): H 8.791 8.791 7.942 0.849 RESID 25 (F): N 122.187 122.187 126.181 -3.994 RESID 25 (F): CA 50.994 50.994 54.985 -3.991 RESID 25 (F): CB 36.591 36.591 41.852 -5.261 RESID 25 (F): H 8.316 8.316 8.186 0.130 RESID 26 (I): N 123.106 123.106 124.336 -1.230 RESID 26 (I): HA 4.626 4.626 4.403 0.223 RESID 26 (I): CA 54.386 54.386 59.543 -5.157 RESID 26 (I): CB 36.856 36.856 42.524 -5.668 RESID 26 (I): H 9.104 9.104 8.760 0.344 RESID 27 (K): N 127.012 127.012 127.123 -0.111 RESID 27 (K): HA 4.217 4.217 4.859 -0.642 RESID 27 (K): CA 52.551 52.551 55.238 -2.687 RESID 27 (K): CB 26.943 26.943 32.879 -5.936 RESID 27 (K): H 8.317 8.317 8.170 0.147 RESID 28 (C): N 119.357 119.357 123.394 -4.037 RESID 28 (C): HA 4.563 4.563 4.955 -0.392 RESID 28 (C): CA 51.307 51.307 56.941 -5.634 RESID 28 (C): CB 35.834 35.834 28.104 7.730 RESID 28 (C): H 8.402 8.402 8.885 -0.483 RESID 30 (K): N 116.694 116.694 116.644 0.050 RESID 30 (K): HA 3.975 3.975 4.457 -0.482 RESID 30 (K): CA 50.889 50.889 55.634 -4.745 RESID 30 (K): CB 27.481 27.481 32.657 -5.176 RESID 30 (K): H 8.007 8.007 8.434 -0.427 RESID 31 (F): N 117.093 117.093 119.932 -2.839 RESID 31 (F): HA 4.502 4.502 4.616 -0.114 RESID 31 (F): CA 51.435 51.435 56.969 -5.534 RESID 31 (F): CB 34.981 34.981 40.793 -5.812 RESID 31 (F): H 6.453 6.453 7.661 -1.208 RESID 32 (D): N 121.556 121.556 121.018 0.538 RESID 32 (D): HA 4.159 4.159 4.360 -0.201 RESID 32 (D): CB 35.281 35.281 40.961 -5.680 RESID 32 (D): H 8.788 8.788 7.723 1.065 RESID 33 (N): N 113.280 113.280 116.388 -3.108 RESID 33 (N): HA 4.567 4.567 4.246 0.321 RESID 33 (N): CA 48.747 48.747 54.697 -5.950 RESID 33 (N): CB 32.172 32.172 38.002 -5.830 RESID 33 (N): H 8.446 8.446 8.700 -0.254 RESID 34 (K): N 117.362 117.362 116.681 0.681 RESID 34 (K): HA 4.846 4.846 4.425 0.421 RESID 34 (K): CA 49.909 49.909 55.683 -5.774 RESID 34 (K): CB 30.146 30.146 33.895 -3.749 RESID 34 (K): H 7.652 7.652 7.550 0.102 RESID 35 (K): N 116.833 116.833 118.375 -1.542 RESID 35 (K): HA 4.512 4.512 4.418 0.094 RESID 35 (K): CA 49.738 49.738 55.690 -5.952 RESID 35 (K): CB 28.136 28.136 33.713 -5.577 RESID 35 (K): H 6.918 6.918 7.611 -0.693 RESID 36 (C): N 117.631 117.631 122.315 -4.684 RESID 36 (C): HA 4.705 4.705 4.660 0.045 RESID 36 (C): CB 36.081 36.081 28.904 7.178 RESID 36 (C): H 8.542 8.542 8.715 -0.173 RESID 37 (T): N 122.048 122.048 120.053 1.995 RESID 37 (T): HA 4.217 4.217 4.706 -0.489 RESID 37 (T): CA 57.923 57.923 60.607 -2.684 RESID 37 (T): H 10.132 10.132 8.167 1.965 RESID 38 (K): N 122.048 122.048 121.641 0.407 RESID 38 (K): HA 4.156 4.156 4.013 0.143 RESID 38 (K): CA 51.249 51.249 57.515 -6.266 RESID 38 (K): CB 29.872 29.872 33.254 -3.382 RESID 38 (K): H 7.254 7.254 8.446 -1.192 RESID 39 (D): N 124.813 124.813 121.860 2.953 RESID 39 (D): HA 4.586 4.586 4.533 0.053 RESID 39 (D): CA 50.018 50.018 57.780 -7.762 RESID 39 (D): CB 34.753 34.753 40.791 -6.038 RESID 39 (D): H 8.785 8.785 8.724 0.061 RESID 40 (N): N 114.848 114.848 117.286 -2.438 RESID 40 (N): HA 4.270 4.270 4.611 -0.341 RESID 40 (N): CA 50.370 50.370 53.934 -3.563 RESID 40 (N): CB 31.527 31.527 38.444 -6.917 RESID 40 (N): H 9.453 9.453 8.180 1.273 RESID 41 (N): N 120.276 120.276 119.187 1.089 RESID 41 (N): HA 4.697 4.697 4.523 0.174 RESID 41 (N): CB 33.701 33.701 39.053 -5.352 RESID 41 (N): H 7.732 7.732 7.928 -0.196 RESID 42 (K): N 119.784 119.784 115.382 4.402 RESID 42 (K): HA 4.387 4.387 4.472 -0.085 RESID 42 (K): CA 51.924 51.924 55.604 -3.680 RESID 42 (K): CB 27.959 27.959 33.347 -5.388 RESID 42 (K): H 8.513 8.513 8.608 -0.095 RESID 43 (C): N 114.096 114.096 120.253 -6.157 RESID 43 (C): HA 5.368 5.368 4.512 0.856 RESID 43 (C): CA 48.413 48.413 59.808 -11.395 RESID 43 (C): CB 44.569 44.569 27.614 16.955 RESID 43 (C): H 7.547 7.547 8.267 -0.720 RESID 44 (T): N 113.240 113.240 120.849 -7.609 RESID 44 (T): HA 5.245 5.245 4.521 0.724 RESID 44 (T): CA 54.725 54.725 60.173 -5.448 RESID 44 (T): CB 66.847 66.847 71.540 -4.693 RESID 44 (T): H 9.020 9.020 7.993 1.027 RESID 45 (V): N 121.946 121.946 121.379 0.567 RESID 45 (V): HA 4.508 4.508 4.514 -0.006 RESID 45 (V): CA 55.407 55.407 60.937 -5.530 RESID 45 (V): CB 30.598 30.598 33.097 -2.499 RESID 45 (V): H 8.583 8.583 8.195 0.388 RESID 46 (D): N 126.557 126.557 128.643 -2.086 RESID 46 (D): HA 5.266 5.266 5.145 0.121 RESID 46 (D): CA 46.780 46.780 54.125 -7.345 RESID 46 (D): CB 37.444 37.444 44.499 -7.055 RESID 46 (D): H 8.574 8.574 8.540 0.034 RESID 47 (T): N 114.542 114.542 114.080 0.462 RESID 47 (T): HA 4.168 4.168 4.589 -0.421 RESID 47 (T): CA 58.063 58.063 61.576 -3.513 RESID 47 (T): CB 63.665 63.665 69.747 -6.082 RESID 47 (T): H 9.049 9.049 8.328 0.721 RESID 48 (Y): N 123.857 123.857 122.589 1.268 RESID 48 (Y): HA 4.396 4.396 4.417 -0.021 RESID 48 (Y): CA 54.940 54.940 60.296 -5.356 RESID 48 (Y): CB 33.115 33.115 38.545 -5.430 RESID 48 (Y): H 8.829 8.829 8.113 0.716 RESID 49 (N): N 113.728 113.728 116.204 -2.476 RESID 49 (N): HA 4.495 4.495 4.706 -0.211 RESID 49 (N): CA 46.595 46.595 53.137 -6.542 RESID 49 (N): CB 33.140 33.140 38.378 -5.238 RESID 49 (N): H 7.480 7.480 8.336 -0.856 RESID 50 (N): N 117.093 117.093 114.343 2.750 RESID 50 (N): HA 4.216 4.216 4.409 -0.193 RESID 50 (N): CA 49.045 49.045 53.904 -4.859 RESID 50 (N): CB 31.642 31.642 37.448 -5.806 RESID 50 (N): H 7.916 7.916 7.947 -0.031 RESID 51 (A): N 121.083 121.083 120.344 0.739 RESID 51 (A): HA 4.408 4.408 4.426 -0.018 RESID 51 (A): CA 47.083 47.083 51.930 -4.847 RESID 51 (A): CB 14.993 14.993 19.942 -4.949 RESID 51 (A): H 7.796 7.796 7.568 0.228 RESID 52 (V): N 125.472 125.472 120.902 4.570 RESID 52 (V): HA 4.917 4.917 4.203 0.714 RESID 52 (V): CA 55.289 55.289 61.669 -6.380 RESID 52 (V): CB 29.747 29.747 33.946 -4.199 RESID 52 (V): H 8.247 8.247 8.083 0.164 RESID 53 (D): N 125.852 125.852 126.080 -0.228 RESID 53 (D): HA 4.934 4.934 4.870 0.064 RESID 53 (D): CA 47.703 47.703 53.554 -5.851 RESID 53 (D): CB 38.218 38.218 39.145 -0.927 RESID 53 (D): H 8.613 8.613 8.353 0.260 RESID 54 (C): N 122.530 122.530 121.116 1.414 RESID 54 (C): HA 4.726 4.726 4.586 0.140 RESID 54 (C): CA 50.854 50.854 58.939 -8.085 RESID 54 (C): CB 39.154 39.154 29.299 9.855 RESID 54 (C): H 8.621 8.621 8.155 0.466 N HA C CA CB H RESID 3 (Y): 2.987 0.174 ----- -5.981 -4.641 1.019 RESID 4 (T): -2.569 0.599 ----- -6.388 -4.020 0.295 RESID 5 (G): 3.249 ----- ----- -5.045 ----- 1.114 RESID 6 (K): 2.467 0.415 ----- -5.475 -2.660 0.358 RESID 7 (C): -0.221 0.846 ----- -9.016 9.772 1.103 RESID 8 (T): -6.871 0.131 ----- -5.838 -4.628 0.197 RESID 9 (K): -2.643 -0.533 ----- -3.974 -3.692 -0.068 RESID 10 (S): 1.863 0.437 ----- ----- -7.008 1.584 RESID 11 (K): -1.588 -0.263 ----- -4.651 -5.561 -0.643 RESID 12 (N): 3.368 0.231 ----- -6.280 -5.590 -0.932 RESID 13 (E): 0.763 -0.326 ----- -4.775 -4.166 -0.400 RESID 14 (C): 3.752 -0.602 ----- -8.508 5.951 0.932 RESID 15 (K): 7.127 -0.532 ----- -5.847 -6.491 0.202 RESID 16 (Y): 6.626 0.057 ----- -7.022 -4.990 1.241 RESID 17 (K): -1.738 0.096 ----- -6.514 -5.987 -0.479 RESID 18 (N): -0.598 -0.703 ----- -6.386 -7.049 -0.569 RESID 19 (S): -1.358 0.562 ----- ----- -5.314 -0.439 RESID 20 (A): 2.213 0.305 ----- -6.849 -5.173 -0.638 RESID 21 (G): 2.448 ----- ----- -4.791 ----- 0.524 RESID 22 (K): -2.226 -0.004 ----- -6.722 -5.232 -0.200 RESID 23 (D): 1.788 -0.073 ----- -4.779 -5.757 0.232 RESID 24 (T): 5.157 -0.629 ----- -4.451 -4.932 0.849 RESID 25 (F): -3.994 ----- ----- -3.991 -5.261 0.130 RESID 26 (I): -1.230 0.223 ----- -5.157 -5.668 0.344 RESID 27 (K): -0.111 -0.642 ----- -2.687 -5.936 0.147 RESID 28 (C): -4.037 -0.392 ----- -5.634 7.730 -0.483 RESID 30 (K): 0.050 -0.482 ----- -4.745 -5.176 -0.427 RESID 31 (F): -2.839 -0.114 ----- -5.534 -5.812 -1.208 RESID 32 (D): 0.538 -0.201 ----- ----- -5.680 1.065 RESID 33 (N): -3.108 0.321 ----- -5.950 -5.830 -0.254 RESID 34 (K): 0.681 0.421 ----- -5.774 -3.749 0.102 RESID 35 (K): -1.542 0.094 ----- -5.952 -5.577 -0.693 RESID 36 (C): -4.684 0.045 ----- ----- 7.178 -0.173 RESID 37 (T): 1.995 -0.489 ----- -2.684 ----- 1.965 RESID 38 (K): 0.407 0.143 ----- -6.266 -3.382 -1.192 RESID 39 (D): 2.953 0.053 ----- -7.762 -6.038 0.061 RESID 40 (N): -2.438 -0.341 ----- -3.563 -6.917 1.273 RESID 41 (N): 1.089 0.174 ----- ----- -5.352 -0.196 RESID 42 (K): 4.402 -0.085 ----- -3.680 -5.388 -0.095 RESID 43 (C): -6.157 0.856 ----- -11.395 16.955 -0.720 RESID 44 (T): -7.609 0.724 ----- -5.448 -4.693 1.027 RESID 45 (V): 0.567 -0.006 ----- -5.530 -2.499 0.388 RESID 46 (D): -2.086 0.121 ----- -7.345 -7.055 0.034 RESID 47 (T): 0.462 -0.421 ----- -3.513 -6.082 0.721 RESID 48 (Y): 1.268 -0.021 ----- -5.356 -5.430 0.716 RESID 49 (N): -2.476 -0.211 ----- -6.542 -5.238 -0.856 RESID 50 (N): 2.750 -0.193 ----- -4.859 -5.806 -0.031 RESID 51 (A): 0.739 -0.018 ----- -4.847 -4.949 0.228 RESID 52 (V): 4.570 0.714 ----- -6.380 -4.199 0.164 RESID 53 (D): -0.228 0.064 ----- -5.851 -0.927 0.260 RESID 54 (C): 1.414 0.140 ----- -8.085 9.855 0.466 DATA CS_STAT_INFO N RMS: 3.162 ppm Count: 52 Average Difference: -0.088 +/- 3.192 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 53 Average Difference: -0.009 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 5.954 ppm Count: 46 Average Difference: 5.735 +/- 1.618 ppm DATA CS_STAT_INFO CB RMS: 6.118 ppm Count: 48 Average Difference: 3.294 +/- 5.210 ppm DATA CS_STAT_INFO HN RMS: 0.723 ppm Count: 52 Average Difference: -0.146 +/- 0.715 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.884 119.884 119.302 0.582 RESID 2 (K): HA 4.693 4.693 4.587 0.106 RESID 2 (K): H 8.204 8.204 8.169 0.035 RESID 3 (Y): N 122.994 122.994 118.929 4.065 RESID 3 (Y): HA 4.840 4.840 4.627 0.213 RESID 3 (Y): CA 51.114 51.114 57.319 -6.205 RESID 3 (Y): CB 36.993 36.993 42.174 -5.181 RESID 3 (Y): H 8.958 8.958 8.091 0.867 RESID 4 (T): N 116.889 116.889 117.967 -1.078 RESID 4 (T): HA 5.047 5.047 4.489 0.558 RESID 4 (T): CA 56.171 56.171 62.035 -5.864 RESID 4 (T): CB 65.090 65.090 68.667 -3.577 RESID 4 (T): H 8.859 8.859 8.635 0.224 RESID 5 (G): N 115.377 115.377 111.783 3.594 RESID 5 (G): CA 39.452 39.452 44.984 -5.532 RESID 5 (G): H 9.107 9.107 7.968 1.139 RESID 6 (K): N 121.194 121.194 119.009 2.185 RESID 6 (K): HA 5.393 5.393 5.039 0.354 RESID 6 (K): CA 48.953 48.953 54.384 -5.431 RESID 6 (K): CB 32.341 32.341 35.032 -2.691 RESID 6 (K): H 8.391 8.391 7.939 0.452 RESID 7 (C): N 122.568 122.568 122.719 -0.151 RESID 7 (C): HA 6.350 6.350 5.404 0.946 RESID 7 (C): CA 47.748 47.748 56.690 -8.942 RESID 7 (C): CB 39.963 39.963 29.719 10.244 RESID 7 (C): H 9.802 9.802 8.810 0.992 RESID 8 (T): N 112.882 112.882 119.897 -7.015 RESID 8 (T): HA 4.715 4.715 4.538 0.177 RESID 8 (T): CA 54.652 54.652 61.278 -6.625 RESID 8 (T): CB 65.734 65.734 69.855 -4.121 RESID 8 (T): H 8.627 8.627 8.549 0.078 RESID 9 (K): N 127.151 127.151 129.762 -2.611 RESID 9 (K): HA 3.576 3.576 4.129 -0.553 RESID 9 (K): CA 54.539 54.539 58.274 -3.735 RESID 9 (K): CB 28.436 28.436 32.044 -3.608 RESID 9 (K): H 8.919 8.919 9.007 -0.088 RESID 10 (S): N 116.360 116.360 114.397 1.963 RESID 10 (S): HA 4.695 4.695 4.343 0.352 RESID 10 (S): CB 56.449 56.449 63.481 -7.032 RESID 10 (S): H 9.376 9.376 7.689 1.687 RESID 11 (K): N 116.973 116.973 119.485 -2.512 RESID 11 (K): HA 4.182 4.182 4.395 -0.213 RESID 11 (K): CA 50.660 50.660 56.219 -5.559 RESID 11 (K): CB 27.948 27.948 33.488 -5.540 RESID 11 (K): H 7.088 7.088 7.602 -0.514 RESID 12 (N): N 120.352 120.352 117.354 2.998 RESID 12 (N): HA 4.595 4.595 4.484 0.111 RESID 12 (N): CA 48.251 48.251 54.574 -6.323 RESID 12 (N): CB 31.875 31.875 37.760 -5.885 RESID 12 (N): H 7.592 7.592 8.351 -0.759 RESID 13 (E): N 114.681 114.681 113.859 0.822 RESID 13 (E): HA 4.886 4.886 5.218 -0.332 RESID 13 (E): CA 49.524 49.524 54.326 -4.802 RESID 13 (E): CB 29.867 29.867 34.106 -4.239 RESID 13 (E): H 7.234 7.234 7.668 -0.434 RESID 14 (C): N 123.347 123.347 119.371 3.976 RESID 14 (C): HA 4.647 4.647 5.226 -0.579 RESID 14 (C): CA 48.477 48.477 57.072 -8.595 RESID 14 (C): CB 36.836 36.836 30.948 5.888 RESID 14 (C): H 9.649 9.649 8.727 0.922 RESID 15 (K): N 130.816 130.816 124.186 6.630 RESID 15 (K): HA 4.948 4.948 5.518 -0.570 RESID 15 (K): CA 49.058 49.058 54.910 -5.852 RESID 15 (K): CB 29.013 29.013 35.450 -6.437 RESID 15 (K): H 8.650 8.650 8.391 0.259 RESID 16 (Y): N 126.576 126.576 121.301 5.275 RESID 16 (Y): HA 4.934 4.934 4.878 0.056 RESID 16 (Y): CA 49.496 49.496 56.963 -7.467 RESID 16 (Y): CB 35.901 35.901 40.688 -4.787 RESID 16 (Y): H 8.995 8.995 7.870 1.125 RESID 17 (K): N 120.916 120.916 121.572 -0.656 RESID 17 (K): HA 4.403 4.403 4.450 -0.047 RESID 17 (K): CA 49.190 49.190 55.556 -6.366 RESID 17 (K): CB 27.483 27.483 33.913 -6.430 RESID 17 (K): H 8.399 8.399 8.771 -0.372 RESID 18 (N): N 122.206 122.206 121.815 0.391 RESID 18 (N): HA 4.019 4.019 4.842 -0.823 RESID 18 (N): CA 45.661 45.661 52.432 -6.771 RESID 18 (N): CB 32.624 32.624 39.706 -7.082 RESID 18 (N): H 7.735 7.735 8.301 -0.566 RESID 19 (S): N 113.607 113.607 114.338 -0.731 RESID 19 (S): HA 4.695 4.695 4.211 0.484 RESID 19 (S): CB 57.917 57.917 62.919 -5.002 RESID 19 (S): H 8.196 8.196 8.715 -0.519 RESID 20 (A): N 123.347 123.347 120.657 2.690 RESID 20 (A): HA 4.463 4.463 4.178 0.285 RESID 20 (A): CA 46.211 46.211 53.090 -6.878 RESID 20 (A): CB 13.533 13.533 19.109 -5.576 RESID 20 (A): H 7.409 7.409 8.078 -0.669 RESID 21 (G): N 107.557 107.557 105.575 1.982 RESID 21 (G): CA 40.148 40.148 45.252 -5.104 RESID 21 (G): H 8.162 8.162 7.804 0.358 RESID 22 (K): N 120.341 120.341 121.445 -1.104 RESID 22 (K): HA 4.327 4.327 4.327 0.001 RESID 22 (K): CA 49.030 49.030 56.184 -7.154 RESID 22 (K): CB 27.478 27.478 33.014 -5.536 RESID 22 (K): H 7.621 7.621 7.765 -0.144 RESID 23 (D): N 126.799 126.799 121.556 5.243 RESID 23 (D): HA 4.319 4.319 4.719 -0.400 RESID 23 (D): CA 50.387 50.387 53.985 -3.598 RESID 23 (D): CB 35.424 35.424 40.973 -5.549 RESID 23 (D): H 8.636 8.636 8.368 0.268 RESID 24 (T): N 122.688 122.688 118.419 4.269 RESID 24 (T): HA 4.045 4.045 4.656 -0.611 RESID 24 (T): CA 56.539 56.539 61.126 -4.587 RESID 24 (T): CB 65.315 65.315 70.103 -4.788 RESID 24 (T): H 8.791 8.791 8.107 0.684 RESID 25 (F): N 122.187 122.187 126.010 -3.823 RESID 25 (F): CA 50.994 50.994 54.588 -3.594 RESID 25 (F): CB 36.591 36.591 41.641 -5.050 RESID 25 (F): H 8.316 8.316 8.092 0.224 RESID 26 (I): N 123.106 123.106 122.983 0.123 RESID 26 (I): HA 4.626 4.626 4.464 0.162 RESID 26 (I): CA 54.386 54.386 60.431 -6.045 RESID 26 (I): CB 36.856 36.856 41.971 -5.115 RESID 26 (I): H 9.104 9.104 8.798 0.306 RESID 27 (K): N 127.012 127.012 126.767 0.245 RESID 27 (K): HA 4.217 4.217 4.879 -0.662 RESID 27 (K): CA 52.551 52.551 55.381 -2.830 RESID 27 (K): CB 26.943 26.943 33.096 -6.153 RESID 27 (K): H 8.317 8.317 8.277 0.040 RESID 28 (C): N 119.357 119.357 123.283 -3.926 RESID 28 (C): HA 4.563 4.563 4.973 -0.410 RESID 28 (C): CA 51.307 51.307 56.768 -5.461 RESID 28 (C): CB 35.834 35.834 27.908 7.926 RESID 28 (C): H 8.402 8.402 8.962 -0.560 RESID 30 (K): N 116.694 116.694 116.730 -0.036 RESID 30 (K): HA 3.975 3.975 4.472 -0.497 RESID 30 (K): CA 50.889 50.889 55.672 -4.783 RESID 30 (K): CB 27.481 27.481 32.731 -5.250 RESID 30 (K): H 8.007 8.007 8.385 -0.378 RESID 31 (F): N 117.093 117.093 119.739 -2.646 RESID 31 (F): HA 4.502 4.502 4.542 -0.040 RESID 31 (F): CA 51.435 51.435 57.201 -5.766 RESID 31 (F): CB 34.981 34.981 41.373 -6.392 RESID 31 (F): H 6.453 6.453 7.776 -1.323 RESID 32 (D): N 121.556 121.556 120.497 1.059 RESID 32 (D): HA 4.159 4.159 4.333 -0.174 RESID 32 (D): CB 35.281 35.281 41.207 -5.926 RESID 32 (D): H 8.788 8.788 7.739 1.049 RESID 33 (N): N 113.280 113.280 116.455 -3.175 RESID 33 (N): HA 4.567 4.567 4.322 0.245 RESID 33 (N): CA 48.747 48.747 54.690 -5.943 RESID 33 (N): CB 32.172 32.172 38.193 -6.021 RESID 33 (N): H 8.446 8.446 8.774 -0.328 RESID 34 (K): N 117.362 117.362 116.603 0.759 RESID 34 (K): HA 4.846 4.846 4.423 0.423 RESID 34 (K): CA 49.909 49.909 55.657 -5.747 RESID 34 (K): CB 30.146 30.146 33.888 -3.742 RESID 34 (K): H 7.652 7.652 7.547 0.105 RESID 35 (K): N 116.833 116.833 118.424 -1.591 RESID 35 (K): HA 4.512 4.512 4.437 0.075 RESID 35 (K): CA 49.738 49.738 55.574 -5.836 RESID 35 (K): CB 28.136 28.136 33.831 -5.695 RESID 35 (K): H 6.918 6.918 7.675 -0.757 RESID 36 (C): N 117.631 117.631 122.075 -4.444 RESID 36 (C): HA 4.705 4.705 4.716 -0.011 RESID 36 (C): CB 36.081 36.081 27.933 8.148 RESID 36 (C): H 8.542 8.542 8.654 -0.112 RESID 37 (T): N 122.048 122.048 119.523 2.525 RESID 37 (T): HA 4.217 4.217 4.540 -0.323 RESID 37 (T): CA 57.923 57.923 60.031 -2.108 RESID 37 (T): H 10.132 10.132 7.596 2.536 RESID 38 (K): N 122.048 122.048 121.306 0.742 RESID 38 (K): HA 4.156 4.156 4.110 0.046 RESID 38 (K): CA 51.249 51.249 57.572 -6.323 RESID 38 (K): CB 29.872 29.872 33.299 -3.427 RESID 38 (K): H 7.254 7.254 8.302 -1.048 RESID 39 (D): N 124.813 124.813 121.826 2.987 RESID 39 (D): HA 4.586 4.586 4.502 0.084 RESID 39 (D): CA 50.018 50.018 58.026 -8.008 RESID 39 (D): CB 34.753 34.753 40.862 -6.109 RESID 39 (D): H 8.785 8.785 8.694 0.091 RESID 40 (N): N 114.848 114.848 114.604 0.244 RESID 40 (N): HA 4.270 4.270 4.581 -0.311 RESID 40 (N): CA 50.370 50.370 53.609 -3.239 RESID 40 (N): CB 31.527 31.527 38.594 -7.067 RESID 40 (N): H 9.453 9.453 8.363 1.090 RESID 41 (N): N 120.276 120.276 118.753 1.523 RESID 41 (N): HA 4.697 4.697 4.521 0.176 RESID 41 (N): CB 33.701 33.701 38.988 -5.287 RESID 41 (N): H 7.732 7.732 8.065 -0.333 RESID 42 (K): N 119.784 119.784 116.453 3.331 RESID 42 (K): HA 4.387 4.387 4.430 -0.043 RESID 42 (K): CA 51.924 51.924 55.498 -3.574 RESID 42 (K): CB 27.959 27.959 32.883 -4.924 RESID 42 (K): H 8.513 8.513 8.149 0.364 RESID 43 (C): N 114.096 114.096 120.505 -6.409 RESID 43 (C): HA 5.368 5.368 4.479 0.889 RESID 43 (C): CA 48.413 48.413 59.538 -11.125 RESID 43 (C): CB 44.569 44.569 27.272 17.297 RESID 43 (C): H 7.547 7.547 8.266 -0.719 RESID 44 (T): N 113.240 113.240 120.171 -6.931 RESID 44 (T): HA 5.245 5.245 4.487 0.758 RESID 44 (T): CA 54.725 54.725 60.702 -5.977 RESID 44 (T): CB 66.847 66.847 71.851 -5.004 RESID 44 (T): H 9.020 9.020 7.922 1.098 RESID 45 (V): N 121.946 121.946 121.210 0.736 RESID 45 (V): HA 4.508 4.508 4.330 0.178 RESID 45 (V): CA 55.407 55.407 60.720 -5.313 RESID 45 (V): CB 30.598 30.598 32.876 -2.278 RESID 45 (V): H 8.583 8.583 8.161 0.422 RESID 46 (D): N 126.557 126.557 128.405 -1.848 RESID 46 (D): HA 5.266 5.266 4.996 0.270 RESID 46 (D): CA 46.780 46.780 53.617 -6.838 RESID 46 (D): CB 37.444 37.444 44.339 -6.895 RESID 46 (D): H 8.574 8.574 8.705 -0.131 RESID 47 (T): N 114.542 114.542 113.653 0.889 RESID 47 (T): HA 4.168 4.168 4.518 -0.350 RESID 47 (T): CA 58.063 58.063 61.328 -3.265 RESID 47 (T): CB 63.665 63.665 69.441 -5.776 RESID 47 (T): H 9.049 9.049 8.159 0.890 RESID 48 (Y): N 123.857 123.857 120.887 2.970 RESID 48 (Y): HA 4.396 4.396 4.440 -0.044 RESID 48 (Y): CA 54.940 54.940 59.432 -4.492 RESID 48 (Y): CB 33.115 33.115 38.746 -5.631 RESID 48 (Y): H 8.829 8.829 7.925 0.904 RESID 49 (N): N 113.728 113.728 116.250 -2.522 RESID 49 (N): HA 4.495 4.495 4.707 -0.212 RESID 49 (N): CA 46.595 46.595 53.008 -6.413 RESID 49 (N): CB 33.140 33.140 38.392 -5.253 RESID 49 (N): H 7.480 7.480 8.290 -0.810 RESID 50 (N): N 117.093 117.093 114.964 2.129 RESID 50 (N): HA 4.216 4.216 4.418 -0.202 RESID 50 (N): CA 49.045 49.045 53.904 -4.859 RESID 50 (N): CB 31.642 31.642 37.372 -5.730 RESID 50 (N): H 7.916 7.916 7.962 -0.046 RESID 51 (A): N 121.083 121.083 120.174 0.909 RESID 51 (A): HA 4.408 4.408 4.419 -0.011 RESID 51 (A): CA 47.083 47.083 52.022 -4.939 RESID 51 (A): CB 14.993 14.993 20.135 -5.142 RESID 51 (A): H 7.796 7.796 7.592 0.204 RESID 52 (V): N 125.472 125.472 121.132 4.340 RESID 52 (V): HA 4.917 4.917 4.122 0.795 RESID 52 (V): CA 55.289 55.289 61.933 -6.644 RESID 52 (V): CB 29.747 29.747 32.522 -2.775 RESID 52 (V): H 8.247 8.247 7.882 0.365 RESID 53 (D): N 125.852 125.852 123.862 1.990 RESID 53 (D): HA 4.934 4.934 4.874 0.060 RESID 53 (D): CA 47.703 47.703 53.583 -5.880 RESID 53 (D): CB 38.218 38.218 39.248 -1.030 RESID 53 (D): H 8.613 8.613 8.385 0.228 RESID 54 (C): N 122.530 122.530 120.998 1.532 RESID 54 (C): HA 4.726 4.726 4.593 0.133 RESID 54 (C): CA 50.854 50.854 58.795 -7.941 RESID 54 (C): CB 39.154 39.154 29.512 9.643 RESID 54 (C): H 8.621 8.621 8.183 0.438 N HA C CA CB H RESID 3 (Y): 4.065 0.213 ----- -6.205 -5.181 0.867 RESID 4 (T): -1.078 0.558 ----- -5.864 -3.577 0.224 RESID 5 (G): 3.594 ----- ----- -5.532 ----- 1.139 RESID 6 (K): 2.185 0.354 ----- -5.431 -2.691 0.452 RESID 7 (C): -0.151 0.946 ----- -8.942 10.244 0.992 RESID 8 (T): -7.015 0.177 ----- -6.625 -4.121 0.078 RESID 9 (K): -2.611 -0.553 ----- -3.735 -3.608 -0.088 RESID 10 (S): 1.963 0.352 ----- ----- -7.032 1.687 RESID 11 (K): -2.512 -0.213 ----- -5.559 -5.540 -0.514 RESID 12 (N): 2.998 0.111 ----- -6.323 -5.885 -0.759 RESID 13 (E): 0.822 -0.332 ----- -4.802 -4.239 -0.434 RESID 14 (C): 3.976 -0.579 ----- -8.595 5.888 0.922 RESID 15 (K): 6.630 -0.570 ----- -5.852 -6.437 0.259 RESID 16 (Y): 5.275 0.056 ----- -7.467 -4.787 1.125 RESID 17 (K): -0.656 -0.047 ----- -6.366 -6.430 -0.372 RESID 18 (N): 0.391 -0.823 ----- -6.771 -7.082 -0.566 RESID 19 (S): -0.731 0.484 ----- ----- -5.002 -0.519 RESID 20 (A): 2.690 0.285 ----- -6.878 -5.576 -0.669 RESID 21 (G): 1.982 ----- ----- -5.104 ----- 0.358 RESID 22 (K): -1.104 0.001 ----- -7.154 -5.536 -0.144 RESID 23 (D): 5.243 -0.400 ----- -3.598 -5.549 0.268 RESID 24 (T): 4.269 -0.611 ----- -4.587 -4.788 0.684 RESID 25 (F): -3.823 ----- ----- -3.594 -5.050 0.224 RESID 26 (I): 0.123 0.162 ----- -6.045 -5.115 0.306 RESID 27 (K): 0.245 -0.662 ----- -2.830 -6.153 0.040 RESID 28 (C): -3.926 -0.410 ----- -5.461 7.926 -0.560 RESID 30 (K): -0.036 -0.497 ----- -4.783 -5.250 -0.378 RESID 31 (F): -2.646 -0.040 ----- -5.766 -6.392 -1.323 RESID 32 (D): 1.059 -0.174 ----- ----- -5.926 1.049 RESID 33 (N): -3.175 0.245 ----- -5.943 -6.021 -0.328 RESID 34 (K): 0.759 0.423 ----- -5.747 -3.742 0.105 RESID 35 (K): -1.591 0.075 ----- -5.836 -5.695 -0.757 RESID 36 (C): -4.444 -0.011 ----- ----- 8.148 -0.112 RESID 37 (T): 2.525 -0.323 ----- -2.108 ----- 2.536 RESID 38 (K): 0.742 0.046 ----- -6.323 -3.427 -1.048 RESID 39 (D): 2.987 0.084 ----- -8.008 -6.109 0.091 RESID 40 (N): 0.244 -0.311 ----- -3.239 -7.067 1.090 RESID 41 (N): 1.523 0.176 ----- ----- -5.287 -0.333 RESID 42 (K): 3.331 -0.043 ----- -3.574 -4.924 0.364 RESID 43 (C): -6.409 0.889 ----- -11.125 17.297 -0.719 RESID 44 (T): -6.931 0.758 ----- -5.977 -5.004 1.098 RESID 45 (V): 0.736 0.178 ----- -5.313 -2.278 0.422 RESID 46 (D): -1.848 0.270 ----- -6.838 -6.895 -0.131 RESID 47 (T): 0.889 -0.350 ----- -3.265 -5.776 0.890 RESID 48 (Y): 2.970 -0.044 ----- -4.492 -5.631 0.904 RESID 49 (N): -2.522 -0.212 ----- -6.413 -5.253 -0.810 RESID 50 (N): 2.129 -0.202 ----- -4.859 -5.730 -0.046 RESID 51 (A): 0.909 -0.011 ----- -4.939 -5.142 0.204 RESID 52 (V): 4.340 0.795 ----- -6.644 -2.775 0.365 RESID 53 (D): 1.990 0.060 ----- -5.880 -1.030 0.228 RESID 54 (C): 1.532 0.133 ----- -7.941 9.643 0.438 DATA CS_STAT_INFO N RMS: 3.096 ppm Count: 52 Average Difference: -0.432 +/- 3.096 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 53 Average Difference: -0.006 +/- 0.404 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: 5.984 ppm Count: 46 Average Difference: 5.746 +/- 1.689 ppm DATA CS_STAT_INFO CB RMS: 6.179 ppm Count: 48 Average Difference: 3.241 +/- 5.316 ppm DATA CS_STAT_INFO HN RMS: 0.746 ppm Count: 52 Average Difference: -0.170 +/- 0.734 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): N 119.884 119.884 120.395 -0.511 RESID 2 (K): HA 4.693 4.693 4.558 0.135 RESID 2 (K): H 8.204 8.204 8.673 -0.469 RESID 3 (Y): N 122.994 122.994 119.406 3.588 RESID 3 (Y): HA 4.840 4.840 4.680 0.160 RESID 3 (Y): CA 51.114 51.114 57.437 -6.323 RESID 3 (Y): CB 36.993 36.993 41.904 -4.911 RESID 3 (Y): H 8.958 8.958 7.801 1.157 RESID 4 (T): N 116.889 116.889 118.682 -1.793 RESID 4 (T): HA 5.047 5.047 4.489 0.558 RESID 4 (T): CA 56.171 56.171 61.674 -5.503 RESID 4 (T): CB 65.090 65.090 69.264 -4.174 RESID 4 (T): H 8.859 8.859 8.714 0.145 RESID 5 (G): N 115.377 115.377 114.144 1.233 RESID 5 (G): CA 39.452 39.452 44.193 -4.741 RESID 5 (G): H 9.107 9.107 7.919 1.188 RESID 6 (K): N 121.194 121.194 117.107 4.087 RESID 6 (K): HA 5.393 5.393 5.072 0.321 RESID 6 (K): CA 48.953 48.953 54.293 -5.340 RESID 6 (K): CB 32.341 32.341 35.541 -3.200 RESID 6 (K): H 8.391 8.391 8.040 0.351 RESID 7 (C): N 122.568 122.568 122.531 0.037 RESID 7 (C): HA 6.350 6.350 5.554 0.796 RESID 7 (C): CA 47.748 47.748 56.690 -8.942 RESID 7 (C): CB 39.963 39.963 29.486 10.477 RESID 7 (C): H 9.802 9.802 8.629 1.173 RESID 8 (T): N 112.882 112.882 118.994 -6.112 RESID 8 (T): HA 4.715 4.715 4.824 -0.109 RESID 8 (T): CA 54.652 54.652 60.705 -6.053 RESID 8 (T): CB 65.734 65.734 70.731 -4.997 RESID 8 (T): H 8.627 8.627 8.239 0.388 RESID 9 (K): N 127.151 127.151 129.439 -2.288 RESID 9 (K): HA 3.576 3.576 4.055 -0.479 RESID 9 (K): CA 54.539 54.539 58.786 -4.247 RESID 9 (K): CB 28.436 28.436 32.219 -3.783 RESID 9 (K): H 8.919 8.919 8.961 -0.042 RESID 10 (S): N 116.360 116.360 112.832 3.528 RESID 10 (S): HA 4.695 4.695 4.340 0.355 RESID 10 (S): CB 56.449 56.449 63.397 -6.947 RESID 10 (S): H 9.376 9.376 7.576 1.800 RESID 11 (K): N 116.973 116.973 118.096 -1.123 RESID 11 (K): HA 4.182 4.182 4.429 -0.247 RESID 11 (K): CA 50.660 50.660 56.111 -5.451 RESID 11 (K): CB 27.948 27.948 33.824 -5.876 RESID 11 (K): H 7.088 7.088 7.679 -0.591 RESID 12 (N): N 120.352 120.352 116.713 3.639 RESID 12 (N): HA 4.595 4.595 4.416 0.179 RESID 12 (N): CA 48.251 48.251 54.477 -6.226 RESID 12 (N): CB 31.875 31.875 37.564 -5.689 RESID 12 (N): H 7.592 7.592 8.479 -0.887 RESID 13 (E): N 114.681 114.681 114.218 0.463 RESID 13 (E): HA 4.886 4.886 5.143 -0.257 RESID 13 (E): CA 49.524 49.524 54.233 -4.709 RESID 13 (E): CB 29.867 29.867 33.965 -4.098 RESID 13 (E): H 7.234 7.234 7.615 -0.381 RESID 14 (C): N 123.347 123.347 120.170 3.177 RESID 14 (C): HA 4.647 4.647 5.223 -0.576 RESID 14 (C): CA 48.477 48.477 57.010 -8.533 RESID 14 (C): CB 36.836 36.836 30.673 6.163 RESID 14 (C): H 9.649 9.649 8.613 1.036 RESID 15 (K): N 130.816 130.816 125.163 5.653 RESID 15 (K): HA 4.948 4.948 5.631 -0.683 RESID 15 (K): CA 49.058 49.058 54.708 -5.649 RESID 15 (K): CB 29.013 29.013 35.428 -6.415 RESID 15 (K): H 8.650 8.650 8.532 0.118 RESID 16 (Y): N 126.576 126.576 120.710 5.866 RESID 16 (Y): HA 4.934 4.934 4.867 0.067 RESID 16 (Y): CA 49.496 49.496 56.520 -7.024 RESID 16 (Y): CB 35.901 35.901 40.935 -5.034 RESID 16 (Y): H 8.995 8.995 7.923 1.072 RESID 17 (K): N 120.916 120.916 122.245 -1.329 RESID 17 (K): HA 4.403 4.403 4.106 0.297 RESID 17 (K): CA 49.190 49.190 55.276 -6.086 RESID 17 (K): CB 27.483 27.483 32.756 -5.273 RESID 17 (K): H 8.399 8.399 8.686 -0.287 RESID 18 (N): N 122.206 122.206 121.952 0.254 RESID 18 (N): HA 4.019 4.019 4.299 -0.280 RESID 18 (N): CA 45.661 45.661 52.074 -6.413 RESID 18 (N): CB 32.624 32.624 39.284 -6.660 RESID 18 (N): H 7.735 7.735 7.996 -0.261 RESID 19 (S): N 113.607 113.607 115.040 -1.433 RESID 19 (S): HA 4.695 4.695 4.259 0.436 RESID 19 (S): CB 57.917 57.917 63.089 -5.172 RESID 19 (S): H 8.196 8.196 8.611 -0.415 RESID 20 (A): N 123.347 123.347 121.433 1.914 RESID 20 (A): HA 4.463 4.463 4.213 0.250 RESID 20 (A): CA 46.211 46.211 53.023 -6.812 RESID 20 (A): CB 13.533 13.533 18.492 -4.959 RESID 20 (A): H 7.409 7.409 7.977 -0.568 RESID 21 (G): N 107.557 107.557 104.845 2.712 RESID 21 (G): CA 40.148 40.148 44.977 -4.829 RESID 21 (G): H 8.162 8.162 7.637 0.525 RESID 22 (K): N 120.341 120.341 123.278 -2.937 RESID 22 (K): HA 4.327 4.327 4.352 -0.025 RESID 22 (K): CA 49.030 49.030 55.641 -6.611 RESID 22 (K): CB 27.478 27.478 32.786 -5.308 RESID 22 (K): H 7.621 7.621 7.806 -0.185 RESID 23 (D): N 126.799 126.799 125.027 1.772 RESID 23 (D): HA 4.319 4.319 4.383 -0.064 RESID 23 (D): CA 50.387 50.387 54.321 -3.933 RESID 23 (D): CB 35.424 35.424 40.955 -5.530 RESID 23 (D): H 8.636 8.636 8.457 0.179 RESID 24 (T): N 122.688 122.688 117.982 4.706 RESID 24 (T): HA 4.045 4.045 4.731 -0.686 RESID 24 (T): CA 56.539 56.539 61.040 -4.501 RESID 24 (T): CB 65.315 65.315 69.996 -4.681 RESID 24 (T): H 8.791 8.791 7.873 0.918 RESID 25 (F): N 122.187 122.187 125.767 -3.580 RESID 25 (F): CA 50.994 50.994 54.814 -3.820 RESID 25 (F): CB 36.591 36.591 41.541 -4.950 RESID 25 (F): H 8.316 8.316 8.231 0.085 RESID 26 (I): N 123.106 123.106 123.583 -0.477 RESID 26 (I): HA 4.626 4.626 4.417 0.209 RESID 26 (I): CA 54.386 54.386 60.828 -6.442 RESID 26 (I): CB 36.856 36.856 42.320 -5.464 RESID 26 (I): H 9.104 9.104 8.592 0.512 RESID 27 (K): N 127.012 127.012 126.317 0.695 RESID 27 (K): HA 4.217 4.217 4.703 -0.486 RESID 27 (K): CA 52.551 52.551 56.277 -3.726 RESID 27 (K): CB 26.943 26.943 33.323 -6.380 RESID 27 (K): H 8.317 8.317 8.260 0.057 RESID 28 (C): N 119.357 119.357 122.944 -3.587 RESID 28 (C): HA 4.563 4.563 4.936 -0.373 RESID 28 (C): CA 51.307 51.307 56.271 -4.964 RESID 28 (C): CB 35.834 35.834 27.631 8.203 RESID 28 (C): H 8.402 8.402 8.774 -0.372 RESID 30 (K): N 116.694 116.694 117.142 -0.448 RESID 30 (K): HA 3.975 3.975 4.408 -0.433 RESID 30 (K): CA 50.889 50.889 55.605 -4.716 RESID 30 (K): CB 27.481 27.481 32.857 -5.376 RESID 30 (K): H 8.007 8.007 8.392 -0.385 RESID 31 (F): N 117.093 117.093 119.113 -2.020 RESID 31 (F): HA 4.502 4.502 4.573 -0.071 RESID 31 (F): CA 51.435 51.435 57.246 -5.811 RESID 31 (F): CB 34.981 34.981 40.870 -5.889 RESID 31 (F): H 6.453 6.453 7.660 -1.207 RESID 32 (D): N 121.556 121.556 120.238 1.318 RESID 32 (D): HA 4.159 4.159 4.350 -0.191 RESID 32 (D): CB 35.281 35.281 41.458 -6.177 RESID 32 (D): H 8.788 8.788 7.769 1.019 RESID 33 (N): N 113.280 113.280 116.374 -3.094 RESID 33 (N): HA 4.567 4.567 4.326 0.241 RESID 33 (N): CA 48.747 48.747 54.768 -6.021 RESID 33 (N): CB 32.172 32.172 38.114 -5.942 RESID 33 (N): H 8.446 8.446 8.759 -0.313 RESID 34 (K): N 117.362 117.362 116.685 0.677 RESID 34 (K): HA 4.846 4.846 4.424 0.422 RESID 34 (K): CA 49.909 49.909 55.669 -5.760 RESID 34 (K): CB 30.146 30.146 33.867 -3.721 RESID 34 (K): H 7.652 7.652 7.542 0.110 RESID 35 (K): N 116.833 116.833 118.511 -1.678 RESID 35 (K): HA 4.512 4.512 4.428 0.084 RESID 35 (K): CA 49.738 49.738 55.618 -5.880 RESID 35 (K): CB 28.136 28.136 33.781 -5.645 RESID 35 (K): H 6.918 6.918 7.636 -0.718 RESID 36 (C): N 117.631 117.631 121.935 -4.304 RESID 36 (C): HA 4.705 4.705 4.738 -0.033 RESID 36 (C): CB 36.081 36.081 27.820 8.261 RESID 36 (C): H 8.542 8.542 8.518 0.024 RESID 37 (T): N 122.048 122.048 115.981 6.067 RESID 37 (T): HA 4.217 4.217 4.510 -0.293 RESID 37 (T): CA 57.923 57.923 59.975 -2.052 RESID 37 (T): H 10.132 10.132 8.127 2.005 RESID 38 (K): N 122.048 122.048 121.510 0.538 RESID 38 (K): HA 4.156 4.156 4.119 0.037 RESID 38 (K): CA 51.249 51.249 57.672 -6.423 RESID 38 (K): CB 29.872 29.872 32.781 -2.909 RESID 38 (K): H 7.254 7.254 8.360 -1.106 RESID 39 (D): N 124.813 124.813 123.861 0.952 RESID 39 (D): HA 4.586 4.586 4.421 0.165 RESID 39 (D): CA 50.018 50.018 57.502 -7.484 RESID 39 (D): CB 34.753 34.753 40.583 -5.830 RESID 39 (D): H 8.785 8.785 8.532 0.253 RESID 40 (N): N 114.848 114.848 115.357 -0.509 RESID 40 (N): HA 4.270 4.270 4.546 -0.276 RESID 40 (N): CA 50.370 50.370 53.845 -3.475 RESID 40 (N): CB 31.527 31.527 38.302 -6.775 RESID 40 (N): H 9.453 9.453 8.443 1.010 RESID 41 (N): N 120.276 120.276 119.039 1.237 RESID 41 (N): HA 4.697 4.697 4.555 0.142 RESID 41 (N): CB 33.701 33.701 39.151 -5.449 RESID 41 (N): H 7.732 7.732 8.138 -0.406 RESID 42 (K): N 119.784 119.784 116.148 3.636 RESID 42 (K): HA 4.387 4.387 4.420 -0.033 RESID 42 (K): CA 51.924 51.924 55.564 -3.640 RESID 42 (K): CB 27.959 27.959 33.285 -5.327 RESID 42 (K): H 8.513 8.513 8.036 0.477 RESID 43 (C): N 114.096 114.096 120.025 -5.929 RESID 43 (C): HA 5.368 5.368 4.532 0.836 RESID 43 (C): CA 48.413 48.413 59.396 -10.983 RESID 43 (C): CB 44.569 44.569 27.760 16.809 RESID 43 (C): H 7.547 7.547 8.154 -0.607 RESID 44 (T): N 113.240 113.240 121.150 -7.910 RESID 44 (T): HA 5.245 5.245 4.479 0.766 RESID 44 (T): CA 54.725 54.725 60.661 -5.936 RESID 44 (T): CB 66.847 66.847 72.098 -5.251 RESID 44 (T): H 9.020 9.020 8.034 0.986 RESID 45 (V): N 121.946 121.946 121.058 0.888 RESID 45 (V): HA 4.508 4.508 4.319 0.189 RESID 45 (V): CA 55.407 55.407 60.181 -4.774 RESID 45 (V): CB 30.598 30.598 32.992 -2.394 RESID 45 (V): H 8.583 8.583 7.745 0.838 RESID 46 (D): N 126.557 126.557 128.583 -2.026 RESID 46 (D): HA 5.266 5.266 5.040 0.226 RESID 46 (D): CA 46.780 46.780 53.394 -6.614 RESID 46 (D): CB 37.444 37.444 44.903 -7.459 RESID 46 (D): H 8.574 8.574 8.254 0.320 RESID 47 (T): N 114.542 114.542 110.736 3.806 RESID 47 (T): HA 4.168 4.168 4.555 -0.387 RESID 47 (T): CA 58.063 58.063 61.721 -3.658 RESID 47 (T): CB 63.665 63.665 69.612 -5.947 RESID 47 (T): H 9.049 9.049 8.356 0.693 RESID 48 (Y): N 123.857 123.857 122.045 1.812 RESID 48 (Y): HA 4.396 4.396 4.452 -0.056 RESID 48 (Y): CA 54.940 54.940 60.373 -5.433 RESID 48 (Y): CB 33.115 33.115 38.488 -5.373 RESID 48 (Y): H 8.829 8.829 8.093 0.736 RESID 49 (N): N 113.728 113.728 116.215 -2.487 RESID 49 (N): HA 4.495 4.495 4.685 -0.190 RESID 49 (N): CA 46.595 46.595 52.993 -6.398 RESID 49 (N): CB 33.140 33.140 38.482 -5.342 RESID 49 (N): H 7.480 7.480 8.204 -0.724 RESID 50 (N): N 117.093 117.093 114.909 2.184 RESID 50 (N): HA 4.216 4.216 4.427 -0.211 RESID 50 (N): CA 49.045 49.045 53.798 -4.753 RESID 50 (N): CB 31.642 31.642 37.274 -5.632 RESID 50 (N): H 7.916 7.916 7.958 -0.042 RESID 51 (A): N 121.083 121.083 120.549 0.534 RESID 51 (A): HA 4.408 4.408 4.430 -0.022 RESID 51 (A): CA 47.083 47.083 52.170 -5.087 RESID 51 (A): CB 14.993 14.993 19.731 -4.738 RESID 51 (A): H 7.796 7.796 7.451 0.345 RESID 52 (V): N 125.472 125.472 118.448 7.024 RESID 52 (V): HA 4.917 4.917 4.300 0.617 RESID 52 (V): CA 55.289 55.289 60.417 -5.128 RESID 52 (V): CB 29.747 29.747 32.933 -3.186 RESID 52 (V): H 8.247 8.247 7.862 0.385 RESID 53 (D): N 125.852 125.852 121.116 4.736 RESID 53 (D): HA 4.934 4.934 4.755 0.179 RESID 53 (D): CA 47.703 47.703 53.043 -5.340 RESID 53 (D): CB 38.218 38.218 38.823 -0.605 RESID 53 (D): H 8.613 8.613 8.270 0.343 RESID 54 (C): N 122.530 122.530 121.507 1.023 RESID 54 (C): HA 4.726 4.726 4.662 0.064 RESID 54 (C): CA 50.854 50.854 58.846 -7.992 RESID 54 (C): CB 39.154 39.154 28.818 10.336 RESID 54 (C): H 8.621 8.621 8.171 0.450 N HA C CA CB H RESID 3 (Y): 3.588 0.160 ----- -6.323 -4.911 1.157 RESID 4 (T): -1.793 0.558 ----- -5.503 -4.174 0.145 RESID 5 (G): 1.233 ----- ----- -4.741 ----- 1.188 RESID 6 (K): 4.087 0.321 ----- -5.340 -3.200 0.351 RESID 7 (C): 0.037 0.796 ----- -8.942 10.477 1.173 RESID 8 (T): -6.112 -0.109 ----- -6.053 -4.997 0.388 RESID 9 (K): -2.288 -0.479 ----- -4.247 -3.783 -0.042 RESID 10 (S): 3.528 0.355 ----- ----- -6.947 1.800 RESID 11 (K): -1.123 -0.247 ----- -5.451 -5.876 -0.591 RESID 12 (N): 3.639 0.179 ----- -6.226 -5.689 -0.887 RESID 13 (E): 0.463 -0.257 ----- -4.709 -4.098 -0.381 RESID 14 (C): 3.177 -0.576 ----- -8.533 6.163 1.036 RESID 15 (K): 5.653 -0.683 ----- -5.649 -6.415 0.118 RESID 16 (Y): 5.866 0.067 ----- -7.024 -5.034 1.072 RESID 17 (K): -1.329 0.297 ----- -6.086 -5.273 -0.287 RESID 18 (N): 0.254 -0.280 ----- -6.413 -6.660 -0.261 RESID 19 (S): -1.433 0.436 ----- ----- -5.172 -0.415 RESID 20 (A): 1.914 0.250 ----- -6.812 -4.959 -0.568 RESID 21 (G): 2.712 ----- ----- -4.829 ----- 0.525 RESID 22 (K): -2.937 -0.025 ----- -6.611 -5.308 -0.185 RESID 23 (D): 1.772 -0.064 ----- -3.933 -5.530 0.179 RESID 24 (T): 4.706 -0.686 ----- -4.501 -4.681 0.918 RESID 25 (F): -3.580 ----- ----- -3.820 -4.950 0.085 RESID 26 (I): -0.477 0.209 ----- -6.442 -5.464 0.512 RESID 27 (K): 0.695 -0.486 ----- -3.726 -6.380 0.057 RESID 28 (C): -3.587 -0.373 ----- -4.964 8.203 -0.372 RESID 30 (K): -0.448 -0.433 ----- -4.716 -5.376 -0.385 RESID 31 (F): -2.020 -0.071 ----- -5.811 -5.889 -1.207 RESID 32 (D): 1.318 -0.191 ----- ----- -6.177 1.019 RESID 33 (N): -3.094 0.241 ----- -6.021 -5.942 -0.313 RESID 34 (K): 0.677 0.422 ----- -5.760 -3.721 0.110 RESID 35 (K): -1.678 0.084 ----- -5.880 -5.645 -0.718 RESID 36 (C): -4.304 -0.033 ----- ----- 8.261 0.024 RESID 37 (T): 6.067 -0.293 ----- -2.052 ----- 2.005 RESID 38 (K): 0.538 0.037 ----- -6.423 -2.909 -1.106 RESID 39 (D): 0.952 0.165 ----- -7.484 -5.830 0.253 RESID 40 (N): -0.509 -0.276 ----- -3.475 -6.775 1.010 RESID 41 (N): 1.237 0.142 ----- ----- -5.449 -0.406 RESID 42 (K): 3.636 -0.033 ----- -3.640 -5.327 0.477 RESID 43 (C): -5.929 0.836 ----- -10.983 16.809 -0.607 RESID 44 (T): -7.910 0.766 ----- -5.936 -5.251 0.986 RESID 45 (V): 0.888 0.189 ----- -4.774 -2.394 0.838 RESID 46 (D): -2.026 0.226 ----- -6.614 -7.459 0.320 RESID 47 (T): 3.806 -0.387 ----- -3.658 -5.947 0.693 RESID 48 (Y): 1.812 -0.056 ----- -5.433 -5.373 0.736 RESID 49 (N): -2.487 -0.190 ----- -6.398 -5.342 -0.724 RESID 50 (N): 2.184 -0.211 ----- -4.753 -5.632 -0.042 RESID 51 (A): 0.534 -0.022 ----- -5.087 -4.738 0.345 RESID 52 (V): 7.024 0.617 ----- -5.128 -3.186 0.385 RESID 53 (D): 4.736 0.179 ----- -5.340 -0.605 0.343 RESID 54 (C): 1.023 0.064 ----- -7.992 10.336 0.450 DATA CS_STAT_INFO N RMS: 3.255 ppm Count: 52 Average Difference: -0.465 +/- 3.253 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 53 Average Difference: -0.012 +/- 0.377 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: 5.866 ppm Count: 46 Average Difference: 5.657 +/- 1.567 ppm DATA CS_STAT_INFO CB RMS: 6.186 ppm Count: 48 Average Difference: 3.213 +/- 5.342 ppm DATA CS_STAT_INFO HN RMS: 0.733 ppm Count: 52 Average Difference: -0.206 +/- 0.710 ppm