For BMRB entry 18980: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.073 125.073 122.862 2.211 RESID 2 (Q): HA 4.309 4.309 4.784 -0.475 RESID 2 (Q): CA 52.755 52.755 55.077 -2.322 RESID 2 (Q): CB 26.728 26.728 31.216 -4.488 RESID 2 (Q): H 8.503 8.503 8.187 0.316 RESID 3 (K): N 123.202 123.202 120.653 2.549 RESID 3 (K): HA 4.271 4.271 4.537 -0.266 RESID 3 (K): CA 53.658 53.658 56.574 -2.916 RESID 3 (K): CB 30.442 30.442 33.429 -2.987 RESID 3 (K): H 8.414 8.414 8.990 -0.576 RESID 4 (G): N 109.574 109.574 107.706 1.868 RESID 4 (G): CA 42.455 42.455 43.971 -1.516 RESID 4 (G): H 8.394 8.394 7.797 0.597 RESID 5 (N): N 118.311 118.311 116.916 1.395 RESID 5 (N): HA 4.625 4.625 4.499 0.126 RESID 5 (N): CA 50.146 50.146 54.313 -4.167 RESID 5 (N): CB 36.059 36.059 38.298 -2.239 RESID 5 (N): H 8.240 8.240 8.221 0.019 RESID 6 (F): N 120.460 120.460 118.289 2.171 RESID 6 (F): HA 4.541 4.541 4.767 -0.226 RESID 6 (F): CA 55.112 55.112 56.453 -1.341 RESID 6 (F): CB 36.457 36.457 40.053 -3.596 RESID 6 (F): H 8.164 8.164 7.457 0.707 RESID 7 (R): N 121.606 121.606 120.983 0.623 RESID 7 (R): HA 4.193 4.193 4.238 -0.045 RESID 7 (R): CA 53.586 53.586 56.443 -2.857 RESID 7 (R): CB 27.788 27.788 28.252 -0.464 RESID 7 (R): H 8.184 8.184 8.893 -0.709 RESID 8 (N): N 118.773 118.773 119.084 -0.311 RESID 8 (N): HA 4.570 4.570 4.698 -0.128 RESID 8 (N): CA 50.518 50.518 54.276 -3.758 RESID 8 (N): CB 35.894 35.894 39.691 -3.797 RESID 8 (N): H 8.294 8.294 8.557 -0.263 RESID 9 (Q): N 120.522 120.522 118.207 2.315 RESID 9 (Q): HA 4.245 4.245 4.344 -0.099 RESID 9 (Q): CA 53.202 53.202 56.005 -2.803 RESID 9 (Q): CB 26.688 26.688 29.983 -3.295 RESID 9 (Q): H 8.218 8.218 7.842 0.376 RESID 10 (R): N 121.826 121.826 122.877 -1.051 RESID 10 (R): HA 4.244 4.244 4.104 0.140 RESID 10 (R): CA 53.208 53.208 57.575 -4.367 RESID 10 (R): CB 27.939 27.939 29.891 -1.952 RESID 10 (R): H 8.273 8.273 8.166 0.107 RESID 11 (K): N 122.737 122.737 123.915 -1.178 RESID 11 (K): HA 4.263 4.263 3.936 0.328 RESID 11 (K): CA 53.578 53.578 58.604 -5.026 RESID 11 (K): CB 30.323 30.323 31.649 -1.326 RESID 11 (K): H 8.299 8.299 8.716 -0.417 RESID 12 (T): N 116.442 116.442 113.321 3.121 RESID 12 (T): HA 4.254 4.254 4.511 -0.257 RESID 12 (T): CA 58.726 58.726 61.232 -2.506 RESID 12 (T): CB 66.915 66.915 70.959 -4.044 RESID 12 (T): H 8.088 8.088 7.971 0.117 RESID 13 (V): N 122.626 122.626 118.549 4.077 RESID 13 (V): HA 4.021 4.021 4.394 -0.373 RESID 13 (V): CA 58.497 58.497 59.824 -1.327 RESID 13 (V): CB 30.485 30.485 35.175 -4.690 RESID 13 (V): H 8.209 8.209 8.193 0.016 RESID 14 (K): N 123.504 123.504 128.343 -4.839 RESID 14 (K): HA 4.412 4.412 4.521 -0.109 RESID 14 (K): CA 51.599 51.599 54.413 -2.814 RESID 14 (K): CB 31.540 31.540 34.785 -3.244 RESID 14 (K): H 8.012 8.012 8.102 -0.090 RESID 15 (C): N 129.731 129.731 126.200 3.531 RESID 15 (C): HA 4.215 4.215 4.141 0.074 RESID 15 (C): CA 56.967 56.967 58.988 -2.021 RESID 15 (C): CB 27.829 27.829 27.534 0.295 RESID 15 (C): H 8.256 8.256 8.439 -0.183 RESID 16 (F): N 128.836 128.836 123.754 5.082 RESID 16 (F): HA 4.615 4.615 4.359 0.256 RESID 16 (F): CA 56.137 56.137 57.907 -1.770 RESID 16 (F): CB 37.103 37.103 38.884 -1.781 RESID 16 (F): H 9.299 9.299 8.449 0.850 RESID 17 (N): N 118.280 118.280 117.272 1.008 RESID 17 (N): HA 3.816 3.816 4.178 -0.362 RESID 17 (N): CA 53.075 53.075 55.157 -2.082 RESID 17 (N): CB 36.212 36.212 38.629 -2.417 RESID 17 (N): H 9.156 9.156 7.564 1.592 RESID 18 (C): N 116.876 116.876 113.681 3.195 RESID 18 (C): HA 4.696 4.696 4.928 -0.232 RESID 18 (C): CA 56.126 56.126 58.794 -2.668 RESID 18 (C): CB 29.066 29.066 27.796 1.270 RESID 18 (C): H 8.489 8.489 7.583 0.906 RESID 19 (G): N 112.394 112.394 109.971 2.423 RESID 19 (G): CA 43.589 43.589 44.930 -1.341 RESID 19 (G): H 7.703 7.703 8.294 -0.591 RESID 20 (K): N 120.951 120.951 122.053 -1.102 RESID 20 (K): HA 4.364 4.364 4.400 -0.036 RESID 20 (K): CA 53.066 53.066 55.837 -2.771 RESID 20 (K): CB 30.653 30.653 33.938 -3.285 RESID 20 (K): H 8.162 8.162 7.438 0.724 RESID 21 (E): N 119.095 119.095 121.955 -2.860 RESID 21 (E): HA 4.602 4.602 4.520 0.082 RESID 21 (E): CA 53.327 53.327 58.072 -4.745 RESID 21 (E): CB 28.049 28.049 30.324 -2.275 RESID 21 (E): H 8.454 8.454 8.644 -0.190 RESID 22 (G): N 107.727 107.727 108.560 -0.833 RESID 22 (G): CA 42.965 42.965 45.942 -2.977 RESID 22 (G): H 8.639 8.639 8.539 0.100 RESID 23 (H): N 113.019 113.019 115.897 -2.878 RESID 23 (H): HA 4.613 4.613 4.767 -0.154 RESID 23 (H): CA 52.409 52.409 54.664 -2.255 RESID 23 (H): CB 27.389 27.389 31.282 -3.893 RESID 23 (H): H 6.992 6.992 7.368 -0.376 RESID 24 (I): N 105.931 105.931 112.415 -6.484 RESID 24 (I): HA 4.313 4.313 4.340 -0.027 RESID 24 (I): CA 56.515 56.515 58.225 -1.710 RESID 24 (I): CB 38.320 38.320 41.561 -3.241 RESID 24 (I): H 7.578 7.578 7.989 -0.411 RESID 25 (A): N 122.665 122.665 124.993 -2.328 RESID 25 (A): HA 4.521 4.521 3.810 0.711 RESID 25 (A): CA 53.097 53.097 54.857 -1.760 RESID 25 (A): CB 16.460 16.460 18.029 -1.569 RESID 25 (A): H 8.944 8.944 8.420 0.524 RESID 26 (K): N 117.327 117.327 115.276 2.051 RESID 26 (K): HA 2.735 2.735 4.085 -1.350 RESID 26 (K): CA 55.268 55.268 58.490 -3.222 RESID 26 (K): CB 31.527 31.527 32.327 -0.800 RESID 26 (K): H 6.448 6.448 8.219 -1.771 RESID 27 (N): N 111.844 111.844 116.163 -4.319 RESID 27 (N): HA 4.844 4.844 4.693 0.151 RESID 27 (N): CA 48.766 48.766 53.084 -4.318 RESID 27 (N): CB 37.372 37.372 39.649 -2.277 RESID 27 (N): H 7.536 7.536 7.683 -0.147 RESID 28 (C): N 122.908 122.908 119.747 3.161 RESID 28 (C): HA 3.590 3.590 4.177 -0.587 RESID 28 (C): CA 58.923 58.923 60.229 -1.306 RESID 28 (C): CB 28.111 28.111 28.216 -0.105 RESID 28 (C): H 7.195 7.195 7.803 -0.608 RESID 29 (R): N 129.416 129.416 124.819 4.597 RESID 29 (R): HA 4.446 4.446 4.434 0.012 RESID 29 (R): CA 52.480 52.480 55.542 -3.062 RESID 29 (R): CB 27.564 27.564 30.584 -3.020 RESID 29 (R): H 8.885 8.885 8.530 0.355 RESID 30 (A): N 127.959 127.959 125.126 2.833 RESID 30 (A): HA 4.475 4.475 4.463 0.012 RESID 30 (A): CA 48.220 48.220 50.714 -2.494 RESID 30 (A): CB 15.112 15.112 18.614 -3.502 RESID 30 (A): H 8.744 8.744 7.434 1.310 RESID 31 (P): HA 4.238 4.238 4.498 -0.260 RESID 31 (P): CA 60.017 60.017 62.911 -2.894 RESID 31 (P): CB 28.726 28.726 32.854 -4.128 RESID 32 (R): N 123.635 123.635 122.999 0.636 RESID 32 (R): HA 4.391 4.391 4.675 -0.284 RESID 32 (R): CA 53.336 53.336 55.502 -2.166 RESID 32 (R): CB 27.689 27.689 31.407 -3.718 RESID 32 (R): H 8.740 8.740 8.455 0.285 RESID 33 (K): N 127.972 127.972 123.753 4.219 RESID 33 (K): HA 4.339 4.339 4.364 -0.025 RESID 33 (K): CA 53.372 53.372 56.622 -3.250 RESID 33 (K): CB 30.439 30.439 33.108 -2.668 RESID 33 (K): H 8.868 8.868 8.772 0.096 RESID 34 (K): N 120.697 120.697 120.175 0.522 RESID 34 (K): HA 4.393 4.393 4.353 0.040 RESID 34 (K): CA 54.385 54.385 56.036 -1.651 RESID 34 (K): CB 30.651 30.651 32.626 -1.975 RESID 34 (K): H 8.300 8.300 8.581 -0.281 RESID 35 (G): N 109.787 109.787 105.709 4.078 RESID 35 (G): CA 40.646 40.646 44.557 -3.911 RESID 35 (G): H 8.518 8.518 7.346 1.172 RESID 36 (C): N 122.657 122.657 119.880 2.777 RESID 36 (C): HA 3.994 3.994 4.116 -0.122 RESID 36 (C): CA 57.328 57.328 58.578 -1.250 RESID 36 (C): CB 27.259 27.259 28.074 -0.815 RESID 36 (C): H 8.249 8.249 8.042 0.207 RESID 37 (W): N 132.646 132.646 125.817 6.829 RESID 37 (W): HA 4.763 4.763 4.605 0.158 RESID 37 (W): CA 54.955 54.955 57.285 -2.330 RESID 37 (W): CB 26.102 26.102 29.157 -3.055 RESID 37 (W): H 9.218 9.218 8.308 0.910 RESID 38 (K): N 121.676 121.676 117.677 3.999 RESID 38 (K): HA 4.200 4.200 4.133 0.067 RESID 38 (K): CA 55.916 55.916 57.842 -1.926 RESID 38 (K): CB 31.288 31.288 33.392 -2.104 RESID 38 (K): H 9.626 9.626 7.765 1.861 RESID 39 (C): N 117.746 117.746 114.184 3.562 RESID 39 (C): HA 4.929 4.929 4.958 -0.029 RESID 39 (C): CA 56.058 56.058 57.091 -1.033 RESID 39 (C): CB 29.705 29.705 29.728 -0.023 RESID 39 (C): H 8.612 8.612 7.892 0.720 RESID 40 (G): N 113.510 113.510 110.800 2.710 RESID 40 (G): CA 43.398 43.398 45.175 -1.777 RESID 40 (G): H 8.050 8.050 8.001 0.049 RESID 41 (K): N 121.911 121.911 121.696 0.215 RESID 41 (K): HA 4.296 4.296 4.407 -0.111 RESID 41 (K): CA 54.068 54.068 55.815 -1.746 RESID 41 (K): CB 30.765 30.765 33.474 -2.709 RESID 41 (K): H 8.340 8.340 7.508 0.832 RESID 42 (E): N 119.418 119.418 119.694 -0.276 RESID 42 (E): HA 4.116 4.116 4.227 -0.111 RESID 42 (E): CA 54.054 54.054 56.416 -2.362 RESID 42 (E): CB 27.786 27.786 30.283 -2.497 RESID 42 (E): H 8.501 8.501 8.446 0.055 RESID 43 (G): N 107.782 107.782 108.843 -1.061 RESID 43 (G): CA 42.789 42.789 45.658 -2.869 RESID 43 (G): H 8.719 8.719 8.584 0.135 RESID 44 (H): N 111.284 111.284 115.613 -4.329 RESID 44 (H): HA 4.587 4.587 4.722 -0.135 RESID 44 (H): CA 52.665 52.665 54.133 -1.468 RESID 44 (H): CB 27.416 27.416 30.487 -3.071 RESID 44 (H): H 6.810 6.810 7.712 -0.902 RESID 45 (Q): N 117.297 117.297 118.963 -1.666 RESID 45 (Q): HA 3.773 3.773 4.421 -0.648 RESID 45 (Q): CA 51.454 51.454 54.238 -2.784 RESID 45 (Q): CB 28.905 28.905 30.586 -1.681 RESID 45 (Q): H 8.781 8.781 8.689 0.092 RESID 46 (M): N 117.926 117.926 120.122 -2.196 RESID 46 (M): HA 4.820 4.820 4.337 0.483 RESID 46 (M): CA 57.542 57.542 58.032 -0.491 RESID 46 (M): CB 29.549 29.549 32.407 -2.857 RESID 46 (M): H 9.008 9.008 8.540 0.468 RESID 47 (K): N 117.631 117.631 115.770 1.861 RESID 47 (K): HA 3.448 3.448 4.241 -0.793 RESID 47 (K): CA 54.988 54.988 57.589 -2.601 RESID 47 (K): CB 28.285 28.285 32.012 -3.727 RESID 47 (K): H 6.430 6.430 7.585 -1.155 RESID 48 (D): N 117.363 117.363 120.441 -3.078 RESID 48 (D): HA 4.780 4.780 4.605 0.175 RESID 48 (D): CA 50.600 50.600 54.835 -4.235 RESID 48 (D): CB 40.029 40.029 41.718 -1.688 RESID 48 (D): H 7.560 7.560 8.098 -0.538 RESID 49 (C): N 122.910 122.910 120.488 2.422 RESID 49 (C): HA 3.682 3.682 4.376 -0.694 RESID 49 (C): CA 59.557 59.557 58.520 1.037 RESID 49 (C): CB 28.040 28.040 24.742 3.297 RESID 49 (C): H 7.091 7.091 8.056 -0.965 RESID 50 (T): N 119.675 119.675 117.477 2.198 RESID 50 (T): HA 4.293 4.293 4.440 -0.147 RESID 50 (T): CA 58.855 58.855 61.867 -3.012 RESID 50 (T): CB 66.355 66.355 69.292 -2.937 RESID 50 (T): H 8.139 8.139 8.044 0.095 RESID 51 (E): N 124.935 124.935 122.488 2.447 RESID 51 (E): HA 4.164 4.164 4.320 -0.156 RESID 51 (E): CA 54.061 54.061 56.018 -1.957 RESID 51 (E): CB 27.130 27.130 30.174 -3.044 RESID 51 (E): H 8.551 8.551 8.242 0.309 RESID 52 (R): N 122.624 122.624 122.115 0.509 RESID 52 (R): HA 4.248 4.248 4.340 -0.092 RESID 52 (R): CA 53.402 53.402 56.179 -2.777 RESID 52 (R): CB 28.028 28.028 30.635 -2.607 RESID 52 (R): H 8.287 8.287 8.556 -0.269 RESID 53 (Q): N 121.647 121.647 120.341 1.306 RESID 53 (Q): HA 4.248 4.248 4.262 -0.014 RESID 53 (Q): CA 52.946 52.946 55.670 -2.724 RESID 53 (Q): CB 26.794 26.794 29.523 -2.729 RESID 53 (Q): H 8.381 8.381 8.569 -0.188 RESID 54 (A): N 125.878 125.878 123.648 2.230 RESID 54 (A): HA 4.296 4.296 4.917 -0.621 RESID 54 (A): CA 49.575 49.575 51.698 -2.123 RESID 54 (A): CB 16.704 16.704 21.437 -4.733 RESID 54 (A): H 8.338 8.338 8.823 -0.485 N HA C CA CB H RESID 3 (K): 2.549 -0.266 ----- -2.916 -2.987 -0.576 RESID 4 (G): 1.868 ----- ----- -1.516 ----- 0.597 RESID 5 (N): 1.395 0.126 ----- -4.167 -2.239 0.019 RESID 6 (F): 2.171 -0.226 ----- -1.341 -3.596 0.707 RESID 7 (R): 0.623 -0.045 ----- -2.857 -0.464 -0.709 RESID 8 (N): -0.311 -0.128 ----- -3.758 -3.797 -0.263 RESID 9 (Q): 2.315 -0.099 ----- -2.803 -3.295 0.376 RESID 10 (R): -1.051 0.140 ----- -4.367 -1.952 0.107 RESID 11 (K): -1.178 0.328 ----- -5.026 -1.326 -0.417 RESID 12 (T): 3.121 -0.257 ----- -2.506 -4.044 0.117 RESID 13 (V): 4.077 -0.373 ----- -1.327 -4.690 0.016 RESID 14 (K): -4.839 -0.109 ----- -2.814 -3.244 -0.090 RESID 15 (C): 3.531 0.074 ----- -2.021 0.295 -0.183 RESID 16 (F): 5.082 0.256 ----- -1.770 -1.781 0.850 RESID 17 (N): 1.008 -0.362 ----- -2.082 -2.417 1.592 RESID 18 (C): 3.195 -0.232 ----- -2.668 1.270 0.906 RESID 19 (G): 2.423 ----- ----- -1.341 ----- -0.591 RESID 20 (K): -1.102 -0.036 ----- -2.771 -3.285 0.724 RESID 21 (E): -2.860 0.082 ----- -4.745 -2.275 -0.190 RESID 22 (G): -0.833 ----- ----- -2.977 ----- 0.100 RESID 23 (H): -2.878 -0.154 ----- -2.255 -3.893 -0.376 RESID 24 (I): -6.484 -0.027 ----- -1.710 -3.241 -0.411 RESID 25 (A): -2.328 0.711 ----- -1.760 -1.569 0.524 RESID 26 (K): 2.051 -1.350 ----- -3.222 -0.800 -1.771 RESID 27 (N): -4.319 0.151 ----- -4.318 -2.277 -0.147 RESID 28 (C): 3.161 -0.587 ----- -1.306 -0.105 -0.608 RESID 29 (R): 4.597 0.012 ----- -3.062 -3.020 0.355 RESID 30 (A): 2.833 0.012 ----- -2.494 -3.502 1.310 RESID 31 (P): ----- -0.260 ----- -2.894 -4.128 ----- RESID 32 (R): 0.636 -0.284 ----- -2.166 -3.718 0.285 RESID 33 (K): 4.219 -0.025 ----- -3.250 -2.668 0.096 RESID 34 (K): 0.522 0.040 ----- -1.651 -1.975 -0.281 RESID 35 (G): 4.078 ----- ----- -3.911 ----- 1.172 RESID 36 (C): 2.777 -0.122 ----- -1.250 -0.815 0.207 RESID 37 (W): 6.829 0.158 ----- -2.330 -3.055 0.910 RESID 38 (K): 3.999 0.067 ----- -1.926 -2.104 1.861 RESID 39 (C): 3.562 -0.029 ----- -1.033 -0.023 0.720 RESID 40 (G): 2.710 ----- ----- -1.777 ----- 0.049 RESID 41 (K): 0.215 -0.111 ----- -1.746 -2.709 0.832 RESID 42 (E): -0.276 -0.111 ----- -2.362 -2.497 0.055 RESID 43 (G): -1.061 ----- ----- -2.869 ----- 0.135 RESID 44 (H): -4.329 -0.135 ----- -1.468 -3.071 -0.902 RESID 45 (Q): -1.666 -0.648 ----- -2.784 -1.681 0.092 RESID 46 (M): -2.196 0.483 ----- -0.491 -2.857 0.468 RESID 47 (K): 1.861 -0.793 ----- -2.601 -3.727 -1.155 RESID 48 (D): -3.078 0.175 ----- -4.235 -1.688 -0.538 RESID 49 (C): 2.422 -0.694 ----- 1.037 3.297 -0.965 RESID 50 (T): 2.198 -0.147 ----- -3.012 -2.937 0.095 RESID 51 (E): 2.447 -0.156 ----- -1.957 -3.044 0.309 RESID 52 (R): 0.509 -0.092 ----- -2.777 -2.607 -0.269 RESID 53 (Q): 1.306 -0.014 ----- -2.724 -2.729 -0.188 RESID 54 (A): 2.230 -0.621 ----- -2.123 -4.733 -0.485 DATA CS_STAT_INFO N RMS: 2.950 ppm Count: 52 Average Difference: -0.960 +/- 2.816 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 59 Average Difference: 0.083 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.694 ppm Count: 53 Average Difference: 2.463 +/- 1.103 ppm DATA CS_STAT_INFO CB RMS: 2.849 ppm Count: 47 Average Difference: 2.387 +/- 1.572 ppm DATA CS_STAT_INFO HN RMS: 0.684 ppm Count: 52 Average Difference: -0.092 +/- 0.685 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.073 125.073 124.424 0.649 RESID 2 (Q): HA 4.309 4.309 4.605 -0.296 RESID 2 (Q): CA 52.755 52.755 55.121 -2.366 RESID 2 (Q): CB 26.728 26.728 31.503 -4.775 RESID 2 (Q): H 8.503 8.503 8.333 0.170 RESID 3 (K): N 123.202 123.202 120.888 2.314 RESID 3 (K): HA 4.271 4.271 4.172 0.099 RESID 3 (K): CA 53.658 53.658 56.326 -2.668 RESID 3 (K): CB 30.442 30.442 32.404 -1.962 RESID 3 (K): H 8.414 8.414 8.567 -0.153 RESID 4 (G): N 109.574 109.574 108.155 1.419 RESID 4 (G): CA 42.455 42.455 44.130 -1.675 RESID 4 (G): H 8.394 8.394 7.544 0.850 RESID 5 (N): N 118.311 118.311 119.368 -1.057 RESID 5 (N): HA 4.625 4.625 4.590 0.035 RESID 5 (N): CA 50.146 50.146 53.087 -2.941 RESID 5 (N): CB 36.059 36.059 38.714 -2.655 RESID 5 (N): H 8.240 8.240 8.089 0.151 RESID 6 (F): N 120.460 120.460 124.565 -4.105 RESID 6 (F): HA 4.541 4.541 4.477 0.064 RESID 6 (F): CA 55.112 55.112 56.947 -1.835 RESID 6 (F): CB 36.457 36.457 39.823 -3.366 RESID 6 (F): H 8.164 8.164 8.148 0.016 RESID 7 (R): N 121.606 121.606 122.183 -0.577 RESID 7 (R): HA 4.193 4.193 4.341 -0.148 RESID 7 (R): CA 53.586 53.586 56.004 -2.418 RESID 7 (R): CB 27.788 27.788 27.574 0.214 RESID 7 (R): H 8.184 8.184 9.000 -0.816 RESID 8 (N): N 118.773 118.773 119.517 -0.744 RESID 8 (N): HA 4.570 4.570 4.744 -0.174 RESID 8 (N): CA 50.518 50.518 54.455 -3.937 RESID 8 (N): CB 35.894 35.894 39.410 -3.516 RESID 8 (N): H 8.294 8.294 8.658 -0.364 RESID 9 (Q): N 120.522 120.522 119.472 1.050 RESID 9 (Q): HA 4.245 4.245 4.365 -0.120 RESID 9 (Q): CA 53.202 53.202 56.884 -3.682 RESID 9 (Q): CB 26.688 26.688 29.163 -2.475 RESID 9 (Q): H 8.218 8.218 8.301 -0.083 RESID 10 (R): N 121.826 121.826 121.977 -0.151 RESID 10 (R): HA 4.244 4.244 4.340 -0.096 RESID 10 (R): CA 53.208 53.208 56.078 -2.869 RESID 10 (R): CB 27.939 27.939 30.627 -2.688 RESID 10 (R): H 8.273 8.273 8.271 0.002 RESID 11 (K): N 122.737 122.737 123.840 -1.103 RESID 11 (K): HA 4.263 4.263 4.026 0.237 RESID 11 (K): CA 53.578 53.578 58.281 -4.703 RESID 11 (K): CB 30.323 30.323 31.530 -1.207 RESID 11 (K): H 8.299 8.299 8.894 -0.595 RESID 12 (T): N 116.442 116.442 113.259 3.183 RESID 12 (T): HA 4.254 4.254 4.475 -0.221 RESID 12 (T): CA 58.726 58.726 61.247 -2.521 RESID 12 (T): CB 66.915 66.915 70.501 -3.586 RESID 12 (T): H 8.088 8.088 7.881 0.207 RESID 13 (V): N 122.626 122.626 118.897 3.729 RESID 13 (V): HA 4.021 4.021 4.428 -0.407 RESID 13 (V): CA 58.497 58.497 60.339 -1.842 RESID 13 (V): CB 30.485 30.485 35.178 -4.692 RESID 13 (V): H 8.209 8.209 8.210 -0.001 RESID 14 (K): N 123.504 123.504 128.014 -4.510 RESID 14 (K): HA 4.412 4.412 4.521 -0.109 RESID 14 (K): CA 51.599 51.599 54.242 -2.643 RESID 14 (K): CB 31.540 31.540 34.820 -3.280 RESID 14 (K): H 8.012 8.012 8.071 -0.059 RESID 15 (C): N 129.731 129.731 126.212 3.519 RESID 15 (C): HA 4.215 4.215 4.062 0.153 RESID 15 (C): CA 56.967 56.967 58.698 -1.731 RESID 15 (C): CB 27.829 27.829 27.573 0.256 RESID 15 (C): H 8.256 8.256 8.468 -0.212 RESID 16 (F): N 128.836 128.836 123.623 5.213 RESID 16 (F): HA 4.615 4.615 4.318 0.297 RESID 16 (F): CA 56.137 56.137 57.480 -1.343 RESID 16 (F): CB 37.103 37.103 38.738 -1.635 RESID 16 (F): H 9.299 9.299 8.255 1.044 RESID 17 (N): N 118.280 118.280 117.093 1.187 RESID 17 (N): HA 3.816 3.816 4.054 -0.238 RESID 17 (N): CA 53.075 53.075 55.409 -2.334 RESID 17 (N): CB 36.212 36.212 38.833 -2.621 RESID 17 (N): H 9.156 9.156 7.461 1.695 RESID 18 (C): N 116.876 116.876 114.122 2.754 RESID 18 (C): HA 4.696 4.696 4.757 -0.061 RESID 18 (C): CA 56.126 56.126 57.849 -1.723 RESID 18 (C): CB 29.066 29.066 28.426 0.640 RESID 18 (C): H 8.489 8.489 7.417 1.072 RESID 19 (G): N 112.394 112.394 111.375 1.019 RESID 19 (G): CA 43.589 43.589 45.452 -1.863 RESID 19 (G): H 7.703 7.703 8.138 -0.435 RESID 20 (K): N 120.951 120.951 120.432 0.519 RESID 20 (K): HA 4.364 4.364 4.482 -0.118 RESID 20 (K): CA 53.066 53.066 54.685 -1.619 RESID 20 (K): CB 30.653 30.653 34.194 -3.541 RESID 20 (K): H 8.162 8.162 7.277 0.885 RESID 21 (E): N 119.095 119.095 120.180 -1.085 RESID 21 (E): HA 4.602 4.602 4.448 0.154 RESID 21 (E): CA 53.327 53.327 58.006 -4.679 RESID 21 (E): CB 28.049 28.049 30.170 -2.121 RESID 21 (E): H 8.454 8.454 8.743 -0.289 RESID 22 (G): N 107.727 107.727 108.713 -0.986 RESID 22 (G): CA 42.965 42.965 45.991 -3.026 RESID 22 (G): H 8.639 8.639 8.450 0.189 RESID 23 (H): N 113.019 113.019 115.058 -2.039 RESID 23 (H): HA 4.613 4.613 5.060 -0.447 RESID 23 (H): CA 52.409 52.409 54.864 -2.455 RESID 23 (H): CB 27.389 27.389 31.577 -4.188 RESID 23 (H): H 6.992 6.992 7.199 -0.207 RESID 24 (I): N 105.931 105.931 113.366 -7.435 RESID 24 (I): HA 4.313 4.313 4.316 -0.003 RESID 24 (I): CA 56.515 56.515 58.372 -1.857 RESID 24 (I): CB 38.320 38.320 41.645 -3.325 RESID 24 (I): H 7.578 7.578 8.766 -1.188 RESID 25 (A): N 122.665 122.665 124.681 -2.016 RESID 25 (A): HA 4.521 4.521 3.794 0.727 RESID 25 (A): CA 53.097 53.097 54.809 -1.712 RESID 25 (A): CB 16.460 16.460 17.783 -1.323 RESID 25 (A): H 8.944 8.944 8.342 0.602 RESID 26 (K): N 117.327 117.327 117.693 -0.366 RESID 26 (K): HA 2.735 2.735 4.117 -1.382 RESID 26 (K): CA 55.268 55.268 59.270 -4.003 RESID 26 (K): CB 31.527 31.527 32.373 -0.846 RESID 26 (K): H 6.448 6.448 8.410 -1.962 RESID 27 (N): N 111.844 111.844 114.424 -2.580 RESID 27 (N): HA 4.844 4.844 4.734 0.110 RESID 27 (N): CA 48.766 48.766 52.138 -3.372 RESID 27 (N): CB 37.372 37.372 38.350 -0.978 RESID 27 (N): H 7.536 7.536 7.770 -0.234 RESID 28 (C): N 122.908 122.908 119.598 3.310 RESID 28 (C): HA 3.590 3.590 4.091 -0.501 RESID 28 (C): CA 58.923 58.923 60.316 -1.393 RESID 28 (C): CB 28.111 28.111 27.954 0.157 RESID 28 (C): H 7.195 7.195 7.997 -0.802 RESID 29 (R): N 129.416 129.416 126.540 2.876 RESID 29 (R): HA 4.446 4.446 4.533 -0.087 RESID 29 (R): CA 52.480 52.480 55.628 -3.148 RESID 29 (R): CB 27.564 27.564 29.961 -2.397 RESID 29 (R): H 8.885 8.885 8.564 0.321 RESID 30 (A): N 127.959 127.959 125.615 2.344 RESID 30 (A): HA 4.475 4.475 4.542 -0.067 RESID 30 (A): CA 48.220 48.220 50.269 -2.049 RESID 30 (A): CB 15.112 15.112 18.165 -3.053 RESID 30 (A): H 8.744 8.744 7.456 1.288 RESID 31 (P): HA 4.238 4.238 4.439 -0.201 RESID 31 (P): CA 60.017 60.017 62.972 -2.955 RESID 31 (P): CB 28.726 28.726 32.431 -3.705 RESID 32 (R): N 123.635 123.635 122.108 1.527 RESID 32 (R): HA 4.391 4.391 4.839 -0.448 RESID 32 (R): CA 53.336 53.336 55.479 -2.143 RESID 32 (R): CB 27.689 27.689 32.087 -4.398 RESID 32 (R): H 8.740 8.740 8.354 0.386 RESID 33 (K): N 127.972 127.972 124.739 3.233 RESID 33 (K): HA 4.339 4.339 4.232 0.107 RESID 33 (K): CA 53.372 53.372 57.122 -3.750 RESID 33 (K): CB 30.439 30.439 33.137 -2.698 RESID 33 (K): H 8.868 8.868 8.590 0.278 RESID 34 (K): N 120.697 120.697 119.923 0.774 RESID 34 (K): HA 4.393 4.393 4.363 0.030 RESID 34 (K): CA 54.385 54.385 56.257 -1.872 RESID 34 (K): CB 30.651 30.651 32.244 -1.593 RESID 34 (K): H 8.300 8.300 8.576 -0.276 RESID 35 (G): N 109.787 109.787 106.450 3.337 RESID 35 (G): CA 40.646 40.646 44.437 -3.791 RESID 35 (G): H 8.518 8.518 7.387 1.131 RESID 36 (C): N 122.657 122.657 121.103 1.554 RESID 36 (C): HA 3.994 3.994 4.178 -0.184 RESID 36 (C): CA 57.328 57.328 58.451 -1.123 RESID 36 (C): CB 27.259 27.259 27.439 -0.180 RESID 36 (C): H 8.249 8.249 8.233 0.016 RESID 37 (W): N 132.646 132.646 125.842 6.804 RESID 37 (W): HA 4.763 4.763 4.594 0.169 RESID 37 (W): CA 54.955 54.955 57.469 -2.514 RESID 37 (W): CB 26.102 26.102 29.120 -3.018 RESID 37 (W): H 9.218 9.218 8.415 0.803 RESID 38 (K): N 121.676 121.676 116.600 5.076 RESID 38 (K): HA 4.200 4.200 4.251 -0.051 RESID 38 (K): CA 55.916 55.916 56.892 -0.977 RESID 38 (K): CB 31.288 31.288 33.654 -2.366 RESID 38 (K): H 9.626 9.626 7.797 1.829 RESID 39 (C): N 117.746 117.746 113.156 4.590 RESID 39 (C): HA 4.929 4.929 4.884 0.045 RESID 39 (C): CA 56.058 56.058 57.535 -1.477 RESID 39 (C): CB 29.705 29.705 29.478 0.227 RESID 39 (C): H 8.612 8.612 7.687 0.925 RESID 40 (G): N 113.510 113.510 111.156 2.354 RESID 40 (G): CA 43.398 43.398 45.416 -2.018 RESID 40 (G): H 8.050 8.050 7.954 0.096 RESID 41 (K): N 121.911 121.911 121.640 0.271 RESID 41 (K): HA 4.296 4.296 4.344 -0.048 RESID 41 (K): CA 54.068 54.068 55.886 -1.817 RESID 41 (K): CB 30.765 30.765 33.382 -2.617 RESID 41 (K): H 8.340 8.340 7.474 0.866 RESID 42 (E): N 119.418 119.418 119.523 -0.105 RESID 42 (E): HA 4.116 4.116 4.021 0.095 RESID 42 (E): CA 54.054 54.054 56.669 -2.615 RESID 42 (E): CB 27.786 27.786 30.055 -2.269 RESID 42 (E): H 8.501 8.501 8.415 0.086 RESID 43 (G): N 107.782 107.782 111.774 -3.992 RESID 43 (G): CA 42.789 42.789 45.576 -2.787 RESID 43 (G): H 8.719 8.719 8.658 0.061 RESID 44 (H): N 111.284 111.284 121.318 -10.034 RESID 44 (H): HA 4.587 4.587 4.657 -0.070 RESID 44 (H): CA 52.665 52.665 54.895 -2.230 RESID 44 (H): CB 27.416 27.416 30.654 -3.238 RESID 44 (H): H 6.810 6.810 7.893 -1.083 RESID 45 (Q): N 117.297 117.297 118.399 -1.102 RESID 45 (Q): HA 3.773 3.773 4.389 -0.616 RESID 45 (Q): CA 51.454 51.454 54.292 -2.838 RESID 45 (Q): CB 28.905 28.905 30.680 -1.776 RESID 45 (Q): H 8.781 8.781 8.710 0.071 RESID 46 (M): N 117.926 117.926 120.986 -3.060 RESID 46 (M): HA 4.820 4.820 4.313 0.507 RESID 46 (M): CA 57.542 57.542 58.863 -1.321 RESID 46 (M): CB 29.549 29.549 32.420 -2.871 RESID 46 (M): H 9.008 9.008 8.708 0.300 RESID 47 (K): N 117.631 117.631 116.557 1.074 RESID 47 (K): HA 3.448 3.448 4.165 -0.717 RESID 47 (K): CA 54.988 54.988 57.688 -2.700 RESID 47 (K): CB 28.285 28.285 31.790 -3.505 RESID 47 (K): H 6.430 6.430 8.011 -1.581 RESID 48 (D): N 117.363 117.363 120.178 -2.815 RESID 48 (D): HA 4.780 4.780 4.589 0.191 RESID 48 (D): CA 50.600 50.600 54.944 -4.344 RESID 48 (D): CB 40.029 40.029 41.916 -1.887 RESID 48 (D): H 7.560 7.560 7.800 -0.240 RESID 49 (C): N 122.910 122.910 118.176 4.734 RESID 49 (C): HA 3.682 3.682 4.140 -0.458 RESID 49 (C): CA 59.557 59.557 60.520 -0.963 RESID 49 (C): CB 28.040 28.040 28.461 -0.421 RESID 49 (C): H 7.091 7.091 7.660 -0.570 RESID 50 (T): N 119.675 119.675 116.032 3.643 RESID 50 (T): HA 4.293 4.293 4.309 -0.016 RESID 50 (T): CA 58.855 58.855 61.832 -2.977 RESID 50 (T): CB 66.355 66.355 69.520 -3.165 RESID 50 (T): H 8.139 8.139 8.323 -0.184 RESID 51 (E): N 124.935 124.935 122.598 2.337 RESID 51 (E): HA 4.164 4.164 4.512 -0.348 RESID 51 (E): CA 54.061 54.061 55.960 -1.899 RESID 51 (E): CB 27.130 27.130 31.141 -4.011 RESID 51 (E): H 8.551 8.551 7.585 0.966 RESID 52 (R): N 122.624 122.624 121.593 1.031 RESID 52 (R): HA 4.248 4.248 4.533 -0.285 RESID 52 (R): CA 53.402 53.402 55.608 -2.206 RESID 52 (R): CB 28.028 28.028 30.643 -2.615 RESID 52 (R): H 8.287 8.287 8.642 -0.355 RESID 53 (Q): N 121.647 121.647 120.838 0.809 RESID 53 (Q): HA 4.248 4.248 4.434 -0.186 RESID 53 (Q): CA 52.946 52.946 55.627 -2.681 RESID 53 (Q): CB 26.794 26.794 29.039 -2.245 RESID 53 (Q): H 8.381 8.381 7.781 0.600 RESID 54 (A): N 125.878 125.878 125.307 0.571 RESID 54 (A): HA 4.296 4.296 4.238 0.058 RESID 54 (A): CA 49.575 49.575 52.785 -3.209 RESID 54 (A): CB 16.704 16.704 18.917 -2.213 RESID 54 (A): H 8.338 8.338 8.430 -0.092 N HA C CA CB H RESID 3 (K): 2.314 0.099 ----- -2.668 -1.962 -0.153 RESID 4 (G): 1.419 ----- ----- -1.675 ----- 0.850 RESID 5 (N): -1.057 0.035 ----- -2.941 -2.655 0.151 RESID 6 (F): -4.105 0.064 ----- -1.835 -3.366 0.016 RESID 7 (R): -0.577 -0.148 ----- -2.418 0.214 -0.816 RESID 8 (N): -0.744 -0.174 ----- -3.937 -3.516 -0.364 RESID 9 (Q): 1.050 -0.120 ----- -3.682 -2.475 -0.083 RESID 10 (R): -0.151 -0.096 ----- -2.869 -2.688 0.002 RESID 11 (K): -1.103 0.237 ----- -4.703 -1.207 -0.595 RESID 12 (T): 3.183 -0.221 ----- -2.521 -3.586 0.207 RESID 13 (V): 3.729 -0.407 ----- -1.842 -4.692 -0.001 RESID 14 (K): -4.510 -0.109 ----- -2.643 -3.280 -0.059 RESID 15 (C): 3.519 0.153 ----- -1.731 0.256 -0.212 RESID 16 (F): 5.213 0.297 ----- -1.343 -1.635 1.044 RESID 17 (N): 1.187 -0.238 ----- -2.334 -2.621 1.695 RESID 18 (C): 2.754 -0.061 ----- -1.723 0.640 1.072 RESID 19 (G): 1.019 ----- ----- -1.863 ----- -0.435 RESID 20 (K): 0.519 -0.118 ----- -1.619 -3.541 0.885 RESID 21 (E): -1.085 0.154 ----- -4.679 -2.121 -0.289 RESID 22 (G): -0.986 ----- ----- -3.026 ----- 0.189 RESID 23 (H): -2.039 -0.447 ----- -2.455 -4.188 -0.207 RESID 24 (I): -7.435 -0.003 ----- -1.857 -3.325 -1.188 RESID 25 (A): -2.016 0.727 ----- -1.712 -1.323 0.602 RESID 26 (K): -0.366 -1.382 ----- -4.003 -0.846 -1.962 RESID 27 (N): -2.580 0.110 ----- -3.372 -0.978 -0.234 RESID 28 (C): 3.310 -0.501 ----- -1.393 0.157 -0.802 RESID 29 (R): 2.876 -0.087 ----- -3.148 -2.397 0.321 RESID 30 (A): 2.344 -0.067 ----- -2.049 -3.053 1.288 RESID 31 (P): ----- -0.201 ----- -2.955 -3.705 ----- RESID 32 (R): 1.527 -0.448 ----- -2.143 -4.398 0.386 RESID 33 (K): 3.233 0.107 ----- -3.750 -2.698 0.278 RESID 34 (K): 0.774 0.030 ----- -1.872 -1.593 -0.276 RESID 35 (G): 3.337 ----- ----- -3.791 ----- 1.131 RESID 36 (C): 1.554 -0.184 ----- -1.123 -0.180 0.016 RESID 37 (W): 6.804 0.169 ----- -2.514 -3.018 0.803 RESID 38 (K): 5.076 -0.051 ----- -0.977 -2.366 1.829 RESID 39 (C): 4.590 0.045 ----- -1.477 0.227 0.925 RESID 40 (G): 2.354 ----- ----- -2.018 ----- 0.096 RESID 41 (K): 0.271 -0.048 ----- -1.817 -2.617 0.866 RESID 42 (E): -0.105 0.095 ----- -2.615 -2.269 0.086 RESID 43 (G): -3.992 ----- ----- -2.787 ----- 0.061 RESID 44 (H): -10.034 -0.070 ----- -2.230 -3.238 -1.083 RESID 45 (Q): -1.102 -0.616 ----- -2.838 -1.776 0.071 RESID 46 (M): -3.060 0.507 ----- -1.321 -2.871 0.300 RESID 47 (K): 1.074 -0.717 ----- -2.700 -3.505 -1.581 RESID 48 (D): -2.815 0.191 ----- -4.344 -1.887 -0.240 RESID 49 (C): 4.734 -0.458 ----- -0.963 -0.421 -0.570 RESID 50 (T): 3.643 -0.016 ----- -2.977 -3.165 -0.184 RESID 51 (E): 2.337 -0.348 ----- -1.899 -4.011 0.966 RESID 52 (R): 1.031 -0.285 ----- -2.206 -2.615 -0.355 RESID 53 (Q): 0.809 -0.186 ----- -2.681 -2.245 0.600 RESID 54 (A): 0.571 0.058 ----- -3.209 -2.213 -0.092 DATA CS_STAT_INFO N RMS: 3.179 ppm Count: 52 Average Difference: -0.557 +/- 3.160 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 59 Average Difference: 0.038 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.643 ppm Count: 53 Average Difference: 2.483 +/- 0.915 ppm DATA CS_STAT_INFO CB RMS: 2.699 ppm Count: 47 Average Difference: 2.330 +/- 1.377 ppm DATA CS_STAT_INFO HN RMS: 0.749 ppm Count: 52 Average Difference: -0.099 +/- 0.750 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.073 125.073 122.844 2.229 RESID 2 (Q): HA 4.309 4.309 4.543 -0.234 RESID 2 (Q): CA 52.755 52.755 54.759 -2.004 RESID 2 (Q): CB 26.728 26.728 31.999 -5.271 RESID 2 (Q): H 8.503 8.503 8.405 0.098 RESID 3 (K): N 123.202 123.202 122.230 0.972 RESID 3 (K): HA 4.271 4.271 4.003 0.268 RESID 3 (K): CA 53.658 53.658 57.593 -3.935 RESID 3 (K): CB 30.442 30.442 32.226 -1.784 RESID 3 (K): H 8.414 8.414 8.707 -0.293 RESID 4 (G): N 109.574 109.574 106.433 3.141 RESID 4 (G): CA 42.455 42.455 44.244 -1.789 RESID 4 (G): H 8.394 8.394 7.993 0.401 RESID 5 (N): N 118.311 118.311 118.988 -0.677 RESID 5 (N): HA 4.625 4.625 4.483 0.142 RESID 5 (N): CA 50.146 50.146 53.332 -3.186 RESID 5 (N): CB 36.059 36.059 38.971 -2.913 RESID 5 (N): H 8.240 8.240 7.708 0.532 RESID 6 (F): N 120.460 120.460 118.532 1.928 RESID 6 (F): HA 4.541 4.541 4.765 -0.224 RESID 6 (F): CA 55.112 55.112 56.637 -1.525 RESID 6 (F): CB 36.457 36.457 41.872 -5.415 RESID 6 (F): H 8.164 8.164 8.046 0.118 RESID 7 (R): N 121.606 121.606 122.672 -1.066 RESID 7 (R): HA 4.193 4.193 4.299 -0.106 RESID 7 (R): CA 53.586 53.586 56.323 -2.737 RESID 7 (R): CB 27.788 27.788 28.070 -0.282 RESID 7 (R): H 8.184 8.184 8.999 -0.815 RESID 8 (N): N 118.773 118.773 118.350 0.423 RESID 8 (N): HA 4.570 4.570 4.637 -0.067 RESID 8 (N): CA 50.518 50.518 55.004 -4.486 RESID 8 (N): CB 35.894 35.894 39.704 -3.810 RESID 8 (N): H 8.294 8.294 8.249 0.045 RESID 9 (Q): N 120.522 120.522 115.700 4.822 RESID 9 (Q): HA 4.245 4.245 4.440 -0.195 RESID 9 (Q): CA 53.202 53.202 55.998 -2.796 RESID 9 (Q): CB 26.688 26.688 30.556 -3.868 RESID 9 (Q): H 8.218 8.218 8.085 0.133 RESID 10 (R): N 121.826 121.826 121.985 -0.159 RESID 10 (R): HA 4.244 4.244 4.208 0.036 RESID 10 (R): CA 53.208 53.208 57.131 -3.923 RESID 10 (R): CB 27.939 27.939 30.224 -2.285 RESID 10 (R): H 8.273 8.273 8.369 -0.096 RESID 11 (K): N 122.737 122.737 122.126 0.611 RESID 11 (K): HA 4.263 4.263 3.997 0.266 RESID 11 (K): CA 53.578 53.578 58.470 -4.892 RESID 11 (K): CB 30.323 30.323 31.436 -1.113 RESID 11 (K): H 8.299 8.299 8.969 -0.670 RESID 12 (T): N 116.442 116.442 111.139 5.303 RESID 12 (T): HA 4.254 4.254 4.424 -0.170 RESID 12 (T): CA 58.726 58.726 61.051 -2.325 RESID 12 (T): CB 66.915 66.915 70.297 -3.382 RESID 12 (T): H 8.088 8.088 7.789 0.299 RESID 13 (V): N 122.626 122.626 119.803 2.823 RESID 13 (V): HA 4.021 4.021 4.427 -0.406 RESID 13 (V): CA 58.497 58.497 59.774 -1.277 RESID 13 (V): CB 30.485 30.485 34.977 -4.492 RESID 13 (V): H 8.209 8.209 8.127 0.082 RESID 14 (K): N 123.504 123.504 127.873 -4.369 RESID 14 (K): HA 4.412 4.412 4.410 0.002 RESID 14 (K): CA 51.599 51.599 54.380 -2.781 RESID 14 (K): CB 31.540 31.540 33.580 -2.040 RESID 14 (K): H 8.012 8.012 8.111 -0.099 RESID 15 (C): N 129.731 129.731 126.415 3.316 RESID 15 (C): HA 4.215 4.215 4.125 0.090 RESID 15 (C): CA 56.967 56.967 59.332 -2.365 RESID 15 (C): CB 27.829 27.829 28.350 -0.521 RESID 15 (C): H 8.256 8.256 8.181 0.075 RESID 16 (F): N 128.836 128.836 123.539 5.297 RESID 16 (F): HA 4.615 4.615 4.318 0.297 RESID 16 (F): CA 56.137 56.137 58.588 -2.451 RESID 16 (F): CB 37.103 37.103 38.794 -1.691 RESID 16 (F): H 9.299 9.299 8.407 0.892 RESID 17 (N): N 118.280 118.280 117.664 0.616 RESID 17 (N): HA 3.816 3.816 4.406 -0.590 RESID 17 (N): CA 53.075 53.075 55.035 -1.960 RESID 17 (N): CB 36.212 36.212 39.019 -2.807 RESID 17 (N): H 9.156 9.156 7.579 1.577 RESID 18 (C): N 116.876 116.876 113.383 3.493 RESID 18 (C): HA 4.696 4.696 4.814 -0.118 RESID 18 (C): CA 56.126 56.126 57.661 -1.535 RESID 18 (C): CB 29.066 29.066 28.205 0.861 RESID 18 (C): H 8.489 8.489 7.440 1.049 RESID 19 (G): N 112.394 112.394 110.304 2.090 RESID 19 (G): CA 43.589 43.589 45.202 -1.613 RESID 19 (G): H 7.703 7.703 8.367 -0.664 RESID 20 (K): N 120.951 120.951 121.512 -0.561 RESID 20 (K): HA 4.364 4.364 4.378 -0.014 RESID 20 (K): CA 53.066 53.066 55.174 -2.108 RESID 20 (K): CB 30.653 30.653 33.481 -2.828 RESID 20 (K): H 8.162 8.162 7.283 0.879 RESID 21 (E): N 119.095 119.095 120.818 -1.723 RESID 21 (E): HA 4.602 4.602 4.268 0.334 RESID 21 (E): CA 53.327 53.327 58.353 -5.026 RESID 21 (E): CB 28.049 28.049 30.074 -2.025 RESID 21 (E): H 8.454 8.454 8.807 -0.353 RESID 22 (G): N 107.727 107.727 108.833 -1.106 RESID 22 (G): CA 42.965 42.965 45.792 -2.827 RESID 22 (G): H 8.639 8.639 8.403 0.236 RESID 23 (H): N 113.019 113.019 116.288 -3.269 RESID 23 (H): HA 4.613 4.613 4.769 -0.156 RESID 23 (H): CA 52.409 52.409 54.670 -2.261 RESID 23 (H): CB 27.389 27.389 31.544 -4.155 RESID 23 (H): H 6.992 6.992 7.367 -0.375 RESID 24 (I): N 105.931 105.931 113.084 -7.153 RESID 24 (I): HA 4.313 4.313 4.343 -0.030 RESID 24 (I): CA 56.515 56.515 58.189 -1.674 RESID 24 (I): CB 38.320 38.320 41.324 -3.004 RESID 24 (I): H 7.578 7.578 7.964 -0.386 RESID 25 (A): N 122.665 122.665 125.070 -2.405 RESID 25 (A): HA 4.521 4.521 3.796 0.725 RESID 25 (A): CA 53.097 53.097 54.870 -1.773 RESID 25 (A): CB 16.460 16.460 18.043 -1.583 RESID 25 (A): H 8.944 8.944 8.423 0.521 RESID 26 (K): N 117.327 117.327 115.726 1.601 RESID 26 (K): HA 2.735 2.735 4.074 -1.339 RESID 26 (K): CA 55.268 55.268 58.490 -3.222 RESID 26 (K): CB 31.527 31.527 32.334 -0.806 RESID 26 (K): H 6.448 6.448 8.222 -1.774 RESID 27 (N): N 111.844 111.844 116.256 -4.412 RESID 27 (N): HA 4.844 4.844 4.669 0.175 RESID 27 (N): CA 48.766 48.766 53.108 -4.342 RESID 27 (N): CB 37.372 37.372 39.557 -2.186 RESID 27 (N): H 7.536 7.536 7.668 -0.132 RESID 28 (C): N 122.908 122.908 120.061 2.847 RESID 28 (C): HA 3.590 3.590 4.087 -0.497 RESID 28 (C): CA 58.923 58.923 60.148 -1.225 RESID 28 (C): CB 28.111 28.111 28.177 -0.066 RESID 28 (C): H 7.195 7.195 7.817 -0.622 RESID 29 (R): N 129.416 129.416 126.574 2.842 RESID 29 (R): HA 4.446 4.446 4.375 0.071 RESID 29 (R): CA 52.480 52.480 55.790 -3.310 RESID 29 (R): CB 27.564 27.564 30.345 -2.781 RESID 29 (R): H 8.885 8.885 8.532 0.353 RESID 30 (A): N 127.959 127.959 125.012 2.947 RESID 30 (A): HA 4.475 4.475 4.465 0.010 RESID 30 (A): CA 48.220 48.220 50.718 -2.498 RESID 30 (A): CB 15.112 15.112 18.244 -3.132 RESID 30 (A): H 8.744 8.744 7.359 1.385 RESID 31 (P): HA 4.238 4.238 4.366 -0.128 RESID 31 (P): CA 60.017 60.017 63.167 -3.150 RESID 31 (P): CB 28.726 28.726 32.373 -3.647 RESID 32 (R): N 123.635 123.635 122.547 1.088 RESID 32 (R): HA 4.391 4.391 4.694 -0.303 RESID 32 (R): CA 53.336 53.336 55.391 -2.055 RESID 32 (R): CB 27.689 27.689 31.566 -3.877 RESID 32 (R): H 8.740 8.740 8.432 0.308 RESID 33 (K): N 127.972 127.972 123.838 4.134 RESID 33 (K): HA 4.339 4.339 4.364 -0.025 RESID 33 (K): CA 53.372 53.372 56.627 -3.255 RESID 33 (K): CB 30.439 30.439 33.103 -2.664 RESID 33 (K): H 8.868 8.868 8.787 0.081 RESID 34 (K): N 120.697 120.697 120.306 0.391 RESID 34 (K): HA 4.393 4.393 4.355 0.038 RESID 34 (K): CA 54.385 54.385 55.979 -1.594 RESID 34 (K): CB 30.651 30.651 32.604 -1.953 RESID 34 (K): H 8.300 8.300 8.568 -0.268 RESID 35 (G): N 109.787 109.787 105.661 4.126 RESID 35 (G): CA 40.646 40.646 44.580 -3.934 RESID 35 (G): H 8.518 8.518 7.333 1.185 RESID 36 (C): N 122.657 122.657 119.716 2.941 RESID 36 (C): HA 3.994 3.994 4.062 -0.068 RESID 36 (C): CA 57.328 57.328 58.597 -1.269 RESID 36 (C): CB 27.259 27.259 28.198 -0.939 RESID 36 (C): H 8.249 8.249 8.074 0.175 RESID 37 (W): N 132.646 132.646 125.773 6.873 RESID 37 (W): HA 4.763 4.763 4.605 0.158 RESID 37 (W): CA 54.955 54.955 57.424 -2.469 RESID 37 (W): CB 26.102 26.102 29.272 -3.170 RESID 37 (W): H 9.218 9.218 8.280 0.938 RESID 38 (K): N 121.676 121.676 117.643 4.033 RESID 38 (K): HA 4.200 4.200 3.963 0.237 RESID 38 (K): CA 55.916 55.916 57.823 -1.907 RESID 38 (K): CB 31.288 31.288 33.297 -2.009 RESID 38 (K): H 9.626 9.626 7.776 1.850 RESID 39 (C): N 117.746 117.746 114.692 3.054 RESID 39 (C): HA 4.929 4.929 4.814 0.115 RESID 39 (C): CA 56.058 56.058 57.373 -1.315 RESID 39 (C): CB 29.705 29.705 29.386 0.320 RESID 39 (C): H 8.612 8.612 7.809 0.803 RESID 40 (G): N 113.510 113.510 110.213 3.297 RESID 40 (G): CA 43.398 43.398 45.337 -1.939 RESID 40 (G): H 8.050 8.050 8.362 -0.312 RESID 41 (K): N 121.911 121.911 121.676 0.235 RESID 41 (K): HA 4.296 4.296 4.430 -0.134 RESID 41 (K): CA 54.068 54.068 55.880 -1.812 RESID 41 (K): CB 30.765 30.765 33.487 -2.722 RESID 41 (K): H 8.340 8.340 7.537 0.803 RESID 42 (E): N 119.418 119.418 119.489 -0.071 RESID 42 (E): HA 4.116 4.116 4.172 -0.056 RESID 42 (E): CA 54.054 54.054 56.342 -2.288 RESID 42 (E): CB 27.786 27.786 30.373 -2.587 RESID 42 (E): H 8.501 8.501 8.489 0.012 RESID 43 (G): N 107.782 107.782 108.125 -0.343 RESID 43 (G): CA 42.789 42.789 45.903 -3.114 RESID 43 (G): H 8.719 8.719 8.854 -0.135 RESID 44 (H): N 111.284 111.284 115.384 -4.100 RESID 44 (H): HA 4.587 4.587 4.694 -0.107 RESID 44 (H): CA 52.665 52.665 54.276 -1.611 RESID 44 (H): CB 27.416 27.416 30.246 -2.830 RESID 44 (H): H 6.810 6.810 7.740 -0.930 RESID 45 (Q): N 117.297 117.297 118.909 -1.612 RESID 45 (Q): HA 3.773 3.773 4.422 -0.649 RESID 45 (Q): CA 51.454 51.454 54.075 -2.621 RESID 45 (Q): CB 28.905 28.905 30.703 -1.798 RESID 45 (Q): H 8.781 8.781 8.643 0.138 RESID 46 (M): N 117.926 117.926 122.004 -4.078 RESID 46 (M): HA 4.820 4.820 4.305 0.515 RESID 46 (M): CA 57.542 57.542 57.718 -0.176 RESID 46 (M): CB 29.549 29.549 32.272 -2.723 RESID 46 (M): H 9.008 9.008 8.539 0.469 RESID 47 (K): N 117.631 117.631 115.924 1.707 RESID 47 (K): HA 3.448 3.448 4.158 -0.710 RESID 47 (K): CA 54.988 54.988 57.674 -2.686 RESID 47 (K): CB 28.285 28.285 32.134 -3.849 RESID 47 (K): H 6.430 6.430 7.722 -1.292 RESID 48 (D): N 117.363 117.363 119.265 -1.902 RESID 48 (D): HA 4.780 4.780 4.626 0.154 RESID 48 (D): CA 50.600 50.600 55.397 -4.797 RESID 48 (D): CB 40.029 40.029 41.670 -1.641 RESID 48 (D): H 7.560 7.560 7.882 -0.322 RESID 49 (C): N 122.910 122.910 120.968 1.942 RESID 49 (C): HA 3.682 3.682 4.553 -0.871 RESID 49 (C): CA 59.557 59.557 58.044 1.513 RESID 49 (C): CB 28.040 28.040 24.363 3.676 RESID 49 (C): H 7.091 7.091 8.013 -0.922 RESID 50 (T): N 119.675 119.675 117.822 1.853 RESID 50 (T): HA 4.293 4.293 4.310 -0.017 RESID 50 (T): CA 58.855 58.855 64.504 -5.649 RESID 50 (T): CB 66.355 66.355 69.252 -2.897 RESID 50 (T): H 8.139 8.139 8.123 0.016 RESID 51 (E): N 124.935 124.935 122.254 2.681 RESID 51 (E): HA 4.164 4.164 4.397 -0.233 RESID 51 (E): CA 54.061 54.061 55.494 -1.433 RESID 51 (E): CB 27.130 27.130 30.757 -3.627 RESID 51 (E): H 8.551 8.551 8.030 0.521 RESID 52 (R): N 122.624 122.624 119.787 2.837 RESID 52 (R): HA 4.248 4.248 4.585 -0.337 RESID 52 (R): CA 53.402 53.402 54.909 -1.507 RESID 52 (R): CB 28.028 28.028 30.846 -2.818 RESID 52 (R): H 8.287 8.287 8.546 -0.259 RESID 53 (Q): N 121.647 121.647 120.115 1.532 RESID 53 (Q): HA 4.248 4.248 4.594 -0.346 RESID 53 (Q): CA 52.946 52.946 55.233 -2.287 RESID 53 (Q): CB 26.794 26.794 31.984 -5.190 RESID 53 (Q): H 8.381 8.381 8.412 -0.031 RESID 54 (A): N 125.878 125.878 124.086 1.792 RESID 54 (A): HA 4.296 4.296 4.722 -0.426 RESID 54 (A): CA 49.575 49.575 51.757 -2.182 RESID 54 (A): CB 16.704 16.704 21.572 -4.868 RESID 54 (A): H 8.338 8.338 8.561 -0.223 N HA C CA CB H RESID 3 (K): 0.972 0.268 ----- -3.935 -1.784 -0.293 RESID 4 (G): 3.141 ----- ----- -1.789 ----- 0.401 RESID 5 (N): -0.677 0.142 ----- -3.186 -2.913 0.532 RESID 6 (F): 1.928 -0.224 ----- -1.525 -5.415 0.118 RESID 7 (R): -1.066 -0.106 ----- -2.737 -0.282 -0.815 RESID 8 (N): 0.423 -0.067 ----- -4.486 -3.810 0.045 RESID 9 (Q): 4.822 -0.195 ----- -2.796 -3.868 0.133 RESID 10 (R): -0.159 0.036 ----- -3.923 -2.285 -0.096 RESID 11 (K): 0.611 0.266 ----- -4.892 -1.113 -0.670 RESID 12 (T): 5.303 -0.170 ----- -2.325 -3.382 0.299 RESID 13 (V): 2.823 -0.406 ----- -1.277 -4.492 0.082 RESID 14 (K): -4.369 0.002 ----- -2.781 -2.040 -0.099 RESID 15 (C): 3.316 0.090 ----- -2.365 -0.521 0.075 RESID 16 (F): 5.297 0.297 ----- -2.451 -1.691 0.892 RESID 17 (N): 0.616 -0.590 ----- -1.960 -2.807 1.577 RESID 18 (C): 3.493 -0.118 ----- -1.535 0.861 1.049 RESID 19 (G): 2.090 ----- ----- -1.613 ----- -0.664 RESID 20 (K): -0.561 -0.014 ----- -2.108 -2.828 0.879 RESID 21 (E): -1.723 0.334 ----- -5.026 -2.025 -0.353 RESID 22 (G): -1.106 ----- ----- -2.827 ----- 0.236 RESID 23 (H): -3.269 -0.156 ----- -2.261 -4.155 -0.375 RESID 24 (I): -7.153 -0.030 ----- -1.674 -3.004 -0.386 RESID 25 (A): -2.405 0.725 ----- -1.773 -1.583 0.521 RESID 26 (K): 1.601 -1.339 ----- -3.222 -0.806 -1.774 RESID 27 (N): -4.412 0.175 ----- -4.342 -2.186 -0.132 RESID 28 (C): 2.847 -0.497 ----- -1.225 -0.066 -0.622 RESID 29 (R): 2.842 0.071 ----- -3.310 -2.781 0.353 RESID 30 (A): 2.947 0.010 ----- -2.498 -3.132 1.385 RESID 31 (P): ----- -0.128 ----- -3.150 -3.647 ----- RESID 32 (R): 1.088 -0.303 ----- -2.055 -3.877 0.308 RESID 33 (K): 4.134 -0.025 ----- -3.255 -2.664 0.081 RESID 34 (K): 0.391 0.038 ----- -1.594 -1.953 -0.268 RESID 35 (G): 4.126 ----- ----- -3.934 ----- 1.185 RESID 36 (C): 2.941 -0.068 ----- -1.269 -0.939 0.175 RESID 37 (W): 6.873 0.158 ----- -2.469 -3.170 0.938 RESID 38 (K): 4.033 0.237 ----- -1.907 -2.009 1.850 RESID 39 (C): 3.054 0.115 ----- -1.315 0.320 0.803 RESID 40 (G): 3.297 ----- ----- -1.939 ----- -0.312 RESID 41 (K): 0.235 -0.134 ----- -1.812 -2.722 0.803 RESID 42 (E): -0.071 -0.056 ----- -2.288 -2.587 0.012 RESID 43 (G): -0.343 ----- ----- -3.114 ----- -0.135 RESID 44 (H): -4.100 -0.107 ----- -1.611 -2.830 -0.930 RESID 45 (Q): -1.612 -0.649 ----- -2.621 -1.798 0.138 RESID 46 (M): -4.078 0.515 ----- -0.176 -2.723 0.469 RESID 47 (K): 1.707 -0.710 ----- -2.686 -3.849 -1.292 RESID 48 (D): -1.902 0.154 ----- -4.797 -1.641 -0.322 RESID 49 (C): 1.942 -0.871 ----- 1.513 3.676 -0.922 RESID 50 (T): 1.853 -0.017 ----- -5.649 -2.897 0.016 RESID 51 (E): 2.681 -0.233 ----- -1.433 -3.627 0.521 RESID 52 (R): 2.837 -0.337 ----- -1.507 -2.818 -0.259 RESID 53 (Q): 1.532 -0.346 ----- -2.287 -5.190 -0.031 RESID 54 (A): 1.792 -0.426 ----- -2.182 -4.868 -0.223 DATA CS_STAT_INFO N RMS: 3.018 ppm Count: 52 Average Difference: -1.016 +/- 2.870 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 59 Average Difference: 0.053 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.774 ppm Count: 53 Average Difference: 2.479 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 2.969 ppm Count: 47 Average Difference: 2.451 +/- 1.694 ppm DATA CS_STAT_INFO HN RMS: 0.696 ppm Count: 52 Average Difference: -0.096 +/- 0.696 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.073 125.073 120.616 4.457 RESID 2 (Q): HA 4.309 4.309 4.433 -0.124 RESID 2 (Q): CA 52.755 52.755 55.825 -3.070 RESID 2 (Q): CB 26.728 26.728 29.388 -2.660 RESID 2 (Q): H 8.503 8.503 8.424 0.079 RESID 3 (K): N 123.202 123.202 122.759 0.443 RESID 3 (K): HA 4.271 4.271 4.155 0.116 RESID 3 (K): CA 53.658 53.658 57.082 -3.424 RESID 3 (K): CB 30.442 30.442 32.873 -2.431 RESID 3 (K): H 8.414 8.414 8.822 -0.408 RESID 4 (G): N 109.574 109.574 106.717 2.857 RESID 4 (G): CA 42.455 42.455 44.135 -1.680 RESID 4 (G): H 8.394 8.394 8.079 0.315 RESID 5 (N): N 118.311 118.311 118.439 -0.128 RESID 5 (N): HA 4.625 4.625 4.643 -0.018 RESID 5 (N): CA 50.146 50.146 52.978 -2.832 RESID 5 (N): CB 36.059 36.059 38.997 -2.938 RESID 5 (N): H 8.240 8.240 8.128 0.112 RESID 6 (F): N 120.460 120.460 120.407 0.053 RESID 6 (F): HA 4.541 4.541 4.924 -0.383 RESID 6 (F): CA 55.112 55.112 56.788 -1.676 RESID 6 (F): CB 36.457 36.457 41.599 -5.142 RESID 6 (F): H 8.164 8.164 8.229 -0.065 RESID 7 (R): N 121.606 121.606 120.167 1.439 RESID 7 (R): HA 4.193 4.193 4.327 -0.134 RESID 7 (R): CA 53.586 53.586 57.045 -3.459 RESID 7 (R): CB 27.788 27.788 29.533 -1.745 RESID 7 (R): H 8.184 8.184 8.803 -0.619 RESID 8 (N): N 118.773 118.773 116.605 2.168 RESID 8 (N): HA 4.570 4.570 4.657 -0.087 RESID 8 (N): CA 50.518 50.518 54.861 -4.343 RESID 8 (N): CB 35.894 35.894 37.340 -1.446 RESID 8 (N): H 8.294 8.294 9.089 -0.795 RESID 9 (Q): N 120.522 120.522 117.752 2.770 RESID 9 (Q): HA 4.245 4.245 4.480 -0.235 RESID 9 (Q): CA 53.202 53.202 55.576 -2.374 RESID 9 (Q): CB 26.688 26.688 31.346 -4.658 RESID 9 (Q): H 8.218 8.218 7.920 0.298 RESID 10 (R): N 121.826 121.826 122.460 -0.634 RESID 10 (R): HA 4.244 4.244 4.359 -0.115 RESID 10 (R): CA 53.208 53.208 55.651 -2.443 RESID 10 (R): CB 27.939 27.939 29.224 -1.285 RESID 10 (R): H 8.273 8.273 8.068 0.205 RESID 11 (K): N 122.737 122.737 119.959 2.778 RESID 11 (K): HA 4.263 4.263 3.940 0.323 RESID 11 (K): CA 53.578 53.578 58.618 -5.040 RESID 11 (K): CB 30.323 30.323 31.237 -0.914 RESID 11 (K): H 8.299 8.299 8.337 -0.038 RESID 12 (T): N 116.442 116.442 116.903 -0.461 RESID 12 (T): HA 4.254 4.254 4.284 -0.030 RESID 12 (T): CA 58.726 58.726 63.881 -5.155 RESID 12 (T): CB 66.915 66.915 69.623 -2.708 RESID 12 (T): H 8.088 8.088 7.930 0.158 RESID 13 (V): N 122.626 122.626 120.088 2.538 RESID 13 (V): HA 4.021 4.021 4.516 -0.495 RESID 13 (V): CA 58.497 58.497 59.836 -1.339 RESID 13 (V): CB 30.485 30.485 34.601 -4.116 RESID 13 (V): H 8.209 8.209 8.052 0.157 RESID 14 (K): N 123.504 123.504 126.255 -2.751 RESID 14 (K): HA 4.412 4.412 4.503 -0.091 RESID 14 (K): CA 51.599 51.599 54.633 -3.034 RESID 14 (K): CB 31.540 31.540 35.234 -3.694 RESID 14 (K): H 8.012 8.012 8.190 -0.178 RESID 15 (C): N 129.731 129.731 125.444 4.287 RESID 15 (C): HA 4.215 4.215 4.215 0.000 RESID 15 (C): CA 56.967 56.967 59.016 -2.049 RESID 15 (C): CB 27.829 27.829 28.648 -0.819 RESID 15 (C): H 8.256 8.256 8.366 -0.110 RESID 16 (F): N 128.836 128.836 123.449 5.387 RESID 16 (F): HA 4.615 4.615 4.350 0.265 RESID 16 (F): CA 56.137 56.137 58.326 -2.189 RESID 16 (F): CB 37.103 37.103 38.791 -1.688 RESID 16 (F): H 9.299 9.299 8.408 0.891 RESID 17 (N): N 118.280 118.280 117.669 0.611 RESID 17 (N): HA 3.816 3.816 4.302 -0.486 RESID 17 (N): CA 53.075 53.075 55.188 -2.113 RESID 17 (N): CB 36.212 36.212 38.903 -2.691 RESID 17 (N): H 9.156 9.156 7.502 1.654 RESID 18 (C): N 116.876 116.876 114.860 2.016 RESID 18 (C): HA 4.696 4.696 4.763 -0.067 RESID 18 (C): CA 56.126 56.126 58.834 -2.708 RESID 18 (C): CB 29.066 29.066 27.558 1.508 RESID 18 (C): H 8.489 8.489 7.546 0.943 RESID 19 (G): N 112.394 112.394 110.217 2.177 RESID 19 (G): CA 43.589 43.589 45.200 -1.611 RESID 19 (G): H 7.703 7.703 8.256 -0.553 RESID 20 (K): N 120.951 120.951 121.153 -0.202 RESID 20 (K): HA 4.364 4.364 4.427 -0.063 RESID 20 (K): CA 53.066 53.066 55.258 -2.192 RESID 20 (K): CB 30.653 30.653 33.565 -2.912 RESID 20 (K): H 8.162 8.162 7.296 0.866 RESID 21 (E): N 119.095 119.095 119.891 -0.796 RESID 21 (E): HA 4.602 4.602 4.280 0.322 RESID 21 (E): CA 53.327 53.327 58.109 -4.782 RESID 21 (E): CB 28.049 28.049 30.190 -2.141 RESID 21 (E): H 8.454 8.454 8.652 -0.198 RESID 22 (G): N 107.727 107.727 108.793 -1.066 RESID 22 (G): CA 42.965 42.965 46.080 -3.115 RESID 22 (G): H 8.639 8.639 8.473 0.166 RESID 23 (H): N 113.019 113.019 115.584 -2.565 RESID 23 (H): HA 4.613 4.613 4.751 -0.138 RESID 23 (H): CA 52.409 52.409 54.584 -2.175 RESID 23 (H): CB 27.389 27.389 31.447 -4.058 RESID 23 (H): H 6.992 6.992 7.301 -0.309 RESID 24 (I): N 105.931 105.931 112.988 -7.057 RESID 24 (I): HA 4.313 4.313 4.324 -0.011 RESID 24 (I): CA 56.515 56.515 58.282 -1.767 RESID 24 (I): CB 38.320 38.320 41.421 -3.101 RESID 24 (I): H 7.578 7.578 7.949 -0.371 RESID 25 (A): N 122.665 122.665 125.252 -2.587 RESID 25 (A): HA 4.521 4.521 3.806 0.715 RESID 25 (A): CA 53.097 53.097 54.810 -1.713 RESID 25 (A): CB 16.460 16.460 17.977 -1.517 RESID 25 (A): H 8.944 8.944 8.412 0.532 RESID 26 (K): N 117.327 117.327 116.100 1.227 RESID 26 (K): HA 2.735 2.735 4.070 -1.335 RESID 26 (K): CA 55.268 55.268 58.932 -3.664 RESID 26 (K): CB 31.527 31.527 32.273 -0.746 RESID 26 (K): H 6.448 6.448 8.296 -1.848 RESID 27 (N): N 111.844 111.844 117.170 -5.326 RESID 27 (N): HA 4.844 4.844 4.712 0.132 RESID 27 (N): CA 48.766 48.766 53.048 -4.282 RESID 27 (N): CB 37.372 37.372 39.627 -2.255 RESID 27 (N): H 7.536 7.536 7.726 -0.190 RESID 28 (C): N 122.908 122.908 119.534 3.374 RESID 28 (C): HA 3.590 3.590 4.143 -0.553 RESID 28 (C): CA 58.923 58.923 59.586 -0.663 RESID 28 (C): CB 28.111 28.111 28.030 0.081 RESID 28 (C): H 7.195 7.195 7.782 -0.587 RESID 29 (R): N 129.416 129.416 125.346 4.070 RESID 29 (R): HA 4.446 4.446 4.475 -0.029 RESID 29 (R): CA 52.480 52.480 55.410 -2.930 RESID 29 (R): CB 27.564 27.564 30.324 -2.760 RESID 29 (R): H 8.885 8.885 8.405 0.480 RESID 30 (A): N 127.959 127.959 126.255 1.704 RESID 30 (A): HA 4.475 4.475 4.467 0.008 RESID 30 (A): CA 48.220 48.220 50.752 -2.532 RESID 30 (A): CB 15.112 15.112 18.306 -3.194 RESID 30 (A): H 8.744 8.744 7.569 1.175 RESID 31 (P): HA 4.238 4.238 4.448 -0.210 RESID 31 (P): CA 60.017 60.017 62.965 -2.947 RESID 31 (P): CB 28.726 28.726 32.564 -3.838 RESID 32 (R): N 123.635 123.635 122.411 1.224 RESID 32 (R): HA 4.391 4.391 4.698 -0.307 RESID 32 (R): CA 53.336 53.336 55.337 -2.001 RESID 32 (R): CB 27.689 27.689 31.434 -3.745 RESID 32 (R): H 8.740 8.740 8.435 0.305 RESID 33 (K): N 127.972 127.972 123.800 4.172 RESID 33 (K): HA 4.339 4.339 4.380 -0.041 RESID 33 (K): CA 53.372 53.372 56.604 -3.232 RESID 33 (K): CB 30.439 30.439 33.153 -2.713 RESID 33 (K): H 8.868 8.868 8.909 -0.041 RESID 34 (K): N 120.697 120.697 120.582 0.115 RESID 34 (K): HA 4.393 4.393 4.359 0.034 RESID 34 (K): CA 54.385 54.385 55.965 -1.580 RESID 34 (K): CB 30.651 30.651 32.483 -1.833 RESID 34 (K): H 8.300 8.300 8.587 -0.287 RESID 35 (G): N 109.787 109.787 105.726 4.061 RESID 35 (G): CA 40.646 40.646 44.632 -3.986 RESID 35 (G): H 8.518 8.518 7.338 1.180 RESID 36 (C): N 122.657 122.657 119.688 2.969 RESID 36 (C): HA 3.994 3.994 4.084 -0.090 RESID 36 (C): CA 57.328 57.328 58.590 -1.262 RESID 36 (C): CB 27.259 27.259 28.251 -0.992 RESID 36 (C): H 8.249 8.249 8.035 0.214 RESID 37 (W): N 132.646 132.646 125.789 6.857 RESID 37 (W): HA 4.763 4.763 4.587 0.176 RESID 37 (W): CA 54.955 54.955 57.547 -2.592 RESID 37 (W): CB 26.102 26.102 29.284 -3.182 RESID 37 (W): H 9.218 9.218 8.305 0.913 RESID 38 (K): N 121.676 121.676 119.144 2.532 RESID 38 (K): HA 4.200 4.200 4.012 0.188 RESID 38 (K): CA 55.916 55.916 58.960 -3.044 RESID 38 (K): CB 31.288 31.288 33.048 -1.760 RESID 38 (K): H 9.626 9.626 7.865 1.761 RESID 39 (C): N 117.746 117.746 112.318 5.428 RESID 39 (C): HA 4.929 4.929 4.862 0.067 RESID 39 (C): CA 56.058 56.058 57.297 -1.239 RESID 39 (C): CB 29.705 29.705 29.234 0.471 RESID 39 (C): H 8.612 8.612 7.806 0.806 RESID 40 (G): N 113.510 113.510 110.638 2.872 RESID 40 (G): CA 43.398 43.398 45.385 -1.987 RESID 40 (G): H 8.050 8.050 7.972 0.078 RESID 41 (K): N 121.911 121.911 121.338 0.573 RESID 41 (K): HA 4.296 4.296 4.503 -0.207 RESID 41 (K): CA 54.068 54.068 55.665 -1.597 RESID 41 (K): CB 30.765 30.765 33.460 -2.695 RESID 41 (K): H 8.340 8.340 7.536 0.804 RESID 42 (E): N 119.418 119.418 119.743 -0.325 RESID 42 (E): HA 4.116 4.116 4.198 -0.082 RESID 42 (E): CA 54.054 54.054 56.340 -2.285 RESID 42 (E): CB 27.786 27.786 30.322 -2.536 RESID 42 (E): H 8.501 8.501 8.520 -0.019 RESID 43 (G): N 107.782 107.782 108.604 -0.822 RESID 43 (G): CA 42.789 42.789 45.910 -3.121 RESID 43 (G): H 8.719 8.719 8.846 -0.127 RESID 44 (H): N 111.284 111.284 116.050 -4.766 RESID 44 (H): HA 4.587 4.587 4.715 -0.128 RESID 44 (H): CA 52.665 52.665 54.260 -1.595 RESID 44 (H): CB 27.416 27.416 30.459 -3.043 RESID 44 (H): H 6.810 6.810 7.712 -0.902 RESID 45 (Q): N 117.297 117.297 118.988 -1.691 RESID 45 (Q): HA 3.773 3.773 4.414 -0.641 RESID 45 (Q): CA 51.454 51.454 54.224 -2.770 RESID 45 (Q): CB 28.905 28.905 30.943 -2.038 RESID 45 (Q): H 8.781 8.781 8.560 0.221 RESID 46 (M): N 117.926 117.926 123.059 -5.133 RESID 46 (M): HA 4.820 4.820 4.302 0.518 RESID 46 (M): CA 57.542 57.542 58.285 -0.743 RESID 46 (M): CB 29.549 29.549 32.154 -2.605 RESID 46 (M): H 9.008 9.008 8.683 0.325 RESID 47 (K): N 117.631 117.631 116.980 0.651 RESID 47 (K): HA 3.448 3.448 4.151 -0.703 RESID 47 (K): CA 54.988 54.988 58.179 -3.191 RESID 47 (K): CB 28.285 28.285 31.633 -3.348 RESID 47 (K): H 6.430 6.430 8.024 -1.594 RESID 48 (D): N 117.363 117.363 119.308 -1.945 RESID 48 (D): HA 4.780 4.780 4.709 0.071 RESID 48 (D): CA 50.600 50.600 54.609 -4.010 RESID 48 (D): CB 40.029 40.029 41.629 -1.600 RESID 48 (D): H 7.560 7.560 7.931 -0.371 RESID 49 (C): N 122.910 122.910 118.686 4.224 RESID 49 (C): HA 3.682 3.682 4.666 -0.984 RESID 49 (C): CA 59.557 59.557 57.961 1.596 RESID 49 (C): CB 28.040 28.040 29.287 -1.247 RESID 49 (C): H 7.091 7.091 7.639 -0.548 RESID 50 (T): N 119.675 119.675 120.684 -1.009 RESID 50 (T): HA 4.293 4.293 4.223 0.070 RESID 50 (T): CA 58.855 58.855 63.729 -4.874 RESID 50 (T): CB 66.355 66.355 69.180 -2.825 RESID 50 (T): H 8.139 8.139 8.537 -0.398 RESID 51 (E): N 124.935 124.935 120.767 4.168 RESID 51 (E): HA 4.164 4.164 4.463 -0.299 RESID 51 (E): CA 54.061 54.061 55.478 -1.417 RESID 51 (E): CB 27.130 27.130 31.485 -4.354 RESID 51 (E): H 8.551 8.551 7.936 0.615 RESID 52 (R): N 122.624 122.624 120.700 1.924 RESID 52 (R): HA 4.248 4.248 4.287 -0.039 RESID 52 (R): CA 53.402 53.402 56.352 -2.950 RESID 52 (R): CB 28.028 28.028 30.820 -2.792 RESID 52 (R): H 8.287 8.287 8.518 -0.231 RESID 53 (Q): N 121.647 121.647 121.170 0.477 RESID 53 (Q): HA 4.248 4.248 4.398 -0.150 RESID 53 (Q): CA 52.946 52.946 55.650 -2.704 RESID 53 (Q): CB 26.794 26.794 29.148 -2.354 RESID 53 (Q): H 8.381 8.381 8.603 -0.222 RESID 54 (A): N 125.878 125.878 123.700 2.178 RESID 54 (A): HA 4.296 4.296 4.344 -0.048 RESID 54 (A): CA 49.575 49.575 52.653 -3.078 RESID 54 (A): CB 16.704 16.704 17.510 -0.806 RESID 54 (A): H 8.338 8.338 8.580 -0.242 N HA C CA CB H RESID 3 (K): 0.443 0.116 ----- -3.424 -2.431 -0.408 RESID 4 (G): 2.857 ----- ----- -1.680 ----- 0.315 RESID 5 (N): -0.128 -0.018 ----- -2.832 -2.938 0.112 RESID 6 (F): 0.053 -0.383 ----- -1.676 -5.142 -0.065 RESID 7 (R): 1.439 -0.134 ----- -3.459 -1.745 -0.619 RESID 8 (N): 2.168 -0.087 ----- -4.343 -1.446 -0.795 RESID 9 (Q): 2.770 -0.235 ----- -2.374 -4.658 0.298 RESID 10 (R): -0.634 -0.115 ----- -2.443 -1.285 0.205 RESID 11 (K): 2.778 0.323 ----- -5.040 -0.914 -0.038 RESID 12 (T): -0.461 -0.030 ----- -5.155 -2.708 0.158 RESID 13 (V): 2.538 -0.495 ----- -1.339 -4.116 0.157 RESID 14 (K): -2.751 -0.091 ----- -3.034 -3.694 -0.178 RESID 15 (C): 4.287 0.000 ----- -2.049 -0.819 -0.110 RESID 16 (F): 5.387 0.265 ----- -2.189 -1.688 0.891 RESID 17 (N): 0.611 -0.486 ----- -2.113 -2.691 1.654 RESID 18 (C): 2.016 -0.067 ----- -2.708 1.508 0.943 RESID 19 (G): 2.177 ----- ----- -1.611 ----- -0.553 RESID 20 (K): -0.202 -0.063 ----- -2.192 -2.912 0.866 RESID 21 (E): -0.796 0.322 ----- -4.782 -2.141 -0.198 RESID 22 (G): -1.066 ----- ----- -3.115 ----- 0.166 RESID 23 (H): -2.565 -0.138 ----- -2.175 -4.058 -0.309 RESID 24 (I): -7.057 -0.011 ----- -1.767 -3.101 -0.371 RESID 25 (A): -2.587 0.715 ----- -1.713 -1.517 0.532 RESID 26 (K): 1.227 -1.335 ----- -3.664 -0.746 -1.848 RESID 27 (N): -5.326 0.132 ----- -4.282 -2.255 -0.190 RESID 28 (C): 3.374 -0.553 ----- -0.663 0.081 -0.587 RESID 29 (R): 4.070 -0.029 ----- -2.930 -2.760 0.480 RESID 30 (A): 1.704 0.008 ----- -2.532 -3.194 1.175 RESID 31 (P): ----- -0.210 ----- -2.947 -3.838 ----- RESID 32 (R): 1.224 -0.307 ----- -2.001 -3.745 0.305 RESID 33 (K): 4.172 -0.041 ----- -3.232 -2.713 -0.041 RESID 34 (K): 0.115 0.034 ----- -1.580 -1.833 -0.287 RESID 35 (G): 4.061 ----- ----- -3.986 ----- 1.180 RESID 36 (C): 2.969 -0.090 ----- -1.262 -0.992 0.214 RESID 37 (W): 6.857 0.176 ----- -2.592 -3.182 0.913 RESID 38 (K): 2.532 0.188 ----- -3.044 -1.760 1.761 RESID 39 (C): 5.428 0.067 ----- -1.239 0.471 0.806 RESID 40 (G): 2.872 ----- ----- -1.987 ----- 0.078 RESID 41 (K): 0.573 -0.207 ----- -1.597 -2.695 0.804 RESID 42 (E): -0.325 -0.082 ----- -2.285 -2.536 -0.019 RESID 43 (G): -0.822 ----- ----- -3.121 ----- -0.127 RESID 44 (H): -4.766 -0.128 ----- -1.595 -3.043 -0.902 RESID 45 (Q): -1.691 -0.641 ----- -2.770 -2.038 0.221 RESID 46 (M): -5.133 0.518 ----- -0.743 -2.605 0.325 RESID 47 (K): 0.651 -0.703 ----- -3.191 -3.348 -1.594 RESID 48 (D): -1.945 0.071 ----- -4.010 -1.600 -0.371 RESID 49 (C): 4.224 -0.984 ----- 1.596 -1.247 -0.548 RESID 50 (T): -1.009 0.070 ----- -4.874 -2.825 -0.398 RESID 51 (E): 4.168 -0.299 ----- -1.417 -4.354 0.615 RESID 52 (R): 1.924 -0.039 ----- -2.950 -2.792 -0.231 RESID 53 (Q): 0.477 -0.150 ----- -2.704 -2.354 -0.222 RESID 54 (A): 2.178 -0.048 ----- -3.078 -0.806 -0.242 DATA CS_STAT_INFO N RMS: 3.053 ppm Count: 52 Average Difference: -0.952 +/- 2.929 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 59 Average Difference: 0.046 +/- 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: 2.855 ppm Count: 53 Average Difference: 2.584 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 2.679 ppm Count: 47 Average Difference: 2.338 +/- 1.323 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 52 Average Difference: -0.077 +/- 0.689 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.073 125.073 120.616 4.457 RESID 2 (Q): HA 4.309 4.309 4.433 -0.124 RESID 2 (Q): CA 52.755 52.755 55.825 -3.070 RESID 2 (Q): CB 26.728 26.728 29.388 -2.660 RESID 2 (Q): H 8.503 8.503 8.424 0.079 RESID 3 (K): N 123.202 123.202 122.759 0.443 RESID 3 (K): HA 4.271 4.271 4.155 0.116 RESID 3 (K): CA 53.658 53.658 57.082 -3.424 RESID 3 (K): CB 30.442 30.442 32.873 -2.431 RESID 3 (K): H 8.414 8.414 8.822 -0.408 RESID 4 (G): N 109.574 109.574 106.717 2.857 RESID 4 (G): CA 42.455 42.455 44.135 -1.680 RESID 4 (G): H 8.394 8.394 8.079 0.315 RESID 5 (N): N 118.311 118.311 118.439 -0.128 RESID 5 (N): HA 4.625 4.625 4.643 -0.018 RESID 5 (N): CA 50.146 50.146 52.978 -2.832 RESID 5 (N): CB 36.059 36.059 38.997 -2.938 RESID 5 (N): H 8.240 8.240 8.128 0.112 RESID 6 (F): N 120.460 120.460 120.407 0.053 RESID 6 (F): HA 4.541 4.541 4.924 -0.383 RESID 6 (F): CA 55.112 55.112 56.788 -1.676 RESID 6 (F): CB 36.457 36.457 41.599 -5.142 RESID 6 (F): H 8.164 8.164 8.229 -0.065 RESID 7 (R): N 121.606 121.606 120.167 1.439 RESID 7 (R): HA 4.193 4.193 4.327 -0.134 RESID 7 (R): CA 53.586 53.586 57.045 -3.459 RESID 7 (R): CB 27.788 27.788 29.533 -1.745 RESID 7 (R): H 8.184 8.184 8.803 -0.619 RESID 8 (N): N 118.773 118.773 116.605 2.168 RESID 8 (N): HA 4.570 4.570 4.657 -0.087 RESID 8 (N): CA 50.518 50.518 54.861 -4.343 RESID 8 (N): CB 35.894 35.894 37.340 -1.446 RESID 8 (N): H 8.294 8.294 9.089 -0.795 RESID 9 (Q): N 120.522 120.522 117.752 2.770 RESID 9 (Q): HA 4.245 4.245 4.480 -0.235 RESID 9 (Q): CA 53.202 53.202 55.576 -2.374 RESID 9 (Q): CB 26.688 26.688 31.346 -4.658 RESID 9 (Q): H 8.218 8.218 7.920 0.298 RESID 10 (R): N 121.826 121.826 122.460 -0.634 RESID 10 (R): HA 4.244 4.244 4.359 -0.115 RESID 10 (R): CA 53.208 53.208 55.651 -2.443 RESID 10 (R): CB 27.939 27.939 29.224 -1.285 RESID 10 (R): H 8.273 8.273 8.068 0.205 RESID 11 (K): N 122.737 122.737 119.959 2.778 RESID 11 (K): HA 4.263 4.263 3.940 0.323 RESID 11 (K): CA 53.578 53.578 58.618 -5.040 RESID 11 (K): CB 30.323 30.323 31.237 -0.914 RESID 11 (K): H 8.299 8.299 8.337 -0.038 RESID 12 (T): N 116.442 116.442 116.903 -0.461 RESID 12 (T): HA 4.254 4.254 4.284 -0.030 RESID 12 (T): CA 58.726 58.726 63.881 -5.155 RESID 12 (T): CB 66.915 66.915 69.623 -2.708 RESID 12 (T): H 8.088 8.088 7.930 0.158 RESID 13 (V): N 122.626 122.626 120.088 2.538 RESID 13 (V): HA 4.021 4.021 4.516 -0.495 RESID 13 (V): CA 58.497 58.497 59.836 -1.339 RESID 13 (V): CB 30.485 30.485 34.601 -4.116 RESID 13 (V): H 8.209 8.209 8.052 0.157 RESID 14 (K): N 123.504 123.504 126.255 -2.751 RESID 14 (K): HA 4.412 4.412 4.503 -0.091 RESID 14 (K): CA 51.599 51.599 54.633 -3.034 RESID 14 (K): CB 31.540 31.540 35.234 -3.694 RESID 14 (K): H 8.012 8.012 8.190 -0.178 RESID 15 (C): N 129.731 129.731 125.444 4.287 RESID 15 (C): HA 4.215 4.215 4.215 0.000 RESID 15 (C): CA 56.967 56.967 59.016 -2.049 RESID 15 (C): CB 27.829 27.829 28.648 -0.819 RESID 15 (C): H 8.256 8.256 8.366 -0.110 RESID 16 (F): N 128.836 128.836 123.449 5.387 RESID 16 (F): HA 4.615 4.615 4.350 0.265 RESID 16 (F): CA 56.137 56.137 58.326 -2.189 RESID 16 (F): CB 37.103 37.103 38.791 -1.688 RESID 16 (F): H 9.299 9.299 8.408 0.891 RESID 17 (N): N 118.280 118.280 117.669 0.611 RESID 17 (N): HA 3.816 3.816 4.302 -0.486 RESID 17 (N): CA 53.075 53.075 55.188 -2.113 RESID 17 (N): CB 36.212 36.212 38.903 -2.691 RESID 17 (N): H 9.156 9.156 7.502 1.654 RESID 18 (C): N 116.876 116.876 114.860 2.016 RESID 18 (C): HA 4.696 4.696 4.763 -0.067 RESID 18 (C): CA 56.126 56.126 58.834 -2.708 RESID 18 (C): CB 29.066 29.066 27.558 1.508 RESID 18 (C): H 8.489 8.489 7.546 0.943 RESID 19 (G): N 112.394 112.394 110.217 2.177 RESID 19 (G): CA 43.589 43.589 45.200 -1.611 RESID 19 (G): H 7.703 7.703 8.256 -0.553 RESID 20 (K): N 120.951 120.951 121.153 -0.202 RESID 20 (K): HA 4.364 4.364 4.427 -0.063 RESID 20 (K): CA 53.066 53.066 55.258 -2.192 RESID 20 (K): CB 30.653 30.653 33.565 -2.912 RESID 20 (K): H 8.162 8.162 7.296 0.866 RESID 21 (E): N 119.095 119.095 119.891 -0.796 RESID 21 (E): HA 4.602 4.602 4.280 0.322 RESID 21 (E): CA 53.327 53.327 58.109 -4.782 RESID 21 (E): CB 28.049 28.049 30.190 -2.141 RESID 21 (E): H 8.454 8.454 8.652 -0.198 RESID 22 (G): N 107.727 107.727 108.793 -1.066 RESID 22 (G): CA 42.965 42.965 46.080 -3.115 RESID 22 (G): H 8.639 8.639 8.473 0.166 RESID 23 (H): N 113.019 113.019 115.584 -2.565 RESID 23 (H): HA 4.613 4.613 4.751 -0.138 RESID 23 (H): CA 52.409 52.409 54.584 -2.175 RESID 23 (H): CB 27.389 27.389 31.447 -4.058 RESID 23 (H): H 6.992 6.992 7.301 -0.309 RESID 24 (I): N 105.931 105.931 112.988 -7.057 RESID 24 (I): HA 4.313 4.313 4.324 -0.011 RESID 24 (I): CA 56.515 56.515 58.282 -1.767 RESID 24 (I): CB 38.320 38.320 41.421 -3.101 RESID 24 (I): H 7.578 7.578 7.949 -0.371 RESID 25 (A): N 122.665 122.665 125.252 -2.587 RESID 25 (A): HA 4.521 4.521 3.806 0.715 RESID 25 (A): CA 53.097 53.097 54.810 -1.713 RESID 25 (A): CB 16.460 16.460 17.977 -1.517 RESID 25 (A): H 8.944 8.944 8.412 0.532 RESID 26 (K): N 117.327 117.327 116.100 1.227 RESID 26 (K): HA 2.735 2.735 4.070 -1.335 RESID 26 (K): CA 55.268 55.268 58.932 -3.664 RESID 26 (K): CB 31.527 31.527 32.273 -0.746 RESID 26 (K): H 6.448 6.448 8.296 -1.848 RESID 27 (N): N 111.844 111.844 117.170 -5.326 RESID 27 (N): HA 4.844 4.844 4.712 0.132 RESID 27 (N): CA 48.766 48.766 53.048 -4.282 RESID 27 (N): CB 37.372 37.372 39.627 -2.255 RESID 27 (N): H 7.536 7.536 7.726 -0.190 RESID 28 (C): N 122.908 122.908 119.534 3.374 RESID 28 (C): HA 3.590 3.590 4.143 -0.553 RESID 28 (C): CA 58.923 58.923 59.586 -0.663 RESID 28 (C): CB 28.111 28.111 28.030 0.081 RESID 28 (C): H 7.195 7.195 7.782 -0.587 RESID 29 (R): N 129.416 129.416 125.346 4.070 RESID 29 (R): HA 4.446 4.446 4.475 -0.029 RESID 29 (R): CA 52.480 52.480 55.410 -2.930 RESID 29 (R): CB 27.564 27.564 30.324 -2.760 RESID 29 (R): H 8.885 8.885 8.405 0.480 RESID 30 (A): N 127.959 127.959 126.255 1.704 RESID 30 (A): HA 4.475 4.475 4.467 0.008 RESID 30 (A): CA 48.220 48.220 50.752 -2.532 RESID 30 (A): CB 15.112 15.112 18.306 -3.194 RESID 30 (A): H 8.744 8.744 7.569 1.175 RESID 31 (P): HA 4.238 4.238 4.448 -0.210 RESID 31 (P): CA 60.017 60.017 62.965 -2.947 RESID 31 (P): CB 28.726 28.726 32.564 -3.838 RESID 32 (R): N 123.635 123.635 122.411 1.224 RESID 32 (R): HA 4.391 4.391 4.698 -0.307 RESID 32 (R): CA 53.336 53.336 55.337 -2.001 RESID 32 (R): CB 27.689 27.689 31.434 -3.745 RESID 32 (R): H 8.740 8.740 8.435 0.305 RESID 33 (K): N 127.972 127.972 123.800 4.172 RESID 33 (K): HA 4.339 4.339 4.380 -0.041 RESID 33 (K): CA 53.372 53.372 56.604 -3.232 RESID 33 (K): CB 30.439 30.439 33.153 -2.713 RESID 33 (K): H 8.868 8.868 8.909 -0.041 RESID 34 (K): N 120.697 120.697 120.582 0.115 RESID 34 (K): HA 4.393 4.393 4.359 0.034 RESID 34 (K): CA 54.385 54.385 55.965 -1.580 RESID 34 (K): CB 30.651 30.651 32.483 -1.833 RESID 34 (K): H 8.300 8.300 8.587 -0.287 RESID 35 (G): N 109.787 109.787 105.726 4.061 RESID 35 (G): CA 40.646 40.646 44.632 -3.986 RESID 35 (G): H 8.518 8.518 7.338 1.180 RESID 36 (C): N 122.657 122.657 119.688 2.969 RESID 36 (C): HA 3.994 3.994 4.084 -0.090 RESID 36 (C): CA 57.328 57.328 58.590 -1.262 RESID 36 (C): CB 27.259 27.259 28.251 -0.992 RESID 36 (C): H 8.249 8.249 8.035 0.214 RESID 37 (W): N 132.646 132.646 125.789 6.857 RESID 37 (W): HA 4.763 4.763 4.587 0.176 RESID 37 (W): CA 54.955 54.955 57.547 -2.592 RESID 37 (W): CB 26.102 26.102 29.284 -3.182 RESID 37 (W): H 9.218 9.218 8.305 0.913 RESID 38 (K): N 121.676 121.676 119.144 2.532 RESID 38 (K): HA 4.200 4.200 4.012 0.188 RESID 38 (K): CA 55.916 55.916 58.960 -3.044 RESID 38 (K): CB 31.288 31.288 33.048 -1.760 RESID 38 (K): H 9.626 9.626 7.865 1.761 RESID 39 (C): N 117.746 117.746 112.318 5.428 RESID 39 (C): HA 4.929 4.929 4.862 0.067 RESID 39 (C): CA 56.058 56.058 57.297 -1.239 RESID 39 (C): CB 29.705 29.705 29.234 0.471 RESID 39 (C): H 8.612 8.612 7.806 0.806 RESID 40 (G): N 113.510 113.510 110.638 2.872 RESID 40 (G): CA 43.398 43.398 45.385 -1.987 RESID 40 (G): H 8.050 8.050 7.972 0.078 RESID 41 (K): N 121.911 121.911 121.338 0.573 RESID 41 (K): HA 4.296 4.296 4.503 -0.207 RESID 41 (K): CA 54.068 54.068 55.665 -1.597 RESID 41 (K): CB 30.765 30.765 33.460 -2.695 RESID 41 (K): H 8.340 8.340 7.536 0.804 RESID 42 (E): N 119.418 119.418 119.743 -0.325 RESID 42 (E): HA 4.116 4.116 4.198 -0.082 RESID 42 (E): CA 54.054 54.054 56.340 -2.285 RESID 42 (E): CB 27.786 27.786 30.322 -2.536 RESID 42 (E): H 8.501 8.501 8.520 -0.019 RESID 43 (G): N 107.782 107.782 108.604 -0.822 RESID 43 (G): CA 42.789 42.789 45.910 -3.121 RESID 43 (G): H 8.719 8.719 8.846 -0.127 RESID 44 (H): N 111.284 111.284 116.050 -4.766 RESID 44 (H): HA 4.587 4.587 4.715 -0.128 RESID 44 (H): CA 52.665 52.665 54.260 -1.595 RESID 44 (H): CB 27.416 27.416 30.459 -3.043 RESID 44 (H): H 6.810 6.810 7.712 -0.902 RESID 45 (Q): N 117.297 117.297 118.988 -1.691 RESID 45 (Q): HA 3.773 3.773 4.414 -0.641 RESID 45 (Q): CA 51.454 51.454 54.224 -2.770 RESID 45 (Q): CB 28.905 28.905 30.943 -2.038 RESID 45 (Q): H 8.781 8.781 8.560 0.221 RESID 46 (M): N 117.926 117.926 123.059 -5.133 RESID 46 (M): HA 4.820 4.820 4.302 0.518 RESID 46 (M): CA 57.542 57.542 58.285 -0.743 RESID 46 (M): CB 29.549 29.549 32.154 -2.605 RESID 46 (M): H 9.008 9.008 8.683 0.325 RESID 47 (K): N 117.631 117.631 116.980 0.651 RESID 47 (K): HA 3.448 3.448 4.151 -0.703 RESID 47 (K): CA 54.988 54.988 58.179 -3.191 RESID 47 (K): CB 28.285 28.285 31.633 -3.348 RESID 47 (K): H 6.430 6.430 8.024 -1.594 RESID 48 (D): N 117.363 117.363 119.308 -1.945 RESID 48 (D): HA 4.780 4.780 4.709 0.071 RESID 48 (D): CA 50.600 50.600 54.609 -4.010 RESID 48 (D): CB 40.029 40.029 41.629 -1.600 RESID 48 (D): H 7.560 7.560 7.931 -0.371 RESID 49 (C): N 122.910 122.910 118.686 4.224 RESID 49 (C): HA 3.682 3.682 4.666 -0.984 RESID 49 (C): CA 59.557 59.557 57.961 1.596 RESID 49 (C): CB 28.040 28.040 29.287 -1.247 RESID 49 (C): H 7.091 7.091 7.639 -0.548 RESID 50 (T): N 119.675 119.675 120.684 -1.009 RESID 50 (T): HA 4.293 4.293 4.223 0.070 RESID 50 (T): CA 58.855 58.855 63.729 -4.874 RESID 50 (T): CB 66.355 66.355 69.180 -2.825 RESID 50 (T): H 8.139 8.139 8.537 -0.398 RESID 51 (E): N 124.935 124.935 120.767 4.168 RESID 51 (E): HA 4.164 4.164 4.463 -0.299 RESID 51 (E): CA 54.061 54.061 55.478 -1.417 RESID 51 (E): CB 27.130 27.130 31.485 -4.354 RESID 51 (E): H 8.551 8.551 7.936 0.615 RESID 52 (R): N 122.624 122.624 120.700 1.924 RESID 52 (R): HA 4.248 4.248 4.287 -0.039 RESID 52 (R): CA 53.402 53.402 56.352 -2.950 RESID 52 (R): CB 28.028 28.028 30.820 -2.792 RESID 52 (R): H 8.287 8.287 8.518 -0.231 RESID 53 (Q): N 121.647 121.647 121.170 0.477 RESID 53 (Q): HA 4.248 4.248 4.398 -0.150 RESID 53 (Q): CA 52.946 52.946 55.650 -2.704 RESID 53 (Q): CB 26.794 26.794 29.148 -2.354 RESID 53 (Q): H 8.381 8.381 8.603 -0.222 RESID 54 (A): N 125.878 125.878 123.700 2.178 RESID 54 (A): HA 4.296 4.296 4.344 -0.048 RESID 54 (A): CA 49.575 49.575 52.653 -3.078 RESID 54 (A): CB 16.704 16.704 17.510 -0.806 RESID 54 (A): H 8.338 8.338 8.580 -0.242 N HA C CA CB H RESID 3 (K): 0.443 0.116 ----- -3.424 -2.431 -0.408 RESID 4 (G): 2.857 ----- ----- -1.680 ----- 0.315 RESID 5 (N): -0.128 -0.018 ----- -2.832 -2.938 0.112 RESID 6 (F): 0.053 -0.383 ----- -1.676 -5.142 -0.065 RESID 7 (R): 1.439 -0.134 ----- -3.459 -1.745 -0.619 RESID 8 (N): 2.168 -0.087 ----- -4.343 -1.446 -0.795 RESID 9 (Q): 2.770 -0.235 ----- -2.374 -4.658 0.298 RESID 10 (R): -0.634 -0.115 ----- -2.443 -1.285 0.205 RESID 11 (K): 2.778 0.323 ----- -5.040 -0.914 -0.038 RESID 12 (T): -0.461 -0.030 ----- -5.155 -2.708 0.158 RESID 13 (V): 2.538 -0.495 ----- -1.339 -4.116 0.157 RESID 14 (K): -2.751 -0.091 ----- -3.034 -3.694 -0.178 RESID 15 (C): 4.287 0.000 ----- -2.049 -0.819 -0.110 RESID 16 (F): 5.387 0.265 ----- -2.189 -1.688 0.891 RESID 17 (N): 0.611 -0.486 ----- -2.113 -2.691 1.654 RESID 18 (C): 2.016 -0.067 ----- -2.708 1.508 0.943 RESID 19 (G): 2.177 ----- ----- -1.611 ----- -0.553 RESID 20 (K): -0.202 -0.063 ----- -2.192 -2.912 0.866 RESID 21 (E): -0.796 0.322 ----- -4.782 -2.141 -0.198 RESID 22 (G): -1.066 ----- ----- -3.115 ----- 0.166 RESID 23 (H): -2.565 -0.138 ----- -2.175 -4.058 -0.309 RESID 24 (I): -7.057 -0.011 ----- -1.767 -3.101 -0.371 RESID 25 (A): -2.587 0.715 ----- -1.713 -1.517 0.532 RESID 26 (K): 1.227 -1.335 ----- -3.664 -0.746 -1.848 RESID 27 (N): -5.326 0.132 ----- -4.282 -2.255 -0.190 RESID 28 (C): 3.374 -0.553 ----- -0.663 0.081 -0.587 RESID 29 (R): 4.070 -0.029 ----- -2.930 -2.760 0.480 RESID 30 (A): 1.704 0.008 ----- -2.532 -3.194 1.175 RESID 31 (P): ----- -0.210 ----- -2.947 -3.838 ----- RESID 32 (R): 1.224 -0.307 ----- -2.001 -3.745 0.305 RESID 33 (K): 4.172 -0.041 ----- -3.232 -2.713 -0.041 RESID 34 (K): 0.115 0.034 ----- -1.580 -1.833 -0.287 RESID 35 (G): 4.061 ----- ----- -3.986 ----- 1.180 RESID 36 (C): 2.969 -0.090 ----- -1.262 -0.992 0.214 RESID 37 (W): 6.857 0.176 ----- -2.592 -3.182 0.913 RESID 38 (K): 2.532 0.188 ----- -3.044 -1.760 1.761 RESID 39 (C): 5.428 0.067 ----- -1.239 0.471 0.806 RESID 40 (G): 2.872 ----- ----- -1.987 ----- 0.078 RESID 41 (K): 0.573 -0.207 ----- -1.597 -2.695 0.804 RESID 42 (E): -0.325 -0.082 ----- -2.285 -2.536 -0.019 RESID 43 (G): -0.822 ----- ----- -3.121 ----- -0.127 RESID 44 (H): -4.766 -0.128 ----- -1.595 -3.043 -0.902 RESID 45 (Q): -1.691 -0.641 ----- -2.770 -2.038 0.221 RESID 46 (M): -5.133 0.518 ----- -0.743 -2.605 0.325 RESID 47 (K): 0.651 -0.703 ----- -3.191 -3.348 -1.594 RESID 48 (D): -1.945 0.071 ----- -4.010 -1.600 -0.371 RESID 49 (C): 4.224 -0.984 ----- 1.596 -1.247 -0.548 RESID 50 (T): -1.009 0.070 ----- -4.874 -2.825 -0.398 RESID 51 (E): 4.168 -0.299 ----- -1.417 -4.354 0.615 RESID 52 (R): 1.924 -0.039 ----- -2.950 -2.792 -0.231 RESID 53 (Q): 0.477 -0.150 ----- -2.704 -2.354 -0.222 RESID 54 (A): 2.178 -0.048 ----- -3.078 -0.806 -0.242 DATA CS_STAT_INFO N RMS: 3.053 ppm Count: 52 Average Difference: -0.952 +/- 2.929 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 59 Average Difference: 0.046 +/- 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: 2.855 ppm Count: 53 Average Difference: 2.584 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 2.679 ppm Count: 47 Average Difference: 2.338 +/- 1.323 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 52 Average Difference: -0.077 +/- 0.689 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.073 125.073 125.488 -0.415 RESID 2 (Q): HA 4.309 4.309 4.605 -0.296 RESID 2 (Q): CA 52.755 52.755 54.716 -1.961 RESID 2 (Q): CB 26.728 26.728 31.641 -4.913 RESID 2 (Q): H 8.503 8.503 8.203 0.300 RESID 3 (K): N 123.202 123.202 119.496 3.706 RESID 3 (K): HA 4.271 4.271 4.078 0.193 RESID 3 (K): CA 53.658 53.658 57.695 -4.037 RESID 3 (K): CB 30.442 30.442 32.556 -2.114 RESID 3 (K): H 8.414 8.414 8.457 -0.043 RESID 4 (G): N 109.574 109.574 109.101 0.473 RESID 4 (G): CA 42.455 42.455 45.554 -3.099 RESID 4 (G): H 8.394 8.394 8.963 -0.569 RESID 5 (N): N 118.311 118.311 117.793 0.518 RESID 5 (N): HA 4.625 4.625 4.467 0.158 RESID 5 (N): CA 50.146 50.146 53.012 -2.866 RESID 5 (N): CB 36.059 36.059 38.929 -2.870 RESID 5 (N): H 8.240 8.240 7.445 0.795 RESID 6 (F): N 120.460 120.460 121.609 -1.149 RESID 6 (F): HA 4.541 4.541 4.555 -0.014 RESID 6 (F): CA 55.112 55.112 57.427 -2.315 RESID 6 (F): CB 36.457 36.457 38.808 -2.351 RESID 6 (F): H 8.164 8.164 7.468 0.696 RESID 7 (R): N 121.606 121.606 119.130 2.476 RESID 7 (R): HA 4.193 4.193 4.278 -0.085 RESID 7 (R): CA 53.586 53.586 56.646 -3.060 RESID 7 (R): CB 27.788 27.788 28.726 -0.938 RESID 7 (R): H 8.184 8.184 8.768 -0.584 RESID 8 (N): N 118.773 118.773 115.540 3.233 RESID 8 (N): HA 4.570 4.570 4.608 -0.038 RESID 8 (N): CA 50.518 50.518 54.994 -4.476 RESID 8 (N): CB 35.894 35.894 37.779 -1.885 RESID 8 (N): H 8.294 8.294 8.729 -0.435 RESID 9 (Q): N 120.522 120.522 116.674 3.848 RESID 9 (Q): HA 4.245 4.245 4.563 -0.318 RESID 9 (Q): CA 53.202 53.202 56.552 -3.350 RESID 9 (Q): CB 26.688 26.688 30.193 -3.505 RESID 9 (Q): H 8.218 8.218 8.196 0.022 RESID 10 (R): N 121.826 121.826 119.379 2.447 RESID 10 (R): HA 4.244 4.244 4.532 -0.288 RESID 10 (R): CA 53.208 53.208 56.916 -3.708 RESID 10 (R): CB 27.939 27.939 31.969 -4.030 RESID 10 (R): H 8.273 8.273 8.432 -0.159 RESID 11 (K): N 122.737 122.737 119.252 3.485 RESID 11 (K): HA 4.263 4.263 4.392 -0.129 RESID 11 (K): CA 53.578 53.578 57.520 -3.942 RESID 11 (K): CB 30.323 30.323 33.516 -3.193 RESID 11 (K): H 8.299 8.299 8.220 0.079 RESID 12 (T): N 116.442 116.442 111.358 5.084 RESID 12 (T): HA 4.254 4.254 4.606 -0.352 RESID 12 (T): CA 58.726 58.726 60.361 -1.635 RESID 12 (T): CB 66.915 66.915 71.526 -4.611 RESID 12 (T): H 8.088 8.088 7.816 0.272 RESID 13 (V): N 122.626 122.626 118.232 4.394 RESID 13 (V): HA 4.021 4.021 4.560 -0.539 RESID 13 (V): CA 58.497 58.497 61.093 -2.596 RESID 13 (V): CB 30.485 30.485 35.595 -5.110 RESID 13 (V): H 8.209 8.209 8.192 0.017 RESID 14 (K): N 123.504 123.504 126.566 -3.062 RESID 14 (K): HA 4.412 4.412 4.602 -0.190 RESID 14 (K): CA 51.599 51.599 54.716 -3.117 RESID 14 (K): CB 31.540 31.540 35.497 -3.957 RESID 14 (K): H 8.012 8.012 8.241 -0.229 RESID 15 (C): N 129.731 129.731 126.261 3.470 RESID 15 (C): HA 4.215 4.215 4.146 0.069 RESID 15 (C): CA 56.967 56.967 58.804 -1.837 RESID 15 (C): CB 27.829 27.829 27.820 0.009 RESID 15 (C): H 8.256 8.256 8.455 -0.199 RESID 16 (F): N 128.836 128.836 124.724 4.112 RESID 16 (F): HA 4.615 4.615 4.403 0.212 RESID 16 (F): CA 56.137 56.137 57.912 -1.775 RESID 16 (F): CB 37.103 37.103 38.555 -1.452 RESID 16 (F): H 9.299 9.299 8.450 0.849 RESID 17 (N): N 118.280 118.280 119.086 -0.806 RESID 17 (N): HA 3.816 3.816 4.228 -0.412 RESID 17 (N): CA 53.075 53.075 55.809 -2.734 RESID 17 (N): CB 36.212 36.212 38.470 -2.258 RESID 17 (N): H 9.156 9.156 7.589 1.567 RESID 18 (C): N 116.876 116.876 113.360 3.516 RESID 18 (C): HA 4.696 4.696 4.563 0.133 RESID 18 (C): CA 56.126 56.126 58.248 -2.122 RESID 18 (C): CB 29.066 29.066 27.694 1.372 RESID 18 (C): H 8.489 8.489 7.467 1.022 RESID 19 (G): N 112.394 112.394 108.414 3.980 RESID 19 (G): CA 43.589 43.589 45.408 -1.819 RESID 19 (G): H 7.703 7.703 8.318 -0.615 RESID 20 (K): N 120.951 120.951 121.954 -1.003 RESID 20 (K): HA 4.364 4.364 4.487 -0.123 RESID 20 (K): CA 53.066 53.066 55.053 -1.987 RESID 20 (K): CB 30.653 30.653 33.325 -2.672 RESID 20 (K): H 8.162 8.162 7.430 0.732 RESID 21 (E): N 119.095 119.095 120.640 -1.545 RESID 21 (E): HA 4.602 4.602 4.260 0.342 RESID 21 (E): CA 53.327 53.327 58.415 -5.088 RESID 21 (E): CB 28.049 28.049 30.173 -2.124 RESID 21 (E): H 8.454 8.454 8.720 -0.266 RESID 22 (G): N 107.727 107.727 108.726 -0.999 RESID 22 (G): CA 42.965 42.965 45.967 -3.002 RESID 22 (G): H 8.639 8.639 8.467 0.172 RESID 23 (H): N 113.019 113.019 115.722 -2.703 RESID 23 (H): HA 4.613 4.613 4.743 -0.130 RESID 23 (H): CA 52.409 52.409 54.640 -2.231 RESID 23 (H): CB 27.389 27.389 31.367 -3.978 RESID 23 (H): H 6.992 6.992 7.320 -0.328 RESID 24 (I): N 105.931 105.931 112.612 -6.681 RESID 24 (I): HA 4.313 4.313 4.346 -0.033 RESID 24 (I): CA 56.515 56.515 58.265 -1.750 RESID 24 (I): CB 38.320 38.320 41.492 -3.172 RESID 24 (I): H 7.578 7.578 8.008 -0.430 RESID 25 (A): N 122.665 122.665 125.454 -2.789 RESID 25 (A): HA 4.521 4.521 3.816 0.705 RESID 25 (A): CA 53.097 53.097 54.792 -1.695 RESID 25 (A): CB 16.460 16.460 17.919 -1.459 RESID 25 (A): H 8.944 8.944 8.413 0.531 RESID 26 (K): N 117.327 117.327 116.309 1.018 RESID 26 (K): HA 2.735 2.735 4.065 -1.330 RESID 26 (K): CA 55.268 55.268 59.066 -3.798 RESID 26 (K): CB 31.527 31.527 32.272 -0.745 RESID 26 (K): H 6.448 6.448 8.300 -1.852 RESID 27 (N): N 111.844 111.844 117.306 -5.462 RESID 27 (N): HA 4.844 4.844 4.681 0.163 RESID 27 (N): CA 48.766 48.766 53.349 -4.583 RESID 27 (N): CB 37.372 37.372 39.409 -2.037 RESID 27 (N): H 7.536 7.536 7.691 -0.155 RESID 28 (C): N 122.908 122.908 120.184 2.724 RESID 28 (C): HA 3.590 3.590 4.118 -0.528 RESID 28 (C): CA 58.923 58.923 60.163 -1.240 RESID 28 (C): CB 28.111 28.111 27.799 0.312 RESID 28 (C): H 7.195 7.195 7.899 -0.704 RESID 29 (R): N 129.416 129.416 125.067 4.349 RESID 29 (R): HA 4.446 4.446 4.509 -0.063 RESID 29 (R): CA 52.480 52.480 55.457 -2.977 RESID 29 (R): CB 27.564 27.564 29.999 -2.435 RESID 29 (R): H 8.885 8.885 8.531 0.354 RESID 30 (A): N 127.959 127.959 125.687 2.272 RESID 30 (A): HA 4.475 4.475 4.465 0.010 RESID 30 (A): CA 48.220 48.220 50.734 -2.514 RESID 30 (A): CB 15.112 15.112 18.522 -3.410 RESID 30 (A): H 8.744 8.744 7.458 1.286 RESID 31 (P): HA 4.238 4.238 4.437 -0.199 RESID 31 (P): CA 60.017 60.017 63.028 -3.011 RESID 31 (P): CB 28.726 28.726 32.531 -3.805 RESID 32 (R): N 123.635 123.635 122.213 1.422 RESID 32 (R): HA 4.391 4.391 4.690 -0.299 RESID 32 (R): CA 53.336 53.336 55.370 -2.034 RESID 32 (R): CB 27.689 27.689 31.880 -4.191 RESID 32 (R): H 8.740 8.740 8.433 0.307 RESID 33 (K): N 127.972 127.972 123.850 4.122 RESID 33 (K): HA 4.339 4.339 4.368 -0.029 RESID 33 (K): CA 53.372 53.372 56.621 -3.249 RESID 33 (K): CB 30.439 30.439 33.174 -2.735 RESID 33 (K): H 8.868 8.868 8.910 -0.042 RESID 34 (K): N 120.697 120.697 121.289 -0.592 RESID 34 (K): HA 4.393 4.393 4.310 0.083 RESID 34 (K): CA 54.385 54.385 56.042 -1.657 RESID 34 (K): CB 30.651 30.651 32.344 -1.693 RESID 34 (K): H 8.300 8.300 8.599 -0.299 RESID 35 (G): N 109.787 109.787 105.257 4.530 RESID 35 (G): CA 40.646 40.646 44.540 -3.894 RESID 35 (G): H 8.518 8.518 7.322 1.196 RESID 36 (C): N 122.657 122.657 119.967 2.690 RESID 36 (C): HA 3.994 3.994 4.090 -0.096 RESID 36 (C): CA 57.328 57.328 58.531 -1.203 RESID 36 (C): CB 27.259 27.259 28.142 -0.883 RESID 36 (C): H 8.249 8.249 8.015 0.234 RESID 37 (W): N 132.646 132.646 126.589 6.057 RESID 37 (W): HA 4.763 4.763 4.512 0.251 RESID 37 (W): CA 54.955 54.955 57.889 -2.934 RESID 37 (W): CB 26.102 26.102 29.069 -2.967 RESID 37 (W): H 9.218 9.218 8.408 0.810 RESID 38 (K): N 121.676 121.676 119.608 2.068 RESID 38 (K): HA 4.200 4.200 4.031 0.169 RESID 38 (K): CA 55.916 55.916 58.997 -3.081 RESID 38 (K): CB 31.288 31.288 32.933 -1.645 RESID 38 (K): H 9.626 9.626 7.848 1.778 RESID 39 (C): N 117.746 117.746 111.840 5.906 RESID 39 (C): HA 4.929 4.929 4.802 0.127 RESID 39 (C): CA 56.058 56.058 57.531 -1.473 RESID 39 (C): CB 29.705 29.705 29.421 0.284 RESID 39 (C): H 8.612 8.612 7.693 0.919 RESID 40 (G): N 113.510 113.510 111.246 2.264 RESID 40 (G): CA 43.398 43.398 45.477 -2.079 RESID 40 (G): H 8.050 8.050 7.977 0.073 RESID 41 (K): N 121.911 121.911 121.451 0.460 RESID 41 (K): HA 4.296 4.296 4.431 -0.135 RESID 41 (K): CA 54.068 54.068 55.804 -1.736 RESID 41 (K): CB 30.765 30.765 33.208 -2.443 RESID 41 (K): H 8.340 8.340 7.493 0.847 RESID 42 (E): N 119.418 119.418 120.102 -0.684 RESID 42 (E): HA 4.116 4.116 4.292 -0.176 RESID 42 (E): CA 54.054 54.054 56.385 -2.330 RESID 42 (E): CB 27.786 27.786 30.467 -2.681 RESID 42 (E): H 8.501 8.501 8.477 0.024 RESID 43 (G): N 107.782 107.782 108.225 -0.443 RESID 43 (G): CA 42.789 42.789 45.931 -3.142 RESID 43 (G): H 8.719 8.719 8.856 -0.137 RESID 44 (H): N 111.284 111.284 116.110 -4.826 RESID 44 (H): HA 4.587 4.587 4.712 -0.125 RESID 44 (H): CA 52.665 52.665 54.175 -1.510 RESID 44 (H): CB 27.416 27.416 30.600 -3.184 RESID 44 (H): H 6.810 6.810 7.714 -0.904 RESID 45 (Q): N 117.297 117.297 119.153 -1.856 RESID 45 (Q): HA 3.773 3.773 4.399 -0.626 RESID 45 (Q): CA 51.454 51.454 54.147 -2.693 RESID 45 (Q): CB 28.905 28.905 30.733 -1.828 RESID 45 (Q): H 8.781 8.781 8.632 0.149 RESID 46 (M): N 117.926 117.926 122.887 -4.961 RESID 46 (M): HA 4.820 4.820 4.336 0.484 RESID 46 (M): CA 57.542 57.542 58.010 -0.468 RESID 46 (M): CB 29.549 29.549 32.256 -2.707 RESID 46 (M): H 9.008 9.008 8.640 0.368 RESID 47 (K): N 117.631 117.631 116.626 1.005 RESID 47 (K): HA 3.448 3.448 4.183 -0.735 RESID 47 (K): CA 54.988 54.988 58.054 -3.066 RESID 47 (K): CB 28.285 28.285 31.911 -3.626 RESID 47 (K): H 6.430 6.430 7.891 -1.461 RESID 48 (D): N 117.363 117.363 119.639 -2.276 RESID 48 (D): HA 4.780 4.780 4.657 0.123 RESID 48 (D): CA 50.600 50.600 54.842 -4.242 RESID 48 (D): CB 40.029 40.029 41.637 -1.608 RESID 48 (D): H 7.560 7.560 7.946 -0.386 RESID 49 (C): N 122.910 122.910 118.471 4.439 RESID 49 (C): HA 3.682 3.682 4.581 -0.899 RESID 49 (C): CA 59.557 59.557 58.258 1.298 RESID 49 (C): CB 28.040 28.040 29.143 -1.103 RESID 49 (C): H 7.091 7.091 7.434 -0.343 RESID 50 (T): N 119.675 119.675 120.675 -1.000 RESID 50 (T): HA 4.293 4.293 4.259 0.034 RESID 50 (T): CA 58.855 58.855 63.405 -4.550 RESID 50 (T): CB 66.355 66.355 69.003 -2.648 RESID 50 (T): H 8.139 8.139 8.586 -0.447 RESID 51 (E): N 124.935 124.935 122.078 2.857 RESID 51 (E): HA 4.164 4.164 4.327 -0.163 RESID 51 (E): CA 54.061 54.061 56.115 -2.054 RESID 51 (E): CB 27.130 27.130 30.375 -3.245 RESID 51 (E): H 8.551 8.551 8.435 0.116 RESID 52 (R): N 122.624 122.624 121.320 1.304 RESID 52 (R): HA 4.248 4.248 4.586 -0.338 RESID 52 (R): CA 53.402 53.402 54.747 -1.345 RESID 52 (R): CB 28.028 28.028 31.520 -3.491 RESID 52 (R): H 8.287 8.287 8.482 -0.195 RESID 53 (Q): N 121.647 121.647 119.407 2.240 RESID 53 (Q): HA 4.248 4.248 4.109 0.139 RESID 53 (Q): CA 52.946 52.946 57.352 -4.406 RESID 53 (Q): CB 26.794 26.794 29.495 -2.701 RESID 53 (Q): H 8.381 8.381 8.457 -0.076 RESID 54 (A): N 125.878 125.878 117.807 8.071 RESID 54 (A): HA 4.296 4.296 4.432 -0.136 RESID 54 (A): CA 49.575 49.575 51.382 -1.807 RESID 54 (A): CB 16.704 16.704 21.053 -4.349 RESID 54 (A): H 8.338 8.338 7.708 0.630 N HA C CA CB H RESID 3 (K): 3.706 0.193 ----- -4.037 -2.114 -0.043 RESID 4 (G): 0.473 ----- ----- -3.099 ----- -0.569 RESID 5 (N): 0.518 0.158 ----- -2.866 -2.870 0.795 RESID 6 (F): -1.149 -0.014 ----- -2.315 -2.351 0.696 RESID 7 (R): 2.476 -0.085 ----- -3.060 -0.938 -0.584 RESID 8 (N): 3.233 -0.038 ----- -4.476 -1.885 -0.435 RESID 9 (Q): 3.848 -0.318 ----- -3.350 -3.505 0.022 RESID 10 (R): 2.447 -0.288 ----- -3.708 -4.030 -0.159 RESID 11 (K): 3.485 -0.129 ----- -3.942 -3.193 0.079 RESID 12 (T): 5.084 -0.352 ----- -1.635 -4.611 0.272 RESID 13 (V): 4.394 -0.539 ----- -2.596 -5.110 0.017 RESID 14 (K): -3.062 -0.190 ----- -3.117 -3.957 -0.229 RESID 15 (C): 3.470 0.069 ----- -1.837 0.009 -0.199 RESID 16 (F): 4.112 0.212 ----- -1.775 -1.452 0.849 RESID 17 (N): -0.806 -0.412 ----- -2.734 -2.258 1.567 RESID 18 (C): 3.516 0.133 ----- -2.122 1.372 1.022 RESID 19 (G): 3.980 ----- ----- -1.819 ----- -0.615 RESID 20 (K): -1.003 -0.123 ----- -1.987 -2.672 0.732 RESID 21 (E): -1.545 0.342 ----- -5.088 -2.124 -0.266 RESID 22 (G): -0.999 ----- ----- -3.002 ----- 0.172 RESID 23 (H): -2.703 -0.130 ----- -2.231 -3.978 -0.328 RESID 24 (I): -6.681 -0.033 ----- -1.750 -3.172 -0.430 RESID 25 (A): -2.789 0.705 ----- -1.695 -1.459 0.531 RESID 26 (K): 1.018 -1.330 ----- -3.798 -0.745 -1.852 RESID 27 (N): -5.462 0.163 ----- -4.583 -2.037 -0.155 RESID 28 (C): 2.724 -0.528 ----- -1.240 0.312 -0.704 RESID 29 (R): 4.349 -0.063 ----- -2.977 -2.435 0.354 RESID 30 (A): 2.272 0.010 ----- -2.514 -3.410 1.286 RESID 31 (P): ----- -0.199 ----- -3.011 -3.805 ----- RESID 32 (R): 1.422 -0.299 ----- -2.034 -4.191 0.307 RESID 33 (K): 4.122 -0.029 ----- -3.249 -2.735 -0.042 RESID 34 (K): -0.592 0.083 ----- -1.657 -1.693 -0.299 RESID 35 (G): 4.530 ----- ----- -3.894 ----- 1.196 RESID 36 (C): 2.690 -0.096 ----- -1.203 -0.883 0.234 RESID 37 (W): 6.057 0.251 ----- -2.934 -2.967 0.810 RESID 38 (K): 2.068 0.169 ----- -3.081 -1.645 1.778 RESID 39 (C): 5.906 0.127 ----- -1.473 0.284 0.919 RESID 40 (G): 2.264 ----- ----- -2.079 ----- 0.073 RESID 41 (K): 0.460 -0.135 ----- -1.736 -2.443 0.847 RESID 42 (E): -0.684 -0.176 ----- -2.330 -2.681 0.024 RESID 43 (G): -0.443 ----- ----- -3.142 ----- -0.137 RESID 44 (H): -4.826 -0.125 ----- -1.510 -3.184 -0.904 RESID 45 (Q): -1.856 -0.626 ----- -2.693 -1.828 0.149 RESID 46 (M): -4.961 0.484 ----- -0.468 -2.707 0.368 RESID 47 (K): 1.005 -0.735 ----- -3.066 -3.626 -1.461 RESID 48 (D): -2.276 0.123 ----- -4.242 -1.608 -0.386 RESID 49 (C): 4.439 -0.899 ----- 1.298 -1.103 -0.343 RESID 50 (T): -1.000 0.034 ----- -4.550 -2.648 -0.447 RESID 51 (E): 2.857 -0.163 ----- -2.054 -3.245 0.116 RESID 52 (R): 1.304 -0.338 ----- -1.345 -3.491 -0.195 RESID 53 (Q): 2.240 0.139 ----- -4.406 -2.701 -0.076 RESID 54 (A): 8.071 -0.136 ----- -1.807 -4.349 0.630 DATA CS_STAT_INFO N RMS: 3.372 ppm Count: 52 Average Difference: -1.179 +/- 3.190 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 59 Average Difference: 0.058 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.850 ppm Count: 53 Average Difference: 2.603 +/- 1.170 ppm DATA CS_STAT_INFO CB RMS: 2.848 ppm Count: 47 Average Difference: 2.485 +/- 1.408 ppm DATA CS_STAT_INFO HN RMS: 0.692 ppm Count: 52 Average Difference: -0.102 +/- 0.691 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.073 125.073 124.457 0.616 RESID 2 (Q): HA 4.309 4.309 4.897 -0.588 RESID 2 (Q): CA 52.755 52.755 54.541 -1.786 RESID 2 (Q): CB 26.728 26.728 31.082 -4.354 RESID 2 (Q): H 8.503 8.503 8.415 0.088 RESID 3 (K): N 123.202 123.202 123.828 -0.626 RESID 3 (K): HA 4.271 4.271 4.317 -0.046 RESID 3 (K): CA 53.658 53.658 55.861 -2.203 RESID 3 (K): CB 30.442 30.442 31.211 -0.769 RESID 3 (K): H 8.414 8.414 8.993 -0.579 RESID 4 (G): N 109.574 109.574 111.528 -1.954 RESID 4 (G): CA 42.455 42.455 46.458 -4.003 RESID 4 (G): H 8.394 8.394 8.317 0.077 RESID 5 (N): N 118.311 118.311 122.073 -3.762 RESID 5 (N): HA 4.625 4.625 4.468 0.157 RESID 5 (N): CA 50.146 50.146 53.856 -3.710 RESID 5 (N): CB 36.059 36.059 38.531 -2.472 RESID 5 (N): H 8.240 8.240 8.360 -0.120 RESID 6 (F): N 120.460 120.460 118.120 2.340 RESID 6 (F): HA 4.541 4.541 4.712 -0.171 RESID 6 (F): CA 55.112 55.112 56.610 -1.498 RESID 6 (F): CB 36.457 36.457 40.243 -3.786 RESID 6 (F): H 8.164 8.164 7.399 0.765 RESID 7 (R): N 121.606 121.606 121.131 0.475 RESID 7 (R): HA 4.193 4.193 4.438 -0.245 RESID 7 (R): CA 53.586 53.586 55.202 -1.616 RESID 7 (R): CB 27.788 27.788 31.277 -3.489 RESID 7 (R): H 8.184 8.184 8.788 -0.604 RESID 8 (N): N 118.773 118.773 123.185 -4.412 RESID 8 (N): HA 4.570 4.570 4.643 -0.073 RESID 8 (N): CA 50.518 50.518 52.968 -2.450 RESID 8 (N): CB 35.894 35.894 36.713 -0.819 RESID 8 (N): H 8.294 8.294 9.079 -0.785 RESID 9 (Q): N 120.522 120.522 112.715 7.807 RESID 9 (Q): HA 4.245 4.245 3.978 0.267 RESID 9 (Q): CA 53.202 53.202 57.416 -4.214 RESID 9 (Q): CB 26.688 26.688 26.636 0.052 RESID 9 (Q): H 8.218 8.218 8.101 0.117 RESID 10 (R): N 121.826 121.826 121.134 0.692 RESID 10 (R): HA 4.244 4.244 4.247 -0.003 RESID 10 (R): CA 53.208 53.208 56.628 -3.420 RESID 10 (R): CB 27.939 27.939 30.118 -2.179 RESID 10 (R): H 8.273 8.273 7.999 0.274 RESID 11 (K): N 122.737 122.737 124.042 -1.305 RESID 11 (K): HA 4.263 4.263 4.045 0.218 RESID 11 (K): CA 53.578 53.578 58.468 -4.890 RESID 11 (K): CB 30.323 30.323 31.838 -1.515 RESID 11 (K): H 8.299 8.299 8.811 -0.512 RESID 12 (T): N 116.442 116.442 113.726 2.716 RESID 12 (T): HA 4.254 4.254 4.620 -0.366 RESID 12 (T): CA 58.726 58.726 61.178 -2.452 RESID 12 (T): CB 66.915 66.915 72.466 -5.551 RESID 12 (T): H 8.088 8.088 7.742 0.346 RESID 13 (V): N 122.626 122.626 120.569 2.057 RESID 13 (V): HA 4.021 4.021 4.593 -0.572 RESID 13 (V): CA 58.497 58.497 60.145 -1.648 RESID 13 (V): CB 30.485 30.485 35.837 -5.352 RESID 13 (V): H 8.209 8.209 8.382 -0.173 RESID 14 (K): N 123.504 123.504 126.459 -2.955 RESID 14 (K): HA 4.412 4.412 4.713 -0.300 RESID 14 (K): CA 51.599 51.599 54.293 -2.694 RESID 14 (K): CB 31.540 31.540 35.611 -4.071 RESID 14 (K): H 8.012 8.012 7.948 0.064 RESID 15 (C): N 129.731 129.731 126.323 3.408 RESID 15 (C): HA 4.215 4.215 4.160 0.055 RESID 15 (C): CA 56.967 56.967 58.883 -1.916 RESID 15 (C): CB 27.829 27.829 28.464 -0.635 RESID 15 (C): H 8.256 8.256 8.530 -0.274 RESID 16 (F): N 128.836 128.836 123.335 5.501 RESID 16 (F): HA 4.615 4.615 3.502 1.113 RESID 16 (F): CA 56.137 56.137 57.667 -1.530 RESID 16 (F): CB 37.103 37.103 38.306 -1.202 RESID 16 (F): H 9.299 9.299 8.179 1.120 RESID 17 (N): N 118.280 118.280 118.122 0.158 RESID 17 (N): HA 3.816 3.816 3.887 -0.071 RESID 17 (N): CA 53.075 53.075 55.553 -2.478 RESID 17 (N): CB 36.212 36.212 38.505 -2.293 RESID 17 (N): H 9.156 9.156 7.306 1.850 RESID 18 (C): N 116.876 116.876 114.494 2.382 RESID 18 (C): HA 4.696 4.696 4.658 0.038 RESID 18 (C): CA 56.126 56.126 58.435 -2.309 RESID 18 (C): CB 29.066 29.066 27.927 1.139 RESID 18 (C): H 8.489 8.489 7.452 1.037 RESID 19 (G): N 112.394 112.394 109.962 2.432 RESID 19 (G): CA 43.589 43.589 45.476 -1.887 RESID 19 (G): H 7.703 7.703 8.098 -0.395 RESID 20 (K): N 120.951 120.951 122.054 -1.103 RESID 20 (K): HA 4.364 4.364 4.492 -0.128 RESID 20 (K): CA 53.066 53.066 55.464 -2.398 RESID 20 (K): CB 30.653 30.653 33.285 -2.632 RESID 20 (K): H 8.162 8.162 7.493 0.669 RESID 21 (E): N 119.095 119.095 120.145 -1.050 RESID 21 (E): HA 4.602 4.602 4.460 0.142 RESID 21 (E): CA 53.327 53.327 58.222 -4.895 RESID 21 (E): CB 28.049 28.049 30.338 -2.289 RESID 21 (E): H 8.454 8.454 8.702 -0.248 RESID 22 (G): N 107.727 107.727 108.659 -0.932 RESID 22 (G): CA 42.965 42.965 46.144 -3.179 RESID 22 (G): H 8.639 8.639 8.473 0.166 RESID 23 (H): N 113.019 113.019 115.932 -2.913 RESID 23 (H): HA 4.613 4.613 4.778 -0.165 RESID 23 (H): CA 52.409 52.409 54.528 -2.119 RESID 23 (H): CB 27.389 27.389 31.542 -4.153 RESID 23 (H): H 6.992 6.992 7.352 -0.360 RESID 24 (I): N 105.931 105.931 112.605 -6.674 RESID 24 (I): HA 4.313 4.313 4.312 0.001 RESID 24 (I): CA 56.515 56.515 58.234 -1.719 RESID 24 (I): CB 38.320 38.320 41.459 -3.139 RESID 24 (I): H 7.578 7.578 7.983 -0.405 RESID 25 (A): N 122.665 122.665 125.206 -2.541 RESID 25 (A): HA 4.521 4.521 3.805 0.716 RESID 25 (A): CA 53.097 53.097 54.837 -1.740 RESID 25 (A): CB 16.460 16.460 17.949 -1.489 RESID 25 (A): H 8.944 8.944 8.362 0.582 RESID 26 (K): N 117.327 117.327 115.246 2.081 RESID 26 (K): HA 2.735 2.735 4.076 -1.341 RESID 26 (K): CA 55.268 55.268 58.451 -3.183 RESID 26 (K): CB 31.527 31.527 32.305 -0.778 RESID 26 (K): H 6.448 6.448 8.190 -1.742 RESID 27 (N): N 111.844 111.844 116.240 -4.396 RESID 27 (N): HA 4.844 4.844 4.720 0.124 RESID 27 (N): CA 48.766 48.766 53.192 -4.426 RESID 27 (N): CB 37.372 37.372 39.871 -2.499 RESID 27 (N): H 7.536 7.536 7.701 -0.165 RESID 28 (C): N 122.908 122.908 119.388 3.520 RESID 28 (C): HA 3.590 3.590 4.122 -0.532 RESID 28 (C): CA 58.923 58.923 60.000 -1.077 RESID 28 (C): CB 28.111 28.111 27.694 0.417 RESID 28 (C): H 7.195 7.195 7.757 -0.562 RESID 29 (R): N 129.416 129.416 125.354 4.062 RESID 29 (R): HA 4.446 4.446 4.450 -0.004 RESID 29 (R): CA 52.480 52.480 55.535 -3.055 RESID 29 (R): CB 27.564 27.564 30.661 -3.097 RESID 29 (R): H 8.885 8.885 8.509 0.376 RESID 30 (A): N 127.959 127.959 125.084 2.875 RESID 30 (A): HA 4.475 4.475 4.540 -0.065 RESID 30 (A): CA 48.220 48.220 50.678 -2.458 RESID 30 (A): CB 15.112 15.112 18.660 -3.548 RESID 30 (A): H 8.744 8.744 7.455 1.289 RESID 31 (P): HA 4.238 4.238 4.487 -0.249 RESID 31 (P): CA 60.017 60.017 62.952 -2.934 RESID 31 (P): CB 28.726 28.726 32.818 -4.092 RESID 32 (R): N 123.635 123.635 121.760 1.875 RESID 32 (R): HA 4.391 4.391 4.837 -0.446 RESID 32 (R): CA 53.336 53.336 55.318 -1.982 RESID 32 (R): CB 27.689 27.689 32.133 -4.444 RESID 32 (R): H 8.740 8.740 8.369 0.371 RESID 33 (K): N 127.972 127.972 124.368 3.604 RESID 33 (K): HA 4.339 4.339 4.288 0.051 RESID 33 (K): CA 53.372 53.372 57.024 -3.652 RESID 33 (K): CB 30.439 30.439 33.173 -2.735 RESID 33 (K): H 8.868 8.868 8.780 0.088 RESID 34 (K): N 120.697 120.697 120.158 0.539 RESID 34 (K): HA 4.393 4.393 4.310 0.083 RESID 34 (K): CA 54.385 54.385 56.601 -2.216 RESID 34 (K): CB 30.651 30.651 32.334 -1.683 RESID 34 (K): H 8.300 8.300 8.509 -0.209 RESID 35 (G): N 109.787 109.787 105.864 3.923 RESID 35 (G): CA 40.646 40.646 44.389 -3.743 RESID 35 (G): H 8.518 8.518 7.334 1.184 RESID 36 (C): N 122.657 122.657 120.036 2.621 RESID 36 (C): HA 3.994 3.994 4.066 -0.072 RESID 36 (C): CA 57.328 57.328 58.639 -1.311 RESID 36 (C): CB 27.259 27.259 28.243 -0.984 RESID 36 (C): H 8.249 8.249 8.037 0.212 RESID 37 (W): N 132.646 132.646 125.533 7.113 RESID 37 (W): HA 4.763 4.763 4.642 0.121 RESID 37 (W): CA 54.955 54.955 57.066 -2.111 RESID 37 (W): CB 26.102 26.102 29.156 -3.054 RESID 37 (W): H 9.218 9.218 8.303 0.915 RESID 38 (K): N 121.676 121.676 117.361 4.315 RESID 38 (K): HA 4.200 4.200 4.191 0.009 RESID 38 (K): CA 55.916 55.916 57.698 -1.782 RESID 38 (K): CB 31.288 31.288 33.716 -2.428 RESID 38 (K): H 9.626 9.626 7.809 1.817 RESID 39 (C): N 117.746 117.746 114.339 3.407 RESID 39 (C): HA 4.929 4.929 4.798 0.131 RESID 39 (C): CA 56.058 56.058 57.961 -1.903 RESID 39 (C): CB 29.705 29.705 29.531 0.174 RESID 39 (C): H 8.612 8.612 7.829 0.783 RESID 40 (G): N 113.510 113.510 110.104 3.406 RESID 40 (G): CA 43.398 43.398 45.070 -1.672 RESID 40 (G): H 8.050 8.050 8.405 -0.355 RESID 41 (K): N 121.911 121.911 121.702 0.209 RESID 41 (K): HA 4.296 4.296 4.421 -0.125 RESID 41 (K): CA 54.068 54.068 56.030 -1.962 RESID 41 (K): CB 30.765 30.765 33.368 -2.603 RESID 41 (K): H 8.340 8.340 7.603 0.737 RESID 42 (E): N 119.418 119.418 120.590 -1.172 RESID 42 (E): HA 4.116 4.116 4.208 -0.092 RESID 42 (E): CA 54.054 54.054 56.672 -2.618 RESID 42 (E): CB 27.786 27.786 30.280 -2.494 RESID 42 (E): H 8.501 8.501 8.505 -0.004 RESID 43 (G): N 107.782 107.782 108.895 -1.113 RESID 43 (G): CA 42.789 42.789 45.667 -2.878 RESID 43 (G): H 8.719 8.719 8.788 -0.069 RESID 44 (H): N 111.284 111.284 116.537 -5.253 RESID 44 (H): HA 4.587 4.587 4.755 -0.168 RESID 44 (H): CA 52.665 52.665 54.168 -1.503 RESID 44 (H): CB 27.416 27.416 30.366 -2.950 RESID 44 (H): H 6.810 6.810 7.652 -0.842 RESID 45 (Q): N 117.297 117.297 119.199 -1.902 RESID 45 (Q): HA 3.773 3.773 4.416 -0.643 RESID 45 (Q): CA 51.454 51.454 54.113 -2.659 RESID 45 (Q): CB 28.905 28.905 30.780 -1.875 RESID 45 (Q): H 8.781 8.781 8.620 0.161 RESID 46 (M): N 117.926 117.926 122.987 -5.061 RESID 46 (M): HA 4.820 4.820 4.306 0.513 RESID 46 (M): CA 57.542 57.542 58.178 -0.636 RESID 46 (M): CB 29.549 29.549 32.180 -2.631 RESID 46 (M): H 9.008 9.008 8.642 0.366 RESID 47 (K): N 117.631 117.631 118.548 -0.917 RESID 47 (K): HA 3.448 3.448 4.155 -0.707 RESID 47 (K): CA 54.988 54.988 58.136 -3.148 RESID 47 (K): CB 28.285 28.285 31.656 -3.371 RESID 47 (K): H 6.430 6.430 8.160 -1.730 RESID 48 (D): N 117.363 117.363 118.692 -1.329 RESID 48 (D): HA 4.780 4.780 4.664 0.116 RESID 48 (D): CA 50.600 50.600 54.215 -3.615 RESID 48 (D): CB 40.029 40.029 41.617 -1.588 RESID 48 (D): H 7.560 7.560 7.991 -0.431 RESID 49 (C): N 122.910 122.910 116.998 5.912 RESID 49 (C): HA 3.682 3.682 4.701 -1.019 RESID 49 (C): CA 59.557 59.557 57.941 1.616 RESID 49 (C): CB 28.040 28.040 29.582 -1.542 RESID 49 (C): H 7.091 7.091 7.570 -0.479 RESID 50 (T): N 119.675 119.675 115.839 3.836 RESID 50 (T): HA 4.293 4.293 4.438 -0.145 RESID 50 (T): CA 58.855 58.855 62.262 -3.407 RESID 50 (T): CB 66.355 66.355 70.501 -4.146 RESID 50 (T): H 8.139 8.139 8.366 -0.227 RESID 51 (E): N 124.935 124.935 120.761 4.174 RESID 51 (E): HA 4.164 4.164 4.467 -0.303 RESID 51 (E): CA 54.061 54.061 54.782 -0.721 RESID 51 (E): CB 27.130 27.130 31.989 -4.859 RESID 51 (E): H 8.551 8.551 7.832 0.719 RESID 52 (R): N 122.624 122.624 120.557 2.067 RESID 52 (R): HA 4.248 4.248 4.057 0.191 RESID 52 (R): CA 53.402 53.402 58.684 -5.282 RESID 52 (R): CB 28.028 28.028 29.999 -1.971 RESID 52 (R): H 8.287 8.287 8.759 -0.472 RESID 53 (Q): N 121.647 121.647 118.016 3.631 RESID 53 (Q): HA 4.248 4.248 4.269 -0.021 RESID 53 (Q): CA 52.946 52.946 57.153 -4.207 RESID 53 (Q): CB 26.794 26.794 28.252 -1.458 RESID 53 (Q): H 8.381 8.381 8.007 0.374 RESID 54 (A): N 125.878 125.878 121.811 4.067 RESID 54 (A): HA 4.296 4.296 4.167 0.129 RESID 54 (A): CA 49.575 49.575 52.712 -3.137 RESID 54 (A): CB 16.704 16.704 19.227 -2.523 RESID 54 (A): H 8.338 8.338 8.107 0.231 N HA C CA CB H RESID 3 (K): -0.626 -0.046 ----- -2.203 -0.769 -0.579 RESID 4 (G): -1.954 ----- ----- -4.003 ----- 0.077 RESID 5 (N): -3.762 0.157 ----- -3.710 -2.472 -0.120 RESID 6 (F): 2.340 -0.171 ----- -1.498 -3.786 0.765 RESID 7 (R): 0.475 -0.245 ----- -1.616 -3.489 -0.604 RESID 8 (N): -4.412 -0.073 ----- -2.450 -0.819 -0.785 RESID 9 (Q): 7.807 0.267 ----- -4.214 0.052 0.117 RESID 10 (R): 0.692 -0.003 ----- -3.420 -2.179 0.274 RESID 11 (K): -1.305 0.218 ----- -4.890 -1.515 -0.512 RESID 12 (T): 2.716 -0.366 ----- -2.452 -5.551 0.346 RESID 13 (V): 2.057 -0.572 ----- -1.648 -5.352 -0.173 RESID 14 (K): -2.955 -0.300 ----- -2.694 -4.071 0.064 RESID 15 (C): 3.408 0.055 ----- -1.916 -0.635 -0.274 RESID 16 (F): 5.501 1.113 ----- -1.530 -1.202 1.120 RESID 17 (N): 0.158 -0.071 ----- -2.478 -2.293 1.850 RESID 18 (C): 2.382 0.038 ----- -2.309 1.139 1.037 RESID 19 (G): 2.432 ----- ----- -1.887 ----- -0.395 RESID 20 (K): -1.103 -0.128 ----- -2.398 -2.632 0.669 RESID 21 (E): -1.050 0.142 ----- -4.895 -2.289 -0.248 RESID 22 (G): -0.932 ----- ----- -3.179 ----- 0.166 RESID 23 (H): -2.913 -0.165 ----- -2.119 -4.153 -0.360 RESID 24 (I): -6.674 0.001 ----- -1.719 -3.139 -0.405 RESID 25 (A): -2.541 0.716 ----- -1.740 -1.489 0.582 RESID 26 (K): 2.081 -1.341 ----- -3.183 -0.778 -1.742 RESID 27 (N): -4.396 0.124 ----- -4.426 -2.499 -0.165 RESID 28 (C): 3.520 -0.532 ----- -1.077 0.417 -0.562 RESID 29 (R): 4.062 -0.004 ----- -3.055 -3.097 0.376 RESID 30 (A): 2.875 -0.065 ----- -2.458 -3.548 1.289 RESID 31 (P): ----- -0.249 ----- -2.934 -4.092 ----- RESID 32 (R): 1.875 -0.446 ----- -1.982 -4.444 0.371 RESID 33 (K): 3.604 0.051 ----- -3.652 -2.735 0.088 RESID 34 (K): 0.539 0.083 ----- -2.216 -1.683 -0.209 RESID 35 (G): 3.923 ----- ----- -3.743 ----- 1.184 RESID 36 (C): 2.621 -0.072 ----- -1.311 -0.984 0.212 RESID 37 (W): 7.113 0.121 ----- -2.111 -3.054 0.915 RESID 38 (K): 4.315 0.009 ----- -1.782 -2.428 1.817 RESID 39 (C): 3.407 0.131 ----- -1.903 0.174 0.783 RESID 40 (G): 3.406 ----- ----- -1.672 ----- -0.355 RESID 41 (K): 0.209 -0.125 ----- -1.962 -2.603 0.737 RESID 42 (E): -1.172 -0.092 ----- -2.618 -2.494 -0.004 RESID 43 (G): -1.113 ----- ----- -2.878 ----- -0.069 RESID 44 (H): -5.253 -0.168 ----- -1.503 -2.950 -0.842 RESID 45 (Q): -1.902 -0.643 ----- -2.659 -1.875 0.161 RESID 46 (M): -5.061 0.513 ----- -0.636 -2.631 0.366 RESID 47 (K): -0.917 -0.707 ----- -3.148 -3.371 -1.730 RESID 48 (D): -1.329 0.116 ----- -3.615 -1.588 -0.431 RESID 49 (C): 5.912 -1.019 ----- 1.616 -1.542 -0.479 RESID 50 (T): 3.836 -0.145 ----- -3.407 -4.146 -0.227 RESID 51 (E): 4.174 -0.303 ----- -0.721 -4.859 0.719 RESID 52 (R): 2.067 0.191 ----- -5.282 -1.971 -0.472 RESID 53 (Q): 3.631 -0.021 ----- -4.207 -1.458 0.374 RESID 54 (A): 4.067 0.129 ----- -3.137 -2.523 0.231 DATA CS_STAT_INFO N RMS: 3.394 ppm Count: 52 Average Difference: -0.893 +/- 3.306 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 59 Average Difference: 0.036 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.809 ppm Count: 53 Average Difference: 2.536 +/- 1.218 ppm DATA CS_STAT_INFO CB RMS: 2.842 ppm Count: 47 Average Difference: 2.420 +/- 1.505 ppm DATA CS_STAT_INFO HN RMS: 0.722 ppm Count: 52 Average Difference: -0.097 +/- 0.722 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.073 125.073 127.390 -2.317 RESID 2 (Q): HA 4.309 4.309 4.265 0.044 RESID 2 (Q): CA 52.755 52.755 57.610 -4.855 RESID 2 (Q): CB 26.728 26.728 28.939 -2.211 RESID 2 (Q): H 8.503 8.503 8.556 -0.053 RESID 3 (K): N 123.202 123.202 118.348 4.854 RESID 3 (K): HA 4.271 4.271 4.114 0.157 RESID 3 (K): CA 53.658 53.658 56.086 -2.428 RESID 3 (K): CB 30.442 30.442 32.662 -2.220 RESID 3 (K): H 8.414 8.414 8.112 0.302 RESID 4 (G): N 109.574 109.574 108.004 1.570 RESID 4 (G): CA 42.455 42.455 44.065 -1.610 RESID 4 (G): H 8.394 8.394 7.400 0.994 RESID 5 (N): N 118.311 118.311 118.221 0.090 RESID 5 (N): HA 4.625 4.625 4.392 0.233 RESID 5 (N): CA 50.146 50.146 53.388 -3.242 RESID 5 (N): CB 36.059 36.059 38.931 -2.872 RESID 5 (N): H 8.240 8.240 8.242 -0.002 RESID 6 (F): N 120.460 120.460 118.994 1.466 RESID 6 (F): HA 4.541 4.541 4.509 0.032 RESID 6 (F): CA 55.112 55.112 57.411 -2.299 RESID 6 (F): CB 36.457 36.457 39.700 -3.243 RESID 6 (F): H 8.164 8.164 8.257 -0.093 RESID 7 (R): N 121.606 121.606 120.895 0.711 RESID 7 (R): HA 4.193 4.193 4.238 -0.045 RESID 7 (R): CA 53.586 53.586 56.401 -2.814 RESID 7 (R): CB 27.788 27.788 28.227 -0.439 RESID 7 (R): H 8.184 8.184 8.945 -0.761 RESID 8 (N): N 118.773 118.773 118.023 0.750 RESID 8 (N): HA 4.570 4.570 4.551 0.019 RESID 8 (N): CA 50.518 50.518 54.453 -3.935 RESID 8 (N): CB 35.894 35.894 38.122 -2.228 RESID 8 (N): H 8.294 8.294 8.328 -0.034 RESID 9 (Q): N 120.522 120.522 117.564 2.958 RESID 9 (Q): HA 4.245 4.245 4.381 -0.136 RESID 9 (Q): CA 53.202 53.202 55.929 -2.727 RESID 9 (Q): CB 26.688 26.688 30.018 -3.330 RESID 9 (Q): H 8.218 8.218 8.106 0.112 RESID 10 (R): N 121.826 121.826 122.387 -0.561 RESID 10 (R): HA 4.244 4.244 4.417 -0.173 RESID 10 (R): CA 53.208 53.208 55.601 -2.393 RESID 10 (R): CB 27.939 27.939 29.465 -1.526 RESID 10 (R): H 8.273 8.273 7.942 0.331 RESID 11 (K): N 122.737 122.737 122.443 0.294 RESID 11 (K): HA 4.263 4.263 3.924 0.339 RESID 11 (K): CA 53.578 53.578 58.743 -5.165 RESID 11 (K): CB 30.323 30.323 31.258 -0.935 RESID 11 (K): H 8.299 8.299 8.451 -0.152 RESID 12 (T): N 116.442 116.442 115.082 1.360 RESID 12 (T): HA 4.254 4.254 4.455 -0.201 RESID 12 (T): CA 58.726 58.726 62.518 -3.792 RESID 12 (T): CB 66.915 66.915 70.576 -3.661 RESID 12 (T): H 8.088 8.088 8.021 0.067 RESID 13 (V): N 122.626 122.626 117.473 5.153 RESID 13 (V): HA 4.021 4.021 4.419 -0.398 RESID 13 (V): CA 58.497 58.497 61.321 -2.824 RESID 13 (V): CB 30.485 30.485 34.723 -4.238 RESID 13 (V): H 8.209 8.209 8.054 0.155 RESID 14 (K): N 123.504 123.504 127.392 -3.888 RESID 14 (K): HA 4.412 4.412 4.558 -0.146 RESID 14 (K): CA 51.599 51.599 54.146 -2.547 RESID 14 (K): CB 31.540 31.540 34.566 -3.026 RESID 14 (K): H 8.012 8.012 8.105 -0.093 RESID 15 (C): N 129.731 129.731 125.897 3.834 RESID 15 (C): HA 4.215 4.215 4.191 0.024 RESID 15 (C): CA 56.967 56.967 59.474 -2.507 RESID 15 (C): CB 27.829 27.829 28.385 -0.556 RESID 15 (C): H 8.256 8.256 8.270 -0.014 RESID 16 (F): N 128.836 128.836 123.804 5.032 RESID 16 (F): HA 4.615 4.615 4.342 0.273 RESID 16 (F): CA 56.137 56.137 58.600 -2.463 RESID 16 (F): CB 37.103 37.103 38.822 -1.718 RESID 16 (F): H 9.299 9.299 8.446 0.853 RESID 17 (N): N 118.280 118.280 117.532 0.748 RESID 17 (N): HA 3.816 3.816 4.321 -0.505 RESID 17 (N): CA 53.075 53.075 55.049 -1.974 RESID 17 (N): CB 36.212 36.212 39.035 -2.823 RESID 17 (N): H 9.156 9.156 7.544 1.612 RESID 18 (C): N 116.876 116.876 112.636 4.240 RESID 18 (C): HA 4.696 4.696 4.963 -0.267 RESID 18 (C): CA 56.126 56.126 57.339 -1.212 RESID 18 (C): CB 29.066 29.066 27.955 1.111 RESID 18 (C): H 8.489 8.489 7.591 0.898 RESID 19 (G): N 112.394 112.394 110.922 1.472 RESID 19 (G): CA 43.589 43.589 45.678 -2.089 RESID 19 (G): H 7.703 7.703 8.101 -0.398 RESID 20 (K): N 120.951 120.951 120.374 0.577 RESID 20 (K): HA 4.364 4.364 4.482 -0.118 RESID 20 (K): CA 53.066 53.066 54.469 -1.403 RESID 20 (K): CB 30.653 30.653 34.189 -3.536 RESID 20 (K): H 8.162 8.162 7.440 0.722 RESID 21 (E): N 119.095 119.095 120.765 -1.670 RESID 21 (E): HA 4.602 4.602 4.313 0.289 RESID 21 (E): CA 53.327 53.327 58.211 -4.884 RESID 21 (E): CB 28.049 28.049 30.005 -1.956 RESID 21 (E): H 8.454 8.454 8.763 -0.309 RESID 22 (G): N 107.727 107.727 109.211 -1.484 RESID 22 (G): CA 42.965 42.965 45.862 -2.897 RESID 22 (G): H 8.639 8.639 8.430 0.209 RESID 23 (H): N 113.019 113.019 116.048 -3.029 RESID 23 (H): HA 4.613 4.613 4.772 -0.159 RESID 23 (H): CA 52.409 52.409 54.612 -2.203 RESID 23 (H): CB 27.389 27.389 31.607 -4.218 RESID 23 (H): H 6.992 6.992 7.314 -0.322 RESID 24 (I): N 105.931 105.931 112.629 -6.698 RESID 24 (I): HA 4.313 4.313 4.392 -0.079 RESID 24 (I): CA 56.515 56.515 58.282 -1.767 RESID 24 (I): CB 38.320 38.320 41.477 -3.158 RESID 24 (I): H 7.578 7.578 8.016 -0.438 RESID 25 (A): N 122.665 122.665 125.244 -2.579 RESID 25 (A): HA 4.521 4.521 3.836 0.685 RESID 25 (A): CA 53.097 53.097 54.834 -1.737 RESID 25 (A): CB 16.460 16.460 18.033 -1.573 RESID 25 (A): H 8.944 8.944 8.452 0.492 RESID 26 (K): N 117.327 117.327 115.918 1.409 RESID 26 (K): HA 2.735 2.735 4.086 -1.351 RESID 26 (K): CA 55.268 55.268 58.542 -3.274 RESID 26 (K): CB 31.527 31.527 32.326 -0.799 RESID 26 (K): H 6.448 6.448 8.236 -1.788 RESID 27 (N): N 111.844 111.844 116.561 -4.717 RESID 27 (N): HA 4.844 4.844 4.679 0.165 RESID 27 (N): CA 48.766 48.766 53.472 -4.706 RESID 27 (N): CB 37.372 37.372 39.803 -2.431 RESID 27 (N): H 7.536 7.536 7.710 -0.174 RESID 28 (C): N 122.908 122.908 119.399 3.509 RESID 28 (C): HA 3.590 3.590 4.035 -0.445 RESID 28 (C): CA 58.923 58.923 60.446 -1.523 RESID 28 (C): CB 28.111 28.111 27.593 0.518 RESID 28 (C): H 7.195 7.195 7.913 -0.718 RESID 29 (R): N 129.416 129.416 124.875 4.541 RESID 29 (R): HA 4.446 4.446 4.410 0.036 RESID 29 (R): CA 52.480 52.480 55.285 -2.804 RESID 29 (R): CB 27.564 27.564 30.254 -2.690 RESID 29 (R): H 8.885 8.885 8.514 0.371 RESID 30 (A): N 127.959 127.959 125.068 2.891 RESID 30 (A): HA 4.475 4.475 4.476 -0.001 RESID 30 (A): CA 48.220 48.220 50.795 -2.575 RESID 30 (A): CB 15.112 15.112 18.566 -3.454 RESID 30 (A): H 8.744 8.744 7.436 1.308 RESID 31 (P): HA 4.238 4.238 4.483 -0.245 RESID 31 (P): CA 60.017 60.017 62.952 -2.935 RESID 31 (P): CB 28.726 28.726 32.805 -4.079 RESID 32 (R): N 123.635 123.635 123.030 0.605 RESID 32 (R): HA 4.391 4.391 4.675 -0.284 RESID 32 (R): CA 53.336 53.336 55.405 -2.069 RESID 32 (R): CB 27.689 27.689 31.476 -3.787 RESID 32 (R): H 8.740 8.740 8.422 0.318 RESID 33 (K): N 127.972 127.972 123.392 4.580 RESID 33 (K): HA 4.339 4.339 4.373 -0.034 RESID 33 (K): CA 53.372 53.372 56.480 -3.108 RESID 33 (K): CB 30.439 30.439 33.105 -2.667 RESID 33 (K): H 8.868 8.868 8.743 0.125 RESID 34 (K): N 120.697 120.697 120.634 0.063 RESID 34 (K): HA 4.393 4.393 4.345 0.048 RESID 34 (K): CA 54.385 54.385 56.005 -1.620 RESID 34 (K): CB 30.651 30.651 32.514 -1.863 RESID 34 (K): H 8.300 8.300 8.596 -0.296 RESID 35 (G): N 109.787 109.787 105.299 4.488 RESID 35 (G): CA 40.646 40.646 44.491 -3.845 RESID 35 (G): H 8.518 8.518 7.351 1.167 RESID 36 (C): N 122.657 122.657 119.774 2.883 RESID 36 (C): HA 3.994 3.994 4.068 -0.074 RESID 36 (C): CA 57.328 57.328 58.335 -1.007 RESID 36 (C): CB 27.259 27.259 28.018 -0.759 RESID 36 (C): H 8.249 8.249 8.028 0.221 RESID 37 (W): N 132.646 132.646 125.587 7.059 RESID 37 (W): HA 4.763 4.763 4.625 0.138 RESID 37 (W): CA 54.955 54.955 57.077 -2.122 RESID 37 (W): CB 26.102 26.102 29.132 -3.030 RESID 37 (W): H 9.218 9.218 8.260 0.958 RESID 38 (K): N 121.676 121.676 117.486 4.190 RESID 38 (K): HA 4.200 4.200 4.058 0.142 RESID 38 (K): CA 55.916 55.916 57.857 -1.941 RESID 38 (K): CB 31.288 31.288 33.512 -2.224 RESID 38 (K): H 9.626 9.626 7.722 1.904 RESID 39 (C): N 117.746 117.746 113.897 3.849 RESID 39 (C): HA 4.929 4.929 4.841 0.088 RESID 39 (C): CA 56.058 56.058 58.619 -2.561 RESID 39 (C): CB 29.705 29.705 29.179 0.526 RESID 39 (C): H 8.612 8.612 7.961 0.651 RESID 40 (G): N 113.510 113.510 111.022 2.488 RESID 40 (G): CA 43.398 43.398 45.031 -1.633 RESID 40 (G): H 8.050 8.050 8.156 -0.106 RESID 41 (K): N 121.911 121.911 121.753 0.158 RESID 41 (K): HA 4.296 4.296 4.461 -0.165 RESID 41 (K): CA 54.068 54.068 55.793 -1.725 RESID 41 (K): CB 30.765 30.765 33.582 -2.817 RESID 41 (K): H 8.340 8.340 7.552 0.788 RESID 42 (E): N 119.418 119.418 119.223 0.195 RESID 42 (E): HA 4.116 4.116 4.242 -0.126 RESID 42 (E): CA 54.054 54.054 56.533 -2.479 RESID 42 (E): CB 27.786 27.786 30.283 -2.497 RESID 42 (E): H 8.501 8.501 8.526 -0.025 RESID 43 (G): N 107.782 107.782 108.982 -1.200 RESID 43 (G): CA 42.789 42.789 46.032 -3.243 RESID 43 (G): H 8.719 8.719 8.644 0.075 RESID 44 (H): N 111.284 111.284 115.177 -3.893 RESID 44 (H): HA 4.587 4.587 4.727 -0.140 RESID 44 (H): CA 52.665 52.665 54.084 -1.419 RESID 44 (H): CB 27.416 27.416 30.483 -3.067 RESID 44 (H): H 6.810 6.810 7.760 -0.950 RESID 45 (Q): N 117.297 117.297 119.005 -1.708 RESID 45 (Q): HA 3.773 3.773 4.405 -0.632 RESID 45 (Q): CA 51.454 51.454 54.087 -2.633 RESID 45 (Q): CB 28.905 28.905 30.734 -1.829 RESID 45 (Q): H 8.781 8.781 8.653 0.128 RESID 46 (M): N 117.926 117.926 120.314 -2.388 RESID 46 (M): HA 4.820 4.820 4.307 0.513 RESID 46 (M): CA 57.542 57.542 58.007 -0.465 RESID 46 (M): CB 29.549 29.549 32.436 -2.887 RESID 46 (M): H 9.008 9.008 8.508 0.500 RESID 47 (K): N 117.631 117.631 115.867 1.764 RESID 47 (K): HA 3.448 3.448 4.153 -0.705 RESID 47 (K): CA 54.988 54.988 57.564 -2.576 RESID 47 (K): CB 28.285 28.285 31.852 -3.567 RESID 47 (K): H 6.430 6.430 7.782 -1.352 RESID 48 (D): N 117.363 117.363 119.732 -2.369 RESID 48 (D): HA 4.780 4.780 4.630 0.150 RESID 48 (D): CA 50.600 50.600 55.177 -4.577 RESID 48 (D): CB 40.029 40.029 41.840 -1.811 RESID 48 (D): H 7.560 7.560 7.897 -0.337 RESID 49 (C): N 122.910 122.910 119.630 3.280 RESID 49 (C): HA 3.682 3.682 4.522 -0.840 RESID 49 (C): CA 59.557 59.557 59.276 0.281 RESID 49 (C): CB 28.040 28.040 26.583 1.457 RESID 49 (C): H 7.091 7.091 7.659 -0.568 RESID 50 (T): N 119.675 119.675 121.019 -1.344 RESID 50 (T): HA 4.293 4.293 4.193 0.100 RESID 50 (T): CA 58.855 58.855 64.117 -5.261 RESID 50 (T): CB 66.355 66.355 69.262 -2.907 RESID 50 (T): H 8.139 8.139 8.700 -0.561 RESID 51 (E): N 124.935 124.935 119.852 5.083 RESID 51 (E): HA 4.164 4.164 4.451 -0.287 RESID 51 (E): CA 54.061 54.061 54.945 -0.884 RESID 51 (E): CB 27.130 27.130 31.885 -4.755 RESID 51 (E): H 8.551 8.551 7.858 0.693 RESID 52 (R): N 122.624 122.624 122.849 -0.225 RESID 52 (R): HA 4.248 4.248 4.221 0.027 RESID 52 (R): CA 53.402 53.402 56.362 -2.960 RESID 52 (R): CB 28.028 28.028 29.126 -1.098 RESID 52 (R): H 8.287 8.287 8.589 -0.302 RESID 53 (Q): N 121.647 121.647 124.846 -3.199 RESID 53 (Q): HA 4.248 4.248 4.410 -0.162 RESID 53 (Q): CA 52.946 52.946 55.027 -2.081 RESID 53 (Q): CB 26.794 26.794 30.388 -3.594 RESID 53 (Q): H 8.381 8.381 8.425 -0.044 RESID 54 (A): N 125.878 125.878 122.959 2.919 RESID 54 (A): HA 4.296 4.296 4.176 0.120 RESID 54 (A): CA 49.575 49.575 53.096 -3.521 RESID 54 (A): CB 16.704 16.704 18.733 -2.029 RESID 54 (A): H 8.338 8.338 8.526 -0.188 N HA C CA CB H RESID 3 (K): 4.854 0.157 ----- -2.428 -2.220 0.302 RESID 4 (G): 1.570 ----- ----- -1.610 ----- 0.994 RESID 5 (N): 0.090 0.233 ----- -3.242 -2.872 -0.002 RESID 6 (F): 1.466 0.032 ----- -2.299 -3.243 -0.093 RESID 7 (R): 0.711 -0.045 ----- -2.814 -0.439 -0.761 RESID 8 (N): 0.750 0.019 ----- -3.935 -2.228 -0.034 RESID 9 (Q): 2.958 -0.136 ----- -2.727 -3.330 0.112 RESID 10 (R): -0.561 -0.173 ----- -2.393 -1.526 0.331 RESID 11 (K): 0.294 0.339 ----- -5.165 -0.935 -0.152 RESID 12 (T): 1.360 -0.201 ----- -3.792 -3.661 0.067 RESID 13 (V): 5.153 -0.398 ----- -2.824 -4.238 0.155 RESID 14 (K): -3.888 -0.146 ----- -2.547 -3.026 -0.093 RESID 15 (C): 3.834 0.024 ----- -2.507 -0.556 -0.014 RESID 16 (F): 5.032 0.273 ----- -2.463 -1.718 0.853 RESID 17 (N): 0.748 -0.505 ----- -1.974 -2.823 1.612 RESID 18 (C): 4.240 -0.267 ----- -1.212 1.111 0.898 RESID 19 (G): 1.472 ----- ----- -2.089 ----- -0.398 RESID 20 (K): 0.577 -0.118 ----- -1.403 -3.536 0.722 RESID 21 (E): -1.670 0.289 ----- -4.884 -1.956 -0.309 RESID 22 (G): -1.484 ----- ----- -2.897 ----- 0.209 RESID 23 (H): -3.029 -0.159 ----- -2.203 -4.218 -0.322 RESID 24 (I): -6.698 -0.079 ----- -1.767 -3.158 -0.438 RESID 25 (A): -2.579 0.685 ----- -1.737 -1.573 0.492 RESID 26 (K): 1.409 -1.351 ----- -3.274 -0.799 -1.788 RESID 27 (N): -4.717 0.165 ----- -4.706 -2.431 -0.174 RESID 28 (C): 3.509 -0.445 ----- -1.523 0.518 -0.718 RESID 29 (R): 4.541 0.036 ----- -2.804 -2.690 0.371 RESID 30 (A): 2.891 -0.001 ----- -2.575 -3.454 1.308 RESID 31 (P): ----- -0.245 ----- -2.935 -4.079 ----- RESID 32 (R): 0.605 -0.284 ----- -2.069 -3.787 0.318 RESID 33 (K): 4.580 -0.034 ----- -3.108 -2.667 0.125 RESID 34 (K): 0.063 0.048 ----- -1.620 -1.863 -0.296 RESID 35 (G): 4.488 ----- ----- -3.845 ----- 1.167 RESID 36 (C): 2.883 -0.074 ----- -1.007 -0.759 0.221 RESID 37 (W): 7.059 0.138 ----- -2.122 -3.030 0.958 RESID 38 (K): 4.190 0.142 ----- -1.941 -2.224 1.904 RESID 39 (C): 3.849 0.088 ----- -2.561 0.526 0.651 RESID 40 (G): 2.488 ----- ----- -1.633 ----- -0.106 RESID 41 (K): 0.158 -0.165 ----- -1.725 -2.817 0.788 RESID 42 (E): 0.195 -0.126 ----- -2.479 -2.497 -0.025 RESID 43 (G): -1.200 ----- ----- -3.243 ----- 0.075 RESID 44 (H): -3.893 -0.140 ----- -1.419 -3.067 -0.950 RESID 45 (Q): -1.708 -0.632 ----- -2.633 -1.829 0.128 RESID 46 (M): -2.388 0.513 ----- -0.465 -2.887 0.500 RESID 47 (K): 1.764 -0.705 ----- -2.576 -3.567 -1.352 RESID 48 (D): -2.369 0.150 ----- -4.577 -1.811 -0.337 RESID 49 (C): 3.280 -0.840 ----- 0.281 1.457 -0.568 RESID 50 (T): -1.344 0.100 ----- -5.261 -2.907 -0.561 RESID 51 (E): 5.083 -0.287 ----- -0.884 -4.755 0.693 RESID 52 (R): -0.225 0.027 ----- -2.960 -1.098 -0.302 RESID 53 (Q): -3.199 -0.162 ----- -2.081 -3.594 -0.044 RESID 54 (A): 2.919 0.120 ----- -3.521 -2.029 -0.188 DATA CS_STAT_INFO N RMS: 3.129 ppm Count: 52 Average Difference: -0.919 +/- 3.020 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 59 Average Difference: 0.020 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.834 ppm Count: 53 Average Difference: 2.586 +/- 1.173 ppm DATA CS_STAT_INFO CB RMS: 2.661 ppm Count: 47 Average Difference: 2.266 +/- 1.410 ppm DATA CS_STAT_INFO HN RMS: 0.687 ppm Count: 52 Average Difference: -0.113 +/- 0.684 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.073 125.073 123.349 1.724 RESID 2 (Q): HA 4.309 4.309 4.956 -0.647 RESID 2 (Q): CA 52.755 52.755 54.998 -2.244 RESID 2 (Q): CB 26.728 26.728 32.100 -5.372 RESID 2 (Q): H 8.503 8.503 8.363 0.140 RESID 3 (K): N 123.202 123.202 120.276 2.926 RESID 3 (K): HA 4.271 4.271 4.219 0.052 RESID 3 (K): CA 53.658 53.658 57.437 -3.779 RESID 3 (K): CB 30.442 30.442 32.843 -2.401 RESID 3 (K): H 8.414 8.414 8.601 -0.187 RESID 4 (G): N 109.574 109.574 105.235 4.339 RESID 4 (G): CA 42.455 42.455 43.554 -1.099 RESID 4 (G): H 8.394 8.394 7.550 0.845 RESID 5 (N): N 118.311 118.311 118.148 0.163 RESID 5 (N): HA 4.625 4.625 4.446 0.179 RESID 5 (N): CA 50.146 50.146 54.199 -4.053 RESID 5 (N): CB 36.059 36.059 38.276 -2.217 RESID 5 (N): H 8.240 8.240 8.370 -0.130 RESID 6 (F): N 120.460 120.460 117.430 3.030 RESID 6 (F): HA 4.541 4.541 4.626 -0.085 RESID 6 (F): CA 55.112 55.112 56.195 -1.083 RESID 6 (F): CB 36.457 36.457 39.866 -3.409 RESID 6 (F): H 8.164 8.164 7.621 0.543 RESID 7 (R): N 121.606 121.606 120.292 1.314 RESID 7 (R): HA 4.193 4.193 4.231 -0.038 RESID 7 (R): CA 53.586 53.586 57.525 -3.939 RESID 7 (R): CB 27.788 27.788 29.901 -2.113 RESID 7 (R): H 8.184 8.184 8.694 -0.510 RESID 8 (N): N 118.773 118.773 119.766 -0.993 RESID 8 (N): HA 4.570 4.570 4.849 -0.279 RESID 8 (N): CA 50.518 50.518 54.071 -3.553 RESID 8 (N): CB 35.894 35.894 41.549 -5.655 RESID 8 (N): H 8.294 8.294 9.202 -0.908 RESID 9 (Q): N 120.522 120.522 117.834 2.688 RESID 9 (Q): HA 4.245 4.245 4.483 -0.238 RESID 9 (Q): CA 53.202 53.202 56.139 -2.937 RESID 9 (Q): CB 26.688 26.688 31.653 -4.965 RESID 9 (Q): H 8.218 8.218 8.905 -0.687 RESID 10 (R): N 121.826 121.826 122.351 -0.525 RESID 10 (R): HA 4.244 4.244 4.302 -0.058 RESID 10 (R): CA 53.208 53.208 56.853 -3.645 RESID 10 (R): CB 27.939 27.939 30.544 -2.605 RESID 10 (R): H 8.273 8.273 8.585 -0.312 RESID 11 (K): N 122.737 122.737 123.420 -0.683 RESID 11 (K): HA 4.263 4.263 4.093 0.170 RESID 11 (K): CA 53.578 53.578 58.493 -4.915 RESID 11 (K): CB 30.323 30.323 31.117 -0.794 RESID 11 (K): H 8.299 8.299 9.007 -0.708 RESID 12 (T): N 116.442 116.442 114.696 1.746 RESID 12 (T): HA 4.254 4.254 4.493 -0.239 RESID 12 (T): CA 58.726 58.726 61.221 -2.495 RESID 12 (T): CB 66.915 66.915 72.035 -5.120 RESID 12 (T): H 8.088 8.088 7.792 0.296 RESID 13 (V): N 122.626 122.626 123.366 -0.740 RESID 13 (V): HA 4.021 4.021 4.255 -0.234 RESID 13 (V): CA 58.497 58.497 59.567 -1.070 RESID 13 (V): CB 30.485 30.485 34.318 -3.833 RESID 13 (V): H 8.209 8.209 8.325 -0.116 RESID 14 (K): N 123.504 123.504 127.048 -3.544 RESID 14 (K): HA 4.412 4.412 4.495 -0.083 RESID 14 (K): CA 51.599 51.599 54.355 -2.756 RESID 14 (K): CB 31.540 31.540 34.977 -3.437 RESID 14 (K): H 8.012 8.012 7.966 0.046 RESID 15 (C): N 129.731 129.731 126.241 3.490 RESID 15 (C): HA 4.215 4.215 4.159 0.056 RESID 15 (C): CA 56.967 56.967 58.935 -1.968 RESID 15 (C): CB 27.829 27.829 27.608 0.221 RESID 15 (C): H 8.256 8.256 8.462 -0.206 RESID 16 (F): N 128.836 128.836 124.009 4.827 RESID 16 (F): HA 4.615 4.615 4.266 0.349 RESID 16 (F): CA 56.137 56.137 57.909 -1.772 RESID 16 (F): CB 37.103 37.103 38.715 -1.612 RESID 16 (F): H 9.299 9.299 8.344 0.955 RESID 17 (N): N 118.280 118.280 117.775 0.505 RESID 17 (N): HA 3.816 3.816 3.982 -0.166 RESID 17 (N): CA 53.075 53.075 55.329 -2.254 RESID 17 (N): CB 36.212 36.212 38.604 -2.392 RESID 17 (N): H 9.156 9.156 7.440 1.716 RESID 18 (C): N 116.876 116.876 113.732 3.144 RESID 18 (C): HA 4.696 4.696 4.728 -0.032 RESID 18 (C): CA 56.126 56.126 56.839 -0.713 RESID 18 (C): CB 29.066 29.066 27.822 1.244 RESID 18 (C): H 8.489 8.489 7.516 0.973 RESID 19 (G): N 112.394 112.394 109.662 2.732 RESID 19 (G): CA 43.589 43.589 45.528 -1.939 RESID 19 (G): H 7.703 7.703 8.535 -0.832 RESID 20 (K): N 120.951 120.951 120.747 0.204 RESID 20 (K): HA 4.364 4.364 4.484 -0.120 RESID 20 (K): CA 53.066 53.066 54.737 -1.671 RESID 20 (K): CB 30.653 30.653 34.041 -3.388 RESID 20 (K): H 8.162 8.162 7.524 0.638 RESID 21 (E): N 119.095 119.095 121.078 -1.983 RESID 21 (E): HA 4.602 4.602 4.309 0.293 RESID 21 (E): CA 53.327 53.327 58.234 -4.907 RESID 21 (E): CB 28.049 28.049 30.000 -1.951 RESID 21 (E): H 8.454 8.454 8.842 -0.388 RESID 22 (G): N 107.727 107.727 109.559 -1.832 RESID 22 (G): CA 42.965 42.965 45.734 -2.769 RESID 22 (G): H 8.639 8.639 8.532 0.107 RESID 23 (H): N 113.019 113.019 115.105 -2.086 RESID 23 (H): HA 4.613 4.613 5.077 -0.464 RESID 23 (H): CA 52.409 52.409 54.797 -2.388 RESID 23 (H): CB 27.389 27.389 31.718 -4.329 RESID 23 (H): H 6.992 6.992 7.187 -0.195 RESID 24 (I): N 105.931 105.931 113.758 -7.827 RESID 24 (I): HA 4.313 4.313 4.411 -0.098 RESID 24 (I): CA 56.515 56.515 58.413 -1.898 RESID 24 (I): CB 38.320 38.320 41.500 -3.180 RESID 24 (I): H 7.578 7.578 8.804 -1.226 RESID 25 (A): N 122.665 122.665 124.889 -2.224 RESID 25 (A): HA 4.521 4.521 3.849 0.672 RESID 25 (A): CA 53.097 53.097 54.836 -1.739 RESID 25 (A): CB 16.460 16.460 17.916 -1.456 RESID 25 (A): H 8.944 8.944 8.411 0.533 RESID 26 (K): N 117.327 117.327 117.543 -0.216 RESID 26 (K): HA 2.735 2.735 4.115 -1.380 RESID 26 (K): CA 55.268 55.268 58.852 -3.584 RESID 26 (K): CB 31.527 31.527 32.466 -0.939 RESID 26 (K): H 6.448 6.448 8.422 -1.974 RESID 27 (N): N 111.844 111.844 113.652 -1.808 RESID 27 (N): HA 4.844 4.844 4.745 0.099 RESID 27 (N): CA 48.766 48.766 52.206 -3.440 RESID 27 (N): CB 37.372 37.372 38.587 -1.215 RESID 27 (N): H 7.536 7.536 7.782 -0.246 RESID 28 (C): N 122.908 122.908 120.529 2.379 RESID 28 (C): HA 3.590 3.590 4.032 -0.442 RESID 28 (C): CA 58.923 58.923 60.146 -1.223 RESID 28 (C): CB 28.111 28.111 28.180 -0.069 RESID 28 (C): H 7.195 7.195 7.870 -0.675 RESID 29 (R): N 129.416 129.416 126.746 2.670 RESID 29 (R): HA 4.446 4.446 4.402 0.044 RESID 29 (R): CA 52.480 52.480 56.021 -3.541 RESID 29 (R): CB 27.564 27.564 30.703 -3.139 RESID 29 (R): H 8.885 8.885 8.471 0.414 RESID 30 (A): N 127.959 127.959 124.423 3.536 RESID 30 (A): HA 4.475 4.475 4.580 -0.105 RESID 30 (A): CA 48.220 48.220 50.645 -2.425 RESID 30 (A): CB 15.112 15.112 18.503 -3.391 RESID 30 (A): H 8.744 8.744 7.469 1.275 RESID 31 (P): HA 4.238 4.238 4.513 -0.275 RESID 31 (P): CA 60.017 60.017 62.875 -2.858 RESID 31 (P): CB 28.726 28.726 32.875 -4.149 RESID 32 (R): N 123.635 123.635 121.219 2.416 RESID 32 (R): HA 4.391 4.391 4.851 -0.460 RESID 32 (R): CA 53.336 53.336 55.343 -2.007 RESID 32 (R): CB 27.689 27.689 32.139 -4.450 RESID 32 (R): H 8.740 8.740 8.371 0.369 RESID 33 (K): N 127.972 127.972 123.992 3.980 RESID 33 (K): HA 4.339 4.339 4.299 0.040 RESID 33 (K): CA 53.372 53.372 56.938 -3.566 RESID 33 (K): CB 30.439 30.439 33.155 -2.716 RESID 33 (K): H 8.868 8.868 8.810 0.058 RESID 34 (K): N 120.697 120.697 120.221 0.476 RESID 34 (K): HA 4.393 4.393 4.314 0.079 RESID 34 (K): CA 54.385 54.385 56.559 -2.175 RESID 34 (K): CB 30.651 30.651 32.428 -1.777 RESID 34 (K): H 8.300 8.300 8.517 -0.217 RESID 35 (G): N 109.787 109.787 106.596 3.191 RESID 35 (G): CA 40.646 40.646 44.522 -3.876 RESID 35 (G): H 8.518 8.518 7.400 1.118 RESID 36 (C): N 122.657 122.657 120.805 1.852 RESID 36 (C): HA 3.994 3.994 3.997 -0.003 RESID 36 (C): CA 57.328 57.328 58.520 -1.192 RESID 36 (C): CB 27.259 27.259 27.641 -0.382 RESID 36 (C): H 8.249 8.249 8.192 0.057 RESID 37 (W): N 132.646 132.646 125.661 6.985 RESID 37 (W): HA 4.763 4.763 4.581 0.182 RESID 37 (W): CA 54.955 54.955 57.212 -2.257 RESID 37 (W): CB 26.102 26.102 29.134 -3.032 RESID 37 (W): H 9.218 9.218 8.300 0.918 RESID 38 (K): N 121.676 121.676 116.949 4.727 RESID 38 (K): HA 4.200 4.200 4.132 0.068 RESID 38 (K): CA 55.916 55.916 57.493 -1.577 RESID 38 (K): CB 31.288 31.288 33.667 -2.379 RESID 38 (K): H 9.626 9.626 7.749 1.877 RESID 39 (C): N 117.746 117.746 113.572 4.174 RESID 39 (C): HA 4.929 4.929 4.833 0.096 RESID 39 (C): CA 56.058 56.058 58.718 -2.660 RESID 39 (C): CB 29.705 29.705 29.445 0.261 RESID 39 (C): H 8.612 8.612 7.911 0.701 RESID 40 (G): N 113.510 113.510 111.276 2.234 RESID 40 (G): CA 43.398 43.398 45.030 -1.632 RESID 40 (G): H 8.050 8.050 8.075 -0.025 RESID 41 (K): N 121.911 121.911 121.539 0.372 RESID 41 (K): HA 4.296 4.296 4.436 -0.140 RESID 41 (K): CA 54.068 54.068 55.900 -1.831 RESID 41 (K): CB 30.765 30.765 33.445 -2.680 RESID 41 (K): H 8.340 8.340 7.566 0.774 RESID 42 (E): N 119.418 119.418 119.268 0.150 RESID 42 (E): HA 4.116 4.116 4.412 -0.296 RESID 42 (E): CA 54.054 54.054 56.356 -2.303 RESID 42 (E): CB 27.786 27.786 30.345 -2.559 RESID 42 (E): H 8.501 8.501 8.518 -0.017 RESID 43 (G): N 107.782 107.782 108.769 -0.987 RESID 43 (G): CA 42.789 42.789 46.008 -3.219 RESID 43 (G): H 8.719 8.719 8.900 -0.181 RESID 44 (H): N 111.284 111.284 115.491 -4.207 RESID 44 (H): HA 4.587 4.587 4.701 -0.114 RESID 44 (H): CA 52.665 52.665 54.259 -1.594 RESID 44 (H): CB 27.416 27.416 30.385 -2.969 RESID 44 (H): H 6.810 6.810 7.768 -0.958 RESID 45 (Q): N 117.297 117.297 118.924 -1.627 RESID 45 (Q): HA 3.773 3.773 4.370 -0.597 RESID 45 (Q): CA 51.454 51.454 54.049 -2.595 RESID 45 (Q): CB 28.905 28.905 30.885 -1.980 RESID 45 (Q): H 8.781 8.781 8.531 0.250 RESID 46 (M): N 117.926 117.926 119.836 -1.910 RESID 46 (M): HA 4.820 4.820 4.288 0.532 RESID 46 (M): CA 57.542 57.542 58.136 -0.594 RESID 46 (M): CB 29.549 29.549 32.236 -2.688 RESID 46 (M): H 9.008 9.008 8.512 0.496 RESID 47 (K): N 117.631 117.631 115.915 1.716 RESID 47 (K): HA 3.448 3.448 4.172 -0.724 RESID 47 (K): CA 54.988 54.988 57.643 -2.655 RESID 47 (K): CB 28.285 28.285 31.850 -3.565 RESID 47 (K): H 6.430 6.430 7.709 -1.279 RESID 48 (D): N 117.363 117.363 119.861 -2.498 RESID 48 (D): HA 4.780 4.780 4.620 0.160 RESID 48 (D): CA 50.600 50.600 55.383 -4.783 RESID 48 (D): CB 40.029 40.029 41.826 -1.797 RESID 48 (D): H 7.560 7.560 7.818 -0.258 RESID 49 (C): N 122.910 122.910 120.943 1.967 RESID 49 (C): HA 3.682 3.682 4.430 -0.748 RESID 49 (C): CA 59.557 59.557 58.361 1.196 RESID 49 (C): CB 28.040 28.040 24.684 3.356 RESID 49 (C): H 7.091 7.091 7.741 -0.650 RESID 50 (T): N 119.675 119.675 119.266 0.409 RESID 50 (T): HA 4.293 4.293 4.153 0.140 RESID 50 (T): CA 58.855 58.855 64.511 -5.656 RESID 50 (T): CB 66.355 66.355 68.956 -2.601 RESID 50 (T): H 8.139 8.139 8.166 -0.027 RESID 51 (E): N 124.935 124.935 121.077 3.858 RESID 51 (E): HA 4.164 4.164 4.715 -0.551 RESID 51 (E): CA 54.061 54.061 55.355 -1.294 RESID 51 (E): CB 27.130 27.130 31.281 -4.151 RESID 51 (E): H 8.551 8.551 8.403 0.148 RESID 52 (R): N 122.624 122.624 120.709 1.915 RESID 52 (R): HA 4.248 4.248 4.532 -0.284 RESID 52 (R): CA 53.402 53.402 55.747 -2.345 RESID 52 (R): CB 28.028 28.028 31.454 -3.426 RESID 52 (R): H 8.287 8.287 8.466 -0.179 RESID 53 (Q): N 121.647 121.647 120.496 1.151 RESID 53 (Q): HA 4.248 4.248 4.864 -0.616 RESID 53 (Q): CA 52.946 52.946 54.742 -1.796 RESID 53 (Q): CB 26.794 26.794 31.669 -4.875 RESID 53 (Q): H 8.381 8.381 8.710 -0.329 RESID 54 (A): N 125.878 125.878 124.331 1.547 RESID 54 (A): HA 4.296 4.296 4.614 -0.318 RESID 54 (A): CA 49.575 49.575 52.014 -2.439 RESID 54 (A): CB 16.704 16.704 19.443 -2.739 RESID 54 (A): H 8.338 8.338 8.887 -0.549 N HA C CA CB H RESID 3 (K): 2.926 0.052 ----- -3.779 -2.401 -0.187 RESID 4 (G): 4.339 ----- ----- -1.099 ----- 0.845 RESID 5 (N): 0.163 0.179 ----- -4.053 -2.217 -0.130 RESID 6 (F): 3.030 -0.085 ----- -1.083 -3.409 0.543 RESID 7 (R): 1.314 -0.038 ----- -3.939 -2.113 -0.510 RESID 8 (N): -0.993 -0.279 ----- -3.553 -5.655 -0.908 RESID 9 (Q): 2.688 -0.238 ----- -2.937 -4.965 -0.687 RESID 10 (R): -0.525 -0.058 ----- -3.645 -2.605 -0.312 RESID 11 (K): -0.683 0.170 ----- -4.915 -0.794 -0.708 RESID 12 (T): 1.746 -0.239 ----- -2.495 -5.120 0.296 RESID 13 (V): -0.740 -0.234 ----- -1.070 -3.833 -0.116 RESID 14 (K): -3.544 -0.083 ----- -2.756 -3.437 0.046 RESID 15 (C): 3.490 0.056 ----- -1.968 0.221 -0.206 RESID 16 (F): 4.827 0.349 ----- -1.772 -1.612 0.955 RESID 17 (N): 0.505 -0.166 ----- -2.254 -2.392 1.716 RESID 18 (C): 3.144 -0.032 ----- -0.713 1.244 0.973 RESID 19 (G): 2.732 ----- ----- -1.939 ----- -0.832 RESID 20 (K): 0.204 -0.120 ----- -1.671 -3.388 0.638 RESID 21 (E): -1.983 0.293 ----- -4.907 -1.951 -0.388 RESID 22 (G): -1.832 ----- ----- -2.769 ----- 0.107 RESID 23 (H): -2.086 -0.464 ----- -2.388 -4.329 -0.195 RESID 24 (I): -7.827 -0.098 ----- -1.898 -3.180 -1.226 RESID 25 (A): -2.224 0.672 ----- -1.739 -1.456 0.533 RESID 26 (K): -0.216 -1.380 ----- -3.584 -0.939 -1.974 RESID 27 (N): -1.808 0.099 ----- -3.440 -1.215 -0.246 RESID 28 (C): 2.379 -0.442 ----- -1.223 -0.069 -0.675 RESID 29 (R): 2.670 0.044 ----- -3.541 -3.139 0.414 RESID 30 (A): 3.536 -0.105 ----- -2.425 -3.391 1.275 RESID 31 (P): ----- -0.275 ----- -2.858 -4.149 ----- RESID 32 (R): 2.416 -0.460 ----- -2.007 -4.450 0.369 RESID 33 (K): 3.980 0.040 ----- -3.566 -2.716 0.058 RESID 34 (K): 0.476 0.079 ----- -2.175 -1.777 -0.217 RESID 35 (G): 3.191 ----- ----- -3.876 ----- 1.118 RESID 36 (C): 1.852 -0.003 ----- -1.192 -0.382 0.057 RESID 37 (W): 6.985 0.182 ----- -2.257 -3.032 0.918 RESID 38 (K): 4.727 0.068 ----- -1.577 -2.379 1.877 RESID 39 (C): 4.174 0.096 ----- -2.660 0.261 0.701 RESID 40 (G): 2.234 ----- ----- -1.632 ----- -0.025 RESID 41 (K): 0.372 -0.140 ----- -1.831 -2.680 0.774 RESID 42 (E): 0.150 -0.296 ----- -2.303 -2.559 -0.017 RESID 43 (G): -0.987 ----- ----- -3.219 ----- -0.181 RESID 44 (H): -4.207 -0.114 ----- -1.594 -2.969 -0.958 RESID 45 (Q): -1.627 -0.597 ----- -2.595 -1.980 0.250 RESID 46 (M): -1.910 0.532 ----- -0.594 -2.688 0.496 RESID 47 (K): 1.716 -0.724 ----- -2.655 -3.565 -1.279 RESID 48 (D): -2.498 0.160 ----- -4.783 -1.797 -0.258 RESID 49 (C): 1.967 -0.748 ----- 1.196 3.356 -0.650 RESID 50 (T): 0.409 0.140 ----- -5.656 -2.601 -0.027 RESID 51 (E): 3.858 -0.551 ----- -1.294 -4.151 0.148 RESID 52 (R): 1.915 -0.284 ----- -2.345 -3.426 -0.179 RESID 53 (Q): 1.151 -0.616 ----- -1.796 -4.875 -0.329 RESID 54 (A): 1.547 -0.318 ----- -2.439 -2.739 -0.549 DATA CS_STAT_INFO N RMS: 2.827 ppm Count: 52 Average Difference: -0.939 +/- 2.693 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 59 Average Difference: 0.091 +/- 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: 2.771 ppm Count: 53 Average Difference: 2.481 +/- 1.245 ppm DATA CS_STAT_INFO CB RMS: 3.069 ppm Count: 47 Average Difference: 2.528 +/- 1.760 ppm DATA CS_STAT_INFO HN RMS: 0.737 ppm Count: 52 Average Difference: -0.025 +/- 0.744 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 125.073 125.073 123.970 1.103 RESID 2 (Q): HA 4.309 4.309 4.539 -0.230 RESID 2 (Q): CA 52.755 52.755 54.719 -1.964 RESID 2 (Q): CB 26.728 26.728 30.507 -3.779 RESID 2 (Q): H 8.503 8.503 8.134 0.369 RESID 3 (K): N 123.202 123.202 123.099 0.103 RESID 3 (K): HA 4.271 4.271 4.136 0.135 RESID 3 (K): CA 53.658 53.658 58.147 -4.489 RESID 3 (K): CB 30.442 30.442 32.314 -1.872 RESID 3 (K): H 8.414 8.414 8.940 -0.526 RESID 4 (G): N 109.574 109.574 104.933 4.641 RESID 4 (G): CA 42.455 42.455 45.247 -2.792 RESID 4 (G): H 8.394 8.394 8.638 -0.244 RESID 5 (N): N 118.311 118.311 118.346 -0.035 RESID 5 (N): HA 4.625 4.625 4.343 0.282 RESID 5 (N): CA 50.146 50.146 54.917 -4.771 RESID 5 (N): CB 36.059 36.059 38.556 -2.497 RESID 5 (N): H 8.240 8.240 7.710 0.530 RESID 6 (F): N 120.460 120.460 118.932 1.528 RESID 6 (F): HA 4.541 4.541 4.586 -0.045 RESID 6 (F): CA 55.112 55.112 56.907 -1.795 RESID 6 (F): CB 36.457 36.457 40.025 -3.568 RESID 6 (F): H 8.164 8.164 7.397 0.767 RESID 7 (R): N 121.606 121.606 123.812 -2.206 RESID 7 (R): HA 4.193 4.193 4.349 -0.156 RESID 7 (R): CA 53.586 53.586 56.404 -2.818 RESID 7 (R): CB 27.788 27.788 29.895 -2.107 RESID 7 (R): H 8.184 8.184 8.742 -0.558 RESID 8 (N): N 118.773 118.773 119.134 -0.361 RESID 8 (N): HA 4.570 4.570 4.909 -0.339 RESID 8 (N): CA 50.518 50.518 53.097 -2.579 RESID 8 (N): CB 35.894 35.894 39.972 -4.078 RESID 8 (N): H 8.294 8.294 8.605 -0.311 RESID 9 (Q): N 120.522 120.522 118.602 1.920 RESID 9 (Q): HA 4.245 4.245 4.340 -0.095 RESID 9 (Q): CA 53.202 53.202 56.570 -3.368 RESID 9 (Q): CB 26.688 26.688 30.016 -3.328 RESID 9 (Q): H 8.218 8.218 7.774 0.444 RESID 10 (R): N 121.826 121.826 122.075 -0.249 RESID 10 (R): HA 4.244 4.244 4.303 -0.059 RESID 10 (R): CA 53.208 53.208 56.567 -3.359 RESID 10 (R): CB 27.939 27.939 30.493 -2.554 RESID 10 (R): H 8.273 8.273 8.482 -0.209 RESID 11 (K): N 122.737 122.737 123.530 -0.793 RESID 11 (K): HA 4.263 4.263 3.965 0.298 RESID 11 (K): CA 53.578 53.578 58.253 -4.675 RESID 11 (K): CB 30.323 30.323 32.085 -1.762 RESID 11 (K): H 8.299 8.299 9.042 -0.743 RESID 12 (T): N 116.442 116.442 114.983 1.459 RESID 12 (T): HA 4.254 4.254 4.451 -0.197 RESID 12 (T): CA 58.726 58.726 61.512 -2.786 RESID 12 (T): CB 66.915 66.915 71.925 -5.010 RESID 12 (T): H 8.088 8.088 8.101 -0.013 RESID 13 (V): N 122.626 122.626 121.579 1.047 RESID 13 (V): HA 4.021 4.021 4.343 -0.322 RESID 13 (V): CA 58.497 58.497 59.080 -0.583 RESID 13 (V): CB 30.485 30.485 33.962 -3.477 RESID 13 (V): H 8.209 8.209 8.364 -0.155 RESID 14 (K): N 123.504 123.504 127.398 -3.894 RESID 14 (K): HA 4.412 4.412 4.455 -0.043 RESID 14 (K): CA 51.599 51.599 54.265 -2.666 RESID 14 (K): CB 31.540 31.540 34.410 -2.869 RESID 14 (K): H 8.012 8.012 8.051 -0.039 RESID 15 (C): N 129.731 129.731 126.434 3.297 RESID 15 (C): HA 4.215 4.215 4.079 0.136 RESID 15 (C): CA 56.967 56.967 58.843 -1.876 RESID 15 (C): CB 27.829 27.829 27.590 0.239 RESID 15 (C): H 8.256 8.256 8.507 -0.251 RESID 16 (F): N 128.836 128.836 123.600 5.236 RESID 16 (F): HA 4.615 4.615 4.261 0.354 RESID 16 (F): CA 56.137 56.137 57.491 -1.354 RESID 16 (F): CB 37.103 37.103 38.602 -1.499 RESID 16 (F): H 9.299 9.299 8.280 1.019 RESID 17 (N): N 118.280 118.280 117.913 0.367 RESID 17 (N): HA 3.816 3.816 4.085 -0.269 RESID 17 (N): CA 53.075 53.075 55.430 -2.355 RESID 17 (N): CB 36.212 36.212 38.690 -2.478 RESID 17 (N): H 9.156 9.156 7.404 1.752 RESID 18 (C): N 116.876 116.876 113.923 2.953 RESID 18 (C): HA 4.696 4.696 4.624 0.072 RESID 18 (C): CA 56.126 56.126 57.474 -1.348 RESID 18 (C): CB 29.066 29.066 28.470 0.596 RESID 18 (C): H 8.489 8.489 7.397 1.092 RESID 19 (G): N 112.394 112.394 110.294 2.100 RESID 19 (G): CA 43.589 43.589 45.312 -1.723 RESID 19 (G): H 7.703 7.703 8.145 -0.442 RESID 20 (K): N 120.951 120.951 120.593 0.358 RESID 20 (K): HA 4.364 4.364 4.491 -0.127 RESID 20 (K): CA 53.066 53.066 54.712 -1.646 RESID 20 (K): CB 30.653 30.653 33.999 -3.346 RESID 20 (K): H 8.162 8.162 7.277 0.885 RESID 21 (E): N 119.095 119.095 120.331 -1.236 RESID 21 (E): HA 4.602 4.602 4.408 0.194 RESID 21 (E): CA 53.327 53.327 58.118 -4.791 RESID 21 (E): CB 28.049 28.049 30.149 -2.100 RESID 21 (E): H 8.454 8.454 8.767 -0.313 RESID 22 (G): N 107.727 107.727 108.857 -1.130 RESID 22 (G): CA 42.965 42.965 45.938 -2.973 RESID 22 (G): H 8.639 8.639 8.477 0.162 RESID 23 (H): N 113.019 113.019 115.296 -2.277 RESID 23 (H): HA 4.613 4.613 5.082 -0.469 RESID 23 (H): CA 52.409 52.409 54.800 -2.391 RESID 23 (H): CB 27.389 27.389 31.683 -4.294 RESID 23 (H): H 6.992 6.992 7.184 -0.192 RESID 24 (I): N 105.931 105.931 113.342 -7.411 RESID 24 (I): HA 4.313 4.313 4.344 -0.031 RESID 24 (I): CA 56.515 56.515 58.368 -1.853 RESID 24 (I): CB 38.320 38.320 41.639 -3.320 RESID 24 (I): H 7.578 7.578 8.772 -1.194 RESID 25 (A): N 122.665 122.665 124.582 -1.917 RESID 25 (A): HA 4.521 4.521 3.787 0.734 RESID 25 (A): CA 53.097 53.097 54.773 -1.676 RESID 25 (A): CB 16.460 16.460 17.765 -1.305 RESID 25 (A): H 8.944 8.944 8.359 0.585 RESID 26 (K): N 117.327 117.327 117.664 -0.337 RESID 26 (K): HA 2.735 2.735 4.109 -1.374 RESID 26 (K): CA 55.268 55.268 59.263 -3.995 RESID 26 (K): CB 31.527 31.527 32.383 -0.856 RESID 26 (K): H 6.448 6.448 8.406 -1.958 RESID 27 (N): N 111.844 111.844 114.178 -2.334 RESID 27 (N): HA 4.844 4.844 4.738 0.106 RESID 27 (N): CA 48.766 48.766 52.118 -3.352 RESID 27 (N): CB 37.372 37.372 38.407 -1.035 RESID 27 (N): H 7.536 7.536 7.782 -0.246 RESID 28 (C): N 122.908 122.908 119.580 3.328 RESID 28 (C): HA 3.590 3.590 4.032 -0.442 RESID 28 (C): CA 58.923 58.923 60.230 -1.307 RESID 28 (C): CB 28.111 28.111 27.966 0.145 RESID 28 (C): H 7.195 7.195 7.989 -0.794 RESID 29 (R): N 129.416 129.416 126.691 2.725 RESID 29 (R): HA 4.446 4.446 4.521 -0.075 RESID 29 (R): CA 52.480 52.480 55.636 -3.156 RESID 29 (R): CB 27.564 27.564 29.950 -2.386 RESID 29 (R): H 8.885 8.885 8.544 0.341 RESID 30 (A): N 127.959 127.959 125.590 2.369 RESID 30 (A): HA 4.475 4.475 4.548 -0.073 RESID 30 (A): CA 48.220 48.220 50.248 -2.028 RESID 30 (A): CB 15.112 15.112 18.161 -3.049 RESID 30 (A): H 8.744 8.744 7.444 1.300 RESID 31 (P): HA 4.238 4.238 4.434 -0.196 RESID 31 (P): CA 60.017 60.017 62.942 -2.925 RESID 31 (P): CB 28.726 28.726 32.430 -3.704 RESID 32 (R): N 123.635 123.635 122.351 1.284 RESID 32 (R): HA 4.391 4.391 4.805 -0.414 RESID 32 (R): CA 53.336 53.336 55.557 -2.221 RESID 32 (R): CB 27.689 27.689 31.961 -4.272 RESID 32 (R): H 8.740 8.740 8.346 0.394 RESID 33 (K): N 127.972 127.972 123.516 4.456 RESID 33 (K): HA 4.339 4.339 4.268 0.071 RESID 33 (K): CA 53.372 53.372 56.859 -3.487 RESID 33 (K): CB 30.439 30.439 33.115 -2.676 RESID 33 (K): H 8.868 8.868 8.666 0.202 RESID 34 (K): N 120.697 120.697 120.238 0.459 RESID 34 (K): HA 4.393 4.393 4.374 0.019 RESID 34 (K): CA 54.385 54.385 55.926 -1.541 RESID 34 (K): CB 30.651 30.651 32.323 -1.672 RESID 34 (K): H 8.300 8.300 8.542 -0.242 RESID 35 (G): N 109.787 109.787 106.290 3.497 RESID 35 (G): CA 40.646 40.646 44.465 -3.819 RESID 35 (G): H 8.518 8.518 7.347 1.171 RESID 36 (C): N 122.657 122.657 120.070 2.587 RESID 36 (C): HA 3.994 3.994 4.183 -0.189 RESID 36 (C): CA 57.328 57.328 58.261 -0.933 RESID 36 (C): CB 27.259 27.259 27.948 -0.689 RESID 36 (C): H 8.249 8.249 8.084 0.165 RESID 37 (W): N 132.646 132.646 125.888 6.758 RESID 37 (W): HA 4.763 4.763 4.630 0.133 RESID 37 (W): CA 54.955 54.955 57.278 -2.323 RESID 37 (W): CB 26.102 26.102 29.262 -3.160 RESID 37 (W): H 9.218 9.218 8.357 0.861 RESID 38 (K): N 121.676 121.676 117.597 4.079 RESID 38 (K): HA 4.200 4.200 4.117 0.083 RESID 38 (K): CA 55.916 55.916 58.324 -2.408 RESID 38 (K): CB 31.288 31.288 33.847 -2.559 RESID 38 (K): H 9.626 9.626 7.833 1.793 RESID 39 (C): N 117.746 117.746 113.242 4.504 RESID 39 (C): HA 4.929 4.929 4.787 0.142 RESID 39 (C): CA 56.058 56.058 57.657 -1.599 RESID 39 (C): CB 29.705 29.705 28.917 0.788 RESID 39 (C): H 8.612 8.612 7.696 0.916 RESID 40 (G): N 113.510 113.510 110.337 3.173 RESID 40 (G): CA 43.398 43.398 45.289 -1.891 RESID 40 (G): H 8.050 8.050 8.369 -0.319 RESID 41 (K): N 121.911 121.911 121.667 0.244 RESID 41 (K): HA 4.296 4.296 4.327 -0.031 RESID 41 (K): CA 54.068 54.068 56.007 -1.939 RESID 41 (K): CB 30.765 30.765 33.238 -2.473 RESID 41 (K): H 8.340 8.340 7.460 0.880 RESID 42 (E): N 119.418 119.418 119.704 -0.286 RESID 42 (E): HA 4.116 4.116 4.033 0.083 RESID 42 (E): CA 54.054 54.054 56.651 -2.597 RESID 42 (E): CB 27.786 27.786 30.224 -2.438 RESID 42 (E): H 8.501 8.501 8.398 0.103 RESID 43 (G): N 107.782 107.782 111.651 -3.869 RESID 43 (G): CA 42.789 42.789 45.657 -2.868 RESID 43 (G): H 8.719 8.719 8.624 0.095 RESID 44 (H): N 111.284 111.284 121.334 -10.050 RESID 44 (H): HA 4.587 4.587 4.626 -0.039 RESID 44 (H): CA 52.665 52.665 55.042 -2.377 RESID 44 (H): CB 27.416 27.416 30.529 -3.113 RESID 44 (H): H 6.810 6.810 7.918 -1.108 RESID 45 (Q): N 117.297 117.297 119.342 -2.045 RESID 45 (Q): HA 3.773 3.773 4.289 -0.516 RESID 45 (Q): CA 51.454 51.454 54.570 -3.116 RESID 45 (Q): CB 28.905 28.905 30.266 -1.361 RESID 45 (Q): H 8.781 8.781 8.712 0.069 RESID 46 (M): N 117.926 117.926 122.442 -4.516 RESID 46 (M): HA 4.820 4.820 4.340 0.480 RESID 46 (M): CA 57.542 57.542 58.144 -0.602 RESID 46 (M): CB 29.549 29.549 32.248 -2.699 RESID 46 (M): H 9.008 9.008 8.634 0.374 RESID 47 (K): N 117.631 117.631 116.066 1.565 RESID 47 (K): HA 3.448 3.448 4.154 -0.706 RESID 47 (K): CA 54.988 54.988 58.047 -3.059 RESID 47 (K): CB 28.285 28.285 31.821 -3.536 RESID 47 (K): H 6.430 6.430 7.859 -1.429 RESID 48 (D): N 117.363 117.363 119.913 -2.550 RESID 48 (D): HA 4.780 4.780 4.599 0.181 RESID 48 (D): CA 50.600 50.600 55.093 -4.493 RESID 48 (D): CB 40.029 40.029 41.707 -1.678 RESID 48 (D): H 7.560 7.560 7.794 -0.234 RESID 49 (C): N 122.910 122.910 119.546 3.364 RESID 49 (C): HA 3.682 3.682 4.207 -0.525 RESID 49 (C): CA 59.557 59.557 59.590 -0.033 RESID 49 (C): CB 28.040 28.040 27.320 0.720 RESID 49 (C): H 7.091 7.091 7.677 -0.586 RESID 50 (T): N 119.675 119.675 122.619 -2.944 RESID 50 (T): HA 4.293 4.293 4.240 0.053 RESID 50 (T): CA 58.855 58.855 63.595 -4.740 RESID 50 (T): CB 66.355 66.355 68.968 -2.613 RESID 50 (T): H 8.139 8.139 8.553 -0.414 RESID 51 (E): N 124.935 124.935 123.003 1.932 RESID 51 (E): HA 4.164 4.164 4.510 -0.346 RESID 51 (E): CA 54.061 54.061 55.399 -1.338 RESID 51 (E): CB 27.130 27.130 30.774 -3.644 RESID 51 (E): H 8.551 8.551 8.411 0.141 RESID 52 (R): N 122.624 122.624 121.669 0.955 RESID 52 (R): HA 4.248 4.248 4.371 -0.123 RESID 52 (R): CA 53.402 53.402 55.513 -2.111 RESID 52 (R): CB 28.028 28.028 31.065 -3.037 RESID 52 (R): H 8.287 8.287 8.507 -0.220 RESID 53 (Q): N 121.647 121.647 119.492 2.155 RESID 53 (Q): HA 4.248 4.248 4.250 -0.002 RESID 53 (Q): CA 52.946 52.946 55.788 -2.842 RESID 53 (Q): CB 26.794 26.794 29.146 -2.352 RESID 53 (Q): H 8.381 8.381 8.368 0.013 RESID 54 (A): N 125.878 125.878 123.370 2.508 RESID 54 (A): HA 4.296 4.296 4.541 -0.245 RESID 54 (A): CA 49.575 49.575 51.848 -2.273 RESID 54 (A): CB 16.704 16.704 21.257 -4.553 RESID 54 (A): H 8.338 8.338 8.256 0.082 N HA C CA CB H RESID 3 (K): 0.103 0.135 ----- -4.489 -1.872 -0.526 RESID 4 (G): 4.641 ----- ----- -2.792 ----- -0.244 RESID 5 (N): -0.035 0.282 ----- -4.771 -2.497 0.530 RESID 6 (F): 1.528 -0.045 ----- -1.795 -3.568 0.767 RESID 7 (R): -2.206 -0.156 ----- -2.818 -2.107 -0.558 RESID 8 (N): -0.361 -0.339 ----- -2.579 -4.078 -0.311 RESID 9 (Q): 1.920 -0.095 ----- -3.368 -3.328 0.444 RESID 10 (R): -0.249 -0.059 ----- -3.359 -2.554 -0.209 RESID 11 (K): -0.793 0.298 ----- -4.675 -1.762 -0.743 RESID 12 (T): 1.459 -0.197 ----- -2.786 -5.010 -0.013 RESID 13 (V): 1.047 -0.322 ----- -0.583 -3.477 -0.155 RESID 14 (K): -3.894 -0.043 ----- -2.666 -2.869 -0.039 RESID 15 (C): 3.297 0.136 ----- -1.876 0.239 -0.251 RESID 16 (F): 5.236 0.354 ----- -1.354 -1.499 1.019 RESID 17 (N): 0.367 -0.269 ----- -2.355 -2.478 1.752 RESID 18 (C): 2.953 0.072 ----- -1.348 0.596 1.092 RESID 19 (G): 2.100 ----- ----- -1.723 ----- -0.442 RESID 20 (K): 0.358 -0.127 ----- -1.646 -3.346 0.885 RESID 21 (E): -1.236 0.194 ----- -4.791 -2.100 -0.313 RESID 22 (G): -1.130 ----- ----- -2.973 ----- 0.162 RESID 23 (H): -2.277 -0.469 ----- -2.391 -4.294 -0.192 RESID 24 (I): -7.411 -0.031 ----- -1.853 -3.320 -1.194 RESID 25 (A): -1.917 0.734 ----- -1.676 -1.305 0.585 RESID 26 (K): -0.337 -1.374 ----- -3.995 -0.856 -1.958 RESID 27 (N): -2.334 0.106 ----- -3.352 -1.035 -0.246 RESID 28 (C): 3.328 -0.442 ----- -1.307 0.145 -0.794 RESID 29 (R): 2.725 -0.075 ----- -3.156 -2.386 0.341 RESID 30 (A): 2.369 -0.073 ----- -2.028 -3.049 1.300 RESID 31 (P): ----- -0.196 ----- -2.925 -3.704 ----- RESID 32 (R): 1.284 -0.414 ----- -2.221 -4.272 0.394 RESID 33 (K): 4.456 0.071 ----- -3.487 -2.676 0.202 RESID 34 (K): 0.459 0.019 ----- -1.541 -1.672 -0.242 RESID 35 (G): 3.497 ----- ----- -3.819 ----- 1.171 RESID 36 (C): 2.587 -0.189 ----- -0.933 -0.689 0.165 RESID 37 (W): 6.758 0.133 ----- -2.323 -3.160 0.861 RESID 38 (K): 4.079 0.083 ----- -2.408 -2.559 1.793 RESID 39 (C): 4.504 0.142 ----- -1.599 0.788 0.916 RESID 40 (G): 3.173 ----- ----- -1.891 ----- -0.319 RESID 41 (K): 0.244 -0.031 ----- -1.939 -2.473 0.880 RESID 42 (E): -0.286 0.083 ----- -2.597 -2.438 0.103 RESID 43 (G): -3.869 ----- ----- -2.868 ----- 0.095 RESID 44 (H): -10.050 -0.039 ----- -2.377 -3.113 -1.108 RESID 45 (Q): -2.045 -0.516 ----- -3.116 -1.361 0.069 RESID 46 (M): -4.516 0.480 ----- -0.602 -2.699 0.374 RESID 47 (K): 1.565 -0.706 ----- -3.059 -3.536 -1.429 RESID 48 (D): -2.550 0.181 ----- -4.493 -1.678 -0.234 RESID 49 (C): 3.364 -0.525 ----- -0.033 0.720 -0.586 RESID 50 (T): -2.944 0.053 ----- -4.740 -2.613 -0.414 RESID 51 (E): 1.932 -0.346 ----- -1.338 -3.644 0.141 RESID 52 (R): 0.955 -0.123 ----- -2.111 -3.037 -0.220 RESID 53 (Q): 2.155 -0.002 ----- -2.842 -2.352 0.013 RESID 54 (A): 2.508 -0.245 ----- -2.273 -4.553 0.082 DATA CS_STAT_INFO N RMS: 3.160 ppm Count: 52 Average Difference: -0.531 +/- 3.146 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 59 Average Difference: 0.035 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.761 ppm Count: 53 Average Difference: 2.528 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 2.761 ppm Count: 47 Average Difference: 2.390 +/- 1.397 ppm DATA CS_STAT_INFO HN RMS: 0.741 ppm Count: 52 Average Difference: -0.072 +/- 0.745 ppm