For BMRB entry 25593: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): N 118.760 118.760 120.576 -1.816 RESID 2 (E): HA 4.372 4.372 4.453 -0.081 RESID 2 (E): C 175.583 175.583 176.750 -1.167 RESID 2 (E): CA 55.730 55.730 55.988 -0.258 RESID 2 (E): CB 28.730 28.730 30.863 -2.134 RESID 2 (E): H 8.280 8.280 8.184 0.096 RESID 3 (Q): N 120.729 120.729 121.198 -0.469 RESID 3 (Q): HA 4.382 4.382 4.118 0.264 RESID 3 (Q): C 175.292 175.292 176.822 -1.530 RESID 3 (Q): CA 55.568 55.568 57.878 -2.310 RESID 3 (Q): CB 28.636 28.636 29.067 -0.431 RESID 3 (Q): H 8.305 8.305 8.687 -0.382 RESID 4 (R): N 121.585 121.585 117.968 3.617 RESID 4 (R): HA 4.408 4.408 4.385 0.023 RESID 4 (R): C 175.148 175.148 176.692 -1.544 RESID 4 (R): CA 55.489 55.489 55.663 -0.174 RESID 4 (R): H 8.276 8.276 8.490 -0.214 RESID 5 (A): N 124.519 124.519 122.520 1.999 RESID 5 (A): HA 4.428 4.428 4.262 0.166 RESID 5 (A): C 176.749 176.749 176.723 0.026 RESID 5 (A): CA 51.690 51.690 52.451 -0.761 RESID 5 (A): CB 19.014 19.014 17.344 1.670 RESID 5 (A): H 8.308 8.308 8.191 0.117 RESID 6 (S): N 115.814 115.814 115.722 0.092 RESID 6 (S): HA 4.871 4.871 4.771 0.100 RESID 6 (S): C 176.747 176.747 174.215 2.532 RESID 6 (S): CA 55.980 55.980 56.164 -0.184 RESID 6 (S): CB 63.250 63.250 64.372 -1.122 RESID 6 (S): H 8.361 8.361 8.295 0.066 RESID 7 (P): HA 4.630 4.630 4.354 0.276 RESID 7 (P): CB 31.476 31.476 32.076 -0.600 RESID 8 (L): N 118.675 118.675 118.872 -0.197 RESID 8 (L): HA 4.261 4.261 4.039 0.222 RESID 8 (L): CA 56.770 56.770 58.751 -1.981 RESID 8 (L): CB 41.330 41.330 41.187 0.144 RESID 8 (L): H 8.331 8.331 8.005 0.326 RESID 9 (T): N 112.157 112.157 109.204 2.953 RESID 9 (T): HA 4.007 4.007 3.941 0.066 RESID 9 (T): CA 65.261 65.261 65.774 -0.513 RESID 9 (T): CB 67.855 67.855 68.204 -0.349 RESID 9 (T): H 7.991 7.991 8.191 -0.200 RESID 10 (S): N 118.435 118.435 117.658 0.777 RESID 10 (S): HA 4.401 4.401 4.336 0.065 RESID 10 (S): CA 60.997 60.997 61.258 -0.261 RESID 10 (S): CB 62.679 62.679 63.279 -0.600 RESID 10 (S): H 8.095 8.095 7.569 0.526 RESID 11 (I): N 121.232 121.232 122.723 -1.491 RESID 11 (I): HA 3.930 3.930 3.856 0.074 RESID 11 (I): C 176.437 176.437 177.361 -0.924 RESID 11 (I): CA 63.935 63.935 62.968 0.967 RESID 11 (I): CB 37.602 37.602 37.385 0.218 RESID 11 (I): H 8.071 8.071 7.636 0.435 RESID 12 (I): N 118.699 118.699 120.310 -1.611 RESID 12 (I): HA 3.723 3.723 3.552 0.171 RESID 12 (I): CA 64.523 64.523 66.299 -1.776 RESID 12 (I): CB 37.014 37.014 37.379 -0.365 RESID 12 (I): H 8.293 8.293 8.720 -0.427 RESID 13 (S): N 114.600 114.600 115.547 -0.947 RESID 13 (S): HA 4.119 4.119 4.178 -0.059 RESID 13 (S): CA 62.515 62.515 61.803 0.712 RESID 13 (S): CB 63.745 63.745 62.819 0.926 RESID 13 (S): H 8.032 8.032 7.835 0.197 RESID 14 (A): N 122.392 122.392 125.363 -2.971 RESID 14 (A): HA 4.136 4.136 4.175 -0.039 RESID 14 (A): C 177.857 177.857 179.622 -1.765 RESID 14 (A): CA 54.769 54.769 54.761 0.008 RESID 14 (A): CB 17.885 17.885 18.345 -0.460 RESID 14 (A): H 7.789 7.789 7.412 0.377 RESID 15 (V): N 116.289 116.289 119.545 -3.256 RESID 15 (V): HA 3.608 3.608 3.576 0.032 RESID 15 (V): C 176.687 176.687 178.142 -1.455 RESID 15 (V): CA 66.538 66.538 67.057 -0.519 RESID 15 (V): CB 30.967 30.967 31.338 -0.371 RESID 15 (V): H 8.175 8.175 8.396 -0.221 RESID 16 (V): N 118.137 118.137 119.035 -0.898 RESID 16 (V): HA 3.592 3.592 3.612 -0.020 RESID 16 (V): C 176.669 176.669 178.145 -1.476 RESID 16 (V): CA 66.690 66.690 66.784 -0.094 RESID 16 (V): CB 30.740 30.740 30.517 0.223 RESID 16 (V): H 8.419 8.419 8.004 0.415 RESID 17 (G): N 106.079 106.079 107.867 -1.788 RESID 17 (G): CA 47.389 47.389 47.488 -0.099 RESID 17 (G): H 8.386 8.386 7.711 0.675 RESID 18 (I): N 119.968 119.968 122.256 -2.288 RESID 18 (I): HA 3.711 3.711 3.668 0.043 RESID 18 (I): C 176.690 176.690 177.931 -1.241 RESID 18 (I): CA 64.672 64.672 64.280 0.392 RESID 18 (I): CB 36.978 36.978 37.780 -0.802 RESID 18 (I): H 8.315 8.315 7.539 0.776 RESID 19 (L): N 119.007 119.007 120.912 -1.905 RESID 19 (L): HA 3.989 3.989 3.871 0.118 RESID 19 (L): C 177.788 177.788 178.904 -1.116 RESID 19 (L): CA 57.848 57.848 58.398 -0.550 RESID 19 (L): CB 41.093 41.093 41.584 -0.491 RESID 19 (L): H 8.266 8.266 8.134 0.132 RESID 20 (L): N 117.764 117.764 118.934 -1.170 RESID 20 (L): HA 4.023 4.023 3.938 0.084 RESID 20 (L): C 177.719 177.719 179.155 -1.436 RESID 20 (L): CA 57.833 57.833 58.366 -0.533 RESID 20 (L): CB 41.220 41.220 41.560 -0.340 RESID 20 (L): H 8.479 8.479 8.399 0.080 RESID 21 (V): N 118.067 118.067 118.125 -0.058 RESID 21 (V): HA 3.589 3.589 3.683 -0.094 RESID 21 (V): CA 66.792 66.792 65.796 0.996 RESID 21 (V): CB 30.515 30.515 30.702 -0.187 RESID 21 (V): H 7.960 7.960 7.495 0.465 RESID 22 (V): N 118.895 118.895 120.391 -1.496 RESID 22 (V): HA 3.620 3.620 3.705 -0.085 RESID 22 (V): C 176.982 176.982 177.933 -0.951 RESID 22 (V): CA 66.692 66.692 66.436 0.256 RESID 22 (V): CB 30.606 30.606 31.183 -0.577 RESID 22 (V): H 8.252 8.252 7.775 0.477 RESID 23 (V): N 118.244 118.244 118.512 -0.268 RESID 23 (V): HA 3.558 3.558 3.592 -0.034 RESID 23 (V): C 177.074 177.074 177.992 -0.918 RESID 23 (V): CA 67.076 67.076 66.528 0.548 RESID 23 (V): CB 30.728 30.728 30.949 -0.221 RESID 23 (V): H 8.530 8.530 7.980 0.550 RESID 24 (L): N 118.335 118.335 120.289 -1.954 RESID 24 (L): HA 3.984 3.984 3.987 -0.003 RESID 24 (L): CA 57.647 57.647 57.708 -0.061 RESID 24 (L): CB 40.764 40.764 41.045 -0.281 RESID 24 (L): H 8.562 8.562 7.657 0.905 RESID 25 (G): N 107.097 107.097 107.009 0.088 RESID 25 (G): CA 47.256 47.256 47.537 -0.281 RESID 25 (G): H 8.782 8.782 7.764 1.018 RESID 26 (V): N 121.427 121.427 121.640 -0.213 RESID 26 (V): HA 3.757 3.757 3.829 -0.072 RESID 26 (V): CA 66.563 66.563 65.353 1.210 RESID 26 (V): CB 30.821 30.821 31.168 -0.347 RESID 26 (V): H 8.543 8.543 7.695 0.848 RESID 27 (V): N 119.134 119.134 120.764 -1.630 RESID 27 (V): HA 3.564 3.564 3.766 -0.202 RESID 27 (V): CA 67.046 67.046 65.590 1.456 RESID 27 (V): CB 30.728 30.728 31.259 -0.531 RESID 27 (V): H 8.532 8.532 7.430 1.102 RESID 28 (F): N 117.718 117.718 119.739 -2.021 RESID 28 (F): HA 4.364 4.364 4.239 0.125 RESID 28 (F): C 177.159 177.159 177.976 -0.817 RESID 28 (F): CA 60.848 60.848 61.916 -1.068 RESID 28 (F): CB 38.121 38.121 37.987 0.134 RESID 28 (F): H 8.963 8.963 9.221 -0.258 RESID 29 (G): N 106.830 106.830 107.545 -0.715 RESID 29 (G): CA 47.209 47.209 47.318 -0.109 RESID 29 (G): H 8.766 8.766 8.203 0.563 RESID 30 (I): N 120.740 120.740 123.021 -2.281 RESID 30 (I): HA 3.803 3.803 3.617 0.186 RESID 30 (I): CA 64.534 64.534 65.000 -0.466 RESID 30 (I): CB 37.407 37.407 37.957 -0.550 RESID 30 (I): H 8.444 8.444 7.652 0.792 RESID 31 (L): N 119.572 119.572 119.944 -0.372 RESID 31 (L): HA 4.039 4.039 3.773 0.266 RESID 31 (L): CA 57.962 57.962 58.232 -0.270 RESID 31 (L): CB 41.327 41.327 41.687 -0.360 RESID 31 (L): H 8.331 8.331 7.561 0.770 RESID 32 (I): N 117.771 117.771 118.538 -0.767 RESID 32 (I): HA 3.829 3.829 3.465 0.364 RESID 32 (I): CA 63.503 63.503 65.546 -2.043 RESID 32 (I): CB 37.038 37.038 37.502 -0.464 RESID 32 (I): H 8.536 8.536 7.728 0.808 RESID 33 (K): N 119.817 119.817 118.714 1.103 RESID 33 (K): HA 4.192 4.192 4.009 0.183 RESID 33 (K): CA 57.754 57.754 58.617 -0.863 RESID 33 (K): CB 31.761 31.761 31.855 -0.094 RESID 33 (K): H 8.051 8.051 7.780 0.271 RESID 34 (R): N 117.067 117.067 117.454 -0.387 RESID 34 (R): HA 4.367 4.367 4.201 0.166 RESID 34 (R): CA 56.855 56.855 58.230 -1.375 RESID 34 (R): H 8.265 8.265 7.875 0.390 RESID 35 (R): N 118.245 118.245 120.402 -2.157 RESID 35 (R): HA 4.468 4.468 4.273 0.195 RESID 35 (R): CA 55.811 55.811 58.751 -2.940 RESID 35 (R): CB 29.412 29.412 30.349 -0.937 RESID 35 (R): H 8.011 8.011 7.940 0.071 RESID 36 (Q): N 118.610 118.610 118.142 0.468 RESID 36 (Q): HA 4.240 4.240 4.026 0.214 RESID 36 (Q): C 175.730 175.730 176.424 -0.694 RESID 36 (Q): CA 56.951 56.951 58.721 -1.770 RESID 36 (Q): CB 27.957 27.957 28.798 -0.841 RESID 36 (Q): H 8.122 8.122 8.159 -0.037 RESID 38 (K): N 119.782 119.782 121.038 -1.256 RESID 38 (K): HA 4.370 4.370 4.346 0.024 RESID 38 (K): CA 56.669 56.669 55.191 1.478 RESID 38 (K): CB 32.411 32.411 33.478 -1.067 RESID 38 (K): H 8.206 8.206 7.718 0.488 RESID 39 (I): N 119.330 119.330 121.576 -2.246 RESID 39 (I): HA 4.176 4.176 3.819 0.357 RESID 39 (I): CA 61.404 61.404 63.488 -2.084 RESID 39 (I): CB 37.855 37.855 37.896 -0.041 RESID 39 (I): H 7.990 7.990 8.653 -0.663 RESID 40 (R): N 123.312 123.312 117.428 5.884 RESID 40 (R): HA 4.339 4.339 4.428 -0.089 RESID 40 (R): CA 56.598 56.598 55.365 1.233 RESID 40 (R): CB 30.398 30.398 28.449 1.949 RESID 40 (R): H 8.300 8.300 8.135 0.165 RESID 42 (Y): N 118.798 118.798 117.514 1.284 RESID 42 (Y): HA 4.514 4.514 4.166 0.348 RESID 42 (Y): C 175.692 175.692 178.024 -2.332 RESID 42 (Y): CA 58.744 58.744 61.074 -2.330 RESID 42 (Y): CB 38.315 38.315 37.362 0.952 RESID 42 (Y): H 8.100 8.100 7.873 0.227 RESID 43 (T): N 113.614 113.614 116.522 -2.908 RESID 43 (T): HA 4.263 4.263 3.851 0.412 RESID 43 (T): CA 62.819 62.819 66.581 -3.762 RESID 43 (T): CB 68.991 68.991 68.562 0.429 RESID 43 (T): H 7.675 7.675 8.178 -0.503 RESID 44 (M): N 120.519 120.519 119.702 0.817 RESID 44 (M): HA 4.322 4.322 4.004 0.318 RESID 44 (M): CA 57.528 57.528 59.055 -1.527 RESID 44 (M): H 8.590 8.590 7.596 0.994 RESID 45 (R): N 118.298 118.298 117.888 0.410 RESID 45 (R): HA 4.017 4.017 4.008 0.009 RESID 45 (R): C 177.512 177.512 178.658 -1.146 RESID 45 (R): CA 58.942 58.942 58.664 0.278 RESID 45 (R): CB 29.177 29.177 29.749 -0.572 RESID 45 (R): H 8.347 8.347 7.792 0.555 RESID 46 (R): N 118.625 118.625 118.377 0.248 RESID 46 (R): HA 4.230 4.230 4.329 -0.099 RESID 46 (R): C 177.837 177.837 178.923 -1.086 RESID 46 (R): CA 57.768 57.768 57.145 0.623 RESID 46 (R): CB 29.208 29.208 30.060 -0.852 RESID 46 (R): H 7.877 7.877 7.812 0.065 RESID 47 (L): N 119.569 119.569 121.749 -2.180 RESID 47 (L): HA 4.173 4.173 4.110 0.063 RESID 47 (L): C 178.362 178.362 178.976 -0.614 RESID 47 (L): CA 57.428 57.428 57.529 -0.101 RESID 47 (L): CB 41.223 41.223 41.699 -0.476 RESID 47 (L): H 8.033 8.033 8.108 -0.075 RESID 48 (L): N 118.853 118.853 119.637 -0.784 RESID 48 (L): HA 4.179 4.179 4.002 0.177 RESID 48 (L): CA 56.951 56.951 57.692 -0.741 RESID 48 (L): CB 41.106 41.106 40.480 0.626 RESID 48 (L): H 8.186 8.186 7.950 0.236 RESID 49 (Q): N 118.112 118.112 116.982 1.130 RESID 49 (Q): HA 4.181 4.181 4.140 0.041 RESID 49 (Q): C 177.561 177.561 178.601 -1.040 RESID 49 (Q): CA 57.708 57.708 58.227 -0.519 RESID 49 (Q): CB 27.985 27.985 28.688 -0.703 RESID 49 (Q): H 8.098 8.098 7.608 0.490 RESID 50 (E): N 117.589 117.589 119.913 -2.324 RESID 50 (E): HA 4.364 4.364 4.131 0.233 RESID 50 (E): C 176.653 176.653 178.622 -1.969 RESID 50 (E): CA 56.946 56.946 59.264 -2.318 RESID 50 (E): CB 27.907 27.907 29.085 -1.178 RESID 50 (E): H 8.136 8.136 8.367 -0.231 RESID 51 (T): N 111.513 111.513 112.495 -0.982 RESID 51 (T): HA 4.131 4.131 4.033 0.098 RESID 51 (T): CA 64.151 64.151 65.756 -1.605 RESID 51 (T): CB 68.584 68.584 68.006 0.578 RESID 51 (T): H 7.910 7.910 7.716 0.194 RESID 52 (E): N 118.024 118.024 122.279 -4.255 RESID 52 (E): HA 4.255 4.255 4.108 0.147 RESID 52 (E): C 175.839 175.839 179.071 -3.232 RESID 52 (E): CA 56.734 56.734 59.115 -2.381 RESID 52 (E): CB 27.744 27.744 28.973 -1.229 RESID 52 (E): H 7.945 7.945 7.709 0.236 RESID 53 (L): N 118.383 118.383 120.186 -1.803 RESID 53 (L): HA 4.319 4.319 4.186 0.133 RESID 53 (L): C 176.581 176.581 178.186 -1.605 RESID 53 (L): CA 55.712 55.712 57.641 -1.929 RESID 53 (L): CB 42.123 42.123 41.953 0.170 RESID 53 (L): H 7.756 7.756 8.249 -0.493 RESID 54 (V): N 113.648 113.648 113.385 0.263 RESID 54 (V): HA 4.256 4.256 4.440 -0.184 RESID 54 (V): C 174.764 174.764 175.262 -0.498 RESID 54 (V): CA 61.398 61.398 61.588 -0.190 RESID 54 (V): CB 32.318 32.318 31.871 0.447 RESID 54 (V): H 7.525 7.525 7.625 -0.100 RESID 55 (E): N 121.184 121.184 122.670 -1.486 RESID 55 (E): HA 4.640 4.640 4.711 -0.071 RESID 55 (E): C 173.325 173.325 175.025 -1.700 RESID 55 (E): CA 54.188 54.188 53.051 1.137 RESID 55 (E): CB 27.955 27.955 30.437 -2.482 RESID 55 (E): H 7.997 7.997 7.639 0.358 RESID 56 (P): HA 4.537 4.537 4.509 0.028 RESID 56 (P): CA 63.053 63.053 62.813 0.240 RESID 56 (P): CB 31.273 31.273 32.504 -1.231 RESID 57 (L): N 119.781 119.781 119.989 -0.208 RESID 57 (L): HA 4.443 4.443 4.533 -0.090 RESID 57 (L): C 176.398 176.398 178.196 -1.798 RESID 57 (L): CA 54.443 54.443 54.453 -0.010 RESID 57 (L): CB 42.117 42.117 42.525 -0.408 RESID 57 (L): H 8.084 8.084 8.234 -0.150 N HA C CA CB H RESID 3 (Q): -0.469 0.264 -1.530 -2.310 -0.431 -0.382 RESID 4 (R): 3.617 0.023 -1.544 -0.174 ----- -0.214 RESID 5 (A): 1.999 0.166 0.026 -0.761 1.670 0.117 RESID 6 (S): 0.092 0.100 2.532 -0.184 -1.122 0.066 RESID 7 (P): ----- 0.276 ----- ----- -0.600 ----- RESID 8 (L): -0.197 0.222 ----- -1.981 0.144 0.326 RESID 9 (T): 2.953 0.066 ----- -0.513 -0.349 -0.200 RESID 10 (S): 0.777 0.065 ----- -0.261 -0.600 0.526 RESID 11 (I): -1.491 0.074 -0.924 0.967 0.218 0.435 RESID 12 (I): -1.611 0.171 ----- -1.776 -0.365 -0.427 RESID 13 (S): -0.947 -0.059 ----- 0.712 0.926 0.197 RESID 14 (A): -2.971 -0.039 -1.765 0.008 -0.460 0.377 RESID 15 (V): -3.256 0.032 -1.455 -0.519 -0.371 -0.221 RESID 16 (V): -0.898 -0.020 -1.476 -0.094 0.223 0.415 RESID 17 (G): -1.788 ----- ----- -0.099 ----- 0.675 RESID 18 (I): -2.288 0.043 -1.241 0.392 -0.802 0.776 RESID 19 (L): -1.905 0.118 -1.116 -0.550 -0.491 0.132 RESID 20 (L): -1.170 0.084 -1.436 -0.533 -0.340 0.080 RESID 21 (V): -0.058 -0.094 ----- 0.996 -0.187 0.465 RESID 22 (V): -1.496 -0.085 -0.951 0.256 -0.577 0.477 RESID 23 (V): -0.268 -0.034 -0.918 0.548 -0.221 0.550 RESID 24 (L): -1.954 -0.003 ----- -0.061 -0.281 0.905 RESID 25 (G): 0.088 ----- ----- -0.281 ----- 1.018 RESID 26 (V): -0.213 -0.072 ----- 1.210 -0.347 0.848 RESID 27 (V): -1.630 -0.202 ----- 1.456 -0.531 1.102 RESID 28 (F): -2.021 0.125 -0.817 -1.068 0.134 -0.258 RESID 29 (G): -0.715 ----- ----- -0.109 ----- 0.563 RESID 30 (I): -2.281 0.186 ----- -0.466 -0.550 0.792 RESID 31 (L): -0.372 0.266 ----- -0.270 -0.360 0.770 RESID 32 (I): -0.767 0.364 ----- -2.043 -0.464 0.808 RESID 33 (K): 1.103 0.183 ----- -0.863 -0.094 0.271 RESID 34 (R): -0.387 0.166 ----- -1.375 ----- 0.390 RESID 35 (R): -2.157 0.195 ----- -2.940 -0.937 0.071 RESID 36 (Q): 0.468 0.214 -0.694 -1.770 -0.841 -0.037 RESID 38 (K): -1.256 0.024 ----- 1.478 -1.067 0.488 RESID 39 (I): -2.246 0.357 ----- -2.084 -0.041 -0.663 RESID 40 (R): 5.884 -0.089 ----- 1.233 1.949 0.165 RESID 42 (Y): 1.284 0.348 -2.332 -2.330 0.952 0.227 RESID 43 (T): -2.908 0.412 ----- -3.762 0.429 -0.503 RESID 44 (M): 0.817 0.318 ----- -1.527 ----- 0.994 RESID 45 (R): 0.410 0.009 -1.146 0.278 -0.572 0.555 RESID 46 (R): 0.248 -0.099 -1.086 0.623 -0.852 0.065 RESID 47 (L): -2.180 0.063 -0.614 -0.101 -0.476 -0.075 RESID 48 (L): -0.784 0.177 ----- -0.741 0.626 0.236 RESID 49 (Q): 1.130 0.041 -1.040 -0.519 -0.703 0.490 RESID 50 (E): -2.324 0.233 -1.969 -2.318 -1.178 -0.231 RESID 51 (T): -0.982 0.098 ----- -1.605 0.578 0.194 RESID 52 (E): -4.255 0.147 -3.232 -2.381 -1.229 0.236 RESID 53 (L): -1.803 0.133 -1.605 -1.929 0.170 -0.493 RESID 54 (V): 0.263 -0.184 -0.498 -0.190 0.447 -0.100 RESID 55 (E): -1.486 -0.071 -1.700 1.137 -2.482 0.358 RESID 56 (P): ----- 0.028 ----- 0.240 -1.231 ----- RESID 57 (L): -0.208 -0.090 -1.798 -0.010 -0.408 -0.150 DATA CS_STAT_INFO N RMS: 1.880 ppm Count: 52 Average Difference: 0.662 +/- 1.777 ppm DATA CS_STAT_INFO HA RMS: 0.176 ppm Count: 57 Average Difference: -0.101 +/- 0.145 ppm DATA CS_STAT_INFO C RMS: 1.505 ppm Count: 27 Average Difference: 1.167 +/- 0.969 ppm DATA CS_STAT_INFO CA RMS: 1.310 ppm Count: 53 Average Difference: 0.551 +/- 1.200 ppm DATA CS_STAT_INFO CB RMS: 0.851 ppm Count: 48 Average Difference: 0.317 +/- 0.798 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 52 Average Difference: -0.256 +/- 0.426 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): N 118.760 118.760 119.634 -0.874 RESID 2 (E): HA 4.372 4.372 4.762 -0.390 RESID 2 (E): C 175.583 175.583 175.249 0.334 RESID 2 (E): CA 55.730 55.730 56.221 -0.491 RESID 2 (E): CB 28.730 28.730 30.712 -1.982 RESID 2 (E): H 8.280 8.280 8.555 -0.275 RESID 3 (Q): N 120.729 120.729 118.511 2.218 RESID 3 (Q): HA 4.382 4.382 4.518 -0.136 RESID 3 (Q): C 175.292 175.292 175.398 -0.106 RESID 3 (Q): CA 55.568 55.568 55.693 -0.125 RESID 3 (Q): CB 28.636 28.636 29.474 -0.838 RESID 3 (Q): H 8.305 8.305 8.505 -0.200 RESID 4 (R): N 121.585 121.585 120.539 1.046 RESID 4 (R): HA 4.408 4.408 4.389 0.019 RESID 4 (R): C 175.148 175.148 175.453 -0.305 RESID 4 (R): CA 55.489 55.489 55.785 -0.296 RESID 4 (R): H 8.276 8.276 8.015 0.261 RESID 5 (A): N 124.519 124.519 121.698 2.821 RESID 5 (A): HA 4.428 4.428 4.556 -0.128 RESID 5 (A): C 176.749 176.749 177.165 -0.416 RESID 5 (A): CA 51.690 51.690 51.506 0.184 RESID 5 (A): CB 19.014 19.014 19.857 -0.843 RESID 5 (A): H 8.308 8.308 7.432 0.876 RESID 6 (S): N 115.814 115.814 118.517 -2.703 RESID 6 (S): HA 4.871 4.871 4.681 0.190 RESID 6 (S): C 176.747 176.747 173.943 2.804 RESID 6 (S): CA 55.980 55.980 55.813 0.167 RESID 6 (S): CB 63.250 63.250 63.835 -0.585 RESID 6 (S): H 8.361 8.361 8.203 0.158 RESID 7 (P): HA 4.630 4.630 4.322 0.308 RESID 7 (P): CB 31.476 31.476 32.047 -0.571 RESID 8 (L): N 118.675 118.675 119.741 -1.066 RESID 8 (L): HA 4.261 4.261 4.117 0.144 RESID 8 (L): CA 56.770 56.770 58.745 -1.975 RESID 8 (L): CB 41.330 41.330 40.862 0.468 RESID 8 (L): H 8.331 8.331 8.036 0.295 RESID 9 (T): N 112.157 112.157 109.261 2.896 RESID 9 (T): HA 4.007 4.007 3.912 0.095 RESID 9 (T): CA 65.261 65.261 65.655 -0.394 RESID 9 (T): CB 67.855 67.855 68.246 -0.391 RESID 9 (T): H 7.991 7.991 8.163 -0.172 RESID 10 (S): N 118.435 118.435 117.538 0.897 RESID 10 (S): HA 4.401 4.401 4.279 0.122 RESID 10 (S): CA 60.997 60.997 60.883 0.114 RESID 10 (S): CB 62.679 62.679 63.235 -0.556 RESID 10 (S): H 8.095 8.095 7.553 0.542 RESID 11 (I): N 121.232 121.232 122.230 -0.998 RESID 11 (I): HA 3.930 3.930 3.885 0.045 RESID 11 (I): C 176.437 176.437 177.610 -1.173 RESID 11 (I): CA 63.935 63.935 62.141 1.794 RESID 11 (I): CB 37.602 37.602 36.920 0.682 RESID 11 (I): H 8.071 8.071 7.647 0.424 RESID 12 (I): N 118.699 118.699 120.627 -1.928 RESID 12 (I): HA 3.723 3.723 3.520 0.203 RESID 12 (I): CA 64.523 64.523 66.381 -1.858 RESID 12 (I): CB 37.014 37.014 37.461 -0.447 RESID 12 (I): H 8.293 8.293 8.456 -0.163 RESID 13 (S): N 114.600 114.600 115.266 -0.666 RESID 13 (S): HA 4.119 4.119 4.079 0.040 RESID 13 (S): CA 62.515 62.515 61.602 0.913 RESID 13 (S): CB 63.745 63.745 62.873 0.872 RESID 13 (S): H 8.032 8.032 7.880 0.152 RESID 14 (A): N 122.392 122.392 124.784 -2.392 RESID 14 (A): HA 4.136 4.136 4.186 -0.050 RESID 14 (A): C 177.857 177.857 179.474 -1.617 RESID 14 (A): CA 54.769 54.769 54.645 0.124 RESID 14 (A): CB 17.885 17.885 18.359 -0.474 RESID 14 (A): H 7.789 7.789 7.417 0.372 RESID 15 (V): N 116.289 116.289 119.864 -3.575 RESID 15 (V): HA 3.608 3.608 3.632 -0.024 RESID 15 (V): C 176.687 176.687 178.046 -1.359 RESID 15 (V): CA 66.538 66.538 66.757 -0.219 RESID 15 (V): CB 30.967 30.967 31.230 -0.263 RESID 15 (V): H 8.175 8.175 8.147 0.028 RESID 16 (V): N 118.137 118.137 118.858 -0.721 RESID 16 (V): HA 3.592 3.592 3.565 0.027 RESID 16 (V): C 176.669 176.669 178.054 -1.385 RESID 16 (V): CA 66.690 66.690 67.082 -0.392 RESID 16 (V): CB 30.740 30.740 30.551 0.189 RESID 16 (V): H 8.419 8.419 8.440 -0.021 RESID 17 (G): N 106.079 106.079 107.834 -1.755 RESID 17 (G): CA 47.389 47.389 47.348 0.041 RESID 17 (G): H 8.386 8.386 7.683 0.703 RESID 18 (I): N 119.968 119.968 122.725 -2.757 RESID 18 (I): HA 3.711 3.711 3.594 0.117 RESID 18 (I): C 176.690 176.690 177.954 -1.264 RESID 18 (I): CA 64.672 64.672 64.656 0.015 RESID 18 (I): CB 36.978 36.978 37.814 -0.836 RESID 18 (I): H 8.315 8.315 7.496 0.819 RESID 19 (L): N 119.007 119.007 120.201 -1.194 RESID 19 (L): HA 3.989 3.989 3.831 0.158 RESID 19 (L): C 177.788 177.788 179.017 -1.229 RESID 19 (L): CA 57.848 57.848 58.267 -0.418 RESID 19 (L): CB 41.093 41.093 41.595 -0.502 RESID 19 (L): H 8.266 8.266 8.288 -0.022 RESID 20 (L): N 117.764 117.764 118.739 -0.975 RESID 20 (L): HA 4.023 4.023 3.905 0.118 RESID 20 (L): C 177.719 177.719 179.184 -1.465 RESID 20 (L): CA 57.833 57.833 58.377 -0.544 RESID 20 (L): CB 41.220 41.220 41.564 -0.344 RESID 20 (L): H 8.479 8.479 8.324 0.155 RESID 21 (V): N 118.067 118.067 117.088 0.979 RESID 21 (V): HA 3.589 3.589 3.683 -0.094 RESID 21 (V): CA 66.792 66.792 66.387 0.405 RESID 21 (V): CB 30.515 30.515 31.093 -0.579 RESID 21 (V): H 7.960 7.960 7.544 0.416 RESID 22 (V): N 118.895 118.895 119.788 -0.893 RESID 22 (V): HA 3.620 3.620 3.709 -0.089 RESID 22 (V): C 176.982 176.982 177.775 -0.793 RESID 22 (V): CA 66.692 66.692 66.189 0.503 RESID 22 (V): CB 30.606 30.606 31.288 -0.682 RESID 22 (V): H 8.252 8.252 7.530 0.722 RESID 23 (V): N 118.244 118.244 118.203 0.041 RESID 23 (V): HA 3.558 3.558 3.591 -0.033 RESID 23 (V): C 177.074 177.074 177.995 -0.921 RESID 23 (V): CA 67.076 67.076 66.559 0.516 RESID 23 (V): CB 30.728 30.728 31.104 -0.376 RESID 23 (V): H 8.530 8.530 7.947 0.583 RESID 24 (L): N 118.335 118.335 120.323 -1.988 RESID 24 (L): HA 3.984 3.984 4.066 -0.082 RESID 24 (L): CA 57.647 57.647 57.669 -0.022 RESID 24 (L): CB 40.764 40.764 41.108 -0.344 RESID 24 (L): H 8.562 8.562 7.640 0.922 RESID 25 (G): N 107.097 107.097 106.919 0.178 RESID 25 (G): CA 47.256 47.256 47.379 -0.123 RESID 25 (G): H 8.782 8.782 7.699 1.083 RESID 26 (V): N 121.427 121.427 121.539 -0.112 RESID 26 (V): HA 3.757 3.757 3.680 0.077 RESID 26 (V): CA 66.563 66.563 65.969 0.594 RESID 26 (V): CB 30.821 30.821 31.860 -1.039 RESID 26 (V): H 8.543 8.543 7.663 0.880 RESID 27 (V): N 119.134 119.134 120.892 -1.758 RESID 27 (V): HA 3.564 3.564 3.672 -0.108 RESID 27 (V): CA 67.046 67.046 66.480 0.566 RESID 27 (V): CB 30.728 30.728 31.741 -1.013 RESID 27 (V): H 8.532 8.532 7.309 1.223 RESID 28 (F): N 117.718 117.718 119.482 -1.764 RESID 28 (F): HA 4.364 4.364 4.232 0.132 RESID 28 (F): C 177.159 177.159 178.089 -0.930 RESID 28 (F): CA 60.848 60.848 61.827 -0.979 RESID 28 (F): CB 38.121 38.121 38.126 -0.005 RESID 28 (F): H 8.963 8.963 9.279 -0.316 RESID 29 (G): N 106.830 106.830 107.334 -0.504 RESID 29 (G): CA 47.209 47.209 47.217 -0.008 RESID 29 (G): H 8.766 8.766 8.031 0.735 RESID 30 (I): N 120.740 120.740 123.148 -2.408 RESID 30 (I): HA 3.803 3.803 3.650 0.153 RESID 30 (I): CA 64.534 64.534 65.014 -0.481 RESID 30 (I): CB 37.407 37.407 38.000 -0.593 RESID 30 (I): H 8.444 8.444 7.660 0.784 RESID 31 (L): N 119.572 119.572 120.266 -0.694 RESID 31 (L): HA 4.039 4.039 3.826 0.213 RESID 31 (L): CA 57.962 57.962 58.248 -0.286 RESID 31 (L): CB 41.327 41.327 41.838 -0.511 RESID 31 (L): H 8.331 8.331 7.571 0.760 RESID 32 (I): N 117.771 117.771 118.301 -0.530 RESID 32 (I): HA 3.829 3.829 3.499 0.330 RESID 32 (I): CA 63.503 63.503 65.510 -2.007 RESID 32 (I): CB 37.038 37.038 37.397 -0.359 RESID 32 (I): H 8.536 8.536 7.767 0.769 RESID 33 (K): N 119.817 119.817 119.653 0.164 RESID 33 (K): HA 4.192 4.192 3.991 0.201 RESID 33 (K): CA 57.754 57.754 58.888 -1.134 RESID 33 (K): CB 31.761 31.761 32.307 -0.546 RESID 33 (K): H 8.051 8.051 7.956 0.095 RESID 34 (R): N 117.067 117.067 115.767 1.300 RESID 34 (R): HA 4.367 4.367 4.215 0.152 RESID 34 (R): CA 56.855 56.855 57.888 -1.033 RESID 34 (R): H 8.265 8.265 7.694 0.571 RESID 35 (R): N 118.245 118.245 118.997 -0.752 RESID 35 (R): HA 4.468 4.468 4.370 0.098 RESID 35 (R): CA 55.811 55.811 57.349 -1.538 RESID 35 (R): CB 29.412 29.412 31.216 -1.804 RESID 35 (R): H 8.011 8.011 7.729 0.282 RESID 36 (Q): N 118.610 118.610 119.501 -0.891 RESID 36 (Q): HA 4.240 4.240 4.074 0.166 RESID 36 (Q): C 175.730 175.730 175.952 -0.222 RESID 36 (Q): CA 56.951 56.951 57.317 -0.366 RESID 36 (Q): CB 27.957 27.957 27.444 0.513 RESID 36 (Q): H 8.122 8.122 8.159 -0.037 RESID 38 (K): N 119.782 119.782 118.440 1.342 RESID 38 (K): HA 4.370 4.370 4.539 -0.169 RESID 38 (K): CA 56.669 56.669 55.139 1.530 RESID 38 (K): CB 32.411 32.411 35.039 -2.628 RESID 38 (K): H 8.206 8.206 7.706 0.500 RESID 39 (I): N 119.330 119.330 122.976 -3.646 RESID 39 (I): HA 4.176 4.176 3.946 0.230 RESID 39 (I): CA 61.404 61.404 63.047 -1.643 RESID 39 (I): CB 37.855 37.855 37.728 0.127 RESID 39 (I): H 7.990 7.990 8.363 -0.373 RESID 40 (R): N 123.312 123.312 126.899 -3.587 RESID 40 (R): HA 4.339 4.339 4.572 -0.233 RESID 40 (R): CA 56.598 56.598 54.867 1.732 RESID 40 (R): CB 30.398 30.398 30.814 -0.416 RESID 40 (R): H 8.300 8.300 8.606 -0.306 RESID 42 (Y): N 118.798 118.798 121.441 -2.643 RESID 42 (Y): HA 4.514 4.514 4.372 0.142 RESID 42 (Y): C 175.692 175.692 177.554 -1.862 RESID 42 (Y): CA 58.744 58.744 61.401 -2.657 RESID 42 (Y): CB 38.315 38.315 37.709 0.606 RESID 42 (Y): H 8.100 8.100 8.562 -0.462 RESID 43 (T): N 113.614 113.614 114.493 -0.879 RESID 43 (T): HA 4.263 4.263 3.987 0.276 RESID 43 (T): CA 62.819 62.819 66.566 -3.747 RESID 43 (T): CB 68.991 68.991 68.324 0.667 RESID 43 (T): H 7.675 7.675 8.449 -0.774 RESID 44 (M): N 120.519 120.519 118.804 1.715 RESID 44 (M): HA 4.322 4.322 4.285 0.037 RESID 44 (M): CA 57.528 57.528 58.717 -1.189 RESID 44 (M): H 8.590 8.590 7.585 1.005 RESID 45 (R): N 118.298 118.298 118.486 -0.188 RESID 45 (R): HA 4.017 4.017 3.882 0.135 RESID 45 (R): C 177.512 177.512 178.480 -0.968 RESID 45 (R): CA 58.942 58.942 58.512 0.430 RESID 45 (R): CB 29.177 29.177 29.525 -0.348 RESID 45 (R): H 8.347 8.347 7.775 0.572 RESID 46 (R): N 118.625 118.625 117.596 1.029 RESID 46 (R): HA 4.230 4.230 4.000 0.230 RESID 46 (R): C 177.837 177.837 178.806 -0.969 RESID 46 (R): CA 57.768 57.768 57.273 0.495 RESID 46 (R): CB 29.208 29.208 29.656 -0.448 RESID 46 (R): H 7.877 7.877 7.913 -0.036 RESID 47 (L): N 119.569 119.569 120.823 -1.254 RESID 47 (L): HA 4.173 4.173 4.203 -0.030 RESID 47 (L): C 178.362 178.362 178.233 0.129 RESID 47 (L): CA 57.428 57.428 56.630 0.798 RESID 47 (L): CB 41.223 41.223 41.989 -0.766 RESID 47 (L): H 8.033 8.033 8.037 -0.004 RESID 48 (L): N 118.853 118.853 119.315 -0.462 RESID 48 (L): HA 4.179 4.179 4.019 0.160 RESID 48 (L): CA 56.951 56.951 57.580 -0.629 RESID 48 (L): CB 41.106 41.106 40.483 0.623 RESID 48 (L): H 8.186 8.186 7.669 0.517 RESID 49 (Q): N 118.112 118.112 116.363 1.749 RESID 49 (Q): HA 4.181 4.181 4.148 0.033 RESID 49 (Q): C 177.561 177.561 177.258 0.303 RESID 49 (Q): CA 57.708 57.708 57.757 -0.049 RESID 49 (Q): CB 27.985 27.985 28.642 -0.657 RESID 49 (Q): H 8.098 8.098 7.525 0.573 RESID 50 (E): N 117.589 117.589 118.504 -0.915 RESID 50 (E): HA 4.364 4.364 4.361 0.003 RESID 50 (E): C 176.653 176.653 178.370 -1.717 RESID 50 (E): CA 56.946 56.946 58.409 -1.463 RESID 50 (E): CB 27.907 27.907 29.608 -1.700 RESID 50 (E): H 8.136 8.136 8.311 -0.175 RESID 51 (T): N 111.513 111.513 113.629 -2.116 RESID 51 (T): HA 4.131 4.131 3.992 0.139 RESID 51 (T): CA 64.151 64.151 66.414 -2.263 RESID 51 (T): CB 68.584 68.584 68.272 0.312 RESID 51 (T): H 7.910 7.910 7.726 0.184 RESID 52 (E): N 118.024 118.024 121.592 -3.568 RESID 52 (E): HA 4.255 4.255 4.092 0.163 RESID 52 (E): C 175.839 175.839 178.601 -2.762 RESID 52 (E): CA 56.734 56.734 59.098 -2.364 RESID 52 (E): CB 27.744 27.744 28.747 -1.003 RESID 52 (E): H 7.945 7.945 8.126 -0.181 RESID 53 (L): N 118.383 118.383 119.380 -0.997 RESID 53 (L): HA 4.319 4.319 4.208 0.111 RESID 53 (L): C 176.581 176.581 178.286 -1.705 RESID 53 (L): CA 55.712 55.712 56.992 -1.280 RESID 53 (L): CB 42.123 42.123 41.634 0.489 RESID 53 (L): H 7.756 7.756 8.337 -0.581 RESID 54 (V): N 113.648 113.648 112.503 1.145 RESID 54 (V): HA 4.256 4.256 4.382 -0.126 RESID 54 (V): C 174.764 174.764 175.669 -0.905 RESID 54 (V): CA 61.398 61.398 61.513 -0.115 RESID 54 (V): CB 32.318 32.318 32.594 -0.276 RESID 54 (V): H 7.525 7.525 7.717 -0.192 RESID 55 (E): N 121.184 121.184 121.545 -0.361 RESID 55 (E): HA 4.640 4.640 4.772 -0.132 RESID 55 (E): C 173.325 173.325 174.685 -1.360 RESID 55 (E): CA 54.188 54.188 53.255 0.933 RESID 55 (E): CB 27.955 27.955 30.618 -2.663 RESID 55 (E): H 7.997 7.997 7.437 0.560 RESID 56 (P): HA 4.537 4.537 4.463 0.074 RESID 56 (P): CA 63.053 63.053 62.653 0.400 RESID 56 (P): CB 31.273 31.273 32.284 -1.011 RESID 57 (L): N 119.781 119.781 119.585 0.196 RESID 57 (L): HA 4.443 4.443 4.567 -0.124 RESID 57 (L): C 176.398 176.398 177.827 -1.429 RESID 57 (L): CA 54.443 54.443 55.001 -0.558 RESID 57 (L): CB 42.117 42.117 42.419 -0.302 RESID 57 (L): H 8.084 8.084 8.383 -0.299 N HA C CA CB H RESID 3 (Q): 2.218 -0.136 -0.106 -0.125 -0.838 -0.200 RESID 4 (R): 1.046 0.019 -0.305 -0.296 ----- 0.261 RESID 5 (A): 2.821 -0.128 -0.416 0.184 -0.843 0.876 RESID 6 (S): -2.703 0.190 2.804 0.167 -0.585 0.158 RESID 7 (P): ----- 0.308 ----- ----- -0.571 ----- RESID 8 (L): -1.066 0.144 ----- -1.975 0.468 0.295 RESID 9 (T): 2.896 0.095 ----- -0.394 -0.391 -0.172 RESID 10 (S): 0.897 0.122 ----- 0.114 -0.556 0.542 RESID 11 (I): -0.998 0.045 -1.173 1.794 0.682 0.424 RESID 12 (I): -1.928 0.203 ----- -1.858 -0.447 -0.163 RESID 13 (S): -0.666 0.040 ----- 0.913 0.872 0.152 RESID 14 (A): -2.392 -0.050 -1.617 0.124 -0.474 0.372 RESID 15 (V): -3.575 -0.024 -1.359 -0.219 -0.263 0.028 RESID 16 (V): -0.721 0.027 -1.385 -0.392 0.189 -0.021 RESID 17 (G): -1.755 ----- ----- 0.041 ----- 0.703 RESID 18 (I): -2.757 0.117 -1.264 0.015 -0.836 0.819 RESID 19 (L): -1.194 0.158 -1.229 -0.418 -0.502 -0.022 RESID 20 (L): -0.975 0.118 -1.465 -0.544 -0.344 0.155 RESID 21 (V): 0.979 -0.094 ----- 0.405 -0.579 0.416 RESID 22 (V): -0.893 -0.089 -0.793 0.503 -0.682 0.722 RESID 23 (V): 0.041 -0.033 -0.921 0.516 -0.376 0.583 RESID 24 (L): -1.988 -0.082 ----- -0.022 -0.344 0.922 RESID 25 (G): 0.178 ----- ----- -0.123 ----- 1.083 RESID 26 (V): -0.112 0.077 ----- 0.594 -1.039 0.880 RESID 27 (V): -1.758 -0.108 ----- 0.566 -1.013 1.223 RESID 28 (F): -1.764 0.132 -0.930 -0.979 -0.005 -0.316 RESID 29 (G): -0.504 ----- ----- -0.008 ----- 0.735 RESID 30 (I): -2.408 0.153 ----- -0.481 -0.593 0.784 RESID 31 (L): -0.694 0.213 ----- -0.286 -0.511 0.760 RESID 32 (I): -0.530 0.330 ----- -2.007 -0.359 0.769 RESID 33 (K): 0.164 0.201 ----- -1.134 -0.546 0.095 RESID 34 (R): 1.300 0.152 ----- -1.033 ----- 0.571 RESID 35 (R): -0.752 0.098 ----- -1.538 -1.804 0.282 RESID 36 (Q): -0.891 0.166 -0.222 -0.366 0.513 -0.037 RESID 38 (K): 1.342 -0.169 ----- 1.530 -2.628 0.500 RESID 39 (I): -3.646 0.230 ----- -1.643 0.127 -0.373 RESID 40 (R): -3.587 -0.233 ----- 1.732 -0.416 -0.306 RESID 42 (Y): -2.643 0.142 -1.862 -2.657 0.606 -0.462 RESID 43 (T): -0.879 0.276 ----- -3.747 0.667 -0.774 RESID 44 (M): 1.715 0.037 ----- -1.189 ----- 1.005 RESID 45 (R): -0.188 0.135 -0.968 0.430 -0.348 0.572 RESID 46 (R): 1.029 0.230 -0.969 0.495 -0.448 -0.036 RESID 47 (L): -1.254 -0.030 0.129 0.798 -0.766 -0.004 RESID 48 (L): -0.462 0.160 ----- -0.629 0.623 0.517 RESID 49 (Q): 1.749 0.033 0.303 -0.049 -0.657 0.573 RESID 50 (E): -0.915 0.003 -1.717 -1.463 -1.700 -0.175 RESID 51 (T): -2.116 0.139 ----- -2.263 0.312 0.184 RESID 52 (E): -3.568 0.163 -2.762 -2.364 -1.003 -0.181 RESID 53 (L): -0.997 0.111 -1.705 -1.280 0.489 -0.581 RESID 54 (V): 1.145 -0.126 -0.905 -0.115 -0.276 -0.192 RESID 55 (E): -0.361 -0.132 -1.360 0.933 -2.663 0.560 RESID 56 (P): ----- 0.074 ----- 0.400 -1.011 ----- RESID 57 (L): 0.196 -0.124 -1.429 -0.558 -0.302 -0.299 DATA CS_STAT_INFO N RMS: 1.735 ppm Count: 52 Average Difference: 0.669 +/- 1.617 ppm DATA CS_STAT_INFO HA RMS: 0.162 ppm Count: 57 Average Difference: -0.071 +/- 0.147 ppm DATA CS_STAT_INFO C RMS: 1.324 ppm Count: 27 Average Difference: 0.863 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 53 Average Difference: 0.385 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 0.906 ppm Count: 48 Average Difference: 0.482 +/- 0.775 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 52 Average Difference: -0.268 +/- 0.475 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): N 118.760 118.760 119.677 -0.917 RESID 2 (E): HA 4.372 4.372 4.836 -0.464 RESID 2 (E): C 175.583 175.583 174.990 0.593 RESID 2 (E): CA 55.730 55.730 55.996 -0.266 RESID 2 (E): CB 28.730 28.730 30.909 -2.179 RESID 2 (E): H 8.280 8.280 8.654 -0.374 RESID 3 (Q): N 120.729 120.729 120.658 0.071 RESID 3 (Q): HA 4.382 4.382 4.569 -0.187 RESID 3 (Q): C 175.292 175.292 175.021 0.271 RESID 3 (Q): CA 55.568 55.568 55.497 0.071 RESID 3 (Q): CB 28.636 28.636 29.972 -1.336 RESID 3 (Q): H 8.305 8.305 8.524 -0.219 RESID 4 (R): N 121.585 121.585 117.518 4.067 RESID 4 (R): HA 4.408 4.408 4.007 0.401 RESID 4 (R): C 175.148 175.148 174.827 0.321 RESID 4 (R): CA 55.489 55.489 56.511 -1.022 RESID 4 (R): H 8.276 8.276 8.634 -0.358 RESID 5 (A): N 124.519 124.519 121.523 2.996 RESID 5 (A): HA 4.428 4.428 4.504 -0.076 RESID 5 (A): C 176.749 176.749 177.356 -0.607 RESID 5 (A): CA 51.690 51.690 51.721 -0.031 RESID 5 (A): CB 19.014 19.014 20.271 -1.257 RESID 5 (A): H 8.308 8.308 7.922 0.386 RESID 6 (S): N 115.814 115.814 117.567 -1.753 RESID 6 (S): HA 4.871 4.871 4.875 -0.004 RESID 6 (S): C 176.747 176.747 174.148 2.599 RESID 6 (S): CA 55.980 55.980 55.982 -0.002 RESID 6 (S): CB 63.250 63.250 64.242 -0.992 RESID 6 (S): H 8.361 8.361 8.252 0.109 RESID 7 (P): HA 4.630 4.630 4.345 0.285 RESID 7 (P): CB 31.476 31.476 32.072 -0.596 RESID 8 (L): N 118.675 118.675 119.178 -0.503 RESID 8 (L): HA 4.261 4.261 4.031 0.230 RESID 8 (L): CA 56.770 56.770 58.768 -1.998 RESID 8 (L): CB 41.330 41.330 41.453 -0.123 RESID 8 (L): H 8.331 8.331 8.022 0.309 RESID 9 (T): N 112.157 112.157 109.037 3.120 RESID 9 (T): HA 4.007 4.007 3.935 0.072 RESID 9 (T): CA 65.261 65.261 65.618 -0.356 RESID 9 (T): CB 67.855 67.855 68.287 -0.432 RESID 9 (T): H 7.991 7.991 8.171 -0.180 RESID 10 (S): N 118.435 118.435 117.343 1.092 RESID 10 (S): HA 4.401 4.401 4.319 0.082 RESID 10 (S): CA 60.997 60.997 61.515 -0.518 RESID 10 (S): CB 62.679 62.679 63.365 -0.686 RESID 10 (S): H 8.095 8.095 7.563 0.532 RESID 11 (I): N 121.232 121.232 122.687 -1.455 RESID 11 (I): HA 3.930 3.930 3.919 0.011 RESID 11 (I): C 176.437 176.437 177.619 -1.182 RESID 11 (I): CA 63.935 63.935 62.710 1.225 RESID 11 (I): CB 37.602 37.602 37.403 0.199 RESID 11 (I): H 8.071 8.071 7.679 0.392 RESID 12 (I): N 118.699 118.699 120.396 -1.697 RESID 12 (I): HA 3.723 3.723 3.558 0.165 RESID 12 (I): CA 64.523 64.523 66.281 -1.758 RESID 12 (I): CB 37.014 37.014 37.431 -0.417 RESID 12 (I): H 8.293 8.293 8.541 -0.248 RESID 13 (S): N 114.600 114.600 115.238 -0.638 RESID 13 (S): HA 4.119 4.119 4.185 -0.066 RESID 13 (S): CA 62.515 62.515 61.313 1.202 RESID 13 (S): CB 63.745 63.745 62.956 0.788 RESID 13 (S): H 8.032 8.032 7.853 0.179 RESID 14 (A): N 122.392 122.392 125.270 -2.878 RESID 14 (A): HA 4.136 4.136 4.197 -0.061 RESID 14 (A): C 177.857 177.857 179.349 -1.492 RESID 14 (A): CA 54.769 54.769 54.611 0.158 RESID 14 (A): CB 17.885 17.885 18.376 -0.491 RESID 14 (A): H 7.789 7.789 7.414 0.375 RESID 15 (V): N 116.289 116.289 119.420 -3.131 RESID 15 (V): HA 3.608 3.608 3.543 0.065 RESID 15 (V): C 176.687 176.687 177.985 -1.298 RESID 15 (V): CA 66.538 66.538 67.354 -0.816 RESID 15 (V): CB 30.967 30.967 31.472 -0.505 RESID 15 (V): H 8.175 8.175 8.286 -0.111 RESID 16 (V): N 118.137 118.137 118.920 -0.783 RESID 16 (V): HA 3.592 3.592 3.526 0.066 RESID 16 (V): C 176.669 176.669 177.919 -1.250 RESID 16 (V): CA 66.690 66.690 66.905 -0.215 RESID 16 (V): CB 30.740 30.740 31.158 -0.418 RESID 16 (V): H 8.419 8.419 7.870 0.549 RESID 17 (G): N 106.079 106.079 107.620 -1.541 RESID 17 (G): CA 47.389 47.389 47.307 0.082 RESID 17 (G): H 8.386 8.386 7.642 0.744 RESID 18 (I): N 119.968 119.968 122.613 -2.645 RESID 18 (I): HA 3.711 3.711 3.624 0.087 RESID 18 (I): C 176.690 176.690 177.927 -1.237 RESID 18 (I): CA 64.672 64.672 64.473 0.199 RESID 18 (I): CB 36.978 36.978 37.742 -0.764 RESID 18 (I): H 8.315 8.315 7.526 0.789 RESID 19 (L): N 119.007 119.007 120.728 -1.721 RESID 19 (L): HA 3.989 3.989 3.866 0.123 RESID 19 (L): C 177.788 177.788 178.912 -1.124 RESID 19 (L): CA 57.848 57.848 58.370 -0.522 RESID 19 (L): CB 41.093 41.093 41.486 -0.393 RESID 19 (L): H 8.266 8.266 8.007 0.259 RESID 20 (L): N 117.764 117.764 118.770 -1.006 RESID 20 (L): HA 4.023 4.023 3.905 0.118 RESID 20 (L): C 177.719 177.719 179.286 -1.567 RESID 20 (L): CA 57.833 57.833 58.455 -0.622 RESID 20 (L): CB 41.220 41.220 41.565 -0.345 RESID 20 (L): H 8.479 8.479 8.303 0.176 RESID 21 (V): N 118.067 118.067 118.394 -0.327 RESID 21 (V): HA 3.589 3.589 3.557 0.032 RESID 21 (V): CA 66.792 66.792 66.560 0.232 RESID 21 (V): CB 30.515 30.515 31.519 -1.004 RESID 21 (V): H 7.960 7.960 7.335 0.625 RESID 22 (V): N 118.895 118.895 119.976 -1.081 RESID 22 (V): HA 3.620 3.620 3.567 0.053 RESID 22 (V): C 176.982 176.982 177.819 -0.837 RESID 22 (V): CA 66.692 66.692 66.838 -0.146 RESID 22 (V): CB 30.606 30.606 31.689 -1.083 RESID 22 (V): H 8.252 8.252 7.813 0.439 RESID 23 (V): N 118.244 118.244 117.586 0.658 RESID 23 (V): HA 3.558 3.558 3.534 0.024 RESID 23 (V): C 177.074 177.074 177.471 -0.397 RESID 23 (V): CA 67.076 67.076 66.506 0.570 RESID 23 (V): CB 30.728 30.728 31.242 -0.514 RESID 23 (V): H 8.530 8.530 8.252 0.278 RESID 24 (L): N 118.335 118.335 120.687 -2.352 RESID 24 (L): HA 3.984 3.984 3.927 0.057 RESID 24 (L): CA 57.647 57.647 57.719 -0.072 RESID 24 (L): CB 40.764 40.764 41.121 -0.357 RESID 24 (L): H 8.562 8.562 7.551 1.011 RESID 25 (G): N 107.097 107.097 106.300 0.797 RESID 25 (G): CA 47.256 47.256 47.376 -0.120 RESID 25 (G): H 8.782 8.782 7.718 1.064 RESID 26 (V): N 121.427 121.427 122.487 -1.060 RESID 26 (V): HA 3.757 3.757 3.665 0.092 RESID 26 (V): CA 66.563 66.563 66.112 0.451 RESID 26 (V): CB 30.821 30.821 31.866 -1.045 RESID 26 (V): H 8.543 8.543 7.507 1.036 RESID 27 (V): N 119.134 119.134 120.927 -1.793 RESID 27 (V): HA 3.564 3.564 3.615 -0.051 RESID 27 (V): CA 67.046 67.046 66.621 0.425 RESID 27 (V): CB 30.728 30.728 31.623 -0.895 RESID 27 (V): H 8.532 8.532 7.896 0.636 RESID 28 (F): N 117.718 117.718 119.606 -1.888 RESID 28 (F): HA 4.364 4.364 4.260 0.104 RESID 28 (F): C 177.159 177.159 178.038 -0.879 RESID 28 (F): CA 60.848 60.848 61.551 -0.703 RESID 28 (F): CB 38.121 38.121 38.206 -0.085 RESID 28 (F): H 8.963 8.963 9.001 -0.038 RESID 29 (G): N 106.830 106.830 107.830 -1.000 RESID 29 (G): CA 47.209 47.209 47.153 0.056 RESID 29 (G): H 8.766 8.766 8.023 0.743 RESID 30 (I): N 120.740 120.740 123.066 -2.326 RESID 30 (I): HA 3.803 3.803 3.667 0.136 RESID 30 (I): CA 64.534 64.534 64.422 0.112 RESID 30 (I): CB 37.407 37.407 37.146 0.261 RESID 30 (I): H 8.444 8.444 8.341 0.103 RESID 31 (L): N 119.572 119.572 119.754 -0.182 RESID 31 (L): HA 4.039 4.039 3.823 0.216 RESID 31 (L): CA 57.962 57.962 58.241 -0.279 RESID 31 (L): CB 41.327 41.327 41.743 -0.416 RESID 31 (L): H 8.331 8.331 7.520 0.811 RESID 32 (I): N 117.771 117.771 117.976 -0.205 RESID 32 (I): HA 3.829 3.829 3.485 0.344 RESID 32 (I): CA 63.503 63.503 64.988 -1.485 RESID 32 (I): CB 37.038 37.038 37.460 -0.422 RESID 32 (I): H 8.536 8.536 7.668 0.868 RESID 33 (K): N 119.817 119.817 118.480 1.337 RESID 33 (K): HA 4.192 4.192 4.036 0.156 RESID 33 (K): CA 57.754 57.754 58.494 -0.740 RESID 33 (K): CB 31.761 31.761 32.325 -0.564 RESID 33 (K): H 8.051 8.051 8.365 -0.314 RESID 34 (R): N 117.067 117.067 115.767 1.300 RESID 34 (R): HA 4.367 4.367 4.237 0.130 RESID 34 (R): CA 56.855 56.855 57.731 -0.876 RESID 34 (R): H 8.265 8.265 7.854 0.411 RESID 35 (R): N 118.245 118.245 117.544 0.701 RESID 35 (R): HA 4.468 4.468 4.423 0.045 RESID 35 (R): CA 55.811 55.811 56.406 -0.595 RESID 35 (R): CB 29.412 29.412 30.807 -1.395 RESID 35 (R): H 8.011 8.011 7.745 0.266 RESID 36 (Q): N 118.610 118.610 119.858 -1.248 RESID 36 (Q): HA 4.240 4.240 4.272 -0.032 RESID 36 (Q): C 175.730 175.730 175.940 -0.210 RESID 36 (Q): CA 56.951 56.951 56.102 0.849 RESID 36 (Q): CB 27.957 27.957 27.934 0.023 RESID 36 (Q): H 8.122 8.122 7.611 0.511 RESID 38 (K): N 119.782 119.782 120.129 -0.347 RESID 38 (K): HA 4.370 4.370 4.246 0.124 RESID 38 (K): CA 56.669 56.669 56.242 0.427 RESID 38 (K): CB 32.411 32.411 32.933 -0.522 RESID 38 (K): H 8.206 8.206 7.948 0.258 RESID 39 (I): N 119.330 119.330 123.154 -3.824 RESID 39 (I): HA 4.176 4.176 3.858 0.318 RESID 39 (I): CA 61.404 61.404 62.242 -0.838 RESID 39 (I): CB 37.855 37.855 37.160 0.695 RESID 39 (I): H 7.990 7.990 8.510 -0.520 RESID 40 (R): N 123.312 123.312 127.600 -4.288 RESID 40 (R): HA 4.339 4.339 4.445 -0.106 RESID 40 (R): CA 56.598 56.598 55.020 1.578 RESID 40 (R): CB 30.398 30.398 29.515 0.883 RESID 40 (R): H 8.300 8.300 8.575 -0.275 RESID 42 (Y): N 118.798 118.798 116.652 2.146 RESID 42 (Y): HA 4.514 4.514 4.400 0.114 RESID 42 (Y): C 175.692 175.692 178.337 -2.645 RESID 42 (Y): CA 58.744 58.744 59.319 -0.575 RESID 42 (Y): CB 38.315 38.315 37.362 0.952 RESID 42 (Y): H 8.100 8.100 8.151 -0.051 RESID 43 (T): N 113.614 113.614 116.352 -2.738 RESID 43 (T): HA 4.263 4.263 3.946 0.317 RESID 43 (T): CA 62.819 62.819 66.546 -3.727 RESID 43 (T): CB 68.991 68.991 68.545 0.446 RESID 43 (T): H 7.675 7.675 8.081 -0.406 RESID 44 (M): N 120.519 120.519 119.166 1.353 RESID 44 (M): HA 4.322 4.322 4.104 0.218 RESID 44 (M): CA 57.528 57.528 57.918 -0.390 RESID 44 (M): H 8.590 8.590 7.557 1.033 RESID 45 (R): N 118.298 118.298 117.088 1.210 RESID 45 (R): HA 4.017 4.017 4.063 -0.046 RESID 45 (R): C 177.512 177.512 179.148 -1.636 RESID 45 (R): CA 58.942 58.942 58.465 0.477 RESID 45 (R): CB 29.177 29.177 29.699 -0.522 RESID 45 (R): H 8.347 8.347 7.628 0.719 RESID 46 (R): N 118.625 118.625 119.796 -1.171 RESID 46 (R): HA 4.230 4.230 4.344 -0.114 RESID 46 (R): C 177.837 177.837 178.566 -0.729 RESID 46 (R): CA 57.768 57.768 57.327 0.441 RESID 46 (R): CB 29.208 29.208 29.961 -0.753 RESID 46 (R): H 7.877 7.877 7.989 -0.112 RESID 47 (L): N 119.569 119.569 121.263 -1.694 RESID 47 (L): HA 4.173 4.173 4.160 0.013 RESID 47 (L): C 178.362 178.362 178.906 -0.544 RESID 47 (L): CA 57.428 57.428 57.193 0.235 RESID 47 (L): CB 41.223 41.223 41.538 -0.315 RESID 47 (L): H 8.033 8.033 8.274 -0.241 RESID 48 (L): N 118.853 118.853 120.168 -1.315 RESID 48 (L): HA 4.179 4.179 4.006 0.173 RESID 48 (L): CA 56.951 56.951 57.775 -0.824 RESID 48 (L): CB 41.106 41.106 40.471 0.635 RESID 48 (L): H 8.186 8.186 7.740 0.446 RESID 49 (Q): N 118.112 118.112 116.669 1.443 RESID 49 (Q): HA 4.181 4.181 4.156 0.025 RESID 49 (Q): C 177.561 177.561 178.385 -0.824 RESID 49 (Q): CA 57.708 57.708 58.283 -0.575 RESID 49 (Q): CB 27.985 27.985 28.688 -0.703 RESID 49 (Q): H 8.098 8.098 7.678 0.420 RESID 50 (E): N 117.589 117.589 120.114 -2.525 RESID 50 (E): HA 4.364 4.364 4.211 0.153 RESID 50 (E): C 176.653 176.653 178.707 -2.054 RESID 50 (E): CA 56.946 56.946 58.577 -1.631 RESID 50 (E): CB 27.907 27.907 29.208 -1.301 RESID 50 (E): H 8.136 8.136 8.246 -0.111 RESID 51 (T): N 111.513 111.513 111.545 -0.032 RESID 51 (T): HA 4.131 4.131 3.992 0.139 RESID 51 (T): CA 64.151 64.151 65.637 -1.486 RESID 51 (T): CB 68.584 68.584 68.404 0.180 RESID 51 (T): H 7.910 7.910 7.770 0.140 RESID 52 (E): N 118.024 118.024 122.741 -4.717 RESID 52 (E): HA 4.255 4.255 4.085 0.170 RESID 52 (E): C 175.839 175.839 178.864 -3.025 RESID 52 (E): CA 56.734 56.734 58.745 -2.011 RESID 52 (E): CB 27.744 27.744 28.880 -1.136 RESID 52 (E): H 7.945 7.945 7.773 0.172 RESID 53 (L): N 118.383 118.383 120.842 -2.459 RESID 53 (L): HA 4.319 4.319 4.200 0.119 RESID 53 (L): C 176.581 176.581 178.120 -1.539 RESID 53 (L): CA 55.712 55.712 57.547 -1.835 RESID 53 (L): CB 42.123 42.123 41.842 0.281 RESID 53 (L): H 7.756 7.756 8.356 -0.600 RESID 54 (V): N 113.648 113.648 112.964 0.684 RESID 54 (V): HA 4.256 4.256 4.407 -0.151 RESID 54 (V): C 174.764 174.764 175.514 -0.750 RESID 54 (V): CA 61.398 61.398 61.262 0.136 RESID 54 (V): CB 32.318 32.318 32.158 0.160 RESID 54 (V): H 7.525 7.525 7.583 -0.058 RESID 55 (E): N 121.184 121.184 122.398 -1.214 RESID 55 (E): HA 4.640 4.640 4.729 -0.089 RESID 55 (E): C 173.325 173.325 175.001 -1.676 RESID 55 (E): CA 54.188 54.188 53.684 0.505 RESID 55 (E): CB 27.955 27.955 30.148 -2.193 RESID 55 (E): H 7.997 7.997 7.624 0.373 RESID 56 (P): HA 4.537 4.537 4.469 0.068 RESID 56 (P): CA 63.053 63.053 62.638 0.415 RESID 56 (P): CB 31.273 31.273 32.478 -1.206 RESID 57 (L): N 119.781 119.781 120.994 -1.213 RESID 57 (L): HA 4.443 4.443 4.497 -0.054 RESID 57 (L): C 176.398 176.398 177.088 -0.690 RESID 57 (L): CA 54.443 54.443 55.053 -0.610 RESID 57 (L): CB 42.117 42.117 43.237 -1.121 RESID 57 (L): H 8.084 8.084 8.376 -0.292 N HA C CA CB H RESID 3 (Q): 0.071 -0.187 0.271 0.071 -1.336 -0.219 RESID 4 (R): 4.067 0.401 0.321 -1.022 ----- -0.358 RESID 5 (A): 2.996 -0.076 -0.607 -0.031 -1.257 0.386 RESID 6 (S): -1.753 -0.004 2.599 -0.002 -0.992 0.109 RESID 7 (P): ----- 0.285 ----- ----- -0.596 ----- RESID 8 (L): -0.503 0.230 ----- -1.998 -0.123 0.309 RESID 9 (T): 3.120 0.072 ----- -0.356 -0.432 -0.180 RESID 10 (S): 1.092 0.082 ----- -0.518 -0.686 0.532 RESID 11 (I): -1.455 0.011 -1.182 1.225 0.199 0.392 RESID 12 (I): -1.697 0.165 ----- -1.758 -0.417 -0.248 RESID 13 (S): -0.638 -0.066 ----- 1.202 0.788 0.179 RESID 14 (A): -2.878 -0.061 -1.492 0.158 -0.491 0.375 RESID 15 (V): -3.131 0.065 -1.298 -0.816 -0.505 -0.111 RESID 16 (V): -0.783 0.066 -1.250 -0.215 -0.418 0.549 RESID 17 (G): -1.541 ----- ----- 0.082 ----- 0.744 RESID 18 (I): -2.645 0.087 -1.237 0.199 -0.764 0.789 RESID 19 (L): -1.721 0.123 -1.124 -0.522 -0.393 0.259 RESID 20 (L): -1.006 0.118 -1.567 -0.622 -0.345 0.176 RESID 21 (V): -0.327 0.032 ----- 0.232 -1.004 0.625 RESID 22 (V): -1.081 0.053 -0.837 -0.146 -1.083 0.439 RESID 23 (V): 0.658 0.024 -0.397 0.570 -0.514 0.278 RESID 24 (L): -2.352 0.057 ----- -0.072 -0.357 1.011 RESID 25 (G): 0.797 ----- ----- -0.120 ----- 1.064 RESID 26 (V): -1.060 0.092 ----- 0.451 -1.045 1.036 RESID 27 (V): -1.793 -0.051 ----- 0.425 -0.895 0.636 RESID 28 (F): -1.888 0.104 -0.879 -0.703 -0.085 -0.038 RESID 29 (G): -1.000 ----- ----- 0.056 ----- 0.743 RESID 30 (I): -2.326 0.136 ----- 0.112 0.261 0.103 RESID 31 (L): -0.182 0.216 ----- -0.279 -0.416 0.811 RESID 32 (I): -0.205 0.344 ----- -1.485 -0.422 0.868 RESID 33 (K): 1.337 0.156 ----- -0.740 -0.564 -0.314 RESID 34 (R): 1.300 0.130 ----- -0.876 ----- 0.411 RESID 35 (R): 0.701 0.045 ----- -0.595 -1.395 0.266 RESID 36 (Q): -1.248 -0.032 -0.210 0.849 0.023 0.511 RESID 38 (K): -0.347 0.124 ----- 0.427 -0.522 0.258 RESID 39 (I): -3.824 0.318 ----- -0.838 0.695 -0.520 RESID 40 (R): -4.288 -0.106 ----- 1.578 0.883 -0.275 RESID 42 (Y): 2.146 0.114 -2.645 -0.575 0.952 -0.051 RESID 43 (T): -2.738 0.317 ----- -3.727 0.446 -0.406 RESID 44 (M): 1.353 0.218 ----- -0.390 ----- 1.033 RESID 45 (R): 1.210 -0.046 -1.636 0.477 -0.522 0.719 RESID 46 (R): -1.171 -0.114 -0.729 0.441 -0.753 -0.112 RESID 47 (L): -1.694 0.013 -0.544 0.235 -0.315 -0.241 RESID 48 (L): -1.315 0.173 ----- -0.824 0.635 0.446 RESID 49 (Q): 1.443 0.025 -0.824 -0.575 -0.703 0.420 RESID 50 (E): -2.525 0.153 -2.054 -1.631 -1.301 -0.111 RESID 51 (T): -0.032 0.139 ----- -1.486 0.180 0.140 RESID 52 (E): -4.717 0.170 -3.025 -2.011 -1.136 0.172 RESID 53 (L): -2.459 0.119 -1.539 -1.835 0.281 -0.600 RESID 54 (V): 0.684 -0.151 -0.750 0.136 0.160 -0.058 RESID 55 (E): -1.214 -0.089 -1.676 0.505 -2.193 0.373 RESID 56 (P): ----- 0.068 ----- 0.415 -1.206 ----- RESID 57 (L): -1.213 -0.054 -0.690 -0.610 -1.121 -0.292 DATA CS_STAT_INFO N RMS: 1.964 ppm Count: 52 Average Difference: 0.744 +/- 1.835 ppm DATA CS_STAT_INFO HA RMS: 0.169 ppm Count: 57 Average Difference: -0.083 +/- 0.148 ppm DATA CS_STAT_INFO C RMS: 1.391 ppm Count: 27 Average Difference: 0.904 +/- 1.077 ppm DATA CS_STAT_INFO CA RMS: 0.984 ppm Count: 53 Average Difference: 0.336 +/- 0.934 ppm DATA CS_STAT_INFO CB RMS: 0.851 ppm Count: 48 Average Difference: 0.479 +/- 0.711 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 52 Average Difference: -0.243 +/- 0.441 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): N 118.760 118.760 119.241 -0.481 RESID 2 (E): HA 4.372 4.372 4.444 -0.072 RESID 2 (E): C 175.583 175.583 174.659 0.924 RESID 2 (E): CA 55.730 55.730 55.898 -0.168 RESID 2 (E): CB 28.730 28.730 31.319 -2.589 RESID 2 (E): H 8.280 8.280 8.312 -0.032 RESID 3 (Q): N 120.729 120.729 120.388 0.341 RESID 3 (Q): HA 4.382 4.382 4.529 -0.147 RESID 3 (Q): C 175.292 175.292 175.413 -0.121 RESID 3 (Q): CA 55.568 55.568 55.705 -0.137 RESID 3 (Q): CB 28.636 28.636 29.535 -0.899 RESID 3 (Q): H 8.305 8.305 8.535 -0.230 RESID 4 (R): N 121.585 121.585 117.991 3.594 RESID 4 (R): HA 4.408 4.408 4.004 0.404 RESID 4 (R): C 175.148 175.148 174.943 0.205 RESID 4 (R): CA 55.489 55.489 56.683 -1.194 RESID 4 (R): H 8.276 8.276 8.652 -0.376 RESID 5 (A): N 124.519 124.519 121.930 2.589 RESID 5 (A): HA 4.428 4.428 4.513 -0.084 RESID 5 (A): C 176.749 176.749 176.648 0.101 RESID 5 (A): CA 51.690 51.690 51.543 0.147 RESID 5 (A): CB 19.014 19.014 19.779 -0.764 RESID 5 (A): H 8.308 8.308 8.200 0.108 RESID 6 (S): N 115.814 115.814 117.452 -1.638 RESID 6 (S): HA 4.871 4.871 4.827 0.044 RESID 6 (S): C 176.747 176.747 174.230 2.517 RESID 6 (S): CA 55.980 55.980 55.523 0.457 RESID 6 (S): CB 63.250 63.250 64.226 -0.976 RESID 6 (S): H 8.361 8.361 8.146 0.215 RESID 7 (P): HA 4.630 4.630 4.304 0.326 RESID 7 (P): CB 31.476 31.476 32.090 -0.614 RESID 8 (L): N 118.675 118.675 118.926 -0.251 RESID 8 (L): HA 4.261 4.261 4.062 0.199 RESID 8 (L): CA 56.770 56.770 59.291 -2.521 RESID 8 (L): CB 41.330 41.330 40.834 0.496 RESID 8 (L): H 8.331 8.331 8.034 0.297 RESID 9 (T): N 112.157 112.157 110.302 1.855 RESID 9 (T): HA 4.007 4.007 3.953 0.054 RESID 9 (T): CA 65.261 65.261 66.090 -0.829 RESID 9 (T): CB 67.855 67.855 67.462 0.393 RESID 9 (T): H 7.991 7.991 8.340 -0.349 RESID 10 (S): N 118.435 118.435 117.131 1.304 RESID 10 (S): HA 4.401 4.401 4.315 0.086 RESID 10 (S): CA 60.997 60.997 61.123 -0.126 RESID 10 (S): CB 62.679 62.679 63.033 -0.354 RESID 10 (S): H 8.095 8.095 7.548 0.547 RESID 11 (I): N 121.232 121.232 122.745 -1.513 RESID 11 (I): HA 3.930 3.930 3.911 0.019 RESID 11 (I): C 176.437 176.437 177.494 -1.057 RESID 11 (I): CA 63.935 63.935 62.794 1.141 RESID 11 (I): CB 37.602 37.602 37.443 0.159 RESID 11 (I): H 8.071 8.071 7.724 0.347 RESID 12 (I): N 118.699 118.699 120.996 -2.297 RESID 12 (I): HA 3.723 3.723 3.532 0.191 RESID 12 (I): CA 64.523 64.523 66.428 -1.905 RESID 12 (I): CB 37.014 37.014 37.395 -0.381 RESID 12 (I): H 8.293 8.293 8.616 -0.323 RESID 13 (S): N 114.600 114.600 115.221 -0.621 RESID 13 (S): HA 4.119 4.119 4.180 -0.061 RESID 13 (S): CA 62.515 62.515 61.689 0.826 RESID 13 (S): CB 63.745 63.745 62.852 0.893 RESID 13 (S): H 8.032 8.032 7.797 0.235 RESID 14 (A): N 122.392 122.392 124.924 -2.532 RESID 14 (A): HA 4.136 4.136 4.175 -0.039 RESID 14 (A): C 177.857 177.857 179.168 -1.311 RESID 14 (A): CA 54.769 54.769 54.669 0.100 RESID 14 (A): CB 17.885 17.885 18.324 -0.439 RESID 14 (A): H 7.789 7.789 7.366 0.423 RESID 15 (V): N 116.289 116.289 119.962 -3.673 RESID 15 (V): HA 3.608 3.608 3.546 0.062 RESID 15 (V): C 176.687 176.687 177.930 -1.243 RESID 15 (V): CA 66.538 66.538 67.274 -0.736 RESID 15 (V): CB 30.967 30.967 31.802 -0.835 RESID 15 (V): H 8.175 8.175 8.290 -0.115 RESID 16 (V): N 118.137 118.137 118.875 -0.738 RESID 16 (V): HA 3.592 3.592 3.574 0.018 RESID 16 (V): C 176.669 176.669 178.091 -1.422 RESID 16 (V): CA 66.690 66.690 66.595 0.095 RESID 16 (V): CB 30.740 30.740 30.588 0.152 RESID 16 (V): H 8.419 8.419 7.757 0.662 RESID 17 (G): N 106.079 106.079 107.689 -1.610 RESID 17 (G): CA 47.389 47.389 47.362 0.027 RESID 17 (G): H 8.386 8.386 7.663 0.723 RESID 18 (I): N 119.968 119.968 122.630 -2.662 RESID 18 (I): HA 3.711 3.711 3.625 0.086 RESID 18 (I): C 176.690 176.690 177.930 -1.240 RESID 18 (I): CA 64.672 64.672 64.469 0.203 RESID 18 (I): CB 36.978 36.978 37.747 -0.769 RESID 18 (I): H 8.315 8.315 7.527 0.788 RESID 19 (L): N 119.007 119.007 120.730 -1.723 RESID 19 (L): HA 3.989 3.989 3.864 0.125 RESID 19 (L): C 177.788 177.788 178.913 -1.125 RESID 19 (L): CA 57.848 57.848 58.378 -0.530 RESID 19 (L): CB 41.093 41.093 41.479 -0.386 RESID 19 (L): H 8.266 8.266 8.035 0.231 RESID 20 (L): N 117.764 117.764 118.808 -1.044 RESID 20 (L): HA 4.023 4.023 3.917 0.106 RESID 20 (L): C 177.719 177.719 179.359 -1.640 RESID 20 (L): CA 57.833 57.833 58.285 -0.452 RESID 20 (L): CB 41.220 41.220 41.404 -0.184 RESID 20 (L): H 8.479 8.479 8.356 0.123 RESID 21 (V): N 118.067 118.067 118.217 -0.150 RESID 21 (V): HA 3.589 3.589 3.648 -0.059 RESID 21 (V): CA 66.792 66.792 66.142 0.650 RESID 21 (V): CB 30.515 30.515 30.861 -0.346 RESID 21 (V): H 7.960 7.960 7.380 0.581 RESID 22 (V): N 118.895 118.895 120.265 -1.370 RESID 22 (V): HA 3.620 3.620 3.637 -0.017 RESID 22 (V): C 176.982 176.982 178.115 -1.133 RESID 22 (V): CA 66.692 66.692 66.782 -0.090 RESID 22 (V): CB 30.606 30.606 31.598 -0.992 RESID 22 (V): H 8.252 8.252 7.935 0.317 RESID 23 (V): N 118.244 118.244 117.989 0.255 RESID 23 (V): HA 3.558 3.558 3.607 -0.049 RESID 23 (V): C 177.074 177.074 177.632 -0.558 RESID 23 (V): CA 67.076 67.076 65.574 1.502 RESID 23 (V): CB 30.728 30.728 30.397 0.331 RESID 23 (V): H 8.530 8.530 8.290 0.240 RESID 24 (L): N 118.335 118.335 121.113 -2.778 RESID 24 (L): HA 3.984 3.984 3.952 0.032 RESID 24 (L): CA 57.647 57.647 57.745 -0.097 RESID 24 (L): CB 40.764 40.764 40.985 -0.221 RESID 24 (L): H 8.562 8.562 7.619 0.943 RESID 25 (G): N 107.097 107.097 106.390 0.707 RESID 25 (G): CA 47.256 47.256 47.395 -0.139 RESID 25 (G): H 8.782 8.782 7.786 0.996 RESID 26 (V): N 121.427 121.427 122.379 -0.952 RESID 26 (V): HA 3.757 3.757 3.738 0.019 RESID 26 (V): CA 66.563 66.563 66.500 0.063 RESID 26 (V): CB 30.821 30.821 31.634 -0.812 RESID 26 (V): H 8.543 8.543 7.550 0.993 RESID 27 (V): N 119.134 119.134 121.026 -1.892 RESID 27 (V): HA 3.564 3.564 3.636 -0.072 RESID 27 (V): CA 67.046 67.046 66.727 0.319 RESID 27 (V): CB 30.728 30.728 31.636 -0.908 RESID 27 (V): H 8.532 8.532 7.900 0.632 RESID 28 (F): N 117.718 117.718 119.595 -1.877 RESID 28 (F): HA 4.364 4.364 4.269 0.095 RESID 28 (F): C 177.159 177.159 178.056 -0.897 RESID 28 (F): CA 60.848 60.848 61.641 -0.793 RESID 28 (F): CB 38.121 38.121 38.266 -0.145 RESID 28 (F): H 8.963 8.963 9.036 -0.073 RESID 29 (G): N 106.830 106.830 107.847 -1.017 RESID 29 (G): CA 47.209 47.209 47.117 0.092 RESID 29 (G): H 8.766 8.766 8.016 0.750 RESID 30 (I): N 120.740 120.740 123.065 -2.325 RESID 30 (I): HA 3.803 3.803 3.677 0.126 RESID 30 (I): CA 64.534 64.534 64.437 0.097 RESID 30 (I): CB 37.407 37.407 37.154 0.253 RESID 30 (I): H 8.444 8.444 8.302 0.142 RESID 31 (L): N 119.572 119.572 119.779 -0.207 RESID 31 (L): HA 4.039 4.039 3.828 0.211 RESID 31 (L): CA 57.962 57.962 58.256 -0.294 RESID 31 (L): CB 41.327 41.327 41.742 -0.415 RESID 31 (L): H 8.331 8.331 7.523 0.808 RESID 32 (I): N 117.771 117.771 117.846 -0.075 RESID 32 (I): HA 3.829 3.829 3.495 0.334 RESID 32 (I): CA 63.503 63.503 65.020 -1.518 RESID 32 (I): CB 37.038 37.038 37.440 -0.402 RESID 32 (I): H 8.536 8.536 7.644 0.892 RESID 33 (K): N 119.817 119.817 119.023 0.794 RESID 33 (K): HA 4.192 4.192 4.149 0.043 RESID 33 (K): CA 57.754 57.754 58.746 -0.992 RESID 33 (K): CB 31.761 31.761 32.310 -0.549 RESID 33 (K): H 8.051 8.051 8.229 -0.178 RESID 34 (R): N 117.067 117.067 116.528 0.539 RESID 34 (R): HA 4.367 4.367 4.238 0.129 RESID 34 (R): CA 56.855 56.855 57.630 -0.775 RESID 34 (R): H 8.265 8.265 7.878 0.387 RESID 35 (R): N 118.245 118.245 117.665 0.580 RESID 35 (R): HA 4.468 4.468 4.438 0.030 RESID 35 (R): CA 55.811 55.811 56.349 -0.537 RESID 35 (R): CB 29.412 29.412 30.864 -1.452 RESID 35 (R): H 8.011 8.011 7.590 0.421 RESID 36 (Q): N 118.610 118.610 120.368 -1.758 RESID 36 (Q): HA 4.240 4.240 4.199 0.040 RESID 36 (Q): C 175.730 175.730 176.010 -0.280 RESID 36 (Q): CA 56.951 56.951 55.773 1.178 RESID 36 (Q): CB 27.957 27.957 27.770 0.187 RESID 36 (Q): H 8.122 8.122 7.696 0.426 RESID 38 (K): N 119.782 119.782 120.628 -0.846 RESID 38 (K): HA 4.370 4.370 4.091 0.279 RESID 38 (K): CA 56.669 56.669 56.483 0.187 RESID 38 (K): CB 32.411 32.411 30.635 1.776 RESID 38 (K): H 8.206 8.206 8.479 -0.273 RESID 39 (I): N 119.330 119.330 124.724 -5.394 RESID 39 (I): HA 4.176 4.176 3.949 0.227 RESID 39 (I): CA 61.404 61.404 62.517 -1.113 RESID 39 (I): CB 37.855 37.855 37.556 0.299 RESID 39 (I): H 7.990 7.990 8.166 -0.176 RESID 40 (R): N 123.312 123.312 128.170 -4.858 RESID 40 (R): HA 4.339 4.339 4.219 0.120 RESID 40 (R): CA 56.598 56.598 56.073 0.525 RESID 40 (R): CB 30.398 30.398 30.710 -0.312 RESID 40 (R): H 8.300 8.300 8.770 -0.470 RESID 42 (Y): N 118.798 118.798 115.902 2.896 RESID 42 (Y): HA 4.514 4.514 4.690 -0.176 RESID 42 (Y): C 175.692 175.692 177.218 -1.526 RESID 42 (Y): CA 58.744 58.744 59.739 -0.995 RESID 42 (Y): CB 38.315 38.315 38.662 -0.347 RESID 42 (Y): H 8.100 8.100 8.213 -0.113 RESID 43 (T): N 113.614 113.614 116.923 -3.309 RESID 43 (T): HA 4.263 4.263 3.995 0.268 RESID 43 (T): CA 62.819 62.819 66.942 -4.123 RESID 43 (T): CB 68.991 68.991 68.697 0.294 RESID 43 (T): H 7.675 7.675 8.272 -0.597 RESID 44 (M): N 120.519 120.519 118.411 2.108 RESID 44 (M): HA 4.322 4.322 4.167 0.155 RESID 44 (M): CA 57.528 57.528 59.207 -1.679 RESID 44 (M): H 8.590 8.590 8.050 0.540 RESID 45 (R): N 118.298 118.298 117.874 0.424 RESID 45 (R): HA 4.017 4.017 4.005 0.012 RESID 45 (R): C 177.512 177.512 178.502 -0.990 RESID 45 (R): CA 58.942 58.942 58.668 0.274 RESID 45 (R): CB 29.177 29.177 29.573 -0.396 RESID 45 (R): H 8.347 8.347 8.182 0.165 RESID 46 (R): N 118.625 118.625 118.295 0.330 RESID 46 (R): HA 4.230 4.230 4.315 -0.085 RESID 46 (R): C 177.837 177.837 178.917 -1.080 RESID 46 (R): CA 57.768 57.768 57.389 0.379 RESID 46 (R): CB 29.208 29.208 30.159 -0.951 RESID 46 (R): H 7.877 7.877 7.655 0.222 RESID 47 (L): N 119.569 119.569 121.279 -1.710 RESID 47 (L): HA 4.173 4.173 4.124 0.049 RESID 47 (L): C 178.362 178.362 178.880 -0.518 RESID 47 (L): CA 57.428 57.428 57.340 0.089 RESID 47 (L): CB 41.223 41.223 41.621 -0.398 RESID 47 (L): H 8.033 8.033 7.318 0.715 RESID 48 (L): N 118.853 118.853 119.249 -0.396 RESID 48 (L): HA 4.179 4.179 4.058 0.121 RESID 48 (L): CA 56.951 56.951 57.596 -0.645 RESID 48 (L): CB 41.106 41.106 40.439 0.667 RESID 48 (L): H 8.186 8.186 7.806 0.380 RESID 49 (Q): N 118.112 118.112 116.050 2.062 RESID 49 (Q): HA 4.181 4.181 4.223 -0.042 RESID 49 (Q): C 177.561 177.561 178.102 -0.541 RESID 49 (Q): CA 57.708 57.708 57.641 0.067 RESID 49 (Q): CB 27.985 27.985 28.737 -0.752 RESID 49 (Q): H 8.098 8.098 7.492 0.606 RESID 50 (E): N 117.589 117.589 119.289 -1.700 RESID 50 (E): HA 4.364 4.364 4.171 0.193 RESID 50 (E): C 176.653 176.653 178.447 -1.794 RESID 50 (E): CA 56.946 56.946 59.138 -2.192 RESID 50 (E): CB 27.907 27.907 29.049 -1.142 RESID 50 (E): H 8.136 8.136 8.291 -0.155 RESID 51 (T): N 111.513 111.513 111.903 -0.390 RESID 51 (T): HA 4.131 4.131 4.002 0.129 RESID 51 (T): CA 64.151 64.151 65.779 -1.628 RESID 51 (T): CB 68.584 68.584 68.015 0.569 RESID 51 (T): H 7.910 7.910 7.774 0.136 RESID 52 (E): N 118.024 118.024 122.734 -4.710 RESID 52 (E): HA 4.255 4.255 4.065 0.190 RESID 52 (E): C 175.839 175.839 179.090 -3.251 RESID 52 (E): CA 56.734 56.734 58.845 -2.111 RESID 52 (E): CB 27.744 27.744 28.671 -0.927 RESID 52 (E): H 7.945 7.945 7.764 0.181 RESID 53 (L): N 118.383 118.383 121.062 -2.679 RESID 53 (L): HA 4.319 4.319 4.178 0.141 RESID 53 (L): C 176.581 176.581 178.163 -1.582 RESID 53 (L): CA 55.712 55.712 57.621 -1.909 RESID 53 (L): CB 42.123 42.123 41.856 0.267 RESID 53 (L): H 7.756 7.756 8.330 -0.574 RESID 54 (V): N 113.648 113.648 113.502 0.146 RESID 54 (V): HA 4.256 4.256 4.431 -0.175 RESID 54 (V): C 174.764 174.764 175.382 -0.618 RESID 54 (V): CA 61.398 61.398 61.455 -0.057 RESID 54 (V): CB 32.318 32.318 32.058 0.260 RESID 54 (V): H 7.525 7.525 7.598 -0.073 RESID 55 (E): N 121.184 121.184 122.721 -1.537 RESID 55 (E): HA 4.640 4.640 4.712 -0.072 RESID 55 (E): C 173.325 173.325 174.828 -1.503 RESID 55 (E): CA 54.188 54.188 52.763 1.425 RESID 55 (E): CB 27.955 27.955 30.147 -2.192 RESID 55 (E): H 7.997 7.997 7.616 0.381 RESID 56 (P): HA 4.537 4.537 4.460 0.077 RESID 56 (P): CA 63.053 63.053 62.663 0.390 RESID 56 (P): CB 31.273 31.273 32.607 -1.334 RESID 57 (L): N 119.781 119.781 118.760 1.021 RESID 57 (L): HA 4.443 4.443 4.621 -0.178 RESID 57 (L): C 176.398 176.398 177.420 -1.022 RESID 57 (L): CA 54.443 54.443 54.861 -0.418 RESID 57 (L): CB 42.117 42.117 43.149 -1.032 RESID 57 (L): H 8.084 8.084 8.326 -0.242 N HA C CA CB H RESID 3 (Q): 0.341 -0.147 -0.121 -0.137 -0.899 -0.230 RESID 4 (R): 3.594 0.404 0.205 -1.194 ----- -0.376 RESID 5 (A): 2.589 -0.084 0.101 0.147 -0.764 0.108 RESID 6 (S): -1.638 0.044 2.517 0.457 -0.976 0.215 RESID 7 (P): ----- 0.326 ----- ----- -0.614 ----- RESID 8 (L): -0.251 0.199 ----- -2.521 0.496 0.297 RESID 9 (T): 1.855 0.054 ----- -0.829 0.393 -0.349 RESID 10 (S): 1.304 0.086 ----- -0.126 -0.354 0.547 RESID 11 (I): -1.513 0.019 -1.057 1.141 0.159 0.347 RESID 12 (I): -2.297 0.191 ----- -1.905 -0.381 -0.323 RESID 13 (S): -0.621 -0.061 ----- 0.826 0.893 0.235 RESID 14 (A): -2.532 -0.039 -1.311 0.100 -0.439 0.423 RESID 15 (V): -3.673 0.062 -1.243 -0.736 -0.835 -0.115 RESID 16 (V): -0.738 0.018 -1.422 0.095 0.152 0.662 RESID 17 (G): -1.610 ----- ----- 0.027 ----- 0.723 RESID 18 (I): -2.662 0.086 -1.240 0.203 -0.769 0.788 RESID 19 (L): -1.723 0.125 -1.125 -0.530 -0.386 0.231 RESID 20 (L): -1.044 0.106 -1.640 -0.452 -0.184 0.123 RESID 21 (V): -0.150 -0.059 ----- 0.650 -0.346 0.581 RESID 22 (V): -1.370 -0.017 -1.133 -0.090 -0.992 0.317 RESID 23 (V): 0.255 -0.049 -0.558 1.502 0.331 0.240 RESID 24 (L): -2.778 0.032 ----- -0.097 -0.221 0.943 RESID 25 (G): 0.707 ----- ----- -0.139 ----- 0.996 RESID 26 (V): -0.952 0.019 ----- 0.063 -0.812 0.993 RESID 27 (V): -1.892 -0.072 ----- 0.319 -0.908 0.632 RESID 28 (F): -1.877 0.095 -0.897 -0.793 -0.145 -0.073 RESID 29 (G): -1.017 ----- ----- 0.092 ----- 0.750 RESID 30 (I): -2.325 0.126 ----- 0.097 0.253 0.142 RESID 31 (L): -0.207 0.211 ----- -0.294 -0.415 0.808 RESID 32 (I): -0.075 0.334 ----- -1.518 -0.402 0.892 RESID 33 (K): 0.794 0.043 ----- -0.992 -0.549 -0.178 RESID 34 (R): 0.539 0.129 ----- -0.775 ----- 0.387 RESID 35 (R): 0.580 0.030 ----- -0.537 -1.452 0.421 RESID 36 (Q): -1.758 0.040 -0.280 1.178 0.187 0.426 RESID 38 (K): -0.846 0.279 ----- 0.187 1.776 -0.273 RESID 39 (I): -5.394 0.227 ----- -1.113 0.299 -0.176 RESID 40 (R): -4.858 0.120 ----- 0.525 -0.312 -0.470 RESID 42 (Y): 2.896 -0.176 -1.526 -0.995 -0.347 -0.113 RESID 43 (T): -3.309 0.268 ----- -4.123 0.294 -0.597 RESID 44 (M): 2.108 0.155 ----- -1.679 ----- 0.540 RESID 45 (R): 0.424 0.012 -0.990 0.274 -0.396 0.165 RESID 46 (R): 0.330 -0.085 -1.080 0.379 -0.951 0.222 RESID 47 (L): -1.710 0.049 -0.518 0.089 -0.398 0.715 RESID 48 (L): -0.396 0.121 ----- -0.645 0.667 0.380 RESID 49 (Q): 2.062 -0.042 -0.541 0.067 -0.752 0.606 RESID 50 (E): -1.700 0.193 -1.794 -2.192 -1.142 -0.155 RESID 51 (T): -0.390 0.129 ----- -1.628 0.569 0.136 RESID 52 (E): -4.710 0.190 -3.251 -2.111 -0.927 0.181 RESID 53 (L): -2.679 0.141 -1.582 -1.909 0.267 -0.574 RESID 54 (V): 0.146 -0.175 -0.618 -0.057 0.260 -0.073 RESID 55 (E): -1.537 -0.072 -1.503 1.425 -2.192 0.381 RESID 56 (P): ----- 0.077 ----- 0.390 -1.334 ----- RESID 57 (L): 1.021 -0.178 -1.022 -0.418 -1.032 -0.242 DATA CS_STAT_INFO N RMS: 2.055 ppm Count: 52 Average Difference: 0.792 +/- 1.915 ppm DATA CS_STAT_INFO HA RMS: 0.154 ppm Count: 57 Average Difference: -0.079 +/- 0.134 ppm DATA CS_STAT_INFO C RMS: 1.314 ppm Count: 27 Average Difference: 0.841 +/- 1.029 ppm DATA CS_STAT_INFO CA RMS: 1.112 ppm Count: 53 Average Difference: 0.386 +/- 1.052 ppm DATA CS_STAT_INFO CB RMS: 0.845 ppm Count: 48 Average Difference: 0.380 +/- 0.763 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 52 Average Difference: -0.235 +/- 0.422 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): N 118.760 118.760 119.284 -0.524 RESID 2 (E): HA 4.372 4.372 4.551 -0.179 RESID 2 (E): C 175.583 175.583 175.177 0.406 RESID 2 (E): CA 55.730 55.730 55.830 -0.099 RESID 2 (E): CB 28.730 28.730 31.409 -2.679 RESID 2 (E): H 8.280 8.280 8.411 -0.131 RESID 3 (Q): N 120.729 120.729 119.499 1.230 RESID 3 (Q): HA 4.382 4.382 4.666 -0.284 RESID 3 (Q): C 175.292 175.292 175.104 0.188 RESID 3 (Q): CA 55.568 55.568 55.239 0.329 RESID 3 (Q): CB 28.636 28.636 30.841 -2.205 RESID 3 (Q): H 8.305 8.305 8.533 -0.228 RESID 4 (R): N 121.585 121.585 117.369 4.216 RESID 4 (R): HA 4.408 4.408 4.017 0.391 RESID 4 (R): C 175.148 175.148 175.115 0.033 RESID 4 (R): CA 55.489 55.489 56.938 -1.449 RESID 4 (R): H 8.276 8.276 8.528 -0.252 RESID 5 (A): N 124.519 124.519 121.964 2.555 RESID 5 (A): HA 4.428 4.428 4.520 -0.092 RESID 5 (A): C 176.749 176.749 177.114 -0.365 RESID 5 (A): CA 51.690 51.690 51.438 0.252 RESID 5 (A): CB 19.014 19.014 19.429 -0.415 RESID 5 (A): H 8.308 8.308 8.227 0.081 RESID 6 (S): N 115.814 115.814 117.281 -1.467 RESID 6 (S): HA 4.871 4.871 4.821 0.050 RESID 6 (S): C 176.747 176.747 174.378 2.369 RESID 6 (S): CA 55.980 55.980 55.867 0.113 RESID 6 (S): CB 63.250 63.250 64.015 -0.765 RESID 6 (S): H 8.361 8.361 8.079 0.282 RESID 7 (P): HA 4.630 4.630 4.344 0.286 RESID 7 (P): CB 31.476 31.476 32.025 -0.549 RESID 8 (L): N 118.675 118.675 119.264 -0.589 RESID 8 (L): HA 4.261 4.261 4.133 0.128 RESID 8 (L): CA 56.770 56.770 58.462 -1.692 RESID 8 (L): CB 41.330 41.330 41.081 0.249 RESID 8 (L): H 8.331 8.331 8.146 0.185 RESID 9 (T): N 112.157 112.157 109.014 3.143 RESID 9 (T): HA 4.007 4.007 3.956 0.051 RESID 9 (T): CA 65.261 65.261 65.620 -0.359 RESID 9 (T): CB 67.855 67.855 68.423 -0.568 RESID 9 (T): H 7.991 7.991 8.219 -0.228 RESID 10 (S): N 118.435 118.435 117.505 0.930 RESID 10 (S): HA 4.401 4.401 4.326 0.075 RESID 10 (S): CA 60.997 60.997 60.626 0.371 RESID 10 (S): CB 62.679 62.679 63.326 -0.647 RESID 10 (S): H 8.095 8.095 7.534 0.561 RESID 11 (I): N 121.232 121.232 122.552 -1.320 RESID 11 (I): HA 3.930 3.930 3.914 0.016 RESID 11 (I): C 176.437 176.437 177.424 -0.987 RESID 11 (I): CA 63.935 63.935 62.631 1.304 RESID 11 (I): CB 37.602 37.602 37.383 0.219 RESID 11 (I): H 8.071 8.071 7.693 0.378 RESID 12 (I): N 118.699 118.699 120.787 -2.088 RESID 12 (I): HA 3.723 3.723 3.572 0.151 RESID 12 (I): CA 64.523 64.523 66.287 -1.764 RESID 12 (I): CB 37.014 37.014 37.512 -0.498 RESID 12 (I): H 8.293 8.293 8.638 -0.345 RESID 13 (S): N 114.600 114.600 115.205 -0.605 RESID 13 (S): HA 4.119 4.119 4.225 -0.106 RESID 13 (S): CA 62.515 62.515 61.215 1.300 RESID 13 (S): CB 63.745 63.745 62.955 0.790 RESID 13 (S): H 8.032 8.032 7.848 0.184 RESID 14 (A): N 122.392 122.392 125.565 -3.173 RESID 14 (A): HA 4.136 4.136 4.218 -0.082 RESID 14 (A): C 177.857 177.857 179.426 -1.569 RESID 14 (A): CA 54.769 54.769 54.651 0.118 RESID 14 (A): CB 17.885 17.885 18.405 -0.520 RESID 14 (A): H 7.789 7.789 7.343 0.446 RESID 15 (V): N 116.289 116.289 120.145 -3.856 RESID 15 (V): HA 3.608 3.608 3.642 -0.034 RESID 15 (V): C 176.687 176.687 178.020 -1.333 RESID 15 (V): CA 66.538 66.538 66.307 0.231 RESID 15 (V): CB 30.967 30.967 31.331 -0.364 RESID 15 (V): H 8.175 8.175 8.341 -0.166 RESID 16 (V): N 118.137 118.137 118.569 -0.432 RESID 16 (V): HA 3.592 3.592 3.567 0.025 RESID 16 (V): C 176.669 176.669 178.144 -1.475 RESID 16 (V): CA 66.690 66.690 66.755 -0.065 RESID 16 (V): CB 30.740 30.740 30.490 0.250 RESID 16 (V): H 8.419 8.419 7.689 0.730 RESID 17 (G): N 106.079 106.079 107.992 -1.913 RESID 17 (G): CA 47.389 47.389 47.397 -0.008 RESID 17 (G): H 8.386 8.386 7.650 0.736 RESID 18 (I): N 119.968 119.968 122.355 -2.387 RESID 18 (I): HA 3.711 3.711 3.651 0.060 RESID 18 (I): C 176.690 176.690 177.946 -1.256 RESID 18 (I): CA 64.672 64.672 64.348 0.324 RESID 18 (I): CB 36.978 36.978 37.752 -0.774 RESID 18 (I): H 8.315 8.315 7.525 0.790 RESID 19 (L): N 119.007 119.007 120.828 -1.821 RESID 19 (L): HA 3.989 3.989 3.857 0.132 RESID 19 (L): C 177.788 177.788 178.927 -1.139 RESID 19 (L): CA 57.848 57.848 58.375 -0.527 RESID 19 (L): CB 41.093 41.093 41.651 -0.558 RESID 19 (L): H 8.266 8.266 7.950 0.316 RESID 20 (L): N 117.764 117.764 118.932 -1.168 RESID 20 (L): HA 4.023 4.023 3.921 0.102 RESID 20 (L): C 177.719 177.719 179.120 -1.401 RESID 20 (L): CA 57.833 57.833 58.618 -0.785 RESID 20 (L): CB 41.220 41.220 41.779 -0.559 RESID 20 (L): H 8.479 8.479 8.287 0.192 RESID 21 (V): N 118.067 118.067 118.140 -0.073 RESID 21 (V): HA 3.589 3.589 3.586 0.003 RESID 21 (V): CA 66.792 66.792 66.273 0.519 RESID 21 (V): CB 30.515 30.515 31.412 -0.897 RESID 21 (V): H 7.960 7.960 7.438 0.522 RESID 22 (V): N 118.895 118.895 120.668 -1.773 RESID 22 (V): HA 3.620 3.620 3.727 -0.107 RESID 22 (V): C 176.982 176.982 177.757 -0.775 RESID 22 (V): CA 66.692 66.692 66.456 0.237 RESID 22 (V): CB 30.606 30.606 31.346 -0.740 RESID 22 (V): H 8.252 8.252 7.782 0.470 RESID 23 (V): N 118.244 118.244 118.649 -0.405 RESID 23 (V): HA 3.558 3.558 3.610 -0.052 RESID 23 (V): C 177.074 177.074 178.047 -0.973 RESID 23 (V): CA 67.076 67.076 66.091 0.985 RESID 23 (V): CB 30.728 30.728 30.334 0.394 RESID 23 (V): H 8.530 8.530 8.123 0.407 RESID 24 (L): N 118.335 118.335 120.829 -2.494 RESID 24 (L): HA 3.984 3.984 4.042 -0.058 RESID 24 (L): CA 57.647 57.647 57.624 0.022 RESID 24 (L): CB 40.764 40.764 41.012 -0.248 RESID 24 (L): H 8.562 8.562 7.747 0.815 RESID 25 (G): N 107.097 107.097 107.109 -0.012 RESID 25 (G): CA 47.256 47.256 47.553 -0.298 RESID 25 (G): H 8.782 8.782 7.796 0.986 RESID 26 (V): N 121.427 121.427 121.583 -0.156 RESID 26 (V): HA 3.757 3.757 3.832 -0.075 RESID 26 (V): CA 66.563 66.563 65.090 1.473 RESID 26 (V): CB 30.821 30.821 31.235 -0.414 RESID 26 (V): H 8.543 8.543 7.735 0.808 RESID 27 (V): N 119.134 119.134 120.620 -1.486 RESID 27 (V): HA 3.564 3.564 3.710 -0.146 RESID 27 (V): CA 67.046 67.046 66.554 0.492 RESID 27 (V): CB 30.728 30.728 31.265 -0.537 RESID 27 (V): H 8.532 8.532 7.319 1.213 RESID 28 (F): N 117.718 117.718 119.702 -1.984 RESID 28 (F): HA 4.364 4.364 4.213 0.151 RESID 28 (F): C 177.159 177.159 178.088 -0.929 RESID 28 (F): CA 60.848 60.848 62.093 -1.245 RESID 28 (F): CB 38.121 38.121 37.971 0.150 RESID 28 (F): H 8.963 8.963 9.346 -0.383 RESID 29 (G): N 106.830 106.830 107.421 -0.591 RESID 29 (G): CA 47.209 47.209 47.255 -0.046 RESID 29 (G): H 8.766 8.766 8.054 0.712 RESID 30 (I): N 120.740 120.740 123.344 -2.604 RESID 30 (I): HA 3.803 3.803 3.626 0.177 RESID 30 (I): CA 64.534 64.534 65.182 -0.648 RESID 30 (I): CB 37.407 37.407 37.970 -0.563 RESID 30 (I): H 8.444 8.444 7.824 0.620 RESID 31 (L): N 119.572 119.572 120.068 -0.496 RESID 31 (L): HA 4.039 4.039 3.837 0.202 RESID 31 (L): CA 57.962 57.962 58.206 -0.243 RESID 31 (L): CB 41.327 41.327 41.819 -0.492 RESID 31 (L): H 8.331 8.331 7.573 0.758 RESID 32 (I): N 117.771 117.771 118.852 -1.081 RESID 32 (I): HA 3.829 3.829 3.474 0.355 RESID 32 (I): CA 63.503 63.503 65.631 -2.128 RESID 32 (I): CB 37.038 37.038 37.428 -0.390 RESID 32 (I): H 8.536 8.536 7.761 0.774 RESID 33 (K): N 119.817 119.817 119.312 0.505 RESID 33 (K): HA 4.192 4.192 4.036 0.156 RESID 33 (K): CA 57.754 57.754 58.892 -1.138 RESID 33 (K): CB 31.761 31.761 32.228 -0.467 RESID 33 (K): H 8.051 8.051 8.308 -0.257 RESID 34 (R): N 117.067 117.067 115.423 1.644 RESID 34 (R): HA 4.367 4.367 4.188 0.179 RESID 34 (R): CA 56.855 56.855 57.831 -0.976 RESID 34 (R): H 8.265 8.265 7.795 0.470 RESID 35 (R): N 118.245 118.245 118.429 -0.184 RESID 35 (R): HA 4.468 4.468 4.318 0.150 RESID 35 (R): CA 55.811 55.811 57.310 -1.499 RESID 35 (R): CB 29.412 29.412 30.718 -1.306 RESID 35 (R): H 8.011 8.011 7.598 0.413 RESID 36 (Q): N 118.610 118.610 118.629 -0.019 RESID 36 (Q): HA 4.240 4.240 4.129 0.111 RESID 36 (Q): C 175.730 175.730 175.634 0.096 RESID 36 (Q): CA 56.951 56.951 56.954 -0.003 RESID 36 (Q): CB 27.957 27.957 29.223 -1.266 RESID 36 (Q): H 8.122 8.122 8.076 0.046 RESID 38 (K): N 119.782 119.782 116.161 3.621 RESID 38 (K): HA 4.370 4.370 4.444 -0.074 RESID 38 (K): CA 56.669 56.669 55.839 0.830 RESID 38 (K): CB 32.411 32.411 33.805 -1.394 RESID 38 (K): H 8.206 8.206 8.265 -0.059 RESID 39 (I): N 119.330 119.330 122.013 -2.683 RESID 39 (I): HA 4.176 4.176 3.878 0.298 RESID 39 (I): CA 61.404 61.404 62.184 -0.779 RESID 39 (I): CB 37.855 37.855 38.154 -0.299 RESID 39 (I): H 7.990 7.990 8.181 -0.191 RESID 40 (R): N 123.312 123.312 128.161 -4.849 RESID 40 (R): HA 4.339 4.339 4.256 0.083 RESID 40 (R): CA 56.598 56.598 57.976 -1.378 RESID 40 (R): CB 30.398 30.398 30.667 -0.269 RESID 40 (R): H 8.300 8.300 8.494 -0.194 RESID 42 (Y): N 118.798 118.798 120.899 -2.101 RESID 42 (Y): HA 4.514 4.514 4.703 -0.189 RESID 42 (Y): C 175.692 175.692 176.468 -0.776 RESID 42 (Y): CA 58.744 58.744 57.992 0.752 RESID 42 (Y): CB 38.315 38.315 37.352 0.963 RESID 42 (Y): H 8.100 8.100 8.462 -0.362 RESID 43 (T): N 113.614 113.614 117.224 -3.610 RESID 43 (T): HA 4.263 4.263 4.019 0.244 RESID 43 (T): CA 62.819 62.819 66.469 -3.650 RESID 43 (T): CB 68.991 68.991 68.660 0.331 RESID 43 (T): H 7.675 7.675 8.171 -0.495 RESID 44 (M): N 120.519 120.519 119.293 1.226 RESID 44 (M): HA 4.322 4.322 4.169 0.153 RESID 44 (M): CA 57.528 57.528 58.977 -1.449 RESID 44 (M): H 8.590 8.590 8.279 0.311 RESID 45 (R): N 118.298 118.298 116.451 1.847 RESID 45 (R): HA 4.017 4.017 3.984 0.033 RESID 45 (R): C 177.512 177.512 178.182 -0.670 RESID 45 (R): CA 58.942 58.942 58.324 0.618 RESID 45 (R): CB 29.177 29.177 29.546 -0.369 RESID 45 (R): H 8.347 8.347 8.313 0.034 RESID 46 (R): N 118.625 118.625 118.070 0.555 RESID 46 (R): HA 4.230 4.230 4.362 -0.132 RESID 46 (R): C 177.837 177.837 178.513 -0.676 RESID 46 (R): CA 57.768 57.768 57.113 0.655 RESID 46 (R): CB 29.208 29.208 30.157 -0.949 RESID 46 (R): H 7.877 7.877 7.815 0.062 RESID 47 (L): N 119.569 119.569 121.018 -1.449 RESID 47 (L): HA 4.173 4.173 4.189 -0.016 RESID 47 (L): C 178.362 178.362 178.769 -0.407 RESID 47 (L): CA 57.428 57.428 56.974 0.454 RESID 47 (L): CB 41.223 41.223 41.640 -0.417 RESID 47 (L): H 8.033 8.033 7.922 0.111 RESID 48 (L): N 118.853 118.853 118.716 0.137 RESID 48 (L): HA 4.179 4.179 3.972 0.207 RESID 48 (L): CA 56.951 56.951 57.121 -0.170 RESID 48 (L): CB 41.106 41.106 40.615 0.491 RESID 48 (L): H 8.186 8.186 7.780 0.406 RESID 49 (Q): N 118.112 118.112 115.251 2.861 RESID 49 (Q): HA 4.181 4.181 4.127 0.054 RESID 49 (Q): C 177.561 177.561 178.565 -1.004 RESID 49 (Q): CA 57.708 57.708 57.940 -0.232 RESID 49 (Q): CB 27.985 27.985 28.868 -0.883 RESID 49 (Q): H 8.098 8.098 7.483 0.615 RESID 50 (E): N 117.589 117.589 118.786 -1.197 RESID 50 (E): HA 4.364 4.364 4.296 0.068 RESID 50 (E): C 176.653 176.653 178.282 -1.629 RESID 50 (E): CA 56.946 56.946 58.264 -1.318 RESID 50 (E): CB 27.907 27.907 29.043 -1.136 RESID 50 (E): H 8.136 8.136 8.268 -0.132 RESID 51 (T): N 111.513 111.513 112.073 -0.560 RESID 51 (T): HA 4.131 4.131 3.962 0.169 RESID 51 (T): CA 64.151 64.151 66.008 -1.857 RESID 51 (T): CB 68.584 68.584 68.247 0.337 RESID 51 (T): H 7.910 7.910 7.684 0.226 RESID 52 (E): N 118.024 118.024 122.589 -4.565 RESID 52 (E): HA 4.255 4.255 4.010 0.245 RESID 52 (E): C 175.839 175.839 178.733 -2.894 RESID 52 (E): CA 56.734 56.734 58.810 -2.076 RESID 52 (E): CB 27.744 27.744 28.781 -1.037 RESID 52 (E): H 7.945 7.945 7.749 0.196 RESID 53 (L): N 118.383 118.383 120.584 -2.201 RESID 53 (L): HA 4.319 4.319 4.201 0.118 RESID 53 (L): C 176.581 176.581 178.163 -1.582 RESID 53 (L): CA 55.712 55.712 57.533 -1.821 RESID 53 (L): CB 42.123 42.123 41.895 0.228 RESID 53 (L): H 7.756 7.756 8.434 -0.678 RESID 54 (V): N 113.648 113.648 111.579 2.069 RESID 54 (V): HA 4.256 4.256 4.436 -0.180 RESID 54 (V): C 174.764 174.764 175.729 -0.965 RESID 54 (V): CA 61.398 61.398 60.583 0.815 RESID 54 (V): CB 32.318 32.318 32.085 0.233 RESID 54 (V): H 7.525 7.525 7.500 0.025 RESID 55 (E): N 121.184 121.184 122.532 -1.348 RESID 55 (E): HA 4.640 4.640 4.558 0.082 RESID 55 (E): C 173.325 173.325 175.520 -2.195 RESID 55 (E): CA 54.188 54.188 54.891 -0.702 RESID 55 (E): CB 27.955 27.955 30.195 -2.240 RESID 55 (E): H 7.997 7.997 7.502 0.495 RESID 56 (P): HA 4.537 4.537 4.513 0.024 RESID 56 (P): CA 63.053 63.053 63.083 -0.030 RESID 56 (P): CB 31.273 31.273 32.397 -1.124 RESID 57 (L): N 119.781 119.781 119.485 0.296 RESID 57 (L): HA 4.443 4.443 4.587 -0.144 RESID 57 (L): C 176.398 176.398 177.087 -0.689 RESID 57 (L): CA 54.443 54.443 54.664 -0.221 RESID 57 (L): CB 42.117 42.117 43.070 -0.953 RESID 57 (L): H 8.084 8.084 8.351 -0.267 N HA C CA CB H RESID 3 (Q): 1.230 -0.284 0.188 0.329 -2.205 -0.228 RESID 4 (R): 4.216 0.391 0.033 -1.449 ----- -0.252 RESID 5 (A): 2.555 -0.092 -0.365 0.252 -0.415 0.081 RESID 6 (S): -1.467 0.050 2.369 0.113 -0.765 0.282 RESID 7 (P): ----- 0.286 ----- ----- -0.549 ----- RESID 8 (L): -0.589 0.128 ----- -1.692 0.249 0.185 RESID 9 (T): 3.143 0.051 ----- -0.359 -0.568 -0.228 RESID 10 (S): 0.930 0.075 ----- 0.371 -0.647 0.561 RESID 11 (I): -1.320 0.016 -0.987 1.304 0.219 0.378 RESID 12 (I): -2.088 0.151 ----- -1.764 -0.498 -0.345 RESID 13 (S): -0.605 -0.106 ----- 1.300 0.790 0.184 RESID 14 (A): -3.173 -0.082 -1.569 0.118 -0.520 0.446 RESID 15 (V): -3.856 -0.034 -1.333 0.231 -0.364 -0.166 RESID 16 (V): -0.432 0.025 -1.475 -0.065 0.250 0.730 RESID 17 (G): -1.913 ----- ----- -0.008 ----- 0.736 RESID 18 (I): -2.387 0.060 -1.256 0.324 -0.774 0.790 RESID 19 (L): -1.821 0.132 -1.139 -0.527 -0.558 0.316 RESID 20 (L): -1.168 0.102 -1.401 -0.785 -0.559 0.192 RESID 21 (V): -0.073 0.003 ----- 0.519 -0.897 0.522 RESID 22 (V): -1.773 -0.107 -0.775 0.237 -0.740 0.470 RESID 23 (V): -0.405 -0.052 -0.973 0.985 0.394 0.407 RESID 24 (L): -2.494 -0.058 ----- 0.022 -0.248 0.815 RESID 25 (G): -0.012 ----- ----- -0.298 ----- 0.986 RESID 26 (V): -0.156 -0.075 ----- 1.473 -0.414 0.808 RESID 27 (V): -1.486 -0.146 ----- 0.492 -0.537 1.213 RESID 28 (F): -1.984 0.151 -0.929 -1.245 0.150 -0.383 RESID 29 (G): -0.591 ----- ----- -0.046 ----- 0.712 RESID 30 (I): -2.604 0.177 ----- -0.648 -0.563 0.620 RESID 31 (L): -0.496 0.202 ----- -0.243 -0.492 0.758 RESID 32 (I): -1.081 0.355 ----- -2.128 -0.390 0.774 RESID 33 (K): 0.505 0.156 ----- -1.138 -0.467 -0.257 RESID 34 (R): 1.644 0.179 ----- -0.976 ----- 0.470 RESID 35 (R): -0.184 0.150 ----- -1.499 -1.306 0.413 RESID 36 (Q): -0.019 0.111 0.096 -0.003 -1.266 0.046 RESID 38 (K): 3.621 -0.074 ----- 0.830 -1.394 -0.059 RESID 39 (I): -2.683 0.298 ----- -0.779 -0.299 -0.191 RESID 40 (R): -4.849 0.083 ----- -1.378 -0.269 -0.194 RESID 42 (Y): -2.101 -0.189 -0.776 0.752 0.963 -0.362 RESID 43 (T): -3.610 0.244 ----- -3.650 0.331 -0.495 RESID 44 (M): 1.226 0.153 ----- -1.449 ----- 0.311 RESID 45 (R): 1.847 0.033 -0.670 0.618 -0.369 0.034 RESID 46 (R): 0.555 -0.132 -0.676 0.655 -0.949 0.062 RESID 47 (L): -1.449 -0.016 -0.407 0.454 -0.417 0.111 RESID 48 (L): 0.137 0.207 ----- -0.170 0.491 0.406 RESID 49 (Q): 2.861 0.054 -1.004 -0.232 -0.883 0.615 RESID 50 (E): -1.197 0.068 -1.629 -1.318 -1.136 -0.132 RESID 51 (T): -0.560 0.169 ----- -1.857 0.337 0.226 RESID 52 (E): -4.565 0.245 -2.894 -2.076 -1.037 0.196 RESID 53 (L): -2.201 0.118 -1.582 -1.821 0.228 -0.678 RESID 54 (V): 2.069 -0.180 -0.965 0.815 0.233 0.025 RESID 55 (E): -1.348 0.082 -2.195 -0.702 -2.240 0.495 RESID 56 (P): ----- 0.024 ----- -0.030 -1.124 ----- RESID 57 (L): 0.296 -0.144 -0.689 -0.221 -0.953 -0.267 DATA CS_STAT_INFO N RMS: 2.069 ppm Count: 52 Average Difference: 0.624 +/- 1.992 ppm DATA CS_STAT_INFO HA RMS: 0.163 ppm Count: 57 Average Difference: -0.069 +/- 0.149 ppm DATA CS_STAT_INFO C RMS: 1.262 ppm Count: 27 Average Difference: 0.837 +/- 0.963 ppm DATA CS_STAT_INFO CA RMS: 1.083 ppm Count: 53 Average Difference: 0.348 +/- 1.035 ppm DATA CS_STAT_INFO CB RMS: 0.889 ppm Count: 48 Average Difference: 0.518 +/- 0.730 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 52 Average Difference: -0.231 +/- 0.427 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): N 118.760 118.760 119.418 -0.658 RESID 2 (E): HA 4.372 4.372 4.405 -0.033 RESID 2 (E): C 175.583 175.583 175.011 0.572 RESID 2 (E): CA 55.730 55.730 56.019 -0.289 RESID 2 (E): CB 28.730 28.730 31.107 -2.377 RESID 2 (E): H 8.280 8.280 8.634 -0.354 RESID 3 (Q): N 120.729 120.729 120.191 0.538 RESID 3 (Q): HA 4.382 4.382 4.535 -0.153 RESID 3 (Q): C 175.292 175.292 176.226 -0.934 RESID 3 (Q): CA 55.568 55.568 55.565 0.003 RESID 3 (Q): CB 28.636 28.636 29.448 -0.812 RESID 3 (Q): H 8.305 8.305 8.588 -0.283 RESID 4 (R): N 121.585 121.585 117.505 4.080 RESID 4 (R): HA 4.408 4.408 3.927 0.481 RESID 4 (R): C 175.148 175.148 175.350 -0.202 RESID 4 (R): CA 55.489 55.489 56.752 -1.263 RESID 4 (R): H 8.276 8.276 8.669 -0.393 RESID 5 (A): N 124.519 124.519 121.506 3.013 RESID 5 (A): HA 4.428 4.428 4.465 -0.037 RESID 5 (A): C 176.749 176.749 176.899 -0.150 RESID 5 (A): CA 51.690 51.690 51.364 0.326 RESID 5 (A): CB 19.014 19.014 19.848 -0.834 RESID 5 (A): H 8.308 8.308 8.176 0.132 RESID 6 (S): N 115.814 115.814 117.553 -1.739 RESID 6 (S): HA 4.871 4.871 4.835 0.036 RESID 6 (S): C 176.747 176.747 174.122 2.625 RESID 6 (S): CA 55.980 55.980 55.273 0.707 RESID 6 (S): CB 63.250 63.250 64.037 -0.787 RESID 6 (S): H 8.361 8.361 8.118 0.243 RESID 7 (P): HA 4.630 4.630 4.288 0.342 RESID 7 (P): CB 31.476 31.476 31.940 -0.464 RESID 8 (L): N 118.675 118.675 119.362 -0.687 RESID 8 (L): HA 4.261 4.261 4.132 0.129 RESID 8 (L): CA 56.770 56.770 58.403 -1.633 RESID 8 (L): CB 41.330 41.330 40.940 0.390 RESID 8 (L): H 8.331 8.331 8.165 0.166 RESID 9 (T): N 112.157 112.157 108.989 3.168 RESID 9 (T): HA 4.007 4.007 3.969 0.038 RESID 9 (T): CA 65.261 65.261 65.696 -0.435 RESID 9 (T): CB 67.855 67.855 68.394 -0.539 RESID 9 (T): H 7.991 7.991 8.259 -0.268 RESID 10 (S): N 118.435 118.435 117.196 1.239 RESID 10 (S): HA 4.401 4.401 4.324 0.077 RESID 10 (S): CA 60.997 60.997 61.683 -0.686 RESID 10 (S): CB 62.679 62.679 63.074 -0.395 RESID 10 (S): H 8.095 8.095 7.611 0.484 RESID 11 (I): N 121.232 121.232 122.772 -1.540 RESID 11 (I): HA 3.930 3.930 3.894 0.036 RESID 11 (I): C 176.437 176.437 177.699 -1.262 RESID 11 (I): CA 63.935 63.935 62.966 0.969 RESID 11 (I): CB 37.602 37.602 37.420 0.181 RESID 11 (I): H 8.071 8.071 7.656 0.415 RESID 12 (I): N 118.699 118.699 120.931 -2.232 RESID 12 (I): HA 3.723 3.723 3.531 0.192 RESID 12 (I): CA 64.523 64.523 66.384 -1.861 RESID 12 (I): CB 37.014 37.014 37.406 -0.392 RESID 12 (I): H 8.293 8.293 8.565 -0.272 RESID 13 (S): N 114.600 114.600 115.015 -0.415 RESID 13 (S): HA 4.119 4.119 4.171 -0.052 RESID 13 (S): CA 62.515 62.515 62.078 0.437 RESID 13 (S): CB 63.745 63.745 62.927 0.818 RESID 13 (S): H 8.032 8.032 7.767 0.265 RESID 14 (A): N 122.392 122.392 124.777 -2.385 RESID 14 (A): HA 4.136 4.136 4.171 -0.035 RESID 14 (A): C 177.857 177.857 179.605 -1.748 RESID 14 (A): CA 54.769 54.769 54.958 -0.189 RESID 14 (A): CB 17.885 17.885 18.224 -0.339 RESID 14 (A): H 7.789 7.789 7.344 0.445 RESID 15 (V): N 116.289 116.289 119.934 -3.645 RESID 15 (V): HA 3.608 3.608 3.670 -0.062 RESID 15 (V): C 176.687 176.687 178.167 -1.480 RESID 15 (V): CA 66.538 66.538 65.432 1.106 RESID 15 (V): CB 30.967 30.967 30.892 0.075 RESID 15 (V): H 8.175 8.175 8.307 -0.132 RESID 16 (V): N 118.137 118.137 119.072 -0.935 RESID 16 (V): HA 3.592 3.592 3.587 0.005 RESID 16 (V): C 176.669 176.669 178.184 -1.515 RESID 16 (V): CA 66.690 66.690 66.853 -0.163 RESID 16 (V): CB 30.740 30.740 30.405 0.335 RESID 16 (V): H 8.419 8.419 8.046 0.373 RESID 17 (G): N 106.079 106.079 107.904 -1.825 RESID 17 (G): CA 47.389 47.389 47.462 -0.074 RESID 17 (G): H 8.386 8.386 7.703 0.683 RESID 18 (I): N 119.968 119.968 122.323 -2.355 RESID 18 (I): HA 3.711 3.711 3.663 0.048 RESID 18 (I): C 176.690 176.690 177.922 -1.232 RESID 18 (I): CA 64.672 64.672 64.298 0.374 RESID 18 (I): CB 36.978 36.978 37.790 -0.812 RESID 18 (I): H 8.315 8.315 7.529 0.786 RESID 19 (L): N 119.007 119.007 120.884 -1.877 RESID 19 (L): HA 3.989 3.989 3.866 0.123 RESID 19 (L): C 177.788 177.788 178.914 -1.126 RESID 19 (L): CA 57.848 57.848 58.410 -0.562 RESID 19 (L): CB 41.093 41.093 41.566 -0.473 RESID 19 (L): H 8.266 8.266 8.123 0.143 RESID 20 (L): N 117.764 117.764 118.867 -1.103 RESID 20 (L): HA 4.023 4.023 3.948 0.075 RESID 20 (L): C 177.719 177.719 179.203 -1.484 RESID 20 (L): CA 57.833 57.833 58.400 -0.567 RESID 20 (L): CB 41.220 41.220 41.543 -0.323 RESID 20 (L): H 8.479 8.479 8.402 0.077 RESID 21 (V): N 118.067 118.067 117.981 0.086 RESID 21 (V): HA 3.589 3.589 3.659 -0.070 RESID 21 (V): CA 66.792 66.792 65.945 0.847 RESID 21 (V): CB 30.515 30.515 30.690 -0.175 RESID 21 (V): H 7.960 7.960 7.471 0.489 RESID 22 (V): N 118.895 118.895 120.735 -1.840 RESID 22 (V): HA 3.620 3.620 3.716 -0.096 RESID 22 (V): C 176.982 176.982 177.930 -0.948 RESID 22 (V): CA 66.692 66.692 66.206 0.486 RESID 22 (V): CB 30.606 30.606 31.382 -0.776 RESID 22 (V): H 8.252 8.252 7.813 0.439 RESID 23 (V): N 118.244 118.244 117.976 0.268 RESID 23 (V): HA 3.558 3.558 3.497 0.061 RESID 23 (V): C 177.074 177.074 177.936 -0.862 RESID 23 (V): CA 67.076 67.076 66.428 0.647 RESID 23 (V): CB 30.728 30.728 31.159 -0.430 RESID 23 (V): H 8.530 8.530 7.985 0.545 RESID 24 (L): N 118.335 118.335 120.368 -2.033 RESID 24 (L): HA 3.984 3.984 4.010 -0.026 RESID 24 (L): CA 57.647 57.647 57.514 0.133 RESID 24 (L): CB 40.764 40.764 41.187 -0.423 RESID 24 (L): H 8.562 8.562 7.708 0.854 RESID 25 (G): N 107.097 107.097 106.781 0.316 RESID 25 (G): CA 47.256 47.256 47.429 -0.173 RESID 25 (G): H 8.782 8.782 7.679 1.103 RESID 26 (V): N 121.427 121.427 121.573 -0.146 RESID 26 (V): HA 3.757 3.757 3.695 0.062 RESID 26 (V): CA 66.563 66.563 66.554 0.009 RESID 26 (V): CB 30.821 30.821 31.828 -1.007 RESID 26 (V): H 8.543 8.543 7.616 0.927 RESID 27 (V): N 119.134 119.134 120.549 -1.415 RESID 27 (V): HA 3.564 3.564 3.762 -0.198 RESID 27 (V): CA 67.046 67.046 65.149 1.897 RESID 27 (V): CB 30.728 30.728 31.213 -0.485 RESID 27 (V): H 8.532 8.532 7.373 1.159 RESID 28 (F): N 117.718 117.718 119.804 -2.086 RESID 28 (F): HA 4.364 4.364 4.211 0.153 RESID 28 (F): C 177.159 177.159 178.055 -0.896 RESID 28 (F): CA 60.848 60.848 61.900 -1.052 RESID 28 (F): CB 38.121 38.121 37.962 0.159 RESID 28 (F): H 8.963 8.963 9.246 -0.283 RESID 29 (G): N 106.830 106.830 107.351 -0.521 RESID 29 (G): CA 47.209 47.209 47.307 -0.098 RESID 29 (G): H 8.766 8.766 8.144 0.622 RESID 30 (I): N 120.740 120.740 123.272 -2.532 RESID 30 (I): HA 3.803 3.803 3.643 0.160 RESID 30 (I): CA 64.534 64.534 65.137 -0.603 RESID 30 (I): CB 37.407 37.407 37.979 -0.572 RESID 30 (I): H 8.444 8.444 7.688 0.756 RESID 31 (L): N 119.572 119.572 120.064 -0.492 RESID 31 (L): HA 4.039 4.039 3.850 0.189 RESID 31 (L): CA 57.962 57.962 58.084 -0.122 RESID 31 (L): CB 41.327 41.327 41.806 -0.479 RESID 31 (L): H 8.331 8.331 7.577 0.754 RESID 32 (I): N 117.771 117.771 118.849 -1.078 RESID 32 (I): HA 3.829 3.829 3.498 0.331 RESID 32 (I): CA 63.503 63.503 65.616 -2.113 RESID 32 (I): CB 37.038 37.038 37.468 -0.430 RESID 32 (I): H 8.536 8.536 7.732 0.804 RESID 33 (K): N 119.817 119.817 120.018 -0.201 RESID 33 (K): HA 4.192 4.192 3.943 0.249 RESID 33 (K): CA 57.754 57.754 59.110 -1.356 RESID 33 (K): CB 31.761 31.761 32.275 -0.514 RESID 33 (K): H 8.051 8.051 8.248 -0.197 RESID 34 (R): N 117.067 117.067 115.918 1.149 RESID 34 (R): HA 4.367 4.367 4.181 0.186 RESID 34 (R): CA 56.855 56.855 57.974 -1.119 RESID 34 (R): H 8.265 8.265 7.876 0.389 RESID 35 (R): N 118.245 118.245 118.836 -0.591 RESID 35 (R): HA 4.468 4.468 4.349 0.119 RESID 35 (R): CA 55.811 55.811 57.170 -1.359 RESID 35 (R): CB 29.412 29.412 31.202 -1.790 RESID 35 (R): H 8.011 8.011 7.744 0.267 RESID 36 (Q): N 118.610 118.610 119.465 -0.855 RESID 36 (Q): HA 4.240 4.240 4.071 0.169 RESID 36 (Q): C 175.730 175.730 175.754 -0.024 RESID 36 (Q): CA 56.951 56.951 57.486 -0.535 RESID 36 (Q): CB 27.957 27.957 27.692 0.265 RESID 36 (Q): H 8.122 8.122 8.259 -0.137 RESID 38 (K): N 119.782 119.782 118.914 0.868 RESID 38 (K): HA 4.370 4.370 4.576 -0.206 RESID 38 (K): CA 56.669 56.669 55.136 1.533 RESID 38 (K): CB 32.411 32.411 34.435 -2.024 RESID 38 (K): H 8.206 8.206 7.960 0.246 RESID 39 (I): N 119.330 119.330 122.058 -2.728 RESID 39 (I): HA 4.176 4.176 3.966 0.210 RESID 39 (I): CA 61.404 61.404 62.877 -1.473 RESID 39 (I): CB 37.855 37.855 38.052 -0.197 RESID 39 (I): H 7.990 7.990 8.362 -0.372 RESID 40 (R): N 123.312 123.312 127.659 -4.347 RESID 40 (R): HA 4.339 4.339 4.515 -0.176 RESID 40 (R): CA 56.598 56.598 55.007 1.591 RESID 40 (R): CB 30.398 30.398 30.541 -0.143 RESID 40 (R): H 8.300 8.300 8.605 -0.305 RESID 42 (Y): N 118.798 118.798 118.466 0.332 RESID 42 (Y): HA 4.514 4.514 4.268 0.246 RESID 42 (Y): C 175.692 175.692 177.901 -2.209 RESID 42 (Y): CA 58.744 58.744 61.580 -2.836 RESID 42 (Y): CB 38.315 38.315 37.332 0.983 RESID 42 (Y): H 8.100 8.100 8.377 -0.277 RESID 43 (T): N 113.614 113.614 115.138 -1.524 RESID 43 (T): HA 4.263 4.263 3.986 0.277 RESID 43 (T): CA 62.819 62.819 66.460 -3.641 RESID 43 (T): CB 68.991 68.991 68.518 0.473 RESID 43 (T): H 7.675 7.675 8.168 -0.493 RESID 44 (M): N 120.519 120.519 120.297 0.222 RESID 44 (M): HA 4.322 4.322 4.130 0.192 RESID 44 (M): CA 57.528 57.528 58.487 -0.959 RESID 44 (M): H 8.590 8.590 7.738 0.852 RESID 45 (R): N 118.298 118.298 116.007 2.291 RESID 45 (R): HA 4.017 4.017 4.004 0.013 RESID 45 (R): C 177.512 177.512 178.466 -0.954 RESID 45 (R): CA 58.942 58.942 58.622 0.320 RESID 45 (R): CB 29.177 29.177 29.648 -0.470 RESID 45 (R): H 8.347 8.347 7.603 0.744 RESID 46 (R): N 118.625 118.625 118.641 -0.016 RESID 46 (R): HA 4.230 4.230 4.280 -0.050 RESID 46 (R): C 177.837 177.837 178.823 -0.986 RESID 46 (R): CA 57.768 57.768 57.505 0.263 RESID 46 (R): CB 29.208 29.208 29.794 -0.586 RESID 46 (R): H 7.877 7.877 7.816 0.061 RESID 47 (L): N 119.569 119.569 122.207 -2.638 RESID 47 (L): HA 4.173 4.173 4.118 0.055 RESID 47 (L): C 178.362 178.362 179.296 -0.934 RESID 47 (L): CA 57.428 57.428 57.813 -0.385 RESID 47 (L): CB 41.223 41.223 41.071 0.152 RESID 47 (L): H 8.033 8.033 7.927 0.106 RESID 48 (L): N 118.853 118.853 119.077 -0.224 RESID 48 (L): HA 4.179 4.179 4.000 0.179 RESID 48 (L): CA 56.951 56.951 57.858 -0.907 RESID 48 (L): CB 41.106 41.106 40.488 0.618 RESID 48 (L): H 8.186 8.186 8.246 -0.060 RESID 49 (Q): N 118.112 118.112 115.950 2.162 RESID 49 (Q): HA 4.181 4.181 4.222 -0.041 RESID 49 (Q): C 177.561 177.561 178.598 -1.037 RESID 49 (Q): CA 57.708 57.708 57.411 0.297 RESID 49 (Q): CB 27.985 27.985 28.367 -0.382 RESID 49 (Q): H 8.098 8.098 7.680 0.418 RESID 50 (E): N 117.589 117.589 119.913 -2.324 RESID 50 (E): HA 4.364 4.364 4.262 0.102 RESID 50 (E): C 176.653 176.653 178.575 -1.922 RESID 50 (E): CA 56.946 56.946 58.421 -1.475 RESID 50 (E): CB 27.907 27.907 28.843 -0.936 RESID 50 (E): H 8.136 8.136 8.168 -0.032 RESID 51 (T): N 111.513 111.513 112.716 -1.203 RESID 51 (T): HA 4.131 4.131 3.941 0.190 RESID 51 (T): CA 64.151 64.151 66.165 -2.014 RESID 51 (T): CB 68.584 68.584 68.206 0.378 RESID 51 (T): H 7.910 7.910 7.795 0.115 RESID 52 (E): N 118.024 118.024 122.773 -4.749 RESID 52 (E): HA 4.255 4.255 4.211 0.044 RESID 52 (E): C 175.839 175.839 178.843 -3.004 RESID 52 (E): CA 56.734 56.734 58.613 -1.879 RESID 52 (E): CB 27.744 27.744 28.868 -1.124 RESID 52 (E): H 7.945 7.945 7.754 0.191 RESID 53 (L): N 118.383 118.383 120.489 -2.106 RESID 53 (L): HA 4.319 4.319 4.207 0.112 RESID 53 (L): C 176.581 176.581 178.102 -1.521 RESID 53 (L): CA 55.712 55.712 57.455 -1.743 RESID 53 (L): CB 42.123 42.123 42.115 0.008 RESID 53 (L): H 7.756 7.756 8.343 -0.587 RESID 54 (V): N 113.648 113.648 111.478 2.170 RESID 54 (V): HA 4.256 4.256 4.476 -0.220 RESID 54 (V): C 174.764 174.764 175.736 -0.972 RESID 54 (V): CA 61.398 61.398 60.747 0.651 RESID 54 (V): CB 32.318 32.318 31.940 0.378 RESID 54 (V): H 7.525 7.525 7.495 0.030 RESID 55 (E): N 121.184 121.184 122.049 -0.865 RESID 55 (E): HA 4.640 4.640 4.552 0.088 RESID 55 (E): C 173.325 173.325 175.626 -2.301 RESID 55 (E): CA 54.188 54.188 54.986 -0.798 RESID 55 (E): CB 27.955 27.955 30.205 -2.250 RESID 55 (E): H 7.997 7.997 7.479 0.518 RESID 56 (P): HA 4.537 4.537 4.530 0.007 RESID 56 (P): CA 63.053 63.053 62.868 0.185 RESID 56 (P): CB 31.273 31.273 32.300 -1.027 RESID 57 (L): N 119.781 119.781 120.624 -0.843 RESID 57 (L): HA 4.443 4.443 4.287 0.156 RESID 57 (L): C 176.398 176.398 178.365 -1.967 RESID 57 (L): CA 54.443 54.443 56.653 -2.210 RESID 57 (L): CB 42.117 42.117 41.660 0.457 RESID 57 (L): H 8.084 8.084 8.289 -0.205 N HA C CA CB H RESID 3 (Q): 0.538 -0.153 -0.934 0.003 -0.812 -0.283 RESID 4 (R): 4.080 0.481 -0.202 -1.263 ----- -0.393 RESID 5 (A): 3.013 -0.037 -0.150 0.326 -0.834 0.132 RESID 6 (S): -1.739 0.036 2.625 0.707 -0.787 0.243 RESID 7 (P): ----- 0.342 ----- ----- -0.464 ----- RESID 8 (L): -0.687 0.129 ----- -1.633 0.390 0.166 RESID 9 (T): 3.168 0.038 ----- -0.435 -0.539 -0.268 RESID 10 (S): 1.239 0.077 ----- -0.686 -0.395 0.484 RESID 11 (I): -1.540 0.036 -1.262 0.969 0.181 0.415 RESID 12 (I): -2.232 0.192 ----- -1.861 -0.392 -0.272 RESID 13 (S): -0.415 -0.052 ----- 0.437 0.818 0.265 RESID 14 (A): -2.385 -0.035 -1.748 -0.189 -0.339 0.445 RESID 15 (V): -3.645 -0.062 -1.480 1.106 0.075 -0.132 RESID 16 (V): -0.935 0.005 -1.515 -0.163 0.335 0.373 RESID 17 (G): -1.825 ----- ----- -0.074 ----- 0.683 RESID 18 (I): -2.355 0.048 -1.232 0.374 -0.812 0.786 RESID 19 (L): -1.877 0.123 -1.126 -0.562 -0.473 0.143 RESID 20 (L): -1.103 0.075 -1.484 -0.567 -0.323 0.077 RESID 21 (V): 0.086 -0.070 ----- 0.847 -0.175 0.489 RESID 22 (V): -1.840 -0.096 -0.948 0.486 -0.776 0.439 RESID 23 (V): 0.268 0.061 -0.862 0.647 -0.430 0.545 RESID 24 (L): -2.033 -0.026 ----- 0.133 -0.423 0.854 RESID 25 (G): 0.316 ----- ----- -0.173 ----- 1.103 RESID 26 (V): -0.146 0.062 ----- 0.009 -1.007 0.927 RESID 27 (V): -1.415 -0.198 ----- 1.897 -0.485 1.159 RESID 28 (F): -2.086 0.153 -0.896 -1.052 0.159 -0.283 RESID 29 (G): -0.521 ----- ----- -0.098 ----- 0.622 RESID 30 (I): -2.532 0.160 ----- -0.603 -0.572 0.756 RESID 31 (L): -0.492 0.189 ----- -0.122 -0.479 0.754 RESID 32 (I): -1.078 0.331 ----- -2.113 -0.430 0.804 RESID 33 (K): -0.201 0.249 ----- -1.356 -0.514 -0.197 RESID 34 (R): 1.149 0.186 ----- -1.119 ----- 0.389 RESID 35 (R): -0.591 0.119 ----- -1.359 -1.790 0.267 RESID 36 (Q): -0.855 0.169 -0.024 -0.535 0.265 -0.137 RESID 38 (K): 0.868 -0.206 ----- 1.533 -2.024 0.246 RESID 39 (I): -2.728 0.210 ----- -1.473 -0.197 -0.372 RESID 40 (R): -4.347 -0.176 ----- 1.591 -0.143 -0.305 RESID 42 (Y): 0.332 0.246 -2.209 -2.836 0.983 -0.277 RESID 43 (T): -1.524 0.277 ----- -3.641 0.473 -0.493 RESID 44 (M): 0.222 0.192 ----- -0.959 ----- 0.852 RESID 45 (R): 2.291 0.013 -0.954 0.320 -0.470 0.744 RESID 46 (R): -0.016 -0.050 -0.986 0.263 -0.586 0.061 RESID 47 (L): -2.638 0.055 -0.934 -0.385 0.152 0.106 RESID 48 (L): -0.224 0.179 ----- -0.907 0.618 -0.060 RESID 49 (Q): 2.162 -0.041 -1.037 0.297 -0.382 0.418 RESID 50 (E): -2.324 0.102 -1.922 -1.475 -0.936 -0.032 RESID 51 (T): -1.203 0.190 ----- -2.014 0.378 0.115 RESID 52 (E): -4.749 0.044 -3.004 -1.879 -1.124 0.191 RESID 53 (L): -2.106 0.112 -1.521 -1.743 0.008 -0.587 RESID 54 (V): 2.170 -0.220 -0.972 0.651 0.378 0.030 RESID 55 (E): -0.865 0.088 -2.301 -0.798 -2.250 0.518 RESID 56 (P): ----- 0.007 ----- 0.185 -1.027 ----- RESID 57 (L): -0.843 0.156 -1.967 -2.210 0.457 -0.205 DATA CS_STAT_INFO N RMS: 1.930 ppm Count: 52 Average Difference: 0.709 +/- 1.812 ppm DATA CS_STAT_INFO HA RMS: 0.168 ppm Count: 57 Average Difference: -0.086 +/- 0.146 ppm DATA CS_STAT_INFO C RMS: 1.473 ppm Count: 27 Average Difference: 1.055 +/- 1.048 ppm DATA CS_STAT_INFO CA RMS: 1.211 ppm Count: 53 Average Difference: 0.449 +/- 1.136 ppm DATA CS_STAT_INFO CB RMS: 0.820 ppm Count: 48 Average Difference: 0.398 +/- 0.725 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 52 Average Difference: -0.230 +/- 0.443 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): N 118.760 118.760 119.422 -0.662 RESID 2 (E): HA 4.372 4.372 4.490 -0.118 RESID 2 (E): C 175.583 175.583 175.066 0.517 RESID 2 (E): CA 55.730 55.730 55.884 -0.154 RESID 2 (E): CB 28.730 28.730 31.258 -2.528 RESID 2 (E): H 8.280 8.280 8.385 -0.105 RESID 3 (Q): N 120.729 120.729 119.904 0.825 RESID 3 (Q): HA 4.382 4.382 4.548 -0.166 RESID 3 (Q): C 175.292 175.292 175.331 -0.039 RESID 3 (Q): CA 55.568 55.568 55.336 0.232 RESID 3 (Q): CB 28.636 28.636 30.105 -1.468 RESID 3 (Q): H 8.305 8.305 8.480 -0.175 RESID 4 (R): N 121.585 121.585 117.577 4.008 RESID 4 (R): HA 4.408 4.408 3.984 0.424 RESID 4 (R): C 175.148 175.148 174.942 0.206 RESID 4 (R): CA 55.489 55.489 56.921 -1.432 RESID 4 (R): H 8.276 8.276 8.651 -0.375 RESID 5 (A): N 124.519 124.519 121.279 3.240 RESID 5 (A): HA 4.428 4.428 4.526 -0.098 RESID 5 (A): C 176.749 176.749 177.005 -0.256 RESID 5 (A): CA 51.690 51.690 51.522 0.168 RESID 5 (A): CB 19.014 19.014 19.838 -0.824 RESID 5 (A): H 8.308 8.308 8.162 0.146 RESID 6 (S): N 115.814 115.814 117.505 -1.691 RESID 6 (S): HA 4.871 4.871 4.871 -0.000 RESID 6 (S): C 176.747 176.747 174.206 2.541 RESID 6 (S): CA 55.980 55.980 56.218 -0.238 RESID 6 (S): CB 63.250 63.250 64.364 -1.114 RESID 6 (S): H 8.361 8.361 8.266 0.095 RESID 7 (P): HA 4.630 4.630 4.366 0.264 RESID 7 (P): CB 31.476 31.476 32.090 -0.614 RESID 8 (L): N 118.675 118.675 118.343 0.332 RESID 8 (L): HA 4.261 4.261 4.089 0.172 RESID 8 (L): CA 56.770 56.770 58.801 -2.031 RESID 8 (L): CB 41.330 41.330 40.953 0.377 RESID 8 (L): H 8.331 8.331 7.979 0.352 RESID 9 (T): N 112.157 112.157 110.215 1.942 RESID 9 (T): HA 4.007 4.007 3.958 0.049 RESID 9 (T): CA 65.261 65.261 65.918 -0.658 RESID 9 (T): CB 67.855 67.855 67.761 0.094 RESID 9 (T): H 7.991 7.991 8.242 -0.251 RESID 10 (S): N 118.435 118.435 117.413 1.022 RESID 10 (S): HA 4.401 4.401 4.314 0.087 RESID 10 (S): CA 60.997 60.997 61.538 -0.541 RESID 10 (S): CB 62.679 62.679 63.068 -0.389 RESID 10 (S): H 8.095 8.095 7.552 0.543 RESID 11 (I): N 121.232 121.232 122.791 -1.559 RESID 11 (I): HA 3.930 3.930 3.892 0.038 RESID 11 (I): C 176.437 176.437 177.625 -1.188 RESID 11 (I): CA 63.935 63.935 62.948 0.987 RESID 11 (I): CB 37.602 37.602 37.389 0.213 RESID 11 (I): H 8.071 8.071 7.716 0.355 RESID 12 (I): N 118.699 118.699 120.176 -1.477 RESID 12 (I): HA 3.723 3.723 3.525 0.198 RESID 12 (I): CA 64.523 64.523 66.394 -1.871 RESID 12 (I): CB 37.014 37.014 37.415 -0.401 RESID 12 (I): H 8.293 8.293 8.502 -0.209 RESID 13 (S): N 114.600 114.600 114.979 -0.379 RESID 13 (S): HA 4.119 4.119 4.123 -0.004 RESID 13 (S): CA 62.515 62.515 61.462 1.053 RESID 13 (S): CB 63.745 63.745 63.011 0.734 RESID 13 (S): H 8.032 8.032 7.805 0.227 RESID 14 (A): N 122.392 122.392 125.073 -2.681 RESID 14 (A): HA 4.136 4.136 4.174 -0.038 RESID 14 (A): C 177.857 177.857 179.546 -1.689 RESID 14 (A): CA 54.769 54.769 54.820 -0.051 RESID 14 (A): CB 17.885 17.885 18.265 -0.379 RESID 14 (A): H 7.789 7.789 7.421 0.368 RESID 15 (V): N 116.289 116.289 119.324 -3.035 RESID 15 (V): HA 3.608 3.608 3.526 0.082 RESID 15 (V): C 176.687 176.687 178.035 -1.348 RESID 15 (V): CA 66.538 66.538 67.299 -0.761 RESID 15 (V): CB 30.967 30.967 31.466 -0.499 RESID 15 (V): H 8.175 8.175 8.336 -0.161 RESID 16 (V): N 118.137 118.137 119.072 -0.935 RESID 16 (V): HA 3.592 3.592 3.527 0.065 RESID 16 (V): C 176.669 176.669 177.895 -1.226 RESID 16 (V): CA 66.690 66.690 66.898 -0.208 RESID 16 (V): CB 30.740 30.740 31.182 -0.442 RESID 16 (V): H 8.419 8.419 8.043 0.376 RESID 17 (G): N 106.079 106.079 107.590 -1.511 RESID 17 (G): CA 47.389 47.389 47.414 -0.025 RESID 17 (G): H 8.386 8.386 7.678 0.708 RESID 18 (I): N 119.968 119.968 122.303 -2.335 RESID 18 (I): HA 3.711 3.711 3.665 0.046 RESID 18 (I): C 176.690 176.690 177.928 -1.238 RESID 18 (I): CA 64.672 64.672 64.301 0.371 RESID 18 (I): CB 36.978 36.978 37.782 -0.804 RESID 18 (I): H 8.315 8.315 7.534 0.781 RESID 19 (L): N 119.007 119.007 120.911 -1.904 RESID 19 (L): HA 3.989 3.989 3.866 0.123 RESID 19 (L): C 177.788 177.788 178.936 -1.148 RESID 19 (L): CA 57.848 57.848 58.420 -0.572 RESID 19 (L): CB 41.093 41.093 41.553 -0.460 RESID 19 (L): H 8.266 8.266 8.116 0.150 RESID 20 (L): N 117.764 117.764 118.912 -1.148 RESID 20 (L): HA 4.023 4.023 3.953 0.070 RESID 20 (L): C 177.719 177.719 179.208 -1.489 RESID 20 (L): CA 57.833 57.833 58.426 -0.593 RESID 20 (L): CB 41.220 41.220 41.574 -0.354 RESID 20 (L): H 8.479 8.479 8.412 0.067 RESID 21 (V): N 118.067 118.067 118.029 0.038 RESID 21 (V): HA 3.589 3.589 3.664 -0.075 RESID 21 (V): CA 66.792 66.792 66.020 0.772 RESID 21 (V): CB 30.515 30.515 30.752 -0.237 RESID 21 (V): H 7.960 7.960 7.475 0.485 RESID 22 (V): N 118.895 118.895 120.809 -1.914 RESID 22 (V): HA 3.620 3.620 3.736 -0.116 RESID 22 (V): C 176.982 176.982 177.973 -0.991 RESID 22 (V): CA 66.692 66.692 66.093 0.599 RESID 22 (V): CB 30.606 30.606 31.352 -0.746 RESID 22 (V): H 8.252 8.252 7.914 0.338 RESID 23 (V): N 118.244 118.244 118.056 0.188 RESID 23 (V): HA 3.558 3.558 3.513 0.045 RESID 23 (V): C 177.074 177.074 177.958 -0.884 RESID 23 (V): CA 67.076 67.076 66.463 0.613 RESID 23 (V): CB 30.728 30.728 31.112 -0.384 RESID 23 (V): H 8.530 8.530 8.104 0.426 RESID 24 (L): N 118.335 118.335 120.504 -2.169 RESID 24 (L): HA 3.984 3.984 4.052 -0.068 RESID 24 (L): CA 57.647 57.647 57.486 0.161 RESID 24 (L): CB 40.764 40.764 41.238 -0.474 RESID 24 (L): H 8.562 8.562 7.736 0.826 RESID 25 (G): N 107.097 107.097 107.167 -0.070 RESID 25 (G): CA 47.256 47.256 47.561 -0.305 RESID 25 (G): H 8.782 8.782 7.828 0.954 RESID 26 (V): N 121.427 121.427 121.616 -0.189 RESID 26 (V): HA 3.757 3.757 3.824 -0.067 RESID 26 (V): CA 66.563 66.563 65.083 1.480 RESID 26 (V): CB 30.821 30.821 31.230 -0.409 RESID 26 (V): H 8.543 8.543 7.758 0.785 RESID 27 (V): N 119.134 119.134 120.579 -1.445 RESID 27 (V): HA 3.564 3.564 3.707 -0.143 RESID 27 (V): CA 67.046 67.046 66.577 0.469 RESID 27 (V): CB 30.728 30.728 31.303 -0.575 RESID 27 (V): H 8.532 8.532 7.290 1.242 RESID 28 (F): N 117.718 117.718 119.687 -1.969 RESID 28 (F): HA 4.364 4.364 4.208 0.156 RESID 28 (F): C 177.159 177.159 178.128 -0.969 RESID 28 (F): CA 60.848 60.848 62.047 -1.200 RESID 28 (F): CB 38.121 38.121 37.967 0.154 RESID 28 (F): H 8.963 8.963 9.372 -0.409 RESID 29 (G): N 106.830 106.830 107.351 -0.521 RESID 29 (G): CA 47.209 47.209 47.240 -0.031 RESID 29 (G): H 8.766 8.766 8.080 0.686 RESID 30 (I): N 120.740 120.740 123.399 -2.659 RESID 30 (I): HA 3.803 3.803 3.628 0.175 RESID 30 (I): CA 64.534 64.534 65.176 -0.642 RESID 30 (I): CB 37.407 37.407 37.994 -0.587 RESID 30 (I): H 8.444 8.444 7.848 0.596 RESID 31 (L): N 119.572 119.572 120.059 -0.487 RESID 31 (L): HA 4.039 4.039 3.853 0.186 RESID 31 (L): CA 57.962 57.962 58.161 -0.199 RESID 31 (L): CB 41.327 41.327 41.859 -0.532 RESID 31 (L): H 8.331 8.331 7.576 0.755 RESID 32 (I): N 117.771 117.771 118.945 -1.174 RESID 32 (I): HA 3.829 3.829 3.481 0.348 RESID 32 (I): CA 63.503 63.503 65.633 -2.130 RESID 32 (I): CB 37.038 37.038 37.455 -0.417 RESID 32 (I): H 8.536 8.536 7.752 0.784 RESID 33 (K): N 119.817 119.817 119.807 0.010 RESID 33 (K): HA 4.192 4.192 3.956 0.236 RESID 33 (K): CA 57.754 57.754 59.029 -1.275 RESID 33 (K): CB 31.761 31.761 32.300 -0.539 RESID 33 (K): H 8.051 8.051 8.429 -0.378 RESID 34 (R): N 117.067 117.067 115.655 1.412 RESID 34 (R): HA 4.367 4.367 4.193 0.174 RESID 34 (R): CA 56.855 56.855 57.953 -1.098 RESID 34 (R): H 8.265 8.265 7.840 0.425 RESID 35 (R): N 118.245 118.245 118.838 -0.593 RESID 35 (R): HA 4.468 4.468 4.334 0.134 RESID 35 (R): CA 55.811 55.811 57.302 -1.491 RESID 35 (R): CB 29.412 29.412 31.070 -1.658 RESID 35 (R): H 8.011 8.011 7.653 0.358 RESID 36 (Q): N 118.610 118.610 120.074 -1.464 RESID 36 (Q): HA 4.240 4.240 4.034 0.206 RESID 36 (Q): C 175.730 175.730 176.092 -0.362 RESID 36 (Q): CA 56.951 56.951 57.544 -0.593 RESID 36 (Q): CB 27.957 27.957 27.919 0.038 RESID 36 (Q): H 8.122 8.122 8.247 -0.125 RESID 38 (K): N 119.782 119.782 119.037 0.745 RESID 38 (K): HA 4.370 4.370 4.534 -0.164 RESID 38 (K): CA 56.669 56.669 55.910 0.759 RESID 38 (K): CB 32.411 32.411 32.817 -0.406 RESID 38 (K): H 8.206 8.206 8.207 -0.001 RESID 39 (I): N 119.330 119.330 126.051 -6.721 RESID 39 (I): HA 4.176 4.176 4.082 0.094 RESID 39 (I): CA 61.404 61.404 61.594 -0.190 RESID 39 (I): CB 37.855 37.855 37.698 0.157 RESID 39 (I): H 7.990 7.990 8.684 -0.694 RESID 40 (R): N 123.312 123.312 125.603 -2.291 RESID 40 (R): HA 4.339 4.339 4.397 -0.058 RESID 40 (R): CA 56.598 56.598 55.331 1.267 RESID 40 (R): CB 30.398 30.398 31.014 -0.615 RESID 40 (R): H 8.300 8.300 8.521 -0.221 RESID 42 (Y): N 118.798 118.798 117.200 1.598 RESID 42 (Y): HA 4.514 4.514 4.519 -0.005 RESID 42 (Y): C 175.692 175.692 177.171 -1.479 RESID 42 (Y): CA 58.744 58.744 58.920 -0.176 RESID 42 (Y): CB 38.315 38.315 38.892 -0.577 RESID 42 (Y): H 8.100 8.100 8.434 -0.334 RESID 43 (T): N 113.614 113.614 118.286 -4.672 RESID 43 (T): HA 4.263 4.263 4.027 0.236 RESID 43 (T): CA 62.819 62.819 67.383 -4.564 RESID 43 (T): CB 68.991 68.991 68.790 0.201 RESID 43 (T): H 7.675 7.675 8.544 -0.869 RESID 44 (M): N 120.519 120.519 118.429 2.090 RESID 44 (M): HA 4.322 4.322 4.561 -0.239 RESID 44 (M): CA 57.528 57.528 57.407 0.121 RESID 44 (M): H 8.590 8.590 8.026 0.564 RESID 45 (R): N 118.298 118.298 118.551 -0.253 RESID 45 (R): HA 4.017 4.017 4.021 -0.004 RESID 45 (R): C 177.512 177.512 178.318 -0.806 RESID 45 (R): CA 58.942 58.942 58.486 0.456 RESID 45 (R): CB 29.177 29.177 29.683 -0.506 RESID 45 (R): H 8.347 8.347 8.141 0.206 RESID 46 (R): N 118.625 118.625 118.311 0.314 RESID 46 (R): HA 4.230 4.230 4.417 -0.187 RESID 46 (R): C 177.837 177.837 178.637 -0.800 RESID 46 (R): CA 57.768 57.768 57.431 0.337 RESID 46 (R): CB 29.208 29.208 30.260 -1.052 RESID 46 (R): H 7.877 7.877 8.171 -0.294 RESID 47 (L): N 119.569 119.569 121.412 -1.843 RESID 47 (L): HA 4.173 4.173 4.134 0.039 RESID 47 (L): C 178.362 178.362 178.613 -0.251 RESID 47 (L): CA 57.428 57.428 57.109 0.319 RESID 47 (L): CB 41.223 41.223 41.642 -0.419 RESID 47 (L): H 8.033 8.033 7.812 0.221 RESID 48 (L): N 118.853 118.853 120.196 -1.343 RESID 48 (L): HA 4.179 4.179 3.956 0.223 RESID 48 (L): CA 56.951 56.951 57.670 -0.720 RESID 48 (L): CB 41.106 41.106 40.681 0.425 RESID 48 (L): H 8.186 8.186 7.857 0.329 RESID 49 (Q): N 118.112 118.112 116.043 2.069 RESID 49 (Q): HA 4.181 4.181 4.090 0.091 RESID 49 (Q): C 177.561 177.561 178.784 -1.223 RESID 49 (Q): CA 57.708 57.708 58.203 -0.495 RESID 49 (Q): CB 27.985 27.985 28.733 -0.748 RESID 49 (Q): H 8.098 8.098 7.652 0.446 RESID 50 (E): N 117.589 117.589 119.422 -1.833 RESID 50 (E): HA 4.364 4.364 4.222 0.142 RESID 50 (E): C 176.653 176.653 178.475 -1.822 RESID 50 (E): CA 56.946 56.946 58.520 -1.574 RESID 50 (E): CB 27.907 27.907 28.995 -1.088 RESID 50 (E): H 8.136 8.136 8.374 -0.238 RESID 51 (T): N 111.513 111.513 112.034 -0.521 RESID 51 (T): HA 4.131 4.131 4.067 0.064 RESID 51 (T): CA 64.151 64.151 65.479 -1.328 RESID 51 (T): CB 68.584 68.584 68.416 0.168 RESID 51 (T): H 7.910 7.910 7.528 0.382 RESID 52 (E): N 118.024 118.024 121.752 -3.728 RESID 52 (E): HA 4.255 4.255 4.299 -0.044 RESID 52 (E): C 175.839 175.839 177.999 -2.160 RESID 52 (E): CA 56.734 56.734 58.609 -1.875 RESID 52 (E): CB 27.744 27.744 29.052 -1.308 RESID 52 (E): H 7.945 7.945 7.783 0.162 RESID 53 (L): N 118.383 118.383 118.134 0.249 RESID 53 (L): HA 4.319 4.319 4.351 -0.032 RESID 53 (L): C 176.581 176.581 178.012 -1.431 RESID 53 (L): CA 55.712 55.712 56.234 -0.522 RESID 53 (L): CB 42.123 42.123 42.521 -0.398 RESID 53 (L): H 7.756 7.756 8.094 -0.338 RESID 54 (V): N 113.648 113.648 115.208 -1.560 RESID 54 (V): HA 4.256 4.256 4.354 -0.098 RESID 54 (V): C 174.764 174.764 174.925 -0.161 RESID 54 (V): CA 61.398 61.398 61.863 -0.465 RESID 54 (V): CB 32.318 32.318 31.904 0.414 RESID 54 (V): H 7.525 7.525 7.538 -0.013 RESID 55 (E): N 121.184 121.184 121.281 -0.097 RESID 55 (E): HA 4.640 4.640 4.718 -0.078 RESID 55 (E): C 173.325 173.325 173.919 -0.594 RESID 55 (E): CA 54.188 54.188 53.385 0.803 RESID 55 (E): CB 27.955 27.955 31.306 -3.351 RESID 55 (E): H 7.997 7.997 7.571 0.426 RESID 56 (P): HA 4.537 4.537 4.643 -0.106 RESID 56 (P): CA 63.053 63.053 62.858 0.195 RESID 56 (P): CB 31.273 31.273 32.563 -1.290 RESID 57 (L): N 119.781 119.781 119.538 0.243 RESID 57 (L): HA 4.443 4.443 4.523 -0.080 RESID 57 (L): C 176.398 176.398 177.902 -1.504 RESID 57 (L): CA 54.443 54.443 55.840 -1.397 RESID 57 (L): CB 42.117 42.117 42.425 -0.308 RESID 57 (L): H 8.084 8.084 8.375 -0.291 N HA C CA CB H RESID 3 (Q): 0.825 -0.166 -0.039 0.232 -1.468 -0.175 RESID 4 (R): 4.008 0.424 0.206 -1.432 ----- -0.375 RESID 5 (A): 3.240 -0.098 -0.256 0.168 -0.824 0.146 RESID 6 (S): -1.691 -0.000 2.541 -0.238 -1.114 0.095 RESID 7 (P): ----- 0.264 ----- ----- -0.614 ----- RESID 8 (L): 0.332 0.172 ----- -2.031 0.377 0.352 RESID 9 (T): 1.942 0.049 ----- -0.658 0.094 -0.251 RESID 10 (S): 1.022 0.087 ----- -0.541 -0.389 0.543 RESID 11 (I): -1.559 0.038 -1.188 0.987 0.213 0.355 RESID 12 (I): -1.477 0.198 ----- -1.871 -0.401 -0.209 RESID 13 (S): -0.379 -0.004 ----- 1.053 0.734 0.227 RESID 14 (A): -2.681 -0.038 -1.689 -0.051 -0.379 0.368 RESID 15 (V): -3.035 0.082 -1.348 -0.761 -0.499 -0.161 RESID 16 (V): -0.935 0.065 -1.226 -0.208 -0.442 0.376 RESID 17 (G): -1.511 ----- ----- -0.025 ----- 0.708 RESID 18 (I): -2.335 0.046 -1.238 0.371 -0.804 0.781 RESID 19 (L): -1.904 0.123 -1.148 -0.572 -0.460 0.150 RESID 20 (L): -1.148 0.070 -1.489 -0.593 -0.354 0.067 RESID 21 (V): 0.038 -0.075 ----- 0.772 -0.237 0.485 RESID 22 (V): -1.914 -0.116 -0.991 0.599 -0.746 0.338 RESID 23 (V): 0.188 0.045 -0.884 0.613 -0.384 0.426 RESID 24 (L): -2.169 -0.068 ----- 0.161 -0.474 0.826 RESID 25 (G): -0.070 ----- ----- -0.305 ----- 0.954 RESID 26 (V): -0.189 -0.067 ----- 1.480 -0.409 0.785 RESID 27 (V): -1.445 -0.143 ----- 0.469 -0.575 1.242 RESID 28 (F): -1.969 0.156 -0.969 -1.200 0.154 -0.409 RESID 29 (G): -0.521 ----- ----- -0.031 ----- 0.686 RESID 30 (I): -2.659 0.175 ----- -0.642 -0.587 0.596 RESID 31 (L): -0.487 0.186 ----- -0.199 -0.532 0.755 RESID 32 (I): -1.174 0.348 ----- -2.130 -0.417 0.784 RESID 33 (K): 0.010 0.236 ----- -1.275 -0.539 -0.378 RESID 34 (R): 1.412 0.174 ----- -1.098 ----- 0.425 RESID 35 (R): -0.593 0.134 ----- -1.491 -1.658 0.358 RESID 36 (Q): -1.464 0.206 -0.362 -0.593 0.038 -0.125 RESID 38 (K): 0.745 -0.164 ----- 0.759 -0.406 -0.001 RESID 39 (I): -6.721 0.094 ----- -0.190 0.157 -0.694 RESID 40 (R): -2.291 -0.058 ----- 1.267 -0.615 -0.221 RESID 42 (Y): 1.598 -0.005 -1.479 -0.176 -0.577 -0.334 RESID 43 (T): -4.672 0.236 ----- -4.564 0.201 -0.869 RESID 44 (M): 2.090 -0.239 ----- 0.121 ----- 0.564 RESID 45 (R): -0.253 -0.004 -0.806 0.456 -0.506 0.206 RESID 46 (R): 0.314 -0.187 -0.800 0.337 -1.052 -0.294 RESID 47 (L): -1.843 0.039 -0.251 0.319 -0.419 0.221 RESID 48 (L): -1.343 0.223 ----- -0.720 0.425 0.329 RESID 49 (Q): 2.069 0.091 -1.223 -0.495 -0.748 0.446 RESID 50 (E): -1.833 0.142 -1.822 -1.574 -1.088 -0.238 RESID 51 (T): -0.521 0.064 ----- -1.328 0.168 0.382 RESID 52 (E): -3.728 -0.044 -2.160 -1.875 -1.308 0.162 RESID 53 (L): 0.249 -0.032 -1.431 -0.522 -0.398 -0.338 RESID 54 (V): -1.560 -0.098 -0.161 -0.465 0.414 -0.013 RESID 55 (E): -0.097 -0.078 -0.594 0.803 -3.351 0.426 RESID 56 (P): ----- -0.106 ----- 0.195 -1.290 ----- RESID 57 (L): 0.243 -0.080 -1.504 -1.397 -0.308 -0.291 DATA CS_STAT_INFO N RMS: 1.998 ppm Count: 52 Average Difference: 0.741 +/- 1.873 ppm DATA CS_STAT_INFO HA RMS: 0.156 ppm Count: 57 Average Difference: -0.059 +/- 0.146 ppm DATA CS_STAT_INFO C RMS: 1.218 ppm Count: 27 Average Difference: 0.807 +/- 0.929 ppm DATA CS_STAT_INFO CA RMS: 1.107 ppm Count: 53 Average Difference: 0.382 +/- 1.049 ppm DATA CS_STAT_INFO CB RMS: 0.893 ppm Count: 48 Average Difference: 0.540 +/- 0.719 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 52 Average Difference: -0.194 +/- 0.446 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): N 118.760 118.760 119.332 -0.572 RESID 2 (E): HA 4.372 4.372 4.753 -0.381 RESID 2 (E): C 175.583 175.583 176.401 -0.818 RESID 2 (E): CA 55.730 55.730 56.071 -0.341 RESID 2 (E): CB 28.730 28.730 30.849 -2.119 RESID 2 (E): H 8.280 8.280 8.460 -0.180 RESID 3 (Q): N 120.729 120.729 119.405 1.324 RESID 3 (Q): HA 4.382 4.382 4.483 -0.101 RESID 3 (Q): C 175.292 175.292 175.876 -0.584 RESID 3 (Q): CA 55.568 55.568 56.304 -0.736 RESID 3 (Q): CB 28.636 28.636 29.613 -0.977 RESID 3 (Q): H 8.305 8.305 8.423 -0.118 RESID 4 (R): N 121.585 121.585 120.623 0.962 RESID 4 (R): HA 4.408 4.408 4.620 -0.212 RESID 4 (R): C 175.148 175.148 175.006 0.142 RESID 4 (R): CA 55.489 55.489 55.701 -0.212 RESID 4 (R): H 8.276 8.276 8.130 0.146 RESID 5 (A): N 124.519 124.519 127.177 -2.658 RESID 5 (A): HA 4.428 4.428 4.509 -0.081 RESID 5 (A): C 176.749 176.749 176.519 0.230 RESID 5 (A): CA 51.690 51.690 51.850 -0.160 RESID 5 (A): CB 19.014 19.014 19.863 -0.848 RESID 5 (A): H 8.308 8.308 8.558 -0.250 RESID 6 (S): N 115.814 115.814 117.470 -1.656 RESID 6 (S): HA 4.871 4.871 4.819 0.052 RESID 6 (S): C 176.747 176.747 174.409 2.338 RESID 6 (S): CA 55.980 55.980 55.441 0.539 RESID 6 (S): CB 63.250 63.250 64.222 -0.971 RESID 6 (S): H 8.361 8.361 8.169 0.192 RESID 7 (P): HA 4.630 4.630 4.315 0.315 RESID 7 (P): CB 31.476 31.476 32.016 -0.540 RESID 8 (L): N 118.675 118.675 119.204 -0.529 RESID 8 (L): HA 4.261 4.261 4.148 0.113 RESID 8 (L): CA 56.770 56.770 58.289 -1.519 RESID 8 (L): CB 41.330 41.330 41.047 0.283 RESID 8 (L): H 8.331 8.331 8.143 0.188 RESID 9 (T): N 112.157 112.157 109.332 2.825 RESID 9 (T): HA 4.007 4.007 3.944 0.063 RESID 9 (T): CA 65.261 65.261 65.501 -0.241 RESID 9 (T): CB 67.855 67.855 68.366 -0.511 RESID 9 (T): H 7.991 7.991 8.303 -0.312 RESID 10 (S): N 118.435 118.435 117.561 0.874 RESID 10 (S): HA 4.401 4.401 4.281 0.120 RESID 10 (S): CA 60.997 60.997 60.949 0.048 RESID 10 (S): CB 62.679 62.679 63.080 -0.401 RESID 10 (S): H 8.095 8.095 7.552 0.543 RESID 11 (I): N 121.232 121.232 122.791 -1.559 RESID 11 (I): HA 3.930 3.930 3.876 0.054 RESID 11 (I): C 176.437 176.437 177.467 -1.030 RESID 11 (I): CA 63.935 63.935 62.910 1.025 RESID 11 (I): CB 37.602 37.602 37.372 0.230 RESID 11 (I): H 8.071 8.071 7.645 0.426 RESID 12 (I): N 118.699 118.699 120.624 -1.925 RESID 12 (I): HA 3.723 3.723 3.523 0.200 RESID 12 (I): CA 64.523 64.523 66.356 -1.833 RESID 12 (I): CB 37.014 37.014 37.333 -0.319 RESID 12 (I): H 8.293 8.293 8.520 -0.227 RESID 13 (S): N 114.600 114.600 115.408 -0.808 RESID 13 (S): HA 4.119 4.119 4.141 -0.022 RESID 13 (S): CA 62.515 62.515 61.579 0.936 RESID 13 (S): CB 63.745 63.745 62.959 0.786 RESID 13 (S): H 8.032 8.032 7.745 0.287 RESID 14 (A): N 122.392 122.392 125.036 -2.644 RESID 14 (A): HA 4.136 4.136 4.170 -0.034 RESID 14 (A): C 177.857 177.857 179.461 -1.604 RESID 14 (A): CA 54.769 54.769 54.938 -0.169 RESID 14 (A): CB 17.885 17.885 18.251 -0.366 RESID 14 (A): H 7.789 7.789 7.365 0.424 RESID 15 (V): N 116.289 116.289 119.511 -3.222 RESID 15 (V): HA 3.608 3.608 3.647 -0.039 RESID 15 (V): C 176.687 176.687 178.212 -1.525 RESID 15 (V): CA 66.538 66.538 65.439 1.099 RESID 15 (V): CB 30.967 30.967 30.891 0.076 RESID 15 (V): H 8.175 8.175 8.357 -0.182 RESID 16 (V): N 118.137 118.137 119.533 -1.396 RESID 16 (V): HA 3.592 3.592 3.589 0.003 RESID 16 (V): C 176.669 176.669 178.061 -1.392 RESID 16 (V): CA 66.690 66.690 67.010 -0.320 RESID 16 (V): CB 30.740 30.740 30.705 0.035 RESID 16 (V): H 8.419 8.419 7.983 0.436 RESID 17 (G): N 106.079 106.079 107.593 -1.514 RESID 17 (G): CA 47.389 47.389 47.491 -0.102 RESID 17 (G): H 8.386 8.386 7.702 0.684 RESID 18 (I): N 119.968 119.968 122.275 -2.307 RESID 18 (I): HA 3.711 3.711 3.662 0.049 RESID 18 (I): C 176.690 176.690 177.938 -1.248 RESID 18 (I): CA 64.672 64.672 64.316 0.356 RESID 18 (I): CB 36.978 36.978 37.771 -0.793 RESID 18 (I): H 8.315 8.315 7.541 0.774 RESID 19 (L): N 119.007 119.007 120.895 -1.888 RESID 19 (L): HA 3.989 3.989 3.865 0.124 RESID 19 (L): C 177.788 177.788 178.930 -1.142 RESID 19 (L): CA 57.848 57.848 58.405 -0.557 RESID 19 (L): CB 41.093 41.093 41.562 -0.469 RESID 19 (L): H 8.266 8.266 8.147 0.119 RESID 20 (L): N 117.764 117.764 118.896 -1.132 RESID 20 (L): HA 4.023 4.023 3.935 0.088 RESID 20 (L): C 177.719 177.719 179.130 -1.411 RESID 20 (L): CA 57.833 57.833 58.532 -0.699 RESID 20 (L): CB 41.220 41.220 41.753 -0.533 RESID 20 (L): H 8.479 8.479 8.341 0.138 RESID 21 (V): N 118.067 118.067 118.165 -0.098 RESID 21 (V): HA 3.589 3.589 3.619 -0.030 RESID 21 (V): CA 66.792 66.792 66.449 0.343 RESID 21 (V): CB 30.515 30.515 31.389 -0.874 RESID 21 (V): H 7.960 7.960 7.456 0.504 RESID 22 (V): N 118.895 118.895 120.391 -1.496 RESID 22 (V): HA 3.620 3.620 3.713 -0.093 RESID 22 (V): C 176.982 176.982 177.813 -0.831 RESID 22 (V): CA 66.692 66.692 66.342 0.350 RESID 22 (V): CB 30.606 30.606 31.227 -0.621 RESID 22 (V): H 8.252 8.252 7.823 0.429 RESID 23 (V): N 118.244 118.244 118.049 0.195 RESID 23 (V): HA 3.558 3.558 3.530 0.028 RESID 23 (V): C 177.074 177.074 178.198 -1.124 RESID 23 (V): CA 67.076 67.076 66.549 0.526 RESID 23 (V): CB 30.728 30.728 30.968 -0.240 RESID 23 (V): H 8.530 8.530 8.140 0.390 RESID 24 (L): N 118.335 118.335 120.653 -2.318 RESID 24 (L): HA 3.984 3.984 4.041 -0.057 RESID 24 (L): CA 57.647 57.647 57.487 0.160 RESID 24 (L): CB 40.764 40.764 41.212 -0.448 RESID 24 (L): H 8.562 8.562 7.778 0.784 RESID 25 (G): N 107.097 107.097 106.863 0.234 RESID 25 (G): CA 47.256 47.256 47.370 -0.114 RESID 25 (G): H 8.782 8.782 7.725 1.057 RESID 26 (V): N 121.427 121.427 121.688 -0.261 RESID 26 (V): HA 3.757 3.757 3.702 0.055 RESID 26 (V): CA 66.563 66.563 66.727 -0.164 RESID 26 (V): CB 30.821 30.821 31.595 -0.774 RESID 26 (V): H 8.543 8.543 7.752 0.791 RESID 27 (V): N 119.134 119.134 120.815 -1.681 RESID 27 (V): HA 3.564 3.564 3.663 -0.099 RESID 27 (V): CA 67.046 67.046 66.335 0.711 RESID 27 (V): CB 30.728 30.728 31.647 -0.919 RESID 27 (V): H 8.532 8.532 7.341 1.191 RESID 28 (F): N 117.718 117.718 119.480 -1.762 RESID 28 (F): HA 4.364 4.364 4.205 0.159 RESID 28 (F): C 177.159 177.159 178.197 -1.038 RESID 28 (F): CA 60.848 60.848 61.753 -0.905 RESID 28 (F): CB 38.121 38.121 38.020 0.101 RESID 28 (F): H 8.963 8.963 9.219 -0.256 RESID 29 (G): N 106.830 106.830 107.664 -0.834 RESID 29 (G): CA 47.209 47.209 47.247 -0.038 RESID 29 (G): H 8.766 8.766 8.231 0.535 RESID 30 (I): N 120.740 120.740 123.184 -2.444 RESID 30 (I): HA 3.803 3.803 3.713 0.090 RESID 30 (I): CA 64.534 64.534 64.343 0.191 RESID 30 (I): CB 37.407 37.407 37.325 0.082 RESID 30 (I): H 8.444 8.444 7.933 0.511 RESID 31 (L): N 119.572 119.572 120.078 -0.506 RESID 31 (L): HA 4.039 4.039 3.868 0.171 RESID 31 (L): CA 57.962 57.962 58.154 -0.192 RESID 31 (L): CB 41.327 41.327 41.810 -0.483 RESID 31 (L): H 8.331 8.331 7.617 0.714 RESID 32 (I): N 117.771 117.771 118.741 -0.970 RESID 32 (I): HA 3.829 3.829 3.496 0.333 RESID 32 (I): CA 63.503 63.503 65.614 -2.111 RESID 32 (I): CB 37.038 37.038 37.472 -0.435 RESID 32 (I): H 8.536 8.536 7.641 0.895 RESID 33 (K): N 119.817 119.817 119.849 -0.032 RESID 33 (K): HA 4.192 4.192 3.972 0.220 RESID 33 (K): CA 57.754 57.754 58.983 -1.229 RESID 33 (K): CB 31.761 31.761 32.305 -0.544 RESID 33 (K): H 8.051 8.051 8.332 -0.281 RESID 34 (R): N 117.067 117.067 115.585 1.482 RESID 34 (R): HA 4.367 4.367 4.209 0.158 RESID 34 (R): CA 56.855 56.855 57.810 -0.956 RESID 34 (R): H 8.265 8.265 7.906 0.359 RESID 35 (R): N 118.245 118.245 118.836 -0.591 RESID 35 (R): HA 4.468 4.468 4.380 0.088 RESID 35 (R): CA 55.811 55.811 56.948 -1.137 RESID 35 (R): CB 29.412 29.412 31.344 -1.932 RESID 35 (R): H 8.011 8.011 7.699 0.312 RESID 36 (Q): N 118.610 118.610 119.919 -1.309 RESID 36 (Q): HA 4.240 4.240 4.076 0.164 RESID 36 (Q): C 175.730 175.730 175.739 -0.009 RESID 36 (Q): CA 56.951 56.951 57.413 -0.462 RESID 36 (Q): CB 27.957 27.957 27.834 0.123 RESID 36 (Q): H 8.122 8.122 8.168 -0.046 RESID 38 (K): N 119.782 119.782 119.867 -0.085 RESID 38 (K): HA 4.370 4.370 4.581 -0.211 RESID 38 (K): CA 56.669 56.669 54.912 1.757 RESID 38 (K): CB 32.411 32.411 33.621 -1.210 RESID 38 (K): H 8.206 8.206 8.090 0.116 RESID 39 (I): N 119.330 119.330 123.264 -3.934 RESID 39 (I): HA 4.176 4.176 3.947 0.229 RESID 39 (I): CA 61.404 61.404 62.583 -1.179 RESID 39 (I): CB 37.855 37.855 37.267 0.588 RESID 39 (I): H 7.990 7.990 8.557 -0.567 RESID 40 (R): N 123.312 123.312 127.489 -4.177 RESID 40 (R): HA 4.339 4.339 4.538 -0.199 RESID 40 (R): CA 56.598 56.598 55.648 0.951 RESID 40 (R): CB 30.398 30.398 30.076 0.322 RESID 40 (R): H 8.300 8.300 8.312 -0.012 RESID 42 (Y): N 118.798 118.798 115.194 3.604 RESID 42 (Y): HA 4.514 4.514 4.610 -0.096 RESID 42 (Y): C 175.692 175.692 177.558 -1.866 RESID 42 (Y): CA 58.744 58.744 59.942 -1.198 RESID 42 (Y): CB 38.315 38.315 39.868 -1.553 RESID 42 (Y): H 8.100 8.100 8.042 0.058 RESID 43 (T): N 113.614 113.614 117.622 -4.008 RESID 43 (T): HA 4.263 4.263 3.925 0.338 RESID 43 (T): CA 62.819 62.819 67.209 -4.390 RESID 43 (T): CB 68.991 68.991 68.734 0.257 RESID 43 (T): H 7.675 7.675 8.059 -0.384 RESID 44 (M): N 120.519 120.519 118.342 2.177 RESID 44 (M): HA 4.322 4.322 4.122 0.200 RESID 44 (M): CA 57.528 57.528 59.337 -1.809 RESID 44 (M): H 8.590 8.590 7.451 1.139 RESID 45 (R): N 118.298 118.298 117.134 1.164 RESID 45 (R): HA 4.017 4.017 3.974 0.043 RESID 45 (R): C 177.512 177.512 178.567 -1.055 RESID 45 (R): CA 58.942 58.942 58.764 0.178 RESID 45 (R): CB 29.177 29.177 29.330 -0.153 RESID 45 (R): H 8.347 8.347 8.251 0.096 RESID 46 (R): N 118.625 118.625 118.457 0.168 RESID 46 (R): HA 4.230 4.230 4.253 -0.023 RESID 46 (R): C 177.837 177.837 178.784 -0.947 RESID 46 (R): CA 57.768 57.768 57.739 0.030 RESID 46 (R): CB 29.208 29.208 29.713 -0.505 RESID 46 (R): H 7.877 7.877 7.613 0.264 RESID 47 (L): N 119.569 119.569 121.048 -1.479 RESID 47 (L): HA 4.173 4.173 4.219 -0.046 RESID 47 (L): C 178.362 178.362 178.288 0.074 RESID 47 (L): CA 57.428 57.428 56.922 0.506 RESID 47 (L): CB 41.223 41.223 41.459 -0.236 RESID 47 (L): H 8.033 8.033 7.858 0.175 RESID 48 (L): N 118.853 118.853 118.089 0.764 RESID 48 (L): HA 4.179 4.179 4.035 0.144 RESID 48 (L): CA 56.951 56.951 57.511 -0.560 RESID 48 (L): CB 41.106 41.106 40.821 0.285 RESID 48 (L): H 8.186 8.186 7.605 0.581 RESID 49 (Q): N 118.112 118.112 114.451 3.661 RESID 49 (Q): HA 4.181 4.181 4.240 -0.059 RESID 49 (Q): C 177.561 177.561 178.010 -0.449 RESID 49 (Q): CA 57.708 57.708 57.533 0.175 RESID 49 (Q): CB 27.985 27.985 29.010 -1.025 RESID 49 (Q): H 8.098 8.098 7.503 0.595 RESID 50 (E): N 117.589 117.589 119.897 -2.308 RESID 50 (E): HA 4.364 4.364 4.244 0.120 RESID 50 (E): C 176.653 176.653 178.636 -1.983 RESID 50 (E): CA 56.946 56.946 58.444 -1.498 RESID 50 (E): CB 27.907 27.907 29.030 -1.123 RESID 50 (E): H 8.136 8.136 7.852 0.284 RESID 51 (T): N 111.513 111.513 113.519 -2.006 RESID 51 (T): HA 4.131 4.131 4.012 0.119 RESID 51 (T): CA 64.151 64.151 65.986 -1.835 RESID 51 (T): CB 68.584 68.584 67.998 0.586 RESID 51 (T): H 7.910 7.910 7.785 0.125 RESID 52 (E): N 118.024 118.024 121.998 -3.974 RESID 52 (E): HA 4.255 4.255 4.102 0.153 RESID 52 (E): C 175.839 175.839 178.933 -3.094 RESID 52 (E): CA 56.734 56.734 58.869 -2.135 RESID 52 (E): CB 27.744 27.744 28.901 -1.157 RESID 52 (E): H 7.945 7.945 7.770 0.175 RESID 53 (L): N 118.383 118.383 119.750 -1.367 RESID 53 (L): HA 4.319 4.319 4.191 0.128 RESID 53 (L): C 176.581 176.581 178.271 -1.690 RESID 53 (L): CA 55.712 55.712 57.601 -1.889 RESID 53 (L): CB 42.123 42.123 41.984 0.139 RESID 53 (L): H 7.756 7.756 8.232 -0.476 RESID 54 (V): N 113.648 113.648 112.270 1.378 RESID 54 (V): HA 4.256 4.256 4.397 -0.141 RESID 54 (V): C 174.764 174.764 175.605 -0.841 RESID 54 (V): CA 61.398 61.398 61.096 0.302 RESID 54 (V): CB 32.318 32.318 32.057 0.261 RESID 54 (V): H 7.525 7.525 7.615 -0.090 RESID 55 (E): N 121.184 121.184 123.349 -2.165 RESID 55 (E): HA 4.640 4.640 4.537 0.103 RESID 55 (E): C 173.325 173.325 174.910 -1.585 RESID 55 (E): CA 54.188 54.188 54.215 -0.027 RESID 55 (E): CB 27.955 27.955 30.365 -2.410 RESID 55 (E): H 7.997 7.997 7.611 0.386 RESID 56 (P): HA 4.537 4.537 4.513 0.024 RESID 56 (P): CA 63.053 63.053 63.287 -0.234 RESID 56 (P): CB 31.273 31.273 32.254 -0.981 RESID 57 (L): N 119.781 119.781 118.952 0.829 RESID 57 (L): HA 4.443 4.443 4.624 -0.181 RESID 57 (L): C 176.398 176.398 177.405 -1.007 RESID 57 (L): CA 54.443 54.443 54.399 0.044 RESID 57 (L): CB 42.117 42.117 43.277 -1.160 RESID 57 (L): H 8.084 8.084 8.234 -0.150 N HA C CA CB H RESID 3 (Q): 1.324 -0.101 -0.584 -0.736 -0.977 -0.118 RESID 4 (R): 0.962 -0.212 0.142 -0.212 ----- 0.146 RESID 5 (A): -2.658 -0.081 0.230 -0.160 -0.848 -0.250 RESID 6 (S): -1.656 0.052 2.338 0.539 -0.971 0.192 RESID 7 (P): ----- 0.315 ----- ----- -0.540 ----- RESID 8 (L): -0.529 0.113 ----- -1.519 0.283 0.188 RESID 9 (T): 2.825 0.063 ----- -0.241 -0.511 -0.312 RESID 10 (S): 0.874 0.120 ----- 0.048 -0.401 0.543 RESID 11 (I): -1.559 0.054 -1.030 1.025 0.230 0.426 RESID 12 (I): -1.925 0.200 ----- -1.833 -0.319 -0.227 RESID 13 (S): -0.808 -0.022 ----- 0.936 0.786 0.287 RESID 14 (A): -2.644 -0.034 -1.604 -0.169 -0.366 0.424 RESID 15 (V): -3.222 -0.039 -1.525 1.099 0.076 -0.182 RESID 16 (V): -1.396 0.003 -1.392 -0.320 0.035 0.436 RESID 17 (G): -1.514 ----- ----- -0.102 ----- 0.684 RESID 18 (I): -2.307 0.049 -1.248 0.356 -0.793 0.774 RESID 19 (L): -1.888 0.124 -1.142 -0.557 -0.469 0.119 RESID 20 (L): -1.132 0.088 -1.411 -0.699 -0.533 0.138 RESID 21 (V): -0.098 -0.030 ----- 0.343 -0.874 0.504 RESID 22 (V): -1.496 -0.093 -0.831 0.350 -0.621 0.429 RESID 23 (V): 0.195 0.028 -1.124 0.526 -0.240 0.390 RESID 24 (L): -2.318 -0.057 ----- 0.160 -0.448 0.784 RESID 25 (G): 0.234 ----- ----- -0.114 ----- 1.057 RESID 26 (V): -0.261 0.055 ----- -0.164 -0.774 0.791 RESID 27 (V): -1.681 -0.099 ----- 0.711 -0.919 1.191 RESID 28 (F): -1.762 0.159 -1.038 -0.905 0.101 -0.256 RESID 29 (G): -0.834 ----- ----- -0.038 ----- 0.535 RESID 30 (I): -2.444 0.090 ----- 0.191 0.082 0.511 RESID 31 (L): -0.506 0.171 ----- -0.192 -0.483 0.714 RESID 32 (I): -0.970 0.333 ----- -2.111 -0.435 0.895 RESID 33 (K): -0.032 0.220 ----- -1.229 -0.544 -0.281 RESID 34 (R): 1.482 0.158 ----- -0.956 ----- 0.359 RESID 35 (R): -0.591 0.088 ----- -1.137 -1.932 0.312 RESID 36 (Q): -1.309 0.164 -0.009 -0.462 0.123 -0.046 RESID 38 (K): -0.085 -0.211 ----- 1.757 -1.210 0.116 RESID 39 (I): -3.934 0.229 ----- -1.179 0.588 -0.567 RESID 40 (R): -4.177 -0.199 ----- 0.951 0.322 -0.012 RESID 42 (Y): 3.604 -0.096 -1.866 -1.198 -1.553 0.058 RESID 43 (T): -4.008 0.338 ----- -4.390 0.257 -0.384 RESID 44 (M): 2.177 0.200 ----- -1.809 ----- 1.139 RESID 45 (R): 1.164 0.043 -1.055 0.178 -0.153 0.096 RESID 46 (R): 0.168 -0.023 -0.947 0.030 -0.505 0.264 RESID 47 (L): -1.479 -0.046 0.074 0.506 -0.236 0.175 RESID 48 (L): 0.764 0.144 ----- -0.560 0.285 0.581 RESID 49 (Q): 3.661 -0.059 -0.449 0.175 -1.025 0.595 RESID 50 (E): -2.308 0.120 -1.983 -1.498 -1.123 0.284 RESID 51 (T): -2.006 0.119 ----- -1.835 0.586 0.125 RESID 52 (E): -3.974 0.153 -3.094 -2.135 -1.157 0.175 RESID 53 (L): -1.367 0.128 -1.690 -1.889 0.139 -0.476 RESID 54 (V): 1.378 -0.141 -0.841 0.302 0.261 -0.090 RESID 55 (E): -2.165 0.103 -1.585 -0.027 -2.410 0.386 RESID 56 (P): ----- 0.024 ----- -0.234 -0.981 ----- RESID 57 (L): 0.829 -0.181 -1.007 0.044 -1.160 -0.150 DATA CS_STAT_INFO N RMS: 1.985 ppm Count: 52 Average Difference: 0.807 +/- 1.831 ppm DATA CS_STAT_INFO HA RMS: 0.160 ppm Count: 57 Average Difference: -0.059 +/- 0.150 ppm DATA CS_STAT_INFO C RMS: 1.342 ppm Count: 27 Average Difference: 0.944 +/- 0.972 ppm DATA CS_STAT_INFO CA RMS: 1.109 ppm Count: 53 Average Difference: 0.391 +/- 1.048 ppm DATA CS_STAT_INFO CB RMS: 0.845 ppm Count: 48 Average Difference: 0.489 +/- 0.697 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 52 Average Difference: -0.256 +/- 0.414 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): N 118.760 118.760 119.789 -1.029 RESID 2 (E): HA 4.372 4.372 4.871 -0.499 RESID 2 (E): C 175.583 175.583 175.128 0.455 RESID 2 (E): CA 55.730 55.730 55.907 -0.177 RESID 2 (E): CB 28.730 28.730 31.311 -2.581 RESID 2 (E): H 8.280 8.280 8.757 -0.477 RESID 3 (Q): N 120.729 120.729 120.809 -0.080 RESID 3 (Q): HA 4.382 4.382 4.683 -0.301 RESID 3 (Q): C 175.292 175.292 174.934 0.358 RESID 3 (Q): CA 55.568 55.568 55.216 0.352 RESID 3 (Q): CB 28.636 28.636 29.541 -0.905 RESID 3 (Q): H 8.305 8.305 8.489 -0.184 RESID 4 (R): N 121.585 121.585 117.461 4.124 RESID 4 (R): HA 4.408 4.408 4.072 0.336 RESID 4 (R): C 175.148 175.148 174.847 0.301 RESID 4 (R): CA 55.489 55.489 56.272 -0.783 RESID 4 (R): H 8.276 8.276 8.562 -0.286 RESID 5 (A): N 124.519 124.519 122.054 2.465 RESID 5 (A): HA 4.428 4.428 4.446 -0.018 RESID 5 (A): C 176.749 176.749 176.629 0.120 RESID 5 (A): CA 51.690 51.690 51.582 0.108 RESID 5 (A): CB 19.014 19.014 19.894 -0.880 RESID 5 (A): H 8.308 8.308 7.803 0.505 RESID 6 (S): N 115.814 115.814 116.751 -0.937 RESID 6 (S): HA 4.871 4.871 4.818 0.053 RESID 6 (S): C 176.747 176.747 174.700 2.047 RESID 6 (S): CA 55.980 55.980 54.778 1.202 RESID 6 (S): CB 63.250 63.250 64.255 -1.005 RESID 6 (S): H 8.361 8.361 8.021 0.340 RESID 7 (P): HA 4.630 4.630 4.346 0.284 RESID 7 (P): CB 31.476 31.476 32.144 -0.668 RESID 8 (L): N 118.675 118.675 119.681 -1.006 RESID 8 (L): HA 4.261 4.261 3.996 0.265 RESID 8 (L): CA 56.770 56.770 58.345 -1.575 RESID 8 (L): CB 41.330 41.330 41.741 -0.411 RESID 8 (L): H 8.331 8.331 7.939 0.392 RESID 9 (T): N 112.157 112.157 110.772 1.385 RESID 9 (T): HA 4.007 4.007 3.882 0.125 RESID 9 (T): CA 65.261 65.261 66.200 -0.938 RESID 9 (T): CB 67.855 67.855 68.342 -0.487 RESID 9 (T): H 7.991 7.991 7.929 0.062 RESID 10 (S): N 118.435 118.435 117.257 1.178 RESID 10 (S): HA 4.401 4.401 4.328 0.073 RESID 10 (S): CA 60.997 60.997 61.670 -0.673 RESID 10 (S): CB 62.679 62.679 63.316 -0.637 RESID 10 (S): H 8.095 8.095 7.587 0.508 RESID 11 (I): N 121.232 121.232 122.485 -1.253 RESID 11 (I): HA 3.930 3.930 3.925 0.005 RESID 11 (I): C 176.437 176.437 177.636 -1.199 RESID 11 (I): CA 63.935 63.935 61.900 2.035 RESID 11 (I): CB 37.602 37.602 37.116 0.486 RESID 11 (I): H 8.071 8.071 7.662 0.409 RESID 12 (I): N 118.699 118.699 120.436 -1.737 RESID 12 (I): HA 3.723 3.723 3.562 0.161 RESID 12 (I): CA 64.523 64.523 66.297 -1.774 RESID 12 (I): CB 37.014 37.014 37.433 -0.419 RESID 12 (I): H 8.293 8.293 8.583 -0.290 RESID 13 (S): N 114.600 114.600 115.194 -0.594 RESID 13 (S): HA 4.119 4.119 4.188 -0.069 RESID 13 (S): CA 62.515 62.515 61.482 1.033 RESID 13 (S): CB 63.745 63.745 62.927 0.818 RESID 13 (S): H 8.032 8.032 7.848 0.184 RESID 14 (A): N 122.392 122.392 124.875 -2.483 RESID 14 (A): HA 4.136 4.136 4.185 -0.049 RESID 14 (A): C 177.857 177.857 179.362 -1.505 RESID 14 (A): CA 54.769 54.769 54.544 0.225 RESID 14 (A): CB 17.885 17.885 18.389 -0.504 RESID 14 (A): H 7.789 7.789 7.383 0.406 RESID 15 (V): N 116.289 116.289 119.984 -3.695 RESID 15 (V): HA 3.608 3.608 3.546 0.062 RESID 15 (V): C 176.687 176.687 177.936 -1.249 RESID 15 (V): CA 66.538 66.538 67.280 -0.742 RESID 15 (V): CB 30.967 30.967 31.788 -0.821 RESID 15 (V): H 8.175 8.175 8.258 -0.083 RESID 16 (V): N 118.137 118.137 118.858 -0.721 RESID 16 (V): HA 3.592 3.592 3.573 0.019 RESID 16 (V): C 176.669 176.669 178.105 -1.436 RESID 16 (V): CA 66.690 66.690 66.486 0.204 RESID 16 (V): CB 30.740 30.740 30.540 0.200 RESID 16 (V): H 8.419 8.419 7.766 0.653 RESID 17 (G): N 106.079 106.079 107.685 -1.606 RESID 17 (G): CA 47.389 47.389 47.361 0.028 RESID 17 (G): H 8.386 8.386 7.663 0.723 RESID 18 (I): N 119.968 119.968 122.619 -2.651 RESID 18 (I): HA 3.711 3.711 3.625 0.086 RESID 18 (I): C 176.690 176.690 177.925 -1.235 RESID 18 (I): CA 64.672 64.672 64.464 0.208 RESID 18 (I): CB 36.978 36.978 37.740 -0.762 RESID 18 (I): H 8.315 8.315 7.526 0.789 RESID 19 (L): N 119.007 119.007 120.746 -1.739 RESID 19 (L): HA 3.989 3.989 3.866 0.123 RESID 19 (L): C 177.788 177.788 178.907 -1.119 RESID 19 (L): CA 57.848 57.848 58.373 -0.525 RESID 19 (L): CB 41.093 41.093 41.487 -0.394 RESID 19 (L): H 8.266 8.266 8.024 0.242 RESID 20 (L): N 117.764 117.764 118.759 -0.995 RESID 20 (L): HA 4.023 4.023 3.902 0.121 RESID 20 (L): C 177.719 177.719 179.277 -1.558 RESID 20 (L): CA 57.833 57.833 58.429 -0.596 RESID 20 (L): CB 41.220 41.220 41.586 -0.366 RESID 20 (L): H 8.479 8.479 8.287 0.192 RESID 21 (V): N 118.067 118.067 118.511 -0.444 RESID 21 (V): HA 3.589 3.589 3.583 0.006 RESID 21 (V): CA 66.792 66.792 66.599 0.193 RESID 21 (V): CB 30.515 30.515 31.479 -0.964 RESID 21 (V): H 7.960 7.960 7.330 0.630 RESID 22 (V): N 118.895 118.895 119.938 -1.043 RESID 22 (V): HA 3.620 3.620 3.627 -0.007 RESID 22 (V): C 176.982 176.982 178.011 -1.029 RESID 22 (V): CA 66.692 66.692 66.605 0.087 RESID 22 (V): CB 30.606 30.606 31.192 -0.586 RESID 22 (V): H 8.252 8.252 7.868 0.384 RESID 23 (V): N 118.244 118.244 117.641 0.603 RESID 23 (V): HA 3.558 3.558 3.546 0.012 RESID 23 (V): C 177.074 177.074 177.764 -0.690 RESID 23 (V): CA 67.076 67.076 66.588 0.488 RESID 23 (V): CB 30.728 30.728 31.167 -0.439 RESID 23 (V): H 8.530 8.530 8.219 0.311 RESID 24 (L): N 118.335 118.335 120.672 -2.337 RESID 24 (L): HA 3.984 3.984 3.914 0.070 RESID 24 (L): CA 57.647 57.647 57.694 -0.048 RESID 24 (L): CB 40.764 40.764 41.103 -0.339 RESID 24 (L): H 8.562 8.562 7.540 1.022 RESID 25 (G): N 107.097 107.097 106.480 0.617 RESID 25 (G): CA 47.256 47.256 47.467 -0.211 RESID 25 (G): H 8.782 8.782 7.805 0.977 RESID 26 (V): N 121.427 121.427 122.496 -1.069 RESID 26 (V): HA 3.757 3.757 3.802 -0.045 RESID 26 (V): CA 66.563 66.563 65.725 0.838 RESID 26 (V): CB 30.821 30.821 31.373 -0.552 RESID 26 (V): H 8.543 8.543 7.559 0.984 RESID 27 (V): N 119.134 119.134 120.877 -1.743 RESID 27 (V): HA 3.564 3.564 3.628 -0.064 RESID 27 (V): CA 67.046 67.046 66.735 0.311 RESID 27 (V): CB 30.728 30.728 31.577 -0.849 RESID 27 (V): H 8.532 8.532 7.910 0.622 RESID 28 (F): N 117.718 117.718 119.652 -1.934 RESID 28 (F): HA 4.364 4.364 4.273 0.091 RESID 28 (F): C 177.159 177.159 178.049 -0.890 RESID 28 (F): CA 60.848 60.848 61.354 -0.506 RESID 28 (F): CB 38.121 38.121 38.162 -0.041 RESID 28 (F): H 8.963 8.963 9.016 -0.053 RESID 29 (G): N 106.830 106.830 107.840 -1.010 RESID 29 (G): CA 47.209 47.209 47.156 0.053 RESID 29 (G): H 8.766 8.766 8.026 0.740 RESID 30 (I): N 120.740 120.740 123.060 -2.320 RESID 30 (I): HA 3.803 3.803 3.674 0.129 RESID 30 (I): CA 64.534 64.534 64.461 0.073 RESID 30 (I): CB 37.407 37.407 37.176 0.231 RESID 30 (I): H 8.444 8.444 8.338 0.106 RESID 31 (L): N 119.572 119.572 119.778 -0.206 RESID 31 (L): HA 4.039 4.039 3.828 0.211 RESID 31 (L): CA 57.962 57.962 58.248 -0.286 RESID 31 (L): CB 41.327 41.327 41.757 -0.430 RESID 31 (L): H 8.331 8.331 7.525 0.806 RESID 32 (I): N 117.771 117.771 117.434 0.337 RESID 32 (I): HA 3.829 3.829 3.489 0.340 RESID 32 (I): CA 63.503 63.503 65.024 -1.521 RESID 32 (I): CB 37.038 37.038 37.386 -0.348 RESID 32 (I): H 8.536 8.536 7.707 0.829 RESID 33 (K): N 119.817 119.817 118.554 1.263 RESID 33 (K): HA 4.192 4.192 4.042 0.150 RESID 33 (K): CA 57.754 57.754 58.568 -0.814 RESID 33 (K): CB 31.761 31.761 32.334 -0.573 RESID 33 (K): H 8.051 8.051 8.350 -0.299 RESID 34 (R): N 117.067 117.067 115.818 1.249 RESID 34 (R): HA 4.367 4.367 4.250 0.117 RESID 34 (R): CA 56.855 56.855 57.718 -0.863 RESID 34 (R): H 8.265 8.265 7.883 0.382 RESID 35 (R): N 118.245 118.245 117.625 0.620 RESID 35 (R): HA 4.468 4.468 4.426 0.042 RESID 35 (R): CA 55.811 55.811 56.457 -0.646 RESID 35 (R): CB 29.412 29.412 30.878 -1.466 RESID 35 (R): H 8.011 8.011 7.739 0.272 RESID 36 (Q): N 118.610 118.610 120.174 -1.564 RESID 36 (Q): HA 4.240 4.240 4.178 0.062 RESID 36 (Q): C 175.730 175.730 175.716 0.014 RESID 36 (Q): CA 56.951 56.951 56.137 0.814 RESID 36 (Q): CB 27.957 27.957 28.284 -0.327 RESID 36 (Q): H 8.122 8.122 7.697 0.425 RESID 38 (K): N 119.782 119.782 119.837 -0.055 RESID 38 (K): HA 4.370 4.370 4.197 0.173 RESID 38 (K): CA 56.669 56.669 58.721 -2.052 RESID 38 (K): CB 32.411 32.411 32.055 0.356 RESID 38 (K): H 8.206 8.206 8.830 -0.624 RESID 39 (I): N 119.330 119.330 119.338 -0.008 RESID 39 (I): HA 4.176 4.176 3.913 0.263 RESID 39 (I): CA 61.404 61.404 63.629 -2.225 RESID 39 (I): CB 37.855 37.855 37.557 0.298 RESID 39 (I): H 7.990 7.990 8.023 -0.033 RESID 40 (R): N 123.312 123.312 117.429 5.883 RESID 40 (R): HA 4.339 4.339 4.479 -0.140 RESID 40 (R): CA 56.598 56.598 55.548 1.050 RESID 40 (R): CB 30.398 30.398 29.722 0.676 RESID 40 (R): H 8.300 8.300 7.536 0.764 RESID 42 (Y): N 118.798 118.798 115.399 3.399 RESID 42 (Y): HA 4.514 4.514 4.684 -0.170 RESID 42 (Y): C 175.692 175.692 176.314 -0.622 RESID 42 (Y): CA 58.744 58.744 57.944 0.799 RESID 42 (Y): CB 38.315 38.315 37.986 0.329 RESID 42 (Y): H 8.100 8.100 8.330 -0.230 RESID 43 (T): N 113.614 113.614 117.469 -3.855 RESID 43 (T): HA 4.263 4.263 4.225 0.038 RESID 43 (T): CA 62.819 62.819 65.504 -2.684 RESID 43 (T): CB 68.991 68.991 69.340 -0.349 RESID 43 (T): H 7.675 7.675 7.648 0.027 RESID 44 (M): N 120.519 120.519 119.641 0.878 RESID 44 (M): HA 4.322 4.322 4.078 0.244 RESID 44 (M): CA 57.528 57.528 59.435 -1.907 RESID 44 (M): H 8.590 8.590 7.561 1.029 RESID 45 (R): N 118.298 118.298 118.224 0.074 RESID 45 (R): HA 4.017 4.017 4.003 0.014 RESID 45 (R): C 177.512 177.512 178.530 -1.018 RESID 45 (R): CA 58.942 58.942 58.862 0.080 RESID 45 (R): CB 29.177 29.177 29.519 -0.342 RESID 45 (R): H 8.347 8.347 8.263 0.084 RESID 46 (R): N 118.625 118.625 118.738 -0.113 RESID 46 (R): HA 4.230 4.230 4.292 -0.062 RESID 46 (R): C 177.837 177.837 178.237 -0.400 RESID 46 (R): CA 57.768 57.768 57.578 0.191 RESID 46 (R): CB 29.208 29.208 29.723 -0.515 RESID 46 (R): H 7.877 7.877 7.575 0.302 RESID 47 (L): N 119.569 119.569 120.639 -1.070 RESID 47 (L): HA 4.173 4.173 4.186 -0.013 RESID 47 (L): C 178.362 178.362 179.419 -1.057 RESID 47 (L): CA 57.428 57.428 57.729 -0.301 RESID 47 (L): CB 41.223 41.223 41.538 -0.315 RESID 47 (L): H 8.033 8.033 7.566 0.467 RESID 48 (L): N 118.853 118.853 119.046 -0.193 RESID 48 (L): HA 4.179 4.179 4.041 0.138 RESID 48 (L): CA 56.951 56.951 57.731 -0.780 RESID 48 (L): CB 41.106 41.106 40.636 0.470 RESID 48 (L): H 8.186 8.186 8.589 -0.403 RESID 49 (Q): N 118.112 118.112 115.623 2.489 RESID 49 (Q): HA 4.181 4.181 4.184 -0.003 RESID 49 (Q): C 177.561 177.561 177.752 -0.191 RESID 49 (Q): CA 57.708 57.708 58.076 -0.368 RESID 49 (Q): CB 27.985 27.985 28.861 -0.876 RESID 49 (Q): H 8.098 8.098 7.535 0.563 RESID 50 (E): N 117.589 117.589 119.012 -1.423 RESID 50 (E): HA 4.364 4.364 4.221 0.143 RESID 50 (E): C 176.653 176.653 178.373 -1.720 RESID 50 (E): CA 56.946 56.946 58.697 -1.751 RESID 50 (E): CB 27.907 27.907 29.163 -1.256 RESID 50 (E): H 8.136 8.136 8.099 0.037 RESID 51 (T): N 111.513 111.513 112.076 -0.563 RESID 51 (T): HA 4.131 4.131 4.001 0.130 RESID 51 (T): CA 64.151 64.151 65.852 -1.701 RESID 51 (T): CB 68.584 68.584 68.002 0.581 RESID 51 (T): H 7.910 7.910 7.755 0.155 RESID 52 (E): N 118.024 118.024 122.657 -4.633 RESID 52 (E): HA 4.255 4.255 4.070 0.185 RESID 52 (E): C 175.839 175.839 179.180 -3.341 RESID 52 (E): CA 56.734 56.734 58.829 -2.095 RESID 52 (E): CB 27.744 27.744 28.588 -0.844 RESID 52 (E): H 7.945 7.945 7.737 0.208 RESID 53 (L): N 118.383 118.383 120.840 -2.457 RESID 53 (L): HA 4.319 4.319 4.155 0.164 RESID 53 (L): C 176.581 176.581 178.275 -1.694 RESID 53 (L): CA 55.712 55.712 57.700 -1.988 RESID 53 (L): CB 42.123 42.123 41.613 0.510 RESID 53 (L): H 7.756 7.756 8.390 -0.634 RESID 54 (V): N 113.648 113.648 112.018 1.630 RESID 54 (V): HA 4.256 4.256 4.455 -0.199 RESID 54 (V): C 174.764 174.764 175.654 -0.890 RESID 54 (V): CA 61.398 61.398 59.875 1.523 RESID 54 (V): CB 32.318 32.318 31.444 0.874 RESID 54 (V): H 7.525 7.525 7.574 -0.049 RESID 55 (E): N 121.184 121.184 123.328 -2.144 RESID 55 (E): HA 4.640 4.640 4.274 0.366 RESID 55 (E): C 173.325 173.325 175.448 -2.123 RESID 55 (E): CA 54.188 54.188 55.195 -1.007 RESID 55 (E): CB 27.955 27.955 29.262 -1.307 RESID 55 (E): H 7.997 7.997 7.436 0.561 RESID 56 (P): HA 4.537 4.537 4.461 0.076 RESID 56 (P): CA 63.053 63.053 63.186 -0.133 RESID 56 (P): CB 31.273 31.273 32.121 -0.848 RESID 57 (L): N 119.781 119.781 123.029 -3.248 RESID 57 (L): HA 4.443 4.443 4.366 0.077 RESID 57 (L): C 176.398 176.398 178.090 -1.692 RESID 57 (L): CA 54.443 54.443 55.369 -0.926 RESID 57 (L): CB 42.117 42.117 42.705 -0.588 RESID 57 (L): H 8.084 8.084 8.300 -0.216 N HA C CA CB H RESID 3 (Q): -0.080 -0.301 0.358 0.352 -0.905 -0.184 RESID 4 (R): 4.124 0.336 0.301 -0.783 ----- -0.286 RESID 5 (A): 2.465 -0.018 0.120 0.108 -0.880 0.505 RESID 6 (S): -0.937 0.053 2.047 1.202 -1.005 0.340 RESID 7 (P): ----- 0.284 ----- ----- -0.668 ----- RESID 8 (L): -1.006 0.265 ----- -1.575 -0.411 0.392 RESID 9 (T): 1.385 0.125 ----- -0.938 -0.487 0.062 RESID 10 (S): 1.178 0.073 ----- -0.673 -0.637 0.508 RESID 11 (I): -1.253 0.005 -1.199 2.035 0.486 0.409 RESID 12 (I): -1.737 0.161 ----- -1.774 -0.419 -0.290 RESID 13 (S): -0.594 -0.069 ----- 1.033 0.818 0.184 RESID 14 (A): -2.483 -0.049 -1.505 0.225 -0.504 0.406 RESID 15 (V): -3.695 0.062 -1.249 -0.742 -0.821 -0.083 RESID 16 (V): -0.721 0.019 -1.436 0.204 0.200 0.653 RESID 17 (G): -1.606 ----- ----- 0.028 ----- 0.723 RESID 18 (I): -2.651 0.086 -1.235 0.208 -0.762 0.789 RESID 19 (L): -1.739 0.123 -1.119 -0.525 -0.394 0.242 RESID 20 (L): -0.995 0.121 -1.558 -0.596 -0.366 0.192 RESID 21 (V): -0.444 0.006 ----- 0.193 -0.964 0.630 RESID 22 (V): -1.043 -0.007 -1.029 0.087 -0.586 0.384 RESID 23 (V): 0.603 0.012 -0.690 0.488 -0.439 0.311 RESID 24 (L): -2.337 0.070 ----- -0.048 -0.339 1.022 RESID 25 (G): 0.617 ----- ----- -0.211 ----- 0.977 RESID 26 (V): -1.069 -0.045 ----- 0.838 -0.552 0.984 RESID 27 (V): -1.743 -0.064 ----- 0.311 -0.849 0.622 RESID 28 (F): -1.934 0.091 -0.890 -0.506 -0.041 -0.053 RESID 29 (G): -1.010 ----- ----- 0.053 ----- 0.740 RESID 30 (I): -2.320 0.129 ----- 0.073 0.231 0.106 RESID 31 (L): -0.206 0.211 ----- -0.286 -0.430 0.806 RESID 32 (I): 0.337 0.340 ----- -1.521 -0.348 0.829 RESID 33 (K): 1.263 0.150 ----- -0.814 -0.573 -0.299 RESID 34 (R): 1.249 0.117 ----- -0.863 ----- 0.382 RESID 35 (R): 0.620 0.042 ----- -0.646 -1.466 0.272 RESID 36 (Q): -1.564 0.062 0.014 0.814 -0.327 0.425 RESID 38 (K): -0.055 0.173 ----- -2.052 0.356 -0.624 RESID 39 (I): -0.008 0.263 ----- -2.225 0.298 -0.033 RESID 40 (R): 5.883 -0.140 ----- 1.050 0.676 0.764 RESID 42 (Y): 3.399 -0.170 -0.622 0.799 0.329 -0.230 RESID 43 (T): -3.855 0.038 ----- -2.684 -0.349 0.027 RESID 44 (M): 0.878 0.244 ----- -1.907 ----- 1.029 RESID 45 (R): 0.074 0.014 -1.018 0.080 -0.342 0.084 RESID 46 (R): -0.113 -0.062 -0.400 0.191 -0.515 0.302 RESID 47 (L): -1.070 -0.013 -1.057 -0.301 -0.315 0.467 RESID 48 (L): -0.193 0.138 ----- -0.780 0.470 -0.403 RESID 49 (Q): 2.489 -0.003 -0.191 -0.368 -0.876 0.563 RESID 50 (E): -1.423 0.143 -1.720 -1.751 -1.256 0.037 RESID 51 (T): -0.563 0.130 ----- -1.701 0.581 0.155 RESID 52 (E): -4.633 0.185 -3.341 -2.095 -0.844 0.208 RESID 53 (L): -2.457 0.164 -1.694 -1.988 0.510 -0.634 RESID 54 (V): 1.630 -0.199 -0.890 1.523 0.874 -0.049 RESID 55 (E): -2.144 0.366 -2.123 -1.007 -1.307 0.561 RESID 56 (P): ----- 0.076 ----- -0.133 -0.848 ----- RESID 57 (L): -3.248 0.077 -1.692 -0.926 -0.588 -0.216 DATA CS_STAT_INFO N RMS: 2.024 ppm Count: 52 Average Difference: 0.495 +/- 1.982 ppm DATA CS_STAT_INFO HA RMS: 0.172 ppm Count: 57 Average Difference: -0.078 +/- 0.155 ppm DATA CS_STAT_INFO C RMS: 1.325 ppm Count: 27 Average Difference: 0.865 +/- 1.022 ppm DATA CS_STAT_INFO CA RMS: 1.091 ppm Count: 53 Average Difference: 0.391 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 0.761 ppm Count: 48 Average Difference: 0.399 +/- 0.655 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 52 Average Difference: -0.274 +/- 0.431 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): N 118.760 118.760 119.474 -0.714 RESID 2 (E): HA 4.372 4.372 4.903 -0.531 RESID 2 (E): C 175.583 175.583 175.017 0.566 RESID 2 (E): CA 55.730 55.730 55.838 -0.108 RESID 2 (E): CB 28.730 28.730 31.173 -2.443 RESID 2 (E): H 8.280 8.280 8.513 -0.233 RESID 3 (Q): N 120.729 120.729 121.133 -0.404 RESID 3 (Q): HA 4.382 4.382 4.425 -0.043 RESID 3 (Q): C 175.292 175.292 176.063 -0.771 RESID 3 (Q): CA 55.568 55.568 55.580 -0.012 RESID 3 (Q): CB 28.636 28.636 29.138 -0.502 RESID 3 (Q): H 8.305 8.305 8.459 -0.154 RESID 4 (R): N 121.585 121.585 117.220 4.365 RESID 4 (R): HA 4.408 4.408 4.007 0.401 RESID 4 (R): C 175.148 175.148 175.141 0.007 RESID 4 (R): CA 55.489 55.489 56.317 -0.828 RESID 4 (R): H 8.276 8.276 8.596 -0.320 RESID 5 (A): N 124.519 124.519 121.549 2.970 RESID 5 (A): HA 4.428 4.428 4.448 -0.020 RESID 5 (A): C 176.749 176.749 176.914 -0.165 RESID 5 (A): CA 51.690 51.690 51.598 0.092 RESID 5 (A): CB 19.014 19.014 20.181 -1.167 RESID 5 (A): H 8.308 8.308 7.833 0.475 RESID 6 (S): N 115.814 115.814 117.636 -1.822 RESID 6 (S): HA 4.871 4.871 4.860 0.011 RESID 6 (S): C 176.747 176.747 173.243 3.504 RESID 6 (S): CA 55.980 55.980 56.025 -0.045 RESID 6 (S): CB 63.250 63.250 64.135 -0.885 RESID 6 (S): H 8.361 8.361 8.231 0.130 RESID 7 (P): HA 4.630 4.630 4.336 0.294 RESID 7 (P): CB 31.476 31.476 32.056 -0.580 RESID 8 (L): N 118.675 118.675 118.695 -0.020 RESID 8 (L): HA 4.261 4.261 4.123 0.138 RESID 8 (L): CA 56.770 56.770 58.320 -1.550 RESID 8 (L): CB 41.330 41.330 40.770 0.560 RESID 8 (L): H 8.331 8.331 8.184 0.147 RESID 9 (T): N 112.157 112.157 110.131 2.026 RESID 9 (T): HA 4.007 4.007 3.976 0.031 RESID 9 (T): CA 65.261 65.261 66.204 -0.942 RESID 9 (T): CB 67.855 67.855 67.874 -0.019 RESID 9 (T): H 7.991 7.991 8.242 -0.251 RESID 10 (S): N 118.435 118.435 117.395 1.040 RESID 10 (S): HA 4.401 4.401 4.297 0.104 RESID 10 (S): CA 60.997 60.997 60.978 0.019 RESID 10 (S): CB 62.679 62.679 62.974 -0.295 RESID 10 (S): H 8.095 8.095 7.553 0.542 RESID 11 (I): N 121.232 121.232 122.520 -1.288 RESID 11 (I): HA 3.930 3.930 3.852 0.078 RESID 11 (I): C 176.437 176.437 177.388 -0.951 RESID 11 (I): CA 63.935 63.935 62.924 1.011 RESID 11 (I): CB 37.602 37.602 37.269 0.333 RESID 11 (I): H 8.071 8.071 7.659 0.412 RESID 12 (I): N 118.699 118.699 121.077 -2.378 RESID 12 (I): HA 3.723 3.723 3.518 0.205 RESID 12 (I): CA 64.523 64.523 66.487 -1.964 RESID 12 (I): CB 37.014 37.014 37.545 -0.531 RESID 12 (I): H 8.293 8.293 8.454 -0.162 RESID 13 (S): N 114.600 114.600 114.710 -0.110 RESID 13 (S): HA 4.119 4.119 4.098 0.021 RESID 13 (S): CA 62.515 62.515 61.822 0.693 RESID 13 (S): CB 63.745 63.745 62.973 0.772 RESID 13 (S): H 8.032 8.032 7.807 0.225 RESID 14 (A): N 122.392 122.392 124.364 -1.972 RESID 14 (A): HA 4.136 4.136 4.155 -0.019 RESID 14 (A): C 177.857 177.857 179.630 -1.773 RESID 14 (A): CA 54.769 54.769 54.904 -0.135 RESID 14 (A): CB 17.885 17.885 18.235 -0.350 RESID 14 (A): H 7.789 7.789 7.355 0.434 RESID 15 (V): N 116.289 116.289 120.245 -3.956 RESID 15 (V): HA 3.608 3.608 3.654 -0.046 RESID 15 (V): C 176.687 176.687 177.937 -1.250 RESID 15 (V): CA 66.538 66.538 65.722 0.816 RESID 15 (V): CB 30.967 30.967 31.216 -0.249 RESID 15 (V): H 8.175 8.175 8.113 0.062 RESID 16 (V): N 118.137 118.137 118.827 -0.690 RESID 16 (V): HA 3.592 3.592 3.534 0.058 RESID 16 (V): C 176.669 176.669 178.093 -1.424 RESID 16 (V): CA 66.690 66.690 67.021 -0.331 RESID 16 (V): CB 30.740 30.740 30.453 0.287 RESID 16 (V): H 8.419 8.419 8.244 0.175 RESID 17 (G): N 106.079 106.079 107.880 -1.801 RESID 17 (G): CA 47.389 47.389 47.350 0.039 RESID 17 (G): H 8.386 8.386 7.671 0.715 RESID 18 (I): N 119.968 119.968 122.778 -2.810 RESID 18 (I): HA 3.711 3.711 3.578 0.133 RESID 18 (I): C 176.690 176.690 177.951 -1.261 RESID 18 (I): CA 64.672 64.672 64.687 -0.015 RESID 18 (I): CB 36.978 36.978 37.806 -0.828 RESID 18 (I): H 8.315 8.315 7.490 0.825 RESID 19 (L): N 119.007 119.007 120.016 -1.009 RESID 19 (L): HA 3.989 3.989 3.821 0.168 RESID 19 (L): C 177.788 177.788 179.042 -1.254 RESID 19 (L): CA 57.848 57.848 58.215 -0.367 RESID 19 (L): CB 41.093 41.093 41.451 -0.358 RESID 19 (L): H 8.266 8.266 8.181 0.085 RESID 20 (L): N 117.764 117.764 118.645 -0.881 RESID 20 (L): HA 4.023 4.023 3.921 0.102 RESID 20 (L): C 177.719 177.719 179.238 -1.519 RESID 20 (L): CA 57.833 57.833 58.356 -0.523 RESID 20 (L): CB 41.220 41.220 41.449 -0.229 RESID 20 (L): H 8.479 8.479 8.359 0.120 RESID 21 (V): N 118.067 118.067 116.726 1.341 RESID 21 (V): HA 3.589 3.589 3.680 -0.091 RESID 21 (V): CA 66.792 66.792 65.976 0.816 RESID 21 (V): CB 30.515 30.515 30.782 -0.267 RESID 21 (V): H 7.960 7.960 7.562 0.398 RESID 22 (V): N 118.895 118.895 120.078 -1.183 RESID 22 (V): HA 3.620 3.620 3.717 -0.097 RESID 22 (V): C 176.982 176.982 177.902 -0.920 RESID 22 (V): CA 66.692 66.692 66.449 0.243 RESID 22 (V): CB 30.606 30.606 31.777 -1.171 RESID 22 (V): H 8.252 8.252 7.466 0.786 RESID 23 (V): N 118.244 118.244 118.300 -0.056 RESID 23 (V): HA 3.558 3.558 3.610 -0.052 RESID 23 (V): C 177.074 177.074 177.843 -0.769 RESID 23 (V): CA 67.076 67.076 65.871 1.204 RESID 23 (V): CB 30.728 30.728 30.437 0.291 RESID 23 (V): H 8.530 8.530 7.949 0.581 RESID 24 (L): N 118.335 118.335 120.840 -2.505 RESID 24 (L): HA 3.984 3.984 4.059 -0.075 RESID 24 (L): CA 57.647 57.647 57.578 0.069 RESID 24 (L): CB 40.764 40.764 40.967 -0.203 RESID 24 (L): H 8.562 8.562 7.727 0.835 RESID 25 (G): N 107.097 107.097 107.222 -0.125 RESID 25 (G): CA 47.256 47.256 47.559 -0.302 RESID 25 (G): H 8.782 8.782 7.839 0.943 RESID 26 (V): N 121.427 121.427 121.459 -0.032 RESID 26 (V): HA 3.757 3.757 3.843 -0.086 RESID 26 (V): CA 66.563 66.563 65.050 1.513 RESID 26 (V): CB 30.821 30.821 31.244 -0.423 RESID 26 (V): H 8.543 8.543 7.706 0.837 RESID 27 (V): N 119.134 119.134 120.693 -1.559 RESID 27 (V): HA 3.564 3.564 3.748 -0.184 RESID 27 (V): CA 67.046 67.046 66.458 0.588 RESID 27 (V): CB 30.728 30.728 31.219 -0.491 RESID 27 (V): H 8.532 8.532 7.274 1.258 RESID 28 (F): N 117.718 117.718 119.694 -1.976 RESID 28 (F): HA 4.364 4.364 4.244 0.120 RESID 28 (F): C 177.159 177.159 178.024 -0.865 RESID 28 (F): CA 60.848 60.848 61.984 -1.136 RESID 28 (F): CB 38.121 38.121 37.955 0.167 RESID 28 (F): H 8.963 8.963 9.308 -0.345 RESID 29 (G): N 106.830 106.830 107.462 -0.632 RESID 29 (G): CA 47.209 47.209 47.190 0.019 RESID 29 (G): H 8.766 8.766 7.997 0.769 RESID 30 (I): N 120.740 120.740 123.090 -2.350 RESID 30 (I): HA 3.803 3.803 3.637 0.166 RESID 30 (I): CA 64.534 64.534 65.004 -0.470 RESID 30 (I): CB 37.407 37.407 37.974 -0.567 RESID 30 (I): H 8.444 8.444 7.700 0.744 RESID 31 (L): N 119.572 119.572 120.208 -0.636 RESID 31 (L): HA 4.039 4.039 3.827 0.212 RESID 31 (L): CA 57.962 57.962 58.241 -0.279 RESID 31 (L): CB 41.327 41.327 41.827 -0.500 RESID 31 (L): H 8.331 8.331 7.564 0.767 RESID 32 (I): N 117.771 117.771 118.288 -0.517 RESID 32 (I): HA 3.829 3.829 3.492 0.337 RESID 32 (I): CA 63.503 63.503 65.434 -1.931 RESID 32 (I): CB 37.038 37.038 37.376 -0.338 RESID 32 (I): H 8.536 8.536 7.754 0.782 RESID 33 (K): N 119.817 119.817 119.184 0.633 RESID 33 (K): HA 4.192 4.192 4.044 0.148 RESID 33 (K): CA 57.754 57.754 59.129 -1.375 RESID 33 (K): CB 31.761 31.761 32.155 -0.394 RESID 33 (K): H 8.051 8.051 7.918 0.133 RESID 34 (R): N 117.067 117.067 117.205 -0.138 RESID 34 (R): HA 4.367 4.367 4.142 0.225 RESID 34 (R): CA 56.855 56.855 58.280 -1.425 RESID 34 (R): H 8.265 8.265 7.740 0.525 RESID 35 (R): N 118.245 118.245 118.947 -0.702 RESID 35 (R): HA 4.468 4.468 4.231 0.237 RESID 35 (R): CA 55.811 55.811 58.557 -2.746 RESID 35 (R): CB 29.412 29.412 30.070 -0.658 RESID 35 (R): H 8.011 8.011 7.842 0.169 RESID 36 (Q): N 118.610 118.610 118.552 0.058 RESID 36 (Q): HA 4.240 4.240 4.035 0.205 RESID 36 (Q): C 175.730 175.730 176.589 -0.859 RESID 36 (Q): CA 56.951 56.951 58.890 -1.939 RESID 36 (Q): CB 27.957 27.957 28.611 -0.654 RESID 36 (Q): H 8.122 8.122 8.408 -0.286 RESID 38 (K): N 119.782 119.782 119.663 0.119 RESID 38 (K): HA 4.370 4.370 4.276 0.094 RESID 38 (K): CA 56.669 56.669 56.504 0.165 RESID 38 (K): CB 32.411 32.411 33.295 -0.884 RESID 38 (K): H 8.206 8.206 7.633 0.573 RESID 39 (I): N 119.330 119.330 120.859 -1.529 RESID 39 (I): HA 4.176 4.176 3.729 0.447 RESID 39 (I): CA 61.404 61.404 64.889 -3.485 RESID 39 (I): CB 37.855 37.855 37.893 -0.038 RESID 39 (I): H 7.990 7.990 8.830 -0.840 RESID 40 (R): N 123.312 123.312 118.228 5.084 RESID 40 (R): HA 4.339 4.339 4.359 -0.020 RESID 40 (R): CA 56.598 56.598 55.469 1.129 RESID 40 (R): CB 30.398 30.398 28.410 1.988 RESID 40 (R): H 8.300 8.300 8.409 -0.109 RESID 42 (Y): N 118.798 118.798 118.406 0.392 RESID 42 (Y): HA 4.514 4.514 4.232 0.282 RESID 42 (Y): C 175.692 175.692 178.129 -2.437 RESID 42 (Y): CA 58.744 58.744 60.237 -1.493 RESID 42 (Y): CB 38.315 38.315 37.099 1.216 RESID 42 (Y): H 8.100 8.100 7.801 0.299 RESID 43 (T): N 113.614 113.614 116.287 -2.673 RESID 43 (T): HA 4.263 4.263 3.935 0.328 RESID 43 (T): CA 62.819 62.819 66.425 -3.606 RESID 43 (T): CB 68.991 68.991 68.246 0.745 RESID 43 (T): H 7.675 7.675 8.060 -0.385 RESID 44 (M): N 120.519 120.519 120.056 0.463 RESID 44 (M): HA 4.322 4.322 4.090 0.232 RESID 44 (M): CA 57.528 57.528 58.920 -1.392 RESID 44 (M): H 8.590 8.590 7.625 0.965 RESID 45 (R): N 118.298 118.298 117.677 0.621 RESID 45 (R): HA 4.017 4.017 3.987 0.030 RESID 45 (R): C 177.512 177.512 178.597 -1.085 RESID 45 (R): CA 58.942 58.942 58.556 0.386 RESID 45 (R): CB 29.177 29.177 29.768 -0.591 RESID 45 (R): H 8.347 8.347 7.724 0.623 RESID 46 (R): N 118.625 118.625 118.384 0.241 RESID 46 (R): HA 4.230 4.230 4.333 -0.103 RESID 46 (R): C 177.837 177.837 178.845 -1.008 RESID 46 (R): CA 57.768 57.768 57.115 0.653 RESID 46 (R): CB 29.208 29.208 30.089 -0.881 RESID 46 (R): H 7.877 7.877 7.726 0.150 RESID 47 (L): N 119.569 119.569 121.664 -2.095 RESID 47 (L): HA 4.173 4.173 4.121 0.052 RESID 47 (L): C 178.362 178.362 178.960 -0.598 RESID 47 (L): CA 57.428 57.428 57.458 -0.030 RESID 47 (L): CB 41.223 41.223 41.665 -0.442 RESID 47 (L): H 8.033 8.033 8.021 0.012 RESID 48 (L): N 118.853 118.853 119.787 -0.934 RESID 48 (L): HA 4.179 4.179 3.979 0.200 RESID 48 (L): CA 56.951 56.951 57.660 -0.709 RESID 48 (L): CB 41.106 41.106 40.629 0.477 RESID 48 (L): H 8.186 8.186 7.825 0.361 RESID 49 (Q): N 118.112 118.112 114.856 3.256 RESID 49 (Q): HA 4.181 4.181 4.155 0.026 RESID 49 (Q): C 177.561 177.561 178.775 -1.214 RESID 49 (Q): CA 57.708 57.708 57.461 0.247 RESID 49 (Q): CB 27.985 27.985 28.722 -0.737 RESID 49 (Q): H 8.098 8.098 7.435 0.663 RESID 50 (E): N 117.589 117.589 119.549 -1.960 RESID 50 (E): HA 4.364 4.364 4.083 0.281 RESID 50 (E): C 176.653 176.653 178.484 -1.831 RESID 50 (E): CA 56.946 56.946 59.100 -2.154 RESID 50 (E): CB 27.907 27.907 28.942 -1.035 RESID 50 (E): H 8.136 8.136 8.307 -0.171 RESID 51 (T): N 111.513 111.513 112.506 -0.993 RESID 51 (T): HA 4.131 4.131 3.998 0.133 RESID 51 (T): CA 64.151 64.151 65.810 -1.659 RESID 51 (T): CB 68.584 68.584 68.357 0.227 RESID 51 (T): H 7.910 7.910 7.758 0.152 RESID 52 (E): N 118.024 118.024 122.308 -4.284 RESID 52 (E): HA 4.255 4.255 4.034 0.221 RESID 52 (E): C 175.839 175.839 178.889 -3.050 RESID 52 (E): CA 56.734 56.734 58.932 -2.198 RESID 52 (E): CB 27.744 27.744 29.208 -1.464 RESID 52 (E): H 7.945 7.945 7.632 0.313 RESID 53 (L): N 118.383 118.383 119.620 -1.237 RESID 53 (L): HA 4.319 4.319 4.176 0.143 RESID 53 (L): C 176.581 176.581 178.197 -1.616 RESID 53 (L): CA 55.712 55.712 57.688 -1.976 RESID 53 (L): CB 42.123 42.123 42.007 0.116 RESID 53 (L): H 7.756 7.756 8.287 -0.531 RESID 54 (V): N 113.648 113.648 111.620 2.028 RESID 54 (V): HA 4.256 4.256 4.451 -0.195 RESID 54 (V): C 174.764 174.764 175.489 -0.725 RESID 54 (V): CA 61.398 61.398 60.603 0.795 RESID 54 (V): CB 32.318 32.318 31.803 0.515 RESID 54 (V): H 7.525 7.525 7.551 -0.026 RESID 55 (E): N 121.184 121.184 123.095 -1.911 RESID 55 (E): HA 4.640 4.640 4.333 0.307 RESID 55 (E): C 173.325 173.325 175.350 -2.025 RESID 55 (E): CA 54.188 54.188 54.920 -0.732 RESID 55 (E): CB 27.955 27.955 29.317 -1.363 RESID 55 (E): H 7.997 7.997 7.448 0.549 RESID 56 (P): HA 4.537 4.537 4.453 0.084 RESID 56 (P): CA 63.053 63.053 63.422 -0.369 RESID 56 (P): CB 31.273 31.273 32.467 -1.194 RESID 57 (L): N 119.781 119.781 123.580 -3.799 RESID 57 (L): HA 4.443 4.443 4.525 -0.082 RESID 57 (L): C 176.398 176.398 177.283 -0.885 RESID 57 (L): CA 54.443 54.443 54.487 -0.044 RESID 57 (L): CB 42.117 42.117 43.754 -1.637 RESID 57 (L): H 8.084 8.084 7.805 0.279 N HA C CA CB H RESID 3 (Q): -0.404 -0.043 -0.771 -0.012 -0.502 -0.154 RESID 4 (R): 4.365 0.401 0.007 -0.828 ----- -0.320 RESID 5 (A): 2.970 -0.020 -0.165 0.092 -1.167 0.475 RESID 6 (S): -1.822 0.011 3.504 -0.045 -0.885 0.130 RESID 7 (P): ----- 0.294 ----- ----- -0.580 ----- RESID 8 (L): -0.020 0.138 ----- -1.550 0.560 0.147 RESID 9 (T): 2.026 0.031 ----- -0.942 -0.019 -0.251 RESID 10 (S): 1.040 0.104 ----- 0.019 -0.295 0.542 RESID 11 (I): -1.288 0.078 -0.951 1.011 0.333 0.412 RESID 12 (I): -2.378 0.205 ----- -1.964 -0.531 -0.162 RESID 13 (S): -0.110 0.021 ----- 0.693 0.772 0.225 RESID 14 (A): -1.972 -0.019 -1.773 -0.135 -0.350 0.434 RESID 15 (V): -3.956 -0.046 -1.250 0.816 -0.249 0.062 RESID 16 (V): -0.690 0.058 -1.424 -0.331 0.287 0.175 RESID 17 (G): -1.801 ----- ----- 0.039 ----- 0.715 RESID 18 (I): -2.810 0.133 -1.261 -0.015 -0.828 0.825 RESID 19 (L): -1.009 0.168 -1.254 -0.367 -0.358 0.085 RESID 20 (L): -0.881 0.102 -1.519 -0.523 -0.229 0.120 RESID 21 (V): 1.341 -0.091 ----- 0.816 -0.267 0.398 RESID 22 (V): -1.183 -0.097 -0.920 0.243 -1.171 0.786 RESID 23 (V): -0.056 -0.052 -0.769 1.204 0.291 0.581 RESID 24 (L): -2.505 -0.075 ----- 0.069 -0.203 0.835 RESID 25 (G): -0.125 ----- ----- -0.302 ----- 0.943 RESID 26 (V): -0.032 -0.086 ----- 1.513 -0.423 0.837 RESID 27 (V): -1.559 -0.184 ----- 0.588 -0.491 1.258 RESID 28 (F): -1.976 0.120 -0.865 -1.136 0.167 -0.345 RESID 29 (G): -0.632 ----- ----- 0.019 ----- 0.769 RESID 30 (I): -2.350 0.166 ----- -0.470 -0.567 0.744 RESID 31 (L): -0.636 0.212 ----- -0.279 -0.500 0.767 RESID 32 (I): -0.517 0.337 ----- -1.931 -0.338 0.782 RESID 33 (K): 0.633 0.148 ----- -1.375 -0.394 0.133 RESID 34 (R): -0.138 0.225 ----- -1.425 ----- 0.525 RESID 35 (R): -0.702 0.237 ----- -2.746 -0.658 0.169 RESID 36 (Q): 0.058 0.205 -0.859 -1.939 -0.654 -0.286 RESID 38 (K): 0.119 0.094 ----- 0.165 -0.884 0.573 RESID 39 (I): -1.529 0.447 ----- -3.485 -0.038 -0.840 RESID 40 (R): 5.084 -0.020 ----- 1.129 1.988 -0.109 RESID 42 (Y): 0.392 0.282 -2.437 -1.493 1.216 0.299 RESID 43 (T): -2.673 0.328 ----- -3.606 0.745 -0.385 RESID 44 (M): 0.463 0.232 ----- -1.392 ----- 0.965 RESID 45 (R): 0.621 0.030 -1.085 0.386 -0.591 0.623 RESID 46 (R): 0.241 -0.103 -1.008 0.653 -0.881 0.150 RESID 47 (L): -2.095 0.052 -0.598 -0.030 -0.442 0.012 RESID 48 (L): -0.934 0.200 ----- -0.709 0.477 0.361 RESID 49 (Q): 3.256 0.026 -1.214 0.247 -0.737 0.663 RESID 50 (E): -1.960 0.281 -1.831 -2.154 -1.035 -0.171 RESID 51 (T): -0.993 0.133 ----- -1.659 0.227 0.152 RESID 52 (E): -4.284 0.221 -3.050 -2.198 -1.464 0.313 RESID 53 (L): -1.237 0.143 -1.616 -1.976 0.116 -0.531 RESID 54 (V): 2.028 -0.195 -0.725 0.795 0.515 -0.026 RESID 55 (E): -1.911 0.307 -2.025 -0.732 -1.363 0.549 RESID 56 (P): ----- 0.084 ----- -0.369 -1.194 ----- RESID 57 (L): -3.799 -0.082 -0.885 -0.044 -1.637 0.279 DATA CS_STAT_INFO N RMS: 1.959 ppm Count: 52 Average Difference: 0.559 +/- 1.896 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 57 Average Difference: -0.101 +/- 0.168 ppm DATA CS_STAT_INFO C RMS: 1.489 ppm Count: 27 Average Difference: 0.970 +/- 1.152 ppm DATA CS_STAT_INFO CA RMS: 1.268 ppm Count: 53 Average Difference: 0.524 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 0.833 ppm Count: 48 Average Difference: 0.347 +/- 0.765 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 52 Average Difference: -0.289 +/- 0.443 ppm