For BMRB entry 25123: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.995 124.995 119.432 5.563 RESID 2 (Q): C 175.129 175.129 174.906 0.223 RESID 2 (Q): CA 54.151 54.151 55.958 -1.807 RESID 2 (Q): CB 31.512 31.512 30.213 1.299 RESID 3 (I): N 115.187 115.187 118.624 -3.437 RESID 3 (I): C 172.341 172.341 174.086 -1.745 RESID 3 (I): CA 58.782 58.782 60.764 -1.982 RESID 3 (I): CB 41.724 41.724 41.996 -0.272 RESID 4 (F): N 119.217 119.217 125.037 -5.820 RESID 4 (F): C 175.271 175.271 174.878 0.393 RESID 4 (F): CA 54.724 54.724 54.784 -0.060 RESID 4 (F): CB 41.420 41.420 41.407 0.013 RESID 5 (V): N 120.981 120.981 121.624 -0.643 RESID 5 (V): C 175.475 175.475 174.228 1.247 RESID 5 (V): CA 59.985 59.985 60.882 -0.897 RESID 5 (V): CB 34.746 34.746 35.187 -0.441 RESID 6 (K): N 126.148 126.148 126.605 -0.457 RESID 6 (K): C 177.162 177.162 175.590 1.572 RESID 6 (K): CA 53.411 53.411 55.242 -1.831 RESID 6 (K): CB 33.816 33.816 35.318 -1.502 RESID 7 (T): N 112.835 112.835 117.251 -4.416 RESID 7 (T): C 177.658 177.658 175.842 1.816 RESID 7 (T): CA 60.275 60.275 60.323 -0.048 RESID 7 (T): CB 70.196 70.196 71.615 -1.419 RESID 8 (L): N 119.266 119.266 122.302 -3.036 RESID 8 (L): C 177.371 177.371 177.318 0.053 RESID 8 (L): CA 57.281 57.281 57.243 0.038 RESID 8 (L): CB 42.393 42.393 41.491 0.902 RESID 9 (T): N 102.533 102.533 112.459 -9.926 RESID 9 (T): C 175.626 175.626 175.505 0.121 RESID 9 (T): CA 60.939 60.939 62.463 -1.524 RESID 9 (T): CB 69.319 69.319 68.805 0.514 RESID 10 (G): N 109.378 109.378 109.793 -0.415 RESID 10 (G): C 173.399 173.399 173.801 -0.402 RESID 10 (G): CA 44.919 44.919 45.387 -0.468 RESID 11 (K): N 122.170 122.170 122.055 0.115 RESID 11 (K): C 175.345 175.345 176.205 -0.860 RESID 11 (K): CA 56.455 56.455 56.058 0.397 RESID 11 (K): CB 32.909 32.909 32.876 0.034 RESID 12 (T): N 119.755 119.755 121.336 -1.581 RESID 12 (T): C 174.369 174.369 174.039 0.330 RESID 12 (T): CA 62.752 62.752 63.325 -0.573 RESID 12 (T): CB 69.600 69.600 68.871 0.730 RESID 13 (I): N 128.577 128.577 128.679 -0.102 RESID 13 (I): C 175.206 175.206 173.747 1.459 RESID 13 (I): CA 59.786 59.786 60.253 -0.467 RESID 13 (I): CB 40.425 40.425 40.313 0.112 RESID 14 (T): N 124.443 124.443 120.538 3.905 RESID 14 (T): C 174.021 174.021 173.997 0.024 RESID 14 (T): CA 62.575 62.575 60.493 2.082 RESID 14 (T): CB 69.456 69.456 70.715 -1.259 RESID 15 (L): N 125.201 125.201 123.309 1.892 RESID 15 (L): C 174.061 174.061 176.229 -2.168 RESID 15 (L): CA 52.527 52.527 53.372 -0.845 RESID 15 (L): CB 46.336 46.336 43.961 2.375 RESID 16 (E): N 123.386 123.386 122.120 1.266 RESID 16 (E): C 175.078 175.078 174.612 0.466 RESID 16 (E): CA 54.227 54.227 55.840 -1.613 RESID 16 (E): CB 30.420 30.420 29.904 0.516 RESID 17 (V): N 118.752 118.752 122.490 -3.738 RESID 17 (V): C 175.053 175.053 173.740 1.313 RESID 17 (V): CA 58.614 58.614 59.118 -0.504 RESID 17 (V): CB 36.538 36.538 35.462 1.076 RESID 18 (E): N 119.002 119.002 120.705 -1.703 RESID 18 (E): C 175.268 175.268 175.151 0.117 RESID 18 (E): CA 54.699 54.699 53.757 0.942 RESID 18 (E): CB 29.855 29.855 28.976 0.879 RESID 19 (P): C 177.480 177.480 176.456 1.024 RESID 19 (P): CA 65.786 65.786 64.272 1.514 RESID 19 (P): CB 32.203 32.203 31.988 0.215 RESID 20 (S): N 108.760 108.760 111.744 -2.984 RESID 20 (S): C 173.331 173.331 174.469 -1.138 RESID 20 (S): CA 57.116 57.116 59.550 -2.434 RESID 20 (S): CB 61.298 61.298 62.856 -1.558 RESID 21 (D): N 122.289 122.289 120.814 1.475 RESID 21 (D): C 176.559 176.559 174.561 1.998 RESID 21 (D): CA 56.652 56.652 55.289 1.363 RESID 21 (D): CB 38.542 38.542 40.083 -1.541 RESID 22 (T): N 106.584 106.584 108.885 -2.301 RESID 22 (T): C 176.291 176.291 176.701 -0.410 RESID 22 (T): CA 59.648 59.648 60.347 -0.699 RESID 22 (T): CB 70.782 70.782 70.776 0.006 RESID 23 (I): N 121.744 121.744 126.605 -4.861 RESID 23 (I): C 179.237 179.237 177.778 1.459 RESID 23 (I): CA 61.844 61.844 64.356 -2.512 RESID 23 (I): CB 33.283 33.283 35.785 -2.502 RESID 24 (E): N 123.433 123.433 119.867 3.566 RESID 24 (E): C 178.873 178.873 178.791 0.082 RESID 24 (E): CA 58.974 58.974 59.362 -0.388 RESID 24 (E): CB 30.615 30.615 28.631 1.984 RESID 25 (N): N 121.016 121.016 117.668 3.348 RESID 25 (N): C 180.408 180.408 177.656 2.752 RESID 25 (N): CA 55.296 55.296 55.734 -0.438 RESID 25 (N): CB 36.619 36.619 38.842 -2.223 RESID 26 (V): N 124.407 124.407 120.763 3.644 RESID 26 (V): C 177.380 177.380 177.844 -0.464 RESID 26 (V): CA 67.722 67.722 65.891 1.831 RESID 26 (V): CB 30.996 30.996 31.008 -0.012 RESID 27 (K): N 119.991 119.991 119.715 0.276 RESID 27 (K): C 180.822 180.822 179.067 1.755 RESID 27 (K): CA 58.952 58.952 59.713 -0.761 RESID 27 (K): CB 34.687 34.687 31.700 2.987 RESID 28 (A): N 122.173 122.173 121.223 0.950 RESID 28 (A): C 179.943 179.943 179.492 0.451 RESID 28 (A): CA 54.994 54.994 55.186 -0.192 RESID 28 (A): CB 18.446 18.446 18.261 0.185 RESID 29 (K): N 118.608 118.608 118.661 -0.053 RESID 29 (K): C 180.778 180.778 178.924 1.854 RESID 29 (K): CA 59.260 59.260 59.226 0.034 RESID 29 (K): CB 33.897 33.897 32.444 1.453 RESID 30 (I): N 122.662 122.662 119.513 3.149 RESID 30 (I): C 177.453 177.453 177.523 -0.070 RESID 30 (I): CA 66.346 66.346 64.343 2.003 RESID 30 (I): CB 36.850 36.850 37.827 -0.977 RESID 31 (Q): N 122.791 122.791 121.198 1.593 RESID 31 (Q): C 179.163 179.163 178.379 0.784 RESID 31 (Q): CA 59.483 59.483 59.361 0.122 RESID 31 (Q): CB 28.051 28.051 28.360 -0.308 RESID 32 (D): N 121.376 121.376 118.839 2.537 RESID 32 (D): C 177.594 177.594 178.267 -0.673 RESID 32 (D): CA 57.854 57.854 56.874 0.980 RESID 32 (D): CB 38.739 38.739 40.735 -1.996 RESID 33 (K): N 119.963 119.963 118.876 1.087 RESID 33 (K): C 178.061 178.061 177.361 0.700 RESID 33 (K): CA 59.494 59.494 58.189 1.305 RESID 33 (K): CB 34.403 34.403 33.092 1.311 RESID 34 (E): N 112.029 112.029 115.744 -3.715 RESID 34 (E): C 177.386 177.386 174.882 2.504 RESID 34 (E): CA 55.006 55.006 55.058 -0.052 RESID 34 (E): CB 33.307 33.307 34.569 -1.262 RESID 35 (G): N 109.223 109.223 109.550 -0.327 RESID 35 (G): C 173.934 173.934 173.686 0.248 RESID 35 (G): CA 45.964 45.964 45.754 0.210 RESID 36 (I): N 119.661 119.661 120.567 -0.906 RESID 36 (I): C 173.453 173.453 172.958 0.495 RESID 36 (I): CA 57.734 57.734 57.361 0.373 RESID 36 (I): CB 40.420 40.420 40.919 -0.499 RESID 37 (P): C 176.699 176.699 175.633 1.066 RESID 37 (P): CA 61.756 61.756 61.430 0.326 RESID 37 (P): CB 32.060 32.060 31.644 0.416 RESID 38 (P): C 178.414 178.414 177.934 0.480 RESID 38 (P): CA 66.435 66.435 65.566 0.869 RESID 38 (P): CB 33.006 33.006 31.785 1.220 RESID 39 (D): N 114.957 114.957 114.162 0.795 RESID 39 (D): C 177.285 177.285 176.990 0.295 RESID 39 (D): CA 55.350 55.350 56.141 -0.791 RESID 39 (D): CB 38.299 38.299 39.522 -1.222 RESID 40 (Q): N 117.762 117.762 116.640 1.122 RESID 40 (Q): C 175.906 175.906 175.161 0.745 RESID 40 (Q): CA 55.230 55.230 55.516 -0.286 RESID 40 (Q): CB 29.502 29.502 30.415 -0.913 RESID 41 (Q): N 120.681 120.681 120.430 0.251 RESID 41 (Q): C 174.686 174.686 173.928 0.758 RESID 41 (Q): CA 55.891 55.891 55.086 0.805 RESID 41 (Q): CB 30.670 30.670 30.848 -0.178 RESID 42 (R): N 125.708 125.708 122.776 2.932 RESID 42 (R): C 173.531 173.531 175.197 -1.666 RESID 42 (R): CA 55.148 55.148 54.827 0.321 RESID 42 (R): CB 30.753 30.753 32.338 -1.585 RESID 43 (L): N 126.959 126.959 122.920 4.039 RESID 43 (L): C 175.631 175.631 175.441 0.190 RESID 43 (L): CA 53.257 53.257 53.238 0.019 RESID 43 (L): CB 47.381 47.381 44.857 2.524 RESID 44 (I): N 119.272 119.272 119.365 -0.093 RESID 44 (I): C 176.098 176.098 173.558 2.540 RESID 44 (I): CA 58.211 58.211 59.835 -1.624 RESID 44 (I): CB 41.466 41.466 41.868 -0.402 RESID 45 (F): N 123.683 123.683 127.902 -4.219 RESID 45 (F): C 173.634 173.634 174.384 -0.750 RESID 45 (F): CA 56.424 56.424 55.948 0.476 RESID 45 (F): CB 44.327 44.327 42.177 2.150 RESID 46 (A): N 135.683 135.683 130.702 4.981 RESID 46 (A): C 177.303 177.303 176.848 0.455 RESID 46 (A): CA 52.154 52.154 52.620 -0.466 RESID 46 (A): CB 16.523 16.523 16.689 -0.165 RESID 47 (G): N 103.653 103.653 103.934 -0.281 RESID 47 (G): C 173.479 173.479 174.547 -1.068 RESID 47 (G): CA 45.566 45.566 44.935 0.631 RESID 48 (K): N 122.542 122.542 122.920 -0.378 RESID 48 (K): C 174.995 174.995 175.887 -0.892 RESID 48 (K): CA 55.336 55.336 56.023 -0.687 RESID 48 (K): CB 31.402 31.402 33.496 -2.094 RESID 49 (Q): N 123.910 123.910 124.727 -0.817 RESID 49 (Q): C 175.717 175.717 175.678 0.039 RESID 49 (Q): CA 55.930 55.930 55.678 0.251 RESID 49 (Q): CB 30.277 30.277 29.289 0.988 RESID 50 (L): N 123.942 123.942 126.752 -2.810 RESID 50 (L): C 176.418 176.418 176.148 0.270 RESID 50 (L): CA 54.097 54.097 55.031 -0.934 RESID 50 (L): CB 41.271 41.271 42.858 -1.587 RESID 51 (E): N 123.530 123.530 121.932 1.598 RESID 51 (E): C 177.113 177.113 176.216 0.897 RESID 51 (E): CA 55.885 55.885 55.500 0.385 RESID 51 (E): CB 29.933 29.933 30.742 -0.809 RESID 52 (D): N 118.613 118.613 117.003 1.610 RESID 52 (D): C 175.901 175.901 176.106 -0.205 RESID 52 (D): CA 57.657 57.657 54.523 3.134 RESID 52 (D): CB 39.653 39.653 40.440 -0.787 RESID 53 (G): N 100.907 100.907 103.438 -2.531 RESID 53 (G): C 174.864 174.864 173.958 0.906 RESID 53 (G): CA 45.569 45.569 44.500 1.069 RESID 54 (R): N 120.839 120.839 118.963 1.876 RESID 54 (R): C 175.028 175.028 176.082 -1.054 RESID 54 (R): CA 53.399 53.399 55.131 -1.732 RESID 54 (R): CB 32.641 32.641 31.484 1.157 RESID 55 (T): N 107.625 107.625 115.320 -7.695 RESID 55 (T): C 176.443 176.443 175.093 1.350 RESID 55 (T): CA 59.622 59.622 63.491 -3.869 RESID 55 (T): CB 73.519 73.519 69.392 4.127 RESID 56 (L): N 117.418 117.418 127.130 -9.712 RESID 56 (L): C 180.338 180.338 178.395 1.943 RESID 56 (L): CA 58.330 58.330 57.172 1.158 RESID 56 (L): CB 39.711 39.711 41.933 -2.222 RESID 57 (S): N 112.187 112.187 114.188 -2.001 RESID 57 (S): C 178.403 178.403 176.594 1.809 RESID 57 (S): CA 60.751 60.751 61.803 -1.052 RESID 57 (S): CB 62.656 62.656 62.896 -0.240 RESID 58 (D): N 125.051 125.051 120.666 4.385 RESID 58 (D): C 176.085 176.085 177.099 -1.014 RESID 58 (D): CA 57.592 57.592 56.105 1.487 RESID 58 (D): CB 38.834 38.834 40.835 -2.001 RESID 59 (Y): N 113.039 113.039 117.550 -4.511 RESID 59 (Y): C 175.980 175.980 174.829 1.151 RESID 59 (Y): CA 57.117 57.117 57.918 -0.801 RESID 59 (Y): CB 40.451 40.451 38.224 2.228 RESID 60 (N): N 117.395 117.395 116.801 0.594 RESID 60 (N): C 174.090 174.090 174.762 -0.672 RESID 60 (N): CA 53.685 53.685 54.247 -0.562 RESID 60 (N): CB 37.668 37.668 37.407 0.261 RESID 61 (I): N 118.676 118.676 118.986 -0.310 RESID 61 (I): C 174.143 174.143 175.762 -1.619 RESID 61 (I): CA 62.910 62.910 61.390 1.520 RESID 61 (I): CB 36.447 36.447 36.857 -0.410 RESID 62 (Q): N 125.804 125.804 126.138 -0.334 RESID 62 (Q): C 175.238 175.238 177.281 -2.043 RESID 62 (Q): CA 53.591 53.591 54.872 -1.281 RESID 62 (Q): CB 32.176 32.176 30.848 1.328 RESID 63 (K): N 119.391 119.391 121.705 -2.314 RESID 63 (K): C 176.583 176.583 175.657 0.926 RESID 63 (K): CA 58.439 58.439 57.641 0.798 RESID 63 (K): CB 32.841 32.841 30.514 2.327 RESID 64 (E): N 114.930 114.930 114.583 0.347 RESID 64 (E): C 174.910 174.910 174.592 0.318 RESID 64 (E): CA 58.210 58.210 56.482 1.728 RESID 64 (E): CB 26.087 26.087 26.413 -0.326 RESID 65 (S): N 115.678 115.678 115.782 -0.104 RESID 65 (S): C 171.997 171.997 174.521 -2.524 RESID 65 (S): CA 61.259 61.259 59.316 1.943 RESID 65 (S): CB 65.081 65.081 63.956 1.125 RESID 66 (T): N 118.225 118.225 118.980 -0.755 RESID 66 (T): C 172.934 172.934 174.367 -1.433 RESID 66 (T): CA 62.542 62.542 63.176 -0.634 RESID 66 (T): CB 69.996 69.996 69.264 0.732 RESID 67 (L): N 128.926 128.926 128.870 0.056 RESID 67 (L): C 175.489 175.489 175.963 -0.474 RESID 67 (L): CA 53.446 53.446 54.038 -0.592 RESID 67 (L): CB 44.469 44.469 43.386 1.083 RESID 68 (H): N 117.795 117.795 121.073 -3.278 RESID 68 (H): C 175.598 175.598 174.314 1.284 RESID 68 (H): CA 54.470 54.470 54.103 0.367 RESID 68 (H): CB 30.406 30.406 31.994 -1.588 RESID 69 (L): N 125.977 125.977 124.900 1.077 RESID 69 (L): C 176.381 176.381 175.529 0.852 RESID 69 (L): CA 55.244 55.244 54.056 1.188 RESID 69 (L): CB 41.876 41.876 43.163 -1.287 RESID 70 (V): N 112.216 112.216 123.701 -11.485 RESID 70 (V): C 176.198 176.198 175.282 0.916 RESID 70 (V): CA 58.852 58.852 61.306 -2.454 RESID 70 (V): CB 36.273 36.273 34.874 1.399 RESID 71 (L): N 119.738 119.738 127.460 -7.722 N HA C CA CB H RESID 3 (I): -3.437 ----- -1.745 -1.982 -0.272 ----- RESID 4 (F): -5.820 ----- 0.393 -0.060 0.013 ----- RESID 5 (V): -0.643 ----- 1.247 -0.897 -0.441 ----- RESID 6 (K): -0.457 ----- 1.572 -1.831 -1.502 ----- RESID 7 (T): -4.416 ----- 1.816 -0.048 -1.419 ----- RESID 8 (L): -3.036 ----- 0.053 0.038 0.902 ----- RESID 9 (T): -9.926 ----- 0.121 -1.524 0.514 ----- RESID 10 (G): -0.415 ----- -0.402 -0.468 ----- ----- RESID 11 (K): 0.115 ----- -0.860 0.397 0.034 ----- RESID 12 (T): -1.581 ----- 0.330 -0.573 0.730 ----- RESID 13 (I): -0.102 ----- 1.459 -0.467 0.112 ----- RESID 14 (T): 3.905 ----- 0.024 2.082 -1.259 ----- RESID 15 (L): 1.892 ----- -2.168 -0.845 2.375 ----- RESID 16 (E): 1.266 ----- 0.466 -1.613 0.516 ----- RESID 17 (V): -3.738 ----- 1.313 -0.504 1.076 ----- RESID 18 (E): -1.703 ----- 0.117 0.942 0.879 ----- RESID 19 (P): ----- ----- 1.024 1.514 0.215 ----- RESID 20 (S): -2.984 ----- -1.138 -2.434 -1.558 ----- RESID 21 (D): 1.475 ----- 1.998 1.363 -1.541 ----- RESID 22 (T): -2.301 ----- -0.410 -0.699 0.006 ----- RESID 23 (I): -4.861 ----- 1.459 -2.512 -2.502 ----- RESID 24 (E): 3.566 ----- 0.082 -0.388 1.984 ----- RESID 25 (N): 3.348 ----- 2.752 -0.438 -2.223 ----- RESID 26 (V): 3.644 ----- -0.464 1.831 -0.012 ----- RESID 27 (K): 0.276 ----- 1.755 -0.761 2.987 ----- RESID 28 (A): 0.950 ----- 0.451 -0.192 0.185 ----- RESID 29 (K): -0.053 ----- 1.854 0.034 1.453 ----- RESID 30 (I): 3.149 ----- -0.070 2.003 -0.977 ----- RESID 31 (Q): 1.593 ----- 0.784 0.122 -0.308 ----- RESID 32 (D): 2.537 ----- -0.673 0.980 -1.996 ----- RESID 33 (K): 1.087 ----- 0.700 1.305 1.311 ----- RESID 34 (E): -3.715 ----- 2.504 -0.052 -1.262 ----- RESID 35 (G): -0.327 ----- 0.248 0.210 ----- ----- RESID 36 (I): -0.906 ----- 0.495 0.373 -0.499 ----- RESID 37 (P): ----- ----- 1.066 0.326 0.416 ----- RESID 38 (P): ----- ----- 0.480 0.869 1.220 ----- RESID 39 (D): 0.795 ----- 0.295 -0.791 -1.222 ----- RESID 40 (Q): 1.122 ----- 0.745 -0.286 -0.913 ----- RESID 41 (Q): 0.251 ----- 0.758 0.805 -0.178 ----- RESID 42 (R): 2.932 ----- -1.666 0.321 -1.585 ----- RESID 43 (L): 4.039 ----- 0.190 0.019 2.524 ----- RESID 44 (I): -0.093 ----- 2.540 -1.624 -0.402 ----- RESID 45 (F): -4.219 ----- -0.750 0.476 2.150 ----- RESID 46 (A): 4.981 ----- 0.455 -0.466 -0.165 ----- RESID 47 (G): -0.281 ----- -1.068 0.631 ----- ----- RESID 48 (K): -0.378 ----- -0.892 -0.687 -2.094 ----- RESID 49 (Q): -0.817 ----- 0.039 0.251 0.988 ----- RESID 50 (L): -2.810 ----- 0.270 -0.934 -1.587 ----- RESID 51 (E): 1.598 ----- 0.897 0.385 -0.809 ----- RESID 52 (D): 1.610 ----- -0.205 3.134 -0.787 ----- RESID 53 (G): -2.531 ----- 0.906 1.069 ----- ----- RESID 54 (R): 1.876 ----- -1.054 -1.732 1.157 ----- RESID 55 (T): -7.695 ----- 1.350 -3.869 4.127 ----- RESID 56 (L): -9.712 ----- 1.943 1.158 -2.222 ----- RESID 57 (S): -2.001 ----- 1.809 -1.052 -0.240 ----- RESID 58 (D): 4.385 ----- -1.014 1.487 -2.001 ----- RESID 59 (Y): -4.511 ----- 1.151 -0.801 2.228 ----- RESID 60 (N): 0.594 ----- -0.672 -0.562 0.261 ----- RESID 61 (I): -0.310 ----- -1.619 1.520 -0.410 ----- RESID 62 (Q): -0.334 ----- -2.043 -1.281 1.328 ----- RESID 63 (K): -2.314 ----- 0.926 0.798 2.327 ----- RESID 64 (E): 0.347 ----- 0.318 1.728 -0.326 ----- RESID 65 (S): -0.104 ----- -2.524 1.943 1.125 ----- RESID 66 (T): -0.755 ----- -1.433 -0.634 0.732 ----- RESID 67 (L): 0.056 ----- -0.474 -0.592 1.083 ----- RESID 68 (H): -3.278 ----- 1.284 0.367 -1.588 ----- RESID 69 (L): 1.077 ----- 0.852 1.188 -1.287 ----- RESID 70 (V): -11.485 ----- 0.916 -2.454 1.399 ----- RESID 71 (L): -7.722 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.579 ppm Count: 67 Average Difference: 0.772 +/- 3.521 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.206 ppm Count: 69 Average Difference: -0.306 +/- 1.175 ppm DATA CS_STAT_INFO CA RMS: 1.280 ppm Count: 69 Average Difference: 0.090 +/- 1.286 ppm DATA CS_STAT_INFO CB RMS: 1.429 ppm Count: 65 Average Difference: -0.063 +/- 1.439 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.995 124.995 119.486 5.509 RESID 2 (Q): C 175.129 175.129 175.040 0.089 RESID 2 (Q): CA 54.151 54.151 54.126 0.025 RESID 2 (Q): CB 31.512 31.512 33.042 -1.530 RESID 3 (I): N 115.187 115.187 119.428 -4.241 RESID 3 (I): C 172.341 172.341 174.156 -1.815 RESID 3 (I): CA 58.782 58.782 60.350 -1.568 RESID 3 (I): CB 41.724 41.724 41.707 0.017 RESID 4 (F): N 119.217 119.217 125.827 -6.610 RESID 4 (F): C 175.271 175.271 173.030 2.241 RESID 4 (F): CA 54.724 54.724 55.612 -0.888 RESID 4 (F): CB 41.420 41.420 42.584 -1.164 RESID 5 (V): N 120.981 120.981 125.863 -4.882 RESID 5 (V): C 175.475 175.475 173.548 1.927 RESID 5 (V): CA 59.985 59.985 60.730 -0.745 RESID 5 (V): CB 34.746 34.746 34.783 -0.037 RESID 6 (K): N 126.148 126.148 127.824 -1.676 RESID 6 (K): C 177.162 177.162 176.189 0.973 RESID 6 (K): CA 53.411 53.411 55.156 -1.745 RESID 6 (K): CB 33.816 33.816 34.074 -0.258 RESID 7 (T): N 112.835 112.835 119.109 -6.274 RESID 7 (T): C 177.658 177.658 175.950 1.708 RESID 7 (T): CA 60.275 60.275 60.569 -0.293 RESID 7 (T): CB 70.196 70.196 70.020 0.176 RESID 8 (L): N 119.266 119.266 122.364 -3.098 RESID 8 (L): C 177.371 177.371 176.693 0.678 RESID 8 (L): CA 57.281 57.281 57.073 0.208 RESID 8 (L): CB 42.393 42.393 42.143 0.250 RESID 9 (T): N 102.533 102.533 112.521 -9.988 RESID 9 (T): C 175.626 175.626 175.130 0.496 RESID 9 (T): CA 60.939 60.939 62.135 -1.196 RESID 9 (T): CB 69.319 69.319 68.722 0.598 RESID 10 (G): N 109.378 109.378 109.650 -0.272 RESID 10 (G): C 173.399 173.399 174.200 -0.801 RESID 10 (G): CA 44.919 44.919 45.491 -0.572 RESID 11 (K): N 122.170 122.170 122.743 -0.573 RESID 11 (K): C 175.345 175.345 176.036 -0.691 RESID 11 (K): CA 56.455 56.455 55.836 0.619 RESID 11 (K): CB 32.909 32.909 33.052 -0.143 RESID 12 (T): N 119.755 119.755 117.579 2.176 RESID 12 (T): C 174.369 174.369 174.308 0.061 RESID 12 (T): CA 62.752 62.752 61.582 1.170 RESID 12 (T): CB 69.600 69.600 69.461 0.139 RESID 13 (I): N 128.577 128.577 127.964 0.613 RESID 13 (I): C 175.206 175.206 173.950 1.256 RESID 13 (I): CA 59.786 59.786 60.034 -0.248 RESID 13 (I): CB 40.425 40.425 41.344 -0.919 RESID 14 (T): N 124.443 124.443 121.982 2.461 RESID 14 (T): C 174.021 174.021 173.966 0.055 RESID 14 (T): CA 62.575 62.575 60.292 2.283 RESID 14 (T): CB 69.456 69.456 70.319 -0.863 RESID 15 (L): N 125.201 125.201 124.428 0.773 RESID 15 (L): C 174.061 174.061 175.757 -1.696 RESID 15 (L): CA 52.527 52.527 53.623 -1.096 RESID 15 (L): CB 46.336 46.336 44.417 1.919 RESID 16 (E): N 123.386 123.386 122.697 0.689 RESID 16 (E): C 175.078 175.078 174.806 0.272 RESID 16 (E): CA 54.227 54.227 55.699 -1.472 RESID 16 (E): CB 30.420 30.420 29.654 0.766 RESID 17 (V): N 118.752 118.752 122.696 -3.944 RESID 17 (V): C 175.053 175.053 173.702 1.351 RESID 17 (V): CA 58.614 58.614 60.011 -1.397 RESID 17 (V): CB 36.538 36.538 35.041 1.497 RESID 18 (E): N 119.002 119.002 126.699 -7.697 RESID 18 (E): C 175.268 175.268 175.377 -0.109 RESID 18 (E): CA 54.699 54.699 54.626 0.073 RESID 18 (E): CB 29.855 29.855 28.304 1.551 RESID 19 (P): C 177.480 177.480 176.552 0.928 RESID 19 (P): CA 65.786 65.786 64.374 1.412 RESID 19 (P): CB 32.203 32.203 31.625 0.578 RESID 20 (S): N 108.760 108.760 111.633 -2.873 RESID 20 (S): C 173.331 173.331 174.108 -0.777 RESID 20 (S): CA 57.116 57.116 59.255 -2.139 RESID 20 (S): CB 61.298 61.298 63.177 -1.879 RESID 21 (D): N 122.289 122.289 119.665 2.624 RESID 21 (D): C 176.559 176.559 175.756 0.803 RESID 21 (D): CA 56.652 56.652 54.966 1.686 RESID 21 (D): CB 38.542 38.542 38.016 0.526 RESID 22 (T): N 106.584 106.584 108.913 -2.329 RESID 22 (T): C 176.291 176.291 176.410 -0.119 RESID 22 (T): CA 59.648 59.648 60.125 -0.477 RESID 22 (T): CB 70.782 70.782 70.715 0.067 RESID 23 (I): N 121.744 121.744 124.957 -3.213 RESID 23 (I): C 179.237 179.237 177.665 1.572 RESID 23 (I): CA 61.844 61.844 65.789 -3.945 RESID 23 (I): CB 33.283 33.283 36.864 -3.581 RESID 24 (E): N 123.433 123.433 119.496 3.937 RESID 24 (E): C 178.873 178.873 178.177 0.696 RESID 24 (E): CA 58.974 58.974 59.847 -0.873 RESID 24 (E): CB 30.615 30.615 29.147 1.468 RESID 25 (N): N 121.016 121.016 117.481 3.535 RESID 25 (N): C 180.408 180.408 177.729 2.679 RESID 25 (N): CA 55.296 55.296 55.888 -0.592 RESID 25 (N): CB 36.619 36.619 38.923 -2.304 RESID 26 (V): N 124.407 124.407 120.689 3.718 RESID 26 (V): C 177.380 177.380 177.611 -0.231 RESID 26 (V): CA 67.722 67.722 66.302 1.420 RESID 26 (V): CB 30.996 30.996 31.622 -0.626 RESID 27 (K): N 119.991 119.991 119.639 0.352 RESID 27 (K): C 180.822 180.822 178.582 2.240 RESID 27 (K): CA 58.952 58.952 59.800 -0.848 RESID 27 (K): CB 34.687 34.687 31.840 2.847 RESID 28 (A): N 122.173 122.173 121.343 0.830 RESID 28 (A): C 179.943 179.943 179.474 0.469 RESID 28 (A): CA 54.994 54.994 55.271 -0.277 RESID 28 (A): CB 18.446 18.446 18.241 0.205 RESID 29 (K): N 118.608 118.608 118.918 -0.310 RESID 29 (K): C 180.778 180.778 179.081 1.697 RESID 29 (K): CA 59.260 59.260 59.418 -0.158 RESID 29 (K): CB 33.897 33.897 32.317 1.580 RESID 30 (I): N 122.662 122.662 119.964 2.698 RESID 30 (I): C 177.453 177.453 178.095 -0.642 RESID 30 (I): CA 66.346 66.346 63.136 3.210 RESID 30 (I): CB 36.850 36.850 36.833 0.017 RESID 31 (Q): N 122.791 122.791 120.355 2.436 RESID 31 (Q): C 179.163 179.163 178.183 0.980 RESID 31 (Q): CA 59.483 59.483 58.658 0.825 RESID 31 (Q): CB 28.051 28.051 28.504 -0.453 RESID 32 (D): N 121.376 121.376 119.536 1.840 RESID 32 (D): C 177.594 177.594 178.328 -0.734 RESID 32 (D): CA 57.854 57.854 56.591 1.263 RESID 32 (D): CB 38.739 38.739 40.988 -2.249 RESID 33 (K): N 119.963 119.963 118.777 1.186 RESID 33 (K): C 178.061 178.061 177.454 0.607 RESID 33 (K): CA 59.494 59.494 58.096 1.397 RESID 33 (K): CB 34.403 34.403 32.909 1.494 RESID 34 (E): N 112.029 112.029 115.900 -3.871 RESID 34 (E): C 177.386 177.386 174.993 2.393 RESID 34 (E): CA 55.006 55.006 54.893 0.113 RESID 34 (E): CB 33.307 33.307 34.122 -0.815 RESID 35 (G): N 109.223 109.223 108.758 0.465 RESID 35 (G): C 173.934 173.934 173.591 0.343 RESID 35 (G): CA 45.964 45.964 45.785 0.179 RESID 36 (I): N 119.661 119.661 126.032 -6.371 RESID 36 (I): C 173.453 173.453 173.108 0.345 RESID 36 (I): CA 57.734 57.734 57.203 0.531 RESID 36 (I): CB 40.420 40.420 41.752 -1.332 RESID 37 (P): C 176.699 176.699 175.994 0.705 RESID 37 (P): CA 61.756 61.756 61.221 0.535 RESID 37 (P): CB 32.060 32.060 31.472 0.588 RESID 38 (P): C 178.414 178.414 178.158 0.256 RESID 38 (P): CA 66.435 66.435 65.375 1.060 RESID 38 (P): CB 33.006 33.006 31.611 1.395 RESID 39 (D): N 114.957 114.957 117.268 -2.311 RESID 39 (D): C 177.285 177.285 177.163 0.122 RESID 39 (D): CA 55.350 55.350 56.336 -0.986 RESID 39 (D): CB 38.299 38.299 39.662 -1.363 RESID 40 (Q): N 117.762 117.762 116.196 1.566 RESID 40 (Q): C 175.906 175.906 174.837 1.069 RESID 40 (Q): CA 55.230 55.230 55.555 -0.325 RESID 40 (Q): CB 29.502 29.502 29.694 -0.192 RESID 41 (Q): N 120.681 120.681 119.935 0.746 RESID 41 (Q): C 174.686 174.686 174.926 -0.240 RESID 41 (Q): CA 55.891 55.891 54.663 1.228 RESID 41 (Q): CB 30.670 30.670 29.608 1.062 RESID 42 (R): N 125.708 125.708 122.181 3.527 RESID 42 (R): C 173.531 173.531 174.628 -1.097 RESID 42 (R): CA 55.148 55.148 54.698 0.450 RESID 42 (R): CB 30.753 30.753 32.233 -1.480 RESID 43 (L): N 126.959 126.959 120.986 5.973 RESID 43 (L): C 175.631 175.631 175.886 -0.255 RESID 43 (L): CA 53.257 53.257 53.307 -0.050 RESID 43 (L): CB 47.381 47.381 45.231 2.150 RESID 44 (I): N 119.272 119.272 118.057 1.215 RESID 44 (I): C 176.098 176.098 174.408 1.690 RESID 44 (I): CA 58.211 58.211 60.434 -2.224 RESID 44 (I): CB 41.466 41.466 41.987 -0.521 RESID 45 (F): N 123.683 123.683 126.610 -2.927 RESID 45 (F): C 173.634 173.634 174.476 -0.842 RESID 45 (F): CA 56.424 56.424 56.850 -0.426 RESID 45 (F): CB 44.327 44.327 42.737 1.590 RESID 46 (A): N 135.683 135.683 129.948 5.735 RESID 46 (A): C 177.303 177.303 177.348 -0.045 RESID 46 (A): CA 52.154 52.154 52.578 -0.423 RESID 46 (A): CB 16.523 16.523 16.874 -0.351 RESID 47 (G): N 103.653 103.653 103.403 0.250 RESID 47 (G): C 173.479 173.479 174.723 -1.244 RESID 47 (G): CA 45.566 45.566 45.111 0.455 RESID 48 (K): N 122.542 122.542 124.434 -1.892 RESID 48 (K): C 174.995 174.995 176.060 -1.065 RESID 48 (K): CA 55.336 55.336 55.487 -0.151 RESID 48 (K): CB 31.402 31.402 33.138 -1.736 RESID 49 (Q): N 123.910 123.910 125.116 -1.206 RESID 49 (Q): C 175.717 175.717 175.297 0.420 RESID 49 (Q): CA 55.930 55.930 55.581 0.349 RESID 49 (Q): CB 30.277 30.277 29.172 1.105 RESID 50 (L): N 123.942 123.942 127.036 -3.094 RESID 50 (L): C 176.418 176.418 176.733 -0.315 RESID 50 (L): CA 54.097 54.097 54.803 -0.706 RESID 50 (L): CB 41.271 41.271 41.536 -0.265 RESID 51 (E): N 123.530 123.530 126.154 -2.624 RESID 51 (E): C 177.113 177.113 176.642 0.471 RESID 51 (E): CA 55.885 55.885 56.357 -0.472 RESID 51 (E): CB 29.933 29.933 30.319 -0.386 RESID 52 (D): N 118.613 118.613 118.836 -0.223 RESID 52 (D): C 175.901 175.901 175.897 0.004 RESID 52 (D): CA 57.657 57.657 55.729 1.928 RESID 52 (D): CB 39.653 39.653 40.412 -0.759 RESID 53 (G): N 100.907 100.907 104.426 -3.519 RESID 53 (G): C 174.864 174.864 173.674 1.190 RESID 53 (G): CA 45.569 45.569 44.428 1.141 RESID 54 (R): N 120.839 120.839 119.592 1.247 RESID 54 (R): C 175.028 175.028 176.122 -1.094 RESID 54 (R): CA 53.399 53.399 55.883 -2.483 RESID 54 (R): CB 32.641 32.641 31.514 1.127 RESID 55 (T): N 107.625 107.625 116.671 -9.046 RESID 55 (T): C 176.443 176.443 175.624 0.819 RESID 55 (T): CA 59.622 59.622 63.977 -4.355 RESID 55 (T): CB 73.519 73.519 69.742 3.777 RESID 56 (L): N 117.418 117.418 127.868 -10.450 RESID 56 (L): C 180.338 180.338 178.817 1.521 RESID 56 (L): CA 58.330 58.330 56.961 1.369 RESID 56 (L): CB 39.711 39.711 41.209 -1.498 RESID 57 (S): N 112.187 112.187 114.390 -2.203 RESID 57 (S): C 178.403 178.403 176.164 2.239 RESID 57 (S): CA 60.751 60.751 61.405 -0.654 RESID 57 (S): CB 62.656 62.656 63.072 -0.416 RESID 58 (D): N 125.051 125.051 118.773 6.278 RESID 58 (D): C 176.085 176.085 177.017 -0.932 RESID 58 (D): CA 57.592 57.592 55.841 1.751 RESID 58 (D): CB 38.834 38.834 40.751 -1.917 RESID 59 (Y): N 113.039 113.039 117.091 -4.052 RESID 59 (Y): C 175.980 175.980 175.011 0.969 RESID 59 (Y): CA 57.117 57.117 59.115 -1.998 RESID 59 (Y): CB 40.451 40.451 38.947 1.504 RESID 60 (N): N 117.395 117.395 115.852 1.543 RESID 60 (N): C 174.090 174.090 174.745 -0.655 RESID 60 (N): CA 53.685 53.685 53.499 0.186 RESID 60 (N): CB 37.668 37.668 37.629 0.039 RESID 61 (I): N 118.676 118.676 118.623 0.053 RESID 61 (I): C 174.143 174.143 176.215 -2.072 RESID 61 (I): CA 62.910 62.910 61.752 1.158 RESID 61 (I): CB 36.447 36.447 37.224 -0.777 RESID 62 (Q): N 125.804 125.804 126.442 -0.638 RESID 62 (Q): C 175.238 175.238 176.348 -1.110 RESID 62 (Q): CA 53.591 53.591 53.963 -0.372 RESID 62 (Q): CB 32.176 32.176 29.835 2.341 RESID 63 (K): N 119.391 119.391 120.895 -1.504 RESID 63 (K): C 176.583 176.583 175.835 0.748 RESID 63 (K): CA 58.439 58.439 57.926 0.513 RESID 63 (K): CB 32.841 32.841 30.614 2.227 RESID 64 (E): N 114.930 114.930 113.490 1.440 RESID 64 (E): C 174.910 174.910 175.395 -0.485 RESID 64 (E): CA 58.210 58.210 56.595 1.615 RESID 64 (E): CB 26.087 26.087 27.705 -1.618 RESID 65 (S): N 115.678 115.678 114.543 1.135 RESID 65 (S): C 171.997 171.997 174.475 -2.478 RESID 65 (S): CA 61.259 61.259 59.065 2.194 RESID 65 (S): CB 65.081 65.081 64.076 1.005 RESID 66 (T): N 118.225 118.225 116.443 1.782 RESID 66 (T): C 172.934 172.934 174.274 -1.340 RESID 66 (T): CA 62.542 62.542 60.697 1.845 RESID 66 (T): CB 69.996 69.996 69.166 0.830 RESID 67 (L): N 128.926 128.926 129.554 -0.628 RESID 67 (L): C 175.489 175.489 176.269 -0.780 RESID 67 (L): CA 53.446 53.446 53.193 0.253 RESID 67 (L): CB 44.469 44.469 43.184 1.285 RESID 68 (H): N 117.795 117.795 120.753 -2.958 RESID 68 (H): C 175.598 175.598 174.398 1.200 RESID 68 (H): CA 54.470 54.470 56.117 -1.647 RESID 68 (H): CB 30.406 30.406 30.925 -0.519 RESID 69 (L): N 125.977 125.977 123.165 2.812 RESID 69 (L): C 176.381 176.381 175.561 0.820 RESID 69 (L): CA 55.244 55.244 53.552 1.692 RESID 69 (L): CB 41.876 41.876 44.624 -2.748 RESID 70 (V): N 112.216 112.216 119.761 -7.545 RESID 70 (V): C 176.198 176.198 174.497 1.701 RESID 70 (V): CA 58.852 58.852 61.403 -2.551 RESID 70 (V): CB 36.273 36.273 34.567 1.706 RESID 71 (L): N 119.738 119.738 120.564 -0.826 N HA C CA CB H RESID 3 (I): -4.241 ----- -1.815 -1.568 0.017 ----- RESID 4 (F): -6.610 ----- 2.241 -0.888 -1.164 ----- RESID 5 (V): -4.882 ----- 1.927 -0.745 -0.037 ----- RESID 6 (K): -1.676 ----- 0.973 -1.745 -0.258 ----- RESID 7 (T): -6.274 ----- 1.708 -0.293 0.176 ----- RESID 8 (L): -3.098 ----- 0.678 0.208 0.250 ----- RESID 9 (T): -9.988 ----- 0.496 -1.196 0.598 ----- RESID 10 (G): -0.272 ----- -0.801 -0.572 ----- ----- RESID 11 (K): -0.573 ----- -0.691 0.619 -0.143 ----- RESID 12 (T): 2.176 ----- 0.061 1.170 0.139 ----- RESID 13 (I): 0.613 ----- 1.256 -0.248 -0.919 ----- RESID 14 (T): 2.461 ----- 0.055 2.283 -0.863 ----- RESID 15 (L): 0.773 ----- -1.696 -1.096 1.919 ----- RESID 16 (E): 0.689 ----- 0.272 -1.472 0.766 ----- RESID 17 (V): -3.944 ----- 1.351 -1.397 1.497 ----- RESID 18 (E): -7.697 ----- -0.109 0.073 1.551 ----- RESID 19 (P): ----- ----- 0.928 1.412 0.578 ----- RESID 20 (S): -2.873 ----- -0.777 -2.139 -1.879 ----- RESID 21 (D): 2.624 ----- 0.803 1.686 0.526 ----- RESID 22 (T): -2.329 ----- -0.119 -0.477 0.067 ----- RESID 23 (I): -3.213 ----- 1.572 -3.945 -3.581 ----- RESID 24 (E): 3.937 ----- 0.696 -0.873 1.468 ----- RESID 25 (N): 3.535 ----- 2.679 -0.592 -2.304 ----- RESID 26 (V): 3.718 ----- -0.231 1.420 -0.626 ----- RESID 27 (K): 0.352 ----- 2.240 -0.848 2.847 ----- RESID 28 (A): 0.830 ----- 0.469 -0.277 0.205 ----- RESID 29 (K): -0.310 ----- 1.697 -0.158 1.580 ----- RESID 30 (I): 2.698 ----- -0.642 3.210 0.017 ----- RESID 31 (Q): 2.436 ----- 0.980 0.825 -0.453 ----- RESID 32 (D): 1.840 ----- -0.734 1.263 -2.249 ----- RESID 33 (K): 1.186 ----- 0.607 1.397 1.494 ----- RESID 34 (E): -3.871 ----- 2.393 0.113 -0.815 ----- RESID 35 (G): 0.465 ----- 0.343 0.179 ----- ----- RESID 36 (I): -6.371 ----- 0.345 0.531 -1.332 ----- RESID 37 (P): ----- ----- 0.705 0.535 0.588 ----- RESID 38 (P): ----- ----- 0.256 1.060 1.395 ----- RESID 39 (D): -2.311 ----- 0.122 -0.986 -1.363 ----- RESID 40 (Q): 1.566 ----- 1.069 -0.325 -0.192 ----- RESID 41 (Q): 0.746 ----- -0.240 1.228 1.062 ----- RESID 42 (R): 3.527 ----- -1.097 0.450 -1.480 ----- RESID 43 (L): 5.973 ----- -0.255 -0.050 2.150 ----- RESID 44 (I): 1.215 ----- 1.690 -2.224 -0.521 ----- RESID 45 (F): -2.927 ----- -0.842 -0.426 1.590 ----- RESID 46 (A): 5.735 ----- -0.045 -0.423 -0.351 ----- RESID 47 (G): 0.250 ----- -1.244 0.455 ----- ----- RESID 48 (K): -1.892 ----- -1.065 -0.151 -1.736 ----- RESID 49 (Q): -1.206 ----- 0.420 0.349 1.105 ----- RESID 50 (L): -3.094 ----- -0.315 -0.706 -0.265 ----- RESID 51 (E): -2.624 ----- 0.471 -0.472 -0.386 ----- RESID 52 (D): -0.223 ----- 0.004 1.928 -0.759 ----- RESID 53 (G): -3.519 ----- 1.190 1.141 ----- ----- RESID 54 (R): 1.247 ----- -1.094 -2.483 1.127 ----- RESID 55 (T): -9.046 ----- 0.819 -4.355 3.777 ----- RESID 56 (L): -10.450 ----- 1.521 1.369 -1.498 ----- RESID 57 (S): -2.203 ----- 2.239 -0.654 -0.416 ----- RESID 58 (D): 6.278 ----- -0.932 1.751 -1.917 ----- RESID 59 (Y): -4.052 ----- 0.969 -1.998 1.504 ----- RESID 60 (N): 1.543 ----- -0.655 0.186 0.039 ----- RESID 61 (I): 0.053 ----- -2.072 1.158 -0.777 ----- RESID 62 (Q): -0.638 ----- -1.110 -0.372 2.341 ----- RESID 63 (K): -1.504 ----- 0.748 0.513 2.227 ----- RESID 64 (E): 1.440 ----- -0.485 1.615 -1.618 ----- RESID 65 (S): 1.135 ----- -2.478 2.194 1.005 ----- RESID 66 (T): 1.782 ----- -1.340 1.845 0.830 ----- RESID 67 (L): -0.628 ----- -0.780 0.253 1.285 ----- RESID 68 (H): -2.958 ----- 1.200 -1.647 -0.519 ----- RESID 69 (L): 2.812 ----- 0.820 1.692 -2.748 ----- RESID 70 (V): -7.545 ----- 1.701 -2.551 1.706 ----- RESID 71 (L): -0.826 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.815 ppm Count: 67 Average Difference: 0.817 +/- 3.755 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.175 ppm Count: 69 Average Difference: -0.277 +/- 1.150 ppm DATA CS_STAT_INFO CA RMS: 1.424 ppm Count: 69 Average Difference: 0.061 +/- 1.433 ppm DATA CS_STAT_INFO CB RMS: 1.424 ppm Count: 65 Average Difference: -0.073 +/- 1.434 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.995 124.995 117.823 7.172 RESID 2 (Q): C 175.129 175.129 174.608 0.521 RESID 2 (Q): CA 54.151 54.151 54.880 -0.729 RESID 2 (Q): CB 31.512 31.512 33.002 -1.490 RESID 3 (I): N 115.187 115.187 118.992 -3.805 RESID 3 (I): C 172.341 172.341 174.089 -1.748 RESID 3 (I): CA 58.782 58.782 60.244 -1.462 RESID 3 (I): CB 41.724 41.724 42.246 -0.522 RESID 4 (F): N 119.217 119.217 125.354 -6.137 RESID 4 (F): C 175.271 175.271 173.349 1.922 RESID 4 (F): CA 54.724 54.724 54.958 -0.234 RESID 4 (F): CB 41.420 41.420 42.644 -1.224 RESID 5 (V): N 120.981 120.981 125.593 -4.612 RESID 5 (V): C 175.475 175.475 173.555 1.920 RESID 5 (V): CA 59.985 59.985 60.798 -0.813 RESID 5 (V): CB 34.746 34.746 35.609 -0.863 RESID 6 (K): N 126.148 126.148 125.487 0.661 RESID 6 (K): C 177.162 177.162 176.329 0.833 RESID 6 (K): CA 53.411 53.411 54.921 -1.510 RESID 6 (K): CB 33.816 33.816 33.003 0.813 RESID 7 (T): N 112.835 112.835 117.574 -4.739 RESID 7 (T): C 177.658 177.658 176.331 1.327 RESID 7 (T): CA 60.275 60.275 60.697 -0.421 RESID 7 (T): CB 70.196 70.196 70.260 -0.064 RESID 8 (L): N 119.266 119.266 121.958 -2.692 RESID 8 (L): C 177.371 177.371 177.894 -0.523 RESID 8 (L): CA 57.281 57.281 57.233 0.048 RESID 8 (L): CB 42.393 42.393 41.644 0.749 RESID 9 (T): N 102.533 102.533 111.986 -9.453 RESID 9 (T): C 175.626 175.626 175.502 0.124 RESID 9 (T): CA 60.939 60.939 62.738 -1.799 RESID 9 (T): CB 69.319 69.319 68.915 0.404 RESID 10 (G): N 109.378 109.378 110.413 -1.035 RESID 10 (G): C 173.399 173.399 174.161 -0.762 RESID 10 (G): CA 44.919 44.919 45.164 -0.245 RESID 11 (K): N 122.170 122.170 121.517 0.653 RESID 11 (K): C 175.345 175.345 176.136 -0.791 RESID 11 (K): CA 56.455 56.455 55.846 0.610 RESID 11 (K): CB 32.909 32.909 33.096 -0.187 RESID 12 (T): N 119.755 119.755 118.770 0.985 RESID 12 (T): C 174.369 174.369 174.321 0.048 RESID 12 (T): CA 62.752 62.752 62.727 0.025 RESID 12 (T): CB 69.600 69.600 69.266 0.334 RESID 13 (I): N 128.577 128.577 129.526 -0.949 RESID 13 (I): C 175.206 175.206 173.889 1.317 RESID 13 (I): CA 59.786 59.786 60.069 -0.283 RESID 13 (I): CB 40.425 40.425 39.972 0.453 RESID 14 (T): N 124.443 124.443 124.366 0.077 RESID 14 (T): C 174.021 174.021 173.756 0.265 RESID 14 (T): CA 62.575 62.575 60.805 1.770 RESID 14 (T): CB 69.456 69.456 70.469 -1.013 RESID 15 (L): N 125.201 125.201 124.376 0.825 RESID 15 (L): C 174.061 174.061 175.799 -1.738 RESID 15 (L): CA 52.527 52.527 53.355 -0.828 RESID 15 (L): CB 46.336 46.336 44.091 2.245 RESID 16 (E): N 123.386 123.386 123.083 0.303 RESID 16 (E): C 175.078 175.078 174.897 0.181 RESID 16 (E): CA 54.227 54.227 56.319 -2.092 RESID 16 (E): CB 30.420 30.420 30.063 0.357 RESID 17 (V): N 118.752 118.752 123.780 -5.028 RESID 17 (V): C 175.053 175.053 174.053 1.000 RESID 17 (V): CA 58.614 58.614 59.503 -0.889 RESID 17 (V): CB 36.538 36.538 35.803 0.735 RESID 18 (E): N 119.002 119.002 121.466 -2.464 RESID 18 (E): C 175.268 175.268 175.388 -0.120 RESID 18 (E): CA 54.699 54.699 53.707 0.992 RESID 18 (E): CB 29.855 29.855 29.318 0.537 RESID 19 (P): C 177.480 177.480 176.875 0.605 RESID 19 (P): CA 65.786 65.786 64.171 1.615 RESID 19 (P): CB 32.203 32.203 32.258 -0.055 RESID 20 (S): N 108.760 108.760 112.064 -3.304 RESID 20 (S): C 173.331 173.331 174.334 -1.003 RESID 20 (S): CA 57.116 57.116 59.322 -2.206 RESID 20 (S): CB 61.298 61.298 63.574 -2.276 RESID 21 (D): N 122.289 122.289 121.743 0.546 RESID 21 (D): C 176.559 176.559 175.472 1.087 RESID 21 (D): CA 56.652 56.652 55.580 1.072 RESID 21 (D): CB 38.542 38.542 39.353 -0.811 RESID 22 (T): N 106.584 106.584 110.015 -3.431 RESID 22 (T): C 176.291 176.291 176.234 0.057 RESID 22 (T): CA 59.648 59.648 60.767 -1.119 RESID 22 (T): CB 70.782 70.782 70.122 0.660 RESID 23 (I): N 121.744 121.744 125.582 -3.838 RESID 23 (I): C 179.237 179.237 177.596 1.641 RESID 23 (I): CA 61.844 61.844 66.176 -4.332 RESID 23 (I): CB 33.283 33.283 36.926 -3.643 RESID 24 (E): N 123.433 123.433 119.303 4.130 RESID 24 (E): C 178.873 178.873 178.290 0.583 RESID 24 (E): CA 58.974 58.974 59.620 -0.646 RESID 24 (E): CB 30.615 30.615 28.296 2.319 RESID 25 (N): N 121.016 121.016 116.769 4.247 RESID 25 (N): C 180.408 180.408 176.850 3.558 RESID 25 (N): CA 55.296 55.296 55.467 -0.171 RESID 25 (N): CB 36.619 36.619 38.689 -2.070 RESID 26 (V): N 124.407 124.407 120.028 4.379 RESID 26 (V): C 177.380 177.380 177.744 -0.364 RESID 26 (V): CA 67.722 67.722 66.668 1.054 RESID 26 (V): CB 30.996 30.996 31.644 -0.648 RESID 27 (K): N 119.991 119.991 120.154 -0.163 RESID 27 (K): C 180.822 180.822 178.179 2.643 RESID 27 (K): CA 58.952 58.952 59.965 -1.013 RESID 27 (K): CB 34.687 34.687 32.048 2.639 RESID 28 (A): N 122.173 122.173 120.225 1.948 RESID 28 (A): C 179.943 179.943 179.150 0.793 RESID 28 (A): CA 54.994 54.994 55.205 -0.211 RESID 28 (A): CB 18.446 18.446 18.460 -0.015 RESID 29 (K): N 118.608 118.608 119.317 -0.709 RESID 29 (K): C 180.778 180.778 178.879 1.899 RESID 29 (K): CA 59.260 59.260 59.239 0.021 RESID 29 (K): CB 33.897 33.897 32.483 1.414 RESID 30 (I): N 122.662 122.662 119.743 2.919 RESID 30 (I): C 177.453 177.453 178.008 -0.555 RESID 30 (I): CA 66.346 66.346 63.556 2.791 RESID 30 (I): CB 36.850 36.850 36.888 -0.038 RESID 31 (Q): N 122.791 122.791 119.670 3.121 RESID 31 (Q): C 179.163 179.163 178.297 0.866 RESID 31 (Q): CA 59.483 59.483 58.740 0.743 RESID 31 (Q): CB 28.051 28.051 28.626 -0.575 RESID 32 (D): N 121.376 121.376 120.136 1.240 RESID 32 (D): C 177.594 177.594 178.412 -0.818 RESID 32 (D): CA 57.854 57.854 56.720 1.134 RESID 32 (D): CB 38.739 38.739 40.875 -2.136 RESID 33 (K): N 119.963 119.963 119.030 0.933 RESID 33 (K): C 178.061 178.061 177.389 0.672 RESID 33 (K): CA 59.494 59.494 58.456 1.038 RESID 33 (K): CB 34.403 34.403 33.084 1.319 RESID 34 (E): N 112.029 112.029 115.847 -3.818 RESID 34 (E): C 177.386 177.386 174.961 2.425 RESID 34 (E): CA 55.006 55.006 55.013 -0.007 RESID 34 (E): CB 33.307 33.307 34.058 -0.751 RESID 35 (G): N 109.223 109.223 109.824 -0.601 RESID 35 (G): C 173.934 173.934 173.968 -0.034 RESID 35 (G): CA 45.964 45.964 45.544 0.420 RESID 36 (I): N 119.661 119.661 119.770 -0.109 RESID 36 (I): C 173.453 173.453 173.049 0.404 RESID 36 (I): CA 57.734 57.734 57.490 0.244 RESID 36 (I): CB 40.420 40.420 40.737 -0.317 RESID 37 (P): C 176.699 176.699 176.223 0.476 RESID 37 (P): CA 61.756 61.756 61.843 -0.087 RESID 37 (P): CB 32.060 32.060 30.927 1.133 RESID 38 (P): C 178.414 178.414 178.062 0.352 RESID 38 (P): CA 66.435 66.435 65.257 1.178 RESID 38 (P): CB 33.006 33.006 31.730 1.276 RESID 39 (D): N 114.957 114.957 114.761 0.196 RESID 39 (D): C 177.285 177.285 176.761 0.524 RESID 39 (D): CA 55.350 55.350 55.981 -0.631 RESID 39 (D): CB 38.299 38.299 39.420 -1.121 RESID 40 (Q): N 117.762 117.762 115.955 1.807 RESID 40 (Q): C 175.906 175.906 175.984 -0.078 RESID 40 (Q): CA 55.230 55.230 55.535 -0.305 RESID 40 (Q): CB 29.502 29.502 30.320 -0.818 RESID 41 (Q): N 120.681 120.681 119.989 0.692 RESID 41 (Q): C 174.686 174.686 175.213 -0.527 RESID 41 (Q): CA 55.891 55.891 55.353 0.538 RESID 41 (Q): CB 30.670 30.670 28.980 1.690 RESID 42 (R): N 125.708 125.708 123.133 2.575 RESID 42 (R): C 173.531 173.531 174.742 -1.211 RESID 42 (R): CA 55.148 55.148 55.123 0.025 RESID 42 (R): CB 30.753 30.753 32.191 -1.438 RESID 43 (L): N 126.959 126.959 120.124 6.835 RESID 43 (L): C 175.631 175.631 175.531 0.100 RESID 43 (L): CA 53.257 53.257 53.305 -0.048 RESID 43 (L): CB 47.381 47.381 45.072 2.309 RESID 44 (I): N 119.272 119.272 118.702 0.570 RESID 44 (I): C 176.098 176.098 174.221 1.877 RESID 44 (I): CA 58.211 58.211 60.263 -2.052 RESID 44 (I): CB 41.466 41.466 42.577 -1.111 RESID 45 (F): N 123.683 123.683 126.681 -2.998 RESID 45 (F): C 173.634 173.634 174.686 -1.052 RESID 45 (F): CA 56.424 56.424 56.013 0.411 RESID 45 (F): CB 44.327 44.327 42.096 2.232 RESID 46 (A): N 135.683 135.683 129.893 5.790 RESID 46 (A): C 177.303 177.303 177.138 0.165 RESID 46 (A): CA 52.154 52.154 52.600 -0.446 RESID 46 (A): CB 16.523 16.523 16.028 0.495 RESID 47 (G): N 103.653 103.653 103.140 0.513 RESID 47 (G): C 173.479 173.479 174.869 -1.390 RESID 47 (G): CA 45.566 45.566 45.148 0.418 RESID 48 (K): N 122.542 122.542 124.578 -2.036 RESID 48 (K): C 174.995 174.995 176.068 -1.073 RESID 48 (K): CA 55.336 55.336 55.804 -0.468 RESID 48 (K): CB 31.402 31.402 32.906 -1.504 RESID 49 (Q): N 123.910 123.910 124.343 -0.433 RESID 49 (Q): C 175.717 175.717 175.003 0.714 RESID 49 (Q): CA 55.930 55.930 55.478 0.452 RESID 49 (Q): CB 30.277 30.277 29.090 1.187 RESID 50 (L): N 123.942 123.942 128.119 -4.177 RESID 50 (L): C 176.418 176.418 176.513 -0.095 RESID 50 (L): CA 54.097 54.097 55.163 -1.066 RESID 50 (L): CB 41.271 41.271 41.703 -0.432 RESID 51 (E): N 123.530 123.530 124.412 -0.882 RESID 51 (E): C 177.113 177.113 176.208 0.905 RESID 51 (E): CA 55.885 55.885 55.640 0.245 RESID 51 (E): CB 29.933 29.933 30.314 -0.381 RESID 52 (D): N 118.613 118.613 119.125 -0.512 RESID 52 (D): C 175.901 175.901 176.225 -0.324 RESID 52 (D): CA 57.657 57.657 55.228 2.429 RESID 52 (D): CB 39.653 39.653 40.259 -0.606 RESID 53 (G): N 100.907 100.907 104.341 -3.434 RESID 53 (G): C 174.864 174.864 173.695 1.169 RESID 53 (G): CA 45.569 45.569 44.491 1.078 RESID 54 (R): N 120.839 120.839 119.375 1.464 RESID 54 (R): C 175.028 175.028 176.090 -1.062 RESID 54 (R): CA 53.399 53.399 55.494 -2.095 RESID 54 (R): CB 32.641 32.641 31.192 1.448 RESID 55 (T): N 107.625 107.625 117.172 -9.547 RESID 55 (T): C 176.443 176.443 174.831 1.612 RESID 55 (T): CA 59.622 59.622 63.897 -4.275 RESID 55 (T): CB 73.519 73.519 69.376 4.143 RESID 56 (L): N 117.418 117.418 127.599 -10.181 RESID 56 (L): C 180.338 180.338 178.589 1.749 RESID 56 (L): CA 58.330 58.330 56.745 1.585 RESID 56 (L): CB 39.711 39.711 41.850 -2.139 RESID 57 (S): N 112.187 112.187 114.944 -2.757 RESID 57 (S): C 178.403 178.403 176.016 2.387 RESID 57 (S): CA 60.751 60.751 61.255 -0.504 RESID 57 (S): CB 62.656 62.656 62.759 -0.103 RESID 58 (D): N 125.051 125.051 118.589 6.462 RESID 58 (D): C 176.085 176.085 176.880 -0.795 RESID 58 (D): CA 57.592 57.592 55.983 1.609 RESID 58 (D): CB 38.834 38.834 40.773 -1.939 RESID 59 (Y): N 113.039 113.039 116.375 -3.336 RESID 59 (Y): C 175.980 175.980 175.052 0.928 RESID 59 (Y): CA 57.117 57.117 58.921 -1.804 RESID 59 (Y): CB 40.451 40.451 38.689 1.762 RESID 60 (N): N 117.395 117.395 115.903 1.492 RESID 60 (N): C 174.090 174.090 174.726 -0.636 RESID 60 (N): CA 53.685 53.685 53.599 0.086 RESID 60 (N): CB 37.668 37.668 37.615 0.053 RESID 61 (I): N 118.676 118.676 118.405 0.271 RESID 61 (I): C 174.143 174.143 175.807 -1.664 RESID 61 (I): CA 62.910 62.910 61.278 1.632 RESID 61 (I): CB 36.447 36.447 37.582 -1.135 RESID 62 (Q): N 125.804 125.804 126.392 -0.588 RESID 62 (Q): C 175.238 175.238 176.320 -1.082 RESID 62 (Q): CA 53.591 53.591 54.789 -1.198 RESID 62 (Q): CB 32.176 32.176 29.566 2.610 RESID 63 (K): N 119.391 119.391 118.938 0.453 RESID 63 (K): C 176.583 176.583 175.635 0.948 RESID 63 (K): CA 58.439 58.439 57.666 0.773 RESID 63 (K): CB 32.841 32.841 30.325 2.516 RESID 64 (E): N 114.930 114.930 113.707 1.223 RESID 64 (E): C 174.910 174.910 175.131 -0.221 RESID 64 (E): CA 58.210 58.210 56.668 1.542 RESID 64 (E): CB 26.087 26.087 27.142 -1.055 RESID 65 (S): N 115.678 115.678 115.796 -0.118 RESID 65 (S): C 171.997 171.997 174.459 -2.462 RESID 65 (S): CA 61.259 61.259 59.621 1.637 RESID 65 (S): CB 65.081 65.081 64.620 0.461 RESID 66 (T): N 118.225 118.225 114.300 3.925 RESID 66 (T): C 172.934 172.934 174.395 -1.461 RESID 66 (T): CA 62.542 62.542 61.200 1.343 RESID 66 (T): CB 69.996 69.996 69.406 0.590 RESID 67 (L): N 128.926 128.926 125.799 3.127 RESID 67 (L): C 175.489 175.489 176.537 -1.048 RESID 67 (L): CA 53.446 53.446 53.558 -0.112 RESID 67 (L): CB 44.469 44.469 43.306 1.163 RESID 68 (H): N 117.795 117.795 121.724 -3.929 RESID 68 (H): C 175.598 175.598 174.161 1.437 RESID 68 (H): CA 54.470 54.470 56.651 -2.180 RESID 68 (H): CB 30.406 30.406 30.900 -0.494 RESID 69 (L): N 125.977 125.977 124.211 1.766 RESID 69 (L): C 176.381 176.381 175.708 0.673 RESID 69 (L): CA 55.244 55.244 53.840 1.403 RESID 69 (L): CB 41.876 41.876 44.530 -2.654 RESID 70 (V): N 112.216 112.216 118.736 -6.520 RESID 70 (V): C 176.198 176.198 175.535 0.663 RESID 70 (V): CA 58.852 58.852 61.190 -2.338 RESID 70 (V): CB 36.273 36.273 32.751 3.522 RESID 71 (L): N 119.738 119.738 122.045 -2.307 N HA C CA CB H RESID 3 (I): -3.805 ----- -1.748 -1.462 -0.522 ----- RESID 4 (F): -6.137 ----- 1.922 -0.234 -1.224 ----- RESID 5 (V): -4.612 ----- 1.920 -0.813 -0.863 ----- RESID 6 (K): 0.661 ----- 0.833 -1.510 0.813 ----- RESID 7 (T): -4.739 ----- 1.327 -0.421 -0.064 ----- RESID 8 (L): -2.692 ----- -0.523 0.048 0.749 ----- RESID 9 (T): -9.453 ----- 0.124 -1.799 0.404 ----- RESID 10 (G): -1.035 ----- -0.762 -0.245 ----- ----- RESID 11 (K): 0.653 ----- -0.791 0.610 -0.187 ----- RESID 12 (T): 0.985 ----- 0.048 0.025 0.334 ----- RESID 13 (I): -0.949 ----- 1.317 -0.283 0.453 ----- RESID 14 (T): 0.077 ----- 0.265 1.770 -1.013 ----- RESID 15 (L): 0.825 ----- -1.738 -0.828 2.245 ----- RESID 16 (E): 0.303 ----- 0.181 -2.092 0.357 ----- RESID 17 (V): -5.028 ----- 1.000 -0.889 0.735 ----- RESID 18 (E): -2.464 ----- -0.120 0.992 0.537 ----- RESID 19 (P): ----- ----- 0.605 1.615 -0.055 ----- RESID 20 (S): -3.304 ----- -1.003 -2.206 -2.276 ----- RESID 21 (D): 0.546 ----- 1.087 1.072 -0.811 ----- RESID 22 (T): -3.431 ----- 0.057 -1.119 0.660 ----- RESID 23 (I): -3.838 ----- 1.641 -4.332 -3.643 ----- RESID 24 (E): 4.130 ----- 0.583 -0.646 2.319 ----- RESID 25 (N): 4.247 ----- 3.558 -0.171 -2.070 ----- RESID 26 (V): 4.379 ----- -0.364 1.054 -0.648 ----- RESID 27 (K): -0.163 ----- 2.643 -1.013 2.639 ----- RESID 28 (A): 1.948 ----- 0.793 -0.211 -0.015 ----- RESID 29 (K): -0.709 ----- 1.899 0.021 1.414 ----- RESID 30 (I): 2.919 ----- -0.555 2.791 -0.038 ----- RESID 31 (Q): 3.121 ----- 0.866 0.743 -0.575 ----- RESID 32 (D): 1.240 ----- -0.818 1.134 -2.136 ----- RESID 33 (K): 0.933 ----- 0.672 1.038 1.319 ----- RESID 34 (E): -3.818 ----- 2.425 -0.007 -0.751 ----- RESID 35 (G): -0.601 ----- -0.034 0.420 ----- ----- RESID 36 (I): -0.109 ----- 0.404 0.244 -0.317 ----- RESID 37 (P): ----- ----- 0.476 -0.087 1.133 ----- RESID 38 (P): ----- ----- 0.352 1.178 1.276 ----- RESID 39 (D): 0.196 ----- 0.524 -0.631 -1.121 ----- RESID 40 (Q): 1.807 ----- -0.078 -0.305 -0.818 ----- RESID 41 (Q): 0.692 ----- -0.527 0.538 1.690 ----- RESID 42 (R): 2.575 ----- -1.211 0.025 -1.438 ----- RESID 43 (L): 6.835 ----- 0.100 -0.048 2.309 ----- RESID 44 (I): 0.570 ----- 1.877 -2.052 -1.111 ----- RESID 45 (F): -2.998 ----- -1.052 0.411 2.232 ----- RESID 46 (A): 5.790 ----- 0.165 -0.446 0.495 ----- RESID 47 (G): 0.513 ----- -1.390 0.418 ----- ----- RESID 48 (K): -2.036 ----- -1.073 -0.468 -1.504 ----- RESID 49 (Q): -0.433 ----- 0.714 0.452 1.187 ----- RESID 50 (L): -4.177 ----- -0.095 -1.066 -0.432 ----- RESID 51 (E): -0.882 ----- 0.905 0.245 -0.381 ----- RESID 52 (D): -0.512 ----- -0.324 2.429 -0.606 ----- RESID 53 (G): -3.434 ----- 1.169 1.078 ----- ----- RESID 54 (R): 1.464 ----- -1.062 -2.095 1.448 ----- RESID 55 (T): -9.547 ----- 1.612 -4.275 4.143 ----- RESID 56 (L): -10.181 ----- 1.749 1.585 -2.139 ----- RESID 57 (S): -2.757 ----- 2.387 -0.504 -0.103 ----- RESID 58 (D): 6.462 ----- -0.795 1.609 -1.939 ----- RESID 59 (Y): -3.336 ----- 0.928 -1.804 1.762 ----- RESID 60 (N): 1.492 ----- -0.636 0.086 0.053 ----- RESID 61 (I): 0.271 ----- -1.664 1.632 -1.135 ----- RESID 62 (Q): -0.588 ----- -1.082 -1.198 2.610 ----- RESID 63 (K): 0.453 ----- 0.948 0.773 2.516 ----- RESID 64 (E): 1.223 ----- -0.221 1.542 -1.055 ----- RESID 65 (S): -0.118 ----- -2.462 1.637 0.461 ----- RESID 66 (T): 3.925 ----- -1.461 1.343 0.590 ----- RESID 67 (L): 3.127 ----- -1.048 -0.112 1.163 ----- RESID 68 (H): -3.929 ----- 1.437 -2.180 -0.494 ----- RESID 69 (L): 1.766 ----- 0.673 1.403 -2.654 ----- RESID 70 (V): -6.520 ----- 0.663 -2.338 3.522 ----- RESID 71 (L): -2.307 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.665 ppm Count: 67 Average Difference: 0.557 +/- 3.650 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.221 ppm Count: 69 Average Difference: -0.271 +/- 1.199 ppm DATA CS_STAT_INFO CA RMS: 1.385 ppm Count: 69 Average Difference: 0.126 +/- 1.390 ppm DATA CS_STAT_INFO CB RMS: 1.535 ppm Count: 65 Average Difference: -0.122 +/- 1.542 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.995 124.995 117.903 7.092 RESID 2 (Q): C 175.129 175.129 175.318 -0.189 RESID 2 (Q): CA 54.151 54.151 55.064 -0.913 RESID 2 (Q): CB 31.512 31.512 30.546 0.966 RESID 3 (I): N 115.187 115.187 119.834 -4.647 RESID 3 (I): C 172.341 172.341 174.190 -1.849 RESID 3 (I): CA 58.782 58.782 60.900 -2.118 RESID 3 (I): CB 41.724 41.724 41.359 0.365 RESID 4 (F): N 119.217 119.217 125.497 -6.280 RESID 4 (F): C 175.271 175.271 174.662 0.609 RESID 4 (F): CA 54.724 54.724 55.164 -0.440 RESID 4 (F): CB 41.420 41.420 41.931 -0.511 RESID 5 (V): N 120.981 120.981 119.682 1.299 RESID 5 (V): C 175.475 175.475 174.376 1.099 RESID 5 (V): CA 59.985 59.985 60.344 -0.359 RESID 5 (V): CB 34.746 34.746 34.211 0.535 RESID 6 (K): N 126.148 126.148 125.913 0.235 RESID 6 (K): C 177.162 177.162 175.878 1.284 RESID 6 (K): CA 53.411 53.411 55.276 -1.865 RESID 6 (K): CB 33.816 33.816 34.286 -0.470 RESID 7 (T): N 112.835 112.835 116.292 -3.457 RESID 7 (T): C 177.658 177.658 176.582 1.076 RESID 7 (T): CA 60.275 60.275 59.925 0.351 RESID 7 (T): CB 70.196 70.196 70.577 -0.381 RESID 8 (L): N 119.266 119.266 118.502 0.764 RESID 8 (L): C 177.371 177.371 177.003 0.368 RESID 8 (L): CA 57.281 57.281 57.467 -0.186 RESID 8 (L): CB 42.393 42.393 41.299 1.094 RESID 9 (T): N 102.533 102.533 112.235 -9.702 RESID 9 (T): C 175.626 175.626 175.553 0.073 RESID 9 (T): CA 60.939 60.939 61.921 -0.982 RESID 9 (T): CB 69.319 69.319 68.332 0.987 RESID 10 (G): N 109.378 109.378 111.177 -1.799 RESID 10 (G): C 173.399 173.399 173.603 -0.204 RESID 10 (G): CA 44.919 44.919 45.421 -0.502 RESID 11 (K): N 122.170 122.170 121.415 0.755 RESID 11 (K): C 175.345 175.345 175.446 -0.101 RESID 11 (K): CA 56.455 56.455 55.428 1.027 RESID 11 (K): CB 32.909 32.909 33.578 -0.669 RESID 12 (T): N 119.755 119.755 121.976 -2.221 RESID 12 (T): C 174.369 174.369 174.016 0.353 RESID 12 (T): CA 62.752 62.752 63.185 -0.434 RESID 12 (T): CB 69.600 69.600 68.899 0.701 RESID 13 (I): N 128.577 128.577 129.878 -1.301 RESID 13 (I): C 175.206 175.206 173.825 1.381 RESID 13 (I): CA 59.786 59.786 60.030 -0.244 RESID 13 (I): CB 40.425 40.425 39.953 0.472 RESID 14 (T): N 124.443 124.443 123.776 0.667 RESID 14 (T): C 174.021 174.021 173.721 0.300 RESID 14 (T): CA 62.575 62.575 61.359 1.216 RESID 14 (T): CB 69.456 69.456 70.165 -0.709 RESID 15 (L): N 125.201 125.201 124.001 1.200 RESID 15 (L): C 174.061 174.061 175.968 -1.907 RESID 15 (L): CA 52.527 52.527 53.585 -1.058 RESID 15 (L): CB 46.336 46.336 43.806 2.530 RESID 16 (E): N 123.386 123.386 121.527 1.859 RESID 16 (E): C 175.078 175.078 175.071 0.007 RESID 16 (E): CA 54.227 54.227 55.633 -1.406 RESID 16 (E): CB 30.420 30.420 29.900 0.520 RESID 17 (V): N 118.752 118.752 123.572 -4.820 RESID 17 (V): C 175.053 175.053 174.066 0.987 RESID 17 (V): CA 58.614 58.614 59.865 -1.251 RESID 17 (V): CB 36.538 36.538 35.622 0.916 RESID 18 (E): N 119.002 119.002 121.482 -2.480 RESID 18 (E): C 175.268 175.268 175.300 -0.032 RESID 18 (E): CA 54.699 54.699 53.735 0.964 RESID 18 (E): CB 29.855 29.855 29.138 0.717 RESID 19 (P): C 177.480 177.480 176.369 1.111 RESID 19 (P): CA 65.786 65.786 64.212 1.574 RESID 19 (P): CB 32.203 32.203 31.878 0.325 RESID 20 (S): N 108.760 108.760 113.137 -4.377 RESID 20 (S): C 173.331 173.331 174.044 -0.713 RESID 20 (S): CA 57.116 57.116 59.525 -2.409 RESID 20 (S): CB 61.298 61.298 63.115 -1.817 RESID 21 (D): N 122.289 122.289 121.343 0.946 RESID 21 (D): C 176.559 176.559 174.703 1.856 RESID 21 (D): CA 56.652 56.652 55.156 1.496 RESID 21 (D): CB 38.542 38.542 39.777 -1.235 RESID 22 (T): N 106.584 106.584 111.098 -4.514 RESID 22 (T): C 176.291 176.291 176.418 -0.127 RESID 22 (T): CA 59.648 59.648 61.925 -2.277 RESID 22 (T): CB 70.782 70.782 69.928 0.854 RESID 23 (I): N 121.744 121.744 126.389 -4.645 RESID 23 (I): C 179.237 179.237 177.693 1.544 RESID 23 (I): CA 61.844 61.844 66.193 -4.349 RESID 23 (I): CB 33.283 33.283 36.674 -3.391 RESID 24 (E): N 123.433 123.433 119.026 4.407 RESID 24 (E): C 178.873 178.873 178.578 0.295 RESID 24 (E): CA 58.974 58.974 59.390 -0.416 RESID 24 (E): CB 30.615 30.615 28.542 2.073 RESID 25 (N): N 121.016 121.016 117.903 3.113 RESID 25 (N): C 180.408 180.408 178.139 2.269 RESID 25 (N): CA 55.296 55.296 55.291 0.005 RESID 25 (N): CB 36.619 36.619 38.671 -2.052 RESID 26 (V): N 124.407 124.407 122.250 2.157 RESID 26 (V): C 177.380 177.380 177.048 0.332 RESID 26 (V): CA 67.722 67.722 66.264 1.458 RESID 26 (V): CB 30.996 30.996 31.811 -0.815 RESID 27 (K): N 119.991 119.991 120.267 -0.276 RESID 27 (K): C 180.822 180.822 178.285 2.537 RESID 27 (K): CA 58.952 58.952 59.934 -0.982 RESID 27 (K): CB 34.687 34.687 32.051 2.635 RESID 28 (A): N 122.173 122.173 120.342 1.831 RESID 28 (A): C 179.943 179.943 179.380 0.563 RESID 28 (A): CA 54.994 54.994 55.337 -0.344 RESID 28 (A): CB 18.446 18.446 18.396 0.050 RESID 29 (K): N 118.608 118.608 118.675 -0.067 RESID 29 (K): C 180.778 180.778 178.974 1.804 RESID 29 (K): CA 59.260 59.260 59.230 0.030 RESID 29 (K): CB 33.897 33.897 32.272 1.625 RESID 30 (I): N 122.662 122.662 119.441 3.221 RESID 30 (I): C 177.453 177.453 178.241 -0.788 RESID 30 (I): CA 66.346 66.346 63.250 3.096 RESID 30 (I): CB 36.850 36.850 36.925 -0.075 RESID 31 (Q): N 122.791 122.791 120.124 2.667 RESID 31 (Q): C 179.163 179.163 178.281 0.882 RESID 31 (Q): CA 59.483 59.483 58.245 1.238 RESID 31 (Q): CB 28.051 28.051 28.322 -0.271 RESID 32 (D): N 121.376 121.376 120.618 0.758 RESID 32 (D): C 177.594 177.594 178.116 -0.522 RESID 32 (D): CA 57.854 57.854 56.726 1.128 RESID 32 (D): CB 38.739 38.739 40.718 -1.979 RESID 33 (K): N 119.963 119.963 118.437 1.526 RESID 33 (K): C 178.061 178.061 177.195 0.866 RESID 33 (K): CA 59.494 59.494 58.039 1.455 RESID 33 (K): CB 34.403 34.403 33.272 1.131 RESID 34 (E): N 112.029 112.029 117.367 -5.338 RESID 34 (E): C 177.386 177.386 175.154 2.232 RESID 34 (E): CA 55.006 55.006 54.939 0.067 RESID 34 (E): CB 33.307 33.307 33.263 0.044 RESID 35 (G): N 109.223 109.223 109.314 -0.091 RESID 35 (G): C 173.934 173.934 173.448 0.486 RESID 35 (G): CA 45.964 45.964 45.288 0.676 RESID 36 (I): N 119.661 119.661 124.162 -4.501 RESID 36 (I): C 173.453 173.453 173.332 0.121 RESID 36 (I): CA 57.734 57.734 57.812 -0.078 RESID 36 (I): CB 40.420 40.420 41.158 -0.738 RESID 37 (P): C 176.699 176.699 176.036 0.663 RESID 37 (P): CA 61.756 61.756 61.599 0.157 RESID 37 (P): CB 32.060 32.060 31.021 1.039 RESID 38 (P): C 178.414 178.414 178.153 0.261 RESID 38 (P): CA 66.435 66.435 65.205 1.230 RESID 38 (P): CB 33.006 33.006 31.697 1.309 RESID 39 (D): N 114.957 114.957 118.174 -3.217 RESID 39 (D): C 177.285 177.285 177.027 0.258 RESID 39 (D): CA 55.350 55.350 56.204 -0.854 RESID 39 (D): CB 38.299 38.299 39.793 -1.494 RESID 40 (Q): N 117.762 117.762 115.707 2.055 RESID 40 (Q): C 175.906 175.906 174.829 1.077 RESID 40 (Q): CA 55.230 55.230 54.753 0.477 RESID 40 (Q): CB 29.502 29.502 29.125 0.377 RESID 41 (Q): N 120.681 120.681 121.006 -0.325 RESID 41 (Q): C 174.686 174.686 175.110 -0.424 RESID 41 (Q): CA 55.891 55.891 55.386 0.505 RESID 41 (Q): CB 30.670 30.670 28.907 1.763 RESID 42 (R): N 125.708 125.708 125.037 0.671 RESID 42 (R): C 173.531 173.531 174.819 -1.288 RESID 42 (R): CA 55.148 55.148 55.154 -0.006 RESID 42 (R): CB 30.753 30.753 32.407 -1.654 RESID 43 (L): N 126.959 126.959 122.229 4.730 RESID 43 (L): C 175.631 175.631 175.556 0.075 RESID 43 (L): CA 53.257 53.257 53.637 -0.380 RESID 43 (L): CB 47.381 47.381 45.128 2.253 RESID 44 (I): N 119.272 119.272 118.970 0.302 RESID 44 (I): C 176.098 176.098 174.222 1.876 RESID 44 (I): CA 58.211 58.211 60.250 -2.039 RESID 44 (I): CB 41.466 41.466 42.212 -0.746 RESID 45 (F): N 123.683 123.683 126.196 -2.513 RESID 45 (F): C 173.634 173.634 174.721 -1.087 RESID 45 (F): CA 56.424 56.424 56.134 0.290 RESID 45 (F): CB 44.327 44.327 42.356 1.971 RESID 46 (A): N 135.683 135.683 129.934 5.749 RESID 46 (A): C 177.303 177.303 176.641 0.662 RESID 46 (A): CA 52.154 52.154 52.717 -0.563 RESID 46 (A): CB 16.523 16.523 17.125 -0.602 RESID 47 (G): N 103.653 103.653 103.061 0.592 RESID 47 (G): C 173.479 173.479 174.819 -1.340 RESID 47 (G): CA 45.566 45.566 44.985 0.581 RESID 48 (K): N 122.542 122.542 124.382 -1.840 RESID 48 (K): C 174.995 174.995 176.304 -1.309 RESID 48 (K): CA 55.336 55.336 55.985 -0.649 RESID 48 (K): CB 31.402 31.402 32.766 -1.364 RESID 49 (Q): N 123.910 123.910 124.315 -0.405 RESID 49 (Q): C 175.717 175.717 175.736 -0.019 RESID 49 (Q): CA 55.930 55.930 55.937 -0.007 RESID 49 (Q): CB 30.277 30.277 29.119 1.158 RESID 50 (L): N 123.942 123.942 127.625 -3.683 RESID 50 (L): C 176.418 176.418 176.689 -0.271 RESID 50 (L): CA 54.097 54.097 54.964 -0.867 RESID 50 (L): CB 41.271 41.271 41.882 -0.611 RESID 51 (E): N 123.530 123.530 124.032 -0.502 RESID 51 (E): C 177.113 177.113 176.377 0.736 RESID 51 (E): CA 55.885 55.885 55.869 0.016 RESID 51 (E): CB 29.933 29.933 30.303 -0.370 RESID 52 (D): N 118.613 118.613 118.161 0.452 RESID 52 (D): C 175.901 175.901 176.313 -0.412 RESID 52 (D): CA 57.657 57.657 54.657 3.000 RESID 52 (D): CB 39.653 39.653 39.739 -0.086 RESID 53 (G): N 100.907 100.907 104.990 -4.083 RESID 53 (G): C 174.864 174.864 173.621 1.243 RESID 53 (G): CA 45.569 45.569 44.489 1.080 RESID 54 (R): N 120.839 120.839 119.096 1.743 RESID 54 (R): C 175.028 175.028 176.231 -1.203 RESID 54 (R): CA 53.399 53.399 55.771 -2.372 RESID 54 (R): CB 32.641 32.641 31.625 1.016 RESID 55 (T): N 107.625 107.625 116.631 -9.006 RESID 55 (T): C 176.443 176.443 175.379 1.064 RESID 55 (T): CA 59.622 59.622 63.945 -4.323 RESID 55 (T): CB 73.519 73.519 69.371 4.148 RESID 56 (L): N 117.418 117.418 127.752 -10.334 RESID 56 (L): C 180.338 180.338 178.025 2.313 RESID 56 (L): CA 58.330 58.330 57.376 0.954 RESID 56 (L): CB 39.711 39.711 42.002 -2.291 RESID 57 (S): N 112.187 112.187 114.484 -2.297 RESID 57 (S): C 178.403 178.403 176.724 1.679 RESID 57 (S): CA 60.751 60.751 61.412 -0.661 RESID 57 (S): CB 62.656 62.656 62.591 0.065 RESID 58 (D): N 125.051 125.051 120.990 4.061 RESID 58 (D): C 176.085 176.085 176.747 -0.662 RESID 58 (D): CA 57.592 57.592 55.776 1.815 RESID 58 (D): CB 38.834 38.834 40.572 -1.738 RESID 59 (Y): N 113.039 113.039 116.886 -3.847 RESID 59 (Y): C 175.980 175.980 174.223 1.757 RESID 59 (Y): CA 57.117 57.117 59.010 -1.893 RESID 59 (Y): CB 40.451 40.451 38.498 1.953 RESID 60 (N): N 117.395 117.395 113.663 3.732 RESID 60 (N): C 174.090 174.090 174.471 -0.381 RESID 60 (N): CA 53.685 53.685 54.036 -0.351 RESID 60 (N): CB 37.668 37.668 36.650 1.018 RESID 61 (I): N 118.676 118.676 119.147 -0.471 RESID 61 (I): C 174.143 174.143 176.555 -2.412 RESID 61 (I): CA 62.910 62.910 60.895 2.015 RESID 61 (I): CB 36.447 36.447 36.939 -0.492 RESID 62 (Q): N 125.804 125.804 126.699 -0.895 RESID 62 (Q): C 175.238 175.238 176.415 -1.177 RESID 62 (Q): CA 53.591 53.591 54.483 -0.891 RESID 62 (Q): CB 32.176 32.176 29.836 2.340 RESID 63 (K): N 119.391 119.391 121.706 -2.315 RESID 63 (K): C 176.583 176.583 175.294 1.289 RESID 63 (K): CA 58.439 58.439 57.643 0.796 RESID 63 (K): CB 32.841 32.841 30.127 2.714 RESID 64 (E): N 114.930 114.930 114.063 0.867 RESID 64 (E): C 174.910 174.910 174.799 0.111 RESID 64 (E): CA 58.210 58.210 56.525 1.685 RESID 64 (E): CB 26.087 26.087 26.231 -0.144 RESID 65 (S): N 115.678 115.678 115.323 0.355 RESID 65 (S): C 171.997 171.997 174.784 -2.787 RESID 65 (S): CA 61.259 61.259 59.238 2.021 RESID 65 (S): CB 65.081 65.081 64.418 0.663 RESID 66 (T): N 118.225 118.225 115.821 2.404 RESID 66 (T): C 172.934 172.934 174.544 -1.610 RESID 66 (T): CA 62.542 62.542 62.078 0.464 RESID 66 (T): CB 69.996 69.996 69.395 0.601 RESID 67 (L): N 128.926 128.926 127.958 0.968 RESID 67 (L): C 175.489 175.489 176.198 -0.709 RESID 67 (L): CA 53.446 53.446 53.762 -0.316 RESID 67 (L): CB 44.469 44.469 43.239 1.230 RESID 68 (H): N 117.795 117.795 123.025 -5.230 RESID 68 (H): C 175.598 175.598 174.290 1.308 RESID 68 (H): CA 54.470 54.470 56.464 -1.994 RESID 68 (H): CB 30.406 30.406 31.873 -1.467 RESID 69 (L): N 125.977 125.977 123.786 2.191 RESID 69 (L): C 176.381 176.381 175.470 0.911 RESID 69 (L): CA 55.244 55.244 53.726 1.518 RESID 69 (L): CB 41.876 41.876 44.496 -2.620 RESID 70 (V): N 112.216 112.216 117.534 -5.318 RESID 70 (V): C 176.198 176.198 174.881 1.317 RESID 70 (V): CA 58.852 58.852 61.067 -2.215 RESID 70 (V): CB 36.273 36.273 34.526 1.747 RESID 71 (L): N 119.738 119.738 121.142 -1.404 N HA C CA CB H RESID 3 (I): -4.647 ----- -1.849 -2.118 0.365 ----- RESID 4 (F): -6.280 ----- 0.609 -0.440 -0.511 ----- RESID 5 (V): 1.299 ----- 1.099 -0.359 0.535 ----- RESID 6 (K): 0.235 ----- 1.284 -1.865 -0.470 ----- RESID 7 (T): -3.457 ----- 1.076 0.351 -0.381 ----- RESID 8 (L): 0.764 ----- 0.368 -0.186 1.094 ----- RESID 9 (T): -9.702 ----- 0.073 -0.982 0.987 ----- RESID 10 (G): -1.799 ----- -0.204 -0.502 ----- ----- RESID 11 (K): 0.755 ----- -0.101 1.027 -0.669 ----- RESID 12 (T): -2.221 ----- 0.353 -0.434 0.701 ----- RESID 13 (I): -1.301 ----- 1.381 -0.244 0.472 ----- RESID 14 (T): 0.667 ----- 0.300 1.216 -0.709 ----- RESID 15 (L): 1.200 ----- -1.907 -1.058 2.530 ----- RESID 16 (E): 1.859 ----- 0.007 -1.406 0.520 ----- RESID 17 (V): -4.820 ----- 0.987 -1.251 0.916 ----- RESID 18 (E): -2.480 ----- -0.032 0.964 0.717 ----- RESID 19 (P): ----- ----- 1.111 1.574 0.325 ----- RESID 20 (S): -4.377 ----- -0.713 -2.409 -1.817 ----- RESID 21 (D): 0.946 ----- 1.856 1.496 -1.235 ----- RESID 22 (T): -4.514 ----- -0.127 -2.277 0.854 ----- RESID 23 (I): -4.645 ----- 1.544 -4.349 -3.391 ----- RESID 24 (E): 4.407 ----- 0.295 -0.416 2.073 ----- RESID 25 (N): 3.113 ----- 2.269 0.005 -2.052 ----- RESID 26 (V): 2.157 ----- 0.332 1.458 -0.815 ----- RESID 27 (K): -0.276 ----- 2.537 -0.982 2.635 ----- RESID 28 (A): 1.831 ----- 0.563 -0.344 0.050 ----- RESID 29 (K): -0.067 ----- 1.804 0.030 1.625 ----- RESID 30 (I): 3.221 ----- -0.788 3.096 -0.075 ----- RESID 31 (Q): 2.667 ----- 0.882 1.238 -0.271 ----- RESID 32 (D): 0.758 ----- -0.522 1.128 -1.979 ----- RESID 33 (K): 1.526 ----- 0.866 1.455 1.131 ----- RESID 34 (E): -5.338 ----- 2.232 0.067 0.044 ----- RESID 35 (G): -0.091 ----- 0.486 0.676 ----- ----- RESID 36 (I): -4.501 ----- 0.121 -0.078 -0.738 ----- RESID 37 (P): ----- ----- 0.663 0.157 1.039 ----- RESID 38 (P): ----- ----- 0.261 1.230 1.309 ----- RESID 39 (D): -3.217 ----- 0.258 -0.854 -1.494 ----- RESID 40 (Q): 2.055 ----- 1.077 0.477 0.377 ----- RESID 41 (Q): -0.325 ----- -0.424 0.505 1.763 ----- RESID 42 (R): 0.671 ----- -1.288 -0.006 -1.654 ----- RESID 43 (L): 4.730 ----- 0.075 -0.380 2.253 ----- RESID 44 (I): 0.302 ----- 1.876 -2.039 -0.746 ----- RESID 45 (F): -2.513 ----- -1.087 0.290 1.971 ----- RESID 46 (A): 5.749 ----- 0.662 -0.563 -0.602 ----- RESID 47 (G): 0.592 ----- -1.340 0.581 ----- ----- RESID 48 (K): -1.840 ----- -1.309 -0.649 -1.364 ----- RESID 49 (Q): -0.405 ----- -0.019 -0.007 1.158 ----- RESID 50 (L): -3.683 ----- -0.271 -0.867 -0.611 ----- RESID 51 (E): -0.502 ----- 0.736 0.016 -0.370 ----- RESID 52 (D): 0.452 ----- -0.412 3.000 -0.086 ----- RESID 53 (G): -4.083 ----- 1.243 1.080 ----- ----- RESID 54 (R): 1.743 ----- -1.203 -2.372 1.016 ----- RESID 55 (T): -9.006 ----- 1.064 -4.323 4.148 ----- RESID 56 (L): -10.334 ----- 2.313 0.954 -2.291 ----- RESID 57 (S): -2.297 ----- 1.679 -0.661 0.065 ----- RESID 58 (D): 4.061 ----- -0.662 1.815 -1.738 ----- RESID 59 (Y): -3.847 ----- 1.757 -1.893 1.953 ----- RESID 60 (N): 3.732 ----- -0.381 -0.351 1.018 ----- RESID 61 (I): -0.471 ----- -2.412 2.015 -0.492 ----- RESID 62 (Q): -0.895 ----- -1.177 -0.891 2.340 ----- RESID 63 (K): -2.315 ----- 1.289 0.796 2.714 ----- RESID 64 (E): 0.867 ----- 0.111 1.685 -0.144 ----- RESID 65 (S): 0.355 ----- -2.787 2.021 0.663 ----- RESID 66 (T): 2.404 ----- -1.610 0.464 0.601 ----- RESID 67 (L): 0.968 ----- -0.709 -0.316 1.230 ----- RESID 68 (H): -5.230 ----- 1.308 -1.994 -1.467 ----- RESID 69 (L): 2.191 ----- 0.911 1.518 -2.620 ----- RESID 70 (V): -5.318 ----- 1.317 -2.215 1.747 ----- RESID 71 (L): -1.404 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.588 ppm Count: 67 Average Difference: 0.789 +/- 3.527 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.194 ppm Count: 69 Average Difference: -0.283 +/- 1.168 ppm DATA CS_STAT_INFO CA RMS: 1.462 ppm Count: 69 Average Difference: 0.125 +/- 1.468 ppm DATA CS_STAT_INFO CB RMS: 1.463 ppm Count: 65 Average Difference: -0.233 +/- 1.455 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.995 124.995 118.434 6.561 RESID 2 (Q): C 175.129 175.129 174.326 0.803 RESID 2 (Q): CA 54.151 54.151 54.291 -0.140 RESID 2 (Q): CB 31.512 31.512 33.528 -2.016 RESID 3 (I): N 115.187 115.187 119.384 -4.197 RESID 3 (I): C 172.341 172.341 174.059 -1.718 RESID 3 (I): CA 58.782 58.782 60.436 -1.654 RESID 3 (I): CB 41.724 41.724 42.184 -0.460 RESID 4 (F): N 119.217 119.217 124.800 -5.583 RESID 4 (F): C 175.271 175.271 172.374 2.897 RESID 4 (F): CA 54.724 54.724 56.177 -1.453 RESID 4 (F): CB 41.420 41.420 42.469 -1.049 RESID 5 (V): N 120.981 120.981 126.295 -5.314 RESID 5 (V): C 175.475 175.475 173.630 1.845 RESID 5 (V): CA 59.985 59.985 60.204 -0.219 RESID 5 (V): CB 34.746 34.746 36.288 -1.542 RESID 6 (K): N 126.148 126.148 125.043 1.105 RESID 6 (K): C 177.162 177.162 175.639 1.523 RESID 6 (K): CA 53.411 53.411 55.229 -1.818 RESID 6 (K): CB 33.816 33.816 33.775 0.041 RESID 7 (T): N 112.835 112.835 117.507 -4.672 RESID 7 (T): C 177.658 177.658 176.348 1.310 RESID 7 (T): CA 60.275 60.275 60.707 -0.432 RESID 7 (T): CB 70.196 70.196 70.562 -0.366 RESID 8 (L): N 119.266 119.266 123.763 -4.497 RESID 8 (L): C 177.371 177.371 177.603 -0.232 RESID 8 (L): CA 57.281 57.281 57.181 0.100 RESID 8 (L): CB 42.393 42.393 41.708 0.685 RESID 9 (T): N 102.533 102.533 107.769 -5.236 RESID 9 (T): C 175.626 175.626 175.818 -0.192 RESID 9 (T): CA 60.939 60.939 62.072 -1.133 RESID 9 (T): CB 69.319 69.319 69.161 0.158 RESID 10 (G): N 109.378 109.378 111.427 -2.049 RESID 10 (G): C 173.399 173.399 173.611 -0.212 RESID 10 (G): CA 44.919 44.919 44.886 0.033 RESID 11 (K): N 122.170 122.170 122.241 -0.071 RESID 11 (K): C 175.345 175.345 176.373 -1.028 RESID 11 (K): CA 56.455 56.455 56.089 0.366 RESID 11 (K): CB 32.909 32.909 33.098 -0.189 RESID 12 (T): N 119.755 119.755 121.229 -1.474 RESID 12 (T): C 174.369 174.369 174.077 0.292 RESID 12 (T): CA 62.752 62.752 63.389 -0.637 RESID 12 (T): CB 69.600 69.600 69.388 0.212 RESID 13 (I): N 128.577 128.577 129.465 -0.888 RESID 13 (I): C 175.206 175.206 174.016 1.190 RESID 13 (I): CA 59.786 59.786 60.141 -0.355 RESID 13 (I): CB 40.425 40.425 40.029 0.397 RESID 14 (T): N 124.443 124.443 120.869 3.574 RESID 14 (T): C 174.021 174.021 173.870 0.151 RESID 14 (T): CA 62.575 62.575 60.568 2.007 RESID 14 (T): CB 69.456 69.456 70.592 -1.136 RESID 15 (L): N 125.201 125.201 122.345 2.856 RESID 15 (L): C 174.061 174.061 176.339 -2.278 RESID 15 (L): CA 52.527 52.527 53.569 -1.042 RESID 15 (L): CB 46.336 46.336 43.449 2.887 RESID 16 (E): N 123.386 123.386 122.126 1.260 RESID 16 (E): C 175.078 175.078 175.036 0.042 RESID 16 (E): CA 54.227 54.227 56.270 -2.043 RESID 16 (E): CB 30.420 30.420 29.870 0.550 RESID 17 (V): N 118.752 118.752 123.236 -4.484 RESID 17 (V): C 175.053 175.053 173.766 1.287 RESID 17 (V): CA 58.614 58.614 59.996 -1.382 RESID 17 (V): CB 36.538 36.538 35.885 0.653 RESID 18 (E): N 119.002 119.002 121.079 -2.077 RESID 18 (E): C 175.268 175.268 175.544 -0.276 RESID 18 (E): CA 54.699 54.699 53.511 1.188 RESID 18 (E): CB 29.855 29.855 29.126 0.729 RESID 19 (P): C 177.480 177.480 176.652 0.828 RESID 19 (P): CA 65.786 65.786 63.989 1.797 RESID 19 (P): CB 32.203 32.203 32.013 0.190 RESID 20 (S): N 108.760 108.760 112.548 -3.788 RESID 20 (S): C 173.331 173.331 174.487 -1.156 RESID 20 (S): CA 57.116 57.116 58.825 -1.709 RESID 20 (S): CB 61.298 61.298 63.329 -2.031 RESID 21 (D): N 122.289 122.289 122.460 -0.171 RESID 21 (D): C 176.559 176.559 174.758 1.801 RESID 21 (D): CA 56.652 56.652 55.462 1.190 RESID 21 (D): CB 38.542 38.542 39.831 -1.289 RESID 22 (T): N 106.584 106.584 109.544 -2.960 RESID 22 (T): C 176.291 176.291 176.429 -0.138 RESID 22 (T): CA 59.648 59.648 60.930 -1.282 RESID 22 (T): CB 70.782 70.782 69.971 0.811 RESID 23 (I): N 121.744 121.744 126.311 -4.567 RESID 23 (I): C 179.237 179.237 177.848 1.389 RESID 23 (I): CA 61.844 61.844 63.850 -2.006 RESID 23 (I): CB 33.283 33.283 36.031 -2.748 RESID 24 (E): N 123.433 123.433 119.578 3.855 RESID 24 (E): C 178.873 178.873 178.704 0.169 RESID 24 (E): CA 58.974 58.974 60.159 -1.185 RESID 24 (E): CB 30.615 30.615 29.200 1.415 RESID 25 (N): N 121.016 121.016 117.627 3.389 RESID 25 (N): C 180.408 180.408 178.084 2.324 RESID 25 (N): CA 55.296 55.296 55.781 -0.485 RESID 25 (N): CB 36.619 36.619 38.316 -1.698 RESID 26 (V): N 124.407 124.407 121.221 3.186 RESID 26 (V): C 177.380 177.380 177.761 -0.381 RESID 26 (V): CA 67.722 67.722 66.417 1.305 RESID 26 (V): CB 30.996 30.996 31.734 -0.738 RESID 27 (K): N 119.991 119.991 119.639 0.352 RESID 27 (K): C 180.822 180.822 178.684 2.138 RESID 27 (K): CA 58.952 58.952 59.680 -0.728 RESID 27 (K): CB 34.687 34.687 31.760 2.927 RESID 28 (A): N 122.173 122.173 121.174 0.999 RESID 28 (A): C 179.943 179.943 179.450 0.493 RESID 28 (A): CA 54.994 54.994 55.212 -0.218 RESID 28 (A): CB 18.446 18.446 18.259 0.187 RESID 29 (K): N 118.608 118.608 118.690 -0.082 RESID 29 (K): C 180.778 180.778 178.839 1.939 RESID 29 (K): CA 59.260 59.260 59.322 -0.062 RESID 29 (K): CB 33.897 33.897 32.411 1.486 RESID 30 (I): N 122.662 122.662 119.004 3.658 RESID 30 (I): C 177.453 177.453 178.665 -1.212 RESID 30 (I): CA 66.346 66.346 63.118 3.228 RESID 30 (I): CB 36.850 36.850 36.850 0.000 RESID 31 (Q): N 122.791 122.791 120.518 2.273 RESID 31 (Q): C 179.163 179.163 178.479 0.684 RESID 31 (Q): CA 59.483 59.483 59.144 0.339 RESID 31 (Q): CB 28.051 28.051 28.538 -0.487 RESID 32 (D): N 121.376 121.376 118.716 2.660 RESID 32 (D): C 177.594 177.594 177.763 -0.169 RESID 32 (D): CA 57.854 57.854 56.572 1.282 RESID 32 (D): CB 38.739 38.739 40.322 -1.583 RESID 33 (K): N 119.963 119.963 116.646 3.317 RESID 33 (K): C 178.061 178.061 177.420 0.641 RESID 33 (K): CA 59.494 59.494 57.722 1.772 RESID 33 (K): CB 34.403 34.403 32.627 1.776 RESID 34 (E): N 112.029 112.029 115.406 -3.377 RESID 34 (E): C 177.386 177.386 174.699 2.687 RESID 34 (E): CA 55.006 55.006 56.081 -1.075 RESID 34 (E): CB 33.307 33.307 30.769 2.538 RESID 35 (G): N 109.223 109.223 108.166 1.057 RESID 35 (G): C 173.934 173.934 172.993 0.941 RESID 35 (G): CA 45.964 45.964 45.076 0.888 RESID 36 (I): N 119.661 119.661 119.143 0.518 RESID 36 (I): C 173.453 173.453 173.195 0.258 RESID 36 (I): CA 57.734 57.734 57.147 0.587 RESID 36 (I): CB 40.420 40.420 40.601 -0.181 RESID 37 (P): C 176.699 176.699 176.515 0.184 RESID 37 (P): CA 61.756 61.756 61.135 0.621 RESID 37 (P): CB 32.060 32.060 31.232 0.828 RESID 38 (P): C 178.414 178.414 178.776 -0.362 RESID 38 (P): CA 66.435 66.435 65.628 0.807 RESID 38 (P): CB 33.006 33.006 31.807 1.199 RESID 39 (D): N 114.957 114.957 116.629 -1.672 RESID 39 (D): C 177.285 177.285 176.689 0.596 RESID 39 (D): CA 55.350 55.350 56.172 -0.822 RESID 39 (D): CB 38.299 38.299 40.686 -2.387 RESID 40 (Q): N 117.762 117.762 114.255 3.507 RESID 40 (Q): C 175.906 175.906 175.171 0.735 RESID 40 (Q): CA 55.230 55.230 55.085 0.145 RESID 40 (Q): CB 29.502 29.502 29.748 -0.246 RESID 41 (Q): N 120.681 120.681 119.768 0.913 RESID 41 (Q): C 174.686 174.686 174.786 -0.100 RESID 41 (Q): CA 55.891 55.891 54.970 0.921 RESID 41 (Q): CB 30.670 30.670 29.824 0.846 RESID 42 (R): N 125.708 125.708 122.825 2.883 RESID 42 (R): C 173.531 173.531 174.790 -1.259 RESID 42 (R): CA 55.148 55.148 55.058 0.090 RESID 42 (R): CB 30.753 30.753 32.885 -2.132 RESID 43 (L): N 126.959 126.959 121.341 5.618 RESID 43 (L): C 175.631 175.631 175.920 -0.289 RESID 43 (L): CA 53.257 53.257 53.206 0.051 RESID 43 (L): CB 47.381 47.381 45.267 2.114 RESID 44 (I): N 119.272 119.272 117.656 1.616 RESID 44 (I): C 176.098 176.098 173.814 2.284 RESID 44 (I): CA 58.211 58.211 60.277 -2.066 RESID 44 (I): CB 41.466 41.466 41.474 -0.008 RESID 45 (F): N 123.683 123.683 124.116 -0.433 RESID 45 (F): C 173.634 173.634 173.990 -0.356 RESID 45 (F): CA 56.424 56.424 56.764 -0.340 RESID 45 (F): CB 44.327 44.327 42.862 1.465 RESID 46 (A): N 135.683 135.683 129.471 6.212 RESID 46 (A): C 177.303 177.303 177.704 -0.401 RESID 46 (A): CA 52.154 52.154 52.474 -0.320 RESID 46 (A): CB 16.523 16.523 16.172 0.351 RESID 47 (G): N 103.653 103.653 104.115 -0.462 RESID 47 (G): C 173.479 173.479 174.769 -1.290 RESID 47 (G): CA 45.566 45.566 45.489 0.077 RESID 48 (K): N 122.542 122.542 124.279 -1.737 RESID 48 (K): C 174.995 174.995 175.787 -0.792 RESID 48 (K): CA 55.336 55.336 55.617 -0.281 RESID 48 (K): CB 31.402 31.402 32.733 -1.331 RESID 49 (Q): N 123.910 123.910 124.820 -0.910 RESID 49 (Q): C 175.717 175.717 175.030 0.687 RESID 49 (Q): CA 55.930 55.930 55.237 0.693 RESID 49 (Q): CB 30.277 30.277 28.537 1.740 RESID 50 (L): N 123.942 123.942 127.296 -3.354 RESID 50 (L): C 176.418 176.418 176.713 -0.295 RESID 50 (L): CA 54.097 54.097 55.036 -0.939 RESID 50 (L): CB 41.271 41.271 42.124 -0.853 RESID 51 (E): N 123.530 123.530 123.847 -0.317 RESID 51 (E): C 177.113 177.113 177.412 -0.299 RESID 51 (E): CA 55.885 55.885 56.240 -0.355 RESID 51 (E): CB 29.933 29.933 30.656 -0.723 RESID 52 (D): N 118.613 118.613 120.010 -1.397 RESID 52 (D): C 175.901 175.901 176.053 -0.152 RESID 52 (D): CA 57.657 57.657 55.479 2.178 RESID 52 (D): CB 39.653 39.653 40.120 -0.467 RESID 53 (G): N 100.907 100.907 105.038 -4.131 RESID 53 (G): C 174.864 174.864 173.931 0.933 RESID 53 (G): CA 45.569 45.569 44.659 0.910 RESID 54 (R): N 120.839 120.839 119.508 1.331 RESID 54 (R): C 175.028 175.028 176.036 -1.008 RESID 54 (R): CA 53.399 53.399 54.462 -1.063 RESID 54 (R): CB 32.641 32.641 31.293 1.349 RESID 55 (T): N 107.625 107.625 116.696 -9.071 RESID 55 (T): C 176.443 176.443 175.098 1.345 RESID 55 (T): CA 59.622 59.622 63.438 -3.816 RESID 55 (T): CB 73.519 73.519 69.584 3.935 RESID 56 (L): N 117.418 117.418 127.448 -10.030 RESID 56 (L): C 180.338 180.338 178.574 1.764 RESID 56 (L): CA 58.330 58.330 57.437 0.893 RESID 56 (L): CB 39.711 39.711 42.112 -2.401 RESID 57 (S): N 112.187 112.187 114.748 -2.561 RESID 57 (S): C 178.403 178.403 176.534 1.869 RESID 57 (S): CA 60.751 60.751 61.423 -0.672 RESID 57 (S): CB 62.656 62.656 62.634 0.022 RESID 58 (D): N 125.051 125.051 120.737 4.314 RESID 58 (D): C 176.085 176.085 176.858 -0.773 RESID 58 (D): CA 57.592 57.592 56.684 0.908 RESID 58 (D): CB 38.834 38.834 40.544 -1.710 RESID 59 (Y): N 113.039 113.039 116.785 -3.746 RESID 59 (Y): C 175.980 175.980 174.649 1.331 RESID 59 (Y): CA 57.117 57.117 58.563 -1.446 RESID 59 (Y): CB 40.451 40.451 38.023 2.428 RESID 60 (N): N 117.395 117.395 114.684 2.711 RESID 60 (N): C 174.090 174.090 174.772 -0.682 RESID 60 (N): CA 53.685 53.685 54.267 -0.582 RESID 60 (N): CB 37.668 37.668 36.607 1.061 RESID 61 (I): N 118.676 118.676 118.251 0.425 RESID 61 (I): C 174.143 174.143 175.940 -1.797 RESID 61 (I): CA 62.910 62.910 60.651 2.259 RESID 61 (I): CB 36.447 36.447 37.156 -0.709 RESID 62 (Q): N 125.804 125.804 125.663 0.141 RESID 62 (Q): C 175.238 175.238 176.797 -1.559 RESID 62 (Q): CA 53.591 53.591 54.791 -1.200 RESID 62 (Q): CB 32.176 32.176 30.691 1.485 RESID 63 (K): N 119.391 119.391 121.622 -2.231 RESID 63 (K): C 176.583 176.583 175.656 0.927 RESID 63 (K): CA 58.439 58.439 57.800 0.639 RESID 63 (K): CB 32.841 32.841 30.320 2.521 RESID 64 (E): N 114.930 114.930 113.918 1.012 RESID 64 (E): C 174.910 174.910 175.432 -0.522 RESID 64 (E): CA 58.210 58.210 56.592 1.618 RESID 64 (E): CB 26.087 26.087 27.018 -0.931 RESID 65 (S): N 115.678 115.678 113.784 1.894 RESID 65 (S): C 171.997 171.997 174.945 -2.948 RESID 65 (S): CA 61.259 61.259 58.808 2.451 RESID 65 (S): CB 65.081 65.081 64.407 0.674 RESID 66 (T): N 118.225 118.225 117.354 0.871 RESID 66 (T): C 172.934 172.934 174.185 -1.251 RESID 66 (T): CA 62.542 62.542 61.774 0.768 RESID 66 (T): CB 69.996 69.996 68.984 1.012 RESID 67 (L): N 128.926 128.926 130.610 -1.684 RESID 67 (L): C 175.489 175.489 176.184 -0.695 RESID 67 (L): CA 53.446 53.446 53.694 -0.248 RESID 67 (L): CB 44.469 44.469 43.473 0.996 RESID 68 (H): N 117.795 117.795 121.432 -3.637 RESID 68 (H): C 175.598 175.598 174.171 1.427 RESID 68 (H): CA 54.470 54.470 55.280 -0.810 RESID 68 (H): CB 30.406 30.406 30.814 -0.408 RESID 69 (L): N 125.977 125.977 125.732 0.245 RESID 69 (L): C 176.381 176.381 175.229 1.152 RESID 69 (L): CA 55.244 55.244 53.589 1.655 RESID 69 (L): CB 41.876 41.876 42.757 -0.881 RESID 70 (V): N 112.216 112.216 123.218 -11.002 RESID 70 (V): C 176.198 176.198 175.229 0.969 RESID 70 (V): CA 58.852 58.852 61.292 -2.441 RESID 70 (V): CB 36.273 36.273 34.139 2.134 RESID 71 (L): N 119.738 119.738 121.574 -1.836 N HA C CA CB H RESID 3 (I): -4.197 ----- -1.718 -1.654 -0.460 ----- RESID 4 (F): -5.583 ----- 2.897 -1.453 -1.049 ----- RESID 5 (V): -5.314 ----- 1.845 -0.219 -1.542 ----- RESID 6 (K): 1.105 ----- 1.523 -1.818 0.041 ----- RESID 7 (T): -4.672 ----- 1.310 -0.432 -0.366 ----- RESID 8 (L): -4.497 ----- -0.232 0.100 0.685 ----- RESID 9 (T): -5.236 ----- -0.192 -1.133 0.158 ----- RESID 10 (G): -2.049 ----- -0.212 0.033 ----- ----- RESID 11 (K): -0.071 ----- -1.028 0.366 -0.189 ----- RESID 12 (T): -1.474 ----- 0.292 -0.637 0.212 ----- RESID 13 (I): -0.888 ----- 1.190 -0.355 0.397 ----- RESID 14 (T): 3.574 ----- 0.151 2.007 -1.136 ----- RESID 15 (L): 2.856 ----- -2.278 -1.042 2.887 ----- RESID 16 (E): 1.260 ----- 0.042 -2.043 0.550 ----- RESID 17 (V): -4.484 ----- 1.287 -1.382 0.653 ----- RESID 18 (E): -2.077 ----- -0.276 1.188 0.729 ----- RESID 19 (P): ----- ----- 0.828 1.797 0.190 ----- RESID 20 (S): -3.788 ----- -1.156 -1.709 -2.031 ----- RESID 21 (D): -0.171 ----- 1.801 1.190 -1.289 ----- RESID 22 (T): -2.960 ----- -0.138 -1.282 0.811 ----- RESID 23 (I): -4.567 ----- 1.389 -2.006 -2.748 ----- RESID 24 (E): 3.855 ----- 0.169 -1.185 1.415 ----- RESID 25 (N): 3.389 ----- 2.324 -0.485 -1.698 ----- RESID 26 (V): 3.186 ----- -0.381 1.305 -0.738 ----- RESID 27 (K): 0.352 ----- 2.138 -0.728 2.927 ----- RESID 28 (A): 0.999 ----- 0.493 -0.218 0.187 ----- RESID 29 (K): -0.082 ----- 1.939 -0.062 1.486 ----- RESID 30 (I): 3.658 ----- -1.212 3.228 0.000 ----- RESID 31 (Q): 2.273 ----- 0.684 0.339 -0.487 ----- RESID 32 (D): 2.660 ----- -0.169 1.282 -1.583 ----- RESID 33 (K): 3.317 ----- 0.641 1.772 1.776 ----- RESID 34 (E): -3.377 ----- 2.687 -1.075 2.538 ----- RESID 35 (G): 1.057 ----- 0.941 0.888 ----- ----- RESID 36 (I): 0.518 ----- 0.258 0.587 -0.181 ----- RESID 37 (P): ----- ----- 0.184 0.621 0.828 ----- RESID 38 (P): ----- ----- -0.362 0.807 1.199 ----- RESID 39 (D): -1.672 ----- 0.596 -0.822 -2.387 ----- RESID 40 (Q): 3.507 ----- 0.735 0.145 -0.246 ----- RESID 41 (Q): 0.913 ----- -0.100 0.921 0.846 ----- RESID 42 (R): 2.883 ----- -1.259 0.090 -2.132 ----- RESID 43 (L): 5.618 ----- -0.289 0.051 2.114 ----- RESID 44 (I): 1.616 ----- 2.284 -2.066 -0.008 ----- RESID 45 (F): -0.433 ----- -0.356 -0.340 1.465 ----- RESID 46 (A): 6.212 ----- -0.401 -0.320 0.351 ----- RESID 47 (G): -0.462 ----- -1.290 0.077 ----- ----- RESID 48 (K): -1.737 ----- -0.792 -0.281 -1.331 ----- RESID 49 (Q): -0.910 ----- 0.687 0.693 1.740 ----- RESID 50 (L): -3.354 ----- -0.295 -0.939 -0.853 ----- RESID 51 (E): -0.317 ----- -0.299 -0.355 -0.723 ----- RESID 52 (D): -1.397 ----- -0.152 2.178 -0.467 ----- RESID 53 (G): -4.131 ----- 0.933 0.910 ----- ----- RESID 54 (R): 1.331 ----- -1.008 -1.063 1.349 ----- RESID 55 (T): -9.071 ----- 1.345 -3.816 3.935 ----- RESID 56 (L): -10.030 ----- 1.764 0.893 -2.401 ----- RESID 57 (S): -2.561 ----- 1.869 -0.672 0.022 ----- RESID 58 (D): 4.314 ----- -0.773 0.908 -1.710 ----- RESID 59 (Y): -3.746 ----- 1.331 -1.446 2.428 ----- RESID 60 (N): 2.711 ----- -0.682 -0.582 1.061 ----- RESID 61 (I): 0.425 ----- -1.797 2.259 -0.709 ----- RESID 62 (Q): 0.141 ----- -1.559 -1.200 1.485 ----- RESID 63 (K): -2.231 ----- 0.927 0.639 2.521 ----- RESID 64 (E): 1.012 ----- -0.522 1.618 -0.931 ----- RESID 65 (S): 1.894 ----- -2.948 2.451 0.674 ----- RESID 66 (T): 0.871 ----- -1.251 0.768 1.012 ----- RESID 67 (L): -1.684 ----- -0.695 -0.248 0.996 ----- RESID 68 (H): -3.637 ----- 1.427 -0.810 -0.408 ----- RESID 69 (L): 0.245 ----- 1.152 1.655 -0.881 ----- RESID 70 (V): -11.002 ----- 0.969 -2.441 2.134 ----- RESID 71 (L): -1.836 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.644 ppm Count: 67 Average Difference: 0.618 +/- 3.619 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.246 ppm Count: 69 Average Difference: -0.261 +/- 1.227 ppm DATA CS_STAT_INFO CA RMS: 1.306 ppm Count: 69 Average Difference: 0.068 +/- 1.314 ppm DATA CS_STAT_INFO CB RMS: 1.463 ppm Count: 65 Average Difference: -0.171 +/- 1.465 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.995 124.995 116.883 8.112 RESID 2 (Q): C 175.129 175.129 175.544 -0.415 RESID 2 (Q): CA 54.151 54.151 54.752 -0.601 RESID 2 (Q): CB 31.512 31.512 30.732 0.780 RESID 3 (I): N 115.187 115.187 119.340 -4.153 RESID 3 (I): C 172.341 172.341 174.182 -1.841 RESID 3 (I): CA 58.782 58.782 60.720 -1.938 RESID 3 (I): CB 41.724 41.724 41.605 0.119 RESID 4 (F): N 119.217 119.217 125.187 -5.970 RESID 4 (F): C 175.271 175.271 173.084 2.187 RESID 4 (F): CA 54.724 54.724 56.328 -1.604 RESID 4 (F): CB 41.420 41.420 42.986 -1.566 RESID 5 (V): N 120.981 120.981 124.487 -3.506 RESID 5 (V): C 175.475 175.475 173.237 2.238 RESID 5 (V): CA 59.985 59.985 60.716 -0.731 RESID 5 (V): CB 34.746 34.746 35.608 -0.862 RESID 6 (K): N 126.148 126.148 124.980 1.168 RESID 6 (K): C 177.162 177.162 175.415 1.747 RESID 6 (K): CA 53.411 53.411 54.279 -0.868 RESID 6 (K): CB 33.816 33.816 35.925 -2.108 RESID 7 (T): N 112.835 112.835 113.870 -1.035 RESID 7 (T): C 177.658 177.658 176.577 1.081 RESID 7 (T): CA 60.275 60.275 59.869 0.406 RESID 7 (T): CB 70.196 70.196 70.902 -0.706 RESID 8 (L): N 119.266 119.266 121.891 -2.625 RESID 8 (L): C 177.371 177.371 177.094 0.277 RESID 8 (L): CA 57.281 57.281 57.363 -0.082 RESID 8 (L): CB 42.393 42.393 41.587 0.805 RESID 9 (T): N 102.533 102.533 108.397 -5.864 RESID 9 (T): C 175.626 175.626 176.284 -0.658 RESID 9 (T): CA 60.939 60.939 61.373 -0.434 RESID 9 (T): CB 69.319 69.319 69.151 0.168 RESID 10 (G): N 109.378 109.378 111.429 -2.051 RESID 10 (G): C 173.399 173.399 174.745 -1.346 RESID 10 (G): CA 44.919 44.919 45.637 -0.718 RESID 11 (K): N 122.170 122.170 121.811 0.359 RESID 11 (K): C 175.345 175.345 175.975 -0.630 RESID 11 (K): CA 56.455 56.455 56.521 -0.066 RESID 11 (K): CB 32.909 32.909 33.402 -0.493 RESID 12 (T): N 119.755 119.755 119.326 0.429 RESID 12 (T): C 174.369 174.369 174.015 0.354 RESID 12 (T): CA 62.752 62.752 62.293 0.459 RESID 12 (T): CB 69.600 69.600 69.118 0.482 RESID 13 (I): N 128.577 128.577 129.493 -0.916 RESID 13 (I): C 175.206 175.206 173.753 1.453 RESID 13 (I): CA 59.786 59.786 60.333 -0.547 RESID 13 (I): CB 40.425 40.425 40.274 0.151 RESID 14 (T): N 124.443 124.443 120.976 3.467 RESID 14 (T): C 174.021 174.021 174.047 -0.026 RESID 14 (T): CA 62.575 62.575 60.396 2.179 RESID 14 (T): CB 69.456 69.456 70.701 -1.246 RESID 15 (L): N 125.201 125.201 123.529 1.672 RESID 15 (L): C 174.061 174.061 176.228 -2.167 RESID 15 (L): CA 52.527 52.527 53.412 -0.885 RESID 15 (L): CB 46.336 46.336 43.681 2.655 RESID 16 (E): N 123.386 123.386 122.011 1.375 RESID 16 (E): C 175.078 175.078 174.914 0.164 RESID 16 (E): CA 54.227 54.227 56.042 -1.815 RESID 16 (E): CB 30.420 30.420 30.125 0.295 RESID 17 (V): N 118.752 118.752 122.083 -3.331 RESID 17 (V): C 175.053 175.053 173.527 1.526 RESID 17 (V): CA 58.614 58.614 59.924 -1.310 RESID 17 (V): CB 36.538 36.538 33.958 2.580 RESID 18 (E): N 119.002 119.002 120.619 -1.617 RESID 18 (E): C 175.268 175.268 175.019 0.249 RESID 18 (E): CA 54.699 54.699 53.061 1.638 RESID 18 (E): CB 29.855 29.855 29.245 0.610 RESID 19 (P): C 177.480 177.480 177.031 0.449 RESID 19 (P): CA 65.786 65.786 64.878 0.908 RESID 19 (P): CB 32.203 32.203 31.866 0.338 RESID 20 (S): N 108.760 108.760 111.388 -2.628 RESID 20 (S): C 173.331 173.331 174.354 -1.023 RESID 20 (S): CA 57.116 57.116 59.298 -2.182 RESID 20 (S): CB 61.298 61.298 63.399 -2.101 RESID 21 (D): N 122.289 122.289 120.055 2.234 RESID 21 (D): C 176.559 176.559 175.171 1.388 RESID 21 (D): CA 56.652 56.652 55.494 1.158 RESID 21 (D): CB 38.542 38.542 39.489 -0.947 RESID 22 (T): N 106.584 106.584 110.395 -3.811 RESID 22 (T): C 176.291 176.291 176.547 -0.256 RESID 22 (T): CA 59.648 59.648 60.486 -0.838 RESID 22 (T): CB 70.782 70.782 71.027 -0.245 RESID 23 (I): N 121.744 121.744 126.752 -5.008 RESID 23 (I): C 179.237 179.237 177.853 1.384 RESID 23 (I): CA 61.844 61.844 65.673 -3.829 RESID 23 (I): CB 33.283 33.283 37.174 -3.891 RESID 24 (E): N 123.433 123.433 119.309 4.124 RESID 24 (E): C 178.873 178.873 178.518 0.355 RESID 24 (E): CA 58.974 58.974 59.607 -0.633 RESID 24 (E): CB 30.615 30.615 29.091 1.524 RESID 25 (N): N 121.016 121.016 117.674 3.342 RESID 25 (N): C 180.408 180.408 177.975 2.433 RESID 25 (N): CA 55.296 55.296 55.929 -0.633 RESID 25 (N): CB 36.619 36.619 39.215 -2.596 RESID 26 (V): N 124.407 124.407 121.053 3.354 RESID 26 (V): C 177.380 177.380 177.667 -0.287 RESID 26 (V): CA 67.722 67.722 66.314 1.408 RESID 26 (V): CB 30.996 30.996 31.677 -0.680 RESID 27 (K): N 119.991 119.991 120.398 -0.407 RESID 27 (K): C 180.822 180.822 178.487 2.335 RESID 27 (K): CA 58.952 58.952 59.640 -0.688 RESID 27 (K): CB 34.687 34.687 31.566 3.121 RESID 28 (A): N 122.173 122.173 119.152 3.021 RESID 28 (A): C 179.943 179.943 179.490 0.453 RESID 28 (A): CA 54.994 54.994 54.940 0.055 RESID 28 (A): CB 18.446 18.446 18.134 0.312 RESID 29 (K): N 118.608 118.608 119.274 -0.666 RESID 29 (K): C 180.778 180.778 178.951 1.827 RESID 29 (K): CA 59.260 59.260 59.138 0.122 RESID 29 (K): CB 33.897 33.897 32.232 1.665 RESID 30 (I): N 122.662 122.662 120.272 2.390 RESID 30 (I): C 177.453 177.453 177.992 -0.539 RESID 30 (I): CA 66.346 66.346 63.456 2.890 RESID 30 (I): CB 36.850 36.850 36.689 0.161 RESID 31 (Q): N 122.791 122.791 119.923 2.868 RESID 31 (Q): C 179.163 179.163 178.412 0.751 RESID 31 (Q): CA 59.483 59.483 58.946 0.537 RESID 31 (Q): CB 28.051 28.051 28.594 -0.543 RESID 32 (D): N 121.376 121.376 120.008 1.368 RESID 32 (D): C 177.594 177.594 178.419 -0.825 RESID 32 (D): CA 57.854 57.854 56.639 1.215 RESID 32 (D): CB 38.739 38.739 40.531 -1.792 RESID 33 (K): N 119.963 119.963 118.718 1.245 RESID 33 (K): C 178.061 178.061 177.598 0.463 RESID 33 (K): CA 59.494 59.494 58.150 1.344 RESID 33 (K): CB 34.403 34.403 33.015 1.388 RESID 34 (E): N 112.029 112.029 116.528 -4.499 RESID 34 (E): C 177.386 177.386 175.030 2.356 RESID 34 (E): CA 55.006 55.006 54.894 0.112 RESID 34 (E): CB 33.307 33.307 34.102 -0.795 RESID 35 (G): N 109.223 109.223 109.540 -0.317 RESID 35 (G): C 173.934 173.934 173.910 0.024 RESID 35 (G): CA 45.964 45.964 45.468 0.496 RESID 36 (I): N 119.661 119.661 119.832 -0.171 RESID 36 (I): C 173.453 173.453 173.214 0.239 RESID 36 (I): CA 57.734 57.734 57.559 0.176 RESID 36 (I): CB 40.420 40.420 40.707 -0.287 RESID 37 (P): C 176.699 176.699 175.820 0.879 RESID 37 (P): CA 61.756 61.756 61.905 -0.149 RESID 37 (P): CB 32.060 32.060 31.089 0.971 RESID 38 (P): C 178.414 178.414 178.094 0.320 RESID 38 (P): CA 66.435 66.435 65.296 1.139 RESID 38 (P): CB 33.006 33.006 31.690 1.316 RESID 39 (D): N 114.957 114.957 114.434 0.523 RESID 39 (D): C 177.285 177.285 176.403 0.882 RESID 39 (D): CA 55.350 55.350 56.126 -0.776 RESID 39 (D): CB 38.299 38.299 39.105 -0.806 RESID 40 (Q): N 117.762 117.762 116.276 1.486 RESID 40 (Q): C 175.906 175.906 175.298 0.608 RESID 40 (Q): CA 55.230 55.230 54.644 0.586 RESID 40 (Q): CB 29.502 29.502 29.301 0.201 RESID 41 (Q): N 120.681 120.681 120.181 0.500 RESID 41 (Q): C 174.686 174.686 174.144 0.542 RESID 41 (Q): CA 55.891 55.891 55.006 0.885 RESID 41 (Q): CB 30.670 30.670 30.580 0.090 RESID 42 (R): N 125.708 125.708 124.263 1.445 RESID 42 (R): C 173.531 173.531 174.931 -1.400 RESID 42 (R): CA 55.148 55.148 55.041 0.107 RESID 42 (R): CB 30.753 30.753 32.981 -2.228 RESID 43 (L): N 126.959 126.959 120.620 6.339 RESID 43 (L): C 175.631 175.631 175.809 -0.178 RESID 43 (L): CA 53.257 53.257 53.155 0.102 RESID 43 (L): CB 47.381 47.381 44.965 2.416 RESID 44 (I): N 119.272 119.272 115.609 3.663 RESID 44 (I): C 176.098 176.098 173.288 2.810 RESID 44 (I): CA 58.211 58.211 59.585 -1.374 RESID 44 (I): CB 41.466 41.466 42.003 -0.537 RESID 45 (F): N 123.683 123.683 126.333 -2.650 RESID 45 (F): C 173.634 173.634 174.494 -0.860 RESID 45 (F): CA 56.424 56.424 56.091 0.333 RESID 45 (F): CB 44.327 44.327 42.613 1.714 RESID 46 (A): N 135.683 135.683 130.216 5.467 RESID 46 (A): C 177.303 177.303 177.594 -0.291 RESID 46 (A): CA 52.154 52.154 52.553 -0.399 RESID 46 (A): CB 16.523 16.523 16.087 0.436 RESID 47 (G): N 103.653 103.653 103.620 0.033 RESID 47 (G): C 173.479 173.479 174.968 -1.489 RESID 47 (G): CA 45.566 45.566 45.465 0.102 RESID 48 (K): N 122.542 122.542 122.550 -0.008 RESID 48 (K): C 174.995 174.995 175.839 -0.844 RESID 48 (K): CA 55.336 55.336 56.162 -0.826 RESID 48 (K): CB 31.402 31.402 33.340 -1.938 RESID 49 (Q): N 123.910 123.910 122.249 1.661 RESID 49 (Q): C 175.717 175.717 175.676 0.041 RESID 49 (Q): CA 55.930 55.930 55.507 0.423 RESID 49 (Q): CB 30.277 30.277 29.504 0.773 RESID 50 (L): N 123.942 123.942 128.806 -4.864 RESID 50 (L): C 176.418 176.418 176.446 -0.028 RESID 50 (L): CA 54.097 54.097 54.795 -0.698 RESID 50 (L): CB 41.271 41.271 40.787 0.484 RESID 51 (E): N 123.530 123.530 125.338 -1.808 RESID 51 (E): C 177.113 177.113 177.537 -0.424 RESID 51 (E): CA 55.885 55.885 56.653 -0.768 RESID 51 (E): CB 29.933 29.933 30.220 -0.287 RESID 52 (D): N 118.613 118.613 119.891 -1.278 RESID 52 (D): C 175.901 175.901 176.012 -0.111 RESID 52 (D): CA 57.657 57.657 55.155 2.502 RESID 52 (D): CB 39.653 39.653 39.843 -0.190 RESID 53 (G): N 100.907 100.907 104.818 -3.911 RESID 53 (G): C 174.864 174.864 174.107 0.757 RESID 53 (G): CA 45.569 45.569 44.595 0.974 RESID 54 (R): N 120.839 120.839 119.543 1.296 RESID 54 (R): C 175.028 175.028 176.032 -1.004 RESID 54 (R): CA 53.399 53.399 55.331 -1.933 RESID 54 (R): CB 32.641 32.641 31.146 1.495 RESID 55 (T): N 107.625 107.625 116.072 -8.447 RESID 55 (T): C 176.443 176.443 175.323 1.120 RESID 55 (T): CA 59.622 59.622 63.730 -4.108 RESID 55 (T): CB 73.519 73.519 69.403 4.116 RESID 56 (L): N 117.418 117.418 128.239 -10.821 RESID 56 (L): C 180.338 180.338 178.200 2.138 RESID 56 (L): CA 58.330 58.330 56.725 1.605 RESID 56 (L): CB 39.711 39.711 42.010 -2.299 RESID 57 (S): N 112.187 112.187 114.619 -2.432 RESID 57 (S): C 178.403 178.403 176.675 1.728 RESID 57 (S): CA 60.751 60.751 61.589 -0.838 RESID 57 (S): CB 62.656 62.656 62.847 -0.191 RESID 58 (D): N 125.051 125.051 120.189 4.862 RESID 58 (D): C 176.085 176.085 176.827 -0.742 RESID 58 (D): CA 57.592 57.592 55.653 1.939 RESID 58 (D): CB 38.834 38.834 40.610 -1.776 RESID 59 (Y): N 113.039 113.039 117.020 -3.981 RESID 59 (Y): C 175.980 175.980 174.839 1.141 RESID 59 (Y): CA 57.117 57.117 59.384 -2.267 RESID 59 (Y): CB 40.451 40.451 38.535 1.916 RESID 60 (N): N 117.395 117.395 114.230 3.165 RESID 60 (N): C 174.090 174.090 174.983 -0.893 RESID 60 (N): CA 53.685 53.685 54.063 -0.378 RESID 60 (N): CB 37.668 37.668 36.132 1.536 RESID 61 (I): N 118.676 118.676 119.058 -0.382 RESID 61 (I): C 174.143 174.143 176.663 -2.520 RESID 61 (I): CA 62.910 62.910 61.144 1.766 RESID 61 (I): CB 36.447 36.447 36.338 0.109 RESID 62 (Q): N 125.804 125.804 126.964 -1.160 RESID 62 (Q): C 175.238 175.238 176.191 -0.953 RESID 62 (Q): CA 53.591 53.591 54.068 -0.477 RESID 62 (Q): CB 32.176 32.176 30.079 2.097 RESID 63 (K): N 119.391 119.391 122.096 -2.705 RESID 63 (K): C 176.583 176.583 175.420 1.163 RESID 63 (K): CA 58.439 58.439 57.605 0.834 RESID 63 (K): CB 32.841 32.841 30.849 1.992 RESID 64 (E): N 114.930 114.930 115.479 -0.549 RESID 64 (E): C 174.910 174.910 175.175 -0.265 RESID 64 (E): CA 58.210 58.210 56.649 1.561 RESID 64 (E): CB 26.087 26.087 27.158 -1.071 RESID 65 (S): N 115.678 115.678 114.549 1.129 RESID 65 (S): C 171.997 171.997 174.788 -2.791 RESID 65 (S): CA 61.259 61.259 59.391 1.868 RESID 65 (S): CB 65.081 65.081 64.450 0.631 RESID 66 (T): N 118.225 118.225 118.144 0.081 RESID 66 (T): C 172.934 172.934 174.623 -1.689 RESID 66 (T): CA 62.542 62.542 63.547 -1.005 RESID 66 (T): CB 69.996 69.996 69.833 0.163 RESID 67 (L): N 128.926 128.926 128.575 0.351 RESID 67 (L): C 175.489 175.489 176.318 -0.829 RESID 67 (L): CA 53.446 53.446 53.693 -0.247 RESID 67 (L): CB 44.469 44.469 43.462 1.007 RESID 68 (H): N 117.795 117.795 121.024 -3.229 RESID 68 (H): C 175.598 175.598 174.714 0.884 RESID 68 (H): CA 54.470 54.470 54.766 -0.296 RESID 68 (H): CB 30.406 30.406 30.454 -0.048 RESID 69 (L): N 125.977 125.977 124.558 1.419 RESID 69 (L): C 176.381 176.381 176.708 -0.327 RESID 69 (L): CA 55.244 55.244 54.018 1.226 RESID 69 (L): CB 41.876 41.876 43.193 -1.317 RESID 70 (V): N 112.216 112.216 123.085 -10.869 RESID 70 (V): C 176.198 176.198 174.702 1.496 RESID 70 (V): CA 58.852 58.852 61.221 -2.369 RESID 70 (V): CB 36.273 36.273 33.494 2.779 RESID 71 (L): N 119.738 119.738 124.150 -4.412 N HA C CA CB H RESID 3 (I): -4.153 ----- -1.841 -1.938 0.119 ----- RESID 4 (F): -5.970 ----- 2.187 -1.604 -1.566 ----- RESID 5 (V): -3.506 ----- 2.238 -0.731 -0.862 ----- RESID 6 (K): 1.168 ----- 1.747 -0.868 -2.108 ----- RESID 7 (T): -1.035 ----- 1.081 0.406 -0.706 ----- RESID 8 (L): -2.625 ----- 0.277 -0.082 0.805 ----- RESID 9 (T): -5.864 ----- -0.658 -0.434 0.168 ----- RESID 10 (G): -2.051 ----- -1.346 -0.718 ----- ----- RESID 11 (K): 0.359 ----- -0.630 -0.066 -0.493 ----- RESID 12 (T): 0.429 ----- 0.354 0.459 0.482 ----- RESID 13 (I): -0.916 ----- 1.453 -0.547 0.151 ----- RESID 14 (T): 3.467 ----- -0.026 2.179 -1.246 ----- RESID 15 (L): 1.672 ----- -2.167 -0.885 2.655 ----- RESID 16 (E): 1.375 ----- 0.164 -1.815 0.295 ----- RESID 17 (V): -3.331 ----- 1.526 -1.310 2.580 ----- RESID 18 (E): -1.617 ----- 0.249 1.638 0.610 ----- RESID 19 (P): ----- ----- 0.449 0.908 0.338 ----- RESID 20 (S): -2.628 ----- -1.023 -2.182 -2.101 ----- RESID 21 (D): 2.234 ----- 1.388 1.158 -0.947 ----- RESID 22 (T): -3.811 ----- -0.256 -0.838 -0.245 ----- RESID 23 (I): -5.008 ----- 1.384 -3.829 -3.891 ----- RESID 24 (E): 4.124 ----- 0.355 -0.633 1.524 ----- RESID 25 (N): 3.342 ----- 2.433 -0.633 -2.596 ----- RESID 26 (V): 3.354 ----- -0.287 1.408 -0.680 ----- RESID 27 (K): -0.407 ----- 2.335 -0.688 3.121 ----- RESID 28 (A): 3.021 ----- 0.453 0.055 0.312 ----- RESID 29 (K): -0.666 ----- 1.827 0.122 1.665 ----- RESID 30 (I): 2.390 ----- -0.539 2.890 0.161 ----- RESID 31 (Q): 2.868 ----- 0.751 0.537 -0.543 ----- RESID 32 (D): 1.368 ----- -0.825 1.215 -1.792 ----- RESID 33 (K): 1.245 ----- 0.463 1.344 1.388 ----- RESID 34 (E): -4.499 ----- 2.356 0.112 -0.795 ----- RESID 35 (G): -0.317 ----- 0.024 0.496 ----- ----- RESID 36 (I): -0.171 ----- 0.239 0.176 -0.287 ----- RESID 37 (P): ----- ----- 0.879 -0.149 0.971 ----- RESID 38 (P): ----- ----- 0.320 1.139 1.316 ----- RESID 39 (D): 0.523 ----- 0.882 -0.776 -0.806 ----- RESID 40 (Q): 1.486 ----- 0.608 0.586 0.201 ----- RESID 41 (Q): 0.500 ----- 0.542 0.885 0.090 ----- RESID 42 (R): 1.445 ----- -1.400 0.107 -2.228 ----- RESID 43 (L): 6.339 ----- -0.178 0.102 2.416 ----- RESID 44 (I): 3.663 ----- 2.810 -1.374 -0.537 ----- RESID 45 (F): -2.650 ----- -0.860 0.333 1.714 ----- RESID 46 (A): 5.467 ----- -0.291 -0.399 0.436 ----- RESID 47 (G): 0.033 ----- -1.489 0.102 ----- ----- RESID 48 (K): -0.008 ----- -0.844 -0.826 -1.938 ----- RESID 49 (Q): 1.661 ----- 0.041 0.423 0.773 ----- RESID 50 (L): -4.864 ----- -0.028 -0.698 0.484 ----- RESID 51 (E): -1.808 ----- -0.424 -0.768 -0.287 ----- RESID 52 (D): -1.278 ----- -0.111 2.502 -0.190 ----- RESID 53 (G): -3.911 ----- 0.757 0.974 ----- ----- RESID 54 (R): 1.296 ----- -1.004 -1.933 1.495 ----- RESID 55 (T): -8.447 ----- 1.120 -4.108 4.116 ----- RESID 56 (L): -10.821 ----- 2.138 1.605 -2.299 ----- RESID 57 (S): -2.432 ----- 1.728 -0.838 -0.191 ----- RESID 58 (D): 4.862 ----- -0.742 1.939 -1.776 ----- RESID 59 (Y): -3.981 ----- 1.141 -2.267 1.916 ----- RESID 60 (N): 3.165 ----- -0.893 -0.378 1.536 ----- RESID 61 (I): -0.382 ----- -2.520 1.766 0.109 ----- RESID 62 (Q): -1.160 ----- -0.953 -0.477 2.097 ----- RESID 63 (K): -2.705 ----- 1.163 0.834 1.992 ----- RESID 64 (E): -0.549 ----- -0.265 1.561 -1.071 ----- RESID 65 (S): 1.129 ----- -2.791 1.868 0.631 ----- RESID 66 (T): 0.081 ----- -1.689 -1.005 0.163 ----- RESID 67 (L): 0.351 ----- -0.829 -0.247 1.007 ----- RESID 68 (H): -3.229 ----- 0.884 -0.296 -0.048 ----- RESID 69 (L): 1.419 ----- -0.327 1.226 -1.317 ----- RESID 70 (V): -10.869 ----- 1.496 -2.369 2.779 ----- RESID 71 (L): -4.412 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.659 ppm Count: 67 Average Difference: 0.569 +/- 3.642 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.260 ppm Count: 69 Average Difference: -0.211 +/- 1.252 ppm DATA CS_STAT_INFO CA RMS: 1.351 ppm Count: 69 Average Difference: 0.091 +/- 1.358 ppm DATA CS_STAT_INFO CB RMS: 1.524 ppm Count: 65 Average Difference: -0.151 +/- 1.528 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.995 124.995 118.715 6.280 RESID 2 (Q): C 175.129 175.129 175.427 -0.298 RESID 2 (Q): CA 54.151 54.151 55.377 -1.226 RESID 2 (Q): CB 31.512 31.512 30.204 1.308 RESID 3 (I): N 115.187 115.187 118.492 -3.305 RESID 3 (I): C 172.341 172.341 174.172 -1.831 RESID 3 (I): CA 58.782 58.782 60.044 -1.262 RESID 3 (I): CB 41.724 41.724 41.938 -0.214 RESID 4 (F): N 119.217 119.217 125.584 -6.367 RESID 4 (F): C 175.271 175.271 172.811 2.460 RESID 4 (F): CA 54.724 54.724 55.407 -0.683 RESID 4 (F): CB 41.420 41.420 42.644 -1.224 RESID 5 (V): N 120.981 120.981 125.609 -4.628 RESID 5 (V): C 175.475 175.475 173.442 2.033 RESID 5 (V): CA 59.985 59.985 60.929 -0.944 RESID 5 (V): CB 34.746 34.746 35.901 -1.155 RESID 6 (K): N 126.148 126.148 125.688 0.460 RESID 6 (K): C 177.162 177.162 175.928 1.234 RESID 6 (K): CA 53.411 53.411 54.604 -1.193 RESID 6 (K): CB 33.816 33.816 35.212 -1.396 RESID 7 (T): N 112.835 112.835 117.208 -4.373 RESID 7 (T): C 177.658 177.658 176.723 0.935 RESID 7 (T): CA 60.275 60.275 60.846 -0.570 RESID 7 (T): CB 70.196 70.196 70.068 0.128 RESID 8 (L): N 119.266 119.266 121.312 -2.046 RESID 8 (L): C 177.371 177.371 177.672 -0.301 RESID 8 (L): CA 57.281 57.281 56.676 0.605 RESID 8 (L): CB 42.393 42.393 41.411 0.982 RESID 9 (T): N 102.533 102.533 108.857 -6.324 RESID 9 (T): C 175.626 175.626 175.962 -0.336 RESID 9 (T): CA 60.939 60.939 61.844 -0.905 RESID 9 (T): CB 69.319 69.319 69.798 -0.479 RESID 10 (G): N 109.378 109.378 111.055 -1.677 RESID 10 (G): C 173.399 173.399 174.718 -1.319 RESID 10 (G): CA 44.919 44.919 45.418 -0.499 RESID 11 (K): N 122.170 122.170 121.960 0.210 RESID 11 (K): C 175.345 175.345 176.223 -0.878 RESID 11 (K): CA 56.455 56.455 56.883 -0.428 RESID 11 (K): CB 32.909 32.909 33.089 -0.180 RESID 12 (T): N 119.755 119.755 119.448 0.307 RESID 12 (T): C 174.369 174.369 174.251 0.118 RESID 12 (T): CA 62.752 62.752 62.437 0.315 RESID 12 (T): CB 69.600 69.600 68.804 0.796 RESID 13 (I): N 128.577 128.577 128.547 0.030 RESID 13 (I): C 175.206 175.206 173.964 1.242 RESID 13 (I): CA 59.786 59.786 60.084 -0.298 RESID 13 (I): CB 40.425 40.425 40.369 0.056 RESID 14 (T): N 124.443 124.443 121.691 2.752 RESID 14 (T): C 174.021 174.021 173.738 0.283 RESID 14 (T): CA 62.575 62.575 60.041 2.534 RESID 14 (T): CB 69.456 69.456 70.591 -1.135 RESID 15 (L): N 125.201 125.201 122.233 2.968 RESID 15 (L): C 174.061 174.061 175.869 -1.808 RESID 15 (L): CA 52.527 52.527 53.470 -0.943 RESID 15 (L): CB 46.336 46.336 43.843 2.493 RESID 16 (E): N 123.386 123.386 122.480 0.906 RESID 16 (E): C 175.078 175.078 174.702 0.376 RESID 16 (E): CA 54.227 54.227 55.733 -1.506 RESID 16 (E): CB 30.420 30.420 30.105 0.315 RESID 17 (V): N 118.752 118.752 122.971 -4.219 RESID 17 (V): C 175.053 175.053 173.586 1.467 RESID 17 (V): CA 58.614 58.614 59.626 -1.012 RESID 17 (V): CB 36.538 36.538 34.222 2.316 RESID 18 (E): N 119.002 119.002 120.538 -1.536 RESID 18 (E): C 175.268 175.268 175.285 -0.017 RESID 18 (E): CA 54.699 54.699 53.273 1.426 RESID 18 (E): CB 29.855 29.855 28.816 1.039 RESID 19 (P): C 177.480 177.480 176.977 0.503 RESID 19 (P): CA 65.786 65.786 64.268 1.518 RESID 19 (P): CB 32.203 32.203 31.628 0.575 RESID 20 (S): N 108.760 108.760 112.435 -3.675 RESID 20 (S): C 173.331 173.331 174.253 -0.922 RESID 20 (S): CA 57.116 57.116 58.738 -1.622 RESID 20 (S): CB 61.298 61.298 63.239 -1.941 RESID 21 (D): N 122.289 122.289 119.119 3.170 RESID 21 (D): C 176.559 176.559 175.194 1.365 RESID 21 (D): CA 56.652 56.652 55.462 1.190 RESID 21 (D): CB 38.542 38.542 39.198 -0.656 RESID 22 (T): N 106.584 106.584 108.740 -2.156 RESID 22 (T): C 176.291 176.291 176.496 -0.205 RESID 22 (T): CA 59.648 59.648 60.251 -0.603 RESID 22 (T): CB 70.782 70.782 71.103 -0.321 RESID 23 (I): N 121.744 121.744 126.581 -4.837 RESID 23 (I): C 179.237 179.237 178.134 1.103 RESID 23 (I): CA 61.844 61.844 64.440 -2.596 RESID 23 (I): CB 33.283 33.283 36.258 -2.975 RESID 24 (E): N 123.433 123.433 119.717 3.716 RESID 24 (E): C 178.873 178.873 178.907 -0.034 RESID 24 (E): CA 58.974 58.974 59.936 -0.962 RESID 24 (E): CB 30.615 30.615 29.131 1.484 RESID 25 (N): N 121.016 121.016 117.679 3.337 RESID 25 (N): C 180.408 180.408 177.977 2.431 RESID 25 (N): CA 55.296 55.296 56.105 -0.808 RESID 25 (N): CB 36.619 36.619 39.066 -2.447 RESID 26 (V): N 124.407 124.407 120.783 3.624 RESID 26 (V): C 177.380 177.380 177.703 -0.323 RESID 26 (V): CA 67.722 67.722 66.447 1.275 RESID 26 (V): CB 30.996 30.996 31.713 -0.717 RESID 27 (K): N 119.991 119.991 119.595 0.396 RESID 27 (K): C 180.822 180.822 178.586 2.236 RESID 27 (K): CA 58.952 58.952 59.440 -0.488 RESID 27 (K): CB 34.687 34.687 31.793 2.894 RESID 28 (A): N 122.173 122.173 120.647 1.526 RESID 28 (A): C 179.943 179.943 179.382 0.561 RESID 28 (A): CA 54.994 54.994 55.107 -0.113 RESID 28 (A): CB 18.446 18.446 18.320 0.126 RESID 29 (K): N 118.608 118.608 118.975 -0.367 RESID 29 (K): C 180.778 180.778 178.944 1.834 RESID 29 (K): CA 59.260 59.260 59.473 -0.213 RESID 29 (K): CB 33.897 33.897 32.217 1.680 RESID 30 (I): N 122.662 122.662 119.423 3.239 RESID 30 (I): C 177.453 177.453 177.978 -0.525 RESID 30 (I): CA 66.346 66.346 63.403 2.943 RESID 30 (I): CB 36.850 36.850 36.870 -0.020 RESID 31 (Q): N 122.791 122.791 119.945 2.846 RESID 31 (Q): C 179.163 179.163 178.241 0.922 RESID 31 (Q): CA 59.483 59.483 58.483 1.000 RESID 31 (Q): CB 28.051 28.051 28.709 -0.658 RESID 32 (D): N 121.376 121.376 119.578 1.798 RESID 32 (D): C 177.594 177.594 178.399 -0.805 RESID 32 (D): CA 57.854 57.854 56.899 0.955 RESID 32 (D): CB 38.739 38.739 40.967 -2.228 RESID 33 (K): N 119.963 119.963 118.483 1.480 RESID 33 (K): C 178.061 178.061 177.330 0.731 RESID 33 (K): CA 59.494 59.494 58.161 1.333 RESID 33 (K): CB 34.403 34.403 33.166 1.237 RESID 34 (E): N 112.029 112.029 115.915 -3.886 RESID 34 (E): C 177.386 177.386 174.994 2.392 RESID 34 (E): CA 55.006 55.006 55.082 -0.076 RESID 34 (E): CB 33.307 33.307 34.153 -0.846 RESID 35 (G): N 109.223 109.223 108.746 0.477 RESID 35 (G): C 173.934 173.934 173.444 0.490 RESID 35 (G): CA 45.964 45.964 45.455 0.509 RESID 36 (I): N 119.661 119.661 124.123 -4.462 RESID 36 (I): C 173.453 173.453 173.359 0.094 RESID 36 (I): CA 57.734 57.734 57.722 0.012 RESID 36 (I): CB 40.420 40.420 41.451 -1.031 RESID 37 (P): C 176.699 176.699 175.527 1.172 RESID 37 (P): CA 61.756 61.756 61.433 0.323 RESID 37 (P): CB 32.060 32.060 31.046 1.014 RESID 38 (P): C 178.414 178.414 178.208 0.206 RESID 38 (P): CA 66.435 66.435 65.102 1.333 RESID 38 (P): CB 33.006 33.006 32.018 0.988 RESID 39 (D): N 114.957 114.957 117.533 -2.576 RESID 39 (D): C 177.285 177.285 177.495 -0.210 RESID 39 (D): CA 55.350 55.350 56.486 -1.136 RESID 39 (D): CB 38.299 38.299 39.720 -1.421 RESID 40 (Q): N 117.762 117.762 115.788 1.974 RESID 40 (Q): C 175.906 175.906 174.910 0.996 RESID 40 (Q): CA 55.230 55.230 55.660 -0.430 RESID 40 (Q): CB 29.502 29.502 29.062 0.440 RESID 41 (Q): N 120.681 120.681 119.410 1.271 RESID 41 (Q): C 174.686 174.686 174.923 -0.237 RESID 41 (Q): CA 55.891 55.891 54.738 1.153 RESID 41 (Q): CB 30.670 30.670 30.063 0.607 RESID 42 (R): N 125.708 125.708 123.541 2.167 RESID 42 (R): C 173.531 173.531 174.862 -1.331 RESID 42 (R): CA 55.148 55.148 55.259 -0.111 RESID 42 (R): CB 30.753 30.753 32.738 -1.985 RESID 43 (L): N 126.959 126.959 118.711 8.248 RESID 43 (L): C 175.631 175.631 175.349 0.282 RESID 43 (L): CA 53.257 53.257 53.145 0.112 RESID 43 (L): CB 47.381 47.381 45.489 1.892 RESID 44 (I): N 119.272 119.272 119.188 0.084 RESID 44 (I): C 176.098 176.098 173.297 2.801 RESID 44 (I): CA 58.211 58.211 59.875 -1.664 RESID 44 (I): CB 41.466 41.466 41.998 -0.532 RESID 45 (F): N 123.683 123.683 128.575 -4.892 RESID 45 (F): C 173.634 173.634 174.420 -0.786 RESID 45 (F): CA 56.424 56.424 56.423 0.001 RESID 45 (F): CB 44.327 44.327 42.953 1.374 RESID 46 (A): N 135.683 135.683 128.725 6.958 RESID 46 (A): C 177.303 177.303 177.230 0.073 RESID 46 (A): CA 52.154 52.154 52.852 -0.698 RESID 46 (A): CB 16.523 16.523 16.278 0.245 RESID 47 (G): N 103.653 103.653 103.497 0.156 RESID 47 (G): C 173.479 173.479 174.882 -1.403 RESID 47 (G): CA 45.566 45.566 45.294 0.272 RESID 48 (K): N 122.542 122.542 124.655 -2.113 RESID 48 (K): C 174.995 174.995 176.278 -1.283 RESID 48 (K): CA 55.336 55.336 55.594 -0.258 RESID 48 (K): CB 31.402 31.402 32.483 -1.081 RESID 49 (Q): N 123.910 123.910 124.341 -0.431 RESID 49 (Q): C 175.717 175.717 175.127 0.590 RESID 49 (Q): CA 55.930 55.930 55.311 0.619 RESID 49 (Q): CB 30.277 30.277 28.525 1.752 RESID 50 (L): N 123.942 123.942 127.914 -3.972 RESID 50 (L): C 176.418 176.418 176.453 -0.035 RESID 50 (L): CA 54.097 54.097 54.899 -0.802 RESID 50 (L): CB 41.271 41.271 41.004 0.267 RESID 51 (E): N 123.530 123.530 125.229 -1.699 RESID 51 (E): C 177.113 177.113 177.364 -0.251 RESID 51 (E): CA 55.885 55.885 55.599 0.286 RESID 51 (E): CB 29.933 29.933 30.416 -0.483 RESID 52 (D): N 118.613 118.613 120.056 -1.443 RESID 52 (D): C 175.901 175.901 176.077 -0.176 RESID 52 (D): CA 57.657 57.657 55.534 2.123 RESID 52 (D): CB 39.653 39.653 39.562 0.091 RESID 53 (G): N 100.907 100.907 105.866 -4.959 RESID 53 (G): C 174.864 174.864 173.424 1.440 RESID 53 (G): CA 45.569 45.569 44.453 1.116 RESID 54 (R): N 120.839 120.839 120.002 0.837 RESID 54 (R): C 175.028 175.028 176.340 -1.312 RESID 54 (R): CA 53.399 53.399 55.024 -1.625 RESID 54 (R): CB 32.641 32.641 31.344 1.297 RESID 55 (T): N 107.625 107.625 118.938 -11.313 RESID 55 (T): C 176.443 176.443 174.787 1.656 RESID 55 (T): CA 59.622 59.622 63.772 -4.150 RESID 55 (T): CB 73.519 73.519 69.575 3.944 RESID 56 (L): N 117.418 117.418 126.835 -9.417 RESID 56 (L): C 180.338 180.338 178.408 1.930 RESID 56 (L): CA 58.330 58.330 56.982 1.348 RESID 56 (L): CB 39.711 39.711 41.789 -2.079 RESID 57 (S): N 112.187 112.187 114.932 -2.745 RESID 57 (S): C 178.403 178.403 176.036 2.367 RESID 57 (S): CA 60.751 60.751 61.302 -0.551 RESID 57 (S): CB 62.656 62.656 62.768 -0.112 RESID 58 (D): N 125.051 125.051 120.539 4.512 RESID 58 (D): C 176.085 176.085 177.174 -1.089 RESID 58 (D): CA 57.592 57.592 56.655 0.937 RESID 58 (D): CB 38.834 38.834 40.790 -1.956 RESID 59 (Y): N 113.039 113.039 115.847 -2.808 RESID 59 (Y): C 175.980 175.980 175.708 0.272 RESID 59 (Y): CA 57.117 57.117 57.788 -0.671 RESID 59 (Y): CB 40.451 40.451 37.993 2.458 RESID 60 (N): N 117.395 117.395 116.791 0.604 RESID 60 (N): C 174.090 174.090 174.672 -0.582 RESID 60 (N): CA 53.685 53.685 53.937 -0.252 RESID 60 (N): CB 37.668 37.668 37.230 0.438 RESID 61 (I): N 118.676 118.676 118.688 -0.012 RESID 61 (I): C 174.143 174.143 176.109 -1.966 RESID 61 (I): CA 62.910 62.910 61.483 1.427 RESID 61 (I): CB 36.447 36.447 36.870 -0.423 RESID 62 (Q): N 125.804 125.804 126.805 -1.001 RESID 62 (Q): C 175.238 175.238 176.463 -1.225 RESID 62 (Q): CA 53.591 53.591 54.275 -0.684 RESID 62 (Q): CB 32.176 32.176 29.638 2.538 RESID 63 (K): N 119.391 119.391 121.122 -1.731 RESID 63 (K): C 176.583 176.583 175.361 1.222 RESID 63 (K): CA 58.439 58.439 57.696 0.744 RESID 63 (K): CB 32.841 32.841 30.519 2.322 RESID 64 (E): N 114.930 114.930 113.718 1.212 RESID 64 (E): C 174.910 174.910 175.370 -0.460 RESID 64 (E): CA 58.210 58.210 56.608 1.602 RESID 64 (E): CB 26.087 26.087 27.107 -1.020 RESID 65 (S): N 115.678 115.678 112.750 2.928 RESID 65 (S): C 171.997 171.997 174.995 -2.998 RESID 65 (S): CA 61.259 61.259 59.081 2.178 RESID 65 (S): CB 65.081 65.081 64.290 0.791 RESID 66 (T): N 118.225 118.225 117.139 1.086 RESID 66 (T): C 172.934 172.934 174.737 -1.803 RESID 66 (T): CA 62.542 62.542 62.031 0.511 RESID 66 (T): CB 69.996 69.996 69.451 0.545 RESID 67 (L): N 128.926 128.926 129.686 -0.760 RESID 67 (L): C 175.489 175.489 175.896 -0.407 RESID 67 (L): CA 53.446 53.446 53.602 -0.156 RESID 67 (L): CB 44.469 44.469 43.113 1.356 RESID 68 (H): N 117.795 117.795 123.873 -6.078 RESID 68 (H): C 175.598 175.598 173.914 1.684 RESID 68 (H): CA 54.470 54.470 55.372 -0.902 RESID 68 (H): CB 30.406 30.406 31.735 -1.329 RESID 69 (L): N 125.977 125.977 125.966 0.011 RESID 69 (L): C 176.381 176.381 175.744 0.637 RESID 69 (L): CA 55.244 55.244 53.845 1.399 RESID 69 (L): CB 41.876 41.876 43.409 -1.533 RESID 70 (V): N 112.216 112.216 116.813 -4.597 RESID 70 (V): C 176.198 176.198 175.920 0.278 RESID 70 (V): CA 58.852 58.852 60.735 -1.883 RESID 70 (V): CB 36.273 36.273 33.309 2.965 RESID 71 (L): N 119.738 119.738 122.151 -2.413 N HA C CA CB H RESID 3 (I): -3.305 ----- -1.831 -1.262 -0.214 ----- RESID 4 (F): -6.367 ----- 2.460 -0.683 -1.224 ----- RESID 5 (V): -4.628 ----- 2.033 -0.944 -1.155 ----- RESID 6 (K): 0.460 ----- 1.234 -1.193 -1.396 ----- RESID 7 (T): -4.373 ----- 0.935 -0.570 0.128 ----- RESID 8 (L): -2.046 ----- -0.301 0.605 0.982 ----- RESID 9 (T): -6.324 ----- -0.336 -0.905 -0.479 ----- RESID 10 (G): -1.677 ----- -1.319 -0.499 ----- ----- RESID 11 (K): 0.210 ----- -0.878 -0.428 -0.180 ----- RESID 12 (T): 0.307 ----- 0.118 0.315 0.796 ----- RESID 13 (I): 0.030 ----- 1.242 -0.298 0.056 ----- RESID 14 (T): 2.752 ----- 0.283 2.534 -1.135 ----- RESID 15 (L): 2.968 ----- -1.808 -0.943 2.493 ----- RESID 16 (E): 0.906 ----- 0.376 -1.506 0.315 ----- RESID 17 (V): -4.219 ----- 1.467 -1.012 2.316 ----- RESID 18 (E): -1.536 ----- -0.017 1.426 1.039 ----- RESID 19 (P): ----- ----- 0.503 1.518 0.575 ----- RESID 20 (S): -3.675 ----- -0.922 -1.622 -1.941 ----- RESID 21 (D): 3.170 ----- 1.365 1.190 -0.656 ----- RESID 22 (T): -2.156 ----- -0.205 -0.603 -0.321 ----- RESID 23 (I): -4.837 ----- 1.103 -2.596 -2.975 ----- RESID 24 (E): 3.716 ----- -0.034 -0.962 1.484 ----- RESID 25 (N): 3.337 ----- 2.431 -0.808 -2.447 ----- RESID 26 (V): 3.624 ----- -0.323 1.275 -0.717 ----- RESID 27 (K): 0.396 ----- 2.236 -0.488 2.894 ----- RESID 28 (A): 1.526 ----- 0.561 -0.113 0.126 ----- RESID 29 (K): -0.367 ----- 1.834 -0.213 1.680 ----- RESID 30 (I): 3.239 ----- -0.525 2.943 -0.020 ----- RESID 31 (Q): 2.846 ----- 0.922 1.000 -0.658 ----- RESID 32 (D): 1.798 ----- -0.805 0.955 -2.228 ----- RESID 33 (K): 1.480 ----- 0.731 1.333 1.237 ----- RESID 34 (E): -3.886 ----- 2.392 -0.076 -0.846 ----- RESID 35 (G): 0.477 ----- 0.490 0.509 ----- ----- RESID 36 (I): -4.462 ----- 0.094 0.012 -1.031 ----- RESID 37 (P): ----- ----- 1.172 0.323 1.014 ----- RESID 38 (P): ----- ----- 0.206 1.333 0.988 ----- RESID 39 (D): -2.576 ----- -0.210 -1.136 -1.421 ----- RESID 40 (Q): 1.974 ----- 0.996 -0.430 0.440 ----- RESID 41 (Q): 1.271 ----- -0.237 1.153 0.607 ----- RESID 42 (R): 2.167 ----- -1.331 -0.111 -1.985 ----- RESID 43 (L): 8.248 ----- 0.282 0.112 1.892 ----- RESID 44 (I): 0.084 ----- 2.801 -1.664 -0.532 ----- RESID 45 (F): -4.892 ----- -0.786 0.001 1.374 ----- RESID 46 (A): 6.958 ----- 0.073 -0.698 0.245 ----- RESID 47 (G): 0.156 ----- -1.403 0.272 ----- ----- RESID 48 (K): -2.113 ----- -1.283 -0.258 -1.081 ----- RESID 49 (Q): -0.431 ----- 0.590 0.619 1.752 ----- RESID 50 (L): -3.972 ----- -0.035 -0.802 0.267 ----- RESID 51 (E): -1.699 ----- -0.251 0.286 -0.483 ----- RESID 52 (D): -1.443 ----- -0.176 2.123 0.091 ----- RESID 53 (G): -4.959 ----- 1.440 1.116 ----- ----- RESID 54 (R): 0.837 ----- -1.312 -1.625 1.297 ----- RESID 55 (T): -11.313 ----- 1.656 -4.150 3.944 ----- RESID 56 (L): -9.417 ----- 1.930 1.348 -2.079 ----- RESID 57 (S): -2.745 ----- 2.367 -0.551 -0.112 ----- RESID 58 (D): 4.512 ----- -1.089 0.937 -1.956 ----- RESID 59 (Y): -2.808 ----- 0.272 -0.671 2.458 ----- RESID 60 (N): 0.604 ----- -0.582 -0.252 0.438 ----- RESID 61 (I): -0.012 ----- -1.966 1.427 -0.423 ----- RESID 62 (Q): -1.001 ----- -1.225 -0.684 2.538 ----- RESID 63 (K): -1.731 ----- 1.222 0.744 2.322 ----- RESID 64 (E): 1.212 ----- -0.460 1.602 -1.020 ----- RESID 65 (S): 2.928 ----- -2.998 2.178 0.791 ----- RESID 66 (T): 1.086 ----- -1.803 0.511 0.545 ----- RESID 67 (L): -0.760 ----- -0.407 -0.156 1.356 ----- RESID 68 (H): -6.078 ----- 1.684 -0.902 -1.329 ----- RESID 69 (L): 0.011 ----- 0.637 1.399 -1.533 ----- RESID 70 (V): -4.597 ----- 0.278 -1.883 2.965 ----- RESID 71 (L): -2.413 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.682 ppm Count: 67 Average Difference: 0.705 +/- 3.641 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.264 ppm Count: 69 Average Difference: -0.221 +/- 1.254 ppm DATA CS_STAT_INFO CA RMS: 1.237 ppm Count: 69 Average Difference: 0.026 +/- 1.245 ppm DATA CS_STAT_INFO CB RMS: 1.487 ppm Count: 65 Average Difference: -0.172 +/- 1.489 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.995 124.995 121.071 3.924 RESID 2 (Q): C 175.129 175.129 175.592 -0.463 RESID 2 (Q): CA 54.151 54.151 55.147 -0.996 RESID 2 (Q): CB 31.512 31.512 30.403 1.109 RESID 3 (I): N 115.187 115.187 118.865 -3.678 RESID 3 (I): C 172.341 172.341 174.237 -1.896 RESID 3 (I): CA 58.782 58.782 60.234 -1.452 RESID 3 (I): CB 41.724 41.724 41.892 -0.168 RESID 4 (F): N 119.217 119.217 125.707 -6.490 RESID 4 (F): C 175.271 175.271 173.151 2.120 RESID 4 (F): CA 54.724 54.724 55.558 -0.834 RESID 4 (F): CB 41.420 41.420 42.576 -1.156 RESID 5 (V): N 120.981 120.981 125.504 -4.523 RESID 5 (V): C 175.475 175.475 173.205 2.270 RESID 5 (V): CA 59.985 59.985 60.517 -0.532 RESID 5 (V): CB 34.746 34.746 35.682 -0.936 RESID 6 (K): N 126.148 126.148 125.467 0.681 RESID 6 (K): C 177.162 177.162 175.725 1.437 RESID 6 (K): CA 53.411 53.411 55.116 -1.705 RESID 6 (K): CB 33.816 33.816 34.681 -0.865 RESID 7 (T): N 112.835 112.835 115.717 -2.882 RESID 7 (T): C 177.658 177.658 175.816 1.842 RESID 7 (T): CA 60.275 60.275 59.466 0.809 RESID 7 (T): CB 70.196 70.196 70.872 -0.676 RESID 8 (L): N 119.266 119.266 121.923 -2.657 RESID 8 (L): C 177.371 177.371 177.369 0.002 RESID 8 (L): CA 57.281 57.281 56.972 0.309 RESID 8 (L): CB 42.393 42.393 40.206 2.187 RESID 9 (T): N 102.533 102.533 112.047 -9.514 RESID 9 (T): C 175.626 175.626 175.974 -0.348 RESID 9 (T): CA 60.939 60.939 62.094 -1.155 RESID 9 (T): CB 69.319 69.319 69.151 0.168 RESID 10 (G): N 109.378 109.378 109.623 -0.245 RESID 10 (G): C 173.399 173.399 174.151 -0.752 RESID 10 (G): CA 44.919 44.919 45.449 -0.530 RESID 11 (K): N 122.170 122.170 120.744 1.426 RESID 11 (K): C 175.345 175.345 175.906 -0.561 RESID 11 (K): CA 56.455 56.455 55.373 1.081 RESID 11 (K): CB 32.909 32.909 33.798 -0.889 RESID 12 (T): N 119.755 119.755 119.088 0.667 RESID 12 (T): C 174.369 174.369 174.339 0.030 RESID 12 (T): CA 62.752 62.752 62.801 -0.049 RESID 12 (T): CB 69.600 69.600 69.290 0.310 RESID 13 (I): N 128.577 128.577 130.947 -2.370 RESID 13 (I): C 175.206 175.206 173.933 1.273 RESID 13 (I): CA 59.786 59.786 60.252 -0.466 RESID 13 (I): CB 40.425 40.425 40.620 -0.195 RESID 14 (T): N 124.443 124.443 121.571 2.872 RESID 14 (T): C 174.021 174.021 173.937 0.084 RESID 14 (T): CA 62.575 62.575 60.362 2.213 RESID 14 (T): CB 69.456 69.456 70.581 -1.125 RESID 15 (L): N 125.201 125.201 124.971 0.230 RESID 15 (L): C 174.061 174.061 176.118 -2.057 RESID 15 (L): CA 52.527 52.527 53.482 -0.955 RESID 15 (L): CB 46.336 46.336 44.398 1.938 RESID 16 (E): N 123.386 123.386 121.966 1.420 RESID 16 (E): C 175.078 175.078 174.892 0.186 RESID 16 (E): CA 54.227 54.227 56.069 -1.842 RESID 16 (E): CB 30.420 30.420 29.966 0.454 RESID 17 (V): N 118.752 118.752 123.107 -4.355 RESID 17 (V): C 175.053 175.053 173.797 1.256 RESID 17 (V): CA 58.614 58.614 59.949 -1.335 RESID 17 (V): CB 36.538 36.538 35.988 0.550 RESID 18 (E): N 119.002 119.002 121.367 -2.365 RESID 18 (E): C 175.268 175.268 175.402 -0.134 RESID 18 (E): CA 54.699 54.699 53.012 1.687 RESID 18 (E): CB 29.855 29.855 28.923 0.932 RESID 19 (P): C 177.480 177.480 176.990 0.490 RESID 19 (P): CA 65.786 65.786 64.659 1.127 RESID 19 (P): CB 32.203 32.203 31.748 0.455 RESID 20 (S): N 108.760 108.760 112.964 -4.204 RESID 20 (S): C 173.331 173.331 174.519 -1.188 RESID 20 (S): CA 57.116 57.116 60.364 -3.248 RESID 20 (S): CB 61.298 61.298 63.381 -2.083 RESID 21 (D): N 122.289 122.289 119.533 2.756 RESID 21 (D): C 176.559 176.559 175.139 1.420 RESID 21 (D): CA 56.652 56.652 55.532 1.120 RESID 21 (D): CB 38.542 38.542 40.120 -1.578 RESID 22 (T): N 106.584 106.584 110.156 -3.572 RESID 22 (T): C 176.291 176.291 176.298 -0.007 RESID 22 (T): CA 59.648 59.648 61.303 -1.655 RESID 22 (T): CB 70.782 70.782 70.541 0.241 RESID 23 (I): N 121.744 121.744 125.016 -3.272 RESID 23 (I): C 179.237 179.237 177.668 1.569 RESID 23 (I): CA 61.844 61.844 65.186 -3.342 RESID 23 (I): CB 33.283 33.283 36.684 -3.401 RESID 24 (E): N 123.433 123.433 120.115 3.318 RESID 24 (E): C 178.873 178.873 178.720 0.153 RESID 24 (E): CA 58.974 58.974 59.584 -0.610 RESID 24 (E): CB 30.615 30.615 29.178 1.437 RESID 25 (N): N 121.016 121.016 118.304 2.712 RESID 25 (N): C 180.408 180.408 178.197 2.211 RESID 25 (N): CA 55.296 55.296 55.907 -0.611 RESID 25 (N): CB 36.619 36.619 39.046 -2.427 RESID 26 (V): N 124.407 124.407 121.057 3.350 RESID 26 (V): C 177.380 177.380 177.740 -0.360 RESID 26 (V): CA 67.722 67.722 66.442 1.280 RESID 26 (V): CB 30.996 30.996 31.834 -0.838 RESID 27 (K): N 119.991 119.991 120.028 -0.037 RESID 27 (K): C 180.822 180.822 178.358 2.464 RESID 27 (K): CA 58.952 58.952 59.450 -0.498 RESID 27 (K): CB 34.687 34.687 31.697 2.990 RESID 28 (A): N 122.173 122.173 120.408 1.765 RESID 28 (A): C 179.943 179.943 179.386 0.557 RESID 28 (A): CA 54.994 54.994 55.217 -0.223 RESID 28 (A): CB 18.446 18.446 18.368 0.078 RESID 29 (K): N 118.608 118.608 119.063 -0.455 RESID 29 (K): C 180.778 180.778 179.244 1.534 RESID 29 (K): CA 59.260 59.260 59.367 -0.107 RESID 29 (K): CB 33.897 33.897 32.278 1.619 RESID 30 (I): N 122.662 122.662 120.005 2.657 RESID 30 (I): C 177.453 177.453 177.802 -0.349 RESID 30 (I): CA 66.346 66.346 63.372 2.974 RESID 30 (I): CB 36.850 36.850 36.646 0.204 RESID 31 (Q): N 122.791 122.791 120.133 2.658 RESID 31 (Q): C 179.163 179.163 178.217 0.946 RESID 31 (Q): CA 59.483 59.483 58.829 0.654 RESID 31 (Q): CB 28.051 28.051 28.725 -0.674 RESID 32 (D): N 121.376 121.376 119.888 1.488 RESID 32 (D): C 177.594 177.594 178.471 -0.877 RESID 32 (D): CA 57.854 57.854 56.595 1.259 RESID 32 (D): CB 38.739 38.739 40.516 -1.777 RESID 33 (K): N 119.963 119.963 119.180 0.783 RESID 33 (K): C 178.061 178.061 177.389 0.672 RESID 33 (K): CA 59.494 59.494 57.861 1.633 RESID 33 (K): CB 34.403 34.403 32.848 1.555 RESID 34 (E): N 112.029 112.029 115.943 -3.914 RESID 34 (E): C 177.386 177.386 175.369 2.017 RESID 34 (E): CA 55.006 55.006 55.018 -0.012 RESID 34 (E): CB 33.307 33.307 33.889 -0.582 RESID 35 (G): N 109.223 109.223 109.145 0.078 RESID 35 (G): C 173.934 173.934 173.580 0.354 RESID 35 (G): CA 45.964 45.964 45.735 0.229 RESID 36 (I): N 119.661 119.661 124.389 -4.728 RESID 36 (I): C 173.453 173.453 173.423 0.030 RESID 36 (I): CA 57.734 57.734 57.677 0.057 RESID 36 (I): CB 40.420 40.420 41.795 -1.375 RESID 37 (P): C 176.699 176.699 175.745 0.954 RESID 37 (P): CA 61.756 61.756 61.613 0.143 RESID 37 (P): CB 32.060 32.060 31.280 0.780 RESID 38 (P): C 178.414 178.414 178.034 0.380 RESID 38 (P): CA 66.435 66.435 65.136 1.299 RESID 38 (P): CB 33.006 33.006 31.793 1.213 RESID 39 (D): N 114.957 114.957 115.142 -0.185 RESID 39 (D): C 177.285 177.285 177.020 0.265 RESID 39 (D): CA 55.350 55.350 56.084 -0.734 RESID 39 (D): CB 38.299 38.299 40.026 -1.727 RESID 40 (Q): N 117.762 117.762 117.040 0.722 RESID 40 (Q): C 175.906 175.906 175.728 0.178 RESID 40 (Q): CA 55.230 55.230 56.232 -1.002 RESID 40 (Q): CB 29.502 29.502 29.634 -0.132 RESID 41 (Q): N 120.681 120.681 119.761 0.920 RESID 41 (Q): C 174.686 174.686 174.453 0.233 RESID 41 (Q): CA 55.891 55.891 55.732 0.159 RESID 41 (Q): CB 30.670 30.670 29.662 1.008 RESID 42 (R): N 125.708 125.708 124.449 1.259 RESID 42 (R): C 173.531 173.531 174.496 -0.965 RESID 42 (R): CA 55.148 55.148 55.483 -0.335 RESID 42 (R): CB 30.753 30.753 32.339 -1.586 RESID 43 (L): N 126.959 126.959 125.974 0.985 RESID 43 (L): C 175.631 175.631 175.123 0.508 RESID 43 (L): CA 53.257 53.257 54.447 -1.190 RESID 43 (L): CB 47.381 47.381 45.804 1.577 RESID 44 (I): N 119.272 119.272 121.696 -2.424 RESID 44 (I): C 176.098 176.098 173.971 2.127 RESID 44 (I): CA 58.211 58.211 60.342 -2.131 RESID 44 (I): CB 41.466 41.466 41.629 -0.163 RESID 45 (F): N 123.683 123.683 125.432 -1.749 RESID 45 (F): C 173.634 173.634 173.973 -0.339 RESID 45 (F): CA 56.424 56.424 57.099 -0.675 RESID 45 (F): CB 44.327 44.327 43.479 0.848 RESID 46 (A): N 135.683 135.683 128.671 7.012 RESID 46 (A): C 177.303 177.303 177.417 -0.114 RESID 46 (A): CA 52.154 52.154 52.658 -0.504 RESID 46 (A): CB 16.523 16.523 16.140 0.383 RESID 47 (G): N 103.653 103.653 103.956 -0.303 RESID 47 (G): C 173.479 173.479 175.009 -1.530 RESID 47 (G): CA 45.566 45.566 45.670 -0.104 RESID 48 (K): N 122.542 122.542 124.208 -1.666 RESID 48 (K): C 174.995 174.995 176.075 -1.080 RESID 48 (K): CA 55.336 55.336 55.697 -0.361 RESID 48 (K): CB 31.402 31.402 33.009 -1.607 RESID 49 (Q): N 123.910 123.910 123.564 0.346 RESID 49 (Q): C 175.717 175.717 175.235 0.482 RESID 49 (Q): CA 55.930 55.930 54.957 0.973 RESID 49 (Q): CB 30.277 30.277 28.677 1.600 RESID 50 (L): N 123.942 123.942 126.922 -2.980 RESID 50 (L): C 176.418 176.418 176.722 -0.304 RESID 50 (L): CA 54.097 54.097 54.792 -0.695 RESID 50 (L): CB 41.271 41.271 41.730 -0.459 RESID 51 (E): N 123.530 123.530 125.300 -1.770 RESID 51 (E): C 177.113 177.113 176.431 0.682 RESID 51 (E): CA 55.885 55.885 55.888 -0.003 RESID 51 (E): CB 29.933 29.933 30.263 -0.330 RESID 52 (D): N 118.613 118.613 118.825 -0.212 RESID 52 (D): C 175.901 175.901 176.170 -0.269 RESID 52 (D): CA 57.657 57.657 55.459 2.198 RESID 52 (D): CB 39.653 39.653 40.001 -0.348 RESID 53 (G): N 100.907 100.907 103.300 -2.393 RESID 53 (G): C 174.864 174.864 173.845 1.019 RESID 53 (G): CA 45.569 45.569 44.495 1.074 RESID 54 (R): N 120.839 120.839 119.425 1.414 RESID 54 (R): C 175.028 175.028 176.032 -1.004 RESID 54 (R): CA 53.399 53.399 55.303 -1.904 RESID 54 (R): CB 32.641 32.641 31.705 0.936 RESID 55 (T): N 107.625 107.625 116.720 -9.095 RESID 55 (T): C 176.443 176.443 175.025 1.418 RESID 55 (T): CA 59.622 59.622 64.122 -4.500 RESID 55 (T): CB 73.519 73.519 69.501 4.018 RESID 56 (L): N 117.418 117.418 127.345 -9.927 RESID 56 (L): C 180.338 180.338 178.112 2.226 RESID 56 (L): CA 58.330 58.330 56.887 1.443 RESID 56 (L): CB 39.711 39.711 42.044 -2.333 RESID 57 (S): N 112.187 112.187 114.870 -2.683 RESID 57 (S): C 178.403 178.403 176.562 1.841 RESID 57 (S): CA 60.751 60.751 61.557 -0.806 RESID 57 (S): CB 62.656 62.656 62.850 -0.194 RESID 58 (D): N 125.051 125.051 121.135 3.916 RESID 58 (D): C 176.085 176.085 177.322 -1.237 RESID 58 (D): CA 57.592 57.592 56.250 1.342 RESID 58 (D): CB 38.834 38.834 40.370 -1.536 RESID 59 (Y): N 113.039 113.039 116.890 -3.851 RESID 59 (Y): C 175.980 175.980 174.770 1.210 RESID 59 (Y): CA 57.117 57.117 58.923 -1.806 RESID 59 (Y): CB 40.451 40.451 38.325 2.126 RESID 60 (N): N 117.395 117.395 115.214 2.181 RESID 60 (N): C 174.090 174.090 174.639 -0.549 RESID 60 (N): CA 53.685 53.685 54.075 -0.390 RESID 60 (N): CB 37.668 37.668 37.303 0.365 RESID 61 (I): N 118.676 118.676 117.739 0.937 RESID 61 (I): C 174.143 174.143 175.791 -1.648 RESID 61 (I): CA 62.910 62.910 60.702 2.208 RESID 61 (I): CB 36.447 36.447 37.593 -1.146 RESID 62 (Q): N 125.804 125.804 124.932 0.872 RESID 62 (Q): C 175.238 175.238 176.780 -1.542 RESID 62 (Q): CA 53.591 53.591 54.860 -1.269 RESID 62 (Q): CB 32.176 32.176 30.624 1.552 RESID 63 (K): N 119.391 119.391 122.440 -3.049 RESID 63 (K): C 176.583 176.583 175.820 0.763 RESID 63 (K): CA 58.439 58.439 57.774 0.665 RESID 63 (K): CB 32.841 32.841 30.332 2.509 RESID 64 (E): N 114.930 114.930 113.380 1.550 RESID 64 (E): C 174.910 174.910 175.424 -0.514 RESID 64 (E): CA 58.210 58.210 56.923 1.287 RESID 64 (E): CB 26.087 26.087 27.113 -1.026 RESID 65 (S): N 115.678 115.678 115.257 0.421 RESID 65 (S): C 171.997 171.997 174.515 -2.518 RESID 65 (S): CA 61.259 61.259 59.812 1.447 RESID 65 (S): CB 65.081 65.081 64.628 0.453 RESID 66 (T): N 118.225 118.225 115.235 2.990 RESID 66 (T): C 172.934 172.934 174.141 -1.207 RESID 66 (T): CA 62.542 62.542 61.563 0.979 RESID 66 (T): CB 69.996 69.996 69.335 0.660 RESID 67 (L): N 128.926 128.926 128.696 0.230 RESID 67 (L): C 175.489 175.489 176.208 -0.719 RESID 67 (L): CA 53.446 53.446 53.765 -0.319 RESID 67 (L): CB 44.469 44.469 43.982 0.487 RESID 68 (H): N 117.795 117.795 120.643 -2.848 RESID 68 (H): C 175.598 175.598 174.185 1.413 RESID 68 (H): CA 54.470 54.470 55.491 -1.021 RESID 68 (H): CB 30.406 30.406 32.099 -1.693 RESID 69 (L): N 125.977 125.977 122.039 3.938 RESID 69 (L): C 176.381 176.381 175.829 0.552 RESID 69 (L): CA 55.244 55.244 54.311 0.933 RESID 69 (L): CB 41.876 41.876 43.446 -1.570 RESID 70 (V): N 112.216 112.216 120.060 -7.844 RESID 70 (V): C 176.198 176.198 174.510 1.688 RESID 70 (V): CA 58.852 58.852 60.716 -1.864 RESID 70 (V): CB 36.273 36.273 34.922 1.351 RESID 71 (L): N 119.738 119.738 123.389 -3.651 N HA C CA CB H RESID 3 (I): -3.678 ----- -1.896 -1.452 -0.168 ----- RESID 4 (F): -6.490 ----- 2.120 -0.834 -1.156 ----- RESID 5 (V): -4.523 ----- 2.270 -0.532 -0.936 ----- RESID 6 (K): 0.681 ----- 1.437 -1.705 -0.865 ----- RESID 7 (T): -2.882 ----- 1.842 0.809 -0.676 ----- RESID 8 (L): -2.657 ----- 0.002 0.309 2.187 ----- RESID 9 (T): -9.514 ----- -0.348 -1.155 0.168 ----- RESID 10 (G): -0.245 ----- -0.752 -0.530 ----- ----- RESID 11 (K): 1.426 ----- -0.561 1.081 -0.889 ----- RESID 12 (T): 0.667 ----- 0.030 -0.049 0.310 ----- RESID 13 (I): -2.370 ----- 1.273 -0.466 -0.195 ----- RESID 14 (T): 2.872 ----- 0.084 2.213 -1.125 ----- RESID 15 (L): 0.230 ----- -2.057 -0.955 1.938 ----- RESID 16 (E): 1.420 ----- 0.186 -1.842 0.454 ----- RESID 17 (V): -4.355 ----- 1.256 -1.335 0.550 ----- RESID 18 (E): -2.365 ----- -0.134 1.687 0.932 ----- RESID 19 (P): ----- ----- 0.490 1.127 0.455 ----- RESID 20 (S): -4.204 ----- -1.188 -3.248 -2.083 ----- RESID 21 (D): 2.756 ----- 1.420 1.120 -1.578 ----- RESID 22 (T): -3.572 ----- -0.007 -1.655 0.241 ----- RESID 23 (I): -3.272 ----- 1.569 -3.342 -3.401 ----- RESID 24 (E): 3.318 ----- 0.153 -0.610 1.437 ----- RESID 25 (N): 2.712 ----- 2.211 -0.611 -2.427 ----- RESID 26 (V): 3.350 ----- -0.360 1.280 -0.838 ----- RESID 27 (K): -0.037 ----- 2.464 -0.498 2.990 ----- RESID 28 (A): 1.765 ----- 0.557 -0.223 0.078 ----- RESID 29 (K): -0.455 ----- 1.534 -0.107 1.619 ----- RESID 30 (I): 2.657 ----- -0.349 2.974 0.204 ----- RESID 31 (Q): 2.658 ----- 0.946 0.654 -0.674 ----- RESID 32 (D): 1.488 ----- -0.877 1.259 -1.777 ----- RESID 33 (K): 0.783 ----- 0.672 1.633 1.555 ----- RESID 34 (E): -3.914 ----- 2.017 -0.012 -0.582 ----- RESID 35 (G): 0.078 ----- 0.354 0.229 ----- ----- RESID 36 (I): -4.728 ----- 0.030 0.057 -1.375 ----- RESID 37 (P): ----- ----- 0.954 0.143 0.780 ----- RESID 38 (P): ----- ----- 0.380 1.299 1.213 ----- RESID 39 (D): -0.185 ----- 0.265 -0.734 -1.727 ----- RESID 40 (Q): 0.722 ----- 0.178 -1.002 -0.132 ----- RESID 41 (Q): 0.920 ----- 0.233 0.159 1.008 ----- RESID 42 (R): 1.259 ----- -0.965 -0.335 -1.586 ----- RESID 43 (L): 0.985 ----- 0.508 -1.190 1.577 ----- RESID 44 (I): -2.424 ----- 2.127 -2.131 -0.163 ----- RESID 45 (F): -1.749 ----- -0.339 -0.675 0.848 ----- RESID 46 (A): 7.012 ----- -0.114 -0.504 0.383 ----- RESID 47 (G): -0.303 ----- -1.530 -0.104 ----- ----- RESID 48 (K): -1.666 ----- -1.080 -0.361 -1.607 ----- RESID 49 (Q): 0.346 ----- 0.482 0.973 1.600 ----- RESID 50 (L): -2.980 ----- -0.304 -0.695 -0.459 ----- RESID 51 (E): -1.770 ----- 0.682 -0.003 -0.330 ----- RESID 52 (D): -0.212 ----- -0.269 2.198 -0.348 ----- RESID 53 (G): -2.393 ----- 1.019 1.074 ----- ----- RESID 54 (R): 1.414 ----- -1.004 -1.904 0.936 ----- RESID 55 (T): -9.095 ----- 1.418 -4.500 4.018 ----- RESID 56 (L): -9.927 ----- 2.226 1.443 -2.333 ----- RESID 57 (S): -2.683 ----- 1.841 -0.806 -0.194 ----- RESID 58 (D): 3.916 ----- -1.237 1.342 -1.536 ----- RESID 59 (Y): -3.851 ----- 1.210 -1.806 2.126 ----- RESID 60 (N): 2.181 ----- -0.549 -0.390 0.365 ----- RESID 61 (I): 0.937 ----- -1.648 2.208 -1.146 ----- RESID 62 (Q): 0.872 ----- -1.542 -1.269 1.552 ----- RESID 63 (K): -3.049 ----- 0.763 0.665 2.509 ----- RESID 64 (E): 1.550 ----- -0.514 1.287 -1.026 ----- RESID 65 (S): 0.421 ----- -2.518 1.447 0.453 ----- RESID 66 (T): 2.990 ----- -1.207 0.979 0.660 ----- RESID 67 (L): 0.230 ----- -0.719 -0.319 0.487 ----- RESID 68 (H): -2.848 ----- 1.413 -1.021 -1.693 ----- RESID 69 (L): 3.938 ----- 0.552 0.933 -1.570 ----- RESID 70 (V): -7.844 ----- 1.688 -1.864 1.351 ----- RESID 71 (L): -3.651 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.469 ppm Count: 67 Average Difference: 0.797 +/- 3.402 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.205 ppm Count: 69 Average Difference: -0.266 +/- 1.184 ppm DATA CS_STAT_INFO CA RMS: 1.396 ppm Count: 69 Average Difference: 0.162 +/- 1.396 ppm DATA CS_STAT_INFO CB RMS: 1.415 ppm Count: 65 Average Difference: -0.023 +/- 1.426 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.995 124.995 119.540 5.455 RESID 2 (Q): C 175.129 175.129 175.510 -0.381 RESID 2 (Q): CA 54.151 54.151 55.590 -1.439 RESID 2 (Q): CB 31.512 31.512 30.189 1.323 RESID 3 (I): N 115.187 115.187 118.383 -3.196 RESID 3 (I): C 172.341 172.341 173.865 -1.524 RESID 3 (I): CA 58.782 58.782 60.524 -1.742 RESID 3 (I): CB 41.724 41.724 42.267 -0.543 RESID 4 (F): N 119.217 119.217 124.789 -5.572 RESID 4 (F): C 175.271 175.271 172.787 2.484 RESID 4 (F): CA 54.724 54.724 55.099 -0.375 RESID 4 (F): CB 41.420 41.420 41.802 -0.382 RESID 5 (V): N 120.981 120.981 122.659 -1.678 RESID 5 (V): C 175.475 175.475 174.548 0.927 RESID 5 (V): CA 59.985 59.985 61.193 -1.208 RESID 5 (V): CB 34.746 34.746 33.922 0.824 RESID 6 (K): N 126.148 126.148 127.805 -1.657 RESID 6 (K): C 177.162 177.162 175.942 1.220 RESID 6 (K): CA 53.411 53.411 54.542 -1.131 RESID 6 (K): CB 33.816 33.816 34.633 -0.817 RESID 7 (T): N 112.835 112.835 120.673 -7.838 RESID 7 (T): C 177.658 177.658 175.622 2.036 RESID 7 (T): CA 60.275 60.275 60.592 -0.317 RESID 7 (T): CB 70.196 70.196 70.621 -0.425 RESID 8 (L): N 119.266 119.266 122.322 -3.056 RESID 8 (L): C 177.371 177.371 176.918 0.453 RESID 8 (L): CA 57.281 57.281 57.378 -0.097 RESID 8 (L): CB 42.393 42.393 42.187 0.207 RESID 9 (T): N 102.533 102.533 108.524 -5.991 RESID 9 (T): C 175.626 175.626 176.045 -0.419 RESID 9 (T): CA 60.939 60.939 61.237 -0.298 RESID 9 (T): CB 69.319 69.319 68.685 0.634 RESID 10 (G): N 109.378 109.378 110.791 -1.413 RESID 10 (G): C 173.399 173.399 174.130 -0.731 RESID 10 (G): CA 44.919 44.919 45.748 -0.830 RESID 11 (K): N 122.170 122.170 120.909 1.261 RESID 11 (K): C 175.345 175.345 175.211 0.134 RESID 11 (K): CA 56.455 56.455 54.929 1.526 RESID 11 (K): CB 32.909 32.909 33.882 -0.973 RESID 12 (T): N 119.755 119.755 121.636 -1.881 RESID 12 (T): C 174.369 174.369 174.069 0.300 RESID 12 (T): CA 62.752 62.752 61.463 1.289 RESID 12 (T): CB 69.600 69.600 69.762 -0.162 RESID 13 (I): N 128.577 128.577 131.086 -2.509 RESID 13 (I): C 175.206 175.206 173.807 1.399 RESID 13 (I): CA 59.786 59.786 59.962 -0.176 RESID 13 (I): CB 40.425 40.425 40.183 0.242 RESID 14 (T): N 124.443 124.443 124.107 0.336 RESID 14 (T): C 174.021 174.021 173.684 0.337 RESID 14 (T): CA 62.575 62.575 60.700 1.875 RESID 14 (T): CB 69.456 69.456 69.965 -0.509 RESID 15 (L): N 125.201 125.201 125.699 -0.498 RESID 15 (L): C 174.061 174.061 175.413 -1.352 RESID 15 (L): CA 52.527 52.527 53.402 -0.875 RESID 15 (L): CB 46.336 46.336 44.354 1.982 RESID 16 (E): N 123.386 123.386 122.837 0.549 RESID 16 (E): C 175.078 175.078 174.759 0.319 RESID 16 (E): CA 54.227 54.227 56.187 -1.960 RESID 16 (E): CB 30.420 30.420 30.330 0.090 RESID 17 (V): N 118.752 118.752 124.960 -6.208 RESID 17 (V): C 175.053 175.053 173.933 1.120 RESID 17 (V): CA 58.614 58.614 59.573 -0.959 RESID 17 (V): CB 36.538 36.538 36.108 0.430 RESID 18 (E): N 119.002 119.002 124.616 -5.614 RESID 18 (E): C 175.268 175.268 175.427 -0.159 RESID 18 (E): CA 54.699 54.699 54.885 -0.186 RESID 18 (E): CB 29.855 29.855 28.944 0.911 RESID 19 (P): C 177.480 177.480 176.673 0.807 RESID 19 (P): CA 65.786 65.786 64.355 1.431 RESID 19 (P): CB 32.203 32.203 31.792 0.411 RESID 20 (S): N 108.760 108.760 113.416 -4.656 RESID 20 (S): C 173.331 173.331 173.898 -0.567 RESID 20 (S): CA 57.116 57.116 59.008 -1.892 RESID 20 (S): CB 61.298 61.298 63.273 -1.975 RESID 21 (D): N 122.289 122.289 120.724 1.565 RESID 21 (D): C 176.559 176.559 175.593 0.966 RESID 21 (D): CA 56.652 56.652 54.934 1.718 RESID 21 (D): CB 38.542 38.542 39.069 -0.527 RESID 22 (T): N 106.584 106.584 110.625 -4.041 RESID 22 (T): C 176.291 176.291 176.049 0.242 RESID 22 (T): CA 59.648 59.648 61.036 -1.388 RESID 22 (T): CB 70.782 70.782 69.888 0.894 RESID 23 (I): N 121.744 121.744 125.775 -4.031 RESID 23 (I): C 179.237 179.237 177.618 1.619 RESID 23 (I): CA 61.844 61.844 65.590 -3.746 RESID 23 (I): CB 33.283 33.283 36.709 -3.426 RESID 24 (E): N 123.433 123.433 117.748 5.685 RESID 24 (E): C 178.873 178.873 178.390 0.483 RESID 24 (E): CA 58.974 58.974 59.246 -0.272 RESID 24 (E): CB 30.615 30.615 28.698 1.917 RESID 25 (N): N 121.016 121.016 118.198 2.818 RESID 25 (N): C 180.408 180.408 177.637 2.771 RESID 25 (N): CA 55.296 55.296 55.654 -0.358 RESID 25 (N): CB 36.619 36.619 39.039 -2.420 RESID 26 (V): N 124.407 124.407 121.047 3.360 RESID 26 (V): C 177.380 177.380 177.825 -0.445 RESID 26 (V): CA 67.722 67.722 66.502 1.220 RESID 26 (V): CB 30.996 30.996 31.332 -0.336 RESID 27 (K): N 119.991 119.991 119.194 0.797 RESID 27 (K): C 180.822 180.822 178.760 2.062 RESID 27 (K): CA 58.952 58.952 59.251 -0.299 RESID 27 (K): CB 34.687 34.687 31.293 3.394 RESID 28 (A): N 122.173 122.173 121.869 0.304 RESID 28 (A): C 179.943 179.943 179.516 0.427 RESID 28 (A): CA 54.994 54.994 55.209 -0.215 RESID 28 (A): CB 18.446 18.446 18.328 0.118 RESID 29 (K): N 118.608 118.608 119.263 -0.655 RESID 29 (K): C 180.778 180.778 178.998 1.780 RESID 29 (K): CA 59.260 59.260 59.417 -0.157 RESID 29 (K): CB 33.897 33.897 32.195 1.702 RESID 30 (I): N 122.662 122.662 119.940 2.722 RESID 30 (I): C 177.453 177.453 178.047 -0.594 RESID 30 (I): CA 66.346 66.346 63.533 2.812 RESID 30 (I): CB 36.850 36.850 36.756 0.094 RESID 31 (Q): N 122.791 122.791 120.227 2.564 RESID 31 (Q): C 179.163 179.163 178.409 0.754 RESID 31 (Q): CA 59.483 59.483 58.720 0.763 RESID 31 (Q): CB 28.051 28.051 28.720 -0.669 RESID 32 (D): N 121.376 121.376 119.856 1.520 RESID 32 (D): C 177.594 177.594 178.330 -0.736 RESID 32 (D): CA 57.854 57.854 56.947 0.907 RESID 32 (D): CB 38.739 38.739 40.984 -2.245 RESID 33 (K): N 119.963 119.963 118.412 1.551 RESID 33 (K): C 178.061 178.061 177.158 0.903 RESID 33 (K): CA 59.494 59.494 57.616 1.878 RESID 33 (K): CB 34.403 34.403 33.136 1.267 RESID 34 (E): N 112.029 112.029 117.641 -5.612 RESID 34 (E): C 177.386 177.386 175.093 2.293 RESID 34 (E): CA 55.006 55.006 54.565 0.441 RESID 34 (E): CB 33.307 33.307 33.164 0.143 RESID 35 (G): N 109.223 109.223 111.220 -1.997 RESID 35 (G): C 173.934 173.934 173.459 0.475 RESID 35 (G): CA 45.964 45.964 45.654 0.310 RESID 36 (I): N 119.661 119.661 125.620 -5.959 RESID 36 (I): C 173.453 173.453 172.947 0.506 RESID 36 (I): CA 57.734 57.734 57.168 0.566 RESID 36 (I): CB 40.420 40.420 41.824 -1.404 RESID 37 (P): C 176.699 176.699 176.134 0.565 RESID 37 (P): CA 61.756 61.756 61.347 0.409 RESID 37 (P): CB 32.060 32.060 31.390 0.670 RESID 38 (P): C 178.414 178.414 178.509 -0.095 RESID 38 (P): CA 66.435 66.435 65.615 0.820 RESID 38 (P): CB 33.006 33.006 31.574 1.432 RESID 39 (D): N 114.957 114.957 117.460 -2.503 RESID 39 (D): C 177.285 177.285 177.565 -0.280 RESID 39 (D): CA 55.350 55.350 56.502 -1.152 RESID 39 (D): CB 38.299 38.299 39.700 -1.401 RESID 40 (Q): N 117.762 117.762 115.873 1.889 RESID 40 (Q): C 175.906 175.906 174.599 1.307 RESID 40 (Q): CA 55.230 55.230 55.296 -0.066 RESID 40 (Q): CB 29.502 29.502 29.577 -0.075 RESID 41 (Q): N 120.681 120.681 119.063 1.618 RESID 41 (Q): C 174.686 174.686 173.920 0.766 RESID 41 (Q): CA 55.891 55.891 55.080 0.811 RESID 41 (Q): CB 30.670 30.670 31.004 -0.334 RESID 42 (R): N 125.708 125.708 124.503 1.205 RESID 42 (R): C 173.531 173.531 174.380 -0.849 RESID 42 (R): CA 55.148 55.148 55.412 -0.264 RESID 42 (R): CB 30.753 30.753 33.130 -2.377 RESID 43 (L): N 126.959 126.959 123.014 3.945 RESID 43 (L): C 175.631 175.631 175.540 0.091 RESID 43 (L): CA 53.257 53.257 53.372 -0.115 RESID 43 (L): CB 47.381 47.381 45.605 1.776 RESID 44 (I): N 119.272 119.272 115.983 3.289 RESID 44 (I): C 176.098 176.098 173.525 2.573 RESID 44 (I): CA 58.211 58.211 59.330 -1.119 RESID 44 (I): CB 41.466 41.466 42.086 -0.619 RESID 45 (F): N 123.683 123.683 125.893 -2.210 RESID 45 (F): C 173.634 173.634 174.686 -1.052 RESID 45 (F): CA 56.424 56.424 55.530 0.894 RESID 45 (F): CB 44.327 44.327 41.802 2.525 RESID 46 (A): N 135.683 135.683 130.239 5.444 RESID 46 (A): C 177.303 177.303 177.379 -0.076 RESID 46 (A): CA 52.154 52.154 52.538 -0.383 RESID 46 (A): CB 16.523 16.523 16.324 0.199 RESID 47 (G): N 103.653 103.653 103.347 0.306 RESID 47 (G): C 173.479 173.479 174.605 -1.126 RESID 47 (G): CA 45.566 45.566 44.842 0.724 RESID 48 (K): N 122.542 122.542 123.841 -1.299 RESID 48 (K): C 174.995 174.995 175.348 -0.353 RESID 48 (K): CA 55.336 55.336 56.056 -0.720 RESID 48 (K): CB 31.402 31.402 32.651 -1.249 RESID 49 (Q): N 123.910 123.910 126.093 -2.183 RESID 49 (Q): C 175.717 175.717 174.792 0.925 RESID 49 (Q): CA 55.930 55.930 55.663 0.267 RESID 49 (Q): CB 30.277 30.277 29.425 0.852 RESID 50 (L): N 123.942 123.942 128.883 -4.941 RESID 50 (L): C 176.418 176.418 176.467 -0.049 RESID 50 (L): CA 54.097 54.097 54.977 -0.880 RESID 50 (L): CB 41.271 41.271 41.987 -0.716 RESID 51 (E): N 123.530 123.530 123.238 0.292 RESID 51 (E): C 177.113 177.113 177.378 -0.265 RESID 51 (E): CA 55.885 55.885 55.888 -0.003 RESID 51 (E): CB 29.933 29.933 31.205 -1.272 RESID 52 (D): N 118.613 118.613 119.309 -0.696 RESID 52 (D): C 175.901 175.901 176.105 -0.204 RESID 52 (D): CA 57.657 57.657 55.135 2.522 RESID 52 (D): CB 39.653 39.653 39.541 0.112 RESID 53 (G): N 100.907 100.907 106.196 -5.289 RESID 53 (G): C 174.864 174.864 173.721 1.143 RESID 53 (G): CA 45.569 45.569 44.512 1.057 RESID 54 (R): N 120.839 120.839 120.362 0.477 RESID 54 (R): C 175.028 175.028 175.864 -0.836 RESID 54 (R): CA 53.399 53.399 55.870 -2.471 RESID 54 (R): CB 32.641 32.641 31.750 0.891 RESID 55 (T): N 107.625 107.625 117.362 -9.737 RESID 55 (T): C 176.443 176.443 175.040 1.403 RESID 55 (T): CA 59.622 59.622 64.224 -4.602 RESID 55 (T): CB 73.519 73.519 69.507 4.012 RESID 56 (L): N 117.418 117.418 127.380 -9.962 RESID 56 (L): C 180.338 180.338 178.551 1.787 RESID 56 (L): CA 58.330 58.330 57.777 0.553 RESID 56 (L): CB 39.711 39.711 42.037 -2.326 RESID 57 (S): N 112.187 112.187 115.172 -2.985 RESID 57 (S): C 178.403 178.403 176.810 1.593 RESID 57 (S): CA 60.751 60.751 61.242 -0.491 RESID 57 (S): CB 62.656 62.656 62.736 -0.080 RESID 58 (D): N 125.051 125.051 120.679 4.372 RESID 58 (D): C 176.085 176.085 177.274 -1.189 RESID 58 (D): CA 57.592 57.592 56.126 1.466 RESID 58 (D): CB 38.834 38.834 40.809 -1.975 RESID 59 (Y): N 113.039 113.039 116.657 -3.618 RESID 59 (Y): C 175.980 175.980 174.741 1.239 RESID 59 (Y): CA 57.117 57.117 58.806 -1.689 RESID 59 (Y): CB 40.451 40.451 38.700 1.750 RESID 60 (N): N 117.395 117.395 115.845 1.550 RESID 60 (N): C 174.090 174.090 174.934 -0.844 RESID 60 (N): CA 53.685 53.685 53.720 -0.035 RESID 60 (N): CB 37.668 37.668 37.627 0.042 RESID 61 (I): N 118.676 118.676 118.437 0.239 RESID 61 (I): C 174.143 174.143 176.153 -2.010 RESID 61 (I): CA 62.910 62.910 61.365 1.544 RESID 61 (I): CB 36.447 36.447 36.692 -0.245 RESID 62 (Q): N 125.804 125.804 126.736 -0.932 RESID 62 (Q): C 175.238 175.238 176.948 -1.710 RESID 62 (Q): CA 53.591 53.591 54.535 -0.944 RESID 62 (Q): CB 32.176 32.176 31.152 1.024 RESID 63 (K): N 119.391 119.391 121.982 -2.591 RESID 63 (K): C 176.583 176.583 175.831 0.752 RESID 63 (K): CA 58.439 58.439 58.037 0.402 RESID 63 (K): CB 32.841 32.841 30.805 2.036 RESID 64 (E): N 114.930 114.930 116.923 -1.993 RESID 64 (E): C 174.910 174.910 175.125 -0.215 RESID 64 (E): CA 58.210 58.210 56.361 1.849 RESID 64 (E): CB 26.087 26.087 27.778 -1.691 RESID 65 (S): N 115.678 115.678 114.817 0.861 RESID 65 (S): C 171.997 171.997 174.179 -2.182 RESID 65 (S): CA 61.259 61.259 59.016 2.243 RESID 65 (S): CB 65.081 65.081 63.669 1.412 RESID 66 (T): N 118.225 118.225 117.407 0.818 RESID 66 (T): C 172.934 172.934 174.627 -1.693 RESID 66 (T): CA 62.542 62.542 61.976 0.566 RESID 66 (T): CB 69.996 69.996 69.577 0.419 RESID 67 (L): N 128.926 128.926 130.441 -1.515 RESID 67 (L): C 175.489 175.489 175.993 -0.504 RESID 67 (L): CA 53.446 53.446 53.930 -0.484 RESID 67 (L): CB 44.469 44.469 43.142 1.327 RESID 68 (H): N 117.795 117.795 122.922 -5.127 RESID 68 (H): C 175.598 175.598 174.060 1.538 RESID 68 (H): CA 54.470 54.470 55.283 -0.813 RESID 68 (H): CB 30.406 30.406 31.635 -1.229 RESID 69 (L): N 125.977 125.977 128.455 -2.478 RESID 69 (L): C 176.381 176.381 174.751 1.630 RESID 69 (L): CA 55.244 55.244 53.452 1.792 RESID 69 (L): CB 41.876 41.876 43.654 -1.778 RESID 70 (V): N 112.216 112.216 123.506 -11.290 RESID 70 (V): C 176.198 176.198 176.850 -0.652 RESID 70 (V): CA 58.852 58.852 60.414 -1.562 RESID 70 (V): CB 36.273 36.273 34.648 1.625 RESID 71 (L): N 119.738 119.738 121.339 -1.601 N HA C CA CB H RESID 3 (I): -3.196 ----- -1.524 -1.742 -0.543 ----- RESID 4 (F): -5.572 ----- 2.484 -0.375 -0.382 ----- RESID 5 (V): -1.678 ----- 0.927 -1.208 0.824 ----- RESID 6 (K): -1.657 ----- 1.220 -1.131 -0.817 ----- RESID 7 (T): -7.838 ----- 2.036 -0.317 -0.425 ----- RESID 8 (L): -3.056 ----- 0.453 -0.097 0.207 ----- RESID 9 (T): -5.991 ----- -0.419 -0.298 0.634 ----- RESID 10 (G): -1.413 ----- -0.731 -0.830 ----- ----- RESID 11 (K): 1.261 ----- 0.134 1.526 -0.973 ----- RESID 12 (T): -1.881 ----- 0.300 1.289 -0.162 ----- RESID 13 (I): -2.509 ----- 1.399 -0.176 0.242 ----- RESID 14 (T): 0.336 ----- 0.337 1.875 -0.509 ----- RESID 15 (L): -0.498 ----- -1.352 -0.875 1.982 ----- RESID 16 (E): 0.549 ----- 0.319 -1.960 0.090 ----- RESID 17 (V): -6.208 ----- 1.120 -0.959 0.430 ----- RESID 18 (E): -5.614 ----- -0.159 -0.186 0.911 ----- RESID 19 (P): ----- ----- 0.807 1.431 0.411 ----- RESID 20 (S): -4.656 ----- -0.567 -1.892 -1.975 ----- RESID 21 (D): 1.565 ----- 0.966 1.718 -0.527 ----- RESID 22 (T): -4.041 ----- 0.242 -1.388 0.894 ----- RESID 23 (I): -4.031 ----- 1.619 -3.746 -3.426 ----- RESID 24 (E): 5.685 ----- 0.483 -0.272 1.917 ----- RESID 25 (N): 2.818 ----- 2.771 -0.358 -2.420 ----- RESID 26 (V): 3.360 ----- -0.445 1.220 -0.336 ----- RESID 27 (K): 0.797 ----- 2.062 -0.299 3.394 ----- RESID 28 (A): 0.304 ----- 0.427 -0.215 0.118 ----- RESID 29 (K): -0.655 ----- 1.780 -0.157 1.702 ----- RESID 30 (I): 2.722 ----- -0.594 2.812 0.094 ----- RESID 31 (Q): 2.564 ----- 0.754 0.763 -0.669 ----- RESID 32 (D): 1.520 ----- -0.736 0.907 -2.245 ----- RESID 33 (K): 1.551 ----- 0.903 1.878 1.267 ----- RESID 34 (E): -5.612 ----- 2.293 0.441 0.143 ----- RESID 35 (G): -1.997 ----- 0.475 0.310 ----- ----- RESID 36 (I): -5.959 ----- 0.506 0.566 -1.404 ----- RESID 37 (P): ----- ----- 0.565 0.409 0.670 ----- RESID 38 (P): ----- ----- -0.095 0.820 1.432 ----- RESID 39 (D): -2.503 ----- -0.280 -1.152 -1.401 ----- RESID 40 (Q): 1.889 ----- 1.307 -0.066 -0.075 ----- RESID 41 (Q): 1.618 ----- 0.766 0.811 -0.334 ----- RESID 42 (R): 1.205 ----- -0.849 -0.264 -2.377 ----- RESID 43 (L): 3.945 ----- 0.091 -0.115 1.776 ----- RESID 44 (I): 3.289 ----- 2.573 -1.119 -0.619 ----- RESID 45 (F): -2.210 ----- -1.052 0.894 2.525 ----- RESID 46 (A): 5.444 ----- -0.076 -0.383 0.199 ----- RESID 47 (G): 0.306 ----- -1.126 0.724 ----- ----- RESID 48 (K): -1.299 ----- -0.353 -0.720 -1.249 ----- RESID 49 (Q): -2.183 ----- 0.925 0.267 0.852 ----- RESID 50 (L): -4.941 ----- -0.049 -0.880 -0.716 ----- RESID 51 (E): 0.292 ----- -0.265 -0.003 -1.272 ----- RESID 52 (D): -0.696 ----- -0.204 2.522 0.112 ----- RESID 53 (G): -5.289 ----- 1.143 1.057 ----- ----- RESID 54 (R): 0.477 ----- -0.836 -2.471 0.891 ----- RESID 55 (T): -9.737 ----- 1.403 -4.602 4.012 ----- RESID 56 (L): -9.962 ----- 1.787 0.553 -2.326 ----- RESID 57 (S): -2.985 ----- 1.593 -0.491 -0.080 ----- RESID 58 (D): 4.372 ----- -1.189 1.466 -1.975 ----- RESID 59 (Y): -3.618 ----- 1.239 -1.689 1.750 ----- RESID 60 (N): 1.550 ----- -0.844 -0.035 0.042 ----- RESID 61 (I): 0.239 ----- -2.010 1.544 -0.245 ----- RESID 62 (Q): -0.932 ----- -1.710 -0.944 1.024 ----- RESID 63 (K): -2.591 ----- 0.752 0.402 2.036 ----- RESID 64 (E): -1.993 ----- -0.215 1.849 -1.691 ----- RESID 65 (S): 0.861 ----- -2.182 2.243 1.412 ----- RESID 66 (T): 0.818 ----- -1.693 0.566 0.419 ----- RESID 67 (L): -1.515 ----- -0.504 -0.484 1.327 ----- RESID 68 (H): -5.127 ----- 1.538 -0.813 -1.229 ----- RESID 69 (L): -2.478 ----- 1.630 1.792 -1.778 ----- RESID 70 (V): -11.290 ----- -0.652 -1.562 1.625 ----- RESID 71 (L): -1.601 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.895 ppm Count: 67 Average Difference: 1.347 +/- 3.682 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.189 ppm Count: 69 Average Difference: -0.305 +/- 1.158 ppm DATA CS_STAT_INFO CA RMS: 1.361 ppm Count: 69 Average Difference: 0.044 +/- 1.371 ppm DATA CS_STAT_INFO CB RMS: 1.434 ppm Count: 65 Average Difference: -0.069 +/- 1.444 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.995 124.995 118.678 6.317 RESID 2 (Q): C 175.129 175.129 175.243 -0.114 RESID 2 (Q): CA 54.151 54.151 54.705 -0.554 RESID 2 (Q): CB 31.512 31.512 31.236 0.276 RESID 3 (I): N 115.187 115.187 118.237 -3.050 RESID 3 (I): C 172.341 172.341 174.171 -1.830 RESID 3 (I): CA 58.782 58.782 60.056 -1.274 RESID 3 (I): CB 41.724 41.724 42.093 -0.369 RESID 4 (F): N 119.217 119.217 124.857 -5.640 RESID 4 (F): C 175.271 175.271 172.717 2.554 RESID 4 (F): CA 54.724 54.724 56.008 -1.284 RESID 4 (F): CB 41.420 41.420 42.373 -0.953 RESID 5 (V): N 120.981 120.981 124.576 -3.595 RESID 5 (V): C 175.475 175.475 173.677 1.798 RESID 5 (V): CA 59.985 59.985 60.358 -0.373 RESID 5 (V): CB 34.746 34.746 35.608 -0.862 RESID 6 (K): N 126.148 126.148 123.725 2.423 RESID 6 (K): C 177.162 177.162 176.268 0.894 RESID 6 (K): CA 53.411 53.411 54.978 -1.567 RESID 6 (K): CB 33.816 33.816 33.770 0.046 RESID 7 (T): N 112.835 112.835 114.425 -1.590 RESID 7 (T): C 177.658 177.658 176.840 0.818 RESID 7 (T): CA 60.275 60.275 60.549 -0.274 RESID 7 (T): CB 70.196 70.196 70.251 -0.055 RESID 8 (L): N 119.266 119.266 117.108 2.158 RESID 8 (L): C 177.371 177.371 176.978 0.393 RESID 8 (L): CA 57.281 57.281 57.219 0.062 RESID 8 (L): CB 42.393 42.393 41.226 1.167 RESID 9 (T): N 102.533 102.533 111.783 -9.250 RESID 9 (T): C 175.626 175.626 175.333 0.293 RESID 9 (T): CA 60.939 60.939 62.204 -1.265 RESID 9 (T): CB 69.319 69.319 69.172 0.147 RESID 10 (G): N 109.378 109.378 109.922 -0.544 RESID 10 (G): C 173.399 173.399 174.188 -0.789 RESID 10 (G): CA 44.919 44.919 44.864 0.055 RESID 11 (K): N 122.170 122.170 122.737 -0.567 RESID 11 (K): C 175.345 175.345 176.128 -0.783 RESID 11 (K): CA 56.455 56.455 56.253 0.202 RESID 11 (K): CB 32.909 32.909 32.913 -0.004 RESID 12 (T): N 119.755 119.755 117.379 2.376 RESID 12 (T): C 174.369 174.369 174.385 -0.016 RESID 12 (T): CA 62.752 62.752 62.290 0.462 RESID 12 (T): CB 69.600 69.600 68.905 0.695 RESID 13 (I): N 128.577 128.577 128.475 0.102 RESID 13 (I): C 175.206 175.206 174.217 0.989 RESID 13 (I): CA 59.786 59.786 59.887 -0.101 RESID 13 (I): CB 40.425 40.425 39.676 0.749 RESID 14 (T): N 124.443 124.443 121.368 3.075 RESID 14 (T): C 174.021 174.021 173.866 0.155 RESID 14 (T): CA 62.575 62.575 60.556 2.019 RESID 14 (T): CB 69.456 69.456 70.293 -0.837 RESID 15 (L): N 125.201 125.201 122.946 2.255 RESID 15 (L): C 174.061 174.061 176.009 -1.948 RESID 15 (L): CA 52.527 52.527 53.496 -0.969 RESID 15 (L): CB 46.336 46.336 44.047 2.289 RESID 16 (E): N 123.386 123.386 122.379 1.007 RESID 16 (E): C 175.078 175.078 174.954 0.124 RESID 16 (E): CA 54.227 54.227 56.172 -1.944 RESID 16 (E): CB 30.420 30.420 30.157 0.263 RESID 17 (V): N 118.752 118.752 122.523 -3.771 RESID 17 (V): C 175.053 175.053 173.860 1.193 RESID 17 (V): CA 58.614 58.614 59.398 -0.784 RESID 17 (V): CB 36.538 36.538 35.068 1.470 RESID 18 (E): N 119.002 119.002 122.153 -3.151 RESID 18 (E): C 175.268 175.268 175.090 0.178 RESID 18 (E): CA 54.699 54.699 53.662 1.037 RESID 18 (E): CB 29.855 29.855 28.321 1.534 RESID 19 (P): C 177.480 177.480 176.451 1.029 RESID 19 (P): CA 65.786 65.786 64.206 1.580 RESID 19 (P): CB 32.203 32.203 31.835 0.368 RESID 20 (S): N 108.760 108.760 111.043 -2.283 RESID 20 (S): C 173.331 173.331 174.376 -1.045 RESID 20 (S): CA 57.116 57.116 59.438 -2.322 RESID 20 (S): CB 61.298 61.298 63.289 -1.991 RESID 21 (D): N 122.289 122.289 121.926 0.363 RESID 21 (D): C 176.559 176.559 175.400 1.159 RESID 21 (D): CA 56.652 56.652 55.457 1.195 RESID 21 (D): CB 38.542 38.542 39.582 -1.040 RESID 22 (T): N 106.584 106.584 110.354 -3.770 RESID 22 (T): C 176.291 176.291 176.129 0.162 RESID 22 (T): CA 59.648 59.648 60.476 -0.828 RESID 22 (T): CB 70.782 70.782 70.379 0.402 RESID 23 (I): N 121.744 121.744 125.343 -3.599 RESID 23 (I): C 179.237 179.237 177.811 1.426 RESID 23 (I): CA 61.844 61.844 64.631 -2.787 RESID 23 (I): CB 33.283 33.283 36.046 -2.763 RESID 24 (E): N 123.433 123.433 119.501 3.932 RESID 24 (E): C 178.873 178.873 178.835 0.038 RESID 24 (E): CA 58.974 58.974 59.845 -0.871 RESID 24 (E): CB 30.615 30.615 29.013 1.602 RESID 25 (N): N 121.016 121.016 116.636 4.380 RESID 25 (N): C 180.408 180.408 177.592 2.816 RESID 25 (N): CA 55.296 55.296 56.104 -0.808 RESID 25 (N): CB 36.619 36.619 38.581 -1.962 RESID 26 (V): N 124.407 124.407 120.345 4.062 RESID 26 (V): C 177.380 177.380 177.988 -0.608 RESID 26 (V): CA 67.722 67.722 66.203 1.519 RESID 26 (V): CB 30.996 30.996 31.405 -0.409 RESID 27 (K): N 119.991 119.991 119.414 0.577 RESID 27 (K): C 180.822 180.822 178.633 2.189 RESID 27 (K): CA 58.952 58.952 59.157 -0.205 RESID 27 (K): CB 34.687 34.687 30.800 3.887 RESID 28 (A): N 122.173 122.173 121.775 0.398 RESID 28 (A): C 179.943 179.943 179.430 0.513 RESID 28 (A): CA 54.994 54.994 55.331 -0.337 RESID 28 (A): CB 18.446 18.446 18.187 0.259 RESID 29 (K): N 118.608 118.608 118.669 -0.061 RESID 29 (K): C 180.778 180.778 178.952 1.826 RESID 29 (K): CA 59.260 59.260 59.206 0.053 RESID 29 (K): CB 33.897 33.897 32.343 1.554 RESID 30 (I): N 122.662 122.662 119.669 2.993 RESID 30 (I): C 177.453 177.453 177.709 -0.256 RESID 30 (I): CA 66.346 66.346 62.823 3.523 RESID 30 (I): CB 36.850 36.850 36.655 0.195 RESID 31 (Q): N 122.791 122.791 120.566 2.225 RESID 31 (Q): C 179.163 179.163 178.551 0.612 RESID 31 (Q): CA 59.483 59.483 58.893 0.590 RESID 31 (Q): CB 28.051 28.051 28.586 -0.535 RESID 32 (D): N 121.376 121.376 119.846 1.530 RESID 32 (D): C 177.594 177.594 178.245 -0.651 RESID 32 (D): CA 57.854 57.854 56.644 1.210 RESID 32 (D): CB 38.739 38.739 40.841 -2.102 RESID 33 (K): N 119.963 119.963 118.968 0.995 RESID 33 (K): C 178.061 178.061 177.438 0.623 RESID 33 (K): CA 59.494 59.494 57.833 1.661 RESID 33 (K): CB 34.403 34.403 33.228 1.175 RESID 34 (E): N 112.029 112.029 116.740 -4.711 RESID 34 (E): C 177.386 177.386 175.047 2.339 RESID 34 (E): CA 55.006 55.006 54.922 0.084 RESID 34 (E): CB 33.307 33.307 33.951 -0.644 RESID 35 (G): N 109.223 109.223 109.562 -0.339 RESID 35 (G): C 173.934 173.934 173.390 0.544 RESID 35 (G): CA 45.964 45.964 45.676 0.288 RESID 36 (I): N 119.661 119.661 125.186 -5.525 RESID 36 (I): C 173.453 173.453 173.276 0.177 RESID 36 (I): CA 57.734 57.734 57.493 0.241 RESID 36 (I): CB 40.420 40.420 41.845 -1.425 RESID 37 (P): C 176.699 176.699 176.005 0.694 RESID 37 (P): CA 61.756 61.756 61.166 0.590 RESID 37 (P): CB 32.060 32.060 31.442 0.618 RESID 38 (P): C 178.414 178.414 178.427 -0.013 RESID 38 (P): CA 66.435 66.435 65.722 0.713 RESID 38 (P): CB 33.006 33.006 31.540 1.466 RESID 39 (D): N 114.957 114.957 115.956 -0.999 RESID 39 (D): C 177.285 177.285 176.312 0.973 RESID 39 (D): CA 55.350 55.350 56.249 -0.900 RESID 39 (D): CB 38.299 38.299 40.113 -1.814 RESID 40 (Q): N 117.762 117.762 114.839 2.923 RESID 40 (Q): C 175.906 175.906 175.332 0.574 RESID 40 (Q): CA 55.230 55.230 54.867 0.363 RESID 40 (Q): CB 29.502 29.502 29.845 -0.343 RESID 41 (Q): N 120.681 120.681 120.048 0.633 RESID 41 (Q): C 174.686 174.686 174.741 -0.055 RESID 41 (Q): CA 55.891 55.891 54.962 0.930 RESID 41 (Q): CB 30.670 30.670 30.488 0.182 RESID 42 (R): N 125.708 125.708 125.569 0.139 RESID 42 (R): C 173.531 173.531 174.543 -1.012 RESID 42 (R): CA 55.148 55.148 55.032 0.116 RESID 42 (R): CB 30.753 30.753 32.423 -1.670 RESID 43 (L): N 126.959 126.959 122.231 4.728 RESID 43 (L): C 175.631 175.631 175.694 -0.063 RESID 43 (L): CA 53.257 53.257 53.313 -0.056 RESID 43 (L): CB 47.381 47.381 45.354 2.027 RESID 44 (I): N 119.272 119.272 118.379 0.893 RESID 44 (I): C 176.098 176.098 174.048 2.050 RESID 44 (I): CA 58.211 58.211 60.510 -2.299 RESID 44 (I): CB 41.466 41.466 42.272 -0.805 RESID 45 (F): N 123.683 123.683 125.641 -1.958 RESID 45 (F): C 173.634 173.634 173.987 -0.353 RESID 45 (F): CA 56.424 56.424 57.015 -0.591 RESID 45 (F): CB 44.327 44.327 43.084 1.243 RESID 46 (A): N 135.683 135.683 129.585 6.098 RESID 46 (A): C 177.303 177.303 177.092 0.211 RESID 46 (A): CA 52.154 52.154 52.446 -0.292 RESID 46 (A): CB 16.523 16.523 16.889 -0.366 RESID 47 (G): N 103.653 103.653 104.399 -0.746 RESID 47 (G): C 173.479 173.479 174.900 -1.421 RESID 47 (G): CA 45.566 45.566 45.472 0.094 RESID 48 (K): N 122.542 122.542 123.598 -1.056 RESID 48 (K): C 174.995 174.995 175.557 -0.562 RESID 48 (K): CA 55.336 55.336 56.020 -0.684 RESID 48 (K): CB 31.402 31.402 33.364 -1.962 RESID 49 (Q): N 123.910 123.910 126.048 -2.138 RESID 49 (Q): C 175.717 175.717 175.123 0.594 RESID 49 (Q): CA 55.930 55.930 55.732 0.198 RESID 49 (Q): CB 30.277 30.277 29.628 0.648 RESID 50 (L): N 123.942 123.942 129.828 -5.886 RESID 50 (L): C 176.418 176.418 176.433 -0.015 RESID 50 (L): CA 54.097 54.097 55.071 -0.974 RESID 50 (L): CB 41.271 41.271 41.546 -0.275 RESID 51 (E): N 123.530 123.530 124.939 -1.409 RESID 51 (E): C 177.113 177.113 177.201 -0.088 RESID 51 (E): CA 55.885 55.885 55.407 0.478 RESID 51 (E): CB 29.933 29.933 30.758 -0.825 RESID 52 (D): N 118.613 118.613 119.127 -0.514 RESID 52 (D): C 175.901 175.901 176.060 -0.159 RESID 52 (D): CA 57.657 57.657 55.086 2.571 RESID 52 (D): CB 39.653 39.653 39.448 0.205 RESID 53 (G): N 100.907 100.907 107.438 -6.531 RESID 53 (G): C 174.864 174.864 173.325 1.539 RESID 53 (G): CA 45.569 45.569 44.338 1.231 RESID 54 (R): N 120.839 120.839 119.583 1.256 RESID 54 (R): C 175.028 175.028 175.610 -0.582 RESID 54 (R): CA 53.399 53.399 55.730 -2.331 RESID 54 (R): CB 32.641 32.641 31.639 1.002 RESID 55 (T): N 107.625 107.625 116.331 -8.706 RESID 55 (T): C 176.443 176.443 175.101 1.342 RESID 55 (T): CA 59.622 59.622 63.654 -4.032 RESID 55 (T): CB 73.519 73.519 69.450 4.069 RESID 56 (L): N 117.418 117.418 127.896 -10.478 RESID 56 (L): C 180.338 180.338 178.353 1.985 RESID 56 (L): CA 58.330 58.330 56.959 1.371 RESID 56 (L): CB 39.711 39.711 41.990 -2.280 RESID 57 (S): N 112.187 112.187 114.533 -2.346 RESID 57 (S): C 178.403 178.403 176.824 1.579 RESID 57 (S): CA 60.751 60.751 61.310 -0.559 RESID 57 (S): CB 62.656 62.656 62.681 -0.025 RESID 58 (D): N 125.051 125.051 121.354 3.697 RESID 58 (D): C 176.085 176.085 177.036 -0.951 RESID 58 (D): CA 57.592 57.592 56.157 1.435 RESID 58 (D): CB 38.834 38.834 40.916 -2.082 RESID 59 (Y): N 113.039 113.039 115.898 -2.859 RESID 59 (Y): C 175.980 175.980 175.003 0.977 RESID 59 (Y): CA 57.117 57.117 58.619 -1.502 RESID 59 (Y): CB 40.451 40.451 37.974 2.477 RESID 60 (N): N 117.395 117.395 115.029 2.366 RESID 60 (N): C 174.090 174.090 174.779 -0.689 RESID 60 (N): CA 53.685 53.685 53.966 -0.281 RESID 60 (N): CB 37.668 37.668 37.314 0.354 RESID 61 (I): N 118.676 118.676 118.176 0.500 RESID 61 (I): C 174.143 174.143 176.091 -1.948 RESID 61 (I): CA 62.910 62.910 60.619 2.291 RESID 61 (I): CB 36.447 36.447 37.299 -0.852 RESID 62 (Q): N 125.804 125.804 125.872 -0.068 RESID 62 (Q): C 175.238 175.238 176.687 -1.449 RESID 62 (Q): CA 53.591 53.591 54.616 -1.025 RESID 62 (Q): CB 32.176 32.176 30.561 1.615 RESID 63 (K): N 119.391 119.391 121.621 -2.230 RESID 63 (K): C 176.583 176.583 175.602 0.981 RESID 63 (K): CA 58.439 58.439 57.991 0.448 RESID 63 (K): CB 32.841 32.841 30.764 2.077 RESID 64 (E): N 114.930 114.930 114.463 0.467 RESID 64 (E): C 174.910 174.910 175.100 -0.190 RESID 64 (E): CA 58.210 58.210 56.603 1.607 RESID 64 (E): CB 26.087 26.087 27.145 -1.058 RESID 65 (S): N 115.678 115.678 114.415 1.263 RESID 65 (S): C 171.997 171.997 174.940 -2.943 RESID 65 (S): CA 61.259 61.259 58.591 2.668 RESID 65 (S): CB 65.081 65.081 64.594 0.487 RESID 66 (T): N 118.225 118.225 118.604 -0.379 RESID 66 (T): C 172.934 172.934 174.020 -1.086 RESID 66 (T): CA 62.542 62.542 62.414 0.128 RESID 66 (T): CB 69.996 69.996 69.654 0.342 RESID 67 (L): N 128.926 128.926 128.101 0.825 RESID 67 (L): C 175.489 175.489 176.042 -0.553 RESID 67 (L): CA 53.446 53.446 53.762 -0.316 RESID 67 (L): CB 44.469 44.469 43.481 0.988 RESID 68 (H): N 117.795 117.795 122.099 -4.304 RESID 68 (H): C 175.598 175.598 174.464 1.134 RESID 68 (H): CA 54.470 54.470 55.322 -0.851 RESID 68 (H): CB 30.406 30.406 31.177 -0.771 RESID 69 (L): N 125.977 125.977 123.651 2.326 RESID 69 (L): C 176.381 176.381 175.962 0.419 RESID 69 (L): CA 55.244 55.244 53.759 1.485 RESID 69 (L): CB 41.876 41.876 44.658 -2.782 RESID 70 (V): N 112.216 112.216 118.617 -6.401 RESID 70 (V): C 176.198 176.198 174.697 1.501 RESID 70 (V): CA 58.852 58.852 61.462 -2.610 RESID 70 (V): CB 36.273 36.273 33.303 2.970 RESID 71 (L): N 119.738 119.738 119.169 0.569 N HA C CA CB H RESID 3 (I): -3.050 ----- -1.830 -1.274 -0.369 ----- RESID 4 (F): -5.640 ----- 2.554 -1.284 -0.953 ----- RESID 5 (V): -3.595 ----- 1.798 -0.373 -0.862 ----- RESID 6 (K): 2.423 ----- 0.894 -1.567 0.046 ----- RESID 7 (T): -1.590 ----- 0.818 -0.274 -0.055 ----- RESID 8 (L): 2.158 ----- 0.393 0.062 1.167 ----- RESID 9 (T): -9.250 ----- 0.293 -1.265 0.147 ----- RESID 10 (G): -0.544 ----- -0.789 0.055 ----- ----- RESID 11 (K): -0.567 ----- -0.783 0.202 -0.004 ----- RESID 12 (T): 2.376 ----- -0.016 0.462 0.695 ----- RESID 13 (I): 0.102 ----- 0.989 -0.101 0.749 ----- RESID 14 (T): 3.075 ----- 0.155 2.019 -0.837 ----- RESID 15 (L): 2.255 ----- -1.948 -0.969 2.289 ----- RESID 16 (E): 1.007 ----- 0.124 -1.944 0.263 ----- RESID 17 (V): -3.771 ----- 1.193 -0.784 1.470 ----- RESID 18 (E): -3.151 ----- 0.178 1.037 1.534 ----- RESID 19 (P): ----- ----- 1.029 1.580 0.368 ----- RESID 20 (S): -2.283 ----- -1.045 -2.322 -1.991 ----- RESID 21 (D): 0.363 ----- 1.159 1.195 -1.040 ----- RESID 22 (T): -3.770 ----- 0.162 -0.828 0.402 ----- RESID 23 (I): -3.599 ----- 1.426 -2.787 -2.763 ----- RESID 24 (E): 3.932 ----- 0.038 -0.871 1.602 ----- RESID 25 (N): 4.380 ----- 2.816 -0.808 -1.962 ----- RESID 26 (V): 4.062 ----- -0.608 1.519 -0.409 ----- RESID 27 (K): 0.577 ----- 2.189 -0.205 3.887 ----- RESID 28 (A): 0.398 ----- 0.513 -0.337 0.259 ----- RESID 29 (K): -0.061 ----- 1.826 0.053 1.554 ----- RESID 30 (I): 2.993 ----- -0.256 3.523 0.195 ----- RESID 31 (Q): 2.225 ----- 0.612 0.590 -0.535 ----- RESID 32 (D): 1.530 ----- -0.651 1.210 -2.102 ----- RESID 33 (K): 0.995 ----- 0.623 1.661 1.175 ----- RESID 34 (E): -4.711 ----- 2.339 0.084 -0.644 ----- RESID 35 (G): -0.339 ----- 0.544 0.288 ----- ----- RESID 36 (I): -5.525 ----- 0.177 0.241 -1.425 ----- RESID 37 (P): ----- ----- 0.694 0.590 0.618 ----- RESID 38 (P): ----- ----- -0.013 0.713 1.466 ----- RESID 39 (D): -0.999 ----- 0.973 -0.900 -1.814 ----- RESID 40 (Q): 2.923 ----- 0.574 0.363 -0.343 ----- RESID 41 (Q): 0.633 ----- -0.055 0.930 0.182 ----- RESID 42 (R): 0.139 ----- -1.012 0.116 -1.670 ----- RESID 43 (L): 4.728 ----- -0.063 -0.056 2.027 ----- RESID 44 (I): 0.893 ----- 2.050 -2.299 -0.805 ----- RESID 45 (F): -1.958 ----- -0.353 -0.591 1.243 ----- RESID 46 (A): 6.098 ----- 0.211 -0.292 -0.366 ----- RESID 47 (G): -0.746 ----- -1.421 0.094 ----- ----- RESID 48 (K): -1.056 ----- -0.562 -0.684 -1.962 ----- RESID 49 (Q): -2.138 ----- 0.594 0.198 0.648 ----- RESID 50 (L): -5.886 ----- -0.015 -0.974 -0.275 ----- RESID 51 (E): -1.409 ----- -0.088 0.478 -0.825 ----- RESID 52 (D): -0.514 ----- -0.159 2.571 0.205 ----- RESID 53 (G): -6.531 ----- 1.539 1.231 ----- ----- RESID 54 (R): 1.256 ----- -0.582 -2.331 1.002 ----- RESID 55 (T): -8.706 ----- 1.342 -4.032 4.069 ----- RESID 56 (L): -10.478 ----- 1.985 1.371 -2.280 ----- RESID 57 (S): -2.346 ----- 1.579 -0.559 -0.025 ----- RESID 58 (D): 3.697 ----- -0.951 1.435 -2.082 ----- RESID 59 (Y): -2.859 ----- 0.977 -1.502 2.477 ----- RESID 60 (N): 2.366 ----- -0.689 -0.281 0.354 ----- RESID 61 (I): 0.500 ----- -1.948 2.291 -0.852 ----- RESID 62 (Q): -0.068 ----- -1.449 -1.025 1.615 ----- RESID 63 (K): -2.230 ----- 0.981 0.448 2.077 ----- RESID 64 (E): 0.467 ----- -0.190 1.607 -1.058 ----- RESID 65 (S): 1.263 ----- -2.943 2.668 0.487 ----- RESID 66 (T): -0.379 ----- -1.086 0.128 0.342 ----- RESID 67 (L): 0.825 ----- -0.553 -0.316 0.988 ----- RESID 68 (H): -4.304 ----- 1.134 -0.851 -0.771 ----- RESID 69 (L): 2.326 ----- 0.419 1.485 -2.782 ----- RESID 70 (V): -6.401 ----- 1.501 -2.610 2.970 ----- RESID 71 (L): 0.569 ----- ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.553 ppm Count: 67 Average Difference: 0.606 +/- 3.528 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.177 ppm Count: 69 Average Difference: -0.279 +/- 1.152 ppm DATA CS_STAT_INFO CA RMS: 1.372 ppm Count: 69 Average Difference: 0.049 +/- 1.381 ppm DATA CS_STAT_INFO CB RMS: 1.475 ppm Count: 65 Average Difference: -0.108 +/- 1.483 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm