For BMRB entry 19148: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 29 (A): N 125.100 125.100 122.729 2.371 RESID 29 (A): HA 4.817 4.817 5.101 -0.284 RESID 29 (A): C 176.438 176.438 175.095 1.343 RESID 29 (A): CA 51.870 51.870 50.869 1.001 RESID 29 (A): CB 20.920 20.920 22.662 -1.742 RESID 29 (A): H 8.267 8.267 7.868 0.399 RESID 30 (V): N 118.800 118.800 116.535 2.265 RESID 30 (V): HA 4.350 4.350 4.367 -0.017 RESID 30 (V): C 173.844 173.844 174.588 -0.744 RESID 30 (V): CA 60.842 60.842 60.443 0.399 RESID 30 (V): CB 33.926 33.926 32.907 1.019 RESID 30 (V): H 8.363 8.363 8.033 0.330 RESID 31 (E): N 122.726 122.726 125.175 -2.449 RESID 31 (E): HA 5.020 5.020 4.925 0.095 RESID 31 (E): C 173.712 173.712 174.601 -0.889 RESID 31 (E): CA 54.916 54.916 54.232 0.684 RESID 31 (E): CB 33.679 33.679 32.495 1.183 RESID 31 (E): H 8.278 8.278 8.535 -0.257 RESID 32 (Y): N 120.248 120.248 125.456 -5.208 RESID 32 (Y): HA 4.731 4.731 4.914 -0.183 RESID 32 (Y): C 174.389 174.389 173.919 0.470 RESID 32 (Y): CA 57.056 57.056 56.138 0.918 RESID 32 (Y): CB 43.063 43.063 41.816 1.247 RESID 32 (Y): H 8.243 8.243 8.968 -0.725 RESID 33 (A): N 119.054 119.054 124.275 -5.221 RESID 33 (A): HA 5.734 5.734 5.380 0.354 RESID 33 (A): C 177.886 177.886 176.175 1.711 RESID 33 (A): CA 50.635 50.635 49.684 0.950 RESID 33 (A): CB 22.649 22.649 21.232 1.417 RESID 33 (A): H 8.613 8.613 9.161 -0.548 RESID 34 (C): N 124.578 124.578 122.208 2.370 RESID 34 (C): HA 5.558 5.558 5.055 0.503 RESID 34 (C): C 177.472 177.472 177.069 0.403 RESID 34 (C): CA 56.727 56.727 56.255 0.472 RESID 34 (C): CB 32.362 32.362 29.693 2.669 RESID 34 (C): H 9.090 9.090 9.279 -0.189 RESID 35 (E): N 121.981 121.981 119.760 2.221 RESID 35 (E): HA 4.202 4.202 4.175 0.027 RESID 35 (E): C 177.190 177.190 177.005 0.185 RESID 35 (E): CA 59.031 59.031 58.827 0.204 RESID 35 (E): CB 29.893 29.893 29.063 0.830 RESID 35 (E): H 8.865 8.865 8.991 -0.126 RESID 36 (K): N 121.258 121.258 118.719 2.539 RESID 36 (K): HA 4.273 4.273 4.296 -0.023 RESID 36 (K): C 176.551 176.551 177.249 -0.698 RESID 36 (K): CA 55.986 55.986 56.349 -0.363 RESID 36 (K): CB 32.115 32.115 32.056 0.059 RESID 36 (K): H 9.341 9.341 7.959 1.382 RESID 37 (G): N 107.582 107.582 107.492 0.090 RESID 37 (G): C 174.746 174.746 174.042 0.704 RESID 37 (G): CA 45.367 45.367 45.020 0.347 RESID 37 (G): H 7.902 7.902 8.001 -0.099 RESID 38 (H): N 122.025 122.025 120.822 1.203 RESID 38 (H): HA 4.905 4.905 4.866 0.039 RESID 38 (H): C 174.351 174.351 173.754 0.597 RESID 38 (H): CA 56.644 56.644 55.247 1.397 RESID 38 (H): CB 30.880 30.880 31.961 -1.081 RESID 38 (H): H 7.812 7.812 7.883 -0.071 RESID 39 (R): N 122.401 122.401 124.468 -2.067 RESID 39 (R): HA 5.717 5.717 5.461 0.256 RESID 39 (R): C 175.573 175.573 175.278 0.295 RESID 39 (R): CA 54.863 54.863 54.796 0.067 RESID 39 (R): CB 33.597 33.597 32.612 0.985 RESID 39 (R): H 8.473 8.473 8.237 0.236 RESID 40 (F): N 119.867 119.867 119.349 0.518 RESID 40 (F): HA 5.104 5.104 5.052 0.052 RESID 40 (F): C 171.945 171.945 173.063 -1.118 RESID 40 (F): CA 55.903 55.903 56.053 -0.150 RESID 40 (F): CB 40.346 40.346 42.761 -2.416 RESID 40 (F): H 8.531 8.531 8.999 -0.468 RESID 41 (E): N 118.749 118.749 120.935 -2.186 RESID 41 (E): HA 5.361 5.361 5.586 -0.225 RESID 41 (E): C 176.532 176.532 175.380 1.152 RESID 41 (E): CA 54.175 54.175 54.417 -0.242 RESID 41 (E): CB 33.103 33.103 32.468 0.635 RESID 41 (E): H 8.478 8.478 8.772 -0.294 RESID 42 (M): N 121.000 121.000 119.397 1.603 RESID 42 (M): HA 5.148 5.148 5.038 0.110 RESID 42 (M): C 173.862 173.862 173.529 0.333 RESID 42 (M): CA 51.047 51.047 52.613 -1.566 RESID 42 (M): CB 34.914 34.914 36.798 -1.885 RESID 42 (M): H 8.926 8.926 8.789 0.137 RESID 43 (P): HA 4.978 4.978 4.771 0.207 RESID 43 (P): C 176.006 176.006 175.526 0.480 RESID 43 (P): CA 61.739 61.739 62.766 -1.027 RESID 43 (P): CB 31.292 31.292 31.883 -0.591 RESID 44 (F): N 119.990 119.990 124.551 -4.561 RESID 44 (F): HA 4.786 4.786 4.713 0.073 RESID 44 (F): C 175.216 175.216 175.120 0.096 RESID 44 (F): CA 56.480 56.480 56.516 -0.036 RESID 44 (F): CB 42.404 42.404 42.567 -0.163 RESID 44 (F): H 8.135 8.135 9.137 -1.002 RESID 45 (S): N 116.512 116.512 115.830 0.682 RESID 45 (S): HA 4.596 4.596 4.516 0.080 RESID 45 (S): C 175.742 175.742 175.581 0.161 RESID 45 (S): CA 58.044 58.044 57.222 0.822 RESID 45 (S): CB 63.970 63.970 63.936 0.034 RESID 45 (S): H 8.483 8.483 8.543 -0.060 RESID 46 (V): N 120.000 120.000 128.258 -8.258 RESID 46 (V): HA 4.054 4.054 4.045 0.009 RESID 46 (V): C 176.400 176.400 175.730 0.670 RESID 46 (V): CA 63.888 63.888 63.489 0.400 RESID 46 (V): CB 31.950 31.950 32.054 -0.104 RESID 46 (V): H 8.220 8.220 8.909 -0.689 RESID 47 (E): N 120.013 120.013 119.049 0.964 RESID 47 (E): HA 4.247 4.247 4.447 -0.200 RESID 47 (E): C 176.006 176.006 175.270 0.736 RESID 47 (E): CA 56.974 56.974 55.217 1.757 RESID 47 (E): CB 29.481 29.481 29.724 -0.243 RESID 47 (E): H 8.401 8.401 7.644 0.757 RESID 48 (A): N 122.458 122.458 122.781 -0.323 RESID 48 (A): HA 4.353 4.353 4.558 -0.205 RESID 48 (A): C 176.870 176.870 176.797 0.073 RESID 48 (A): CA 52.199 52.199 51.284 0.915 RESID 48 (A): CB 20.591 20.591 20.416 0.175 RESID 48 (A): H 7.542 7.542 7.299 0.243 RESID 49 (E): N 119.217 119.217 120.641 -1.424 RESID 49 (E): HA 4.268 4.268 4.291 -0.023 RESID 49 (E): C 175.761 175.761 175.748 0.013 RESID 49 (E): CA 55.903 55.903 55.071 0.832 RESID 49 (E): CB 30.140 30.140 29.132 1.008 RESID 49 (E): H 8.061 8.061 8.587 -0.526 RESID 50 (I): N 126.270 126.270 126.736 -0.466 RESID 50 (I): HA 3.908 3.908 3.806 0.102 RESID 50 (I): C 174.483 174.483 174.710 -0.227 RESID 50 (I): CA 58.126 58.126 57.575 0.551 RESID 50 (I): CB 38.371 38.371 36.012 2.359 RESID 50 (I): H 8.152 8.152 7.668 0.484 RESID 52 (P): HA 4.554 4.554 4.307 0.247 RESID 52 (P): C 175.742 175.742 175.683 0.059 RESID 52 (P): CA 64.490 64.490 64.560 -0.070 RESID 52 (P): CB 32.330 32.330 32.006 0.324 RESID 53 (E): N 114.593 114.593 113.903 0.690 RESID 53 (E): HA 5.682 5.682 5.099 0.583 RESID 53 (E): C 173.844 173.844 174.302 -0.458 RESID 53 (E): CA 53.906 53.906 54.707 -0.801 RESID 53 (E): CB 34.008 34.008 32.057 1.951 RESID 53 (E): H 7.387 7.387 7.595 -0.208 RESID 54 (W): N 122.688 122.688 122.408 0.280 RESID 54 (W): HA 4.301 4.301 4.881 -0.580 RESID 54 (W): C 174.013 174.013 174.199 -0.186 RESID 54 (W): CA 56.397 56.397 56.294 0.103 RESID 54 (W): CB 32.444 32.444 32.959 -0.514 RESID 54 (W): H 9.030 9.030 9.281 -0.251 RESID 55 (E): N 125.661 125.661 123.498 2.163 RESID 55 (E): HA 4.063 4.063 4.235 -0.172 RESID 55 (E): C 175.893 175.893 175.652 0.241 RESID 55 (E): CA 57.056 57.056 57.393 -0.337 RESID 55 (E): CB 30.386 30.386 30.597 -0.211 RESID 55 (E): H 7.143 7.143 8.004 -0.861 RESID 56 (C): N 126.844 126.844 127.094 -0.250 RESID 56 (C): HA 4.300 4.300 4.657 -0.357 RESID 56 (C): C 177.998 177.998 175.209 2.789 RESID 56 (C): CA 60.925 60.925 58.834 2.091 RESID 56 (C): CB 30.304 30.304 26.898 3.406 RESID 56 (C): H 9.476 9.476 8.888 0.588 RESID 57 (K): N 130.306 130.306 127.530 2.776 RESID 57 (K): HA 3.874 3.874 4.157 -0.283 RESID 57 (K): C 175.686 175.686 176.818 -1.132 RESID 57 (K): CA 57.961 57.961 57.705 0.256 RESID 57 (K): CB 33.020 33.020 32.075 0.945 RESID 57 (K): H 5.816 5.816 8.468 -2.652 RESID 58 (V): N 121.332 121.332 118.742 2.590 RESID 58 (V): HA 3.707 3.707 3.721 -0.014 RESID 58 (V): C 177.397 177.397 176.941 0.456 RESID 58 (V): CA 64.958 64.958 64.769 0.189 RESID 58 (V): CB 32.436 32.436 32.198 0.238 RESID 58 (V): H 8.883 8.883 7.402 1.481 RESID 59 (C): N 117.752 117.752 115.363 2.389 RESID 59 (C): HA 5.061 5.061 4.741 0.320 RESID 59 (C): C 176.795 176.795 174.822 1.973 RESID 59 (C): CA 58.867 58.867 58.820 0.047 RESID 59 (C): CB 34.255 34.255 30.029 4.226 RESID 59 (C): H 8.310 8.310 7.957 0.353 RESID 60 (G): N 113.490 113.490 109.951 3.539 RESID 60 (G): C 173.110 173.110 172.658 0.452 RESID 60 (G): CA 46.355 46.355 45.243 1.112 RESID 60 (G): H 8.078 8.078 7.771 0.307 RESID 61 (A): N 124.940 124.940 123.745 1.195 RESID 61 (A): HA 4.518 4.518 4.577 -0.059 RESID 61 (A): C 175.724 175.724 174.705 1.019 RESID 61 (A): CA 52.117 52.117 51.901 0.216 RESID 61 (A): CB 21.167 21.167 20.631 0.536 RESID 61 (A): H 8.516 8.516 7.871 0.645 RESID 62 (Q): N 118.486 118.486 119.632 -1.146 RESID 62 (Q): HA 4.183 4.183 4.619 -0.436 RESID 62 (Q): C 174.915 174.915 174.688 0.227 RESID 62 (Q): CA 57.632 57.632 55.053 2.579 RESID 62 (Q): CB 29.728 29.728 30.329 -0.601 RESID 62 (Q): H 8.492 8.492 8.541 -0.049 RESID 63 (A): N 129.224 129.224 129.952 -0.728 RESID 63 (A): HA 4.926 4.926 5.070 -0.144 RESID 63 (A): C 175.197 175.197 175.728 -0.531 RESID 63 (A): CA 50.306 50.306 50.421 -0.115 RESID 63 (A): CB 21.744 21.744 21.350 0.394 RESID 63 (A): H 8.863 8.863 9.429 -0.566 RESID 64 (L): N 121.213 121.213 125.577 -4.364 RESID 64 (L): HA 5.210 5.210 4.864 0.346 RESID 64 (L): C 177.322 177.322 176.562 0.760 RESID 64 (L): CA 53.928 53.928 53.970 -0.042 RESID 64 (L): CB 44.874 44.874 43.087 1.787 RESID 64 (L): H 8.137 8.137 9.030 -0.893 RESID 65 (L): N 123.951 123.951 125.871 -1.920 RESID 65 (L): HA 3.655 3.655 4.316 -0.661 RESID 65 (L): C 177.058 177.058 176.056 1.002 RESID 65 (L): CA 55.739 55.739 54.084 1.655 RESID 65 (L): CB 43.145 43.145 41.990 1.155 RESID 65 (L): H 7.619 7.619 8.536 -0.917 RESID 66 (V): N 127.050 127.050 121.178 5.872 RESID 66 (V): HA 3.928 3.928 4.377 -0.449 RESID 66 (V): C 175.536 175.536 175.427 0.109 RESID 66 (V): CA 62.735 62.735 60.890 1.845 RESID 66 (V): CB 32.280 32.280 34.382 -2.102 RESID 66 (V): H 8.392 8.392 8.706 -0.314 RESID 67 (D): N 125.550 125.550 121.590 3.960 RESID 67 (D): HA 4.626 4.626 4.305 0.321 RESID 67 (D): C 176.269 176.269 176.193 0.076 RESID 67 (D): CA 53.928 53.928 55.319 -1.391 RESID 67 (D): CB 41.663 41.663 39.676 1.987 RESID 67 (D): H 8.278 8.278 8.898 -0.620 RESID 68 (G): N 109.554 109.554 106.501 3.053 RESID 68 (G): C 173.806 173.806 173.985 -0.179 RESID 68 (G): CA 45.532 45.532 44.374 1.158 RESID 68 (G): H 8.303 8.303 8.325 -0.022 RESID 69 (D): N 120.592 120.592 122.016 -1.424 RESID 69 (D): HA 4.702 4.702 4.445 0.257 RESID 69 (D): C 176.476 176.476 176.558 -0.082 RESID 69 (D): CA 54.175 54.175 55.105 -0.930 RESID 69 (D): CB 41.499 41.499 41.389 0.110 RESID 69 (D): H 8.276 8.276 7.906 0.370 RESID 70 (G): N 108.866 108.866 106.744 2.122 RESID 70 (G): C 172.001 172.001 171.988 0.013 RESID 70 (G): CA 44.791 44.791 45.189 -0.398 RESID 70 (G): H 8.175 8.175 7.870 0.305 RESID 71 (P): HA 4.423 4.423 4.931 -0.508 RESID 71 (P): C 177.171 177.171 177.906 -0.735 RESID 71 (P): CA 63.312 63.312 62.187 1.125 RESID 71 (P): CB 32.197 32.197 32.177 0.020 RESID 72 (E): N 120.852 120.852 123.503 -2.651 RESID 72 (E): HA 4.256 4.256 3.816 0.440 RESID 72 (E): C 176.494 176.494 177.802 -1.308 RESID 72 (E): CA 56.727 56.727 60.359 -3.632 RESID 72 (E): CB 30.386 30.386 29.588 0.798 RESID 72 (E): H 8.466 8.466 8.938 -0.472 RESID 73 (E): N 122.189 122.189 117.345 4.844 RESID 73 (E): HA 1.984 1.984 4.321 -2.337 RESID 73 (E): C 176.043 176.043 176.366 -0.323 RESID 73 (E): CA 56.644 56.644 55.362 1.282 RESID 73 (E): CB 30.386 30.386 28.739 1.647 RESID 73 (E): H 8.292 8.292 8.306 -0.014 RESID 74 (K): N 123.989 123.989 120.649 3.340 RESID 74 (K): HA 4.369 4.369 4.035 0.334 RESID 74 (K): C 175.423 175.423 176.172 -0.749 RESID 74 (K): CA 56.397 56.397 57.452 -1.055 RESID 74 (K): CB 32.938 32.938 32.787 0.151 RESID 74 (K): H 8.309 8.309 7.572 0.737 N HA C CA CB H RESID 30 (V): 2.265 -0.017 -0.744 0.399 1.019 0.330 RESID 31 (E): -2.449 0.095 -0.889 0.684 1.183 -0.257 RESID 32 (Y): -5.208 -0.183 0.470 0.918 1.247 -0.725 RESID 33 (A): -5.221 0.354 1.711 0.950 1.417 -0.548 RESID 34 (C): 2.370 0.503 0.403 0.472 2.669 -0.189 RESID 35 (E): 2.221 0.027 0.185 0.204 0.830 -0.126 RESID 36 (K): 2.539 -0.023 -0.698 -0.363 0.059 1.382 RESID 37 (G): 0.090 ----- 0.704 0.347 ----- -0.099 RESID 38 (H): 1.203 0.039 0.597 1.397 -1.081 -0.071 RESID 39 (R): -2.067 0.256 0.295 0.067 0.985 0.236 RESID 40 (F): 0.518 0.052 -1.118 -0.150 -2.416 -0.468 RESID 41 (E): -2.186 -0.225 1.152 -0.242 0.635 -0.294 RESID 42 (M): 1.603 0.110 0.333 -1.566 -1.885 0.137 RESID 43 (P): ----- 0.207 0.480 -1.027 -0.591 ----- RESID 44 (F): -4.561 0.073 0.096 -0.036 -0.163 -1.002 RESID 45 (S): 0.682 0.080 0.161 0.822 0.034 -0.060 RESID 46 (V): -8.258 0.009 0.670 0.400 -0.104 -0.689 RESID 47 (E): 0.964 -0.200 0.736 1.757 -0.243 0.757 RESID 48 (A): -0.323 -0.205 0.073 0.915 0.175 0.243 RESID 49 (E): -1.424 -0.023 0.013 0.832 1.008 -0.526 RESID 50 (I): -0.466 0.102 -0.227 0.551 2.359 0.484 RESID 52 (P): ----- 0.247 0.059 -0.070 0.324 ----- RESID 53 (E): 0.690 0.583 -0.458 -0.801 1.951 -0.208 RESID 54 (W): 0.280 -0.580 -0.186 0.103 -0.514 -0.251 RESID 55 (E): 2.163 -0.172 0.241 -0.337 -0.211 -0.861 RESID 56 (C): -0.250 -0.357 2.789 2.091 3.406 0.588 RESID 57 (K): 2.776 -0.283 -1.132 0.256 0.945 -2.652 RESID 58 (V): 2.590 -0.014 0.456 0.189 0.238 1.481 RESID 59 (C): 2.389 0.320 1.973 0.047 4.226 0.353 RESID 60 (G): 3.539 ----- 0.452 1.112 ----- 0.307 RESID 61 (A): 1.195 -0.059 1.019 0.216 0.536 0.645 RESID 62 (Q): -1.146 -0.436 0.227 2.579 -0.601 -0.049 RESID 63 (A): -0.728 -0.144 -0.531 -0.115 0.394 -0.566 RESID 64 (L): -4.364 0.346 0.760 -0.042 1.787 -0.893 RESID 65 (L): -1.920 -0.661 1.002 1.655 1.155 -0.917 RESID 66 (V): 5.872 -0.449 0.109 1.845 -2.102 -0.314 RESID 67 (D): 3.960 0.321 0.076 -1.391 1.987 -0.620 RESID 68 (G): 3.053 ----- -0.179 1.158 ----- -0.022 RESID 69 (D): -1.424 0.257 -0.082 -0.930 0.110 0.370 RESID 70 (G): 2.122 ----- 0.013 -0.398 ----- 0.305 RESID 71 (P): ----- -0.508 -0.735 1.125 0.020 ----- RESID 72 (E): -2.651 0.440 -1.308 -3.632 0.798 -0.472 RESID 73 (E): 4.844 -2.337 -0.323 1.282 1.647 -0.014 RESID 74 (K): 3.340 0.334 -0.749 -1.055 0.151 0.737 DATA CS_STAT_INFO N RMS: 2.951 ppm Count: 42 Average Difference: -0.262 +/- 2.975 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 48 Average Difference: 0.010 +/- 0.466 ppm DATA CS_STAT_INFO C RMS: 0.837 ppm Count: 45 Average Difference: -0.205 +/- 0.820 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 45 Average Difference: -0.294 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 1.461 ppm Count: 41 Average Difference: -0.528 +/- 1.380 ppm DATA CS_STAT_INFO HN RMS: 0.701 ppm Count: 42 Average Difference: 0.099 +/- 0.702 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 29 (A): N 125.100 125.100 122.996 2.104 RESID 29 (A): HA 4.817 4.817 5.000 -0.183 RESID 29 (A): C 176.438 176.438 175.427 1.011 RESID 29 (A): CA 51.870 51.870 50.985 0.885 RESID 29 (A): CB 20.920 20.920 22.655 -1.735 RESID 29 (A): H 8.267 8.267 7.967 0.300 RESID 30 (V): N 118.800 118.800 116.137 2.663 RESID 30 (V): HA 4.350 4.350 4.248 0.102 RESID 30 (V): C 173.844 173.844 174.568 -0.724 RESID 30 (V): CA 60.842 60.842 60.958 -0.116 RESID 30 (V): CB 33.926 33.926 33.645 0.281 RESID 30 (V): H 8.363 8.363 8.008 0.355 RESID 31 (E): N 122.726 122.726 125.173 -2.447 RESID 31 (E): HA 5.020 5.020 5.063 -0.043 RESID 31 (E): C 173.712 173.712 174.673 -0.961 RESID 31 (E): CA 54.916 54.916 54.021 0.895 RESID 31 (E): CB 33.679 33.679 33.165 0.514 RESID 31 (E): H 8.278 8.278 8.626 -0.348 RESID 32 (Y): N 120.248 120.248 125.142 -4.894 RESID 32 (Y): HA 4.731 4.731 4.897 -0.166 RESID 32 (Y): C 174.389 174.389 174.003 0.386 RESID 32 (Y): CA 57.056 57.056 56.261 0.795 RESID 32 (Y): CB 43.063 43.063 41.788 1.275 RESID 32 (Y): H 8.243 8.243 9.010 -0.767 RESID 33 (A): N 119.054 119.054 124.538 -5.484 RESID 33 (A): HA 5.734 5.734 5.352 0.382 RESID 33 (A): C 177.886 177.886 176.626 1.260 RESID 33 (A): CA 50.635 50.635 49.592 1.043 RESID 33 (A): CB 22.649 22.649 20.964 1.685 RESID 33 (A): H 8.613 8.613 9.182 -0.569 RESID 34 (C): N 124.578 124.578 123.111 1.467 RESID 34 (C): HA 5.558 5.558 5.257 0.301 RESID 34 (C): C 177.472 177.472 177.252 0.220 RESID 34 (C): CA 56.727 56.727 56.828 -0.101 RESID 34 (C): CB 32.362 32.362 29.563 2.799 RESID 34 (C): H 9.090 9.090 9.282 -0.192 RESID 35 (E): N 121.981 121.981 120.616 1.365 RESID 35 (E): HA 4.202 4.202 4.138 0.064 RESID 35 (E): C 177.190 177.190 177.772 -0.582 RESID 35 (E): CA 59.031 59.031 58.830 0.201 RESID 35 (E): CB 29.893 29.893 29.407 0.486 RESID 35 (E): H 8.865 8.865 8.674 0.191 RESID 36 (K): N 121.258 121.258 117.773 3.485 RESID 36 (K): HA 4.273 4.273 4.390 -0.117 RESID 36 (K): C 176.551 176.551 176.512 0.039 RESID 36 (K): CA 55.986 55.986 55.567 0.419 RESID 36 (K): CB 32.115 32.115 32.140 -0.025 RESID 36 (K): H 9.341 9.341 7.701 1.640 RESID 37 (G): N 107.582 107.582 107.975 -0.393 RESID 37 (G): C 174.746 174.746 173.944 0.802 RESID 37 (G): CA 45.367 45.367 45.428 -0.061 RESID 37 (G): H 7.902 7.902 7.742 0.160 RESID 38 (H): N 122.025 122.025 119.901 2.124 RESID 38 (H): HA 4.905 4.905 4.868 0.037 RESID 38 (H): C 174.351 174.351 173.954 0.397 RESID 38 (H): CA 56.644 56.644 54.723 1.921 RESID 38 (H): CB 30.880 30.880 31.985 -1.105 RESID 38 (H): H 7.812 7.812 8.107 -0.295 RESID 39 (R): N 122.401 122.401 126.739 -4.338 RESID 39 (R): HA 5.717 5.717 5.544 0.173 RESID 39 (R): C 175.573 175.573 175.610 -0.037 RESID 39 (R): CA 54.863 54.863 55.299 -0.436 RESID 39 (R): CB 33.597 33.597 31.915 1.682 RESID 39 (R): H 8.473 8.473 8.637 -0.164 RESID 40 (F): N 119.867 119.867 119.755 0.112 RESID 40 (F): HA 5.104 5.104 5.101 0.003 RESID 40 (F): C 171.945 171.945 173.242 -1.297 RESID 40 (F): CA 55.903 55.903 55.876 0.027 RESID 40 (F): CB 40.346 40.346 42.185 -1.839 RESID 40 (F): H 8.531 8.531 9.028 -0.497 RESID 41 (E): N 118.749 118.749 123.095 -4.346 RESID 41 (E): HA 5.361 5.361 5.357 0.004 RESID 41 (E): C 176.532 176.532 175.984 0.548 RESID 41 (E): CA 54.175 54.175 55.307 -1.132 RESID 41 (E): CB 33.103 33.103 31.550 1.553 RESID 41 (E): H 8.478 8.478 8.820 -0.342 RESID 42 (M): N 121.000 121.000 121.646 -0.646 RESID 42 (M): HA 5.148 5.148 5.060 0.088 RESID 42 (M): C 173.862 173.862 173.646 0.216 RESID 42 (M): CA 51.047 51.047 51.824 -0.777 RESID 42 (M): CB 34.914 34.914 35.695 -0.781 RESID 42 (M): H 8.926 8.926 9.064 -0.138 RESID 43 (P): HA 4.978 4.978 4.692 0.286 RESID 43 (P): C 176.006 176.006 175.448 0.558 RESID 43 (P): CA 61.739 61.739 62.622 -0.883 RESID 43 (P): CB 31.292 31.292 31.693 -0.401 RESID 44 (F): N 119.990 119.990 123.460 -3.470 RESID 44 (F): HA 4.786 4.786 4.688 0.098 RESID 44 (F): C 175.216 175.216 174.476 0.740 RESID 44 (F): CA 56.480 56.480 56.297 0.183 RESID 44 (F): CB 42.404 42.404 42.755 -0.351 RESID 44 (F): H 8.135 8.135 8.284 -0.149 RESID 45 (S): N 116.512 116.512 115.326 1.186 RESID 45 (S): HA 4.596 4.596 4.582 0.014 RESID 45 (S): C 175.742 175.742 175.574 0.168 RESID 45 (S): CA 58.044 58.044 57.361 0.683 RESID 45 (S): CB 63.970 63.970 64.412 -0.442 RESID 45 (S): H 8.483 8.483 8.496 -0.013 RESID 46 (V): N 120.000 120.000 127.604 -7.604 RESID 46 (V): HA 4.054 4.054 4.015 0.039 RESID 46 (V): C 176.400 176.400 175.624 0.776 RESID 46 (V): CA 63.888 63.888 63.160 0.728 RESID 46 (V): CB 31.950 31.950 31.717 0.233 RESID 46 (V): H 8.220 8.220 9.015 -0.795 RESID 47 (E): N 120.013 120.013 119.662 0.351 RESID 47 (E): HA 4.247 4.247 4.422 -0.175 RESID 47 (E): C 176.006 176.006 175.286 0.720 RESID 47 (E): CA 56.974 56.974 55.344 1.630 RESID 47 (E): CB 29.481 29.481 30.364 -0.883 RESID 47 (E): H 8.401 8.401 7.694 0.707 RESID 48 (A): N 122.458 122.458 123.137 -0.679 RESID 48 (A): HA 4.353 4.353 4.610 -0.257 RESID 48 (A): C 176.870 176.870 175.480 1.390 RESID 48 (A): CA 52.199 52.199 50.697 1.502 RESID 48 (A): CB 20.591 20.591 20.987 -0.396 RESID 48 (A): H 7.542 7.542 7.423 0.119 RESID 49 (E): N 119.217 119.217 120.559 -1.342 RESID 49 (E): HA 4.268 4.268 4.606 -0.338 RESID 49 (E): C 175.761 175.761 176.148 -0.387 RESID 49 (E): CA 55.903 55.903 56.092 -0.189 RESID 49 (E): CB 30.140 30.140 30.086 0.054 RESID 49 (E): H 8.061 8.061 8.553 -0.492 RESID 50 (I): N 126.270 126.270 128.287 -2.017 RESID 50 (I): HA 3.908 3.908 4.007 -0.099 RESID 50 (I): C 174.483 174.483 173.896 0.587 RESID 50 (I): CA 58.126 58.126 56.663 1.463 RESID 50 (I): CB 38.371 38.371 35.774 2.597 RESID 50 (I): H 8.152 8.152 8.545 -0.393 RESID 52 (P): HA 4.554 4.554 4.274 0.280 RESID 52 (P): C 175.742 175.742 175.894 -0.152 RESID 52 (P): CA 64.490 64.490 64.303 0.187 RESID 52 (P): CB 32.330 32.330 32.328 0.002 RESID 53 (E): N 114.593 114.593 112.677 1.916 RESID 53 (E): HA 5.682 5.682 5.004 0.678 RESID 53 (E): C 173.844 173.844 174.686 -0.842 RESID 53 (E): CA 53.906 53.906 54.614 -0.708 RESID 53 (E): CB 34.008 34.008 33.033 0.975 RESID 53 (E): H 7.387 7.387 7.665 -0.278 RESID 54 (W): N 122.688 122.688 121.703 0.985 RESID 54 (W): HA 4.301 4.301 4.809 -0.508 RESID 54 (W): C 174.013 174.013 174.173 -0.160 RESID 54 (W): CA 56.397 56.397 56.235 0.162 RESID 54 (W): CB 32.444 32.444 33.157 -0.713 RESID 54 (W): H 9.030 9.030 9.197 -0.167 RESID 55 (E): N 125.661 125.661 122.796 2.865 RESID 55 (E): HA 4.063 4.063 4.228 -0.165 RESID 55 (E): C 175.893 175.893 175.460 0.433 RESID 55 (E): CA 57.056 57.056 57.029 0.028 RESID 55 (E): CB 30.386 30.386 30.833 -0.447 RESID 55 (E): H 7.143 7.143 7.872 -0.729 RESID 56 (C): N 126.844 126.844 127.173 -0.329 RESID 56 (C): HA 4.300 4.300 4.615 -0.315 RESID 56 (C): C 177.998 177.998 175.660 2.338 RESID 56 (C): CA 60.925 60.925 57.549 3.376 RESID 56 (C): CB 30.304 30.304 26.345 3.959 RESID 56 (C): H 9.476 9.476 8.955 0.521 RESID 57 (K): N 130.306 130.306 128.651 1.655 RESID 57 (K): HA 3.874 3.874 4.219 -0.345 RESID 57 (K): C 175.686 175.686 175.961 -0.275 RESID 57 (K): CA 57.961 57.961 56.192 1.769 RESID 57 (K): CB 33.020 33.020 31.170 1.850 RESID 57 (K): H 5.816 5.816 8.490 -2.674 RESID 58 (V): N 121.332 121.332 117.963 3.369 RESID 58 (V): HA 3.707 3.707 3.786 -0.079 RESID 58 (V): C 177.397 177.397 176.731 0.666 RESID 58 (V): CA 64.958 64.958 64.574 0.384 RESID 58 (V): CB 32.436 32.436 32.603 -0.167 RESID 58 (V): H 8.883 8.883 7.316 1.567 RESID 59 (C): N 117.752 117.752 117.170 0.582 RESID 59 (C): HA 5.061 5.061 4.690 0.371 RESID 59 (C): C 176.795 176.795 174.939 1.856 RESID 59 (C): CA 58.867 58.867 58.807 0.060 RESID 59 (C): CB 34.255 34.255 29.934 4.321 RESID 59 (C): H 8.310 8.310 8.178 0.132 RESID 60 (G): N 113.490 113.490 110.342 3.148 RESID 60 (G): C 173.110 173.110 172.798 0.312 RESID 60 (G): CA 46.355 46.355 44.980 1.375 RESID 60 (G): H 8.078 8.078 7.675 0.403 RESID 61 (A): N 124.940 124.940 121.077 3.863 RESID 61 (A): HA 4.518 4.518 4.658 -0.140 RESID 61 (A): C 175.724 175.724 174.687 1.037 RESID 61 (A): CA 52.117 52.117 51.477 0.640 RESID 61 (A): CB 21.167 21.167 21.336 -0.169 RESID 61 (A): H 8.516 8.516 7.344 1.172 RESID 62 (Q): N 118.486 118.486 118.794 -0.308 RESID 62 (Q): HA 4.183 4.183 4.651 -0.468 RESID 62 (Q): C 174.915 174.915 174.262 0.653 RESID 62 (Q): CA 57.632 57.632 54.560 3.072 RESID 62 (Q): CB 29.728 29.728 31.839 -2.111 RESID 62 (Q): H 8.492 8.492 8.919 -0.427 RESID 63 (A): N 129.224 129.224 126.272 2.952 RESID 63 (A): HA 4.926 4.926 5.234 -0.308 RESID 63 (A): C 175.197 175.197 175.254 -0.057 RESID 63 (A): CA 50.306 50.306 50.120 0.186 RESID 63 (A): CB 21.744 21.744 22.796 -1.052 RESID 63 (A): H 8.863 8.863 9.328 -0.465 RESID 64 (L): N 121.213 121.213 122.773 -1.560 RESID 64 (L): HA 5.210 5.210 5.054 0.156 RESID 64 (L): C 177.322 177.322 176.301 1.021 RESID 64 (L): CA 53.928 53.928 53.388 0.540 RESID 64 (L): CB 44.874 44.874 44.384 0.490 RESID 64 (L): H 8.137 8.137 9.220 -1.083 RESID 65 (L): N 123.951 123.951 126.078 -2.127 RESID 65 (L): HA 3.655 3.655 4.254 -0.599 RESID 65 (L): C 177.058 177.058 176.187 0.871 RESID 65 (L): CA 55.739 55.739 54.456 1.283 RESID 65 (L): CB 43.145 43.145 42.115 1.030 RESID 65 (L): H 7.619 7.619 8.818 -1.199 RESID 66 (V): N 127.050 127.050 123.625 3.425 RESID 66 (V): HA 3.928 3.928 4.328 -0.400 RESID 66 (V): C 175.536 175.536 175.013 0.523 RESID 66 (V): CA 62.735 62.735 60.460 2.275 RESID 66 (V): CB 32.280 32.280 32.282 -0.002 RESID 66 (V): H 8.392 8.392 8.633 -0.241 RESID 67 (D): N 125.550 125.550 126.197 -0.647 RESID 67 (D): HA 4.626 4.626 4.258 0.368 RESID 67 (D): C 176.269 176.269 175.286 0.983 RESID 67 (D): CA 53.928 53.928 55.288 -1.360 RESID 67 (D): CB 41.663 41.663 40.102 1.562 RESID 67 (D): H 8.278 8.278 8.856 -0.578 RESID 68 (G): N 109.554 109.554 108.089 1.465 RESID 68 (G): C 173.806 173.806 173.813 -0.007 RESID 68 (G): CA 45.532 45.532 45.106 0.426 RESID 68 (G): H 8.303 8.303 7.955 0.348 RESID 69 (D): N 120.592 120.592 121.708 -1.116 RESID 69 (D): HA 4.702 4.702 4.138 0.564 RESID 69 (D): C 176.476 176.476 176.842 -0.366 RESID 69 (D): CA 54.175 54.175 56.840 -2.665 RESID 69 (D): CB 41.499 41.499 39.795 1.704 RESID 69 (D): H 8.276 8.276 8.174 0.102 RESID 70 (G): N 108.866 108.866 105.824 3.042 RESID 70 (G): C 172.001 172.001 171.935 0.066 RESID 70 (G): CA 44.791 44.791 45.605 -0.814 RESID 70 (G): H 8.175 8.175 8.404 -0.229 RESID 71 (P): HA 4.423 4.423 4.826 -0.403 RESID 71 (P): C 177.171 177.171 177.361 -0.190 RESID 71 (P): CA 63.312 63.312 62.640 0.672 RESID 71 (P): CB 32.197 32.197 32.322 -0.125 RESID 72 (E): N 120.852 120.852 123.766 -2.914 RESID 72 (E): HA 4.256 4.256 3.893 0.363 RESID 72 (E): C 176.494 176.494 177.140 -0.646 RESID 72 (E): CA 56.727 56.727 59.580 -2.853 RESID 72 (E): CB 30.386 30.386 29.877 0.509 RESID 72 (E): H 8.466 8.466 8.835 -0.369 RESID 73 (E): N 122.189 122.189 117.249 4.940 RESID 73 (E): HA 1.984 1.984 4.359 -2.375 RESID 73 (E): C 176.043 176.043 175.378 0.665 RESID 73 (E): CA 56.644 56.644 56.246 0.398 RESID 73 (E): CB 30.386 30.386 28.696 1.690 RESID 73 (E): H 8.292 8.292 8.241 0.051 RESID 74 (K): N 123.989 123.989 121.447 2.542 RESID 74 (K): HA 4.369 4.369 4.331 0.038 RESID 74 (K): C 175.423 175.423 176.490 -1.067 RESID 74 (K): CA 56.397 56.397 56.509 -0.112 RESID 74 (K): CB 32.938 32.938 33.584 -0.646 RESID 74 (K): H 8.309 8.309 8.392 -0.083 N HA C CA CB H RESID 30 (V): 2.663 0.102 -0.724 -0.116 0.281 0.355 RESID 31 (E): -2.447 -0.043 -0.961 0.895 0.514 -0.348 RESID 32 (Y): -4.894 -0.166 0.386 0.795 1.275 -0.767 RESID 33 (A): -5.484 0.382 1.260 1.043 1.685 -0.569 RESID 34 (C): 1.467 0.301 0.220 -0.101 2.799 -0.192 RESID 35 (E): 1.365 0.064 -0.582 0.201 0.486 0.191 RESID 36 (K): 3.485 -0.117 0.039 0.419 -0.025 1.640 RESID 37 (G): -0.393 ----- 0.802 -0.061 ----- 0.160 RESID 38 (H): 2.124 0.037 0.397 1.921 -1.105 -0.295 RESID 39 (R): -4.338 0.173 -0.037 -0.436 1.682 -0.164 RESID 40 (F): 0.112 0.003 -1.297 0.027 -1.839 -0.497 RESID 41 (E): -4.346 0.004 0.548 -1.132 1.553 -0.342 RESID 42 (M): -0.646 0.088 0.216 -0.777 -0.781 -0.138 RESID 43 (P): ----- 0.286 0.558 -0.883 -0.401 ----- RESID 44 (F): -3.470 0.098 0.740 0.183 -0.351 -0.149 RESID 45 (S): 1.186 0.014 0.168 0.683 -0.442 -0.013 RESID 46 (V): -7.604 0.039 0.776 0.728 0.233 -0.795 RESID 47 (E): 0.351 -0.175 0.720 1.630 -0.883 0.707 RESID 48 (A): -0.679 -0.257 1.390 1.502 -0.396 0.119 RESID 49 (E): -1.342 -0.338 -0.387 -0.189 0.054 -0.492 RESID 50 (I): -2.017 -0.099 0.587 1.463 2.597 -0.393 RESID 52 (P): ----- 0.280 -0.152 0.187 0.002 ----- RESID 53 (E): 1.916 0.678 -0.842 -0.708 0.975 -0.278 RESID 54 (W): 0.985 -0.508 -0.160 0.162 -0.713 -0.167 RESID 55 (E): 2.865 -0.165 0.433 0.028 -0.447 -0.729 RESID 56 (C): -0.329 -0.315 2.338 3.376 3.959 0.521 RESID 57 (K): 1.655 -0.345 -0.275 1.769 1.850 -2.674 RESID 58 (V): 3.369 -0.079 0.666 0.384 -0.167 1.567 RESID 59 (C): 0.582 0.371 1.856 0.060 4.321 0.132 RESID 60 (G): 3.148 ----- 0.312 1.375 ----- 0.403 RESID 61 (A): 3.863 -0.140 1.037 0.640 -0.169 1.172 RESID 62 (Q): -0.308 -0.468 0.653 3.072 -2.111 -0.427 RESID 63 (A): 2.952 -0.308 -0.057 0.186 -1.052 -0.465 RESID 64 (L): -1.560 0.156 1.021 0.540 0.490 -1.083 RESID 65 (L): -2.127 -0.599 0.871 1.283 1.030 -1.199 RESID 66 (V): 3.425 -0.400 0.523 2.275 -0.002 -0.241 RESID 67 (D): -0.647 0.368 0.983 -1.360 1.562 -0.578 RESID 68 (G): 1.465 ----- -0.007 0.426 ----- 0.348 RESID 69 (D): -1.116 0.564 -0.366 -2.665 1.704 0.102 RESID 70 (G): 3.042 ----- 0.066 -0.814 ----- -0.229 RESID 71 (P): ----- -0.403 -0.190 0.672 -0.125 ----- RESID 72 (E): -2.914 0.363 -0.646 -2.853 0.509 -0.369 RESID 73 (E): 4.940 -2.375 0.665 0.398 1.690 0.051 RESID 74 (K): 2.542 0.038 -1.067 -0.112 -0.646 -0.083 DATA CS_STAT_INFO N RMS: 2.847 ppm Count: 42 Average Difference: -0.118 +/- 2.879 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 48 Average Difference: 0.041 +/- 0.453 ppm DATA CS_STAT_INFO C RMS: 0.803 ppm Count: 45 Average Difference: -0.300 +/- 0.754 ppm DATA CS_STAT_INFO CA RMS: 1.255 ppm Count: 45 Average Difference: -0.378 +/- 1.211 ppm DATA CS_STAT_INFO CB RMS: 1.480 ppm Count: 41 Average Difference: -0.436 +/- 1.432 ppm DATA CS_STAT_INFO HN RMS: 0.722 ppm Count: 42 Average Difference: 0.141 +/- 0.717 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 29 (A): N 125.100 125.100 122.582 2.518 RESID 29 (A): HA 4.817 4.817 4.860 -0.043 RESID 29 (A): C 176.438 176.438 175.231 1.207 RESID 29 (A): CA 51.870 51.870 51.065 0.805 RESID 29 (A): CB 20.920 20.920 22.370 -1.450 RESID 29 (A): H 8.267 8.267 7.802 0.465 RESID 30 (V): N 118.800 118.800 116.040 2.760 RESID 30 (V): HA 4.350 4.350 4.254 0.096 RESID 30 (V): C 173.844 173.844 174.640 -0.796 RESID 30 (V): CA 60.842 60.842 61.375 -0.533 RESID 30 (V): CB 33.926 33.926 32.965 0.961 RESID 30 (V): H 8.363 8.363 7.831 0.532 RESID 31 (E): N 122.726 122.726 122.225 0.501 RESID 31 (E): HA 5.020 5.020 4.860 0.160 RESID 31 (E): C 173.712 173.712 174.573 -0.861 RESID 31 (E): CA 54.916 54.916 54.175 0.741 RESID 31 (E): CB 33.679 33.679 32.856 0.823 RESID 31 (E): H 8.278 8.278 8.333 -0.055 RESID 32 (Y): N 120.248 120.248 124.929 -4.681 RESID 32 (Y): HA 4.731 4.731 4.983 -0.252 RESID 32 (Y): C 174.389 174.389 173.772 0.617 RESID 32 (Y): CA 57.056 57.056 56.186 0.870 RESID 32 (Y): CB 43.063 43.063 42.559 0.504 RESID 32 (Y): H 8.243 8.243 8.874 -0.631 RESID 33 (A): N 119.054 119.054 124.489 -5.435 RESID 33 (A): HA 5.734 5.734 5.423 0.311 RESID 33 (A): C 177.886 177.886 176.159 1.727 RESID 33 (A): CA 50.635 50.635 49.656 0.979 RESID 33 (A): CB 22.649 22.649 21.617 1.032 RESID 33 (A): H 8.613 8.613 9.110 -0.497 RESID 34 (C): N 124.578 124.578 122.516 2.062 RESID 34 (C): HA 5.558 5.558 5.289 0.269 RESID 34 (C): C 177.472 177.472 177.235 0.237 RESID 34 (C): CA 56.727 56.727 55.977 0.750 RESID 34 (C): CB 32.362 32.362 29.908 2.454 RESID 34 (C): H 9.090 9.090 9.281 -0.191 RESID 35 (E): N 121.981 121.981 119.895 2.086 RESID 35 (E): HA 4.202 4.202 4.134 0.068 RESID 35 (E): C 177.190 177.190 176.892 0.298 RESID 35 (E): CA 59.031 59.031 58.649 0.382 RESID 35 (E): CB 29.893 29.893 29.235 0.658 RESID 35 (E): H 8.865 8.865 8.826 0.039 RESID 36 (K): N 121.258 121.258 117.597 3.661 RESID 36 (K): HA 4.273 4.273 4.385 -0.112 RESID 36 (K): C 176.551 176.551 176.884 -0.333 RESID 36 (K): CA 55.986 55.986 56.169 -0.183 RESID 36 (K): CB 32.115 32.115 32.219 -0.104 RESID 36 (K): H 9.341 9.341 7.881 1.460 RESID 37 (G): N 107.582 107.582 107.766 -0.184 RESID 37 (G): C 174.746 174.746 174.167 0.579 RESID 37 (G): CA 45.367 45.367 44.835 0.532 RESID 37 (G): H 7.902 7.902 7.837 0.065 RESID 38 (H): N 122.025 122.025 120.874 1.151 RESID 38 (H): HA 4.905 4.905 4.848 0.057 RESID 38 (H): C 174.351 174.351 174.192 0.159 RESID 38 (H): CA 56.644 56.644 55.413 1.231 RESID 38 (H): CB 30.880 30.880 31.603 -0.723 RESID 38 (H): H 7.812 7.812 8.042 -0.230 RESID 39 (R): N 122.401 122.401 122.830 -0.429 RESID 39 (R): HA 5.717 5.717 5.604 0.113 RESID 39 (R): C 175.573 175.573 175.464 0.109 RESID 39 (R): CA 54.863 54.863 55.048 -0.185 RESID 39 (R): CB 33.597 33.597 33.056 0.541 RESID 39 (R): H 8.473 8.473 8.838 -0.365 RESID 40 (F): N 119.867 119.867 118.379 1.488 RESID 40 (F): HA 5.104 5.104 5.029 0.075 RESID 40 (F): C 171.945 171.945 173.374 -1.429 RESID 40 (F): CA 55.903 55.903 55.987 -0.084 RESID 40 (F): CB 40.346 40.346 42.505 -2.159 RESID 40 (F): H 8.531 8.531 8.952 -0.421 RESID 41 (E): N 118.749 118.749 120.997 -2.248 RESID 41 (E): HA 5.361 5.361 5.492 -0.131 RESID 41 (E): C 176.532 176.532 175.288 1.244 RESID 41 (E): CA 54.175 54.175 54.603 -0.428 RESID 41 (E): CB 33.103 33.103 32.086 1.017 RESID 41 (E): H 8.478 8.478 8.756 -0.278 RESID 42 (M): N 121.000 121.000 120.069 0.931 RESID 42 (M): HA 5.148 5.148 5.005 0.143 RESID 42 (M): C 173.862 173.862 173.587 0.275 RESID 42 (M): CA 51.047 51.047 52.430 -1.383 RESID 42 (M): CB 34.914 34.914 35.901 -0.987 RESID 42 (M): H 8.926 8.926 8.354 0.572 RESID 43 (P): HA 4.978 4.978 4.619 0.359 RESID 43 (P): C 176.006 176.006 175.358 0.648 RESID 43 (P): CA 61.739 61.739 62.852 -1.113 RESID 43 (P): CB 31.292 31.292 31.703 -0.411 RESID 44 (F): N 119.990 119.990 123.850 -3.860 RESID 44 (F): HA 4.786 4.786 4.747 0.039 RESID 44 (F): C 175.216 175.216 174.842 0.374 RESID 44 (F): CA 56.480 56.480 56.537 -0.057 RESID 44 (F): CB 42.404 42.404 42.785 -0.381 RESID 44 (F): H 8.135 8.135 8.332 -0.197 RESID 45 (S): N 116.512 116.512 115.997 0.515 RESID 45 (S): HA 4.596 4.596 4.627 -0.031 RESID 45 (S): C 175.742 175.742 175.791 -0.049 RESID 45 (S): CA 58.044 58.044 56.940 1.104 RESID 45 (S): CB 63.970 63.970 64.302 -0.332 RESID 45 (S): H 8.483 8.483 8.550 -0.067 RESID 46 (V): N 120.000 120.000 127.235 -7.235 RESID 46 (V): HA 4.054 4.054 4.043 0.011 RESID 46 (V): C 176.400 176.400 175.501 0.899 RESID 46 (V): CA 63.888 63.888 63.389 0.499 RESID 46 (V): CB 31.950 31.950 31.563 0.387 RESID 46 (V): H 8.220 8.220 9.000 -0.780 RESID 47 (E): N 120.013 120.013 118.811 1.202 RESID 47 (E): HA 4.247 4.247 4.456 -0.209 RESID 47 (E): C 176.006 176.006 175.140 0.866 RESID 47 (E): CA 56.974 56.974 55.121 1.853 RESID 47 (E): CB 29.481 29.481 30.613 -1.132 RESID 47 (E): H 8.401 8.401 7.659 0.742 RESID 48 (A): N 122.458 122.458 122.895 -0.437 RESID 48 (A): HA 4.353 4.353 4.602 -0.249 RESID 48 (A): C 176.870 176.870 176.616 0.254 RESID 48 (A): CA 52.199 52.199 51.025 1.174 RESID 48 (A): CB 20.591 20.591 20.539 0.052 RESID 48 (A): H 7.542 7.542 7.292 0.250 RESID 49 (E): N 119.217 119.217 122.104 -2.887 RESID 49 (E): HA 4.268 4.268 4.153 0.115 RESID 49 (E): C 175.761 175.761 175.456 0.305 RESID 49 (E): CA 55.903 55.903 55.458 0.445 RESID 49 (E): CB 30.140 30.140 28.121 2.019 RESID 49 (E): H 8.061 8.061 8.641 -0.580 RESID 50 (I): N 126.270 126.270 124.610 1.660 RESID 50 (I): HA 3.908 3.908 3.749 0.159 RESID 50 (I): C 174.483 174.483 175.170 -0.687 RESID 50 (I): CA 58.126 58.126 57.652 0.474 RESID 50 (I): CB 38.371 38.371 36.331 2.040 RESID 50 (I): H 8.152 8.152 7.623 0.529 RESID 52 (P): HA 4.554 4.554 4.271 0.283 RESID 52 (P): C 175.742 175.742 175.772 -0.030 RESID 52 (P): CA 64.490 64.490 64.785 -0.296 RESID 52 (P): CB 32.330 32.330 31.845 0.485 RESID 53 (E): N 114.593 114.593 113.916 0.677 RESID 53 (E): HA 5.682 5.682 5.016 0.666 RESID 53 (E): C 173.844 173.844 174.252 -0.408 RESID 53 (E): CA 53.906 53.906 54.768 -0.862 RESID 53 (E): CB 34.008 34.008 32.018 1.990 RESID 53 (E): H 7.387 7.387 7.618 -0.231 RESID 54 (W): N 122.688 122.688 122.817 -0.129 RESID 54 (W): HA 4.301 4.301 5.026 -0.725 RESID 54 (W): C 174.013 174.013 174.012 0.001 RESID 54 (W): CA 56.397 56.397 56.272 0.125 RESID 54 (W): CB 32.444 32.444 33.240 -0.796 RESID 54 (W): H 9.030 9.030 9.409 -0.379 RESID 55 (E): N 125.661 125.661 123.635 2.026 RESID 55 (E): HA 4.063 4.063 4.327 -0.264 RESID 55 (E): C 175.893 175.893 175.657 0.236 RESID 55 (E): CA 57.056 57.056 57.471 -0.415 RESID 55 (E): CB 30.386 30.386 30.433 -0.047 RESID 55 (E): H 7.143 7.143 7.923 -0.780 RESID 56 (C): N 126.844 126.844 127.390 -0.546 RESID 56 (C): HA 4.300 4.300 4.649 -0.349 RESID 56 (C): C 177.998 177.998 175.031 2.967 RESID 56 (C): CA 60.925 60.925 58.692 2.233 RESID 56 (C): CB 30.304 30.304 27.043 3.261 RESID 56 (C): H 9.476 9.476 9.099 0.377 RESID 57 (K): N 130.306 130.306 127.423 2.883 RESID 57 (K): HA 3.874 3.874 4.161 -0.287 RESID 57 (K): C 175.686 175.686 176.518 -0.832 RESID 57 (K): CA 57.961 57.961 57.537 0.424 RESID 57 (K): CB 33.020 33.020 31.977 1.042 RESID 57 (K): H 5.816 5.816 8.437 -2.621 RESID 58 (V): N 121.332 121.332 118.413 2.919 RESID 58 (V): HA 3.707 3.707 3.709 -0.002 RESID 58 (V): C 177.397 177.397 176.927 0.470 RESID 58 (V): CA 64.958 64.958 65.091 -0.133 RESID 58 (V): CB 32.436 32.436 32.194 0.242 RESID 58 (V): H 8.883 8.883 7.362 1.521 RESID 59 (C): N 117.752 117.752 116.626 1.126 RESID 59 (C): HA 5.061 5.061 4.815 0.246 RESID 59 (C): C 176.795 176.795 174.607 2.188 RESID 59 (C): CA 58.867 58.867 58.824 0.043 RESID 59 (C): CB 34.255 34.255 29.904 4.351 RESID 59 (C): H 8.310 8.310 8.113 0.197 RESID 60 (G): N 113.490 113.490 110.797 2.693 RESID 60 (G): C 173.110 173.110 172.626 0.484 RESID 60 (G): CA 46.355 46.355 45.174 1.181 RESID 60 (G): H 8.078 8.078 7.775 0.303 RESID 61 (A): N 124.940 124.940 123.355 1.585 RESID 61 (A): HA 4.518 4.518 4.651 -0.133 RESID 61 (A): C 175.724 175.724 174.915 0.809 RESID 61 (A): CA 52.117 52.117 51.786 0.331 RESID 61 (A): CB 21.167 21.167 20.856 0.311 RESID 61 (A): H 8.516 8.516 7.558 0.958 RESID 62 (Q): N 118.486 118.486 119.673 -1.187 RESID 62 (Q): HA 4.183 4.183 4.673 -0.490 RESID 62 (Q): C 174.915 174.915 174.401 0.514 RESID 62 (Q): CA 57.632 57.632 54.934 2.698 RESID 62 (Q): CB 29.728 29.728 30.951 -1.223 RESID 62 (Q): H 8.492 8.492 8.702 -0.210 RESID 63 (A): N 129.224 129.224 128.986 0.238 RESID 63 (A): HA 4.926 4.926 5.104 -0.178 RESID 63 (A): C 175.197 175.197 175.531 -0.334 RESID 63 (A): CA 50.306 50.306 50.234 0.072 RESID 63 (A): CB 21.744 21.744 21.873 -0.129 RESID 63 (A): H 8.863 8.863 9.419 -0.556 RESID 64 (L): N 121.213 121.213 125.089 -3.876 RESID 64 (L): HA 5.210 5.210 4.723 0.487 RESID 64 (L): C 177.322 177.322 176.613 0.709 RESID 64 (L): CA 53.928 53.928 53.862 0.066 RESID 64 (L): CB 44.874 44.874 43.178 1.696 RESID 64 (L): H 8.137 8.137 9.071 -0.934 RESID 65 (L): N 123.951 123.951 125.886 -1.935 RESID 65 (L): HA 3.655 3.655 4.022 -0.367 RESID 65 (L): C 177.058 177.058 175.789 1.269 RESID 65 (L): CA 55.739 55.739 54.490 1.249 RESID 65 (L): CB 43.145 43.145 41.505 1.640 RESID 65 (L): H 7.619 7.619 8.582 -0.963 RESID 66 (V): N 127.050 127.050 128.293 -1.243 RESID 66 (V): HA 3.928 3.928 4.010 -0.082 RESID 66 (V): C 175.536 175.536 174.412 1.124 RESID 66 (V): CA 62.735 62.735 61.311 1.424 RESID 66 (V): CB 32.280 32.280 32.498 -0.218 RESID 66 (V): H 8.392 8.392 8.607 -0.215 RESID 67 (D): N 125.550 125.550 126.561 -1.011 RESID 67 (D): HA 4.626 4.626 4.257 0.369 RESID 67 (D): C 176.269 176.269 174.746 1.523 RESID 67 (D): CA 53.928 53.928 54.976 -1.048 RESID 67 (D): CB 41.663 41.663 41.271 0.392 RESID 67 (D): H 8.278 8.278 8.632 -0.354 RESID 68 (G): N 109.554 109.554 110.065 -0.511 RESID 68 (G): C 173.806 173.806 173.432 0.374 RESID 68 (G): CA 45.532 45.532 45.039 0.493 RESID 68 (G): H 8.303 8.303 8.172 0.131 RESID 69 (D): N 120.592 120.592 118.836 1.756 RESID 69 (D): HA 4.702 4.702 4.573 0.129 RESID 69 (D): C 176.476 176.476 175.993 0.483 RESID 69 (D): CA 54.175 54.175 53.554 0.621 RESID 69 (D): CB 41.499 41.499 41.187 0.312 RESID 69 (D): H 8.276 8.276 8.416 -0.140 RESID 70 (G): N 108.866 108.866 107.926 0.940 RESID 70 (G): C 172.001 172.001 172.166 -0.165 RESID 70 (G): CA 44.791 44.791 45.359 -0.568 RESID 70 (G): H 8.175 8.175 7.814 0.361 RESID 71 (P): HA 4.423 4.423 4.848 -0.425 RESID 71 (P): C 177.171 177.171 176.348 0.823 RESID 71 (P): CA 63.312 63.312 62.402 0.910 RESID 71 (P): CB 32.197 32.197 31.978 0.219 RESID 72 (E): N 120.852 120.852 124.524 -3.672 RESID 72 (E): HA 4.256 4.256 4.130 0.126 RESID 72 (E): C 176.494 176.494 176.923 -0.429 RESID 72 (E): CA 56.727 56.727 56.972 -0.245 RESID 72 (E): CB 30.386 30.386 29.911 0.475 RESID 72 (E): H 8.466 8.466 8.536 -0.070 RESID 73 (E): N 122.189 122.189 121.271 0.918 RESID 73 (E): HA 1.984 1.984 3.924 -1.940 RESID 73 (E): C 176.043 176.043 175.465 0.578 RESID 73 (E): CA 56.644 56.644 57.670 -1.026 RESID 73 (E): CB 30.386 30.386 28.513 1.873 RESID 73 (E): H 8.292 8.292 8.920 -0.628 RESID 74 (K): N 123.989 123.989 120.398 3.591 RESID 74 (K): HA 4.369 4.369 4.113 0.256 RESID 74 (K): C 175.423 175.423 176.834 -1.411 RESID 74 (K): CA 56.397 56.397 57.421 -1.024 RESID 74 (K): CB 32.938 32.938 33.124 -0.186 RESID 74 (K): H 8.309 8.309 8.029 0.280 N HA C CA CB H RESID 30 (V): 2.760 0.096 -0.796 -0.533 0.961 0.532 RESID 31 (E): 0.501 0.160 -0.861 0.741 0.823 -0.055 RESID 32 (Y): -4.681 -0.252 0.617 0.870 0.504 -0.631 RESID 33 (A): -5.435 0.311 1.727 0.979 1.032 -0.497 RESID 34 (C): 2.062 0.269 0.237 0.750 2.454 -0.191 RESID 35 (E): 2.086 0.068 0.298 0.382 0.658 0.039 RESID 36 (K): 3.661 -0.112 -0.333 -0.183 -0.104 1.460 RESID 37 (G): -0.184 ----- 0.579 0.532 ----- 0.065 RESID 38 (H): 1.151 0.057 0.159 1.231 -0.723 -0.230 RESID 39 (R): -0.429 0.113 0.109 -0.185 0.541 -0.365 RESID 40 (F): 1.488 0.075 -1.429 -0.084 -2.159 -0.421 RESID 41 (E): -2.248 -0.131 1.244 -0.428 1.017 -0.278 RESID 42 (M): 0.931 0.143 0.275 -1.383 -0.987 0.572 RESID 43 (P): ----- 0.359 0.648 -1.113 -0.411 ----- RESID 44 (F): -3.860 0.039 0.374 -0.057 -0.381 -0.197 RESID 45 (S): 0.515 -0.031 -0.049 1.104 -0.332 -0.067 RESID 46 (V): -7.235 0.011 0.899 0.499 0.387 -0.780 RESID 47 (E): 1.202 -0.209 0.866 1.853 -1.132 0.742 RESID 48 (A): -0.437 -0.249 0.254 1.174 0.052 0.250 RESID 49 (E): -2.887 0.115 0.305 0.445 2.019 -0.580 RESID 50 (I): 1.660 0.159 -0.687 0.474 2.040 0.529 RESID 52 (P): ----- 0.283 -0.030 -0.296 0.485 ----- RESID 53 (E): 0.677 0.666 -0.408 -0.862 1.990 -0.231 RESID 54 (W): -0.129 -0.725 0.001 0.125 -0.796 -0.379 RESID 55 (E): 2.026 -0.264 0.236 -0.415 -0.047 -0.780 RESID 56 (C): -0.546 -0.349 2.967 2.233 3.261 0.377 RESID 57 (K): 2.883 -0.287 -0.832 0.424 1.042 -2.621 RESID 58 (V): 2.919 -0.002 0.470 -0.133 0.242 1.521 RESID 59 (C): 1.126 0.246 2.188 0.043 4.351 0.197 RESID 60 (G): 2.693 ----- 0.484 1.181 ----- 0.303 RESID 61 (A): 1.585 -0.133 0.809 0.331 0.311 0.958 RESID 62 (Q): -1.187 -0.490 0.514 2.698 -1.223 -0.210 RESID 63 (A): 0.238 -0.178 -0.334 0.072 -0.129 -0.556 RESID 64 (L): -3.876 0.487 0.709 0.066 1.696 -0.934 RESID 65 (L): -1.935 -0.367 1.269 1.249 1.640 -0.963 RESID 66 (V): -1.243 -0.082 1.124 1.424 -0.218 -0.215 RESID 67 (D): -1.011 0.369 1.523 -1.048 0.392 -0.354 RESID 68 (G): -0.511 ----- 0.374 0.493 ----- 0.131 RESID 69 (D): 1.756 0.129 0.483 0.621 0.312 -0.140 RESID 70 (G): 0.940 ----- -0.165 -0.568 ----- 0.361 RESID 71 (P): ----- -0.425 0.823 0.910 0.219 ----- RESID 72 (E): -3.672 0.126 -0.429 -0.245 0.475 -0.070 RESID 73 (E): 0.918 -1.940 0.578 -1.026 1.873 -0.628 RESID 74 (K): 3.591 0.256 -1.411 -1.024 -0.186 0.280 DATA CS_STAT_INFO N RMS: 2.510 ppm Count: 42 Average Difference: -0.009 +/- 2.540 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 48 Average Difference: -0.002 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 0.925 ppm Count: 45 Average Difference: -0.369 +/- 0.858 ppm DATA CS_STAT_INFO CA RMS: 0.936 ppm Count: 45 Average Difference: -0.314 +/- 0.892 ppm DATA CS_STAT_INFO CB RMS: 1.361 ppm Count: 41 Average Difference: -0.500 +/- 1.281 ppm DATA CS_STAT_INFO HN RMS: 0.692 ppm Count: 42 Average Difference: 0.086 +/- 0.695 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 29 (A): N 125.100 125.100 123.931 1.169 RESID 29 (A): HA 4.817 4.817 5.251 -0.434 RESID 29 (A): C 176.438 176.438 175.020 1.418 RESID 29 (A): CA 51.870 51.870 50.963 0.907 RESID 29 (A): CB 20.920 20.920 22.469 -1.549 RESID 29 (A): H 8.267 8.267 8.033 0.234 RESID 30 (V): N 118.800 118.800 118.149 0.651 RESID 30 (V): HA 4.350 4.350 4.301 0.049 RESID 30 (V): C 173.844 173.844 174.794 -0.950 RESID 30 (V): CA 60.842 60.842 60.497 0.345 RESID 30 (V): CB 33.926 33.926 33.635 0.291 RESID 30 (V): H 8.363 8.363 8.900 -0.537 RESID 31 (E): N 122.726 122.726 122.548 0.178 RESID 31 (E): HA 5.020 5.020 4.897 0.123 RESID 31 (E): C 173.712 173.712 175.339 -1.627 RESID 31 (E): CA 54.916 54.916 55.042 -0.126 RESID 31 (E): CB 33.679 33.679 31.629 2.050 RESID 31 (E): H 8.278 8.278 8.415 -0.137 RESID 32 (Y): N 120.248 120.248 124.419 -4.171 RESID 32 (Y): HA 4.731 4.731 4.898 -0.167 RESID 32 (Y): C 174.389 174.389 173.917 0.472 RESID 32 (Y): CA 57.056 57.056 56.339 0.717 RESID 32 (Y): CB 43.063 43.063 41.672 1.391 RESID 32 (Y): H 8.243 8.243 8.869 -0.626 RESID 33 (A): N 119.054 119.054 123.594 -4.540 RESID 33 (A): HA 5.734 5.734 5.375 0.359 RESID 33 (A): C 177.886 177.886 176.539 1.347 RESID 33 (A): CA 50.635 50.635 49.949 0.686 RESID 33 (A): CB 22.649 22.649 21.880 0.769 RESID 33 (A): H 8.613 8.613 9.174 -0.560 RESID 34 (C): N 124.578 124.578 122.775 1.803 RESID 34 (C): HA 5.558 5.558 4.999 0.559 RESID 34 (C): C 177.472 177.472 177.037 0.435 RESID 34 (C): CA 56.727 56.727 56.653 0.074 RESID 34 (C): CB 32.362 32.362 30.141 2.221 RESID 34 (C): H 9.090 9.090 8.697 0.393 RESID 35 (E): N 121.981 121.981 119.036 2.945 RESID 35 (E): HA 4.202 4.202 4.166 0.036 RESID 35 (E): C 177.190 177.190 177.437 -0.247 RESID 35 (E): CA 59.031 59.031 58.648 0.383 RESID 35 (E): CB 29.893 29.893 28.725 1.168 RESID 35 (E): H 8.865 8.865 9.003 -0.138 RESID 36 (K): N 121.258 121.258 118.225 3.033 RESID 36 (K): HA 4.273 4.273 4.353 -0.080 RESID 36 (K): C 176.551 176.551 176.912 -0.361 RESID 36 (K): CA 55.986 55.986 56.042 -0.056 RESID 36 (K): CB 32.115 32.115 33.011 -0.896 RESID 36 (K): H 9.341 9.341 7.752 1.589 RESID 37 (G): N 107.582 107.582 106.387 1.195 RESID 37 (G): C 174.746 174.746 174.312 0.434 RESID 37 (G): CA 45.367 45.367 44.815 0.552 RESID 37 (G): H 7.902 7.902 7.651 0.251 RESID 38 (H): N 122.025 122.025 121.729 0.296 RESID 38 (H): HA 4.905 4.905 4.451 0.454 RESID 38 (H): C 174.351 174.351 174.981 -0.630 RESID 38 (H): CA 56.644 56.644 56.740 -0.097 RESID 38 (H): CB 30.880 30.880 29.224 1.655 RESID 38 (H): H 7.812 7.812 7.850 -0.038 RESID 39 (R): N 122.401 122.401 125.768 -3.367 RESID 39 (R): HA 5.717 5.717 5.621 0.096 RESID 39 (R): C 175.573 175.573 175.912 -0.339 RESID 39 (R): CA 54.863 54.863 55.326 -0.463 RESID 39 (R): CB 33.597 33.597 32.309 1.288 RESID 39 (R): H 8.473 8.473 8.323 0.150 RESID 40 (F): N 119.867 119.867 120.032 -0.165 RESID 40 (F): HA 5.104 5.104 5.042 0.062 RESID 40 (F): C 171.945 171.945 173.542 -1.597 RESID 40 (F): CA 55.903 55.903 55.953 -0.050 RESID 40 (F): CB 40.346 40.346 41.778 -1.432 RESID 40 (F): H 8.531 8.531 8.821 -0.290 RESID 41 (E): N 118.749 118.749 122.776 -4.027 RESID 41 (E): HA 5.361 5.361 5.547 -0.186 RESID 41 (E): C 176.532 176.532 176.025 0.507 RESID 41 (E): CA 54.175 54.175 55.030 -0.855 RESID 41 (E): CB 33.103 33.103 31.866 1.237 RESID 41 (E): H 8.478 8.478 8.738 -0.260 RESID 42 (M): N 121.000 121.000 121.256 -0.256 RESID 42 (M): HA 5.148 5.148 4.998 0.150 RESID 42 (M): C 173.862 173.862 173.565 0.297 RESID 42 (M): CA 51.047 51.047 52.494 -1.447 RESID 42 (M): CB 34.914 34.914 36.420 -1.506 RESID 42 (M): H 8.926 8.926 8.736 0.190 RESID 43 (P): HA 4.978 4.978 4.923 0.055 RESID 43 (P): C 176.006 176.006 175.479 0.527 RESID 43 (P): CA 61.739 61.739 62.669 -0.930 RESID 43 (P): CB 31.292 31.292 31.805 -0.513 RESID 44 (F): N 119.990 119.990 123.940 -3.950 RESID 44 (F): HA 4.786 4.786 4.765 0.021 RESID 44 (F): C 175.216 175.216 175.048 0.168 RESID 44 (F): CA 56.480 56.480 56.436 0.044 RESID 44 (F): CB 42.404 42.404 42.958 -0.554 RESID 44 (F): H 8.135 8.135 9.381 -1.246 RESID 45 (S): N 116.512 116.512 116.547 -0.035 RESID 45 (S): HA 4.596 4.596 4.531 0.065 RESID 45 (S): C 175.742 175.742 175.652 0.090 RESID 45 (S): CA 58.044 58.044 57.372 0.672 RESID 45 (S): CB 63.970 63.970 63.947 0.023 RESID 45 (S): H 8.483 8.483 8.610 -0.127 RESID 46 (V): N 120.000 120.000 127.845 -7.845 RESID 46 (V): HA 4.054 4.054 3.993 0.061 RESID 46 (V): C 176.400 176.400 175.471 0.929 RESID 46 (V): CA 63.888 63.888 63.592 0.297 RESID 46 (V): CB 31.950 31.950 32.163 -0.213 RESID 46 (V): H 8.220 8.220 9.035 -0.815 RESID 47 (E): N 120.013 120.013 118.667 1.346 RESID 47 (E): HA 4.247 4.247 4.488 -0.241 RESID 47 (E): C 176.006 176.006 175.119 0.887 RESID 47 (E): CA 56.974 56.974 55.051 1.923 RESID 47 (E): CB 29.481 29.481 29.724 -0.243 RESID 47 (E): H 8.401 8.401 7.620 0.781 RESID 48 (A): N 122.458 122.458 122.872 -0.414 RESID 48 (A): HA 4.353 4.353 4.685 -0.332 RESID 48 (A): C 176.870 176.870 176.193 0.677 RESID 48 (A): CA 52.199 52.199 50.832 1.367 RESID 48 (A): CB 20.591 20.591 21.241 -0.650 RESID 48 (A): H 7.542 7.542 7.392 0.150 RESID 49 (E): N 119.217 119.217 120.793 -1.576 RESID 49 (E): HA 4.268 4.268 4.343 -0.075 RESID 49 (E): C 175.761 175.761 175.593 0.168 RESID 49 (E): CA 55.903 55.903 55.301 0.602 RESID 49 (E): CB 30.140 30.140 28.939 1.201 RESID 49 (E): H 8.061 8.061 8.606 -0.545 RESID 50 (I): N 126.270 126.270 125.294 0.976 RESID 50 (I): HA 3.908 3.908 3.690 0.218 RESID 50 (I): C 174.483 174.483 174.767 -0.284 RESID 50 (I): CA 58.126 58.126 57.101 1.025 RESID 50 (I): CB 38.371 38.371 36.366 2.005 RESID 50 (I): H 8.152 8.152 7.533 0.619 RESID 52 (P): HA 4.554 4.554 4.330 0.224 RESID 52 (P): C 175.742 175.742 175.909 -0.167 RESID 52 (P): CA 64.490 64.490 64.172 0.317 RESID 52 (P): CB 32.330 32.330 32.197 0.133 RESID 53 (E): N 114.593 114.593 113.002 1.591 RESID 53 (E): HA 5.682 5.682 4.956 0.726 RESID 53 (E): C 173.844 173.844 174.625 -0.781 RESID 53 (E): CA 53.906 53.906 54.828 -0.922 RESID 53 (E): CB 34.008 34.008 32.802 1.206 RESID 53 (E): H 7.387 7.387 7.689 -0.302 RESID 54 (W): N 122.688 122.688 122.522 0.166 RESID 54 (W): HA 4.301 4.301 4.867 -0.566 RESID 54 (W): C 174.013 174.013 174.176 -0.163 RESID 54 (W): CA 56.397 56.397 56.465 -0.068 RESID 54 (W): CB 32.444 32.444 33.305 -0.861 RESID 54 (W): H 9.030 9.030 9.404 -0.374 RESID 55 (E): N 125.661 125.661 123.139 2.522 RESID 55 (E): HA 4.063 4.063 4.232 -0.169 RESID 55 (E): C 175.893 175.893 175.445 0.448 RESID 55 (E): CA 57.056 57.056 57.214 -0.158 RESID 55 (E): CB 30.386 30.386 30.677 -0.291 RESID 55 (E): H 7.143 7.143 8.063 -0.920 RESID 56 (C): N 126.844 126.844 126.487 0.357 RESID 56 (C): HA 4.300 4.300 4.503 -0.203 RESID 56 (C): C 177.998 177.998 175.463 2.535 RESID 56 (C): CA 60.925 60.925 58.823 2.102 RESID 56 (C): CB 30.304 30.304 26.196 4.108 RESID 56 (C): H 9.476 9.476 8.983 0.493 RESID 57 (K): N 130.306 130.306 128.271 2.035 RESID 57 (K): HA 3.874 3.874 4.195 -0.321 RESID 57 (K): C 175.686 175.686 175.973 -0.287 RESID 57 (K): CA 57.961 57.961 57.202 0.759 RESID 57 (K): CB 33.020 33.020 31.701 1.319 RESID 57 (K): H 5.816 5.816 8.426 -2.610 RESID 58 (V): N 121.332 121.332 117.803 3.529 RESID 58 (V): HA 3.707 3.707 3.860 -0.153 RESID 58 (V): C 177.397 177.397 176.611 0.786 RESID 58 (V): CA 64.958 64.958 64.600 0.358 RESID 58 (V): CB 32.436 32.436 32.502 -0.066 RESID 58 (V): H 8.883 8.883 7.294 1.589 RESID 59 (C): N 117.752 117.752 117.410 0.342 RESID 59 (C): HA 5.061 5.061 4.654 0.407 RESID 59 (C): C 176.795 176.795 174.805 1.990 RESID 59 (C): CA 58.867 58.867 58.682 0.185 RESID 59 (C): CB 34.255 34.255 29.361 4.894 RESID 59 (C): H 8.310 8.310 8.127 0.183 RESID 60 (G): N 113.490 113.490 110.370 3.120 RESID 60 (G): C 173.110 173.110 172.840 0.270 RESID 60 (G): CA 46.355 46.355 45.041 1.314 RESID 60 (G): H 8.078 8.078 7.741 0.337 RESID 61 (A): N 124.940 124.940 122.291 2.649 RESID 61 (A): HA 4.518 4.518 4.568 -0.050 RESID 61 (A): C 175.724 175.724 174.759 0.965 RESID 61 (A): CA 52.117 52.117 52.120 -0.003 RESID 61 (A): CB 21.167 21.167 20.469 0.698 RESID 61 (A): H 8.516 8.516 7.505 1.011 RESID 62 (Q): N 118.486 118.486 118.897 -0.411 RESID 62 (Q): HA 4.183 4.183 4.575 -0.392 RESID 62 (Q): C 174.915 174.915 174.139 0.776 RESID 62 (Q): CA 57.632 57.632 54.872 2.760 RESID 62 (Q): CB 29.728 29.728 31.385 -1.657 RESID 62 (Q): H 8.492 8.492 8.697 -0.205 RESID 63 (A): N 129.224 129.224 125.986 3.238 RESID 63 (A): HA 4.926 4.926 4.916 0.010 RESID 63 (A): C 175.197 175.197 175.184 0.013 RESID 63 (A): CA 50.306 50.306 50.372 -0.066 RESID 63 (A): CB 21.744 21.744 22.485 -0.741 RESID 63 (A): H 8.863 8.863 9.271 -0.408 RESID 64 (L): N 121.213 121.213 122.423 -1.210 RESID 64 (L): HA 5.210 5.210 4.978 0.232 RESID 64 (L): C 177.322 177.322 176.287 1.035 RESID 64 (L): CA 53.928 53.928 53.288 0.640 RESID 64 (L): CB 44.874 44.874 44.552 0.322 RESID 64 (L): H 8.137 8.137 9.012 -0.875 RESID 65 (L): N 123.951 123.951 126.409 -2.458 RESID 65 (L): HA 3.655 3.655 4.087 -0.432 RESID 65 (L): C 177.058 177.058 175.906 1.152 RESID 65 (L): CA 55.739 55.739 53.913 1.826 RESID 65 (L): CB 43.145 43.145 41.125 2.020 RESID 65 (L): H 7.619 7.619 8.646 -1.027 RESID 66 (V): N 127.050 127.050 123.535 3.515 RESID 66 (V): HA 3.928 3.928 4.210 -0.282 RESID 66 (V): C 175.536 175.536 175.660 -0.124 RESID 66 (V): CA 62.735 62.735 60.957 1.778 RESID 66 (V): CB 32.280 32.280 32.469 -0.189 RESID 66 (V): H 8.392 8.392 8.358 0.034 RESID 67 (D): N 125.550 125.550 124.071 1.479 RESID 67 (D): HA 4.626 4.626 4.266 0.360 RESID 67 (D): C 176.269 176.269 175.138 1.131 RESID 67 (D): CA 53.928 53.928 55.404 -1.476 RESID 67 (D): CB 41.663 41.663 39.536 2.127 RESID 67 (D): H 8.278 8.278 8.837 -0.559 RESID 68 (G): N 109.554 109.554 105.389 4.165 RESID 68 (G): C 173.806 173.806 173.422 0.384 RESID 68 (G): CA 45.532 45.532 44.266 1.266 RESID 68 (G): H 8.303 8.303 8.094 0.209 RESID 69 (D): N 120.592 120.592 123.083 -2.491 RESID 69 (D): HA 4.702 4.702 4.420 0.282 RESID 69 (D): C 176.476 176.476 176.532 -0.056 RESID 69 (D): CA 54.175 54.175 53.908 0.267 RESID 69 (D): CB 41.499 41.499 39.399 2.100 RESID 69 (D): H 8.276 8.276 8.307 -0.031 RESID 70 (G): N 108.866 108.866 110.747 -1.881 RESID 70 (G): C 172.001 172.001 172.281 -0.280 RESID 70 (G): CA 44.791 44.791 44.790 0.001 RESID 70 (G): H 8.175 8.175 8.044 0.131 RESID 71 (P): HA 4.423 4.423 4.666 -0.243 RESID 71 (P): C 177.171 177.171 176.245 0.926 RESID 71 (P): CA 63.312 63.312 62.751 0.561 RESID 71 (P): CB 32.197 32.197 31.992 0.205 RESID 72 (E): N 120.852 120.852 123.801 -2.949 RESID 72 (E): HA 4.256 4.256 4.016 0.240 RESID 72 (E): C 176.494 176.494 176.849 -0.355 RESID 72 (E): CA 56.727 56.727 57.188 -0.461 RESID 72 (E): CB 30.386 30.386 29.807 0.579 RESID 72 (E): H 8.466 8.466 8.364 0.102 RESID 73 (E): N 122.189 122.189 121.953 0.236 RESID 73 (E): HA 1.984 1.984 3.983 -1.999 RESID 73 (E): C 176.043 176.043 175.018 1.025 RESID 73 (E): CA 56.644 56.644 57.719 -1.075 RESID 73 (E): CB 30.386 30.386 28.119 2.267 RESID 73 (E): H 8.292 8.292 8.710 -0.418 RESID 74 (K): N 123.989 123.989 119.689 4.300 RESID 74 (K): HA 4.369 4.369 4.410 -0.041 RESID 74 (K): C 175.423 175.423 176.484 -1.061 RESID 74 (K): CA 56.397 56.397 56.209 0.188 RESID 74 (K): CB 32.938 32.938 33.796 -0.858 RESID 74 (K): H 8.309 8.309 8.205 0.104 N HA C CA CB H RESID 30 (V): 0.651 0.049 -0.950 0.345 0.291 -0.537 RESID 31 (E): 0.178 0.123 -1.627 -0.126 2.050 -0.137 RESID 32 (Y): -4.171 -0.167 0.472 0.717 1.391 -0.626 RESID 33 (A): -4.540 0.359 1.347 0.686 0.769 -0.560 RESID 34 (C): 1.803 0.559 0.435 0.074 2.221 0.393 RESID 35 (E): 2.945 0.036 -0.247 0.383 1.168 -0.138 RESID 36 (K): 3.033 -0.080 -0.361 -0.056 -0.896 1.589 RESID 37 (G): 1.195 ----- 0.434 0.552 ----- 0.251 RESID 38 (H): 0.296 0.454 -0.630 -0.097 1.655 -0.038 RESID 39 (R): -3.367 0.096 -0.339 -0.463 1.288 0.150 RESID 40 (F): -0.165 0.062 -1.597 -0.050 -1.432 -0.290 RESID 41 (E): -4.027 -0.186 0.507 -0.855 1.237 -0.260 RESID 42 (M): -0.256 0.150 0.297 -1.447 -1.506 0.190 RESID 43 (P): ----- 0.055 0.527 -0.930 -0.513 ----- RESID 44 (F): -3.950 0.021 0.168 0.044 -0.554 -1.246 RESID 45 (S): -0.035 0.065 0.090 0.672 0.023 -0.127 RESID 46 (V): -7.845 0.061 0.929 0.297 -0.213 -0.815 RESID 47 (E): 1.346 -0.241 0.887 1.923 -0.243 0.781 RESID 48 (A): -0.414 -0.332 0.677 1.367 -0.650 0.150 RESID 49 (E): -1.576 -0.075 0.168 0.602 1.201 -0.545 RESID 50 (I): 0.976 0.218 -0.284 1.025 2.005 0.619 RESID 52 (P): ----- 0.224 -0.167 0.317 0.133 ----- RESID 53 (E): 1.591 0.726 -0.781 -0.922 1.206 -0.302 RESID 54 (W): 0.166 -0.566 -0.163 -0.068 -0.861 -0.374 RESID 55 (E): 2.522 -0.169 0.448 -0.158 -0.291 -0.920 RESID 56 (C): 0.357 -0.203 2.535 2.102 4.108 0.493 RESID 57 (K): 2.035 -0.321 -0.287 0.759 1.319 -2.610 RESID 58 (V): 3.529 -0.153 0.786 0.358 -0.066 1.589 RESID 59 (C): 0.342 0.407 1.990 0.185 4.894 0.183 RESID 60 (G): 3.120 ----- 0.270 1.314 ----- 0.337 RESID 61 (A): 2.649 -0.050 0.965 -0.003 0.698 1.011 RESID 62 (Q): -0.411 -0.392 0.776 2.760 -1.657 -0.205 RESID 63 (A): 3.238 0.010 0.013 -0.066 -0.741 -0.408 RESID 64 (L): -1.210 0.232 1.035 0.640 0.322 -0.875 RESID 65 (L): -2.458 -0.432 1.152 1.826 2.020 -1.027 RESID 66 (V): 3.515 -0.282 -0.124 1.778 -0.189 0.034 RESID 67 (D): 1.479 0.360 1.131 -1.476 2.127 -0.559 RESID 68 (G): 4.165 ----- 0.384 1.266 ----- 0.209 RESID 69 (D): -2.491 0.282 -0.056 0.267 2.100 -0.031 RESID 70 (G): -1.881 ----- -0.280 0.001 ----- 0.131 RESID 71 (P): ----- -0.243 0.926 0.561 0.205 ----- RESID 72 (E): -2.949 0.240 -0.355 -0.461 0.579 0.102 RESID 73 (E): 0.236 -1.999 1.025 -1.075 2.267 -0.418 RESID 74 (K): 4.300 -0.041 -1.061 0.188 -0.858 0.104 DATA CS_STAT_INFO N RMS: 2.683 ppm Count: 42 Average Difference: -0.121 +/- 2.712 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 48 Average Difference: -0.006 +/- 0.423 ppm DATA CS_STAT_INFO C RMS: 0.879 ppm Count: 45 Average Difference: -0.277 +/- 0.843 ppm DATA CS_STAT_INFO CA RMS: 0.964 ppm Count: 45 Average Difference: -0.348 +/- 0.909 ppm DATA CS_STAT_INFO CB RMS: 1.571 ppm Count: 41 Average Difference: -0.611 +/- 1.465 ppm DATA CS_STAT_INFO HN RMS: 0.724 ppm Count: 42 Average Difference: 0.107 +/- 0.725 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 29 (A): N 125.100 125.100 124.325 0.775 RESID 29 (A): HA 4.817 4.817 4.955 -0.138 RESID 29 (A): C 176.438 176.438 174.924 1.514 RESID 29 (A): CA 51.870 51.870 50.923 0.947 RESID 29 (A): CB 20.920 20.920 22.597 -1.677 RESID 29 (A): H 8.267 8.267 8.127 0.140 RESID 30 (V): N 118.800 118.800 117.798 1.002 RESID 30 (V): HA 4.350 4.350 4.410 -0.060 RESID 30 (V): C 173.844 173.844 174.346 -0.502 RESID 30 (V): CA 60.842 60.842 60.028 0.814 RESID 30 (V): CB 33.926 33.926 33.952 -0.026 RESID 30 (V): H 8.363 8.363 7.881 0.482 RESID 31 (E): N 122.726 122.726 125.702 -2.976 RESID 31 (E): HA 5.020 5.020 4.966 0.054 RESID 31 (E): C 173.712 173.712 174.780 -1.068 RESID 31 (E): CA 54.916 54.916 54.195 0.721 RESID 31 (E): CB 33.679 33.679 32.441 1.238 RESID 31 (E): H 8.278 8.278 8.378 -0.100 RESID 32 (Y): N 120.248 120.248 125.291 -5.043 RESID 32 (Y): HA 4.731 4.731 4.893 -0.162 RESID 32 (Y): C 174.389 174.389 173.937 0.452 RESID 32 (Y): CA 57.056 57.056 56.175 0.881 RESID 32 (Y): CB 43.063 43.063 41.692 1.371 RESID 32 (Y): H 8.243 8.243 8.873 -0.630 RESID 33 (A): N 119.054 119.054 124.877 -5.823 RESID 33 (A): HA 5.734 5.734 5.316 0.418 RESID 33 (A): C 177.886 177.886 176.002 1.884 RESID 33 (A): CA 50.635 50.635 49.778 0.857 RESID 33 (A): CB 22.649 22.649 21.121 1.528 RESID 33 (A): H 8.613 8.613 9.193 -0.580 RESID 34 (C): N 124.578 124.578 125.190 -0.612 RESID 34 (C): HA 5.558 5.558 4.825 0.733 RESID 34 (C): C 177.472 177.472 176.724 0.748 RESID 34 (C): CA 56.727 56.727 57.361 -0.633 RESID 34 (C): CB 32.362 32.362 29.876 2.486 RESID 34 (C): H 9.090 9.090 9.259 -0.169 RESID 35 (E): N 121.981 121.981 124.773 -2.792 RESID 35 (E): HA 4.202 4.202 4.137 0.065 RESID 35 (E): C 177.190 177.190 177.103 0.087 RESID 35 (E): CA 59.031 59.031 58.506 0.525 RESID 35 (E): CB 29.893 29.893 29.041 0.852 RESID 35 (E): H 8.865 8.865 9.123 -0.258 RESID 36 (K): N 121.258 121.258 119.794 1.464 RESID 36 (K): HA 4.273 4.273 4.285 -0.012 RESID 36 (K): C 176.551 176.551 177.216 -0.665 RESID 36 (K): CA 55.986 55.986 56.367 -0.381 RESID 36 (K): CB 32.115 32.115 33.036 -0.921 RESID 36 (K): H 9.341 9.341 7.762 1.579 RESID 37 (G): N 107.582 107.582 106.227 1.355 RESID 37 (G): C 174.746 174.746 173.688 1.058 RESID 37 (G): CA 45.367 45.367 44.969 0.398 RESID 37 (G): H 7.902 7.902 7.917 -0.015 RESID 38 (H): N 122.025 122.025 120.724 1.301 RESID 38 (H): HA 4.905 4.905 4.683 0.222 RESID 38 (H): C 174.351 174.351 174.350 0.001 RESID 38 (H): CA 56.644 56.644 56.894 -0.250 RESID 38 (H): CB 30.880 30.880 30.080 0.800 RESID 38 (H): H 7.812 7.812 8.478 -0.666 RESID 39 (R): N 122.401 122.401 123.922 -1.521 RESID 39 (R): HA 5.717 5.717 5.597 0.120 RESID 39 (R): C 175.573 175.573 175.620 -0.047 RESID 39 (R): CA 54.863 54.863 54.968 -0.105 RESID 39 (R): CB 33.597 33.597 33.364 0.233 RESID 39 (R): H 8.473 8.473 8.723 -0.250 RESID 40 (F): N 119.867 119.867 117.829 2.038 RESID 40 (F): HA 5.104 5.104 4.998 0.106 RESID 40 (F): C 171.945 171.945 173.254 -1.309 RESID 40 (F): CA 55.903 55.903 56.276 -0.373 RESID 40 (F): CB 40.346 40.346 42.029 -1.683 RESID 40 (F): H 8.531 8.531 8.588 -0.057 RESID 41 (E): N 118.749 118.749 120.782 -2.033 RESID 41 (E): HA 5.361 5.361 5.670 -0.309 RESID 41 (E): C 176.532 176.532 175.399 1.133 RESID 41 (E): CA 54.175 54.175 54.470 -0.295 RESID 41 (E): CB 33.103 33.103 32.451 0.652 RESID 41 (E): H 8.478 8.478 8.739 -0.261 RESID 42 (M): N 121.000 121.000 119.644 1.356 RESID 42 (M): HA 5.148 5.148 5.039 0.109 RESID 42 (M): C 173.862 173.862 173.626 0.236 RESID 42 (M): CA 51.047 51.047 52.590 -1.543 RESID 42 (M): CB 34.914 34.914 36.457 -1.543 RESID 42 (M): H 8.926 8.926 8.664 0.262 RESID 43 (P): HA 4.978 4.978 4.614 0.364 RESID 43 (P): C 176.006 176.006 175.338 0.668 RESID 43 (P): CA 61.739 61.739 63.049 -1.310 RESID 43 (P): CB 31.292 31.292 31.430 -0.138 RESID 44 (F): N 119.990 119.990 123.781 -3.791 RESID 44 (F): HA 4.786 4.786 4.683 0.103 RESID 44 (F): C 175.216 175.216 174.757 0.459 RESID 44 (F): CA 56.480 56.480 56.585 -0.105 RESID 44 (F): CB 42.404 42.404 42.577 -0.173 RESID 44 (F): H 8.135 8.135 7.889 0.246 RESID 45 (S): N 116.512 116.512 115.919 0.593 RESID 45 (S): HA 4.596 4.596 4.621 -0.025 RESID 45 (S): C 175.742 175.742 175.647 0.095 RESID 45 (S): CA 58.044 58.044 56.820 1.224 RESID 45 (S): CB 63.970 63.970 64.325 -0.355 RESID 45 (S): H 8.483 8.483 8.509 -0.026 RESID 46 (V): N 120.000 120.000 127.929 -7.929 RESID 46 (V): HA 4.054 4.054 3.993 0.061 RESID 46 (V): C 176.400 176.400 175.789 0.611 RESID 46 (V): CA 63.888 63.888 63.793 0.095 RESID 46 (V): CB 31.950 31.950 32.119 -0.169 RESID 46 (V): H 8.220 8.220 8.904 -0.684 RESID 47 (E): N 120.013 120.013 118.675 1.338 RESID 47 (E): HA 4.247 4.247 4.418 -0.171 RESID 47 (E): C 176.006 176.006 175.362 0.644 RESID 47 (E): CA 56.974 56.974 55.296 1.678 RESID 47 (E): CB 29.481 29.481 29.654 -0.173 RESID 47 (E): H 8.401 8.401 7.654 0.747 RESID 48 (A): N 122.458 122.458 122.736 -0.278 RESID 48 (A): HA 4.353 4.353 4.545 -0.192 RESID 48 (A): C 176.870 176.870 176.910 -0.040 RESID 48 (A): CA 52.199 52.199 51.021 1.178 RESID 48 (A): CB 20.591 20.591 20.567 0.024 RESID 48 (A): H 7.542 7.542 7.313 0.229 RESID 49 (E): N 119.217 119.217 120.831 -1.614 RESID 49 (E): HA 4.268 4.268 4.363 -0.095 RESID 49 (E): C 175.761 175.761 175.043 0.718 RESID 49 (E): CA 55.903 55.903 55.403 0.500 RESID 49 (E): CB 30.140 30.140 28.542 1.598 RESID 49 (E): H 8.061 8.061 8.572 -0.511 RESID 50 (I): N 126.270 126.270 125.139 1.131 RESID 50 (I): HA 3.908 3.908 3.771 0.137 RESID 50 (I): C 174.483 174.483 174.542 -0.059 RESID 50 (I): CA 58.126 58.126 57.353 0.773 RESID 50 (I): CB 38.371 38.371 36.141 2.230 RESID 50 (I): H 8.152 8.152 7.472 0.680 RESID 52 (P): HA 4.554 4.554 4.279 0.275 RESID 52 (P): C 175.742 175.742 175.709 0.033 RESID 52 (P): CA 64.490 64.490 64.745 -0.255 RESID 52 (P): CB 32.330 32.330 31.990 0.340 RESID 53 (E): N 114.593 114.593 114.274 0.319 RESID 53 (E): HA 5.682 5.682 4.945 0.737 RESID 53 (E): C 173.844 173.844 174.255 -0.411 RESID 53 (E): CA 53.906 53.906 54.627 -0.721 RESID 53 (E): CB 34.008 34.008 32.116 1.892 RESID 53 (E): H 7.387 7.387 7.593 -0.206 RESID 54 (W): N 122.688 122.688 122.329 0.359 RESID 54 (W): HA 4.301 4.301 4.823 -0.522 RESID 54 (W): C 174.013 174.013 174.077 -0.064 RESID 54 (W): CA 56.397 56.397 56.325 0.072 RESID 54 (W): CB 32.444 32.444 32.864 -0.419 RESID 54 (W): H 9.030 9.030 9.356 -0.326 RESID 55 (E): N 125.661 125.661 123.826 1.835 RESID 55 (E): HA 4.063 4.063 4.279 -0.216 RESID 55 (E): C 175.893 175.893 175.586 0.307 RESID 55 (E): CA 57.056 57.056 57.496 -0.440 RESID 55 (E): CB 30.386 30.386 30.442 -0.056 RESID 55 (E): H 7.143 7.143 7.907 -0.764 RESID 56 (C): N 126.844 126.844 127.067 -0.223 RESID 56 (C): HA 4.300 4.300 4.609 -0.309 RESID 56 (C): C 177.998 177.998 175.330 2.668 RESID 56 (C): CA 60.925 60.925 58.572 2.353 RESID 56 (C): CB 30.304 30.304 26.686 3.618 RESID 56 (C): H 9.476 9.476 9.080 0.396 RESID 57 (K): N 130.306 130.306 127.516 2.790 RESID 57 (K): HA 3.874 3.874 4.173 -0.299 RESID 57 (K): C 175.686 175.686 176.317 -0.631 RESID 57 (K): CA 57.961 57.961 57.334 0.627 RESID 57 (K): CB 33.020 33.020 31.897 1.123 RESID 57 (K): H 5.816 5.816 8.414 -2.598 RESID 58 (V): N 121.332 121.332 117.747 3.585 RESID 58 (V): HA 3.707 3.707 3.791 -0.084 RESID 58 (V): C 177.397 177.397 176.646 0.751 RESID 58 (V): CA 64.958 64.958 64.566 0.392 RESID 58 (V): CB 32.436 32.436 32.809 -0.373 RESID 58 (V): H 8.883 8.883 7.249 1.634 RESID 59 (C): N 117.752 117.752 116.482 1.270 RESID 59 (C): HA 5.061 5.061 4.387 0.674 RESID 59 (C): C 176.795 176.795 175.134 1.661 RESID 59 (C): CA 58.867 58.867 58.849 0.018 RESID 59 (C): CB 34.255 34.255 28.675 5.580 RESID 59 (C): H 8.310 8.310 7.857 0.453 RESID 60 (G): N 113.490 113.490 110.208 3.282 RESID 60 (G): C 173.110 173.110 173.114 -0.004 RESID 60 (G): CA 46.355 46.355 44.795 1.560 RESID 60 (G): H 8.078 8.078 7.744 0.334 RESID 61 (A): N 124.940 124.940 121.869 3.071 RESID 61 (A): HA 4.518 4.518 4.648 -0.130 RESID 61 (A): C 175.724 175.724 174.989 0.735 RESID 61 (A): CA 52.117 52.117 51.926 0.191 RESID 61 (A): CB 21.167 21.167 21.222 -0.055 RESID 61 (A): H 8.516 8.516 7.539 0.977 RESID 62 (Q): N 118.486 118.486 119.732 -1.246 RESID 62 (Q): HA 4.183 4.183 4.621 -0.438 RESID 62 (Q): C 174.915 174.915 174.982 -0.067 RESID 62 (Q): CA 57.632 57.632 54.883 2.749 RESID 62 (Q): CB 29.728 29.728 30.395 -0.667 RESID 62 (Q): H 8.492 8.492 8.691 -0.199 RESID 63 (A): N 129.224 129.224 129.799 -0.575 RESID 63 (A): HA 4.926 4.926 4.793 0.133 RESID 63 (A): C 175.197 175.197 175.506 -0.309 RESID 63 (A): CA 50.306 50.306 50.607 -0.301 RESID 63 (A): CB 21.744 21.744 21.441 0.303 RESID 63 (A): H 8.863 8.863 9.385 -0.522 RESID 64 (L): N 121.213 121.213 124.160 -2.947 RESID 64 (L): HA 5.210 5.210 4.873 0.337 RESID 64 (L): C 177.322 177.322 176.772 0.550 RESID 64 (L): CA 53.928 53.928 53.516 0.412 RESID 64 (L): CB 44.874 44.874 43.382 1.492 RESID 64 (L): H 8.137 8.137 8.987 -0.850 RESID 65 (L): N 123.951 123.951 126.713 -2.762 RESID 65 (L): HA 3.655 3.655 4.173 -0.518 RESID 65 (L): C 177.058 177.058 176.186 0.872 RESID 65 (L): CA 55.739 55.739 54.526 1.214 RESID 65 (L): CB 43.145 43.145 41.278 1.867 RESID 65 (L): H 7.619 7.619 8.745 -1.126 RESID 66 (V): N 127.050 127.050 123.274 3.776 RESID 66 (V): HA 3.928 3.928 4.262 -0.334 RESID 66 (V): C 175.536 175.536 175.368 0.168 RESID 66 (V): CA 62.735 62.735 61.169 1.566 RESID 66 (V): CB 32.280 32.280 32.524 -0.244 RESID 66 (V): H 8.392 8.392 8.366 0.026 RESID 67 (D): N 125.550 125.550 125.296 0.254 RESID 67 (D): HA 4.626 4.626 4.305 0.321 RESID 67 (D): C 176.269 176.269 175.696 0.573 RESID 67 (D): CA 53.928 53.928 55.306 -1.378 RESID 67 (D): CB 41.663 41.663 40.722 0.941 RESID 67 (D): H 8.278 8.278 8.856 -0.578 RESID 68 (G): N 109.554 109.554 109.228 0.326 RESID 68 (G): C 173.806 173.806 173.136 0.670 RESID 68 (G): CA 45.532 45.532 45.307 0.225 RESID 68 (G): H 8.303 8.303 8.263 0.040 RESID 69 (D): N 120.592 120.592 120.886 -0.294 RESID 69 (D): HA 4.702 4.702 4.362 0.340 RESID 69 (D): C 176.476 176.476 175.956 0.520 RESID 69 (D): CA 54.175 54.175 55.029 -0.854 RESID 69 (D): CB 41.499 41.499 39.713 1.786 RESID 69 (D): H 8.276 8.276 8.250 0.026 RESID 70 (G): N 108.866 108.866 105.749 3.117 RESID 70 (G): C 172.001 172.001 171.848 0.153 RESID 70 (G): CA 44.791 44.791 44.921 -0.130 RESID 70 (G): H 8.175 8.175 7.785 0.390 RESID 71 (P): HA 4.423 4.423 4.935 -0.512 RESID 71 (P): C 177.171 177.171 176.259 0.912 RESID 71 (P): CA 63.312 63.312 62.451 0.861 RESID 71 (P): CB 32.197 32.197 31.822 0.375 RESID 72 (E): N 120.852 120.852 123.203 -2.351 RESID 72 (E): HA 4.256 4.256 4.073 0.183 RESID 72 (E): C 176.494 176.494 177.550 -1.056 RESID 72 (E): CA 56.727 56.727 56.709 0.018 RESID 72 (E): CB 30.386 30.386 30.032 0.354 RESID 72 (E): H 8.466 8.466 8.350 0.116 RESID 73 (E): N 122.189 122.189 120.791 1.398 RESID 73 (E): HA 1.984 1.984 3.873 -1.889 RESID 73 (E): C 176.043 176.043 175.528 0.515 RESID 73 (E): CA 56.644 56.644 59.434 -2.790 RESID 73 (E): CB 30.386 30.386 28.297 2.089 RESID 73 (E): H 8.292 8.292 8.754 -0.462 RESID 74 (K): N 123.989 123.989 119.436 4.553 RESID 74 (K): HA 4.369 4.369 4.067 0.302 RESID 74 (K): C 175.423 175.423 177.075 -1.652 RESID 74 (K): CA 56.397 56.397 57.532 -1.135 RESID 74 (K): CB 32.938 32.938 32.979 -0.041 RESID 74 (K): H 8.309 8.309 7.924 0.385 N HA C CA CB H RESID 30 (V): 1.002 -0.060 -0.502 0.814 -0.026 0.482 RESID 31 (E): -2.976 0.054 -1.068 0.721 1.238 -0.100 RESID 32 (Y): -5.043 -0.162 0.452 0.881 1.371 -0.630 RESID 33 (A): -5.823 0.418 1.884 0.857 1.528 -0.580 RESID 34 (C): -0.612 0.733 0.748 -0.633 2.486 -0.169 RESID 35 (E): -2.792 0.065 0.087 0.525 0.852 -0.258 RESID 36 (K): 1.464 -0.012 -0.665 -0.381 -0.921 1.579 RESID 37 (G): 1.355 ----- 1.058 0.398 ----- -0.015 RESID 38 (H): 1.301 0.222 0.001 -0.250 0.800 -0.666 RESID 39 (R): -1.521 0.120 -0.047 -0.105 0.233 -0.250 RESID 40 (F): 2.038 0.106 -1.309 -0.373 -1.683 -0.057 RESID 41 (E): -2.033 -0.309 1.133 -0.295 0.652 -0.261 RESID 42 (M): 1.356 0.109 0.236 -1.543 -1.543 0.262 RESID 43 (P): ----- 0.364 0.668 -1.310 -0.138 ----- RESID 44 (F): -3.791 0.103 0.459 -0.105 -0.173 0.246 RESID 45 (S): 0.593 -0.025 0.095 1.224 -0.355 -0.026 RESID 46 (V): -7.929 0.061 0.611 0.095 -0.169 -0.684 RESID 47 (E): 1.338 -0.171 0.644 1.678 -0.173 0.747 RESID 48 (A): -0.278 -0.192 -0.040 1.178 0.024 0.229 RESID 49 (E): -1.614 -0.095 0.718 0.500 1.598 -0.511 RESID 50 (I): 1.131 0.137 -0.059 0.773 2.230 0.680 RESID 52 (P): ----- 0.275 0.033 -0.255 0.340 ----- RESID 53 (E): 0.319 0.737 -0.411 -0.721 1.892 -0.206 RESID 54 (W): 0.359 -0.522 -0.064 0.072 -0.419 -0.326 RESID 55 (E): 1.835 -0.216 0.307 -0.440 -0.056 -0.764 RESID 56 (C): -0.223 -0.309 2.668 2.353 3.618 0.396 RESID 57 (K): 2.790 -0.299 -0.631 0.627 1.123 -2.598 RESID 58 (V): 3.585 -0.084 0.751 0.392 -0.373 1.634 RESID 59 (C): 1.270 0.674 1.661 0.018 5.580 0.453 RESID 60 (G): 3.282 ----- -0.004 1.560 ----- 0.334 RESID 61 (A): 3.071 -0.130 0.735 0.191 -0.055 0.977 RESID 62 (Q): -1.246 -0.438 -0.067 2.749 -0.667 -0.199 RESID 63 (A): -0.575 0.133 -0.309 -0.301 0.303 -0.522 RESID 64 (L): -2.947 0.337 0.550 0.412 1.492 -0.850 RESID 65 (L): -2.762 -0.518 0.872 1.214 1.867 -1.126 RESID 66 (V): 3.776 -0.334 0.168 1.566 -0.244 0.026 RESID 67 (D): 0.254 0.321 0.573 -1.378 0.941 -0.578 RESID 68 (G): 0.326 ----- 0.670 0.225 ----- 0.040 RESID 69 (D): -0.294 0.340 0.520 -0.854 1.786 0.026 RESID 70 (G): 3.117 ----- 0.153 -0.130 ----- 0.390 RESID 71 (P): ----- -0.512 0.912 0.861 0.375 ----- RESID 72 (E): -2.351 0.183 -1.056 0.018 0.354 0.116 RESID 73 (E): 1.398 -1.889 0.515 -2.790 2.089 -0.462 RESID 74 (K): 4.553 0.302 -1.652 -1.135 -0.041 0.385 DATA CS_STAT_INFO N RMS: 2.655 ppm Count: 42 Average Difference: 0.060 +/- 2.687 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 48 Average Difference: -0.031 +/- 0.433 ppm DATA CS_STAT_INFO C RMS: 0.862 ppm Count: 45 Average Difference: -0.300 +/- 0.817 ppm DATA CS_STAT_INFO CA RMS: 1.045 ppm Count: 45 Average Difference: -0.219 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 1.522 ppm Count: 41 Average Difference: -0.636 +/- 1.400 ppm DATA CS_STAT_INFO HN RMS: 0.704 ppm Count: 42 Average Difference: 0.064 +/- 0.710 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 29 (A): N 125.100 125.100 123.833 1.267 RESID 29 (A): HA 4.817 4.817 4.865 -0.048 RESID 29 (A): C 176.438 176.438 174.852 1.586 RESID 29 (A): CA 51.870 51.870 51.204 0.666 RESID 29 (A): CB 20.920 20.920 22.287 -1.367 RESID 29 (A): H 8.267 8.267 7.811 0.456 RESID 30 (V): N 118.800 118.800 116.898 1.902 RESID 30 (V): HA 4.350 4.350 4.570 -0.220 RESID 30 (V): C 173.844 173.844 174.714 -0.870 RESID 30 (V): CA 60.842 60.842 60.244 0.598 RESID 30 (V): CB 33.926 33.926 33.366 0.560 RESID 30 (V): H 8.363 8.363 8.635 -0.272 RESID 31 (E): N 122.726 122.726 123.175 -0.449 RESID 31 (E): HA 5.020 5.020 5.084 -0.064 RESID 31 (E): C 173.712 173.712 175.200 -1.488 RESID 31 (E): CA 54.916 54.916 54.648 0.268 RESID 31 (E): CB 33.679 33.679 32.327 1.352 RESID 31 (E): H 8.278 8.278 8.551 -0.273 RESID 32 (Y): N 120.248 120.248 123.845 -3.597 RESID 32 (Y): HA 4.731 4.731 4.851 -0.120 RESID 32 (Y): C 174.389 174.389 173.865 0.524 RESID 32 (Y): CA 57.056 57.056 56.216 0.840 RESID 32 (Y): CB 43.063 43.063 41.501 1.562 RESID 32 (Y): H 8.243 8.243 8.997 -0.754 RESID 33 (A): N 119.054 119.054 124.476 -5.422 RESID 33 (A): HA 5.734 5.734 5.358 0.376 RESID 33 (A): C 177.886 177.886 176.474 1.412 RESID 33 (A): CA 50.635 50.635 49.656 0.980 RESID 33 (A): CB 22.649 22.649 21.229 1.420 RESID 33 (A): H 8.613 8.613 9.097 -0.484 RESID 34 (C): N 124.578 124.578 122.989 1.589 RESID 34 (C): HA 5.558 5.558 5.159 0.399 RESID 34 (C): C 177.472 177.472 177.216 0.256 RESID 34 (C): CA 56.727 56.727 56.256 0.471 RESID 34 (C): CB 32.362 32.362 29.763 2.599 RESID 34 (C): H 9.090 9.090 9.098 -0.008 RESID 35 (E): N 121.981 121.981 118.929 3.052 RESID 35 (E): HA 4.202 4.202 4.166 0.036 RESID 35 (E): C 177.190 177.190 176.780 0.410 RESID 35 (E): CA 59.031 59.031 58.576 0.455 RESID 35 (E): CB 29.893 29.893 29.305 0.588 RESID 35 (E): H 8.865 8.865 8.742 0.123 RESID 36 (K): N 121.258 121.258 117.722 3.536 RESID 36 (K): HA 4.273 4.273 4.453 -0.180 RESID 36 (K): C 176.551 176.551 176.738 -0.187 RESID 36 (K): CA 55.986 55.986 55.621 0.365 RESID 36 (K): CB 32.115 32.115 31.702 0.413 RESID 36 (K): H 9.341 9.341 7.806 1.535 RESID 37 (G): N 107.582 107.582 108.375 -0.793 RESID 37 (G): C 174.746 174.746 174.259 0.487 RESID 37 (G): CA 45.367 45.367 45.140 0.227 RESID 37 (G): H 7.902 7.902 7.794 0.108 RESID 38 (H): N 122.025 122.025 119.996 2.029 RESID 38 (H): HA 4.905 4.905 4.938 -0.033 RESID 38 (H): C 174.351 174.351 173.999 0.352 RESID 38 (H): CA 56.644 56.644 55.340 1.304 RESID 38 (H): CB 30.880 30.880 32.339 -1.459 RESID 38 (H): H 7.812 7.812 8.037 -0.225 RESID 39 (R): N 122.401 122.401 120.455 1.946 RESID 39 (R): HA 5.717 5.717 5.446 0.271 RESID 39 (R): C 175.573 175.573 175.417 0.156 RESID 39 (R): CA 54.863 54.863 54.965 -0.102 RESID 39 (R): CB 33.597 33.597 33.767 -0.170 RESID 39 (R): H 8.473 8.473 8.741 -0.268 RESID 40 (F): N 119.867 119.867 119.220 0.647 RESID 40 (F): HA 5.104 5.104 5.088 0.016 RESID 40 (F): C 171.945 171.945 173.518 -1.573 RESID 40 (F): CA 55.903 55.903 56.111 -0.208 RESID 40 (F): CB 40.346 40.346 42.092 -1.746 RESID 40 (F): H 8.531 8.531 8.999 -0.468 RESID 41 (E): N 118.749 118.749 122.722 -3.973 RESID 41 (E): HA 5.361 5.361 5.447 -0.086 RESID 41 (E): C 176.532 176.532 175.900 0.632 RESID 41 (E): CA 54.175 54.175 55.064 -0.889 RESID 41 (E): CB 33.103 33.103 32.105 0.998 RESID 41 (E): H 8.478 8.478 8.748 -0.270 RESID 42 (M): N 121.000 121.000 121.298 -0.298 RESID 42 (M): HA 5.148 5.148 5.023 0.125 RESID 42 (M): C 173.862 173.862 173.551 0.311 RESID 42 (M): CA 51.047 51.047 52.608 -1.561 RESID 42 (M): CB 34.914 34.914 36.646 -1.732 RESID 42 (M): H 8.926 8.926 8.977 -0.051 RESID 43 (P): HA 4.978 4.978 4.794 0.184 RESID 43 (P): C 176.006 176.006 175.476 0.530 RESID 43 (P): CA 61.739 61.739 62.776 -1.037 RESID 43 (P): CB 31.292 31.292 31.966 -0.674 RESID 44 (F): N 119.990 119.990 124.029 -4.039 RESID 44 (F): HA 4.786 4.786 4.702 0.084 RESID 44 (F): C 175.216 175.216 175.126 0.090 RESID 44 (F): CA 56.480 56.480 56.355 0.125 RESID 44 (F): CB 42.404 42.404 42.875 -0.471 RESID 44 (F): H 8.135 8.135 8.823 -0.688 RESID 45 (S): N 116.512 116.512 116.531 -0.019 RESID 45 (S): HA 4.596 4.596 4.562 0.034 RESID 45 (S): C 175.742 175.742 175.072 0.670 RESID 45 (S): CA 58.044 58.044 57.611 0.433 RESID 45 (S): CB 63.970 63.970 63.608 0.362 RESID 45 (S): H 8.483 8.483 8.666 -0.183 RESID 46 (V): N 120.000 120.000 126.542 -6.542 RESID 46 (V): HA 4.054 4.054 3.903 0.151 RESID 46 (V): C 176.400 176.400 176.416 -0.016 RESID 46 (V): CA 63.888 63.888 64.022 -0.134 RESID 46 (V): CB 31.950 31.950 32.422 -0.472 RESID 46 (V): H 8.220 8.220 8.961 -0.741 RESID 47 (E): N 120.013 120.013 118.005 2.008 RESID 47 (E): HA 4.247 4.247 4.385 -0.138 RESID 47 (E): C 176.006 176.006 175.476 0.530 RESID 47 (E): CA 56.974 56.974 55.457 1.517 RESID 47 (E): CB 29.481 29.481 29.327 0.154 RESID 47 (E): H 8.401 8.401 8.494 -0.093 RESID 48 (A): N 122.458 122.458 123.010 -0.552 RESID 48 (A): HA 4.353 4.353 4.590 -0.237 RESID 48 (A): C 176.870 176.870 176.608 0.262 RESID 48 (A): CA 52.199 52.199 51.021 1.178 RESID 48 (A): CB 20.591 20.591 20.839 -0.248 RESID 48 (A): H 7.542 7.542 7.387 0.155 RESID 49 (E): N 119.217 119.217 120.934 -1.717 RESID 49 (E): HA 4.268 4.268 4.355 -0.087 RESID 49 (E): C 175.761 175.761 175.202 0.559 RESID 49 (E): CA 55.903 55.903 55.598 0.305 RESID 49 (E): CB 30.140 30.140 28.157 1.983 RESID 49 (E): H 8.061 8.061 8.611 -0.550 RESID 50 (I): N 126.270 126.270 126.433 -0.163 RESID 50 (I): HA 3.908 3.908 3.805 0.103 RESID 50 (I): C 174.483 174.483 174.360 0.123 RESID 50 (I): CA 58.126 58.126 57.260 0.867 RESID 50 (I): CB 38.371 38.371 36.321 2.050 RESID 50 (I): H 8.152 8.152 7.692 0.460 RESID 52 (P): HA 4.554 4.554 4.315 0.239 RESID 52 (P): C 175.742 175.742 175.729 0.013 RESID 52 (P): CA 64.490 64.490 64.307 0.183 RESID 52 (P): CB 32.330 32.330 31.965 0.365 RESID 53 (E): N 114.593 114.593 112.592 2.001 RESID 53 (E): HA 5.682 5.682 4.912 0.770 RESID 53 (E): C 173.844 173.844 174.611 -0.767 RESID 53 (E): CA 53.906 53.906 55.083 -1.177 RESID 53 (E): CB 34.008 34.008 32.561 1.447 RESID 53 (E): H 7.387 7.387 7.682 -0.295 RESID 54 (W): N 122.688 122.688 123.103 -0.415 RESID 54 (W): HA 4.301 4.301 4.892 -0.591 RESID 54 (W): C 174.013 174.013 174.342 -0.329 RESID 54 (W): CA 56.397 56.397 56.231 0.166 RESID 54 (W): CB 32.444 32.444 33.239 -0.795 RESID 54 (W): H 9.030 9.030 9.333 -0.303 RESID 55 (E): N 125.661 125.661 122.889 2.772 RESID 55 (E): HA 4.063 4.063 4.187 -0.124 RESID 55 (E): C 175.893 175.893 175.410 0.483 RESID 55 (E): CA 57.056 57.056 57.374 -0.318 RESID 55 (E): CB 30.386 30.386 30.594 -0.208 RESID 55 (E): H 7.143 7.143 8.000 -0.857 RESID 56 (C): N 126.844 126.844 126.462 0.382 RESID 56 (C): HA 4.300 4.300 4.596 -0.296 RESID 56 (C): C 177.998 177.998 175.533 2.465 RESID 56 (C): CA 60.925 60.925 58.202 2.723 RESID 56 (C): CB 30.304 30.304 26.723 3.581 RESID 56 (C): H 9.476 9.476 9.010 0.466 RESID 57 (K): N 130.306 130.306 128.128 2.178 RESID 57 (K): HA 3.874 3.874 4.182 -0.308 RESID 57 (K): C 175.686 175.686 176.426 -0.740 RESID 57 (K): CA 57.961 57.961 57.452 0.509 RESID 57 (K): CB 33.020 33.020 31.850 1.170 RESID 57 (K): H 5.816 5.816 8.416 -2.600 RESID 58 (V): N 121.332 121.332 118.820 2.512 RESID 58 (V): HA 3.707 3.707 3.752 -0.045 RESID 58 (V): C 177.397 177.397 176.870 0.527 RESID 58 (V): CA 64.958 64.958 64.624 0.334 RESID 58 (V): CB 32.436 32.436 32.201 0.235 RESID 58 (V): H 8.883 8.883 7.346 1.537 RESID 59 (C): N 117.752 117.752 116.767 0.985 RESID 59 (C): HA 5.061 5.061 4.656 0.405 RESID 59 (C): C 176.795 176.795 174.955 1.840 RESID 59 (C): CA 58.867 58.867 59.026 -0.159 RESID 59 (C): CB 34.255 34.255 29.978 4.277 RESID 59 (C): H 8.310 8.310 8.159 0.151 RESID 60 (G): N 113.490 113.490 110.482 3.008 RESID 60 (G): C 173.110 173.110 172.826 0.284 RESID 60 (G): CA 46.355 46.355 44.995 1.360 RESID 60 (G): H 8.078 8.078 7.839 0.239 RESID 61 (A): N 124.940 124.940 121.026 3.914 RESID 61 (A): HA 4.518 4.518 4.684 -0.166 RESID 61 (A): C 175.724 175.724 174.884 0.840 RESID 61 (A): CA 52.117 52.117 51.696 0.421 RESID 61 (A): CB 21.167 21.167 21.089 0.078 RESID 61 (A): H 8.516 8.516 7.438 1.078 RESID 62 (Q): N 118.486 118.486 118.690 -0.204 RESID 62 (Q): HA 4.183 4.183 4.567 -0.384 RESID 62 (Q): C 174.915 174.915 174.230 0.685 RESID 62 (Q): CA 57.632 57.632 54.841 2.791 RESID 62 (Q): CB 29.728 29.728 31.355 -1.627 RESID 62 (Q): H 8.492 8.492 8.684 -0.192 RESID 63 (A): N 129.224 129.224 126.124 3.100 RESID 63 (A): HA 4.926 4.926 5.039 -0.113 RESID 63 (A): C 175.197 175.197 175.160 0.037 RESID 63 (A): CA 50.306 50.306 50.332 -0.026 RESID 63 (A): CB 21.744 21.744 22.692 -0.948 RESID 63 (A): H 8.863 8.863 9.284 -0.421 RESID 64 (L): N 121.213 121.213 122.610 -1.397 RESID 64 (L): HA 5.210 5.210 4.840 0.370 RESID 64 (L): C 177.322 177.322 176.190 1.132 RESID 64 (L): CA 53.928 53.928 53.471 0.457 RESID 64 (L): CB 44.874 44.874 44.122 0.752 RESID 64 (L): H 8.137 8.137 8.957 -0.820 RESID 65 (L): N 123.951 123.951 125.877 -1.926 RESID 65 (L): HA 3.655 3.655 4.155 -0.500 RESID 65 (L): C 177.058 177.058 176.201 0.857 RESID 65 (L): CA 55.739 55.739 54.109 1.630 RESID 65 (L): CB 43.145 43.145 41.752 1.393 RESID 65 (L): H 7.619 7.619 8.432 -0.813 RESID 66 (V): N 127.050 127.050 123.991 3.059 RESID 66 (V): HA 3.928 3.928 4.236 -0.308 RESID 66 (V): C 175.536 175.536 175.389 0.147 RESID 66 (V): CA 62.735 62.735 60.887 1.848 RESID 66 (V): CB 32.280 32.280 31.695 0.585 RESID 66 (V): H 8.392 8.392 8.258 0.134 RESID 67 (D): N 125.550 125.550 123.884 1.666 RESID 67 (D): HA 4.626 4.626 4.276 0.350 RESID 67 (D): C 176.269 176.269 175.502 0.767 RESID 67 (D): CA 53.928 53.928 55.310 -1.382 RESID 67 (D): CB 41.663 41.663 40.097 1.566 RESID 67 (D): H 8.278 8.278 8.681 -0.403 RESID 68 (G): N 109.554 109.554 107.783 1.771 RESID 68 (G): C 173.806 173.806 173.012 0.794 RESID 68 (G): CA 45.532 45.532 44.801 0.731 RESID 68 (G): H 8.303 8.303 8.321 -0.018 RESID 69 (D): N 120.592 120.592 120.027 0.565 RESID 69 (D): HA 4.702 4.702 4.242 0.460 RESID 69 (D): C 176.476 176.476 175.595 0.881 RESID 69 (D): CA 54.175 54.175 55.075 -0.900 RESID 69 (D): CB 41.499 41.499 40.336 1.163 RESID 69 (D): H 8.276 8.276 8.274 0.002 RESID 70 (G): N 108.866 108.866 105.772 3.094 RESID 70 (G): C 172.001 172.001 171.853 0.148 RESID 70 (G): CA 44.791 44.791 45.372 -0.581 RESID 70 (G): H 8.175 8.175 7.966 0.209 RESID 71 (P): HA 4.423 4.423 4.747 -0.324 RESID 71 (P): C 177.171 177.171 176.894 0.277 RESID 71 (P): CA 63.312 63.312 62.409 0.903 RESID 71 (P): CB 32.197 32.197 32.830 -0.633 RESID 72 (E): N 120.852 120.852 122.552 -1.700 RESID 72 (E): HA 4.256 4.256 4.045 0.211 RESID 72 (E): C 176.494 176.494 178.155 -1.661 RESID 72 (E): CA 56.727 56.727 59.638 -2.911 RESID 72 (E): CB 30.386 30.386 29.906 0.480 RESID 72 (E): H 8.466 8.466 8.692 -0.226 RESID 73 (E): N 122.189 122.189 117.715 4.474 RESID 73 (E): HA 1.984 1.984 4.308 -2.324 RESID 73 (E): C 176.043 176.043 177.077 -1.034 RESID 73 (E): CA 56.644 56.644 56.616 0.028 RESID 73 (E): CB 30.386 30.386 29.667 0.719 RESID 73 (E): H 8.292 8.292 8.238 0.054 RESID 74 (K): N 123.989 123.989 120.540 3.449 RESID 74 (K): HA 4.369 4.369 4.139 0.230 RESID 74 (K): C 175.423 175.423 176.905 -1.482 RESID 74 (K): CA 56.397 56.397 56.915 -0.518 RESID 74 (K): CB 32.938 32.938 32.716 0.222 RESID 74 (K): H 8.309 8.309 8.017 0.292 N HA C CA CB H RESID 30 (V): 1.902 -0.220 -0.870 0.598 0.560 -0.272 RESID 31 (E): -0.449 -0.064 -1.488 0.268 1.352 -0.273 RESID 32 (Y): -3.597 -0.120 0.524 0.840 1.562 -0.754 RESID 33 (A): -5.422 0.376 1.412 0.980 1.420 -0.484 RESID 34 (C): 1.589 0.399 0.256 0.471 2.599 -0.008 RESID 35 (E): 3.052 0.036 0.410 0.455 0.588 0.123 RESID 36 (K): 3.536 -0.180 -0.187 0.365 0.413 1.535 RESID 37 (G): -0.793 ----- 0.487 0.227 ----- 0.108 RESID 38 (H): 2.029 -0.033 0.352 1.304 -1.459 -0.225 RESID 39 (R): 1.946 0.271 0.156 -0.102 -0.170 -0.268 RESID 40 (F): 0.647 0.016 -1.573 -0.208 -1.746 -0.468 RESID 41 (E): -3.973 -0.086 0.632 -0.889 0.998 -0.270 RESID 42 (M): -0.298 0.125 0.311 -1.561 -1.732 -0.051 RESID 43 (P): ----- 0.184 0.530 -1.037 -0.674 ----- RESID 44 (F): -4.039 0.084 0.090 0.125 -0.471 -0.688 RESID 45 (S): -0.019 0.034 0.670 0.433 0.362 -0.183 RESID 46 (V): -6.542 0.151 -0.016 -0.134 -0.472 -0.741 RESID 47 (E): 2.008 -0.138 0.530 1.517 0.154 -0.093 RESID 48 (A): -0.552 -0.237 0.262 1.178 -0.248 0.155 RESID 49 (E): -1.717 -0.087 0.559 0.305 1.983 -0.550 RESID 50 (I): -0.163 0.103 0.123 0.867 2.050 0.460 RESID 52 (P): ----- 0.239 0.013 0.183 0.365 ----- RESID 53 (E): 2.001 0.770 -0.767 -1.177 1.447 -0.295 RESID 54 (W): -0.415 -0.591 -0.329 0.166 -0.795 -0.303 RESID 55 (E): 2.772 -0.124 0.483 -0.318 -0.208 -0.857 RESID 56 (C): 0.382 -0.296 2.465 2.723 3.581 0.466 RESID 57 (K): 2.178 -0.308 -0.740 0.509 1.170 -2.600 RESID 58 (V): 2.512 -0.045 0.527 0.334 0.235 1.537 RESID 59 (C): 0.985 0.405 1.840 -0.159 4.277 0.151 RESID 60 (G): 3.008 ----- 0.284 1.360 ----- 0.239 RESID 61 (A): 3.914 -0.166 0.840 0.421 0.078 1.078 RESID 62 (Q): -0.204 -0.384 0.685 2.791 -1.627 -0.192 RESID 63 (A): 3.100 -0.113 0.037 -0.026 -0.948 -0.421 RESID 64 (L): -1.397 0.370 1.132 0.457 0.752 -0.820 RESID 65 (L): -1.926 -0.500 0.857 1.630 1.393 -0.813 RESID 66 (V): 3.059 -0.308 0.147 1.848 0.585 0.134 RESID 67 (D): 1.666 0.350 0.767 -1.382 1.566 -0.403 RESID 68 (G): 1.771 ----- 0.794 0.731 ----- -0.018 RESID 69 (D): 0.565 0.460 0.881 -0.900 1.163 0.002 RESID 70 (G): 3.094 ----- 0.148 -0.581 ----- 0.209 RESID 71 (P): ----- -0.324 0.277 0.903 -0.633 ----- RESID 72 (E): -1.700 0.211 -1.661 -2.911 0.480 -0.226 RESID 73 (E): 4.474 -2.324 -1.034 0.028 0.719 0.054 RESID 74 (K): 3.449 0.230 -1.482 -0.518 0.222 0.292 DATA CS_STAT_INFO N RMS: 2.614 ppm Count: 42 Average Difference: -0.564 +/- 2.583 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 48 Average Difference: 0.011 +/- 0.457 ppm DATA CS_STAT_INFO C RMS: 0.887 ppm Count: 45 Average Difference: -0.243 +/- 0.863 ppm DATA CS_STAT_INFO CA RMS: 1.081 ppm Count: 45 Average Difference: -0.284 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 1.406 ppm Count: 41 Average Difference: -0.476 +/- 1.339 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 42 Average Difference: 0.126 +/- 0.668 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 29 (A): N 125.100 125.100 122.851 2.249 RESID 29 (A): HA 4.817 4.817 5.198 -0.381 RESID 29 (A): C 176.438 176.438 174.711 1.727 RESID 29 (A): CA 51.870 51.870 50.857 1.013 RESID 29 (A): CB 20.920 20.920 22.750 -1.829 RESID 29 (A): H 8.267 8.267 7.796 0.471 RESID 30 (V): N 118.800 118.800 116.269 2.531 RESID 30 (V): HA 4.350 4.350 4.334 0.016 RESID 30 (V): C 173.844 173.844 174.435 -0.591 RESID 30 (V): CA 60.842 60.842 60.254 0.588 RESID 30 (V): CB 33.926 33.926 34.154 -0.229 RESID 30 (V): H 8.363 8.363 8.136 0.227 RESID 31 (E): N 122.726 122.726 120.695 2.031 RESID 31 (E): HA 5.020 5.020 4.823 0.197 RESID 31 (E): C 173.712 173.712 174.991 -1.279 RESID 31 (E): CA 54.916 54.916 55.019 -0.103 RESID 31 (E): CB 33.679 33.679 32.981 0.698 RESID 31 (E): H 8.278 8.278 8.188 0.090 RESID 32 (Y): N 120.248 120.248 123.057 -2.809 RESID 32 (Y): HA 4.731 4.731 4.954 -0.223 RESID 32 (Y): C 174.389 174.389 173.824 0.565 RESID 32 (Y): CA 57.056 57.056 56.003 1.053 RESID 32 (Y): CB 43.063 43.063 42.264 0.799 RESID 32 (Y): H 8.243 8.243 9.108 -0.865 RESID 33 (A): N 119.054 119.054 123.391 -4.337 RESID 33 (A): HA 5.734 5.734 5.552 0.182 RESID 33 (A): C 177.886 177.886 176.151 1.735 RESID 33 (A): CA 50.635 50.635 49.653 0.982 RESID 33 (A): CB 22.649 22.649 21.869 0.780 RESID 33 (A): H 8.613 8.613 9.144 -0.531 RESID 34 (C): N 124.578 124.578 122.201 2.377 RESID 34 (C): HA 5.558 5.558 5.373 0.185 RESID 34 (C): C 177.472 177.472 177.331 0.141 RESID 34 (C): CA 56.727 56.727 55.991 0.736 RESID 34 (C): CB 32.362 32.362 30.288 2.074 RESID 34 (C): H 9.090 9.090 9.379 -0.289 RESID 35 (E): N 121.981 121.981 119.403 2.578 RESID 35 (E): HA 4.202 4.202 4.108 0.094 RESID 35 (E): C 177.190 177.190 177.236 -0.046 RESID 35 (E): CA 59.031 59.031 58.920 0.111 RESID 35 (E): CB 29.893 29.893 29.307 0.586 RESID 35 (E): H 8.865 8.865 8.804 0.061 RESID 36 (K): N 121.258 121.258 117.752 3.506 RESID 36 (K): HA 4.273 4.273 4.364 -0.091 RESID 36 (K): C 176.551 176.551 176.960 -0.409 RESID 36 (K): CA 55.986 55.986 56.102 -0.116 RESID 36 (K): CB 32.115 32.115 32.036 0.079 RESID 36 (K): H 9.341 9.341 7.852 1.489 RESID 37 (G): N 107.582 107.582 108.138 -0.556 RESID 37 (G): C 174.746 174.746 174.007 0.739 RESID 37 (G): CA 45.367 45.367 45.197 0.171 RESID 37 (G): H 7.902 7.902 7.864 0.038 RESID 38 (H): N 122.025 122.025 120.468 1.557 RESID 38 (H): HA 4.905 4.905 4.883 0.022 RESID 38 (H): C 174.351 174.351 173.681 0.670 RESID 38 (H): CA 56.644 56.644 55.218 1.426 RESID 38 (H): CB 30.880 30.880 32.148 -1.268 RESID 38 (H): H 7.812 7.812 7.957 -0.145 RESID 39 (R): N 122.401 122.401 124.325 -1.924 RESID 39 (R): HA 5.717 5.717 5.524 0.193 RESID 39 (R): C 175.573 175.573 175.213 0.360 RESID 39 (R): CA 54.863 54.863 54.788 0.075 RESID 39 (R): CB 33.597 33.597 32.803 0.793 RESID 39 (R): H 8.473 8.473 8.163 0.310 RESID 40 (F): N 119.867 119.867 119.581 0.286 RESID 40 (F): HA 5.104 5.104 5.080 0.024 RESID 40 (F): C 171.945 171.945 173.430 -1.485 RESID 40 (F): CA 55.903 55.903 56.087 -0.184 RESID 40 (F): CB 40.346 40.346 42.193 -1.847 RESID 40 (F): H 8.531 8.531 9.104 -0.573 RESID 41 (E): N 118.749 118.749 122.064 -3.315 RESID 41 (E): HA 5.361 5.361 5.122 0.239 RESID 41 (E): C 176.532 176.532 175.753 0.779 RESID 41 (E): CA 54.175 54.175 55.083 -0.908 RESID 41 (E): CB 33.103 33.103 32.136 0.967 RESID 41 (E): H 8.478 8.478 8.784 -0.306 RESID 42 (M): N 121.000 121.000 120.551 0.449 RESID 42 (M): HA 5.148 5.148 4.966 0.182 RESID 42 (M): C 173.862 173.862 173.595 0.267 RESID 42 (M): CA 51.047 51.047 52.370 -1.323 RESID 42 (M): CB 34.914 34.914 35.797 -0.883 RESID 42 (M): H 8.926 8.926 8.334 0.592 RESID 43 (P): HA 4.978 4.978 4.558 0.420 RESID 43 (P): C 176.006 176.006 175.289 0.717 RESID 43 (P): CA 61.739 61.739 63.187 -1.448 RESID 43 (P): CB 31.292 31.292 31.422 -0.129 RESID 44 (F): N 119.990 119.990 123.882 -3.892 RESID 44 (F): HA 4.786 4.786 4.712 0.074 RESID 44 (F): C 175.216 175.216 174.686 0.530 RESID 44 (F): CA 56.480 56.480 56.579 -0.099 RESID 44 (F): CB 42.404 42.404 42.609 -0.205 RESID 44 (F): H 8.135 8.135 8.061 0.074 RESID 45 (S): N 116.512 116.512 115.675 0.837 RESID 45 (S): HA 4.596 4.596 4.696 -0.100 RESID 45 (S): C 175.742 175.742 175.098 0.644 RESID 45 (S): CA 58.044 58.044 56.609 1.435 RESID 45 (S): CB 63.970 63.970 64.852 -0.881 RESID 45 (S): H 8.483 8.483 8.533 -0.050 RESID 46 (V): N 120.000 120.000 126.268 -6.268 RESID 46 (V): HA 4.054 4.054 4.074 -0.020 RESID 46 (V): C 176.400 176.400 175.557 0.843 RESID 46 (V): CA 63.888 63.888 63.316 0.573 RESID 46 (V): CB 31.950 31.950 32.207 -0.257 RESID 46 (V): H 8.220 8.220 9.032 -0.812 RESID 47 (E): N 120.013 120.013 119.338 0.675 RESID 47 (E): HA 4.247 4.247 4.438 -0.191 RESID 47 (E): C 176.006 176.006 175.007 0.999 RESID 47 (E): CA 56.974 56.974 55.189 1.785 RESID 47 (E): CB 29.481 29.481 29.284 0.197 RESID 47 (E): H 8.401 8.401 7.665 0.736 RESID 48 (A): N 122.458 122.458 122.238 0.220 RESID 48 (A): HA 4.353 4.353 4.641 -0.288 RESID 48 (A): C 176.870 176.870 176.486 0.384 RESID 48 (A): CA 52.199 52.199 50.989 1.210 RESID 48 (A): CB 20.591 20.591 20.922 -0.331 RESID 48 (A): H 7.542 7.542 7.348 0.194 RESID 49 (E): N 119.217 119.217 122.677 -3.460 RESID 49 (E): HA 4.268 4.268 4.220 0.048 RESID 49 (E): C 175.761 175.761 175.944 -0.183 RESID 49 (E): CA 55.903 55.903 55.345 0.558 RESID 49 (E): CB 30.140 30.140 28.817 1.323 RESID 49 (E): H 8.061 8.061 8.683 -0.622 RESID 50 (I): N 126.270 126.270 126.237 0.033 RESID 50 (I): HA 3.908 3.908 3.834 0.074 RESID 50 (I): C 174.483 174.483 174.658 -0.175 RESID 50 (I): CA 58.126 58.126 57.606 0.520 RESID 50 (I): CB 38.371 38.371 36.011 2.360 RESID 50 (I): H 8.152 8.152 7.630 0.522 RESID 52 (P): HA 4.554 4.554 4.317 0.237 RESID 52 (P): C 175.742 175.742 175.633 0.109 RESID 52 (P): CA 64.490 64.490 64.001 0.489 RESID 52 (P): CB 32.330 32.330 32.296 0.034 RESID 53 (E): N 114.593 114.593 112.647 1.946 RESID 53 (E): HA 5.682 5.682 4.992 0.690 RESID 53 (E): C 173.844 173.844 174.675 -0.831 RESID 53 (E): CA 53.906 53.906 54.867 -0.961 RESID 53 (E): CB 34.008 34.008 32.677 1.331 RESID 53 (E): H 7.387 7.387 7.571 -0.184 RESID 54 (W): N 122.688 122.688 124.216 -1.528 RESID 54 (W): HA 4.301 4.301 4.928 -0.627 RESID 54 (W): C 174.013 174.013 174.371 -0.358 RESID 54 (W): CA 56.397 56.397 56.145 0.252 RESID 54 (W): CB 32.444 32.444 33.284 -0.840 RESID 54 (W): H 9.030 9.030 9.327 -0.297 RESID 55 (E): N 125.661 125.661 123.434 2.227 RESID 55 (E): HA 4.063 4.063 4.192 -0.129 RESID 55 (E): C 175.893 175.893 175.503 0.390 RESID 55 (E): CA 57.056 57.056 57.431 -0.375 RESID 55 (E): CB 30.386 30.386 30.521 -0.135 RESID 55 (E): H 7.143 7.143 7.992 -0.849 RESID 56 (C): N 126.844 126.844 126.861 -0.017 RESID 56 (C): HA 4.300 4.300 4.719 -0.419 RESID 56 (C): C 177.998 177.998 175.721 2.277 RESID 56 (C): CA 60.925 60.925 58.932 1.993 RESID 56 (C): CB 30.304 30.304 26.665 3.639 RESID 56 (C): H 9.476 9.476 9.038 0.438 RESID 57 (K): N 130.306 130.306 128.125 2.181 RESID 57 (K): HA 3.874 3.874 4.198 -0.324 RESID 57 (K): C 175.686 175.686 176.734 -1.048 RESID 57 (K): CA 57.961 57.961 57.797 0.164 RESID 57 (K): CB 33.020 33.020 32.133 0.887 RESID 57 (K): H 5.816 5.816 8.666 -2.850 RESID 58 (V): N 121.332 121.332 119.086 2.246 RESID 58 (V): HA 3.707 3.707 3.660 0.047 RESID 58 (V): C 177.397 177.397 176.994 0.403 RESID 58 (V): CA 64.958 64.958 64.778 0.180 RESID 58 (V): CB 32.436 32.436 31.922 0.514 RESID 58 (V): H 8.883 8.883 7.400 1.483 RESID 59 (C): N 117.752 117.752 115.628 2.124 RESID 59 (C): HA 5.061 5.061 4.677 0.384 RESID 59 (C): C 176.795 176.795 175.476 1.319 RESID 59 (C): CA 58.867 58.867 58.714 0.153 RESID 59 (C): CB 34.255 34.255 29.538 4.716 RESID 59 (C): H 8.310 8.310 7.974 0.336 RESID 60 (G): N 113.490 113.490 110.580 2.910 RESID 60 (G): C 173.110 173.110 173.203 -0.093 RESID 60 (G): CA 46.355 46.355 45.018 1.337 RESID 60 (G): H 8.078 8.078 7.700 0.378 RESID 61 (A): N 124.940 124.940 121.490 3.450 RESID 61 (A): HA 4.518 4.518 4.770 -0.252 RESID 61 (A): C 175.724 175.724 175.125 0.599 RESID 61 (A): CA 52.117 52.117 51.247 0.870 RESID 61 (A): CB 21.167 21.167 21.167 0.000 RESID 61 (A): H 8.516 8.516 7.467 1.049 RESID 62 (Q): N 118.486 118.486 119.180 -0.694 RESID 62 (Q): HA 4.183 4.183 4.626 -0.443 RESID 62 (Q): C 174.915 174.915 174.264 0.651 RESID 62 (Q): CA 57.632 57.632 54.842 2.790 RESID 62 (Q): CB 29.728 29.728 31.344 -1.616 RESID 62 (Q): H 8.492 8.492 8.659 -0.167 RESID 63 (A): N 129.224 129.224 127.525 1.699 RESID 63 (A): HA 4.926 4.926 5.122 -0.196 RESID 63 (A): C 175.197 175.197 175.342 -0.145 RESID 63 (A): CA 50.306 50.306 50.245 0.061 RESID 63 (A): CB 21.744 21.744 22.345 -0.601 RESID 63 (A): H 8.863 8.863 9.351 -0.488 RESID 64 (L): N 121.213 121.213 124.136 -2.923 RESID 64 (L): HA 5.210 5.210 4.782 0.428 RESID 64 (L): C 177.322 177.322 176.482 0.840 RESID 64 (L): CA 53.928 53.928 53.599 0.329 RESID 64 (L): CB 44.874 44.874 43.575 1.298 RESID 64 (L): H 8.137 8.137 9.223 -1.086 RESID 65 (L): N 123.951 123.951 126.980 -3.029 RESID 65 (L): HA 3.655 3.655 4.157 -0.502 RESID 65 (L): C 177.058 177.058 175.965 1.093 RESID 65 (L): CA 55.739 55.739 54.330 1.409 RESID 65 (L): CB 43.145 43.145 41.284 1.861 RESID 65 (L): H 7.619 7.619 8.466 -0.847 RESID 66 (V): N 127.050 127.050 123.975 3.075 RESID 66 (V): HA 3.928 3.928 4.211 -0.283 RESID 66 (V): C 175.536 175.536 175.198 0.338 RESID 66 (V): CA 62.735 62.735 60.735 2.000 RESID 66 (V): CB 32.280 32.280 32.830 -0.550 RESID 66 (V): H 8.392 8.392 8.494 -0.102 RESID 67 (D): N 125.550 125.550 124.580 0.970 RESID 67 (D): HA 4.626 4.626 4.274 0.352 RESID 67 (D): C 176.269 176.269 175.085 1.184 RESID 67 (D): CA 53.928 53.928 55.579 -1.651 RESID 67 (D): CB 41.663 41.663 39.920 1.743 RESID 67 (D): H 8.278 8.278 8.773 -0.495 RESID 68 (G): N 109.554 109.554 105.874 3.680 RESID 68 (G): C 173.806 173.806 173.382 0.424 RESID 68 (G): CA 45.532 45.532 44.531 1.001 RESID 68 (G): H 8.303 8.303 7.924 0.379 RESID 69 (D): N 120.592 120.592 122.917 -2.325 RESID 69 (D): HA 4.702 4.702 4.346 0.356 RESID 69 (D): C 176.476 176.476 176.903 -0.427 RESID 69 (D): CA 54.175 54.175 54.592 -0.417 RESID 69 (D): CB 41.499 41.499 39.712 1.787 RESID 69 (D): H 8.276 8.276 7.815 0.461 RESID 70 (G): N 108.866 108.866 114.199 -5.333 RESID 70 (G): C 172.001 172.001 172.541 -0.540 RESID 70 (G): CA 44.791 44.791 44.713 0.078 RESID 70 (G): H 8.175 8.175 8.069 0.106 RESID 71 (P): HA 4.423 4.423 4.511 -0.088 RESID 71 (P): C 177.171 177.171 176.418 0.753 RESID 71 (P): CA 63.312 63.312 62.623 0.688 RESID 71 (P): CB 32.197 32.197 31.751 0.446 RESID 72 (E): N 120.852 120.852 123.701 -2.849 RESID 72 (E): HA 4.256 4.256 4.001 0.255 RESID 72 (E): C 176.494 176.494 176.818 -0.324 RESID 72 (E): CA 56.727 56.727 57.096 -0.369 RESID 72 (E): CB 30.386 30.386 29.632 0.754 RESID 72 (E): H 8.466 8.466 8.388 0.078 RESID 73 (E): N 122.189 122.189 119.878 2.311 RESID 73 (E): HA 1.984 1.984 3.985 -2.001 RESID 73 (E): C 176.043 176.043 175.332 0.711 RESID 73 (E): CA 56.644 56.644 58.347 -1.703 RESID 73 (E): CB 30.386 30.386 28.568 1.818 RESID 73 (E): H 8.292 8.292 8.685 -0.393 RESID 74 (K): N 123.989 123.989 119.501 4.488 RESID 74 (K): HA 4.369 4.369 4.262 0.107 RESID 74 (K): C 175.423 175.423 176.498 -1.075 RESID 74 (K): CA 56.397 56.397 56.574 -0.177 RESID 74 (K): CB 32.938 32.938 33.279 -0.341 RESID 74 (K): H 8.309 8.309 7.542 0.767 N HA C CA CB H RESID 30 (V): 2.531 0.016 -0.591 0.588 -0.229 0.227 RESID 31 (E): 2.031 0.197 -1.279 -0.103 0.698 0.090 RESID 32 (Y): -2.809 -0.223 0.565 1.053 0.799 -0.865 RESID 33 (A): -4.337 0.182 1.735 0.982 0.780 -0.531 RESID 34 (C): 2.377 0.185 0.141 0.736 2.074 -0.289 RESID 35 (E): 2.578 0.094 -0.046 0.111 0.586 0.061 RESID 36 (K): 3.506 -0.091 -0.409 -0.116 0.079 1.489 RESID 37 (G): -0.556 ----- 0.739 0.171 ----- 0.038 RESID 38 (H): 1.557 0.022 0.670 1.426 -1.268 -0.145 RESID 39 (R): -1.924 0.193 0.360 0.075 0.793 0.310 RESID 40 (F): 0.286 0.024 -1.485 -0.184 -1.847 -0.573 RESID 41 (E): -3.315 0.239 0.779 -0.908 0.967 -0.306 RESID 42 (M): 0.449 0.182 0.267 -1.323 -0.883 0.592 RESID 43 (P): ----- 0.420 0.717 -1.448 -0.129 ----- RESID 44 (F): -3.892 0.074 0.530 -0.099 -0.205 0.074 RESID 45 (S): 0.837 -0.100 0.644 1.435 -0.881 -0.050 RESID 46 (V): -6.268 -0.020 0.843 0.573 -0.257 -0.812 RESID 47 (E): 0.675 -0.191 0.999 1.785 0.197 0.736 RESID 48 (A): 0.220 -0.288 0.384 1.210 -0.331 0.194 RESID 49 (E): -3.460 0.048 -0.183 0.558 1.323 -0.622 RESID 50 (I): 0.033 0.074 -0.175 0.520 2.360 0.522 RESID 52 (P): ----- 0.237 0.109 0.489 0.034 ----- RESID 53 (E): 1.946 0.690 -0.831 -0.961 1.331 -0.184 RESID 54 (W): -1.528 -0.627 -0.358 0.252 -0.840 -0.297 RESID 55 (E): 2.227 -0.129 0.390 -0.375 -0.135 -0.849 RESID 56 (C): -0.017 -0.419 2.277 1.993 3.639 0.438 RESID 57 (K): 2.181 -0.324 -1.048 0.164 0.887 -2.850 RESID 58 (V): 2.246 0.047 0.403 0.180 0.514 1.483 RESID 59 (C): 2.124 0.384 1.319 0.153 4.716 0.336 RESID 60 (G): 2.910 ----- -0.093 1.337 ----- 0.378 RESID 61 (A): 3.450 -0.252 0.599 0.870 0.000 1.049 RESID 62 (Q): -0.694 -0.443 0.651 2.790 -1.616 -0.167 RESID 63 (A): 1.699 -0.196 -0.145 0.061 -0.601 -0.488 RESID 64 (L): -2.923 0.428 0.840 0.329 1.298 -1.086 RESID 65 (L): -3.029 -0.502 1.093 1.409 1.861 -0.847 RESID 66 (V): 3.075 -0.283 0.338 2.000 -0.550 -0.102 RESID 67 (D): 0.970 0.352 1.184 -1.651 1.743 -0.495 RESID 68 (G): 3.680 ----- 0.424 1.001 ----- 0.379 RESID 69 (D): -2.325 0.356 -0.427 -0.417 1.787 0.461 RESID 70 (G): -5.333 ----- -0.540 0.078 ----- 0.106 RESID 71 (P): ----- -0.088 0.753 0.688 0.446 ----- RESID 72 (E): -2.849 0.255 -0.324 -0.369 0.754 0.078 RESID 73 (E): 2.311 -2.001 0.711 -1.703 1.818 -0.393 RESID 74 (K): 4.488 0.107 -1.075 -0.177 -0.341 0.767 DATA CS_STAT_INFO N RMS: 2.719 ppm Count: 42 Average Difference: -0.176 +/- 2.746 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 48 Average Difference: -0.006 +/- 0.428 ppm DATA CS_STAT_INFO C RMS: 0.843 ppm Count: 45 Average Difference: -0.293 +/- 0.800 ppm DATA CS_STAT_INFO CA RMS: 1.030 ppm Count: 45 Average Difference: -0.360 +/- 0.976 ppm DATA CS_STAT_INFO CB RMS: 1.426 ppm Count: 41 Average Difference: -0.477 +/- 1.361 ppm DATA CS_STAT_INFO HN RMS: 0.735 ppm Count: 42 Average Difference: 0.040 +/- 0.742 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 29 (A): N 125.100 125.100 122.749 2.351 RESID 29 (A): HA 4.817 4.817 5.033 -0.216 RESID 29 (A): C 176.438 176.438 174.844 1.594 RESID 29 (A): CA 51.870 51.870 51.037 0.833 RESID 29 (A): CB 20.920 20.920 22.547 -1.627 RESID 29 (A): H 8.267 8.267 7.774 0.493 RESID 30 (V): N 118.800 118.800 116.388 2.412 RESID 30 (V): HA 4.350 4.350 4.260 0.090 RESID 30 (V): C 173.844 173.844 174.298 -0.454 RESID 30 (V): CA 60.842 60.842 60.866 -0.024 RESID 30 (V): CB 33.926 33.926 33.315 0.611 RESID 30 (V): H 8.363 8.363 7.985 0.378 RESID 31 (E): N 122.726 122.726 123.879 -1.153 RESID 31 (E): HA 5.020 5.020 5.026 -0.005 RESID 31 (E): C 173.712 173.712 174.780 -1.068 RESID 31 (E): CA 54.916 54.916 54.155 0.761 RESID 31 (E): CB 33.679 33.679 33.019 0.660 RESID 31 (E): H 8.278 8.278 8.586 -0.308 RESID 32 (Y): N 120.248 120.248 124.784 -4.536 RESID 32 (Y): HA 4.731 4.731 4.842 -0.111 RESID 32 (Y): C 174.389 174.389 173.839 0.550 RESID 32 (Y): CA 57.056 57.056 56.312 0.744 RESID 32 (Y): CB 43.063 43.063 42.211 0.852 RESID 32 (Y): H 8.243 8.243 8.973 -0.730 RESID 33 (A): N 119.054 119.054 124.545 -5.491 RESID 33 (A): HA 5.734 5.734 5.147 0.587 RESID 33 (A): C 177.886 177.886 175.965 1.921 RESID 33 (A): CA 50.635 50.635 50.120 0.515 RESID 33 (A): CB 22.649 22.649 20.826 1.823 RESID 33 (A): H 8.613 8.613 9.120 -0.507 RESID 34 (C): N 124.578 124.578 125.004 -0.426 RESID 34 (C): HA 5.558 5.558 4.820 0.738 RESID 34 (C): C 177.472 177.472 176.659 0.813 RESID 34 (C): CA 56.727 56.727 57.444 -0.716 RESID 34 (C): CB 32.362 32.362 30.127 2.235 RESID 34 (C): H 9.090 9.090 8.851 0.239 RESID 35 (E): N 121.981 121.981 123.387 -1.406 RESID 35 (E): HA 4.202 4.202 4.181 0.021 RESID 35 (E): C 177.190 177.190 177.028 0.162 RESID 35 (E): CA 59.031 59.031 58.571 0.460 RESID 35 (E): CB 29.893 29.893 28.904 0.989 RESID 35 (E): H 8.865 8.865 9.143 -0.278 RESID 36 (K): N 121.258 121.258 119.081 2.177 RESID 36 (K): HA 4.273 4.273 4.290 -0.017 RESID 36 (K): C 176.551 176.551 177.154 -0.603 RESID 36 (K): CA 55.986 55.986 55.987 -0.001 RESID 36 (K): CB 32.115 32.115 32.418 -0.303 RESID 36 (K): H 9.341 9.341 7.631 1.710 RESID 37 (G): N 107.582 107.582 107.349 0.233 RESID 37 (G): C 174.746 174.746 173.934 0.812 RESID 37 (G): CA 45.367 45.367 45.274 0.093 RESID 37 (G): H 7.902 7.902 7.877 0.025 RESID 38 (H): N 122.025 122.025 120.105 1.920 RESID 38 (H): HA 4.905 4.905 4.847 0.058 RESID 38 (H): C 174.351 174.351 174.135 0.216 RESID 38 (H): CA 56.644 56.644 55.529 1.115 RESID 38 (H): CB 30.880 30.880 31.244 -0.364 RESID 38 (H): H 7.812 7.812 8.012 -0.200 RESID 39 (R): N 122.401 122.401 123.376 -0.975 RESID 39 (R): HA 5.717 5.717 5.539 0.178 RESID 39 (R): C 175.573 175.573 175.661 -0.088 RESID 39 (R): CA 54.863 54.863 55.039 -0.176 RESID 39 (R): CB 33.597 33.597 33.193 0.404 RESID 39 (R): H 8.473 8.473 8.859 -0.386 RESID 40 (F): N 119.867 119.867 118.244 1.623 RESID 40 (F): HA 5.104 5.104 5.035 0.069 RESID 40 (F): C 171.945 171.945 173.338 -1.393 RESID 40 (F): CA 55.903 55.903 55.982 -0.079 RESID 40 (F): CB 40.346 40.346 42.145 -1.799 RESID 40 (F): H 8.531 8.531 8.842 -0.311 RESID 41 (E): N 118.749 118.749 121.134 -2.385 RESID 41 (E): HA 5.361 5.361 5.543 -0.182 RESID 41 (E): C 176.532 176.532 175.494 1.038 RESID 41 (E): CA 54.175 54.175 54.605 -0.430 RESID 41 (E): CB 33.103 33.103 32.009 1.094 RESID 41 (E): H 8.478 8.478 8.752 -0.274 RESID 42 (M): N 121.000 121.000 120.253 0.747 RESID 42 (M): HA 5.148 5.148 5.042 0.106 RESID 42 (M): C 173.862 173.862 173.603 0.259 RESID 42 (M): CA 51.047 51.047 52.565 -1.518 RESID 42 (M): CB 34.914 34.914 36.575 -1.661 RESID 42 (M): H 8.926 8.926 8.918 0.008 RESID 43 (P): HA 4.978 4.978 4.717 0.261 RESID 43 (P): C 176.006 176.006 175.475 0.531 RESID 43 (P): CA 61.739 61.739 62.787 -1.048 RESID 43 (P): CB 31.292 31.292 31.817 -0.525 RESID 44 (F): N 119.990 119.990 124.047 -4.057 RESID 44 (F): HA 4.786 4.786 4.666 0.120 RESID 44 (F): C 175.216 175.216 174.851 0.365 RESID 44 (F): CA 56.480 56.480 56.450 0.030 RESID 44 (F): CB 42.404 42.404 42.940 -0.536 RESID 44 (F): H 8.135 8.135 9.162 -1.027 RESID 45 (S): N 116.512 116.512 116.277 0.235 RESID 45 (S): HA 4.596 4.596 4.572 0.024 RESID 45 (S): C 175.742 175.742 175.350 0.392 RESID 45 (S): CA 58.044 58.044 57.460 0.584 RESID 45 (S): CB 63.970 63.970 63.757 0.213 RESID 45 (S): H 8.483 8.483 8.635 -0.152 RESID 46 (V): N 120.000 120.000 126.439 -6.439 RESID 46 (V): HA 4.054 4.054 3.894 0.160 RESID 46 (V): C 176.400 176.400 176.253 0.147 RESID 46 (V): CA 63.888 63.888 64.196 -0.308 RESID 46 (V): CB 31.950 31.950 32.278 -0.327 RESID 46 (V): H 8.220 8.220 8.919 -0.699 RESID 47 (E): N 120.013 120.013 117.983 2.030 RESID 47 (E): HA 4.247 4.247 4.503 -0.256 RESID 47 (E): C 176.006 176.006 175.159 0.847 RESID 47 (E): CA 56.974 56.974 55.062 1.913 RESID 47 (E): CB 29.481 29.481 29.498 -0.017 RESID 47 (E): H 8.401 8.401 8.491 -0.090 RESID 48 (A): N 122.458 122.458 122.955 -0.497 RESID 48 (A): HA 4.353 4.353 4.633 -0.281 RESID 48 (A): C 176.870 176.870 176.025 0.845 RESID 48 (A): CA 52.199 52.199 51.186 1.013 RESID 48 (A): CB 20.591 20.591 20.929 -0.338 RESID 48 (A): H 7.542 7.542 7.453 0.089 RESID 49 (E): N 119.217 119.217 121.051 -1.834 RESID 49 (E): HA 4.268 4.268 4.174 0.094 RESID 49 (E): C 175.761 175.761 176.118 -0.357 RESID 49 (E): CA 55.903 55.903 55.620 0.283 RESID 49 (E): CB 30.140 30.140 29.423 0.717 RESID 49 (E): H 8.061 8.061 8.574 -0.513 RESID 50 (I): N 126.270 126.270 128.308 -2.038 RESID 50 (I): HA 3.908 3.908 3.961 -0.053 RESID 50 (I): C 174.483 174.483 174.228 0.255 RESID 50 (I): CA 58.126 58.126 56.825 1.301 RESID 50 (I): CB 38.371 38.371 36.569 1.802 RESID 50 (I): H 8.152 8.152 7.900 0.252 RESID 52 (P): HA 4.554 4.554 4.304 0.250 RESID 52 (P): C 175.742 175.742 175.764 -0.022 RESID 52 (P): CA 64.490 64.490 64.079 0.410 RESID 52 (P): CB 32.330 32.330 32.337 -0.007 RESID 53 (E): N 114.593 114.593 112.922 1.671 RESID 53 (E): HA 5.682 5.682 5.048 0.634 RESID 53 (E): C 173.844 173.844 174.815 -0.971 RESID 53 (E): CA 53.906 53.906 54.782 -0.876 RESID 53 (E): CB 34.008 34.008 32.913 1.095 RESID 53 (E): H 7.387 7.387 7.617 -0.230 RESID 54 (W): N 122.688 122.688 123.676 -0.988 RESID 54 (W): HA 4.301 4.301 4.893 -0.592 RESID 54 (W): C 174.013 174.013 174.214 -0.201 RESID 54 (W): CA 56.397 56.397 56.307 0.090 RESID 54 (W): CB 32.444 32.444 33.380 -0.936 RESID 54 (W): H 9.030 9.030 9.405 -0.375 RESID 55 (E): N 125.661 125.661 123.182 2.479 RESID 55 (E): HA 4.063 4.063 4.283 -0.220 RESID 55 (E): C 175.893 175.893 175.624 0.269 RESID 55 (E): CA 57.056 57.056 57.522 -0.466 RESID 55 (E): CB 30.386 30.386 30.502 -0.116 RESID 55 (E): H 7.143 7.143 7.960 -0.817 RESID 56 (C): N 126.844 126.844 126.679 0.165 RESID 56 (C): HA 4.300 4.300 4.675 -0.375 RESID 56 (C): C 177.998 177.998 175.622 2.376 RESID 56 (C): CA 60.925 60.925 58.394 2.531 RESID 56 (C): CB 30.304 30.304 26.951 3.353 RESID 56 (C): H 9.476 9.476 9.061 0.415 RESID 57 (K): N 130.306 130.306 127.883 2.423 RESID 57 (K): HA 3.874 3.874 4.155 -0.281 RESID 57 (K): C 175.686 175.686 176.478 -0.792 RESID 57 (K): CA 57.961 57.961 57.768 0.193 RESID 57 (K): CB 33.020 33.020 32.032 0.988 RESID 57 (K): H 5.816 5.816 8.393 -2.577 RESID 58 (V): N 121.332 121.332 118.524 2.808 RESID 58 (V): HA 3.707 3.707 3.699 0.008 RESID 58 (V): C 177.397 177.397 176.959 0.438 RESID 58 (V): CA 64.958 64.958 65.151 -0.193 RESID 58 (V): CB 32.436 32.436 32.172 0.264 RESID 58 (V): H 8.883 8.883 7.274 1.609 RESID 59 (C): N 117.752 117.752 116.666 1.086 RESID 59 (C): HA 5.061 5.061 4.754 0.307 RESID 59 (C): C 176.795 176.795 174.679 2.116 RESID 59 (C): CA 58.867 58.867 58.858 0.009 RESID 59 (C): CB 34.255 34.255 29.515 4.740 RESID 59 (C): H 8.310 8.310 8.039 0.271 RESID 60 (G): N 113.490 113.490 110.461 3.029 RESID 60 (G): C 173.110 173.110 172.706 0.404 RESID 60 (G): CA 46.355 46.355 45.096 1.259 RESID 60 (G): H 8.078 8.078 7.930 0.148 RESID 61 (A): N 124.940 124.940 122.486 2.454 RESID 61 (A): HA 4.518 4.518 4.654 -0.136 RESID 61 (A): C 175.724 175.724 174.991 0.733 RESID 61 (A): CA 52.117 52.117 51.619 0.498 RESID 61 (A): CB 21.167 21.167 21.055 0.112 RESID 61 (A): H 8.516 8.516 7.482 1.034 RESID 62 (Q): N 118.486 118.486 119.717 -1.231 RESID 62 (Q): HA 4.183 4.183 4.650 -0.467 RESID 62 (Q): C 174.915 174.915 174.680 0.235 RESID 62 (Q): CA 57.632 57.632 54.780 2.852 RESID 62 (Q): CB 29.728 29.728 30.521 -0.793 RESID 62 (Q): H 8.492 8.492 8.778 -0.286 RESID 63 (A): N 129.224 129.224 129.383 -0.159 RESID 63 (A): HA 4.926 4.926 4.775 0.151 RESID 63 (A): C 175.197 175.197 175.559 -0.362 RESID 63 (A): CA 50.306 50.306 50.755 -0.449 RESID 63 (A): CB 21.744 21.744 21.160 0.584 RESID 63 (A): H 8.863 8.863 9.295 -0.432 RESID 64 (L): N 121.213 121.213 123.989 -2.776 RESID 64 (L): HA 5.210 5.210 4.812 0.398 RESID 64 (L): C 177.322 177.322 176.591 0.731 RESID 64 (L): CA 53.928 53.928 53.327 0.601 RESID 64 (L): CB 44.874 44.874 43.807 1.067 RESID 64 (L): H 8.137 8.137 8.618 -0.481 RESID 65 (L): N 123.951 123.951 126.703 -2.752 RESID 65 (L): HA 3.655 3.655 3.995 -0.340 RESID 65 (L): C 177.058 177.058 175.898 1.160 RESID 65 (L): CA 55.739 55.739 54.648 1.091 RESID 65 (L): CB 43.145 43.145 41.002 2.143 RESID 65 (L): H 7.619 7.619 8.414 -0.795 RESID 66 (V): N 127.050 127.050 123.129 3.921 RESID 66 (V): HA 3.928 3.928 4.324 -0.396 RESID 66 (V): C 175.536 175.536 175.365 0.171 RESID 66 (V): CA 62.735 62.735 60.190 2.546 RESID 66 (V): CB 32.280 32.280 34.147 -1.867 RESID 66 (V): H 8.392 8.392 8.111 0.281 RESID 67 (D): N 125.550 125.550 122.394 3.156 RESID 67 (D): HA 4.626 4.626 4.235 0.391 RESID 67 (D): C 176.269 176.269 175.114 1.155 RESID 67 (D): CA 53.928 53.928 55.529 -1.601 RESID 67 (D): CB 41.663 41.663 40.140 1.523 RESID 67 (D): H 8.278 8.278 8.897 -0.619 RESID 68 (G): N 109.554 109.554 103.984 5.570 RESID 68 (G): C 173.806 173.806 172.303 1.503 RESID 68 (G): CA 45.532 45.532 44.163 1.369 RESID 68 (G): H 8.303 8.303 7.755 0.548 RESID 69 (D): N 120.592 120.592 117.815 2.777 RESID 69 (D): HA 4.702 4.702 4.606 0.096 RESID 69 (D): C 176.476 176.476 175.509 0.967 RESID 69 (D): CA 54.175 54.175 54.939 -0.764 RESID 69 (D): CB 41.499 41.499 41.890 -0.391 RESID 69 (D): H 8.276 8.276 8.384 -0.108 RESID 70 (G): N 108.866 108.866 106.865 2.001 RESID 70 (G): C 172.001 172.001 172.408 -0.407 RESID 70 (G): CA 44.791 44.791 45.233 -0.442 RESID 70 (G): H 8.175 8.175 7.987 0.188 RESID 71 (P): HA 4.423 4.423 4.614 -0.191 RESID 71 (P): C 177.171 177.171 176.631 0.540 RESID 71 (P): CA 63.312 63.312 62.667 0.645 RESID 71 (P): CB 32.197 32.197 31.822 0.375 RESID 72 (E): N 120.852 120.852 125.578 -4.726 RESID 72 (E): HA 4.256 4.256 4.101 0.155 RESID 72 (E): C 176.494 176.494 177.002 -0.508 RESID 72 (E): CA 56.727 56.727 57.640 -0.913 RESID 72 (E): CB 30.386 30.386 29.484 0.902 RESID 72 (E): H 8.466 8.466 8.534 -0.068 RESID 73 (E): N 122.189 122.189 122.974 -0.785 RESID 73 (E): HA 1.984 1.984 3.946 -1.962 RESID 73 (E): C 176.043 176.043 175.896 0.147 RESID 73 (E): CA 56.644 56.644 57.733 -1.089 RESID 73 (E): CB 30.386 30.386 28.651 1.735 RESID 73 (E): H 8.292 8.292 8.921 -0.629 RESID 74 (K): N 123.989 123.989 118.444 5.545 RESID 74 (K): HA 4.369 4.369 4.048 0.321 RESID 74 (K): C 175.423 175.423 177.038 -1.615 RESID 74 (K): CA 56.397 56.397 58.261 -1.864 RESID 74 (K): CB 32.938 32.938 32.962 -0.023 RESID 74 (K): H 8.309 8.309 7.684 0.625 N HA C CA CB H RESID 30 (V): 2.412 0.090 -0.454 -0.024 0.611 0.378 RESID 31 (E): -1.153 -0.005 -1.068 0.761 0.660 -0.308 RESID 32 (Y): -4.536 -0.111 0.550 0.744 0.852 -0.730 RESID 33 (A): -5.491 0.587 1.921 0.515 1.823 -0.507 RESID 34 (C): -0.426 0.738 0.813 -0.716 2.235 0.239 RESID 35 (E): -1.406 0.021 0.162 0.460 0.989 -0.278 RESID 36 (K): 2.177 -0.017 -0.603 -0.001 -0.303 1.710 RESID 37 (G): 0.233 ----- 0.812 0.093 ----- 0.025 RESID 38 (H): 1.920 0.058 0.216 1.115 -0.364 -0.200 RESID 39 (R): -0.975 0.178 -0.088 -0.176 0.404 -0.386 RESID 40 (F): 1.623 0.069 -1.393 -0.079 -1.799 -0.311 RESID 41 (E): -2.385 -0.182 1.038 -0.430 1.094 -0.274 RESID 42 (M): 0.747 0.106 0.259 -1.518 -1.661 0.008 RESID 43 (P): ----- 0.261 0.531 -1.048 -0.525 ----- RESID 44 (F): -4.057 0.120 0.365 0.030 -0.536 -1.027 RESID 45 (S): 0.235 0.024 0.392 0.584 0.213 -0.152 RESID 46 (V): -6.439 0.160 0.147 -0.308 -0.327 -0.699 RESID 47 (E): 2.030 -0.256 0.847 1.913 -0.017 -0.090 RESID 48 (A): -0.497 -0.281 0.845 1.013 -0.338 0.089 RESID 49 (E): -1.834 0.094 -0.357 0.283 0.717 -0.513 RESID 50 (I): -2.038 -0.053 0.255 1.301 1.802 0.252 RESID 52 (P): ----- 0.250 -0.022 0.410 -0.007 ----- RESID 53 (E): 1.671 0.634 -0.971 -0.876 1.095 -0.230 RESID 54 (W): -0.988 -0.592 -0.201 0.090 -0.936 -0.375 RESID 55 (E): 2.479 -0.220 0.269 -0.466 -0.116 -0.817 RESID 56 (C): 0.165 -0.375 2.376 2.531 3.353 0.415 RESID 57 (K): 2.423 -0.281 -0.792 0.193 0.988 -2.577 RESID 58 (V): 2.808 0.008 0.438 -0.193 0.264 1.609 RESID 59 (C): 1.086 0.307 2.116 0.009 4.740 0.271 RESID 60 (G): 3.029 ----- 0.404 1.259 ----- 0.148 RESID 61 (A): 2.454 -0.136 0.733 0.498 0.112 1.034 RESID 62 (Q): -1.231 -0.467 0.235 2.852 -0.793 -0.286 RESID 63 (A): -0.159 0.151 -0.362 -0.449 0.584 -0.432 RESID 64 (L): -2.776 0.398 0.731 0.601 1.067 -0.481 RESID 65 (L): -2.752 -0.340 1.160 1.091 2.143 -0.795 RESID 66 (V): 3.921 -0.396 0.171 2.546 -1.867 0.281 RESID 67 (D): 3.156 0.391 1.155 -1.601 1.523 -0.619 RESID 68 (G): 5.570 ----- 1.503 1.369 ----- 0.548 RESID 69 (D): 2.777 0.096 0.967 -0.764 -0.391 -0.108 RESID 70 (G): 2.001 ----- -0.407 -0.442 ----- 0.188 RESID 71 (P): ----- -0.191 0.540 0.645 0.375 ----- RESID 72 (E): -4.726 0.155 -0.508 -0.913 0.902 -0.068 RESID 73 (E): -0.785 -1.962 0.147 -1.089 1.735 -0.629 RESID 74 (K): 5.545 0.321 -1.615 -1.864 -0.023 0.625 DATA CS_STAT_INFO N RMS: 2.813 ppm Count: 42 Average Difference: -0.194 +/- 2.841 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 48 Average Difference: -0.007 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 0.914 ppm Count: 45 Average Difference: -0.330 +/- 0.862 ppm DATA CS_STAT_INFO CA RMS: 1.070 ppm Count: 45 Average Difference: -0.240 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 1.389 ppm Count: 41 Average Difference: -0.455 +/- 1.329 ppm DATA CS_STAT_INFO HN RMS: 0.703 ppm Count: 42 Average Difference: 0.109 +/- 0.703 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 29 (A): N 125.100 125.100 123.376 1.724 RESID 29 (A): HA 4.817 4.817 4.998 -0.181 RESID 29 (A): C 176.438 176.438 175.221 1.217 RESID 29 (A): CA 51.870 51.870 51.458 0.412 RESID 29 (A): CB 20.920 20.920 22.287 -1.367 RESID 29 (A): H 8.267 8.267 7.698 0.569 RESID 30 (V): N 118.800 118.800 117.631 1.169 RESID 30 (V): HA 4.350 4.350 4.201 0.149 RESID 30 (V): C 173.844 173.844 175.075 -1.231 RESID 30 (V): CA 60.842 60.842 60.849 -0.007 RESID 30 (V): CB 33.926 33.926 32.957 0.969 RESID 30 (V): H 8.363 8.363 8.010 0.353 RESID 31 (E): N 122.726 122.726 125.244 -2.518 RESID 31 (E): HA 5.020 5.020 5.183 -0.163 RESID 31 (E): C 173.712 173.712 175.265 -1.553 RESID 31 (E): CA 54.916 54.916 54.624 0.292 RESID 31 (E): CB 33.679 33.679 32.569 1.110 RESID 31 (E): H 8.278 8.278 8.623 -0.345 RESID 32 (Y): N 120.248 120.248 122.938 -2.690 RESID 32 (Y): HA 4.731 4.731 4.857 -0.126 RESID 32 (Y): C 174.389 174.389 173.967 0.422 RESID 32 (Y): CA 57.056 57.056 56.154 0.902 RESID 32 (Y): CB 43.063 43.063 41.912 1.151 RESID 32 (Y): H 8.243 8.243 8.969 -0.726 RESID 33 (A): N 119.054 119.054 123.895 -4.841 RESID 33 (A): HA 5.734 5.734 5.273 0.461 RESID 33 (A): C 177.886 177.886 176.480 1.406 RESID 33 (A): CA 50.635 50.635 49.620 1.015 RESID 33 (A): CB 22.649 22.649 21.137 1.512 RESID 33 (A): H 8.613 8.613 9.150 -0.537 RESID 34 (C): N 124.578 124.578 122.714 1.864 RESID 34 (C): HA 5.558 5.558 5.071 0.487 RESID 34 (C): C 177.472 177.472 177.308 0.164 RESID 34 (C): CA 56.727 56.727 56.391 0.336 RESID 34 (C): CB 32.362 32.362 29.885 2.477 RESID 34 (C): H 9.090 9.090 9.165 -0.075 RESID 35 (E): N 121.981 121.981 120.103 1.878 RESID 35 (E): HA 4.202 4.202 4.145 0.057 RESID 35 (E): C 177.190 177.190 177.243 -0.053 RESID 35 (E): CA 59.031 59.031 58.555 0.476 RESID 35 (E): CB 29.893 29.893 29.176 0.717 RESID 35 (E): H 8.865 8.865 8.778 0.087 RESID 36 (K): N 121.258 121.258 117.373 3.885 RESID 36 (K): HA 4.273 4.273 4.400 -0.127 RESID 36 (K): C 176.551 176.551 176.944 -0.393 RESID 36 (K): CA 55.986 55.986 55.886 0.100 RESID 36 (K): CB 32.115 32.115 32.172 -0.057 RESID 36 (K): H 9.341 9.341 7.942 1.399 RESID 37 (G): N 107.582 107.582 107.360 0.222 RESID 37 (G): C 174.746 174.746 174.344 0.402 RESID 37 (G): CA 45.367 45.367 45.180 0.187 RESID 37 (G): H 7.902 7.902 7.690 0.212 RESID 38 (H): N 122.025 122.025 120.318 1.707 RESID 38 (H): HA 4.905 4.905 4.875 0.030 RESID 38 (H): C 174.351 174.351 174.150 0.201 RESID 38 (H): CA 56.644 56.644 55.348 1.296 RESID 38 (H): CB 30.880 30.880 31.856 -0.976 RESID 38 (H): H 7.812 7.812 8.164 -0.352 RESID 39 (R): N 122.401 122.401 123.758 -1.357 RESID 39 (R): HA 5.717 5.717 5.552 0.165 RESID 39 (R): C 175.573 175.573 175.657 -0.084 RESID 39 (R): CA 54.863 54.863 55.089 -0.226 RESID 39 (R): CB 33.597 33.597 32.816 0.781 RESID 39 (R): H 8.473 8.473 8.854 -0.381 RESID 40 (F): N 119.867 119.867 119.478 0.389 RESID 40 (F): HA 5.104 5.104 5.083 0.021 RESID 40 (F): C 171.945 171.945 173.208 -1.263 RESID 40 (F): CA 55.903 55.903 55.870 0.033 RESID 40 (F): CB 40.346 40.346 42.474 -2.128 RESID 40 (F): H 8.531 8.531 8.845 -0.314 RESID 41 (E): N 118.749 118.749 121.218 -2.469 RESID 41 (E): HA 5.361 5.361 5.576 -0.215 RESID 41 (E): C 176.532 176.532 175.450 1.082 RESID 41 (E): CA 54.175 54.175 54.549 -0.374 RESID 41 (E): CB 33.103 33.103 32.359 0.744 RESID 41 (E): H 8.478 8.478 8.773 -0.295 RESID 42 (M): N 121.000 121.000 119.592 1.408 RESID 42 (M): HA 5.148 5.148 4.981 0.167 RESID 42 (M): C 173.862 173.862 173.391 0.471 RESID 42 (M): CA 51.047 51.047 52.737 -1.690 RESID 42 (M): CB 34.914 34.914 36.661 -1.747 RESID 42 (M): H 8.926 8.926 9.022 -0.096 RESID 43 (P): HA 4.978 4.978 4.589 0.389 RESID 43 (P): C 176.006 176.006 175.659 0.347 RESID 43 (P): CA 61.739 61.739 62.934 -1.195 RESID 43 (P): CB 31.292 31.292 31.721 -0.429 RESID 44 (F): N 119.990 119.990 123.759 -3.769 RESID 44 (F): HA 4.786 4.786 4.719 0.067 RESID 44 (F): C 175.216 175.216 174.487 0.729 RESID 44 (F): CA 56.480 56.480 56.545 -0.065 RESID 44 (F): CB 42.404 42.404 43.363 -0.959 RESID 44 (F): H 8.135 8.135 9.118 -0.983 RESID 45 (S): N 116.512 116.512 116.928 -0.416 RESID 45 (S): HA 4.596 4.596 4.682 -0.086 RESID 45 (S): C 175.742 175.742 175.363 0.379 RESID 45 (S): CA 58.044 58.044 57.400 0.644 RESID 45 (S): CB 63.970 63.970 64.126 -0.156 RESID 45 (S): H 8.483 8.483 8.589 -0.106 RESID 46 (V): N 120.000 120.000 119.225 0.775 RESID 46 (V): HA 4.054 4.054 4.240 -0.186 RESID 46 (V): C 176.400 176.400 176.216 0.184 RESID 46 (V): CA 63.888 63.888 64.053 -0.165 RESID 46 (V): CB 31.950 31.950 31.876 0.074 RESID 46 (V): H 8.220 8.220 8.813 -0.593 RESID 47 (E): N 120.013 120.013 118.940 1.073 RESID 47 (E): HA 4.247 4.247 4.422 -0.175 RESID 47 (E): C 176.006 176.006 175.142 0.864 RESID 47 (E): CA 56.974 56.974 55.097 1.877 RESID 47 (E): CB 29.481 29.481 29.049 0.432 RESID 47 (E): H 8.401 8.401 8.323 0.078 RESID 48 (A): N 122.458 122.458 122.875 -0.417 RESID 48 (A): HA 4.353 4.353 4.607 -0.254 RESID 48 (A): C 176.870 176.870 176.561 0.309 RESID 48 (A): CA 52.199 52.199 50.926 1.273 RESID 48 (A): CB 20.591 20.591 20.985 -0.394 RESID 48 (A): H 7.542 7.542 7.241 0.301 RESID 49 (E): N 119.217 119.217 121.255 -2.038 RESID 49 (E): HA 4.268 4.268 4.246 0.022 RESID 49 (E): C 175.761 175.761 175.701 0.060 RESID 49 (E): CA 55.903 55.903 55.151 0.752 RESID 49 (E): CB 30.140 30.140 28.041 2.099 RESID 49 (E): H 8.061 8.061 8.620 -0.559 RESID 50 (I): N 126.270 126.270 125.772 0.498 RESID 50 (I): HA 3.908 3.908 3.740 0.168 RESID 50 (I): C 174.483 174.483 174.642 -0.159 RESID 50 (I): CA 58.126 58.126 57.235 0.891 RESID 50 (I): CB 38.371 38.371 36.315 2.056 RESID 50 (I): H 8.152 8.152 7.688 0.464 RESID 52 (P): HA 4.554 4.554 4.303 0.251 RESID 52 (P): C 175.742 175.742 175.758 -0.016 RESID 52 (P): CA 64.490 64.490 64.404 0.086 RESID 52 (P): CB 32.330 32.330 32.316 0.015 RESID 53 (E): N 114.593 114.593 113.844 0.749 RESID 53 (E): HA 5.682 5.682 4.899 0.783 RESID 53 (E): C 173.844 173.844 174.275 -0.431 RESID 53 (E): CA 53.906 53.906 54.734 -0.828 RESID 53 (E): CB 34.008 34.008 32.050 1.958 RESID 53 (E): H 7.387 7.387 7.619 -0.232 RESID 54 (W): N 122.688 122.688 121.833 0.855 RESID 54 (W): HA 4.301 4.301 4.834 -0.533 RESID 54 (W): C 174.013 174.013 174.216 -0.203 RESID 54 (W): CA 56.397 56.397 56.332 0.065 RESID 54 (W): CB 32.444 32.444 32.791 -0.347 RESID 54 (W): H 9.030 9.030 9.197 -0.167 RESID 55 (E): N 125.661 125.661 123.462 2.199 RESID 55 (E): HA 4.063 4.063 4.307 -0.244 RESID 55 (E): C 175.893 175.893 175.567 0.326 RESID 55 (E): CA 57.056 57.056 57.494 -0.438 RESID 55 (E): CB 30.386 30.386 30.571 -0.185 RESID 55 (E): H 7.143 7.143 7.936 -0.793 RESID 56 (C): N 126.844 126.844 126.595 0.249 RESID 56 (C): HA 4.300 4.300 4.594 -0.294 RESID 56 (C): C 177.998 177.998 175.614 2.384 RESID 56 (C): CA 60.925 60.925 58.490 2.434 RESID 56 (C): CB 30.304 30.304 26.718 3.586 RESID 56 (C): H 9.476 9.476 9.065 0.411 RESID 57 (K): N 130.306 130.306 127.737 2.569 RESID 57 (K): HA 3.874 3.874 4.136 -0.262 RESID 57 (K): C 175.686 175.686 176.559 -0.873 RESID 57 (K): CA 57.961 57.961 57.463 0.498 RESID 57 (K): CB 33.020 33.020 31.976 1.044 RESID 57 (K): H 5.816 5.816 8.275 -2.459 RESID 58 (V): N 121.332 121.332 118.330 3.002 RESID 58 (V): HA 3.707 3.707 3.708 -0.001 RESID 58 (V): C 177.397 177.397 176.892 0.505 RESID 58 (V): CA 64.958 64.958 64.903 0.055 RESID 58 (V): CB 32.436 32.436 32.615 -0.179 RESID 58 (V): H 8.883 8.883 7.337 1.546 RESID 59 (C): N 117.752 117.752 116.754 0.998 RESID 59 (C): HA 5.061 5.061 4.702 0.359 RESID 59 (C): C 176.795 176.795 174.654 2.141 RESID 59 (C): CA 58.867 58.867 58.780 0.087 RESID 59 (C): CB 34.255 34.255 29.995 4.260 RESID 59 (C): H 8.310 8.310 8.176 0.134 RESID 60 (G): N 113.490 113.490 110.589 2.901 RESID 60 (G): C 173.110 173.110 172.631 0.479 RESID 60 (G): CA 46.355 46.355 45.161 1.194 RESID 60 (G): H 8.078 8.078 7.741 0.337 RESID 61 (A): N 124.940 124.940 122.439 2.501 RESID 61 (A): HA 4.518 4.518 4.605 -0.087 RESID 61 (A): C 175.724 175.724 174.804 0.920 RESID 61 (A): CA 52.117 52.117 52.005 0.112 RESID 61 (A): CB 21.167 21.167 20.724 0.443 RESID 61 (A): H 8.516 8.516 7.610 0.906 RESID 62 (Q): N 118.486 118.486 119.334 -0.848 RESID 62 (Q): HA 4.183 4.183 4.592 -0.409 RESID 62 (Q): C 174.915 174.915 174.384 0.531 RESID 62 (Q): CA 57.632 57.632 54.909 2.723 RESID 62 (Q): CB 29.728 29.728 30.999 -1.271 RESID 62 (Q): H 8.492 8.492 8.693 -0.201 RESID 63 (A): N 129.224 129.224 127.496 1.728 RESID 63 (A): HA 4.926 4.926 5.088 -0.162 RESID 63 (A): C 175.197 175.197 175.289 -0.092 RESID 63 (A): CA 50.306 50.306 50.157 0.148 RESID 63 (A): CB 21.744 21.744 22.632 -0.888 RESID 63 (A): H 8.863 8.863 9.375 -0.512 RESID 64 (L): N 121.213 121.213 122.726 -1.513 RESID 64 (L): HA 5.210 5.210 4.871 0.339 RESID 64 (L): C 177.322 177.322 176.404 0.918 RESID 64 (L): CA 53.928 53.928 53.457 0.471 RESID 64 (L): CB 44.874 44.874 43.998 0.876 RESID 64 (L): H 8.137 8.137 9.119 -0.982 RESID 65 (L): N 123.951 123.951 126.495 -2.544 RESID 65 (L): HA 3.655 3.655 4.141 -0.486 RESID 65 (L): C 177.058 177.058 175.931 1.127 RESID 65 (L): CA 55.739 55.739 54.387 1.352 RESID 65 (L): CB 43.145 43.145 41.666 1.479 RESID 65 (L): H 7.619 7.619 8.651 -1.032 RESID 66 (V): N 127.050 127.050 123.433 3.617 RESID 66 (V): HA 3.928 3.928 4.295 -0.367 RESID 66 (V): C 175.536 175.536 174.937 0.599 RESID 66 (V): CA 62.735 62.735 60.680 2.055 RESID 66 (V): CB 32.280 32.280 32.814 -0.534 RESID 66 (V): H 8.392 8.392 8.408 -0.016 RESID 67 (D): N 125.550 125.550 125.706 -0.156 RESID 67 (D): HA 4.626 4.626 4.231 0.395 RESID 67 (D): C 176.269 176.269 175.510 0.759 RESID 67 (D): CA 53.928 53.928 55.359 -1.431 RESID 67 (D): CB 41.663 41.663 40.782 0.880 RESID 67 (D): H 8.278 8.278 8.864 -0.586 RESID 68 (G): N 109.554 109.554 108.784 0.770 RESID 68 (G): C 173.806 173.806 172.792 1.014 RESID 68 (G): CA 45.532 45.532 45.326 0.206 RESID 68 (G): H 8.303 8.303 8.000 0.303 RESID 69 (D): N 120.592 120.592 120.428 0.164 RESID 69 (D): HA 4.702 4.702 4.436 0.266 RESID 69 (D): C 176.476 176.476 175.634 0.842 RESID 69 (D): CA 54.175 54.175 54.860 -0.685 RESID 69 (D): CB 41.499 41.499 40.219 1.280 RESID 69 (D): H 8.276 8.276 8.411 -0.135 RESID 70 (G): N 108.866 108.866 104.445 4.421 RESID 70 (G): C 172.001 172.001 171.702 0.299 RESID 70 (G): CA 44.791 44.791 44.928 -0.137 RESID 70 (G): H 8.175 8.175 8.004 0.171 RESID 71 (P): HA 4.423 4.423 4.910 -0.487 RESID 71 (P): C 177.171 177.171 177.161 0.010 RESID 71 (P): CA 63.312 63.312 62.516 0.796 RESID 71 (P): CB 32.197 32.197 32.739 -0.542 RESID 72 (E): N 120.852 120.852 123.322 -2.470 RESID 72 (E): HA 4.256 4.256 3.973 0.283 RESID 72 (E): C 176.494 176.494 177.922 -1.428 RESID 72 (E): CA 56.727 56.727 59.900 -3.172 RESID 72 (E): CB 30.386 30.386 29.918 0.468 RESID 72 (E): H 8.466 8.466 8.855 -0.389 RESID 73 (E): N 122.189 122.189 117.093 5.096 RESID 73 (E): HA 1.984 1.984 4.367 -2.383 RESID 73 (E): C 176.043 176.043 176.291 -0.248 RESID 73 (E): CA 56.644 56.644 55.973 0.671 RESID 73 (E): CB 30.386 30.386 29.516 0.870 RESID 73 (E): H 8.292 8.292 8.137 0.155 RESID 74 (K): N 123.989 123.989 119.524 4.465 RESID 74 (K): HA 4.369 4.369 4.333 0.036 RESID 74 (K): C 175.423 175.423 175.994 -0.571 RESID 74 (K): CA 56.397 56.397 57.155 -0.758 RESID 74 (K): CB 32.938 32.938 32.967 -0.029 RESID 74 (K): H 8.309 8.309 8.160 0.149 N HA C CA CB H RESID 30 (V): 1.169 0.149 -1.231 -0.007 0.969 0.353 RESID 31 (E): -2.518 -0.163 -1.553 0.292 1.110 -0.345 RESID 32 (Y): -2.690 -0.126 0.422 0.902 1.151 -0.726 RESID 33 (A): -4.841 0.461 1.406 1.015 1.512 -0.537 RESID 34 (C): 1.864 0.487 0.164 0.336 2.477 -0.075 RESID 35 (E): 1.878 0.057 -0.053 0.476 0.717 0.087 RESID 36 (K): 3.885 -0.127 -0.393 0.100 -0.057 1.399 RESID 37 (G): 0.222 ----- 0.402 0.187 ----- 0.212 RESID 38 (H): 1.707 0.030 0.201 1.296 -0.976 -0.352 RESID 39 (R): -1.357 0.165 -0.084 -0.226 0.781 -0.381 RESID 40 (F): 0.389 0.021 -1.263 0.033 -2.128 -0.314 RESID 41 (E): -2.469 -0.215 1.082 -0.374 0.744 -0.295 RESID 42 (M): 1.408 0.167 0.471 -1.690 -1.747 -0.096 RESID 43 (P): ----- 0.389 0.347 -1.195 -0.429 ----- RESID 44 (F): -3.769 0.067 0.729 -0.065 -0.959 -0.983 RESID 45 (S): -0.416 -0.086 0.379 0.644 -0.156 -0.106 RESID 46 (V): 0.775 -0.186 0.184 -0.165 0.074 -0.593 RESID 47 (E): 1.073 -0.175 0.864 1.877 0.432 0.078 RESID 48 (A): -0.417 -0.254 0.309 1.273 -0.394 0.301 RESID 49 (E): -2.038 0.022 0.060 0.752 2.099 -0.559 RESID 50 (I): 0.498 0.168 -0.159 0.891 2.056 0.464 RESID 52 (P): ----- 0.251 -0.016 0.086 0.015 ----- RESID 53 (E): 0.749 0.783 -0.431 -0.828 1.958 -0.232 RESID 54 (W): 0.855 -0.533 -0.203 0.065 -0.347 -0.167 RESID 55 (E): 2.199 -0.244 0.326 -0.438 -0.185 -0.793 RESID 56 (C): 0.249 -0.294 2.384 2.434 3.586 0.411 RESID 57 (K): 2.569 -0.262 -0.873 0.498 1.044 -2.459 RESID 58 (V): 3.002 -0.001 0.505 0.055 -0.179 1.546 RESID 59 (C): 0.998 0.359 2.141 0.087 4.260 0.134 RESID 60 (G): 2.901 ----- 0.479 1.194 ----- 0.337 RESID 61 (A): 2.501 -0.087 0.920 0.112 0.443 0.906 RESID 62 (Q): -0.848 -0.409 0.531 2.723 -1.271 -0.201 RESID 63 (A): 1.728 -0.162 -0.092 0.148 -0.888 -0.512 RESID 64 (L): -1.513 0.339 0.918 0.471 0.876 -0.982 RESID 65 (L): -2.544 -0.486 1.127 1.352 1.479 -1.032 RESID 66 (V): 3.617 -0.367 0.599 2.055 -0.534 -0.016 RESID 67 (D): -0.156 0.395 0.759 -1.431 0.880 -0.586 RESID 68 (G): 0.770 ----- 1.014 0.206 ----- 0.303 RESID 69 (D): 0.164 0.266 0.842 -0.685 1.280 -0.135 RESID 70 (G): 4.421 ----- 0.299 -0.137 ----- 0.171 RESID 71 (P): ----- -0.487 0.010 0.796 -0.542 ----- RESID 72 (E): -2.470 0.283 -1.428 -3.172 0.468 -0.389 RESID 73 (E): 5.096 -2.383 -0.248 0.671 0.870 0.155 RESID 74 (K): 4.465 0.036 -0.571 -0.758 -0.029 0.149 DATA CS_STAT_INFO N RMS: 2.352 ppm Count: 42 Average Difference: -0.591 +/- 2.304 ppm DATA CS_STAT_INFO HA RMS: 0.459 ppm Count: 48 Average Difference: 0.014 +/- 0.464 ppm DATA CS_STAT_INFO C RMS: 0.855 ppm Count: 45 Average Difference: -0.278 +/- 0.818 ppm DATA CS_STAT_INFO CA RMS: 1.076 ppm Count: 45 Average Difference: -0.273 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 1.395 ppm Count: 41 Average Difference: -0.466 +/- 1.331 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 42 Average Difference: 0.126 +/- 0.670 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 29 (A): N 125.100 125.100 123.525 1.575 RESID 29 (A): HA 4.817 4.817 4.643 0.174 RESID 29 (A): C 176.438 176.438 174.927 1.511 RESID 29 (A): CA 51.870 51.870 51.053 0.817 RESID 29 (A): CB 20.920 20.920 22.349 -1.429 RESID 29 (A): H 8.267 8.267 7.896 0.371 RESID 30 (V): N 118.800 118.800 117.752 1.048 RESID 30 (V): HA 4.350 4.350 4.424 -0.074 RESID 30 (V): C 173.844 173.844 174.378 -0.534 RESID 30 (V): CA 60.842 60.842 60.110 0.732 RESID 30 (V): CB 33.926 33.926 33.527 0.399 RESID 30 (V): H 8.363 8.363 8.107 0.256 RESID 31 (E): N 122.726 122.726 124.714 -1.988 RESID 31 (E): HA 5.020 5.020 5.104 -0.084 RESID 31 (E): C 173.712 173.712 175.193 -1.481 RESID 31 (E): CA 54.916 54.916 54.610 0.306 RESID 31 (E): CB 33.679 33.679 33.059 0.620 RESID 31 (E): H 8.278 8.278 8.581 -0.303 RESID 32 (Y): N 120.248 120.248 122.389 -2.141 RESID 32 (Y): HA 4.731 4.731 4.789 -0.058 RESID 32 (Y): C 174.389 174.389 173.587 0.802 RESID 32 (Y): CA 57.056 57.056 56.294 0.762 RESID 32 (Y): CB 43.063 43.063 42.631 0.432 RESID 32 (Y): H 8.243 8.243 9.044 -0.801 RESID 33 (A): N 119.054 119.054 123.838 -4.784 RESID 33 (A): HA 5.734 5.734 5.026 0.708 RESID 33 (A): C 177.886 177.886 175.543 2.343 RESID 33 (A): CA 50.635 50.635 50.252 0.383 RESID 33 (A): CB 22.649 22.649 21.164 1.485 RESID 33 (A): H 8.613 8.613 9.152 -0.539 RESID 34 (C): N 124.578 124.578 124.264 0.314 RESID 34 (C): HA 5.558 5.558 4.798 0.760 RESID 34 (C): C 177.472 177.472 176.207 1.265 RESID 34 (C): CA 56.727 56.727 57.459 -0.732 RESID 34 (C): CB 32.362 32.362 30.297 2.065 RESID 34 (C): H 9.090 9.090 8.629 0.461 RESID 35 (E): N 121.981 121.981 123.226 -1.245 RESID 35 (E): HA 4.202 4.202 4.119 0.083 RESID 35 (E): C 177.190 177.190 176.752 0.438 RESID 35 (E): CA 59.031 59.031 58.835 0.196 RESID 35 (E): CB 29.893 29.893 29.283 0.610 RESID 35 (E): H 8.865 8.865 9.191 -0.326 RESID 36 (K): N 121.258 121.258 117.730 3.528 RESID 36 (K): HA 4.273 4.273 4.178 0.095 RESID 36 (K): C 176.551 176.551 177.247 -0.696 RESID 36 (K): CA 55.986 55.986 55.794 0.192 RESID 36 (K): CB 32.115 32.115 31.613 0.502 RESID 36 (K): H 9.341 9.341 7.912 1.429 RESID 37 (G): N 107.582 107.582 107.117 0.465 RESID 37 (G): C 174.746 174.746 173.876 0.870 RESID 37 (G): CA 45.367 45.367 45.214 0.153 RESID 37 (G): H 7.902 7.902 7.932 -0.030 RESID 38 (H): N 122.025 122.025 120.220 1.805 RESID 38 (H): HA 4.905 4.905 4.797 0.108 RESID 38 (H): C 174.351 174.351 174.306 0.045 RESID 38 (H): CA 56.644 56.644 54.408 2.236 RESID 38 (H): CB 30.880 30.880 31.086 -0.206 RESID 38 (H): H 7.812 7.812 8.143 -0.331 RESID 39 (R): N 122.401 122.401 124.507 -2.106 RESID 39 (R): HA 5.717 5.717 5.378 0.339 RESID 39 (R): C 175.573 175.573 175.692 -0.119 RESID 39 (R): CA 54.863 54.863 55.371 -0.508 RESID 39 (R): CB 33.597 33.597 32.602 0.995 RESID 39 (R): H 8.473 8.473 8.870 -0.397 RESID 40 (F): N 119.867 119.867 118.264 1.603 RESID 40 (F): HA 5.104 5.104 5.007 0.097 RESID 40 (F): C 171.945 171.945 173.400 -1.455 RESID 40 (F): CA 55.903 55.903 56.227 -0.324 RESID 40 (F): CB 40.346 40.346 41.628 -1.282 RESID 40 (F): H 8.531 8.531 8.857 -0.326 RESID 41 (E): N 118.749 118.749 122.209 -3.460 RESID 41 (E): HA 5.361 5.361 5.353 0.008 RESID 41 (E): C 176.532 176.532 175.888 0.644 RESID 41 (E): CA 54.175 54.175 55.099 -0.924 RESID 41 (E): CB 33.103 33.103 32.032 1.071 RESID 41 (E): H 8.478 8.478 8.712 -0.234 RESID 42 (M): N 121.000 121.000 120.510 0.490 RESID 42 (M): HA 5.148 5.148 4.979 0.169 RESID 42 (M): C 173.862 173.862 173.499 0.363 RESID 42 (M): CA 51.047 51.047 52.628 -1.581 RESID 42 (M): CB 34.914 34.914 36.445 -1.531 RESID 42 (M): H 8.926 8.926 9.020 -0.094 RESID 43 (P): HA 4.978 4.978 4.680 0.298 RESID 43 (P): C 176.006 176.006 175.304 0.702 RESID 43 (P): CA 61.739 61.739 62.997 -1.258 RESID 43 (P): CB 31.292 31.292 31.771 -0.479 RESID 44 (F): N 119.990 119.990 123.504 -3.514 RESID 44 (F): HA 4.786 4.786 4.746 0.040 RESID 44 (F): C 175.216 175.216 174.581 0.635 RESID 44 (F): CA 56.480 56.480 56.630 -0.150 RESID 44 (F): CB 42.404 42.404 43.016 -0.612 RESID 44 (F): H 8.135 8.135 8.053 0.082 RESID 45 (S): N 116.512 116.512 117.039 -0.527 RESID 45 (S): HA 4.596 4.596 4.696 -0.100 RESID 45 (S): C 175.742 175.742 175.003 0.739 RESID 45 (S): CA 58.044 58.044 57.662 0.382 RESID 45 (S): CB 63.970 63.970 64.243 -0.273 RESID 45 (S): H 8.483 8.483 8.706 -0.223 RESID 46 (V): N 120.000 120.000 125.033 -5.033 RESID 46 (V): HA 4.054 4.054 3.930 0.124 RESID 46 (V): C 176.400 176.400 176.137 0.263 RESID 46 (V): CA 63.888 63.888 64.034 -0.146 RESID 46 (V): CB 31.950 31.950 31.982 -0.032 RESID 46 (V): H 8.220 8.220 9.073 -0.853 RESID 47 (E): N 120.013 120.013 118.297 1.716 RESID 47 (E): HA 4.247 4.247 4.437 -0.190 RESID 47 (E): C 176.006 176.006 175.323 0.683 RESID 47 (E): CA 56.974 56.974 55.223 1.751 RESID 47 (E): CB 29.481 29.481 29.519 -0.038 RESID 47 (E): H 8.401 8.401 8.484 -0.083 RESID 48 (A): N 122.458 122.458 122.541 -0.083 RESID 48 (A): HA 4.353 4.353 4.589 -0.236 RESID 48 (A): C 176.870 176.870 176.592 0.278 RESID 48 (A): CA 52.199 52.199 50.895 1.304 RESID 48 (A): CB 20.591 20.591 20.544 0.047 RESID 48 (A): H 7.542 7.542 7.309 0.233 RESID 49 (E): N 119.217 119.217 123.036 -3.819 RESID 49 (E): HA 4.268 4.268 4.209 0.059 RESID 49 (E): C 175.761 175.761 175.537 0.224 RESID 49 (E): CA 55.903 55.903 55.928 -0.025 RESID 49 (E): CB 30.140 30.140 28.649 1.491 RESID 49 (E): H 8.061 8.061 8.585 -0.524 RESID 50 (I): N 126.270 126.270 125.883 0.387 RESID 50 (I): HA 3.908 3.908 3.796 0.112 RESID 50 (I): C 174.483 174.483 174.413 0.070 RESID 50 (I): CA 58.126 58.126 57.276 0.850 RESID 50 (I): CB 38.371 38.371 36.215 2.155 RESID 50 (I): H 8.152 8.152 7.585 0.567 RESID 52 (P): HA 4.554 4.554 4.408 0.146 RESID 52 (P): C 175.742 175.742 175.750 -0.008 RESID 52 (P): CA 64.490 64.490 64.040 0.450 RESID 52 (P): CB 32.330 32.330 31.917 0.413 RESID 53 (E): N 114.593 114.593 113.269 1.324 RESID 53 (E): HA 5.682 5.682 5.120 0.562 RESID 53 (E): C 173.844 173.844 174.945 -1.101 RESID 53 (E): CA 53.906 53.906 54.928 -1.022 RESID 53 (E): CB 34.008 34.008 32.987 1.020 RESID 53 (E): H 7.387 7.387 7.675 -0.288 RESID 54 (W): N 122.688 122.688 123.760 -1.072 RESID 54 (W): HA 4.301 4.301 4.841 -0.540 RESID 54 (W): C 174.013 174.013 174.542 -0.529 RESID 54 (W): CA 56.397 56.397 56.598 -0.201 RESID 54 (W): CB 32.444 32.444 33.679 -1.235 RESID 54 (W): H 9.030 9.030 9.328 -0.298 RESID 55 (E): N 125.661 125.661 123.459 2.202 RESID 55 (E): HA 4.063 4.063 4.398 -0.335 RESID 55 (E): C 175.893 175.893 175.762 0.131 RESID 55 (E): CA 57.056 57.056 57.151 -0.095 RESID 55 (E): CB 30.386 30.386 30.400 -0.014 RESID 55 (E): H 7.143 7.143 8.122 -0.979 RESID 56 (C): N 126.844 126.844 127.955 -1.111 RESID 56 (C): HA 4.300 4.300 4.456 -0.156 RESID 56 (C): C 177.998 177.998 174.940 3.058 RESID 56 (C): CA 60.925 60.925 58.853 2.072 RESID 56 (C): CB 30.304 30.304 27.198 3.106 RESID 56 (C): H 9.476 9.476 9.136 0.340 RESID 57 (K): N 130.306 130.306 127.148 3.158 RESID 57 (K): HA 3.874 3.874 4.145 -0.271 RESID 57 (K): C 175.686 175.686 176.932 -1.246 RESID 57 (K): CA 57.961 57.961 57.525 0.436 RESID 57 (K): CB 33.020 33.020 32.083 0.937 RESID 57 (K): H 5.816 5.816 8.408 -2.592 RESID 58 (V): N 121.332 121.332 118.648 2.684 RESID 58 (V): HA 3.707 3.707 3.708 -0.001 RESID 58 (V): C 177.397 177.397 177.068 0.329 RESID 58 (V): CA 64.958 64.958 64.996 -0.038 RESID 58 (V): CB 32.436 32.436 32.475 -0.039 RESID 58 (V): H 8.883 8.883 7.342 1.541 RESID 59 (C): N 117.752 117.752 116.433 1.319 RESID 59 (C): HA 5.061 5.061 4.768 0.293 RESID 59 (C): C 176.795 176.795 174.784 2.011 RESID 59 (C): CA 58.867 58.867 59.002 -0.135 RESID 59 (C): CB 34.255 34.255 29.856 4.399 RESID 59 (C): H 8.310 8.310 8.212 0.098 RESID 60 (G): N 113.490 113.490 110.118 3.372 RESID 60 (G): C 173.110 173.110 172.777 0.333 RESID 60 (G): CA 46.355 46.355 44.982 1.373 RESID 60 (G): H 8.078 8.078 7.907 0.171 RESID 61 (A): N 124.940 124.940 121.750 3.190 RESID 61 (A): HA 4.518 4.518 4.690 -0.172 RESID 61 (A): C 175.724 175.724 175.038 0.686 RESID 61 (A): CA 52.117 52.117 51.370 0.747 RESID 61 (A): CB 21.167 21.167 21.489 -0.322 RESID 61 (A): H 8.516 8.516 7.375 1.141 RESID 62 (Q): N 118.486 118.486 120.089 -1.603 RESID 62 (Q): HA 4.183 4.183 4.780 -0.597 RESID 62 (Q): C 174.915 174.915 175.034 -0.119 RESID 62 (Q): CA 57.632 57.632 54.875 2.757 RESID 62 (Q): CB 29.728 29.728 29.681 0.047 RESID 62 (Q): H 8.492 8.492 8.683 -0.191 RESID 63 (A): N 129.224 129.224 129.750 -0.526 RESID 63 (A): HA 4.926 4.926 4.642 0.284 RESID 63 (A): C 175.197 175.197 175.977 -0.780 RESID 63 (A): CA 50.306 50.306 51.431 -1.125 RESID 63 (A): CB 21.744 21.744 21.100 0.644 RESID 63 (A): H 8.863 8.863 9.241 -0.378 RESID 64 (L): N 121.213 121.213 124.107 -2.894 RESID 64 (L): HA 5.210 5.210 4.846 0.364 RESID 64 (L): C 177.322 177.322 176.854 0.468 RESID 64 (L): CA 53.928 53.928 53.500 0.428 RESID 64 (L): CB 44.874 44.874 43.276 1.597 RESID 64 (L): H 8.137 8.137 8.554 -0.417 RESID 65 (L): N 123.951 123.951 126.178 -2.227 RESID 65 (L): HA 3.655 3.655 3.860 -0.205 RESID 65 (L): C 177.058 177.058 175.963 1.095 RESID 65 (L): CA 55.739 55.739 54.940 0.799 RESID 65 (L): CB 43.145 43.145 41.658 1.487 RESID 65 (L): H 7.619 7.619 8.575 -0.956 RESID 66 (V): N 127.050 127.050 123.459 3.591 RESID 66 (V): HA 3.928 3.928 4.295 -0.367 RESID 66 (V): C 175.536 175.536 175.056 0.480 RESID 66 (V): CA 62.735 62.735 60.413 2.322 RESID 66 (V): CB 32.280 32.280 32.814 -0.534 RESID 66 (V): H 8.392 8.392 8.439 -0.047 RESID 67 (D): N 125.550 125.550 122.978 2.572 RESID 67 (D): HA 4.626 4.626 4.223 0.403 RESID 67 (D): C 176.269 176.269 175.550 0.719 RESID 67 (D): CA 53.928 53.928 55.408 -1.480 RESID 67 (D): CB 41.663 41.663 40.308 1.355 RESID 67 (D): H 8.278 8.278 8.852 -0.574 RESID 68 (G): N 109.554 109.554 106.838 2.716 RESID 68 (G): C 173.806 173.806 173.797 0.009 RESID 68 (G): CA 45.532 45.532 45.270 0.262 RESID 68 (G): H 8.303 8.303 7.929 0.374 RESID 69 (D): N 120.592 120.592 120.021 0.571 RESID 69 (D): HA 4.702 4.702 4.397 0.305 RESID 69 (D): C 176.476 176.476 176.540 -0.064 RESID 69 (D): CA 54.175 54.175 56.948 -2.773 RESID 69 (D): CB 41.499 41.499 39.748 1.751 RESID 69 (D): H 8.276 8.276 8.341 -0.065 RESID 70 (G): N 108.866 108.866 106.700 2.166 RESID 70 (G): C 172.001 172.001 172.032 -0.031 RESID 70 (G): CA 44.791 44.791 45.615 -0.824 RESID 70 (G): H 8.175 8.175 8.278 -0.103 RESID 71 (P): HA 4.423 4.423 4.552 -0.129 RESID 71 (P): C 177.171 177.171 175.428 1.743 RESID 71 (P): CA 63.312 63.312 62.488 0.824 RESID 71 (P): CB 32.197 32.197 32.708 -0.511 RESID 72 (E): N 120.852 120.852 120.659 0.193 RESID 72 (E): HA 4.256 4.256 4.356 -0.100 RESID 72 (E): C 176.494 176.494 175.554 0.940 RESID 72 (E): CA 56.727 56.727 55.026 1.701 RESID 72 (E): CB 30.386 30.386 30.261 0.125 RESID 72 (E): H 8.466 8.466 8.496 -0.030 RESID 73 (E): N 122.189 122.189 124.800 -2.611 RESID 73 (E): HA 1.984 1.984 3.973 -1.989 RESID 73 (E): C 176.043 176.043 175.134 0.909 RESID 73 (E): CA 56.644 56.644 57.458 -0.814 RESID 73 (E): CB 30.386 30.386 28.475 1.911 RESID 73 (E): H 8.292 8.292 9.188 -0.896 RESID 74 (K): N 123.989 123.989 121.028 2.961 RESID 74 (K): HA 4.369 4.369 4.364 0.005 RESID 74 (K): C 175.423 175.423 175.860 -0.437 RESID 74 (K): CA 56.397 56.397 56.614 -0.217 RESID 74 (K): CB 32.938 32.938 33.611 -0.673 RESID 74 (K): H 8.309 8.309 8.642 -0.333 N HA C CA CB H RESID 30 (V): 1.048 -0.074 -0.534 0.732 0.399 0.256 RESID 31 (E): -1.988 -0.084 -1.481 0.306 0.620 -0.303 RESID 32 (Y): -2.141 -0.058 0.802 0.762 0.432 -0.801 RESID 33 (A): -4.784 0.708 2.343 0.383 1.485 -0.539 RESID 34 (C): 0.314 0.760 1.265 -0.732 2.065 0.461 RESID 35 (E): -1.245 0.083 0.438 0.196 0.610 -0.326 RESID 36 (K): 3.528 0.095 -0.696 0.192 0.502 1.429 RESID 37 (G): 0.465 ----- 0.870 0.153 ----- -0.030 RESID 38 (H): 1.805 0.108 0.045 2.236 -0.206 -0.331 RESID 39 (R): -2.106 0.339 -0.119 -0.508 0.995 -0.397 RESID 40 (F): 1.603 0.097 -1.455 -0.324 -1.282 -0.326 RESID 41 (E): -3.460 0.008 0.644 -0.924 1.071 -0.234 RESID 42 (M): 0.490 0.169 0.363 -1.581 -1.531 -0.094 RESID 43 (P): ----- 0.298 0.702 -1.258 -0.479 ----- RESID 44 (F): -3.514 0.040 0.635 -0.150 -0.612 0.082 RESID 45 (S): -0.527 -0.100 0.739 0.382 -0.273 -0.223 RESID 46 (V): -5.033 0.124 0.263 -0.146 -0.032 -0.853 RESID 47 (E): 1.716 -0.190 0.683 1.751 -0.038 -0.083 RESID 48 (A): -0.083 -0.236 0.278 1.304 0.047 0.233 RESID 49 (E): -3.819 0.059 0.224 -0.025 1.491 -0.524 RESID 50 (I): 0.387 0.112 0.070 0.850 2.155 0.567 RESID 52 (P): ----- 0.146 -0.008 0.450 0.413 ----- RESID 53 (E): 1.324 0.562 -1.101 -1.022 1.020 -0.288 RESID 54 (W): -1.072 -0.540 -0.529 -0.201 -1.235 -0.298 RESID 55 (E): 2.202 -0.335 0.131 -0.095 -0.014 -0.979 RESID 56 (C): -1.111 -0.156 3.058 2.072 3.106 0.340 RESID 57 (K): 3.158 -0.271 -1.246 0.436 0.937 -2.592 RESID 58 (V): 2.684 -0.001 0.329 -0.038 -0.039 1.541 RESID 59 (C): 1.319 0.293 2.011 -0.135 4.399 0.098 RESID 60 (G): 3.372 ----- 0.333 1.373 ----- 0.171 RESID 61 (A): 3.190 -0.172 0.686 0.747 -0.322 1.141 RESID 62 (Q): -1.603 -0.597 -0.119 2.757 0.047 -0.191 RESID 63 (A): -0.526 0.284 -0.780 -1.125 0.644 -0.378 RESID 64 (L): -2.894 0.364 0.468 0.428 1.597 -0.417 RESID 65 (L): -2.227 -0.205 1.095 0.799 1.487 -0.956 RESID 66 (V): 3.591 -0.367 0.480 2.322 -0.534 -0.047 RESID 67 (D): 2.572 0.403 0.719 -1.480 1.355 -0.574 RESID 68 (G): 2.716 ----- 0.009 0.262 ----- 0.374 RESID 69 (D): 0.571 0.305 -0.064 -2.773 1.751 -0.065 RESID 70 (G): 2.166 ----- -0.031 -0.824 ----- -0.103 RESID 71 (P): ----- -0.129 1.743 0.824 -0.511 ----- RESID 72 (E): 0.193 -0.100 0.940 1.701 0.125 -0.030 RESID 73 (E): -2.611 -1.989 0.909 -0.814 1.911 -0.896 RESID 74 (K): 2.961 0.005 -0.437 -0.217 -0.673 -0.333 DATA CS_STAT_INFO N RMS: 2.393 ppm Count: 42 Average Difference: -0.100 +/- 2.420 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 48 Average Difference: -0.021 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 0.984 ppm Count: 45 Average Difference: -0.360 +/- 0.927 ppm DATA CS_STAT_INFO CA RMS: 1.124 ppm Count: 45 Average Difference: -0.219 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 1.316 ppm Count: 41 Average Difference: -0.523 +/- 1.223 ppm DATA CS_STAT_INFO HN RMS: 0.687 ppm Count: 42 Average Difference: 0.146 +/- 0.679 ppm