For BMRB entry 19881: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.485 109.485 108.657 0.828 RESID 2 (G): C 174.370 174.370 175.166 -0.796 RESID 2 (G): CA 46.411 46.411 45.261 1.151 RESID 2 (G): H 8.713 8.713 8.693 0.020 RESID 3 (G): N 108.308 108.308 106.339 1.969 RESID 3 (G): C 173.840 173.840 173.584 0.256 RESID 3 (G): CA 45.276 45.276 44.800 0.476 RESID 3 (G): H 8.326 8.326 8.177 0.149 RESID 4 (I): N 120.682 120.682 121.753 -1.071 RESID 4 (I): HA 4.330 4.330 4.509 -0.179 RESID 4 (I): CA 60.610 60.610 60.711 -0.101 RESID 4 (I): CB 39.100 39.100 38.415 0.685 RESID 4 (I): H 7.605 7.605 7.764 -0.159 RESID 5 (S): N 121.157 121.157 125.102 -3.945 RESID 5 (S): HA 4.676 4.676 4.648 0.028 RESID 5 (S): C 175.720 175.720 174.597 1.123 RESID 5 (S): CA 57.000 57.000 59.838 -2.838 RESID 5 (S): CB 65.760 65.760 64.121 1.639 RESID 5 (S): H 8.167 8.167 8.766 -0.599 RESID 6 (I): N 123.227 123.227 120.974 2.253 RESID 6 (I): HA 3.771 3.771 4.161 -0.390 RESID 6 (I): C 176.660 176.660 176.742 -0.082 RESID 6 (I): CA 63.890 63.890 62.007 1.883 RESID 6 (I): CB 37.173 37.173 38.167 -0.994 RESID 6 (I): H 9.080 9.080 8.346 0.734 RESID 7 (W): N 119.286 119.286 120.853 -1.567 RESID 7 (W): HA 4.365 4.365 4.235 0.130 RESID 7 (W): C 177.800 177.800 178.317 -0.517 RESID 7 (W): CA 59.411 59.411 61.547 -2.136 RESID 7 (W): CB 29.263 29.263 29.099 0.164 RESID 7 (W): H 7.536 7.536 8.095 -0.559 RESID 8 (Q): N 117.821 117.821 117.980 -0.159 RESID 8 (Q): HA 3.732 3.732 4.109 -0.377 RESID 8 (Q): C 177.765 177.765 178.390 -0.625 RESID 8 (Q): CA 59.367 59.367 59.778 -0.411 RESID 8 (Q): CB 28.094 28.094 27.649 0.445 RESID 8 (Q): H 7.132 7.132 8.732 -1.600 RESID 9 (L): N 118.175 118.175 119.781 -1.606 RESID 9 (L): HA 3.916 3.916 4.079 -0.163 RESID 9 (L): C 178.096 178.096 179.207 -1.111 RESID 9 (L): CA 58.057 58.057 57.995 0.062 RESID 9 (L): CB 41.803 41.803 40.763 1.040 RESID 9 (L): H 7.680 7.680 8.251 -0.571 RESID 10 (L): N 118.370 118.370 120.654 -2.284 RESID 10 (L): HA 3.954 3.954 3.878 0.076 RESID 10 (L): C 177.930 177.930 179.272 -1.342 RESID 10 (L): CA 58.215 58.215 58.477 -0.262 RESID 10 (L): CB 41.770 41.770 41.772 -0.002 RESID 10 (L): H 8.182 8.182 8.215 -0.033 RESID 11 (I): N 117.907 117.907 119.635 -1.728 RESID 11 (I): HA 3.616 3.616 3.731 -0.115 RESID 11 (I): C 177.370 177.370 178.041 -0.671 RESID 11 (I): CA 65.245 65.245 65.753 -0.508 RESID 11 (I): CB 37.290 37.290 37.906 -0.616 RESID 11 (I): H 7.676 7.676 7.871 -0.195 RESID 12 (I): N 118.851 118.851 120.403 -1.552 RESID 12 (I): HA 3.525 3.525 3.593 -0.068 RESID 12 (I): C 176.908 176.908 177.828 -0.920 RESID 12 (I): CA 65.463 65.463 65.842 -0.379 RESID 12 (I): CB 37.450 37.450 37.582 -0.132 RESID 12 (I): H 7.756 7.756 8.373 -0.617 RESID 13 (A): N 121.114 121.114 122.651 -1.537 RESID 13 (A): HA 3.822 3.822 4.043 -0.221 RESID 13 (A): C 178.605 178.605 179.694 -1.089 RESID 13 (A): CA 55.753 55.753 55.443 0.310 RESID 13 (A): CB 17.799 17.799 18.114 -0.315 RESID 13 (A): H 8.367 8.367 8.683 -0.316 RESID 14 (V): N 116.560 116.560 119.754 -3.194 RESID 14 (V): HA 3.418 3.418 3.685 -0.267 RESID 14 (V): C 177.236 177.236 177.966 -0.730 RESID 14 (V): CA 67.304 67.304 66.504 0.799 RESID 14 (V): CB 31.360 31.360 31.579 -0.219 RESID 14 (V): H 8.164 8.164 8.072 0.092 RESID 15 (I): N 119.573 119.573 120.196 -0.623 RESID 15 (I): HA 3.517 3.517 3.714 -0.197 RESID 15 (I): C 177.490 177.490 178.151 -0.661 RESID 15 (I): CA 65.828 65.828 65.808 0.021 RESID 15 (I): CB 37.364 37.364 37.715 -0.351 RESID 15 (I): H 8.045 8.045 8.113 -0.068 RESID 16 (V): N 118.777 118.777 120.055 -1.278 RESID 16 (V): HA 3.597 3.597 3.883 -0.286 RESID 16 (V): C 177.993 177.993 178.370 -0.377 RESID 16 (V): CA 67.680 67.680 67.203 0.478 RESID 16 (V): CB 31.240 31.240 31.192 0.048 RESID 16 (V): H 8.481 8.481 8.290 0.191 RESID 17 (V): N 120.072 120.072 119.724 0.348 RESID 17 (V): HA 3.602 3.602 3.631 -0.029 RESID 17 (V): C 178.199 178.199 178.184 0.015 RESID 17 (V): CA 67.426 67.426 66.892 0.534 RESID 17 (V): CB 31.187 31.187 31.732 -0.544 RESID 17 (V): H 8.329 8.329 8.076 0.253 RESID 18 (L): N 120.167 120.167 118.644 1.523 RESID 18 (L): HA 4.012 4.012 4.121 -0.109 RESID 18 (L): C 178.985 178.985 178.933 0.052 RESID 18 (L): CA 58.130 58.130 58.233 -0.103 RESID 18 (L): CB 42.045 42.045 41.108 0.937 RESID 18 (L): H 8.413 8.413 7.856 0.557 RESID 19 (L): N 118.603 118.603 118.638 -0.035 RESID 19 (L): HA 3.984 3.984 4.145 -0.161 RESID 19 (L): C 178.510 178.510 178.350 0.160 RESID 19 (L): CA 57.831 57.831 57.741 0.090 RESID 19 (L): CB 42.406 42.406 41.569 0.837 RESID 19 (L): H 8.420 8.420 8.289 0.131 RESID 20 (F): N 116.154 116.154 118.500 -2.346 RESID 20 (F): HA 4.508 4.508 4.371 0.137 RESID 20 (F): C 178.062 178.062 177.298 0.764 RESID 20 (F): CA 60.202 60.202 60.616 -0.414 RESID 20 (F): CB 40.126 40.126 40.153 -0.027 RESID 20 (F): H 8.451 8.451 8.395 0.056 RESID 21 (G): N 108.705 108.705 104.806 3.899 RESID 21 (G): C 173.997 173.997 174.298 -0.301 RESID 21 (G): CA 46.189 46.189 45.217 0.973 RESID 21 (G): H 8.754 8.754 8.054 0.700 RESID 22 (T): N 111.556 111.556 110.320 1.236 RESID 22 (T): HA 4.080 4.080 3.891 0.189 RESID 22 (T): CA 64.722 64.722 63.055 1.667 RESID 22 (T): CB 69.150 69.150 67.811 1.339 RESID 22 (T): H 8.190 8.190 7.932 0.258 RESID 23 (K): N 121.733 121.733 120.373 1.360 RESID 23 (K): HA 4.175 4.175 4.202 -0.027 RESID 23 (K): C 178.622 178.622 176.891 1.731 RESID 23 (K): CA 58.378 58.378 58.239 0.140 RESID 23 (K): CB 31.639 31.639 32.822 -1.183 RESID 23 (K): H 8.165 8.165 8.430 -0.265 RESID 24 (K): N 118.854 118.854 121.868 -3.014 RESID 24 (K): HA 4.246 4.246 4.206 0.040 RESID 24 (K): C 177.705 177.705 178.770 -1.065 RESID 24 (K): CA 57.026 57.026 59.350 -2.324 RESID 24 (K): CB 32.471 32.471 31.316 1.155 RESID 24 (K): H 8.144 8.144 8.317 -0.173 RESID 25 (L): N 118.583 118.583 119.160 -0.577 RESID 25 (L): HA 4.148 4.148 4.086 0.062 RESID 25 (L): C 177.815 177.815 178.958 -1.143 RESID 25 (L): CA 56.511 56.511 58.186 -1.675 RESID 25 (L): CB 41.955 41.955 40.708 1.247 RESID 25 (L): H 7.820 7.820 8.112 -0.292 RESID 26 (G): N 106.160 106.160 103.069 3.091 RESID 26 (G): C 175.013 175.013 175.252 -0.239 RESID 26 (G): CA 46.414 46.414 46.744 -0.330 RESID 26 (G): H 8.146 8.146 8.371 -0.225 RESID 27 (S): N 116.361 116.361 115.373 0.988 RESID 27 (S): HA 4.441 4.441 4.558 -0.117 RESID 27 (S): C 175.407 175.407 175.345 0.062 RESID 27 (S): CA 59.665 59.665 60.809 -1.144 RESID 27 (S): CB 63.672 63.672 64.225 -0.553 RESID 27 (S): H 8.046 8.046 7.654 0.392 RESID 28 (I): N 121.108 121.108 115.456 5.652 RESID 28 (I): HA 4.090 4.090 4.448 -0.358 RESID 28 (I): C 176.733 176.733 177.122 -0.389 RESID 28 (I): CA 62.883 62.883 62.657 0.226 RESID 28 (I): CB 38.348 38.348 38.413 -0.065 RESID 28 (I): H 7.847 7.847 8.805 -0.958 RESID 29 (G): N 109.304 109.304 109.021 0.283 RESID 29 (G): C 174.534 174.534 176.598 -2.064 RESID 29 (G): CA 46.278 46.278 47.471 -1.193 RESID 29 (G): H 8.329 8.329 8.141 0.188 RESID 30 (S): N 115.814 115.814 115.939 -0.125 RESID 30 (S): HA 4.301 4.301 4.262 0.039 RESID 30 (S): C 175.445 175.445 175.909 -0.464 RESID 30 (S): CA 60.378 60.378 61.314 -0.936 RESID 30 (S): CB 63.575 63.575 63.288 0.288 RESID 30 (S): H 8.026 8.026 8.241 -0.215 RESID 31 (D): N 122.351 122.351 120.820 1.531 RESID 31 (D): HA 4.648 4.648 4.720 -0.072 RESID 31 (D): C 177.501 177.501 178.225 -0.724 RESID 31 (D): CA 55.138 55.138 56.143 -1.005 RESID 31 (D): CB 40.847 40.847 41.382 -0.535 RESID 31 (D): H 8.261 8.261 7.748 0.513 RESID 32 (L): N 123.303 123.303 121.421 1.882 RESID 32 (L): HA 4.146 4.146 4.344 -0.198 RESID 32 (L): C 178.653 178.653 178.859 -0.206 RESID 32 (L): CA 57.539 57.539 57.497 0.042 RESID 32 (L): CB 42.175 42.175 41.406 0.769 RESID 32 (L): H 8.400 8.400 8.742 -0.342 RESID 33 (G): N 107.221 107.221 106.738 0.483 RESID 33 (G): C 175.646 175.646 175.548 0.098 RESID 33 (G): CA 47.342 47.342 47.355 -0.013 RESID 33 (G): H 8.582 8.582 8.592 -0.010 RESID 34 (A): N 123.643 123.643 123.752 -0.109 RESID 34 (A): HA 4.165 4.165 4.121 0.044 RESID 34 (A): C 180.302 180.302 179.787 0.515 RESID 34 (A): CA 54.422 54.422 54.859 -0.437 RESID 34 (A): CB 18.645 18.645 18.262 0.384 RESID 34 (A): H 8.012 8.012 7.721 0.291 RESID 35 (S): N 115.942 115.942 115.740 0.202 RESID 35 (S): HA 4.342 4.342 4.182 0.160 RESID 35 (S): C 176.430 176.430 176.893 -0.463 RESID 35 (S): CA 61.552 61.552 61.703 -0.152 RESID 35 (S): CB 63.404 63.404 63.146 0.258 RESID 35 (S): H 8.021 8.021 7.679 0.342 RESID 36 (I): N 121.829 121.829 121.832 -0.003 RESID 36 (I): HA 3.855 3.855 3.824 0.031 RESID 36 (I): C 177.310 177.310 176.974 0.336 RESID 36 (I): CA 64.467 64.467 63.423 1.044 RESID 36 (I): CB 37.790 37.790 37.593 0.197 RESID 36 (I): H 8.170 8.170 7.926 0.244 RESID 37 (K): N 120.804 120.804 121.716 -0.912 RESID 37 (K): HA 3.998 3.998 3.973 0.025 RESID 37 (K): C 178.932 178.932 179.021 -0.089 RESID 37 (K): CA 59.665 59.665 60.295 -0.631 RESID 37 (K): CB 32.400 32.400 31.765 0.635 RESID 37 (K): H 8.039 8.039 8.203 -0.164 RESID 38 (G): N 107.479 107.479 107.389 0.090 RESID 38 (G): C 176.690 176.690 176.046 0.644 RESID 38 (G): CA 46.426 46.426 46.838 -0.412 RESID 38 (G): H 8.145 8.145 8.211 -0.066 RESID 39 (F): N 122.726 122.726 123.118 -0.392 RESID 39 (F): HA 4.389 4.389 4.297 0.092 RESID 39 (F): C 176.506 176.506 177.090 -0.584 RESID 39 (F): CA 60.235 60.235 61.026 -0.791 RESID 39 (F): CB 39.354 39.354 39.495 -0.141 RESID 39 (F): H 8.078 8.078 7.965 0.113 RESID 40 (K): N 119.668 119.668 119.336 0.332 RESID 40 (K): HA 3.925 3.925 4.004 -0.079 RESID 40 (K): C 178.275 178.275 178.781 -0.506 RESID 40 (K): CA 58.940 58.940 59.951 -1.011 RESID 40 (K): CB 32.523 32.523 32.402 0.121 RESID 40 (K): H 8.192 8.192 9.067 -0.875 RESID 41 (K): N 120.878 120.878 119.391 1.487 RESID 41 (K): HA 4.109 4.109 4.019 0.090 RESID 41 (K): C 177.740 177.740 178.685 -0.945 RESID 41 (K): CA 58.105 58.105 59.403 -1.298 RESID 41 (K): CB 32.516 32.516 32.425 0.091 RESID 41 (K): H 7.997 7.997 8.286 -0.289 RESID 42 (A): N 122.719 122.719 121.677 1.042 RESID 42 (A): HA 4.213 4.213 4.071 0.142 RESID 42 (A): C 178.450 178.450 179.359 -0.909 RESID 42 (A): CA 53.586 53.586 54.813 -1.227 RESID 42 (A): CB 18.919 18.919 18.530 0.389 RESID 42 (A): H 7.900 7.900 7.716 0.184 RESID 43 (M): N 115.999 115.999 114.592 1.407 RESID 43 (M): HA 4.415 4.415 4.448 -0.033 RESID 43 (M): C 176.270 176.270 178.047 -1.777 RESID 43 (M): CA 55.488 55.488 56.407 -0.919 RESID 43 (M): CB 33.279 33.279 32.903 0.376 RESID 43 (M): H 7.757 7.757 7.770 -0.013 RESID 44 (S): N 115.396 115.396 116.911 -1.515 RESID 44 (S): HA 4.463 4.463 4.156 0.307 RESID 44 (S): C 173.950 173.950 174.904 -0.954 RESID 44 (S): CA 58.536 58.536 61.412 -2.876 RESID 44 (S): CB 64.380 64.380 63.425 0.955 RESID 44 (S): H 7.821 7.821 8.210 -0.389 RESID 45 (D): N 123.208 123.208 119.446 3.762 RESID 45 (D): HA 4.576 4.576 4.554 0.022 RESID 45 (D): C 175.990 175.990 175.487 0.503 RESID 45 (D): CA 54.264 54.264 55.179 -0.915 RESID 45 (D): CB 41.410 41.410 41.986 -0.577 RESID 45 (D): H 8.293 8.293 7.445 0.848 RESID 46 (D): N 121.430 121.430 119.356 2.074 RESID 46 (D): HA 4.542 4.542 4.300 0.242 RESID 46 (D): C 176.060 176.060 174.694 1.366 RESID 46 (D): CA 54.250 54.250 55.318 -1.067 RESID 46 (D): CB 41.500 41.500 40.027 1.473 RESID 46 (D): H 8.239 8.239 8.533 -0.294 RESID 47 (E): N 123.031 123.031 117.597 5.434 RESID 47 (E): HA 4.528 4.528 4.680 -0.152 RESID 47 (E): CA 54.651 54.651 54.146 0.505 RESID 47 (E): CB 29.910 29.910 32.337 -2.427 RESID 47 (E): H 8.163 8.163 8.280 -0.117 N HA C CA CB H RESID 3 (G): 1.969 ----- 0.256 0.476 ----- 0.149 RESID 4 (I): -1.071 -0.179 ----- -0.101 0.685 -0.159 RESID 5 (S): -3.945 0.028 1.123 -2.838 1.639 -0.599 RESID 6 (I): 2.253 -0.390 -0.082 1.883 -0.994 0.734 RESID 7 (W): -1.567 0.130 -0.517 -2.136 0.164 -0.559 RESID 8 (Q): -0.159 -0.377 -0.625 -0.411 0.445 -1.600 RESID 9 (L): -1.606 -0.163 -1.111 0.062 1.040 -0.571 RESID 10 (L): -2.284 0.076 -1.342 -0.262 -0.002 -0.033 RESID 11 (I): -1.728 -0.115 -0.671 -0.508 -0.616 -0.195 RESID 12 (I): -1.552 -0.068 -0.920 -0.379 -0.132 -0.617 RESID 13 (A): -1.537 -0.221 -1.089 0.310 -0.315 -0.316 RESID 14 (V): -3.194 -0.267 -0.730 0.799 -0.219 0.092 RESID 15 (I): -0.623 -0.197 -0.661 0.021 -0.351 -0.068 RESID 16 (V): -1.278 -0.286 -0.377 0.478 0.048 0.191 RESID 17 (V): 0.348 -0.029 0.015 0.534 -0.544 0.253 RESID 18 (L): 1.523 -0.109 0.052 -0.103 0.937 0.557 RESID 19 (L): -0.035 -0.161 0.160 0.090 0.837 0.131 RESID 20 (F): -2.346 0.137 0.764 -0.414 -0.027 0.056 RESID 21 (G): 3.899 ----- -0.301 0.973 ----- 0.700 RESID 22 (T): 1.236 0.189 ----- 1.667 1.339 0.258 RESID 23 (K): 1.360 -0.027 1.731 0.140 -1.183 -0.265 RESID 24 (K): -3.014 0.040 -1.065 -2.324 1.155 -0.173 RESID 25 (L): -0.577 0.062 -1.143 -1.675 1.247 -0.292 RESID 26 (G): 3.091 ----- -0.239 -0.330 ----- -0.225 RESID 27 (S): 0.988 -0.117 0.062 -1.144 -0.553 0.392 RESID 28 (I): 5.652 -0.358 -0.389 0.226 -0.065 -0.958 RESID 29 (G): 0.283 ----- -2.064 -1.193 ----- 0.188 RESID 30 (S): -0.125 0.039 -0.464 -0.936 0.288 -0.215 RESID 31 (D): 1.531 -0.072 -0.724 -1.005 -0.535 0.513 RESID 32 (L): 1.882 -0.198 -0.206 0.042 0.769 -0.342 RESID 33 (G): 0.483 ----- 0.098 -0.013 ----- -0.010 RESID 34 (A): -0.109 0.044 0.515 -0.437 0.384 0.291 RESID 35 (S): 0.202 0.160 -0.463 -0.152 0.258 0.342 RESID 36 (I): -0.003 0.031 0.336 1.044 0.197 0.244 RESID 37 (K): -0.912 0.025 -0.089 -0.631 0.635 -0.164 RESID 38 (G): 0.090 ----- 0.644 -0.412 ----- -0.066 RESID 39 (F): -0.392 0.092 -0.584 -0.791 -0.141 0.113 RESID 40 (K): 0.332 -0.079 -0.506 -1.011 0.121 -0.875 RESID 41 (K): 1.487 0.090 -0.945 -1.298 0.091 -0.289 RESID 42 (A): 1.042 0.142 -0.909 -1.227 0.389 0.184 RESID 43 (M): 1.407 -0.033 -1.777 -0.919 0.376 -0.013 RESID 44 (S): -1.515 0.307 -0.954 -2.876 0.955 -0.389 RESID 45 (D): 3.762 0.022 0.503 -0.915 -0.577 0.848 RESID 46 (D): 2.074 0.242 1.366 -1.067 1.473 -0.294 RESID 47 (E): 5.434 -0.152 ----- 0.505 -2.427 -0.117 DATA CS_STAT_INFO N RMS: 2.074 ppm Count: 46 Average Difference: -0.295 +/- 2.076 ppm DATA CS_STAT_INFO HA RMS: 0.188 ppm Count: 53 Average Difference: -0.022 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 0.838 ppm Count: 43 Average Difference: 0.328 +/- 0.780 ppm DATA CS_STAT_INFO CA RMS: 1.089 ppm Count: 46 Average Difference: 0.372 +/- 1.035 ppm DATA CS_STAT_INFO CB RMS: 0.811 ppm Count: 39 Average Difference: -0.174 +/- 0.802 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 46 Average Difference: 0.068 +/- 0.456 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.485 109.485 107.840 1.645 RESID 2 (G): C 174.370 174.370 174.127 0.243 RESID 2 (G): CA 46.411 46.411 45.752 0.659 RESID 2 (G): H 8.713 8.713 8.426 0.287 RESID 3 (G): N 108.308 108.308 107.806 0.502 RESID 3 (G): C 173.840 173.840 175.618 -1.778 RESID 3 (G): CA 45.276 45.276 44.727 0.549 RESID 3 (G): H 8.326 8.326 8.014 0.312 RESID 4 (I): N 120.682 120.682 120.490 0.192 RESID 4 (I): HA 4.330 4.330 3.935 0.395 RESID 4 (I): CA 60.610 60.610 63.567 -2.957 RESID 4 (I): CB 39.100 39.100 38.243 0.857 RESID 4 (I): H 7.605 7.605 8.116 -0.511 RESID 5 (S): N 121.157 121.157 110.222 10.935 RESID 5 (S): HA 4.676 4.676 4.545 0.131 RESID 5 (S): C 175.720 175.720 174.706 1.014 RESID 5 (S): CA 57.000 57.000 57.608 -0.608 RESID 5 (S): CB 65.760 65.760 64.308 1.452 RESID 5 (S): H 8.167 8.167 7.573 0.594 RESID 6 (I): N 123.227 123.227 123.722 -0.495 RESID 6 (I): HA 3.771 3.771 4.245 -0.474 RESID 6 (I): C 176.660 176.660 176.698 -0.038 RESID 6 (I): CA 63.890 63.890 62.801 1.089 RESID 6 (I): CB 37.173 37.173 38.529 -1.356 RESID 6 (I): H 9.080 9.080 8.483 0.597 RESID 7 (W): N 119.286 119.286 121.053 -1.767 RESID 7 (W): HA 4.365 4.365 4.315 0.050 RESID 7 (W): C 177.800 177.800 177.774 0.026 RESID 7 (W): CA 59.411 59.411 60.879 -1.468 RESID 7 (W): CB 29.263 29.263 28.826 0.437 RESID 7 (W): H 7.536 7.536 8.344 -0.808 RESID 8 (Q): N 117.821 117.821 118.240 -0.419 RESID 8 (Q): HA 3.732 3.732 4.005 -0.273 RESID 8 (Q): C 177.765 177.765 178.255 -0.490 RESID 8 (Q): CA 59.367 59.367 59.115 0.252 RESID 8 (Q): CB 28.094 28.094 27.983 0.111 RESID 8 (Q): H 7.132 7.132 8.731 -1.599 RESID 9 (L): N 118.175 118.175 120.589 -2.414 RESID 9 (L): HA 3.916 3.916 3.942 -0.026 RESID 9 (L): C 178.096 178.096 179.008 -0.912 RESID 9 (L): CA 58.057 58.057 57.702 0.355 RESID 9 (L): CB 41.803 41.803 41.679 0.124 RESID 9 (L): H 7.680 7.680 7.471 0.209 RESID 10 (L): N 118.370 118.370 120.431 -2.061 RESID 10 (L): HA 3.954 3.954 3.814 0.140 RESID 10 (L): C 177.930 177.930 179.026 -1.096 RESID 10 (L): CA 58.215 58.215 58.191 0.024 RESID 10 (L): CB 41.770 41.770 41.664 0.106 RESID 10 (L): H 8.182 8.182 8.095 0.087 RESID 11 (I): N 117.907 117.907 119.417 -1.510 RESID 11 (I): HA 3.616 3.616 3.525 0.091 RESID 11 (I): C 177.370 177.370 177.847 -0.477 RESID 11 (I): CA 65.245 65.245 65.322 -0.077 RESID 11 (I): CB 37.290 37.290 37.683 -0.393 RESID 11 (I): H 7.676 7.676 7.283 0.393 RESID 12 (I): N 118.851 118.851 120.284 -1.433 RESID 12 (I): HA 3.525 3.525 3.536 -0.011 RESID 12 (I): C 176.908 176.908 177.777 -0.869 RESID 12 (I): CA 65.463 65.463 65.764 -0.302 RESID 12 (I): CB 37.450 37.450 37.569 -0.118 RESID 12 (I): H 7.756 7.756 8.225 -0.469 RESID 13 (A): N 121.114 121.114 122.354 -1.240 RESID 13 (A): HA 3.822 3.822 4.082 -0.260 RESID 13 (A): C 178.605 178.605 179.798 -1.193 RESID 13 (A): CA 55.753 55.753 55.398 0.355 RESID 13 (A): CB 17.799 17.799 18.138 -0.339 RESID 13 (A): H 8.367 8.367 8.784 -0.417 RESID 14 (V): N 116.560 116.560 119.485 -2.925 RESID 14 (V): HA 3.418 3.418 3.667 -0.249 RESID 14 (V): C 177.236 177.236 177.958 -0.722 RESID 14 (V): CA 67.304 67.304 66.860 0.444 RESID 14 (V): CB 31.360 31.360 31.404 -0.044 RESID 14 (V): H 8.164 8.164 7.718 0.446 RESID 15 (I): N 119.573 119.573 117.549 2.024 RESID 15 (I): HA 3.517 3.517 3.730 -0.213 RESID 15 (I): C 177.490 177.490 177.883 -0.393 RESID 15 (I): CA 65.828 65.828 65.199 0.629 RESID 15 (I): CB 37.364 37.364 37.275 0.089 RESID 15 (I): H 8.045 8.045 7.684 0.361 RESID 16 (V): N 118.777 118.777 120.682 -1.905 RESID 16 (V): HA 3.597 3.597 3.644 -0.047 RESID 16 (V): C 177.993 177.993 177.971 0.022 RESID 16 (V): CA 67.680 67.680 67.104 0.576 RESID 16 (V): CB 31.240 31.240 31.979 -0.739 RESID 16 (V): H 8.481 8.481 7.965 0.516 RESID 17 (V): N 120.072 120.072 119.978 0.094 RESID 17 (V): HA 3.602 3.602 3.699 -0.097 RESID 17 (V): C 178.199 178.199 177.905 0.294 RESID 17 (V): CA 67.426 67.426 67.036 0.390 RESID 17 (V): CB 31.187 31.187 31.799 -0.612 RESID 17 (V): H 8.329 8.329 8.030 0.299 RESID 18 (L): N 120.167 120.167 118.343 1.824 RESID 18 (L): HA 4.012 4.012 4.131 -0.119 RESID 18 (L): C 178.985 178.985 178.935 0.050 RESID 18 (L): CA 58.130 58.130 58.355 -0.225 RESID 18 (L): CB 42.045 42.045 41.071 0.974 RESID 18 (L): H 8.413 8.413 7.782 0.631 RESID 19 (L): N 118.603 118.603 119.682 -1.079 RESID 19 (L): HA 3.984 3.984 3.959 0.025 RESID 19 (L): C 178.510 178.510 178.455 0.055 RESID 19 (L): CA 57.831 57.831 57.659 0.172 RESID 19 (L): CB 42.406 42.406 41.235 1.171 RESID 19 (L): H 8.420 8.420 8.132 0.288 RESID 20 (F): N 116.154 116.154 117.608 -1.454 RESID 20 (F): HA 4.508 4.508 4.355 0.153 RESID 20 (F): C 178.062 178.062 177.030 1.032 RESID 20 (F): CA 60.202 60.202 59.863 0.339 RESID 20 (F): CB 40.126 40.126 39.658 0.468 RESID 20 (F): H 8.451 8.451 8.450 0.001 RESID 21 (G): N 108.705 108.705 105.317 3.388 RESID 21 (G): C 173.997 173.997 174.677 -0.680 RESID 21 (G): CA 46.189 46.189 45.192 0.997 RESID 21 (G): H 8.754 8.754 8.197 0.557 RESID 22 (T): N 111.556 111.556 110.608 0.948 RESID 22 (T): HA 4.080 4.080 3.927 0.153 RESID 22 (T): CA 64.722 64.722 63.848 0.874 RESID 22 (T): CB 69.150 69.150 67.169 1.981 RESID 22 (T): H 8.190 8.190 8.078 0.112 RESID 23 (K): N 121.733 121.733 118.306 3.427 RESID 23 (K): HA 4.175 4.175 4.255 -0.080 RESID 23 (K): C 178.622 178.622 177.207 1.415 RESID 23 (K): CA 58.378 58.378 57.652 0.726 RESID 23 (K): CB 31.639 31.639 32.848 -1.209 RESID 23 (K): H 8.165 8.165 8.304 -0.139 RESID 24 (K): N 118.854 118.854 120.905 -2.051 RESID 24 (K): HA 4.246 4.246 4.336 -0.090 RESID 24 (K): C 177.705 177.705 178.196 -0.491 RESID 24 (K): CA 57.026 57.026 57.900 -0.874 RESID 24 (K): CB 32.471 32.471 31.926 0.545 RESID 24 (K): H 8.144 8.144 7.733 0.411 RESID 25 (L): N 118.583 118.583 119.415 -0.832 RESID 25 (L): HA 4.148 4.148 3.922 0.226 RESID 25 (L): C 177.815 177.815 178.736 -0.921 RESID 25 (L): CA 56.511 56.511 58.405 -1.894 RESID 25 (L): CB 41.955 41.955 40.891 1.064 RESID 25 (L): H 7.820 7.820 8.179 -0.359 RESID 26 (G): N 106.160 106.160 102.313 3.847 RESID 26 (G): C 175.013 175.013 175.995 -0.982 RESID 26 (G): CA 46.414 46.414 46.578 -0.164 RESID 26 (G): H 8.146 8.146 8.196 -0.050 RESID 27 (S): N 116.361 116.361 116.300 0.061 RESID 27 (S): HA 4.441 4.441 4.457 -0.016 RESID 27 (S): C 175.407 175.407 175.957 -0.550 RESID 27 (S): CA 59.665 59.665 60.535 -0.870 RESID 27 (S): CB 63.672 63.672 63.660 0.012 RESID 27 (S): H 8.046 8.046 7.983 0.063 RESID 28 (I): N 121.108 121.108 115.208 5.900 RESID 28 (I): HA 4.090 4.090 4.415 -0.325 RESID 28 (I): C 176.733 176.733 177.248 -0.515 RESID 28 (I): CA 62.883 62.883 62.977 -0.094 RESID 28 (I): CB 38.348 38.348 38.339 0.009 RESID 28 (I): H 7.847 7.847 8.696 -0.849 RESID 29 (G): N 109.304 109.304 109.276 0.028 RESID 29 (G): C 174.534 174.534 176.132 -1.598 RESID 29 (G): CA 46.278 46.278 47.765 -1.487 RESID 29 (G): H 8.329 8.329 8.286 0.043 RESID 30 (S): N 115.814 115.814 117.534 -1.720 RESID 30 (S): HA 4.301 4.301 4.168 0.133 RESID 30 (S): C 175.445 175.445 176.485 -1.040 RESID 30 (S): CA 60.378 60.378 62.662 -2.284 RESID 30 (S): CB 63.575 63.575 62.650 0.925 RESID 30 (S): H 8.026 8.026 8.221 -0.195 RESID 31 (D): N 122.351 122.351 122.840 -0.489 RESID 31 (D): HA 4.648 4.648 4.499 0.149 RESID 31 (D): C 177.501 177.501 178.467 -0.966 RESID 31 (D): CA 55.138 55.138 56.965 -1.827 RESID 31 (D): CB 40.847 40.847 40.486 0.361 RESID 31 (D): H 8.261 8.261 7.587 0.674 RESID 32 (L): N 123.303 123.303 120.720 2.583 RESID 32 (L): HA 4.146 4.146 4.065 0.081 RESID 32 (L): C 178.653 178.653 179.287 -0.634 RESID 32 (L): CA 57.539 57.539 58.021 -0.482 RESID 32 (L): CB 42.175 42.175 41.488 0.687 RESID 32 (L): H 8.400 8.400 8.007 0.393 RESID 33 (G): N 107.221 107.221 106.765 0.456 RESID 33 (G): C 175.646 175.646 175.594 0.052 RESID 33 (G): CA 47.342 47.342 47.201 0.141 RESID 33 (G): H 8.582 8.582 8.773 -0.191 RESID 34 (A): N 123.643 123.643 123.832 -0.189 RESID 34 (A): HA 4.165 4.165 4.198 -0.033 RESID 34 (A): C 180.302 180.302 179.518 0.784 RESID 34 (A): CA 54.422 54.422 54.760 -0.338 RESID 34 (A): CB 18.645 18.645 18.321 0.324 RESID 34 (A): H 8.012 8.012 8.052 -0.040 RESID 35 (S): N 115.942 115.942 115.222 0.720 RESID 35 (S): HA 4.342 4.342 4.248 0.094 RESID 35 (S): C 176.430 176.430 176.922 -0.492 RESID 35 (S): CA 61.552 61.552 61.852 -0.300 RESID 35 (S): CB 63.404 63.404 63.137 0.267 RESID 35 (S): H 8.021 8.021 8.465 -0.444 RESID 36 (I): N 121.829 121.829 122.853 -1.024 RESID 36 (I): HA 3.855 3.855 3.919 -0.064 RESID 36 (I): C 177.310 177.310 177.419 -0.109 RESID 36 (I): CA 64.467 64.467 63.258 1.209 RESID 36 (I): CB 37.790 37.790 37.616 0.174 RESID 36 (I): H 8.170 8.170 8.310 -0.140 RESID 37 (K): N 120.804 120.804 121.530 -0.726 RESID 37 (K): HA 3.998 3.998 3.898 0.100 RESID 37 (K): C 178.932 178.932 179.131 -0.199 RESID 37 (K): CA 59.665 59.665 60.496 -0.831 RESID 37 (K): CB 32.400 32.400 32.164 0.236 RESID 37 (K): H 8.039 8.039 8.046 -0.007 RESID 38 (G): N 107.479 107.479 106.548 0.931 RESID 38 (G): C 176.690 176.690 176.196 0.494 RESID 38 (G): CA 46.426 46.426 47.009 -0.583 RESID 38 (G): H 8.145 8.145 8.343 -0.198 RESID 39 (F): N 122.726 122.726 123.072 -0.346 RESID 39 (F): HA 4.389 4.389 4.315 0.074 RESID 39 (F): C 176.506 176.506 177.231 -0.725 RESID 39 (F): CA 60.235 60.235 60.543 -0.308 RESID 39 (F): CB 39.354 39.354 39.447 -0.093 RESID 39 (F): H 8.078 8.078 8.031 0.047 RESID 40 (K): N 119.668 119.668 119.386 0.282 RESID 40 (K): HA 3.925 3.925 3.841 0.084 RESID 40 (K): C 178.275 178.275 178.932 -0.657 RESID 40 (K): CA 58.940 58.940 60.015 -1.075 RESID 40 (K): CB 32.523 32.523 32.367 0.156 RESID 40 (K): H 8.192 8.192 9.080 -0.888 RESID 41 (K): N 120.878 120.878 118.821 2.057 RESID 41 (K): HA 4.109 4.109 3.968 0.141 RESID 41 (K): C 177.740 177.740 178.763 -1.023 RESID 41 (K): CA 58.105 58.105 59.587 -1.482 RESID 41 (K): CB 32.516 32.516 32.264 0.252 RESID 41 (K): H 7.997 7.997 8.330 -0.333 RESID 42 (A): N 122.719 122.719 120.797 1.922 RESID 42 (A): HA 4.213 4.213 4.081 0.132 RESID 42 (A): C 178.450 178.450 178.831 -0.381 RESID 42 (A): CA 53.586 53.586 54.447 -0.862 RESID 42 (A): CB 18.919 18.919 18.590 0.329 RESID 42 (A): H 7.900 7.900 7.404 0.496 RESID 43 (M): N 115.999 115.999 115.655 0.344 RESID 43 (M): HA 4.415 4.415 4.284 0.131 RESID 43 (M): C 176.270 176.270 178.371 -2.101 RESID 43 (M): CA 55.488 55.488 57.774 -2.286 RESID 43 (M): CB 33.279 33.279 33.121 0.158 RESID 43 (M): H 7.757 7.757 7.625 0.132 RESID 44 (S): N 115.396 115.396 116.770 -1.374 RESID 44 (S): HA 4.463 4.463 4.118 0.345 RESID 44 (S): C 173.950 173.950 176.292 -2.342 RESID 44 (S): CA 58.536 58.536 61.629 -3.093 RESID 44 (S): CB 64.380 64.380 62.388 1.992 RESID 44 (S): H 7.821 7.821 8.764 -0.943 RESID 45 (D): N 123.208 123.208 121.283 1.925 RESID 45 (D): HA 4.576 4.576 4.469 0.107 RESID 45 (D): C 175.990 175.990 177.856 -1.866 RESID 45 (D): CA 54.264 54.264 56.519 -2.255 RESID 45 (D): CB 41.410 41.410 40.506 0.904 RESID 45 (D): H 8.293 8.293 7.680 0.613 RESID 46 (D): N 121.430 121.430 120.879 0.551 RESID 46 (D): HA 4.542 4.542 4.673 -0.131 RESID 46 (D): C 176.060 176.060 175.322 0.738 RESID 46 (D): CA 54.250 54.250 54.608 -0.358 RESID 46 (D): CB 41.500 41.500 39.564 1.936 RESID 46 (D): H 8.239 8.239 7.796 0.443 RESID 47 (E): N 123.031 123.031 119.387 3.644 RESID 47 (E): HA 4.528 4.528 4.459 0.069 RESID 47 (E): CA 54.651 54.651 54.874 -0.223 RESID 47 (E): CB 29.910 29.910 30.800 -0.891 RESID 47 (E): H 8.163 8.163 7.776 0.387 N HA C CA CB H RESID 3 (G): 0.502 ----- -1.778 0.549 ----- 0.312 RESID 4 (I): 0.192 0.395 ----- -2.957 0.857 -0.511 RESID 5 (S): 10.935 0.131 1.014 -0.608 1.452 0.594 RESID 6 (I): -0.495 -0.474 -0.038 1.089 -1.356 0.597 RESID 7 (W): -1.767 0.050 0.026 -1.468 0.437 -0.808 RESID 8 (Q): -0.419 -0.273 -0.490 0.252 0.111 -1.599 RESID 9 (L): -2.414 -0.026 -0.912 0.355 0.124 0.209 RESID 10 (L): -2.061 0.140 -1.096 0.024 0.106 0.087 RESID 11 (I): -1.510 0.091 -0.477 -0.077 -0.393 0.393 RESID 12 (I): -1.433 -0.011 -0.869 -0.302 -0.118 -0.469 RESID 13 (A): -1.240 -0.260 -1.193 0.355 -0.339 -0.417 RESID 14 (V): -2.925 -0.249 -0.722 0.444 -0.044 0.446 RESID 15 (I): 2.024 -0.213 -0.393 0.629 0.089 0.361 RESID 16 (V): -1.905 -0.047 0.022 0.576 -0.739 0.516 RESID 17 (V): 0.094 -0.097 0.294 0.390 -0.612 0.299 RESID 18 (L): 1.824 -0.119 0.050 -0.225 0.974 0.631 RESID 19 (L): -1.079 0.025 0.055 0.172 1.171 0.288 RESID 20 (F): -1.454 0.153 1.032 0.339 0.468 0.001 RESID 21 (G): 3.388 ----- -0.680 0.997 ----- 0.557 RESID 22 (T): 0.948 0.153 ----- 0.874 1.981 0.112 RESID 23 (K): 3.427 -0.080 1.415 0.726 -1.209 -0.139 RESID 24 (K): -2.051 -0.090 -0.491 -0.874 0.545 0.411 RESID 25 (L): -0.832 0.226 -0.921 -1.894 1.064 -0.359 RESID 26 (G): 3.847 ----- -0.982 -0.164 ----- -0.050 RESID 27 (S): 0.061 -0.016 -0.550 -0.870 0.012 0.063 RESID 28 (I): 5.900 -0.325 -0.515 -0.094 0.009 -0.849 RESID 29 (G): 0.028 ----- -1.598 -1.487 ----- 0.043 RESID 30 (S): -1.720 0.133 -1.040 -2.284 0.925 -0.195 RESID 31 (D): -0.489 0.149 -0.966 -1.827 0.361 0.674 RESID 32 (L): 2.583 0.081 -0.634 -0.482 0.687 0.393 RESID 33 (G): 0.456 ----- 0.052 0.141 ----- -0.191 RESID 34 (A): -0.189 -0.033 0.784 -0.338 0.324 -0.040 RESID 35 (S): 0.720 0.094 -0.492 -0.300 0.267 -0.444 RESID 36 (I): -1.024 -0.064 -0.109 1.209 0.174 -0.140 RESID 37 (K): -0.726 0.100 -0.199 -0.831 0.236 -0.007 RESID 38 (G): 0.931 ----- 0.494 -0.583 ----- -0.198 RESID 39 (F): -0.346 0.074 -0.725 -0.308 -0.093 0.047 RESID 40 (K): 0.282 0.084 -0.657 -1.075 0.156 -0.888 RESID 41 (K): 2.057 0.141 -1.023 -1.482 0.252 -0.333 RESID 42 (A): 1.922 0.132 -0.381 -0.862 0.329 0.496 RESID 43 (M): 0.344 0.131 -2.101 -2.286 0.158 0.132 RESID 44 (S): -1.374 0.345 -2.342 -3.093 1.992 -0.943 RESID 45 (D): 1.925 0.107 -1.866 -2.255 0.904 0.613 RESID 46 (D): 0.551 -0.131 0.738 -0.358 1.936 0.443 RESID 47 (E): 3.644 0.069 ----- -0.223 -0.891 0.387 DATA CS_STAT_INFO N RMS: 2.485 ppm Count: 46 Average Difference: -0.495 +/- 2.462 ppm DATA CS_STAT_INFO HA RMS: 0.181 ppm Count: 53 Average Difference: -0.052 +/- 0.175 ppm DATA CS_STAT_INFO C RMS: 0.941 ppm Count: 43 Average Difference: 0.466 +/- 0.827 ppm DATA CS_STAT_INFO CA RMS: 1.145 ppm Count: 46 Average Difference: 0.431 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 0.828 ppm Count: 39 Average Difference: -0.316 +/- 0.776 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 46 Average Difference: -0.018 +/- 0.499 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.485 109.485 111.461 -1.976 RESID 2 (G): C 174.370 174.370 174.518 -0.148 RESID 2 (G): CA 46.411 46.411 45.470 0.941 RESID 2 (G): H 8.713 8.713 8.609 0.104 RESID 3 (G): N 108.308 108.308 107.046 1.262 RESID 3 (G): C 173.840 173.840 173.504 0.336 RESID 3 (G): CA 45.276 45.276 44.707 0.569 RESID 3 (G): H 8.326 8.326 7.830 0.496 RESID 4 (I): N 120.682 120.682 122.880 -2.198 RESID 4 (I): HA 4.330 4.330 4.288 0.042 RESID 4 (I): CA 60.610 60.610 60.063 0.547 RESID 4 (I): CB 39.100 39.100 38.187 0.913 RESID 4 (I): H 7.605 7.605 7.907 -0.302 RESID 5 (S): N 121.157 121.157 123.104 -1.947 RESID 5 (S): HA 4.676 4.676 4.628 0.048 RESID 5 (S): C 175.720 175.720 175.717 0.003 RESID 5 (S): CA 57.000 57.000 58.504 -1.504 RESID 5 (S): CB 65.760 65.760 63.970 1.790 RESID 5 (S): H 8.167 8.167 8.430 -0.263 RESID 6 (I): N 123.227 123.227 120.830 2.397 RESID 6 (I): HA 3.771 3.771 4.057 -0.286 RESID 6 (I): C 176.660 176.660 177.448 -0.788 RESID 6 (I): CA 63.890 63.890 62.927 0.963 RESID 6 (I): CB 37.173 37.173 37.151 0.022 RESID 6 (I): H 9.080 9.080 8.499 0.581 RESID 7 (W): N 119.286 119.286 121.031 -1.745 RESID 7 (W): HA 4.365 4.365 4.459 -0.094 RESID 7 (W): C 177.800 177.800 178.355 -0.555 RESID 7 (W): CA 59.411 59.411 61.081 -1.669 RESID 7 (W): CB 29.263 29.263 28.319 0.944 RESID 7 (W): H 7.536 7.536 8.171 -0.635 RESID 8 (Q): N 117.821 117.821 117.573 0.248 RESID 8 (Q): HA 3.732 3.732 4.139 -0.407 RESID 8 (Q): C 177.765 177.765 178.159 -0.394 RESID 8 (Q): CA 59.367 59.367 59.417 -0.050 RESID 8 (Q): CB 28.094 28.094 27.604 0.490 RESID 8 (Q): H 7.132 7.132 8.847 -1.715 RESID 9 (L): N 118.175 118.175 119.414 -1.239 RESID 9 (L): HA 3.916 3.916 4.233 -0.317 RESID 9 (L): C 178.096 178.096 178.191 -0.095 RESID 9 (L): CA 58.057 58.057 57.994 0.063 RESID 9 (L): CB 41.803 41.803 41.294 0.509 RESID 9 (L): H 7.680 7.680 7.474 0.206 RESID 10 (L): N 118.370 118.370 121.085 -2.715 RESID 10 (L): HA 3.954 3.954 3.870 0.084 RESID 10 (L): C 177.930 177.930 179.301 -1.371 RESID 10 (L): CA 58.215 58.215 58.205 0.010 RESID 10 (L): CB 41.770 41.770 41.563 0.207 RESID 10 (L): H 8.182 8.182 7.799 0.383 RESID 11 (I): N 117.907 117.907 119.451 -1.544 RESID 11 (I): HA 3.616 3.616 3.756 -0.140 RESID 11 (I): C 177.370 177.370 177.942 -0.572 RESID 11 (I): CA 65.245 65.245 65.703 -0.458 RESID 11 (I): CB 37.290 37.290 37.991 -0.701 RESID 11 (I): H 7.676 7.676 7.966 -0.290 RESID 12 (I): N 118.851 118.851 120.275 -1.424 RESID 12 (I): HA 3.525 3.525 3.609 -0.084 RESID 12 (I): C 176.908 176.908 177.752 -0.844 RESID 12 (I): CA 65.463 65.463 65.699 -0.236 RESID 12 (I): CB 37.450 37.450 37.722 -0.272 RESID 12 (I): H 7.756 7.756 7.728 0.028 RESID 13 (A): N 121.114 121.114 122.545 -1.431 RESID 13 (A): HA 3.822 3.822 4.050 -0.228 RESID 13 (A): C 178.605 178.605 179.774 -1.169 RESID 13 (A): CA 55.753 55.753 55.453 0.300 RESID 13 (A): CB 17.799 17.799 18.131 -0.332 RESID 13 (A): H 8.367 8.367 8.824 -0.457 RESID 14 (V): N 116.560 116.560 119.537 -2.977 RESID 14 (V): HA 3.418 3.418 3.693 -0.275 RESID 14 (V): C 177.236 177.236 177.989 -0.753 RESID 14 (V): CA 67.304 67.304 66.938 0.366 RESID 14 (V): CB 31.360 31.360 31.433 -0.073 RESID 14 (V): H 8.164 8.164 8.005 0.159 RESID 15 (I): N 119.573 119.573 117.492 2.081 RESID 15 (I): HA 3.517 3.517 3.786 -0.269 RESID 15 (I): C 177.490 177.490 177.954 -0.464 RESID 15 (I): CA 65.828 65.828 65.312 0.516 RESID 15 (I): CB 37.364 37.364 37.292 0.072 RESID 15 (I): H 8.045 8.045 7.709 0.336 RESID 16 (V): N 118.777 118.777 121.278 -2.501 RESID 16 (V): HA 3.597 3.597 3.918 -0.321 RESID 16 (V): C 177.993 177.993 178.296 -0.303 RESID 16 (V): CA 67.680 67.680 67.164 0.516 RESID 16 (V): CB 31.240 31.240 31.327 -0.087 RESID 16 (V): H 8.481 8.481 8.167 0.314 RESID 17 (V): N 120.072 120.072 120.219 -0.147 RESID 17 (V): HA 3.602 3.602 3.705 -0.103 RESID 17 (V): C 178.199 178.199 178.044 0.155 RESID 17 (V): CA 67.426 67.426 67.120 0.306 RESID 17 (V): CB 31.187 31.187 31.520 -0.333 RESID 17 (V): H 8.329 8.329 8.196 0.133 RESID 18 (L): N 120.167 120.167 118.535 1.632 RESID 18 (L): HA 4.012 4.012 4.147 -0.135 RESID 18 (L): C 178.985 178.985 178.988 -0.003 RESID 18 (L): CA 58.130 58.130 58.305 -0.175 RESID 18 (L): CB 42.045 42.045 41.051 0.994 RESID 18 (L): H 8.413 8.413 7.743 0.670 RESID 19 (L): N 118.603 118.603 118.404 0.199 RESID 19 (L): HA 3.984 3.984 4.074 -0.090 RESID 19 (L): C 178.510 178.510 178.801 -0.291 RESID 19 (L): CA 57.831 57.831 57.651 0.180 RESID 19 (L): CB 42.406 42.406 41.635 0.771 RESID 19 (L): H 8.420 8.420 8.243 0.177 RESID 20 (F): N 116.154 116.154 117.958 -1.804 RESID 20 (F): HA 4.508 4.508 4.231 0.277 RESID 20 (F): C 178.062 178.062 176.550 1.512 RESID 20 (F): CA 60.202 60.202 60.677 -0.475 RESID 20 (F): CB 40.126 40.126 39.777 0.349 RESID 20 (F): H 8.451 8.451 8.366 0.085 RESID 21 (G): N 108.705 108.705 104.094 4.611 RESID 21 (G): C 173.997 173.997 174.173 -0.176 RESID 21 (G): CA 46.189 46.189 45.045 1.144 RESID 21 (G): H 8.754 8.754 8.002 0.752 RESID 22 (T): N 111.556 111.556 111.999 -0.443 RESID 22 (T): HA 4.080 4.080 4.058 0.022 RESID 22 (T): CA 64.722 64.722 63.460 1.262 RESID 22 (T): CB 69.150 69.150 68.051 1.099 RESID 22 (T): H 8.190 8.190 7.948 0.242 RESID 23 (K): N 121.733 121.733 119.154 2.579 RESID 23 (K): HA 4.175 4.175 4.369 -0.194 RESID 23 (K): C 178.622 178.622 176.740 1.882 RESID 23 (K): CA 58.378 58.378 56.646 1.732 RESID 23 (K): CB 31.639 31.639 33.804 -2.165 RESID 23 (K): H 8.165 8.165 8.231 -0.066 RESID 24 (K): N 118.854 118.854 122.343 -3.489 RESID 24 (K): HA 4.246 4.246 4.310 -0.064 RESID 24 (K): C 177.705 177.705 178.169 -0.464 RESID 24 (K): CA 57.026 57.026 58.714 -1.688 RESID 24 (K): CB 32.471 32.471 32.038 0.434 RESID 24 (K): H 8.144 8.144 8.256 -0.112 RESID 25 (L): N 118.583 118.583 119.522 -0.939 RESID 25 (L): HA 4.148 4.148 4.068 0.080 RESID 25 (L): C 177.815 177.815 178.875 -1.060 RESID 25 (L): CA 56.511 56.511 57.979 -1.468 RESID 25 (L): CB 41.955 41.955 40.615 1.340 RESID 25 (L): H 7.820 7.820 8.084 -0.264 RESID 26 (G): N 106.160 106.160 103.423 2.737 RESID 26 (G): C 175.013 175.013 175.434 -0.421 RESID 26 (G): CA 46.414 46.414 46.397 0.018 RESID 26 (G): H 8.146 8.146 8.324 -0.178 RESID 27 (S): N 116.361 116.361 115.839 0.522 RESID 27 (S): HA 4.441 4.441 4.437 0.004 RESID 27 (S): C 175.407 175.407 175.996 -0.589 RESID 27 (S): CA 59.665 59.665 60.226 -0.561 RESID 27 (S): CB 63.672 63.672 63.750 -0.078 RESID 27 (S): H 8.046 8.046 7.741 0.305 RESID 28 (I): N 121.108 121.108 114.959 6.149 RESID 28 (I): HA 4.090 4.090 4.471 -0.381 RESID 28 (I): C 176.733 176.733 177.218 -0.485 RESID 28 (I): CA 62.883 62.883 62.987 -0.104 RESID 28 (I): CB 38.348 38.348 38.545 -0.198 RESID 28 (I): H 7.847 7.847 8.733 -0.886 RESID 29 (G): N 109.304 109.304 108.930 0.374 RESID 29 (G): C 174.534 174.534 176.374 -1.840 RESID 29 (G): CA 46.278 46.278 47.445 -1.167 RESID 29 (G): H 8.329 8.329 8.244 0.085 RESID 30 (S): N 115.814 115.814 116.594 -0.780 RESID 30 (S): HA 4.301 4.301 4.242 0.059 RESID 30 (S): C 175.445 175.445 176.168 -0.723 RESID 30 (S): CA 60.378 60.378 61.920 -1.542 RESID 30 (S): CB 63.575 63.575 62.853 0.722 RESID 30 (S): H 8.026 8.026 8.152 -0.126 RESID 31 (D): N 122.351 122.351 123.163 -0.812 RESID 31 (D): HA 4.648 4.648 4.517 0.131 RESID 31 (D): C 177.501 177.501 178.723 -1.222 RESID 31 (D): CA 55.138 55.138 56.764 -1.626 RESID 31 (D): CB 40.847 40.847 40.487 0.360 RESID 31 (D): H 8.261 8.261 7.712 0.549 RESID 32 (L): N 123.303 123.303 120.802 2.501 RESID 32 (L): HA 4.146 4.146 4.087 0.059 RESID 32 (L): C 178.653 178.653 179.239 -0.586 RESID 32 (L): CA 57.539 57.539 57.983 -0.444 RESID 32 (L): CB 42.175 42.175 41.512 0.663 RESID 32 (L): H 8.400 8.400 8.005 0.395 RESID 33 (G): N 107.221 107.221 106.625 0.596 RESID 33 (G): C 175.646 175.646 175.506 0.140 RESID 33 (G): CA 47.342 47.342 47.248 0.094 RESID 33 (G): H 8.582 8.582 8.806 -0.224 RESID 34 (A): N 123.643 123.643 123.774 -0.131 RESID 34 (A): HA 4.165 4.165 4.213 -0.048 RESID 34 (A): C 180.302 180.302 179.798 0.504 RESID 34 (A): CA 54.422 54.422 54.704 -0.282 RESID 34 (A): CB 18.645 18.645 18.507 0.138 RESID 34 (A): H 8.012 8.012 7.808 0.204 RESID 35 (S): N 115.942 115.942 115.857 0.085 RESID 35 (S): HA 4.342 4.342 4.165 0.177 RESID 35 (S): C 176.430 176.430 176.869 -0.439 RESID 35 (S): CA 61.552 61.552 61.619 -0.067 RESID 35 (S): CB 63.404 63.404 63.222 0.182 RESID 35 (S): H 8.021 8.021 8.352 -0.331 RESID 36 (I): N 121.829 121.829 121.687 0.142 RESID 36 (I): HA 3.855 3.855 3.882 -0.027 RESID 36 (I): C 177.310 177.310 176.920 0.390 RESID 36 (I): CA 64.467 64.467 63.270 1.197 RESID 36 (I): CB 37.790 37.790 37.643 0.147 RESID 36 (I): H 8.170 8.170 8.296 -0.126 RESID 37 (K): N 120.804 120.804 121.368 -0.564 RESID 37 (K): HA 3.998 3.998 4.030 -0.032 RESID 37 (K): C 178.932 178.932 179.205 -0.273 RESID 37 (K): CA 59.665 59.665 60.143 -0.478 RESID 37 (K): CB 32.400 32.400 31.734 0.666 RESID 37 (K): H 8.039 8.039 8.045 -0.006 RESID 38 (G): N 107.479 107.479 107.448 0.031 RESID 38 (G): C 176.690 176.690 176.128 0.562 RESID 38 (G): CA 46.426 46.426 46.855 -0.429 RESID 38 (G): H 8.145 8.145 8.111 0.034 RESID 39 (F): N 122.726 122.726 123.097 -0.371 RESID 39 (F): HA 4.389 4.389 4.313 0.076 RESID 39 (F): C 176.506 176.506 177.231 -0.725 RESID 39 (F): CA 60.235 60.235 60.552 -0.317 RESID 39 (F): CB 39.354 39.354 39.442 -0.088 RESID 39 (F): H 8.078 8.078 8.025 0.053 RESID 40 (K): N 119.668 119.668 119.164 0.504 RESID 40 (K): HA 3.925 3.925 3.832 0.093 RESID 40 (K): C 178.275 178.275 178.729 -0.454 RESID 40 (K): CA 58.940 58.940 59.689 -0.749 RESID 40 (K): CB 32.523 32.523 32.357 0.166 RESID 40 (K): H 8.192 8.192 9.001 -0.809 RESID 41 (K): N 120.878 120.878 119.785 1.093 RESID 41 (K): HA 4.109 4.109 4.037 0.072 RESID 41 (K): C 177.740 177.740 178.246 -0.506 RESID 41 (K): CA 58.105 58.105 59.010 -0.905 RESID 41 (K): CB 32.516 32.516 32.428 0.088 RESID 41 (K): H 7.997 7.997 8.113 -0.116 RESID 42 (A): N 122.719 122.719 120.909 1.810 RESID 42 (A): HA 4.213 4.213 4.014 0.199 RESID 42 (A): C 178.450 178.450 178.931 -0.481 RESID 42 (A): CA 53.586 53.586 54.363 -0.777 RESID 42 (A): CB 18.919 18.919 18.963 -0.044 RESID 42 (A): H 7.900 7.900 7.653 0.247 RESID 43 (M): N 115.999 115.999 117.526 -1.527 RESID 43 (M): HA 4.415 4.415 4.241 0.174 RESID 43 (M): C 176.270 176.270 177.145 -0.875 RESID 43 (M): CA 55.488 55.488 56.271 -0.783 RESID 43 (M): CB 33.279 33.279 33.149 0.130 RESID 43 (M): H 7.757 7.757 7.620 0.137 RESID 44 (S): N 115.396 115.396 114.504 0.892 RESID 44 (S): HA 4.463 4.463 4.056 0.407 RESID 44 (S): C 173.950 173.950 173.729 0.221 RESID 44 (S): CA 58.536 58.536 59.077 -0.541 RESID 44 (S): CB 64.380 64.380 62.921 1.459 RESID 44 (S): H 7.821 7.821 8.146 -0.325 RESID 45 (D): N 123.208 123.208 120.727 2.481 RESID 45 (D): HA 4.576 4.576 4.654 -0.078 RESID 45 (D): C 175.990 175.990 175.800 0.190 RESID 45 (D): CA 54.264 54.264 53.809 0.454 RESID 45 (D): CB 41.410 41.410 41.283 0.127 RESID 45 (D): H 8.293 8.293 8.361 -0.068 RESID 46 (D): N 121.430 121.430 125.902 -4.472 RESID 46 (D): HA 4.542 4.542 4.681 -0.139 RESID 46 (D): C 176.060 176.060 175.654 0.406 RESID 46 (D): CA 54.250 54.250 54.663 -0.412 RESID 46 (D): CB 41.500 41.500 40.540 0.960 RESID 46 (D): H 8.239 8.239 8.532 -0.293 RESID 47 (E): N 123.031 123.031 120.296 2.735 RESID 47 (E): HA 4.528 4.528 4.566 -0.038 RESID 47 (E): CA 54.651 54.651 54.431 0.221 RESID 47 (E): CB 29.910 29.910 31.319 -1.409 RESID 47 (E): H 8.163 8.163 8.072 0.091 N HA C CA CB H RESID 3 (G): 1.262 ----- 0.336 0.569 ----- 0.496 RESID 4 (I): -2.198 0.042 ----- 0.547 0.913 -0.302 RESID 5 (S): -1.947 0.048 0.003 -1.504 1.790 -0.263 RESID 6 (I): 2.397 -0.286 -0.788 0.963 0.022 0.581 RESID 7 (W): -1.745 -0.094 -0.555 -1.669 0.944 -0.635 RESID 8 (Q): 0.248 -0.407 -0.394 -0.050 0.490 -1.715 RESID 9 (L): -1.239 -0.317 -0.095 0.063 0.509 0.206 RESID 10 (L): -2.715 0.084 -1.371 0.010 0.207 0.383 RESID 11 (I): -1.544 -0.140 -0.572 -0.458 -0.701 -0.290 RESID 12 (I): -1.424 -0.084 -0.844 -0.236 -0.272 0.028 RESID 13 (A): -1.431 -0.228 -1.169 0.300 -0.332 -0.457 RESID 14 (V): -2.977 -0.275 -0.753 0.366 -0.073 0.159 RESID 15 (I): 2.081 -0.269 -0.464 0.516 0.072 0.336 RESID 16 (V): -2.501 -0.321 -0.303 0.516 -0.087 0.314 RESID 17 (V): -0.147 -0.103 0.155 0.306 -0.333 0.133 RESID 18 (L): 1.632 -0.135 -0.003 -0.175 0.994 0.670 RESID 19 (L): 0.199 -0.090 -0.291 0.180 0.771 0.177 RESID 20 (F): -1.804 0.277 1.512 -0.475 0.349 0.085 RESID 21 (G): 4.611 ----- -0.176 1.144 ----- 0.752 RESID 22 (T): -0.443 0.022 ----- 1.262 1.099 0.242 RESID 23 (K): 2.579 -0.194 1.882 1.732 -2.165 -0.066 RESID 24 (K): -3.489 -0.064 -0.464 -1.688 0.434 -0.112 RESID 25 (L): -0.939 0.080 -1.060 -1.468 1.340 -0.264 RESID 26 (G): 2.737 ----- -0.421 0.018 ----- -0.178 RESID 27 (S): 0.522 0.004 -0.589 -0.561 -0.078 0.305 RESID 28 (I): 6.149 -0.381 -0.485 -0.104 -0.198 -0.886 RESID 29 (G): 0.374 ----- -1.840 -1.167 ----- 0.085 RESID 30 (S): -0.780 0.059 -0.723 -1.542 0.722 -0.126 RESID 31 (D): -0.812 0.131 -1.222 -1.626 0.360 0.549 RESID 32 (L): 2.501 0.059 -0.586 -0.444 0.663 0.395 RESID 33 (G): 0.596 ----- 0.140 0.094 ----- -0.224 RESID 34 (A): -0.131 -0.048 0.504 -0.282 0.138 0.204 RESID 35 (S): 0.085 0.177 -0.439 -0.067 0.182 -0.331 RESID 36 (I): 0.142 -0.027 0.390 1.197 0.147 -0.126 RESID 37 (K): -0.564 -0.032 -0.273 -0.478 0.666 -0.006 RESID 38 (G): 0.031 ----- 0.562 -0.429 ----- 0.034 RESID 39 (F): -0.371 0.076 -0.725 -0.317 -0.088 0.053 RESID 40 (K): 0.504 0.093 -0.454 -0.749 0.166 -0.809 RESID 41 (K): 1.093 0.072 -0.506 -0.905 0.088 -0.116 RESID 42 (A): 1.810 0.199 -0.481 -0.777 -0.044 0.247 RESID 43 (M): -1.527 0.174 -0.875 -0.783 0.130 0.137 RESID 44 (S): 0.892 0.407 0.221 -0.541 1.459 -0.325 RESID 45 (D): 2.481 -0.078 0.190 0.454 0.127 -0.068 RESID 46 (D): -4.472 -0.139 0.406 -0.412 0.960 -0.293 RESID 47 (E): 2.735 -0.038 ----- 0.221 -1.409 0.091 DATA CS_STAT_INFO N RMS: 2.088 ppm Count: 46 Average Difference: -0.011 +/- 2.111 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 53 Average Difference: -0.010 +/- 0.192 ppm DATA CS_STAT_INFO C RMS: 0.738 ppm Count: 43 Average Difference: 0.297 +/- 0.684 ppm DATA CS_STAT_INFO CA RMS: 0.835 ppm Count: 46 Average Difference: 0.163 +/- 0.828 ppm DATA CS_STAT_INFO CB RMS: 0.762 ppm Count: 39 Average Difference: -0.255 +/- 0.727 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 46 Average Difference: 0.018 +/- 0.437 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.485 109.485 109.609 -0.124 RESID 2 (G): C 174.370 174.370 174.973 -0.603 RESID 2 (G): CA 46.411 46.411 45.817 0.594 RESID 2 (G): H 8.713 8.713 8.245 0.468 RESID 3 (G): N 108.308 108.308 106.944 1.364 RESID 3 (G): C 173.840 173.840 173.171 0.669 RESID 3 (G): CA 45.276 45.276 44.660 0.616 RESID 3 (G): H 8.326 8.326 7.974 0.352 RESID 4 (I): N 120.682 120.682 122.397 -1.715 RESID 4 (I): HA 4.330 4.330 4.268 0.062 RESID 4 (I): CA 60.610 60.610 61.391 -0.781 RESID 4 (I): CB 39.100 39.100 37.887 1.213 RESID 4 (I): H 7.605 7.605 8.008 -0.403 RESID 5 (S): N 121.157 121.157 122.527 -1.370 RESID 5 (S): HA 4.676 4.676 4.706 -0.030 RESID 5 (S): C 175.720 175.720 174.970 0.750 RESID 5 (S): CA 57.000 57.000 58.297 -1.297 RESID 5 (S): CB 65.760 65.760 64.454 1.306 RESID 5 (S): H 8.167 8.167 7.892 0.275 RESID 6 (I): N 123.227 123.227 123.336 -0.109 RESID 6 (I): HA 3.771 3.771 3.811 -0.040 RESID 6 (I): C 176.660 176.660 177.115 -0.455 RESID 6 (I): CA 63.890 63.890 63.965 -0.075 RESID 6 (I): CB 37.173 37.173 37.764 -0.591 RESID 6 (I): H 9.080 9.080 8.486 0.594 RESID 7 (W): N 119.286 119.286 119.473 -0.187 RESID 7 (W): HA 4.365 4.365 4.203 0.162 RESID 7 (W): C 177.800 177.800 178.476 -0.676 RESID 7 (W): CA 59.411 59.411 60.998 -1.587 RESID 7 (W): CB 29.263 29.263 28.892 0.371 RESID 7 (W): H 7.536 7.536 7.901 -0.365 RESID 8 (Q): N 117.821 117.821 118.352 -0.531 RESID 8 (Q): HA 3.732 3.732 4.120 -0.388 RESID 8 (Q): C 177.765 177.765 178.592 -0.827 RESID 8 (Q): CA 59.367 59.367 59.214 0.153 RESID 8 (Q): CB 28.094 28.094 27.980 0.114 RESID 8 (Q): H 7.132 7.132 8.371 -1.239 RESID 9 (L): N 118.175 118.175 120.781 -2.606 RESID 9 (L): HA 3.916 3.916 3.992 -0.076 RESID 9 (L): C 178.096 178.096 179.089 -0.993 RESID 9 (L): CA 58.057 58.057 57.958 0.099 RESID 9 (L): CB 41.803 41.803 41.692 0.111 RESID 9 (L): H 7.680 7.680 8.273 -0.593 RESID 10 (L): N 118.370 118.370 120.706 -2.336 RESID 10 (L): HA 3.954 3.954 3.885 0.069 RESID 10 (L): C 177.930 177.930 179.234 -1.304 RESID 10 (L): CA 58.215 58.215 58.327 -0.112 RESID 10 (L): CB 41.770 41.770 41.751 0.019 RESID 10 (L): H 8.182 8.182 8.415 -0.233 RESID 11 (I): N 117.907 117.907 119.601 -1.694 RESID 11 (I): HA 3.616 3.616 3.746 -0.130 RESID 11 (I): C 177.370 177.370 178.056 -0.686 RESID 11 (I): CA 65.245 65.245 65.776 -0.531 RESID 11 (I): CB 37.290 37.290 37.917 -0.627 RESID 11 (I): H 7.676 7.676 7.892 -0.216 RESID 12 (I): N 118.851 118.851 120.441 -1.590 RESID 12 (I): HA 3.525 3.525 3.600 -0.075 RESID 12 (I): C 176.908 176.908 177.832 -0.924 RESID 12 (I): CA 65.463 65.463 65.856 -0.393 RESID 12 (I): CB 37.450 37.450 37.608 -0.158 RESID 12 (I): H 7.756 7.756 8.213 -0.457 RESID 13 (A): N 121.114 121.114 122.451 -1.337 RESID 13 (A): HA 3.822 3.822 4.055 -0.233 RESID 13 (A): C 178.605 178.605 179.685 -1.080 RESID 13 (A): CA 55.753 55.753 55.357 0.396 RESID 13 (A): CB 17.799 17.799 18.109 -0.310 RESID 13 (A): H 8.367 8.367 8.731 -0.364 RESID 14 (V): N 116.560 116.560 119.555 -2.995 RESID 14 (V): HA 3.418 3.418 3.578 -0.160 RESID 14 (V): C 177.236 177.236 178.004 -0.768 RESID 14 (V): CA 67.304 67.304 66.898 0.406 RESID 14 (V): CB 31.360 31.360 31.892 -0.532 RESID 14 (V): H 8.164 8.164 8.049 0.115 RESID 15 (I): N 119.573 119.573 120.209 -0.636 RESID 15 (I): HA 3.517 3.517 3.705 -0.188 RESID 15 (I): C 177.490 177.490 178.138 -0.648 RESID 15 (I): CA 65.828 65.828 65.710 0.118 RESID 15 (I): CB 37.364 37.364 37.790 -0.426 RESID 15 (I): H 8.045 8.045 8.093 -0.048 RESID 16 (V): N 118.777 118.777 120.402 -1.625 RESID 16 (V): HA 3.597 3.597 3.938 -0.341 RESID 16 (V): C 177.993 177.993 178.492 -0.499 RESID 16 (V): CA 67.680 67.680 67.159 0.521 RESID 16 (V): CB 31.240 31.240 31.168 0.072 RESID 16 (V): H 8.481 8.481 8.350 0.131 RESID 17 (V): N 120.072 120.072 119.949 0.123 RESID 17 (V): HA 3.602 3.602 3.757 -0.155 RESID 17 (V): C 178.199 178.199 178.687 -0.488 RESID 17 (V): CA 67.426 67.426 66.608 0.818 RESID 17 (V): CB 31.187 31.187 31.042 0.145 RESID 17 (V): H 8.329 8.329 8.206 0.123 RESID 18 (L): N 120.167 120.167 118.202 1.965 RESID 18 (L): HA 4.012 4.012 4.229 -0.217 RESID 18 (L): C 178.985 178.985 179.274 -0.289 RESID 18 (L): CA 58.130 58.130 58.354 -0.224 RESID 18 (L): CB 42.045 42.045 41.031 1.014 RESID 18 (L): H 8.413 8.413 7.765 0.648 RESID 19 (L): N 118.603 118.603 120.074 -1.471 RESID 19 (L): HA 3.984 3.984 4.013 -0.029 RESID 19 (L): C 178.510 178.510 178.968 -0.458 RESID 19 (L): CA 57.831 57.831 57.844 -0.013 RESID 19 (L): CB 42.406 42.406 41.456 0.950 RESID 19 (L): H 8.420 8.420 8.458 -0.038 RESID 20 (F): N 116.154 116.154 116.702 -0.548 RESID 20 (F): HA 4.508 4.508 4.255 0.253 RESID 20 (F): C 178.062 178.062 176.486 1.576 RESID 20 (F): CA 60.202 60.202 60.494 -0.292 RESID 20 (F): CB 40.126 40.126 39.668 0.458 RESID 20 (F): H 8.451 8.451 8.656 -0.205 RESID 21 (G): N 108.705 108.705 104.688 4.017 RESID 21 (G): C 173.997 173.997 174.223 -0.226 RESID 21 (G): CA 46.189 46.189 45.041 1.148 RESID 21 (G): H 8.754 8.754 7.898 0.856 RESID 22 (T): N 111.556 111.556 111.427 0.129 RESID 22 (T): HA 4.080 4.080 4.043 0.037 RESID 22 (T): CA 64.722 64.722 63.357 1.365 RESID 22 (T): CB 69.150 69.150 68.100 1.050 RESID 22 (T): H 8.190 8.190 7.928 0.262 RESID 23 (K): N 121.733 121.733 122.854 -1.121 RESID 23 (K): HA 4.175 4.175 4.437 -0.262 RESID 23 (K): C 178.622 178.622 176.530 2.092 RESID 23 (K): CA 58.378 58.378 57.456 0.922 RESID 23 (K): CB 31.639 31.639 34.109 -2.470 RESID 23 (K): H 8.165 8.165 8.394 -0.229 RESID 24 (K): N 118.854 118.854 121.017 -2.163 RESID 24 (K): HA 4.246 4.246 4.428 -0.182 RESID 24 (K): C 177.705 177.705 177.897 -0.192 RESID 24 (K): CA 57.026 57.026 58.233 -1.207 RESID 24 (K): CB 32.471 32.471 32.017 0.454 RESID 24 (K): H 8.144 8.144 7.970 0.174 RESID 25 (L): N 118.583 118.583 120.549 -1.966 RESID 25 (L): HA 4.148 4.148 4.110 0.038 RESID 25 (L): C 177.815 177.815 179.041 -1.226 RESID 25 (L): CA 56.511 56.511 57.937 -1.426 RESID 25 (L): CB 41.955 41.955 40.446 1.509 RESID 25 (L): H 7.820 7.820 8.137 -0.317 RESID 26 (G): N 106.160 106.160 103.592 2.568 RESID 26 (G): C 175.013 175.013 175.228 -0.215 RESID 26 (G): CA 46.414 46.414 46.721 -0.307 RESID 26 (G): H 8.146 8.146 8.221 -0.075 RESID 27 (S): N 116.361 116.361 115.296 1.065 RESID 27 (S): HA 4.441 4.441 4.484 -0.043 RESID 27 (S): C 175.407 175.407 176.225 -0.818 RESID 27 (S): CA 59.665 59.665 59.854 -0.189 RESID 27 (S): CB 63.672 63.672 63.652 0.020 RESID 27 (S): H 8.046 8.046 7.300 0.746 RESID 28 (I): N 121.108 121.108 114.785 6.323 RESID 28 (I): HA 4.090 4.090 4.473 -0.383 RESID 28 (I): C 176.733 176.733 177.328 -0.595 RESID 28 (I): CA 62.883 62.883 63.089 -0.206 RESID 28 (I): CB 38.348 38.348 38.038 0.310 RESID 28 (I): H 7.847 7.847 8.630 -0.783 RESID 29 (G): N 109.304 109.304 108.879 0.425 RESID 29 (G): C 174.534 174.534 176.142 -1.608 RESID 29 (G): CA 46.278 46.278 47.394 -1.116 RESID 29 (G): H 8.329 8.329 8.401 -0.072 RESID 30 (S): N 115.814 115.814 116.283 -0.469 RESID 30 (S): HA 4.301 4.301 4.193 0.108 RESID 30 (S): C 175.445 175.445 176.313 -0.868 RESID 30 (S): CA 60.378 60.378 61.509 -1.131 RESID 30 (S): CB 63.575 63.575 63.016 0.559 RESID 30 (S): H 8.026 8.026 8.181 -0.155 RESID 31 (D): N 122.351 122.351 122.808 -0.457 RESID 31 (D): HA 4.648 4.648 4.530 0.118 RESID 31 (D): C 177.501 177.501 178.588 -1.087 RESID 31 (D): CA 55.138 55.138 56.671 -1.533 RESID 31 (D): CB 40.847 40.847 40.576 0.271 RESID 31 (D): H 8.261 8.261 7.677 0.584 RESID 32 (L): N 123.303 123.303 120.737 2.566 RESID 32 (L): HA 4.146 4.146 4.096 0.050 RESID 32 (L): C 178.653 178.653 179.243 -0.590 RESID 32 (L): CA 57.539 57.539 57.978 -0.439 RESID 32 (L): CB 42.175 42.175 41.491 0.684 RESID 32 (L): H 8.400 8.400 8.010 0.390 RESID 33 (G): N 107.221 107.221 106.589 0.632 RESID 33 (G): C 175.646 175.646 175.510 0.136 RESID 33 (G): CA 47.342 47.342 47.246 0.096 RESID 33 (G): H 8.582 8.582 8.779 -0.197 RESID 34 (A): N 123.643 123.643 123.923 -0.280 RESID 34 (A): HA 4.165 4.165 4.258 -0.093 RESID 34 (A): C 180.302 180.302 179.856 0.446 RESID 34 (A): CA 54.422 54.422 54.761 -0.339 RESID 34 (A): CB 18.645 18.645 18.529 0.116 RESID 34 (A): H 8.012 8.012 7.774 0.238 RESID 35 (S): N 115.942 115.942 115.677 0.265 RESID 35 (S): HA 4.342 4.342 4.252 0.090 RESID 35 (S): C 176.430 176.430 176.844 -0.414 RESID 35 (S): CA 61.552 61.552 61.923 -0.371 RESID 35 (S): CB 63.404 63.404 62.821 0.583 RESID 35 (S): H 8.021 8.021 8.441 -0.420 RESID 36 (I): N 121.829 121.829 122.809 -0.980 RESID 36 (I): HA 3.855 3.855 3.810 0.045 RESID 36 (I): C 177.310 177.310 177.431 -0.121 RESID 36 (I): CA 64.467 64.467 63.362 1.105 RESID 36 (I): CB 37.790 37.790 37.539 0.251 RESID 36 (I): H 8.170 8.170 8.515 -0.345 RESID 37 (K): N 120.804 120.804 120.977 -0.173 RESID 37 (K): HA 3.998 3.998 3.977 0.021 RESID 37 (K): C 178.932 178.932 179.338 -0.406 RESID 37 (K): CA 59.665 59.665 60.455 -0.790 RESID 37 (K): CB 32.400 32.400 32.160 0.240 RESID 37 (K): H 8.039 8.039 8.002 0.037 RESID 38 (G): N 107.479 107.479 106.465 1.014 RESID 38 (G): C 176.690 176.690 176.106 0.584 RESID 38 (G): CA 46.426 46.426 46.965 -0.539 RESID 38 (G): H 8.145 8.145 8.368 -0.223 RESID 39 (F): N 122.726 122.726 122.980 -0.254 RESID 39 (F): HA 4.389 4.389 4.273 0.116 RESID 39 (F): C 176.506 176.506 177.195 -0.689 RESID 39 (F): CA 60.235 60.235 61.319 -1.085 RESID 39 (F): CB 39.354 39.354 39.549 -0.195 RESID 39 (F): H 8.078 8.078 8.007 0.071 RESID 40 (K): N 119.668 119.668 119.564 0.104 RESID 40 (K): HA 3.925 3.925 3.949 -0.024 RESID 40 (K): C 178.275 178.275 178.769 -0.494 RESID 40 (K): CA 58.940 58.940 59.565 -0.625 RESID 40 (K): CB 32.523 32.523 32.428 0.095 RESID 40 (K): H 8.192 8.192 8.998 -0.806 RESID 41 (K): N 120.878 120.878 119.717 1.161 RESID 41 (K): HA 4.109 4.109 4.044 0.065 RESID 41 (K): C 177.740 177.740 178.254 -0.514 RESID 41 (K): CA 58.105 58.105 59.013 -0.908 RESID 41 (K): CB 32.516 32.516 32.418 0.098 RESID 41 (K): H 7.997 7.997 8.155 -0.158 RESID 42 (A): N 122.719 122.719 120.490 2.229 RESID 42 (A): HA 4.213 4.213 4.067 0.146 RESID 42 (A): C 178.450 178.450 178.870 -0.420 RESID 42 (A): CA 53.586 53.586 54.325 -0.739 RESID 42 (A): CB 18.919 18.919 18.868 0.051 RESID 42 (A): H 7.900 7.900 7.526 0.374 RESID 43 (M): N 115.999 115.999 116.352 -0.353 RESID 43 (M): HA 4.415 4.415 4.299 0.116 RESID 43 (M): C 176.270 176.270 177.167 -0.897 RESID 43 (M): CA 55.488 55.488 56.909 -1.421 RESID 43 (M): CB 33.279 33.279 33.500 -0.221 RESID 43 (M): H 7.757 7.757 7.400 0.357 RESID 44 (S): N 115.396 115.396 113.074 2.322 RESID 44 (S): HA 4.463 4.463 4.003 0.460 RESID 44 (S): C 173.950 173.950 174.685 -0.735 RESID 44 (S): CA 58.536 58.536 59.780 -1.244 RESID 44 (S): CB 64.380 64.380 62.027 2.353 RESID 44 (S): H 7.821 7.821 8.405 -0.584 RESID 45 (D): N 123.208 123.208 122.029 1.179 RESID 45 (D): HA 4.576 4.576 4.239 0.337 RESID 45 (D): C 175.990 175.990 175.759 0.231 RESID 45 (D): CA 54.264 54.264 55.954 -1.690 RESID 45 (D): CB 41.410 41.410 40.023 1.387 RESID 45 (D): H 8.293 8.293 8.397 -0.104 RESID 46 (D): N 121.430 121.430 121.520 -0.090 RESID 46 (D): HA 4.542 4.542 4.519 0.023 RESID 46 (D): C 176.060 176.060 175.923 0.137 RESID 46 (D): CA 54.250 54.250 54.189 0.061 RESID 46 (D): CB 41.500 41.500 40.316 1.184 RESID 46 (D): H 8.239 8.239 8.389 -0.150 RESID 47 (E): N 123.031 123.031 118.833 4.198 RESID 47 (E): HA 4.528 4.528 4.115 0.413 RESID 47 (E): CA 54.651 54.651 56.330 -1.679 RESID 47 (E): CB 29.910 29.910 29.317 0.593 RESID 47 (E): H 8.163 8.163 7.851 0.312 N HA C CA CB H RESID 3 (G): 1.364 ----- 0.669 0.616 ----- 0.352 RESID 4 (I): -1.715 0.062 ----- -0.781 1.213 -0.403 RESID 5 (S): -1.370 -0.030 0.750 -1.297 1.306 0.275 RESID 6 (I): -0.109 -0.040 -0.455 -0.075 -0.591 0.594 RESID 7 (W): -0.187 0.162 -0.676 -1.587 0.371 -0.365 RESID 8 (Q): -0.531 -0.388 -0.827 0.153 0.114 -1.239 RESID 9 (L): -2.606 -0.076 -0.993 0.099 0.111 -0.593 RESID 10 (L): -2.336 0.069 -1.304 -0.112 0.019 -0.233 RESID 11 (I): -1.694 -0.130 -0.686 -0.531 -0.627 -0.216 RESID 12 (I): -1.590 -0.075 -0.924 -0.393 -0.158 -0.457 RESID 13 (A): -1.337 -0.233 -1.080 0.396 -0.310 -0.364 RESID 14 (V): -2.995 -0.160 -0.768 0.406 -0.532 0.115 RESID 15 (I): -0.636 -0.188 -0.648 0.118 -0.426 -0.048 RESID 16 (V): -1.625 -0.341 -0.499 0.521 0.072 0.131 RESID 17 (V): 0.123 -0.155 -0.488 0.818 0.145 0.123 RESID 18 (L): 1.965 -0.217 -0.289 -0.224 1.014 0.648 RESID 19 (L): -1.471 -0.029 -0.458 -0.013 0.950 -0.038 RESID 20 (F): -0.548 0.253 1.576 -0.292 0.458 -0.205 RESID 21 (G): 4.017 ----- -0.226 1.148 ----- 0.856 RESID 22 (T): 0.129 0.037 ----- 1.365 1.050 0.262 RESID 23 (K): -1.121 -0.262 2.092 0.922 -2.470 -0.229 RESID 24 (K): -2.163 -0.182 -0.192 -1.207 0.454 0.174 RESID 25 (L): -1.966 0.038 -1.226 -1.426 1.509 -0.317 RESID 26 (G): 2.568 ----- -0.215 -0.307 ----- -0.075 RESID 27 (S): 1.065 -0.043 -0.818 -0.189 0.020 0.746 RESID 28 (I): 6.323 -0.383 -0.595 -0.206 0.310 -0.783 RESID 29 (G): 0.425 ----- -1.608 -1.116 ----- -0.072 RESID 30 (S): -0.469 0.108 -0.868 -1.131 0.559 -0.155 RESID 31 (D): -0.457 0.118 -1.087 -1.533 0.271 0.584 RESID 32 (L): 2.566 0.050 -0.590 -0.439 0.684 0.390 RESID 33 (G): 0.632 ----- 0.136 0.096 ----- -0.197 RESID 34 (A): -0.280 -0.093 0.446 -0.339 0.116 0.238 RESID 35 (S): 0.265 0.090 -0.414 -0.371 0.583 -0.420 RESID 36 (I): -0.980 0.045 -0.121 1.105 0.251 -0.345 RESID 37 (K): -0.173 0.021 -0.406 -0.790 0.240 0.037 RESID 38 (G): 1.014 ----- 0.584 -0.539 ----- -0.223 RESID 39 (F): -0.254 0.116 -0.689 -1.085 -0.195 0.071 RESID 40 (K): 0.104 -0.024 -0.494 -0.625 0.095 -0.806 RESID 41 (K): 1.161 0.065 -0.514 -0.908 0.098 -0.158 RESID 42 (A): 2.229 0.146 -0.420 -0.739 0.051 0.374 RESID 43 (M): -0.353 0.116 -0.897 -1.421 -0.221 0.357 RESID 44 (S): 2.322 0.460 -0.735 -1.244 2.353 -0.584 RESID 45 (D): 1.179 0.337 0.231 -1.690 1.387 -0.104 RESID 46 (D): -0.090 0.023 0.137 0.061 1.184 -0.150 RESID 47 (E): 4.198 0.413 ----- -1.679 0.593 0.312 DATA CS_STAT_INFO N RMS: 1.860 ppm Count: 46 Average Difference: -0.097 +/- 1.878 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 53 Average Difference: -0.028 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 0.801 ppm Count: 43 Average Difference: 0.377 +/- 0.715 ppm DATA CS_STAT_INFO CA RMS: 0.870 ppm Count: 46 Average Difference: 0.345 +/- 0.807 ppm DATA CS_STAT_INFO CB RMS: 0.836 ppm Count: 39 Average Difference: -0.309 +/- 0.787 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 46 Average Difference: 0.036 +/- 0.432 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.485 109.485 107.181 2.304 RESID 2 (G): C 174.370 174.370 174.938 -0.568 RESID 2 (G): CA 46.411 46.411 44.702 1.709 RESID 2 (G): H 8.713 8.713 8.228 0.485 RESID 3 (G): N 108.308 108.308 107.146 1.162 RESID 3 (G): C 173.840 173.840 175.466 -1.626 RESID 3 (G): CA 45.276 45.276 45.820 -0.544 RESID 3 (G): H 8.326 8.326 8.514 -0.188 RESID 4 (I): N 120.682 120.682 118.667 2.015 RESID 4 (I): HA 4.330 4.330 4.068 0.262 RESID 4 (I): CA 60.610 60.610 62.666 -2.057 RESID 4 (I): CB 39.100 39.100 38.616 0.484 RESID 4 (I): H 7.605 7.605 8.110 -0.505 RESID 5 (S): N 121.157 121.157 112.401 8.756 RESID 5 (S): HA 4.676 4.676 4.574 0.102 RESID 5 (S): C 175.720 175.720 174.375 1.345 RESID 5 (S): CA 57.000 57.000 57.880 -0.880 RESID 5 (S): CB 65.760 65.760 64.818 0.942 RESID 5 (S): H 8.167 8.167 7.937 0.230 RESID 6 (I): N 123.227 123.227 122.831 0.396 RESID 6 (I): HA 3.771 3.771 4.443 -0.672 RESID 6 (I): C 176.660 176.660 177.247 -0.587 RESID 6 (I): CA 63.890 63.890 62.187 1.703 RESID 6 (I): CB 37.173 37.173 39.146 -1.973 RESID 6 (I): H 9.080 9.080 8.439 0.641 RESID 7 (W): N 119.286 119.286 121.381 -2.095 RESID 7 (W): HA 4.365 4.365 4.321 0.044 RESID 7 (W): C 177.800 177.800 177.512 0.288 RESID 7 (W): CA 59.411 59.411 60.935 -1.524 RESID 7 (W): CB 29.263 29.263 28.888 0.375 RESID 7 (W): H 7.536 7.536 8.394 -0.858 RESID 8 (Q): N 117.821 117.821 117.481 0.340 RESID 8 (Q): HA 3.732 3.732 3.993 -0.261 RESID 8 (Q): C 177.765 177.765 178.271 -0.506 RESID 8 (Q): CA 59.367 59.367 59.308 0.059 RESID 8 (Q): CB 28.094 28.094 27.801 0.293 RESID 8 (Q): H 7.132 7.132 8.713 -1.581 RESID 9 (L): N 118.175 118.175 120.292 -2.117 RESID 9 (L): HA 3.916 3.916 3.951 -0.035 RESID 9 (L): C 178.096 178.096 178.868 -0.772 RESID 9 (L): CA 58.057 58.057 57.578 0.479 RESID 9 (L): CB 41.803 41.803 41.575 0.228 RESID 9 (L): H 7.680 7.680 7.658 0.022 RESID 10 (L): N 118.370 118.370 120.359 -1.989 RESID 10 (L): HA 3.954 3.954 3.800 0.154 RESID 10 (L): C 177.930 177.930 178.976 -1.046 RESID 10 (L): CA 58.215 58.215 58.231 -0.016 RESID 10 (L): CB 41.770 41.770 41.637 0.133 RESID 10 (L): H 8.182 8.182 8.068 0.114 RESID 11 (I): N 117.907 117.907 119.374 -1.467 RESID 11 (I): HA 3.616 3.616 3.435 0.181 RESID 11 (I): C 177.370 177.370 177.840 -0.470 RESID 11 (I): CA 65.245 65.245 65.755 -0.510 RESID 11 (I): CB 37.290 37.290 37.794 -0.504 RESID 11 (I): H 7.676 7.676 7.248 0.428 RESID 12 (I): N 118.851 118.851 120.145 -1.294 RESID 12 (I): HA 3.525 3.525 3.560 -0.035 RESID 12 (I): C 176.908 176.908 177.778 -0.870 RESID 12 (I): CA 65.463 65.463 65.560 -0.097 RESID 12 (I): CB 37.450 37.450 37.651 -0.201 RESID 12 (I): H 7.756 7.756 7.917 -0.161 RESID 13 (A): N 121.114 121.114 122.523 -1.409 RESID 13 (A): HA 3.822 3.822 4.029 -0.207 RESID 13 (A): C 178.605 178.605 179.576 -0.971 RESID 13 (A): CA 55.753 55.753 55.426 0.327 RESID 13 (A): CB 17.799 17.799 18.100 -0.301 RESID 13 (A): H 8.367 8.367 8.762 -0.395 RESID 14 (V): N 116.560 116.560 119.829 -3.269 RESID 14 (V): HA 3.418 3.418 3.646 -0.228 RESID 14 (V): C 177.236 177.236 177.803 -0.567 RESID 14 (V): CA 67.304 67.304 66.511 0.793 RESID 14 (V): CB 31.360 31.360 31.510 -0.150 RESID 14 (V): H 8.164 8.164 7.863 0.301 RESID 15 (I): N 119.573 119.573 117.324 2.249 RESID 15 (I): HA 3.517 3.517 3.712 -0.195 RESID 15 (I): C 177.490 177.490 177.766 -0.276 RESID 15 (I): CA 65.828 65.828 65.376 0.452 RESID 15 (I): CB 37.364 37.364 37.312 0.052 RESID 15 (I): H 8.045 8.045 7.669 0.376 RESID 16 (V): N 118.777 118.777 121.285 -2.508 RESID 16 (V): HA 3.597 3.597 3.796 -0.199 RESID 16 (V): C 177.993 177.993 178.363 -0.370 RESID 16 (V): CA 67.680 67.680 67.170 0.510 RESID 16 (V): CB 31.240 31.240 31.790 -0.550 RESID 16 (V): H 8.481 8.481 8.047 0.434 RESID 17 (V): N 120.072 120.072 119.917 0.155 RESID 17 (V): HA 3.602 3.602 3.628 -0.026 RESID 17 (V): C 178.199 178.199 178.061 0.138 RESID 17 (V): CA 67.426 67.426 66.813 0.613 RESID 17 (V): CB 31.187 31.187 31.749 -0.562 RESID 17 (V): H 8.329 8.329 8.126 0.203 RESID 18 (L): N 120.167 120.167 118.102 2.065 RESID 18 (L): HA 4.012 4.012 4.174 -0.162 RESID 18 (L): C 178.985 178.985 178.966 0.019 RESID 18 (L): CA 58.130 58.130 58.299 -0.169 RESID 18 (L): CB 42.045 42.045 41.149 0.896 RESID 18 (L): H 8.413 8.413 7.698 0.715 RESID 19 (L): N 118.603 118.603 119.964 -1.361 RESID 19 (L): HA 3.984 3.984 4.000 -0.016 RESID 19 (L): C 178.510 178.510 178.928 -0.418 RESID 19 (L): CA 57.831 57.831 57.810 0.021 RESID 19 (L): CB 42.406 42.406 41.424 0.982 RESID 19 (L): H 8.420 8.420 8.413 0.007 RESID 20 (F): N 116.154 116.154 116.720 -0.566 RESID 20 (F): HA 4.508 4.508 4.238 0.270 RESID 20 (F): C 178.062 178.062 176.509 1.553 RESID 20 (F): CA 60.202 60.202 60.505 -0.303 RESID 20 (F): CB 40.126 40.126 39.701 0.425 RESID 20 (F): H 8.451 8.451 8.611 -0.160 RESID 21 (G): N 108.705 108.705 104.616 4.089 RESID 21 (G): C 173.997 173.997 174.455 -0.458 RESID 21 (G): CA 46.189 46.189 44.965 1.224 RESID 21 (G): H 8.754 8.754 7.815 0.939 RESID 22 (T): N 111.556 111.556 111.032 0.524 RESID 22 (T): HA 4.080 4.080 3.936 0.144 RESID 22 (T): CA 64.722 64.722 63.462 1.260 RESID 22 (T): CB 69.150 69.150 68.060 1.090 RESID 22 (T): H 8.190 8.190 8.009 0.181 RESID 23 (K): N 121.733 121.733 120.576 1.157 RESID 23 (K): HA 4.175 4.175 4.469 -0.294 RESID 23 (K): C 178.622 178.622 176.722 1.900 RESID 23 (K): CA 58.378 58.378 56.909 1.469 RESID 23 (K): CB 31.639 31.639 33.837 -2.198 RESID 23 (K): H 8.165 8.165 8.438 -0.273 RESID 24 (K): N 118.854 118.854 121.347 -2.493 RESID 24 (K): HA 4.246 4.246 4.422 -0.176 RESID 24 (K): C 177.705 177.705 178.177 -0.472 RESID 24 (K): CA 57.026 57.026 58.611 -1.585 RESID 24 (K): CB 32.471 32.471 32.407 0.064 RESID 24 (K): H 8.144 8.144 8.174 -0.030 RESID 25 (L): N 118.583 118.583 119.693 -1.110 RESID 25 (L): HA 4.148 4.148 4.072 0.076 RESID 25 (L): C 177.815 177.815 178.812 -0.997 RESID 25 (L): CA 56.511 56.511 57.960 -1.449 RESID 25 (L): CB 41.955 41.955 40.623 1.332 RESID 25 (L): H 7.820 7.820 8.082 -0.262 RESID 26 (G): N 106.160 106.160 103.649 2.511 RESID 26 (G): C 175.013 175.013 175.573 -0.560 RESID 26 (G): CA 46.414 46.414 46.449 -0.035 RESID 26 (G): H 8.146 8.146 8.308 -0.162 RESID 27 (S): N 116.361 116.361 115.971 0.390 RESID 27 (S): HA 4.441 4.441 4.469 -0.028 RESID 27 (S): C 175.407 175.407 175.829 -0.422 RESID 27 (S): CA 59.665 59.665 60.502 -0.837 RESID 27 (S): CB 63.672 63.672 63.986 -0.314 RESID 27 (S): H 8.046 8.046 7.727 0.319 RESID 28 (I): N 121.108 121.108 116.325 4.783 RESID 28 (I): HA 4.090 4.090 4.357 -0.267 RESID 28 (I): C 176.733 176.733 177.317 -0.584 RESID 28 (I): CA 62.883 62.883 63.222 -0.339 RESID 28 (I): CB 38.348 38.348 38.433 -0.085 RESID 28 (I): H 7.847 7.847 8.713 -0.866 RESID 29 (G): N 109.304 109.304 108.912 0.392 RESID 29 (G): C 174.534 174.534 176.010 -1.476 RESID 29 (G): CA 46.278 46.278 47.695 -1.417 RESID 29 (G): H 8.329 8.329 8.393 -0.064 RESID 30 (S): N 115.814 115.814 116.511 -0.697 RESID 30 (S): HA 4.301 4.301 4.129 0.172 RESID 30 (S): C 175.445 175.445 176.291 -0.846 RESID 30 (S): CA 60.378 60.378 61.803 -1.425 RESID 30 (S): CB 63.575 63.575 63.014 0.561 RESID 30 (S): H 8.026 8.026 8.036 -0.010 RESID 31 (D): N 122.351 122.351 122.548 -0.197 RESID 31 (D): HA 4.648 4.648 4.613 0.035 RESID 31 (D): C 177.501 177.501 178.101 -0.600 RESID 31 (D): CA 55.138 55.138 56.306 -1.167 RESID 31 (D): CB 40.847 40.847 40.901 -0.054 RESID 31 (D): H 8.261 8.261 7.589 0.672 RESID 32 (L): N 123.303 123.303 120.981 2.322 RESID 32 (L): HA 4.146 4.146 4.136 0.010 RESID 32 (L): C 178.653 178.653 179.193 -0.540 RESID 32 (L): CA 57.539 57.539 57.806 -0.267 RESID 32 (L): CB 42.175 42.175 41.641 0.534 RESID 32 (L): H 8.400 8.400 8.243 0.157 RESID 33 (G): N 107.221 107.221 106.464 0.757 RESID 33 (G): C 175.646 175.646 175.451 0.195 RESID 33 (G): CA 47.342 47.342 47.302 0.040 RESID 33 (G): H 8.582 8.582 8.770 -0.188 RESID 34 (A): N 123.643 123.643 123.756 -0.113 RESID 34 (A): HA 4.165 4.165 4.190 -0.025 RESID 34 (A): C 180.302 180.302 179.586 0.716 RESID 34 (A): CA 54.422 54.422 54.838 -0.416 RESID 34 (A): CB 18.645 18.645 18.264 0.382 RESID 34 (A): H 8.012 8.012 7.665 0.347 RESID 35 (S): N 115.942 115.942 115.112 0.830 RESID 35 (S): HA 4.342 4.342 4.278 0.064 RESID 35 (S): C 176.430 176.430 176.922 -0.492 RESID 35 (S): CA 61.552 61.552 61.391 0.161 RESID 35 (S): CB 63.404 63.404 62.926 0.478 RESID 35 (S): H 8.021 8.021 8.090 -0.069 RESID 36 (I): N 121.829 121.829 122.667 -0.838 RESID 36 (I): HA 3.855 3.855 3.863 -0.008 RESID 36 (I): C 177.310 177.310 177.457 -0.147 RESID 36 (I): CA 64.467 64.467 63.290 1.177 RESID 36 (I): CB 37.790 37.790 37.691 0.099 RESID 36 (I): H 8.170 8.170 8.379 -0.209 RESID 37 (K): N 120.804 120.804 121.377 -0.573 RESID 37 (K): HA 3.998 3.998 3.900 0.098 RESID 37 (K): C 178.932 178.932 179.177 -0.245 RESID 37 (K): CA 59.665 59.665 60.575 -0.910 RESID 37 (K): CB 32.400 32.400 32.176 0.224 RESID 37 (K): H 8.039 8.039 8.219 -0.180 RESID 38 (G): N 107.479 107.479 106.460 1.019 RESID 38 (G): C 176.690 176.690 176.005 0.685 RESID 38 (G): CA 46.426 46.426 46.962 -0.535 RESID 38 (G): H 8.145 8.145 8.229 -0.084 RESID 39 (F): N 122.726 122.726 123.529 -0.803 RESID 39 (F): HA 4.389 4.389 4.189 0.200 RESID 39 (F): C 176.506 176.506 177.096 -0.590 RESID 39 (F): CA 60.235 60.235 61.249 -1.014 RESID 39 (F): CB 39.354 39.354 39.478 -0.124 RESID 39 (F): H 8.078 8.078 8.025 0.053 RESID 40 (K): N 119.668 119.668 119.367 0.301 RESID 40 (K): HA 3.925 3.925 3.949 -0.024 RESID 40 (K): C 178.275 178.275 178.832 -0.557 RESID 40 (K): CA 58.940 58.940 59.834 -0.894 RESID 40 (K): CB 32.523 32.523 32.375 0.148 RESID 40 (K): H 8.192 8.192 9.048 -0.856 RESID 41 (K): N 120.878 120.878 119.002 1.876 RESID 41 (K): HA 4.109 4.109 4.022 0.087 RESID 41 (K): C 177.740 177.740 177.627 0.113 RESID 41 (K): CA 58.105 58.105 58.998 -0.893 RESID 41 (K): CB 32.516 32.516 32.408 0.107 RESID 41 (K): H 7.997 7.997 8.254 -0.257 RESID 42 (A): N 122.719 122.719 120.928 1.791 RESID 42 (A): HA 4.213 4.213 4.109 0.104 RESID 42 (A): C 178.450 178.450 179.076 -0.626 RESID 42 (A): CA 53.586 53.586 53.995 -0.409 RESID 42 (A): CB 18.919 18.919 18.692 0.227 RESID 42 (A): H 7.900 7.900 7.606 0.294 RESID 43 (M): N 115.999 115.999 116.036 -0.037 RESID 43 (M): HA 4.415 4.415 4.349 0.066 RESID 43 (M): C 176.270 176.270 176.602 -0.332 RESID 43 (M): CA 55.488 55.488 54.886 0.602 RESID 43 (M): CB 33.279 33.279 32.811 0.468 RESID 43 (M): H 7.757 7.757 7.781 -0.024 RESID 44 (S): N 115.396 115.396 116.195 -0.799 RESID 44 (S): HA 4.463 4.463 4.436 0.027 RESID 44 (S): C 173.950 173.950 174.010 -0.060 RESID 44 (S): CA 58.536 58.536 59.593 -1.057 RESID 44 (S): CB 64.380 64.380 63.951 0.429 RESID 44 (S): H 7.821 7.821 7.921 -0.100 RESID 45 (D): N 123.208 123.208 120.321 2.887 RESID 45 (D): HA 4.576 4.576 4.744 -0.168 RESID 45 (D): C 175.990 175.990 176.655 -0.665 RESID 45 (D): CA 54.264 54.264 54.695 -0.431 RESID 45 (D): CB 41.410 41.410 41.716 -0.306 RESID 45 (D): H 8.293 8.293 8.383 -0.090 RESID 46 (D): N 121.430 121.430 122.455 -1.025 RESID 46 (D): HA 4.542 4.542 4.585 -0.043 RESID 46 (D): C 176.060 176.060 175.789 0.271 RESID 46 (D): CA 54.250 54.250 53.280 0.970 RESID 46 (D): CB 41.500 41.500 39.498 2.002 RESID 46 (D): H 8.239 8.239 8.499 -0.260 RESID 47 (E): N 123.031 123.031 121.158 1.873 RESID 47 (E): HA 4.528 4.528 4.319 0.208 RESID 47 (E): CA 54.651 54.651 55.601 -0.950 RESID 47 (E): CB 29.910 29.910 29.877 0.033 RESID 47 (E): H 8.163 8.163 7.891 0.272 N HA C CA CB H RESID 3 (G): 1.162 ----- -1.626 -0.544 ----- -0.188 RESID 4 (I): 2.015 0.262 ----- -2.057 0.484 -0.505 RESID 5 (S): 8.756 0.102 1.345 -0.880 0.942 0.230 RESID 6 (I): 0.396 -0.672 -0.587 1.703 -1.973 0.641 RESID 7 (W): -2.095 0.044 0.288 -1.524 0.375 -0.858 RESID 8 (Q): 0.340 -0.261 -0.506 0.059 0.293 -1.581 RESID 9 (L): -2.117 -0.035 -0.772 0.479 0.228 0.022 RESID 10 (L): -1.989 0.154 -1.046 -0.016 0.133 0.114 RESID 11 (I): -1.467 0.181 -0.470 -0.510 -0.504 0.428 RESID 12 (I): -1.294 -0.035 -0.870 -0.097 -0.201 -0.161 RESID 13 (A): -1.409 -0.207 -0.971 0.327 -0.301 -0.395 RESID 14 (V): -3.269 -0.228 -0.567 0.793 -0.150 0.301 RESID 15 (I): 2.249 -0.195 -0.276 0.452 0.052 0.376 RESID 16 (V): -2.508 -0.199 -0.370 0.510 -0.550 0.434 RESID 17 (V): 0.155 -0.026 0.138 0.613 -0.562 0.203 RESID 18 (L): 2.065 -0.162 0.019 -0.169 0.896 0.715 RESID 19 (L): -1.361 -0.016 -0.418 0.021 0.982 0.007 RESID 20 (F): -0.566 0.270 1.553 -0.303 0.425 -0.160 RESID 21 (G): 4.089 ----- -0.458 1.224 ----- 0.939 RESID 22 (T): 0.524 0.144 ----- 1.260 1.090 0.181 RESID 23 (K): 1.157 -0.294 1.900 1.469 -2.198 -0.273 RESID 24 (K): -2.493 -0.176 -0.472 -1.585 0.064 -0.030 RESID 25 (L): -1.110 0.076 -0.997 -1.449 1.332 -0.262 RESID 26 (G): 2.511 ----- -0.560 -0.035 ----- -0.162 RESID 27 (S): 0.390 -0.028 -0.422 -0.837 -0.314 0.319 RESID 28 (I): 4.783 -0.267 -0.584 -0.339 -0.085 -0.866 RESID 29 (G): 0.392 ----- -1.476 -1.417 ----- -0.064 RESID 30 (S): -0.697 0.172 -0.846 -1.425 0.561 -0.010 RESID 31 (D): -0.197 0.035 -0.600 -1.167 -0.054 0.672 RESID 32 (L): 2.322 0.010 -0.540 -0.267 0.534 0.157 RESID 33 (G): 0.757 ----- 0.195 0.040 ----- -0.188 RESID 34 (A): -0.113 -0.025 0.716 -0.416 0.382 0.347 RESID 35 (S): 0.830 0.064 -0.492 0.161 0.478 -0.069 RESID 36 (I): -0.838 -0.008 -0.147 1.177 0.099 -0.209 RESID 37 (K): -0.573 0.098 -0.245 -0.910 0.224 -0.180 RESID 38 (G): 1.019 ----- 0.685 -0.535 ----- -0.084 RESID 39 (F): -0.803 0.200 -0.590 -1.014 -0.124 0.053 RESID 40 (K): 0.301 -0.024 -0.557 -0.894 0.148 -0.856 RESID 41 (K): 1.876 0.087 0.113 -0.893 0.107 -0.257 RESID 42 (A): 1.791 0.104 -0.626 -0.409 0.227 0.294 RESID 43 (M): -0.037 0.066 -0.332 0.602 0.468 -0.024 RESID 44 (S): -0.799 0.027 -0.060 -1.057 0.429 -0.100 RESID 45 (D): 2.887 -0.168 -0.665 -0.431 -0.306 -0.090 RESID 46 (D): -1.025 -0.043 0.271 0.970 2.002 -0.260 RESID 47 (E): 1.873 0.208 ----- -0.950 0.033 0.272 DATA CS_STAT_INFO N RMS: 2.188 ppm Count: 46 Average Difference: -0.439 +/- 2.168 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 53 Average Difference: -0.031 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 0.757 ppm Count: 43 Average Difference: 0.291 +/- 0.708 ppm DATA CS_STAT_INFO CA RMS: 0.942 ppm Count: 46 Average Difference: 0.186 +/- 0.933 ppm DATA CS_STAT_INFO CB RMS: 0.748 ppm Count: 39 Average Difference: -0.145 +/- 0.744 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 46 Average Difference: 0.014 +/- 0.455 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.485 109.485 109.452 0.033 RESID 2 (G): C 174.370 174.370 174.669 -0.299 RESID 2 (G): CA 46.411 46.411 45.338 1.073 RESID 2 (G): H 8.713 8.713 8.594 0.119 RESID 3 (G): N 108.308 108.308 106.640 1.668 RESID 3 (G): C 173.840 173.840 173.408 0.432 RESID 3 (G): CA 45.276 45.276 44.720 0.556 RESID 3 (G): H 8.326 8.326 7.463 0.863 RESID 4 (I): N 120.682 120.682 122.639 -1.957 RESID 4 (I): HA 4.330 4.330 4.339 -0.009 RESID 4 (I): CA 60.610 60.610 61.122 -0.512 RESID 4 (I): CB 39.100 39.100 38.163 0.937 RESID 4 (I): H 7.605 7.605 7.978 -0.373 RESID 5 (S): N 121.157 121.157 122.818 -1.661 RESID 5 (S): HA 4.676 4.676 4.775 -0.099 RESID 5 (S): C 175.720 175.720 175.064 0.656 RESID 5 (S): CA 57.000 57.000 57.863 -0.863 RESID 5 (S): CB 65.760 65.760 64.942 0.818 RESID 5 (S): H 8.167 8.167 8.335 -0.168 RESID 6 (I): N 123.227 123.227 123.002 0.225 RESID 6 (I): HA 3.771 3.771 4.348 -0.577 RESID 6 (I): C 176.660 176.660 177.219 -0.559 RESID 6 (I): CA 63.890 63.890 62.529 1.361 RESID 6 (I): CB 37.173 37.173 38.698 -1.525 RESID 6 (I): H 9.080 9.080 8.382 0.698 RESID 7 (W): N 119.286 119.286 122.088 -2.802 RESID 7 (W): HA 4.365 4.365 4.273 0.092 RESID 7 (W): C 177.800 177.800 177.544 0.256 RESID 7 (W): CA 59.411 59.411 61.060 -1.649 RESID 7 (W): CB 29.263 29.263 28.965 0.298 RESID 7 (W): H 7.536 7.536 8.144 -0.608 RESID 8 (Q): N 117.821 117.821 117.615 0.206 RESID 8 (Q): HA 3.732 3.732 3.809 -0.077 RESID 8 (Q): C 177.765 177.765 178.490 -0.725 RESID 8 (Q): CA 59.367 59.367 58.836 0.531 RESID 8 (Q): CB 28.094 28.094 28.268 -0.174 RESID 8 (Q): H 7.132 7.132 8.493 -1.361 RESID 9 (L): N 118.175 118.175 120.363 -2.188 RESID 9 (L): HA 3.916 3.916 3.977 -0.061 RESID 9 (L): C 178.096 178.096 178.900 -0.804 RESID 9 (L): CA 58.057 58.057 57.390 0.667 RESID 9 (L): CB 41.803 41.803 41.611 0.192 RESID 9 (L): H 7.680 7.680 7.524 0.156 RESID 10 (L): N 118.370 118.370 121.133 -2.763 RESID 10 (L): HA 3.954 3.954 3.826 0.128 RESID 10 (L): C 177.930 177.930 178.693 -0.763 RESID 10 (L): CA 58.215 58.215 58.294 -0.078 RESID 10 (L): CB 41.770 41.770 41.795 -0.025 RESID 10 (L): H 8.182 8.182 8.195 -0.013 RESID 11 (I): N 117.907 117.907 119.206 -1.299 RESID 11 (I): HA 3.616 3.616 3.487 0.129 RESID 11 (I): C 177.370 177.370 178.021 -0.651 RESID 11 (I): CA 65.245 65.245 65.648 -0.403 RESID 11 (I): CB 37.290 37.290 37.489 -0.199 RESID 11 (I): H 7.676 7.676 7.245 0.431 RESID 12 (I): N 118.851 118.851 120.374 -1.523 RESID 12 (I): HA 3.525 3.525 3.641 -0.116 RESID 12 (I): C 176.908 176.908 177.804 -0.896 RESID 12 (I): CA 65.463 65.463 63.735 1.728 RESID 12 (I): CB 37.450 37.450 36.940 0.510 RESID 12 (I): H 7.756 7.756 7.630 0.126 RESID 13 (A): N 121.114 121.114 122.441 -1.327 RESID 13 (A): HA 3.822 3.822 4.056 -0.234 RESID 13 (A): C 178.605 178.605 180.020 -1.415 RESID 13 (A): CA 55.753 55.753 55.382 0.371 RESID 13 (A): CB 17.799 17.799 18.078 -0.280 RESID 13 (A): H 8.367 8.367 8.836 -0.469 RESID 14 (V): N 116.560 116.560 119.489 -2.929 RESID 14 (V): HA 3.418 3.418 3.659 -0.241 RESID 14 (V): C 177.236 177.236 177.956 -0.720 RESID 14 (V): CA 67.304 67.304 66.936 0.368 RESID 14 (V): CB 31.360 31.360 31.360 -0.000 RESID 14 (V): H 8.164 8.164 7.940 0.224 RESID 15 (I): N 119.573 119.573 117.501 2.072 RESID 15 (I): HA 3.517 3.517 3.747 -0.230 RESID 15 (I): C 177.490 177.490 177.934 -0.444 RESID 15 (I): CA 65.828 65.828 65.276 0.552 RESID 15 (I): CB 37.364 37.364 37.233 0.132 RESID 15 (I): H 8.045 8.045 7.698 0.347 RESID 16 (V): N 118.777 118.777 121.271 -2.494 RESID 16 (V): HA 3.597 3.597 3.891 -0.294 RESID 16 (V): C 177.993 177.993 178.299 -0.306 RESID 16 (V): CA 67.680 67.680 67.200 0.480 RESID 16 (V): CB 31.240 31.240 31.362 -0.122 RESID 16 (V): H 8.481 8.481 8.214 0.267 RESID 17 (V): N 120.072 120.072 120.186 -0.114 RESID 17 (V): HA 3.602 3.602 3.703 -0.101 RESID 17 (V): C 178.199 178.199 178.033 0.166 RESID 17 (V): CA 67.426 67.426 67.133 0.293 RESID 17 (V): CB 31.187 31.187 31.512 -0.325 RESID 17 (V): H 8.329 8.329 8.159 0.170 RESID 18 (L): N 120.167 120.167 118.501 1.666 RESID 18 (L): HA 4.012 4.012 4.132 -0.120 RESID 18 (L): C 178.985 178.985 178.986 -0.001 RESID 18 (L): CA 58.130 58.130 58.277 -0.147 RESID 18 (L): CB 42.045 42.045 41.044 1.001 RESID 18 (L): H 8.413 8.413 7.711 0.702 RESID 19 (L): N 118.603 118.603 118.338 0.265 RESID 19 (L): HA 3.984 3.984 4.050 -0.066 RESID 19 (L): C 178.510 178.510 178.763 -0.253 RESID 19 (L): CA 57.831 57.831 57.608 0.223 RESID 19 (L): CB 42.406 42.406 41.603 0.802 RESID 19 (L): H 8.420 8.420 8.224 0.196 RESID 20 (F): N 116.154 116.154 118.152 -1.998 RESID 20 (F): HA 4.508 4.508 4.264 0.244 RESID 20 (F): C 178.062 178.062 177.034 1.028 RESID 20 (F): CA 60.202 60.202 60.651 -0.449 RESID 20 (F): CB 40.126 40.126 39.919 0.207 RESID 20 (F): H 8.451 8.451 8.376 0.075 RESID 21 (G): N 108.705 108.705 105.121 3.584 RESID 21 (G): C 173.997 173.997 173.519 0.478 RESID 21 (G): CA 46.189 46.189 45.125 1.064 RESID 21 (G): H 8.754 8.754 8.138 0.616 RESID 22 (T): N 111.556 111.556 111.244 0.312 RESID 22 (T): HA 4.080 4.080 3.951 0.129 RESID 22 (T): CA 64.722 64.722 62.988 1.734 RESID 22 (T): CB 69.150 69.150 67.873 1.277 RESID 22 (T): H 8.190 8.190 7.789 0.401 RESID 23 (K): N 121.733 121.733 121.599 0.134 RESID 23 (K): HA 4.175 4.175 4.333 -0.158 RESID 23 (K): C 178.622 178.622 176.743 1.879 RESID 23 (K): CA 58.378 58.378 57.383 0.995 RESID 23 (K): CB 31.639 31.639 34.016 -2.377 RESID 23 (K): H 8.165 8.165 8.448 -0.283 RESID 24 (K): N 118.854 118.854 121.222 -2.368 RESID 24 (K): HA 4.246 4.246 4.305 -0.059 RESID 24 (K): C 177.705 177.705 178.355 -0.650 RESID 24 (K): CA 57.026 57.026 58.344 -1.318 RESID 24 (K): CB 32.471 32.471 31.715 0.756 RESID 24 (K): H 8.144 8.144 8.117 0.027 RESID 25 (L): N 118.583 118.583 119.838 -1.255 RESID 25 (L): HA 4.148 4.148 4.039 0.109 RESID 25 (L): C 177.815 177.815 179.023 -1.208 RESID 25 (L): CA 56.511 56.511 58.157 -1.646 RESID 25 (L): CB 41.955 41.955 40.293 1.662 RESID 25 (L): H 7.820 7.820 8.077 -0.257 RESID 26 (G): N 106.160 106.160 103.100 3.060 RESID 26 (G): C 175.013 175.013 175.550 -0.537 RESID 26 (G): CA 46.414 46.414 46.656 -0.242 RESID 26 (G): H 8.146 8.146 8.371 -0.225 RESID 27 (S): N 116.361 116.361 116.395 -0.034 RESID 27 (S): HA 4.441 4.441 4.536 -0.095 RESID 27 (S): C 175.407 175.407 176.312 -0.905 RESID 27 (S): CA 59.665 59.665 60.306 -0.641 RESID 27 (S): CB 63.672 63.672 64.653 -0.981 RESID 27 (S): H 8.046 8.046 7.974 0.072 RESID 28 (I): N 121.108 121.108 118.367 2.741 RESID 28 (I): HA 4.090 4.090 4.353 -0.263 RESID 28 (I): C 176.733 176.733 177.261 -0.528 RESID 28 (I): CA 62.883 62.883 63.896 -1.013 RESID 28 (I): CB 38.348 38.348 37.631 0.717 RESID 28 (I): H 7.847 7.847 8.938 -1.091 RESID 29 (G): N 109.304 109.304 108.855 0.449 RESID 29 (G): C 174.534 174.534 176.287 -1.753 RESID 29 (G): CA 46.278 46.278 47.709 -1.431 RESID 29 (G): H 8.329 8.329 8.308 0.021 RESID 30 (S): N 115.814 115.814 116.962 -1.148 RESID 30 (S): HA 4.301 4.301 4.182 0.119 RESID 30 (S): C 175.445 175.445 176.130 -0.685 RESID 30 (S): CA 60.378 60.378 61.991 -1.613 RESID 30 (S): CB 63.575 63.575 62.678 0.896 RESID 30 (S): H 8.026 8.026 8.073 -0.047 RESID 31 (D): N 122.351 122.351 123.441 -1.090 RESID 31 (D): HA 4.648 4.648 4.527 0.121 RESID 31 (D): C 177.501 177.501 178.345 -0.844 RESID 31 (D): CA 55.138 55.138 56.520 -1.382 RESID 31 (D): CB 40.847 40.847 40.727 0.120 RESID 31 (D): H 8.261 8.261 7.525 0.736 RESID 32 (L): N 123.303 123.303 120.920 2.383 RESID 32 (L): HA 4.146 4.146 4.072 0.074 RESID 32 (L): C 178.653 178.653 179.349 -0.696 RESID 32 (L): CA 57.539 57.539 57.865 -0.326 RESID 32 (L): CB 42.175 42.175 41.592 0.583 RESID 32 (L): H 8.400 8.400 7.843 0.557 RESID 33 (G): N 107.221 107.221 106.606 0.615 RESID 33 (G): C 175.646 175.646 175.556 0.090 RESID 33 (G): CA 47.342 47.342 47.197 0.145 RESID 33 (G): H 8.582 8.582 8.758 -0.176 RESID 34 (A): N 123.643 123.643 123.989 -0.346 RESID 34 (A): HA 4.165 4.165 4.206 -0.041 RESID 34 (A): C 180.302 180.302 179.535 0.767 RESID 34 (A): CA 54.422 54.422 54.774 -0.352 RESID 34 (A): CB 18.645 18.645 18.421 0.224 RESID 34 (A): H 8.012 8.012 7.981 0.031 RESID 35 (S): N 115.942 115.942 114.991 0.951 RESID 35 (S): HA 4.342 4.342 4.253 0.089 RESID 35 (S): C 176.430 176.430 176.813 -0.383 RESID 35 (S): CA 61.552 61.552 61.338 0.214 RESID 35 (S): CB 63.404 63.404 63.057 0.346 RESID 35 (S): H 8.021 8.021 8.514 -0.493 RESID 36 (I): N 121.829 121.829 122.595 -0.766 RESID 36 (I): HA 3.855 3.855 3.880 -0.025 RESID 36 (I): C 177.310 177.310 177.385 -0.075 RESID 36 (I): CA 64.467 64.467 63.336 1.131 RESID 36 (I): CB 37.790 37.790 37.695 0.095 RESID 36 (I): H 8.170 8.170 8.223 -0.053 RESID 37 (K): N 120.804 120.804 121.001 -0.197 RESID 37 (K): HA 3.998 3.998 3.985 0.013 RESID 37 (K): C 178.932 178.932 179.361 -0.429 RESID 37 (K): CA 59.665 59.665 60.344 -0.679 RESID 37 (K): CB 32.400 32.400 32.153 0.247 RESID 37 (K): H 8.039 8.039 8.038 0.001 RESID 38 (G): N 107.479 107.479 106.592 0.887 RESID 38 (G): C 176.690 176.690 176.192 0.498 RESID 38 (G): CA 46.426 46.426 47.008 -0.582 RESID 38 (G): H 8.145 8.145 8.363 -0.218 RESID 39 (F): N 122.726 122.726 123.133 -0.407 RESID 39 (F): HA 4.389 4.389 4.313 0.076 RESID 39 (F): C 176.506 176.506 177.223 -0.717 RESID 39 (F): CA 60.235 60.235 60.640 -0.405 RESID 39 (F): CB 39.354 39.354 39.437 -0.083 RESID 39 (F): H 8.078 8.078 8.031 0.047 RESID 40 (K): N 119.668 119.668 119.159 0.509 RESID 40 (K): HA 3.925 3.925 3.836 0.089 RESID 40 (K): C 178.275 178.275 178.711 -0.436 RESID 40 (K): CA 58.940 58.940 59.757 -0.817 RESID 40 (K): CB 32.523 32.523 32.367 0.156 RESID 40 (K): H 8.192 8.192 8.988 -0.796 RESID 41 (K): N 120.878 120.878 119.490 1.388 RESID 41 (K): HA 4.109 4.109 3.998 0.111 RESID 41 (K): C 177.740 177.740 178.800 -1.060 RESID 41 (K): CA 58.105 58.105 59.298 -1.193 RESID 41 (K): CB 32.516 32.516 32.444 0.072 RESID 41 (K): H 7.997 7.997 8.260 -0.263 RESID 42 (A): N 122.719 122.719 121.084 1.635 RESID 42 (A): HA 4.213 4.213 4.048 0.165 RESID 42 (A): C 178.450 178.450 178.913 -0.463 RESID 42 (A): CA 53.586 53.586 54.436 -0.850 RESID 42 (A): CB 18.919 18.919 18.644 0.275 RESID 42 (A): H 7.900 7.900 7.591 0.309 RESID 43 (M): N 115.999 115.999 116.715 -0.716 RESID 43 (M): HA 4.415 4.415 4.212 0.203 RESID 43 (M): C 176.270 176.270 177.514 -1.244 RESID 43 (M): CA 55.488 55.488 56.830 -1.342 RESID 43 (M): CB 33.279 33.279 33.410 -0.131 RESID 43 (M): H 7.757 7.757 7.580 0.177 RESID 44 (S): N 115.396 115.396 115.144 0.252 RESID 44 (S): HA 4.463 4.463 4.000 0.463 RESID 44 (S): C 173.950 173.950 174.425 -0.475 RESID 44 (S): CA 58.536 58.536 61.011 -2.475 RESID 44 (S): CB 64.380 64.380 61.562 2.818 RESID 44 (S): H 7.821 7.821 8.418 -0.597 RESID 45 (D): N 123.208 123.208 122.916 0.292 RESID 45 (D): HA 4.576 4.576 4.451 0.125 RESID 45 (D): C 175.990 175.990 175.004 0.986 RESID 45 (D): CA 54.264 54.264 55.829 -1.565 RESID 45 (D): CB 41.410 41.410 39.523 1.887 RESID 45 (D): H 8.293 8.293 8.392 -0.099 RESID 46 (D): N 121.430 121.430 118.576 2.854 RESID 46 (D): HA 4.542 4.542 4.616 -0.074 RESID 46 (D): C 176.060 176.060 175.668 0.392 RESID 46 (D): CA 54.250 54.250 53.771 0.479 RESID 46 (D): CB 41.500 41.500 40.268 1.232 RESID 46 (D): H 8.239 8.239 8.206 0.033 RESID 47 (E): N 123.031 123.031 116.790 6.241 RESID 47 (E): HA 4.528 4.528 4.112 0.416 RESID 47 (E): CA 54.651 54.651 56.409 -1.758 RESID 47 (E): CB 29.910 29.910 28.136 1.774 RESID 47 (E): H 8.163 8.163 8.294 -0.131 N HA C CA CB H RESID 3 (G): 1.668 ----- 0.432 0.556 ----- 0.863 RESID 4 (I): -1.957 -0.009 ----- -0.512 0.937 -0.373 RESID 5 (S): -1.661 -0.099 0.656 -0.863 0.818 -0.168 RESID 6 (I): 0.225 -0.577 -0.559 1.361 -1.525 0.698 RESID 7 (W): -2.802 0.092 0.256 -1.649 0.298 -0.608 RESID 8 (Q): 0.206 -0.077 -0.725 0.531 -0.174 -1.361 RESID 9 (L): -2.188 -0.061 -0.804 0.667 0.192 0.156 RESID 10 (L): -2.763 0.128 -0.763 -0.078 -0.025 -0.013 RESID 11 (I): -1.299 0.129 -0.651 -0.403 -0.199 0.431 RESID 12 (I): -1.523 -0.116 -0.896 1.728 0.510 0.126 RESID 13 (A): -1.327 -0.234 -1.415 0.371 -0.280 -0.469 RESID 14 (V): -2.929 -0.241 -0.720 0.368 -0.000 0.224 RESID 15 (I): 2.072 -0.230 -0.444 0.552 0.132 0.347 RESID 16 (V): -2.494 -0.294 -0.306 0.480 -0.122 0.267 RESID 17 (V): -0.114 -0.101 0.166 0.293 -0.325 0.170 RESID 18 (L): 1.666 -0.120 -0.001 -0.147 1.001 0.702 RESID 19 (L): 0.265 -0.066 -0.253 0.223 0.802 0.196 RESID 20 (F): -1.998 0.244 1.028 -0.449 0.207 0.075 RESID 21 (G): 3.584 ----- 0.478 1.064 ----- 0.616 RESID 22 (T): 0.312 0.129 ----- 1.734 1.277 0.401 RESID 23 (K): 0.134 -0.158 1.879 0.995 -2.377 -0.283 RESID 24 (K): -2.368 -0.059 -0.650 -1.318 0.756 0.027 RESID 25 (L): -1.255 0.109 -1.208 -1.646 1.662 -0.257 RESID 26 (G): 3.060 ----- -0.537 -0.242 ----- -0.225 RESID 27 (S): -0.034 -0.095 -0.905 -0.641 -0.981 0.072 RESID 28 (I): 2.741 -0.263 -0.528 -1.013 0.717 -1.091 RESID 29 (G): 0.449 ----- -1.753 -1.431 ----- 0.021 RESID 30 (S): -1.148 0.119 -0.685 -1.613 0.896 -0.047 RESID 31 (D): -1.090 0.121 -0.844 -1.382 0.120 0.736 RESID 32 (L): 2.383 0.074 -0.696 -0.326 0.583 0.557 RESID 33 (G): 0.615 ----- 0.090 0.145 ----- -0.176 RESID 34 (A): -0.346 -0.041 0.767 -0.352 0.224 0.031 RESID 35 (S): 0.951 0.089 -0.383 0.214 0.346 -0.493 RESID 36 (I): -0.766 -0.025 -0.075 1.131 0.095 -0.053 RESID 37 (K): -0.197 0.013 -0.429 -0.679 0.247 0.001 RESID 38 (G): 0.887 ----- 0.498 -0.582 ----- -0.218 RESID 39 (F): -0.407 0.076 -0.717 -0.405 -0.083 0.047 RESID 40 (K): 0.509 0.089 -0.436 -0.817 0.156 -0.796 RESID 41 (K): 1.388 0.111 -1.060 -1.193 0.072 -0.263 RESID 42 (A): 1.635 0.165 -0.463 -0.850 0.275 0.309 RESID 43 (M): -0.716 0.203 -1.244 -1.342 -0.131 0.177 RESID 44 (S): 0.252 0.463 -0.475 -2.475 2.818 -0.597 RESID 45 (D): 0.292 0.125 0.986 -1.565 1.887 -0.099 RESID 46 (D): 2.854 -0.074 0.392 0.479 1.232 0.033 RESID 47 (E): 6.241 0.416 ----- -1.758 1.774 -0.131 DATA CS_STAT_INFO N RMS: 1.879 ppm Count: 46 Average Difference: -0.066 +/- 1.899 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 53 Average Difference: -0.041 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 0.776 ppm Count: 43 Average Difference: 0.309 +/- 0.720 ppm DATA CS_STAT_INFO CA RMS: 1.030 ppm Count: 46 Average Difference: 0.256 +/- 1.008 ppm DATA CS_STAT_INFO CB RMS: 0.961 ppm Count: 39 Average Difference: -0.354 +/- 0.905 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 46 Average Difference: 0.007 +/- 0.452 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.485 109.485 107.581 1.904 RESID 2 (G): C 174.370 174.370 174.761 -0.391 RESID 2 (G): CA 46.411 46.411 45.177 1.234 RESID 2 (G): H 8.713 8.713 8.043 0.670 RESID 3 (G): N 108.308 108.308 109.144 -0.836 RESID 3 (G): C 173.840 173.840 175.639 -1.799 RESID 3 (G): CA 45.276 45.276 44.264 1.012 RESID 3 (G): H 8.326 8.326 8.118 0.208 RESID 4 (I): N 120.682 120.682 119.375 1.307 RESID 4 (I): HA 4.330 4.330 3.800 0.530 RESID 4 (I): CA 60.610 60.610 63.253 -2.643 RESID 4 (I): CB 39.100 39.100 38.330 0.770 RESID 4 (I): H 7.605 7.605 7.915 -0.310 RESID 5 (S): N 121.157 121.157 109.994 11.163 RESID 5 (S): HA 4.676 4.676 4.549 0.127 RESID 5 (S): C 175.720 175.720 174.516 1.204 RESID 5 (S): CA 57.000 57.000 57.589 -0.589 RESID 5 (S): CB 65.760 65.760 65.502 0.258 RESID 5 (S): H 8.167 8.167 7.764 0.403 RESID 6 (I): N 123.227 123.227 122.200 1.027 RESID 6 (I): HA 3.771 3.771 4.123 -0.352 RESID 6 (I): C 176.660 176.660 177.165 -0.505 RESID 6 (I): CA 63.890 63.890 63.024 0.866 RESID 6 (I): CB 37.173 37.173 37.782 -0.609 RESID 6 (I): H 9.080 9.080 8.490 0.590 RESID 7 (W): N 119.286 119.286 121.080 -1.794 RESID 7 (W): HA 4.365 4.365 4.421 -0.056 RESID 7 (W): C 177.800 177.800 178.330 -0.530 RESID 7 (W): CA 59.411 59.411 60.837 -1.426 RESID 7 (W): CB 29.263 29.263 28.480 0.783 RESID 7 (W): H 7.536 7.536 8.126 -0.590 RESID 8 (Q): N 117.821 117.821 117.357 0.464 RESID 8 (Q): HA 3.732 3.732 4.147 -0.415 RESID 8 (Q): C 177.765 177.765 178.215 -0.450 RESID 8 (Q): CA 59.367 59.367 59.177 0.190 RESID 8 (Q): CB 28.094 28.094 27.480 0.614 RESID 8 (Q): H 7.132 7.132 8.849 -1.717 RESID 9 (L): N 118.175 118.175 120.219 -2.044 RESID 9 (L): HA 3.916 3.916 4.248 -0.332 RESID 9 (L): C 178.096 178.096 178.352 -0.256 RESID 9 (L): CA 58.057 58.057 58.035 0.022 RESID 9 (L): CB 41.803 41.803 41.276 0.527 RESID 9 (L): H 7.680 7.680 7.452 0.228 RESID 10 (L): N 118.370 118.370 121.108 -2.738 RESID 10 (L): HA 3.954 3.954 3.874 0.080 RESID 10 (L): C 177.930 177.930 179.280 -1.350 RESID 10 (L): CA 58.215 58.215 58.232 -0.017 RESID 10 (L): CB 41.770 41.770 41.584 0.186 RESID 10 (L): H 8.182 8.182 7.823 0.359 RESID 11 (I): N 117.907 117.907 119.407 -1.500 RESID 11 (I): HA 3.616 3.616 3.752 -0.136 RESID 11 (I): C 177.370 177.370 177.946 -0.576 RESID 11 (I): CA 65.245 65.245 65.775 -0.529 RESID 11 (I): CB 37.290 37.290 37.973 -0.683 RESID 11 (I): H 7.676 7.676 7.919 -0.243 RESID 12 (I): N 118.851 118.851 120.215 -1.364 RESID 12 (I): HA 3.525 3.525 3.603 -0.078 RESID 12 (I): C 176.908 176.908 177.793 -0.885 RESID 12 (I): CA 65.463 65.463 65.706 -0.243 RESID 12 (I): CB 37.450 37.450 37.651 -0.201 RESID 12 (I): H 7.756 7.756 7.740 0.016 RESID 13 (A): N 121.114 121.114 122.503 -1.389 RESID 13 (A): HA 3.822 3.822 4.039 -0.217 RESID 13 (A): C 178.605 178.605 179.618 -1.013 RESID 13 (A): CA 55.753 55.753 55.351 0.402 RESID 13 (A): CB 17.799 17.799 18.081 -0.282 RESID 13 (A): H 8.367 8.367 8.728 -0.361 RESID 14 (V): N 116.560 116.560 119.834 -3.274 RESID 14 (V): HA 3.418 3.418 3.594 -0.176 RESID 14 (V): C 177.236 177.236 177.771 -0.535 RESID 14 (V): CA 67.304 67.304 66.933 0.371 RESID 14 (V): CB 31.360 31.360 31.943 -0.583 RESID 14 (V): H 8.164 8.164 7.915 0.249 RESID 15 (I): N 119.573 119.573 117.687 1.886 RESID 15 (I): HA 3.517 3.517 3.765 -0.248 RESID 15 (I): C 177.490 177.490 177.772 -0.282 RESID 15 (I): CA 65.828 65.828 65.178 0.650 RESID 15 (I): CB 37.364 37.364 37.361 0.003 RESID 15 (I): H 8.045 8.045 7.775 0.270 RESID 16 (V): N 118.777 118.777 121.174 -2.397 RESID 16 (V): HA 3.597 3.597 3.932 -0.335 RESID 16 (V): C 177.993 177.993 178.358 -0.365 RESID 16 (V): CA 67.680 67.680 67.152 0.528 RESID 16 (V): CB 31.240 31.240 31.362 -0.122 RESID 16 (V): H 8.481 8.481 8.169 0.312 RESID 17 (V): N 120.072 120.072 119.834 0.238 RESID 17 (V): HA 3.602 3.602 3.713 -0.111 RESID 17 (V): C 178.199 178.199 178.332 -0.133 RESID 17 (V): CA 67.426 67.426 66.608 0.819 RESID 17 (V): CB 31.187 31.187 31.088 0.099 RESID 17 (V): H 8.329 8.329 8.172 0.157 RESID 18 (L): N 120.167 120.167 118.438 1.729 RESID 18 (L): HA 4.012 4.012 4.157 -0.145 RESID 18 (L): C 178.985 178.985 179.163 -0.178 RESID 18 (L): CA 58.130 58.130 58.295 -0.165 RESID 18 (L): CB 42.045 42.045 40.979 1.066 RESID 18 (L): H 8.413 8.413 7.698 0.715 RESID 19 (L): N 118.603 118.603 117.660 0.943 RESID 19 (L): HA 3.984 3.984 4.116 -0.132 RESID 19 (L): C 178.510 178.510 178.553 -0.043 RESID 19 (L): CA 57.831 57.831 57.779 0.052 RESID 19 (L): CB 42.406 42.406 41.641 0.765 RESID 19 (L): H 8.420 8.420 8.202 0.218 RESID 20 (F): N 116.154 116.154 118.510 -2.356 RESID 20 (F): HA 4.508 4.508 4.361 0.147 RESID 20 (F): C 178.062 178.062 177.045 1.017 RESID 20 (F): CA 60.202 60.202 60.461 -0.258 RESID 20 (F): CB 40.126 40.126 39.726 0.400 RESID 20 (F): H 8.451 8.451 8.424 0.027 RESID 21 (G): N 108.705 108.705 104.705 4.000 RESID 21 (G): C 173.997 173.997 174.209 -0.212 RESID 21 (G): CA 46.189 46.189 44.893 1.296 RESID 21 (G): H 8.754 8.754 8.131 0.623 RESID 22 (T): N 111.556 111.556 111.363 0.193 RESID 22 (T): HA 4.080 4.080 3.981 0.099 RESID 22 (T): CA 64.722 64.722 63.479 1.243 RESID 22 (T): CB 69.150 69.150 67.838 1.312 RESID 22 (T): H 8.190 8.190 8.002 0.188 RESID 23 (K): N 121.733 121.733 120.278 1.455 RESID 23 (K): HA 4.175 4.175 4.477 -0.302 RESID 23 (K): C 178.622 178.622 176.728 1.894 RESID 23 (K): CA 58.378 58.378 56.875 1.503 RESID 23 (K): CB 31.639 31.639 33.797 -2.158 RESID 23 (K): H 8.165 8.165 8.435 -0.270 RESID 24 (K): N 118.854 118.854 121.359 -2.505 RESID 24 (K): HA 4.246 4.246 4.432 -0.186 RESID 24 (K): C 177.705 177.705 178.160 -0.455 RESID 24 (K): CA 57.026 57.026 58.658 -1.632 RESID 24 (K): CB 32.471 32.471 32.454 0.017 RESID 24 (K): H 8.144 8.144 8.187 -0.043 RESID 25 (L): N 118.583 118.583 119.696 -1.113 RESID 25 (L): HA 4.148 4.148 4.090 0.058 RESID 25 (L): C 177.815 177.815 178.819 -1.004 RESID 25 (L): CA 56.511 56.511 57.947 -1.436 RESID 25 (L): CB 41.955 41.955 40.631 1.324 RESID 25 (L): H 7.820 7.820 8.086 -0.266 RESID 26 (G): N 106.160 106.160 103.406 2.754 RESID 26 (G): C 175.013 175.013 175.388 -0.375 RESID 26 (G): CA 46.414 46.414 46.393 0.021 RESID 26 (G): H 8.146 8.146 8.317 -0.171 RESID 27 (S): N 116.361 116.361 116.176 0.185 RESID 27 (S): HA 4.441 4.441 4.458 -0.017 RESID 27 (S): C 175.407 175.407 176.023 -0.616 RESID 27 (S): CA 59.665 59.665 60.186 -0.521 RESID 27 (S): CB 63.672 63.672 63.855 -0.183 RESID 27 (S): H 8.046 8.046 7.690 0.356 RESID 28 (I): N 121.108 121.108 115.203 5.905 RESID 28 (I): HA 4.090 4.090 4.438 -0.348 RESID 28 (I): C 176.733 176.733 177.244 -0.511 RESID 28 (I): CA 62.883 62.883 63.213 -0.330 RESID 28 (I): CB 38.348 38.348 38.354 -0.006 RESID 28 (I): H 7.847 7.847 8.745 -0.898 RESID 29 (G): N 109.304 109.304 108.801 0.503 RESID 29 (G): C 174.534 174.534 175.953 -1.419 RESID 29 (G): CA 46.278 46.278 47.691 -1.413 RESID 29 (G): H 8.329 8.329 8.399 -0.070 RESID 30 (S): N 115.814 115.814 116.745 -0.931 RESID 30 (S): HA 4.301 4.301 4.134 0.167 RESID 30 (S): C 175.445 175.445 176.515 -1.070 RESID 30 (S): CA 60.378 60.378 61.891 -1.512 RESID 30 (S): CB 63.575 63.575 62.904 0.671 RESID 30 (S): H 8.026 8.026 8.039 -0.013 RESID 31 (D): N 122.351 122.351 123.209 -0.858 RESID 31 (D): HA 4.648 4.648 4.581 0.067 RESID 31 (D): C 177.501 177.501 178.370 -0.869 RESID 31 (D): CA 55.138 55.138 56.657 -1.519 RESID 31 (D): CB 40.847 40.847 40.582 0.265 RESID 31 (D): H 8.261 8.261 7.679 0.582 RESID 32 (L): N 123.303 123.303 120.850 2.453 RESID 32 (L): HA 4.146 4.146 4.126 0.020 RESID 32 (L): C 178.653 178.653 179.156 -0.503 RESID 32 (L): CA 57.539 57.539 57.854 -0.315 RESID 32 (L): CB 42.175 42.175 41.534 0.641 RESID 32 (L): H 8.400 8.400 8.078 0.322 RESID 33 (G): N 107.221 107.221 106.670 0.551 RESID 33 (G): C 175.646 175.646 175.507 0.139 RESID 33 (G): CA 47.342 47.342 47.304 0.038 RESID 33 (G): H 8.582 8.582 8.797 -0.215 RESID 34 (A): N 123.643 123.643 123.764 -0.121 RESID 34 (A): HA 4.165 4.165 4.212 -0.047 RESID 34 (A): C 180.302 180.302 179.532 0.770 RESID 34 (A): CA 54.422 54.422 54.778 -0.356 RESID 34 (A): CB 18.645 18.645 18.392 0.253 RESID 34 (A): H 8.012 8.012 7.829 0.183 RESID 35 (S): N 115.942 115.942 114.934 1.008 RESID 35 (S): HA 4.342 4.342 4.258 0.084 RESID 35 (S): C 176.430 176.430 176.796 -0.366 RESID 35 (S): CA 61.552 61.552 61.299 0.253 RESID 35 (S): CB 63.404 63.404 63.138 0.266 RESID 35 (S): H 8.021 8.021 8.084 -0.063 RESID 36 (I): N 121.829 121.829 122.435 -0.606 RESID 36 (I): HA 3.855 3.855 3.869 -0.014 RESID 36 (I): C 177.310 177.310 177.165 0.145 RESID 36 (I): CA 64.467 64.467 63.247 1.220 RESID 36 (I): CB 37.790 37.790 37.730 0.060 RESID 36 (I): H 8.170 8.170 8.439 -0.269 RESID 37 (K): N 120.804 120.804 121.291 -0.487 RESID 37 (K): HA 3.998 3.998 4.033 -0.035 RESID 37 (K): C 178.932 178.932 179.241 -0.309 RESID 37 (K): CA 59.665 59.665 60.118 -0.453 RESID 37 (K): CB 32.400 32.400 31.741 0.659 RESID 37 (K): H 8.039 8.039 8.115 -0.076 RESID 38 (G): N 107.479 107.479 107.393 0.086 RESID 38 (G): C 176.690 176.690 176.013 0.677 RESID 38 (G): CA 46.426 46.426 46.769 -0.343 RESID 38 (G): H 8.145 8.145 8.072 0.073 RESID 39 (F): N 122.726 122.726 123.529 -0.803 RESID 39 (F): HA 4.389 4.389 4.219 0.170 RESID 39 (F): C 176.506 176.506 177.190 -0.684 RESID 39 (F): CA 60.235 60.235 60.841 -0.606 RESID 39 (F): CB 39.354 39.354 39.425 -0.071 RESID 39 (F): H 8.078 8.078 8.107 -0.029 RESID 40 (K): N 119.668 119.668 119.151 0.517 RESID 40 (K): HA 3.925 3.925 3.840 0.085 RESID 40 (K): C 178.275 178.275 178.649 -0.374 RESID 40 (K): CA 58.940 58.940 59.687 -0.747 RESID 40 (K): CB 32.523 32.523 32.369 0.154 RESID 40 (K): H 8.192 8.192 8.988 -0.796 RESID 41 (K): N 120.878 120.878 119.316 1.562 RESID 41 (K): HA 4.109 4.109 3.988 0.121 RESID 41 (K): C 177.740 177.740 178.588 -0.848 RESID 41 (K): CA 58.105 58.105 59.385 -1.280 RESID 41 (K): CB 32.516 32.516 32.403 0.113 RESID 41 (K): H 7.997 7.997 8.140 -0.143 RESID 42 (A): N 122.719 122.719 121.742 0.977 RESID 42 (A): HA 4.213 4.213 4.081 0.132 RESID 42 (A): C 178.450 178.450 179.449 -0.999 RESID 42 (A): CA 53.586 53.586 54.698 -1.112 RESID 42 (A): CB 18.919 18.919 18.509 0.410 RESID 42 (A): H 7.900 7.900 7.591 0.309 RESID 43 (M): N 115.999 115.999 115.368 0.631 RESID 43 (M): HA 4.415 4.415 4.449 -0.034 RESID 43 (M): C 176.270 176.270 177.496 -1.226 RESID 43 (M): CA 55.488 55.488 54.684 0.804 RESID 43 (M): CB 33.279 33.279 32.465 0.814 RESID 43 (M): H 7.757 7.757 7.519 0.238 RESID 44 (S): N 115.396 115.396 114.828 0.568 RESID 44 (S): HA 4.463 4.463 4.183 0.280 RESID 44 (S): C 173.950 173.950 175.058 -1.108 RESID 44 (S): CA 58.536 58.536 60.709 -2.173 RESID 44 (S): CB 64.380 64.380 63.481 0.899 RESID 44 (S): H 7.821 7.821 7.992 -0.171 RESID 45 (D): N 123.208 123.208 118.635 4.573 RESID 45 (D): HA 4.576 4.576 4.608 -0.032 RESID 45 (D): C 175.990 175.990 175.659 0.331 RESID 45 (D): CA 54.264 54.264 54.530 -0.266 RESID 45 (D): CB 41.410 41.410 41.836 -0.426 RESID 45 (D): H 8.293 8.293 7.569 0.724 RESID 46 (D): N 121.430 121.430 117.330 4.100 RESID 46 (D): HA 4.542 4.542 4.255 0.287 RESID 46 (D): C 176.060 176.060 175.440 0.620 RESID 46 (D): CA 54.250 54.250 55.272 -1.022 RESID 46 (D): CB 41.500 41.500 39.418 2.082 RESID 46 (D): H 8.239 8.239 8.554 -0.315 RESID 47 (E): N 123.031 123.031 119.361 3.670 RESID 47 (E): HA 4.528 4.528 4.340 0.188 RESID 47 (E): CA 54.651 54.651 55.916 -1.266 RESID 47 (E): CB 29.910 29.910 30.089 -0.179 RESID 47 (E): H 8.163 8.163 8.200 -0.037 N HA C CA CB H RESID 3 (G): -0.836 ----- -1.799 1.012 ----- 0.208 RESID 4 (I): 1.307 0.530 ----- -2.643 0.770 -0.310 RESID 5 (S): 11.163 0.127 1.204 -0.589 0.258 0.403 RESID 6 (I): 1.027 -0.352 -0.505 0.866 -0.609 0.590 RESID 7 (W): -1.794 -0.056 -0.530 -1.426 0.783 -0.590 RESID 8 (Q): 0.464 -0.415 -0.450 0.190 0.614 -1.717 RESID 9 (L): -2.044 -0.332 -0.256 0.022 0.527 0.228 RESID 10 (L): -2.738 0.080 -1.350 -0.017 0.186 0.359 RESID 11 (I): -1.500 -0.136 -0.576 -0.529 -0.683 -0.243 RESID 12 (I): -1.364 -0.078 -0.885 -0.243 -0.201 0.016 RESID 13 (A): -1.389 -0.217 -1.013 0.402 -0.282 -0.361 RESID 14 (V): -3.274 -0.176 -0.535 0.371 -0.583 0.249 RESID 15 (I): 1.886 -0.248 -0.282 0.650 0.003 0.270 RESID 16 (V): -2.397 -0.335 -0.365 0.528 -0.122 0.312 RESID 17 (V): 0.238 -0.111 -0.133 0.819 0.099 0.157 RESID 18 (L): 1.729 -0.145 -0.178 -0.165 1.066 0.715 RESID 19 (L): 0.943 -0.132 -0.043 0.052 0.765 0.218 RESID 20 (F): -2.356 0.147 1.017 -0.258 0.400 0.027 RESID 21 (G): 4.000 ----- -0.212 1.296 ----- 0.623 RESID 22 (T): 0.193 0.099 ----- 1.243 1.312 0.188 RESID 23 (K): 1.455 -0.302 1.894 1.503 -2.158 -0.270 RESID 24 (K): -2.505 -0.186 -0.455 -1.632 0.017 -0.043 RESID 25 (L): -1.113 0.058 -1.004 -1.436 1.324 -0.266 RESID 26 (G): 2.754 ----- -0.375 0.021 ----- -0.171 RESID 27 (S): 0.185 -0.017 -0.616 -0.521 -0.183 0.356 RESID 28 (I): 5.905 -0.348 -0.511 -0.330 -0.006 -0.898 RESID 29 (G): 0.503 ----- -1.419 -1.413 ----- -0.070 RESID 30 (S): -0.931 0.167 -1.070 -1.512 0.671 -0.013 RESID 31 (D): -0.858 0.067 -0.869 -1.519 0.265 0.582 RESID 32 (L): 2.453 0.020 -0.503 -0.315 0.641 0.322 RESID 33 (G): 0.551 ----- 0.139 0.038 ----- -0.215 RESID 34 (A): -0.121 -0.047 0.770 -0.356 0.253 0.183 RESID 35 (S): 1.008 0.084 -0.366 0.253 0.266 -0.063 RESID 36 (I): -0.606 -0.014 0.145 1.220 0.060 -0.269 RESID 37 (K): -0.487 -0.035 -0.309 -0.453 0.659 -0.076 RESID 38 (G): 0.086 ----- 0.677 -0.343 ----- 0.073 RESID 39 (F): -0.803 0.170 -0.684 -0.606 -0.071 -0.029 RESID 40 (K): 0.517 0.085 -0.374 -0.747 0.154 -0.796 RESID 41 (K): 1.562 0.121 -0.848 -1.280 0.113 -0.143 RESID 42 (A): 0.977 0.132 -0.999 -1.112 0.410 0.309 RESID 43 (M): 0.631 -0.034 -1.226 0.804 0.814 0.238 RESID 44 (S): 0.568 0.280 -1.108 -2.173 0.899 -0.171 RESID 45 (D): 4.573 -0.032 0.331 -0.266 -0.426 0.724 RESID 46 (D): 4.100 0.287 0.620 -1.022 2.082 -0.315 RESID 47 (E): 3.670 0.188 ----- -1.266 -0.179 -0.037 DATA CS_STAT_INFO N RMS: 2.623 ppm Count: 46 Average Difference: -0.636 +/- 2.573 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 53 Average Difference: 0.010 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.805 ppm Count: 43 Average Difference: 0.359 +/- 0.729 ppm DATA CS_STAT_INFO CA RMS: 1.000 ppm Count: 46 Average Difference: 0.253 +/- 0.978 ppm DATA CS_STAT_INFO CB RMS: 0.735 ppm Count: 39 Average Difference: -0.254 +/- 0.699 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 46 Average Difference: -0.021 +/- 0.451 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.485 109.485 109.529 -0.044 RESID 2 (G): C 174.370 174.370 174.429 -0.059 RESID 2 (G): CA 46.411 46.411 45.694 0.717 RESID 2 (G): H 8.713 8.713 8.350 0.363 RESID 3 (G): N 108.308 108.308 108.339 -0.031 RESID 3 (G): C 173.840 173.840 174.119 -0.279 RESID 3 (G): CA 45.276 45.276 44.788 0.488 RESID 3 (G): H 8.326 8.326 8.029 0.297 RESID 4 (I): N 120.682 120.682 121.715 -1.033 RESID 4 (I): HA 4.330 4.330 3.954 0.376 RESID 4 (I): CA 60.610 60.610 62.994 -2.384 RESID 4 (I): CB 39.100 39.100 38.599 0.500 RESID 4 (I): H 7.605 7.605 7.819 -0.214 RESID 5 (S): N 121.157 121.157 123.764 -2.607 RESID 5 (S): HA 4.676 4.676 4.643 0.033 RESID 5 (S): C 175.720 175.720 174.811 0.909 RESID 5 (S): CA 57.000 57.000 58.003 -1.003 RESID 5 (S): CB 65.760 65.760 64.196 1.564 RESID 5 (S): H 8.167 8.167 8.113 0.054 RESID 6 (I): N 123.227 123.227 121.223 2.004 RESID 6 (I): HA 3.771 3.771 4.329 -0.558 RESID 6 (I): C 176.660 176.660 176.886 -0.226 RESID 6 (I): CA 63.890 63.890 61.932 1.958 RESID 6 (I): CB 37.173 37.173 38.550 -1.377 RESID 6 (I): H 9.080 9.080 8.431 0.649 RESID 7 (W): N 119.286 119.286 121.930 -2.644 RESID 7 (W): HA 4.365 4.365 4.384 -0.019 RESID 7 (W): C 177.800 177.800 178.348 -0.548 RESID 7 (W): CA 59.411 59.411 61.363 -1.952 RESID 7 (W): CB 29.263 29.263 28.617 0.646 RESID 7 (W): H 7.536 7.536 8.242 -0.706 RESID 8 (Q): N 117.821 117.821 117.298 0.523 RESID 8 (Q): HA 3.732 3.732 4.181 -0.449 RESID 8 (Q): C 177.765 177.765 178.330 -0.565 RESID 8 (Q): CA 59.367 59.367 58.882 0.485 RESID 8 (Q): CB 28.094 28.094 27.668 0.426 RESID 8 (Q): H 7.132 7.132 8.941 -1.809 RESID 9 (L): N 118.175 118.175 120.221 -2.046 RESID 9 (L): HA 3.916 3.916 4.072 -0.156 RESID 9 (L): C 178.096 178.096 179.299 -1.203 RESID 9 (L): CA 58.057 58.057 57.531 0.526 RESID 9 (L): CB 41.803 41.803 41.476 0.327 RESID 9 (L): H 7.680 7.680 7.704 -0.024 RESID 10 (L): N 118.370 118.370 120.603 -2.233 RESID 10 (L): HA 3.954 3.954 3.881 0.073 RESID 10 (L): C 177.930 177.930 179.231 -1.301 RESID 10 (L): CA 58.215 58.215 58.297 -0.082 RESID 10 (L): CB 41.770 41.770 41.754 0.016 RESID 10 (L): H 8.182 8.182 8.315 -0.133 RESID 11 (I): N 117.907 117.907 119.629 -1.722 RESID 11 (I): HA 3.616 3.616 3.741 -0.125 RESID 11 (I): C 177.370 177.370 177.993 -0.623 RESID 11 (I): CA 65.245 65.245 65.678 -0.433 RESID 11 (I): CB 37.290 37.290 37.947 -0.657 RESID 11 (I): H 7.676 7.676 7.877 -0.201 RESID 12 (I): N 118.851 118.851 120.373 -1.522 RESID 12 (I): HA 3.525 3.525 3.596 -0.071 RESID 12 (I): C 176.908 176.908 177.793 -0.885 RESID 12 (I): CA 65.463 65.463 65.822 -0.359 RESID 12 (I): CB 37.450 37.450 37.599 -0.149 RESID 12 (I): H 7.756 7.756 8.285 -0.529 RESID 13 (A): N 121.114 121.114 122.533 -1.419 RESID 13 (A): HA 3.822 3.822 4.103 -0.281 RESID 13 (A): C 178.605 178.605 179.839 -1.234 RESID 13 (A): CA 55.753 55.753 55.463 0.290 RESID 13 (A): CB 17.799 17.799 18.133 -0.334 RESID 13 (A): H 8.367 8.367 8.838 -0.471 RESID 14 (V): N 116.560 116.560 119.680 -3.120 RESID 14 (V): HA 3.418 3.418 3.733 -0.315 RESID 14 (V): C 177.236 177.236 178.226 -0.990 RESID 14 (V): CA 67.304 67.304 66.670 0.634 RESID 14 (V): CB 31.360 31.360 31.315 0.045 RESID 14 (V): H 8.164 8.164 7.835 0.329 RESID 15 (I): N 119.573 119.573 120.234 -0.661 RESID 15 (I): HA 3.517 3.517 3.844 -0.327 RESID 15 (I): C 177.490 177.490 178.622 -1.132 RESID 15 (I): CA 65.828 65.828 63.706 2.122 RESID 15 (I): CB 37.364 37.364 36.301 1.063 RESID 15 (I): H 8.045 8.045 7.921 0.124 RESID 16 (V): N 118.777 118.777 120.511 -1.734 RESID 16 (V): HA 3.597 3.597 3.778 -0.181 RESID 16 (V): C 177.993 177.993 178.459 -0.466 RESID 16 (V): CA 67.680 67.680 66.570 1.110 RESID 16 (V): CB 31.240 31.240 31.329 -0.089 RESID 16 (V): H 8.481 8.481 8.413 0.068 RESID 17 (V): N 120.072 120.072 120.212 -0.140 RESID 17 (V): HA 3.602 3.602 3.776 -0.174 RESID 17 (V): C 178.199 178.199 178.312 -0.113 RESID 17 (V): CA 67.426 67.426 67.219 0.207 RESID 17 (V): CB 31.187 31.187 31.593 -0.406 RESID 17 (V): H 8.329 8.329 7.878 0.451 RESID 18 (L): N 120.167 120.167 119.143 1.024 RESID 18 (L): HA 4.012 4.012 3.969 0.043 RESID 18 (L): C 178.985 178.985 179.210 -0.225 RESID 18 (L): CA 58.130 58.130 57.755 0.375 RESID 18 (L): CB 42.045 42.045 41.389 0.656 RESID 18 (L): H 8.413 8.413 7.544 0.869 RESID 19 (L): N 118.603 118.603 117.023 1.580 RESID 19 (L): HA 3.984 3.984 4.058 -0.074 RESID 19 (L): C 178.510 178.510 178.925 -0.415 RESID 19 (L): CA 57.831 57.831 57.508 0.324 RESID 19 (L): CB 42.406 42.406 41.333 1.073 RESID 19 (L): H 8.420 8.420 7.674 0.746 RESID 20 (F): N 116.154 116.154 118.887 -2.733 RESID 20 (F): HA 4.508 4.508 4.297 0.211 RESID 20 (F): C 178.062 178.062 177.287 0.775 RESID 20 (F): CA 60.202 60.202 60.191 0.011 RESID 20 (F): CB 40.126 40.126 39.658 0.468 RESID 20 (F): H 8.451 8.451 8.331 0.120 RESID 21 (G): N 108.705 108.705 105.530 3.175 RESID 21 (G): C 173.997 173.997 174.627 -0.630 RESID 21 (G): CA 46.189 46.189 45.294 0.895 RESID 21 (G): H 8.754 8.754 7.992 0.762 RESID 22 (T): N 111.556 111.556 109.812 1.744 RESID 22 (T): HA 4.080 4.080 3.856 0.224 RESID 22 (T): CA 64.722 64.722 63.630 1.093 RESID 22 (T): CB 69.150 69.150 67.535 1.615 RESID 22 (T): H 8.190 8.190 8.049 0.141 RESID 23 (K): N 121.733 121.733 118.494 3.239 RESID 23 (K): HA 4.175 4.175 4.277 -0.102 RESID 23 (K): C 178.622 178.622 177.149 1.473 RESID 23 (K): CA 58.378 58.378 57.650 0.728 RESID 23 (K): CB 31.639 31.639 32.981 -1.342 RESID 23 (K): H 8.165 8.165 8.119 0.046 RESID 24 (K): N 118.854 118.854 120.829 -1.975 RESID 24 (K): HA 4.246 4.246 4.353 -0.107 RESID 24 (K): C 177.705 177.705 178.162 -0.457 RESID 24 (K): CA 57.026 57.026 57.728 -0.702 RESID 24 (K): CB 32.471 32.471 31.907 0.564 RESID 24 (K): H 8.144 8.144 7.642 0.502 RESID 25 (L): N 118.583 118.583 119.595 -1.012 RESID 25 (L): HA 4.148 4.148 3.904 0.244 RESID 25 (L): C 177.815 177.815 178.721 -0.906 RESID 25 (L): CA 56.511 56.511 58.500 -1.989 RESID 25 (L): CB 41.955 41.955 40.859 1.096 RESID 25 (L): H 7.820 7.820 8.171 -0.351 RESID 26 (G): N 106.160 106.160 102.269 3.891 RESID 26 (G): C 175.013 175.013 175.669 -0.656 RESID 26 (G): CA 46.414 46.414 46.522 -0.108 RESID 26 (G): H 8.146 8.146 8.297 -0.151 RESID 27 (S): N 116.361 116.361 116.519 -0.158 RESID 27 (S): HA 4.441 4.441 4.650 -0.209 RESID 27 (S): C 175.407 175.407 176.278 -0.871 RESID 27 (S): CA 59.665 59.665 60.610 -0.945 RESID 27 (S): CB 63.672 63.672 64.429 -0.757 RESID 27 (S): H 8.046 8.046 7.988 0.058 RESID 28 (I): N 121.108 121.108 117.270 3.838 RESID 28 (I): HA 4.090 4.090 4.375 -0.285 RESID 28 (I): C 176.733 176.733 177.267 -0.534 RESID 28 (I): CA 62.883 62.883 63.633 -0.750 RESID 28 (I): CB 38.348 38.348 37.986 0.361 RESID 28 (I): H 7.847 7.847 8.804 -0.957 RESID 29 (G): N 109.304 109.304 108.869 0.435 RESID 29 (G): C 174.534 174.534 176.211 -1.677 RESID 29 (G): CA 46.278 46.278 47.754 -1.476 RESID 29 (G): H 8.329 8.329 8.361 -0.032 RESID 30 (S): N 115.814 115.814 116.701 -0.887 RESID 30 (S): HA 4.301 4.301 4.061 0.240 RESID 30 (S): C 175.445 175.445 176.166 -0.721 RESID 30 (S): CA 60.378 60.378 61.546 -1.168 RESID 30 (S): CB 63.575 63.575 63.040 0.535 RESID 30 (S): H 8.026 8.026 8.086 -0.060 RESID 31 (D): N 122.351 122.351 122.897 -0.546 RESID 31 (D): HA 4.648 4.648 4.475 0.173 RESID 31 (D): C 177.501 177.501 178.438 -0.937 RESID 31 (D): CA 55.138 55.138 56.649 -1.511 RESID 31 (D): CB 40.847 40.847 40.751 0.096 RESID 31 (D): H 8.261 8.261 7.786 0.475 RESID 32 (L): N 123.303 123.303 119.932 3.371 RESID 32 (L): HA 4.146 4.146 4.118 0.028 RESID 32 (L): C 178.653 178.653 179.279 -0.626 RESID 32 (L): CA 57.539 57.539 58.179 -0.640 RESID 32 (L): CB 42.175 42.175 41.113 1.062 RESID 32 (L): H 8.400 8.400 8.618 -0.218 RESID 33 (G): N 107.221 107.221 107.039 0.182 RESID 33 (G): C 175.646 175.646 175.648 -0.002 RESID 33 (G): CA 47.342 47.342 47.263 0.079 RESID 33 (G): H 8.582 8.582 8.689 -0.107 RESID 34 (A): N 123.643 123.643 123.872 -0.229 RESID 34 (A): HA 4.165 4.165 4.183 -0.018 RESID 34 (A): C 180.302 180.302 179.811 0.491 RESID 34 (A): CA 54.422 54.422 54.752 -0.330 RESID 34 (A): CB 18.645 18.645 18.469 0.176 RESID 34 (A): H 8.012 8.012 7.996 0.016 RESID 35 (S): N 115.942 115.942 115.682 0.260 RESID 35 (S): HA 4.342 4.342 4.148 0.194 RESID 35 (S): C 176.430 176.430 176.716 -0.286 RESID 35 (S): CA 61.552 61.552 61.865 -0.313 RESID 35 (S): CB 63.404 63.404 63.300 0.104 RESID 35 (S): H 8.021 8.021 8.361 -0.340 RESID 36 (I): N 121.829 121.829 122.095 -0.266 RESID 36 (I): HA 3.855 3.855 3.869 -0.014 RESID 36 (I): C 177.310 177.310 177.087 0.223 RESID 36 (I): CA 64.467 64.467 63.468 0.999 RESID 36 (I): CB 37.790 37.790 37.493 0.297 RESID 36 (I): H 8.170 8.170 8.516 -0.346 RESID 37 (K): N 120.804 120.804 121.281 -0.477 RESID 37 (K): HA 3.998 3.998 4.029 -0.031 RESID 37 (K): C 178.932 178.932 179.211 -0.279 RESID 37 (K): CA 59.665 59.665 60.147 -0.482 RESID 37 (K): CB 32.400 32.400 31.761 0.639 RESID 37 (K): H 8.039 8.039 8.038 0.001 RESID 38 (G): N 107.479 107.479 107.489 -0.010 RESID 38 (G): C 176.690 176.690 176.121 0.569 RESID 38 (G): CA 46.426 46.426 46.850 -0.424 RESID 38 (G): H 8.145 8.145 8.098 0.047 RESID 39 (F): N 122.726 122.726 123.056 -0.330 RESID 39 (F): HA 4.389 4.389 4.316 0.073 RESID 39 (F): C 176.506 176.506 177.250 -0.744 RESID 39 (F): CA 60.235 60.235 60.563 -0.328 RESID 39 (F): CB 39.354 39.354 39.468 -0.114 RESID 39 (F): H 8.078 8.078 8.135 -0.057 RESID 40 (K): N 119.668 119.668 119.481 0.187 RESID 40 (K): HA 3.925 3.925 3.840 0.085 RESID 40 (K): C 178.275 178.275 178.728 -0.453 RESID 40 (K): CA 58.940 58.940 59.717 -0.777 RESID 40 (K): CB 32.523 32.523 32.335 0.188 RESID 40 (K): H 8.192 8.192 8.998 -0.806 RESID 41 (K): N 120.878 120.878 119.702 1.176 RESID 41 (K): HA 4.109 4.109 4.034 0.075 RESID 41 (K): C 177.740 177.740 178.256 -0.516 RESID 41 (K): CA 58.105 58.105 59.014 -0.909 RESID 41 (K): CB 32.516 32.516 32.418 0.098 RESID 41 (K): H 7.997 7.997 8.031 -0.034 RESID 42 (A): N 122.719 122.719 120.338 2.381 RESID 42 (A): HA 4.213 4.213 4.053 0.160 RESID 42 (A): C 178.450 178.450 178.759 -0.309 RESID 42 (A): CA 53.586 53.586 54.382 -0.796 RESID 42 (A): CB 18.919 18.919 18.893 0.026 RESID 42 (A): H 7.900 7.900 7.397 0.503 RESID 43 (M): N 115.999 115.999 114.810 1.189 RESID 43 (M): HA 4.415 4.415 4.273 0.142 RESID 43 (M): C 176.270 176.270 176.167 0.103 RESID 43 (M): CA 55.488 55.488 56.063 -0.575 RESID 43 (M): CB 33.279 33.279 33.476 -0.197 RESID 43 (M): H 7.757 7.757 7.391 0.366 RESID 44 (S): N 115.396 115.396 115.599 -0.203 RESID 44 (S): HA 4.463 4.463 4.253 0.210 RESID 44 (S): C 173.950 173.950 174.090 -0.140 RESID 44 (S): CA 58.536 58.536 60.166 -1.630 RESID 44 (S): CB 64.380 64.380 63.834 0.546 RESID 44 (S): H 7.821 7.821 7.830 -0.009 RESID 45 (D): N 123.208 123.208 124.966 -1.758 RESID 45 (D): HA 4.576 4.576 4.454 0.122 RESID 45 (D): C 175.990 175.990 175.653 0.337 RESID 45 (D): CA 54.264 54.264 55.142 -0.878 RESID 45 (D): CB 41.410 41.410 40.187 1.223 RESID 45 (D): H 8.293 8.293 8.614 -0.321 RESID 46 (D): N 121.430 121.430 123.172 -1.742 RESID 46 (D): HA 4.542 4.542 4.508 0.034 RESID 46 (D): C 176.060 176.060 176.037 0.023 RESID 46 (D): CA 54.250 54.250 53.628 0.622 RESID 46 (D): CB 41.500 41.500 39.718 1.782 RESID 46 (D): H 8.239 8.239 8.644 -0.405 RESID 47 (E): N 123.031 123.031 118.697 4.334 RESID 47 (E): HA 4.528 4.528 4.088 0.440 RESID 47 (E): CA 54.651 54.651 56.337 -1.686 RESID 47 (E): CB 29.910 29.910 28.589 1.321 RESID 47 (E): H 8.163 8.163 7.757 0.406 N HA C CA CB H RESID 3 (G): -0.031 ----- -0.279 0.488 ----- 0.297 RESID 4 (I): -1.033 0.376 ----- -2.384 0.500 -0.214 RESID 5 (S): -2.607 0.033 0.909 -1.003 1.564 0.054 RESID 6 (I): 2.004 -0.558 -0.226 1.958 -1.377 0.649 RESID 7 (W): -2.644 -0.019 -0.548 -1.952 0.646 -0.706 RESID 8 (Q): 0.523 -0.449 -0.565 0.485 0.426 -1.809 RESID 9 (L): -2.046 -0.156 -1.203 0.526 0.327 -0.024 RESID 10 (L): -2.233 0.073 -1.301 -0.082 0.016 -0.133 RESID 11 (I): -1.722 -0.125 -0.623 -0.433 -0.657 -0.201 RESID 12 (I): -1.522 -0.071 -0.885 -0.359 -0.149 -0.529 RESID 13 (A): -1.419 -0.281 -1.234 0.290 -0.334 -0.471 RESID 14 (V): -3.120 -0.315 -0.990 0.634 0.045 0.329 RESID 15 (I): -0.661 -0.327 -1.132 2.122 1.063 0.124 RESID 16 (V): -1.734 -0.181 -0.466 1.110 -0.089 0.068 RESID 17 (V): -0.140 -0.174 -0.113 0.207 -0.406 0.451 RESID 18 (L): 1.024 0.043 -0.225 0.375 0.656 0.869 RESID 19 (L): 1.580 -0.074 -0.415 0.324 1.073 0.746 RESID 20 (F): -2.733 0.211 0.775 0.011 0.468 0.120 RESID 21 (G): 3.175 ----- -0.630 0.895 ----- 0.762 RESID 22 (T): 1.744 0.224 ----- 1.093 1.615 0.141 RESID 23 (K): 3.239 -0.102 1.473 0.728 -1.342 0.046 RESID 24 (K): -1.975 -0.107 -0.457 -0.702 0.564 0.502 RESID 25 (L): -1.012 0.244 -0.906 -1.989 1.096 -0.351 RESID 26 (G): 3.891 ----- -0.656 -0.108 ----- -0.151 RESID 27 (S): -0.158 -0.209 -0.871 -0.945 -0.757 0.058 RESID 28 (I): 3.838 -0.285 -0.534 -0.750 0.361 -0.957 RESID 29 (G): 0.435 ----- -1.677 -1.476 ----- -0.032 RESID 30 (S): -0.887 0.240 -0.721 -1.168 0.535 -0.060 RESID 31 (D): -0.546 0.173 -0.937 -1.511 0.096 0.475 RESID 32 (L): 3.371 0.028 -0.626 -0.640 1.062 -0.218 RESID 33 (G): 0.182 ----- -0.002 0.079 ----- -0.107 RESID 34 (A): -0.229 -0.018 0.491 -0.330 0.176 0.016 RESID 35 (S): 0.260 0.194 -0.286 -0.313 0.104 -0.340 RESID 36 (I): -0.266 -0.014 0.223 0.999 0.297 -0.346 RESID 37 (K): -0.477 -0.031 -0.279 -0.482 0.639 0.001 RESID 38 (G): -0.010 ----- 0.569 -0.424 ----- 0.047 RESID 39 (F): -0.330 0.073 -0.744 -0.328 -0.114 -0.057 RESID 40 (K): 0.187 0.085 -0.453 -0.777 0.188 -0.806 RESID 41 (K): 1.176 0.075 -0.516 -0.909 0.098 -0.034 RESID 42 (A): 2.381 0.160 -0.309 -0.796 0.026 0.503 RESID 43 (M): 1.189 0.142 0.103 -0.575 -0.197 0.366 RESID 44 (S): -0.203 0.210 -0.140 -1.630 0.546 -0.009 RESID 45 (D): -1.758 0.122 0.337 -0.878 1.223 -0.321 RESID 46 (D): -1.742 0.034 0.023 0.622 1.782 -0.405 RESID 47 (E): 4.334 0.440 ----- -1.686 1.321 0.406 DATA CS_STAT_INFO N RMS: 1.893 ppm Count: 46 Average Difference: -0.027 +/- 1.914 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 53 Average Difference: -0.031 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.722 ppm Count: 43 Average Difference: 0.375 +/- 0.625 ppm DATA CS_STAT_INFO CA RMS: 1.020 ppm Count: 46 Average Difference: 0.238 +/- 1.003 ppm DATA CS_STAT_INFO CB RMS: 0.791 ppm Count: 39 Average Difference: -0.336 +/- 0.725 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 46 Average Difference: 0.019 +/- 0.485 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.485 109.485 109.077 0.408 RESID 2 (G): C 174.370 174.370 174.589 -0.219 RESID 2 (G): CA 46.411 46.411 45.434 0.977 RESID 2 (G): H 8.713 8.713 8.370 0.343 RESID 3 (G): N 108.308 108.308 108.471 -0.163 RESID 3 (G): C 173.840 173.840 173.769 0.071 RESID 3 (G): CA 45.276 45.276 44.770 0.506 RESID 3 (G): H 8.326 8.326 7.948 0.378 RESID 4 (I): N 120.682 120.682 121.151 -0.469 RESID 4 (I): HA 4.330 4.330 3.829 0.501 RESID 4 (I): CA 60.610 60.610 62.475 -1.865 RESID 4 (I): CB 39.100 39.100 38.426 0.673 RESID 4 (I): H 7.605 7.605 7.736 -0.131 RESID 5 (S): N 121.157 121.157 121.604 -0.447 RESID 5 (S): HA 4.676 4.676 4.680 -0.004 RESID 5 (S): C 175.720 175.720 175.427 0.293 RESID 5 (S): CA 57.000 57.000 57.464 -0.464 RESID 5 (S): CB 65.760 65.760 64.364 1.396 RESID 5 (S): H 8.167 8.167 8.101 0.066 RESID 6 (I): N 123.227 123.227 123.288 -0.061 RESID 6 (I): HA 3.771 3.771 3.889 -0.118 RESID 6 (I): C 176.660 176.660 177.482 -0.822 RESID 6 (I): CA 63.890 63.890 63.541 0.349 RESID 6 (I): CB 37.173 37.173 37.666 -0.493 RESID 6 (I): H 9.080 9.080 8.603 0.477 RESID 7 (W): N 119.286 119.286 120.228 -0.942 RESID 7 (W): HA 4.365 4.365 4.389 -0.024 RESID 7 (W): C 177.800 177.800 178.328 -0.528 RESID 7 (W): CA 59.411 59.411 61.553 -2.142 RESID 7 (W): CB 29.263 29.263 28.835 0.428 RESID 7 (W): H 7.536 7.536 8.042 -0.506 RESID 8 (Q): N 117.821 117.821 117.075 0.746 RESID 8 (Q): HA 3.732 3.732 4.095 -0.363 RESID 8 (Q): C 177.765 177.765 178.581 -0.816 RESID 8 (Q): CA 59.367 59.367 58.834 0.533 RESID 8 (Q): CB 28.094 28.094 27.789 0.305 RESID 8 (Q): H 7.132 7.132 8.369 -1.237 RESID 9 (L): N 118.175 118.175 119.932 -1.757 RESID 9 (L): HA 3.916 3.916 4.225 -0.309 RESID 9 (L): C 178.096 178.096 178.525 -0.429 RESID 9 (L): CA 58.057 58.057 58.070 -0.013 RESID 9 (L): CB 41.803 41.803 41.264 0.539 RESID 9 (L): H 7.680 7.680 8.166 -0.486 RESID 10 (L): N 118.370 118.370 121.155 -2.785 RESID 10 (L): HA 3.954 3.954 3.873 0.081 RESID 10 (L): C 177.930 177.930 179.306 -1.376 RESID 10 (L): CA 58.215 58.215 58.270 -0.055 RESID 10 (L): CB 41.770 41.770 41.560 0.210 RESID 10 (L): H 8.182 8.182 8.025 0.157 RESID 11 (I): N 117.907 117.907 119.495 -1.588 RESID 11 (I): HA 3.616 3.616 3.754 -0.138 RESID 11 (I): C 177.370 177.370 177.960 -0.590 RESID 11 (I): CA 65.245 65.245 65.749 -0.504 RESID 11 (I): CB 37.290 37.290 37.962 -0.672 RESID 11 (I): H 7.676 7.676 8.051 -0.375 RESID 12 (I): N 118.851 118.851 120.368 -1.517 RESID 12 (I): HA 3.525 3.525 3.602 -0.077 RESID 12 (I): C 176.908 176.908 177.743 -0.835 RESID 12 (I): CA 65.463 65.463 65.769 -0.307 RESID 12 (I): CB 37.450 37.450 37.655 -0.205 RESID 12 (I): H 7.756 7.756 7.784 -0.028 RESID 13 (A): N 121.114 121.114 122.556 -1.442 RESID 13 (A): HA 3.822 3.822 4.104 -0.282 RESID 13 (A): C 178.605 178.605 179.917 -1.312 RESID 13 (A): CA 55.753 55.753 55.457 0.296 RESID 13 (A): CB 17.799 17.799 18.177 -0.378 RESID 13 (A): H 8.367 8.367 8.847 -0.480 RESID 14 (V): N 116.560 116.560 119.396 -2.836 RESID 14 (V): HA 3.418 3.418 3.692 -0.274 RESID 14 (V): C 177.236 177.236 178.151 -0.915 RESID 14 (V): CA 67.304 67.304 66.926 0.378 RESID 14 (V): CB 31.360 31.360 31.415 -0.055 RESID 14 (V): H 8.164 8.164 8.062 0.102 RESID 15 (I): N 119.573 119.573 120.214 -0.641 RESID 15 (I): HA 3.517 3.517 3.694 -0.177 RESID 15 (I): C 177.490 177.490 178.296 -0.806 RESID 15 (I): CA 65.828 65.828 65.802 0.027 RESID 15 (I): CB 37.364 37.364 37.843 -0.479 RESID 15 (I): H 8.045 8.045 7.974 0.071 RESID 16 (V): N 118.777 118.777 119.966 -1.189 RESID 16 (V): HA 3.597 3.597 3.744 -0.147 RESID 16 (V): C 177.993 177.993 177.628 0.365 RESID 16 (V): CA 67.680 67.680 67.052 0.628 RESID 16 (V): CB 31.240 31.240 32.050 -0.810 RESID 16 (V): H 8.481 8.481 8.265 0.216 RESID 17 (V): N 120.072 120.072 120.102 -0.030 RESID 17 (V): HA 3.602 3.602 3.743 -0.141 RESID 17 (V): C 178.199 178.199 177.904 0.295 RESID 17 (V): CA 67.426 67.426 67.315 0.111 RESID 17 (V): CB 31.187 31.187 31.787 -0.600 RESID 17 (V): H 8.329 8.329 7.792 0.537 RESID 18 (L): N 120.167 120.167 119.280 0.887 RESID 18 (L): HA 4.012 4.012 3.966 0.046 RESID 18 (L): C 178.985 178.985 179.207 -0.222 RESID 18 (L): CA 58.130 58.130 57.806 0.324 RESID 18 (L): CB 42.045 42.045 41.553 0.491 RESID 18 (L): H 8.413 8.413 7.679 0.734 RESID 19 (L): N 118.603 118.603 117.125 1.478 RESID 19 (L): HA 3.984 3.984 4.059 -0.075 RESID 19 (L): C 178.510 178.510 178.901 -0.391 RESID 19 (L): CA 57.831 57.831 57.519 0.312 RESID 19 (L): CB 42.406 42.406 41.347 1.059 RESID 19 (L): H 8.420 8.420 7.707 0.713 RESID 20 (F): N 116.154 116.154 118.797 -2.643 RESID 20 (F): HA 4.508 4.508 4.295 0.213 RESID 20 (F): C 178.062 178.062 177.352 0.710 RESID 20 (F): CA 60.202 60.202 60.283 -0.081 RESID 20 (F): CB 40.126 40.126 39.674 0.452 RESID 20 (F): H 8.451 8.451 8.313 0.138 RESID 21 (G): N 108.705 108.705 105.407 3.298 RESID 21 (G): C 173.997 173.997 174.895 -0.898 RESID 21 (G): CA 46.189 46.189 45.718 0.471 RESID 21 (G): H 8.754 8.754 7.990 0.764 RESID 22 (T): N 111.556 111.556 110.804 0.752 RESID 22 (T): HA 4.080 4.080 3.838 0.242 RESID 22 (T): CA 64.722 64.722 64.302 0.420 RESID 22 (T): CB 69.150 69.150 67.031 2.119 RESID 22 (T): H 8.190 8.190 8.090 0.100 RESID 23 (K): N 121.733 121.733 120.289 1.444 RESID 23 (K): HA 4.175 4.175 4.007 0.168 RESID 23 (K): C 178.622 178.622 177.926 0.696 RESID 23 (K): CA 58.378 58.378 59.301 -0.923 RESID 23 (K): CB 31.639 31.639 32.466 -0.827 RESID 23 (K): H 8.165 8.165 7.912 0.253 RESID 24 (K): N 118.854 118.854 118.477 0.377 RESID 24 (K): HA 4.246 4.246 4.237 0.009 RESID 24 (K): C 177.705 177.705 177.979 -0.274 RESID 24 (K): CA 57.026 57.026 58.179 -1.153 RESID 24 (K): CB 32.471 32.471 31.747 0.724 RESID 24 (K): H 8.144 8.144 8.264 -0.120 RESID 25 (L): N 118.583 118.583 120.686 -2.103 RESID 25 (L): HA 4.148 4.148 3.967 0.181 RESID 25 (L): C 177.815 177.815 179.201 -1.386 RESID 25 (L): CA 56.511 56.511 58.497 -1.986 RESID 25 (L): CB 41.955 41.955 41.373 0.582 RESID 25 (L): H 7.820 7.820 7.817 0.003 RESID 26 (G): N 106.160 106.160 104.302 1.858 RESID 26 (G): C 175.013 175.013 176.150 -1.137 RESID 26 (G): CA 46.414 46.414 46.887 -0.473 RESID 26 (G): H 8.146 8.146 7.735 0.411 RESID 27 (S): N 116.361 116.361 116.917 -0.556 RESID 27 (S): HA 4.441 4.441 4.390 0.051 RESID 27 (S): C 175.407 175.407 176.288 -0.881 RESID 27 (S): CA 59.665 59.665 60.964 -1.299 RESID 27 (S): CB 63.672 63.672 63.222 0.450 RESID 27 (S): H 8.046 8.046 7.448 0.598 RESID 28 (I): N 121.108 121.108 114.645 6.463 RESID 28 (I): HA 4.090 4.090 4.392 -0.302 RESID 28 (I): C 176.733 176.733 177.406 -0.673 RESID 28 (I): CA 62.883 62.883 62.895 -0.012 RESID 28 (I): CB 38.348 38.348 38.124 0.224 RESID 28 (I): H 7.847 7.847 8.482 -0.635 RESID 29 (G): N 109.304 109.304 108.680 0.624 RESID 29 (G): C 174.534 174.534 176.469 -1.935 RESID 29 (G): CA 46.278 46.278 47.414 -1.136 RESID 29 (G): H 8.329 8.329 8.847 -0.518 RESID 30 (S): N 115.814 115.814 116.446 -0.632 RESID 30 (S): HA 4.301 4.301 4.267 0.034 RESID 30 (S): C 175.445 175.445 176.426 -0.981 RESID 30 (S): CA 60.378 60.378 61.886 -1.508 RESID 30 (S): CB 63.575 63.575 62.961 0.614 RESID 30 (S): H 8.026 8.026 7.784 0.242 RESID 31 (D): N 122.351 122.351 122.342 0.009 RESID 31 (D): HA 4.648 4.648 4.602 0.046 RESID 31 (D): C 177.501 177.501 178.643 -1.142 RESID 31 (D): CA 55.138 55.138 56.541 -1.403 RESID 31 (D): CB 40.847 40.847 40.967 -0.120 RESID 31 (D): H 8.261 8.261 7.720 0.541 RESID 32 (L): N 123.303 123.303 120.930 2.373 RESID 32 (L): HA 4.146 4.146 4.169 -0.023 RESID 32 (L): C 178.653 178.653 179.047 -0.394 RESID 32 (L): CA 57.539 57.539 57.863 -0.324 RESID 32 (L): CB 42.175 42.175 41.566 0.609 RESID 32 (L): H 8.400 8.400 8.628 -0.228 RESID 33 (G): N 107.221 107.221 106.420 0.801 RESID 33 (G): C 175.646 175.646 175.364 0.282 RESID 33 (G): CA 47.342 47.342 47.369 -0.027 RESID 33 (G): H 8.582 8.582 8.722 -0.140 RESID 34 (A): N 123.643 123.643 123.338 0.305 RESID 34 (A): HA 4.165 4.165 4.172 -0.007 RESID 34 (A): C 180.302 180.302 179.486 0.816 RESID 34 (A): CA 54.422 54.422 54.801 -0.379 RESID 34 (A): CB 18.645 18.645 18.241 0.404 RESID 34 (A): H 8.012 8.012 7.554 0.458 RESID 35 (S): N 115.942 115.942 115.202 0.740 RESID 35 (S): HA 4.342 4.342 4.249 0.093 RESID 35 (S): C 176.430 176.430 176.906 -0.476 RESID 35 (S): CA 61.552 61.552 61.785 -0.233 RESID 35 (S): CB 63.404 63.404 63.245 0.159 RESID 35 (S): H 8.021 8.021 7.901 0.120 RESID 36 (I): N 121.829 121.829 122.247 -0.418 RESID 36 (I): HA 3.855 3.855 3.840 0.015 RESID 36 (I): C 177.310 177.310 177.251 0.059 RESID 36 (I): CA 64.467 64.467 63.268 1.199 RESID 36 (I): CB 37.790 37.790 37.476 0.314 RESID 36 (I): H 8.170 8.170 8.501 -0.331 RESID 37 (K): N 120.804 120.804 121.239 -0.435 RESID 37 (K): HA 3.998 3.998 4.034 -0.036 RESID 37 (K): C 178.932 178.932 179.232 -0.300 RESID 37 (K): CA 59.665 59.665 60.123 -0.458 RESID 37 (K): CB 32.400 32.400 31.770 0.630 RESID 37 (K): H 8.039 8.039 8.050 -0.011 RESID 38 (G): N 107.479 107.479 107.297 0.182 RESID 38 (G): C 176.690 176.690 175.988 0.702 RESID 38 (G): CA 46.426 46.426 46.767 -0.341 RESID 38 (G): H 8.145 8.145 8.060 0.085 RESID 39 (F): N 122.726 122.726 123.645 -0.919 RESID 39 (F): HA 4.389 4.389 4.202 0.187 RESID 39 (F): C 176.506 176.506 176.870 -0.364 RESID 39 (F): CA 60.235 60.235 61.068 -0.833 RESID 39 (F): CB 39.354 39.354 39.598 -0.244 RESID 39 (F): H 8.078 8.078 8.079 -0.001 RESID 40 (K): N 119.668 119.668 119.442 0.226 RESID 40 (K): HA 3.925 3.925 3.958 -0.033 RESID 40 (K): C 178.275 178.275 178.677 -0.402 RESID 40 (K): CA 58.940 58.940 59.569 -0.629 RESID 40 (K): CB 32.523 32.523 32.134 0.389 RESID 40 (K): H 8.192 8.192 9.104 -0.912 RESID 41 (K): N 120.878 120.878 119.495 1.383 RESID 41 (K): HA 4.109 4.109 3.996 0.113 RESID 41 (K): C 177.740 177.740 177.376 0.364 RESID 41 (K): CA 58.105 58.105 58.745 -0.640 RESID 41 (K): CB 32.516 32.516 32.251 0.265 RESID 41 (K): H 7.997 7.997 7.930 0.067 RESID 42 (A): N 122.719 122.719 120.372 2.347 RESID 42 (A): HA 4.213 4.213 4.091 0.122 RESID 42 (A): C 178.450 178.450 178.885 -0.435 RESID 42 (A): CA 53.586 53.586 54.032 -0.446 RESID 42 (A): CB 18.919 18.919 18.823 0.096 RESID 42 (A): H 7.900 7.900 7.369 0.531 RESID 43 (M): N 115.999 115.999 116.578 -0.579 RESID 43 (M): HA 4.415 4.415 4.325 0.090 RESID 43 (M): C 176.270 176.270 176.660 -0.390 RESID 43 (M): CA 55.488 55.488 55.200 0.288 RESID 43 (M): CB 33.279 33.279 33.204 0.075 RESID 43 (M): H 7.757 7.757 7.321 0.436 RESID 44 (S): N 115.396 115.396 116.113 -0.717 RESID 44 (S): HA 4.463 4.463 4.388 0.075 RESID 44 (S): C 173.950 173.950 174.016 -0.066 RESID 44 (S): CA 58.536 58.536 58.267 0.269 RESID 44 (S): CB 64.380 64.380 63.921 0.459 RESID 44 (S): H 7.821 7.821 7.657 0.164 RESID 45 (D): N 123.208 123.208 121.976 1.232 RESID 45 (D): HA 4.576 4.576 4.829 -0.253 RESID 45 (D): C 175.990 175.990 175.706 0.284 RESID 45 (D): CA 54.264 54.264 53.735 0.529 RESID 45 (D): CB 41.410 41.410 42.842 -1.431 RESID 45 (D): H 8.293 8.293 8.506 -0.213 RESID 46 (D): N 121.430 121.430 122.705 -1.275 RESID 46 (D): HA 4.542 4.542 4.490 0.052 RESID 46 (D): C 176.060 176.060 175.726 0.334 RESID 46 (D): CA 54.250 54.250 53.670 0.580 RESID 46 (D): CB 41.500 41.500 40.903 0.597 RESID 46 (D): H 8.239 8.239 8.328 -0.089 RESID 47 (E): N 123.031 123.031 120.320 2.711 RESID 47 (E): HA 4.528 4.528 4.217 0.311 RESID 47 (E): CA 54.651 54.651 56.084 -1.433 RESID 47 (E): CB 29.910 29.910 29.606 0.304 RESID 47 (E): H 8.163 8.163 8.274 -0.111 N HA C CA CB H RESID 3 (G): -0.163 ----- 0.071 0.506 ----- 0.378 RESID 4 (I): -0.469 0.501 ----- -1.865 0.673 -0.131 RESID 5 (S): -0.447 -0.004 0.293 -0.464 1.396 0.066 RESID 6 (I): -0.061 -0.118 -0.822 0.349 -0.493 0.477 RESID 7 (W): -0.942 -0.024 -0.528 -2.142 0.428 -0.506 RESID 8 (Q): 0.746 -0.363 -0.816 0.533 0.305 -1.237 RESID 9 (L): -1.757 -0.309 -0.429 -0.013 0.539 -0.486 RESID 10 (L): -2.785 0.081 -1.376 -0.055 0.210 0.157 RESID 11 (I): -1.588 -0.138 -0.590 -0.504 -0.672 -0.375 RESID 12 (I): -1.517 -0.077 -0.835 -0.307 -0.205 -0.028 RESID 13 (A): -1.442 -0.282 -1.312 0.296 -0.378 -0.480 RESID 14 (V): -2.836 -0.274 -0.915 0.378 -0.055 0.102 RESID 15 (I): -0.641 -0.177 -0.806 0.027 -0.479 0.071 RESID 16 (V): -1.189 -0.147 0.365 0.628 -0.810 0.216 RESID 17 (V): -0.030 -0.141 0.295 0.111 -0.600 0.537 RESID 18 (L): 0.887 0.046 -0.222 0.324 0.491 0.734 RESID 19 (L): 1.478 -0.075 -0.391 0.312 1.059 0.713 RESID 20 (F): -2.643 0.213 0.710 -0.081 0.452 0.138 RESID 21 (G): 3.298 ----- -0.898 0.471 ----- 0.764 RESID 22 (T): 0.752 0.242 ----- 0.420 2.119 0.100 RESID 23 (K): 1.444 0.168 0.696 -0.923 -0.827 0.253 RESID 24 (K): 0.377 0.009 -0.274 -1.153 0.724 -0.120 RESID 25 (L): -2.103 0.181 -1.386 -1.986 0.582 0.003 RESID 26 (G): 1.858 ----- -1.137 -0.473 ----- 0.411 RESID 27 (S): -0.556 0.051 -0.881 -1.299 0.450 0.598 RESID 28 (I): 6.463 -0.302 -0.673 -0.012 0.224 -0.635 RESID 29 (G): 0.624 ----- -1.935 -1.136 ----- -0.518 RESID 30 (S): -0.632 0.034 -0.981 -1.508 0.614 0.242 RESID 31 (D): 0.009 0.046 -1.142 -1.403 -0.120 0.541 RESID 32 (L): 2.373 -0.023 -0.394 -0.324 0.609 -0.228 RESID 33 (G): 0.801 ----- 0.282 -0.027 ----- -0.140 RESID 34 (A): 0.305 -0.007 0.816 -0.379 0.404 0.458 RESID 35 (S): 0.740 0.093 -0.476 -0.233 0.159 0.120 RESID 36 (I): -0.418 0.015 0.059 1.199 0.314 -0.331 RESID 37 (K): -0.435 -0.036 -0.300 -0.458 0.630 -0.011 RESID 38 (G): 0.182 ----- 0.702 -0.341 ----- 0.085 RESID 39 (F): -0.919 0.187 -0.364 -0.833 -0.244 -0.001 RESID 40 (K): 0.226 -0.033 -0.402 -0.629 0.389 -0.912 RESID 41 (K): 1.383 0.113 0.364 -0.640 0.265 0.067 RESID 42 (A): 2.347 0.122 -0.435 -0.446 0.096 0.531 RESID 43 (M): -0.579 0.090 -0.390 0.288 0.075 0.436 RESID 44 (S): -0.717 0.075 -0.066 0.269 0.459 0.164 RESID 45 (D): 1.232 -0.253 0.284 0.529 -1.431 -0.213 RESID 46 (D): -1.275 0.052 0.334 0.580 0.597 -0.089 RESID 47 (E): 2.711 0.311 ----- -1.433 0.304 -0.111 DATA CS_STAT_INFO N RMS: 1.688 ppm Count: 46 Average Difference: -0.098 +/- 1.703 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 53 Average Difference: -0.030 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 0.739 ppm Count: 43 Average Difference: 0.375 +/- 0.645 ppm DATA CS_STAT_INFO CA RMS: 0.830 ppm Count: 46 Average Difference: 0.280 +/- 0.790 ppm DATA CS_STAT_INFO CB RMS: 0.669 ppm Count: 39 Average Difference: -0.212 +/- 0.643 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 46 Average Difference: -0.047 +/- 0.429 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.485 109.485 109.348 0.137 RESID 2 (G): C 174.370 174.370 174.987 -0.617 RESID 2 (G): CA 46.411 46.411 45.479 0.932 RESID 2 (G): H 8.713 8.713 8.179 0.534 RESID 3 (G): N 108.308 108.308 106.793 1.515 RESID 3 (G): C 173.840 173.840 173.321 0.519 RESID 3 (G): CA 45.276 45.276 44.565 0.711 RESID 3 (G): H 8.326 8.326 7.375 0.951 RESID 4 (I): N 120.682 120.682 121.594 -0.912 RESID 4 (I): HA 4.330 4.330 4.277 0.053 RESID 4 (I): CA 60.610 60.610 60.075 0.535 RESID 4 (I): CB 39.100 39.100 38.139 0.961 RESID 4 (I): H 7.605 7.605 7.998 -0.393 RESID 5 (S): N 121.157 121.157 122.095 -0.938 RESID 5 (S): HA 4.676 4.676 4.820 -0.144 RESID 5 (S): C 175.720 175.720 175.625 0.095 RESID 5 (S): CA 57.000 57.000 56.526 0.474 RESID 5 (S): CB 65.760 65.760 64.785 0.975 RESID 5 (S): H 8.167 8.167 8.287 -0.121 RESID 6 (I): N 123.227 123.227 123.436 -0.209 RESID 6 (I): HA 3.771 3.771 3.993 -0.222 RESID 6 (I): C 176.660 176.660 178.289 -1.629 RESID 6 (I): CA 63.890 63.890 64.034 -0.145 RESID 6 (I): CB 37.173 37.173 37.274 -0.101 RESID 6 (I): H 9.080 9.080 8.637 0.443 RESID 7 (W): N 119.286 119.286 121.162 -1.876 RESID 7 (W): HA 4.365 4.365 4.375 -0.010 RESID 7 (W): C 177.800 177.800 177.636 0.164 RESID 7 (W): CA 59.411 59.411 60.788 -1.377 RESID 7 (W): CB 29.263 29.263 28.699 0.564 RESID 7 (W): H 7.536 7.536 8.279 -0.743 RESID 8 (Q): N 117.821 117.821 117.844 -0.023 RESID 8 (Q): HA 3.732 3.732 3.557 0.175 RESID 8 (Q): C 177.765 177.765 178.144 -0.379 RESID 8 (Q): CA 59.367 59.367 58.980 0.387 RESID 8 (Q): CB 28.094 28.094 27.920 0.174 RESID 8 (Q): H 7.132 7.132 8.194 -1.062 RESID 9 (L): N 118.175 118.175 120.656 -2.481 RESID 9 (L): HA 3.916 3.916 3.879 0.037 RESID 9 (L): C 178.096 178.096 178.758 -0.662 RESID 9 (L): CA 58.057 58.057 57.887 0.170 RESID 9 (L): CB 41.803 41.803 41.557 0.246 RESID 9 (L): H 7.680 7.680 8.366 -0.686 RESID 10 (L): N 118.370 118.370 120.040 -1.670 RESID 10 (L): HA 3.954 3.954 3.843 0.111 RESID 10 (L): C 177.930 177.930 179.012 -1.082 RESID 10 (L): CA 58.215 58.215 58.174 0.041 RESID 10 (L): CB 41.770 41.770 41.691 0.079 RESID 10 (L): H 8.182 8.182 7.703 0.479 RESID 11 (I): N 117.907 117.907 119.475 -1.568 RESID 11 (I): HA 3.616 3.616 3.518 0.098 RESID 11 (I): C 177.370 177.370 177.905 -0.535 RESID 11 (I): CA 65.245 65.245 65.466 -0.220 RESID 11 (I): CB 37.290 37.290 37.487 -0.197 RESID 11 (I): H 7.676 7.676 6.962 0.714 RESID 12 (I): N 118.851 118.851 120.560 -1.709 RESID 12 (I): HA 3.525 3.525 3.618 -0.093 RESID 12 (I): C 176.908 176.908 177.812 -0.904 RESID 12 (I): CA 65.463 65.463 63.735 1.728 RESID 12 (I): CB 37.450 37.450 36.926 0.524 RESID 12 (I): H 7.756 7.756 7.771 -0.016 RESID 13 (A): N 121.114 121.114 122.336 -1.222 RESID 13 (A): HA 3.822 3.822 4.099 -0.277 RESID 13 (A): C 178.605 178.605 180.061 -1.456 RESID 13 (A): CA 55.753 55.753 55.411 0.342 RESID 13 (A): CB 17.799 17.799 18.124 -0.325 RESID 13 (A): H 8.367 8.367 8.860 -0.493 RESID 14 (V): N 116.560 116.560 119.586 -3.026 RESID 14 (V): HA 3.418 3.418 3.709 -0.291 RESID 14 (V): C 177.236 177.236 178.188 -0.952 RESID 14 (V): CA 67.304 67.304 66.662 0.642 RESID 14 (V): CB 31.360 31.360 31.312 0.048 RESID 14 (V): H 8.164 8.164 7.983 0.181 RESID 15 (I): N 119.573 119.573 120.084 -0.511 RESID 15 (I): HA 3.517 3.517 3.773 -0.256 RESID 15 (I): C 177.490 177.490 178.513 -1.023 RESID 15 (I): CA 65.828 65.828 64.745 1.083 RESID 15 (I): CB 37.364 37.364 36.772 0.592 RESID 15 (I): H 8.045 8.045 7.905 0.140 RESID 16 (V): N 118.777 118.777 120.627 -1.850 RESID 16 (V): HA 3.597 3.597 3.732 -0.135 RESID 16 (V): C 177.993 177.993 178.322 -0.329 RESID 16 (V): CA 67.680 67.680 66.458 1.222 RESID 16 (V): CB 31.240 31.240 31.299 -0.059 RESID 16 (V): H 8.481 8.481 8.286 0.195 RESID 17 (V): N 120.072 120.072 119.783 0.289 RESID 17 (V): HA 3.602 3.602 3.672 -0.070 RESID 17 (V): C 178.199 178.199 178.135 0.064 RESID 17 (V): CA 67.426 67.426 66.957 0.469 RESID 17 (V): CB 31.187 31.187 31.710 -0.523 RESID 17 (V): H 8.329 8.329 7.778 0.551 RESID 18 (L): N 120.167 120.167 119.108 1.059 RESID 18 (L): HA 4.012 4.012 3.983 0.029 RESID 18 (L): C 178.985 178.985 179.221 -0.236 RESID 18 (L): CA 58.130 58.130 57.699 0.431 RESID 18 (L): CB 42.045 42.045 41.203 0.842 RESID 18 (L): H 8.413 8.413 7.485 0.928 RESID 19 (L): N 118.603 118.603 119.335 -0.732 RESID 19 (L): HA 3.984 3.984 3.901 0.083 RESID 19 (L): C 178.510 178.510 178.750 -0.240 RESID 19 (L): CA 57.831 57.831 57.780 0.051 RESID 19 (L): CB 42.406 42.406 42.072 0.334 RESID 19 (L): H 8.420 8.420 8.104 0.316 RESID 20 (F): N 116.154 116.154 117.318 -1.164 RESID 20 (F): HA 4.508 4.508 4.342 0.166 RESID 20 (F): C 178.062 178.062 176.972 1.090 RESID 20 (F): CA 60.202 60.202 60.108 0.094 RESID 20 (F): CB 40.126 40.126 39.673 0.453 RESID 20 (F): H 8.451 8.451 8.627 -0.176 RESID 21 (G): N 108.705 108.705 105.704 3.001 RESID 21 (G): C 173.997 173.997 174.450 -0.453 RESID 21 (G): CA 46.189 46.189 45.253 0.936 RESID 21 (G): H 8.754 8.754 8.148 0.606 RESID 22 (T): N 111.556 111.556 108.602 2.954 RESID 22 (T): HA 4.080 4.080 3.923 0.157 RESID 22 (T): CA 64.722 64.722 63.478 1.244 RESID 22 (T): CB 69.150 69.150 67.743 1.407 RESID 22 (T): H 8.190 8.190 8.095 0.095 RESID 23 (K): N 121.733 121.733 117.853 3.880 RESID 23 (K): HA 4.175 4.175 4.162 0.013 RESID 23 (K): C 178.622 178.622 177.624 0.998 RESID 23 (K): CA 58.378 58.378 58.345 0.033 RESID 23 (K): CB 31.639 31.639 32.856 -1.217 RESID 23 (K): H 8.165 8.165 7.904 0.261 RESID 24 (K): N 118.854 118.854 120.312 -1.458 RESID 24 (K): HA 4.246 4.246 4.127 0.119 RESID 24 (K): C 177.705 177.705 178.272 -0.567 RESID 24 (K): CA 57.026 57.026 58.350 -1.324 RESID 24 (K): CB 32.471 32.471 31.364 1.107 RESID 24 (K): H 8.144 8.144 8.286 -0.142 RESID 25 (L): N 118.583 118.583 118.411 0.172 RESID 25 (L): HA 4.148 4.148 3.993 0.155 RESID 25 (L): C 177.815 177.815 179.406 -1.591 RESID 25 (L): CA 56.511 56.511 58.399 -1.888 RESID 25 (L): CB 41.955 41.955 41.230 0.725 RESID 25 (L): H 7.820 7.820 8.001 -0.181 RESID 26 (G): N 106.160 106.160 104.400 1.760 RESID 26 (G): C 175.013 175.013 175.728 -0.715 RESID 26 (G): CA 46.414 46.414 46.977 -0.563 RESID 26 (G): H 8.146 8.146 8.343 -0.197 RESID 27 (S): N 116.361 116.361 116.891 -0.530 RESID 27 (S): HA 4.441 4.441 4.330 0.111 RESID 27 (S): C 175.407 175.407 176.148 -0.741 RESID 27 (S): CA 59.665 59.665 61.728 -2.063 RESID 27 (S): CB 63.672 63.672 63.766 -0.094 RESID 27 (S): H 8.046 8.046 7.303 0.743 RESID 28 (I): N 121.108 121.108 116.865 4.243 RESID 28 (I): HA 4.090 4.090 4.446 -0.356 RESID 28 (I): C 176.733 176.733 177.254 -0.521 RESID 28 (I): CA 62.883 62.883 62.756 0.127 RESID 28 (I): CB 38.348 38.348 37.981 0.367 RESID 28 (I): H 7.847 7.847 8.543 -0.696 RESID 29 (G): N 109.304 109.304 108.906 0.398 RESID 29 (G): C 174.534 174.534 176.365 -1.831 RESID 29 (G): CA 46.278 46.278 47.690 -1.412 RESID 29 (G): H 8.329 8.329 8.785 -0.456 RESID 30 (S): N 115.814 115.814 116.288 -0.474 RESID 30 (S): HA 4.301 4.301 4.224 0.077 RESID 30 (S): C 175.445 175.445 176.296 -0.851 RESID 30 (S): CA 60.378 60.378 61.803 -1.425 RESID 30 (S): CB 63.575 63.575 62.855 0.720 RESID 30 (S): H 8.026 8.026 7.919 0.107 RESID 31 (D): N 122.351 122.351 123.496 -1.145 RESID 31 (D): HA 4.648 4.648 4.678 -0.030 RESID 31 (D): C 177.501 177.501 178.354 -0.853 RESID 31 (D): CA 55.138 55.138 56.305 -1.167 RESID 31 (D): CB 40.847 40.847 40.870 -0.023 RESID 31 (D): H 8.261 8.261 7.629 0.632 RESID 32 (L): N 123.303 123.303 121.057 2.246 RESID 32 (L): HA 4.146 4.146 4.172 -0.026 RESID 32 (L): C 178.653 178.653 179.068 -0.415 RESID 32 (L): CA 57.539 57.539 57.770 -0.231 RESID 32 (L): CB 42.175 42.175 41.550 0.625 RESID 32 (L): H 8.400 8.400 8.570 -0.170 RESID 33 (G): N 107.221 107.221 106.439 0.782 RESID 33 (G): C 175.646 175.646 175.378 0.268 RESID 33 (G): CA 47.342 47.342 47.377 -0.035 RESID 33 (G): H 8.582 8.582 8.786 -0.204 RESID 34 (A): N 123.643 123.643 123.392 0.251 RESID 34 (A): HA 4.165 4.165 4.163 0.002 RESID 34 (A): C 180.302 180.302 179.452 0.850 RESID 34 (A): CA 54.422 54.422 54.809 -0.387 RESID 34 (A): CB 18.645 18.645 18.365 0.280 RESID 34 (A): H 8.012 8.012 7.588 0.424 RESID 35 (S): N 115.942 115.942 114.887 1.055 RESID 35 (S): HA 4.342 4.342 4.225 0.117 RESID 35 (S): C 176.430 176.430 176.912 -0.482 RESID 35 (S): CA 61.552 61.552 61.646 -0.094 RESID 35 (S): CB 63.404 63.404 63.242 0.162 RESID 35 (S): H 8.021 8.021 7.887 0.134 RESID 36 (I): N 121.829 121.829 122.691 -0.862 RESID 36 (I): HA 3.855 3.855 3.842 0.013 RESID 36 (I): C 177.310 177.310 177.469 -0.159 RESID 36 (I): CA 64.467 64.467 63.414 1.053 RESID 36 (I): CB 37.790 37.790 37.533 0.257 RESID 36 (I): H 8.170 8.170 8.428 -0.258 RESID 37 (K): N 120.804 120.804 120.907 -0.103 RESID 37 (K): HA 3.998 3.998 3.985 0.013 RESID 37 (K): C 178.932 178.932 179.404 -0.472 RESID 37 (K): CA 59.665 59.665 60.468 -0.803 RESID 37 (K): CB 32.400 32.400 32.187 0.214 RESID 37 (K): H 8.039 8.039 8.084 -0.045 RESID 38 (G): N 107.479 107.479 106.377 1.102 RESID 38 (G): C 176.690 176.690 175.989 0.701 RESID 38 (G): CA 46.426 46.426 46.880 -0.454 RESID 38 (G): H 8.145 8.145 8.247 -0.102 RESID 39 (F): N 122.726 122.726 123.333 -0.607 RESID 39 (F): HA 4.389 4.389 4.293 0.096 RESID 39 (F): C 176.506 176.506 176.708 -0.202 RESID 39 (F): CA 60.235 60.235 60.609 -0.374 RESID 39 (F): CB 39.354 39.354 39.654 -0.300 RESID 39 (F): H 8.078 8.078 8.041 0.037 RESID 40 (K): N 119.668 119.668 119.448 0.220 RESID 40 (K): HA 3.925 3.925 3.953 -0.028 RESID 40 (K): C 178.275 178.275 178.528 -0.253 RESID 40 (K): CA 58.940 58.940 59.625 -0.685 RESID 40 (K): CB 32.523 32.523 32.130 0.392 RESID 40 (K): H 8.192 8.192 9.147 -0.955 RESID 41 (K): N 120.878 120.878 119.668 1.210 RESID 41 (K): HA 4.109 4.109 3.940 0.169 RESID 41 (K): C 177.740 177.740 177.849 -0.109 RESID 41 (K): CA 58.105 58.105 59.058 -0.953 RESID 41 (K): CB 32.516 32.516 32.193 0.323 RESID 41 (K): H 7.997 7.997 8.111 -0.114 RESID 42 (A): N 122.719 122.719 120.998 1.721 RESID 42 (A): HA 4.213 4.213 4.099 0.114 RESID 42 (A): C 178.450 178.450 179.247 -0.797 RESID 42 (A): CA 53.586 53.586 54.413 -0.827 RESID 42 (A): CB 18.919 18.919 18.803 0.116 RESID 42 (A): H 7.900 7.900 7.472 0.428 RESID 43 (M): N 115.999 115.999 115.961 0.038 RESID 43 (M): HA 4.415 4.415 4.527 -0.112 RESID 43 (M): C 176.270 176.270 177.341 -1.071 RESID 43 (M): CA 55.488 55.488 54.998 0.490 RESID 43 (M): CB 33.279 33.279 32.367 0.912 RESID 43 (M): H 7.757 7.757 7.377 0.380 RESID 44 (S): N 115.396 115.396 114.581 0.815 RESID 44 (S): HA 4.463 4.463 4.146 0.317 RESID 44 (S): C 173.950 173.950 173.560 0.390 RESID 44 (S): CA 58.536 58.536 59.730 -1.194 RESID 44 (S): CB 64.380 64.380 63.672 0.708 RESID 44 (S): H 7.821 7.821 8.298 -0.477 RESID 45 (D): N 123.208 123.208 120.901 2.307 RESID 45 (D): HA 4.576 4.576 4.614 -0.038 RESID 45 (D): C 175.990 175.990 175.722 0.268 RESID 45 (D): CA 54.264 54.264 54.922 -0.658 RESID 45 (D): CB 41.410 41.410 41.188 0.222 RESID 45 (D): H 8.293 8.293 8.382 -0.089 RESID 46 (D): N 121.430 121.430 119.682 1.748 RESID 46 (D): HA 4.542 4.542 4.542 -0.000 RESID 46 (D): C 176.060 176.060 175.923 0.137 RESID 46 (D): CA 54.250 54.250 53.630 0.620 RESID 46 (D): CB 41.500 41.500 39.675 1.825 RESID 46 (D): H 8.239 8.239 8.022 0.217 RESID 47 (E): N 123.031 123.031 118.638 4.393 RESID 47 (E): HA 4.528 4.528 3.982 0.546 RESID 47 (E): CA 54.651 54.651 56.156 -1.505 RESID 47 (E): CB 29.910 29.910 28.102 1.808 RESID 47 (E): H 8.163 8.163 7.948 0.215 N HA C CA CB H RESID 3 (G): 1.515 ----- 0.519 0.711 ----- 0.951 RESID 4 (I): -0.912 0.053 ----- 0.535 0.961 -0.393 RESID 5 (S): -0.938 -0.144 0.095 0.474 0.975 -0.121 RESID 6 (I): -0.209 -0.222 -1.629 -0.145 -0.101 0.443 RESID 7 (W): -1.876 -0.010 0.164 -1.377 0.564 -0.743 RESID 8 (Q): -0.023 0.175 -0.379 0.387 0.174 -1.062 RESID 9 (L): -2.481 0.037 -0.662 0.170 0.246 -0.686 RESID 10 (L): -1.670 0.111 -1.082 0.041 0.079 0.479 RESID 11 (I): -1.568 0.098 -0.535 -0.220 -0.197 0.714 RESID 12 (I): -1.709 -0.093 -0.904 1.728 0.524 -0.016 RESID 13 (A): -1.222 -0.277 -1.456 0.342 -0.325 -0.493 RESID 14 (V): -3.026 -0.291 -0.952 0.642 0.048 0.181 RESID 15 (I): -0.511 -0.256 -1.023 1.083 0.592 0.140 RESID 16 (V): -1.850 -0.135 -0.329 1.222 -0.059 0.195 RESID 17 (V): 0.289 -0.070 0.064 0.469 -0.523 0.551 RESID 18 (L): 1.059 0.029 -0.236 0.431 0.842 0.928 RESID 19 (L): -0.732 0.083 -0.240 0.051 0.334 0.316 RESID 20 (F): -1.164 0.166 1.090 0.094 0.453 -0.176 RESID 21 (G): 3.001 ----- -0.453 0.936 ----- 0.606 RESID 22 (T): 2.954 0.157 ----- 1.244 1.407 0.095 RESID 23 (K): 3.880 0.013 0.998 0.033 -1.217 0.261 RESID 24 (K): -1.458 0.119 -0.567 -1.324 1.107 -0.142 RESID 25 (L): 0.172 0.155 -1.591 -1.888 0.725 -0.181 RESID 26 (G): 1.760 ----- -0.715 -0.563 ----- -0.197 RESID 27 (S): -0.530 0.111 -0.741 -2.063 -0.094 0.743 RESID 28 (I): 4.243 -0.356 -0.521 0.127 0.367 -0.696 RESID 29 (G): 0.398 ----- -1.831 -1.412 ----- -0.456 RESID 30 (S): -0.474 0.077 -0.851 -1.425 0.720 0.107 RESID 31 (D): -1.145 -0.030 -0.853 -1.167 -0.023 0.632 RESID 32 (L): 2.246 -0.026 -0.415 -0.231 0.625 -0.170 RESID 33 (G): 0.782 ----- 0.268 -0.035 ----- -0.204 RESID 34 (A): 0.251 0.002 0.850 -0.387 0.280 0.424 RESID 35 (S): 1.055 0.117 -0.482 -0.094 0.162 0.134 RESID 36 (I): -0.862 0.013 -0.159 1.053 0.257 -0.258 RESID 37 (K): -0.103 0.013 -0.472 -0.803 0.214 -0.045 RESID 38 (G): 1.102 ----- 0.701 -0.454 ----- -0.102 RESID 39 (F): -0.607 0.096 -0.202 -0.374 -0.300 0.037 RESID 40 (K): 0.220 -0.028 -0.253 -0.685 0.392 -0.955 RESID 41 (K): 1.210 0.169 -0.109 -0.953 0.323 -0.114 RESID 42 (A): 1.721 0.114 -0.797 -0.827 0.116 0.428 RESID 43 (M): 0.038 -0.112 -1.071 0.490 0.912 0.380 RESID 44 (S): 0.815 0.317 0.390 -1.194 0.708 -0.477 RESID 45 (D): 2.307 -0.038 0.268 -0.658 0.222 -0.089 RESID 46 (D): 1.748 -0.000 0.137 0.620 1.825 0.217 RESID 47 (E): 4.393 0.546 ----- -1.505 1.808 0.215 DATA CS_STAT_INFO N RMS: 1.740 ppm Count: 46 Average Difference: -0.266 +/- 1.739 ppm DATA CS_STAT_INFO HA RMS: 0.176 ppm Count: 53 Average Difference: -0.054 +/- 0.169 ppm DATA CS_STAT_INFO C RMS: 0.777 ppm Count: 43 Average Difference: 0.386 +/- 0.682 ppm DATA CS_STAT_INFO CA RMS: 0.903 ppm Count: 46 Average Difference: 0.130 +/- 0.903 ppm DATA CS_STAT_INFO CB RMS: 0.702 ppm Count: 39 Average Difference: -0.388 +/- 0.592 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 46 Average Difference: -0.042 +/- 0.474 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.485 109.485 107.394 2.091 RESID 2 (G): C 174.370 174.370 174.468 -0.098 RESID 2 (G): CA 46.411 46.411 45.103 1.308 RESID 2 (G): H 8.713 8.713 8.089 0.624 RESID 3 (G): N 108.308 108.308 108.627 -0.319 RESID 3 (G): C 173.840 173.840 175.001 -1.161 RESID 3 (G): CA 45.276 45.276 44.590 0.686 RESID 3 (G): H 8.326 8.326 7.845 0.481 RESID 4 (I): N 120.682 120.682 119.286 1.396 RESID 4 (I): HA 4.330 4.330 4.052 0.278 RESID 4 (I): CA 60.610 60.610 63.206 -2.596 RESID 4 (I): CB 39.100 39.100 38.370 0.730 RESID 4 (I): H 7.605 7.605 7.963 -0.358 RESID 5 (S): N 121.157 121.157 110.683 10.474 RESID 5 (S): HA 4.676 4.676 4.641 0.035 RESID 5 (S): C 175.720 175.720 174.432 1.288 RESID 5 (S): CA 57.000 57.000 57.718 -0.718 RESID 5 (S): CB 65.760 65.760 64.468 1.292 RESID 5 (S): H 8.167 8.167 7.511 0.656 RESID 6 (I): N 123.227 123.227 123.563 -0.336 RESID 6 (I): HA 3.771 3.771 3.899 -0.128 RESID 6 (I): C 176.660 176.660 177.534 -0.874 RESID 6 (I): CA 63.890 63.890 64.597 -0.707 RESID 6 (I): CB 37.173 37.173 37.523 -0.350 RESID 6 (I): H 9.080 9.080 8.743 0.337 RESID 7 (W): N 119.286 119.286 121.094 -1.808 RESID 7 (W): HA 4.365 4.365 4.418 -0.053 RESID 7 (W): C 177.800 177.800 177.808 -0.008 RESID 7 (W): CA 59.411 59.411 60.728 -1.317 RESID 7 (W): CB 29.263 29.263 28.849 0.414 RESID 7 (W): H 7.536 7.536 8.347 -0.811 RESID 8 (Q): N 117.821 117.821 117.688 0.133 RESID 8 (Q): HA 3.732 3.732 3.798 -0.066 RESID 8 (Q): C 177.765 177.765 178.466 -0.701 RESID 8 (Q): CA 59.367 59.367 58.763 0.604 RESID 8 (Q): CB 28.094 28.094 28.127 -0.033 RESID 8 (Q): H 7.132 7.132 8.363 -1.231 RESID 9 (L): N 118.175 118.175 120.939 -2.764 RESID 9 (L): HA 3.916 3.916 3.919 -0.003 RESID 9 (L): C 178.096 178.096 179.179 -1.083 RESID 9 (L): CA 58.057 58.057 58.014 0.042 RESID 9 (L): CB 41.803 41.803 41.577 0.226 RESID 9 (L): H 7.680 7.680 8.374 -0.694 RESID 10 (L): N 118.370 118.370 120.118 -1.748 RESID 10 (L): HA 3.954 3.954 3.818 0.136 RESID 10 (L): C 177.930 177.930 178.982 -1.052 RESID 10 (L): CA 58.215 58.215 58.234 -0.019 RESID 10 (L): CB 41.770 41.770 41.633 0.137 RESID 10 (L): H 8.182 8.182 7.821 0.361 RESID 11 (I): N 117.907 117.907 119.590 -1.683 RESID 11 (I): HA 3.616 3.616 3.437 0.179 RESID 11 (I): C 177.370 177.370 177.953 -0.583 RESID 11 (I): CA 65.245 65.245 65.605 -0.360 RESID 11 (I): CB 37.290 37.290 37.626 -0.336 RESID 11 (I): H 7.676 7.676 7.094 0.582 RESID 12 (I): N 118.851 118.851 120.600 -1.749 RESID 12 (I): HA 3.525 3.525 3.639 -0.114 RESID 12 (I): C 176.908 176.908 177.798 -0.890 RESID 12 (I): CA 65.463 65.463 63.693 1.770 RESID 12 (I): CB 37.450 37.450 36.932 0.518 RESID 12 (I): H 7.756 7.756 7.880 -0.124 RESID 13 (A): N 121.114 121.114 122.172 -1.058 RESID 13 (A): HA 3.822 3.822 4.085 -0.263 RESID 13 (A): C 178.605 178.605 180.023 -1.418 RESID 13 (A): CA 55.753 55.753 55.339 0.414 RESID 13 (A): CB 17.799 17.799 18.100 -0.301 RESID 13 (A): H 8.367 8.367 8.787 -0.420 RESID 14 (V): N 116.560 116.560 119.427 -2.867 RESID 14 (V): HA 3.418 3.418 3.549 -0.131 RESID 14 (V): C 177.236 177.236 177.938 -0.702 RESID 14 (V): CA 67.304 67.304 66.753 0.551 RESID 14 (V): CB 31.360 31.360 31.842 -0.482 RESID 14 (V): H 8.164 8.164 8.060 0.104 RESID 15 (I): N 119.573 119.573 120.014 -0.441 RESID 15 (I): HA 3.517 3.517 3.639 -0.122 RESID 15 (I): C 177.490 177.490 178.000 -0.510 RESID 15 (I): CA 65.828 65.828 65.555 0.273 RESID 15 (I): CB 37.364 37.364 37.808 -0.444 RESID 15 (I): H 8.045 8.045 7.883 0.162 RESID 16 (V): N 118.777 118.777 119.941 -1.164 RESID 16 (V): HA 3.597 3.597 3.663 -0.066 RESID 16 (V): C 177.993 177.993 177.613 0.380 RESID 16 (V): CA 67.680 67.680 67.041 0.639 RESID 16 (V): CB 31.240 31.240 31.992 -0.752 RESID 16 (V): H 8.481 8.481 8.118 0.363 RESID 17 (V): N 120.072 120.072 119.791 0.281 RESID 17 (V): HA 3.602 3.602 3.668 -0.066 RESID 17 (V): C 178.199 178.199 177.899 0.300 RESID 17 (V): CA 67.426 67.426 66.930 0.496 RESID 17 (V): CB 31.187 31.187 31.666 -0.479 RESID 17 (V): H 8.329 8.329 7.740 0.589 RESID 18 (L): N 120.167 120.167 119.240 0.927 RESID 18 (L): HA 4.012 4.012 3.966 0.046 RESID 18 (L): C 178.985 178.985 179.288 -0.303 RESID 18 (L): CA 58.130 58.130 57.674 0.456 RESID 18 (L): CB 42.045 42.045 41.495 0.550 RESID 18 (L): H 8.413 8.413 7.527 0.886 RESID 19 (L): N 118.603 118.603 116.841 1.762 RESID 19 (L): HA 3.984 3.984 4.043 -0.059 RESID 19 (L): C 178.510 178.510 178.825 -0.315 RESID 19 (L): CA 57.831 57.831 57.490 0.341 RESID 19 (L): CB 42.406 42.406 41.332 1.074 RESID 19 (L): H 8.420 8.420 7.688 0.732 RESID 20 (F): N 116.154 116.154 118.825 -2.671 RESID 20 (F): HA 4.508 4.508 4.289 0.219 RESID 20 (F): C 178.062 178.062 176.799 1.263 RESID 20 (F): CA 60.202 60.202 60.336 -0.134 RESID 20 (F): CB 40.126 40.126 39.865 0.261 RESID 20 (F): H 8.451 8.451 8.259 0.192 RESID 21 (G): N 108.705 108.705 103.741 4.964 RESID 21 (G): C 173.997 173.997 174.438 -0.441 RESID 21 (G): CA 46.189 46.189 45.438 0.751 RESID 21 (G): H 8.754 8.754 8.045 0.709 RESID 22 (T): N 111.556 111.556 110.067 1.489 RESID 22 (T): HA 4.080 4.080 3.868 0.212 RESID 22 (T): CA 64.722 64.722 63.807 0.915 RESID 22 (T): CB 69.150 69.150 67.585 1.565 RESID 22 (T): H 8.190 8.190 8.059 0.131 RESID 23 (K): N 121.733 121.733 118.741 2.992 RESID 23 (K): HA 4.175 4.175 4.247 -0.072 RESID 23 (K): C 178.622 178.622 177.472 1.150 RESID 23 (K): CA 58.378 58.378 58.118 0.260 RESID 23 (K): CB 31.639 31.639 32.680 -1.041 RESID 23 (K): H 8.165 8.165 8.124 0.041 RESID 24 (K): N 118.854 118.854 120.525 -1.671 RESID 24 (K): HA 4.246 4.246 4.316 -0.070 RESID 24 (K): C 177.705 177.705 178.384 -0.679 RESID 24 (K): CA 57.026 57.026 57.814 -0.788 RESID 24 (K): CB 32.471 32.471 31.530 0.941 RESID 24 (K): H 8.144 8.144 7.740 0.404 RESID 25 (L): N 118.583 118.583 119.085 -0.502 RESID 25 (L): HA 4.148 4.148 3.888 0.260 RESID 25 (L): C 177.815 177.815 178.757 -0.942 RESID 25 (L): CA 56.511 56.511 58.437 -1.926 RESID 25 (L): CB 41.955 41.955 40.989 0.967 RESID 25 (L): H 7.820 7.820 8.229 -0.409 RESID 26 (G): N 106.160 106.160 102.314 3.846 RESID 26 (G): C 175.013 175.013 175.631 -0.618 RESID 26 (G): CA 46.414 46.414 46.495 -0.081 RESID 26 (G): H 8.146 8.146 8.067 0.079 RESID 27 (S): N 116.361 116.361 116.186 0.175 RESID 27 (S): HA 4.441 4.441 4.557 -0.116 RESID 27 (S): C 175.407 175.407 175.933 -0.526 RESID 27 (S): CA 59.665 59.665 60.139 -0.474 RESID 27 (S): CB 63.672 63.672 64.193 -0.521 RESID 27 (S): H 8.046 8.046 8.061 -0.015 RESID 28 (I): N 121.108 121.108 115.159 5.949 RESID 28 (I): HA 4.090 4.090 4.465 -0.375 RESID 28 (I): C 176.733 176.733 177.143 -0.410 RESID 28 (I): CA 62.883 62.883 63.216 -0.333 RESID 28 (I): CB 38.348 38.348 38.136 0.211 RESID 28 (I): H 7.847 7.847 8.709 -0.862 RESID 29 (G): N 109.304 109.304 108.896 0.408 RESID 29 (G): C 174.534 174.534 175.969 -1.435 RESID 29 (G): CA 46.278 46.278 47.785 -1.507 RESID 29 (G): H 8.329 8.329 8.166 0.163 RESID 30 (S): N 115.814 115.814 116.520 -0.706 RESID 30 (S): HA 4.301 4.301 4.122 0.179 RESID 30 (S): C 175.445 175.445 176.540 -1.095 RESID 30 (S): CA 60.378 60.378 61.731 -1.353 RESID 30 (S): CB 63.575 63.575 62.968 0.607 RESID 30 (S): H 8.026 8.026 8.159 -0.133 RESID 31 (D): N 122.351 122.351 123.251 -0.900 RESID 31 (D): HA 4.648 4.648 4.580 0.068 RESID 31 (D): C 177.501 177.501 178.383 -0.882 RESID 31 (D): CA 55.138 55.138 56.404 -1.266 RESID 31 (D): CB 40.847 40.847 40.571 0.276 RESID 31 (D): H 8.261 8.261 7.648 0.613 RESID 32 (L): N 123.303 123.303 120.865 2.438 RESID 32 (L): HA 4.146 4.146 4.093 0.053 RESID 32 (L): C 178.653 178.653 179.241 -0.588 RESID 32 (L): CA 57.539 57.539 57.983 -0.444 RESID 32 (L): CB 42.175 42.175 41.515 0.660 RESID 32 (L): H 8.400 8.400 8.145 0.255 RESID 33 (G): N 107.221 107.221 106.594 0.627 RESID 33 (G): C 175.646 175.646 175.509 0.137 RESID 33 (G): CA 47.342 47.342 47.265 0.077 RESID 33 (G): H 8.582 8.582 8.817 -0.235 RESID 34 (A): N 123.643 123.643 123.767 -0.124 RESID 34 (A): HA 4.165 4.165 4.246 -0.081 RESID 34 (A): C 180.302 180.302 179.842 0.460 RESID 34 (A): CA 54.422 54.422 54.710 -0.288 RESID 34 (A): CB 18.645 18.645 18.511 0.134 RESID 34 (A): H 8.012 8.012 7.719 0.293 RESID 35 (S): N 115.942 115.942 115.758 0.184 RESID 35 (S): HA 4.342 4.342 4.217 0.125 RESID 35 (S): C 176.430 176.430 176.891 -0.461 RESID 35 (S): CA 61.552 61.552 62.260 -0.708 RESID 35 (S): CB 63.404 63.404 63.130 0.274 RESID 35 (S): H 8.021 8.021 8.384 -0.363 RESID 36 (I): N 121.829 121.829 122.246 -0.417 RESID 36 (I): HA 3.855 3.855 3.920 -0.065 RESID 36 (I): C 177.310 177.310 177.292 0.018 RESID 36 (I): CA 64.467 64.467 63.264 1.203 RESID 36 (I): CB 37.790 37.790 37.635 0.155 RESID 36 (I): H 8.170 8.170 8.453 -0.283 RESID 37 (K): N 120.804 120.804 120.902 -0.098 RESID 37 (K): HA 3.998 3.998 3.978 0.020 RESID 37 (K): C 178.932 178.932 179.347 -0.415 RESID 37 (K): CA 59.665 59.665 60.429 -0.764 RESID 37 (K): CB 32.400 32.400 32.165 0.235 RESID 37 (K): H 8.039 8.039 7.956 0.083 RESID 38 (G): N 107.479 107.479 106.360 1.119 RESID 38 (G): C 176.690 176.690 176.085 0.605 RESID 38 (G): CA 46.426 46.426 46.974 -0.548 RESID 38 (G): H 8.145 8.145 8.255 -0.110 RESID 39 (F): N 122.726 122.726 123.465 -0.739 RESID 39 (F): HA 4.389 4.389 4.294 0.095 RESID 39 (F): C 176.506 176.506 176.718 -0.212 RESID 39 (F): CA 60.235 60.235 60.522 -0.286 RESID 39 (F): CB 39.354 39.354 39.552 -0.198 RESID 39 (F): H 8.078 8.078 7.930 0.148 RESID 40 (K): N 119.668 119.668 119.222 0.446 RESID 40 (K): HA 3.925 3.925 3.723 0.202 RESID 40 (K): C 178.275 178.275 178.685 -0.410 RESID 40 (K): CA 58.940 58.940 59.391 -0.451 RESID 40 (K): CB 32.523 32.523 32.110 0.413 RESID 40 (K): H 8.192 8.192 9.002 -0.810 RESID 41 (K): N 120.878 120.878 119.806 1.072 RESID 41 (K): HA 4.109 4.109 3.995 0.114 RESID 41 (K): C 177.740 177.740 178.632 -0.892 RESID 41 (K): CA 58.105 58.105 59.112 -1.007 RESID 41 (K): CB 32.516 32.516 32.373 0.143 RESID 41 (K): H 7.997 7.997 8.170 -0.173 RESID 42 (A): N 122.719 122.719 120.859 1.860 RESID 42 (A): HA 4.213 4.213 4.055 0.158 RESID 42 (A): C 178.450 178.450 179.074 -0.624 RESID 42 (A): CA 53.586 53.586 54.503 -0.917 RESID 42 (A): CB 18.919 18.919 18.637 0.281 RESID 42 (A): H 7.900 7.900 7.443 0.457 RESID 43 (M): N 115.999 115.999 115.706 0.293 RESID 43 (M): HA 4.415 4.415 4.261 0.154 RESID 43 (M): C 176.270 176.270 177.830 -1.560 RESID 43 (M): CA 55.488 55.488 56.471 -0.983 RESID 43 (M): CB 33.279 33.279 32.794 0.485 RESID 43 (M): H 7.757 7.757 7.545 0.212 RESID 44 (S): N 115.396 115.396 115.450 -0.054 RESID 44 (S): HA 4.463 4.463 4.196 0.267 RESID 44 (S): C 173.950 173.950 175.237 -1.287 RESID 44 (S): CA 58.536 58.536 59.832 -1.296 RESID 44 (S): CB 64.380 64.380 63.605 0.775 RESID 44 (S): H 7.821 7.821 7.793 0.028 RESID 45 (D): N 123.208 123.208 121.609 1.599 RESID 45 (D): HA 4.576 4.576 4.327 0.249 RESID 45 (D): C 175.990 175.990 175.825 0.165 RESID 45 (D): CA 54.264 54.264 54.886 -0.622 RESID 45 (D): CB 41.410 41.410 40.246 1.164 RESID 45 (D): H 8.293 8.293 7.837 0.456 RESID 46 (D): N 121.430 121.430 124.311 -2.881 RESID 46 (D): HA 4.542 4.542 4.499 0.043 RESID 46 (D): C 176.060 176.060 175.697 0.363 RESID 46 (D): CA 54.250 54.250 53.788 0.462 RESID 46 (D): CB 41.500 41.500 39.998 1.502 RESID 46 (D): H 8.239 8.239 8.572 -0.333 RESID 47 (E): N 123.031 123.031 118.799 4.232 RESID 47 (E): HA 4.528 4.528 4.034 0.494 RESID 47 (E): CA 54.651 54.651 57.027 -2.376 RESID 47 (E): CB 29.910 29.910 28.320 1.589 RESID 47 (E): H 8.163 8.163 8.177 -0.014 N HA C CA CB H RESID 3 (G): -0.319 ----- -1.161 0.686 ----- 0.481 RESID 4 (I): 1.396 0.278 ----- -2.596 0.730 -0.358 RESID 5 (S): 10.474 0.035 1.288 -0.718 1.292 0.656 RESID 6 (I): -0.336 -0.128 -0.874 -0.707 -0.350 0.337 RESID 7 (W): -1.808 -0.053 -0.008 -1.317 0.414 -0.811 RESID 8 (Q): 0.133 -0.066 -0.701 0.604 -0.033 -1.231 RESID 9 (L): -2.764 -0.003 -1.083 0.042 0.226 -0.694 RESID 10 (L): -1.748 0.136 -1.052 -0.019 0.137 0.361 RESID 11 (I): -1.683 0.179 -0.583 -0.360 -0.336 0.582 RESID 12 (I): -1.749 -0.114 -0.890 1.770 0.518 -0.124 RESID 13 (A): -1.058 -0.263 -1.418 0.414 -0.301 -0.420 RESID 14 (V): -2.867 -0.131 -0.702 0.551 -0.482 0.104 RESID 15 (I): -0.441 -0.122 -0.510 0.273 -0.444 0.162 RESID 16 (V): -1.164 -0.066 0.380 0.639 -0.752 0.363 RESID 17 (V): 0.281 -0.066 0.300 0.496 -0.479 0.589 RESID 18 (L): 0.927 0.046 -0.303 0.456 0.550 0.886 RESID 19 (L): 1.762 -0.059 -0.315 0.341 1.074 0.732 RESID 20 (F): -2.671 0.219 1.263 -0.134 0.261 0.192 RESID 21 (G): 4.964 ----- -0.441 0.751 ----- 0.709 RESID 22 (T): 1.489 0.212 ----- 0.915 1.565 0.131 RESID 23 (K): 2.992 -0.072 1.150 0.260 -1.041 0.041 RESID 24 (K): -1.671 -0.070 -0.679 -0.788 0.941 0.404 RESID 25 (L): -0.502 0.260 -0.942 -1.926 0.967 -0.409 RESID 26 (G): 3.846 ----- -0.618 -0.081 ----- 0.079 RESID 27 (S): 0.175 -0.116 -0.526 -0.474 -0.521 -0.015 RESID 28 (I): 5.949 -0.375 -0.410 -0.333 0.211 -0.862 RESID 29 (G): 0.408 ----- -1.435 -1.507 ----- 0.163 RESID 30 (S): -0.706 0.179 -1.095 -1.353 0.607 -0.133 RESID 31 (D): -0.900 0.068 -0.882 -1.266 0.276 0.613 RESID 32 (L): 2.438 0.053 -0.588 -0.444 0.660 0.255 RESID 33 (G): 0.627 ----- 0.137 0.077 ----- -0.235 RESID 34 (A): -0.124 -0.081 0.460 -0.288 0.134 0.293 RESID 35 (S): 0.184 0.125 -0.461 -0.708 0.274 -0.363 RESID 36 (I): -0.417 -0.065 0.018 1.203 0.155 -0.283 RESID 37 (K): -0.098 0.020 -0.415 -0.764 0.235 0.083 RESID 38 (G): 1.119 ----- 0.605 -0.548 ----- -0.110 RESID 39 (F): -0.739 0.095 -0.212 -0.286 -0.198 0.148 RESID 40 (K): 0.446 0.202 -0.410 -0.451 0.413 -0.810 RESID 41 (K): 1.072 0.114 -0.892 -1.007 0.143 -0.173 RESID 42 (A): 1.860 0.158 -0.624 -0.917 0.281 0.457 RESID 43 (M): 0.293 0.154 -1.560 -0.983 0.485 0.212 RESID 44 (S): -0.054 0.267 -1.287 -1.296 0.775 0.028 RESID 45 (D): 1.599 0.249 0.165 -0.622 1.164 0.456 RESID 46 (D): -2.881 0.043 0.363 0.462 1.502 -0.333 RESID 47 (E): 4.232 0.494 ----- -2.376 1.589 -0.014 DATA CS_STAT_INFO N RMS: 2.514 ppm Count: 46 Average Difference: -0.523 +/- 2.486 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 53 Average Difference: -0.048 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.795 ppm Count: 43 Average Difference: 0.396 +/- 0.697 ppm DATA CS_STAT_INFO CA RMS: 0.965 ppm Count: 46 Average Difference: 0.283 +/- 0.933 ppm DATA CS_STAT_INFO CB RMS: 0.712 ppm Count: 39 Average Difference: -0.324 +/- 0.643 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 46 Average Difference: -0.060 +/- 0.473 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.485 109.485 108.548 0.937 RESID 2 (G): C 174.370 174.370 174.040 0.330 RESID 2 (G): CA 46.411 46.411 45.822 0.590 RESID 2 (G): H 8.713 8.713 8.603 0.110 RESID 3 (G): N 108.308 108.308 107.843 0.465 RESID 3 (G): C 173.840 173.840 174.818 -0.978 RESID 3 (G): CA 45.276 45.276 44.508 0.768 RESID 3 (G): H 8.326 8.326 7.925 0.401 RESID 4 (I): N 120.682 120.682 119.490 1.192 RESID 4 (I): HA 4.330 4.330 4.038 0.292 RESID 4 (I): CA 60.610 60.610 63.132 -2.522 RESID 4 (I): CB 39.100 39.100 38.430 0.670 RESID 4 (I): H 7.605 7.605 8.108 -0.503 RESID 5 (S): N 121.157 121.157 110.800 10.357 RESID 5 (S): HA 4.676 4.676 4.556 0.120 RESID 5 (S): C 175.720 175.720 174.220 1.500 RESID 5 (S): CA 57.000 57.000 57.533 -0.533 RESID 5 (S): CB 65.760 65.760 64.284 1.476 RESID 5 (S): H 8.167 8.167 7.445 0.722 RESID 6 (I): N 123.227 123.227 123.704 -0.477 RESID 6 (I): HA 3.771 3.771 3.847 -0.076 RESID 6 (I): C 176.660 176.660 177.197 -0.537 RESID 6 (I): CA 63.890 63.890 64.570 -0.680 RESID 6 (I): CB 37.173 37.173 37.759 -0.586 RESID 6 (I): H 9.080 9.080 8.721 0.359 RESID 7 (W): N 119.286 119.286 120.106 -0.820 RESID 7 (W): HA 4.365 4.365 4.313 0.052 RESID 7 (W): C 177.800 177.800 178.650 -0.850 RESID 7 (W): CA 59.411 59.411 60.912 -1.501 RESID 7 (W): CB 29.263 29.263 28.646 0.617 RESID 7 (W): H 7.536 7.536 8.093 -0.557 RESID 8 (Q): N 117.821 117.821 117.517 0.304 RESID 8 (Q): HA 3.732 3.732 4.173 -0.441 RESID 8 (Q): C 177.765 177.765 178.470 -0.705 RESID 8 (Q): CA 59.367 59.367 59.216 0.151 RESID 8 (Q): CB 28.094 28.094 27.726 0.368 RESID 8 (Q): H 7.132 7.132 8.621 -1.489 RESID 9 (L): N 118.175 118.175 120.751 -2.576 RESID 9 (L): HA 3.916 3.916 4.215 -0.299 RESID 9 (L): C 178.096 178.096 178.338 -0.242 RESID 9 (L): CA 58.057 58.057 58.284 -0.227 RESID 9 (L): CB 41.803 41.803 41.347 0.456 RESID 9 (L): H 7.680 7.680 8.311 -0.631 RESID 10 (L): N 118.370 118.370 121.010 -2.640 RESID 10 (L): HA 3.954 3.954 3.866 0.088 RESID 10 (L): C 177.930 177.930 179.286 -1.356 RESID 10 (L): CA 58.215 58.215 58.340 -0.125 RESID 10 (L): CB 41.770 41.770 41.589 0.181 RESID 10 (L): H 8.182 8.182 8.329 -0.147 RESID 11 (I): N 117.907 117.907 119.481 -1.574 RESID 11 (I): HA 3.616 3.616 3.702 -0.086 RESID 11 (I): C 177.370 177.370 178.003 -0.633 RESID 11 (I): CA 65.245 65.245 66.084 -0.839 RESID 11 (I): CB 37.290 37.290 38.067 -0.777 RESID 11 (I): H 7.676 7.676 8.028 -0.352 RESID 12 (I): N 118.851 118.851 120.334 -1.483 RESID 12 (I): HA 3.525 3.525 3.608 -0.083 RESID 12 (I): C 176.908 176.908 177.757 -0.849 RESID 12 (I): CA 65.463 65.463 65.689 -0.226 RESID 12 (I): CB 37.450 37.450 37.674 -0.224 RESID 12 (I): H 7.756 7.756 7.860 -0.104 RESID 13 (A): N 121.114 121.114 122.483 -1.369 RESID 13 (A): HA 3.822 3.822 4.093 -0.271 RESID 13 (A): C 178.605 178.605 179.755 -1.150 RESID 13 (A): CA 55.753 55.753 55.401 0.352 RESID 13 (A): CB 17.799 17.799 18.112 -0.313 RESID 13 (A): H 8.367 8.367 8.674 -0.307 RESID 14 (V): N 116.560 116.560 119.745 -3.185 RESID 14 (V): HA 3.418 3.418 3.626 -0.208 RESID 14 (V): C 177.236 177.236 178.103 -0.867 RESID 14 (V): CA 67.304 67.304 66.663 0.641 RESID 14 (V): CB 31.360 31.360 31.832 -0.472 RESID 14 (V): H 8.164 8.164 7.886 0.278 RESID 15 (I): N 119.573 119.573 119.841 -0.268 RESID 15 (I): HA 3.517 3.517 3.774 -0.257 RESID 15 (I): C 177.490 177.490 178.346 -0.856 RESID 15 (I): CA 65.828 65.828 64.590 1.238 RESID 15 (I): CB 37.364 37.364 36.871 0.493 RESID 15 (I): H 8.045 8.045 8.008 0.037 RESID 16 (V): N 118.777 118.777 120.343 -1.566 RESID 16 (V): HA 3.597 3.597 3.746 -0.149 RESID 16 (V): C 177.993 177.993 177.957 0.036 RESID 16 (V): CA 67.680 67.680 67.083 0.597 RESID 16 (V): CB 31.240 31.240 31.989 -0.750 RESID 16 (V): H 8.481 8.481 8.450 0.031 RESID 17 (V): N 120.072 120.072 120.041 0.031 RESID 17 (V): HA 3.602 3.602 3.756 -0.154 RESID 17 (V): C 178.199 178.199 177.939 0.260 RESID 17 (V): CA 67.426 67.426 67.210 0.216 RESID 17 (V): CB 31.187 31.187 31.707 -0.520 RESID 17 (V): H 8.329 8.329 7.752 0.577 RESID 18 (L): N 120.167 120.167 119.181 0.986 RESID 18 (L): HA 4.012 4.012 3.969 0.043 RESID 18 (L): C 178.985 178.985 179.200 -0.215 RESID 18 (L): CA 58.130 58.130 57.772 0.358 RESID 18 (L): CB 42.045 42.045 41.432 0.613 RESID 18 (L): H 8.413 8.413 7.574 0.839 RESID 19 (L): N 118.603 118.603 117.087 1.516 RESID 19 (L): HA 3.984 3.984 4.049 -0.065 RESID 19 (L): C 178.510 178.510 178.941 -0.431 RESID 19 (L): CA 57.831 57.831 57.552 0.279 RESID 19 (L): CB 42.406 42.406 41.323 1.083 RESID 19 (L): H 8.420 8.420 7.704 0.716 RESID 20 (F): N 116.154 116.154 118.775 -2.621 RESID 20 (F): HA 4.508 4.508 4.305 0.203 RESID 20 (F): C 178.062 178.062 177.354 0.708 RESID 20 (F): CA 60.202 60.202 60.170 0.031 RESID 20 (F): CB 40.126 40.126 39.650 0.476 RESID 20 (F): H 8.451 8.451 8.335 0.116 RESID 21 (G): N 108.705 108.705 105.806 2.899 RESID 21 (G): C 173.997 173.997 174.572 -0.575 RESID 21 (G): CA 46.189 46.189 45.601 0.588 RESID 21 (G): H 8.754 8.754 8.003 0.751 RESID 22 (T): N 111.556 111.556 109.239 2.317 RESID 22 (T): HA 4.080 4.080 3.897 0.183 RESID 22 (T): CA 64.722 64.722 63.724 0.998 RESID 22 (T): CB 69.150 69.150 67.651 1.499 RESID 22 (T): H 8.190 8.190 7.912 0.278 RESID 23 (K): N 121.733 121.733 118.693 3.040 RESID 23 (K): HA 4.175 4.175 4.139 0.036 RESID 23 (K): C 178.622 178.622 178.045 0.577 RESID 23 (K): CA 58.378 58.378 58.570 -0.192 RESID 23 (K): CB 31.639 31.639 32.417 -0.778 RESID 23 (K): H 8.165 8.165 7.636 0.529 RESID 24 (K): N 118.854 118.854 119.674 -0.820 RESID 24 (K): HA 4.246 4.246 4.104 0.142 RESID 24 (K): C 177.705 177.705 178.366 -0.661 RESID 24 (K): CA 57.026 57.026 58.667 -1.641 RESID 24 (K): CB 32.471 32.471 31.793 0.678 RESID 24 (K): H 8.144 8.144 8.297 -0.153 RESID 25 (L): N 118.583 118.583 118.835 -0.252 RESID 25 (L): HA 4.148 4.148 3.970 0.178 RESID 25 (L): C 177.815 177.815 179.007 -1.192 RESID 25 (L): CA 56.511 56.511 58.319 -1.808 RESID 25 (L): CB 41.955 41.955 41.388 0.567 RESID 25 (L): H 7.820 7.820 8.007 -0.187 RESID 26 (G): N 106.160 106.160 103.970 2.190 RESID 26 (G): C 175.013 175.013 175.590 -0.577 RESID 26 (G): CA 46.414 46.414 46.714 -0.299 RESID 26 (G): H 8.146 8.146 7.878 0.268 RESID 27 (S): N 116.361 116.361 115.593 0.768 RESID 27 (S): HA 4.441 4.441 4.581 -0.140 RESID 27 (S): C 175.407 175.407 175.496 -0.089 RESID 27 (S): CA 59.665 59.665 60.299 -0.634 RESID 27 (S): CB 63.672 63.672 64.836 -1.164 RESID 27 (S): H 8.046 8.046 7.639 0.407 RESID 28 (I): N 121.108 121.108 121.797 -0.689 RESID 28 (I): HA 4.090 4.090 4.116 -0.026 RESID 28 (I): C 176.733 176.733 176.601 0.132 RESID 28 (I): CA 62.883 62.883 63.157 -0.274 RESID 28 (I): CB 38.348 38.348 38.229 0.119 RESID 28 (I): H 7.847 7.847 9.071 -1.224 RESID 29 (G): N 109.304 109.304 108.728 0.576 RESID 29 (G): C 174.534 174.534 176.573 -2.039 RESID 29 (G): CA 46.278 46.278 47.750 -1.472 RESID 29 (G): H 8.329 8.329 8.221 0.108 RESID 30 (S): N 115.814 115.814 116.417 -0.603 RESID 30 (S): HA 4.301 4.301 4.245 0.056 RESID 30 (S): C 175.445 175.445 176.468 -1.023 RESID 30 (S): CA 60.378 60.378 61.784 -1.406 RESID 30 (S): CB 63.575 63.575 62.737 0.838 RESID 30 (S): H 8.026 8.026 8.201 -0.175 RESID 31 (D): N 122.351 122.351 122.871 -0.520 RESID 31 (D): HA 4.648 4.648 4.496 0.152 RESID 31 (D): C 177.501 177.501 178.768 -1.267 RESID 31 (D): CA 55.138 55.138 56.974 -1.836 RESID 31 (D): CB 40.847 40.847 40.628 0.219 RESID 31 (D): H 8.261 8.261 7.483 0.778 RESID 32 (L): N 123.303 123.303 120.683 2.620 RESID 32 (L): HA 4.146 4.146 4.092 0.054 RESID 32 (L): C 178.653 178.653 179.217 -0.564 RESID 32 (L): CA 57.539 57.539 58.105 -0.566 RESID 32 (L): CB 42.175 42.175 41.514 0.661 RESID 32 (L): H 8.400 8.400 8.924 -0.524 RESID 33 (G): N 107.221 107.221 106.554 0.667 RESID 33 (G): C 175.646 175.646 175.439 0.207 RESID 33 (G): CA 47.342 47.342 47.292 0.050 RESID 33 (G): H 8.582 8.582 8.753 -0.171 RESID 34 (A): N 123.643 123.643 123.531 0.112 RESID 34 (A): HA 4.165 4.165 4.177 -0.012 RESID 34 (A): C 180.302 180.302 179.531 0.771 RESID 34 (A): CA 54.422 54.422 54.731 -0.309 RESID 34 (A): CB 18.645 18.645 18.292 0.353 RESID 34 (A): H 8.012 8.012 7.658 0.354 RESID 35 (S): N 115.942 115.942 114.991 0.951 RESID 35 (S): HA 4.342 4.342 4.225 0.117 RESID 35 (S): C 176.430 176.430 176.923 -0.493 RESID 35 (S): CA 61.552 61.552 61.766 -0.214 RESID 35 (S): CB 63.404 63.404 63.282 0.122 RESID 35 (S): H 8.021 8.021 8.209 -0.188 RESID 36 (I): N 121.829 121.829 122.124 -0.295 RESID 36 (I): HA 3.855 3.855 3.893 -0.038 RESID 36 (I): C 177.310 177.310 177.086 0.224 RESID 36 (I): CA 64.467 64.467 63.275 1.192 RESID 36 (I): CB 37.790 37.790 37.679 0.111 RESID 36 (I): H 8.170 8.170 8.336 -0.166 RESID 37 (K): N 120.804 120.804 121.296 -0.492 RESID 37 (K): HA 3.998 3.998 4.029 -0.031 RESID 37 (K): C 178.932 178.932 179.187 -0.255 RESID 37 (K): CA 59.665 59.665 60.153 -0.488 RESID 37 (K): CB 32.400 32.400 31.764 0.636 RESID 37 (K): H 8.039 8.039 8.085 -0.046 RESID 38 (G): N 107.479 107.479 107.478 0.001 RESID 38 (G): C 176.690 176.690 176.203 0.487 RESID 38 (G): CA 46.426 46.426 46.908 -0.482 RESID 38 (G): H 8.145 8.145 8.236 -0.091 RESID 39 (F): N 122.726 122.726 123.041 -0.315 RESID 39 (F): HA 4.389 4.389 4.331 0.058 RESID 39 (F): C 176.506 176.506 177.211 -0.705 RESID 39 (F): CA 60.235 60.235 60.661 -0.426 RESID 39 (F): CB 39.354 39.354 39.398 -0.044 RESID 39 (F): H 8.078 8.078 8.031 0.047 RESID 40 (K): N 119.668 119.668 118.969 0.699 RESID 40 (K): HA 3.925 3.925 3.893 0.032 RESID 40 (K): C 178.275 178.275 179.047 -0.772 RESID 40 (K): CA 58.940 58.940 58.695 0.245 RESID 40 (K): CB 32.523 32.523 31.955 0.568 RESID 40 (K): H 8.192 8.192 8.925 -0.733 RESID 41 (K): N 120.878 120.878 119.653 1.225 RESID 41 (K): HA 4.109 4.109 4.055 0.054 RESID 41 (K): C 177.740 177.740 178.456 -0.716 RESID 41 (K): CA 58.105 58.105 58.909 -0.804 RESID 41 (K): CB 32.516 32.516 32.400 0.116 RESID 41 (K): H 7.997 7.997 8.167 -0.170 RESID 42 (A): N 122.719 122.719 120.665 2.054 RESID 42 (A): HA 4.213 4.213 4.079 0.134 RESID 42 (A): C 178.450 178.450 178.911 -0.461 RESID 42 (A): CA 53.586 53.586 54.334 -0.748 RESID 42 (A): CB 18.919 18.919 18.953 -0.034 RESID 42 (A): H 7.900 7.900 7.619 0.281 RESID 43 (M): N 115.999 115.999 116.156 -0.157 RESID 43 (M): HA 4.415 4.415 4.425 -0.010 RESID 43 (M): C 176.270 176.270 177.299 -1.029 RESID 43 (M): CA 55.488 55.488 55.459 0.029 RESID 43 (M): CB 33.279 33.279 33.278 0.001 RESID 43 (M): H 7.757 7.757 7.665 0.092 RESID 44 (S): N 115.396 115.396 115.228 0.168 RESID 44 (S): HA 4.463 4.463 4.036 0.427 RESID 44 (S): C 173.950 173.950 173.674 0.276 RESID 44 (S): CA 58.536 58.536 60.261 -1.725 RESID 44 (S): CB 64.380 64.380 63.453 0.927 RESID 44 (S): H 7.821 7.821 7.953 -0.132 RESID 45 (D): N 123.208 123.208 116.734 6.474 RESID 45 (D): HA 4.576 4.576 4.344 0.232 RESID 45 (D): C 175.990 175.990 175.274 0.716 RESID 45 (D): CA 54.264 54.264 55.486 -1.222 RESID 45 (D): CB 41.410 41.410 39.924 1.486 RESID 45 (D): H 8.293 8.293 8.471 -0.178 RESID 46 (D): N 121.430 121.430 119.045 2.385 RESID 46 (D): HA 4.542 4.542 4.634 -0.092 RESID 46 (D): C 176.060 176.060 175.776 0.284 RESID 46 (D): CA 54.250 54.250 54.583 -0.333 RESID 46 (D): CB 41.500 41.500 41.126 0.374 RESID 46 (D): H 8.239 8.239 8.353 -0.114 RESID 47 (E): N 123.031 123.031 119.079 3.952 RESID 47 (E): HA 4.528 4.528 4.477 0.051 RESID 47 (E): CA 54.651 54.651 53.991 0.660 RESID 47 (E): CB 29.910 29.910 30.276 -0.366 RESID 47 (E): H 8.163 8.163 7.860 0.303 N HA C CA CB H RESID 3 (G): 0.465 ----- -0.978 0.768 ----- 0.401 RESID 4 (I): 1.192 0.292 ----- -2.522 0.670 -0.503 RESID 5 (S): 10.357 0.120 1.500 -0.533 1.476 0.722 RESID 6 (I): -0.477 -0.076 -0.537 -0.680 -0.586 0.359 RESID 7 (W): -0.820 0.052 -0.850 -1.501 0.617 -0.557 RESID 8 (Q): 0.304 -0.441 -0.705 0.151 0.368 -1.489 RESID 9 (L): -2.576 -0.299 -0.242 -0.227 0.456 -0.631 RESID 10 (L): -2.640 0.088 -1.356 -0.125 0.181 -0.147 RESID 11 (I): -1.574 -0.086 -0.633 -0.839 -0.777 -0.352 RESID 12 (I): -1.483 -0.083 -0.849 -0.226 -0.224 -0.104 RESID 13 (A): -1.369 -0.271 -1.150 0.352 -0.313 -0.307 RESID 14 (V): -3.185 -0.208 -0.867 0.641 -0.472 0.278 RESID 15 (I): -0.268 -0.257 -0.856 1.238 0.493 0.037 RESID 16 (V): -1.566 -0.149 0.036 0.597 -0.750 0.031 RESID 17 (V): 0.031 -0.154 0.260 0.216 -0.520 0.577 RESID 18 (L): 0.986 0.043 -0.215 0.358 0.613 0.839 RESID 19 (L): 1.516 -0.065 -0.431 0.279 1.083 0.716 RESID 20 (F): -2.621 0.203 0.708 0.031 0.476 0.116 RESID 21 (G): 2.899 ----- -0.575 0.588 ----- 0.751 RESID 22 (T): 2.317 0.183 ----- 0.998 1.499 0.278 RESID 23 (K): 3.040 0.036 0.577 -0.192 -0.778 0.529 RESID 24 (K): -0.820 0.142 -0.661 -1.641 0.678 -0.153 RESID 25 (L): -0.252 0.178 -1.192 -1.808 0.567 -0.187 RESID 26 (G): 2.190 ----- -0.577 -0.299 ----- 0.268 RESID 27 (S): 0.768 -0.140 -0.089 -0.634 -1.164 0.407 RESID 28 (I): -0.689 -0.026 0.132 -0.274 0.119 -1.224 RESID 29 (G): 0.576 ----- -2.039 -1.472 ----- 0.108 RESID 30 (S): -0.603 0.056 -1.023 -1.406 0.838 -0.175 RESID 31 (D): -0.520 0.152 -1.267 -1.836 0.219 0.778 RESID 32 (L): 2.620 0.054 -0.564 -0.566 0.661 -0.524 RESID 33 (G): 0.667 ----- 0.207 0.050 ----- -0.171 RESID 34 (A): 0.112 -0.012 0.771 -0.309 0.353 0.354 RESID 35 (S): 0.951 0.117 -0.493 -0.214 0.122 -0.188 RESID 36 (I): -0.295 -0.038 0.224 1.192 0.111 -0.166 RESID 37 (K): -0.492 -0.031 -0.255 -0.488 0.636 -0.046 RESID 38 (G): 0.001 ----- 0.487 -0.482 ----- -0.091 RESID 39 (F): -0.315 0.058 -0.705 -0.426 -0.044 0.047 RESID 40 (K): 0.699 0.032 -0.772 0.245 0.568 -0.733 RESID 41 (K): 1.225 0.054 -0.716 -0.804 0.116 -0.170 RESID 42 (A): 2.054 0.134 -0.461 -0.748 -0.034 0.281 RESID 43 (M): -0.157 -0.010 -1.029 0.029 0.001 0.092 RESID 44 (S): 0.168 0.427 0.276 -1.725 0.927 -0.132 RESID 45 (D): 6.474 0.232 0.716 -1.222 1.486 -0.178 RESID 46 (D): 2.385 -0.092 0.284 -0.333 0.374 -0.114 RESID 47 (E): 3.952 0.051 ----- 0.660 -0.366 0.303 DATA CS_STAT_INFO N RMS: 2.389 ppm Count: 46 Average Difference: -0.569 +/- 2.346 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 53 Average Difference: -0.042 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 0.781 ppm Count: 43 Average Difference: 0.362 +/- 0.700 ppm DATA CS_STAT_INFO CA RMS: 0.910 ppm Count: 46 Average Difference: 0.316 +/- 0.862 ppm DATA CS_STAT_INFO CB RMS: 0.679 ppm Count: 39 Average Difference: -0.248 +/- 0.640 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 46 Average Difference: -0.001 +/- 0.485 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.485 109.485 109.056 0.429 RESID 2 (G): C 174.370 174.370 175.180 -0.810 RESID 2 (G): CA 46.411 46.411 45.279 1.132 RESID 2 (G): H 8.713 8.713 8.736 -0.023 RESID 3 (G): N 108.308 108.308 106.421 1.887 RESID 3 (G): C 173.840 173.840 173.669 0.171 RESID 3 (G): CA 45.276 45.276 44.794 0.482 RESID 3 (G): H 8.326 8.326 8.251 0.075 RESID 4 (I): N 120.682 120.682 122.413 -1.731 RESID 4 (I): HA 4.330 4.330 4.393 -0.063 RESID 4 (I): CA 60.610 60.610 60.983 -0.372 RESID 4 (I): CB 39.100 39.100 38.427 0.673 RESID 4 (I): H 7.605 7.605 7.937 -0.332 RESID 5 (S): N 121.157 121.157 123.292 -2.135 RESID 5 (S): HA 4.676 4.676 4.577 0.099 RESID 5 (S): C 175.720 175.720 174.303 1.417 RESID 5 (S): CA 57.000 57.000 59.251 -2.251 RESID 5 (S): CB 65.760 65.760 64.506 1.254 RESID 5 (S): H 8.167 8.167 8.680 -0.513 RESID 6 (I): N 123.227 123.227 121.571 1.656 RESID 6 (I): HA 3.771 3.771 4.173 -0.402 RESID 6 (I): C 176.660 176.660 176.656 0.004 RESID 6 (I): CA 63.890 63.890 62.002 1.888 RESID 6 (I): CB 37.173 37.173 38.263 -1.089 RESID 6 (I): H 9.080 9.080 8.151 0.929 RESID 7 (W): N 119.286 119.286 120.937 -1.651 RESID 7 (W): HA 4.365 4.365 4.249 0.116 RESID 7 (W): C 177.800 177.800 178.353 -0.553 RESID 7 (W): CA 59.411 59.411 61.455 -2.044 RESID 7 (W): CB 29.263 29.263 29.116 0.147 RESID 7 (W): H 7.536 7.536 8.091 -0.555 RESID 8 (Q): N 117.821 117.821 117.990 -0.169 RESID 8 (Q): HA 3.732 3.732 4.136 -0.404 RESID 8 (Q): C 177.765 177.765 178.439 -0.674 RESID 8 (Q): CA 59.367 59.367 59.455 -0.088 RESID 8 (Q): CB 28.094 28.094 27.573 0.521 RESID 8 (Q): H 7.132 7.132 8.732 -1.600 RESID 9 (L): N 118.175 118.175 119.827 -1.652 RESID 9 (L): HA 3.916 3.916 4.101 -0.185 RESID 9 (L): C 178.096 178.096 179.288 -1.192 RESID 9 (L): CA 58.057 58.057 57.974 0.083 RESID 9 (L): CB 41.803 41.803 40.782 1.021 RESID 9 (L): H 7.680 7.680 8.263 -0.583 RESID 10 (L): N 118.370 118.370 120.708 -2.338 RESID 10 (L): HA 3.954 3.954 3.887 0.067 RESID 10 (L): C 177.930 177.930 179.259 -1.329 RESID 10 (L): CA 58.215 58.215 58.525 -0.310 RESID 10 (L): CB 41.770 41.770 41.768 0.002 RESID 10 (L): H 8.182 8.182 8.262 -0.080 RESID 11 (I): N 117.907 117.907 119.586 -1.679 RESID 11 (I): HA 3.616 3.616 3.727 -0.111 RESID 11 (I): C 177.370 177.370 178.070 -0.700 RESID 11 (I): CA 65.245 65.245 65.818 -0.573 RESID 11 (I): CB 37.290 37.290 37.899 -0.609 RESID 11 (I): H 7.676 7.676 7.777 -0.101 RESID 12 (I): N 118.851 118.851 120.340 -1.489 RESID 12 (I): HA 3.525 3.525 3.599 -0.074 RESID 12 (I): C 176.908 176.908 177.800 -0.892 RESID 12 (I): CA 65.463 65.463 65.857 -0.394 RESID 12 (I): CB 37.450 37.450 37.602 -0.152 RESID 12 (I): H 7.756 7.756 8.347 -0.591 RESID 13 (A): N 121.114 121.114 122.474 -1.360 RESID 13 (A): HA 3.822 3.822 4.102 -0.280 RESID 13 (A): C 178.605 178.605 179.734 -1.129 RESID 13 (A): CA 55.753 55.753 55.335 0.418 RESID 13 (A): CB 17.799 17.799 18.138 -0.339 RESID 13 (A): H 8.367 8.367 8.631 -0.264 RESID 14 (V): N 116.560 116.560 119.499 -2.939 RESID 14 (V): HA 3.418 3.418 3.587 -0.169 RESID 14 (V): C 177.236 177.236 178.007 -0.771 RESID 14 (V): CA 67.304 67.304 66.838 0.466 RESID 14 (V): CB 31.360 31.360 31.904 -0.544 RESID 14 (V): H 8.164 8.164 8.011 0.153 RESID 15 (I): N 119.573 119.573 120.050 -0.477 RESID 15 (I): HA 3.517 3.517 3.683 -0.166 RESID 15 (I): C 177.490 177.490 178.049 -0.559 RESID 15 (I): CA 65.828 65.828 65.613 0.215 RESID 15 (I): CB 37.364 37.364 37.853 -0.489 RESID 15 (I): H 8.045 8.045 7.995 0.050 RESID 16 (V): N 118.777 118.777 119.947 -1.170 RESID 16 (V): HA 3.597 3.597 3.729 -0.132 RESID 16 (V): C 177.993 177.993 177.618 0.375 RESID 16 (V): CA 67.680 67.680 67.089 0.591 RESID 16 (V): CB 31.240 31.240 32.042 -0.802 RESID 16 (V): H 8.481 8.481 8.107 0.374 RESID 17 (V): N 120.072 120.072 119.842 0.230 RESID 17 (V): HA 3.602 3.602 3.658 -0.056 RESID 17 (V): C 178.199 178.199 177.884 0.315 RESID 17 (V): CA 67.426 67.426 66.970 0.456 RESID 17 (V): CB 31.187 31.187 31.671 -0.484 RESID 17 (V): H 8.329 8.329 7.737 0.592 RESID 18 (L): N 120.167 120.167 119.123 1.044 RESID 18 (L): HA 4.012 4.012 3.970 0.042 RESID 18 (L): C 178.985 178.985 179.304 -0.319 RESID 18 (L): CA 58.130 58.130 57.681 0.449 RESID 18 (L): CB 42.045 42.045 41.472 0.573 RESID 18 (L): H 8.413 8.413 7.484 0.929 RESID 19 (L): N 118.603 118.603 116.000 2.603 RESID 19 (L): HA 3.984 3.984 4.075 -0.091 RESID 19 (L): C 178.510 178.510 178.580 -0.070 RESID 19 (L): CA 57.831 57.831 57.884 -0.053 RESID 19 (L): CB 42.406 42.406 41.381 1.025 RESID 19 (L): H 8.420 8.420 7.673 0.747 RESID 20 (F): N 116.154 116.154 119.134 -2.980 RESID 20 (F): HA 4.508 4.508 4.370 0.138 RESID 20 (F): C 178.062 178.062 177.238 0.824 RESID 20 (F): CA 60.202 60.202 59.959 0.243 RESID 20 (F): CB 40.126 40.126 39.593 0.533 RESID 20 (F): H 8.451 8.451 8.367 0.084 RESID 21 (G): N 108.705 108.705 104.967 3.738 RESID 21 (G): C 173.997 173.997 174.788 -0.791 RESID 21 (G): CA 46.189 46.189 45.263 0.926 RESID 21 (G): H 8.754 8.754 8.117 0.637 RESID 22 (T): N 111.556 111.556 108.909 2.647 RESID 22 (T): HA 4.080 4.080 3.890 0.190 RESID 22 (T): CA 64.722 64.722 64.174 0.548 RESID 22 (T): CB 69.150 69.150 67.597 1.553 RESID 22 (T): H 8.190 8.190 7.996 0.194 RESID 23 (K): N 121.733 121.733 120.791 0.942 RESID 23 (K): HA 4.175 4.175 4.124 0.051 RESID 23 (K): C 178.622 178.622 177.906 0.716 RESID 23 (K): CA 58.378 58.378 58.776 -0.399 RESID 23 (K): CB 31.639 31.639 32.489 -0.850 RESID 23 (K): H 8.165 8.165 8.235 -0.070 RESID 24 (K): N 118.854 118.854 119.612 -0.758 RESID 24 (K): HA 4.246 4.246 4.055 0.191 RESID 24 (K): C 177.705 177.705 178.516 -0.811 RESID 24 (K): CA 57.026 57.026 58.901 -1.875 RESID 24 (K): CB 32.471 32.471 31.480 0.991 RESID 24 (K): H 8.144 8.144 8.324 -0.180 RESID 25 (L): N 118.583 118.583 117.945 0.638 RESID 25 (L): HA 4.148 4.148 3.997 0.151 RESID 25 (L): C 177.815 177.815 179.312 -1.497 RESID 25 (L): CA 56.511 56.511 58.362 -1.851 RESID 25 (L): CB 41.955 41.955 41.389 0.566 RESID 25 (L): H 7.820 7.820 7.884 -0.064 RESID 26 (G): N 106.160 106.160 105.394 0.766 RESID 26 (G): C 175.013 175.013 175.780 -0.767 RESID 26 (G): CA 46.414 46.414 46.796 -0.382 RESID 26 (G): H 8.146 8.146 7.655 0.491 RESID 27 (S): N 116.361 116.361 116.645 -0.284 RESID 27 (S): HA 4.441 4.441 4.431 0.010 RESID 27 (S): C 175.407 175.407 176.086 -0.679 RESID 27 (S): CA 59.665 59.665 60.449 -0.784 RESID 27 (S): CB 63.672 63.672 63.562 0.110 RESID 27 (S): H 8.046 8.046 7.597 0.449 RESID 28 (I): N 121.108 121.108 114.615 6.493 RESID 28 (I): HA 4.090 4.090 4.374 -0.284 RESID 28 (I): C 176.733 176.733 177.355 -0.622 RESID 28 (I): CA 62.883 62.883 62.830 0.053 RESID 28 (I): CB 38.348 38.348 38.115 0.233 RESID 28 (I): H 7.847 7.847 8.352 -0.505 RESID 29 (G): N 109.304 109.304 108.686 0.618 RESID 29 (G): C 174.534 174.534 176.524 -1.990 RESID 29 (G): CA 46.278 46.278 47.446 -1.168 RESID 29 (G): H 8.329 8.329 8.716 -0.387 RESID 30 (S): N 115.814 115.814 116.226 -0.412 RESID 30 (S): HA 4.301 4.301 4.268 0.033 RESID 30 (S): C 175.445 175.445 176.280 -0.835 RESID 30 (S): CA 60.378 60.378 61.902 -1.524 RESID 30 (S): CB 63.575 63.575 62.903 0.672 RESID 30 (S): H 8.026 8.026 7.917 0.109 RESID 31 (D): N 122.351 122.351 122.786 -0.435 RESID 31 (D): HA 4.648 4.648 4.597 0.051 RESID 31 (D): C 177.501 177.501 178.643 -1.142 RESID 31 (D): CA 55.138 55.138 56.600 -1.462 RESID 31 (D): CB 40.847 40.847 40.866 -0.019 RESID 31 (D): H 8.261 8.261 7.694 0.567 RESID 32 (L): N 123.303 123.303 120.858 2.445 RESID 32 (L): HA 4.146 4.146 4.162 -0.016 RESID 32 (L): C 178.653 178.653 179.079 -0.426 RESID 32 (L): CA 57.539 57.539 57.804 -0.265 RESID 32 (L): CB 42.175 42.175 41.539 0.636 RESID 32 (L): H 8.400 8.400 8.526 -0.126 RESID 33 (G): N 107.221 107.221 106.602 0.619 RESID 33 (G): C 175.646 175.646 175.384 0.262 RESID 33 (G): CA 47.342 47.342 47.355 -0.013 RESID 33 (G): H 8.582 8.582 8.753 -0.171 RESID 34 (A): N 123.643 123.643 123.472 0.171 RESID 34 (A): HA 4.165 4.165 4.186 -0.021 RESID 34 (A): C 180.302 180.302 179.562 0.740 RESID 34 (A): CA 54.422 54.422 54.752 -0.330 RESID 34 (A): CB 18.645 18.645 18.381 0.264 RESID 34 (A): H 8.012 8.012 7.601 0.411 RESID 35 (S): N 115.942 115.942 114.733 1.209 RESID 35 (S): HA 4.342 4.342 4.230 0.112 RESID 35 (S): C 176.430 176.430 176.839 -0.409 RESID 35 (S): CA 61.552 61.552 61.682 -0.130 RESID 35 (S): CB 63.404 63.404 63.271 0.133 RESID 35 (S): H 8.021 8.021 7.934 0.087 RESID 36 (I): N 121.829 121.829 122.151 -0.322 RESID 36 (I): HA 3.855 3.855 3.842 0.013 RESID 36 (I): C 177.310 177.310 177.036 0.274 RESID 36 (I): CA 64.467 64.467 63.212 1.255 RESID 36 (I): CB 37.790 37.790 37.721 0.069 RESID 36 (I): H 8.170 8.170 8.349 -0.179 RESID 37 (K): N 120.804 120.804 121.307 -0.503 RESID 37 (K): HA 3.998 3.998 4.025 -0.027 RESID 37 (K): C 178.932 178.932 179.167 -0.235 RESID 37 (K): CA 59.665 59.665 60.149 -0.484 RESID 37 (K): CB 32.400 32.400 31.707 0.693 RESID 37 (K): H 8.039 8.039 8.132 -0.093 RESID 38 (G): N 107.479 107.479 107.451 0.028 RESID 38 (G): C 176.690 176.690 176.104 0.586 RESID 38 (G): CA 46.426 46.426 46.874 -0.448 RESID 38 (G): H 8.145 8.145 8.014 0.131 RESID 39 (F): N 122.726 122.726 122.991 -0.265 RESID 39 (F): HA 4.389 4.389 4.315 0.074 RESID 39 (F): C 176.506 176.506 177.217 -0.711 RESID 39 (F): CA 60.235 60.235 60.488 -0.253 RESID 39 (F): CB 39.354 39.354 39.429 -0.075 RESID 39 (F): H 8.078 8.078 7.903 0.175 RESID 40 (K): N 119.668 119.668 119.229 0.439 RESID 40 (K): HA 3.925 3.925 3.832 0.093 RESID 40 (K): C 178.275 178.275 178.683 -0.408 RESID 40 (K): CA 58.940 58.940 59.672 -0.732 RESID 40 (K): CB 32.523 32.523 32.364 0.159 RESID 40 (K): H 8.192 8.192 8.954 -0.762 RESID 41 (K): N 120.878 120.878 119.233 1.645 RESID 41 (K): HA 4.109 4.109 3.986 0.123 RESID 41 (K): C 177.740 177.740 178.603 -0.863 RESID 41 (K): CA 58.105 58.105 59.354 -1.249 RESID 41 (K): CB 32.516 32.516 32.422 0.094 RESID 41 (K): H 7.997 7.997 8.223 -0.226 RESID 42 (A): N 122.719 122.719 120.419 2.300 RESID 42 (A): HA 4.213 4.213 4.089 0.124 RESID 42 (A): C 178.450 178.450 179.084 -0.634 RESID 42 (A): CA 53.586 53.586 54.366 -0.780 RESID 42 (A): CB 18.919 18.919 18.547 0.372 RESID 42 (A): H 7.900 7.900 7.369 0.531 RESID 43 (M): N 115.999 115.999 116.120 -0.121 RESID 43 (M): HA 4.415 4.415 4.413 0.002 RESID 43 (M): C 176.270 176.270 177.789 -1.519 RESID 43 (M): CA 55.488 55.488 56.544 -1.056 RESID 43 (M): CB 33.279 33.279 33.332 -0.053 RESID 43 (M): H 7.757 7.757 7.491 0.266 RESID 44 (S): N 115.396 115.396 117.422 -2.026 RESID 44 (S): HA 4.463 4.463 4.171 0.292 RESID 44 (S): C 173.950 173.950 174.795 -0.845 RESID 44 (S): CA 58.536 58.536 61.263 -2.727 RESID 44 (S): CB 64.380 64.380 63.307 1.073 RESID 44 (S): H 7.821 7.821 8.233 -0.412 RESID 45 (D): N 123.208 123.208 120.186 3.022 RESID 45 (D): HA 4.576 4.576 4.596 -0.020 RESID 45 (D): C 175.990 175.990 175.560 0.430 RESID 45 (D): CA 54.264 54.264 53.620 0.644 RESID 45 (D): CB 41.410 41.410 38.933 2.477 RESID 45 (D): H 8.293 8.293 7.889 0.404 RESID 46 (D): N 121.430 121.430 122.091 -0.661 RESID 46 (D): HA 4.542 4.542 4.743 -0.201 RESID 46 (D): C 176.060 176.060 175.803 0.257 RESID 46 (D): CA 54.250 54.250 53.498 0.752 RESID 46 (D): CB 41.500 41.500 40.703 0.797 RESID 46 (D): H 8.239 8.239 8.035 0.204 RESID 47 (E): N 123.031 123.031 119.602 3.429 RESID 47 (E): HA 4.528 4.528 4.451 0.077 RESID 47 (E): CA 54.651 54.651 54.903 -0.252 RESID 47 (E): CB 29.910 29.910 31.070 -1.160 RESID 47 (E): H 8.163 8.163 8.241 -0.078 N HA C CA CB H RESID 3 (G): 1.887 ----- 0.171 0.482 ----- 0.075 RESID 4 (I): -1.731 -0.063 ----- -0.372 0.673 -0.332 RESID 5 (S): -2.135 0.099 1.417 -2.251 1.254 -0.513 RESID 6 (I): 1.656 -0.402 0.004 1.888 -1.089 0.929 RESID 7 (W): -1.651 0.116 -0.553 -2.044 0.147 -0.555 RESID 8 (Q): -0.169 -0.404 -0.674 -0.088 0.521 -1.600 RESID 9 (L): -1.652 -0.185 -1.192 0.083 1.021 -0.583 RESID 10 (L): -2.338 0.067 -1.329 -0.310 0.002 -0.080 RESID 11 (I): -1.679 -0.111 -0.700 -0.573 -0.609 -0.101 RESID 12 (I): -1.489 -0.074 -0.892 -0.394 -0.152 -0.591 RESID 13 (A): -1.360 -0.280 -1.129 0.418 -0.339 -0.264 RESID 14 (V): -2.939 -0.169 -0.771 0.466 -0.544 0.153 RESID 15 (I): -0.477 -0.166 -0.559 0.215 -0.489 0.050 RESID 16 (V): -1.170 -0.132 0.375 0.591 -0.802 0.374 RESID 17 (V): 0.230 -0.056 0.315 0.456 -0.484 0.592 RESID 18 (L): 1.044 0.042 -0.319 0.449 0.573 0.929 RESID 19 (L): 2.603 -0.091 -0.070 -0.053 1.025 0.747 RESID 20 (F): -2.980 0.138 0.824 0.243 0.533 0.084 RESID 21 (G): 3.738 ----- -0.791 0.926 ----- 0.637 RESID 22 (T): 2.647 0.190 ----- 0.548 1.553 0.194 RESID 23 (K): 0.942 0.051 0.716 -0.399 -0.850 -0.070 RESID 24 (K): -0.758 0.191 -0.811 -1.875 0.991 -0.180 RESID 25 (L): 0.638 0.151 -1.497 -1.851 0.566 -0.064 RESID 26 (G): 0.766 ----- -0.767 -0.382 ----- 0.491 RESID 27 (S): -0.284 0.010 -0.679 -0.784 0.110 0.449 RESID 28 (I): 6.493 -0.284 -0.622 0.053 0.233 -0.505 RESID 29 (G): 0.618 ----- -1.990 -1.168 ----- -0.387 RESID 30 (S): -0.412 0.033 -0.835 -1.524 0.672 0.109 RESID 31 (D): -0.435 0.051 -1.142 -1.462 -0.019 0.567 RESID 32 (L): 2.445 -0.016 -0.426 -0.265 0.636 -0.126 RESID 33 (G): 0.619 ----- 0.262 -0.013 ----- -0.171 RESID 34 (A): 0.171 -0.021 0.740 -0.330 0.264 0.411 RESID 35 (S): 1.209 0.112 -0.409 -0.130 0.133 0.087 RESID 36 (I): -0.322 0.013 0.274 1.255 0.069 -0.179 RESID 37 (K): -0.503 -0.027 -0.235 -0.484 0.693 -0.093 RESID 38 (G): 0.028 ----- 0.586 -0.448 ----- 0.131 RESID 39 (F): -0.265 0.074 -0.711 -0.253 -0.075 0.175 RESID 40 (K): 0.439 0.093 -0.408 -0.732 0.159 -0.762 RESID 41 (K): 1.645 0.123 -0.863 -1.249 0.094 -0.226 RESID 42 (A): 2.300 0.124 -0.634 -0.780 0.372 0.531 RESID 43 (M): -0.121 0.002 -1.519 -1.056 -0.053 0.266 RESID 44 (S): -2.026 0.292 -0.845 -2.727 1.073 -0.412 RESID 45 (D): 3.022 -0.020 0.430 0.644 2.477 0.404 RESID 46 (D): -0.661 -0.201 0.257 0.752 0.797 0.204 RESID 47 (E): 3.429 0.077 ----- -0.252 -1.160 -0.078 DATA CS_STAT_INFO N RMS: 1.907 ppm Count: 46 Average Difference: -0.249 +/- 1.911 ppm DATA CS_STAT_INFO HA RMS: 0.177 ppm Count: 53 Average Difference: -0.043 +/- 0.173 ppm DATA CS_STAT_INFO C RMS: 0.823 ppm Count: 43 Average Difference: 0.414 +/- 0.719 ppm DATA CS_STAT_INFO CA RMS: 0.997 ppm Count: 46 Average Difference: 0.297 +/- 0.962 ppm DATA CS_STAT_INFO CB RMS: 0.776 ppm Count: 39 Average Difference: -0.256 +/- 0.743 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 46 Average Difference: -0.015 +/- 0.475 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.485 109.485 109.379 0.106 RESID 2 (G): C 174.370 174.370 174.575 -0.205 RESID 2 (G): CA 46.411 46.411 45.339 1.072 RESID 2 (G): H 8.713 8.713 8.502 0.211 RESID 3 (G): N 108.308 108.308 108.813 -0.505 RESID 3 (G): C 173.840 173.840 174.523 -0.683 RESID 3 (G): CA 45.276 45.276 44.723 0.553 RESID 3 (G): H 8.326 8.326 8.278 0.048 RESID 4 (I): N 120.682 120.682 120.154 0.528 RESID 4 (I): HA 4.330 4.330 3.856 0.474 RESID 4 (I): CA 60.610 60.610 61.033 -0.423 RESID 4 (I): CB 39.100 39.100 37.881 1.219 RESID 4 (I): H 7.605 7.605 8.049 -0.444 RESID 5 (S): N 121.157 121.157 119.911 1.246 RESID 5 (S): HA 4.676 4.676 4.730 -0.054 RESID 5 (S): C 175.720 175.720 175.838 -0.118 RESID 5 (S): CA 57.000 57.000 57.605 -0.605 RESID 5 (S): CB 65.760 65.760 64.630 1.130 RESID 5 (S): H 8.167 8.167 8.031 0.136 RESID 6 (I): N 123.227 123.227 122.601 0.626 RESID 6 (I): HA 3.771 3.771 3.938 -0.167 RESID 6 (I): C 176.660 176.660 178.105 -1.445 RESID 6 (I): CA 63.890 63.890 64.446 -0.556 RESID 6 (I): CB 37.173 37.173 36.987 0.186 RESID 6 (I): H 9.080 9.080 8.756 0.324 RESID 7 (W): N 119.286 119.286 121.050 -1.764 RESID 7 (W): HA 4.365 4.365 4.415 -0.050 RESID 7 (W): C 177.800 177.800 177.700 0.100 RESID 7 (W): CA 59.411 59.411 60.695 -1.284 RESID 7 (W): CB 29.263 29.263 28.863 0.400 RESID 7 (W): H 7.536 7.536 8.355 -0.819 RESID 8 (Q): N 117.821 117.821 117.705 0.116 RESID 8 (Q): HA 3.732 3.732 3.749 -0.017 RESID 8 (Q): C 177.765 177.765 178.471 -0.706 RESID 8 (Q): CA 59.367 59.367 58.582 0.785 RESID 8 (Q): CB 28.094 28.094 28.040 0.054 RESID 8 (Q): H 7.132 7.132 8.302 -1.170 RESID 9 (L): N 118.175 118.175 120.605 -2.430 RESID 9 (L): HA 3.916 3.916 3.927 -0.011 RESID 9 (L): C 178.096 178.096 178.992 -0.896 RESID 9 (L): CA 58.057 58.057 57.845 0.212 RESID 9 (L): CB 41.803 41.803 41.539 0.264 RESID 9 (L): H 7.680 7.680 8.396 -0.716 RESID 10 (L): N 118.370 118.370 120.064 -1.694 RESID 10 (L): HA 3.954 3.954 3.837 0.117 RESID 10 (L): C 177.930 177.930 178.978 -1.048 RESID 10 (L): CA 58.215 58.215 58.192 0.023 RESID 10 (L): CB 41.770 41.770 41.674 0.096 RESID 10 (L): H 8.182 8.182 7.814 0.368 RESID 11 (I): N 117.907 117.907 119.397 -1.490 RESID 11 (I): HA 3.616 3.616 3.454 0.162 RESID 11 (I): C 177.370 177.370 177.925 -0.555 RESID 11 (I): CA 65.245 65.245 65.469 -0.224 RESID 11 (I): CB 37.290 37.290 37.565 -0.275 RESID 11 (I): H 7.676 7.676 7.036 0.640 RESID 12 (I): N 118.851 118.851 120.457 -1.606 RESID 12 (I): HA 3.525 3.525 3.646 -0.121 RESID 12 (I): C 176.908 176.908 177.793 -0.885 RESID 12 (I): CA 65.463 65.463 63.552 1.911 RESID 12 (I): CB 37.450 37.450 36.933 0.517 RESID 12 (I): H 7.756 7.756 7.855 -0.099 RESID 13 (A): N 121.114 121.114 122.158 -1.044 RESID 13 (A): HA 3.822 3.822 4.082 -0.260 RESID 13 (A): C 178.605 178.605 179.971 -1.366 RESID 13 (A): CA 55.753 55.753 55.324 0.429 RESID 13 (A): CB 17.799 17.799 18.061 -0.262 RESID 13 (A): H 8.367 8.367 8.780 -0.413 RESID 14 (V): N 116.560 116.560 119.657 -3.097 RESID 14 (V): HA 3.418 3.418 3.576 -0.158 RESID 14 (V): C 177.236 177.236 177.748 -0.512 RESID 14 (V): CA 67.304 67.304 66.764 0.540 RESID 14 (V): CB 31.360 31.360 31.901 -0.540 RESID 14 (V): H 8.164 8.164 7.832 0.332 RESID 15 (I): N 119.573 119.573 117.273 2.300 RESID 15 (I): HA 3.517 3.517 3.736 -0.219 RESID 15 (I): C 177.490 177.490 177.630 -0.140 RESID 15 (I): CA 65.828 65.828 65.005 0.823 RESID 15 (I): CB 37.364 37.364 37.250 0.114 RESID 15 (I): H 8.045 8.045 7.621 0.424 RESID 16 (V): N 118.777 118.777 120.842 -2.065 RESID 16 (V): HA 3.597 3.597 3.694 -0.097 RESID 16 (V): C 177.993 177.993 178.224 -0.231 RESID 16 (V): CA 67.680 67.680 66.145 1.535 RESID 16 (V): CB 31.240 31.240 31.317 -0.077 RESID 16 (V): H 8.481 8.481 7.990 0.491 RESID 17 (V): N 120.072 120.072 119.820 0.252 RESID 17 (V): HA 3.602 3.602 3.682 -0.080 RESID 17 (V): C 178.199 178.199 178.127 0.072 RESID 17 (V): CA 67.426 67.426 66.945 0.481 RESID 17 (V): CB 31.187 31.187 31.685 -0.498 RESID 17 (V): H 8.329 8.329 7.814 0.515 RESID 18 (L): N 120.167 120.167 119.289 0.878 RESID 18 (L): HA 4.012 4.012 3.957 0.055 RESID 18 (L): C 178.985 178.985 179.319 -0.334 RESID 18 (L): CA 58.130 58.130 57.700 0.430 RESID 18 (L): CB 42.045 42.045 41.501 0.544 RESID 18 (L): H 8.413 8.413 7.546 0.867 RESID 19 (L): N 118.603 118.603 116.659 1.944 RESID 19 (L): HA 3.984 3.984 4.070 -0.086 RESID 19 (L): C 178.510 178.510 178.353 0.157 RESID 19 (L): CA 57.831 57.831 57.500 0.331 RESID 19 (L): CB 42.406 42.406 41.336 1.070 RESID 19 (L): H 8.420 8.420 7.779 0.641 RESID 20 (F): N 116.154 116.154 118.640 -2.486 RESID 20 (F): HA 4.508 4.508 4.297 0.211 RESID 20 (F): C 178.062 178.062 176.671 1.391 RESID 20 (F): CA 60.202 60.202 60.121 0.081 RESID 20 (F): CB 40.126 40.126 40.099 0.027 RESID 20 (F): H 8.451 8.451 8.133 0.318 RESID 21 (G): N 108.705 108.705 103.411 5.294 RESID 21 (G): C 173.997 173.997 174.558 -0.561 RESID 21 (G): CA 46.189 46.189 45.453 0.736 RESID 21 (G): H 8.754 8.754 8.052 0.702 RESID 22 (T): N 111.556 111.556 109.948 1.608 RESID 22 (T): HA 4.080 4.080 3.856 0.224 RESID 22 (T): CA 64.722 64.722 63.776 0.946 RESID 22 (T): CB 69.150 69.150 67.589 1.561 RESID 22 (T): H 8.190 8.190 8.054 0.136 RESID 23 (K): N 121.733 121.733 118.609 3.124 RESID 23 (K): HA 4.175 4.175 4.225 -0.050 RESID 23 (K): C 178.622 178.622 177.218 1.404 RESID 23 (K): CA 58.378 58.378 58.105 0.273 RESID 23 (K): CB 31.639 31.639 32.766 -1.127 RESID 23 (K): H 8.165 8.165 8.244 -0.079 RESID 24 (K): N 118.854 118.854 120.888 -2.034 RESID 24 (K): HA 4.246 4.246 4.339 -0.093 RESID 24 (K): C 177.705 177.705 178.244 -0.539 RESID 24 (K): CA 57.026 57.026 57.820 -0.794 RESID 24 (K): CB 32.471 32.471 31.425 1.046 RESID 24 (K): H 8.144 8.144 7.580 0.564 RESID 25 (L): N 118.583 118.583 119.236 -0.653 RESID 25 (L): HA 4.148 4.148 3.887 0.261 RESID 25 (L): C 177.815 177.815 178.747 -0.932 RESID 25 (L): CA 56.511 56.511 58.497 -1.986 RESID 25 (L): CB 41.955 41.955 40.983 0.972 RESID 25 (L): H 7.820 7.820 8.234 -0.414 RESID 26 (G): N 106.160 106.160 102.584 3.576 RESID 26 (G): C 175.013 175.013 175.686 -0.673 RESID 26 (G): CA 46.414 46.414 46.560 -0.146 RESID 26 (G): H 8.146 8.146 8.222 -0.076 RESID 27 (S): N 116.361 116.361 116.048 0.313 RESID 27 (S): HA 4.441 4.441 4.582 -0.141 RESID 27 (S): C 175.407 175.407 175.742 -0.335 RESID 27 (S): CA 59.665 59.665 60.446 -0.780 RESID 27 (S): CB 63.672 63.672 64.857 -1.185 RESID 27 (S): H 8.046 8.046 8.129 -0.083 RESID 28 (I): N 121.108 121.108 117.068 4.040 RESID 28 (I): HA 4.090 4.090 4.387 -0.297 RESID 28 (I): C 176.733 176.733 177.289 -0.556 RESID 28 (I): CA 62.883 62.883 63.536 -0.653 RESID 28 (I): CB 38.348 38.348 38.040 0.308 RESID 28 (I): H 7.847 7.847 8.746 -0.899 RESID 29 (G): N 109.304 109.304 108.953 0.351 RESID 29 (G): C 174.534 174.534 176.419 -1.885 RESID 29 (G): CA 46.278 46.278 47.730 -1.452 RESID 29 (G): H 8.329 8.329 8.261 0.068 RESID 30 (S): N 115.814 115.814 116.911 -1.097 RESID 30 (S): HA 4.301 4.301 4.180 0.121 RESID 30 (S): C 175.445 175.445 176.226 -0.781 RESID 30 (S): CA 60.378 60.378 62.040 -1.662 RESID 30 (S): CB 63.575 63.575 62.627 0.948 RESID 30 (S): H 8.026 8.026 8.155 -0.129 RESID 31 (D): N 122.351 122.351 123.345 -0.994 RESID 31 (D): HA 4.648 4.648 4.586 0.062 RESID 31 (D): C 177.501 177.501 178.448 -0.947 RESID 31 (D): CA 55.138 55.138 56.273 -1.135 RESID 31 (D): CB 40.847 40.847 40.655 0.192 RESID 31 (D): H 8.261 8.261 7.506 0.755 RESID 32 (L): N 123.303 123.303 121.002 2.301 RESID 32 (L): HA 4.146 4.146 4.120 0.026 RESID 32 (L): C 178.653 178.653 179.244 -0.591 RESID 32 (L): CA 57.539 57.539 57.817 -0.278 RESID 32 (L): CB 42.175 42.175 41.648 0.527 RESID 32 (L): H 8.400 8.400 8.195 0.205 RESID 33 (G): N 107.221 107.221 106.444 0.777 RESID 33 (G): C 175.646 175.646 175.437 0.209 RESID 33 (G): CA 47.342 47.342 47.291 0.050 RESID 33 (G): H 8.582 8.582 8.833 -0.251 RESID 34 (A): N 123.643 123.643 123.735 -0.092 RESID 34 (A): HA 4.165 4.165 4.213 -0.048 RESID 34 (A): C 180.302 180.302 179.893 0.409 RESID 34 (A): CA 54.422 54.422 54.778 -0.356 RESID 34 (A): CB 18.645 18.645 18.445 0.200 RESID 34 (A): H 8.012 8.012 7.708 0.304 RESID 35 (S): N 115.942 115.942 115.690 0.252 RESID 35 (S): HA 4.342 4.342 4.203 0.139 RESID 35 (S): C 176.430 176.430 176.879 -0.449 RESID 35 (S): CA 61.552 61.552 62.307 -0.755 RESID 35 (S): CB 63.404 63.404 63.213 0.191 RESID 35 (S): H 8.021 8.021 8.273 -0.252 RESID 36 (I): N 121.829 121.829 122.025 -0.196 RESID 36 (I): HA 3.855 3.855 3.909 -0.054 RESID 36 (I): C 177.310 177.310 177.048 0.262 RESID 36 (I): CA 64.467 64.467 63.288 1.179 RESID 36 (I): CB 37.790 37.790 37.526 0.264 RESID 36 (I): H 8.170 8.170 8.476 -0.306 RESID 37 (K): N 120.804 120.804 121.694 -0.890 RESID 37 (K): HA 3.998 3.998 3.980 0.018 RESID 37 (K): C 178.932 178.932 179.060 -0.128 RESID 37 (K): CA 59.665 59.665 60.324 -0.659 RESID 37 (K): CB 32.400 32.400 31.768 0.632 RESID 37 (K): H 8.039 8.039 8.175 -0.136 RESID 38 (G): N 107.479 107.479 107.440 0.039 RESID 38 (G): C 176.690 176.690 176.138 0.552 RESID 38 (G): CA 46.426 46.426 46.889 -0.463 RESID 38 (G): H 8.145 8.145 8.246 -0.101 RESID 39 (F): N 122.726 122.726 122.969 -0.243 RESID 39 (F): HA 4.389 4.389 4.345 0.044 RESID 39 (F): C 176.506 176.506 177.100 -0.594 RESID 39 (F): CA 60.235 60.235 60.391 -0.156 RESID 39 (F): CB 39.354 39.354 39.396 -0.042 RESID 39 (F): H 8.078 8.078 8.065 0.013 RESID 40 (K): N 119.668 119.668 118.861 0.807 RESID 40 (K): HA 3.925 3.925 3.911 0.014 RESID 40 (K): C 178.275 178.275 179.534 -1.259 RESID 40 (K): CA 58.940 58.940 58.501 0.439 RESID 40 (K): CB 32.523 32.523 31.853 0.670 RESID 40 (K): H 8.192 8.192 8.869 -0.677 RESID 41 (K): N 120.878 120.878 118.629 2.249 RESID 41 (K): HA 4.109 4.109 4.044 0.065 RESID 41 (K): C 177.740 177.740 178.061 -0.321 RESID 41 (K): CA 58.105 58.105 59.013 -0.908 RESID 41 (K): CB 32.516 32.516 32.455 0.061 RESID 41 (K): H 7.997 7.997 8.262 -0.265 RESID 42 (A): N 122.719 122.719 120.417 2.302 RESID 42 (A): HA 4.213 4.213 4.115 0.098 RESID 42 (A): C 178.450 178.450 178.418 0.032 RESID 42 (A): CA 53.586 53.586 54.290 -0.704 RESID 42 (A): CB 18.919 18.919 18.834 0.085 RESID 42 (A): H 7.900 7.900 7.454 0.446 RESID 43 (M): N 115.999 115.999 115.639 0.360 RESID 43 (M): HA 4.415 4.415 4.376 0.039 RESID 43 (M): C 176.270 176.270 177.156 -0.886 RESID 43 (M): CA 55.488 55.488 56.779 -1.291 RESID 43 (M): CB 33.279 33.279 33.622 -0.343 RESID 43 (M): H 7.757 7.757 7.380 0.377 RESID 44 (S): N 115.396 115.396 114.412 0.984 RESID 44 (S): HA 4.463 4.463 4.051 0.412 RESID 44 (S): C 173.950 173.950 174.198 -0.248 RESID 44 (S): CA 58.536 58.536 60.711 -2.175 RESID 44 (S): CB 64.380 64.380 63.161 1.219 RESID 44 (S): H 7.821 7.821 8.258 -0.437 RESID 45 (D): N 123.208 123.208 118.439 4.769 RESID 45 (D): HA 4.576 4.576 4.810 -0.234 RESID 45 (D): C 175.990 175.990 174.878 1.112 RESID 45 (D): CA 54.264 54.264 53.690 0.574 RESID 45 (D): CB 41.410 41.410 42.148 -0.738 RESID 45 (D): H 8.293 8.293 8.242 0.051 RESID 46 (D): N 121.430 121.430 120.015 1.415 RESID 46 (D): HA 4.542 4.542 4.341 0.201 RESID 46 (D): C 176.060 176.060 175.210 0.850 RESID 46 (D): CA 54.250 54.250 54.821 -0.571 RESID 46 (D): CB 41.500 41.500 40.180 1.320 RESID 46 (D): H 8.239 8.239 8.492 -0.253 RESID 47 (E): N 123.031 123.031 119.518 3.513 RESID 47 (E): HA 4.528 4.528 4.105 0.423 RESID 47 (E): CA 54.651 54.651 56.495 -1.844 RESID 47 (E): CB 29.910 29.910 29.144 0.766 RESID 47 (E): H 8.163 8.163 8.468 -0.305 N HA C CA CB H RESID 3 (G): -0.505 ----- -0.683 0.553 ----- 0.048 RESID 4 (I): 0.528 0.474 ----- -0.423 1.219 -0.444 RESID 5 (S): 1.246 -0.054 -0.118 -0.605 1.130 0.136 RESID 6 (I): 0.626 -0.167 -1.445 -0.556 0.186 0.324 RESID 7 (W): -1.764 -0.050 0.100 -1.284 0.400 -0.819 RESID 8 (Q): 0.116 -0.017 -0.706 0.785 0.054 -1.170 RESID 9 (L): -2.430 -0.011 -0.896 0.212 0.264 -0.716 RESID 10 (L): -1.694 0.117 -1.048 0.023 0.096 0.368 RESID 11 (I): -1.490 0.162 -0.555 -0.224 -0.275 0.640 RESID 12 (I): -1.606 -0.121 -0.885 1.911 0.517 -0.099 RESID 13 (A): -1.044 -0.260 -1.366 0.429 -0.262 -0.413 RESID 14 (V): -3.097 -0.158 -0.512 0.540 -0.540 0.332 RESID 15 (I): 2.300 -0.219 -0.140 0.823 0.114 0.424 RESID 16 (V): -2.065 -0.097 -0.231 1.535 -0.077 0.491 RESID 17 (V): 0.252 -0.080 0.072 0.481 -0.498 0.515 RESID 18 (L): 0.878 0.055 -0.334 0.430 0.544 0.867 RESID 19 (L): 1.944 -0.086 0.157 0.331 1.070 0.641 RESID 20 (F): -2.486 0.211 1.391 0.081 0.027 0.318 RESID 21 (G): 5.294 ----- -0.561 0.736 ----- 0.702 RESID 22 (T): 1.608 0.224 ----- 0.946 1.561 0.136 RESID 23 (K): 3.124 -0.050 1.404 0.273 -1.127 -0.079 RESID 24 (K): -2.034 -0.093 -0.539 -0.794 1.046 0.564 RESID 25 (L): -0.653 0.261 -0.932 -1.986 0.972 -0.414 RESID 26 (G): 3.576 ----- -0.673 -0.146 ----- -0.076 RESID 27 (S): 0.313 -0.141 -0.335 -0.780 -1.185 -0.083 RESID 28 (I): 4.040 -0.297 -0.556 -0.653 0.308 -0.899 RESID 29 (G): 0.351 ----- -1.885 -1.452 ----- 0.068 RESID 30 (S): -1.097 0.121 -0.781 -1.662 0.948 -0.129 RESID 31 (D): -0.994 0.062 -0.947 -1.135 0.192 0.755 RESID 32 (L): 2.301 0.026 -0.591 -0.278 0.527 0.205 RESID 33 (G): 0.777 ----- 0.209 0.050 ----- -0.251 RESID 34 (A): -0.092 -0.048 0.409 -0.356 0.200 0.304 RESID 35 (S): 0.252 0.139 -0.449 -0.755 0.191 -0.252 RESID 36 (I): -0.196 -0.054 0.262 1.179 0.264 -0.306 RESID 37 (K): -0.890 0.018 -0.128 -0.659 0.632 -0.136 RESID 38 (G): 0.039 ----- 0.552 -0.463 ----- -0.101 RESID 39 (F): -0.243 0.044 -0.594 -0.156 -0.042 0.013 RESID 40 (K): 0.807 0.014 -1.259 0.439 0.670 -0.677 RESID 41 (K): 2.249 0.065 -0.321 -0.908 0.061 -0.265 RESID 42 (A): 2.302 0.098 0.032 -0.704 0.085 0.446 RESID 43 (M): 0.360 0.039 -0.886 -1.291 -0.343 0.377 RESID 44 (S): 0.984 0.412 -0.248 -2.175 1.219 -0.437 RESID 45 (D): 4.769 -0.234 1.112 0.574 -0.738 0.051 RESID 46 (D): 1.415 0.201 0.850 -0.571 1.320 -0.253 RESID 47 (E): 3.513 0.423 ----- -1.844 0.766 -0.305 DATA CS_STAT_INFO N RMS: 1.993 ppm Count: 46 Average Difference: -0.472 +/- 1.958 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 53 Average Difference: -0.048 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 0.774 ppm Count: 43 Average Difference: 0.332 +/- 0.708 ppm DATA CS_STAT_INFO CA RMS: 0.938 ppm Count: 46 Average Difference: 0.184 +/- 0.930 ppm DATA CS_STAT_INFO CB RMS: 0.705 ppm Count: 39 Average Difference: -0.295 +/- 0.649 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 46 Average Difference: -0.013 +/- 0.465 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.485 109.485 107.137 2.348 RESID 2 (G): C 174.370 174.370 175.229 -0.859 RESID 2 (G): CA 46.411 46.411 45.476 0.935 RESID 2 (G): H 8.713 8.713 9.671 -0.958 RESID 3 (G): N 108.308 108.308 108.511 -0.203 RESID 3 (G): C 173.840 173.840 175.246 -1.406 RESID 3 (G): CA 45.276 45.276 44.680 0.596 RESID 3 (G): H 8.326 8.326 8.198 0.128 RESID 4 (I): N 120.682 120.682 118.943 1.739 RESID 4 (I): HA 4.330 4.330 4.086 0.244 RESID 4 (I): CA 60.610 60.610 62.878 -2.268 RESID 4 (I): CB 39.100 39.100 38.325 0.775 RESID 4 (I): H 7.605 7.605 7.849 -0.244 RESID 5 (S): N 121.157 121.157 112.344 8.813 RESID 5 (S): HA 4.676 4.676 4.657 0.019 RESID 5 (S): C 175.720 175.720 174.376 1.344 RESID 5 (S): CA 57.000 57.000 57.689 -0.689 RESID 5 (S): CB 65.760 65.760 64.700 1.060 RESID 5 (S): H 8.167 8.167 7.747 0.420 RESID 6 (I): N 123.227 123.227 121.674 1.553 RESID 6 (I): HA 3.771 3.771 4.320 -0.549 RESID 6 (I): C 176.660 176.660 177.707 -1.047 RESID 6 (I): CA 63.890 63.890 63.091 0.799 RESID 6 (I): CB 37.173 37.173 38.039 -0.866 RESID 6 (I): H 9.080 9.080 8.526 0.554 RESID 7 (W): N 119.286 119.286 122.500 -3.214 RESID 7 (W): HA 4.365 4.365 4.440 -0.075 RESID 7 (W): C 177.800 177.800 177.475 0.325 RESID 7 (W): CA 59.411 59.411 60.758 -1.347 RESID 7 (W): CB 29.263 29.263 29.075 0.188 RESID 7 (W): H 7.536 7.536 8.375 -0.839 RESID 8 (Q): N 117.821 117.821 117.004 0.817 RESID 8 (Q): HA 3.732 3.732 3.838 -0.106 RESID 8 (Q): C 177.765 177.765 178.220 -0.455 RESID 8 (Q): CA 59.367 59.367 58.770 0.597 RESID 8 (Q): CB 28.094 28.094 27.803 0.291 RESID 8 (Q): H 7.132 7.132 8.657 -1.525 RESID 9 (L): N 118.175 118.175 120.152 -1.977 RESID 9 (L): HA 3.916 3.916 3.968 -0.052 RESID 9 (L): C 178.096 178.096 178.995 -0.899 RESID 9 (L): CA 58.057 58.057 57.507 0.550 RESID 9 (L): CB 41.803 41.803 41.463 0.340 RESID 9 (L): H 7.680 7.680 7.587 0.093 RESID 10 (L): N 118.370 118.370 120.163 -1.793 RESID 10 (L): HA 3.954 3.954 3.818 0.136 RESID 10 (L): C 177.930 177.930 178.995 -1.065 RESID 10 (L): CA 58.215 58.215 58.193 0.022 RESID 10 (L): CB 41.770 41.770 41.609 0.161 RESID 10 (L): H 8.182 8.182 7.619 0.563 RESID 11 (I): N 117.907 117.907 119.463 -1.556 RESID 11 (I): HA 3.616 3.616 3.408 0.208 RESID 11 (I): C 177.370 177.370 177.836 -0.466 RESID 11 (I): CA 65.245 65.245 65.734 -0.489 RESID 11 (I): CB 37.290 37.290 37.681 -0.391 RESID 11 (I): H 7.676 7.676 7.111 0.565 RESID 12 (I): N 118.851 118.851 120.273 -1.422 RESID 12 (I): HA 3.525 3.525 3.533 -0.007 RESID 12 (I): C 176.908 176.908 177.770 -0.862 RESID 12 (I): CA 65.463 65.463 65.678 -0.215 RESID 12 (I): CB 37.450 37.450 37.636 -0.186 RESID 12 (I): H 7.756 7.756 7.845 -0.089 RESID 13 (A): N 121.114 121.114 122.420 -1.306 RESID 13 (A): HA 3.822 3.822 4.073 -0.251 RESID 13 (A): C 178.605 178.605 179.665 -1.060 RESID 13 (A): CA 55.753 55.753 55.442 0.311 RESID 13 (A): CB 17.799 17.799 18.159 -0.360 RESID 13 (A): H 8.367 8.367 8.786 -0.419 RESID 14 (V): N 116.560 116.560 119.658 -3.098 RESID 14 (V): HA 3.418 3.418 3.665 -0.247 RESID 14 (V): C 177.236 177.236 177.913 -0.677 RESID 14 (V): CA 67.304 67.304 66.371 0.933 RESID 14 (V): CB 31.360 31.360 31.594 -0.234 RESID 14 (V): H 8.164 8.164 8.012 0.152 RESID 15 (I): N 119.573 119.573 119.804 -0.231 RESID 15 (I): HA 3.517 3.517 3.624 -0.107 RESID 15 (I): C 177.490 177.490 177.911 -0.421 RESID 15 (I): CA 65.828 65.828 65.830 -0.002 RESID 15 (I): CB 37.364 37.364 37.822 -0.458 RESID 15 (I): H 8.045 8.045 7.917 0.128 RESID 16 (V): N 118.777 118.777 120.090 -1.313 RESID 16 (V): HA 3.597 3.597 3.663 -0.066 RESID 16 (V): C 177.993 177.993 177.872 0.121 RESID 16 (V): CA 67.680 67.680 67.024 0.656 RESID 16 (V): CB 31.240 31.240 31.975 -0.735 RESID 16 (V): H 8.481 8.481 8.158 0.323 RESID 17 (V): N 120.072 120.072 120.210 -0.138 RESID 17 (V): HA 3.602 3.602 3.738 -0.136 RESID 17 (V): C 178.199 178.199 177.980 0.219 RESID 17 (V): CA 67.426 67.426 67.148 0.278 RESID 17 (V): CB 31.187 31.187 31.568 -0.381 RESID 17 (V): H 8.329 8.329 7.734 0.595 RESID 18 (L): N 120.167 120.167 119.143 1.024 RESID 18 (L): HA 4.012 4.012 3.955 0.057 RESID 18 (L): C 178.985 178.985 179.207 -0.222 RESID 18 (L): CA 58.130 58.130 57.766 0.364 RESID 18 (L): CB 42.045 42.045 41.395 0.650 RESID 18 (L): H 8.413 8.413 7.491 0.922 RESID 19 (L): N 118.603 118.603 116.793 1.810 RESID 19 (L): HA 3.984 3.984 4.045 -0.061 RESID 19 (L): C 178.510 178.510 178.887 -0.377 RESID 19 (L): CA 57.831 57.831 57.518 0.313 RESID 19 (L): CB 42.406 42.406 41.368 1.038 RESID 19 (L): H 8.420 8.420 7.642 0.778 RESID 20 (F): N 116.154 116.154 118.829 -2.675 RESID 20 (F): HA 4.508 4.508 4.300 0.208 RESID 20 (F): C 178.062 178.062 177.273 0.789 RESID 20 (F): CA 60.202 60.202 60.053 0.149 RESID 20 (F): CB 40.126 40.126 39.700 0.426 RESID 20 (F): H 8.451 8.451 8.340 0.111 RESID 21 (G): N 108.705 108.705 105.723 2.982 RESID 21 (G): C 173.997 173.997 174.445 -0.448 RESID 21 (G): CA 46.189 46.189 45.427 0.762 RESID 21 (G): H 8.754 8.754 8.122 0.632 RESID 22 (T): N 111.556 111.556 109.852 1.704 RESID 22 (T): HA 4.080 4.080 3.907 0.173 RESID 22 (T): CA 64.722 64.722 63.401 1.321 RESID 22 (T): CB 69.150 69.150 67.591 1.559 RESID 22 (T): H 8.190 8.190 7.897 0.293 RESID 23 (K): N 121.733 121.733 117.310 4.423 RESID 23 (K): HA 4.175 4.175 4.200 -0.025 RESID 23 (K): C 178.622 178.622 177.903 0.719 RESID 23 (K): CA 58.378 58.378 57.831 0.547 RESID 23 (K): CB 31.639 31.639 32.767 -1.127 RESID 23 (K): H 8.165 8.165 7.891 0.274 RESID 24 (K): N 118.854 118.854 121.247 -2.393 RESID 24 (K): HA 4.246 4.246 4.176 0.070 RESID 24 (K): C 177.705 177.705 178.307 -0.602 RESID 24 (K): CA 57.026 57.026 58.482 -1.456 RESID 24 (K): CB 32.471 32.471 31.409 1.062 RESID 24 (K): H 8.144 8.144 8.181 -0.037 RESID 25 (L): N 118.583 118.583 119.055 -0.472 RESID 25 (L): HA 4.148 4.148 3.931 0.217 RESID 25 (L): C 177.815 177.815 178.785 -0.970 RESID 25 (L): CA 56.511 56.511 58.313 -1.802 RESID 25 (L): CB 41.955 41.955 40.871 1.084 RESID 25 (L): H 7.820 7.820 8.135 -0.315 RESID 26 (G): N 106.160 106.160 102.335 3.825 RESID 26 (G): C 175.013 175.013 175.884 -0.871 RESID 26 (G): CA 46.414 46.414 46.611 -0.197 RESID 26 (G): H 8.146 8.146 8.204 -0.058 RESID 27 (S): N 116.361 116.361 116.204 0.157 RESID 27 (S): HA 4.441 4.441 4.449 -0.008 RESID 27 (S): C 175.407 175.407 176.163 -0.756 RESID 27 (S): CA 59.665 59.665 60.150 -0.485 RESID 27 (S): CB 63.672 63.672 63.701 -0.029 RESID 27 (S): H 8.046 8.046 7.829 0.217 RESID 28 (I): N 121.108 121.108 117.032 4.076 RESID 28 (I): HA 4.090 4.090 4.308 -0.218 RESID 28 (I): C 176.733 176.733 177.375 -0.642 RESID 28 (I): CA 62.883 62.883 63.609 -0.726 RESID 28 (I): CB 38.348 38.348 37.996 0.352 RESID 28 (I): H 7.847 7.847 8.763 -0.916 RESID 29 (G): N 109.304 109.304 108.798 0.506 RESID 29 (G): C 174.534 174.534 176.253 -1.719 RESID 29 (G): CA 46.278 46.278 47.624 -1.347 RESID 29 (G): H 8.329 8.329 8.315 0.014 RESID 30 (S): N 115.814 115.814 116.713 -0.899 RESID 30 (S): HA 4.301 4.301 4.126 0.175 RESID 30 (S): C 175.445 175.445 176.018 -0.573 RESID 30 (S): CA 60.378 60.378 61.371 -0.993 RESID 30 (S): CB 63.575 63.575 62.871 0.704 RESID 30 (S): H 8.026 8.026 8.118 -0.092 RESID 31 (D): N 122.351 122.351 123.453 -1.102 RESID 31 (D): HA 4.648 4.648 4.556 0.092 RESID 31 (D): C 177.501 177.501 178.367 -0.866 RESID 31 (D): CA 55.138 55.138 56.329 -1.191 RESID 31 (D): CB 40.847 40.847 40.835 0.012 RESID 31 (D): H 8.261 8.261 7.573 0.688 RESID 32 (L): N 123.303 123.303 120.968 2.335 RESID 32 (L): HA 4.146 4.146 4.115 0.031 RESID 32 (L): C 178.653 178.653 179.232 -0.579 RESID 32 (L): CA 57.539 57.539 57.810 -0.271 RESID 32 (L): CB 42.175 42.175 41.619 0.556 RESID 32 (L): H 8.400 8.400 8.261 0.139 RESID 33 (G): N 107.221 107.221 106.582 0.639 RESID 33 (G): C 175.646 175.646 175.498 0.148 RESID 33 (G): CA 47.342 47.342 47.299 0.043 RESID 33 (G): H 8.582 8.582 8.790 -0.208 RESID 34 (A): N 123.643 123.643 123.636 0.007 RESID 34 (A): HA 4.165 4.165 4.180 -0.015 RESID 34 (A): C 180.302 180.302 179.527 0.775 RESID 34 (A): CA 54.422 54.422 54.803 -0.381 RESID 34 (A): CB 18.645 18.645 18.266 0.379 RESID 34 (A): H 8.012 8.012 7.769 0.243 RESID 35 (S): N 115.942 115.942 115.150 0.792 RESID 35 (S): HA 4.342 4.342 4.243 0.099 RESID 35 (S): C 176.430 176.430 176.912 -0.482 RESID 35 (S): CA 61.552 61.552 61.804 -0.252 RESID 35 (S): CB 63.404 63.404 63.266 0.138 RESID 35 (S): H 8.021 8.021 8.118 -0.097 RESID 36 (I): N 121.829 121.829 122.596 -0.767 RESID 36 (I): HA 3.855 3.855 3.911 -0.056 RESID 36 (I): C 177.310 177.310 177.209 0.101 RESID 36 (I): CA 64.467 64.467 63.162 1.305 RESID 36 (I): CB 37.790 37.790 37.634 0.156 RESID 36 (I): H 8.170 8.170 8.444 -0.274 RESID 37 (K): N 120.804 120.804 121.340 -0.536 RESID 37 (K): HA 3.998 3.998 4.033 -0.035 RESID 37 (K): C 178.932 178.932 179.248 -0.316 RESID 37 (K): CA 59.665 59.665 60.130 -0.465 RESID 37 (K): CB 32.400 32.400 31.739 0.661 RESID 37 (K): H 8.039 8.039 8.172 -0.133 RESID 38 (G): N 107.479 107.479 107.451 0.028 RESID 38 (G): C 176.690 176.690 176.083 0.607 RESID 38 (G): CA 46.426 46.426 46.787 -0.361 RESID 38 (G): H 8.145 8.145 8.030 0.115 RESID 39 (F): N 122.726 122.726 123.031 -0.305 RESID 39 (F): HA 4.389 4.389 4.322 0.067 RESID 39 (F): C 176.506 176.506 177.228 -0.722 RESID 39 (F): CA 60.235 60.235 60.426 -0.191 RESID 39 (F): CB 39.354 39.354 39.448 -0.094 RESID 39 (F): H 8.078 8.078 8.047 0.031 RESID 40 (K): N 119.668 119.668 119.037 0.631 RESID 40 (K): HA 3.925 3.925 3.852 0.073 RESID 40 (K): C 178.275 178.275 178.747 -0.472 RESID 40 (K): CA 58.940 58.940 59.698 -0.758 RESID 40 (K): CB 32.523 32.523 32.355 0.168 RESID 40 (K): H 8.192 8.192 8.983 -0.791 RESID 41 (K): N 120.878 120.878 119.710 1.168 RESID 41 (K): HA 4.109 4.109 4.070 0.039 RESID 41 (K): C 177.740 177.740 178.127 -0.387 RESID 41 (K): CA 58.105 58.105 58.911 -0.806 RESID 41 (K): CB 32.516 32.516 32.322 0.194 RESID 41 (K): H 7.997 7.997 8.003 -0.006 RESID 42 (A): N 122.719 122.719 120.288 2.431 RESID 42 (A): HA 4.213 4.213 4.053 0.160 RESID 42 (A): C 178.450 178.450 178.824 -0.374 RESID 42 (A): CA 53.586 53.586 54.367 -0.781 RESID 42 (A): CB 18.919 18.919 18.883 0.036 RESID 42 (A): H 7.900 7.900 7.446 0.454 RESID 43 (M): N 115.999 115.999 114.596 1.403 RESID 43 (M): HA 4.415 4.415 4.421 -0.006 RESID 43 (M): C 176.270 176.270 176.038 0.232 RESID 43 (M): CA 55.488 55.488 55.477 0.011 RESID 43 (M): CB 33.279 33.279 33.469 -0.191 RESID 43 (M): H 7.757 7.757 7.314 0.443 RESID 44 (S): N 115.396 115.396 116.036 -0.640 RESID 44 (S): HA 4.463 4.463 4.222 0.241 RESID 44 (S): C 173.950 173.950 174.516 -0.566 RESID 44 (S): CA 58.536 58.536 60.376 -1.840 RESID 44 (S): CB 64.380 64.380 63.718 0.662 RESID 44 (S): H 7.821 7.821 7.796 0.025 RESID 45 (D): N 123.208 123.208 122.646 0.562 RESID 45 (D): HA 4.576 4.576 4.343 0.233 RESID 45 (D): C 175.990 175.990 175.879 0.111 RESID 45 (D): CA 54.264 54.264 55.412 -1.148 RESID 45 (D): CB 41.410 41.410 39.606 1.804 RESID 45 (D): H 8.293 8.293 8.799 -0.506 RESID 46 (D): N 121.430 121.430 119.832 1.598 RESID 46 (D): HA 4.542 4.542 4.420 0.122 RESID 46 (D): C 176.060 176.060 175.934 0.126 RESID 46 (D): CA 54.250 54.250 53.117 1.133 RESID 46 (D): CB 41.500 41.500 38.802 2.698 RESID 46 (D): H 8.239 8.239 8.417 -0.178 RESID 47 (E): N 123.031 123.031 117.999 5.032 RESID 47 (E): HA 4.528 4.528 4.085 0.443 RESID 47 (E): CA 54.651 54.651 56.434 -1.783 RESID 47 (E): CB 29.910 29.910 28.287 1.623 RESID 47 (E): H 8.163 8.163 8.173 -0.010 N HA C CA CB H RESID 3 (G): -0.203 ----- -1.406 0.596 ----- 0.128 RESID 4 (I): 1.739 0.244 ----- -2.268 0.775 -0.244 RESID 5 (S): 8.813 0.019 1.344 -0.689 1.060 0.420 RESID 6 (I): 1.553 -0.549 -1.047 0.799 -0.866 0.554 RESID 7 (W): -3.214 -0.075 0.325 -1.347 0.188 -0.839 RESID 8 (Q): 0.817 -0.106 -0.455 0.597 0.291 -1.525 RESID 9 (L): -1.977 -0.052 -0.899 0.550 0.340 0.093 RESID 10 (L): -1.793 0.136 -1.065 0.022 0.161 0.563 RESID 11 (I): -1.556 0.208 -0.466 -0.489 -0.391 0.565 RESID 12 (I): -1.422 -0.007 -0.862 -0.215 -0.186 -0.089 RESID 13 (A): -1.306 -0.251 -1.060 0.311 -0.360 -0.419 RESID 14 (V): -3.098 -0.247 -0.677 0.933 -0.234 0.152 RESID 15 (I): -0.231 -0.107 -0.421 -0.002 -0.458 0.128 RESID 16 (V): -1.313 -0.066 0.121 0.656 -0.735 0.323 RESID 17 (V): -0.138 -0.136 0.219 0.278 -0.381 0.595 RESID 18 (L): 1.024 0.057 -0.222 0.364 0.650 0.922 RESID 19 (L): 1.810 -0.061 -0.377 0.313 1.038 0.778 RESID 20 (F): -2.675 0.208 0.789 0.149 0.426 0.111 RESID 21 (G): 2.982 ----- -0.448 0.762 ----- 0.632 RESID 22 (T): 1.704 0.173 ----- 1.321 1.559 0.293 RESID 23 (K): 4.423 -0.025 0.719 0.547 -1.127 0.274 RESID 24 (K): -2.393 0.070 -0.602 -1.456 1.062 -0.037 RESID 25 (L): -0.472 0.217 -0.970 -1.802 1.084 -0.315 RESID 26 (G): 3.825 ----- -0.871 -0.197 ----- -0.058 RESID 27 (S): 0.157 -0.008 -0.756 -0.485 -0.029 0.217 RESID 28 (I): 4.076 -0.218 -0.642 -0.726 0.352 -0.916 RESID 29 (G): 0.506 ----- -1.719 -1.347 ----- 0.014 RESID 30 (S): -0.899 0.175 -0.573 -0.993 0.704 -0.092 RESID 31 (D): -1.102 0.092 -0.866 -1.191 0.012 0.688 RESID 32 (L): 2.335 0.031 -0.579 -0.271 0.556 0.139 RESID 33 (G): 0.639 ----- 0.148 0.043 ----- -0.208 RESID 34 (A): 0.007 -0.015 0.775 -0.381 0.379 0.243 RESID 35 (S): 0.792 0.099 -0.482 -0.252 0.138 -0.097 RESID 36 (I): -0.767 -0.056 0.101 1.305 0.156 -0.274 RESID 37 (K): -0.536 -0.035 -0.316 -0.465 0.661 -0.133 RESID 38 (G): 0.028 ----- 0.607 -0.361 ----- 0.115 RESID 39 (F): -0.305 0.067 -0.722 -0.191 -0.094 0.031 RESID 40 (K): 0.631 0.073 -0.472 -0.758 0.168 -0.791 RESID 41 (K): 1.168 0.039 -0.387 -0.806 0.194 -0.006 RESID 42 (A): 2.431 0.160 -0.374 -0.781 0.036 0.454 RESID 43 (M): 1.403 -0.006 0.232 0.011 -0.191 0.443 RESID 44 (S): -0.640 0.241 -0.566 -1.840 0.662 0.025 RESID 45 (D): 0.562 0.233 0.111 -1.148 1.804 -0.506 RESID 46 (D): 1.598 0.122 0.126 1.133 2.698 -0.178 RESID 47 (E): 5.032 0.443 ----- -1.783 1.623 -0.010 DATA CS_STAT_INFO N RMS: 2.342 ppm Count: 46 Average Difference: -0.573 +/- 2.296 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 53 Average Difference: -0.071 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 0.721 ppm Count: 43 Average Difference: 0.361 +/- 0.632 ppm DATA CS_STAT_INFO CA RMS: 0.913 ppm Count: 46 Average Difference: 0.231 +/- 0.893 ppm DATA CS_STAT_INFO CB RMS: 0.831 ppm Count: 39 Average Difference: -0.352 +/- 0.763 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 46 Average Difference: -0.026 +/- 0.491 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.485 109.485 108.011 1.474 RESID 2 (G): C 174.370 174.370 174.285 0.085 RESID 2 (G): CA 46.411 46.411 45.095 1.316 RESID 2 (G): H 8.713 8.713 8.202 0.511 RESID 3 (G): N 108.308 108.308 109.240 -0.932 RESID 3 (G): C 173.840 173.840 174.279 -0.439 RESID 3 (G): CA 45.276 45.276 45.163 0.113 RESID 3 (G): H 8.326 8.326 8.140 0.186 RESID 4 (I): N 120.682 120.682 119.740 0.942 RESID 4 (I): HA 4.330 4.330 4.472 -0.142 RESID 4 (I): CA 60.610 60.610 60.540 0.070 RESID 4 (I): CB 39.100 39.100 38.058 1.042 RESID 4 (I): H 7.605 7.605 7.422 0.183 RESID 5 (S): N 121.157 121.157 114.194 6.963 RESID 5 (S): HA 4.676 4.676 4.018 0.658 RESID 5 (S): C 175.720 175.720 176.185 -0.465 RESID 5 (S): CA 57.000 57.000 61.195 -4.195 RESID 5 (S): CB 65.760 65.760 62.047 3.712 RESID 5 (S): H 8.167 8.167 8.694 -0.527 RESID 6 (I): N 123.227 123.227 121.800 1.427 RESID 6 (I): HA 3.771 3.771 4.094 -0.323 RESID 6 (I): C 176.660 176.660 176.694 -0.034 RESID 6 (I): CA 63.890 63.890 61.926 1.964 RESID 6 (I): CB 37.173 37.173 38.200 -1.026 RESID 6 (I): H 9.080 9.080 8.065 1.015 RESID 7 (W): N 119.286 119.286 120.960 -1.674 RESID 7 (W): HA 4.365 4.365 4.301 0.064 RESID 7 (W): C 177.800 177.800 178.062 -0.262 RESID 7 (W): CA 59.411 59.411 61.701 -2.290 RESID 7 (W): CB 29.263 29.263 28.627 0.636 RESID 7 (W): H 7.536 7.536 7.633 -0.097 RESID 8 (Q): N 117.821 117.821 118.028 -0.207 RESID 8 (Q): HA 3.732 3.732 4.126 -0.394 RESID 8 (Q): C 177.765 177.765 177.819 -0.054 RESID 8 (Q): CA 59.367 59.367 58.632 0.735 RESID 8 (Q): CB 28.094 28.094 27.682 0.412 RESID 8 (Q): H 7.132 7.132 8.877 -1.745 RESID 9 (L): N 118.175 118.175 120.944 -2.769 RESID 9 (L): HA 3.916 3.916 4.076 -0.160 RESID 9 (L): C 178.096 178.096 179.355 -1.259 RESID 9 (L): CA 58.057 58.057 57.161 0.896 RESID 9 (L): CB 41.803 41.803 41.742 0.061 RESID 9 (L): H 7.680 7.680 7.507 0.173 RESID 10 (L): N 118.370 118.370 120.722 -2.352 RESID 10 (L): HA 3.954 3.954 3.881 0.073 RESID 10 (L): C 177.930 177.930 179.259 -1.329 RESID 10 (L): CA 58.215 58.215 58.289 -0.074 RESID 10 (L): CB 41.770 41.770 41.718 0.052 RESID 10 (L): H 8.182 8.182 8.515 -0.333 RESID 11 (I): N 117.907 117.907 119.492 -1.585 RESID 11 (I): HA 3.616 3.616 3.762 -0.146 RESID 11 (I): C 177.370 177.370 178.080 -0.710 RESID 11 (I): CA 65.245 65.245 65.584 -0.339 RESID 11 (I): CB 37.290 37.290 37.786 -0.496 RESID 11 (I): H 7.676 7.676 7.752 -0.076 RESID 12 (I): N 118.851 118.851 120.564 -1.713 RESID 12 (I): HA 3.525 3.525 3.719 -0.194 RESID 12 (I): C 176.908 176.908 177.864 -0.956 RESID 12 (I): CA 65.463 65.463 63.612 1.851 RESID 12 (I): CB 37.450 37.450 37.000 0.450 RESID 12 (I): H 7.756 7.756 7.846 -0.090 RESID 13 (A): N 121.114 121.114 122.409 -1.295 RESID 13 (A): HA 3.822 3.822 4.129 -0.307 RESID 13 (A): C 178.605 178.605 179.958 -1.353 RESID 13 (A): CA 55.753 55.753 55.433 0.320 RESID 13 (A): CB 17.799 17.799 18.106 -0.307 RESID 13 (A): H 8.367 8.367 8.809 -0.442 RESID 14 (V): N 116.560 116.560 119.819 -3.259 RESID 14 (V): HA 3.418 3.418 3.691 -0.273 RESID 14 (V): C 177.236 177.236 177.827 -0.591 RESID 14 (V): CA 67.304 67.304 66.600 0.704 RESID 14 (V): CB 31.360 31.360 31.600 -0.240 RESID 14 (V): H 8.164 8.164 7.988 0.176 RESID 15 (I): N 119.573 119.573 117.122 2.451 RESID 15 (I): HA 3.517 3.517 3.741 -0.224 RESID 15 (I): C 177.490 177.490 177.662 -0.172 RESID 15 (I): CA 65.828 65.828 65.345 0.483 RESID 15 (I): CB 37.364 37.364 37.329 0.035 RESID 15 (I): H 8.045 8.045 7.671 0.374 RESID 16 (V): N 118.777 118.777 120.823 -2.046 RESID 16 (V): HA 3.597 3.597 3.670 -0.073 RESID 16 (V): C 177.993 177.993 178.105 -0.112 RESID 16 (V): CA 67.680 67.680 66.786 0.894 RESID 16 (V): CB 31.240 31.240 31.980 -0.740 RESID 16 (V): H 8.481 8.481 7.973 0.508 RESID 17 (V): N 120.072 120.072 120.253 -0.181 RESID 17 (V): HA 3.602 3.602 3.760 -0.158 RESID 17 (V): C 178.199 178.199 177.993 0.206 RESID 17 (V): CA 67.426 67.426 67.141 0.285 RESID 17 (V): CB 31.187 31.187 31.581 -0.394 RESID 17 (V): H 8.329 8.329 7.852 0.477 RESID 18 (L): N 120.167 120.167 119.260 0.907 RESID 18 (L): HA 4.012 4.012 3.962 0.050 RESID 18 (L): C 178.985 178.985 179.225 -0.240 RESID 18 (L): CA 58.130 58.130 57.799 0.331 RESID 18 (L): CB 42.045 42.045 41.387 0.658 RESID 18 (L): H 8.413 8.413 7.560 0.853 RESID 19 (L): N 118.603 118.603 116.938 1.665 RESID 19 (L): HA 3.984 3.984 4.044 -0.060 RESID 19 (L): C 178.510 178.510 178.896 -0.386 RESID 19 (L): CA 57.831 57.831 57.534 0.297 RESID 19 (L): CB 42.406 42.406 41.357 1.049 RESID 19 (L): H 8.420 8.420 7.726 0.694 RESID 20 (F): N 116.154 116.154 118.940 -2.786 RESID 20 (F): HA 4.508 4.508 4.291 0.217 RESID 20 (F): C 178.062 178.062 177.271 0.791 RESID 20 (F): CA 60.202 60.202 60.198 0.004 RESID 20 (F): CB 40.126 40.126 39.710 0.416 RESID 20 (F): H 8.451 8.451 8.329 0.122 RESID 21 (G): N 108.705 108.705 105.486 3.219 RESID 21 (G): C 173.997 173.997 174.413 -0.416 RESID 21 (G): CA 46.189 46.189 45.254 0.935 RESID 21 (G): H 8.754 8.754 8.130 0.624 RESID 22 (T): N 111.556 111.556 109.518 2.038 RESID 22 (T): HA 4.080 4.080 3.895 0.185 RESID 22 (T): CA 64.722 64.722 63.439 1.283 RESID 22 (T): CB 69.150 69.150 67.670 1.480 RESID 22 (T): H 8.190 8.190 7.902 0.288 RESID 23 (K): N 121.733 121.733 118.454 3.279 RESID 23 (K): HA 4.175 4.175 4.246 -0.071 RESID 23 (K): C 178.622 178.622 177.328 1.294 RESID 23 (K): CA 58.378 58.378 57.709 0.669 RESID 23 (K): CB 31.639 31.639 32.800 -1.161 RESID 23 (K): H 8.165 8.165 8.251 -0.086 RESID 24 (K): N 118.854 118.854 120.210 -1.356 RESID 24 (K): HA 4.246 4.246 4.312 -0.066 RESID 24 (K): C 177.705 177.705 178.192 -0.487 RESID 24 (K): CA 57.026 57.026 58.233 -1.206 RESID 24 (K): CB 32.471 32.471 32.002 0.469 RESID 24 (K): H 8.144 8.144 7.857 0.287 RESID 25 (L): N 118.583 118.583 119.355 -0.772 RESID 25 (L): HA 4.148 4.148 3.915 0.233 RESID 25 (L): C 177.815 177.815 178.742 -0.927 RESID 25 (L): CA 56.511 56.511 58.381 -1.870 RESID 25 (L): CB 41.955 41.955 40.882 1.073 RESID 25 (L): H 7.820 7.820 8.153 -0.333 RESID 26 (G): N 106.160 106.160 102.716 3.444 RESID 26 (G): C 175.013 175.013 175.572 -0.559 RESID 26 (G): CA 46.414 46.414 46.455 -0.041 RESID 26 (G): H 8.146 8.146 8.104 0.042 RESID 27 (S): N 116.361 116.361 116.207 0.154 RESID 27 (S): HA 4.441 4.441 4.624 -0.183 RESID 27 (S): C 175.407 175.407 175.870 -0.463 RESID 27 (S): CA 59.665 59.665 59.700 -0.035 RESID 27 (S): CB 63.672 63.672 63.833 -0.161 RESID 27 (S): H 8.046 8.046 7.907 0.139 RESID 28 (I): N 121.108 121.108 116.061 5.047 RESID 28 (I): HA 4.090 4.090 4.628 -0.538 RESID 28 (I): C 176.733 176.733 177.297 -0.564 RESID 28 (I): CA 62.883 62.883 62.837 0.046 RESID 28 (I): CB 38.348 38.348 38.546 -0.198 RESID 28 (I): H 7.847 7.847 8.672 -0.825 RESID 29 (G): N 109.304 109.304 109.030 0.274 RESID 29 (G): C 174.534 174.534 176.473 -1.939 RESID 29 (G): CA 46.278 46.278 47.610 -1.332 RESID 29 (G): H 8.329 8.329 8.261 0.068 RESID 30 (S): N 115.814 115.814 116.486 -0.672 RESID 30 (S): HA 4.301 4.301 4.247 0.054 RESID 30 (S): C 175.445 175.445 176.340 -0.895 RESID 30 (S): CA 60.378 60.378 61.722 -1.344 RESID 30 (S): CB 63.575 63.575 62.716 0.859 RESID 30 (S): H 8.026 8.026 8.231 -0.205 RESID 31 (D): N 122.351 122.351 122.843 -0.492 RESID 31 (D): HA 4.648 4.648 4.465 0.183 RESID 31 (D): C 177.501 177.501 178.656 -1.155 RESID 31 (D): CA 55.138 55.138 57.011 -1.873 RESID 31 (D): CB 40.847 40.847 40.642 0.205 RESID 31 (D): H 8.261 8.261 7.707 0.554 RESID 32 (L): N 123.303 123.303 120.870 2.433 RESID 32 (L): HA 4.146 4.146 4.071 0.075 RESID 32 (L): C 178.653 178.653 179.239 -0.586 RESID 32 (L): CA 57.539 57.539 57.944 -0.405 RESID 32 (L): CB 42.175 42.175 41.450 0.725 RESID 32 (L): H 8.400 8.400 8.186 0.214 RESID 33 (G): N 107.221 107.221 106.655 0.566 RESID 33 (G): C 175.646 175.646 175.527 0.119 RESID 33 (G): CA 47.342 47.342 47.257 0.085 RESID 33 (G): H 8.582 8.582 8.813 -0.231 RESID 34 (A): N 123.643 123.643 123.639 0.004 RESID 34 (A): HA 4.165 4.165 4.164 0.001 RESID 34 (A): C 180.302 180.302 179.495 0.807 RESID 34 (A): CA 54.422 54.422 54.757 -0.335 RESID 34 (A): CB 18.645 18.645 18.394 0.251 RESID 34 (A): H 8.012 8.012 7.782 0.230 RESID 35 (S): N 115.942 115.942 114.828 1.114 RESID 35 (S): HA 4.342 4.342 4.206 0.136 RESID 35 (S): C 176.430 176.430 176.924 -0.494 RESID 35 (S): CA 61.552 61.552 61.685 -0.133 RESID 35 (S): CB 63.404 63.404 63.244 0.160 RESID 35 (S): H 8.021 8.021 8.288 -0.267 RESID 36 (I): N 121.829 121.829 122.486 -0.657 RESID 36 (I): HA 3.855 3.855 3.877 -0.022 RESID 36 (I): C 177.310 177.310 177.285 0.025 RESID 36 (I): CA 64.467 64.467 63.424 1.043 RESID 36 (I): CB 37.790 37.790 37.615 0.175 RESID 36 (I): H 8.170 8.170 8.424 -0.254 RESID 37 (K): N 120.804 120.804 120.957 -0.153 RESID 37 (K): HA 3.998 3.998 3.975 0.023 RESID 37 (K): C 178.932 178.932 179.361 -0.429 RESID 37 (K): CA 59.665 59.665 60.440 -0.775 RESID 37 (K): CB 32.400 32.400 32.157 0.243 RESID 37 (K): H 8.039 8.039 8.036 0.003 RESID 38 (G): N 107.479 107.479 106.593 0.886 RESID 38 (G): C 176.690 176.690 176.203 0.487 RESID 38 (G): CA 46.426 46.426 46.997 -0.571 RESID 38 (G): H 8.145 8.145 8.329 -0.184 RESID 39 (F): N 122.726 122.726 123.099 -0.373 RESID 39 (F): HA 4.389 4.389 4.313 0.076 RESID 39 (F): C 176.506 176.506 177.237 -0.731 RESID 39 (F): CA 60.235 60.235 60.546 -0.311 RESID 39 (F): CB 39.354 39.354 39.443 -0.089 RESID 39 (F): H 8.078 8.078 8.036 0.042 RESID 40 (K): N 119.668 119.668 119.193 0.475 RESID 40 (K): HA 3.925 3.925 3.828 0.097 RESID 40 (K): C 178.275 178.275 178.696 -0.421 RESID 40 (K): CA 58.940 58.940 59.727 -0.787 RESID 40 (K): CB 32.523 32.523 32.357 0.166 RESID 40 (K): H 8.192 8.192 9.008 -0.816 RESID 41 (K): N 120.878 120.878 119.819 1.059 RESID 41 (K): HA 4.109 4.109 4.037 0.072 RESID 41 (K): C 177.740 177.740 178.267 -0.527 RESID 41 (K): CA 58.105 58.105 59.023 -0.918 RESID 41 (K): CB 32.516 32.516 32.426 0.090 RESID 41 (K): H 7.997 7.997 8.126 -0.129 RESID 42 (A): N 122.719 122.719 120.864 1.855 RESID 42 (A): HA 4.213 4.213 4.019 0.194 RESID 42 (A): C 178.450 178.450 178.935 -0.485 RESID 42 (A): CA 53.586 53.586 54.363 -0.777 RESID 42 (A): CB 18.919 18.919 18.953 -0.034 RESID 42 (A): H 7.900 7.900 7.671 0.229 RESID 43 (M): N 115.999 115.999 117.094 -1.095 RESID 43 (M): HA 4.415 4.415 4.312 0.103 RESID 43 (M): C 176.270 176.270 177.222 -0.952 RESID 43 (M): CA 55.488 55.488 56.119 -0.631 RESID 43 (M): CB 33.279 33.279 33.049 0.230 RESID 43 (M): H 7.757 7.757 7.765 -0.008 RESID 44 (S): N 115.396 115.396 115.139 0.257 RESID 44 (S): HA 4.463 4.463 4.035 0.428 RESID 44 (S): C 173.950 173.950 173.870 0.080 RESID 44 (S): CA 58.536 58.536 58.952 -0.416 RESID 44 (S): CB 64.380 64.380 62.948 1.432 RESID 44 (S): H 7.821 7.821 8.195 -0.374 RESID 45 (D): N 123.208 123.208 120.713 2.495 RESID 45 (D): HA 4.576 4.576 4.719 -0.143 RESID 45 (D): C 175.990 175.990 175.375 0.615 RESID 45 (D): CA 54.264 54.264 54.050 0.214 RESID 45 (D): CB 41.410 41.410 40.995 0.415 RESID 45 (D): H 8.293 8.293 8.285 0.008 RESID 46 (D): N 121.430 121.430 126.689 -5.259 RESID 46 (D): HA 4.542 4.542 4.628 -0.086 RESID 46 (D): C 176.060 176.060 175.453 0.607 RESID 46 (D): CA 54.250 54.250 53.041 1.209 RESID 46 (D): CB 41.500 41.500 40.884 0.616 RESID 46 (D): H 8.239 8.239 8.598 -0.359 RESID 47 (E): N 123.031 123.031 119.296 3.735 RESID 47 (E): HA 4.528 4.528 4.068 0.460 RESID 47 (E): CA 54.651 54.651 56.511 -1.860 RESID 47 (E): CB 29.910 29.910 28.056 1.854 RESID 47 (E): H 8.163 8.163 8.192 -0.029 N HA C CA CB H RESID 3 (G): -0.932 ----- -0.439 0.113 ----- 0.186 RESID 4 (I): 0.942 -0.142 ----- 0.070 1.042 0.183 RESID 5 (S): 6.963 0.658 -0.465 -4.195 3.712 -0.527 RESID 6 (I): 1.427 -0.323 -0.034 1.964 -1.026 1.015 RESID 7 (W): -1.674 0.064 -0.262 -2.290 0.636 -0.097 RESID 8 (Q): -0.207 -0.394 -0.054 0.735 0.412 -1.745 RESID 9 (L): -2.769 -0.160 -1.259 0.896 0.061 0.173 RESID 10 (L): -2.352 0.073 -1.329 -0.074 0.052 -0.333 RESID 11 (I): -1.585 -0.146 -0.710 -0.339 -0.496 -0.076 RESID 12 (I): -1.713 -0.194 -0.956 1.851 0.450 -0.090 RESID 13 (A): -1.295 -0.307 -1.353 0.320 -0.307 -0.442 RESID 14 (V): -3.259 -0.273 -0.591 0.704 -0.240 0.176 RESID 15 (I): 2.451 -0.224 -0.172 0.483 0.035 0.374 RESID 16 (V): -2.046 -0.073 -0.112 0.894 -0.740 0.508 RESID 17 (V): -0.181 -0.158 0.206 0.285 -0.394 0.477 RESID 18 (L): 0.907 0.050 -0.240 0.331 0.658 0.853 RESID 19 (L): 1.665 -0.060 -0.386 0.297 1.049 0.694 RESID 20 (F): -2.786 0.217 0.791 0.004 0.416 0.122 RESID 21 (G): 3.219 ----- -0.416 0.935 ----- 0.624 RESID 22 (T): 2.038 0.185 ----- 1.283 1.480 0.288 RESID 23 (K): 3.279 -0.071 1.294 0.669 -1.161 -0.086 RESID 24 (K): -1.356 -0.066 -0.487 -1.206 0.469 0.287 RESID 25 (L): -0.772 0.233 -0.927 -1.870 1.073 -0.333 RESID 26 (G): 3.444 ----- -0.559 -0.041 ----- 0.042 RESID 27 (S): 0.154 -0.183 -0.463 -0.035 -0.161 0.139 RESID 28 (I): 5.047 -0.538 -0.564 0.046 -0.198 -0.825 RESID 29 (G): 0.274 ----- -1.939 -1.332 ----- 0.068 RESID 30 (S): -0.672 0.054 -0.895 -1.344 0.859 -0.205 RESID 31 (D): -0.492 0.183 -1.155 -1.873 0.205 0.554 RESID 32 (L): 2.433 0.075 -0.586 -0.405 0.725 0.214 RESID 33 (G): 0.566 ----- 0.119 0.085 ----- -0.231 RESID 34 (A): 0.004 0.001 0.807 -0.335 0.251 0.230 RESID 35 (S): 1.114 0.136 -0.494 -0.133 0.160 -0.267 RESID 36 (I): -0.657 -0.022 0.025 1.043 0.175 -0.254 RESID 37 (K): -0.153 0.023 -0.429 -0.775 0.243 0.003 RESID 38 (G): 0.886 ----- 0.487 -0.571 ----- -0.184 RESID 39 (F): -0.373 0.076 -0.731 -0.311 -0.089 0.042 RESID 40 (K): 0.475 0.097 -0.421 -0.787 0.166 -0.816 RESID 41 (K): 1.059 0.072 -0.527 -0.918 0.090 -0.129 RESID 42 (A): 1.855 0.194 -0.485 -0.777 -0.034 0.229 RESID 43 (M): -1.095 0.103 -0.952 -0.631 0.230 -0.008 RESID 44 (S): 0.257 0.428 0.080 -0.416 1.432 -0.374 RESID 45 (D): 2.495 -0.143 0.615 0.214 0.415 0.008 RESID 46 (D): -5.259 -0.086 0.607 1.209 0.616 -0.359 RESID 47 (E): 3.735 0.460 ----- -1.860 1.854 -0.029 DATA CS_STAT_INFO N RMS: 2.277 ppm Count: 46 Average Difference: -0.359 +/- 2.273 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 53 Average Difference: -0.023 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.725 ppm Count: 43 Average Difference: 0.355 +/- 0.639 ppm DATA CS_STAT_INFO CA RMS: 1.145 ppm Count: 46 Average Difference: 0.147 +/- 1.148 ppm DATA CS_STAT_INFO CB RMS: 0.907 ppm Count: 39 Average Difference: -0.362 +/- 0.843 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 46 Average Difference: -0.013 +/- 0.471 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.485 109.485 107.667 1.818 RESID 2 (G): C 174.370 174.370 174.653 -0.283 RESID 2 (G): CA 46.411 46.411 45.336 1.075 RESID 2 (G): H 8.713 8.713 8.104 0.609 RESID 3 (G): N 108.308 108.308 108.673 -0.365 RESID 3 (G): C 173.840 173.840 175.753 -1.913 RESID 3 (G): CA 45.276 45.276 44.367 0.909 RESID 3 (G): H 8.326 8.326 8.049 0.277 RESID 4 (I): N 120.682 120.682 118.974 1.708 RESID 4 (I): HA 4.330 4.330 3.943 0.387 RESID 4 (I): CA 60.610 60.610 62.950 -2.340 RESID 4 (I): CB 39.100 39.100 38.321 0.779 RESID 4 (I): H 7.605 7.605 7.922 -0.317 RESID 5 (S): N 121.157 121.157 110.712 10.445 RESID 5 (S): HA 4.676 4.676 4.502 0.174 RESID 5 (S): C 175.720 175.720 174.500 1.220 RESID 5 (S): CA 57.000 57.000 57.441 -0.441 RESID 5 (S): CB 65.760 65.760 64.306 1.454 RESID 5 (S): H 8.167 8.167 7.315 0.852 RESID 6 (I): N 123.227 123.227 123.359 -0.132 RESID 6 (I): HA 3.771 3.771 4.185 -0.414 RESID 6 (I): C 176.660 176.660 176.716 -0.056 RESID 6 (I): CA 63.890 63.890 63.683 0.207 RESID 6 (I): CB 37.173 37.173 38.678 -1.505 RESID 6 (I): H 9.080 9.080 8.523 0.557 RESID 7 (W): N 119.286 119.286 121.319 -2.033 RESID 7 (W): HA 4.365 4.365 4.378 -0.013 RESID 7 (W): C 177.800 177.800 177.579 0.221 RESID 7 (W): CA 59.411 59.411 60.864 -1.453 RESID 7 (W): CB 29.263 29.263 28.721 0.542 RESID 7 (W): H 7.536 7.536 8.432 -0.896 RESID 8 (Q): N 117.821 117.821 116.674 1.147 RESID 8 (Q): HA 3.732 3.732 4.086 -0.354 RESID 8 (Q): C 177.765 177.765 178.344 -0.579 RESID 8 (Q): CA 59.367 59.367 58.989 0.378 RESID 8 (Q): CB 28.094 28.094 27.697 0.397 RESID 8 (Q): H 7.132 7.132 8.850 -1.718 RESID 9 (L): N 118.175 118.175 120.903 -2.728 RESID 9 (L): HA 3.916 3.916 4.216 -0.300 RESID 9 (L): C 178.096 178.096 178.468 -0.372 RESID 9 (L): CA 58.057 58.057 57.684 0.372 RESID 9 (L): CB 41.803 41.803 41.246 0.557 RESID 9 (L): H 7.680 7.680 7.313 0.367 RESID 10 (L): N 118.370 118.370 121.001 -2.631 RESID 10 (L): HA 3.954 3.954 3.829 0.125 RESID 10 (L): C 177.930 177.930 178.782 -0.852 RESID 10 (L): CA 58.215 58.215 58.153 0.062 RESID 10 (L): CB 41.770 41.770 41.602 0.168 RESID 10 (L): H 8.182 8.182 8.280 -0.098 RESID 11 (I): N 117.907 117.907 119.353 -1.446 RESID 11 (I): HA 3.616 3.616 3.474 0.142 RESID 11 (I): C 177.370 177.370 177.847 -0.477 RESID 11 (I): CA 65.245 65.245 65.512 -0.267 RESID 11 (I): CB 37.290 37.290 37.657 -0.367 RESID 11 (I): H 7.676 7.676 7.566 0.110 RESID 12 (I): N 118.851 118.851 120.168 -1.317 RESID 12 (I): HA 3.525 3.525 3.526 -0.001 RESID 12 (I): C 176.908 176.908 177.714 -0.806 RESID 12 (I): CA 65.463 65.463 65.736 -0.273 RESID 12 (I): CB 37.450 37.450 37.568 -0.118 RESID 12 (I): H 7.756 7.756 7.502 0.254 RESID 13 (A): N 121.114 121.114 122.456 -1.342 RESID 13 (A): HA 3.822 3.822 4.007 -0.185 RESID 13 (A): C 178.605 178.605 179.610 -1.005 RESID 13 (A): CA 55.753 55.753 55.353 0.400 RESID 13 (A): CB 17.799 17.799 18.041 -0.242 RESID 13 (A): H 8.367 8.367 8.608 -0.241 RESID 14 (V): N 116.560 116.560 119.400 -2.840 RESID 14 (V): HA 3.418 3.418 3.525 -0.107 RESID 14 (V): C 177.236 177.236 177.964 -0.728 RESID 14 (V): CA 67.304 67.304 66.843 0.461 RESID 14 (V): CB 31.360 31.360 31.789 -0.429 RESID 14 (V): H 8.164 8.164 7.764 0.400 RESID 15 (I): N 119.573 119.573 120.123 -0.550 RESID 15 (I): HA 3.517 3.517 3.657 -0.140 RESID 15 (I): C 177.490 177.490 178.136 -0.646 RESID 15 (I): CA 65.828 65.828 65.608 0.220 RESID 15 (I): CB 37.364 37.364 37.658 -0.294 RESID 15 (I): H 8.045 8.045 7.782 0.263 RESID 16 (V): N 118.777 118.777 120.347 -1.570 RESID 16 (V): HA 3.597 3.597 3.912 -0.315 RESID 16 (V): C 177.993 177.993 178.155 -0.162 RESID 16 (V): CA 67.680 67.680 67.303 0.377 RESID 16 (V): CB 31.240 31.240 31.425 -0.185 RESID 16 (V): H 8.481 8.481 8.371 0.110 RESID 17 (V): N 120.072 120.072 119.851 0.221 RESID 17 (V): HA 3.602 3.602 3.719 -0.117 RESID 17 (V): C 178.199 178.199 178.349 -0.150 RESID 17 (V): CA 67.426 67.426 66.680 0.746 RESID 17 (V): CB 31.187 31.187 31.084 0.103 RESID 17 (V): H 8.329 8.329 8.190 0.139 RESID 18 (L): N 120.167 120.167 118.281 1.886 RESID 18 (L): HA 4.012 4.012 4.228 -0.216 RESID 18 (L): C 178.985 178.985 179.236 -0.251 RESID 18 (L): CA 58.130 58.130 58.342 -0.212 RESID 18 (L): CB 42.045 42.045 41.019 1.026 RESID 18 (L): H 8.413 8.413 7.726 0.687 RESID 19 (L): N 118.603 118.603 119.725 -1.122 RESID 19 (L): HA 3.984 3.984 4.009 -0.025 RESID 19 (L): C 178.510 178.510 178.542 -0.032 RESID 19 (L): CA 57.831 57.831 57.743 0.088 RESID 19 (L): CB 42.406 42.406 41.453 0.953 RESID 19 (L): H 8.420 8.420 8.373 0.047 RESID 20 (F): N 116.154 116.154 116.843 -0.689 RESID 20 (F): HA 4.508 4.508 4.294 0.214 RESID 20 (F): C 178.062 178.062 176.608 1.454 RESID 20 (F): CA 60.202 60.202 60.551 -0.349 RESID 20 (F): CB 40.126 40.126 39.656 0.470 RESID 20 (F): H 8.451 8.451 8.639 -0.188 RESID 21 (G): N 108.705 108.705 104.946 3.759 RESID 21 (G): C 173.997 173.997 174.399 -0.402 RESID 21 (G): CA 46.189 46.189 44.972 1.217 RESID 21 (G): H 8.754 8.754 7.984 0.770 RESID 22 (T): N 111.556 111.556 109.610 1.946 RESID 22 (T): HA 4.080 4.080 3.881 0.199 RESID 22 (T): CA 64.722 64.722 63.210 1.512 RESID 22 (T): CB 69.150 69.150 67.824 1.326 RESID 22 (T): H 8.190 8.190 7.983 0.207 RESID 23 (K): N 121.733 121.733 117.747 3.986 RESID 23 (K): HA 4.175 4.175 4.470 -0.295 RESID 23 (K): C 178.622 178.622 176.760 1.862 RESID 23 (K): CA 58.378 58.378 56.966 1.412 RESID 23 (K): CB 31.639 31.639 33.110 -1.471 RESID 23 (K): H 8.165 8.165 8.498 -0.333 RESID 24 (K): N 118.854 118.854 122.137 -3.283 RESID 24 (K): HA 4.246 4.246 4.401 -0.155 RESID 24 (K): C 177.705 177.705 178.057 -0.352 RESID 24 (K): CA 57.026 57.026 58.247 -1.221 RESID 24 (K): CB 32.471 32.471 32.164 0.306 RESID 24 (K): H 8.144 8.144 8.002 0.142 RESID 25 (L): N 118.583 118.583 119.392 -0.809 RESID 25 (L): HA 4.148 4.148 4.163 -0.015 RESID 25 (L): C 177.815 177.815 179.178 -1.363 RESID 25 (L): CA 56.511 56.511 57.908 -1.397 RESID 25 (L): CB 41.955 41.955 40.805 1.150 RESID 25 (L): H 7.820 7.820 7.984 -0.164 RESID 26 (G): N 106.160 106.160 104.427 1.733 RESID 26 (G): C 175.013 175.013 175.528 -0.515 RESID 26 (G): CA 46.414 46.414 46.647 -0.233 RESID 26 (G): H 8.146 8.146 8.314 -0.168 RESID 27 (S): N 116.361 116.361 115.669 0.692 RESID 27 (S): HA 4.441 4.441 4.430 0.011 RESID 27 (S): C 175.407 175.407 176.138 -0.731 RESID 27 (S): CA 59.665 59.665 60.576 -0.911 RESID 27 (S): CB 63.672 63.672 63.620 0.052 RESID 27 (S): H 8.046 8.046 7.320 0.726 RESID 28 (I): N 121.108 121.108 114.577 6.531 RESID 28 (I): HA 4.090 4.090 4.484 -0.394 RESID 28 (I): C 176.733 176.733 177.362 -0.629 RESID 28 (I): CA 62.883 62.883 62.959 -0.076 RESID 28 (I): CB 38.348 38.348 38.250 0.098 RESID 28 (I): H 7.847 7.847 8.262 -0.415 RESID 29 (G): N 109.304 109.304 108.792 0.512 RESID 29 (G): C 174.534 174.534 176.242 -1.708 RESID 29 (G): CA 46.278 46.278 47.571 -1.293 RESID 29 (G): H 8.329 8.329 8.618 -0.289 RESID 30 (S): N 115.814 115.814 115.870 -0.056 RESID 30 (S): HA 4.301 4.301 4.240 0.061 RESID 30 (S): C 175.445 175.445 176.463 -1.018 RESID 30 (S): CA 60.378 60.378 61.633 -1.254 RESID 30 (S): CB 63.575 63.575 63.091 0.484 RESID 30 (S): H 8.026 8.026 8.005 0.021 RESID 31 (D): N 122.351 122.351 122.312 0.039 RESID 31 (D): HA 4.648 4.648 4.530 0.118 RESID 31 (D): C 177.501 177.501 178.626 -1.125 RESID 31 (D): CA 55.138 55.138 56.888 -1.750 RESID 31 (D): CB 40.847 40.847 40.616 0.231 RESID 31 (D): H 8.261 8.261 7.719 0.542 RESID 32 (L): N 123.303 123.303 120.780 2.523 RESID 32 (L): HA 4.146 4.146 4.111 0.035 RESID 32 (L): C 178.653 178.653 179.199 -0.546 RESID 32 (L): CA 57.539 57.539 57.919 -0.380 RESID 32 (L): CB 42.175 42.175 41.508 0.667 RESID 32 (L): H 8.400 8.400 8.055 0.345 RESID 33 (G): N 107.221 107.221 106.653 0.568 RESID 33 (G): C 175.646 175.646 175.504 0.142 RESID 33 (G): CA 47.342 47.342 47.270 0.072 RESID 33 (G): H 8.582 8.582 8.794 -0.212 RESID 34 (A): N 123.643 123.643 123.606 0.037 RESID 34 (A): HA 4.165 4.165 4.174 -0.009 RESID 34 (A): C 180.302 180.302 179.443 0.859 RESID 34 (A): CA 54.422 54.422 54.770 -0.348 RESID 34 (A): CB 18.645 18.645 18.294 0.351 RESID 34 (A): H 8.012 8.012 7.730 0.282 RESID 35 (S): N 115.942 115.942 115.094 0.848 RESID 35 (S): HA 4.342 4.342 4.231 0.111 RESID 35 (S): C 176.430 176.430 176.934 -0.504 RESID 35 (S): CA 61.552 61.552 61.763 -0.211 RESID 35 (S): CB 63.404 63.404 63.287 0.117 RESID 35 (S): H 8.021 8.021 8.143 -0.122 RESID 36 (I): N 121.829 121.829 122.787 -0.958 RESID 36 (I): HA 3.855 3.855 3.866 -0.011 RESID 36 (I): C 177.310 177.310 177.556 -0.246 RESID 36 (I): CA 64.467 64.467 63.244 1.223 RESID 36 (I): CB 37.790 37.790 37.531 0.259 RESID 36 (I): H 8.170 8.170 8.505 -0.335 RESID 37 (K): N 120.804 120.804 120.954 -0.150 RESID 37 (K): HA 3.998 3.998 3.976 0.022 RESID 37 (K): C 178.932 178.932 179.317 -0.385 RESID 37 (K): CA 59.665 59.665 60.481 -0.816 RESID 37 (K): CB 32.400 32.400 32.153 0.247 RESID 37 (K): H 8.039 8.039 8.029 0.010 RESID 38 (G): N 107.479 107.479 106.484 0.995 RESID 38 (G): C 176.690 176.690 176.129 0.561 RESID 38 (G): CA 46.426 46.426 47.016 -0.590 RESID 38 (G): H 8.145 8.145 8.260 -0.115 RESID 39 (F): N 122.726 122.726 123.379 -0.653 RESID 39 (F): HA 4.389 4.389 4.223 0.166 RESID 39 (F): C 176.506 176.506 177.321 -0.815 RESID 39 (F): CA 60.235 60.235 61.168 -0.933 RESID 39 (F): CB 39.354 39.354 39.387 -0.033 RESID 39 (F): H 8.078 8.078 8.074 0.004 RESID 40 (K): N 119.668 119.668 119.528 0.140 RESID 40 (K): HA 3.925 3.925 3.829 0.096 RESID 40 (K): C 178.275 178.275 179.058 -0.783 RESID 40 (K): CA 58.940 58.940 59.932 -0.992 RESID 40 (K): CB 32.523 32.523 32.389 0.134 RESID 40 (K): H 8.192 8.192 9.027 -0.835 RESID 41 (K): N 120.878 120.878 118.358 2.520 RESID 41 (K): HA 4.109 4.109 3.979 0.130 RESID 41 (K): C 177.740 177.740 178.634 -0.894 RESID 41 (K): CA 58.105 58.105 59.609 -1.504 RESID 41 (K): CB 32.516 32.516 32.322 0.194 RESID 41 (K): H 7.997 7.997 8.323 -0.326 RESID 42 (A): N 122.719 122.719 120.547 2.172 RESID 42 (A): HA 4.213 4.213 4.069 0.144 RESID 42 (A): C 178.450 178.450 178.645 -0.195 RESID 42 (A): CA 53.586 53.586 54.352 -0.766 RESID 42 (A): CB 18.919 18.919 18.658 0.261 RESID 42 (A): H 7.900 7.900 7.366 0.534 RESID 43 (M): N 115.999 115.999 115.592 0.407 RESID 43 (M): HA 4.415 4.415 4.337 0.078 RESID 43 (M): C 176.270 176.270 177.782 -1.512 RESID 43 (M): CA 55.488 55.488 56.316 -0.828 RESID 43 (M): CB 33.279 33.279 33.037 0.242 RESID 43 (M): H 7.757 7.757 7.569 0.188 RESID 44 (S): N 115.396 115.396 116.119 -0.723 RESID 44 (S): HA 4.463 4.463 4.259 0.204 RESID 44 (S): C 173.950 173.950 175.030 -1.080 RESID 44 (S): CA 58.536 58.536 60.892 -2.356 RESID 44 (S): CB 64.380 64.380 63.689 0.691 RESID 44 (S): H 7.821 7.821 8.027 -0.206 RESID 45 (D): N 123.208 123.208 121.688 1.520 RESID 45 (D): HA 4.576 4.576 4.725 -0.149 RESID 45 (D): C 175.990 175.990 175.732 0.258 RESID 45 (D): CA 54.264 54.264 54.267 -0.003 RESID 45 (D): CB 41.410 41.410 41.056 0.354 RESID 45 (D): H 8.293 8.293 7.590 0.703 RESID 46 (D): N 121.430 121.430 121.835 -0.405 RESID 46 (D): HA 4.542 4.542 4.553 -0.011 RESID 46 (D): C 176.060 176.060 176.143 -0.083 RESID 46 (D): CA 54.250 54.250 53.728 0.522 RESID 46 (D): CB 41.500 41.500 40.790 0.710 RESID 46 (D): H 8.239 8.239 8.392 -0.153 RESID 47 (E): N 123.031 123.031 119.206 3.825 RESID 47 (E): HA 4.528 4.528 4.475 0.053 RESID 47 (E): CA 54.651 54.651 54.604 0.047 RESID 47 (E): CB 29.910 29.910 30.404 -0.494 RESID 47 (E): H 8.163 8.163 8.035 0.128 N HA C CA CB H RESID 3 (G): -0.365 ----- -1.913 0.909 ----- 0.277 RESID 4 (I): 1.708 0.387 ----- -2.340 0.779 -0.317 RESID 5 (S): 10.445 0.174 1.220 -0.441 1.454 0.852 RESID 6 (I): -0.132 -0.414 -0.056 0.207 -1.505 0.557 RESID 7 (W): -2.033 -0.013 0.221 -1.453 0.542 -0.896 RESID 8 (Q): 1.147 -0.354 -0.579 0.378 0.397 -1.718 RESID 9 (L): -2.728 -0.300 -0.372 0.372 0.557 0.367 RESID 10 (L): -2.631 0.125 -0.852 0.062 0.168 -0.098 RESID 11 (I): -1.446 0.142 -0.477 -0.267 -0.367 0.110 RESID 12 (I): -1.317 -0.001 -0.806 -0.273 -0.118 0.254 RESID 13 (A): -1.342 -0.185 -1.005 0.400 -0.242 -0.241 RESID 14 (V): -2.840 -0.107 -0.728 0.461 -0.429 0.400 RESID 15 (I): -0.550 -0.140 -0.646 0.220 -0.294 0.263 RESID 16 (V): -1.570 -0.315 -0.162 0.377 -0.185 0.110 RESID 17 (V): 0.221 -0.117 -0.150 0.746 0.103 0.139 RESID 18 (L): 1.886 -0.216 -0.251 -0.212 1.026 0.687 RESID 19 (L): -1.122 -0.025 -0.032 0.088 0.953 0.047 RESID 20 (F): -0.689 0.214 1.454 -0.349 0.470 -0.188 RESID 21 (G): 3.759 ----- -0.402 1.217 ----- 0.770 RESID 22 (T): 1.946 0.199 ----- 1.512 1.326 0.207 RESID 23 (K): 3.986 -0.295 1.862 1.412 -1.471 -0.333 RESID 24 (K): -3.283 -0.155 -0.352 -1.221 0.306 0.142 RESID 25 (L): -0.809 -0.015 -1.363 -1.397 1.150 -0.164 RESID 26 (G): 1.733 ----- -0.515 -0.233 ----- -0.168 RESID 27 (S): 0.692 0.011 -0.731 -0.911 0.052 0.726 RESID 28 (I): 6.531 -0.394 -0.629 -0.076 0.098 -0.415 RESID 29 (G): 0.512 ----- -1.708 -1.293 ----- -0.289 RESID 30 (S): -0.056 0.061 -1.018 -1.254 0.484 0.021 RESID 31 (D): 0.039 0.118 -1.125 -1.750 0.231 0.542 RESID 32 (L): 2.523 0.035 -0.546 -0.380 0.667 0.345 RESID 33 (G): 0.568 ----- 0.142 0.072 ----- -0.212 RESID 34 (A): 0.037 -0.009 0.859 -0.348 0.351 0.282 RESID 35 (S): 0.848 0.111 -0.504 -0.211 0.117 -0.122 RESID 36 (I): -0.958 -0.011 -0.246 1.223 0.259 -0.335 RESID 37 (K): -0.150 0.022 -0.385 -0.816 0.247 0.010 RESID 38 (G): 0.995 ----- 0.561 -0.590 ----- -0.115 RESID 39 (F): -0.653 0.166 -0.815 -0.933 -0.033 0.004 RESID 40 (K): 0.140 0.096 -0.783 -0.992 0.134 -0.835 RESID 41 (K): 2.520 0.130 -0.894 -1.504 0.194 -0.326 RESID 42 (A): 2.172 0.144 -0.195 -0.766 0.261 0.534 RESID 43 (M): 0.407 0.078 -1.512 -0.828 0.242 0.188 RESID 44 (S): -0.723 0.204 -1.080 -2.356 0.691 -0.206 RESID 45 (D): 1.520 -0.149 0.258 -0.003 0.354 0.703 RESID 46 (D): -0.405 -0.011 -0.083 0.522 0.710 -0.153 RESID 47 (E): 3.825 0.053 ----- 0.047 -0.494 0.128 DATA CS_STAT_INFO N RMS: 2.499 ppm Count: 46 Average Difference: -0.569 +/- 2.461 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 53 Average Difference: 0.003 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 0.850 ppm Count: 43 Average Difference: 0.387 +/- 0.766 ppm DATA CS_STAT_INFO CA RMS: 0.955 ppm Count: 46 Average Difference: 0.259 +/- 0.930 ppm DATA CS_STAT_INFO CB RMS: 0.648 ppm Count: 39 Average Difference: -0.236 +/- 0.611 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 46 Average Difference: -0.046 +/- 0.478 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.485 109.485 107.868 1.617 RESID 2 (G): C 174.370 174.370 174.867 -0.497 RESID 2 (G): CA 46.411 46.411 45.835 0.576 RESID 2 (G): H 8.713 8.713 7.979 0.734 RESID 3 (G): N 108.308 108.308 112.165 -3.857 RESID 3 (G): C 173.840 173.840 175.159 -1.319 RESID 3 (G): CA 45.276 45.276 44.590 0.687 RESID 3 (G): H 8.326 8.326 8.386 -0.060 RESID 4 (I): N 120.682 120.682 118.673 2.009 RESID 4 (I): HA 4.330 4.330 4.156 0.174 RESID 4 (I): CA 60.610 60.610 62.950 -2.340 RESID 4 (I): CB 39.100 39.100 37.486 1.614 RESID 4 (I): H 7.605 7.605 8.089 -0.484 RESID 5 (S): N 121.157 121.157 110.162 10.995 RESID 5 (S): HA 4.676 4.676 4.617 0.059 RESID 5 (S): C 175.720 175.720 174.587 1.133 RESID 5 (S): CA 57.000 57.000 57.714 -0.714 RESID 5 (S): CB 65.760 65.760 64.048 1.712 RESID 5 (S): H 8.167 8.167 7.484 0.683 RESID 6 (I): N 123.227 123.227 124.074 -0.847 RESID 6 (I): HA 3.771 3.771 4.083 -0.312 RESID 6 (I): C 176.660 176.660 178.141 -1.481 RESID 6 (I): CA 63.890 63.890 63.590 0.299 RESID 6 (I): CB 37.173 37.173 37.662 -0.489 RESID 6 (I): H 9.080 9.080 8.696 0.384 RESID 7 (W): N 119.286 119.286 121.383 -2.097 RESID 7 (W): HA 4.365 4.365 4.434 -0.069 RESID 7 (W): C 177.800 177.800 177.781 0.019 RESID 7 (W): CA 59.411 59.411 60.716 -1.305 RESID 7 (W): CB 29.263 29.263 29.020 0.243 RESID 7 (W): H 7.536 7.536 8.334 -0.798 RESID 8 (Q): N 117.821 117.821 117.159 0.662 RESID 8 (Q): HA 3.732 3.732 3.780 -0.048 RESID 8 (Q): C 177.765 177.765 178.347 -0.582 RESID 8 (Q): CA 59.367 59.367 58.669 0.699 RESID 8 (Q): CB 28.094 28.094 27.958 0.136 RESID 8 (Q): H 7.132 7.132 8.472 -1.340 RESID 9 (L): N 118.175 118.175 120.088 -1.913 RESID 9 (L): HA 3.916 3.916 4.045 -0.129 RESID 9 (L): C 178.096 178.096 178.328 -0.232 RESID 9 (L): CA 58.057 58.057 58.053 0.004 RESID 9 (L): CB 41.803 41.803 41.053 0.750 RESID 9 (L): H 7.680 7.680 7.935 -0.255 RESID 10 (L): N 118.370 118.370 120.474 -2.104 RESID 10 (L): HA 3.954 3.954 3.799 0.155 RESID 10 (L): C 177.930 177.930 179.013 -1.083 RESID 10 (L): CA 58.215 58.215 58.148 0.067 RESID 10 (L): CB 41.770 41.770 41.466 0.304 RESID 10 (L): H 8.182 8.182 7.642 0.540 RESID 11 (I): N 117.907 117.907 119.330 -1.423 RESID 11 (I): HA 3.616 3.616 3.403 0.213 RESID 11 (I): C 177.370 177.370 177.801 -0.431 RESID 11 (I): CA 65.245 65.245 65.672 -0.427 RESID 11 (I): CB 37.290 37.290 37.658 -0.368 RESID 11 (I): H 7.676 7.676 7.088 0.588 RESID 12 (I): N 118.851 118.851 120.098 -1.247 RESID 12 (I): HA 3.525 3.525 3.525 -0.000 RESID 12 (I): C 176.908 176.908 177.791 -0.883 RESID 12 (I): CA 65.463 65.463 65.552 -0.089 RESID 12 (I): CB 37.450 37.450 37.596 -0.146 RESID 12 (I): H 7.756 7.756 7.598 0.158 RESID 13 (A): N 121.114 121.114 122.466 -1.352 RESID 13 (A): HA 3.822 3.822 4.007 -0.185 RESID 13 (A): C 178.605 178.605 179.730 -1.125 RESID 13 (A): CA 55.753 55.753 55.413 0.341 RESID 13 (A): CB 17.799 17.799 18.128 -0.329 RESID 13 (A): H 8.367 8.367 8.728 -0.361 RESID 14 (V): N 116.560 116.560 119.481 -2.921 RESID 14 (V): HA 3.418 3.418 3.656 -0.238 RESID 14 (V): C 177.236 177.236 177.959 -0.723 RESID 14 (V): CA 67.304 67.304 66.913 0.391 RESID 14 (V): CB 31.360 31.360 31.351 0.009 RESID 14 (V): H 8.164 8.164 7.922 0.242 RESID 15 (I): N 119.573 119.573 117.316 2.257 RESID 15 (I): HA 3.517 3.517 3.773 -0.256 RESID 15 (I): C 177.490 177.490 177.968 -0.478 RESID 15 (I): CA 65.828 65.828 65.269 0.559 RESID 15 (I): CB 37.364 37.364 37.302 0.062 RESID 15 (I): H 8.045 8.045 7.782 0.263 RESID 16 (V): N 118.777 118.777 121.015 -2.238 RESID 16 (V): HA 3.597 3.597 3.878 -0.281 RESID 16 (V): C 177.993 177.993 178.568 -0.575 RESID 16 (V): CA 67.680 67.680 66.991 0.689 RESID 16 (V): CB 31.240 31.240 31.123 0.117 RESID 16 (V): H 8.481 8.481 8.124 0.357 RESID 17 (V): N 120.072 120.072 119.791 0.281 RESID 17 (V): HA 3.602 3.602 3.622 -0.020 RESID 17 (V): C 178.199 178.199 178.153 0.046 RESID 17 (V): CA 67.426 67.426 66.927 0.499 RESID 17 (V): CB 31.187 31.187 31.718 -0.531 RESID 17 (V): H 8.329 8.329 8.169 0.160 RESID 18 (L): N 120.167 120.167 118.672 1.495 RESID 18 (L): HA 4.012 4.012 4.106 -0.094 RESID 18 (L): C 178.985 178.985 178.946 0.039 RESID 18 (L): CA 58.130 58.130 58.226 -0.096 RESID 18 (L): CB 42.045 42.045 41.083 0.962 RESID 18 (L): H 8.413 8.413 7.762 0.651 RESID 19 (L): N 118.603 118.603 117.692 0.911 RESID 19 (L): HA 3.984 3.984 4.096 -0.112 RESID 19 (L): C 178.510 178.510 178.544 -0.034 RESID 19 (L): CA 57.831 57.831 57.795 0.036 RESID 19 (L): CB 42.406 42.406 41.644 0.762 RESID 19 (L): H 8.420 8.420 8.200 0.220 RESID 20 (F): N 116.154 116.154 117.887 -1.733 RESID 20 (F): HA 4.508 4.508 4.289 0.219 RESID 20 (F): C 178.062 178.062 176.684 1.378 RESID 20 (F): CA 60.202 60.202 60.502 -0.300 RESID 20 (F): CB 40.126 40.126 39.655 0.471 RESID 20 (F): H 8.451 8.451 8.338 0.113 RESID 21 (G): N 108.705 108.705 104.085 4.620 RESID 21 (G): C 173.997 173.997 174.613 -0.616 RESID 21 (G): CA 46.189 46.189 45.004 1.185 RESID 21 (G): H 8.754 8.754 8.278 0.476 RESID 22 (T): N 111.556 111.556 110.767 0.789 RESID 22 (T): HA 4.080 4.080 3.947 0.133 RESID 22 (T): CA 64.722 64.722 63.785 0.937 RESID 22 (T): CB 69.150 69.150 67.597 1.553 RESID 22 (T): H 8.190 8.190 7.981 0.209 RESID 23 (K): N 121.733 121.733 118.651 3.082 RESID 23 (K): HA 4.175 4.175 4.435 -0.260 RESID 23 (K): C 178.622 178.622 176.841 1.781 RESID 23 (K): CA 58.378 58.378 57.210 1.168 RESID 23 (K): CB 31.639 31.639 32.750 -1.111 RESID 23 (K): H 8.165 8.165 8.366 -0.201 RESID 24 (K): N 118.854 118.854 122.120 -3.266 RESID 24 (K): HA 4.246 4.246 4.374 -0.128 RESID 24 (K): C 177.705 177.705 178.105 -0.400 RESID 24 (K): CA 57.026 57.026 58.378 -1.352 RESID 24 (K): CB 32.471 32.471 32.119 0.352 RESID 24 (K): H 8.144 8.144 7.961 0.183 RESID 25 (L): N 118.583 118.583 119.302 -0.719 RESID 25 (L): HA 4.148 4.148 4.137 0.011 RESID 25 (L): C 177.815 177.815 179.212 -1.397 RESID 25 (L): CA 56.511 56.511 57.986 -1.475 RESID 25 (L): CB 41.955 41.955 40.785 1.170 RESID 25 (L): H 7.820 7.820 8.011 -0.191 RESID 26 (G): N 106.160 106.160 104.320 1.840 RESID 26 (G): C 175.013 175.013 175.572 -0.559 RESID 26 (G): CA 46.414 46.414 46.810 -0.396 RESID 26 (G): H 8.146 8.146 8.376 -0.230 RESID 27 (S): N 116.361 116.361 115.733 0.628 RESID 27 (S): HA 4.441 4.441 4.482 -0.041 RESID 27 (S): C 175.407 175.407 176.149 -0.742 RESID 27 (S): CA 59.665 59.665 60.183 -0.518 RESID 27 (S): CB 63.672 63.672 63.991 -0.319 RESID 27 (S): H 8.046 8.046 7.566 0.480 RESID 28 (I): N 121.108 121.108 114.730 6.378 RESID 28 (I): HA 4.090 4.090 4.492 -0.402 RESID 28 (I): C 176.733 176.733 177.437 -0.704 RESID 28 (I): CA 62.883 62.883 62.974 -0.091 RESID 28 (I): CB 38.348 38.348 38.048 0.300 RESID 28 (I): H 7.847 7.847 8.419 -0.572 RESID 29 (G): N 109.304 109.304 108.815 0.489 RESID 29 (G): C 174.534 174.534 176.327 -1.793 RESID 29 (G): CA 46.278 46.278 47.628 -1.350 RESID 29 (G): H 8.329 8.329 8.588 -0.259 RESID 30 (S): N 115.814 115.814 116.028 -0.214 RESID 30 (S): HA 4.301 4.301 4.262 0.039 RESID 30 (S): C 175.445 175.445 176.478 -1.033 RESID 30 (S): CA 60.378 60.378 61.365 -0.987 RESID 30 (S): CB 63.575 63.575 62.852 0.723 RESID 30 (S): H 8.026 8.026 8.015 0.011 RESID 31 (D): N 122.351 122.351 122.512 -0.161 RESID 31 (D): HA 4.648 4.648 4.470 0.178 RESID 31 (D): C 177.501 177.501 178.717 -1.216 RESID 31 (D): CA 55.138 55.138 57.044 -1.906 RESID 31 (D): CB 40.847 40.847 40.495 0.352 RESID 31 (D): H 8.261 8.261 7.715 0.546 RESID 32 (L): N 123.303 123.303 120.675 2.628 RESID 32 (L): HA 4.146 4.146 4.074 0.072 RESID 32 (L): C 178.653 178.653 179.268 -0.615 RESID 32 (L): CA 57.539 57.539 58.026 -0.487 RESID 32 (L): CB 42.175 42.175 41.479 0.696 RESID 32 (L): H 8.400 8.400 7.877 0.523 RESID 33 (G): N 107.221 107.221 106.730 0.491 RESID 33 (G): C 175.646 175.646 175.562 0.084 RESID 33 (G): CA 47.342 47.342 47.225 0.117 RESID 33 (G): H 8.582 8.582 8.778 -0.196 RESID 34 (A): N 123.643 123.643 123.804 -0.161 RESID 34 (A): HA 4.165 4.165 4.207 -0.042 RESID 34 (A): C 180.302 180.302 179.552 0.750 RESID 34 (A): CA 54.422 54.422 54.767 -0.345 RESID 34 (A): CB 18.645 18.645 18.324 0.321 RESID 34 (A): H 8.012 8.012 8.010 0.002 RESID 35 (S): N 115.942 115.942 115.223 0.719 RESID 35 (S): HA 4.342 4.342 4.260 0.082 RESID 35 (S): C 176.430 176.430 176.919 -0.489 RESID 35 (S): CA 61.552 61.552 61.799 -0.247 RESID 35 (S): CB 63.404 63.404 63.165 0.239 RESID 35 (S): H 8.021 8.021 8.365 -0.344 RESID 36 (I): N 121.829 121.829 122.558 -0.729 RESID 36 (I): HA 3.855 3.855 3.901 -0.046 RESID 36 (I): C 177.310 177.310 177.196 0.114 RESID 36 (I): CA 64.467 64.467 63.291 1.175 RESID 36 (I): CB 37.790 37.790 37.675 0.116 RESID 36 (I): H 8.170 8.170 8.391 -0.221 RESID 37 (K): N 120.804 120.804 121.281 -0.477 RESID 37 (K): HA 3.998 3.998 4.037 -0.039 RESID 37 (K): C 178.932 178.932 179.184 -0.252 RESID 37 (K): CA 59.665 59.665 60.156 -0.491 RESID 37 (K): CB 32.400 32.400 31.777 0.623 RESID 37 (K): H 8.039 8.039 8.038 0.001 RESID 38 (G): N 107.479 107.479 107.412 0.067 RESID 38 (G): C 176.690 176.690 176.101 0.589 RESID 38 (G): CA 46.426 46.426 46.867 -0.441 RESID 38 (G): H 8.145 8.145 8.233 -0.088 RESID 39 (F): N 122.726 122.726 123.018 -0.292 RESID 39 (F): HA 4.389 4.389 4.176 0.213 RESID 39 (F): C 176.506 176.506 176.850 -0.344 RESID 39 (F): CA 60.235 60.235 61.009 -0.774 RESID 39 (F): CB 39.354 39.354 39.325 0.029 RESID 39 (F): H 8.078 8.078 8.063 0.015 RESID 40 (K): N 119.668 119.668 118.597 1.071 RESID 40 (K): HA 3.925 3.925 3.957 -0.032 RESID 40 (K): C 178.275 178.275 178.407 -0.132 RESID 40 (K): CA 58.940 58.940 58.478 0.462 RESID 40 (K): CB 32.523 32.523 32.022 0.501 RESID 40 (K): H 8.192 8.192 8.760 -0.568 RESID 41 (K): N 120.878 120.878 118.317 2.561 RESID 41 (K): HA 4.109 4.109 4.082 0.027 RESID 41 (K): C 177.740 177.740 178.342 -0.602 RESID 41 (K): CA 58.105 58.105 58.327 -0.222 RESID 41 (K): CB 32.516 32.516 32.603 -0.087 RESID 41 (K): H 7.997 7.997 8.020 -0.023 RESID 42 (A): N 122.719 122.719 121.812 0.907 RESID 42 (A): HA 4.213 4.213 4.041 0.172 RESID 42 (A): C 178.450 178.450 178.611 -0.161 RESID 42 (A): CA 53.586 53.586 54.567 -0.981 RESID 42 (A): CB 18.919 18.919 18.719 0.200 RESID 42 (A): H 7.900 7.900 7.740 0.160 RESID 43 (M): N 115.999 115.999 113.591 2.408 RESID 43 (M): HA 4.415 4.415 4.508 -0.093 RESID 43 (M): C 176.270 176.270 176.210 0.060 RESID 43 (M): CA 55.488 55.488 55.295 0.193 RESID 43 (M): CB 33.279 33.279 34.107 -0.828 RESID 43 (M): H 7.757 7.757 7.151 0.606 RESID 44 (S): N 115.396 115.396 115.993 -0.597 RESID 44 (S): HA 4.463 4.463 4.206 0.257 RESID 44 (S): C 173.950 173.950 172.952 0.998 RESID 44 (S): CA 58.536 58.536 59.341 -0.805 RESID 44 (S): CB 64.380 64.380 63.838 0.542 RESID 44 (S): H 7.821 7.821 7.698 0.123 RESID 45 (D): N 123.208 123.208 123.699 -0.491 RESID 45 (D): HA 4.576 4.576 4.696 -0.120 RESID 45 (D): C 175.990 175.990 176.188 -0.198 RESID 45 (D): CA 54.264 54.264 54.126 0.138 RESID 45 (D): CB 41.410 41.410 41.494 -0.084 RESID 45 (D): H 8.293 8.293 8.311 -0.018 RESID 46 (D): N 121.430 121.430 122.589 -1.159 RESID 46 (D): HA 4.542 4.542 4.486 0.056 RESID 46 (D): C 176.060 176.060 175.806 0.254 RESID 46 (D): CA 54.250 54.250 53.523 0.727 RESID 46 (D): CB 41.500 41.500 40.726 0.774 RESID 46 (D): H 8.239 8.239 8.325 -0.086 RESID 47 (E): N 123.031 123.031 119.776 3.255 RESID 47 (E): HA 4.528 4.528 4.202 0.326 RESID 47 (E): CA 54.651 54.651 55.988 -1.337 RESID 47 (E): CB 29.910 29.910 29.446 0.464 RESID 47 (E): H 8.163 8.163 8.281 -0.118 N HA C CA CB H RESID 3 (G): -3.857 ----- -1.319 0.687 ----- -0.060 RESID 4 (I): 2.009 0.174 ----- -2.340 1.614 -0.484 RESID 5 (S): 10.995 0.059 1.133 -0.714 1.712 0.683 RESID 6 (I): -0.847 -0.312 -1.481 0.299 -0.489 0.384 RESID 7 (W): -2.097 -0.069 0.019 -1.305 0.243 -0.798 RESID 8 (Q): 0.662 -0.048 -0.582 0.699 0.136 -1.340 RESID 9 (L): -1.913 -0.129 -0.232 0.004 0.750 -0.255 RESID 10 (L): -2.104 0.155 -1.083 0.067 0.304 0.540 RESID 11 (I): -1.423 0.213 -0.431 -0.427 -0.368 0.588 RESID 12 (I): -1.247 -0.000 -0.883 -0.089 -0.146 0.158 RESID 13 (A): -1.352 -0.185 -1.125 0.341 -0.329 -0.361 RESID 14 (V): -2.921 -0.238 -0.723 0.391 0.009 0.242 RESID 15 (I): 2.257 -0.256 -0.478 0.559 0.062 0.263 RESID 16 (V): -2.238 -0.281 -0.575 0.689 0.117 0.357 RESID 17 (V): 0.281 -0.020 0.046 0.499 -0.531 0.160 RESID 18 (L): 1.495 -0.094 0.039 -0.096 0.962 0.651 RESID 19 (L): 0.911 -0.112 -0.034 0.036 0.762 0.220 RESID 20 (F): -1.733 0.219 1.378 -0.300 0.471 0.113 RESID 21 (G): 4.620 ----- -0.616 1.185 ----- 0.476 RESID 22 (T): 0.789 0.133 ----- 0.937 1.553 0.209 RESID 23 (K): 3.082 -0.260 1.781 1.168 -1.111 -0.201 RESID 24 (K): -3.266 -0.128 -0.400 -1.352 0.352 0.183 RESID 25 (L): -0.719 0.011 -1.397 -1.475 1.170 -0.191 RESID 26 (G): 1.840 ----- -0.559 -0.396 ----- -0.230 RESID 27 (S): 0.628 -0.041 -0.742 -0.518 -0.319 0.480 RESID 28 (I): 6.378 -0.402 -0.704 -0.091 0.300 -0.572 RESID 29 (G): 0.489 ----- -1.793 -1.350 ----- -0.259 RESID 30 (S): -0.214 0.039 -1.033 -0.987 0.723 0.011 RESID 31 (D): -0.161 0.178 -1.216 -1.906 0.352 0.546 RESID 32 (L): 2.628 0.072 -0.615 -0.487 0.696 0.523 RESID 33 (G): 0.491 ----- 0.084 0.117 ----- -0.196 RESID 34 (A): -0.161 -0.042 0.750 -0.345 0.321 0.002 RESID 35 (S): 0.719 0.082 -0.489 -0.247 0.239 -0.344 RESID 36 (I): -0.729 -0.046 0.114 1.175 0.116 -0.221 RESID 37 (K): -0.477 -0.039 -0.252 -0.491 0.623 0.001 RESID 38 (G): 0.067 ----- 0.589 -0.441 ----- -0.088 RESID 39 (F): -0.292 0.213 -0.344 -0.774 0.029 0.015 RESID 40 (K): 1.071 -0.032 -0.132 0.462 0.501 -0.568 RESID 41 (K): 2.561 0.027 -0.602 -0.222 -0.087 -0.023 RESID 42 (A): 0.907 0.172 -0.161 -0.981 0.200 0.160 RESID 43 (M): 2.408 -0.093 0.060 0.193 -0.828 0.606 RESID 44 (S): -0.597 0.257 0.998 -0.805 0.542 0.123 RESID 45 (D): -0.491 -0.120 -0.198 0.138 -0.084 -0.018 RESID 46 (D): -1.159 0.056 0.254 0.727 0.774 -0.086 RESID 47 (E): 3.255 0.326 ----- -1.337 0.464 -0.118 DATA CS_STAT_INFO N RMS: 2.592 ppm Count: 46 Average Difference: -0.482 +/- 2.575 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 53 Average Difference: -0.023 +/- 0.184 ppm DATA CS_STAT_INFO C RMS: 0.811 ppm Count: 43 Average Difference: 0.313 +/- 0.757 ppm DATA CS_STAT_INFO CA RMS: 0.838 ppm Count: 46 Average Difference: 0.185 +/- 0.826 ppm DATA CS_STAT_INFO CB RMS: 0.678 ppm Count: 39 Average Difference: -0.303 +/- 0.614 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 46 Average Difference: -0.044 +/- 0.421 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.485 109.485 109.860 -0.375 RESID 2 (G): C 174.370 174.370 174.557 -0.187 RESID 2 (G): CA 46.411 46.411 45.502 0.909 RESID 2 (G): H 8.713 8.713 8.505 0.208 RESID 3 (G): N 108.308 108.308 108.131 0.177 RESID 3 (G): C 173.840 173.840 173.658 0.182 RESID 3 (G): CA 45.276 45.276 44.705 0.571 RESID 3 (G): H 8.326 8.326 7.707 0.619 RESID 4 (I): N 120.682 120.682 121.099 -0.417 RESID 4 (I): HA 4.330 4.330 3.833 0.497 RESID 4 (I): CA 60.610 60.610 63.378 -2.768 RESID 4 (I): CB 39.100 39.100 38.045 1.054 RESID 4 (I): H 7.605 7.605 7.675 -0.070 RESID 5 (S): N 121.157 121.157 122.693 -1.536 RESID 5 (S): HA 4.676 4.676 4.482 0.194 RESID 5 (S): C 175.720 175.720 174.069 1.651 RESID 5 (S): CA 57.000 57.000 58.480 -1.480 RESID 5 (S): CB 65.760 65.760 64.427 1.333 RESID 5 (S): H 8.167 8.167 8.135 0.032 RESID 6 (I): N 123.227 123.227 119.712 3.515 RESID 6 (I): HA 3.771 3.771 4.245 -0.474 RESID 6 (I): C 176.660 176.660 176.949 -0.289 RESID 6 (I): CA 63.890 63.890 62.054 1.836 RESID 6 (I): CB 37.173 37.173 39.237 -2.064 RESID 6 (I): H 9.080 9.080 8.416 0.664 RESID 7 (W): N 119.286 119.286 120.820 -1.534 RESID 7 (W): HA 4.365 4.365 4.199 0.166 RESID 7 (W): C 177.800 177.800 178.038 -0.238 RESID 7 (W): CA 59.411 59.411 61.817 -2.406 RESID 7 (W): CB 29.263 29.263 28.841 0.422 RESID 7 (W): H 7.536 7.536 8.353 -0.817 RESID 8 (Q): N 117.821 117.821 117.840 -0.019 RESID 8 (Q): HA 3.732 3.732 4.098 -0.366 RESID 8 (Q): C 177.765 177.765 177.789 -0.024 RESID 8 (Q): CA 59.367 59.367 58.677 0.690 RESID 8 (Q): CB 28.094 28.094 27.243 0.851 RESID 8 (Q): H 7.132 7.132 8.762 -1.630 RESID 9 (L): N 118.175 118.175 120.802 -2.627 RESID 9 (L): HA 3.916 3.916 4.077 -0.161 RESID 9 (L): C 178.096 178.096 179.441 -1.345 RESID 9 (L): CA 58.057 58.057 57.288 0.770 RESID 9 (L): CB 41.803 41.803 41.458 0.346 RESID 9 (L): H 7.680 7.680 7.652 0.028 RESID 10 (L): N 118.370 118.370 120.548 -2.178 RESID 10 (L): HA 3.954 3.954 3.884 0.070 RESID 10 (L): C 177.930 177.930 179.249 -1.319 RESID 10 (L): CA 58.215 58.215 58.247 -0.032 RESID 10 (L): CB 41.770 41.770 41.684 0.085 RESID 10 (L): H 8.182 8.182 8.237 -0.055 RESID 11 (I): N 117.907 117.907 119.736 -1.829 RESID 11 (I): HA 3.616 3.616 3.766 -0.150 RESID 11 (I): C 177.370 177.370 178.161 -0.791 RESID 11 (I): CA 65.245 65.245 65.605 -0.360 RESID 11 (I): CB 37.290 37.290 37.776 -0.486 RESID 11 (I): H 7.676 7.676 7.641 0.035 RESID 12 (I): N 118.851 118.851 120.787 -1.936 RESID 12 (I): HA 3.525 3.525 3.716 -0.191 RESID 12 (I): C 176.908 176.908 177.920 -1.012 RESID 12 (I): CA 65.463 65.463 63.847 1.615 RESID 12 (I): CB 37.450 37.450 37.046 0.404 RESID 12 (I): H 7.756 7.756 8.218 -0.462 RESID 13 (A): N 121.114 121.114 122.343 -1.229 RESID 13 (A): HA 3.822 3.822 4.095 -0.273 RESID 13 (A): C 178.605 178.605 179.957 -1.352 RESID 13 (A): CA 55.753 55.753 55.447 0.306 RESID 13 (A): CB 17.799 17.799 18.130 -0.331 RESID 13 (A): H 8.367 8.367 8.853 -0.486 RESID 14 (V): N 116.560 116.560 119.807 -3.247 RESID 14 (V): HA 3.418 3.418 3.725 -0.307 RESID 14 (V): C 177.236 177.236 178.142 -0.906 RESID 14 (V): CA 67.304 67.304 66.421 0.883 RESID 14 (V): CB 31.360 31.360 31.530 -0.170 RESID 14 (V): H 8.164 8.164 8.193 -0.029 RESID 15 (I): N 119.573 119.573 120.292 -0.719 RESID 15 (I): HA 3.517 3.517 3.808 -0.291 RESID 15 (I): C 177.490 177.490 178.284 -0.794 RESID 15 (I): CA 65.828 65.828 64.227 1.601 RESID 15 (I): CB 37.364 37.364 37.207 0.157 RESID 15 (I): H 8.045 8.045 7.886 0.159 RESID 16 (V): N 118.777 118.777 120.135 -1.358 RESID 16 (V): HA 3.597 3.597 3.898 -0.301 RESID 16 (V): C 177.993 177.993 178.239 -0.246 RESID 16 (V): CA 67.680 67.680 67.468 0.212 RESID 16 (V): CB 31.240 31.240 31.728 -0.488 RESID 16 (V): H 8.481 8.481 8.166 0.315 RESID 17 (V): N 120.072 120.072 119.838 0.234 RESID 17 (V): HA 3.602 3.602 3.651 -0.049 RESID 17 (V): C 178.199 178.199 178.009 0.190 RESID 17 (V): CA 67.426 67.426 66.901 0.525 RESID 17 (V): CB 31.187 31.187 31.696 -0.509 RESID 17 (V): H 8.329 8.329 8.076 0.253 RESID 18 (L): N 120.167 120.167 118.290 1.877 RESID 18 (L): HA 4.012 4.012 4.183 -0.171 RESID 18 (L): C 178.985 178.985 178.963 0.022 RESID 18 (L): CA 58.130 58.130 58.348 -0.218 RESID 18 (L): CB 42.045 42.045 41.146 0.899 RESID 18 (L): H 8.413 8.413 7.837 0.576 RESID 19 (L): N 118.603 118.603 119.799 -1.196 RESID 19 (L): HA 3.984 3.984 4.018 -0.034 RESID 19 (L): C 178.510 178.510 178.549 -0.039 RESID 19 (L): CA 57.831 57.831 57.769 0.062 RESID 19 (L): CB 42.406 42.406 41.469 0.937 RESID 19 (L): H 8.420 8.420 8.400 0.020 RESID 20 (F): N 116.154 116.154 118.163 -2.009 RESID 20 (F): HA 4.508 4.508 4.376 0.132 RESID 20 (F): C 178.062 178.062 176.503 1.559 RESID 20 (F): CA 60.202 60.202 60.165 0.037 RESID 20 (F): CB 40.126 40.126 39.636 0.490 RESID 20 (F): H 8.451 8.451 8.781 -0.330 RESID 21 (G): N 108.705 108.705 104.677 4.028 RESID 21 (G): C 173.997 173.997 173.969 0.028 RESID 21 (G): CA 46.189 46.189 45.166 1.023 RESID 21 (G): H 8.754 8.754 7.927 0.827 RESID 22 (T): N 111.556 111.556 109.735 1.821 RESID 22 (T): HA 4.080 4.080 3.926 0.154 RESID 22 (T): CA 64.722 64.722 63.163 1.559 RESID 22 (T): CB 69.150 69.150 67.811 1.339 RESID 22 (T): H 8.190 8.190 7.884 0.306 RESID 23 (K): N 121.733 121.733 117.849 3.884 RESID 23 (K): HA 4.175 4.175 4.467 -0.292 RESID 23 (K): C 178.622 178.622 176.810 1.812 RESID 23 (K): CA 58.378 58.378 57.032 1.346 RESID 23 (K): CB 31.639 31.639 33.079 -1.440 RESID 23 (K): H 8.165 8.165 8.500 -0.335 RESID 24 (K): N 118.854 118.854 122.143 -3.289 RESID 24 (K): HA 4.246 4.246 4.390 -0.144 RESID 24 (K): C 177.705 177.705 178.093 -0.388 RESID 24 (K): CA 57.026 57.026 58.278 -1.252 RESID 24 (K): CB 32.471 32.471 32.133 0.338 RESID 24 (K): H 8.144 8.144 7.994 0.150 RESID 25 (L): N 118.583 118.583 119.347 -0.764 RESID 25 (L): HA 4.148 4.148 4.157 -0.009 RESID 25 (L): C 177.815 177.815 179.186 -1.371 RESID 25 (L): CA 56.511 56.511 57.944 -1.433 RESID 25 (L): CB 41.955 41.955 40.799 1.156 RESID 25 (L): H 7.820 7.820 7.992 -0.172 RESID 26 (G): N 106.160 106.160 104.507 1.653 RESID 26 (G): C 175.013 175.013 175.476 -0.463 RESID 26 (G): CA 46.414 46.414 46.610 -0.196 RESID 26 (G): H 8.146 8.146 8.322 -0.176 RESID 27 (S): N 116.361 116.361 115.626 0.735 RESID 27 (S): HA 4.441 4.441 4.413 0.028 RESID 27 (S): C 175.407 175.407 176.142 -0.735 RESID 27 (S): CA 59.665 59.665 60.394 -0.729 RESID 27 (S): CB 63.672 63.672 63.589 0.083 RESID 27 (S): H 8.046 8.046 7.303 0.743 RESID 28 (I): N 121.108 121.108 114.624 6.484 RESID 28 (I): HA 4.090 4.090 4.475 -0.385 RESID 28 (I): C 176.733 176.733 177.375 -0.642 RESID 28 (I): CA 62.883 62.883 62.883 0.000 RESID 28 (I): CB 38.348 38.348 38.400 -0.052 RESID 28 (I): H 7.847 7.847 8.310 -0.463 RESID 29 (G): N 109.304 109.304 108.731 0.573 RESID 29 (G): C 174.534 174.534 176.088 -1.554 RESID 29 (G): CA 46.278 46.278 47.571 -1.293 RESID 29 (G): H 8.329 8.329 8.601 -0.272 RESID 30 (S): N 115.814 115.814 115.741 0.073 RESID 30 (S): HA 4.301 4.301 4.214 0.087 RESID 30 (S): C 175.445 175.445 176.429 -0.984 RESID 30 (S): CA 60.378 60.378 61.793 -1.415 RESID 30 (S): CB 63.575 63.575 63.125 0.450 RESID 30 (S): H 8.026 8.026 7.946 0.080 RESID 31 (D): N 122.351 122.351 122.610 -0.259 RESID 31 (D): HA 4.648 4.648 4.484 0.164 RESID 31 (D): C 177.501 177.501 178.603 -1.102 RESID 31 (D): CA 55.138 55.138 56.985 -1.847 RESID 31 (D): CB 40.847 40.847 40.485 0.362 RESID 31 (D): H 8.261 8.261 7.691 0.570 RESID 32 (L): N 123.303 123.303 120.690 2.613 RESID 32 (L): HA 4.146 4.146 4.078 0.068 RESID 32 (L): C 178.653 178.653 179.279 -0.626 RESID 32 (L): CA 57.539 57.539 58.010 -0.471 RESID 32 (L): CB 42.175 42.175 41.486 0.689 RESID 32 (L): H 8.400 8.400 7.869 0.531 RESID 33 (G): N 107.221 107.221 106.743 0.478 RESID 33 (G): C 175.646 175.646 175.590 0.056 RESID 33 (G): CA 47.342 47.342 47.216 0.126 RESID 33 (G): H 8.582 8.582 8.772 -0.190 RESID 34 (A): N 123.643 123.643 123.885 -0.242 RESID 34 (A): HA 4.165 4.165 4.208 -0.043 RESID 34 (A): C 180.302 180.302 179.528 0.774 RESID 34 (A): CA 54.422 54.422 54.754 -0.332 RESID 34 (A): CB 18.645 18.645 18.467 0.178 RESID 34 (A): H 8.012 8.012 8.023 -0.011 RESID 35 (S): N 115.942 115.942 114.832 1.110 RESID 35 (S): HA 4.342 4.342 4.246 0.096 RESID 35 (S): C 176.430 176.430 176.797 -0.367 RESID 35 (S): CA 61.552 61.552 61.707 -0.155 RESID 35 (S): CB 63.404 63.404 63.215 0.189 RESID 35 (S): H 8.021 8.021 8.480 -0.459 RESID 36 (I): N 121.829 121.829 122.386 -0.557 RESID 36 (I): HA 3.855 3.855 3.862 -0.007 RESID 36 (I): C 177.310 177.310 177.400 -0.090 RESID 36 (I): CA 64.467 64.467 63.435 1.032 RESID 36 (I): CB 37.790 37.790 37.690 0.100 RESID 36 (I): H 8.170 8.170 8.375 -0.205 RESID 37 (K): N 120.804 120.804 120.938 -0.134 RESID 37 (K): HA 3.998 3.998 3.980 0.018 RESID 37 (K): C 178.932 178.932 179.360 -0.428 RESID 37 (K): CA 59.665 59.665 60.426 -0.761 RESID 37 (K): CB 32.400 32.400 32.169 0.231 RESID 37 (K): H 8.039 8.039 7.994 0.045 RESID 38 (G): N 107.479 107.479 106.488 0.991 RESID 38 (G): C 176.690 176.690 176.083 0.607 RESID 38 (G): CA 46.426 46.426 46.949 -0.523 RESID 38 (G): H 8.145 8.145 8.331 -0.186 RESID 39 (F): N 122.726 122.726 122.953 -0.227 RESID 39 (F): HA 4.389 4.389 4.300 0.089 RESID 39 (F): C 176.506 176.506 177.082 -0.576 RESID 39 (F): CA 60.235 60.235 60.807 -0.572 RESID 39 (F): CB 39.354 39.354 39.498 -0.145 RESID 39 (F): H 8.078 8.078 7.990 0.088 RESID 40 (K): N 119.668 119.668 119.116 0.552 RESID 40 (K): HA 3.925 3.925 3.825 0.100 RESID 40 (K): C 178.275 178.275 178.699 -0.424 RESID 40 (K): CA 58.940 58.940 59.583 -0.643 RESID 40 (K): CB 32.523 32.523 32.376 0.147 RESID 40 (K): H 8.192 8.192 8.962 -0.770 RESID 41 (K): N 120.878 120.878 118.920 1.958 RESID 41 (K): HA 4.109 4.109 3.992 0.117 RESID 41 (K): C 177.740 177.740 177.707 0.033 RESID 41 (K): CA 58.105 58.105 58.796 -0.691 RESID 41 (K): CB 32.516 32.516 32.425 0.091 RESID 41 (K): H 7.997 7.997 8.062 -0.065 RESID 42 (A): N 122.719 122.719 120.787 1.932 RESID 42 (A): HA 4.213 4.213 4.073 0.140 RESID 42 (A): C 178.450 178.450 179.195 -0.745 RESID 42 (A): CA 53.586 53.586 54.305 -0.719 RESID 42 (A): CB 18.919 18.919 18.852 0.066 RESID 42 (A): H 7.900 7.900 7.515 0.385 RESID 43 (M): N 115.999 115.999 115.570 0.429 RESID 43 (M): HA 4.415 4.415 4.428 -0.013 RESID 43 (M): C 176.270 176.270 177.476 -1.206 RESID 43 (M): CA 55.488 55.488 54.290 1.198 RESID 43 (M): CB 33.279 33.279 32.557 0.722 RESID 43 (M): H 7.757 7.757 7.331 0.426 RESID 44 (S): N 115.396 115.396 114.610 0.786 RESID 44 (S): HA 4.463 4.463 3.998 0.465 RESID 44 (S): C 173.950 173.950 176.011 -2.061 RESID 44 (S): CA 58.536 58.536 60.044 -1.508 RESID 44 (S): CB 64.380 64.380 62.606 1.774 RESID 44 (S): H 7.821 7.821 8.459 -0.638 RESID 45 (D): N 123.208 123.208 120.664 2.544 RESID 45 (D): HA 4.576 4.576 4.386 0.190 RESID 45 (D): C 175.990 175.990 178.047 -2.057 RESID 45 (D): CA 54.264 54.264 56.586 -2.322 RESID 45 (D): CB 41.410 41.410 40.315 1.095 RESID 45 (D): H 8.293 8.293 8.294 -0.001 RESID 46 (D): N 121.430 121.430 119.153 2.277 RESID 46 (D): HA 4.542 4.542 4.618 -0.076 RESID 46 (D): C 176.060 176.060 175.329 0.731 RESID 46 (D): CA 54.250 54.250 52.655 1.595 RESID 46 (D): CB 41.500 41.500 39.652 1.848 RESID 46 (D): H 8.239 8.239 8.381 -0.142 RESID 47 (E): N 123.031 123.031 119.948 3.083 RESID 47 (E): HA 4.528 4.528 4.217 0.311 RESID 47 (E): CA 54.651 54.651 55.297 -0.646 RESID 47 (E): CB 29.910 29.910 29.017 0.893 RESID 47 (E): H 8.163 8.163 7.568 0.595 N HA C CA CB H RESID 3 (G): 0.177 ----- 0.182 0.571 ----- 0.619 RESID 4 (I): -0.417 0.497 ----- -2.768 1.054 -0.070 RESID 5 (S): -1.536 0.194 1.651 -1.480 1.333 0.032 RESID 6 (I): 3.515 -0.474 -0.289 1.836 -2.064 0.664 RESID 7 (W): -1.534 0.166 -0.238 -2.406 0.422 -0.817 RESID 8 (Q): -0.019 -0.366 -0.024 0.690 0.851 -1.630 RESID 9 (L): -2.627 -0.161 -1.345 0.770 0.346 0.028 RESID 10 (L): -2.178 0.070 -1.319 -0.032 0.085 -0.055 RESID 11 (I): -1.829 -0.150 -0.791 -0.360 -0.486 0.035 RESID 12 (I): -1.936 -0.191 -1.012 1.615 0.404 -0.462 RESID 13 (A): -1.229 -0.273 -1.352 0.306 -0.331 -0.486 RESID 14 (V): -3.247 -0.307 -0.906 0.883 -0.170 -0.029 RESID 15 (I): -0.719 -0.291 -0.794 1.601 0.157 0.159 RESID 16 (V): -1.358 -0.301 -0.246 0.212 -0.488 0.315 RESID 17 (V): 0.234 -0.049 0.190 0.525 -0.509 0.253 RESID 18 (L): 1.877 -0.171 0.022 -0.218 0.899 0.576 RESID 19 (L): -1.196 -0.034 -0.039 0.062 0.937 0.020 RESID 20 (F): -2.009 0.132 1.559 0.037 0.490 -0.330 RESID 21 (G): 4.028 ----- 0.028 1.023 ----- 0.827 RESID 22 (T): 1.821 0.154 ----- 1.559 1.339 0.306 RESID 23 (K): 3.884 -0.292 1.812 1.346 -1.440 -0.335 RESID 24 (K): -3.289 -0.144 -0.388 -1.252 0.338 0.150 RESID 25 (L): -0.764 -0.009 -1.371 -1.433 1.156 -0.172 RESID 26 (G): 1.653 ----- -0.463 -0.196 ----- -0.176 RESID 27 (S): 0.735 0.028 -0.735 -0.729 0.083 0.743 RESID 28 (I): 6.484 -0.385 -0.642 0.000 -0.052 -0.463 RESID 29 (G): 0.573 ----- -1.554 -1.293 ----- -0.272 RESID 30 (S): 0.073 0.087 -0.984 -1.415 0.450 0.080 RESID 31 (D): -0.259 0.164 -1.102 -1.847 0.362 0.570 RESID 32 (L): 2.613 0.068 -0.626 -0.471 0.689 0.531 RESID 33 (G): 0.478 ----- 0.056 0.126 ----- -0.190 RESID 34 (A): -0.242 -0.043 0.774 -0.332 0.178 -0.011 RESID 35 (S): 1.110 0.096 -0.367 -0.155 0.189 -0.459 RESID 36 (I): -0.557 -0.007 -0.090 1.032 0.100 -0.205 RESID 37 (K): -0.134 0.018 -0.428 -0.761 0.231 0.045 RESID 38 (G): 0.991 ----- 0.607 -0.523 ----- -0.186 RESID 39 (F): -0.227 0.089 -0.576 -0.572 -0.145 0.088 RESID 40 (K): 0.552 0.100 -0.424 -0.643 0.147 -0.770 RESID 41 (K): 1.958 0.117 0.033 -0.691 0.091 -0.065 RESID 42 (A): 1.932 0.140 -0.745 -0.719 0.066 0.385 RESID 43 (M): 0.429 -0.013 -1.206 1.198 0.722 0.426 RESID 44 (S): 0.786 0.465 -2.061 -1.508 1.774 -0.638 RESID 45 (D): 2.544 0.190 -2.057 -2.322 1.095 -0.001 RESID 46 (D): 2.277 -0.076 0.731 1.595 1.848 -0.142 RESID 47 (E): 3.083 0.311 ----- -0.646 0.893 0.595 DATA CS_STAT_INFO N RMS: 2.037 ppm Count: 46 Average Difference: -0.351 +/- 2.029 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 53 Average Difference: -0.019 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 0.943 ppm Count: 43 Average Difference: 0.389 +/- 0.869 ppm DATA CS_STAT_INFO CA RMS: 1.146 ppm Count: 46 Average Difference: 0.149 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 0.825 ppm Count: 39 Average Difference: -0.335 +/- 0.764 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 46 Average Difference: 0.007 +/- 0.465 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.485 109.485 109.890 -0.405 RESID 2 (G): C 174.370 174.370 174.543 -0.173 RESID 2 (G): CA 46.411 46.411 45.290 1.121 RESID 2 (G): H 8.713 8.713 8.734 -0.021 RESID 3 (G): N 108.308 108.308 107.113 1.195 RESID 3 (G): C 173.840 173.840 173.527 0.313 RESID 3 (G): CA 45.276 45.276 44.733 0.543 RESID 3 (G): H 8.326 8.326 7.833 0.493 RESID 4 (I): N 120.682 120.682 122.239 -1.557 RESID 4 (I): HA 4.330 4.330 4.424 -0.094 RESID 4 (I): CA 60.610 60.610 61.098 -0.488 RESID 4 (I): CB 39.100 39.100 38.342 0.758 RESID 4 (I): H 7.605 7.605 7.911 -0.306 RESID 5 (S): N 121.157 121.157 124.160 -3.003 RESID 5 (S): HA 4.676 4.676 4.551 0.125 RESID 5 (S): C 175.720 175.720 173.879 1.841 RESID 5 (S): CA 57.000 57.000 59.464 -2.464 RESID 5 (S): CB 65.760 65.760 64.412 1.348 RESID 5 (S): H 8.167 8.167 8.744 -0.577 RESID 6 (I): N 123.227 123.227 121.513 1.714 RESID 6 (I): HA 3.771 3.771 4.197 -0.426 RESID 6 (I): C 176.660 176.660 177.025 -0.365 RESID 6 (I): CA 63.890 63.890 61.909 1.981 RESID 6 (I): CB 37.173 37.173 38.424 -1.251 RESID 6 (I): H 9.080 9.080 8.225 0.855 RESID 7 (W): N 119.286 119.286 121.100 -1.814 RESID 7 (W): HA 4.365 4.365 4.231 0.134 RESID 7 (W): C 177.800 177.800 178.417 -0.617 RESID 7 (W): CA 59.411 59.411 61.512 -2.101 RESID 7 (W): CB 29.263 29.263 29.013 0.250 RESID 7 (W): H 7.536 7.536 8.159 -0.624 RESID 8 (Q): N 117.821 117.821 118.053 -0.232 RESID 8 (Q): HA 3.732 3.732 4.129 -0.397 RESID 8 (Q): C 177.765 177.765 178.409 -0.644 RESID 8 (Q): CA 59.367 59.367 59.581 -0.214 RESID 8 (Q): CB 28.094 28.094 27.614 0.480 RESID 8 (Q): H 7.132 7.132 8.723 -1.591 RESID 9 (L): N 118.175 118.175 119.810 -1.635 RESID 9 (L): HA 3.916 3.916 4.082 -0.166 RESID 9 (L): C 178.096 178.096 179.275 -1.179 RESID 9 (L): CA 58.057 58.057 57.995 0.062 RESID 9 (L): CB 41.803 41.803 40.750 1.053 RESID 9 (L): H 7.680 7.680 8.280 -0.600 RESID 10 (L): N 118.370 118.370 120.643 -2.273 RESID 10 (L): HA 3.954 3.954 3.881 0.073 RESID 10 (L): C 177.930 177.930 179.247 -1.317 RESID 10 (L): CA 58.215 58.215 58.491 -0.276 RESID 10 (L): CB 41.770 41.770 41.767 0.003 RESID 10 (L): H 8.182 8.182 8.152 0.030 RESID 11 (I): N 117.907 117.907 119.655 -1.748 RESID 11 (I): HA 3.616 3.616 3.730 -0.114 RESID 11 (I): C 177.370 177.370 178.083 -0.713 RESID 11 (I): CA 65.245 65.245 65.794 -0.549 RESID 11 (I): CB 37.290 37.290 37.910 -0.620 RESID 11 (I): H 7.676 7.676 7.768 -0.092 RESID 12 (I): N 118.851 118.851 120.426 -1.575 RESID 12 (I): HA 3.525 3.525 3.601 -0.076 RESID 12 (I): C 176.908 176.908 177.830 -0.922 RESID 12 (I): CA 65.463 65.463 65.865 -0.402 RESID 12 (I): CB 37.450 37.450 37.581 -0.132 RESID 12 (I): H 7.756 7.756 8.441 -0.685 RESID 13 (A): N 121.114 121.114 122.650 -1.536 RESID 13 (A): HA 3.822 3.822 4.067 -0.245 RESID 13 (A): C 178.605 178.605 179.824 -1.219 RESID 13 (A): CA 55.753 55.753 55.464 0.289 RESID 13 (A): CB 17.799 17.799 18.151 -0.352 RESID 13 (A): H 8.367 8.367 8.768 -0.401 RESID 14 (V): N 116.560 116.560 119.317 -2.757 RESID 14 (V): HA 3.418 3.418 3.686 -0.268 RESID 14 (V): C 177.236 177.236 178.198 -0.962 RESID 14 (V): CA 67.304 67.304 67.005 0.299 RESID 14 (V): CB 31.360 31.360 31.375 -0.015 RESID 14 (V): H 8.164 8.164 8.116 0.048 RESID 15 (I): N 119.573 119.573 120.477 -0.904 RESID 15 (I): HA 3.517 3.517 3.701 -0.184 RESID 15 (I): C 177.490 177.490 178.367 -0.877 RESID 15 (I): CA 65.828 65.828 65.843 -0.015 RESID 15 (I): CB 37.364 37.364 37.796 -0.432 RESID 15 (I): H 8.045 8.045 8.172 -0.127 RESID 16 (V): N 118.777 118.777 120.372 -1.595 RESID 16 (V): HA 3.597 3.597 3.926 -0.329 RESID 16 (V): C 177.993 177.993 178.189 -0.196 RESID 16 (V): CA 67.680 67.680 67.347 0.333 RESID 16 (V): CB 31.240 31.240 31.502 -0.262 RESID 16 (V): H 8.481 8.481 8.351 0.130 RESID 17 (V): N 120.072 120.072 119.891 0.181 RESID 17 (V): HA 3.602 3.602 3.744 -0.142 RESID 17 (V): C 178.199 178.199 178.385 -0.186 RESID 17 (V): CA 67.426 67.426 66.633 0.793 RESID 17 (V): CB 31.187 31.187 31.098 0.089 RESID 17 (V): H 8.329 8.329 8.163 0.166 RESID 18 (L): N 120.167 120.167 118.238 1.929 RESID 18 (L): HA 4.012 4.012 4.235 -0.223 RESID 18 (L): C 178.985 178.985 179.251 -0.266 RESID 18 (L): CA 58.130 58.130 58.358 -0.228 RESID 18 (L): CB 42.045 42.045 41.025 1.020 RESID 18 (L): H 8.413 8.413 7.761 0.652 RESID 19 (L): N 118.603 118.603 119.955 -1.352 RESID 19 (L): HA 3.984 3.984 4.008 -0.024 RESID 19 (L): C 178.510 178.510 178.944 -0.434 RESID 19 (L): CA 57.831 57.831 57.823 0.008 RESID 19 (L): CB 42.406 42.406 41.424 0.982 RESID 19 (L): H 8.420 8.420 8.430 -0.010 RESID 20 (F): N 116.154 116.154 116.729 -0.575 RESID 20 (F): HA 4.508 4.508 4.236 0.272 RESID 20 (F): C 178.062 178.062 176.423 1.639 RESID 20 (F): CA 60.202 60.202 60.584 -0.382 RESID 20 (F): CB 40.126 40.126 39.683 0.443 RESID 20 (F): H 8.451 8.451 8.597 -0.146 RESID 21 (G): N 108.705 108.705 104.559 4.146 RESID 21 (G): C 173.997 173.997 174.430 -0.433 RESID 21 (G): CA 46.189 46.189 44.950 1.239 RESID 21 (G): H 8.754 8.754 7.909 0.845 RESID 22 (T): N 111.556 111.556 110.981 0.575 RESID 22 (T): HA 4.080 4.080 3.939 0.141 RESID 22 (T): CA 64.722 64.722 63.419 1.303 RESID 22 (T): CB 69.150 69.150 68.100 1.050 RESID 22 (T): H 8.190 8.190 7.995 0.195 RESID 23 (K): N 121.733 121.733 120.860 0.873 RESID 23 (K): HA 4.175 4.175 4.348 -0.173 RESID 23 (K): C 178.622 178.622 176.727 1.895 RESID 23 (K): CA 58.378 58.378 57.547 0.831 RESID 23 (K): CB 31.639 31.639 34.090 -2.450 RESID 23 (K): H 8.165 8.165 8.415 -0.250 RESID 24 (K): N 118.854 118.854 121.928 -3.074 RESID 24 (K): HA 4.246 4.246 4.395 -0.149 RESID 24 (K): C 177.705 177.705 178.552 -0.847 RESID 24 (K): CA 57.026 57.026 59.128 -2.102 RESID 24 (K): CB 32.471 32.471 32.090 0.381 RESID 24 (K): H 8.144 8.144 8.270 -0.126 RESID 25 (L): N 118.583 118.583 119.636 -1.053 RESID 25 (L): HA 4.148 4.148 4.077 0.071 RESID 25 (L): C 177.815 177.815 178.832 -1.017 RESID 25 (L): CA 56.511 56.511 57.999 -1.488 RESID 25 (L): CB 41.955 41.955 40.608 1.347 RESID 25 (L): H 7.820 7.820 8.084 -0.264 RESID 26 (G): N 106.160 106.160 103.790 2.370 RESID 26 (G): C 175.013 175.013 175.500 -0.487 RESID 26 (G): CA 46.414 46.414 46.575 -0.161 RESID 26 (G): H 8.146 8.146 8.413 -0.267 RESID 27 (S): N 116.361 116.361 116.149 0.212 RESID 27 (S): HA 4.441 4.441 4.417 0.024 RESID 27 (S): C 175.407 175.407 175.681 -0.274 RESID 27 (S): CA 59.665 59.665 61.723 -2.058 RESID 27 (S): CB 63.672 63.672 64.385 -0.713 RESID 27 (S): H 8.046 8.046 7.698 0.348 RESID 28 (I): N 121.108 121.108 115.741 5.367 RESID 28 (I): HA 4.090 4.090 4.423 -0.333 RESID 28 (I): C 176.733 176.733 177.190 -0.457 RESID 28 (I): CA 62.883 62.883 62.770 0.113 RESID 28 (I): CB 38.348 38.348 38.305 0.043 RESID 28 (I): H 7.847 7.847 8.754 -0.907 RESID 29 (G): N 109.304 109.304 109.078 0.226 RESID 29 (G): C 174.534 174.534 176.366 -1.832 RESID 29 (G): CA 46.278 46.278 47.521 -1.243 RESID 29 (G): H 8.329 8.329 8.316 0.013 RESID 30 (S): N 115.814 115.814 116.512 -0.698 RESID 30 (S): HA 4.301 4.301 4.234 0.067 RESID 30 (S): C 175.445 175.445 176.371 -0.926 RESID 30 (S): CA 60.378 60.378 61.406 -1.028 RESID 30 (S): CB 63.575 63.575 62.826 0.749 RESID 30 (S): H 8.026 8.026 8.152 -0.126 RESID 31 (D): N 122.351 122.351 122.342 0.009 RESID 31 (D): HA 4.648 4.648 4.521 0.127 RESID 31 (D): C 177.501 177.501 178.617 -1.116 RESID 31 (D): CA 55.138 55.138 56.859 -1.721 RESID 31 (D): CB 40.847 40.847 40.520 0.327 RESID 31 (D): H 8.261 8.261 7.615 0.646 RESID 32 (L): N 123.303 123.303 120.901 2.402 RESID 32 (L): HA 4.146 4.146 4.104 0.042 RESID 32 (L): C 178.653 178.653 179.157 -0.504 RESID 32 (L): CA 57.539 57.539 57.961 -0.422 RESID 32 (L): CB 42.175 42.175 41.524 0.651 RESID 32 (L): H 8.400 8.400 8.243 0.157 RESID 33 (G): N 107.221 107.221 106.602 0.619 RESID 33 (G): C 175.646 175.646 175.493 0.153 RESID 33 (G): CA 47.342 47.342 47.343 -0.001 RESID 33 (G): H 8.582 8.582 8.816 -0.234 RESID 34 (A): N 123.643 123.643 123.717 -0.074 RESID 34 (A): HA 4.165 4.165 4.209 -0.044 RESID 34 (A): C 180.302 180.302 179.823 0.479 RESID 34 (A): CA 54.422 54.422 54.766 -0.344 RESID 34 (A): CB 18.645 18.645 18.511 0.134 RESID 34 (A): H 8.012 8.012 7.756 0.256 RESID 35 (S): N 115.942 115.942 115.985 -0.043 RESID 35 (S): HA 4.342 4.342 4.164 0.178 RESID 35 (S): C 176.430 176.430 176.893 -0.463 RESID 35 (S): CA 61.552 61.552 61.763 -0.211 RESID 35 (S): CB 63.404 63.404 63.202 0.202 RESID 35 (S): H 8.021 8.021 8.223 -0.202 RESID 36 (I): N 121.829 121.829 122.362 -0.533 RESID 36 (I): HA 3.855 3.855 3.839 0.016 RESID 36 (I): C 177.310 177.310 177.122 0.188 RESID 36 (I): CA 64.467 64.467 64.552 -0.085 RESID 36 (I): CB 37.790 37.790 37.755 0.035 RESID 36 (I): H 8.170 8.170 8.544 -0.374 RESID 37 (K): N 120.804 120.804 121.132 -0.328 RESID 37 (K): HA 3.998 3.998 4.032 -0.034 RESID 37 (K): C 178.932 178.932 179.249 -0.317 RESID 37 (K): CA 59.665 59.665 60.111 -0.446 RESID 37 (K): CB 32.400 32.400 31.798 0.602 RESID 37 (K): H 8.039 8.039 8.145 -0.106 RESID 38 (G): N 107.479 107.479 107.425 0.054 RESID 38 (G): C 176.690 176.690 176.195 0.495 RESID 38 (G): CA 46.426 46.426 46.782 -0.356 RESID 38 (G): H 8.145 8.145 8.182 -0.037 RESID 39 (F): N 122.726 122.726 123.335 -0.609 RESID 39 (F): HA 4.389 4.389 4.308 0.081 RESID 39 (F): C 176.506 176.506 177.267 -0.761 RESID 39 (F): CA 60.235 60.235 60.703 -0.468 RESID 39 (F): CB 39.354 39.354 39.420 -0.066 RESID 39 (F): H 8.078 8.078 8.390 -0.312 RESID 40 (K): N 119.668 119.668 119.378 0.290 RESID 40 (K): HA 3.925 3.925 3.925 0.000 RESID 40 (K): C 178.275 178.275 178.822 -0.547 RESID 40 (K): CA 58.940 58.940 58.489 0.451 RESID 40 (K): CB 32.523 32.523 31.844 0.679 RESID 40 (K): H 8.192 8.192 8.900 -0.708 RESID 41 (K): N 120.878 120.878 119.403 1.475 RESID 41 (K): HA 4.109 4.109 4.025 0.084 RESID 41 (K): C 177.740 177.740 178.324 -0.584 RESID 41 (K): CA 58.105 58.105 59.144 -1.039 RESID 41 (K): CB 32.516 32.516 32.272 0.244 RESID 41 (K): H 7.997 7.997 8.125 -0.128 RESID 42 (A): N 122.719 122.719 120.937 1.782 RESID 42 (A): HA 4.213 4.213 4.071 0.142 RESID 42 (A): C 178.450 178.450 179.018 -0.568 RESID 42 (A): CA 53.586 53.586 54.396 -0.810 RESID 42 (A): CB 18.919 18.919 18.975 -0.056 RESID 42 (A): H 7.900 7.900 7.678 0.222 RESID 43 (M): N 115.999 115.999 117.398 -1.399 RESID 43 (M): HA 4.415 4.415 4.296 0.119 RESID 43 (M): C 176.270 176.270 176.825 -0.555 RESID 43 (M): CA 55.488 55.488 55.355 0.133 RESID 43 (M): CB 33.279 33.279 33.114 0.165 RESID 43 (M): H 7.757 7.757 7.697 0.060 RESID 44 (S): N 115.396 115.396 116.901 -1.505 RESID 44 (S): HA 4.463 4.463 4.138 0.325 RESID 44 (S): C 173.950 173.950 173.926 0.024 RESID 44 (S): CA 58.536 58.536 59.767 -1.231 RESID 44 (S): CB 64.380 64.380 63.682 0.697 RESID 44 (S): H 7.821 7.821 7.953 -0.132 RESID 45 (D): N 123.208 123.208 121.995 1.213 RESID 45 (D): HA 4.576 4.576 4.552 0.024 RESID 45 (D): C 175.990 175.990 175.094 0.896 RESID 45 (D): CA 54.264 54.264 54.146 0.118 RESID 45 (D): CB 41.410 41.410 42.241 -0.831 RESID 45 (D): H 8.293 8.293 8.072 0.221 RESID 46 (D): N 121.430 121.430 123.318 -1.888 RESID 46 (D): HA 4.542 4.542 4.280 0.262 RESID 46 (D): C 176.060 176.060 175.020 1.040 RESID 46 (D): CA 54.250 54.250 55.077 -0.827 RESID 46 (D): CB 41.500 41.500 40.551 0.949 RESID 46 (D): H 8.239 8.239 8.530 -0.291 RESID 47 (E): N 123.031 123.031 119.368 3.663 RESID 47 (E): HA 4.528 4.528 4.363 0.165 RESID 47 (E): CA 54.651 54.651 55.756 -1.105 RESID 47 (E): CB 29.910 29.910 30.022 -0.112 RESID 47 (E): H 8.163 8.163 8.246 -0.083 N HA C CA CB H RESID 3 (G): 1.195 ----- 0.313 0.543 ----- 0.493 RESID 4 (I): -1.557 -0.094 ----- -0.488 0.758 -0.306 RESID 5 (S): -3.003 0.125 1.841 -2.464 1.348 -0.577 RESID 6 (I): 1.714 -0.426 -0.365 1.981 -1.251 0.855 RESID 7 (W): -1.814 0.134 -0.617 -2.101 0.250 -0.624 RESID 8 (Q): -0.232 -0.397 -0.644 -0.214 0.480 -1.591 RESID 9 (L): -1.635 -0.166 -1.179 0.062 1.053 -0.600 RESID 10 (L): -2.273 0.073 -1.317 -0.276 0.003 0.030 RESID 11 (I): -1.748 -0.114 -0.713 -0.549 -0.620 -0.092 RESID 12 (I): -1.575 -0.076 -0.922 -0.402 -0.132 -0.685 RESID 13 (A): -1.536 -0.245 -1.219 0.289 -0.352 -0.401 RESID 14 (V): -2.757 -0.268 -0.962 0.299 -0.015 0.048 RESID 15 (I): -0.904 -0.184 -0.877 -0.015 -0.432 -0.127 RESID 16 (V): -1.595 -0.329 -0.196 0.333 -0.262 0.130 RESID 17 (V): 0.181 -0.142 -0.186 0.793 0.089 0.166 RESID 18 (L): 1.929 -0.223 -0.266 -0.228 1.020 0.652 RESID 19 (L): -1.352 -0.024 -0.434 0.008 0.982 -0.010 RESID 20 (F): -0.575 0.272 1.639 -0.382 0.443 -0.146 RESID 21 (G): 4.146 ----- -0.433 1.239 ----- 0.845 RESID 22 (T): 0.575 0.141 ----- 1.303 1.050 0.195 RESID 23 (K): 0.873 -0.173 1.895 0.831 -2.450 -0.250 RESID 24 (K): -3.074 -0.149 -0.847 -2.102 0.381 -0.126 RESID 25 (L): -1.053 0.071 -1.017 -1.488 1.347 -0.264 RESID 26 (G): 2.370 ----- -0.487 -0.161 ----- -0.267 RESID 27 (S): 0.212 0.024 -0.274 -2.058 -0.713 0.348 RESID 28 (I): 5.367 -0.333 -0.457 0.113 0.043 -0.907 RESID 29 (G): 0.226 ----- -1.832 -1.243 ----- 0.013 RESID 30 (S): -0.698 0.067 -0.926 -1.028 0.749 -0.126 RESID 31 (D): 0.009 0.127 -1.116 -1.721 0.327 0.646 RESID 32 (L): 2.402 0.042 -0.504 -0.422 0.651 0.157 RESID 33 (G): 0.619 ----- 0.153 -0.001 ----- -0.234 RESID 34 (A): -0.074 -0.044 0.479 -0.344 0.134 0.256 RESID 35 (S): -0.043 0.178 -0.463 -0.211 0.202 -0.202 RESID 36 (I): -0.533 0.016 0.188 -0.085 0.035 -0.374 RESID 37 (K): -0.328 -0.034 -0.317 -0.446 0.602 -0.106 RESID 38 (G): 0.054 ----- 0.495 -0.356 ----- -0.037 RESID 39 (F): -0.609 0.081 -0.761 -0.468 -0.066 -0.312 RESID 40 (K): 0.290 0.000 -0.547 0.451 0.679 -0.708 RESID 41 (K): 1.475 0.084 -0.584 -1.039 0.244 -0.128 RESID 42 (A): 1.782 0.142 -0.568 -0.810 -0.056 0.222 RESID 43 (M): -1.399 0.119 -0.555 0.133 0.165 0.060 RESID 44 (S): -1.505 0.325 0.024 -1.231 0.697 -0.132 RESID 45 (D): 1.213 0.024 0.896 0.118 -0.831 0.221 RESID 46 (D): -1.888 0.262 1.040 -0.827 0.949 -0.291 RESID 47 (E): 3.663 0.165 ----- -1.105 -0.112 -0.083 DATA CS_STAT_INFO N RMS: 1.811 ppm Count: 46 Average Difference: 0.084 +/- 1.829 ppm DATA CS_STAT_INFO HA RMS: 0.182 ppm Count: 53 Average Difference: -0.018 +/- 0.183 ppm DATA CS_STAT_INFO C RMS: 0.856 ppm Count: 43 Average Difference: 0.298 +/- 0.812 ppm DATA CS_STAT_INFO CA RMS: 0.984 ppm Count: 46 Average Difference: 0.318 +/- 0.942 ppm DATA CS_STAT_INFO CB RMS: 0.753 ppm Count: 39 Average Difference: -0.190 +/- 0.738 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 46 Average Difference: 0.095 +/- 0.445 ppm