For BMRB entry 25943: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.156 4.156 4.631 -0.475 RESID 2 (A): CA 51.703 51.703 51.939 -0.236 RESID 2 (A): CB 19.641 19.641 19.821 -0.180 RESID 3 (S): N 115.850 115.850 119.694 -3.844 RESID 3 (S): HA 4.696 4.696 4.506 0.190 RESID 3 (S): CA 57.756 57.756 58.389 -0.633 RESID 3 (S): CB 64.325 64.325 63.945 0.380 RESID 3 (S): H 8.757 8.757 8.322 0.435 RESID 4 (T): N 118.590 118.590 121.470 -2.880 RESID 4 (T): HA 4.213 4.213 4.251 -0.038 RESID 4 (T): CA 64.714 64.714 65.143 -0.429 RESID 4 (T): CB 68.864 68.864 69.202 -0.338 RESID 4 (T): H 8.854 8.854 8.797 0.057 RESID 5 (R): N 122.240 122.240 121.099 1.141 RESID 5 (R): HA 3.969 3.969 4.049 -0.080 RESID 5 (R): CA 59.259 59.259 59.845 -0.586 RESID 5 (R): CB 30.271 30.271 29.866 0.405 RESID 5 (R): H 8.535 8.535 8.629 -0.094 RESID 6 (C): N 118.400 118.400 115.484 2.916 RESID 6 (C): HA 4.247 4.247 4.180 0.067 RESID 6 (C): CA 61.224 61.224 63.427 -2.203 RESID 6 (C): CB 27.203 27.203 27.365 -0.162 RESID 6 (C): H 8.174 8.174 8.027 0.147 RESID 7 (K): N 123.084 123.084 120.984 2.100 RESID 7 (K): HA 4.068 4.068 4.136 -0.068 RESID 7 (K): CA 59.684 59.684 59.218 0.466 RESID 7 (K): CB 32.837 32.837 32.215 0.622 RESID 7 (K): H 8.395 8.395 7.300 1.095 RESID 8 (L): N 120.110 120.110 119.275 0.835 RESID 8 (L): HA 3.974 3.974 4.193 -0.219 RESID 8 (L): CA 58.238 58.238 57.892 0.346 RESID 8 (L): CB 41.454 41.454 41.393 0.061 RESID 8 (L): H 8.546 8.546 8.224 0.322 RESID 9 (A): N 118.910 118.910 120.920 -2.010 RESID 9 (A): HA 3.876 3.876 4.128 -0.252 RESID 9 (A): CA 55.636 55.636 54.928 0.708 RESID 9 (A): CB 18.575 18.575 18.450 0.125 RESID 9 (A): H 8.076 8.076 7.904 0.172 RESID 10 (R): N 116.760 116.760 118.338 -1.578 RESID 10 (R): HA 3.952 3.952 3.949 0.003 RESID 10 (R): CA 58.710 58.710 59.331 -0.621 RESID 10 (R): CB 29.724 29.724 30.036 -0.312 RESID 10 (R): H 7.556 7.556 7.687 -0.131 RESID 11 (Y): N 117.102 117.102 119.369 -2.267 RESID 11 (Y): HA 4.347 4.347 4.196 0.151 RESID 11 (Y): CA 61.698 61.698 61.375 0.323 RESID 11 (Y): CB 38.308 38.308 38.293 0.015 RESID 11 (Y): H 7.510 7.510 7.300 0.210 RESID 12 (L): N 116.791 116.791 117.441 -0.650 RESID 12 (L): HA 3.897 3.897 3.872 0.025 RESID 12 (L): CA 57.576 57.576 57.371 0.205 RESID 12 (L): CB 40.946 40.946 41.208 -0.262 RESID 12 (L): H 7.893 7.893 7.921 -0.028 RESID 13 (E): N 117.866 117.866 117.501 0.365 RESID 13 (E): HA 3.248 3.248 4.171 -0.923 RESID 13 (E): CA 57.666 57.666 58.045 -0.379 RESID 13 (E): CB 28.253 28.253 29.518 -1.265 RESID 13 (E): H 7.975 7.975 7.648 0.327 RESID 14 (D): N 116.190 116.190 117.681 -1.491 RESID 14 (D): HA 4.637 4.637 4.473 0.164 RESID 14 (D): CA 54.135 54.135 55.143 -1.008 RESID 14 (D): CB 38.654 38.654 40.770 -2.116 RESID 14 (D): H 7.293 7.293 7.937 -0.644 RESID 15 (L): N 119.530 119.530 119.800 -0.270 RESID 15 (L): HA 4.309 4.309 4.317 -0.008 RESID 15 (L): CA 54.689 54.689 54.483 0.206 RESID 15 (L): CB 41.930 41.930 43.325 -1.395 RESID 15 (L): H 7.301 7.301 7.166 0.135 RESID 16 (E): N 121.840 121.840 120.726 1.114 RESID 16 (E): HA 4.516 4.516 4.154 0.362 RESID 16 (E): CA 55.806 55.806 56.346 -0.540 RESID 16 (E): CB 29.232 29.232 31.155 -1.923 RESID 16 (E): H 8.837 8.837 8.600 0.237 RESID 17 (D): N 122.070 122.070 123.184 -1.114 RESID 17 (D): HA 4.349 4.349 4.366 -0.017 RESID 17 (D): CA 58.768 58.768 57.430 1.338 RESID 17 (D): CB 40.358 40.358 40.196 0.163 RESID 17 (D): H 8.951 8.951 8.901 0.050 RESID 18 (V): N 118.150 118.150 119.352 -1.202 RESID 18 (V): HA 3.859 3.859 3.838 0.021 RESID 18 (V): CA 65.986 65.986 66.120 -0.134 RESID 18 (V): CB 31.543 31.543 31.586 -0.043 RESID 18 (V): H 8.613 8.613 8.086 0.527 RESID 19 (D): N 120.600 120.600 119.631 0.969 RESID 19 (D): HA 4.706 4.706 4.491 0.215 RESID 19 (D): CA 56.820 56.820 56.480 0.340 RESID 19 (D): CB 41.858 41.858 40.829 1.029 RESID 19 (D): H 7.358 7.358 8.024 -0.666 RESID 20 (L): N 123.020 123.020 121.769 1.251 RESID 20 (L): HA 4.147 4.147 3.988 0.159 RESID 20 (L): CA 58.115 58.115 57.907 0.208 RESID 20 (L): CB 40.919 40.919 41.888 -0.969 RESID 20 (L): H 8.635 8.635 8.179 0.456 RESID 21 (K): N 119.120 119.120 118.793 0.327 RESID 21 (K): HA 4.032 4.032 4.006 0.026 RESID 21 (K): CA 60.340 60.340 59.648 0.692 RESID 21 (K): CB 32.291 32.291 32.221 0.070 RESID 21 (K): H 7.914 7.914 7.687 0.227 RESID 22 (K): N 118.660 118.660 118.832 -0.172 RESID 22 (K): HA 4.180 4.180 4.146 0.034 RESID 22 (K): CA 60.179 60.179 59.428 0.751 RESID 22 (K): CB 33.615 33.615 32.320 1.295 RESID 22 (K): H 7.715 7.715 7.509 0.206 RESID 23 (F): N 123.360 123.360 121.544 1.816 RESID 23 (F): HA 3.971 3.971 4.309 -0.338 RESID 23 (F): CA 61.390 61.390 61.791 -0.401 RESID 23 (F): CB 40.453 40.453 39.240 1.213 RESID 23 (F): H 9.148 9.148 8.092 1.056 RESID 24 (K): N 117.660 117.660 119.425 -1.765 RESID 24 (K): HA 3.775 3.775 4.094 -0.319 RESID 24 (K): CA 61.215 61.215 59.656 1.559 RESID 24 (K): CB 33.307 33.307 32.525 0.782 RESID 24 (K): H 8.750 8.750 7.755 0.995 RESID 25 (M): N 118.140 118.140 120.252 -2.112 RESID 25 (M): HA 3.955 3.955 4.141 -0.186 RESID 25 (M): CA 59.261 59.261 58.955 0.306 RESID 25 (M): CB 32.276 32.276 32.768 -0.492 RESID 25 (M): H 8.005 8.005 7.990 0.015 RESID 26 (H): N 114.610 114.610 118.255 -3.645 RESID 26 (H): HA 4.321 4.321 4.354 -0.033 RESID 26 (H): CA 59.208 59.208 59.070 0.138 RESID 26 (H): CB 29.572 29.572 30.114 -0.542 RESID 26 (H): H 7.779 7.779 7.947 -0.168 RESID 27 (L): N 119.460 119.460 119.646 -0.186 RESID 27 (L): HA 4.001 4.001 3.892 0.109 RESID 27 (L): CA 57.746 57.746 57.945 -0.199 RESID 27 (L): CB 42.906 42.906 41.945 0.961 RESID 27 (L): H 7.954 7.954 7.578 0.376 RESID 28 (E): N 116.810 116.810 117.407 -0.597 RESID 28 (E): HA 4.303 4.303 4.106 0.197 RESID 28 (E): CA 57.240 57.240 58.714 -1.474 RESID 28 (E): CB 28.501 28.501 29.769 -1.268 RESID 28 (E): H 7.870 7.870 8.254 -0.384 RESID 29 (D): N 116.732 116.732 117.580 -0.848 RESID 29 (D): HA 4.868 4.868 4.737 0.131 RESID 29 (D): CA 52.127 52.127 53.691 -1.564 RESID 29 (D): CB 38.930 38.930 40.790 -1.860 RESID 29 (D): H 7.548 7.548 7.843 -0.295 RESID 30 (Y): N 125.460 125.460 124.263 1.197 RESID 30 (Y): HA 4.334 4.334 4.248 0.086 RESID 30 (Y): CA 58.750 58.750 56.602 2.148 RESID 30 (Y): CB 39.049 39.049 38.434 0.615 RESID 30 (Y): H 6.837 6.837 7.461 -0.624 RESID 32 (P): HA 4.533 4.533 4.563 -0.030 RESID 32 (P): CA 63.322 63.322 62.946 0.376 RESID 32 (P): CB 31.329 31.329 32.897 -1.568 RESID 33 (Q): N 120.060 120.060 121.045 -0.985 RESID 33 (Q): HA 4.287 4.287 4.311 -0.024 RESID 33 (Q): CA 56.012 56.012 56.902 -0.890 RESID 33 (Q): CB 29.730 29.730 29.874 -0.144 RESID 33 (Q): H 8.453 8.453 8.546 -0.093 RESID 34 (K): N 121.020 121.020 118.523 2.497 RESID 34 (K): HA 4.127 4.127 4.380 -0.253 RESID 34 (K): CA 57.248 57.248 55.885 1.363 RESID 34 (K): CB 31.837 31.837 32.827 -0.990 RESID 34 (K): H 8.376 8.376 8.100 0.276 RESID 35 (G): N 110.370 110.370 110.477 -0.107 RESID 35 (G): CA 45.999 45.999 45.282 0.716 RESID 35 (G): H 8.630 8.630 8.475 0.155 RESID 36 (C): N 117.850 117.850 118.878 -1.028 RESID 36 (C): HA 4.684 4.684 4.325 0.359 RESID 36 (C): CA 58.492 58.492 58.412 0.080 RESID 36 (C): CB 29.919 29.919 28.017 1.903 RESID 36 (C): H 7.855 7.855 7.962 -0.107 RESID 37 (I): N 125.540 125.540 127.424 -1.884 RESID 37 (I): HA 4.604 4.604 4.377 0.227 RESID 37 (I): CA 58.243 58.243 58.842 -0.598 RESID 37 (I): CB 39.328 39.328 39.224 0.104 RESID 37 (I): H 9.362 9.362 8.424 0.938 RESID 38 (P): HA 4.350 4.350 4.505 -0.155 RESID 38 (P): CA 62.245 62.245 62.371 -0.126 RESID 38 (P): CB 32.460 32.460 32.133 0.327 RESID 39 (L): N 120.950 120.950 125.015 -4.065 RESID 39 (L): HA 3.890 3.890 4.323 -0.433 RESID 39 (L): CA 52.353 52.353 52.773 -0.420 RESID 39 (L): CB 41.378 41.378 41.151 0.227 RESID 39 (L): H 7.503 7.503 8.153 -0.650 RESID 40 (P): HA 4.350 4.350 4.487 -0.137 RESID 40 (P): CA 62.301 62.301 62.628 -0.327 RESID 40 (P): CB 32.248 32.248 32.568 -0.320 RESID 41 (R): N 127.030 127.030 125.749 1.281 RESID 41 (R): HA 3.828 3.828 4.020 -0.192 RESID 41 (R): CA 60.704 60.704 60.066 0.638 RESID 41 (R): CB 30.281 30.281 30.153 0.128 RESID 41 (R): H 8.997 8.997 8.636 0.361 RESID 42 (G): N 106.770 106.770 106.007 0.763 RESID 42 (G): CA 47.505 47.505 47.038 0.467 RESID 42 (G): H 8.820 8.820 8.619 0.201 RESID 43 (Q): N 118.070 118.070 120.443 -2.373 RESID 43 (Q): HA 4.014 4.014 4.196 -0.182 RESID 43 (Q): CA 58.697 58.697 58.821 -0.124 RESID 43 (Q): CB 29.820 29.820 28.216 1.604 RESID 43 (Q): H 7.724 7.724 7.424 0.300 RESID 44 (T): N 115.670 115.670 116.302 -0.632 RESID 44 (T): HA 4.220 4.220 4.011 0.209 RESID 44 (T): CA 67.781 67.781 66.541 1.240 RESID 44 (T): CB 67.781 67.781 68.433 -0.652 RESID 44 (T): H 7.641 7.641 7.778 -0.137 RESID 45 (E): N 119.340 119.340 120.205 -0.865 RESID 45 (E): HA 3.750 3.750 4.087 -0.337 RESID 45 (E): CA 59.829 59.829 58.860 0.969 RESID 45 (E): CB 29.325 29.325 28.921 0.404 RESID 45 (E): H 8.412 8.412 8.414 -0.002 RESID 46 (K): N 115.700 115.700 117.890 -2.190 RESID 46 (K): HA 4.172 4.172 4.216 -0.044 RESID 46 (K): CA 56.837 56.837 56.660 0.177 RESID 46 (K): CB 33.281 33.281 33.083 0.198 RESID 46 (K): H 7.289 7.289 7.660 -0.371 RESID 47 (A): N 121.880 121.880 122.810 -0.930 RESID 47 (A): HA 4.287 4.287 4.391 -0.104 RESID 47 (A): CA 53.101 53.101 52.425 0.677 RESID 47 (A): CB 19.676 19.676 19.706 -0.030 RESID 47 (A): H 7.072 7.072 7.406 -0.334 RESID 48 (D): N 121.440 121.440 122.397 -0.957 RESID 48 (D): HA 4.663 4.663 4.520 0.143 RESID 48 (D): CA 52.046 52.046 52.989 -0.943 RESID 48 (D): CB 39.703 39.703 42.905 -3.202 RESID 48 (D): H 8.654 8.654 8.284 0.370 RESID 49 (H): N 112.540 112.540 117.918 -5.378 RESID 49 (H): HA 3.972 3.972 4.266 -0.294 RESID 49 (H): CA 60.276 60.276 58.982 1.294 RESID 49 (H): CB 28.741 28.741 29.425 -0.684 RESID 49 (H): H 8.316 8.316 8.441 -0.125 RESID 50 (V): N 117.460 117.460 119.576 -2.116 RESID 50 (V): HA 3.677 3.677 3.740 -0.063 RESID 50 (V): CA 65.823 65.823 66.553 -0.730 RESID 50 (V): CB 31.803 31.803 31.610 0.193 RESID 50 (V): H 7.610 7.610 7.106 0.504 RESID 51 (D): N 121.430 121.430 118.742 2.688 RESID 51 (D): HA 4.435 4.435 4.320 0.115 RESID 51 (D): CA 56.592 56.592 56.710 -0.118 RESID 51 (D): CB 39.415 39.415 40.825 -1.410 RESID 51 (D): H 8.490 8.490 8.019 0.471 RESID 52 (L): N 121.030 121.030 120.238 0.792 RESID 52 (L): HA 3.967 3.967 4.031 -0.064 RESID 52 (L): CA 57.677 57.677 58.147 -0.470 RESID 52 (L): CB 41.708 41.708 41.602 0.106 RESID 52 (L): H 8.649 8.649 8.418 0.231 RESID 53 (A): N 120.440 120.440 118.458 1.982 RESID 53 (A): HA 3.935 3.935 4.135 -0.200 RESID 53 (A): CA 55.598 55.598 55.014 0.584 RESID 53 (A): CB 18.094 18.094 17.958 0.136 RESID 53 (A): H 7.423 7.423 7.695 -0.272 RESID 54 (T): N 113.210 113.210 116.859 -3.649 RESID 54 (T): HA 3.712 3.712 4.069 -0.357 RESID 54 (T): CA 66.864 66.864 66.337 0.527 RESID 54 (T): CB 68.868 68.868 68.678 0.190 RESID 54 (T): H 7.683 7.683 7.636 0.047 RESID 55 (L): N 122.800 122.800 122.292 0.508 RESID 55 (L): HA 4.174 4.174 4.169 0.005 RESID 55 (L): CA 58.403 58.403 58.419 -0.016 RESID 55 (L): CB 43.038 43.038 41.623 1.415 RESID 55 (L): H 8.314 8.314 7.843 0.471 RESID 56 (M): N 115.790 115.790 118.912 -3.122 RESID 56 (M): HA 3.831 3.831 4.373 -0.542 RESID 56 (M): CA 60.849 60.849 59.693 1.156 RESID 56 (M): CB 34.668 34.668 33.134 1.534 RESID 56 (M): H 8.379 8.379 7.716 0.663 RESID 57 (I): N 120.370 120.370 119.528 0.842 RESID 57 (I): HA 3.437 3.437 3.698 -0.261 RESID 57 (I): CA 64.850 64.850 65.152 -0.302 RESID 57 (I): CB 38.352 38.352 37.922 0.430 RESID 57 (I): H 8.007 8.007 8.110 -0.103 RESID 58 (D): N 122.569 122.569 120.081 2.488 RESID 58 (D): HA 4.347 4.347 4.433 -0.086 RESID 58 (D): CA 56.662 56.662 57.426 -0.764 RESID 58 (D): CB 37.910 37.910 41.560 -3.650 RESID 58 (D): H 9.271 9.271 8.048 1.223 RESID 59 (F): N 114.340 114.340 118.898 -4.558 RESID 59 (F): HA 4.224 4.224 4.459 -0.235 RESID 59 (F): CA 61.376 61.376 60.168 1.208 RESID 59 (F): CB 40.530 40.530 40.092 0.438 RESID 59 (F): H 8.025 8.025 8.123 -0.098 RESID 60 (N): N 112.830 112.830 115.388 -2.558 RESID 60 (N): HA 4.132 4.132 4.857 -0.725 RESID 60 (N): CA 54.614 54.614 54.075 0.539 RESID 60 (N): CB 42.960 42.960 40.196 2.764 RESID 60 (N): H 7.601 7.601 7.846 -0.245 RESID 61 (G): N 110.840 110.840 107.066 3.774 RESID 61 (G): CA 44.742 44.742 44.649 0.093 RESID 61 (G): H 8.626 8.626 7.592 1.034 RESID 62 (E): N 117.990 117.990 121.686 -3.696 RESID 62 (E): HA 3.932 3.932 3.822 0.110 RESID 62 (E): CA 61.739 61.739 58.781 2.958 RESID 62 (E): CB 30.248 30.248 29.380 0.868 RESID 62 (E): H 8.841 8.841 8.701 0.140 RESID 63 (E): N 118.090 118.090 119.119 -1.029 RESID 63 (E): HA 4.028 4.028 3.882 0.146 RESID 63 (E): CA 60.752 60.752 58.937 1.815 RESID 63 (E): CB 28.324 28.324 29.024 -0.700 RESID 63 (E): H 8.535 8.535 8.379 0.156 RESID 64 (K): N 119.720 119.720 119.806 -0.086 RESID 64 (K): HA 4.082 4.082 4.148 -0.066 RESID 64 (K): CA 59.184 59.184 58.841 0.343 RESID 64 (K): CB 31.758 31.758 32.403 -0.645 RESID 64 (K): H 9.107 9.107 8.077 1.030 RESID 65 (A): N 120.030 120.030 122.091 -2.061 RESID 65 (A): HA 3.918 3.918 4.143 -0.225 RESID 65 (A): CA 55.934 55.934 55.285 0.649 RESID 65 (A): CB 19.589 19.589 18.089 1.500 RESID 65 (A): H 8.179 8.179 8.044 0.135 RESID 66 (W): N 116.210 116.210 119.233 -3.023 RESID 66 (W): HA 3.974 3.974 4.326 -0.352 RESID 66 (W): CA 61.302 61.302 60.174 1.128 RESID 66 (W): CB 28.955 28.955 28.252 0.703 RESID 66 (W): H 7.900 7.900 7.733 0.167 RESID 67 (A): N 119.640 119.640 121.661 -2.021 RESID 67 (A): HA 4.031 4.031 3.971 0.060 RESID 67 (A): CA 55.612 55.612 55.337 0.275 RESID 67 (A): CB 18.106 18.106 18.303 -0.197 RESID 67 (A): H 7.754 7.754 7.692 0.062 RESID 68 (M): N 118.260 118.260 116.767 1.493 RESID 68 (M): HA 4.262 4.262 4.309 -0.047 RESID 68 (M): CA 58.647 58.647 56.922 1.725 RESID 68 (M): CB 34.369 34.369 31.857 2.512 RESID 68 (M): H 8.500 8.500 7.907 0.593 RESID 69 (A): N 120.358 120.358 122.856 -2.498 RESID 69 (A): HA 3.573 3.573 3.994 -0.421 RESID 69 (A): CA 55.629 55.629 54.922 0.707 RESID 69 (A): CB 17.713 17.713 18.398 -0.685 RESID 69 (A): H 7.922 7.922 8.164 -0.242 RESID 70 (V): N 114.916 114.916 118.035 -3.119 RESID 70 (V): HA 3.403 3.403 3.377 0.026 RESID 70 (V): CA 67.934 67.934 65.695 2.239 RESID 70 (V): CB 32.288 32.288 31.898 0.390 RESID 70 (V): H 8.202 8.202 7.999 0.203 RESID 71 (W): N 118.400 118.400 120.912 -2.512 RESID 71 (W): HA 4.137 4.137 4.268 -0.131 RESID 71 (W): CA 62.262 62.262 61.417 0.845 RESID 71 (W): CB 29.242 29.242 29.751 -0.509 RESID 71 (W): H 7.806 7.806 7.638 0.168 RESID 72 (I): N 119.430 119.430 119.646 -0.216 RESID 72 (I): HA 3.122 3.122 3.683 -0.561 RESID 72 (I): CA 65.863 65.863 64.846 1.017 RESID 72 (I): CB 36.670 36.670 38.053 -1.383 RESID 72 (I): H 8.654 8.654 7.530 1.124 RESID 73 (F): N 118.760 118.760 118.775 -0.015 RESID 73 (F): HA 4.514 4.514 4.119 0.395 RESID 73 (F): CA 59.154 59.154 59.541 -0.387 RESID 73 (F): CB 37.321 37.321 37.175 0.146 RESID 73 (F): H 9.015 9.015 7.035 1.980 RESID 74 (A): N 118.190 118.190 120.053 -1.863 RESID 74 (A): HA 3.661 3.661 3.967 -0.306 RESID 74 (A): CA 55.162 55.162 54.542 0.620 RESID 74 (A): CB 17.151 17.151 17.604 -0.453 RESID 74 (A): H 7.363 7.363 7.678 -0.315 RESID 75 (A): N 122.920 122.920 122.770 0.150 RESID 75 (A): HA 3.735 3.735 3.881 -0.146 RESID 75 (A): CA 54.626 54.626 54.273 0.353 RESID 75 (A): CB 17.577 17.577 18.457 -0.880 RESID 75 (A): H 7.640 7.640 7.230 0.410 RESID 76 (I): N 108.850 108.850 111.452 -2.602 RESID 76 (I): HA 4.496 4.496 4.140 0.356 RESID 76 (I): CA 60.678 60.678 60.843 -0.165 RESID 76 (I): CB 37.392 37.392 36.644 0.748 RESID 76 (I): H 7.901 7.901 7.437 0.464 RESID 77 (N): N 116.232 116.232 118.683 -2.451 RESID 77 (N): HA 4.258 4.258 4.343 -0.085 RESID 77 (N): CA 55.070 55.070 54.266 0.804 RESID 77 (N): CB 36.918 36.918 37.408 -0.490 RESID 77 (N): H 7.865 7.865 7.622 0.242 RESID 78 (R): N 118.810 118.810 119.922 -1.112 RESID 78 (R): HA 4.968 4.968 4.547 0.421 RESID 78 (R): CA 50.923 50.923 54.456 -3.533 RESID 78 (R): CB 26.617 26.617 31.035 -4.418 RESID 78 (R): H 8.325 8.325 7.789 0.536 RESID 79 (R): N 122.270 122.270 122.961 -0.691 RESID 79 (R): HA 3.911 3.911 3.977 -0.066 RESID 79 (R): CA 59.194 59.194 60.142 -0.948 RESID 79 (R): CB 29.558 29.558 29.774 -0.216 RESID 79 (R): H 8.171 8.171 8.678 -0.507 RESID 80 (D): N 117.180 117.180 117.599 -0.419 RESID 80 (D): HA 3.859 3.859 4.378 -0.519 RESID 80 (D): CA 56.165 56.165 57.228 -1.063 RESID 80 (D): CB 38.372 38.372 40.300 -1.929 RESID 80 (D): H 9.124 9.124 8.472 0.652 RESID 81 (L): N 120.540 120.540 119.971 0.569 RESID 81 (L): HA 3.839 3.839 4.061 -0.222 RESID 81 (L): CA 56.763 56.763 57.241 -0.478 RESID 81 (L): CB 40.289 40.289 41.996 -1.707 RESID 81 (L): H 7.267 7.267 8.227 -0.960 RESID 82 (Y): N 119.140 119.140 120.121 -0.981 RESID 82 (Y): HA 4.159 4.159 4.282 -0.123 RESID 82 (Y): CA 62.239 62.239 60.560 1.679 RESID 82 (Y): CB 38.691 38.691 38.074 0.617 RESID 82 (Y): H 8.041 8.041 7.987 0.054 RESID 83 (E): N 115.620 115.620 118.837 -3.217 RESID 83 (E): HA 3.696 3.696 3.615 0.081 RESID 83 (E): CA 59.080 59.080 59.322 -0.241 RESID 83 (E): CB 29.137 29.137 28.975 0.162 RESID 83 (E): H 8.194 8.194 7.749 0.445 RESID 84 (K): N 118.080 118.080 119.159 -1.079 RESID 84 (K): HA 3.917 3.917 4.136 -0.219 RESID 84 (K): CA 59.764 59.764 58.842 0.922 RESID 84 (K): CB 33.374 33.374 32.493 0.881 RESID 84 (K): H 7.446 7.446 7.471 -0.025 RESID 85 (A): N 120.470 120.470 122.572 -2.102 RESID 85 (A): HA 4.123 4.123 3.893 0.230 RESID 85 (A): CA 55.110 55.110 55.210 -0.100 RESID 85 (A): CB 18.382 18.382 18.195 0.187 RESID 85 (A): H 8.651 8.651 8.335 0.316 RESID 86 (K): N 117.610 117.610 117.167 0.443 RESID 86 (K): HA 4.010 4.010 4.068 -0.058 RESID 86 (K): CA 59.169 59.169 58.873 0.296 RESID 86 (K): CB 31.791 31.791 32.473 -0.682 RESID 86 (K): H 8.059 8.059 7.882 0.177 RESID 87 (R): N 116.900 116.900 116.782 0.118 RESID 87 (R): HA 4.165 4.165 4.223 -0.058 RESID 87 (R): CA 57.700 57.700 58.185 -0.485 RESID 87 (R): CB 30.316 30.316 30.676 -0.360 RESID 87 (R): H 7.196 7.196 7.567 -0.371 RESID 88 (D): N 119.290 119.290 117.339 1.951 RESID 88 (D): HA 4.694 4.694 4.683 0.011 RESID 88 (D): CA 53.669 53.669 54.581 -0.912 RESID 88 (D): CB 42.419 42.419 42.167 0.252 RESID 88 (D): H 7.507 7.507 7.920 -0.413 RESID 89 (E): N 119.970 119.970 121.625 -1.655 RESID 89 (E): HA 3.404 3.404 4.425 -1.021 RESID 89 (E): CA 54.435 54.435 54.441 -0.006 RESID 89 (E): CB 28.221 28.221 29.504 -1.283 RESID 89 (E): H 7.337 7.337 7.710 -0.373 RESID 90 (P): HA 4.206 4.206 4.469 -0.263 RESID 90 (P): CA 63.256 63.256 62.815 0.441 RESID 90 (P): CB 31.793 31.793 32.565 -0.772 N HA C CA CB H RESID 3 (S): -3.844 0.190 ----- -0.633 0.380 0.435 RESID 4 (T): -2.880 -0.038 ----- -0.429 -0.338 0.057 RESID 5 (R): 1.141 -0.080 ----- -0.586 0.405 -0.094 RESID 6 (C): 2.916 0.067 ----- -2.203 -0.162 0.147 RESID 7 (K): 2.100 -0.068 ----- 0.466 0.622 1.095 RESID 8 (L): 0.835 -0.219 ----- 0.346 0.061 0.322 RESID 9 (A): -2.010 -0.252 ----- 0.708 0.125 0.172 RESID 10 (R): -1.578 0.003 ----- -0.621 -0.312 -0.131 RESID 11 (Y): -2.267 0.151 ----- 0.323 0.015 0.210 RESID 12 (L): -0.650 0.025 ----- 0.205 -0.262 -0.028 RESID 13 (E): 0.365 -0.923 ----- -0.379 -1.265 0.327 RESID 14 (D): -1.491 0.164 ----- -1.008 -2.116 -0.644 RESID 15 (L): -0.270 -0.008 ----- 0.206 -1.395 0.135 RESID 16 (E): 1.114 0.362 ----- -0.540 -1.923 0.237 RESID 17 (D): -1.114 -0.017 ----- 1.338 0.163 0.050 RESID 18 (V): -1.202 0.021 ----- -0.134 -0.043 0.527 RESID 19 (D): 0.969 0.215 ----- 0.340 1.029 -0.666 RESID 20 (L): 1.251 0.159 ----- 0.208 -0.969 0.456 RESID 21 (K): 0.327 0.026 ----- 0.692 0.070 0.227 RESID 22 (K): -0.172 0.034 ----- 0.751 1.295 0.206 RESID 23 (F): 1.816 -0.338 ----- -0.401 1.213 1.056 RESID 24 (K): -1.765 -0.319 ----- 1.559 0.782 0.995 RESID 25 (M): -2.112 -0.186 ----- 0.306 -0.492 0.015 RESID 26 (H): -3.645 -0.033 ----- 0.138 -0.542 -0.168 RESID 27 (L): -0.186 0.109 ----- -0.199 0.961 0.376 RESID 28 (E): -0.597 0.197 ----- -1.474 -1.268 -0.384 RESID 29 (D): -0.848 0.131 ----- -1.564 -1.860 -0.295 RESID 30 (Y): 1.197 0.086 ----- 2.148 0.615 -0.624 RESID 32 (P): ----- -0.030 ----- 0.376 -1.568 ----- RESID 33 (Q): -0.985 -0.024 ----- -0.890 -0.144 -0.093 RESID 34 (K): 2.497 -0.253 ----- 1.363 -0.990 0.276 RESID 35 (G): -0.107 ----- ----- 0.716 ----- 0.155 RESID 36 (C): -1.028 0.359 ----- 0.080 1.903 -0.107 RESID 37 (I): -1.884 0.227 ----- -0.598 0.104 0.938 RESID 38 (P): ----- -0.155 ----- -0.126 0.327 ----- RESID 39 (L): -4.065 -0.433 ----- -0.420 0.227 -0.650 RESID 40 (P): ----- -0.137 ----- -0.327 -0.320 ----- RESID 41 (R): 1.281 -0.192 ----- 0.638 0.128 0.361 RESID 42 (G): 0.763 ----- ----- 0.467 ----- 0.201 RESID 43 (Q): -2.373 -0.182 ----- -0.124 1.604 0.300 RESID 44 (T): -0.632 0.209 ----- 1.240 -0.652 -0.137 RESID 45 (E): -0.865 -0.337 ----- 0.969 0.404 -0.002 RESID 46 (K): -2.190 -0.044 ----- 0.177 0.198 -0.371 RESID 47 (A): -0.930 -0.104 ----- 0.677 -0.030 -0.334 RESID 48 (D): -0.957 0.143 ----- -0.943 -3.202 0.370 RESID 49 (H): -5.378 -0.294 ----- 1.294 -0.684 -0.125 RESID 50 (V): -2.116 -0.063 ----- -0.730 0.193 0.504 RESID 51 (D): 2.688 0.115 ----- -0.118 -1.410 0.471 RESID 52 (L): 0.792 -0.064 ----- -0.470 0.106 0.231 RESID 53 (A): 1.982 -0.200 ----- 0.584 0.136 -0.272 RESID 54 (T): -3.649 -0.357 ----- 0.527 0.190 0.047 RESID 55 (L): 0.508 0.005 ----- -0.016 1.415 0.471 RESID 56 (M): -3.122 -0.542 ----- 1.156 1.534 0.663 RESID 57 (I): 0.842 -0.261 ----- -0.302 0.430 -0.103 RESID 58 (D): 2.488 -0.086 ----- -0.764 -3.650 1.223 RESID 59 (F): -4.558 -0.235 ----- 1.208 0.438 -0.098 RESID 60 (N): -2.558 -0.725 ----- 0.539 2.764 -0.245 RESID 61 (G): 3.774 ----- ----- 0.093 ----- 1.034 RESID 62 (E): -3.696 0.110 ----- 2.958 0.868 0.140 RESID 63 (E): -1.029 0.146 ----- 1.815 -0.700 0.156 RESID 64 (K): -0.086 -0.066 ----- 0.343 -0.645 1.030 RESID 65 (A): -2.061 -0.225 ----- 0.649 1.500 0.135 RESID 66 (W): -3.023 -0.352 ----- 1.128 0.703 0.167 RESID 67 (A): -2.021 0.060 ----- 0.275 -0.197 0.062 RESID 68 (M): 1.493 -0.047 ----- 1.725 2.512 0.593 RESID 69 (A): -2.498 -0.421 ----- 0.707 -0.685 -0.242 RESID 70 (V): -3.119 0.026 ----- 2.239 0.390 0.203 RESID 71 (W): -2.512 -0.131 ----- 0.845 -0.509 0.168 RESID 72 (I): -0.216 -0.561 ----- 1.017 -1.383 1.124 RESID 73 (F): -0.015 0.395 ----- -0.387 0.146 1.980 RESID 74 (A): -1.863 -0.306 ----- 0.620 -0.453 -0.315 RESID 75 (A): 0.150 -0.146 ----- 0.353 -0.880 0.410 RESID 76 (I): -2.602 0.356 ----- -0.165 0.748 0.464 RESID 77 (N): -2.451 -0.085 ----- 0.804 -0.490 0.242 RESID 78 (R): -1.112 0.421 ----- -3.533 -4.418 0.536 RESID 79 (R): -0.691 -0.066 ----- -0.948 -0.216 -0.507 RESID 80 (D): -0.419 -0.519 ----- -1.063 -1.929 0.652 RESID 81 (L): 0.569 -0.222 ----- -0.478 -1.707 -0.960 RESID 82 (Y): -0.981 -0.123 ----- 1.679 0.617 0.054 RESID 83 (E): -3.217 0.081 ----- -0.241 0.162 0.445 RESID 84 (K): -1.079 -0.219 ----- 0.922 0.881 -0.025 RESID 85 (A): -2.102 0.230 ----- -0.100 0.187 0.316 RESID 86 (K): 0.443 -0.058 ----- 0.296 -0.682 0.177 RESID 87 (R): 0.118 -0.058 ----- -0.485 -0.360 -0.371 RESID 88 (D): 1.951 0.011 ----- -0.912 0.252 -0.413 RESID 89 (E): -1.655 -1.021 ----- -0.006 -1.283 -0.373 RESID 90 (P): ----- -0.263 ----- 0.441 -0.772 ----- DATA CS_STAT_INFO N RMS: 2.040 ppm Count: 83 Average Difference: 0.796 +/- 1.890 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 91 Average Difference: 0.078 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.979 ppm Count: 88 Average Difference: -0.183 +/- 0.967 ppm DATA CS_STAT_INFO CB RMS: 1.189 ppm Count: 85 Average Difference: 0.168 +/- 1.184 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 83 Average Difference: -0.176 +/- 0.489 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.156 4.156 4.661 -0.505 RESID 2 (A): CA 51.703 51.703 51.952 -0.249 RESID 2 (A): CB 19.641 19.641 19.693 -0.052 RESID 3 (S): N 115.850 115.850 119.772 -3.922 RESID 3 (S): HA 4.696 4.696 4.564 0.132 RESID 3 (S): CA 57.756 57.756 58.642 -0.886 RESID 3 (S): CB 64.325 64.325 63.997 0.328 RESID 3 (S): H 8.757 8.757 8.432 0.325 RESID 4 (T): N 118.590 118.590 120.312 -1.722 RESID 4 (T): HA 4.213 4.213 4.324 -0.111 RESID 4 (T): CA 64.714 64.714 64.950 -0.236 RESID 4 (T): CB 68.864 68.864 69.278 -0.414 RESID 4 (T): H 8.854 8.854 8.646 0.208 RESID 5 (R): N 122.240 122.240 121.016 1.224 RESID 5 (R): HA 3.969 3.969 3.973 -0.004 RESID 5 (R): CA 59.259 59.259 60.337 -1.078 RESID 5 (R): CB 30.271 30.271 29.260 1.011 RESID 5 (R): H 8.535 8.535 8.640 -0.105 RESID 6 (C): N 118.400 118.400 115.690 2.710 RESID 6 (C): HA 4.247 4.247 4.293 -0.046 RESID 6 (C): CA 61.224 61.224 60.930 0.294 RESID 6 (C): CB 27.203 27.203 26.768 0.435 RESID 6 (C): H 8.174 8.174 8.217 -0.043 RESID 7 (K): N 123.084 123.084 121.887 1.197 RESID 7 (K): HA 4.068 4.068 4.037 0.031 RESID 7 (K): CA 59.684 59.684 59.529 0.155 RESID 7 (K): CB 32.837 32.837 32.333 0.504 RESID 7 (K): H 8.395 8.395 7.225 1.170 RESID 8 (L): N 120.110 120.110 118.827 1.283 RESID 8 (L): HA 3.974 3.974 4.129 -0.155 RESID 8 (L): CA 58.238 58.238 57.901 0.337 RESID 8 (L): CB 41.454 41.454 41.234 0.220 RESID 8 (L): H 8.546 8.546 8.474 0.072 RESID 9 (A): N 118.910 118.910 121.184 -2.274 RESID 9 (A): HA 3.876 3.876 4.037 -0.161 RESID 9 (A): CA 55.636 55.636 55.217 0.420 RESID 9 (A): CB 18.575 18.575 18.113 0.462 RESID 9 (A): H 8.076 8.076 7.663 0.413 RESID 10 (R): N 116.760 116.760 118.969 -2.209 RESID 10 (R): HA 3.952 3.952 4.022 -0.070 RESID 10 (R): CA 58.710 58.710 58.686 0.024 RESID 10 (R): CB 29.724 29.724 29.458 0.266 RESID 10 (R): H 7.556 7.556 7.718 -0.162 RESID 11 (Y): N 117.102 117.102 119.272 -2.170 RESID 11 (Y): HA 4.347 4.347 4.239 0.108 RESID 11 (Y): CA 61.698 61.698 61.939 -0.241 RESID 11 (Y): CB 38.308 38.308 38.450 -0.142 RESID 11 (Y): H 7.510 7.510 7.474 0.036 RESID 12 (L): N 116.791 116.791 116.739 0.052 RESID 12 (L): HA 3.897 3.897 3.996 -0.099 RESID 12 (L): CA 57.576 57.576 57.086 0.490 RESID 12 (L): CB 40.946 40.946 41.558 -0.612 RESID 12 (L): H 7.893 7.893 7.954 -0.061 RESID 13 (E): N 117.866 117.866 119.560 -1.694 RESID 13 (E): HA 3.248 3.248 4.209 -0.961 RESID 13 (E): CA 57.666 57.666 58.172 -0.506 RESID 13 (E): CB 28.253 28.253 29.795 -1.542 RESID 13 (E): H 7.975 7.975 8.219 -0.244 RESID 14 (D): N 116.190 116.190 118.019 -1.829 RESID 14 (D): HA 4.637 4.637 4.493 0.144 RESID 14 (D): CA 54.135 54.135 55.250 -1.115 RESID 14 (D): CB 38.654 38.654 40.742 -2.088 RESID 14 (D): H 7.293 7.293 7.871 -0.578 RESID 15 (L): N 119.530 119.530 119.076 0.454 RESID 15 (L): HA 4.309 4.309 4.373 -0.064 RESID 15 (L): CA 54.689 54.689 53.991 0.698 RESID 15 (L): CB 41.930 41.930 42.987 -1.057 RESID 15 (L): H 7.301 7.301 7.178 0.123 RESID 16 (E): N 121.840 121.840 119.805 2.035 RESID 16 (E): HA 4.516 4.516 4.193 0.323 RESID 16 (E): CA 55.806 55.806 56.593 -0.787 RESID 16 (E): CB 29.232 29.232 30.380 -1.148 RESID 16 (E): H 8.837 8.837 8.473 0.364 RESID 17 (D): N 122.070 122.070 121.691 0.379 RESID 17 (D): HA 4.349 4.349 4.350 -0.001 RESID 17 (D): CA 58.768 58.768 57.679 1.089 RESID 17 (D): CB 40.358 40.358 40.935 -0.577 RESID 17 (D): H 8.951 8.951 8.694 0.257 RESID 18 (V): N 118.150 118.150 119.777 -1.627 RESID 18 (V): HA 3.859 3.859 3.859 -0.000 RESID 18 (V): CA 65.986 65.986 65.381 0.605 RESID 18 (V): CB 31.543 31.543 31.619 -0.076 RESID 18 (V): H 8.613 8.613 7.776 0.837 RESID 19 (D): N 120.600 120.600 118.342 2.258 RESID 19 (D): HA 4.706 4.706 4.480 0.226 RESID 19 (D): CA 56.820 56.820 56.993 -0.173 RESID 19 (D): CB 41.858 41.858 40.389 1.469 RESID 19 (D): H 7.358 7.358 8.650 -1.292 RESID 20 (L): N 123.020 123.020 119.857 3.163 RESID 20 (L): HA 4.147 4.147 4.079 0.068 RESID 20 (L): CA 58.115 58.115 57.357 0.758 RESID 20 (L): CB 40.919 40.919 41.881 -0.962 RESID 20 (L): H 8.635 8.635 7.707 0.928 RESID 21 (K): N 119.120 119.120 119.360 -0.240 RESID 21 (K): HA 4.032 4.032 4.042 -0.010 RESID 21 (K): CA 60.340 60.340 59.423 0.917 RESID 21 (K): CB 32.291 32.291 32.218 0.073 RESID 21 (K): H 7.914 7.914 7.791 0.123 RESID 22 (K): N 118.660 118.660 118.786 -0.126 RESID 22 (K): HA 4.180 4.180 4.169 0.011 RESID 22 (K): CA 60.179 60.179 59.253 0.926 RESID 22 (K): CB 33.615 33.615 32.334 1.281 RESID 22 (K): H 7.715 7.715 7.593 0.122 RESID 23 (F): N 123.360 123.360 121.275 2.085 RESID 23 (F): HA 3.971 3.971 4.292 -0.321 RESID 23 (F): CA 61.390 61.390 61.543 -0.153 RESID 23 (F): CB 40.453 40.453 39.339 1.114 RESID 23 (F): H 9.148 9.148 7.985 1.163 RESID 24 (K): N 117.660 117.660 119.816 -2.156 RESID 24 (K): HA 3.775 3.775 4.051 -0.276 RESID 24 (K): CA 61.215 61.215 59.862 1.353 RESID 24 (K): CB 33.307 33.307 32.489 0.818 RESID 24 (K): H 8.750 8.750 7.739 1.011 RESID 25 (M): N 118.140 118.140 118.030 0.110 RESID 25 (M): HA 3.955 3.955 4.129 -0.174 RESID 25 (M): CA 59.261 59.261 59.066 0.196 RESID 25 (M): CB 32.276 32.276 32.669 -0.393 RESID 25 (M): H 8.005 8.005 7.787 0.218 RESID 26 (H): N 114.610 114.610 119.343 -4.733 RESID 26 (H): HA 4.321 4.321 4.295 0.026 RESID 26 (H): CA 59.208 59.208 59.705 -0.497 RESID 26 (H): CB 29.572 29.572 29.698 -0.126 RESID 26 (H): H 7.779 7.779 7.747 0.032 RESID 27 (L): N 119.460 119.460 117.522 1.938 RESID 27 (L): HA 4.001 4.001 4.239 -0.238 RESID 27 (L): CA 57.746 57.746 57.239 0.506 RESID 27 (L): CB 42.906 42.906 41.867 1.038 RESID 27 (L): H 7.954 7.954 7.329 0.625 RESID 28 (E): N 116.810 116.810 118.025 -1.215 RESID 28 (E): HA 4.303 4.303 4.247 0.056 RESID 28 (E): CA 57.240 57.240 58.018 -0.778 RESID 28 (E): CB 28.501 28.501 29.453 -0.952 RESID 28 (E): H 7.870 7.870 7.576 0.294 RESID 29 (D): N 116.732 116.732 119.540 -2.808 RESID 29 (D): HA 4.868 4.868 4.662 0.206 RESID 29 (D): CA 52.127 52.127 53.775 -1.648 RESID 29 (D): CB 38.930 38.930 40.390 -1.460 RESID 29 (D): H 7.548 7.548 7.805 -0.257 RESID 30 (Y): N 125.460 125.460 120.866 4.594 RESID 30 (Y): HA 4.334 4.334 4.532 -0.198 RESID 30 (Y): CA 58.750 58.750 56.353 2.397 RESID 30 (Y): CB 39.049 39.049 38.984 0.065 RESID 30 (Y): H 6.837 6.837 7.420 -0.583 RESID 32 (P): HA 4.533 4.533 4.482 0.051 RESID 32 (P): CA 63.322 63.322 63.461 -0.139 RESID 32 (P): CB 31.329 31.329 32.162 -0.833 RESID 33 (Q): N 120.060 120.060 123.556 -3.496 RESID 33 (Q): HA 4.287 4.287 4.261 0.026 RESID 33 (Q): CA 56.012 56.012 55.670 0.341 RESID 33 (Q): CB 29.730 29.730 29.100 0.630 RESID 33 (Q): H 8.453 8.453 8.532 -0.079 RESID 34 (K): N 121.020 121.020 118.540 2.480 RESID 34 (K): HA 4.127 4.127 4.110 0.017 RESID 34 (K): CA 57.248 57.248 56.374 0.874 RESID 34 (K): CB 31.837 31.837 31.815 0.022 RESID 34 (K): H 8.376 8.376 8.263 0.113 RESID 35 (G): N 110.370 110.370 108.793 1.577 RESID 35 (G): CA 45.999 45.999 44.827 1.172 RESID 35 (G): H 8.630 8.630 8.278 0.352 RESID 36 (C): N 117.850 117.850 121.916 -4.066 RESID 36 (C): HA 4.684 4.684 4.586 0.098 RESID 36 (C): CA 58.492 58.492 59.103 -0.611 RESID 36 (C): CB 29.919 29.919 28.494 1.425 RESID 36 (C): H 7.855 7.855 8.060 -0.205 RESID 37 (I): N 125.540 125.540 127.049 -1.509 RESID 37 (I): HA 4.604 4.604 4.332 0.272 RESID 37 (I): CA 58.243 58.243 59.127 -0.883 RESID 37 (I): CB 39.328 39.328 39.112 0.216 RESID 37 (I): H 9.362 9.362 8.341 1.021 RESID 38 (P): HA 4.350 4.350 4.426 -0.076 RESID 38 (P): CA 62.245 62.245 62.188 0.057 RESID 38 (P): CB 32.460 32.460 32.162 0.298 RESID 39 (L): N 120.950 120.950 123.566 -2.616 RESID 39 (L): HA 3.890 3.890 4.367 -0.477 RESID 39 (L): CA 52.353 52.353 52.531 -0.178 RESID 39 (L): CB 41.378 41.378 40.642 0.736 RESID 39 (L): H 7.503 7.503 8.234 -0.731 RESID 40 (P): HA 4.350 4.350 4.422 -0.072 RESID 40 (P): CA 62.301 62.301 62.681 -0.380 RESID 40 (P): CB 32.248 32.248 32.547 -0.299 RESID 41 (R): N 127.030 127.030 126.150 0.880 RESID 41 (R): HA 3.828 3.828 3.908 -0.080 RESID 41 (R): CA 60.704 60.704 60.208 0.496 RESID 41 (R): CB 30.281 30.281 30.052 0.229 RESID 41 (R): H 8.997 8.997 8.790 0.207 RESID 42 (G): N 106.770 106.770 106.649 0.121 RESID 42 (G): CA 47.505 47.505 46.853 0.652 RESID 42 (G): H 8.820 8.820 8.591 0.229 RESID 43 (Q): N 118.070 118.070 120.721 -2.651 RESID 43 (Q): HA 4.014 4.014 4.130 -0.116 RESID 43 (Q): CA 58.697 58.697 58.487 0.210 RESID 43 (Q): CB 29.820 29.820 28.378 1.442 RESID 43 (Q): H 7.724 7.724 8.235 -0.511 RESID 44 (T): N 115.670 115.670 115.670 0.000 RESID 44 (T): HA 4.220 4.220 4.085 0.135 RESID 44 (T): CA 67.781 67.781 66.304 1.477 RESID 44 (T): CB 67.781 67.781 68.702 -0.921 RESID 44 (T): H 7.641 7.641 8.107 -0.466 RESID 45 (E): N 119.340 119.340 121.037 -1.697 RESID 45 (E): HA 3.750 3.750 4.111 -0.361 RESID 45 (E): CA 59.829 59.829 58.802 1.027 RESID 45 (E): CB 29.325 29.325 28.807 0.518 RESID 45 (E): H 8.412 8.412 8.328 0.084 RESID 46 (K): N 115.700 115.700 118.797 -3.097 RESID 46 (K): HA 4.172 4.172 4.155 0.017 RESID 46 (K): CA 56.837 56.837 56.441 0.396 RESID 46 (K): CB 33.281 33.281 32.726 0.555 RESID 46 (K): H 7.289 7.289 7.726 -0.437 RESID 47 (A): N 121.880 121.880 122.524 -0.644 RESID 47 (A): HA 4.287 4.287 4.265 0.022 RESID 47 (A): CA 53.101 53.101 52.674 0.427 RESID 47 (A): CB 19.676 19.676 19.331 0.345 RESID 47 (A): H 7.072 7.072 7.045 0.027 RESID 48 (D): N 121.440 121.440 121.453 -0.013 RESID 48 (D): HA 4.663 4.663 4.678 -0.015 RESID 48 (D): CA 52.046 52.046 53.055 -1.009 RESID 48 (D): CB 39.703 39.703 42.715 -3.012 RESID 48 (D): H 8.654 8.654 8.271 0.383 RESID 49 (H): N 112.540 112.540 118.536 -5.996 RESID 49 (H): HA 3.972 3.972 4.322 -0.350 RESID 49 (H): CA 60.276 60.276 59.098 1.178 RESID 49 (H): CB 28.741 28.741 29.760 -1.019 RESID 49 (H): H 8.316 8.316 8.937 -0.621 RESID 50 (V): N 117.460 117.460 118.152 -0.692 RESID 50 (V): HA 3.677 3.677 3.741 -0.064 RESID 50 (V): CA 65.823 65.823 66.351 -0.528 RESID 50 (V): CB 31.803 31.803 31.072 0.731 RESID 50 (V): H 7.610 7.610 7.550 0.060 RESID 51 (D): N 121.430 121.430 120.035 1.395 RESID 51 (D): HA 4.435 4.435 4.413 0.022 RESID 51 (D): CA 56.592 56.592 56.987 -0.395 RESID 51 (D): CB 39.415 39.415 40.736 -1.321 RESID 51 (D): H 8.490 8.490 8.027 0.463 RESID 52 (L): N 121.030 121.030 120.533 0.497 RESID 52 (L): HA 3.967 3.967 3.899 0.068 RESID 52 (L): CA 57.677 57.677 57.800 -0.124 RESID 52 (L): CB 41.708 41.708 41.743 -0.035 RESID 52 (L): H 8.649 8.649 8.432 0.217 RESID 53 (A): N 120.440 120.440 119.416 1.024 RESID 53 (A): HA 3.935 3.935 3.992 -0.057 RESID 53 (A): CA 55.598 55.598 54.773 0.826 RESID 53 (A): CB 18.094 18.094 18.295 -0.201 RESID 53 (A): H 7.423 7.423 7.625 -0.202 RESID 54 (T): N 113.210 113.210 116.128 -2.918 RESID 54 (T): HA 3.712 3.712 4.100 -0.388 RESID 54 (T): CA 66.864 66.864 66.820 0.044 RESID 54 (T): CB 68.868 68.868 68.583 0.285 RESID 54 (T): H 7.683 7.683 7.459 0.224 RESID 55 (L): N 122.800 122.800 122.265 0.535 RESID 55 (L): HA 4.174 4.174 4.274 -0.100 RESID 55 (L): CA 58.403 58.403 58.081 0.322 RESID 55 (L): CB 43.038 43.038 41.487 1.551 RESID 55 (L): H 8.314 8.314 8.063 0.251 RESID 56 (M): N 115.790 115.790 118.203 -2.413 RESID 56 (M): HA 3.831 3.831 4.053 -0.222 RESID 56 (M): CA 60.849 60.849 59.868 0.981 RESID 56 (M): CB 34.668 34.668 32.770 1.897 RESID 56 (M): H 8.379 8.379 7.641 0.738 RESID 57 (I): N 120.370 120.370 119.163 1.207 RESID 57 (I): HA 3.437 3.437 3.676 -0.239 RESID 57 (I): CA 64.850 64.850 64.743 0.107 RESID 57 (I): CB 38.352 38.352 37.716 0.636 RESID 57 (I): H 8.007 8.007 7.622 0.385 RESID 58 (D): N 122.569 122.569 120.517 2.052 RESID 58 (D): HA 4.347 4.347 4.392 -0.045 RESID 58 (D): CA 56.662 56.662 57.430 -0.768 RESID 58 (D): CB 37.910 37.910 41.149 -3.239 RESID 58 (D): H 9.271 9.271 8.102 1.169 RESID 59 (F): N 114.340 114.340 117.984 -3.644 RESID 59 (F): HA 4.224 4.224 4.445 -0.221 RESID 59 (F): CA 61.376 61.376 60.619 0.757 RESID 59 (F): CB 40.530 40.530 39.450 1.081 RESID 59 (F): H 8.025 8.025 8.472 -0.447 RESID 60 (N): N 112.830 112.830 115.022 -2.192 RESID 60 (N): HA 4.132 4.132 4.769 -0.637 RESID 60 (N): CA 54.614 54.614 54.050 0.564 RESID 60 (N): CB 42.960 42.960 40.781 2.179 RESID 60 (N): H 7.601 7.601 7.912 -0.311 RESID 61 (G): N 110.840 110.840 108.127 2.713 RESID 61 (G): CA 44.742 44.742 44.596 0.146 RESID 61 (G): H 8.626 8.626 7.652 0.974 RESID 62 (E): N 117.990 117.990 121.650 -3.660 RESID 62 (E): HA 3.932 3.932 3.995 -0.063 RESID 62 (E): CA 61.739 61.739 59.328 2.411 RESID 62 (E): CB 30.248 30.248 29.796 0.452 RESID 62 (E): H 8.841 8.841 8.898 -0.057 RESID 63 (E): N 118.090 118.090 119.066 -0.976 RESID 63 (E): HA 4.028 4.028 4.224 -0.196 RESID 63 (E): CA 60.752 60.752 59.374 1.378 RESID 63 (E): CB 28.324 28.324 29.105 -0.781 RESID 63 (E): H 8.535 8.535 8.794 -0.259 RESID 64 (K): N 119.720 119.720 119.909 -0.189 RESID 64 (K): HA 4.082 4.082 4.205 -0.123 RESID 64 (K): CA 59.184 59.184 58.785 0.399 RESID 64 (K): CB 31.758 31.758 32.397 -0.639 RESID 64 (K): H 9.107 9.107 8.057 1.050 RESID 65 (A): N 120.030 120.030 122.780 -2.750 RESID 65 (A): HA 3.918 3.918 4.046 -0.128 RESID 65 (A): CA 55.934 55.934 55.156 0.778 RESID 65 (A): CB 19.589 19.589 18.171 1.418 RESID 65 (A): H 8.179 8.179 8.021 0.158 RESID 66 (W): N 116.210 116.210 118.782 -2.572 RESID 66 (W): HA 3.974 3.974 4.192 -0.218 RESID 66 (W): CA 61.302 61.302 61.003 0.299 RESID 66 (W): CB 28.955 28.955 29.325 -0.370 RESID 66 (W): H 7.900 7.900 7.605 0.295 RESID 67 (A): N 119.640 119.640 121.717 -2.077 RESID 67 (A): HA 4.031 4.031 3.993 0.038 RESID 67 (A): CA 55.612 55.612 55.109 0.503 RESID 67 (A): CB 18.106 18.106 18.172 -0.066 RESID 67 (A): H 7.754 7.754 7.799 -0.045 RESID 68 (M): N 118.260 118.260 117.248 1.012 RESID 68 (M): HA 4.262 4.262 4.148 0.114 RESID 68 (M): CA 58.647 58.647 59.163 -0.516 RESID 68 (M): CB 34.369 34.369 32.786 1.583 RESID 68 (M): H 8.500 8.500 8.420 0.080 RESID 69 (A): N 120.358 120.358 122.622 -2.264 RESID 69 (A): HA 3.573 3.573 3.941 -0.368 RESID 69 (A): CA 55.629 55.629 55.133 0.496 RESID 69 (A): CB 17.713 17.713 18.361 -0.648 RESID 69 (A): H 7.922 7.922 8.240 -0.318 RESID 70 (V): N 114.916 114.916 115.726 -0.810 RESID 70 (V): HA 3.403 3.403 3.647 -0.244 RESID 70 (V): CA 67.934 67.934 65.216 2.718 RESID 70 (V): CB 32.288 32.288 31.005 1.284 RESID 70 (V): H 8.202 8.202 8.229 -0.027 RESID 71 (W): N 118.400 118.400 122.887 -4.487 RESID 71 (W): HA 4.137 4.137 4.260 -0.123 RESID 71 (W): CA 62.262 62.262 61.510 0.752 RESID 71 (W): CB 29.242 29.242 29.705 -0.463 RESID 71 (W): H 7.806 7.806 7.743 0.063 RESID 72 (I): N 119.430 119.430 119.548 -0.118 RESID 72 (I): HA 3.122 3.122 3.451 -0.329 RESID 72 (I): CA 65.863 65.863 64.684 1.179 RESID 72 (I): CB 36.670 36.670 37.810 -1.140 RESID 72 (I): H 8.654 8.654 7.559 1.095 RESID 73 (F): N 118.760 118.760 118.759 0.001 RESID 73 (F): HA 4.514 4.514 4.126 0.388 RESID 73 (F): CA 59.154 59.154 59.903 -0.749 RESID 73 (F): CB 37.321 37.321 37.212 0.109 RESID 73 (F): H 9.015 9.015 6.942 2.073 RESID 74 (A): N 118.190 118.190 119.618 -1.428 RESID 74 (A): HA 3.661 3.661 3.902 -0.241 RESID 74 (A): CA 55.162 55.162 54.376 0.786 RESID 74 (A): CB 17.151 17.151 17.845 -0.694 RESID 74 (A): H 7.363 7.363 7.671 -0.308 RESID 75 (A): N 122.920 122.920 122.759 0.161 RESID 75 (A): HA 3.735 3.735 3.914 -0.179 RESID 75 (A): CA 54.626 54.626 54.225 0.401 RESID 75 (A): CB 17.577 17.577 18.540 -0.963 RESID 75 (A): H 7.640 7.640 7.196 0.444 RESID 76 (I): N 108.850 108.850 113.344 -4.494 RESID 76 (I): HA 4.496 4.496 4.224 0.272 RESID 76 (I): CA 60.678 60.678 60.457 0.221 RESID 76 (I): CB 37.392 37.392 36.596 0.796 RESID 76 (I): H 7.901 7.901 7.517 0.384 RESID 77 (N): N 116.232 116.232 118.996 -2.764 RESID 77 (N): HA 4.258 4.258 4.385 -0.127 RESID 77 (N): CA 55.070 55.070 54.153 0.917 RESID 77 (N): CB 36.918 36.918 38.078 -1.161 RESID 77 (N): H 7.865 7.865 7.577 0.288 RESID 78 (R): N 118.810 118.810 119.056 -0.246 RESID 78 (R): HA 4.968 4.968 4.597 0.371 RESID 78 (R): CA 50.923 50.923 55.493 -4.570 RESID 78 (R): CB 26.617 26.617 31.314 -4.697 RESID 78 (R): H 8.325 8.325 7.954 0.371 RESID 79 (R): N 122.270 122.270 119.413 2.857 RESID 79 (R): HA 3.911 3.911 4.032 -0.121 RESID 79 (R): CA 59.194 59.194 59.998 -0.804 RESID 79 (R): CB 29.558 29.558 29.909 -0.351 RESID 79 (R): H 8.171 8.171 8.564 -0.393 RESID 80 (D): N 117.180 117.180 120.206 -3.026 RESID 80 (D): HA 3.859 3.859 4.439 -0.580 RESID 80 (D): CA 56.165 56.165 56.050 0.115 RESID 80 (D): CB 38.372 38.372 39.582 -1.210 RESID 80 (D): H 9.124 9.124 8.221 0.903 RESID 81 (L): N 120.540 120.540 120.379 0.161 RESID 81 (L): HA 3.839 3.839 4.104 -0.265 RESID 81 (L): CA 56.763 56.763 57.247 -0.484 RESID 81 (L): CB 40.289 40.289 41.967 -1.678 RESID 81 (L): H 7.267 7.267 8.068 -0.801 RESID 82 (Y): N 119.140 119.140 120.377 -1.237 RESID 82 (Y): HA 4.159 4.159 4.336 -0.177 RESID 82 (Y): CA 62.239 62.239 61.312 0.927 RESID 82 (Y): CB 38.691 38.691 38.311 0.380 RESID 82 (Y): H 8.041 8.041 8.276 -0.235 RESID 83 (E): N 115.620 115.620 119.589 -3.969 RESID 83 (E): HA 3.696 3.696 3.551 0.145 RESID 83 (E): CA 59.080 59.080 59.052 0.028 RESID 83 (E): CB 29.137 29.137 29.251 -0.114 RESID 83 (E): H 8.194 8.194 7.725 0.469 RESID 84 (K): N 118.080 118.080 118.909 -0.829 RESID 84 (K): HA 3.917 3.917 4.133 -0.216 RESID 84 (K): CA 59.764 59.764 58.818 0.946 RESID 84 (K): CB 33.374 33.374 32.613 0.761 RESID 84 (K): H 7.446 7.446 7.459 -0.013 RESID 85 (A): N 120.470 120.470 122.073 -1.603 RESID 85 (A): HA 4.123 4.123 4.075 0.048 RESID 85 (A): CA 55.110 55.110 55.006 0.104 RESID 85 (A): CB 18.382 18.382 18.367 0.015 RESID 85 (A): H 8.651 8.651 8.270 0.381 RESID 86 (K): N 117.610 117.610 116.952 0.658 RESID 86 (K): HA 4.010 4.010 3.982 0.028 RESID 86 (K): CA 59.169 59.169 58.419 0.750 RESID 86 (K): CB 31.791 31.791 32.182 -0.391 RESID 86 (K): H 8.059 8.059 7.692 0.367 RESID 87 (R): N 116.900 116.900 118.063 -1.163 RESID 87 (R): HA 4.165 4.165 4.169 -0.004 RESID 87 (R): CA 57.700 57.700 58.442 -0.742 RESID 87 (R): CB 30.316 30.316 30.537 -0.221 RESID 87 (R): H 7.196 7.196 7.898 -0.702 RESID 88 (D): N 119.290 119.290 116.885 2.405 RESID 88 (D): HA 4.694 4.694 4.713 -0.019 RESID 88 (D): CA 53.669 53.669 54.723 -1.054 RESID 88 (D): CB 42.419 42.419 41.369 1.050 RESID 88 (D): H 7.507 7.507 7.557 -0.050 RESID 89 (E): N 119.970 119.970 121.542 -1.572 RESID 89 (E): HA 3.404 3.404 4.013 -0.609 RESID 89 (E): CA 54.435 54.435 54.989 -0.554 RESID 89 (E): CB 28.221 28.221 29.781 -1.560 RESID 89 (E): H 7.337 7.337 7.332 0.005 RESID 90 (P): HA 4.206 4.206 4.396 -0.190 RESID 90 (P): CA 63.256 63.256 62.938 0.318 RESID 90 (P): CB 31.793 31.793 32.256 -0.463 N HA C CA CB H RESID 3 (S): -3.922 0.132 ----- -0.886 0.328 0.325 RESID 4 (T): -1.722 -0.111 ----- -0.236 -0.414 0.208 RESID 5 (R): 1.224 -0.004 ----- -1.078 1.011 -0.105 RESID 6 (C): 2.710 -0.046 ----- 0.294 0.435 -0.043 RESID 7 (K): 1.197 0.031 ----- 0.155 0.504 1.170 RESID 8 (L): 1.283 -0.155 ----- 0.337 0.220 0.072 RESID 9 (A): -2.274 -0.161 ----- 0.420 0.462 0.413 RESID 10 (R): -2.209 -0.070 ----- 0.024 0.266 -0.162 RESID 11 (Y): -2.170 0.108 ----- -0.241 -0.142 0.036 RESID 12 (L): 0.052 -0.099 ----- 0.490 -0.612 -0.061 RESID 13 (E): -1.694 -0.961 ----- -0.506 -1.542 -0.244 RESID 14 (D): -1.829 0.144 ----- -1.115 -2.088 -0.578 RESID 15 (L): 0.454 -0.064 ----- 0.698 -1.057 0.123 RESID 16 (E): 2.035 0.323 ----- -0.787 -1.148 0.364 RESID 17 (D): 0.379 -0.001 ----- 1.089 -0.577 0.257 RESID 18 (V): -1.627 -0.000 ----- 0.605 -0.076 0.837 RESID 19 (D): 2.258 0.226 ----- -0.173 1.469 -1.292 RESID 20 (L): 3.163 0.068 ----- 0.758 -0.962 0.928 RESID 21 (K): -0.240 -0.010 ----- 0.917 0.073 0.123 RESID 22 (K): -0.126 0.011 ----- 0.926 1.281 0.122 RESID 23 (F): 2.085 -0.321 ----- -0.153 1.114 1.163 RESID 24 (K): -2.156 -0.276 ----- 1.353 0.818 1.011 RESID 25 (M): 0.110 -0.174 ----- 0.196 -0.393 0.218 RESID 26 (H): -4.733 0.026 ----- -0.497 -0.126 0.032 RESID 27 (L): 1.938 -0.238 ----- 0.506 1.038 0.625 RESID 28 (E): -1.215 0.056 ----- -0.778 -0.952 0.294 RESID 29 (D): -2.808 0.206 ----- -1.648 -1.460 -0.257 RESID 30 (Y): 4.594 -0.198 ----- 2.397 0.065 -0.583 RESID 32 (P): ----- 0.051 ----- -0.139 -0.833 ----- RESID 33 (Q): -3.496 0.026 ----- 0.341 0.630 -0.079 RESID 34 (K): 2.480 0.017 ----- 0.874 0.022 0.113 RESID 35 (G): 1.577 ----- ----- 1.172 ----- 0.352 RESID 36 (C): -4.066 0.098 ----- -0.611 1.425 -0.205 RESID 37 (I): -1.509 0.272 ----- -0.883 0.216 1.021 RESID 38 (P): ----- -0.076 ----- 0.057 0.298 ----- RESID 39 (L): -2.616 -0.477 ----- -0.178 0.736 -0.731 RESID 40 (P): ----- -0.072 ----- -0.380 -0.299 ----- RESID 41 (R): 0.880 -0.080 ----- 0.496 0.229 0.207 RESID 42 (G): 0.121 ----- ----- 0.652 ----- 0.229 RESID 43 (Q): -2.651 -0.116 ----- 0.210 1.442 -0.511 RESID 44 (T): 0.000 0.135 ----- 1.477 -0.921 -0.466 RESID 45 (E): -1.697 -0.361 ----- 1.027 0.518 0.084 RESID 46 (K): -3.097 0.017 ----- 0.396 0.555 -0.437 RESID 47 (A): -0.644 0.022 ----- 0.427 0.345 0.027 RESID 48 (D): -0.013 -0.015 ----- -1.009 -3.012 0.383 RESID 49 (H): -5.996 -0.350 ----- 1.178 -1.019 -0.621 RESID 50 (V): -0.692 -0.064 ----- -0.528 0.731 0.060 RESID 51 (D): 1.395 0.022 ----- -0.395 -1.321 0.463 RESID 52 (L): 0.497 0.068 ----- -0.124 -0.035 0.217 RESID 53 (A): 1.024 -0.057 ----- 0.826 -0.201 -0.202 RESID 54 (T): -2.918 -0.388 ----- 0.044 0.285 0.224 RESID 55 (L): 0.535 -0.100 ----- 0.322 1.551 0.251 RESID 56 (M): -2.413 -0.222 ----- 0.981 1.897 0.738 RESID 57 (I): 1.207 -0.239 ----- 0.107 0.636 0.385 RESID 58 (D): 2.052 -0.045 ----- -0.768 -3.239 1.169 RESID 59 (F): -3.644 -0.221 ----- 0.757 1.081 -0.447 RESID 60 (N): -2.192 -0.637 ----- 0.564 2.179 -0.311 RESID 61 (G): 2.713 ----- ----- 0.146 ----- 0.974 RESID 62 (E): -3.660 -0.063 ----- 2.411 0.452 -0.057 RESID 63 (E): -0.976 -0.196 ----- 1.378 -0.781 -0.259 RESID 64 (K): -0.189 -0.123 ----- 0.399 -0.639 1.050 RESID 65 (A): -2.750 -0.128 ----- 0.778 1.418 0.158 RESID 66 (W): -2.572 -0.218 ----- 0.299 -0.370 0.295 RESID 67 (A): -2.077 0.038 ----- 0.503 -0.066 -0.045 RESID 68 (M): 1.012 0.114 ----- -0.516 1.583 0.080 RESID 69 (A): -2.264 -0.368 ----- 0.496 -0.648 -0.318 RESID 70 (V): -0.810 -0.244 ----- 2.718 1.284 -0.027 RESID 71 (W): -4.487 -0.123 ----- 0.752 -0.463 0.063 RESID 72 (I): -0.118 -0.329 ----- 1.179 -1.140 1.095 RESID 73 (F): 0.001 0.388 ----- -0.749 0.109 2.073 RESID 74 (A): -1.428 -0.241 ----- 0.786 -0.694 -0.308 RESID 75 (A): 0.161 -0.179 ----- 0.401 -0.963 0.444 RESID 76 (I): -4.494 0.272 ----- 0.221 0.796 0.384 RESID 77 (N): -2.764 -0.127 ----- 0.917 -1.161 0.288 RESID 78 (R): -0.246 0.371 ----- -4.570 -4.697 0.371 RESID 79 (R): 2.857 -0.121 ----- -0.804 -0.351 -0.393 RESID 80 (D): -3.026 -0.580 ----- 0.115 -1.210 0.903 RESID 81 (L): 0.161 -0.265 ----- -0.484 -1.678 -0.801 RESID 82 (Y): -1.237 -0.177 ----- 0.927 0.380 -0.235 RESID 83 (E): -3.969 0.145 ----- 0.028 -0.114 0.469 RESID 84 (K): -0.829 -0.216 ----- 0.946 0.761 -0.013 RESID 85 (A): -1.603 0.048 ----- 0.104 0.015 0.381 RESID 86 (K): 0.658 0.028 ----- 0.750 -0.391 0.367 RESID 87 (R): -1.163 -0.004 ----- -0.742 -0.221 -0.702 RESID 88 (D): 2.405 -0.019 ----- -1.054 1.050 -0.050 RESID 89 (E): -1.572 -0.609 ----- -0.554 -1.560 0.005 RESID 90 (P): ----- -0.190 ----- 0.318 -0.463 ----- DATA CS_STAT_INFO N RMS: 2.275 ppm Count: 83 Average Difference: 0.764 +/- 2.156 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 91 Average Difference: 0.082 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.964 ppm Count: 88 Average Difference: -0.191 +/- 0.950 ppm DATA CS_STAT_INFO CB RMS: 1.137 ppm Count: 85 Average Difference: 0.099 +/- 1.139 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 83 Average Difference: -0.158 +/- 0.539 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.156 4.156 4.471 -0.315 RESID 2 (A): CA 51.703 51.703 51.786 -0.083 RESID 2 (A): CB 19.641 19.641 19.896 -0.255 RESID 3 (S): N 115.850 115.850 117.911 -2.061 RESID 3 (S): HA 4.696 4.696 4.537 0.159 RESID 3 (S): CA 57.756 57.756 58.401 -0.645 RESID 3 (S): CB 64.325 64.325 64.023 0.302 RESID 3 (S): H 8.757 8.757 8.474 0.283 RESID 4 (T): N 118.590 118.590 120.324 -1.734 RESID 4 (T): HA 4.213 4.213 4.181 0.032 RESID 4 (T): CA 64.714 64.714 65.220 -0.506 RESID 4 (T): CB 68.864 68.864 69.034 -0.170 RESID 4 (T): H 8.854 8.854 8.637 0.217 RESID 5 (R): N 122.240 122.240 121.408 0.832 RESID 5 (R): HA 3.969 3.969 4.073 -0.104 RESID 5 (R): CA 59.259 59.259 59.052 0.207 RESID 5 (R): CB 30.271 30.271 29.035 1.236 RESID 5 (R): H 8.535 8.535 8.670 -0.135 RESID 6 (C): N 118.400 118.400 116.803 1.597 RESID 6 (C): HA 4.247 4.247 4.427 -0.180 RESID 6 (C): CA 61.224 61.224 60.983 0.241 RESID 6 (C): CB 27.203 27.203 26.965 0.238 RESID 6 (C): H 8.174 8.174 8.427 -0.253 RESID 7 (K): N 123.084 123.084 121.770 1.314 RESID 7 (K): HA 4.068 4.068 4.172 -0.104 RESID 7 (K): CA 59.684 59.684 59.165 0.519 RESID 7 (K): CB 32.837 32.837 32.218 0.619 RESID 7 (K): H 8.395 8.395 7.627 0.768 RESID 8 (L): N 120.110 120.110 119.129 0.981 RESID 8 (L): HA 3.974 3.974 4.033 -0.059 RESID 8 (L): CA 58.238 58.238 57.539 0.699 RESID 8 (L): CB 41.454 41.454 41.596 -0.142 RESID 8 (L): H 8.546 8.546 7.982 0.564 RESID 9 (A): N 118.910 118.910 121.763 -2.853 RESID 9 (A): HA 3.876 3.876 4.045 -0.169 RESID 9 (A): CA 55.636 55.636 55.122 0.514 RESID 9 (A): CB 18.575 18.575 18.364 0.211 RESID 9 (A): H 8.076 8.076 7.816 0.260 RESID 10 (R): N 116.760 116.760 118.236 -1.476 RESID 10 (R): HA 3.952 3.952 4.036 -0.084 RESID 10 (R): CA 58.710 58.710 59.160 -0.450 RESID 10 (R): CB 29.724 29.724 30.223 -0.498 RESID 10 (R): H 7.556 7.556 7.652 -0.096 RESID 11 (Y): N 117.102 117.102 120.638 -3.536 RESID 11 (Y): HA 4.347 4.347 4.478 -0.131 RESID 11 (Y): CA 61.698 61.698 60.800 0.898 RESID 11 (Y): CB 38.308 38.308 38.282 0.026 RESID 11 (Y): H 7.510 7.510 7.596 -0.086 RESID 12 (L): N 116.791 116.791 116.209 0.582 RESID 12 (L): HA 3.897 3.897 3.895 0.002 RESID 12 (L): CA 57.576 57.576 57.331 0.245 RESID 12 (L): CB 40.946 40.946 41.301 -0.355 RESID 12 (L): H 7.893 7.893 7.847 0.046 RESID 13 (E): N 117.866 117.866 116.200 1.666 RESID 13 (E): HA 3.248 3.248 4.166 -0.918 RESID 13 (E): CA 57.666 57.666 57.550 0.116 RESID 13 (E): CB 28.253 28.253 30.045 -1.792 RESID 13 (E): H 7.975 7.975 7.569 0.406 RESID 14 (D): N 116.190 116.190 117.169 -0.979 RESID 14 (D): HA 4.637 4.637 4.412 0.225 RESID 14 (D): CA 54.135 54.135 55.022 -0.887 RESID 14 (D): CB 38.654 38.654 40.534 -1.880 RESID 14 (D): H 7.293 7.293 7.879 -0.586 RESID 15 (L): N 119.530 119.530 120.672 -1.142 RESID 15 (L): HA 4.309 4.309 4.156 0.153 RESID 15 (L): CA 54.689 54.689 54.466 0.223 RESID 15 (L): CB 41.930 41.930 42.480 -0.550 RESID 15 (L): H 7.301 7.301 7.213 0.088 RESID 16 (E): N 121.840 121.840 119.326 2.514 RESID 16 (E): HA 4.516 4.516 4.210 0.306 RESID 16 (E): CA 55.806 55.806 56.443 -0.637 RESID 16 (E): CB 29.232 29.232 30.211 -0.979 RESID 16 (E): H 8.837 8.837 8.405 0.432 RESID 17 (D): N 122.070 122.070 121.683 0.387 RESID 17 (D): HA 4.349 4.349 4.319 0.030 RESID 17 (D): CA 58.768 58.768 57.769 1.000 RESID 17 (D): CB 40.358 40.358 40.861 -0.503 RESID 17 (D): H 8.951 8.951 8.658 0.293 RESID 18 (V): N 118.150 118.150 119.367 -1.217 RESID 18 (V): HA 3.859 3.859 3.786 0.073 RESID 18 (V): CA 65.986 65.986 65.364 0.622 RESID 18 (V): CB 31.543 31.543 31.365 0.178 RESID 18 (V): H 8.613 8.613 8.010 0.603 RESID 19 (D): N 120.600 120.600 119.518 1.082 RESID 19 (D): HA 4.706 4.706 4.523 0.183 RESID 19 (D): CA 56.820 56.820 57.428 -0.608 RESID 19 (D): CB 41.858 41.858 40.927 0.931 RESID 19 (D): H 7.358 7.358 7.841 -0.483 RESID 20 (L): N 123.020 123.020 119.796 3.224 RESID 20 (L): HA 4.147 4.147 4.163 -0.016 RESID 20 (L): CA 58.115 58.115 58.041 0.074 RESID 20 (L): CB 40.919 40.919 41.849 -0.930 RESID 20 (L): H 8.635 8.635 7.869 0.766 RESID 21 (K): N 119.120 119.120 119.580 -0.460 RESID 21 (K): HA 4.032 4.032 4.087 -0.055 RESID 21 (K): CA 60.340 60.340 59.617 0.723 RESID 21 (K): CB 32.291 32.291 32.247 0.044 RESID 21 (K): H 7.914 7.914 7.523 0.391 RESID 22 (K): N 118.660 118.660 119.211 -0.551 RESID 22 (K): HA 4.180 4.180 4.151 0.029 RESID 22 (K): CA 60.179 60.179 59.321 0.858 RESID 22 (K): CB 33.615 33.615 32.608 1.007 RESID 22 (K): H 7.715 7.715 7.640 0.075 RESID 23 (F): N 123.360 123.360 120.935 2.425 RESID 23 (F): HA 3.971 3.971 4.316 -0.345 RESID 23 (F): CA 61.390 61.390 61.629 -0.239 RESID 23 (F): CB 40.453 40.453 39.439 1.014 RESID 23 (F): H 9.148 9.148 8.799 0.349 RESID 24 (K): N 117.660 117.660 119.664 -2.004 RESID 24 (K): HA 3.775 3.775 4.156 -0.381 RESID 24 (K): CA 61.215 61.215 59.447 1.768 RESID 24 (K): CB 33.307 33.307 32.577 0.730 RESID 24 (K): H 8.750 8.750 7.795 0.955 RESID 25 (M): N 118.140 118.140 119.462 -1.322 RESID 25 (M): HA 3.955 3.955 4.284 -0.329 RESID 25 (M): CA 59.261 59.261 57.370 1.891 RESID 25 (M): CB 32.276 32.276 31.982 0.294 RESID 25 (M): H 8.005 8.005 7.954 0.051 RESID 26 (H): N 114.610 114.610 119.522 -4.912 RESID 26 (H): HA 4.321 4.321 4.343 -0.022 RESID 26 (H): CA 59.208 59.208 59.069 0.139 RESID 26 (H): CB 29.572 29.572 29.733 -0.161 RESID 26 (H): H 7.779 7.779 8.066 -0.287 RESID 27 (L): N 119.460 119.460 118.167 1.293 RESID 27 (L): HA 4.001 4.001 3.904 0.097 RESID 27 (L): CA 57.746 57.746 57.607 0.139 RESID 27 (L): CB 42.906 42.906 42.034 0.872 RESID 27 (L): H 7.954 7.954 7.435 0.519 RESID 28 (E): N 116.810 116.810 118.771 -1.961 RESID 28 (E): HA 4.303 4.303 4.132 0.171 RESID 28 (E): CA 57.240 57.240 58.837 -1.597 RESID 28 (E): CB 28.501 28.501 29.742 -1.241 RESID 28 (E): H 7.870 7.870 7.676 0.194 RESID 29 (D): N 116.732 116.732 117.701 -0.969 RESID 29 (D): HA 4.868 4.868 4.800 0.068 RESID 29 (D): CA 52.127 52.127 54.257 -2.130 RESID 29 (D): CB 38.930 38.930 40.913 -1.983 RESID 29 (D): H 7.548 7.548 7.832 -0.284 RESID 30 (Y): N 125.460 125.460 123.397 2.063 RESID 30 (Y): HA 4.334 4.334 4.544 -0.210 RESID 30 (Y): CA 58.750 58.750 56.044 2.706 RESID 30 (Y): CB 39.049 39.049 38.817 0.232 RESID 30 (Y): H 6.837 6.837 7.543 -0.706 RESID 32 (P): HA 4.533 4.533 4.518 0.015 RESID 32 (P): CA 63.322 63.322 62.702 0.620 RESID 32 (P): CB 31.329 31.329 32.303 -0.974 RESID 33 (Q): N 120.060 120.060 123.088 -3.028 RESID 33 (Q): HA 4.287 4.287 4.219 0.068 RESID 33 (Q): CA 56.012 56.012 57.198 -1.186 RESID 33 (Q): CB 29.730 29.730 29.665 0.065 RESID 33 (Q): H 8.453 8.453 8.817 -0.364 RESID 34 (K): N 121.020 121.020 119.015 2.005 RESID 34 (K): HA 4.127 4.127 4.486 -0.359 RESID 34 (K): CA 57.248 57.248 55.864 1.384 RESID 34 (K): CB 31.837 31.837 33.077 -1.240 RESID 34 (K): H 8.376 8.376 7.999 0.377 RESID 35 (G): N 110.370 110.370 108.395 1.975 RESID 35 (G): CA 45.999 45.999 45.362 0.637 RESID 35 (G): H 8.630 8.630 8.300 0.330 RESID 36 (C): N 117.850 117.850 118.668 -0.818 RESID 36 (C): HA 4.684 4.684 4.270 0.414 RESID 36 (C): CA 58.492 58.492 59.048 -0.556 RESID 36 (C): CB 29.919 29.919 28.781 1.138 RESID 36 (C): H 7.855 7.855 7.840 0.015 RESID 37 (I): N 125.540 125.540 128.234 -2.694 RESID 37 (I): HA 4.604 4.604 4.314 0.290 RESID 37 (I): CA 58.243 58.243 59.778 -1.535 RESID 37 (I): CB 39.328 39.328 38.092 1.236 RESID 37 (I): H 9.362 9.362 8.395 0.967 RESID 38 (P): HA 4.350 4.350 4.373 -0.023 RESID 38 (P): CA 62.245 62.245 62.514 -0.269 RESID 38 (P): CB 32.460 32.460 32.032 0.428 RESID 39 (L): N 120.950 120.950 125.294 -4.344 RESID 39 (L): HA 3.890 3.890 4.287 -0.397 RESID 39 (L): CA 52.353 52.353 52.959 -0.606 RESID 39 (L): CB 41.378 41.378 40.649 0.729 RESID 39 (L): H 7.503 7.503 8.299 -0.796 RESID 40 (P): HA 4.350 4.350 4.410 -0.060 RESID 40 (P): CA 62.301 62.301 62.615 -0.315 RESID 40 (P): CB 32.248 32.248 32.599 -0.351 RESID 41 (R): N 127.030 127.030 126.422 0.608 RESID 41 (R): HA 3.828 3.828 4.087 -0.259 RESID 41 (R): CA 60.704 60.704 60.096 0.608 RESID 41 (R): CB 30.281 30.281 30.203 0.078 RESID 41 (R): H 8.997 8.997 8.679 0.318 RESID 42 (G): N 106.770 106.770 106.676 0.094 RESID 42 (G): CA 47.505 47.505 47.032 0.473 RESID 42 (G): H 8.820 8.820 8.630 0.190 RESID 43 (Q): N 118.070 118.070 120.139 -2.069 RESID 43 (Q): HA 4.014 4.014 4.245 -0.231 RESID 43 (Q): CA 58.697 58.697 58.708 -0.011 RESID 43 (Q): CB 29.820 29.820 28.294 1.526 RESID 43 (Q): H 7.724 7.724 8.444 -0.720 RESID 44 (T): N 115.670 115.670 116.878 -1.208 RESID 44 (T): HA 4.220 4.220 4.002 0.218 RESID 44 (T): CA 67.781 67.781 66.445 1.336 RESID 44 (T): CB 67.781 67.781 68.398 -0.617 RESID 44 (T): H 7.641 7.641 8.008 -0.367 RESID 45 (E): N 119.340 119.340 120.971 -1.631 RESID 45 (E): HA 3.750 3.750 4.032 -0.282 RESID 45 (E): CA 59.829 59.829 58.873 0.956 RESID 45 (E): CB 29.325 29.325 29.049 0.276 RESID 45 (E): H 8.412 8.412 8.378 0.034 RESID 46 (K): N 115.700 115.700 115.839 -0.139 RESID 46 (K): HA 4.172 4.172 4.192 -0.020 RESID 46 (K): CA 56.837 56.837 56.492 0.345 RESID 46 (K): CB 33.281 33.281 32.681 0.600 RESID 46 (K): H 7.289 7.289 7.491 -0.202 RESID 47 (A): N 121.880 121.880 122.533 -0.653 RESID 47 (A): HA 4.287 4.287 4.176 0.111 RESID 47 (A): CA 53.101 53.101 51.955 1.146 RESID 47 (A): CB 19.676 19.676 19.704 -0.028 RESID 47 (A): H 7.072 7.072 7.284 -0.212 RESID 48 (D): N 121.440 121.440 124.529 -3.089 RESID 48 (D): HA 4.663 4.663 4.550 0.113 RESID 48 (D): CA 52.046 52.046 53.800 -1.754 RESID 48 (D): CB 39.703 39.703 41.893 -2.190 RESID 48 (D): H 8.654 8.654 8.259 0.395 RESID 49 (H): N 112.540 112.540 119.272 -6.732 RESID 49 (H): HA 3.972 3.972 4.216 -0.244 RESID 49 (H): CA 60.276 60.276 60.855 -0.579 RESID 49 (H): CB 28.741 28.741 29.743 -1.002 RESID 49 (H): H 8.316 8.316 8.492 -0.176 RESID 50 (V): N 117.460 117.460 118.162 -0.702 RESID 50 (V): HA 3.677 3.677 3.719 -0.042 RESID 50 (V): CA 65.823 65.823 66.655 -0.832 RESID 50 (V): CB 31.803 31.803 31.675 0.127 RESID 50 (V): H 7.610 7.610 8.019 -0.409 RESID 51 (D): N 121.430 121.430 119.383 2.047 RESID 51 (D): HA 4.435 4.435 4.345 0.090 RESID 51 (D): CA 56.592 56.592 56.938 -0.346 RESID 51 (D): CB 39.415 39.415 40.229 -0.814 RESID 51 (D): H 8.490 8.490 7.956 0.534 RESID 52 (L): N 121.030 121.030 120.658 0.372 RESID 52 (L): HA 3.967 3.967 3.937 0.030 RESID 52 (L): CA 57.677 57.677 57.955 -0.278 RESID 52 (L): CB 41.708 41.708 41.818 -0.110 RESID 52 (L): H 8.649 8.649 8.546 0.103 RESID 53 (A): N 120.440 120.440 118.664 1.776 RESID 53 (A): HA 3.935 3.935 4.121 -0.186 RESID 53 (A): CA 55.598 55.598 55.130 0.468 RESID 53 (A): CB 18.094 18.094 18.176 -0.082 RESID 53 (A): H 7.423 7.423 7.843 -0.420 RESID 54 (T): N 113.210 113.210 116.485 -3.275 RESID 54 (T): HA 3.712 3.712 4.108 -0.396 RESID 54 (T): CA 66.864 66.864 67.029 -0.165 RESID 54 (T): CB 68.868 68.868 68.552 0.316 RESID 54 (T): H 7.683 7.683 7.412 0.271 RESID 55 (L): N 122.800 122.800 122.423 0.377 RESID 55 (L): HA 4.174 4.174 4.179 -0.005 RESID 55 (L): CA 58.403 58.403 58.509 -0.106 RESID 55 (L): CB 43.038 43.038 41.557 1.481 RESID 55 (L): H 8.314 8.314 7.811 0.503 RESID 56 (M): N 115.790 115.790 119.049 -3.259 RESID 56 (M): HA 3.831 3.831 4.192 -0.361 RESID 56 (M): CA 60.849 60.849 59.684 1.165 RESID 56 (M): CB 34.668 34.668 33.051 1.617 RESID 56 (M): H 8.379 8.379 7.684 0.695 RESID 57 (I): N 120.370 120.370 119.816 0.554 RESID 57 (I): HA 3.437 3.437 3.697 -0.260 RESID 57 (I): CA 64.850 64.850 64.703 0.147 RESID 57 (I): CB 38.352 38.352 37.932 0.420 RESID 57 (I): H 8.007 8.007 7.948 0.059 RESID 58 (D): N 122.569 122.569 119.749 2.820 RESID 58 (D): HA 4.347 4.347 4.376 -0.029 RESID 58 (D): CA 56.662 56.662 57.059 -0.397 RESID 58 (D): CB 37.910 37.910 41.213 -3.303 RESID 58 (D): H 9.271 9.271 8.309 0.962 RESID 59 (F): N 114.340 114.340 117.912 -3.572 RESID 59 (F): HA 4.224 4.224 4.427 -0.203 RESID 59 (F): CA 61.376 61.376 60.581 0.794 RESID 59 (F): CB 40.530 40.530 40.024 0.506 RESID 59 (F): H 8.025 8.025 8.000 0.025 RESID 60 (N): N 112.830 112.830 115.342 -2.512 RESID 60 (N): HA 4.132 4.132 4.807 -0.675 RESID 60 (N): CA 54.614 54.614 54.308 0.306 RESID 60 (N): CB 42.960 42.960 41.192 1.768 RESID 60 (N): H 7.601 7.601 7.827 -0.226 RESID 61 (G): N 110.840 110.840 106.477 4.363 RESID 61 (G): CA 44.742 44.742 44.622 0.120 RESID 61 (G): H 8.626 8.626 7.336 1.290 RESID 62 (E): N 117.990 117.990 121.690 -3.700 RESID 62 (E): HA 3.932 3.932 3.561 0.371 RESID 62 (E): CA 61.739 61.739 59.064 2.675 RESID 62 (E): CB 30.248 30.248 29.106 1.142 RESID 62 (E): H 8.841 8.841 8.846 -0.005 RESID 63 (E): N 118.090 118.090 118.921 -0.831 RESID 63 (E): HA 4.028 4.028 3.906 0.122 RESID 63 (E): CA 60.752 60.752 59.497 1.255 RESID 63 (E): CB 28.324 28.324 28.769 -0.445 RESID 63 (E): H 8.535 8.535 8.520 0.015 RESID 64 (K): N 119.720 119.720 120.115 -0.395 RESID 64 (K): HA 4.082 4.082 4.139 -0.057 RESID 64 (K): CA 59.184 59.184 58.924 0.260 RESID 64 (K): CB 31.758 31.758 32.415 -0.657 RESID 64 (K): H 9.107 9.107 7.883 1.224 RESID 65 (A): N 120.030 120.030 122.586 -2.556 RESID 65 (A): HA 3.918 3.918 4.094 -0.176 RESID 65 (A): CA 55.934 55.934 55.330 0.604 RESID 65 (A): CB 19.589 19.589 18.281 1.308 RESID 65 (A): H 8.179 8.179 8.063 0.116 RESID 66 (W): N 116.210 116.210 119.396 -3.186 RESID 66 (W): HA 3.974 3.974 4.337 -0.363 RESID 66 (W): CA 61.302 61.302 58.972 2.330 RESID 66 (W): CB 28.955 28.955 28.355 0.601 RESID 66 (W): H 7.900 7.900 7.681 0.219 RESID 67 (A): N 119.640 119.640 121.824 -2.184 RESID 67 (A): HA 4.031 4.031 4.002 0.029 RESID 67 (A): CA 55.612 55.612 55.077 0.535 RESID 67 (A): CB 18.106 18.106 18.108 -0.001 RESID 67 (A): H 7.754 7.754 7.674 0.080 RESID 68 (M): N 118.260 118.260 117.246 1.014 RESID 68 (M): HA 4.262 4.262 4.090 0.172 RESID 68 (M): CA 58.647 58.647 58.921 -0.274 RESID 68 (M): CB 34.369 34.369 32.677 1.692 RESID 68 (M): H 8.500 8.500 8.153 0.347 RESID 69 (A): N 120.358 120.358 122.897 -2.539 RESID 69 (A): HA 3.573 3.573 3.928 -0.355 RESID 69 (A): CA 55.629 55.629 55.051 0.578 RESID 69 (A): CB 17.713 17.713 18.247 -0.534 RESID 69 (A): H 7.922 7.922 8.423 -0.501 RESID 70 (V): N 114.916 114.916 117.432 -2.516 RESID 70 (V): HA 3.403 3.403 3.496 -0.093 RESID 70 (V): CA 67.934 67.934 66.185 1.749 RESID 70 (V): CB 32.288 32.288 31.224 1.063 RESID 70 (V): H 8.202 8.202 7.720 0.482 RESID 71 (W): N 118.400 118.400 121.761 -3.361 RESID 71 (W): HA 4.137 4.137 4.214 -0.077 RESID 71 (W): CA 62.262 62.262 61.443 0.819 RESID 71 (W): CB 29.242 29.242 29.535 -0.293 RESID 71 (W): H 7.806 7.806 7.515 0.291 RESID 72 (I): N 119.430 119.430 118.828 0.602 RESID 72 (I): HA 3.122 3.122 3.623 -0.501 RESID 72 (I): CA 65.863 65.863 64.915 0.948 RESID 72 (I): CB 36.670 36.670 37.844 -1.174 RESID 72 (I): H 8.654 8.654 7.680 0.974 RESID 73 (F): N 118.760 118.760 119.345 -0.585 RESID 73 (F): HA 4.514 4.514 4.186 0.328 RESID 73 (F): CA 59.154 59.154 59.412 -0.258 RESID 73 (F): CB 37.321 37.321 37.149 0.172 RESID 73 (F): H 9.015 9.015 6.987 2.028 RESID 74 (A): N 118.190 118.190 120.128 -1.938 RESID 74 (A): HA 3.661 3.661 3.927 -0.266 RESID 74 (A): CA 55.162 55.162 54.525 0.637 RESID 74 (A): CB 17.151 17.151 17.740 -0.589 RESID 74 (A): H 7.363 7.363 7.702 -0.339 RESID 75 (A): N 122.920 122.920 122.924 -0.004 RESID 75 (A): HA 3.735 3.735 3.889 -0.154 RESID 75 (A): CA 54.626 54.626 54.361 0.265 RESID 75 (A): CB 17.577 17.577 18.383 -0.806 RESID 75 (A): H 7.640 7.640 7.163 0.477 RESID 76 (I): N 108.850 108.850 112.973 -4.123 RESID 76 (I): HA 4.496 4.496 4.172 0.324 RESID 76 (I): CA 60.678 60.678 60.515 0.163 RESID 76 (I): CB 37.392 37.392 36.503 0.889 RESID 76 (I): H 7.901 7.901 7.524 0.377 RESID 77 (N): N 116.232 116.232 119.086 -2.854 RESID 77 (N): HA 4.258 4.258 4.299 -0.041 RESID 77 (N): CA 55.070 55.070 54.227 0.843 RESID 77 (N): CB 36.918 36.918 37.339 -0.421 RESID 77 (N): H 7.865 7.865 7.672 0.193 RESID 78 (R): N 118.810 118.810 119.155 -0.345 RESID 78 (R): HA 4.968 4.968 4.528 0.440 RESID 78 (R): CA 50.923 50.923 55.181 -4.258 RESID 78 (R): CB 26.617 26.617 30.913 -4.296 RESID 78 (R): H 8.325 8.325 7.639 0.685 RESID 79 (R): N 122.270 122.270 120.841 1.429 RESID 79 (R): HA 3.911 3.911 4.045 -0.134 RESID 79 (R): CA 59.194 59.194 60.460 -1.266 RESID 79 (R): CB 29.558 29.558 30.134 -0.576 RESID 79 (R): H 8.171 8.171 8.510 -0.339 RESID 80 (D): N 117.180 117.180 119.954 -2.774 RESID 80 (D): HA 3.859 3.859 4.358 -0.499 RESID 80 (D): CA 56.165 56.165 57.764 -1.599 RESID 80 (D): CB 38.372 38.372 40.270 -1.898 RESID 80 (D): H 9.124 9.124 8.273 0.851 RESID 81 (L): N 120.540 120.540 120.030 0.510 RESID 81 (L): HA 3.839 3.839 4.017 -0.178 RESID 81 (L): CA 56.763 56.763 56.896 -0.133 RESID 81 (L): CB 40.289 40.289 42.049 -1.760 RESID 81 (L): H 7.267 7.267 8.490 -1.223 RESID 82 (Y): N 119.140 119.140 120.448 -1.308 RESID 82 (Y): HA 4.159 4.159 4.261 -0.102 RESID 82 (Y): CA 62.239 62.239 60.507 1.732 RESID 82 (Y): CB 38.691 38.691 38.225 0.466 RESID 82 (Y): H 8.041 8.041 8.541 -0.500 RESID 83 (E): N 115.620 115.620 119.022 -3.402 RESID 83 (E): HA 3.696 3.696 3.559 0.137 RESID 83 (E): CA 59.080 59.080 59.188 -0.108 RESID 83 (E): CB 29.137 29.137 29.288 -0.151 RESID 83 (E): H 8.194 8.194 7.759 0.435 RESID 84 (K): N 118.080 118.080 119.492 -1.412 RESID 84 (K): HA 3.917 3.917 4.092 -0.175 RESID 84 (K): CA 59.764 59.764 58.759 1.005 RESID 84 (K): CB 33.374 33.374 32.609 0.765 RESID 84 (K): H 7.446 7.446 7.436 0.010 RESID 85 (A): N 120.470 120.470 121.635 -1.165 RESID 85 (A): HA 4.123 4.123 4.089 0.034 RESID 85 (A): CA 55.110 55.110 55.174 -0.064 RESID 85 (A): CB 18.382 18.382 18.403 -0.021 RESID 85 (A): H 8.651 8.651 8.293 0.358 RESID 86 (K): N 117.610 117.610 117.696 -0.086 RESID 86 (K): HA 4.010 4.010 4.075 -0.065 RESID 86 (K): CA 59.169 59.169 58.389 0.780 RESID 86 (K): CB 31.791 31.791 32.480 -0.689 RESID 86 (K): H 8.059 8.059 7.596 0.463 RESID 87 (R): N 116.900 116.900 117.695 -0.795 RESID 87 (R): HA 4.165 4.165 4.176 -0.011 RESID 87 (R): CA 57.700 57.700 58.484 -0.784 RESID 87 (R): CB 30.316 30.316 30.719 -0.403 RESID 87 (R): H 7.196 7.196 7.872 -0.676 RESID 88 (D): N 119.290 119.290 117.277 2.013 RESID 88 (D): HA 4.694 4.694 4.688 0.006 RESID 88 (D): CA 53.669 53.669 54.394 -0.725 RESID 88 (D): CB 42.419 42.419 42.122 0.297 RESID 88 (D): H 7.507 7.507 7.697 -0.190 RESID 89 (E): N 119.970 119.970 121.347 -1.377 RESID 89 (E): HA 3.404 3.404 4.036 -0.632 RESID 89 (E): CA 54.435 54.435 54.469 -0.034 RESID 89 (E): CB 28.221 28.221 29.959 -1.738 RESID 89 (E): H 7.337 7.337 7.471 -0.134 RESID 90 (P): HA 4.206 4.206 4.364 -0.158 RESID 90 (P): CA 63.256 63.256 63.016 0.240 RESID 90 (P): CB 31.793 31.793 32.210 -0.417 N HA C CA CB H RESID 3 (S): -2.061 0.159 ----- -0.645 0.302 0.283 RESID 4 (T): -1.734 0.032 ----- -0.506 -0.170 0.217 RESID 5 (R): 0.832 -0.104 ----- 0.207 1.236 -0.135 RESID 6 (C): 1.597 -0.180 ----- 0.241 0.238 -0.253 RESID 7 (K): 1.314 -0.104 ----- 0.519 0.619 0.768 RESID 8 (L): 0.981 -0.059 ----- 0.699 -0.142 0.564 RESID 9 (A): -2.853 -0.169 ----- 0.514 0.211 0.260 RESID 10 (R): -1.476 -0.084 ----- -0.450 -0.498 -0.096 RESID 11 (Y): -3.536 -0.131 ----- 0.898 0.026 -0.086 RESID 12 (L): 0.582 0.002 ----- 0.245 -0.355 0.046 RESID 13 (E): 1.666 -0.918 ----- 0.116 -1.792 0.406 RESID 14 (D): -0.979 0.225 ----- -0.887 -1.880 -0.586 RESID 15 (L): -1.142 0.153 ----- 0.223 -0.550 0.088 RESID 16 (E): 2.514 0.306 ----- -0.637 -0.979 0.432 RESID 17 (D): 0.387 0.030 ----- 1.000 -0.503 0.293 RESID 18 (V): -1.217 0.073 ----- 0.622 0.178 0.603 RESID 19 (D): 1.082 0.183 ----- -0.608 0.931 -0.483 RESID 20 (L): 3.224 -0.016 ----- 0.074 -0.930 0.766 RESID 21 (K): -0.460 -0.055 ----- 0.723 0.044 0.391 RESID 22 (K): -0.551 0.029 ----- 0.858 1.007 0.075 RESID 23 (F): 2.425 -0.345 ----- -0.239 1.014 0.349 RESID 24 (K): -2.004 -0.381 ----- 1.768 0.730 0.955 RESID 25 (M): -1.322 -0.329 ----- 1.891 0.294 0.051 RESID 26 (H): -4.912 -0.022 ----- 0.139 -0.161 -0.287 RESID 27 (L): 1.293 0.097 ----- 0.139 0.872 0.519 RESID 28 (E): -1.961 0.171 ----- -1.597 -1.241 0.194 RESID 29 (D): -0.969 0.068 ----- -2.130 -1.983 -0.284 RESID 30 (Y): 2.063 -0.210 ----- 2.706 0.232 -0.706 RESID 32 (P): ----- 0.015 ----- 0.620 -0.974 ----- RESID 33 (Q): -3.028 0.068 ----- -1.186 0.065 -0.364 RESID 34 (K): 2.005 -0.359 ----- 1.384 -1.240 0.377 RESID 35 (G): 1.975 ----- ----- 0.637 ----- 0.330 RESID 36 (C): -0.818 0.414 ----- -0.556 1.138 0.015 RESID 37 (I): -2.694 0.290 ----- -1.535 1.236 0.967 RESID 38 (P): ----- -0.023 ----- -0.269 0.428 ----- RESID 39 (L): -4.344 -0.397 ----- -0.606 0.729 -0.796 RESID 40 (P): ----- -0.060 ----- -0.315 -0.351 ----- RESID 41 (R): 0.608 -0.259 ----- 0.608 0.078 0.318 RESID 42 (G): 0.094 ----- ----- 0.473 ----- 0.190 RESID 43 (Q): -2.069 -0.231 ----- -0.011 1.526 -0.720 RESID 44 (T): -1.208 0.218 ----- 1.336 -0.617 -0.367 RESID 45 (E): -1.631 -0.282 ----- 0.956 0.276 0.034 RESID 46 (K): -0.139 -0.020 ----- 0.345 0.600 -0.202 RESID 47 (A): -0.653 0.111 ----- 1.146 -0.028 -0.212 RESID 48 (D): -3.089 0.113 ----- -1.754 -2.190 0.395 RESID 49 (H): -6.732 -0.244 ----- -0.579 -1.002 -0.176 RESID 50 (V): -0.702 -0.042 ----- -0.832 0.127 -0.409 RESID 51 (D): 2.047 0.090 ----- -0.346 -0.814 0.534 RESID 52 (L): 0.372 0.030 ----- -0.278 -0.110 0.103 RESID 53 (A): 1.776 -0.186 ----- 0.468 -0.082 -0.420 RESID 54 (T): -3.275 -0.396 ----- -0.165 0.316 0.271 RESID 55 (L): 0.377 -0.005 ----- -0.106 1.481 0.503 RESID 56 (M): -3.259 -0.361 ----- 1.165 1.617 0.695 RESID 57 (I): 0.554 -0.260 ----- 0.147 0.420 0.059 RESID 58 (D): 2.820 -0.029 ----- -0.397 -3.303 0.962 RESID 59 (F): -3.572 -0.203 ----- 0.794 0.506 0.025 RESID 60 (N): -2.512 -0.675 ----- 0.306 1.768 -0.226 RESID 61 (G): 4.363 ----- ----- 0.120 ----- 1.290 RESID 62 (E): -3.700 0.371 ----- 2.675 1.142 -0.005 RESID 63 (E): -0.831 0.122 ----- 1.255 -0.445 0.015 RESID 64 (K): -0.395 -0.057 ----- 0.260 -0.657 1.224 RESID 65 (A): -2.556 -0.176 ----- 0.604 1.308 0.116 RESID 66 (W): -3.186 -0.363 ----- 2.330 0.601 0.219 RESID 67 (A): -2.184 0.029 ----- 0.535 -0.001 0.080 RESID 68 (M): 1.014 0.172 ----- -0.274 1.692 0.347 RESID 69 (A): -2.539 -0.355 ----- 0.578 -0.534 -0.501 RESID 70 (V): -2.516 -0.093 ----- 1.749 1.063 0.482 RESID 71 (W): -3.361 -0.077 ----- 0.819 -0.293 0.291 RESID 72 (I): 0.602 -0.501 ----- 0.948 -1.174 0.974 RESID 73 (F): -0.585 0.328 ----- -0.258 0.172 2.028 RESID 74 (A): -1.938 -0.266 ----- 0.637 -0.589 -0.339 RESID 75 (A): -0.004 -0.154 ----- 0.265 -0.806 0.477 RESID 76 (I): -4.123 0.324 ----- 0.163 0.889 0.377 RESID 77 (N): -2.854 -0.041 ----- 0.843 -0.421 0.193 RESID 78 (R): -0.345 0.440 ----- -4.258 -4.296 0.685 RESID 79 (R): 1.429 -0.134 ----- -1.266 -0.576 -0.339 RESID 80 (D): -2.774 -0.499 ----- -1.599 -1.898 0.851 RESID 81 (L): 0.510 -0.178 ----- -0.133 -1.760 -1.223 RESID 82 (Y): -1.308 -0.102 ----- 1.732 0.466 -0.500 RESID 83 (E): -3.402 0.137 ----- -0.108 -0.151 0.435 RESID 84 (K): -1.412 -0.175 ----- 1.005 0.765 0.010 RESID 85 (A): -1.165 0.034 ----- -0.064 -0.021 0.358 RESID 86 (K): -0.086 -0.065 ----- 0.780 -0.689 0.463 RESID 87 (R): -0.795 -0.011 ----- -0.784 -0.403 -0.676 RESID 88 (D): 2.013 0.006 ----- -0.725 0.297 -0.190 RESID 89 (E): -1.377 -0.632 ----- -0.034 -1.738 -0.134 RESID 90 (P): ----- -0.158 ----- 0.240 -0.417 ----- DATA CS_STAT_INFO N RMS: 2.238 ppm Count: 83 Average Difference: 0.817 +/- 2.096 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 91 Average Difference: 0.064 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.048 ppm Count: 88 Average Difference: -0.174 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 1.078 ppm Count: 85 Average Difference: 0.122 +/- 1.077 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 83 Average Difference: -0.159 +/- 0.521 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.156 4.156 4.625 -0.469 RESID 2 (A): CA 51.703 51.703 52.461 -0.758 RESID 2 (A): CB 19.641 19.641 19.843 -0.202 RESID 3 (S): N 115.850 115.850 118.828 -2.978 RESID 3 (S): HA 4.696 4.696 4.624 0.072 RESID 3 (S): CA 57.756 57.756 57.798 -0.042 RESID 3 (S): CB 64.325 64.325 64.259 0.066 RESID 3 (S): H 8.757 8.757 8.475 0.282 RESID 4 (T): N 118.590 118.590 121.065 -2.475 RESID 4 (T): HA 4.213 4.213 4.000 0.213 RESID 4 (T): CA 64.714 64.714 65.805 -1.091 RESID 4 (T): CB 68.864 68.864 69.085 -0.221 RESID 4 (T): H 8.854 8.854 8.818 0.036 RESID 5 (R): N 122.240 122.240 122.020 0.220 RESID 5 (R): HA 3.969 3.969 4.075 -0.106 RESID 5 (R): CA 59.259 59.259 59.388 -0.129 RESID 5 (R): CB 30.271 30.271 30.039 0.232 RESID 5 (R): H 8.535 8.535 8.542 -0.007 RESID 6 (C): N 118.400 118.400 117.145 1.255 RESID 6 (C): HA 4.247 4.247 4.225 0.022 RESID 6 (C): CA 61.224 61.224 63.163 -1.939 RESID 6 (C): CB 27.203 27.203 27.595 -0.392 RESID 6 (C): H 8.174 8.174 7.781 0.393 RESID 7 (K): N 123.084 123.084 120.868 2.216 RESID 7 (K): HA 4.068 4.068 4.073 -0.005 RESID 7 (K): CA 59.684 59.684 59.668 0.016 RESID 7 (K): CB 32.837 32.837 32.454 0.383 RESID 7 (K): H 8.395 8.395 7.331 1.064 RESID 8 (L): N 120.110 120.110 119.676 0.434 RESID 8 (L): HA 3.974 3.974 4.143 -0.169 RESID 8 (L): CA 58.238 58.238 57.990 0.248 RESID 8 (L): CB 41.454 41.454 41.972 -0.519 RESID 8 (L): H 8.546 8.546 8.353 0.193 RESID 9 (A): N 118.910 118.910 120.095 -1.185 RESID 9 (A): HA 3.876 3.876 4.037 -0.161 RESID 9 (A): CA 55.636 55.636 54.897 0.739 RESID 9 (A): CB 18.575 18.575 18.372 0.203 RESID 9 (A): H 8.076 8.076 7.686 0.390 RESID 10 (R): N 116.760 116.760 118.816 -2.056 RESID 10 (R): HA 3.952 3.952 4.021 -0.069 RESID 10 (R): CA 58.710 58.710 59.004 -0.294 RESID 10 (R): CB 29.724 29.724 30.136 -0.412 RESID 10 (R): H 7.556 7.556 7.815 -0.259 RESID 11 (Y): N 117.102 117.102 119.608 -2.506 RESID 11 (Y): HA 4.347 4.347 4.223 0.124 RESID 11 (Y): CA 61.698 61.698 61.898 -0.200 RESID 11 (Y): CB 38.308 38.308 38.450 -0.142 RESID 11 (Y): H 7.510 7.510 7.549 -0.039 RESID 12 (L): N 116.791 116.791 117.662 -0.871 RESID 12 (L): HA 3.897 3.897 4.058 -0.161 RESID 12 (L): CA 57.576 57.576 57.637 -0.061 RESID 12 (L): CB 40.946 40.946 42.064 -1.118 RESID 12 (L): H 7.893 7.893 7.714 0.179 RESID 13 (E): N 117.866 117.866 117.446 0.420 RESID 13 (E): HA 3.248 3.248 4.129 -0.881 RESID 13 (E): CA 57.666 57.666 58.247 -0.581 RESID 13 (E): CB 28.253 28.253 29.701 -1.448 RESID 13 (E): H 7.975 7.975 7.592 0.383 RESID 14 (D): N 116.190 116.190 117.297 -1.107 RESID 14 (D): HA 4.637 4.637 4.415 0.222 RESID 14 (D): CA 54.135 54.135 54.989 -0.854 RESID 14 (D): CB 38.654 38.654 40.842 -2.188 RESID 14 (D): H 7.293 7.293 7.775 -0.482 RESID 15 (L): N 119.530 119.530 118.706 0.824 RESID 15 (L): HA 4.309 4.309 4.332 -0.023 RESID 15 (L): CA 54.689 54.689 53.924 0.765 RESID 15 (L): CB 41.930 41.930 42.687 -0.757 RESID 15 (L): H 7.301 7.301 7.134 0.167 RESID 16 (E): N 121.840 121.840 120.304 1.536 RESID 16 (E): HA 4.516 4.516 4.140 0.376 RESID 16 (E): CA 55.806 55.806 56.472 -0.666 RESID 16 (E): CB 29.232 29.232 31.153 -1.921 RESID 16 (E): H 8.837 8.837 8.403 0.434 RESID 17 (D): N 122.070 122.070 123.979 -1.909 RESID 17 (D): HA 4.349 4.349 4.293 0.056 RESID 17 (D): CA 58.768 58.768 58.016 0.752 RESID 17 (D): CB 40.358 40.358 40.826 -0.468 RESID 17 (D): H 8.951 8.951 8.705 0.246 RESID 18 (V): N 118.150 118.150 118.849 -0.699 RESID 18 (V): HA 3.859 3.859 3.805 0.054 RESID 18 (V): CA 65.986 65.986 65.152 0.834 RESID 18 (V): CB 31.543 31.543 31.501 0.042 RESID 18 (V): H 8.613 8.613 7.787 0.826 RESID 19 (D): N 120.600 120.600 119.783 0.817 RESID 19 (D): HA 4.706 4.706 4.396 0.310 RESID 19 (D): CA 56.820 56.820 56.827 -0.007 RESID 19 (D): CB 41.858 41.858 40.415 1.443 RESID 19 (D): H 7.358 7.358 8.248 -0.890 RESID 20 (L): N 123.020 123.020 120.752 2.268 RESID 20 (L): HA 4.147 4.147 4.074 0.073 RESID 20 (L): CA 58.115 58.115 58.167 -0.052 RESID 20 (L): CB 40.919 40.919 42.061 -1.142 RESID 20 (L): H 8.635 8.635 8.118 0.517 RESID 21 (K): N 119.120 119.120 118.705 0.415 RESID 21 (K): HA 4.032 4.032 3.922 0.110 RESID 21 (K): CA 60.340 60.340 59.569 0.771 RESID 21 (K): CB 32.291 32.291 32.006 0.285 RESID 21 (K): H 7.914 7.914 7.376 0.538 RESID 22 (K): N 118.660 118.660 119.073 -0.413 RESID 22 (K): HA 4.180 4.180 3.951 0.229 RESID 22 (K): CA 60.179 60.179 59.489 0.690 RESID 22 (K): CB 33.615 33.615 32.091 1.524 RESID 22 (K): H 7.715 7.715 7.461 0.254 RESID 23 (F): N 123.360 123.360 118.513 4.847 RESID 23 (F): HA 3.971 3.971 4.098 -0.127 RESID 23 (F): CA 61.390 61.390 61.734 -0.344 RESID 23 (F): CB 40.453 40.453 39.114 1.339 RESID 23 (F): H 9.148 9.148 7.805 1.343 RESID 24 (K): N 117.660 117.660 119.791 -2.131 RESID 24 (K): HA 3.775 3.775 4.140 -0.365 RESID 24 (K): CA 61.215 61.215 59.517 1.698 RESID 24 (K): CB 33.307 33.307 32.236 1.071 RESID 24 (K): H 8.750 8.750 7.555 1.195 RESID 25 (M): N 118.140 118.140 118.322 -0.182 RESID 25 (M): HA 3.955 3.955 4.207 -0.252 RESID 25 (M): CA 59.261 59.261 59.205 0.056 RESID 25 (M): CB 32.276 32.276 32.949 -0.673 RESID 25 (M): H 8.005 8.005 7.701 0.304 RESID 26 (H): N 114.610 114.610 117.226 -2.616 RESID 26 (H): HA 4.321 4.321 4.360 -0.039 RESID 26 (H): CA 59.208 59.208 58.855 0.353 RESID 26 (H): CB 29.572 29.572 29.489 0.083 RESID 26 (H): H 7.779 7.779 8.393 -0.614 RESID 27 (L): N 119.460 119.460 119.237 0.223 RESID 27 (L): HA 4.001 4.001 4.049 -0.048 RESID 27 (L): CA 57.746 57.746 57.793 -0.047 RESID 27 (L): CB 42.906 42.906 42.220 0.686 RESID 27 (L): H 7.954 7.954 7.849 0.105 RESID 28 (E): N 116.810 116.810 117.727 -0.917 RESID 28 (E): HA 4.303 4.303 4.167 0.136 RESID 28 (E): CA 57.240 57.240 58.525 -1.285 RESID 28 (E): CB 28.501 28.501 29.767 -1.266 RESID 28 (E): H 7.870 7.870 7.739 0.131 RESID 29 (D): N 116.732 116.732 119.926 -3.194 RESID 29 (D): HA 4.868 4.868 4.585 0.283 RESID 29 (D): CA 52.127 52.127 53.780 -1.653 RESID 29 (D): CB 38.930 38.930 40.440 -1.510 RESID 29 (D): H 7.548 7.548 7.905 -0.357 RESID 30 (Y): N 125.460 125.460 121.471 3.989 RESID 30 (Y): HA 4.334 4.334 4.459 -0.125 RESID 30 (Y): CA 58.750 58.750 56.193 2.558 RESID 30 (Y): CB 39.049 39.049 38.883 0.166 RESID 30 (Y): H 6.837 6.837 7.470 -0.633 RESID 32 (P): HA 4.533 4.533 4.486 0.047 RESID 32 (P): CA 63.322 63.322 63.212 0.110 RESID 32 (P): CB 31.329 31.329 32.041 -0.712 RESID 33 (Q): N 120.060 120.060 124.431 -4.371 RESID 33 (Q): HA 4.287 4.287 4.252 0.035 RESID 33 (Q): CA 56.012 56.012 55.758 0.254 RESID 33 (Q): CB 29.730 29.730 29.326 0.404 RESID 33 (Q): H 8.453 8.453 8.586 -0.133 RESID 34 (K): N 121.020 121.020 117.591 3.429 RESID 34 (K): HA 4.127 4.127 4.125 0.002 RESID 34 (K): CA 57.248 57.248 56.735 0.513 RESID 34 (K): CB 31.837 31.837 31.208 0.629 RESID 34 (K): H 8.376 8.376 8.374 0.002 RESID 35 (G): N 110.370 110.370 107.259 3.111 RESID 35 (G): CA 45.999 45.999 44.876 1.123 RESID 35 (G): H 8.630 8.630 8.150 0.480 RESID 36 (C): N 117.850 117.850 120.044 -2.194 RESID 36 (C): HA 4.684 4.684 4.785 -0.101 RESID 36 (C): CA 58.492 58.492 58.393 0.099 RESID 36 (C): CB 29.919 29.919 29.428 0.491 RESID 36 (C): H 7.855 7.855 7.814 0.041 RESID 37 (I): N 125.540 125.540 126.965 -1.425 RESID 37 (I): HA 4.604 4.604 4.391 0.213 RESID 37 (I): CA 58.243 58.243 59.598 -1.355 RESID 37 (I): CB 39.328 39.328 38.956 0.372 RESID 37 (I): H 9.362 9.362 8.483 0.879 RESID 38 (P): HA 4.350 4.350 4.450 -0.100 RESID 38 (P): CA 62.245 62.245 62.243 0.002 RESID 38 (P): CB 32.460 32.460 32.170 0.290 RESID 39 (L): N 120.950 120.950 124.221 -3.271 RESID 39 (L): HA 3.890 3.890 4.402 -0.512 RESID 39 (L): CA 52.353 52.353 52.661 -0.308 RESID 39 (L): CB 41.378 41.378 40.470 0.908 RESID 39 (L): H 7.503 7.503 8.227 -0.724 RESID 40 (P): HA 4.350 4.350 4.439 -0.089 RESID 40 (P): CA 62.301 62.301 62.819 -0.518 RESID 40 (P): CB 32.248 32.248 32.300 -0.051 RESID 41 (R): N 127.030 127.030 125.123 1.907 RESID 41 (R): HA 3.828 3.828 3.994 -0.166 RESID 41 (R): CA 60.704 60.704 59.386 1.319 RESID 41 (R): CB 30.281 30.281 29.370 0.911 RESID 41 (R): H 8.997 8.997 8.694 0.303 RESID 42 (G): N 106.770 106.770 107.537 -0.767 RESID 42 (G): CA 47.505 47.505 46.817 0.688 RESID 42 (G): H 8.820 8.820 8.571 0.249 RESID 43 (Q): N 118.070 118.070 119.883 -1.813 RESID 43 (Q): HA 4.014 4.014 4.145 -0.131 RESID 43 (Q): CA 58.697 58.697 58.665 0.032 RESID 43 (Q): CB 29.820 29.820 28.091 1.729 RESID 43 (Q): H 7.724 7.724 7.900 -0.176 RESID 44 (T): N 115.670 115.670 115.877 -0.207 RESID 44 (T): HA 4.220 4.220 4.162 0.058 RESID 44 (T): CA 67.781 67.781 65.944 1.837 RESID 44 (T): CB 67.781 67.781 68.934 -1.153 RESID 44 (T): H 7.641 7.641 7.915 -0.274 RESID 45 (E): N 119.340 119.340 122.236 -2.896 RESID 45 (E): HA 3.750 3.750 4.199 -0.449 RESID 45 (E): CA 59.829 59.829 58.721 1.107 RESID 45 (E): CB 29.325 29.325 28.852 0.473 RESID 45 (E): H 8.412 8.412 8.321 0.091 RESID 46 (K): N 115.700 115.700 118.908 -3.208 RESID 46 (K): HA 4.172 4.172 4.146 0.026 RESID 46 (K): CA 56.837 56.837 56.703 0.134 RESID 46 (K): CB 33.281 33.281 32.684 0.597 RESID 46 (K): H 7.289 7.289 7.691 -0.402 RESID 47 (A): N 121.880 121.880 121.842 0.038 RESID 47 (A): HA 4.287 4.287 4.208 0.079 RESID 47 (A): CA 53.101 53.101 52.327 0.774 RESID 47 (A): CB 19.676 19.676 19.547 0.129 RESID 47 (A): H 7.072 7.072 7.312 -0.240 RESID 48 (D): N 121.440 121.440 124.529 -3.089 RESID 48 (D): HA 4.663 4.663 4.725 -0.062 RESID 48 (D): CA 52.046 52.046 53.916 -1.870 RESID 48 (D): CB 39.703 39.703 42.162 -2.459 RESID 48 (D): H 8.654 8.654 8.325 0.329 RESID 49 (H): N 112.540 112.540 120.170 -7.630 RESID 49 (H): HA 3.972 3.972 4.187 -0.215 RESID 49 (H): CA 60.276 60.276 59.610 0.666 RESID 49 (H): CB 28.741 28.741 28.848 -0.107 RESID 49 (H): H 8.316 8.316 9.144 -0.828 RESID 50 (V): N 117.460 117.460 119.395 -1.935 RESID 50 (V): HA 3.677 3.677 3.503 0.174 RESID 50 (V): CA 65.823 65.823 65.899 -0.076 RESID 50 (V): CB 31.803 31.803 31.376 0.427 RESID 50 (V): H 7.610 7.610 7.093 0.517 RESID 51 (D): N 121.430 121.430 119.220 2.210 RESID 51 (D): HA 4.435 4.435 4.321 0.114 RESID 51 (D): CA 56.592 56.592 57.085 -0.493 RESID 51 (D): CB 39.415 39.415 40.268 -0.853 RESID 51 (D): H 8.490 8.490 7.933 0.557 RESID 52 (L): N 121.030 121.030 121.530 -0.500 RESID 52 (L): HA 3.967 3.967 3.947 0.020 RESID 52 (L): CA 57.677 57.677 58.089 -0.412 RESID 52 (L): CB 41.708 41.708 40.980 0.728 RESID 52 (L): H 8.649 8.649 8.671 -0.022 RESID 53 (A): N 120.440 120.440 119.183 1.257 RESID 53 (A): HA 3.935 3.935 4.054 -0.119 RESID 53 (A): CA 55.598 55.598 54.870 0.728 RESID 53 (A): CB 18.094 18.094 18.442 -0.348 RESID 53 (A): H 7.423 7.423 7.660 -0.237 RESID 54 (T): N 113.210 113.210 116.769 -3.559 RESID 54 (T): HA 3.712 3.712 4.058 -0.346 RESID 54 (T): CA 66.864 66.864 66.545 0.319 RESID 54 (T): CB 68.868 68.868 68.869 -0.001 RESID 54 (T): H 7.683 7.683 7.529 0.154 RESID 55 (L): N 122.800 122.800 123.281 -0.481 RESID 55 (L): HA 4.174 4.174 4.229 -0.055 RESID 55 (L): CA 58.403 58.403 58.053 0.350 RESID 55 (L): CB 43.038 43.038 42.032 1.006 RESID 55 (L): H 8.314 8.314 8.513 -0.199 RESID 56 (M): N 115.790 115.790 119.748 -3.958 RESID 56 (M): HA 3.831 3.831 4.218 -0.387 RESID 56 (M): CA 60.849 60.849 59.676 1.173 RESID 56 (M): CB 34.668 34.668 32.844 1.824 RESID 56 (M): H 8.379 8.379 7.877 0.502 RESID 57 (I): N 120.370 120.370 119.314 1.056 RESID 57 (I): HA 3.437 3.437 3.803 -0.366 RESID 57 (I): CA 64.850 64.850 64.675 0.175 RESID 57 (I): CB 38.352 38.352 38.031 0.321 RESID 57 (I): H 8.007 8.007 8.001 0.006 RESID 58 (D): N 122.569 122.569 119.633 2.936 RESID 58 (D): HA 4.347 4.347 4.401 -0.054 RESID 58 (D): CA 56.662 56.662 57.225 -0.563 RESID 58 (D): CB 37.910 37.910 41.194 -3.284 RESID 58 (D): H 9.271 9.271 8.139 1.132 RESID 59 (F): N 114.340 114.340 118.329 -3.989 RESID 59 (F): HA 4.224 4.224 4.481 -0.257 RESID 59 (F): CA 61.376 61.376 60.582 0.794 RESID 59 (F): CB 40.530 40.530 39.891 0.639 RESID 59 (F): H 8.025 8.025 7.964 0.061 RESID 60 (N): N 112.830 112.830 115.841 -3.011 RESID 60 (N): HA 4.132 4.132 4.840 -0.708 RESID 60 (N): CA 54.614 54.614 53.761 0.853 RESID 60 (N): CB 42.960 42.960 40.589 2.371 RESID 60 (N): H 7.601 7.601 7.933 -0.332 RESID 61 (G): N 110.840 110.840 107.385 3.455 RESID 61 (G): CA 44.742 44.742 44.662 0.080 RESID 61 (G): H 8.626 8.626 7.223 1.403 RESID 62 (E): N 117.990 117.990 121.295 -3.305 RESID 62 (E): HA 3.932 3.932 3.984 -0.052 RESID 62 (E): CA 61.739 61.739 59.250 2.489 RESID 62 (E): CB 30.248 30.248 29.332 0.916 RESID 62 (E): H 8.841 8.841 8.712 0.129 RESID 63 (E): N 118.090 118.090 119.722 -1.632 RESID 63 (E): HA 4.028 4.028 3.910 0.118 RESID 63 (E): CA 60.752 60.752 59.015 1.737 RESID 63 (E): CB 28.324 28.324 28.983 -0.659 RESID 63 (E): H 8.535 8.535 8.434 0.101 RESID 64 (K): N 119.720 119.720 119.798 -0.078 RESID 64 (K): HA 4.082 4.082 4.193 -0.111 RESID 64 (K): CA 59.184 59.184 58.941 0.243 RESID 64 (K): CB 31.758 31.758 32.428 -0.670 RESID 64 (K): H 9.107 9.107 7.942 1.165 RESID 65 (A): N 120.030 120.030 121.907 -1.877 RESID 65 (A): HA 3.918 3.918 4.196 -0.278 RESID 65 (A): CA 55.934 55.934 55.276 0.658 RESID 65 (A): CB 19.589 19.589 18.084 1.505 RESID 65 (A): H 8.179 8.179 8.148 0.031 RESID 66 (W): N 116.210 116.210 119.680 -3.470 RESID 66 (W): HA 3.974 3.974 4.266 -0.292 RESID 66 (W): CA 61.302 61.302 60.436 0.866 RESID 66 (W): CB 28.955 28.955 28.586 0.369 RESID 66 (W): H 7.900 7.900 7.786 0.114 RESID 67 (A): N 119.640 119.640 122.095 -2.455 RESID 67 (A): HA 4.031 4.031 4.016 0.015 RESID 67 (A): CA 55.612 55.612 55.235 0.377 RESID 67 (A): CB 18.106 18.106 18.249 -0.143 RESID 67 (A): H 7.754 7.754 7.810 -0.056 RESID 68 (M): N 118.260 118.260 116.605 1.655 RESID 68 (M): HA 4.262 4.262 4.424 -0.162 RESID 68 (M): CA 58.647 58.647 57.104 1.543 RESID 68 (M): CB 34.369 34.369 31.997 2.373 RESID 68 (M): H 8.500 8.500 8.329 0.171 RESID 69 (A): N 120.358 120.358 123.499 -3.141 RESID 69 (A): HA 3.573 3.573 4.299 -0.726 RESID 69 (A): CA 55.629 55.629 55.150 0.479 RESID 69 (A): CB 17.713 17.713 18.353 -0.640 RESID 69 (A): H 7.922 7.922 8.301 -0.379 RESID 70 (V): N 114.916 114.916 117.777 -2.861 RESID 70 (V): HA 3.403 3.403 3.441 -0.038 RESID 70 (V): CA 67.934 67.934 66.442 1.492 RESID 70 (V): CB 32.288 32.288 31.177 1.111 RESID 70 (V): H 8.202 8.202 8.367 -0.165 RESID 71 (W): N 118.400 118.400 121.660 -3.260 RESID 71 (W): HA 4.137 4.137 4.269 -0.132 RESID 71 (W): CA 62.262 62.262 61.571 0.691 RESID 71 (W): CB 29.242 29.242 29.643 -0.401 RESID 71 (W): H 7.806 7.806 7.776 0.030 RESID 72 (I): N 119.430 119.430 119.028 0.402 RESID 72 (I): HA 3.122 3.122 3.726 -0.604 RESID 72 (I): CA 65.863 65.863 64.779 1.084 RESID 72 (I): CB 36.670 36.670 37.994 -1.324 RESID 72 (I): H 8.654 8.654 7.776 0.878 RESID 73 (F): N 118.760 118.760 119.773 -1.013 RESID 73 (F): HA 4.514 4.514 4.107 0.407 RESID 73 (F): CA 59.154 59.154 60.511 -1.357 RESID 73 (F): CB 37.321 37.321 38.027 -0.706 RESID 73 (F): H 9.015 9.015 7.614 1.401 RESID 74 (A): N 118.190 118.190 119.873 -1.683 RESID 74 (A): HA 3.661 3.661 3.983 -0.322 RESID 74 (A): CA 55.162 55.162 54.660 0.502 RESID 74 (A): CB 17.151 17.151 17.801 -0.650 RESID 74 (A): H 7.363 7.363 7.636 -0.273 RESID 75 (A): N 122.920 122.920 122.080 0.840 RESID 75 (A): HA 3.735 3.735 3.987 -0.252 RESID 75 (A): CA 54.626 54.626 54.360 0.266 RESID 75 (A): CB 17.577 17.577 18.238 -0.661 RESID 75 (A): H 7.640 7.640 7.040 0.600 RESID 76 (I): N 108.850 108.850 111.395 -2.545 RESID 76 (I): HA 4.496 4.496 4.166 0.330 RESID 76 (I): CA 60.678 60.678 60.476 0.202 RESID 76 (I): CB 37.392 37.392 36.578 0.814 RESID 76 (I): H 7.901 7.901 7.344 0.557 RESID 77 (N): N 116.232 116.232 118.390 -2.158 RESID 77 (N): HA 4.258 4.258 4.341 -0.083 RESID 77 (N): CA 55.070 55.070 54.468 0.602 RESID 77 (N): CB 36.918 36.918 37.617 -0.699 RESID 77 (N): H 7.865 7.865 7.641 0.224 RESID 78 (R): N 118.810 118.810 122.355 -3.545 RESID 78 (R): HA 4.968 4.968 4.395 0.573 RESID 78 (R): CA 50.923 50.923 55.693 -4.769 RESID 78 (R): CB 26.617 26.617 30.868 -4.251 RESID 78 (R): H 8.325 8.325 7.964 0.361 RESID 79 (R): N 122.270 122.270 121.781 0.489 RESID 79 (R): HA 3.911 3.911 4.019 -0.108 RESID 79 (R): CA 59.194 59.194 59.849 -0.655 RESID 79 (R): CB 29.558 29.558 29.844 -0.286 RESID 79 (R): H 8.171 8.171 8.652 -0.481 RESID 80 (D): N 117.180 117.180 118.730 -1.550 RESID 80 (D): HA 3.859 3.859 4.452 -0.593 RESID 80 (D): CA 56.165 56.165 57.220 -1.055 RESID 80 (D): CB 38.372 38.372 40.540 -2.168 RESID 80 (D): H 9.124 9.124 8.365 0.759 RESID 81 (L): N 120.540 120.540 120.700 -0.160 RESID 81 (L): HA 3.839 3.839 4.105 -0.266 RESID 81 (L): CA 56.763 56.763 57.283 -0.520 RESID 81 (L): CB 40.289 40.289 41.852 -1.562 RESID 81 (L): H 7.267 7.267 7.734 -0.467 RESID 82 (Y): N 119.140 119.140 119.724 -0.584 RESID 82 (Y): HA 4.159 4.159 4.154 0.005 RESID 82 (Y): CA 62.239 62.239 61.006 1.233 RESID 82 (Y): CB 38.691 38.691 38.086 0.605 RESID 82 (Y): H 8.041 8.041 7.901 0.140 RESID 83 (E): N 115.620 115.620 119.239 -3.619 RESID 83 (E): HA 3.696 3.696 3.512 0.184 RESID 83 (E): CA 59.080 59.080 59.337 -0.257 RESID 83 (E): CB 29.137 29.137 29.234 -0.097 RESID 83 (E): H 8.194 8.194 7.820 0.374 RESID 84 (K): N 118.080 118.080 117.886 0.194 RESID 84 (K): HA 3.917 3.917 4.113 -0.196 RESID 84 (K): CA 59.764 59.764 58.028 1.736 RESID 84 (K): CB 33.374 33.374 31.957 1.417 RESID 84 (K): H 7.446 7.446 7.411 0.035 RESID 85 (A): N 120.470 120.470 122.395 -1.925 RESID 85 (A): HA 4.123 4.123 3.826 0.297 RESID 85 (A): CA 55.110 55.110 54.903 0.207 RESID 85 (A): CB 18.382 18.382 17.982 0.400 RESID 85 (A): H 8.651 8.651 8.262 0.389 RESID 86 (K): N 117.610 117.610 115.914 1.696 RESID 86 (K): HA 4.010 4.010 3.955 0.055 RESID 86 (K): CA 59.169 59.169 58.225 0.944 RESID 86 (K): CB 31.791 31.791 32.275 -0.484 RESID 86 (K): H 8.059 8.059 7.832 0.227 RESID 87 (R): N 116.900 116.900 116.461 0.439 RESID 87 (R): HA 4.165 4.165 4.202 -0.037 RESID 87 (R): CA 57.700 57.700 57.939 -0.239 RESID 87 (R): CB 30.316 30.316 30.647 -0.331 RESID 87 (R): H 7.196 7.196 7.458 -0.262 RESID 88 (D): N 119.290 119.290 117.017 2.273 RESID 88 (D): HA 4.694 4.694 4.683 0.011 RESID 88 (D): CA 53.669 53.669 54.488 -0.819 RESID 88 (D): CB 42.419 42.419 41.962 0.457 RESID 88 (D): H 7.507 7.507 7.564 -0.057 RESID 89 (E): N 119.970 119.970 120.624 -0.654 RESID 89 (E): HA 3.404 3.404 4.207 -0.803 RESID 89 (E): CA 54.435 54.435 54.867 -0.432 RESID 89 (E): CB 28.221 28.221 29.357 -1.136 RESID 89 (E): H 7.337 7.337 7.368 -0.031 RESID 90 (P): HA 4.206 4.206 4.492 -0.286 RESID 90 (P): CA 63.256 63.256 62.719 0.537 RESID 90 (P): CB 31.793 31.793 32.442 -0.649 N HA C CA CB H RESID 3 (S): -2.978 0.072 ----- -0.042 0.066 0.282 RESID 4 (T): -2.475 0.213 ----- -1.091 -0.221 0.036 RESID 5 (R): 0.220 -0.106 ----- -0.129 0.232 -0.007 RESID 6 (C): 1.255 0.022 ----- -1.939 -0.392 0.393 RESID 7 (K): 2.216 -0.005 ----- 0.016 0.383 1.064 RESID 8 (L): 0.434 -0.169 ----- 0.248 -0.519 0.193 RESID 9 (A): -1.185 -0.161 ----- 0.739 0.203 0.390 RESID 10 (R): -2.056 -0.069 ----- -0.294 -0.412 -0.259 RESID 11 (Y): -2.506 0.124 ----- -0.200 -0.142 -0.039 RESID 12 (L): -0.871 -0.161 ----- -0.061 -1.118 0.179 RESID 13 (E): 0.420 -0.881 ----- -0.581 -1.448 0.383 RESID 14 (D): -1.107 0.222 ----- -0.854 -2.188 -0.482 RESID 15 (L): 0.824 -0.023 ----- 0.765 -0.757 0.167 RESID 16 (E): 1.536 0.376 ----- -0.666 -1.921 0.434 RESID 17 (D): -1.909 0.056 ----- 0.752 -0.468 0.246 RESID 18 (V): -0.699 0.054 ----- 0.834 0.042 0.826 RESID 19 (D): 0.817 0.310 ----- -0.007 1.443 -0.890 RESID 20 (L): 2.268 0.073 ----- -0.052 -1.142 0.517 RESID 21 (K): 0.415 0.110 ----- 0.771 0.285 0.538 RESID 22 (K): -0.413 0.229 ----- 0.690 1.524 0.254 RESID 23 (F): 4.847 -0.127 ----- -0.344 1.339 1.343 RESID 24 (K): -2.131 -0.365 ----- 1.698 1.071 1.195 RESID 25 (M): -0.182 -0.252 ----- 0.056 -0.673 0.304 RESID 26 (H): -2.616 -0.039 ----- 0.353 0.083 -0.614 RESID 27 (L): 0.223 -0.048 ----- -0.047 0.686 0.105 RESID 28 (E): -0.917 0.136 ----- -1.285 -1.266 0.131 RESID 29 (D): -3.194 0.283 ----- -1.653 -1.510 -0.357 RESID 30 (Y): 3.989 -0.125 ----- 2.558 0.166 -0.633 RESID 32 (P): ----- 0.047 ----- 0.110 -0.712 ----- RESID 33 (Q): -4.371 0.035 ----- 0.254 0.404 -0.133 RESID 34 (K): 3.429 0.002 ----- 0.513 0.629 0.002 RESID 35 (G): 3.111 ----- ----- 1.123 ----- 0.480 RESID 36 (C): -2.194 -0.101 ----- 0.099 0.491 0.041 RESID 37 (I): -1.425 0.213 ----- -1.355 0.372 0.879 RESID 38 (P): ----- -0.100 ----- 0.002 0.290 ----- RESID 39 (L): -3.271 -0.512 ----- -0.308 0.908 -0.724 RESID 40 (P): ----- -0.089 ----- -0.518 -0.051 ----- RESID 41 (R): 1.907 -0.166 ----- 1.319 0.911 0.303 RESID 42 (G): -0.767 ----- ----- 0.688 ----- 0.249 RESID 43 (Q): -1.813 -0.131 ----- 0.032 1.729 -0.176 RESID 44 (T): -0.207 0.058 ----- 1.837 -1.153 -0.274 RESID 45 (E): -2.896 -0.449 ----- 1.107 0.473 0.091 RESID 46 (K): -3.208 0.026 ----- 0.134 0.597 -0.402 RESID 47 (A): 0.038 0.079 ----- 0.774 0.129 -0.240 RESID 48 (D): -3.089 -0.062 ----- -1.870 -2.459 0.329 RESID 49 (H): -7.630 -0.215 ----- 0.666 -0.107 -0.828 RESID 50 (V): -1.935 0.174 ----- -0.076 0.427 0.517 RESID 51 (D): 2.210 0.114 ----- -0.493 -0.853 0.557 RESID 52 (L): -0.500 0.020 ----- -0.412 0.728 -0.022 RESID 53 (A): 1.257 -0.119 ----- 0.728 -0.348 -0.237 RESID 54 (T): -3.559 -0.346 ----- 0.319 -0.001 0.154 RESID 55 (L): -0.481 -0.055 ----- 0.350 1.006 -0.199 RESID 56 (M): -3.958 -0.387 ----- 1.173 1.824 0.502 RESID 57 (I): 1.056 -0.366 ----- 0.175 0.321 0.006 RESID 58 (D): 2.936 -0.054 ----- -0.563 -3.284 1.132 RESID 59 (F): -3.989 -0.257 ----- 0.794 0.639 0.061 RESID 60 (N): -3.011 -0.708 ----- 0.853 2.371 -0.332 RESID 61 (G): 3.455 ----- ----- 0.080 ----- 1.403 RESID 62 (E): -3.305 -0.052 ----- 2.489 0.916 0.129 RESID 63 (E): -1.632 0.118 ----- 1.737 -0.659 0.101 RESID 64 (K): -0.078 -0.111 ----- 0.243 -0.670 1.165 RESID 65 (A): -1.877 -0.278 ----- 0.658 1.505 0.031 RESID 66 (W): -3.470 -0.292 ----- 0.866 0.369 0.114 RESID 67 (A): -2.455 0.015 ----- 0.377 -0.143 -0.056 RESID 68 (M): 1.655 -0.162 ----- 1.543 2.373 0.171 RESID 69 (A): -3.141 -0.726 ----- 0.479 -0.640 -0.379 RESID 70 (V): -2.861 -0.038 ----- 1.492 1.111 -0.165 RESID 71 (W): -3.260 -0.132 ----- 0.691 -0.401 0.030 RESID 72 (I): 0.402 -0.604 ----- 1.084 -1.324 0.878 RESID 73 (F): -1.013 0.407 ----- -1.357 -0.706 1.401 RESID 74 (A): -1.683 -0.322 ----- 0.502 -0.650 -0.273 RESID 75 (A): 0.840 -0.252 ----- 0.266 -0.661 0.600 RESID 76 (I): -2.545 0.330 ----- 0.202 0.814 0.557 RESID 77 (N): -2.158 -0.083 ----- 0.602 -0.699 0.224 RESID 78 (R): -3.545 0.573 ----- -4.769 -4.251 0.361 RESID 79 (R): 0.489 -0.108 ----- -0.655 -0.286 -0.481 RESID 80 (D): -1.550 -0.593 ----- -1.055 -2.168 0.759 RESID 81 (L): -0.160 -0.266 ----- -0.520 -1.562 -0.467 RESID 82 (Y): -0.584 0.005 ----- 1.233 0.605 0.140 RESID 83 (E): -3.619 0.184 ----- -0.257 -0.097 0.374 RESID 84 (K): 0.194 -0.196 ----- 1.736 1.417 0.035 RESID 85 (A): -1.925 0.297 ----- 0.207 0.400 0.389 RESID 86 (K): 1.696 0.055 ----- 0.944 -0.484 0.227 RESID 87 (R): 0.439 -0.037 ----- -0.239 -0.331 -0.262 RESID 88 (D): 2.273 0.011 ----- -0.819 0.457 -0.057 RESID 89 (E): -0.654 -0.803 ----- -0.432 -1.136 -0.031 RESID 90 (P): ----- -0.286 ----- 0.537 -0.649 ----- DATA CS_STAT_INFO N RMS: 2.386 ppm Count: 83 Average Difference: 0.822 +/- 2.253 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 91 Average Difference: 0.081 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 88 Average Difference: -0.168 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 1.138 ppm Count: 85 Average Difference: 0.107 +/- 1.140 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 83 Average Difference: -0.173 +/- 0.494 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.156 4.156 4.576 -0.420 RESID 2 (A): CA 51.703 51.703 52.156 -0.453 RESID 2 (A): CB 19.641 19.641 19.809 -0.168 RESID 3 (S): N 115.850 115.850 117.367 -1.517 RESID 3 (S): HA 4.696 4.696 4.526 0.170 RESID 3 (S): CA 57.756 57.756 57.146 0.610 RESID 3 (S): CB 64.325 64.325 64.472 -0.147 RESID 3 (S): H 8.757 8.757 8.452 0.305 RESID 4 (T): N 118.590 118.590 121.520 -2.930 RESID 4 (T): HA 4.213 4.213 4.225 -0.012 RESID 4 (T): CA 64.714 64.714 65.116 -0.402 RESID 4 (T): CB 68.864 68.864 68.911 -0.047 RESID 4 (T): H 8.854 8.854 8.755 0.099 RESID 5 (R): N 122.240 122.240 122.585 -0.345 RESID 5 (R): HA 3.969 3.969 3.989 -0.020 RESID 5 (R): CA 59.259 59.259 60.112 -0.853 RESID 5 (R): CB 30.271 30.271 30.019 0.252 RESID 5 (R): H 8.535 8.535 7.703 0.832 RESID 6 (C): N 118.400 118.400 116.289 2.111 RESID 6 (C): HA 4.247 4.247 4.261 -0.014 RESID 6 (C): CA 61.224 61.224 62.787 -1.563 RESID 6 (C): CB 27.203 27.203 27.101 0.102 RESID 6 (C): H 8.174 8.174 7.803 0.371 RESID 7 (K): N 123.084 123.084 121.164 1.920 RESID 7 (K): HA 4.068 4.068 4.057 0.011 RESID 7 (K): CA 59.684 59.684 59.584 0.100 RESID 7 (K): CB 32.837 32.837 32.392 0.445 RESID 7 (K): H 8.395 8.395 7.191 1.204 RESID 8 (L): N 120.110 120.110 119.933 0.177 RESID 8 (L): HA 3.974 3.974 4.119 -0.145 RESID 8 (L): CA 58.238 58.238 57.788 0.450 RESID 8 (L): CB 41.454 41.454 41.930 -0.476 RESID 8 (L): H 8.546 8.546 8.451 0.095 RESID 9 (A): N 118.910 118.910 120.715 -1.805 RESID 9 (A): HA 3.876 3.876 4.033 -0.157 RESID 9 (A): CA 55.636 55.636 55.026 0.610 RESID 9 (A): CB 18.575 18.575 18.327 0.248 RESID 9 (A): H 8.076 8.076 7.729 0.347 RESID 10 (R): N 116.760 116.760 118.762 -2.002 RESID 10 (R): HA 3.952 3.952 4.119 -0.167 RESID 10 (R): CA 58.710 58.710 59.002 -0.292 RESID 10 (R): CB 29.724 29.724 29.960 -0.236 RESID 10 (R): H 7.556 7.556 7.400 0.156 RESID 11 (Y): N 117.102 117.102 119.093 -1.991 RESID 11 (Y): HA 4.347 4.347 4.215 0.132 RESID 11 (Y): CA 61.698 61.698 61.808 -0.110 RESID 11 (Y): CB 38.308 38.308 38.569 -0.261 RESID 11 (Y): H 7.510 7.510 7.444 0.066 RESID 12 (L): N 116.791 116.791 117.391 -0.600 RESID 12 (L): HA 3.897 3.897 3.851 0.046 RESID 12 (L): CA 57.576 57.576 57.455 0.121 RESID 12 (L): CB 40.946 40.946 41.199 -0.253 RESID 12 (L): H 7.893 7.893 7.554 0.339 RESID 13 (E): N 117.866 117.866 117.579 0.287 RESID 13 (E): HA 3.248 3.248 4.041 -0.793 RESID 13 (E): CA 57.666 57.666 58.231 -0.565 RESID 13 (E): CB 28.253 28.253 30.027 -1.774 RESID 13 (E): H 7.975 7.975 7.600 0.375 RESID 14 (D): N 116.190 116.190 117.726 -1.536 RESID 14 (D): HA 4.637 4.637 4.578 0.059 RESID 14 (D): CA 54.135 54.135 54.664 -0.529 RESID 14 (D): CB 38.654 38.654 40.913 -2.259 RESID 14 (D): H 7.293 7.293 7.794 -0.501 RESID 15 (L): N 119.530 119.530 120.160 -0.630 RESID 15 (L): HA 4.309 4.309 4.292 0.017 RESID 15 (L): CA 54.689 54.689 54.172 0.516 RESID 15 (L): CB 41.930 41.930 43.107 -1.177 RESID 15 (L): H 7.301 7.301 7.289 0.012 RESID 16 (E): N 121.840 121.840 121.076 0.764 RESID 16 (E): HA 4.516 4.516 4.131 0.385 RESID 16 (E): CA 55.806 55.806 56.673 -0.867 RESID 16 (E): CB 29.232 29.232 30.989 -1.757 RESID 16 (E): H 8.837 8.837 8.506 0.331 RESID 17 (D): N 122.070 122.070 124.346 -2.276 RESID 17 (D): HA 4.349 4.349 4.315 0.034 RESID 17 (D): CA 58.768 58.768 57.855 0.913 RESID 17 (D): CB 40.358 40.358 40.738 -0.380 RESID 17 (D): H 8.951 8.951 8.731 0.220 RESID 18 (V): N 118.150 118.150 119.542 -1.392 RESID 18 (V): HA 3.859 3.859 3.870 -0.011 RESID 18 (V): CA 65.986 65.986 65.671 0.314 RESID 18 (V): CB 31.543 31.543 31.557 -0.014 RESID 18 (V): H 8.613 8.613 7.896 0.717 RESID 19 (D): N 120.600 120.600 118.678 1.922 RESID 19 (D): HA 4.706 4.706 4.464 0.242 RESID 19 (D): CA 56.820 56.820 57.311 -0.491 RESID 19 (D): CB 41.858 41.858 40.023 1.835 RESID 19 (D): H 7.358 7.358 8.409 -1.051 RESID 20 (L): N 123.020 123.020 121.551 1.469 RESID 20 (L): HA 4.147 4.147 4.075 0.072 RESID 20 (L): CA 58.115 58.115 57.774 0.341 RESID 20 (L): CB 40.919 40.919 42.048 -1.129 RESID 20 (L): H 8.635 8.635 8.303 0.332 RESID 21 (K): N 119.120 119.120 119.193 -0.073 RESID 21 (K): HA 4.032 4.032 3.941 0.091 RESID 21 (K): CA 60.340 60.340 59.904 0.436 RESID 21 (K): CB 32.291 32.291 32.223 0.068 RESID 21 (K): H 7.914 7.914 7.925 -0.011 RESID 22 (K): N 118.660 118.660 119.203 -0.543 RESID 22 (K): HA 4.180 4.180 4.039 0.141 RESID 22 (K): CA 60.179 60.179 59.436 0.743 RESID 22 (K): CB 33.615 33.615 32.316 1.300 RESID 22 (K): H 7.715 7.715 7.564 0.151 RESID 23 (F): N 123.360 123.360 119.325 4.035 RESID 23 (F): HA 3.971 3.971 4.247 -0.276 RESID 23 (F): CA 61.390 61.390 62.011 -0.621 RESID 23 (F): CB 40.453 40.453 39.090 1.363 RESID 23 (F): H 9.148 9.148 7.818 1.330 RESID 24 (K): N 117.660 117.660 119.031 -1.371 RESID 24 (K): HA 3.775 3.775 4.083 -0.308 RESID 24 (K): CA 61.215 61.215 59.823 1.392 RESID 24 (K): CB 33.307 33.307 32.325 0.981 RESID 24 (K): H 8.750 8.750 7.559 1.191 RESID 25 (M): N 118.140 118.140 119.289 -1.149 RESID 25 (M): HA 3.955 3.955 4.152 -0.197 RESID 25 (M): CA 59.261 59.261 57.192 2.069 RESID 25 (M): CB 32.276 32.276 32.295 -0.019 RESID 25 (M): H 8.005 8.005 8.063 -0.058 RESID 26 (H): N 114.610 114.610 118.035 -3.425 RESID 26 (H): HA 4.321 4.321 4.337 -0.016 RESID 26 (H): CA 59.208 59.208 59.269 -0.061 RESID 26 (H): CB 29.572 29.572 30.045 -0.473 RESID 26 (H): H 7.779 7.779 8.015 -0.236 RESID 27 (L): N 119.460 119.460 118.694 0.766 RESID 27 (L): HA 4.001 4.001 4.152 -0.151 RESID 27 (L): CA 57.746 57.746 57.566 0.180 RESID 27 (L): CB 42.906 42.906 42.272 0.634 RESID 27 (L): H 7.954 7.954 7.541 0.413 RESID 28 (E): N 116.810 116.810 117.529 -0.719 RESID 28 (E): HA 4.303 4.303 4.180 0.123 RESID 28 (E): CA 57.240 57.240 58.517 -1.277 RESID 28 (E): CB 28.501 28.501 29.375 -0.874 RESID 28 (E): H 7.870 7.870 7.712 0.158 RESID 29 (D): N 116.732 116.732 117.354 -0.622 RESID 29 (D): HA 4.868 4.868 4.463 0.405 RESID 29 (D): CA 52.127 52.127 54.775 -2.648 RESID 29 (D): CB 38.930 38.930 41.080 -2.150 RESID 29 (D): H 7.548 7.548 7.582 -0.034 RESID 30 (Y): N 125.460 125.460 122.033 3.427 RESID 30 (Y): HA 4.334 4.334 4.490 -0.156 RESID 30 (Y): CA 58.750 58.750 56.264 2.486 RESID 30 (Y): CB 39.049 39.049 38.605 0.444 RESID 30 (Y): H 6.837 6.837 7.463 -0.626 RESID 32 (P): HA 4.533 4.533 4.526 0.007 RESID 32 (P): CA 63.322 63.322 62.849 0.473 RESID 32 (P): CB 31.329 31.329 32.330 -1.001 RESID 33 (Q): N 120.060 120.060 120.795 -0.735 RESID 33 (Q): HA 4.287 4.287 4.380 -0.093 RESID 33 (Q): CA 56.012 56.012 54.071 1.941 RESID 33 (Q): CB 29.730 29.730 29.045 0.685 RESID 33 (Q): H 8.453 8.453 8.210 0.243 RESID 34 (K): N 121.020 121.020 118.205 2.815 RESID 34 (K): HA 4.127 4.127 4.010 0.117 RESID 34 (K): CA 57.248 57.248 56.798 0.450 RESID 34 (K): CB 31.837 31.837 31.105 0.732 RESID 34 (K): H 8.376 8.376 8.414 -0.038 RESID 35 (G): N 110.370 110.370 107.356 3.014 RESID 35 (G): CA 45.999 45.999 45.330 0.669 RESID 35 (G): H 8.630 8.630 8.534 0.096 RESID 36 (C): N 117.850 117.850 121.318 -3.468 RESID 36 (C): HA 4.684 4.684 4.527 0.157 RESID 36 (C): CA 58.492 58.492 58.793 -0.301 RESID 36 (C): CB 29.919 29.919 28.785 1.134 RESID 36 (C): H 7.855 7.855 8.099 -0.244 RESID 37 (I): N 125.540 125.540 127.017 -1.477 RESID 37 (I): HA 4.604 4.604 4.293 0.311 RESID 37 (I): CA 58.243 58.243 58.993 -0.750 RESID 37 (I): CB 39.328 39.328 38.931 0.397 RESID 37 (I): H 9.362 9.362 8.464 0.898 RESID 38 (P): HA 4.350 4.350 4.547 -0.197 RESID 38 (P): CA 62.245 62.245 62.454 -0.209 RESID 38 (P): CB 32.460 32.460 32.200 0.260 RESID 39 (L): N 120.950 120.950 124.612 -3.662 RESID 39 (L): HA 3.890 3.890 4.530 -0.640 RESID 39 (L): CA 52.353 52.353 52.214 0.139 RESID 39 (L): CB 41.378 41.378 41.482 -0.104 RESID 39 (L): H 7.503 7.503 8.237 -0.734 RESID 40 (P): HA 4.350 4.350 4.519 -0.169 RESID 40 (P): CA 62.301 62.301 62.501 -0.200 RESID 40 (P): CB 32.248 32.248 32.540 -0.292 RESID 41 (R): N 127.030 127.030 123.569 3.461 RESID 41 (R): HA 3.828 3.828 4.015 -0.187 RESID 41 (R): CA 60.704 60.704 59.100 1.604 RESID 41 (R): CB 30.281 30.281 29.659 0.622 RESID 41 (R): H 8.997 8.997 8.593 0.404 RESID 42 (G): N 106.770 106.770 106.578 0.192 RESID 42 (G): CA 47.505 47.505 46.246 1.258 RESID 42 (G): H 8.820 8.820 8.615 0.205 RESID 43 (Q): N 118.070 118.070 119.699 -1.629 RESID 43 (Q): HA 4.014 4.014 4.124 -0.110 RESID 43 (Q): CA 58.697 58.697 58.858 -0.161 RESID 43 (Q): CB 29.820 29.820 28.679 1.141 RESID 43 (Q): H 7.724 7.724 7.708 0.016 RESID 44 (T): N 115.670 115.670 113.840 1.830 RESID 44 (T): HA 4.220 4.220 4.079 0.141 RESID 44 (T): CA 67.781 67.781 65.701 2.080 RESID 44 (T): CB 67.781 67.781 68.448 -0.667 RESID 44 (T): H 7.641 7.641 7.456 0.185 RESID 45 (E): N 119.340 119.340 121.255 -1.915 RESID 45 (E): HA 3.750 3.750 4.040 -0.290 RESID 45 (E): CA 59.829 59.829 59.016 0.813 RESID 45 (E): CB 29.325 29.325 28.742 0.583 RESID 45 (E): H 8.412 8.412 7.776 0.636 RESID 46 (K): N 115.700 115.700 117.828 -2.128 RESID 46 (K): HA 4.172 4.172 4.125 0.047 RESID 46 (K): CA 56.837 56.837 56.916 -0.079 RESID 46 (K): CB 33.281 33.281 32.626 0.655 RESID 46 (K): H 7.289 7.289 7.536 -0.247 RESID 47 (A): N 121.880 121.880 122.497 -0.617 RESID 47 (A): HA 4.287 4.287 4.268 0.019 RESID 47 (A): CA 53.101 53.101 51.656 1.445 RESID 47 (A): CB 19.676 19.676 20.297 -0.620 RESID 47 (A): H 7.072 7.072 7.450 -0.378 RESID 48 (D): N 121.440 121.440 122.243 -0.803 RESID 48 (D): HA 4.663 4.663 4.436 0.227 RESID 48 (D): CA 52.046 52.046 53.554 -1.508 RESID 48 (D): CB 39.703 39.703 42.377 -2.675 RESID 48 (D): H 8.654 8.654 8.325 0.329 RESID 49 (H): N 112.540 112.540 118.466 -5.926 RESID 49 (H): HA 3.972 3.972 4.231 -0.259 RESID 49 (H): CA 60.276 60.276 60.016 0.260 RESID 49 (H): CB 28.741 28.741 29.863 -1.122 RESID 49 (H): H 8.316 8.316 8.531 -0.215 RESID 50 (V): N 117.460 117.460 120.072 -2.612 RESID 50 (V): HA 3.677 3.677 3.737 -0.060 RESID 50 (V): CA 65.823 65.823 66.544 -0.721 RESID 50 (V): CB 31.803 31.803 31.726 0.077 RESID 50 (V): H 7.610 7.610 8.203 -0.593 RESID 51 (D): N 121.430 121.430 119.464 1.966 RESID 51 (D): HA 4.435 4.435 4.376 0.059 RESID 51 (D): CA 56.592 56.592 57.343 -0.751 RESID 51 (D): CB 39.415 39.415 40.045 -0.630 RESID 51 (D): H 8.490 8.490 8.344 0.146 RESID 52 (L): N 121.030 121.030 121.606 -0.576 RESID 52 (L): HA 3.967 3.967 3.934 0.033 RESID 52 (L): CA 57.677 57.677 58.352 -0.675 RESID 52 (L): CB 41.708 41.708 41.649 0.059 RESID 52 (L): H 8.649 8.649 8.387 0.262 RESID 53 (A): N 120.440 120.440 119.335 1.105 RESID 53 (A): HA 3.935 3.935 4.008 -0.073 RESID 53 (A): CA 55.598 55.598 55.393 0.205 RESID 53 (A): CB 18.094 18.094 18.034 0.060 RESID 53 (A): H 7.423 7.423 7.685 -0.262 RESID 54 (T): N 113.210 113.210 115.790 -2.580 RESID 54 (T): HA 3.712 3.712 4.093 -0.381 RESID 54 (T): CA 66.864 66.864 66.564 0.300 RESID 54 (T): CB 68.868 68.868 68.890 -0.022 RESID 54 (T): H 7.683 7.683 7.243 0.440 RESID 55 (L): N 122.800 122.800 122.282 0.518 RESID 55 (L): HA 4.174 4.174 4.135 0.039 RESID 55 (L): CA 58.403 58.403 57.946 0.457 RESID 55 (L): CB 43.038 43.038 41.691 1.347 RESID 55 (L): H 8.314 8.314 8.148 0.166 RESID 56 (M): N 115.790 115.790 119.206 -3.416 RESID 56 (M): HA 3.831 3.831 4.106 -0.275 RESID 56 (M): CA 60.849 60.849 59.276 1.573 RESID 56 (M): CB 34.668 34.668 32.978 1.690 RESID 56 (M): H 8.379 8.379 7.873 0.506 RESID 57 (I): N 120.370 120.370 119.322 1.048 RESID 57 (I): HA 3.437 3.437 3.740 -0.303 RESID 57 (I): CA 64.850 64.850 64.790 0.060 RESID 57 (I): CB 38.352 38.352 38.166 0.186 RESID 57 (I): H 8.007 8.007 7.789 0.218 RESID 58 (D): N 122.569 122.569 119.596 2.973 RESID 58 (D): HA 4.347 4.347 4.447 -0.100 RESID 58 (D): CA 56.662 56.662 57.488 -0.826 RESID 58 (D): CB 37.910 37.910 41.137 -3.227 RESID 58 (D): H 9.271 9.271 8.170 1.101 RESID 59 (F): N 114.340 114.340 118.841 -4.501 RESID 59 (F): HA 4.224 4.224 4.431 -0.207 RESID 59 (F): CA 61.376 61.376 59.913 1.463 RESID 59 (F): CB 40.530 40.530 40.100 0.430 RESID 59 (F): H 8.025 8.025 8.140 -0.115 RESID 60 (N): N 112.830 112.830 115.304 -2.474 RESID 60 (N): HA 4.132 4.132 4.784 -0.652 RESID 60 (N): CA 54.614 54.614 53.210 1.404 RESID 60 (N): CB 42.960 42.960 40.083 2.877 RESID 60 (N): H 7.601 7.601 7.869 -0.268 RESID 61 (G): N 110.840 110.840 106.795 4.045 RESID 61 (G): CA 44.742 44.742 44.573 0.169 RESID 61 (G): H 8.626 8.626 7.204 1.422 RESID 62 (E): N 117.990 117.990 122.427 -4.437 RESID 62 (E): HA 3.932 3.932 4.117 -0.185 RESID 62 (E): CA 61.739 61.739 59.476 2.263 RESID 62 (E): CB 30.248 30.248 29.613 0.635 RESID 62 (E): H 8.841 8.841 8.928 -0.087 RESID 63 (E): N 118.090 118.090 120.035 -1.945 RESID 63 (E): HA 4.028 4.028 4.132 -0.104 RESID 63 (E): CA 60.752 60.752 59.483 1.269 RESID 63 (E): CB 28.324 28.324 29.306 -0.982 RESID 63 (E): H 8.535 8.535 8.760 -0.225 RESID 64 (K): N 119.720 119.720 119.675 0.045 RESID 64 (K): HA 4.082 4.082 4.164 -0.082 RESID 64 (K): CA 59.184 59.184 58.846 0.338 RESID 64 (K): CB 31.758 31.758 32.435 -0.677 RESID 64 (K): H 9.107 9.107 8.206 0.901 RESID 65 (A): N 120.030 120.030 122.945 -2.915 RESID 65 (A): HA 3.918 3.918 4.111 -0.193 RESID 65 (A): CA 55.934 55.934 55.204 0.730 RESID 65 (A): CB 19.589 19.589 18.321 1.268 RESID 65 (A): H 8.179 8.179 8.171 0.008 RESID 66 (W): N 116.210 116.210 119.269 -3.059 RESID 66 (W): HA 3.974 3.974 4.171 -0.197 RESID 66 (W): CA 61.302 61.302 62.035 -0.733 RESID 66 (W): CB 28.955 28.955 29.053 -0.098 RESID 66 (W): H 7.900 7.900 7.738 0.162 RESID 67 (A): N 119.640 119.640 121.439 -1.799 RESID 67 (A): HA 4.031 4.031 4.022 0.009 RESID 67 (A): CA 55.612 55.612 55.145 0.467 RESID 67 (A): CB 18.106 18.106 18.182 -0.076 RESID 67 (A): H 7.754 7.754 7.795 -0.041 RESID 68 (M): N 118.260 118.260 117.299 0.961 RESID 68 (M): HA 4.262 4.262 4.270 -0.008 RESID 68 (M): CA 58.647 58.647 58.813 -0.166 RESID 68 (M): CB 34.369 34.369 32.780 1.589 RESID 68 (M): H 8.500 8.500 8.317 0.183 RESID 69 (A): N 120.358 120.358 122.972 -2.614 RESID 69 (A): HA 3.573 3.573 4.141 -0.568 RESID 69 (A): CA 55.629 55.629 55.333 0.296 RESID 69 (A): CB 17.713 17.713 18.150 -0.437 RESID 69 (A): H 7.922 7.922 8.386 -0.464 RESID 70 (V): N 114.916 114.916 115.282 -0.366 RESID 70 (V): HA 3.403 3.403 3.704 -0.301 RESID 70 (V): CA 67.934 67.934 65.183 2.751 RESID 70 (V): CB 32.288 32.288 30.927 1.361 RESID 70 (V): H 8.202 8.202 8.195 0.007 RESID 71 (W): N 118.400 118.400 123.226 -4.826 RESID 71 (W): HA 4.137 4.137 4.374 -0.237 RESID 71 (W): CA 62.262 62.262 61.704 0.558 RESID 71 (W): CB 29.242 29.242 29.963 -0.721 RESID 71 (W): H 7.806 7.806 7.918 -0.112 RESID 72 (I): N 119.430 119.430 119.398 0.032 RESID 72 (I): HA 3.122 3.122 3.517 -0.395 RESID 72 (I): CA 65.863 65.863 64.972 0.891 RESID 72 (I): CB 36.670 36.670 37.887 -1.217 RESID 72 (I): H 8.654 8.654 8.234 0.420 RESID 73 (F): N 118.760 118.760 119.556 -0.796 RESID 73 (F): HA 4.514 4.514 4.076 0.438 RESID 73 (F): CA 59.154 59.154 60.507 -1.353 RESID 73 (F): CB 37.321 37.321 37.926 -0.605 RESID 73 (F): H 9.015 9.015 7.773 1.242 RESID 74 (A): N 118.190 118.190 119.879 -1.689 RESID 74 (A): HA 3.661 3.661 3.931 -0.270 RESID 74 (A): CA 55.162 55.162 54.824 0.338 RESID 74 (A): CB 17.151 17.151 17.687 -0.536 RESID 74 (A): H 7.363 7.363 7.634 -0.271 RESID 75 (A): N 122.920 122.920 122.585 0.335 RESID 75 (A): HA 3.735 3.735 3.901 -0.166 RESID 75 (A): CA 54.626 54.626 54.358 0.268 RESID 75 (A): CB 17.577 17.577 18.159 -0.582 RESID 75 (A): H 7.640 7.640 7.139 0.501 RESID 76 (I): N 108.850 108.850 114.735 -5.885 RESID 76 (I): HA 4.496 4.496 3.888 0.608 RESID 76 (I): CA 60.678 60.678 61.429 -0.751 RESID 76 (I): CB 37.392 37.392 36.769 0.623 RESID 76 (I): H 7.901 7.901 7.389 0.512 RESID 77 (N): N 116.232 116.232 114.206 2.026 RESID 77 (N): HA 4.258 4.258 4.346 -0.088 RESID 77 (N): CA 55.070 55.070 54.871 0.199 RESID 77 (N): CB 36.918 36.918 37.272 -0.354 RESID 77 (N): H 7.865 7.865 7.884 -0.019 RESID 78 (R): N 118.810 118.810 119.643 -0.833 RESID 78 (R): HA 4.968 4.968 4.392 0.576 RESID 78 (R): CA 50.923 50.923 55.569 -4.646 RESID 78 (R): CB 26.617 26.617 28.787 -2.170 RESID 78 (R): H 8.325 8.325 7.707 0.618 RESID 79 (R): N 122.270 122.270 121.881 0.389 RESID 79 (R): HA 3.911 3.911 3.954 -0.043 RESID 79 (R): CA 59.194 59.194 59.357 -0.163 RESID 79 (R): CB 29.558 29.558 29.946 -0.388 RESID 79 (R): H 8.171 8.171 8.214 -0.043 RESID 80 (D): N 117.180 117.180 118.637 -1.457 RESID 80 (D): HA 3.859 3.859 4.383 -0.524 RESID 80 (D): CA 56.165 56.165 56.663 -0.497 RESID 80 (D): CB 38.372 38.372 39.873 -1.501 RESID 80 (D): H 9.124 9.124 8.526 0.598 RESID 81 (L): N 120.540 120.540 120.270 0.270 RESID 81 (L): HA 3.839 3.839 4.135 -0.296 RESID 81 (L): CA 56.763 56.763 57.166 -0.403 RESID 81 (L): CB 40.289 40.289 41.891 -1.601 RESID 81 (L): H 7.267 7.267 7.826 -0.559 RESID 82 (Y): N 119.140 119.140 119.295 -0.155 RESID 82 (Y): HA 4.159 4.159 4.308 -0.149 RESID 82 (Y): CA 62.239 62.239 61.932 0.307 RESID 82 (Y): CB 38.691 38.691 38.454 0.237 RESID 82 (Y): H 8.041 8.041 7.944 0.097 RESID 83 (E): N 115.620 115.620 119.513 -3.893 RESID 83 (E): HA 3.696 3.696 3.957 -0.261 RESID 83 (E): CA 59.080 59.080 59.358 -0.278 RESID 83 (E): CB 29.137 29.137 29.234 -0.097 RESID 83 (E): H 8.194 8.194 7.913 0.281 RESID 84 (K): N 118.080 118.080 118.785 -0.705 RESID 84 (K): HA 3.917 3.917 4.164 -0.247 RESID 84 (K): CA 59.764 59.764 58.850 0.914 RESID 84 (K): CB 33.374 33.374 32.583 0.791 RESID 84 (K): H 7.446 7.446 7.515 -0.069 RESID 85 (A): N 120.470 120.470 122.667 -2.197 RESID 85 (A): HA 4.123 4.123 4.032 0.091 RESID 85 (A): CA 55.110 55.110 54.852 0.258 RESID 85 (A): CB 18.382 18.382 18.126 0.256 RESID 85 (A): H 8.651 8.651 8.457 0.194 RESID 86 (K): N 117.610 117.610 117.395 0.215 RESID 86 (K): HA 4.010 4.010 3.919 0.091 RESID 86 (K): CA 59.169 59.169 58.202 0.967 RESID 86 (K): CB 31.791 31.791 32.087 -0.297 RESID 86 (K): H 8.059 8.059 7.816 0.243 RESID 87 (R): N 116.900 116.900 117.848 -0.948 RESID 87 (R): HA 4.165 4.165 4.192 -0.027 RESID 87 (R): CA 57.700 57.700 58.026 -0.327 RESID 87 (R): CB 30.316 30.316 30.378 -0.062 RESID 87 (R): H 7.196 7.196 7.707 -0.511 RESID 88 (D): N 119.290 119.290 117.222 2.068 RESID 88 (D): HA 4.694 4.694 4.682 0.012 RESID 88 (D): CA 53.669 53.669 53.924 -0.255 RESID 88 (D): CB 42.419 42.419 41.491 0.928 RESID 88 (D): H 7.507 7.507 7.598 -0.091 RESID 89 (E): N 119.970 119.970 121.000 -1.030 RESID 89 (E): HA 3.404 3.404 4.278 -0.874 RESID 89 (E): CA 54.435 54.435 54.860 -0.425 RESID 89 (E): CB 28.221 28.221 29.204 -0.983 RESID 89 (E): H 7.337 7.337 7.413 -0.076 RESID 90 (P): HA 4.206 4.206 4.352 -0.146 RESID 90 (P): CA 63.256 63.256 62.885 0.371 RESID 90 (P): CB 31.793 31.793 32.158 -0.365 N HA C CA CB H RESID 3 (S): -1.517 0.170 ----- 0.610 -0.147 0.305 RESID 4 (T): -2.930 -0.012 ----- -0.402 -0.047 0.099 RESID 5 (R): -0.345 -0.020 ----- -0.853 0.252 0.832 RESID 6 (C): 2.111 -0.014 ----- -1.563 0.102 0.371 RESID 7 (K): 1.920 0.011 ----- 0.100 0.445 1.204 RESID 8 (L): 0.177 -0.145 ----- 0.450 -0.476 0.095 RESID 9 (A): -1.805 -0.157 ----- 0.610 0.248 0.347 RESID 10 (R): -2.002 -0.167 ----- -0.292 -0.236 0.156 RESID 11 (Y): -1.991 0.132 ----- -0.110 -0.261 0.066 RESID 12 (L): -0.600 0.046 ----- 0.121 -0.253 0.339 RESID 13 (E): 0.287 -0.793 ----- -0.565 -1.774 0.375 RESID 14 (D): -1.536 0.059 ----- -0.529 -2.259 -0.501 RESID 15 (L): -0.630 0.017 ----- 0.516 -1.177 0.012 RESID 16 (E): 0.764 0.385 ----- -0.867 -1.757 0.331 RESID 17 (D): -2.276 0.034 ----- 0.913 -0.380 0.220 RESID 18 (V): -1.392 -0.011 ----- 0.314 -0.014 0.717 RESID 19 (D): 1.922 0.242 ----- -0.491 1.835 -1.051 RESID 20 (L): 1.469 0.072 ----- 0.341 -1.129 0.332 RESID 21 (K): -0.073 0.091 ----- 0.436 0.068 -0.011 RESID 22 (K): -0.543 0.141 ----- 0.743 1.300 0.151 RESID 23 (F): 4.035 -0.276 ----- -0.621 1.363 1.330 RESID 24 (K): -1.371 -0.308 ----- 1.392 0.981 1.191 RESID 25 (M): -1.149 -0.197 ----- 2.069 -0.019 -0.058 RESID 26 (H): -3.425 -0.016 ----- -0.061 -0.473 -0.236 RESID 27 (L): 0.766 -0.151 ----- 0.180 0.634 0.413 RESID 28 (E): -0.719 0.123 ----- -1.277 -0.874 0.158 RESID 29 (D): -0.622 0.405 ----- -2.648 -2.150 -0.034 RESID 30 (Y): 3.427 -0.156 ----- 2.486 0.444 -0.626 RESID 32 (P): ----- 0.007 ----- 0.473 -1.001 ----- RESID 33 (Q): -0.735 -0.093 ----- 1.941 0.685 0.243 RESID 34 (K): 2.815 0.117 ----- 0.450 0.732 -0.038 RESID 35 (G): 3.014 ----- ----- 0.669 ----- 0.096 RESID 36 (C): -3.468 0.157 ----- -0.301 1.134 -0.244 RESID 37 (I): -1.477 0.311 ----- -0.750 0.397 0.898 RESID 38 (P): ----- -0.197 ----- -0.209 0.260 ----- RESID 39 (L): -3.662 -0.640 ----- 0.139 -0.104 -0.734 RESID 40 (P): ----- -0.169 ----- -0.200 -0.292 ----- RESID 41 (R): 3.461 -0.187 ----- 1.604 0.622 0.404 RESID 42 (G): 0.192 ----- ----- 1.258 ----- 0.205 RESID 43 (Q): -1.629 -0.110 ----- -0.161 1.141 0.016 RESID 44 (T): 1.830 0.141 ----- 2.080 -0.667 0.185 RESID 45 (E): -1.915 -0.290 ----- 0.813 0.583 0.636 RESID 46 (K): -2.128 0.047 ----- -0.079 0.655 -0.247 RESID 47 (A): -0.617 0.019 ----- 1.445 -0.620 -0.378 RESID 48 (D): -0.803 0.227 ----- -1.508 -2.675 0.329 RESID 49 (H): -5.926 -0.259 ----- 0.260 -1.122 -0.215 RESID 50 (V): -2.612 -0.060 ----- -0.721 0.077 -0.593 RESID 51 (D): 1.966 0.059 ----- -0.751 -0.630 0.146 RESID 52 (L): -0.576 0.033 ----- -0.675 0.059 0.262 RESID 53 (A): 1.105 -0.073 ----- 0.205 0.060 -0.262 RESID 54 (T): -2.580 -0.381 ----- 0.300 -0.022 0.440 RESID 55 (L): 0.518 0.039 ----- 0.457 1.347 0.166 RESID 56 (M): -3.416 -0.275 ----- 1.573 1.690 0.506 RESID 57 (I): 1.048 -0.303 ----- 0.060 0.186 0.218 RESID 58 (D): 2.973 -0.100 ----- -0.826 -3.227 1.101 RESID 59 (F): -4.501 -0.207 ----- 1.463 0.430 -0.115 RESID 60 (N): -2.474 -0.652 ----- 1.404 2.877 -0.268 RESID 61 (G): 4.045 ----- ----- 0.169 ----- 1.422 RESID 62 (E): -4.437 -0.185 ----- 2.263 0.635 -0.087 RESID 63 (E): -1.945 -0.104 ----- 1.269 -0.982 -0.225 RESID 64 (K): 0.045 -0.082 ----- 0.338 -0.677 0.901 RESID 65 (A): -2.915 -0.193 ----- 0.730 1.268 0.008 RESID 66 (W): -3.059 -0.197 ----- -0.733 -0.098 0.162 RESID 67 (A): -1.799 0.009 ----- 0.467 -0.076 -0.041 RESID 68 (M): 0.961 -0.008 ----- -0.166 1.589 0.183 RESID 69 (A): -2.614 -0.568 ----- 0.296 -0.437 -0.464 RESID 70 (V): -0.366 -0.301 ----- 2.751 1.361 0.007 RESID 71 (W): -4.826 -0.237 ----- 0.558 -0.721 -0.112 RESID 72 (I): 0.032 -0.395 ----- 0.891 -1.217 0.420 RESID 73 (F): -0.796 0.438 ----- -1.353 -0.605 1.242 RESID 74 (A): -1.689 -0.270 ----- 0.338 -0.536 -0.271 RESID 75 (A): 0.335 -0.166 ----- 0.268 -0.582 0.501 RESID 76 (I): -5.885 0.608 ----- -0.751 0.623 0.512 RESID 77 (N): 2.026 -0.088 ----- 0.199 -0.354 -0.019 RESID 78 (R): -0.833 0.576 ----- -4.646 -2.170 0.618 RESID 79 (R): 0.389 -0.043 ----- -0.163 -0.388 -0.043 RESID 80 (D): -1.457 -0.524 ----- -0.497 -1.501 0.598 RESID 81 (L): 0.270 -0.296 ----- -0.403 -1.601 -0.559 RESID 82 (Y): -0.155 -0.149 ----- 0.307 0.237 0.097 RESID 83 (E): -3.893 -0.261 ----- -0.278 -0.097 0.281 RESID 84 (K): -0.705 -0.247 ----- 0.914 0.791 -0.069 RESID 85 (A): -2.197 0.091 ----- 0.258 0.256 0.194 RESID 86 (K): 0.215 0.091 ----- 0.967 -0.297 0.243 RESID 87 (R): -0.948 -0.027 ----- -0.327 -0.062 -0.511 RESID 88 (D): 2.068 0.012 ----- -0.255 0.928 -0.091 RESID 89 (E): -1.030 -0.874 ----- -0.425 -0.983 -0.076 RESID 90 (P): ----- -0.146 ----- 0.371 -0.365 ----- DATA CS_STAT_INFO N RMS: 2.278 ppm Count: 83 Average Difference: 0.709 +/- 2.179 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 91 Average Difference: 0.080 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.076 ppm Count: 88 Average Difference: -0.163 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 1.042 ppm Count: 85 Average Difference: 0.111 +/- 1.043 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 83 Average Difference: -0.170 +/- 0.471 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.156 4.156 4.467 -0.311 RESID 2 (A): CA 51.703 51.703 51.783 -0.080 RESID 2 (A): CB 19.641 19.641 18.533 1.108 RESID 3 (S): N 115.850 115.850 118.310 -2.460 RESID 3 (S): HA 4.696 4.696 4.467 0.229 RESID 3 (S): CA 57.756 57.756 58.226 -0.470 RESID 3 (S): CB 64.325 64.325 64.323 0.002 RESID 3 (S): H 8.757 8.757 8.143 0.614 RESID 4 (T): N 118.590 118.590 121.268 -2.678 RESID 4 (T): HA 4.213 4.213 4.137 0.076 RESID 4 (T): CA 64.714 64.714 65.624 -0.910 RESID 4 (T): CB 68.864 68.864 68.977 -0.113 RESID 4 (T): H 8.854 8.854 8.666 0.188 RESID 5 (R): N 122.240 122.240 121.162 1.078 RESID 5 (R): HA 3.969 3.969 3.938 0.031 RESID 5 (R): CA 59.259 59.259 59.746 -0.487 RESID 5 (R): CB 30.271 30.271 29.660 0.611 RESID 5 (R): H 8.535 8.535 8.603 -0.068 RESID 6 (C): N 118.400 118.400 116.840 1.560 RESID 6 (C): HA 4.247 4.247 4.205 0.042 RESID 6 (C): CA 61.224 61.224 61.690 -0.466 RESID 6 (C): CB 27.203 27.203 26.759 0.444 RESID 6 (C): H 8.174 8.174 7.991 0.183 RESID 7 (K): N 123.084 123.084 120.625 2.459 RESID 7 (K): HA 4.068 4.068 4.150 -0.082 RESID 7 (K): CA 59.684 59.684 59.312 0.372 RESID 7 (K): CB 32.837 32.837 32.175 0.662 RESID 7 (K): H 8.395 8.395 7.378 1.017 RESID 8 (L): N 120.110 120.110 119.502 0.608 RESID 8 (L): HA 3.974 3.974 4.147 -0.173 RESID 8 (L): CA 58.238 58.238 57.910 0.328 RESID 8 (L): CB 41.454 41.454 41.368 0.085 RESID 8 (L): H 8.546 8.546 7.882 0.664 RESID 9 (A): N 118.910 118.910 121.138 -2.228 RESID 9 (A): HA 3.876 3.876 4.009 -0.133 RESID 9 (A): CA 55.636 55.636 55.353 0.283 RESID 9 (A): CB 18.575 18.575 18.221 0.354 RESID 9 (A): H 8.076 8.076 7.931 0.145 RESID 10 (R): N 116.760 116.760 117.960 -1.200 RESID 10 (R): HA 3.952 3.952 4.036 -0.084 RESID 10 (R): CA 58.710 58.710 58.437 0.273 RESID 10 (R): CB 29.724 29.724 29.811 -0.087 RESID 10 (R): H 7.556 7.556 7.743 -0.187 RESID 11 (Y): N 117.102 117.102 119.423 -2.321 RESID 11 (Y): HA 4.347 4.347 4.329 0.018 RESID 11 (Y): CA 61.698 61.698 61.390 0.308 RESID 11 (Y): CB 38.308 38.308 38.317 -0.009 RESID 11 (Y): H 7.510 7.510 7.276 0.234 RESID 12 (L): N 116.791 116.791 118.826 -2.035 RESID 12 (L): HA 3.897 3.897 3.871 0.026 RESID 12 (L): CA 57.576 57.576 57.673 -0.097 RESID 12 (L): CB 40.946 40.946 41.152 -0.206 RESID 12 (L): H 7.893 7.893 8.631 -0.738 RESID 13 (E): N 117.866 117.866 116.722 1.144 RESID 13 (E): HA 3.248 3.248 4.148 -0.900 RESID 13 (E): CA 57.666 57.666 57.849 -0.182 RESID 13 (E): CB 28.253 28.253 29.469 -1.216 RESID 13 (E): H 7.975 7.975 7.675 0.300 RESID 14 (D): N 116.190 116.190 117.358 -1.168 RESID 14 (D): HA 4.637 4.637 4.439 0.198 RESID 14 (D): CA 54.135 54.135 54.924 -0.789 RESID 14 (D): CB 38.654 38.654 40.987 -2.333 RESID 14 (D): H 7.293 7.293 7.780 -0.487 RESID 15 (L): N 119.530 119.530 118.949 0.581 RESID 15 (L): HA 4.309 4.309 4.436 -0.127 RESID 15 (L): CA 54.689 54.689 53.701 0.988 RESID 15 (L): CB 41.930 41.930 42.899 -0.969 RESID 15 (L): H 7.301 7.301 7.143 0.158 RESID 16 (E): N 121.840 121.840 120.732 1.108 RESID 16 (E): HA 4.516 4.516 4.161 0.355 RESID 16 (E): CA 55.806 55.806 56.400 -0.594 RESID 16 (E): CB 29.232 29.232 30.951 -1.719 RESID 16 (E): H 8.837 8.837 8.449 0.388 RESID 17 (D): N 122.070 122.070 124.764 -2.694 RESID 17 (D): HA 4.349 4.349 4.314 0.035 RESID 17 (D): CA 58.768 58.768 58.140 0.628 RESID 17 (D): CB 40.358 40.358 40.466 -0.108 RESID 17 (D): H 8.951 8.951 8.729 0.222 RESID 18 (V): N 118.150 118.150 119.558 -1.408 RESID 18 (V): HA 3.859 3.859 3.852 0.007 RESID 18 (V): CA 65.986 65.986 65.490 0.496 RESID 18 (V): CB 31.543 31.543 31.529 0.014 RESID 18 (V): H 8.613 8.613 7.870 0.743 RESID 19 (D): N 120.600 120.600 119.510 1.090 RESID 19 (D): HA 4.706 4.706 4.462 0.244 RESID 19 (D): CA 56.820 56.820 56.898 -0.078 RESID 19 (D): CB 41.858 41.858 40.557 1.301 RESID 19 (D): H 7.358 7.358 8.306 -0.948 RESID 20 (L): N 123.020 123.020 120.819 2.201 RESID 20 (L): HA 4.147 4.147 4.051 0.096 RESID 20 (L): CA 58.115 58.115 58.512 -0.397 RESID 20 (L): CB 40.919 40.919 42.068 -1.149 RESID 20 (L): H 8.635 8.635 8.131 0.504 RESID 21 (K): N 119.120 119.120 118.411 0.709 RESID 21 (K): HA 4.032 4.032 3.980 0.052 RESID 21 (K): CA 60.340 60.340 59.532 0.808 RESID 21 (K): CB 32.291 32.291 32.077 0.214 RESID 21 (K): H 7.914 7.914 7.477 0.437 RESID 22 (K): N 118.660 118.660 118.862 -0.202 RESID 22 (K): HA 4.180 4.180 4.063 0.117 RESID 22 (K): CA 60.179 60.179 59.244 0.935 RESID 22 (K): CB 33.615 33.615 32.153 1.462 RESID 22 (K): H 7.715 7.715 7.438 0.277 RESID 23 (F): N 123.360 123.360 120.692 2.668 RESID 23 (F): HA 3.971 3.971 3.979 -0.008 RESID 23 (F): CA 61.390 61.390 61.619 -0.229 RESID 23 (F): CB 40.453 40.453 39.211 1.242 RESID 23 (F): H 9.148 9.148 7.860 1.288 RESID 24 (K): N 117.660 117.660 119.088 -1.428 RESID 24 (K): HA 3.775 3.775 4.018 -0.243 RESID 24 (K): CA 61.215 61.215 59.448 1.767 RESID 24 (K): CB 33.307 33.307 32.431 0.875 RESID 24 (K): H 8.750 8.750 7.598 1.152 RESID 25 (M): N 118.140 118.140 119.199 -1.059 RESID 25 (M): HA 3.955 3.955 4.299 -0.344 RESID 25 (M): CA 59.261 59.261 58.558 0.703 RESID 25 (M): CB 32.276 32.276 32.794 -0.518 RESID 25 (M): H 8.005 8.005 7.870 0.135 RESID 26 (H): N 114.610 114.610 116.443 -1.833 RESID 26 (H): HA 4.321 4.321 4.383 -0.062 RESID 26 (H): CA 59.208 59.208 58.432 0.776 RESID 26 (H): CB 29.572 29.572 29.178 0.394 RESID 26 (H): H 7.779 7.779 7.888 -0.109 RESID 27 (L): N 119.460 119.460 120.900 -1.440 RESID 27 (L): HA 4.001 4.001 4.078 -0.077 RESID 27 (L): CA 57.746 57.746 57.545 0.201 RESID 27 (L): CB 42.906 42.906 41.783 1.123 RESID 27 (L): H 7.954 7.954 7.537 0.417 RESID 28 (E): N 116.810 116.810 116.800 0.010 RESID 28 (E): HA 4.303 4.303 4.157 0.146 RESID 28 (E): CA 57.240 57.240 58.299 -1.059 RESID 28 (E): CB 28.501 28.501 30.034 -1.533 RESID 28 (E): H 7.870 7.870 7.666 0.204 RESID 29 (D): N 116.732 116.732 118.581 -1.849 RESID 29 (D): HA 4.868 4.868 4.739 0.129 RESID 29 (D): CA 52.127 52.127 53.419 -1.292 RESID 29 (D): CB 38.930 38.930 40.889 -1.959 RESID 29 (D): H 7.548 7.548 7.539 0.009 RESID 30 (Y): N 125.460 125.460 122.868 2.592 RESID 30 (Y): HA 4.334 4.334 4.435 -0.101 RESID 30 (Y): CA 58.750 58.750 56.477 2.273 RESID 30 (Y): CB 39.049 39.049 39.267 -0.218 RESID 30 (Y): H 6.837 6.837 7.617 -0.780 RESID 32 (P): HA 4.533 4.533 4.589 -0.056 RESID 32 (P): CA 63.322 63.322 62.848 0.474 RESID 32 (P): CB 31.329 31.329 32.147 -0.818 RESID 33 (Q): N 120.060 120.060 124.149 -4.089 RESID 33 (Q): HA 4.287 4.287 4.251 0.036 RESID 33 (Q): CA 56.012 56.012 57.099 -1.087 RESID 33 (Q): CB 29.730 29.730 29.497 0.233 RESID 33 (Q): H 8.453 8.453 9.033 -0.580 RESID 34 (K): N 121.020 121.020 116.754 4.266 RESID 34 (K): HA 4.127 4.127 4.486 -0.359 RESID 34 (K): CA 57.248 57.248 56.371 0.877 RESID 34 (K): CB 31.837 31.837 32.616 -0.779 RESID 34 (K): H 8.376 8.376 7.929 0.447 RESID 35 (G): N 110.370 110.370 110.917 -0.547 RESID 35 (G): CA 45.999 45.999 45.000 0.999 RESID 35 (G): H 8.630 8.630 8.265 0.365 RESID 36 (C): N 117.850 117.850 121.634 -3.784 RESID 36 (C): HA 4.684 4.684 4.513 0.171 RESID 36 (C): CA 58.492 58.492 59.194 -0.702 RESID 36 (C): CB 29.919 29.919 27.074 2.845 RESID 36 (C): H 7.855 7.855 8.382 -0.527 RESID 37 (I): N 125.540 125.540 125.109 0.431 RESID 37 (I): HA 4.604 4.604 4.512 0.092 RESID 37 (I): CA 58.243 58.243 58.074 0.169 RESID 37 (I): CB 39.328 39.328 38.748 0.580 RESID 37 (I): H 9.362 9.362 8.223 1.139 RESID 38 (P): HA 4.350 4.350 4.512 -0.162 RESID 38 (P): CA 62.245 62.245 62.472 -0.227 RESID 38 (P): CB 32.460 32.460 32.408 0.052 RESID 39 (L): N 120.950 120.950 125.571 -4.621 RESID 39 (L): HA 3.890 3.890 4.406 -0.516 RESID 39 (L): CA 52.353 52.353 52.161 0.192 RESID 39 (L): CB 41.378 41.378 41.767 -0.389 RESID 39 (L): H 7.503 7.503 8.107 -0.604 RESID 40 (P): HA 4.350 4.350 4.405 -0.055 RESID 40 (P): CA 62.301 62.301 62.608 -0.307 RESID 40 (P): CB 32.248 32.248 32.640 -0.392 RESID 41 (R): N 127.030 127.030 125.901 1.129 RESID 41 (R): HA 3.828 3.828 3.968 -0.140 RESID 41 (R): CA 60.704 60.704 59.910 0.794 RESID 41 (R): CB 30.281 30.281 30.215 0.066 RESID 41 (R): H 8.997 8.997 8.706 0.291 RESID 42 (G): N 106.770 106.770 106.969 -0.199 RESID 42 (G): CA 47.505 47.505 46.850 0.655 RESID 42 (G): H 8.820 8.820 8.636 0.184 RESID 43 (Q): N 118.070 118.070 120.313 -2.243 RESID 43 (Q): HA 4.014 4.014 4.186 -0.172 RESID 43 (Q): CA 58.697 58.697 58.914 -0.217 RESID 43 (Q): CB 29.820 29.820 28.213 1.607 RESID 43 (Q): H 7.724 7.724 8.408 -0.684 RESID 44 (T): N 115.670 115.670 115.891 -0.221 RESID 44 (T): HA 4.220 4.220 4.060 0.160 RESID 44 (T): CA 67.781 67.781 66.109 1.672 RESID 44 (T): CB 67.781 67.781 68.832 -1.051 RESID 44 (T): H 7.641 7.641 7.836 -0.195 RESID 45 (E): N 119.340 119.340 119.764 -0.424 RESID 45 (E): HA 3.750 3.750 4.189 -0.440 RESID 45 (E): CA 59.829 59.829 58.436 1.393 RESID 45 (E): CB 29.325 29.325 29.498 -0.173 RESID 45 (E): H 8.412 8.412 8.115 0.297 RESID 46 (K): N 115.700 115.700 118.378 -2.678 RESID 46 (K): HA 4.172 4.172 4.111 0.061 RESID 46 (K): CA 56.837 56.837 57.070 -0.233 RESID 46 (K): CB 33.281 33.281 32.764 0.517 RESID 46 (K): H 7.289 7.289 7.789 -0.500 RESID 47 (A): N 121.880 121.880 123.295 -1.415 RESID 47 (A): HA 4.287 4.287 4.255 0.032 RESID 47 (A): CA 53.101 53.101 52.179 0.922 RESID 47 (A): CB 19.676 19.676 19.576 0.100 RESID 47 (A): H 7.072 7.072 7.381 -0.309 RESID 48 (D): N 121.440 121.440 123.725 -2.285 RESID 48 (D): HA 4.663 4.663 4.708 -0.045 RESID 48 (D): CA 52.046 52.046 53.768 -1.722 RESID 48 (D): CB 39.703 39.703 42.654 -2.951 RESID 48 (D): H 8.654 8.654 8.391 0.263 RESID 49 (H): N 112.540 112.540 119.863 -7.323 RESID 49 (H): HA 3.972 3.972 4.203 -0.231 RESID 49 (H): CA 60.276 60.276 59.537 0.739 RESID 49 (H): CB 28.741 28.741 28.794 -0.053 RESID 49 (H): H 8.316 8.316 9.231 -0.915 RESID 50 (V): N 117.460 117.460 119.555 -2.095 RESID 50 (V): HA 3.677 3.677 3.617 0.060 RESID 50 (V): CA 65.823 65.823 66.139 -0.316 RESID 50 (V): CB 31.803 31.803 31.162 0.641 RESID 50 (V): H 7.610 7.610 7.099 0.511 RESID 51 (D): N 121.430 121.430 119.575 1.855 RESID 51 (D): HA 4.435 4.435 4.307 0.128 RESID 51 (D): CA 56.592 56.592 56.826 -0.234 RESID 51 (D): CB 39.415 39.415 40.764 -1.349 RESID 51 (D): H 8.490 8.490 7.950 0.540 RESID 52 (L): N 121.030 121.030 121.213 -0.183 RESID 52 (L): HA 3.967 3.967 3.858 0.109 RESID 52 (L): CA 57.677 57.677 57.998 -0.321 RESID 52 (L): CB 41.708 41.708 41.811 -0.103 RESID 52 (L): H 8.649 8.649 8.685 -0.036 RESID 53 (A): N 120.440 120.440 119.259 1.181 RESID 53 (A): HA 3.935 3.935 3.909 0.026 RESID 53 (A): CA 55.598 55.598 54.964 0.634 RESID 53 (A): CB 18.094 18.094 18.149 -0.055 RESID 53 (A): H 7.423 7.423 7.599 -0.176 RESID 54 (T): N 113.210 113.210 116.352 -3.142 RESID 54 (T): HA 3.712 3.712 4.029 -0.317 RESID 54 (T): CA 66.864 66.864 66.504 0.360 RESID 54 (T): CB 68.868 68.868 68.954 -0.086 RESID 54 (T): H 7.683 7.683 7.420 0.263 RESID 55 (L): N 122.800 122.800 123.459 -0.659 RESID 55 (L): HA 4.174 4.174 4.172 0.002 RESID 55 (L): CA 58.403 58.403 58.126 0.277 RESID 55 (L): CB 43.038 43.038 41.890 1.148 RESID 55 (L): H 8.314 8.314 7.974 0.340 RESID 56 (M): N 115.790 115.790 118.373 -2.583 RESID 56 (M): HA 3.831 3.831 4.227 -0.396 RESID 56 (M): CA 60.849 60.849 58.094 2.755 RESID 56 (M): CB 34.668 34.668 32.003 2.665 RESID 56 (M): H 8.379 8.379 7.778 0.601 RESID 57 (I): N 120.370 120.370 120.320 0.050 RESID 57 (I): HA 3.437 3.437 3.728 -0.291 RESID 57 (I): CA 64.850 64.850 64.538 0.312 RESID 57 (I): CB 38.352 38.352 37.954 0.398 RESID 57 (I): H 8.007 8.007 7.661 0.346 RESID 58 (D): N 122.569 122.569 119.706 2.863 RESID 58 (D): HA 4.347 4.347 4.416 -0.069 RESID 58 (D): CA 56.662 56.662 57.140 -0.478 RESID 58 (D): CB 37.910 37.910 40.860 -2.950 RESID 58 (D): H 9.271 9.271 8.263 1.008 RESID 59 (F): N 114.340 114.340 118.827 -4.487 RESID 59 (F): HA 4.224 4.224 4.358 -0.134 RESID 59 (F): CA 61.376 61.376 60.300 1.076 RESID 59 (F): CB 40.530 40.530 39.910 0.620 RESID 59 (F): H 8.025 8.025 8.223 -0.198 RESID 60 (N): N 112.830 112.830 114.746 -1.916 RESID 60 (N): HA 4.132 4.132 4.767 -0.635 RESID 60 (N): CA 54.614 54.614 53.735 0.879 RESID 60 (N): CB 42.960 42.960 40.140 2.820 RESID 60 (N): H 7.601 7.601 7.789 -0.188 RESID 61 (G): N 110.840 110.840 106.466 4.374 RESID 61 (G): CA 44.742 44.742 44.620 0.122 RESID 61 (G): H 8.626 8.626 7.194 1.432 RESID 62 (E): N 117.990 117.990 121.184 -3.194 RESID 62 (E): HA 3.932 3.932 3.951 -0.019 RESID 62 (E): CA 61.739 61.739 59.342 2.397 RESID 62 (E): CB 30.248 30.248 29.753 0.495 RESID 62 (E): H 8.841 8.841 8.812 0.029 RESID 63 (E): N 118.090 118.090 119.477 -1.387 RESID 63 (E): HA 4.028 4.028 4.208 -0.180 RESID 63 (E): CA 60.752 60.752 59.453 1.298 RESID 63 (E): CB 28.324 28.324 29.336 -1.012 RESID 63 (E): H 8.535 8.535 8.860 -0.325 RESID 64 (K): N 119.720 119.720 119.831 -0.111 RESID 64 (K): HA 4.082 4.082 4.055 0.027 RESID 64 (K): CA 59.184 59.184 59.105 0.079 RESID 64 (K): CB 31.758 31.758 32.250 -0.492 RESID 64 (K): H 9.107 9.107 8.270 0.837 RESID 65 (A): N 120.030 120.030 122.595 -2.565 RESID 65 (A): HA 3.918 3.918 4.033 -0.115 RESID 65 (A): CA 55.934 55.934 55.168 0.766 RESID 65 (A): CB 19.589 19.589 18.112 1.477 RESID 65 (A): H 8.179 8.179 7.926 0.253 RESID 66 (W): N 116.210 116.210 119.512 -3.302 RESID 66 (W): HA 3.974 3.974 4.197 -0.223 RESID 66 (W): CA 61.302 61.302 60.631 0.671 RESID 66 (W): CB 28.955 28.955 29.335 -0.380 RESID 66 (W): H 7.900 7.900 7.599 0.301 RESID 67 (A): N 119.640 119.640 121.493 -1.853 RESID 67 (A): HA 4.031 4.031 4.030 0.001 RESID 67 (A): CA 55.612 55.612 55.159 0.453 RESID 67 (A): CB 18.106 18.106 18.205 -0.099 RESID 67 (A): H 7.754 7.754 7.845 -0.091 RESID 68 (M): N 118.260 118.260 117.016 1.244 RESID 68 (M): HA 4.262 4.262 4.302 -0.040 RESID 68 (M): CA 58.647 58.647 59.030 -0.383 RESID 68 (M): CB 34.369 34.369 32.829 1.540 RESID 68 (M): H 8.500 8.500 8.316 0.184 RESID 69 (A): N 120.358 120.358 122.404 -2.046 RESID 69 (A): HA 3.573 3.573 4.054 -0.481 RESID 69 (A): CA 55.629 55.629 55.094 0.535 RESID 69 (A): CB 17.713 17.713 18.367 -0.655 RESID 69 (A): H 7.922 7.922 8.312 -0.390 RESID 70 (V): N 114.916 114.916 115.879 -0.963 RESID 70 (V): HA 3.403 3.403 3.940 -0.537 RESID 70 (V): CA 67.934 67.934 65.326 2.608 RESID 70 (V): CB 32.288 32.288 31.449 0.839 RESID 70 (V): H 8.202 8.202 8.358 -0.156 RESID 71 (W): N 118.400 118.400 122.045 -3.645 RESID 71 (W): HA 4.137 4.137 4.308 -0.171 RESID 71 (W): CA 62.262 62.262 61.472 0.790 RESID 71 (W): CB 29.242 29.242 29.937 -0.695 RESID 71 (W): H 7.806 7.806 7.621 0.185 RESID 72 (I): N 119.430 119.430 119.387 0.043 RESID 72 (I): HA 3.122 3.122 3.541 -0.419 RESID 72 (I): CA 65.863 65.863 65.031 0.831 RESID 72 (I): CB 36.670 36.670 37.896 -1.226 RESID 72 (I): H 8.654 8.654 7.495 1.159 RESID 73 (F): N 118.760 118.760 118.669 0.091 RESID 73 (F): HA 4.514 4.514 4.156 0.358 RESID 73 (F): CA 59.154 59.154 59.999 -0.845 RESID 73 (F): CB 37.321 37.321 37.281 0.041 RESID 73 (F): H 9.015 9.015 7.053 1.962 RESID 74 (A): N 118.190 118.190 120.071 -1.881 RESID 74 (A): HA 3.661 3.661 3.925 -0.264 RESID 74 (A): CA 55.162 55.162 54.726 0.436 RESID 74 (A): CB 17.151 17.151 17.499 -0.348 RESID 74 (A): H 7.363 7.363 7.695 -0.332 RESID 75 (A): N 122.920 122.920 121.775 1.145 RESID 75 (A): HA 3.735 3.735 3.804 -0.069 RESID 75 (A): CA 54.626 54.626 54.117 0.509 RESID 75 (A): CB 17.577 17.577 18.376 -0.799 RESID 75 (A): H 7.640 7.640 6.999 0.641 RESID 76 (I): N 108.850 108.850 113.670 -4.820 RESID 76 (I): HA 4.496 4.496 4.032 0.464 RESID 76 (I): CA 60.678 60.678 61.136 -0.458 RESID 76 (I): CB 37.392 37.392 36.701 0.691 RESID 76 (I): H 7.901 7.901 7.482 0.419 RESID 77 (N): N 116.232 116.232 114.219 2.013 RESID 77 (N): HA 4.258 4.258 4.386 -0.128 RESID 77 (N): CA 55.070 55.070 54.914 0.156 RESID 77 (N): CB 36.918 36.918 36.640 0.278 RESID 77 (N): H 7.865 7.865 7.738 0.127 RESID 78 (R): N 118.810 118.810 120.202 -1.392 RESID 78 (R): HA 4.968 4.968 4.303 0.665 RESID 78 (R): CA 50.923 50.923 55.311 -4.388 RESID 78 (R): CB 26.617 26.617 28.074 -1.457 RESID 78 (R): H 8.325 8.325 7.977 0.348 RESID 79 (R): N 122.270 122.270 120.324 1.946 RESID 79 (R): HA 3.911 3.911 3.945 -0.034 RESID 79 (R): CA 59.194 59.194 60.572 -1.378 RESID 79 (R): CB 29.558 29.558 30.045 -0.487 RESID 79 (R): H 8.171 8.171 8.322 -0.151 RESID 80 (D): N 117.180 117.180 118.533 -1.353 RESID 80 (D): HA 3.859 3.859 4.433 -0.574 RESID 80 (D): CA 56.165 56.165 57.067 -0.902 RESID 80 (D): CB 38.372 38.372 40.508 -2.136 RESID 80 (D): H 9.124 9.124 8.505 0.619 RESID 81 (L): N 120.540 120.540 120.673 -0.133 RESID 81 (L): HA 3.839 3.839 4.043 -0.204 RESID 81 (L): CA 56.763 56.763 57.154 -0.391 RESID 81 (L): CB 40.289 40.289 41.114 -0.825 RESID 81 (L): H 7.267 7.267 8.073 -0.806 RESID 82 (Y): N 119.140 119.140 119.543 -0.403 RESID 82 (Y): HA 4.159 4.159 4.299 -0.140 RESID 82 (Y): CA 62.239 62.239 61.299 0.940 RESID 82 (Y): CB 38.691 38.691 38.473 0.218 RESID 82 (Y): H 8.041 8.041 7.933 0.108 RESID 83 (E): N 115.620 115.620 119.671 -4.051 RESID 83 (E): HA 3.696 3.696 3.658 0.038 RESID 83 (E): CA 59.080 59.080 59.360 -0.280 RESID 83 (E): CB 29.137 29.137 29.313 -0.176 RESID 83 (E): H 8.194 8.194 7.873 0.321 RESID 84 (K): N 118.080 118.080 118.917 -0.837 RESID 84 (K): HA 3.917 3.917 4.091 -0.174 RESID 84 (K): CA 59.764 59.764 58.726 1.038 RESID 84 (K): CB 33.374 33.374 32.544 0.830 RESID 84 (K): H 7.446 7.446 7.430 0.016 RESID 85 (A): N 120.470 120.470 121.711 -1.241 RESID 85 (A): HA 4.123 4.123 3.851 0.272 RESID 85 (A): CA 55.110 55.110 55.189 -0.079 RESID 85 (A): CB 18.382 18.382 18.378 0.004 RESID 85 (A): H 8.651 8.651 7.681 0.970 RESID 86 (K): N 117.610 117.610 115.658 1.952 RESID 86 (K): HA 4.010 4.010 4.118 -0.108 RESID 86 (K): CA 59.169 59.169 58.164 1.005 RESID 86 (K): CB 31.791 31.791 31.866 -0.075 RESID 86 (K): H 8.059 8.059 7.428 0.631 RESID 87 (R): N 116.900 116.900 119.002 -2.102 RESID 87 (R): HA 4.165 4.165 4.068 0.097 RESID 87 (R): CA 57.700 57.700 58.432 -0.732 RESID 87 (R): CB 30.316 30.316 30.138 0.178 RESID 87 (R): H 7.196 7.196 7.331 -0.135 RESID 88 (D): N 119.290 119.290 116.526 2.764 RESID 88 (D): HA 4.694 4.694 4.709 -0.015 RESID 88 (D): CA 53.669 53.669 54.452 -0.783 RESID 88 (D): CB 42.419 42.419 41.758 0.661 RESID 88 (D): H 7.507 7.507 7.670 -0.163 RESID 89 (E): N 119.970 119.970 120.653 -0.683 RESID 89 (E): HA 3.404 3.404 3.998 -0.594 RESID 89 (E): CA 54.435 54.435 55.082 -0.647 RESID 89 (E): CB 28.221 28.221 29.536 -1.315 RESID 89 (E): H 7.337 7.337 7.201 0.136 RESID 90 (P): HA 4.206 4.206 4.425 -0.219 RESID 90 (P): CA 63.256 63.256 62.510 0.746 RESID 90 (P): CB 31.793 31.793 32.441 -0.647 N HA C CA CB H RESID 3 (S): -2.460 0.229 ----- -0.470 0.002 0.614 RESID 4 (T): -2.678 0.076 ----- -0.910 -0.113 0.188 RESID 5 (R): 1.078 0.031 ----- -0.487 0.611 -0.068 RESID 6 (C): 1.560 0.042 ----- -0.466 0.444 0.183 RESID 7 (K): 2.459 -0.082 ----- 0.372 0.662 1.017 RESID 8 (L): 0.608 -0.173 ----- 0.328 0.085 0.664 RESID 9 (A): -2.228 -0.133 ----- 0.283 0.354 0.145 RESID 10 (R): -1.200 -0.084 ----- 0.273 -0.087 -0.187 RESID 11 (Y): -2.321 0.018 ----- 0.308 -0.009 0.234 RESID 12 (L): -2.035 0.026 ----- -0.097 -0.206 -0.738 RESID 13 (E): 1.144 -0.900 ----- -0.182 -1.216 0.300 RESID 14 (D): -1.168 0.198 ----- -0.789 -2.333 -0.487 RESID 15 (L): 0.581 -0.127 ----- 0.988 -0.969 0.158 RESID 16 (E): 1.108 0.355 ----- -0.594 -1.719 0.388 RESID 17 (D): -2.694 0.035 ----- 0.628 -0.108 0.222 RESID 18 (V): -1.408 0.007 ----- 0.496 0.014 0.743 RESID 19 (D): 1.090 0.244 ----- -0.078 1.301 -0.948 RESID 20 (L): 2.201 0.096 ----- -0.397 -1.149 0.504 RESID 21 (K): 0.709 0.052 ----- 0.808 0.214 0.437 RESID 22 (K): -0.202 0.117 ----- 0.935 1.462 0.277 RESID 23 (F): 2.668 -0.008 ----- -0.229 1.242 1.288 RESID 24 (K): -1.428 -0.243 ----- 1.767 0.875 1.152 RESID 25 (M): -1.059 -0.344 ----- 0.703 -0.518 0.135 RESID 26 (H): -1.833 -0.062 ----- 0.776 0.394 -0.109 RESID 27 (L): -1.440 -0.077 ----- 0.201 1.123 0.417 RESID 28 (E): 0.010 0.146 ----- -1.059 -1.533 0.204 RESID 29 (D): -1.849 0.129 ----- -1.292 -1.959 0.009 RESID 30 (Y): 2.592 -0.101 ----- 2.273 -0.218 -0.780 RESID 32 (P): ----- -0.056 ----- 0.474 -0.818 ----- RESID 33 (Q): -4.089 0.036 ----- -1.087 0.233 -0.580 RESID 34 (K): 4.266 -0.359 ----- 0.877 -0.779 0.447 RESID 35 (G): -0.547 ----- ----- 0.999 ----- 0.365 RESID 36 (C): -3.784 0.171 ----- -0.702 2.845 -0.527 RESID 37 (I): 0.431 0.092 ----- 0.169 0.580 1.139 RESID 38 (P): ----- -0.162 ----- -0.227 0.052 ----- RESID 39 (L): -4.621 -0.516 ----- 0.192 -0.389 -0.604 RESID 40 (P): ----- -0.055 ----- -0.307 -0.392 ----- RESID 41 (R): 1.129 -0.140 ----- 0.794 0.066 0.291 RESID 42 (G): -0.199 ----- ----- 0.655 ----- 0.184 RESID 43 (Q): -2.243 -0.172 ----- -0.217 1.607 -0.684 RESID 44 (T): -0.221 0.160 ----- 1.672 -1.051 -0.195 RESID 45 (E): -0.424 -0.440 ----- 1.393 -0.173 0.297 RESID 46 (K): -2.678 0.061 ----- -0.233 0.517 -0.500 RESID 47 (A): -1.415 0.032 ----- 0.922 0.100 -0.309 RESID 48 (D): -2.285 -0.045 ----- -1.722 -2.951 0.263 RESID 49 (H): -7.323 -0.231 ----- 0.739 -0.053 -0.915 RESID 50 (V): -2.095 0.060 ----- -0.316 0.641 0.511 RESID 51 (D): 1.855 0.128 ----- -0.234 -1.349 0.540 RESID 52 (L): -0.183 0.109 ----- -0.321 -0.103 -0.036 RESID 53 (A): 1.181 0.026 ----- 0.634 -0.055 -0.176 RESID 54 (T): -3.142 -0.317 ----- 0.360 -0.086 0.263 RESID 55 (L): -0.659 0.002 ----- 0.277 1.148 0.340 RESID 56 (M): -2.583 -0.396 ----- 2.755 2.665 0.601 RESID 57 (I): 0.050 -0.291 ----- 0.312 0.398 0.346 RESID 58 (D): 2.863 -0.069 ----- -0.478 -2.950 1.008 RESID 59 (F): -4.487 -0.134 ----- 1.076 0.620 -0.198 RESID 60 (N): -1.916 -0.635 ----- 0.879 2.820 -0.188 RESID 61 (G): 4.374 ----- ----- 0.122 ----- 1.432 RESID 62 (E): -3.194 -0.019 ----- 2.397 0.495 0.029 RESID 63 (E): -1.387 -0.180 ----- 1.298 -1.012 -0.325 RESID 64 (K): -0.111 0.027 ----- 0.079 -0.492 0.837 RESID 65 (A): -2.565 -0.115 ----- 0.766 1.477 0.253 RESID 66 (W): -3.302 -0.223 ----- 0.671 -0.380 0.301 RESID 67 (A): -1.853 0.001 ----- 0.453 -0.099 -0.091 RESID 68 (M): 1.244 -0.040 ----- -0.383 1.540 0.184 RESID 69 (A): -2.046 -0.481 ----- 0.535 -0.655 -0.390 RESID 70 (V): -0.963 -0.537 ----- 2.608 0.839 -0.156 RESID 71 (W): -3.645 -0.171 ----- 0.790 -0.695 0.185 RESID 72 (I): 0.043 -0.419 ----- 0.831 -1.226 1.159 RESID 73 (F): 0.091 0.358 ----- -0.845 0.041 1.962 RESID 74 (A): -1.881 -0.264 ----- 0.436 -0.348 -0.332 RESID 75 (A): 1.145 -0.069 ----- 0.509 -0.799 0.641 RESID 76 (I): -4.820 0.464 ----- -0.458 0.691 0.419 RESID 77 (N): 2.013 -0.128 ----- 0.156 0.278 0.127 RESID 78 (R): -1.392 0.665 ----- -4.388 -1.457 0.348 RESID 79 (R): 1.946 -0.034 ----- -1.378 -0.487 -0.151 RESID 80 (D): -1.353 -0.574 ----- -0.902 -2.136 0.619 RESID 81 (L): -0.133 -0.204 ----- -0.391 -0.825 -0.806 RESID 82 (Y): -0.403 -0.140 ----- 0.940 0.218 0.108 RESID 83 (E): -4.051 0.038 ----- -0.280 -0.176 0.321 RESID 84 (K): -0.837 -0.174 ----- 1.038 0.830 0.016 RESID 85 (A): -1.241 0.272 ----- -0.079 0.004 0.970 RESID 86 (K): 1.952 -0.108 ----- 1.005 -0.075 0.631 RESID 87 (R): -2.102 0.097 ----- -0.732 0.178 -0.135 RESID 88 (D): 2.764 -0.015 ----- -0.783 0.661 -0.163 RESID 89 (E): -0.683 -0.594 ----- -0.647 -1.315 0.136 RESID 90 (P): ----- -0.219 ----- 0.746 -0.647 ----- DATA CS_STAT_INFO N RMS: 2.292 ppm Count: 83 Average Difference: 0.768 +/- 2.173 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 91 Average Difference: 0.073 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.008 ppm Count: 88 Average Difference: -0.198 +/- 0.994 ppm DATA CS_STAT_INFO CB RMS: 1.090 ppm Count: 85 Average Difference: 0.055 +/- 1.095 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 83 Average Difference: -0.190 +/- 0.549 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.156 4.156 4.432 -0.276 RESID 2 (A): CA 51.703 51.703 52.086 -0.383 RESID 2 (A): CB 19.641 19.641 18.353 1.288 RESID 3 (S): N 115.850 115.850 120.188 -4.338 RESID 3 (S): HA 4.696 4.696 4.535 0.161 RESID 3 (S): CA 57.756 57.756 58.583 -0.827 RESID 3 (S): CB 64.325 64.325 64.686 -0.361 RESID 3 (S): H 8.757 8.757 8.184 0.573 RESID 4 (T): N 118.590 118.590 121.661 -3.071 RESID 4 (T): HA 4.213 4.213 4.213 0.000 RESID 4 (T): CA 64.714 64.714 65.593 -0.879 RESID 4 (T): CB 68.864 68.864 69.218 -0.353 RESID 4 (T): H 8.854 8.854 8.854 -0.000 RESID 5 (R): N 122.240 122.240 122.747 -0.507 RESID 5 (R): HA 3.969 3.969 4.038 -0.069 RESID 5 (R): CA 59.259 59.259 60.082 -0.823 RESID 5 (R): CB 30.271 30.271 29.941 0.330 RESID 5 (R): H 8.535 8.535 8.622 -0.087 RESID 6 (C): N 118.400 118.400 116.964 1.436 RESID 6 (C): HA 4.247 4.247 4.206 0.041 RESID 6 (C): CA 61.224 61.224 62.247 -1.023 RESID 6 (C): CB 27.203 27.203 27.497 -0.294 RESID 6 (C): H 8.174 8.174 7.938 0.236 RESID 7 (K): N 123.084 123.084 121.545 1.539 RESID 7 (K): HA 4.068 4.068 4.109 -0.041 RESID 7 (K): CA 59.684 59.684 59.170 0.514 RESID 7 (K): CB 32.837 32.837 32.258 0.580 RESID 7 (K): H 8.395 8.395 7.352 1.043 RESID 8 (L): N 120.110 120.110 119.793 0.317 RESID 8 (L): HA 3.974 3.974 4.030 -0.056 RESID 8 (L): CA 58.238 58.238 57.903 0.335 RESID 8 (L): CB 41.454 41.454 41.833 -0.379 RESID 8 (L): H 8.546 8.546 8.440 0.106 RESID 9 (A): N 118.910 118.910 120.526 -1.616 RESID 9 (A): HA 3.876 3.876 3.957 -0.081 RESID 9 (A): CA 55.636 55.636 54.935 0.701 RESID 9 (A): CB 18.575 18.575 18.234 0.341 RESID 9 (A): H 8.076 8.076 7.787 0.289 RESID 10 (R): N 116.760 116.760 118.642 -1.882 RESID 10 (R): HA 3.952 3.952 3.962 -0.010 RESID 10 (R): CA 58.710 58.710 58.869 -0.159 RESID 10 (R): CB 29.724 29.724 29.870 -0.146 RESID 10 (R): H 7.556 7.556 8.068 -0.512 RESID 11 (Y): N 117.102 117.102 118.221 -1.119 RESID 11 (Y): HA 4.347 4.347 4.221 0.126 RESID 11 (Y): CA 61.698 61.698 61.621 0.077 RESID 11 (Y): CB 38.308 38.308 38.662 -0.354 RESID 11 (Y): H 7.510 7.510 7.544 -0.034 RESID 12 (L): N 116.791 116.791 118.755 -1.964 RESID 12 (L): HA 3.897 3.897 3.836 0.061 RESID 12 (L): CA 57.576 57.576 57.438 0.138 RESID 12 (L): CB 40.946 40.946 41.051 -0.105 RESID 12 (L): H 7.893 7.893 7.748 0.145 RESID 13 (E): N 117.866 117.866 118.127 -0.261 RESID 13 (E): HA 3.248 3.248 4.098 -0.850 RESID 13 (E): CA 57.666 57.666 57.991 -0.325 RESID 13 (E): CB 28.253 28.253 29.840 -1.587 RESID 13 (E): H 7.975 7.975 8.189 -0.214 RESID 14 (D): N 116.190 116.190 118.491 -2.301 RESID 14 (D): HA 4.637 4.637 4.568 0.069 RESID 14 (D): CA 54.135 54.135 54.454 -0.319 RESID 14 (D): CB 38.654 38.654 41.312 -2.658 RESID 14 (D): H 7.293 7.293 7.730 -0.437 RESID 15 (L): N 119.530 119.530 119.801 -0.271 RESID 15 (L): HA 4.309 4.309 4.434 -0.125 RESID 15 (L): CA 54.689 54.689 53.874 0.815 RESID 15 (L): CB 41.930 41.930 42.816 -0.886 RESID 15 (L): H 7.301 7.301 6.994 0.307 RESID 16 (E): N 121.840 121.840 120.177 1.663 RESID 16 (E): HA 4.516 4.516 4.212 0.304 RESID 16 (E): CA 55.806 55.806 56.480 -0.674 RESID 16 (E): CB 29.232 29.232 30.736 -1.504 RESID 16 (E): H 8.837 8.837 8.436 0.401 RESID 17 (D): N 122.070 122.070 124.715 -2.645 RESID 17 (D): HA 4.349 4.349 4.315 0.034 RESID 17 (D): CA 58.768 58.768 58.113 0.655 RESID 17 (D): CB 40.358 40.358 40.524 -0.166 RESID 17 (D): H 8.951 8.951 8.746 0.205 RESID 18 (V): N 118.150 118.150 118.465 -0.315 RESID 18 (V): HA 3.859 3.859 3.782 0.077 RESID 18 (V): CA 65.986 65.986 65.673 0.313 RESID 18 (V): CB 31.543 31.543 31.421 0.122 RESID 18 (V): H 8.613 8.613 8.025 0.588 RESID 19 (D): N 120.600 120.600 120.317 0.283 RESID 19 (D): HA 4.706 4.706 4.441 0.265 RESID 19 (D): CA 56.820 56.820 57.019 -0.199 RESID 19 (D): CB 41.858 41.858 41.158 0.700 RESID 19 (D): H 7.358 7.358 7.484 -0.126 RESID 20 (L): N 123.020 123.020 121.819 1.201 RESID 20 (L): HA 4.147 4.147 4.009 0.138 RESID 20 (L): CA 58.115 58.115 57.622 0.493 RESID 20 (L): CB 40.919 40.919 41.324 -0.405 RESID 20 (L): H 8.635 8.635 7.700 0.935 RESID 21 (K): N 119.120 119.120 119.072 0.048 RESID 21 (K): HA 4.032 4.032 3.917 0.115 RESID 21 (K): CA 60.340 60.340 59.828 0.512 RESID 21 (K): CB 32.291 32.291 32.260 0.031 RESID 21 (K): H 7.914 7.914 7.683 0.231 RESID 22 (K): N 118.660 118.660 118.418 0.242 RESID 22 (K): HA 4.180 4.180 3.940 0.240 RESID 22 (K): CA 60.179 60.179 58.977 1.202 RESID 22 (K): CB 33.615 33.615 32.179 1.436 RESID 22 (K): H 7.715 7.715 7.429 0.286 RESID 23 (F): N 123.360 123.360 120.413 2.947 RESID 23 (F): HA 3.971 3.971 4.001 -0.030 RESID 23 (F): CA 61.390 61.390 61.645 -0.255 RESID 23 (F): CB 40.453 40.453 39.289 1.163 RESID 23 (F): H 9.148 9.148 7.671 1.477 RESID 24 (K): N 117.660 117.660 118.728 -1.068 RESID 24 (K): HA 3.775 3.775 3.993 -0.218 RESID 24 (K): CA 61.215 61.215 59.423 1.792 RESID 24 (K): CB 33.307 33.307 32.254 1.053 RESID 24 (K): H 8.750 8.750 7.528 1.222 RESID 25 (M): N 118.140 118.140 119.290 -1.150 RESID 25 (M): HA 3.955 3.955 4.147 -0.192 RESID 25 (M): CA 59.261 59.261 58.122 1.139 RESID 25 (M): CB 32.276 32.276 32.142 0.134 RESID 25 (M): H 8.005 8.005 7.759 0.246 RESID 26 (H): N 114.610 114.610 117.233 -2.623 RESID 26 (H): HA 4.321 4.321 4.520 -0.199 RESID 26 (H): CA 59.208 59.208 58.505 0.703 RESID 26 (H): CB 29.572 29.572 29.034 0.538 RESID 26 (H): H 7.779 7.779 7.558 0.221 RESID 27 (L): N 119.460 119.460 119.163 0.297 RESID 27 (L): HA 4.001 4.001 4.201 -0.200 RESID 27 (L): CA 57.746 57.746 56.901 0.845 RESID 27 (L): CB 42.906 42.906 41.669 1.237 RESID 27 (L): H 7.954 7.954 7.467 0.487 RESID 28 (E): N 116.810 116.810 117.770 -0.960 RESID 28 (E): HA 4.303 4.303 4.107 0.196 RESID 28 (E): CA 57.240 57.240 58.164 -0.924 RESID 28 (E): CB 28.501 28.501 30.391 -1.890 RESID 28 (E): H 7.870 7.870 8.298 -0.428 RESID 29 (D): N 116.732 116.732 116.569 0.163 RESID 29 (D): HA 4.868 4.868 4.709 0.159 RESID 29 (D): CA 52.127 52.127 52.381 -0.254 RESID 29 (D): CB 38.930 38.930 40.137 -1.207 RESID 29 (D): H 7.548 7.548 7.519 0.029 RESID 30 (Y): N 125.460 125.460 123.128 2.332 RESID 30 (Y): HA 4.334 4.334 4.439 -0.105 RESID 30 (Y): CA 58.750 58.750 57.392 1.358 RESID 30 (Y): CB 39.049 39.049 39.276 -0.227 RESID 30 (Y): H 6.837 6.837 7.538 -0.701 RESID 32 (P): HA 4.533 4.533 4.528 0.005 RESID 32 (P): CA 63.322 63.322 62.761 0.561 RESID 32 (P): CB 31.329 31.329 32.559 -1.230 RESID 33 (Q): N 120.060 120.060 123.282 -3.222 RESID 33 (Q): HA 4.287 4.287 4.244 0.043 RESID 33 (Q): CA 56.012 56.012 57.381 -1.369 RESID 33 (Q): CB 29.730 29.730 29.264 0.466 RESID 33 (Q): H 8.453 8.453 8.668 -0.215 RESID 34 (K): N 121.020 121.020 118.008 3.012 RESID 34 (K): HA 4.127 4.127 4.367 -0.240 RESID 34 (K): CA 57.248 57.248 55.985 1.263 RESID 34 (K): CB 31.837 31.837 32.937 -1.100 RESID 34 (K): H 8.376 8.376 7.962 0.414 RESID 35 (G): N 110.370 110.370 112.159 -1.789 RESID 35 (G): CA 45.999 45.999 45.153 0.846 RESID 35 (G): H 8.630 8.630 8.555 0.075 RESID 36 (C): N 117.850 117.850 118.211 -0.361 RESID 36 (C): HA 4.684 4.684 4.346 0.338 RESID 36 (C): CA 58.492 58.492 58.792 -0.300 RESID 36 (C): CB 29.919 29.919 29.001 0.918 RESID 36 (C): H 7.855 7.855 7.893 -0.038 RESID 37 (I): N 125.540 125.540 127.299 -1.759 RESID 37 (I): HA 4.604 4.604 4.375 0.229 RESID 37 (I): CA 58.243 58.243 58.930 -0.687 RESID 37 (I): CB 39.328 39.328 39.090 0.238 RESID 37 (I): H 9.362 9.362 8.357 1.005 RESID 38 (P): HA 4.350 4.350 4.515 -0.165 RESID 38 (P): CA 62.245 62.245 62.328 -0.083 RESID 38 (P): CB 32.460 32.460 32.120 0.340 RESID 39 (L): N 120.950 120.950 124.697 -3.747 RESID 39 (L): HA 3.890 3.890 4.384 -0.494 RESID 39 (L): CA 52.353 52.353 52.388 -0.035 RESID 39 (L): CB 41.378 41.378 41.389 -0.011 RESID 39 (L): H 7.503 7.503 8.236 -0.733 RESID 40 (P): HA 4.350 4.350 4.399 -0.049 RESID 40 (P): CA 62.301 62.301 62.629 -0.328 RESID 40 (P): CB 32.248 32.248 32.607 -0.359 RESID 41 (R): N 127.030 127.030 125.967 1.063 RESID 41 (R): HA 3.828 3.828 3.969 -0.141 RESID 41 (R): CA 60.704 60.704 59.152 1.552 RESID 41 (R): CB 30.281 30.281 30.111 0.170 RESID 41 (R): H 8.997 8.997 8.663 0.334 RESID 42 (G): N 106.770 106.770 105.932 0.838 RESID 42 (G): CA 47.505 47.505 46.822 0.684 RESID 42 (G): H 8.820 8.820 8.691 0.129 RESID 43 (Q): N 118.070 118.070 120.368 -2.298 RESID 43 (Q): HA 4.014 4.014 4.069 -0.055 RESID 43 (Q): CA 58.697 58.697 58.299 0.398 RESID 43 (Q): CB 29.820 29.820 28.270 1.550 RESID 43 (Q): H 7.724 7.724 7.670 0.054 RESID 44 (T): N 115.670 115.670 114.437 1.233 RESID 44 (T): HA 4.220 4.220 3.962 0.258 RESID 44 (T): CA 67.781 67.781 65.603 2.178 RESID 44 (T): CB 67.781 67.781 68.676 -0.895 RESID 44 (T): H 7.641 7.641 7.525 0.116 RESID 45 (E): N 119.340 119.340 119.825 -0.485 RESID 45 (E): HA 3.750 3.750 4.083 -0.333 RESID 45 (E): CA 59.829 59.829 58.768 1.061 RESID 45 (E): CB 29.325 29.325 29.205 0.120 RESID 45 (E): H 8.412 8.412 7.862 0.550 RESID 46 (K): N 115.700 115.700 119.123 -3.423 RESID 46 (K): HA 4.172 4.172 4.190 -0.018 RESID 46 (K): CA 56.837 56.837 56.610 0.227 RESID 46 (K): CB 33.281 33.281 33.096 0.185 RESID 46 (K): H 7.289 7.289 7.510 -0.221 RESID 47 (A): N 121.880 121.880 122.986 -1.106 RESID 47 (A): HA 4.287 4.287 4.376 -0.089 RESID 47 (A): CA 53.101 53.101 52.185 0.916 RESID 47 (A): CB 19.676 19.676 19.432 0.244 RESID 47 (A): H 7.072 7.072 7.717 -0.645 RESID 48 (D): N 121.440 121.440 124.496 -3.056 RESID 48 (D): HA 4.663 4.663 4.632 0.031 RESID 48 (D): CA 52.046 52.046 53.429 -1.383 RESID 48 (D): CB 39.703 39.703 41.958 -2.255 RESID 48 (D): H 8.654 8.654 8.412 0.242 RESID 49 (H): N 112.540 112.540 118.827 -6.287 RESID 49 (H): HA 3.972 3.972 4.122 -0.150 RESID 49 (H): CA 60.276 60.276 59.512 0.764 RESID 49 (H): CB 28.741 28.741 29.732 -0.991 RESID 49 (H): H 8.316 8.316 8.442 -0.126 RESID 50 (V): N 117.460 117.460 120.001 -2.541 RESID 50 (V): HA 3.677 3.677 3.763 -0.086 RESID 50 (V): CA 65.823 65.823 66.569 -0.745 RESID 50 (V): CB 31.803 31.803 31.427 0.376 RESID 50 (V): H 7.610 7.610 8.051 -0.441 RESID 51 (D): N 121.430 121.430 119.274 2.156 RESID 51 (D): HA 4.435 4.435 4.375 0.060 RESID 51 (D): CA 56.592 56.592 57.153 -0.561 RESID 51 (D): CB 39.415 39.415 40.717 -1.302 RESID 51 (D): H 8.490 8.490 8.298 0.192 RESID 52 (L): N 121.030 121.030 121.011 0.019 RESID 52 (L): HA 3.967 3.967 4.018 -0.051 RESID 52 (L): CA 57.677 57.677 58.348 -0.671 RESID 52 (L): CB 41.708 41.708 41.440 0.268 RESID 52 (L): H 8.649 8.649 8.503 0.146 RESID 53 (A): N 120.440 120.440 118.926 1.514 RESID 53 (A): HA 3.935 3.935 4.013 -0.078 RESID 53 (A): CA 55.598 55.598 54.959 0.639 RESID 53 (A): CB 18.094 18.094 17.985 0.109 RESID 53 (A): H 7.423 7.423 7.728 -0.305 RESID 54 (T): N 113.210 113.210 116.308 -3.098 RESID 54 (T): HA 3.712 3.712 4.088 -0.376 RESID 54 (T): CA 66.864 66.864 67.016 -0.153 RESID 54 (T): CB 68.868 68.868 68.584 0.284 RESID 54 (T): H 7.683 7.683 7.554 0.129 RESID 55 (L): N 122.800 122.800 122.065 0.735 RESID 55 (L): HA 4.174 4.174 4.094 0.080 RESID 55 (L): CA 58.403 58.403 58.051 0.352 RESID 55 (L): CB 43.038 43.038 41.322 1.716 RESID 55 (L): H 8.314 8.314 8.263 0.051 RESID 56 (M): N 115.790 115.790 119.625 -3.835 RESID 56 (M): HA 3.831 3.831 4.125 -0.294 RESID 56 (M): CA 60.849 60.849 59.399 1.450 RESID 56 (M): CB 34.668 34.668 32.937 1.731 RESID 56 (M): H 8.379 8.379 7.760 0.619 RESID 57 (I): N 120.370 120.370 119.508 0.862 RESID 57 (I): HA 3.437 3.437 3.763 -0.326 RESID 57 (I): CA 64.850 64.850 64.820 0.029 RESID 57 (I): CB 38.352 38.352 38.138 0.214 RESID 57 (I): H 8.007 8.007 8.019 -0.012 RESID 58 (D): N 122.569 122.569 119.753 2.816 RESID 58 (D): HA 4.347 4.347 4.424 -0.077 RESID 58 (D): CA 56.662 56.662 57.353 -0.691 RESID 58 (D): CB 37.910 37.910 41.410 -3.501 RESID 58 (D): H 9.271 9.271 8.144 1.127 RESID 59 (F): N 114.340 114.340 119.030 -4.690 RESID 59 (F): HA 4.224 4.224 4.425 -0.201 RESID 59 (F): CA 61.376 61.376 60.511 0.865 RESID 59 (F): CB 40.530 40.530 39.893 0.637 RESID 59 (F): H 8.025 8.025 8.010 0.015 RESID 60 (N): N 112.830 112.830 115.381 -2.551 RESID 60 (N): HA 4.132 4.132 4.818 -0.686 RESID 60 (N): CA 54.614 54.614 54.225 0.389 RESID 60 (N): CB 42.960 42.960 41.009 1.951 RESID 60 (N): H 7.601 7.601 7.882 -0.281 RESID 61 (G): N 110.840 110.840 107.454 3.386 RESID 61 (G): CA 44.742 44.742 44.554 0.188 RESID 61 (G): H 8.626 8.626 7.225 1.401 RESID 62 (E): N 117.990 117.990 122.233 -4.243 RESID 62 (E): HA 3.932 3.932 4.074 -0.142 RESID 62 (E): CA 61.739 61.739 59.511 2.228 RESID 62 (E): CB 30.248 30.248 29.615 0.633 RESID 62 (E): H 8.841 8.841 8.929 -0.088 RESID 63 (E): N 118.090 118.090 119.843 -1.753 RESID 63 (E): HA 4.028 4.028 4.149 -0.121 RESID 63 (E): CA 60.752 60.752 59.330 1.422 RESID 63 (E): CB 28.324 28.324 29.402 -1.078 RESID 63 (E): H 8.535 8.535 8.589 -0.054 RESID 64 (K): N 119.720 119.720 119.965 -0.245 RESID 64 (K): HA 4.082 4.082 4.155 -0.073 RESID 64 (K): CA 59.184 59.184 58.746 0.438 RESID 64 (K): CB 31.758 31.758 32.468 -0.709 RESID 64 (K): H 9.107 9.107 8.137 0.970 RESID 65 (A): N 120.030 120.030 122.362 -2.332 RESID 65 (A): HA 3.918 3.918 4.053 -0.135 RESID 65 (A): CA 55.934 55.934 55.252 0.682 RESID 65 (A): CB 19.589 19.589 18.140 1.449 RESID 65 (A): H 8.179 8.179 8.082 0.097 RESID 66 (W): N 116.210 116.210 118.865 -2.655 RESID 66 (W): HA 3.974 3.974 4.234 -0.260 RESID 66 (W): CA 61.302 61.302 61.535 -0.233 RESID 66 (W): CB 28.955 28.955 29.173 -0.218 RESID 66 (W): H 7.900 7.900 7.702 0.198 RESID 67 (A): N 119.640 119.640 121.562 -1.922 RESID 67 (A): HA 4.031 4.031 4.002 0.029 RESID 67 (A): CA 55.612 55.612 55.028 0.584 RESID 67 (A): CB 18.106 18.106 18.179 -0.073 RESID 67 (A): H 7.754 7.754 7.613 0.141 RESID 68 (M): N 118.260 118.260 117.481 0.779 RESID 68 (M): HA 4.262 4.262 4.128 0.135 RESID 68 (M): CA 58.647 58.647 58.978 -0.331 RESID 68 (M): CB 34.369 34.369 32.729 1.640 RESID 68 (M): H 8.500 8.500 8.185 0.315 RESID 69 (A): N 120.358 120.358 122.828 -2.470 RESID 69 (A): HA 3.573 3.573 3.890 -0.317 RESID 69 (A): CA 55.629 55.629 54.959 0.670 RESID 69 (A): CB 17.713 17.713 18.084 -0.371 RESID 69 (A): H 7.922 7.922 8.343 -0.421 RESID 70 (V): N 114.916 114.916 117.566 -2.650 RESID 70 (V): HA 3.403 3.403 3.536 -0.133 RESID 70 (V): CA 67.934 67.934 66.067 1.867 RESID 70 (V): CB 32.288 32.288 31.553 0.735 RESID 70 (V): H 8.202 8.202 7.457 0.745 RESID 71 (W): N 118.400 118.400 121.427 -3.027 RESID 71 (W): HA 4.137 4.137 4.188 -0.051 RESID 71 (W): CA 62.262 62.262 61.373 0.889 RESID 71 (W): CB 29.242 29.242 29.573 -0.331 RESID 71 (W): H 7.806 7.806 7.421 0.385 RESID 72 (I): N 119.430 119.430 118.833 0.597 RESID 72 (I): HA 3.122 3.122 3.477 -0.355 RESID 72 (I): CA 65.863 65.863 65.157 0.706 RESID 72 (I): CB 36.670 36.670 37.625 -0.955 RESID 72 (I): H 8.654 8.654 7.883 0.771 RESID 73 (F): N 118.760 118.760 119.307 -0.547 RESID 73 (F): HA 4.514 4.514 4.133 0.381 RESID 73 (F): CA 59.154 59.154 59.492 -0.338 RESID 73 (F): CB 37.321 37.321 37.194 0.127 RESID 73 (F): H 9.015 9.015 6.913 2.102 RESID 74 (A): N 118.190 118.190 120.049 -1.859 RESID 74 (A): HA 3.661 3.661 3.987 -0.326 RESID 74 (A): CA 55.162 55.162 54.539 0.623 RESID 74 (A): CB 17.151 17.151 17.607 -0.456 RESID 74 (A): H 7.363 7.363 7.673 -0.310 RESID 75 (A): N 122.920 122.920 122.882 0.038 RESID 75 (A): HA 3.735 3.735 3.819 -0.084 RESID 75 (A): CA 54.626 54.626 54.268 0.358 RESID 75 (A): CB 17.577 17.577 18.293 -0.716 RESID 75 (A): H 7.640 7.640 7.137 0.503 RESID 76 (I): N 108.850 108.850 113.657 -4.807 RESID 76 (I): HA 4.496 4.496 4.217 0.279 RESID 76 (I): CA 60.678 60.678 60.430 0.248 RESID 76 (I): CB 37.392 37.392 37.642 -0.250 RESID 76 (I): H 7.901 7.901 7.654 0.247 RESID 77 (N): N 116.232 116.232 120.437 -4.205 RESID 77 (N): HA 4.258 4.258 4.292 -0.034 RESID 77 (N): CA 55.070 55.070 54.601 0.469 RESID 77 (N): CB 36.918 36.918 37.525 -0.607 RESID 77 (N): H 7.865 7.865 7.642 0.223 RESID 78 (R): N 118.810 118.810 121.495 -2.685 RESID 78 (R): HA 4.968 4.968 4.470 0.498 RESID 78 (R): CA 50.923 50.923 55.740 -4.817 RESID 78 (R): CB 26.617 26.617 31.468 -4.851 RESID 78 (R): H 8.325 8.325 8.119 0.206 RESID 79 (R): N 122.270 122.270 120.325 1.945 RESID 79 (R): HA 3.911 3.911 4.043 -0.132 RESID 79 (R): CA 59.194 59.194 59.588 -0.394 RESID 79 (R): CB 29.558 29.558 29.545 0.013 RESID 79 (R): H 8.171 8.171 8.325 -0.154 RESID 80 (D): N 117.180 117.180 120.386 -3.206 RESID 80 (D): HA 3.859 3.859 4.440 -0.581 RESID 80 (D): CA 56.165 56.165 56.556 -0.391 RESID 80 (D): CB 38.372 38.372 40.564 -2.192 RESID 80 (D): H 9.124 9.124 7.908 1.216 RESID 81 (L): N 120.540 120.540 120.006 0.534 RESID 81 (L): HA 3.839 3.839 4.080 -0.241 RESID 81 (L): CA 56.763 56.763 57.098 -0.335 RESID 81 (L): CB 40.289 40.289 41.607 -1.318 RESID 81 (L): H 7.267 7.267 8.283 -1.016 RESID 82 (Y): N 119.140 119.140 120.304 -1.164 RESID 82 (Y): HA 4.159 4.159 4.354 -0.195 RESID 82 (Y): CA 62.239 62.239 60.801 1.438 RESID 82 (Y): CB 38.691 38.691 38.221 0.470 RESID 82 (Y): H 8.041 8.041 8.138 -0.097 RESID 83 (E): N 115.620 115.620 118.708 -3.088 RESID 83 (E): HA 3.696 3.696 3.659 0.037 RESID 83 (E): CA 59.080 59.080 59.332 -0.252 RESID 83 (E): CB 29.137 29.137 29.020 0.117 RESID 83 (E): H 8.194 8.194 7.705 0.489 RESID 84 (K): N 118.080 118.080 119.169 -1.089 RESID 84 (K): HA 3.917 3.917 4.167 -0.250 RESID 84 (K): CA 59.764 59.764 58.747 1.017 RESID 84 (K): CB 33.374 33.374 32.477 0.897 RESID 84 (K): H 7.446 7.446 7.504 -0.058 RESID 85 (A): N 120.470 120.470 122.972 -2.502 RESID 85 (A): HA 4.123 4.123 4.097 0.026 RESID 85 (A): CA 55.110 55.110 55.328 -0.218 RESID 85 (A): CB 18.382 18.382 18.626 -0.244 RESID 85 (A): H 8.651 8.651 8.288 0.363 RESID 86 (K): N 117.610 117.610 116.294 1.316 RESID 86 (K): HA 4.010 4.010 4.016 -0.006 RESID 86 (K): CA 59.169 59.169 58.780 0.389 RESID 86 (K): CB 31.791 31.791 32.247 -0.456 RESID 86 (K): H 8.059 8.059 7.792 0.267 RESID 87 (R): N 116.900 116.900 117.977 -1.077 RESID 87 (R): HA 4.165 4.165 4.171 -0.006 RESID 87 (R): CA 57.700 57.700 58.108 -0.408 RESID 87 (R): CB 30.316 30.316 29.906 0.410 RESID 87 (R): H 7.196 7.196 7.334 -0.138 RESID 88 (D): N 119.290 119.290 117.704 1.586 RESID 88 (D): HA 4.694 4.694 4.684 0.010 RESID 88 (D): CA 53.669 53.669 54.492 -0.823 RESID 88 (D): CB 42.419 42.419 41.940 0.479 RESID 88 (D): H 7.507 7.507 7.852 -0.345 RESID 89 (E): N 119.970 119.970 122.582 -2.612 RESID 89 (E): HA 3.404 3.404 4.168 -0.764 RESID 89 (E): CA 54.435 54.435 54.787 -0.352 RESID 89 (E): CB 28.221 28.221 29.644 -1.423 RESID 89 (E): H 7.337 7.337 7.611 -0.274 RESID 90 (P): HA 4.206 4.206 4.380 -0.174 RESID 90 (P): CA 63.256 63.256 62.792 0.464 RESID 90 (P): CB 31.793 31.793 32.312 -0.519 N HA C CA CB H RESID 3 (S): -4.338 0.161 ----- -0.827 -0.361 0.573 RESID 4 (T): -3.071 0.000 ----- -0.879 -0.353 -0.000 RESID 5 (R): -0.507 -0.069 ----- -0.823 0.330 -0.087 RESID 6 (C): 1.436 0.041 ----- -1.023 -0.294 0.236 RESID 7 (K): 1.539 -0.041 ----- 0.514 0.580 1.043 RESID 8 (L): 0.317 -0.056 ----- 0.335 -0.379 0.106 RESID 9 (A): -1.616 -0.081 ----- 0.701 0.341 0.289 RESID 10 (R): -1.882 -0.010 ----- -0.159 -0.146 -0.512 RESID 11 (Y): -1.119 0.126 ----- 0.077 -0.354 -0.034 RESID 12 (L): -1.964 0.061 ----- 0.138 -0.105 0.145 RESID 13 (E): -0.261 -0.850 ----- -0.325 -1.587 -0.214 RESID 14 (D): -2.301 0.069 ----- -0.319 -2.658 -0.437 RESID 15 (L): -0.271 -0.125 ----- 0.815 -0.886 0.307 RESID 16 (E): 1.663 0.304 ----- -0.674 -1.504 0.401 RESID 17 (D): -2.645 0.034 ----- 0.655 -0.166 0.205 RESID 18 (V): -0.315 0.077 ----- 0.313 0.122 0.588 RESID 19 (D): 0.283 0.265 ----- -0.199 0.700 -0.126 RESID 20 (L): 1.201 0.138 ----- 0.493 -0.405 0.935 RESID 21 (K): 0.048 0.115 ----- 0.512 0.031 0.231 RESID 22 (K): 0.242 0.240 ----- 1.202 1.436 0.286 RESID 23 (F): 2.947 -0.030 ----- -0.255 1.163 1.477 RESID 24 (K): -1.068 -0.218 ----- 1.792 1.053 1.222 RESID 25 (M): -1.150 -0.192 ----- 1.139 0.134 0.246 RESID 26 (H): -2.623 -0.199 ----- 0.703 0.538 0.221 RESID 27 (L): 0.297 -0.200 ----- 0.845 1.237 0.487 RESID 28 (E): -0.960 0.196 ----- -0.924 -1.890 -0.428 RESID 29 (D): 0.163 0.159 ----- -0.254 -1.207 0.029 RESID 30 (Y): 2.332 -0.105 ----- 1.358 -0.227 -0.701 RESID 32 (P): ----- 0.005 ----- 0.561 -1.230 ----- RESID 33 (Q): -3.222 0.043 ----- -1.369 0.466 -0.215 RESID 34 (K): 3.012 -0.240 ----- 1.263 -1.100 0.414 RESID 35 (G): -1.789 ----- ----- 0.846 ----- 0.075 RESID 36 (C): -0.361 0.338 ----- -0.300 0.918 -0.038 RESID 37 (I): -1.759 0.229 ----- -0.687 0.238 1.005 RESID 38 (P): ----- -0.165 ----- -0.083 0.340 ----- RESID 39 (L): -3.747 -0.494 ----- -0.035 -0.011 -0.733 RESID 40 (P): ----- -0.049 ----- -0.328 -0.359 ----- RESID 41 (R): 1.063 -0.141 ----- 1.552 0.170 0.334 RESID 42 (G): 0.838 ----- ----- 0.684 ----- 0.129 RESID 43 (Q): -2.298 -0.055 ----- 0.398 1.550 0.054 RESID 44 (T): 1.233 0.258 ----- 2.178 -0.895 0.116 RESID 45 (E): -0.485 -0.333 ----- 1.061 0.120 0.550 RESID 46 (K): -3.423 -0.018 ----- 0.227 0.185 -0.221 RESID 47 (A): -1.106 -0.089 ----- 0.916 0.244 -0.645 RESID 48 (D): -3.056 0.031 ----- -1.383 -2.255 0.242 RESID 49 (H): -6.287 -0.150 ----- 0.764 -0.991 -0.126 RESID 50 (V): -2.541 -0.086 ----- -0.745 0.376 -0.441 RESID 51 (D): 2.156 0.060 ----- -0.561 -1.302 0.192 RESID 52 (L): 0.019 -0.051 ----- -0.671 0.268 0.146 RESID 53 (A): 1.514 -0.078 ----- 0.639 0.109 -0.305 RESID 54 (T): -3.098 -0.376 ----- -0.153 0.284 0.129 RESID 55 (L): 0.735 0.080 ----- 0.352 1.716 0.051 RESID 56 (M): -3.835 -0.294 ----- 1.450 1.731 0.619 RESID 57 (I): 0.862 -0.326 ----- 0.029 0.214 -0.012 RESID 58 (D): 2.816 -0.077 ----- -0.691 -3.501 1.127 RESID 59 (F): -4.690 -0.201 ----- 0.865 0.637 0.015 RESID 60 (N): -2.551 -0.686 ----- 0.389 1.951 -0.281 RESID 61 (G): 3.386 ----- ----- 0.188 ----- 1.401 RESID 62 (E): -4.243 -0.142 ----- 2.228 0.633 -0.088 RESID 63 (E): -1.753 -0.121 ----- 1.422 -1.078 -0.054 RESID 64 (K): -0.245 -0.073 ----- 0.438 -0.709 0.970 RESID 65 (A): -2.332 -0.135 ----- 0.682 1.449 0.097 RESID 66 (W): -2.655 -0.260 ----- -0.233 -0.218 0.198 RESID 67 (A): -1.922 0.029 ----- 0.584 -0.073 0.141 RESID 68 (M): 0.779 0.135 ----- -0.331 1.640 0.315 RESID 69 (A): -2.470 -0.317 ----- 0.670 -0.371 -0.421 RESID 70 (V): -2.650 -0.133 ----- 1.867 0.735 0.745 RESID 71 (W): -3.027 -0.051 ----- 0.889 -0.331 0.385 RESID 72 (I): 0.597 -0.355 ----- 0.706 -0.955 0.771 RESID 73 (F): -0.547 0.381 ----- -0.338 0.127 2.102 RESID 74 (A): -1.859 -0.326 ----- 0.623 -0.456 -0.310 RESID 75 (A): 0.038 -0.084 ----- 0.358 -0.716 0.503 RESID 76 (I): -4.807 0.279 ----- 0.248 -0.250 0.247 RESID 77 (N): -4.205 -0.034 ----- 0.469 -0.607 0.223 RESID 78 (R): -2.685 0.498 ----- -4.817 -4.851 0.206 RESID 79 (R): 1.945 -0.132 ----- -0.394 0.013 -0.154 RESID 80 (D): -3.206 -0.581 ----- -0.391 -2.192 1.216 RESID 81 (L): 0.534 -0.241 ----- -0.335 -1.318 -1.016 RESID 82 (Y): -1.164 -0.195 ----- 1.438 0.470 -0.097 RESID 83 (E): -3.088 0.037 ----- -0.252 0.117 0.489 RESID 84 (K): -1.089 -0.250 ----- 1.017 0.897 -0.058 RESID 85 (A): -2.502 0.026 ----- -0.218 -0.244 0.363 RESID 86 (K): 1.316 -0.006 ----- 0.389 -0.456 0.267 RESID 87 (R): -1.077 -0.006 ----- -0.408 0.410 -0.138 RESID 88 (D): 1.586 0.010 ----- -0.823 0.479 -0.345 RESID 89 (E): -2.612 -0.764 ----- -0.352 -1.423 -0.274 RESID 90 (P): ----- -0.174 ----- 0.464 -0.519 ----- DATA CS_STAT_INFO N RMS: 2.303 ppm Count: 83 Average Difference: 1.007 +/- 2.084 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 91 Average Difference: 0.067 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.965 ppm Count: 88 Average Difference: -0.199 +/- 0.950 ppm DATA CS_STAT_INFO CB RMS: 1.135 ppm Count: 85 Average Difference: 0.159 +/- 1.130 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 83 Average Difference: -0.197 +/- 0.527 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.156 4.156 4.483 -0.327 RESID 2 (A): CA 51.703 51.703 51.884 -0.181 RESID 2 (A): CB 19.641 19.641 19.031 0.610 RESID 3 (S): N 115.850 115.850 117.483 -1.633 RESID 3 (S): HA 4.696 4.696 4.459 0.237 RESID 3 (S): CA 57.756 57.756 58.365 -0.609 RESID 3 (S): CB 64.325 64.325 64.769 -0.444 RESID 3 (S): H 8.757 8.757 8.551 0.206 RESID 4 (T): N 118.590 118.590 123.636 -5.046 RESID 4 (T): HA 4.213 4.213 4.375 -0.162 RESID 4 (T): CA 64.714 64.714 64.662 0.052 RESID 4 (T): CB 68.864 68.864 69.150 -0.286 RESID 4 (T): H 8.854 8.854 8.782 0.072 RESID 5 (R): N 122.240 122.240 122.028 0.212 RESID 5 (R): HA 3.969 3.969 4.228 -0.259 RESID 5 (R): CA 59.259 59.259 59.666 -0.407 RESID 5 (R): CB 30.271 30.271 30.029 0.242 RESID 5 (R): H 8.535 8.535 8.013 0.522 RESID 6 (C): N 118.400 118.400 116.943 1.457 RESID 6 (C): HA 4.247 4.247 4.180 0.067 RESID 6 (C): CA 61.224 61.224 63.593 -2.369 RESID 6 (C): CB 27.203 27.203 27.800 -0.597 RESID 6 (C): H 8.174 8.174 8.070 0.104 RESID 7 (K): N 123.084 123.084 120.429 2.655 RESID 7 (K): HA 4.068 4.068 4.087 -0.019 RESID 7 (K): CA 59.684 59.684 59.414 0.270 RESID 7 (K): CB 32.837 32.837 32.445 0.392 RESID 7 (K): H 8.395 8.395 7.409 0.986 RESID 8 (L): N 120.110 120.110 120.009 0.101 RESID 8 (L): HA 3.974 3.974 4.157 -0.183 RESID 8 (L): CA 58.238 58.238 57.802 0.436 RESID 8 (L): CB 41.454 41.454 41.978 -0.524 RESID 8 (L): H 8.546 8.546 8.246 0.300 RESID 9 (A): N 118.910 118.910 120.179 -1.269 RESID 9 (A): HA 3.876 3.876 4.050 -0.174 RESID 9 (A): CA 55.636 55.636 55.029 0.608 RESID 9 (A): CB 18.575 18.575 18.343 0.232 RESID 9 (A): H 8.076 8.076 7.897 0.179 RESID 10 (R): N 116.760 116.760 117.832 -1.072 RESID 10 (R): HA 3.952 3.952 4.074 -0.122 RESID 10 (R): CA 58.710 58.710 59.048 -0.338 RESID 10 (R): CB 29.724 29.724 30.004 -0.280 RESID 10 (R): H 7.556 7.556 7.651 -0.095 RESID 11 (Y): N 117.102 117.102 119.072 -1.970 RESID 11 (Y): HA 4.347 4.347 4.260 0.087 RESID 11 (Y): CA 61.698 61.698 61.493 0.205 RESID 11 (Y): CB 38.308 38.308 37.978 0.330 RESID 11 (Y): H 7.510 7.510 7.353 0.157 RESID 12 (L): N 116.791 116.791 117.668 -0.877 RESID 12 (L): HA 3.897 3.897 3.948 -0.051 RESID 12 (L): CA 57.576 57.576 57.534 0.042 RESID 12 (L): CB 40.946 40.946 41.999 -1.053 RESID 12 (L): H 7.893 7.893 7.567 0.326 RESID 13 (E): N 117.866 117.866 117.751 0.115 RESID 13 (E): HA 3.248 3.248 4.022 -0.774 RESID 13 (E): CA 57.666 57.666 58.300 -0.634 RESID 13 (E): CB 28.253 28.253 29.748 -1.495 RESID 13 (E): H 7.975 7.975 7.664 0.311 RESID 14 (D): N 116.190 116.190 117.277 -1.087 RESID 14 (D): HA 4.637 4.637 4.398 0.239 RESID 14 (D): CA 54.135 54.135 54.996 -0.861 RESID 14 (D): CB 38.654 38.654 40.790 -2.136 RESID 14 (D): H 7.293 7.293 7.916 -0.623 RESID 15 (L): N 119.530 119.530 119.059 0.471 RESID 15 (L): HA 4.309 4.309 4.337 -0.028 RESID 15 (L): CA 54.689 54.689 54.014 0.675 RESID 15 (L): CB 41.930 41.930 42.703 -0.773 RESID 15 (L): H 7.301 7.301 7.092 0.209 RESID 16 (E): N 121.840 121.840 119.664 2.176 RESID 16 (E): HA 4.516 4.516 4.209 0.307 RESID 16 (E): CA 55.806 55.806 56.311 -0.505 RESID 16 (E): CB 29.232 29.232 30.453 -1.221 RESID 16 (E): H 8.837 8.837 8.344 0.493 RESID 17 (D): N 122.070 122.070 121.886 0.184 RESID 17 (D): HA 4.349 4.349 4.302 0.047 RESID 17 (D): CA 58.768 58.768 57.857 0.911 RESID 17 (D): CB 40.358 40.358 40.807 -0.449 RESID 17 (D): H 8.951 8.951 8.680 0.271 RESID 18 (V): N 118.150 118.150 116.132 2.018 RESID 18 (V): HA 3.859 3.859 3.920 -0.061 RESID 18 (V): CA 65.986 65.986 65.471 0.516 RESID 18 (V): CB 31.543 31.543 31.412 0.131 RESID 18 (V): H 8.613 8.613 7.685 0.928 RESID 19 (D): N 120.600 120.600 119.411 1.189 RESID 19 (D): HA 4.706 4.706 4.542 0.164 RESID 19 (D): CA 56.820 56.820 56.759 0.061 RESID 19 (D): CB 41.858 41.858 40.511 1.347 RESID 19 (D): H 7.358 7.358 8.117 -0.759 RESID 20 (L): N 123.020 123.020 121.376 1.644 RESID 20 (L): HA 4.147 4.147 4.066 0.081 RESID 20 (L): CA 58.115 58.115 57.811 0.304 RESID 20 (L): CB 40.919 40.919 41.843 -0.924 RESID 20 (L): H 8.635 8.635 8.204 0.431 RESID 21 (K): N 119.120 119.120 118.841 0.279 RESID 21 (K): HA 4.032 4.032 3.996 0.036 RESID 21 (K): CA 60.340 60.340 60.201 0.139 RESID 21 (K): CB 32.291 32.291 32.209 0.082 RESID 21 (K): H 7.914 7.914 7.694 0.220 RESID 22 (K): N 118.660 118.660 119.737 -1.077 RESID 22 (K): HA 4.180 4.180 4.068 0.112 RESID 22 (K): CA 60.179 60.179 58.855 1.324 RESID 22 (K): CB 33.615 33.615 32.033 1.582 RESID 22 (K): H 7.715 7.715 7.570 0.145 RESID 23 (F): N 123.360 123.360 121.651 1.709 RESID 23 (F): HA 3.971 3.971 4.424 -0.453 RESID 23 (F): CA 61.390 61.390 61.589 -0.199 RESID 23 (F): CB 40.453 40.453 39.363 1.090 RESID 23 (F): H 9.148 9.148 8.249 0.899 RESID 24 (K): N 117.660 117.660 119.513 -1.853 RESID 24 (K): HA 3.775 3.775 4.048 -0.273 RESID 24 (K): CA 61.215 61.215 59.691 1.524 RESID 24 (K): CB 33.307 33.307 32.400 0.907 RESID 24 (K): H 8.750 8.750 7.715 1.035 RESID 25 (M): N 118.140 118.140 120.004 -1.864 RESID 25 (M): HA 3.955 3.955 4.045 -0.090 RESID 25 (M): CA 59.261 59.261 58.933 0.328 RESID 25 (M): CB 32.276 32.276 32.539 -0.263 RESID 25 (M): H 8.005 8.005 7.908 0.097 RESID 26 (H): N 114.610 114.610 118.062 -3.452 RESID 26 (H): HA 4.321 4.321 4.563 -0.242 RESID 26 (H): CA 59.208 59.208 59.387 -0.179 RESID 26 (H): CB 29.572 29.572 29.823 -0.251 RESID 26 (H): H 7.779 7.779 7.976 -0.197 RESID 27 (L): N 119.460 119.460 118.809 0.651 RESID 27 (L): HA 4.001 4.001 4.107 -0.106 RESID 27 (L): CA 57.746 57.746 57.174 0.572 RESID 27 (L): CB 42.906 42.906 42.024 0.882 RESID 27 (L): H 7.954 7.954 7.855 0.099 RESID 28 (E): N 116.810 116.810 118.924 -2.114 RESID 28 (E): HA 4.303 4.303 4.129 0.174 RESID 28 (E): CA 57.240 57.240 58.583 -1.343 RESID 28 (E): CB 28.501 28.501 30.022 -1.521 RESID 28 (E): H 7.870 7.870 8.009 -0.139 RESID 29 (D): N 116.732 116.732 119.626 -2.894 RESID 29 (D): HA 4.868 4.868 4.699 0.169 RESID 29 (D): CA 52.127 52.127 52.225 -0.098 RESID 29 (D): CB 38.930 38.930 38.975 -0.045 RESID 29 (D): H 7.548 7.548 7.796 -0.248 RESID 30 (Y): N 125.460 125.460 122.726 2.734 RESID 30 (Y): HA 4.334 4.334 4.360 -0.026 RESID 30 (Y): CA 58.750 58.750 56.817 1.933 RESID 30 (Y): CB 39.049 39.049 39.050 -0.001 RESID 30 (Y): H 6.837 6.837 7.439 -0.602 RESID 32 (P): HA 4.533 4.533 4.624 -0.091 RESID 32 (P): CA 63.322 63.322 62.889 0.433 RESID 32 (P): CB 31.329 31.329 32.518 -1.189 RESID 33 (Q): N 120.060 120.060 121.381 -1.321 RESID 33 (Q): HA 4.287 4.287 4.267 0.020 RESID 33 (Q): CA 56.012 56.012 57.328 -1.315 RESID 33 (Q): CB 29.730 29.730 29.132 0.598 RESID 33 (Q): H 8.453 8.453 8.858 -0.405 RESID 34 (K): N 121.020 121.020 115.959 5.061 RESID 34 (K): HA 4.127 4.127 4.502 -0.375 RESID 34 (K): CA 57.248 57.248 56.368 0.880 RESID 34 (K): CB 31.837 31.837 33.299 -1.462 RESID 34 (K): H 8.376 8.376 8.288 0.088 RESID 35 (G): N 110.370 110.370 109.178 1.192 RESID 35 (G): CA 45.999 45.999 45.015 0.984 RESID 35 (G): H 8.630 8.630 8.835 -0.205 RESID 36 (C): N 117.850 117.850 118.839 -0.989 RESID 36 (C): HA 4.684 4.684 4.698 -0.014 RESID 36 (C): CA 58.492 58.492 58.494 -0.002 RESID 36 (C): CB 29.919 29.919 28.716 1.202 RESID 36 (C): H 7.855 7.855 8.258 -0.403 RESID 37 (I): N 125.540 125.540 128.120 -2.580 RESID 37 (I): HA 4.604 4.604 4.238 0.366 RESID 37 (I): CA 58.243 58.243 59.707 -1.464 RESID 37 (I): CB 39.328 39.328 38.361 0.967 RESID 37 (I): H 9.362 9.362 8.417 0.945 RESID 38 (P): HA 4.350 4.350 4.500 -0.150 RESID 38 (P): CA 62.245 62.245 62.565 -0.320 RESID 38 (P): CB 32.460 32.460 32.217 0.243 RESID 39 (L): N 120.950 120.950 125.032 -4.082 RESID 39 (L): HA 3.890 3.890 4.469 -0.579 RESID 39 (L): CA 52.353 52.353 52.263 0.090 RESID 39 (L): CB 41.378 41.378 41.920 -0.543 RESID 39 (L): H 7.503 7.503 8.159 -0.656 RESID 40 (P): HA 4.350 4.350 4.442 -0.092 RESID 40 (P): CA 62.301 62.301 62.500 -0.199 RESID 40 (P): CB 32.248 32.248 32.540 -0.292 RESID 41 (R): N 127.030 127.030 123.671 3.359 RESID 41 (R): HA 3.828 3.828 4.136 -0.308 RESID 41 (R): CA 60.704 60.704 59.095 1.609 RESID 41 (R): CB 30.281 30.281 29.778 0.503 RESID 41 (R): H 8.997 8.997 8.635 0.362 RESID 42 (G): N 106.770 106.770 106.242 0.528 RESID 42 (G): CA 47.505 47.505 46.643 0.862 RESID 42 (G): H 8.820 8.820 8.766 0.054 RESID 43 (Q): N 118.070 118.070 120.446 -2.376 RESID 43 (Q): HA 4.014 4.014 4.190 -0.176 RESID 43 (Q): CA 58.697 58.697 58.540 0.157 RESID 43 (Q): CB 29.820 29.820 28.338 1.482 RESID 43 (Q): H 7.724 7.724 7.651 0.073 RESID 44 (T): N 115.670 115.670 113.511 2.159 RESID 44 (T): HA 4.220 4.220 4.055 0.165 RESID 44 (T): CA 67.781 67.781 65.858 1.923 RESID 44 (T): CB 67.781 67.781 68.438 -0.657 RESID 44 (T): H 7.641 7.641 7.523 0.118 RESID 45 (E): N 119.340 119.340 119.856 -0.516 RESID 45 (E): HA 3.750 3.750 4.147 -0.397 RESID 45 (E): CA 59.829 59.829 58.476 1.353 RESID 45 (E): CB 29.325 29.325 29.243 0.082 RESID 45 (E): H 8.412 8.412 8.064 0.348 RESID 46 (K): N 115.700 115.700 117.998 -2.298 RESID 46 (K): HA 4.172 4.172 4.226 -0.054 RESID 46 (K): CA 56.837 56.837 56.594 0.243 RESID 46 (K): CB 33.281 33.281 33.158 0.123 RESID 46 (K): H 7.289 7.289 7.668 -0.379 RESID 47 (A): N 121.880 121.880 123.272 -1.392 RESID 47 (A): HA 4.287 4.287 4.291 -0.004 RESID 47 (A): CA 53.101 53.101 52.498 0.603 RESID 47 (A): CB 19.676 19.676 19.680 -0.004 RESID 47 (A): H 7.072 7.072 7.559 -0.487 RESID 48 (D): N 121.440 121.440 123.728 -2.288 RESID 48 (D): HA 4.663 4.663 4.583 0.080 RESID 48 (D): CA 52.046 52.046 53.868 -1.822 RESID 48 (D): CB 39.703 39.703 42.672 -2.969 RESID 48 (D): H 8.654 8.654 8.410 0.244 RESID 49 (H): N 112.540 112.540 119.311 -6.771 RESID 49 (H): HA 3.972 3.972 4.210 -0.238 RESID 49 (H): CA 60.276 60.276 59.923 0.353 RESID 49 (H): CB 28.741 28.741 29.366 -0.625 RESID 49 (H): H 8.316 8.316 8.622 -0.306 RESID 50 (V): N 117.460 117.460 119.490 -2.030 RESID 50 (V): HA 3.677 3.677 3.756 -0.079 RESID 50 (V): CA 65.823 65.823 66.136 -0.313 RESID 50 (V): CB 31.803 31.803 31.848 -0.045 RESID 50 (V): H 7.610 7.610 8.033 -0.423 RESID 51 (D): N 121.430 121.430 119.443 1.987 RESID 51 (D): HA 4.435 4.435 4.388 0.047 RESID 51 (D): CA 56.592 56.592 57.137 -0.545 RESID 51 (D): CB 39.415 39.415 40.675 -1.260 RESID 51 (D): H 8.490 8.490 8.230 0.260 RESID 52 (L): N 121.030 121.030 120.393 0.637 RESID 52 (L): HA 3.967 3.967 3.977 -0.010 RESID 52 (L): CA 57.677 57.677 58.052 -0.375 RESID 52 (L): CB 41.708 41.708 41.946 -0.238 RESID 52 (L): H 8.649 8.649 8.629 0.020 RESID 53 (A): N 120.440 120.440 119.526 0.914 RESID 53 (A): HA 3.935 3.935 4.044 -0.109 RESID 53 (A): CA 55.598 55.598 55.172 0.426 RESID 53 (A): CB 18.094 18.094 18.260 -0.166 RESID 53 (A): H 7.423 7.423 7.724 -0.301 RESID 54 (T): N 113.210 113.210 116.352 -3.142 RESID 54 (T): HA 3.712 3.712 4.166 -0.454 RESID 54 (T): CA 66.864 66.864 67.284 -0.420 RESID 54 (T): CB 68.868 68.868 68.639 0.229 RESID 54 (T): H 7.683 7.683 7.652 0.031 RESID 55 (L): N 122.800 122.800 122.264 0.536 RESID 55 (L): HA 4.174 4.174 4.153 0.021 RESID 55 (L): CA 58.403 58.403 58.172 0.231 RESID 55 (L): CB 43.038 43.038 41.586 1.452 RESID 55 (L): H 8.314 8.314 8.183 0.131 RESID 56 (M): N 115.790 115.790 118.106 -2.316 RESID 56 (M): HA 3.831 3.831 4.249 -0.418 RESID 56 (M): CA 60.849 60.849 58.023 2.826 RESID 56 (M): CB 34.668 34.668 32.143 2.525 RESID 56 (M): H 8.379 8.379 7.780 0.599 RESID 57 (I): N 120.370 120.370 120.364 0.006 RESID 57 (I): HA 3.437 3.437 3.812 -0.375 RESID 57 (I): CA 64.850 64.850 64.604 0.246 RESID 57 (I): CB 38.352 38.352 38.016 0.336 RESID 57 (I): H 8.007 8.007 7.835 0.172 RESID 58 (D): N 122.569 122.569 119.800 2.769 RESID 58 (D): HA 4.347 4.347 4.460 -0.113 RESID 58 (D): CA 56.662 56.662 57.513 -0.851 RESID 58 (D): CB 37.910 37.910 40.834 -2.924 RESID 58 (D): H 9.271 9.271 8.022 1.249 RESID 59 (F): N 114.340 114.340 118.655 -4.315 RESID 59 (F): HA 4.224 4.224 4.403 -0.179 RESID 59 (F): CA 61.376 61.376 61.188 0.188 RESID 59 (F): CB 40.530 40.530 39.777 0.753 RESID 59 (F): H 8.025 8.025 8.166 -0.141 RESID 60 (N): N 112.830 112.830 115.234 -2.404 RESID 60 (N): HA 4.132 4.132 4.824 -0.692 RESID 60 (N): CA 54.614 54.614 54.096 0.518 RESID 60 (N): CB 42.960 42.960 41.665 1.295 RESID 60 (N): H 7.601 7.601 7.821 -0.220 RESID 61 (G): N 110.840 110.840 107.317 3.523 RESID 61 (G): CA 44.742 44.742 44.438 0.305 RESID 61 (G): H 8.626 8.626 7.258 1.368 RESID 62 (E): N 117.990 117.990 120.915 -2.925 RESID 62 (E): HA 3.932 3.932 3.854 0.078 RESID 62 (E): CA 61.739 61.739 59.118 2.621 RESID 62 (E): CB 30.248 30.248 29.517 0.731 RESID 62 (E): H 8.841 8.841 8.798 0.043 RESID 63 (E): N 118.090 118.090 119.420 -1.330 RESID 63 (E): HA 4.028 4.028 3.786 0.242 RESID 63 (E): CA 60.752 60.752 59.141 1.611 RESID 63 (E): CB 28.324 28.324 29.187 -0.863 RESID 63 (E): H 8.535 8.535 8.357 0.178 RESID 64 (K): N 119.720 119.720 119.774 -0.054 RESID 64 (K): HA 4.082 4.082 4.128 -0.046 RESID 64 (K): CA 59.184 59.184 58.870 0.314 RESID 64 (K): CB 31.758 31.758 32.361 -0.603 RESID 64 (K): H 9.107 9.107 8.174 0.933 RESID 65 (A): N 120.030 120.030 122.077 -2.047 RESID 65 (A): HA 3.918 3.918 4.192 -0.274 RESID 65 (A): CA 55.934 55.934 55.240 0.694 RESID 65 (A): CB 19.589 19.589 18.295 1.294 RESID 65 (A): H 8.179 8.179 8.015 0.164 RESID 66 (W): N 116.210 116.210 119.463 -3.253 RESID 66 (W): HA 3.974 3.974 4.323 -0.349 RESID 66 (W): CA 61.302 61.302 59.540 1.762 RESID 66 (W): CB 28.955 28.955 28.458 0.497 RESID 66 (W): H 7.900 7.900 7.764 0.136 RESID 67 (A): N 119.640 119.640 122.251 -2.611 RESID 67 (A): HA 4.031 4.031 4.082 -0.051 RESID 67 (A): CA 55.612 55.612 55.074 0.538 RESID 67 (A): CB 18.106 18.106 18.170 -0.064 RESID 67 (A): H 7.754 7.754 7.633 0.121 RESID 68 (M): N 118.260 118.260 117.894 0.366 RESID 68 (M): HA 4.262 4.262 4.286 -0.024 RESID 68 (M): CA 58.647 58.647 59.093 -0.446 RESID 68 (M): CB 34.369 34.369 32.858 1.512 RESID 68 (M): H 8.500 8.500 8.228 0.272 RESID 69 (A): N 120.358 120.358 122.920 -2.562 RESID 69 (A): HA 3.573 3.573 4.228 -0.655 RESID 69 (A): CA 55.629 55.629 55.337 0.292 RESID 69 (A): CB 17.713 17.713 18.104 -0.391 RESID 69 (A): H 7.922 7.922 8.551 -0.629 RESID 70 (V): N 114.916 114.916 117.464 -2.548 RESID 70 (V): HA 3.403 3.403 3.397 0.006 RESID 70 (V): CA 67.934 67.934 66.050 1.884 RESID 70 (V): CB 32.288 32.288 31.462 0.826 RESID 70 (V): H 8.202 8.202 7.807 0.395 RESID 71 (W): N 118.400 118.400 121.765 -3.365 RESID 71 (W): HA 4.137 4.137 4.282 -0.145 RESID 71 (W): CA 62.262 62.262 61.579 0.683 RESID 71 (W): CB 29.242 29.242 29.878 -0.636 RESID 71 (W): H 7.806 7.806 7.992 -0.186 RESID 72 (I): N 119.430 119.430 119.285 0.145 RESID 72 (I): HA 3.122 3.122 3.675 -0.553 RESID 72 (I): CA 65.863 65.863 65.106 0.757 RESID 72 (I): CB 36.670 36.670 38.070 -1.400 RESID 72 (I): H 8.654 8.654 8.438 0.216 RESID 73 (F): N 118.760 118.760 119.606 -0.846 RESID 73 (F): HA 4.514 4.514 4.082 0.432 RESID 73 (F): CA 59.154 59.154 60.255 -1.101 RESID 73 (F): CB 37.321 37.321 37.946 -0.625 RESID 73 (F): H 9.015 9.015 7.766 1.249 RESID 74 (A): N 118.190 118.190 119.355 -1.165 RESID 74 (A): HA 3.661 3.661 3.968 -0.307 RESID 74 (A): CA 55.162 55.162 54.358 0.804 RESID 74 (A): CB 17.151 17.151 17.981 -0.830 RESID 74 (A): H 7.363 7.363 7.601 -0.238 RESID 75 (A): N 122.920 122.920 122.887 0.033 RESID 75 (A): HA 3.735 3.735 3.876 -0.141 RESID 75 (A): CA 54.626 54.626 54.338 0.288 RESID 75 (A): CB 17.577 17.577 18.335 -0.759 RESID 75 (A): H 7.640 7.640 7.172 0.468 RESID 76 (I): N 108.850 108.850 111.682 -2.832 RESID 76 (I): HA 4.496 4.496 4.133 0.363 RESID 76 (I): CA 60.678 60.678 60.622 0.056 RESID 76 (I): CB 37.392 37.392 36.800 0.592 RESID 76 (I): H 7.901 7.901 7.334 0.567 RESID 77 (N): N 116.232 116.232 118.720 -2.488 RESID 77 (N): HA 4.258 4.258 4.359 -0.101 RESID 77 (N): CA 55.070 55.070 54.267 0.803 RESID 77 (N): CB 36.918 36.918 37.239 -0.321 RESID 77 (N): H 7.865 7.865 7.606 0.259 RESID 78 (R): N 118.810 118.810 120.784 -1.974 RESID 78 (R): HA 4.968 4.968 4.416 0.552 RESID 78 (R): CA 50.923 50.923 55.377 -4.454 RESID 78 (R): CB 26.617 26.617 30.956 -4.339 RESID 78 (R): H 8.325 8.325 8.107 0.218 RESID 79 (R): N 122.270 122.270 121.715 0.555 RESID 79 (R): HA 3.911 3.911 4.055 -0.144 RESID 79 (R): CA 59.194 59.194 59.121 0.073 RESID 79 (R): CB 29.558 29.558 29.090 0.468 RESID 79 (R): H 8.171 8.171 8.539 -0.368 RESID 80 (D): N 117.180 117.180 119.068 -1.888 RESID 80 (D): HA 3.859 3.859 4.484 -0.625 RESID 80 (D): CA 56.165 56.165 56.869 -0.704 RESID 80 (D): CB 38.372 38.372 40.737 -2.365 RESID 80 (D): H 9.124 9.124 8.555 0.569 RESID 81 (L): N 120.540 120.540 120.732 -0.192 RESID 81 (L): HA 3.839 3.839 4.053 -0.214 RESID 81 (L): CA 56.763 56.763 57.114 -0.351 RESID 81 (L): CB 40.289 40.289 41.766 -1.477 RESID 81 (L): H 7.267 7.267 7.912 -0.645 RESID 82 (Y): N 119.140 119.140 119.626 -0.486 RESID 82 (Y): HA 4.159 4.159 4.238 -0.079 RESID 82 (Y): CA 62.239 62.239 61.017 1.222 RESID 82 (Y): CB 38.691 38.691 38.106 0.585 RESID 82 (Y): H 8.041 8.041 8.937 -0.896 RESID 83 (E): N 115.620 115.620 119.471 -3.851 RESID 83 (E): HA 3.696 3.696 3.510 0.186 RESID 83 (E): CA 59.080 59.080 59.388 -0.308 RESID 83 (E): CB 29.137 29.137 29.220 -0.083 RESID 83 (E): H 8.194 8.194 7.884 0.310 RESID 84 (K): N 118.080 118.080 118.437 -0.357 RESID 84 (K): HA 3.917 3.917 4.075 -0.159 RESID 84 (K): CA 59.764 59.764 58.831 0.933 RESID 84 (K): CB 33.374 33.374 32.501 0.873 RESID 84 (K): H 7.446 7.446 7.421 0.025 RESID 85 (A): N 120.470 120.470 122.332 -1.862 RESID 85 (A): HA 4.123 4.123 3.892 0.231 RESID 85 (A): CA 55.110 55.110 54.972 0.138 RESID 85 (A): CB 18.382 18.382 18.166 0.215 RESID 85 (A): H 8.651 8.651 8.146 0.505 RESID 86 (K): N 117.610 117.610 117.882 -0.272 RESID 86 (K): HA 4.010 4.010 3.932 0.078 RESID 86 (K): CA 59.169 59.169 58.571 0.598 RESID 86 (K): CB 31.791 31.791 32.414 -0.623 RESID 86 (K): H 8.059 8.059 7.919 0.140 RESID 87 (R): N 116.900 116.900 117.676 -0.776 RESID 87 (R): HA 4.165 4.165 4.137 0.028 RESID 87 (R): CA 57.700 57.700 57.909 -0.209 RESID 87 (R): CB 30.316 30.316 30.111 0.205 RESID 87 (R): H 7.196 7.196 7.537 -0.341 RESID 88 (D): N 119.290 119.290 117.764 1.526 RESID 88 (D): HA 4.694 4.694 4.586 0.108 RESID 88 (D): CA 53.669 53.669 54.203 -0.534 RESID 88 (D): CB 42.419 42.419 41.608 0.811 RESID 88 (D): H 7.507 7.507 7.392 0.115 RESID 89 (E): N 119.970 119.970 121.460 -1.490 RESID 89 (E): HA 3.404 3.404 3.938 -0.534 RESID 89 (E): CA 54.435 54.435 54.641 -0.205 RESID 89 (E): CB 28.221 28.221 29.843 -1.622 RESID 89 (E): H 7.337 7.337 7.362 -0.025 RESID 90 (P): HA 4.206 4.206 4.469 -0.263 RESID 90 (P): CA 63.256 63.256 63.108 0.148 RESID 90 (P): CB 31.793 31.793 32.346 -0.553 N HA C CA CB H RESID 3 (S): -1.633 0.237 ----- -0.609 -0.444 0.206 RESID 4 (T): -5.046 -0.162 ----- 0.052 -0.286 0.072 RESID 5 (R): 0.212 -0.259 ----- -0.407 0.242 0.522 RESID 6 (C): 1.457 0.067 ----- -2.369 -0.597 0.104 RESID 7 (K): 2.655 -0.019 ----- 0.270 0.392 0.986 RESID 8 (L): 0.101 -0.183 ----- 0.436 -0.524 0.300 RESID 9 (A): -1.269 -0.174 ----- 0.608 0.232 0.179 RESID 10 (R): -1.072 -0.122 ----- -0.338 -0.280 -0.095 RESID 11 (Y): -1.970 0.087 ----- 0.205 0.330 0.157 RESID 12 (L): -0.877 -0.051 ----- 0.042 -1.053 0.326 RESID 13 (E): 0.115 -0.774 ----- -0.634 -1.495 0.311 RESID 14 (D): -1.087 0.239 ----- -0.861 -2.136 -0.623 RESID 15 (L): 0.471 -0.028 ----- 0.675 -0.773 0.209 RESID 16 (E): 2.176 0.307 ----- -0.505 -1.221 0.493 RESID 17 (D): 0.184 0.047 ----- 0.911 -0.449 0.271 RESID 18 (V): 2.018 -0.061 ----- 0.516 0.131 0.928 RESID 19 (D): 1.189 0.164 ----- 0.061 1.347 -0.759 RESID 20 (L): 1.644 0.081 ----- 0.304 -0.924 0.431 RESID 21 (K): 0.279 0.036 ----- 0.139 0.082 0.220 RESID 22 (K): -1.077 0.112 ----- 1.324 1.582 0.145 RESID 23 (F): 1.709 -0.453 ----- -0.199 1.090 0.899 RESID 24 (K): -1.853 -0.273 ----- 1.524 0.907 1.035 RESID 25 (M): -1.864 -0.090 ----- 0.328 -0.263 0.097 RESID 26 (H): -3.452 -0.242 ----- -0.179 -0.251 -0.197 RESID 27 (L): 0.651 -0.106 ----- 0.572 0.882 0.099 RESID 28 (E): -2.114 0.174 ----- -1.343 -1.521 -0.139 RESID 29 (D): -2.894 0.169 ----- -0.098 -0.045 -0.248 RESID 30 (Y): 2.734 -0.026 ----- 1.933 -0.001 -0.602 RESID 32 (P): ----- -0.091 ----- 0.433 -1.189 ----- RESID 33 (Q): -1.321 0.020 ----- -1.315 0.598 -0.405 RESID 34 (K): 5.061 -0.375 ----- 0.880 -1.462 0.088 RESID 35 (G): 1.192 ----- ----- 0.984 ----- -0.205 RESID 36 (C): -0.989 -0.014 ----- -0.002 1.202 -0.403 RESID 37 (I): -2.580 0.366 ----- -1.464 0.967 0.945 RESID 38 (P): ----- -0.150 ----- -0.320 0.243 ----- RESID 39 (L): -4.082 -0.579 ----- 0.090 -0.543 -0.656 RESID 40 (P): ----- -0.092 ----- -0.199 -0.292 ----- RESID 41 (R): 3.359 -0.308 ----- 1.609 0.503 0.362 RESID 42 (G): 0.528 ----- ----- 0.862 ----- 0.054 RESID 43 (Q): -2.376 -0.176 ----- 0.157 1.482 0.073 RESID 44 (T): 2.159 0.165 ----- 1.923 -0.657 0.118 RESID 45 (E): -0.516 -0.397 ----- 1.353 0.082 0.348 RESID 46 (K): -2.298 -0.054 ----- 0.243 0.123 -0.379 RESID 47 (A): -1.392 -0.004 ----- 0.603 -0.004 -0.487 RESID 48 (D): -2.288 0.080 ----- -1.822 -2.969 0.244 RESID 49 (H): -6.771 -0.238 ----- 0.353 -0.625 -0.306 RESID 50 (V): -2.030 -0.079 ----- -0.313 -0.045 -0.423 RESID 51 (D): 1.987 0.047 ----- -0.545 -1.260 0.260 RESID 52 (L): 0.637 -0.010 ----- -0.375 -0.238 0.020 RESID 53 (A): 0.914 -0.109 ----- 0.426 -0.166 -0.301 RESID 54 (T): -3.142 -0.454 ----- -0.420 0.229 0.031 RESID 55 (L): 0.536 0.021 ----- 0.231 1.452 0.131 RESID 56 (M): -2.316 -0.418 ----- 2.826 2.525 0.599 RESID 57 (I): 0.006 -0.375 ----- 0.246 0.336 0.172 RESID 58 (D): 2.769 -0.113 ----- -0.851 -2.924 1.249 RESID 59 (F): -4.315 -0.179 ----- 0.188 0.753 -0.141 RESID 60 (N): -2.404 -0.692 ----- 0.518 1.295 -0.220 RESID 61 (G): 3.523 ----- ----- 0.305 ----- 1.368 RESID 62 (E): -2.925 0.078 ----- 2.621 0.731 0.043 RESID 63 (E): -1.330 0.242 ----- 1.611 -0.863 0.178 RESID 64 (K): -0.054 -0.046 ----- 0.314 -0.603 0.933 RESID 65 (A): -2.047 -0.274 ----- 0.694 1.294 0.164 RESID 66 (W): -3.253 -0.349 ----- 1.762 0.497 0.136 RESID 67 (A): -2.611 -0.051 ----- 0.538 -0.064 0.121 RESID 68 (M): 0.366 -0.024 ----- -0.446 1.512 0.272 RESID 69 (A): -2.562 -0.655 ----- 0.292 -0.391 -0.629 RESID 70 (V): -2.548 0.006 ----- 1.884 0.826 0.395 RESID 71 (W): -3.365 -0.145 ----- 0.683 -0.636 -0.186 RESID 72 (I): 0.145 -0.553 ----- 0.757 -1.400 0.216 RESID 73 (F): -0.846 0.432 ----- -1.101 -0.625 1.249 RESID 74 (A): -1.165 -0.307 ----- 0.804 -0.830 -0.238 RESID 75 (A): 0.033 -0.141 ----- 0.288 -0.759 0.468 RESID 76 (I): -2.832 0.363 ----- 0.056 0.592 0.567 RESID 77 (N): -2.488 -0.101 ----- 0.803 -0.321 0.259 RESID 78 (R): -1.974 0.552 ----- -4.454 -4.339 0.218 RESID 79 (R): 0.555 -0.144 ----- 0.073 0.468 -0.368 RESID 80 (D): -1.888 -0.625 ----- -0.704 -2.365 0.569 RESID 81 (L): -0.192 -0.214 ----- -0.351 -1.477 -0.645 RESID 82 (Y): -0.486 -0.079 ----- 1.222 0.585 -0.896 RESID 83 (E): -3.851 0.186 ----- -0.308 -0.083 0.310 RESID 84 (K): -0.357 -0.159 ----- 0.933 0.873 0.025 RESID 85 (A): -1.862 0.231 ----- 0.138 0.215 0.505 RESID 86 (K): -0.272 0.078 ----- 0.598 -0.623 0.140 RESID 87 (R): -0.776 0.028 ----- -0.209 0.205 -0.341 RESID 88 (D): 1.526 0.108 ----- -0.534 0.811 0.115 RESID 89 (E): -1.490 -0.534 ----- -0.205 -1.622 -0.025 RESID 90 (P): ----- -0.263 ----- 0.148 -0.553 ----- DATA CS_STAT_INFO N RMS: 2.223 ppm Count: 83 Average Difference: 0.763 +/- 2.101 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 91 Average Difference: 0.084 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.031 ppm Count: 88 Average Difference: -0.190 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.114 ppm Count: 85 Average Difference: 0.164 +/- 1.108 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 83 Average Difference: -0.133 +/- 0.467 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.156 4.156 4.615 -0.459 RESID 2 (A): CA 51.703 51.703 51.778 -0.075 RESID 2 (A): CB 19.641 19.641 19.982 -0.341 RESID 3 (S): N 115.850 115.850 117.634 -1.784 RESID 3 (S): HA 4.696 4.696 4.507 0.189 RESID 3 (S): CA 57.756 57.756 58.099 -0.343 RESID 3 (S): CB 64.325 64.325 64.405 -0.080 RESID 3 (S): H 8.757 8.757 8.309 0.448 RESID 4 (T): N 118.590 118.590 123.168 -4.578 RESID 4 (T): HA 4.213 4.213 4.259 -0.046 RESID 4 (T): CA 64.714 64.714 64.155 0.559 RESID 4 (T): CB 68.864 68.864 69.094 -0.230 RESID 4 (T): H 8.854 8.854 8.783 0.071 RESID 5 (R): N 122.240 122.240 123.007 -0.767 RESID 5 (R): HA 3.969 3.969 4.123 -0.154 RESID 5 (R): CA 59.259 59.259 60.021 -0.762 RESID 5 (R): CB 30.271 30.271 30.159 0.112 RESID 5 (R): H 8.535 8.535 8.017 0.518 RESID 6 (C): N 118.400 118.400 115.197 3.203 RESID 6 (C): HA 4.247 4.247 4.354 -0.107 RESID 6 (C): CA 61.224 61.224 61.242 -0.019 RESID 6 (C): CB 27.203 27.203 26.401 0.802 RESID 6 (C): H 8.174 8.174 8.532 -0.358 RESID 7 (K): N 123.084 123.084 122.173 0.911 RESID 7 (K): HA 4.068 4.068 4.164 -0.096 RESID 7 (K): CA 59.684 59.684 59.106 0.577 RESID 7 (K): CB 32.837 32.837 32.256 0.581 RESID 7 (K): H 8.395 8.395 7.315 1.080 RESID 8 (L): N 120.110 120.110 119.606 0.504 RESID 8 (L): HA 3.974 3.974 4.204 -0.230 RESID 8 (L): CA 58.238 58.238 57.922 0.316 RESID 8 (L): CB 41.454 41.454 41.986 -0.532 RESID 8 (L): H 8.546 8.546 8.409 0.137 RESID 9 (A): N 118.910 118.910 121.046 -2.136 RESID 9 (A): HA 3.876 3.876 4.018 -0.142 RESID 9 (A): CA 55.636 55.636 55.099 0.538 RESID 9 (A): CB 18.575 18.575 18.301 0.274 RESID 9 (A): H 8.076 8.076 7.689 0.387 RESID 10 (R): N 116.760 116.760 118.720 -1.960 RESID 10 (R): HA 3.952 3.952 3.925 0.027 RESID 10 (R): CA 58.710 58.710 59.632 -0.922 RESID 10 (R): CB 29.724 29.724 30.135 -0.411 RESID 10 (R): H 7.556 7.556 7.740 -0.184 RESID 11 (Y): N 117.102 117.102 117.867 -0.765 RESID 11 (Y): HA 4.347 4.347 4.206 0.141 RESID 11 (Y): CA 61.698 61.698 61.436 0.262 RESID 11 (Y): CB 38.308 38.308 38.415 -0.107 RESID 11 (Y): H 7.510 7.510 7.340 0.170 RESID 12 (L): N 116.791 116.791 117.115 -0.324 RESID 12 (L): HA 3.897 3.897 3.862 0.035 RESID 12 (L): CA 57.576 57.576 57.230 0.346 RESID 12 (L): CB 40.946 40.946 41.287 -0.341 RESID 12 (L): H 7.893 7.893 7.478 0.415 RESID 13 (E): N 117.866 117.866 117.231 0.635 RESID 13 (E): HA 3.248 3.248 4.067 -0.819 RESID 13 (E): CA 57.666 57.666 57.874 -0.208 RESID 13 (E): CB 28.253 28.253 29.290 -1.037 RESID 13 (E): H 7.975 7.975 8.035 -0.060 RESID 14 (D): N 116.190 116.190 117.209 -1.019 RESID 14 (D): HA 4.637 4.637 4.453 0.184 RESID 14 (D): CA 54.135 54.135 54.817 -0.682 RESID 14 (D): CB 38.654 38.654 40.878 -2.224 RESID 14 (D): H 7.293 7.293 7.750 -0.457 RESID 15 (L): N 119.530 119.530 118.527 1.003 RESID 15 (L): HA 4.309 4.309 4.407 -0.098 RESID 15 (L): CA 54.689 54.689 53.593 1.096 RESID 15 (L): CB 41.930 41.930 42.914 -0.984 RESID 15 (L): H 7.301 7.301 7.147 0.154 RESID 16 (E): N 121.840 121.840 120.585 1.255 RESID 16 (E): HA 4.516 4.516 4.079 0.437 RESID 16 (E): CA 55.806 55.806 56.312 -0.506 RESID 16 (E): CB 29.232 29.232 31.103 -1.871 RESID 16 (E): H 8.837 8.837 8.340 0.497 RESID 17 (D): N 122.070 122.070 122.900 -0.830 RESID 17 (D): HA 4.349 4.349 4.339 0.010 RESID 17 (D): CA 58.768 58.768 57.816 0.952 RESID 17 (D): CB 40.358 40.358 40.360 -0.002 RESID 17 (D): H 8.951 8.951 8.714 0.237 RESID 18 (V): N 118.150 118.150 119.438 -1.288 RESID 18 (V): HA 3.859 3.859 3.848 0.011 RESID 18 (V): CA 65.986 65.986 65.781 0.205 RESID 18 (V): CB 31.543 31.543 31.518 0.025 RESID 18 (V): H 8.613 8.613 7.903 0.710 RESID 19 (D): N 120.600 120.600 119.398 1.202 RESID 19 (D): HA 4.706 4.706 4.430 0.276 RESID 19 (D): CA 56.820 56.820 57.150 -0.330 RESID 19 (D): CB 41.858 41.858 40.128 1.730 RESID 19 (D): H 7.358 7.358 8.208 -0.850 RESID 20 (L): N 123.020 123.020 121.125 1.895 RESID 20 (L): HA 4.147 4.147 4.092 0.055 RESID 20 (L): CA 58.115 58.115 57.607 0.508 RESID 20 (L): CB 40.919 40.919 41.941 -1.022 RESID 20 (L): H 8.635 8.635 8.135 0.500 RESID 21 (K): N 119.120 119.120 119.337 -0.217 RESID 21 (K): HA 4.032 4.032 4.024 0.008 RESID 21 (K): CA 60.340 60.340 59.561 0.779 RESID 21 (K): CB 32.291 32.291 32.151 0.140 RESID 21 (K): H 7.914 7.914 7.541 0.373 RESID 22 (K): N 118.660 118.660 118.117 0.543 RESID 22 (K): HA 4.180 4.180 4.095 0.085 RESID 22 (K): CA 60.179 60.179 58.467 1.712 RESID 22 (K): CB 33.615 33.615 31.845 1.770 RESID 22 (K): H 7.715 7.715 7.433 0.282 RESID 23 (F): N 123.360 123.360 121.081 2.279 RESID 23 (F): HA 3.971 3.971 4.142 -0.171 RESID 23 (F): CA 61.390 61.390 61.313 0.077 RESID 23 (F): CB 40.453 40.453 39.245 1.208 RESID 23 (F): H 9.148 9.148 7.650 1.498 RESID 24 (K): N 117.660 117.660 120.202 -2.542 RESID 24 (K): HA 3.775 3.775 4.101 -0.326 RESID 24 (K): CA 61.215 61.215 59.714 1.501 RESID 24 (K): CB 33.307 33.307 32.488 0.819 RESID 24 (K): H 8.750 8.750 7.725 1.025 RESID 25 (M): N 118.140 118.140 119.016 -0.876 RESID 25 (M): HA 3.955 3.955 4.141 -0.186 RESID 25 (M): CA 59.261 59.261 59.395 -0.134 RESID 25 (M): CB 32.276 32.276 32.749 -0.473 RESID 25 (M): H 8.005 8.005 7.750 0.255 RESID 26 (H): N 114.610 114.610 116.684 -2.074 RESID 26 (H): HA 4.321 4.321 4.366 -0.045 RESID 26 (H): CA 59.208 59.208 58.625 0.583 RESID 26 (H): CB 29.572 29.572 29.410 0.162 RESID 26 (H): H 7.779 7.779 7.902 -0.123 RESID 27 (L): N 119.460 119.460 119.365 0.095 RESID 27 (L): HA 4.001 4.001 4.103 -0.102 RESID 27 (L): CA 57.746 57.746 57.524 0.222 RESID 27 (L): CB 42.906 42.906 42.267 0.639 RESID 27 (L): H 7.954 7.954 7.679 0.275 RESID 28 (E): N 116.810 116.810 117.328 -0.518 RESID 28 (E): HA 4.303 4.303 4.109 0.194 RESID 28 (E): CA 57.240 57.240 58.794 -1.554 RESID 28 (E): CB 28.501 28.501 29.309 -0.808 RESID 28 (E): H 7.870 7.870 8.168 -0.298 RESID 29 (D): N 116.732 116.732 121.036 -4.304 RESID 29 (D): HA 4.868 4.868 4.623 0.245 RESID 29 (D): CA 52.127 52.127 53.696 -1.569 RESID 29 (D): CB 38.930 38.930 39.158 -0.228 RESID 29 (D): H 7.548 7.548 7.882 -0.334 RESID 30 (Y): N 125.460 125.460 123.161 2.299 RESID 30 (Y): HA 4.334 4.334 4.410 -0.076 RESID 30 (Y): CA 58.750 58.750 56.658 2.092 RESID 30 (Y): CB 39.049 39.049 39.036 0.013 RESID 30 (Y): H 6.837 6.837 7.682 -0.845 RESID 32 (P): HA 4.533 4.533 4.616 -0.083 RESID 32 (P): CA 63.322 63.322 62.823 0.499 RESID 32 (P): CB 31.329 31.329 33.296 -1.967 RESID 33 (Q): N 120.060 120.060 120.880 -0.820 RESID 33 (Q): HA 4.287 4.287 4.358 -0.071 RESID 33 (Q): CA 56.012 56.012 56.209 -0.197 RESID 33 (Q): CB 29.730 29.730 30.043 -0.313 RESID 33 (Q): H 8.453 8.453 8.829 -0.376 RESID 34 (K): N 121.020 121.020 119.354 1.666 RESID 34 (K): HA 4.127 4.127 4.392 -0.265 RESID 34 (K): CA 57.248 57.248 56.304 0.944 RESID 34 (K): CB 31.837 31.837 33.065 -1.228 RESID 34 (K): H 8.376 8.376 7.766 0.610 RESID 35 (G): N 110.370 110.370 112.578 -2.208 RESID 35 (G): CA 45.999 45.999 45.340 0.659 RESID 35 (G): H 8.630 8.630 8.510 0.120 RESID 36 (C): N 117.850 117.850 118.110 -0.260 RESID 36 (C): HA 4.684 4.684 4.279 0.405 RESID 36 (C): CA 58.492 58.492 59.843 -1.351 RESID 36 (C): CB 29.919 29.919 28.421 1.498 RESID 36 (C): H 7.855 7.855 7.915 -0.060 RESID 37 (I): N 125.540 125.540 127.960 -2.420 RESID 37 (I): HA 4.604 4.604 4.338 0.266 RESID 37 (I): CA 58.243 58.243 58.914 -0.672 RESID 37 (I): CB 39.328 39.328 38.940 0.388 RESID 37 (I): H 9.362 9.362 8.160 1.202 RESID 38 (P): HA 4.350 4.350 4.506 -0.156 RESID 38 (P): CA 62.245 62.245 62.208 0.037 RESID 38 (P): CB 32.460 32.460 32.230 0.230 RESID 39 (L): N 120.950 120.950 124.811 -3.861 RESID 39 (L): HA 3.890 3.890 4.387 -0.497 RESID 39 (L): CA 52.353 52.353 52.907 -0.554 RESID 39 (L): CB 41.378 41.378 40.723 0.655 RESID 39 (L): H 7.503 7.503 8.194 -0.691 RESID 40 (P): HA 4.350 4.350 4.444 -0.094 RESID 40 (P): CA 62.301 62.301 62.559 -0.258 RESID 40 (P): CB 32.248 32.248 32.595 -0.347 RESID 41 (R): N 127.030 127.030 125.440 1.590 RESID 41 (R): HA 3.828 3.828 3.991 -0.163 RESID 41 (R): CA 60.704 60.704 59.730 0.974 RESID 41 (R): CB 30.281 30.281 30.205 0.076 RESID 41 (R): H 8.997 8.997 8.794 0.203 RESID 42 (G): N 106.770 106.770 107.193 -0.423 RESID 42 (G): CA 47.505 47.505 46.636 0.869 RESID 42 (G): H 8.820 8.820 8.578 0.242 RESID 43 (Q): N 118.070 118.070 120.410 -2.340 RESID 43 (Q): HA 4.014 4.014 4.200 -0.186 RESID 43 (Q): CA 58.697 58.697 58.828 -0.131 RESID 43 (Q): CB 29.820 29.820 28.267 1.553 RESID 43 (Q): H 7.724 7.724 8.386 -0.662 RESID 44 (T): N 115.670 115.670 117.027 -1.357 RESID 44 (T): HA 4.220 4.220 3.974 0.246 RESID 44 (T): CA 67.781 67.781 67.085 0.696 RESID 44 (T): CB 67.781 67.781 68.712 -0.931 RESID 44 (T): H 7.641 7.641 8.259 -0.618 RESID 45 (E): N 119.340 119.340 120.064 -0.724 RESID 45 (E): HA 3.750 3.750 4.101 -0.351 RESID 45 (E): CA 59.829 59.829 58.563 1.266 RESID 45 (E): CB 29.325 29.325 29.113 0.213 RESID 45 (E): H 8.412 8.412 7.977 0.435 RESID 46 (K): N 115.700 115.700 115.956 -0.256 RESID 46 (K): HA 4.172 4.172 4.190 -0.018 RESID 46 (K): CA 56.837 56.837 56.222 0.615 RESID 46 (K): CB 33.281 33.281 32.453 0.828 RESID 46 (K): H 7.289 7.289 7.719 -0.430 RESID 47 (A): N 121.880 121.880 123.260 -1.380 RESID 47 (A): HA 4.287 4.287 4.215 0.072 RESID 47 (A): CA 53.101 53.101 52.068 1.033 RESID 47 (A): CB 19.676 19.676 19.825 -0.149 RESID 47 (A): H 7.072 7.072 7.339 -0.267 RESID 48 (D): N 121.440 121.440 122.172 -0.732 RESID 48 (D): HA 4.663 4.663 4.374 0.289 RESID 48 (D): CA 52.046 52.046 52.596 -0.550 RESID 48 (D): CB 39.703 39.703 42.620 -2.917 RESID 48 (D): H 8.654 8.654 8.316 0.338 RESID 49 (H): N 112.540 112.540 118.361 -5.821 RESID 49 (H): HA 3.972 3.972 4.339 -0.367 RESID 49 (H): CA 60.276 60.276 59.082 1.194 RESID 49 (H): CB 28.741 28.741 29.844 -1.103 RESID 49 (H): H 8.316 8.316 8.327 -0.011 RESID 50 (V): N 117.460 117.460 119.406 -1.946 RESID 50 (V): HA 3.677 3.677 3.824 -0.147 RESID 50 (V): CA 65.823 65.823 67.081 -1.258 RESID 50 (V): CB 31.803 31.803 31.193 0.610 RESID 50 (V): H 7.610 7.610 7.636 -0.026 RESID 51 (D): N 121.430 121.430 119.177 2.253 RESID 51 (D): HA 4.435 4.435 4.413 0.022 RESID 51 (D): CA 56.592 56.592 57.263 -0.671 RESID 51 (D): CB 39.415 39.415 40.767 -1.352 RESID 51 (D): H 8.490 8.490 8.345 0.145 RESID 52 (L): N 121.030 121.030 121.747 -0.717 RESID 52 (L): HA 3.967 3.967 3.960 0.007 RESID 52 (L): CA 57.677 57.677 58.198 -0.521 RESID 52 (L): CB 41.708 41.708 41.668 0.040 RESID 52 (L): H 8.649 8.649 8.389 0.260 RESID 53 (A): N 120.440 120.440 118.635 1.805 RESID 53 (A): HA 3.935 3.935 4.162 -0.227 RESID 53 (A): CA 55.598 55.598 54.868 0.730 RESID 53 (A): CB 18.094 18.094 18.265 -0.171 RESID 53 (A): H 7.423 7.423 7.701 -0.278 RESID 54 (T): N 113.210 113.210 116.691 -3.481 RESID 54 (T): HA 3.712 3.712 4.129 -0.417 RESID 54 (T): CA 66.864 66.864 67.201 -0.337 RESID 54 (T): CB 68.868 68.868 68.828 0.040 RESID 54 (T): H 7.683 7.683 7.642 0.041 RESID 55 (L): N 122.800 122.800 123.206 -0.406 RESID 55 (L): HA 4.174 4.174 4.242 -0.068 RESID 55 (L): CA 58.403 58.403 58.129 0.274 RESID 55 (L): CB 43.038 43.038 41.870 1.168 RESID 55 (L): H 8.314 8.314 8.255 0.059 RESID 56 (M): N 115.790 115.790 118.422 -2.632 RESID 56 (M): HA 3.831 3.831 4.103 -0.272 RESID 56 (M): CA 60.849 60.849 60.074 0.775 RESID 56 (M): CB 34.668 34.668 32.917 1.751 RESID 56 (M): H 8.379 8.379 7.693 0.686 RESID 57 (I): N 120.370 120.370 120.168 0.202 RESID 57 (I): HA 3.437 3.437 3.776 -0.339 RESID 57 (I): CA 64.850 64.850 64.513 0.337 RESID 57 (I): CB 38.352 38.352 37.927 0.425 RESID 57 (I): H 8.007 8.007 7.986 0.021 RESID 58 (D): N 122.569 122.569 120.124 2.445 RESID 58 (D): HA 4.347 4.347 4.455 -0.108 RESID 58 (D): CA 56.662 56.662 57.515 -0.853 RESID 58 (D): CB 37.910 37.910 40.808 -2.898 RESID 58 (D): H 9.271 9.271 8.112 1.159 RESID 59 (F): N 114.340 114.340 118.765 -4.425 RESID 59 (F): HA 4.224 4.224 4.478 -0.254 RESID 59 (F): CA 61.376 61.376 60.574 0.802 RESID 59 (F): CB 40.530 40.530 39.867 0.663 RESID 59 (F): H 8.025 8.025 8.137 -0.112 RESID 60 (N): N 112.830 112.830 114.835 -2.005 RESID 60 (N): HA 4.132 4.132 4.881 -0.749 RESID 60 (N): CA 54.614 54.614 53.827 0.787 RESID 60 (N): CB 42.960 42.960 40.767 2.193 RESID 60 (N): H 7.601 7.601 7.833 -0.232 RESID 61 (G): N 110.840 110.840 107.951 2.889 RESID 61 (G): CA 44.742 44.742 44.474 0.269 RESID 61 (G): H 8.626 8.626 7.425 1.201 RESID 62 (E): N 117.990 117.990 121.648 -3.658 RESID 62 (E): HA 3.932 3.932 3.763 0.169 RESID 62 (E): CA 61.739 61.739 59.120 2.619 RESID 62 (E): CB 30.248 30.248 29.240 1.008 RESID 62 (E): H 8.841 8.841 8.784 0.057 RESID 63 (E): N 118.090 118.090 119.516 -1.426 RESID 63 (E): HA 4.028 4.028 3.929 0.099 RESID 63 (E): CA 60.752 60.752 59.257 1.495 RESID 63 (E): CB 28.324 28.324 29.158 -0.834 RESID 63 (E): H 8.535 8.535 8.515 0.020 RESID 64 (K): N 119.720 119.720 119.022 0.698 RESID 64 (K): HA 4.082 4.082 4.169 -0.087 RESID 64 (K): CA 59.184 59.184 58.462 0.722 RESID 64 (K): CB 31.758 31.758 32.267 -0.509 RESID 64 (K): H 9.107 9.107 7.989 1.118 RESID 65 (A): N 120.030 120.030 122.482 -2.452 RESID 65 (A): HA 3.918 3.918 4.176 -0.258 RESID 65 (A): CA 55.934 55.934 55.367 0.567 RESID 65 (A): CB 19.589 19.589 18.306 1.283 RESID 65 (A): H 8.179 8.179 8.077 0.102 RESID 66 (W): N 116.210 116.210 119.698 -3.488 RESID 66 (W): HA 3.974 3.974 4.229 -0.255 RESID 66 (W): CA 61.302 61.302 59.730 1.572 RESID 66 (W): CB 28.955 28.955 28.484 0.471 RESID 66 (W): H 7.900 7.900 7.797 0.103 RESID 67 (A): N 119.640 119.640 121.558 -1.918 RESID 67 (A): HA 4.031 4.031 3.961 0.070 RESID 67 (A): CA 55.612 55.612 55.121 0.491 RESID 67 (A): CB 18.106 18.106 18.117 -0.011 RESID 67 (A): H 7.754 7.754 7.752 0.002 RESID 68 (M): N 118.260 118.260 117.258 1.002 RESID 68 (M): HA 4.262 4.262 4.287 -0.025 RESID 68 (M): CA 58.647 58.647 58.877 -0.230 RESID 68 (M): CB 34.369 34.369 32.846 1.523 RESID 68 (M): H 8.500 8.500 8.124 0.376 RESID 69 (A): N 120.358 120.358 123.042 -2.684 RESID 69 (A): HA 3.573 3.573 4.196 -0.623 RESID 69 (A): CA 55.629 55.629 55.112 0.517 RESID 69 (A): CB 17.713 17.713 18.174 -0.461 RESID 69 (A): H 7.922 7.922 8.413 -0.491 RESID 70 (V): N 114.916 114.916 117.703 -2.787 RESID 70 (V): HA 3.403 3.403 3.241 0.162 RESID 70 (V): CA 67.934 67.934 66.198 1.736 RESID 70 (V): CB 32.288 32.288 31.590 0.698 RESID 70 (V): H 8.202 8.202 7.962 0.240 RESID 71 (W): N 118.400 118.400 121.433 -3.033 RESID 71 (W): HA 4.137 4.137 4.265 -0.128 RESID 71 (W): CA 62.262 62.262 61.629 0.633 RESID 71 (W): CB 29.242 29.242 29.827 -0.585 RESID 71 (W): H 7.806 7.806 7.733 0.073 RESID 72 (I): N 119.430 119.430 119.165 0.265 RESID 72 (I): HA 3.122 3.122 3.669 -0.547 RESID 72 (I): CA 65.863 65.863 65.050 0.813 RESID 72 (I): CB 36.670 36.670 38.000 -1.330 RESID 72 (I): H 8.654 8.654 8.039 0.615 RESID 73 (F): N 118.760 118.760 119.702 -0.942 RESID 73 (F): HA 4.514 4.514 4.105 0.409 RESID 73 (F): CA 59.154 59.154 60.387 -1.233 RESID 73 (F): CB 37.321 37.321 37.914 -0.593 RESID 73 (F): H 9.015 9.015 7.721 1.294 RESID 74 (A): N 118.190 118.190 119.484 -1.294 RESID 74 (A): HA 3.661 3.661 3.901 -0.240 RESID 74 (A): CA 55.162 55.162 54.279 0.883 RESID 74 (A): CB 17.151 17.151 18.060 -0.909 RESID 74 (A): H 7.363 7.363 7.585 -0.222 RESID 75 (A): N 122.920 122.920 122.929 -0.009 RESID 75 (A): HA 3.735 3.735 3.901 -0.166 RESID 75 (A): CA 54.626 54.626 54.438 0.188 RESID 75 (A): CB 17.577 17.577 18.578 -1.001 RESID 75 (A): H 7.640 7.640 7.264 0.376 RESID 76 (I): N 108.850 108.850 112.469 -3.619 RESID 76 (I): HA 4.496 4.496 4.152 0.344 RESID 76 (I): CA 60.678 60.678 60.303 0.375 RESID 76 (I): CB 37.392 37.392 36.743 0.649 RESID 76 (I): H 7.901 7.901 7.311 0.590 RESID 77 (N): N 116.232 116.232 119.538 -3.306 RESID 77 (N): HA 4.258 4.258 4.329 -0.071 RESID 77 (N): CA 55.070 55.070 54.197 0.873 RESID 77 (N): CB 36.918 36.918 38.044 -1.126 RESID 77 (N): H 7.865 7.865 7.611 0.254 RESID 78 (R): N 118.810 118.810 122.660 -3.850 RESID 78 (R): HA 4.968 4.968 4.501 0.467 RESID 78 (R): CA 50.923 50.923 55.819 -4.896 RESID 78 (R): CB 26.617 26.617 30.394 -3.777 RESID 78 (R): H 8.325 8.325 8.004 0.321 RESID 79 (R): N 122.270 122.270 120.987 1.283 RESID 79 (R): HA 3.911 3.911 4.045 -0.134 RESID 79 (R): CA 59.194 59.194 59.260 -0.066 RESID 79 (R): CB 29.558 29.558 29.356 0.202 RESID 79 (R): H 8.171 8.171 8.719 -0.548 RESID 80 (D): N 117.180 117.180 118.779 -1.599 RESID 80 (D): HA 3.859 3.859 4.596 -0.737 RESID 80 (D): CA 56.165 56.165 56.675 -0.510 RESID 80 (D): CB 38.372 38.372 39.998 -1.626 RESID 80 (D): H 9.124 9.124 8.578 0.546 RESID 81 (L): N 120.540 120.540 120.353 0.187 RESID 81 (L): HA 3.839 3.839 4.159 -0.320 RESID 81 (L): CA 56.763 56.763 57.172 -0.409 RESID 81 (L): CB 40.289 40.289 41.868 -1.579 RESID 81 (L): H 7.267 7.267 7.867 -0.600 RESID 82 (Y): N 119.140 119.140 119.827 -0.687 RESID 82 (Y): HA 4.159 4.159 4.199 -0.040 RESID 82 (Y): CA 62.239 62.239 60.991 1.248 RESID 82 (Y): CB 38.691 38.691 37.867 0.824 RESID 82 (Y): H 8.041 8.041 7.940 0.101 RESID 83 (E): N 115.620 115.620 118.941 -3.321 RESID 83 (E): HA 3.696 3.696 3.557 0.139 RESID 83 (E): CA 59.080 59.080 59.523 -0.443 RESID 83 (E): CB 29.137 29.137 28.816 0.321 RESID 83 (E): H 8.194 8.194 7.794 0.400 RESID 84 (K): N 118.080 118.080 119.997 -1.917 RESID 84 (K): HA 3.917 3.917 3.994 -0.077 RESID 84 (K): CA 59.764 59.764 59.318 0.446 RESID 84 (K): CB 33.374 33.374 32.504 0.870 RESID 84 (K): H 7.446 7.446 7.452 -0.006 RESID 85 (A): N 120.470 120.470 121.237 -0.767 RESID 85 (A): HA 4.123 4.123 3.936 0.187 RESID 85 (A): CA 55.110 55.110 54.899 0.211 RESID 85 (A): CB 18.382 18.382 18.221 0.161 RESID 85 (A): H 8.651 8.651 8.265 0.386 RESID 86 (K): N 117.610 117.610 116.634 0.976 RESID 86 (K): HA 4.010 4.010 4.018 -0.008 RESID 86 (K): CA 59.169 59.169 58.273 0.896 RESID 86 (K): CB 31.791 31.791 32.421 -0.630 RESID 86 (K): H 8.059 8.059 7.477 0.582 RESID 87 (R): N 116.900 116.900 116.557 0.343 RESID 87 (R): HA 4.165 4.165 4.258 -0.093 RESID 87 (R): CA 57.700 57.700 57.174 0.526 RESID 87 (R): CB 30.316 30.316 30.301 0.015 RESID 87 (R): H 7.196 7.196 7.786 -0.590 RESID 88 (D): N 119.290 119.290 117.572 1.718 RESID 88 (D): HA 4.694 4.694 4.806 -0.112 RESID 88 (D): CA 53.669 53.669 54.108 -0.438 RESID 88 (D): CB 42.419 42.419 41.676 0.743 RESID 88 (D): H 7.507 7.507 7.623 -0.117 RESID 89 (E): N 119.970 119.970 121.428 -1.458 RESID 89 (E): HA 3.404 3.404 4.131 -0.727 RESID 89 (E): CA 54.435 54.435 54.532 -0.097 RESID 89 (E): CB 28.221 28.221 30.070 -1.849 RESID 89 (E): H 7.337 7.337 7.399 -0.062 RESID 90 (P): HA 4.206 4.206 4.465 -0.259 RESID 90 (P): CA 63.256 63.256 62.898 0.358 RESID 90 (P): CB 31.793 31.793 32.377 -0.584 N HA C CA CB H RESID 3 (S): -1.784 0.189 ----- -0.343 -0.080 0.448 RESID 4 (T): -4.578 -0.046 ----- 0.559 -0.230 0.071 RESID 5 (R): -0.767 -0.154 ----- -0.762 0.112 0.518 RESID 6 (C): 3.203 -0.107 ----- -0.019 0.802 -0.358 RESID 7 (K): 0.911 -0.096 ----- 0.577 0.581 1.080 RESID 8 (L): 0.504 -0.230 ----- 0.316 -0.532 0.137 RESID 9 (A): -2.136 -0.142 ----- 0.538 0.274 0.387 RESID 10 (R): -1.960 0.027 ----- -0.922 -0.411 -0.184 RESID 11 (Y): -0.765 0.141 ----- 0.262 -0.107 0.170 RESID 12 (L): -0.324 0.035 ----- 0.346 -0.341 0.415 RESID 13 (E): 0.635 -0.819 ----- -0.208 -1.037 -0.060 RESID 14 (D): -1.019 0.184 ----- -0.682 -2.224 -0.457 RESID 15 (L): 1.003 -0.098 ----- 1.096 -0.984 0.154 RESID 16 (E): 1.255 0.437 ----- -0.506 -1.871 0.497 RESID 17 (D): -0.830 0.010 ----- 0.952 -0.002 0.237 RESID 18 (V): -1.288 0.011 ----- 0.205 0.025 0.710 RESID 19 (D): 1.202 0.276 ----- -0.330 1.730 -0.850 RESID 20 (L): 1.895 0.055 ----- 0.508 -1.022 0.500 RESID 21 (K): -0.217 0.008 ----- 0.779 0.140 0.373 RESID 22 (K): 0.543 0.085 ----- 1.712 1.770 0.282 RESID 23 (F): 2.279 -0.171 ----- 0.077 1.208 1.498 RESID 24 (K): -2.542 -0.326 ----- 1.501 0.819 1.025 RESID 25 (M): -0.876 -0.186 ----- -0.134 -0.473 0.255 RESID 26 (H): -2.074 -0.045 ----- 0.583 0.162 -0.123 RESID 27 (L): 0.095 -0.102 ----- 0.222 0.639 0.275 RESID 28 (E): -0.518 0.194 ----- -1.554 -0.808 -0.298 RESID 29 (D): -4.304 0.245 ----- -1.569 -0.228 -0.334 RESID 30 (Y): 2.299 -0.076 ----- 2.092 0.013 -0.845 RESID 32 (P): ----- -0.083 ----- 0.499 -1.967 ----- RESID 33 (Q): -0.820 -0.071 ----- -0.197 -0.313 -0.376 RESID 34 (K): 1.666 -0.265 ----- 0.944 -1.228 0.610 RESID 35 (G): -2.208 ----- ----- 0.659 ----- 0.120 RESID 36 (C): -0.260 0.405 ----- -1.351 1.498 -0.060 RESID 37 (I): -2.420 0.266 ----- -0.672 0.388 1.202 RESID 38 (P): ----- -0.156 ----- 0.037 0.230 ----- RESID 39 (L): -3.861 -0.497 ----- -0.554 0.655 -0.691 RESID 40 (P): ----- -0.094 ----- -0.258 -0.347 ----- RESID 41 (R): 1.590 -0.163 ----- 0.974 0.076 0.203 RESID 42 (G): -0.423 ----- ----- 0.869 ----- 0.242 RESID 43 (Q): -2.340 -0.186 ----- -0.131 1.553 -0.662 RESID 44 (T): -1.357 0.246 ----- 0.696 -0.931 -0.618 RESID 45 (E): -0.724 -0.351 ----- 1.266 0.213 0.435 RESID 46 (K): -0.256 -0.018 ----- 0.615 0.828 -0.430 RESID 47 (A): -1.380 0.072 ----- 1.033 -0.149 -0.267 RESID 48 (D): -0.732 0.289 ----- -0.550 -2.917 0.338 RESID 49 (H): -5.821 -0.367 ----- 1.194 -1.103 -0.011 RESID 50 (V): -1.946 -0.147 ----- -1.258 0.610 -0.026 RESID 51 (D): 2.253 0.022 ----- -0.671 -1.352 0.145 RESID 52 (L): -0.717 0.007 ----- -0.521 0.040 0.260 RESID 53 (A): 1.805 -0.227 ----- 0.730 -0.171 -0.278 RESID 54 (T): -3.481 -0.417 ----- -0.337 0.040 0.041 RESID 55 (L): -0.406 -0.068 ----- 0.274 1.168 0.059 RESID 56 (M): -2.632 -0.272 ----- 0.775 1.751 0.686 RESID 57 (I): 0.202 -0.339 ----- 0.337 0.425 0.021 RESID 58 (D): 2.445 -0.108 ----- -0.853 -2.898 1.159 RESID 59 (F): -4.425 -0.254 ----- 0.802 0.663 -0.112 RESID 60 (N): -2.005 -0.749 ----- 0.787 2.193 -0.232 RESID 61 (G): 2.889 ----- ----- 0.269 ----- 1.201 RESID 62 (E): -3.658 0.169 ----- 2.619 1.008 0.057 RESID 63 (E): -1.426 0.099 ----- 1.495 -0.834 0.020 RESID 64 (K): 0.698 -0.087 ----- 0.722 -0.509 1.118 RESID 65 (A): -2.452 -0.258 ----- 0.567 1.283 0.102 RESID 66 (W): -3.488 -0.255 ----- 1.572 0.471 0.103 RESID 67 (A): -1.918 0.070 ----- 0.491 -0.011 0.002 RESID 68 (M): 1.002 -0.025 ----- -0.230 1.523 0.376 RESID 69 (A): -2.684 -0.623 ----- 0.517 -0.461 -0.491 RESID 70 (V): -2.787 0.162 ----- 1.736 0.698 0.240 RESID 71 (W): -3.033 -0.128 ----- 0.633 -0.585 0.073 RESID 72 (I): 0.265 -0.547 ----- 0.813 -1.330 0.615 RESID 73 (F): -0.942 0.409 ----- -1.233 -0.593 1.294 RESID 74 (A): -1.294 -0.240 ----- 0.883 -0.909 -0.222 RESID 75 (A): -0.009 -0.166 ----- 0.188 -1.001 0.376 RESID 76 (I): -3.619 0.344 ----- 0.375 0.649 0.590 RESID 77 (N): -3.306 -0.071 ----- 0.873 -1.126 0.254 RESID 78 (R): -3.850 0.467 ----- -4.896 -3.777 0.321 RESID 79 (R): 1.283 -0.134 ----- -0.066 0.202 -0.548 RESID 80 (D): -1.599 -0.737 ----- -0.510 -1.626 0.546 RESID 81 (L): 0.187 -0.320 ----- -0.409 -1.579 -0.600 RESID 82 (Y): -0.687 -0.040 ----- 1.248 0.824 0.101 RESID 83 (E): -3.321 0.139 ----- -0.443 0.321 0.400 RESID 84 (K): -1.917 -0.077 ----- 0.446 0.870 -0.006 RESID 85 (A): -0.767 0.187 ----- 0.211 0.161 0.386 RESID 86 (K): 0.976 -0.008 ----- 0.896 -0.630 0.582 RESID 87 (R): 0.343 -0.093 ----- 0.526 0.015 -0.590 RESID 88 (D): 1.718 -0.112 ----- -0.438 0.743 -0.117 RESID 89 (E): -1.458 -0.727 ----- -0.097 -1.849 -0.062 RESID 90 (P): ----- -0.259 ----- 0.358 -0.584 ----- DATA CS_STAT_INFO N RMS: 2.123 ppm Count: 83 Average Difference: 0.883 +/- 1.943 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 91 Average Difference: 0.077 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.992 ppm Count: 88 Average Difference: -0.221 +/- 0.973 ppm DATA CS_STAT_INFO CB RMS: 1.108 ppm Count: 85 Average Difference: 0.142 +/- 1.105 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 83 Average Difference: -0.161 +/- 0.500 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.156 4.156 4.668 -0.512 RESID 2 (A): CA 51.703 51.703 51.941 -0.238 RESID 2 (A): CB 19.641 19.641 19.816 -0.175 RESID 3 (S): N 115.850 115.850 116.891 -1.041 RESID 3 (S): HA 4.696 4.696 4.511 0.185 RESID 3 (S): CA 57.756 57.756 57.500 0.256 RESID 3 (S): CB 64.325 64.325 64.504 -0.179 RESID 3 (S): H 8.757 8.757 8.442 0.315 RESID 4 (T): N 118.590 118.590 121.490 -2.900 RESID 4 (T): HA 4.213 4.213 4.094 0.119 RESID 4 (T): CA 64.714 64.714 64.943 -0.229 RESID 4 (T): CB 68.864 68.864 68.785 0.079 RESID 4 (T): H 8.854 8.854 8.766 0.088 RESID 5 (R): N 122.240 122.240 122.692 -0.452 RESID 5 (R): HA 3.969 3.969 3.917 0.052 RESID 5 (R): CA 59.259 59.259 60.215 -0.956 RESID 5 (R): CB 30.271 30.271 30.125 0.146 RESID 5 (R): H 8.535 8.535 7.775 0.760 RESID 6 (C): N 118.400 118.400 115.018 3.382 RESID 6 (C): HA 4.247 4.247 4.340 -0.093 RESID 6 (C): CA 61.224 61.224 60.970 0.254 RESID 6 (C): CB 27.203 27.203 27.367 -0.164 RESID 6 (C): H 8.174 8.174 7.876 0.298 RESID 7 (K): N 123.084 123.084 121.955 1.129 RESID 7 (K): HA 4.068 4.068 4.099 -0.031 RESID 7 (K): CA 59.684 59.684 59.374 0.310 RESID 7 (K): CB 32.837 32.837 32.416 0.421 RESID 7 (K): H 8.395 8.395 7.284 1.111 RESID 8 (L): N 120.110 120.110 119.857 0.253 RESID 8 (L): HA 3.974 3.974 3.849 0.125 RESID 8 (L): CA 58.238 58.238 57.563 0.675 RESID 8 (L): CB 41.454 41.454 41.893 -0.439 RESID 8 (L): H 8.546 8.546 8.272 0.274 RESID 9 (A): N 118.910 118.910 121.034 -2.124 RESID 9 (A): HA 3.876 3.876 3.937 -0.061 RESID 9 (A): CA 55.636 55.636 55.028 0.608 RESID 9 (A): CB 18.575 18.575 18.165 0.410 RESID 9 (A): H 8.076 8.076 7.792 0.284 RESID 10 (R): N 116.760 116.760 118.134 -1.374 RESID 10 (R): HA 3.952 3.952 4.022 -0.070 RESID 10 (R): CA 58.710 58.710 59.537 -0.827 RESID 10 (R): CB 29.724 29.724 30.269 -0.545 RESID 10 (R): H 7.556 7.556 8.050 -0.494 RESID 11 (Y): N 117.102 117.102 118.867 -1.765 RESID 11 (Y): HA 4.347 4.347 4.193 0.154 RESID 11 (Y): CA 61.698 61.698 60.804 0.894 RESID 11 (Y): CB 38.308 38.308 38.308 0.000 RESID 11 (Y): H 7.510 7.510 7.628 -0.118 RESID 12 (L): N 116.791 116.791 116.917 -0.126 RESID 12 (L): HA 3.897 3.897 3.901 -0.004 RESID 12 (L): CA 57.576 57.576 57.210 0.366 RESID 12 (L): CB 40.946 40.946 41.410 -0.464 RESID 12 (L): H 7.893 7.893 7.514 0.379 RESID 13 (E): N 117.866 117.866 119.426 -1.560 RESID 13 (E): HA 3.248 3.248 4.142 -0.894 RESID 13 (E): CA 57.666 57.666 58.142 -0.476 RESID 13 (E): CB 28.253 28.253 29.905 -1.653 RESID 13 (E): H 7.975 7.975 8.268 -0.292 RESID 14 (D): N 116.190 116.190 117.540 -1.350 RESID 14 (D): HA 4.637 4.637 4.460 0.177 RESID 14 (D): CA 54.135 54.135 54.972 -0.837 RESID 14 (D): CB 38.654 38.654 41.071 -2.417 RESID 14 (D): H 7.293 7.293 7.890 -0.597 RESID 15 (L): N 119.530 119.530 119.414 0.116 RESID 15 (L): HA 4.309 4.309 4.442 -0.133 RESID 15 (L): CA 54.689 54.689 53.758 0.931 RESID 15 (L): CB 41.930 41.930 43.109 -1.179 RESID 15 (L): H 7.301 7.301 7.164 0.137 RESID 16 (E): N 121.840 121.840 119.707 2.133 RESID 16 (E): HA 4.516 4.516 4.237 0.279 RESID 16 (E): CA 55.806 55.806 56.334 -0.528 RESID 16 (E): CB 29.232 29.232 30.797 -1.565 RESID 16 (E): H 8.837 8.837 8.418 0.418 RESID 17 (D): N 122.070 122.070 120.639 1.431 RESID 17 (D): HA 4.349 4.349 4.344 0.005 RESID 17 (D): CA 58.768 58.768 57.887 0.881 RESID 17 (D): CB 40.358 40.358 40.667 -0.309 RESID 17 (D): H 8.951 8.951 8.864 0.087 RESID 18 (V): N 118.150 118.150 119.152 -1.002 RESID 18 (V): HA 3.859 3.859 3.732 0.127 RESID 18 (V): CA 65.986 65.986 66.167 -0.181 RESID 18 (V): CB 31.543 31.543 31.790 -0.247 RESID 18 (V): H 8.613 8.613 7.975 0.638 RESID 19 (D): N 120.600 120.600 119.534 1.066 RESID 19 (D): HA 4.706 4.706 4.451 0.255 RESID 19 (D): CA 56.820 56.820 57.269 -0.449 RESID 19 (D): CB 41.858 41.858 40.088 1.770 RESID 19 (D): H 7.358 7.358 8.267 -0.909 RESID 20 (L): N 123.020 123.020 120.613 2.407 RESID 20 (L): HA 4.147 4.147 4.109 0.038 RESID 20 (L): CA 58.115 58.115 58.159 -0.044 RESID 20 (L): CB 40.919 40.919 42.124 -1.205 RESID 20 (L): H 8.635 8.635 7.922 0.713 RESID 21 (K): N 119.120 119.120 119.042 0.078 RESID 21 (K): HA 4.032 4.032 3.974 0.058 RESID 21 (K): CA 60.340 60.340 59.763 0.577 RESID 21 (K): CB 32.291 32.291 32.098 0.193 RESID 21 (K): H 7.914 7.914 7.374 0.540 RESID 22 (K): N 118.660 118.660 118.656 0.004 RESID 22 (K): HA 4.180 4.180 4.083 0.097 RESID 22 (K): CA 60.179 60.179 58.783 1.396 RESID 22 (K): CB 33.615 33.615 31.768 1.847 RESID 22 (K): H 7.715 7.715 7.535 0.180 RESID 23 (F): N 123.360 123.360 120.555 2.805 RESID 23 (F): HA 3.971 3.971 4.162 -0.191 RESID 23 (F): CA 61.390 61.390 61.703 -0.313 RESID 23 (F): CB 40.453 40.453 39.253 1.200 RESID 23 (F): H 9.148 9.148 7.644 1.504 RESID 24 (K): N 117.660 117.660 119.394 -1.734 RESID 24 (K): HA 3.775 3.775 4.065 -0.290 RESID 24 (K): CA 61.215 61.215 59.864 1.351 RESID 24 (K): CB 33.307 33.307 32.562 0.744 RESID 24 (K): H 8.750 8.750 7.822 0.928 RESID 25 (M): N 118.140 118.140 119.771 -1.631 RESID 25 (M): HA 3.955 3.955 4.103 -0.148 RESID 25 (M): CA 59.261 59.261 59.289 -0.028 RESID 25 (M): CB 32.276 32.276 32.806 -0.530 RESID 25 (M): H 8.005 8.005 8.430 -0.425 RESID 26 (H): N 114.610 114.610 117.017 -2.407 RESID 26 (H): HA 4.321 4.321 4.380 -0.059 RESID 26 (H): CA 59.208 59.208 59.242 -0.034 RESID 26 (H): CB 29.572 29.572 29.416 0.156 RESID 26 (H): H 7.779 7.779 8.070 -0.291 RESID 27 (L): N 119.460 119.460 118.864 0.596 RESID 27 (L): HA 4.001 4.001 4.065 -0.064 RESID 27 (L): CA 57.746 57.746 57.656 0.090 RESID 27 (L): CB 42.906 42.906 41.776 1.130 RESID 27 (L): H 7.954 7.954 7.362 0.592 RESID 28 (E): N 116.810 116.810 118.640 -1.830 RESID 28 (E): HA 4.303 4.303 4.177 0.126 RESID 28 (E): CA 57.240 57.240 58.474 -1.234 RESID 28 (E): CB 28.501 28.501 29.469 -0.968 RESID 28 (E): H 7.870 7.870 7.989 -0.119 RESID 29 (D): N 116.732 116.732 118.837 -2.105 RESID 29 (D): HA 4.868 4.868 4.686 0.182 RESID 29 (D): CA 52.127 52.127 53.889 -1.762 RESID 29 (D): CB 38.930 38.930 40.181 -1.251 RESID 29 (D): H 7.548 7.548 7.540 0.008 RESID 30 (Y): N 125.460 125.460 124.094 1.366 RESID 30 (Y): HA 4.334 4.334 4.390 -0.056 RESID 30 (Y): CA 58.750 58.750 56.491 2.259 RESID 30 (Y): CB 39.049 39.049 38.556 0.493 RESID 30 (Y): H 6.837 6.837 7.492 -0.655 RESID 32 (P): HA 4.533 4.533 4.552 -0.019 RESID 32 (P): CA 63.322 63.322 62.825 0.497 RESID 32 (P): CB 31.329 31.329 32.384 -1.055 RESID 33 (Q): N 120.060 120.060 124.312 -4.252 RESID 33 (Q): HA 4.287 4.287 4.271 0.016 RESID 33 (Q): CA 56.012 56.012 56.783 -0.771 RESID 33 (Q): CB 29.730 29.730 30.301 -0.571 RESID 33 (Q): H 8.453 8.453 8.546 -0.093 RESID 34 (K): N 121.020 121.020 118.791 2.229 RESID 34 (K): HA 4.127 4.127 4.405 -0.278 RESID 34 (K): CA 57.248 57.248 56.681 0.567 RESID 34 (K): CB 31.837 31.837 32.827 -0.990 RESID 34 (K): H 8.376 8.376 7.696 0.680 RESID 35 (G): N 110.370 110.370 112.557 -2.187 RESID 35 (G): CA 45.999 45.999 45.145 0.854 RESID 35 (G): H 8.630 8.630 8.464 0.166 RESID 36 (C): N 117.850 117.850 117.980 -0.130 RESID 36 (C): HA 4.684 4.684 4.277 0.407 RESID 36 (C): CA 58.492 58.492 59.788 -1.296 RESID 36 (C): CB 29.919 29.919 28.642 1.277 RESID 36 (C): H 7.855 7.855 8.010 -0.155 RESID 37 (I): N 125.540 125.540 128.378 -2.838 RESID 37 (I): HA 4.604 4.604 4.289 0.315 RESID 37 (I): CA 58.243 58.243 59.246 -1.003 RESID 37 (I): CB 39.328 39.328 38.686 0.642 RESID 37 (I): H 9.362 9.362 8.317 1.045 RESID 38 (P): HA 4.350 4.350 4.428 -0.078 RESID 38 (P): CA 62.245 62.245 62.403 -0.158 RESID 38 (P): CB 32.460 32.460 32.171 0.289 RESID 39 (L): N 120.950 120.950 124.875 -3.925 RESID 39 (L): HA 3.890 3.890 4.307 -0.417 RESID 39 (L): CA 52.353 52.353 52.670 -0.317 RESID 39 (L): CB 41.378 41.378 41.231 0.147 RESID 39 (L): H 7.503 7.503 8.088 -0.585 RESID 40 (P): HA 4.350 4.350 4.363 -0.013 RESID 40 (P): CA 62.301 62.301 62.739 -0.438 RESID 40 (P): CB 32.248 32.248 32.524 -0.276 RESID 41 (R): N 127.030 127.030 126.191 0.839 RESID 41 (R): HA 3.828 3.828 4.139 -0.311 RESID 41 (R): CA 60.704 60.704 60.106 0.598 RESID 41 (R): CB 30.281 30.281 30.210 0.071 RESID 41 (R): H 8.997 8.997 8.683 0.314 RESID 42 (G): N 106.770 106.770 105.561 1.209 RESID 42 (G): CA 47.505 47.505 46.818 0.687 RESID 42 (G): H 8.820 8.820 8.637 0.183 RESID 43 (Q): N 118.070 118.070 120.448 -2.378 RESID 43 (Q): HA 4.014 4.014 4.218 -0.204 RESID 43 (Q): CA 58.697 58.697 58.565 0.132 RESID 43 (Q): CB 29.820 29.820 28.326 1.494 RESID 43 (Q): H 7.724 7.724 7.510 0.214 RESID 44 (T): N 115.670 115.670 116.572 -0.902 RESID 44 (T): HA 4.220 4.220 4.003 0.217 RESID 44 (T): CA 67.781 67.781 66.597 1.184 RESID 44 (T): CB 67.781 67.781 68.475 -0.694 RESID 44 (T): H 7.641 7.641 7.731 -0.090 RESID 45 (E): N 119.340 119.340 120.538 -1.198 RESID 45 (E): HA 3.750 3.750 4.058 -0.308 RESID 45 (E): CA 59.829 59.829 58.863 0.966 RESID 45 (E): CB 29.325 29.325 29.007 0.318 RESID 45 (E): H 8.412 8.412 8.321 0.091 RESID 46 (K): N 115.700 115.700 115.695 0.005 RESID 46 (K): HA 4.172 4.172 4.253 -0.081 RESID 46 (K): CA 56.837 56.837 55.908 0.929 RESID 46 (K): CB 33.281 33.281 32.495 0.786 RESID 46 (K): H 7.289 7.289 7.652 -0.363 RESID 47 (A): N 121.880 121.880 123.319 -1.439 RESID 47 (A): HA 4.287 4.287 4.194 0.093 RESID 47 (A): CA 53.101 53.101 52.203 0.899 RESID 47 (A): CB 19.676 19.676 19.669 0.007 RESID 47 (A): H 7.072 7.072 7.409 -0.337 RESID 48 (D): N 121.440 121.440 123.315 -1.875 RESID 48 (D): HA 4.663 4.663 4.683 -0.020 RESID 48 (D): CA 52.046 52.046 53.147 -1.101 RESID 48 (D): CB 39.703 39.703 42.155 -2.452 RESID 48 (D): H 8.654 8.654 8.333 0.321 RESID 49 (H): N 112.540 112.540 119.993 -7.453 RESID 49 (H): HA 3.972 3.972 4.179 -0.207 RESID 49 (H): CA 60.276 60.276 59.690 0.586 RESID 49 (H): CB 28.741 28.741 28.830 -0.089 RESID 49 (H): H 8.316 8.316 9.173 -0.857 RESID 50 (V): N 117.460 117.460 119.673 -2.213 RESID 50 (V): HA 3.677 3.677 3.517 0.160 RESID 50 (V): CA 65.823 65.823 66.141 -0.318 RESID 50 (V): CB 31.803 31.803 31.151 0.651 RESID 50 (V): H 7.610 7.610 7.160 0.450 RESID 51 (D): N 121.430 121.430 118.825 2.605 RESID 51 (D): HA 4.435 4.435 4.274 0.161 RESID 51 (D): CA 56.592 56.592 57.115 -0.523 RESID 51 (D): CB 39.415 39.415 40.371 -0.956 RESID 51 (D): H 8.490 8.490 8.000 0.490 RESID 52 (L): N 121.030 121.030 120.620 0.410 RESID 52 (L): HA 3.967 3.967 3.987 -0.020 RESID 52 (L): CA 57.677 57.677 58.024 -0.347 RESID 52 (L): CB 41.708 41.708 41.102 0.606 RESID 52 (L): H 8.649 8.649 8.475 0.174 RESID 53 (A): N 120.440 120.440 119.243 1.197 RESID 53 (A): HA 3.935 3.935 3.964 -0.029 RESID 53 (A): CA 55.598 55.598 55.548 0.050 RESID 53 (A): CB 18.094 18.094 18.043 0.051 RESID 53 (A): H 7.423 7.423 7.682 -0.259 RESID 54 (T): N 113.210 113.210 115.794 -2.584 RESID 54 (T): HA 3.712 3.712 4.076 -0.364 RESID 54 (T): CA 66.864 66.864 66.468 0.396 RESID 54 (T): CB 68.868 68.868 68.431 0.437 RESID 54 (T): H 7.683 7.683 7.224 0.459 RESID 55 (L): N 122.800 122.800 122.452 0.348 RESID 55 (L): HA 4.174 4.174 4.113 0.061 RESID 55 (L): CA 58.403 58.403 57.977 0.426 RESID 55 (L): CB 43.038 43.038 41.548 1.490 RESID 55 (L): H 8.314 8.314 7.964 0.350 RESID 56 (M): N 115.790 115.790 118.769 -2.979 RESID 56 (M): HA 3.831 3.831 4.287 -0.456 RESID 56 (M): CA 60.849 60.849 57.722 3.127 RESID 56 (M): CB 34.668 34.668 32.204 2.464 RESID 56 (M): H 8.379 8.379 7.823 0.556 RESID 57 (I): N 120.370 120.370 120.119 0.251 RESID 57 (I): HA 3.437 3.437 3.698 -0.261 RESID 57 (I): CA 64.850 64.850 64.871 -0.021 RESID 57 (I): CB 38.352 38.352 37.881 0.471 RESID 57 (I): H 8.007 8.007 7.859 0.148 RESID 58 (D): N 122.569 122.569 119.964 2.605 RESID 58 (D): HA 4.347 4.347 4.432 -0.085 RESID 58 (D): CA 56.662 56.662 57.123 -0.461 RESID 58 (D): CB 37.910 37.910 41.429 -3.519 RESID 58 (D): H 9.271 9.271 7.975 1.296 RESID 59 (F): N 114.340 114.340 118.421 -4.081 RESID 59 (F): HA 4.224 4.224 4.441 -0.217 RESID 59 (F): CA 61.376 61.376 60.746 0.630 RESID 59 (F): CB 40.530 40.530 39.952 0.578 RESID 59 (F): H 8.025 8.025 7.930 0.095 RESID 60 (N): N 112.830 112.830 115.213 -2.383 RESID 60 (N): HA 4.132 4.132 4.831 -0.699 RESID 60 (N): CA 54.614 54.614 54.041 0.573 RESID 60 (N): CB 42.960 42.960 40.881 2.079 RESID 60 (N): H 7.601 7.601 7.769 -0.168 RESID 61 (G): N 110.840 110.840 107.456 3.384 RESID 61 (G): CA 44.742 44.742 44.751 -0.009 RESID 61 (G): H 8.626 8.626 7.426 1.200 RESID 62 (E): N 117.990 117.990 121.100 -3.110 RESID 62 (E): HA 3.932 3.932 4.050 -0.118 RESID 62 (E): CA 61.739 61.739 59.671 2.068 RESID 62 (E): CB 30.248 30.248 29.198 1.050 RESID 62 (E): H 8.841 8.841 8.872 -0.031 RESID 63 (E): N 118.090 118.090 119.223 -1.133 RESID 63 (E): HA 4.028 4.028 4.180 -0.152 RESID 63 (E): CA 60.752 60.752 59.297 1.455 RESID 63 (E): CB 28.324 28.324 28.559 -0.235 RESID 63 (E): H 8.535 8.535 9.004 -0.469 RESID 64 (K): N 119.720 119.720 120.300 -0.580 RESID 64 (K): HA 4.082 4.082 4.214 -0.132 RESID 64 (K): CA 59.184 59.184 58.589 0.595 RESID 64 (K): CB 31.758 31.758 32.382 -0.624 RESID 64 (K): H 9.107 9.107 7.944 1.163 RESID 65 (A): N 120.030 120.030 122.871 -2.841 RESID 65 (A): HA 3.918 3.918 4.027 -0.109 RESID 65 (A): CA 55.934 55.934 55.112 0.822 RESID 65 (A): CB 19.589 19.589 18.090 1.499 RESID 65 (A): H 8.179 8.179 7.787 0.392 RESID 66 (W): N 116.210 116.210 119.108 -2.898 RESID 66 (W): HA 3.974 3.974 4.210 -0.236 RESID 66 (W): CA 61.302 61.302 60.390 0.912 RESID 66 (W): CB 28.955 28.955 29.316 -0.361 RESID 66 (W): H 7.900 7.900 7.880 0.020 RESID 67 (A): N 119.640 119.640 122.040 -2.400 RESID 67 (A): HA 4.031 4.031 4.105 -0.074 RESID 67 (A): CA 55.612 55.612 55.057 0.555 RESID 67 (A): CB 18.106 18.106 18.229 -0.123 RESID 67 (A): H 7.754 7.754 7.644 0.110 RESID 68 (M): N 118.260 118.260 117.580 0.680 RESID 68 (M): HA 4.262 4.262 4.279 -0.017 RESID 68 (M): CA 58.647 58.647 58.815 -0.168 RESID 68 (M): CB 34.369 34.369 32.818 1.551 RESID 68 (M): H 8.500 8.500 8.319 0.181 RESID 69 (A): N 120.358 120.358 122.854 -2.496 RESID 69 (A): HA 3.573 3.573 4.037 -0.464 RESID 69 (A): CA 55.629 55.629 55.110 0.519 RESID 69 (A): CB 17.713 17.713 18.142 -0.429 RESID 69 (A): H 7.922 7.922 8.439 -0.517 RESID 70 (V): N 114.916 114.916 117.806 -2.890 RESID 70 (V): HA 3.403 3.403 3.556 -0.153 RESID 70 (V): CA 67.934 67.934 65.267 2.667 RESID 70 (V): CB 32.288 32.288 31.923 0.365 RESID 70 (V): H 8.202 8.202 7.777 0.425 RESID 71 (W): N 118.400 118.400 121.303 -2.903 RESID 71 (W): HA 4.137 4.137 4.389 -0.252 RESID 71 (W): CA 62.262 62.262 61.511 0.751 RESID 71 (W): CB 29.242 29.242 29.823 -0.581 RESID 71 (W): H 7.806 7.806 7.792 0.014 RESID 72 (I): N 119.430 119.430 119.459 -0.029 RESID 72 (I): HA 3.122 3.122 3.515 -0.393 RESID 72 (I): CA 65.863 65.863 65.097 0.766 RESID 72 (I): CB 36.670 36.670 37.856 -1.187 RESID 72 (I): H 8.654 8.654 7.737 0.917 RESID 73 (F): N 118.760 118.760 118.708 0.052 RESID 73 (F): HA 4.514 4.514 4.131 0.383 RESID 73 (F): CA 59.154 59.154 59.837 -0.684 RESID 73 (F): CB 37.321 37.321 37.268 0.053 RESID 73 (F): H 9.015 9.015 6.929 2.086 RESID 74 (A): N 118.190 118.190 120.079 -1.889 RESID 74 (A): HA 3.661 3.661 4.035 -0.374 RESID 74 (A): CA 55.162 55.162 54.684 0.478 RESID 74 (A): CB 17.151 17.151 17.755 -0.604 RESID 74 (A): H 7.363 7.363 7.754 -0.391 RESID 75 (A): N 122.920 122.920 122.783 0.137 RESID 75 (A): HA 3.735 3.735 3.902 -0.167 RESID 75 (A): CA 54.626 54.626 54.240 0.386 RESID 75 (A): CB 17.577 17.577 18.334 -0.757 RESID 75 (A): H 7.640 7.640 7.145 0.495 RESID 76 (I): N 108.850 108.850 112.361 -3.511 RESID 76 (I): HA 4.496 4.496 4.164 0.332 RESID 76 (I): CA 60.678 60.678 60.560 0.118 RESID 76 (I): CB 37.392 37.392 36.776 0.616 RESID 76 (I): H 7.901 7.901 7.427 0.474 RESID 77 (N): N 116.232 116.232 119.373 -3.141 RESID 77 (N): HA 4.258 4.258 4.340 -0.082 RESID 77 (N): CA 55.070 55.070 54.308 0.762 RESID 77 (N): CB 36.918 36.918 37.811 -0.893 RESID 77 (N): H 7.865 7.865 7.592 0.273 RESID 78 (R): N 118.810 118.810 123.307 -4.497 RESID 78 (R): HA 4.968 4.968 4.567 0.401 RESID 78 (R): CA 50.923 50.923 54.941 -4.018 RESID 78 (R): CB 26.617 26.617 30.567 -3.950 RESID 78 (R): H 8.325 8.325 7.743 0.582 RESID 79 (R): N 122.270 122.270 121.313 0.957 RESID 79 (R): HA 3.911 3.911 3.947 -0.036 RESID 79 (R): CA 59.194 59.194 59.986 -0.792 RESID 79 (R): CB 29.558 29.558 29.431 0.127 RESID 79 (R): H 8.171 8.171 8.403 -0.232 RESID 80 (D): N 117.180 117.180 120.398 -3.218 RESID 80 (D): HA 3.859 3.859 4.410 -0.551 RESID 80 (D): CA 56.165 56.165 57.057 -0.892 RESID 80 (D): CB 38.372 38.372 40.467 -2.095 RESID 80 (D): H 9.124 9.124 8.148 0.976 RESID 81 (L): N 120.540 120.540 119.188 1.352 RESID 81 (L): HA 3.839 3.839 3.925 -0.086 RESID 81 (L): CA 56.763 56.763 56.931 -0.168 RESID 81 (L): CB 40.289 40.289 41.871 -1.582 RESID 81 (L): H 7.267 7.267 8.207 -0.940 RESID 82 (Y): N 119.140 119.140 119.442 -0.302 RESID 82 (Y): HA 4.159 4.159 4.229 -0.070 RESID 82 (Y): CA 62.239 62.239 61.918 0.321 RESID 82 (Y): CB 38.691 38.691 38.492 0.199 RESID 82 (Y): H 8.041 8.041 8.239 -0.198 RESID 83 (E): N 115.620 115.620 118.894 -3.274 RESID 83 (E): HA 3.696 3.696 4.146 -0.450 RESID 83 (E): CA 59.080 59.080 59.427 -0.347 RESID 83 (E): CB 29.137 29.137 29.629 -0.492 RESID 83 (E): H 8.194 8.194 7.853 0.341 RESID 84 (K): N 118.080 118.080 119.313 -1.233 RESID 84 (K): HA 3.917 3.917 4.164 -0.247 RESID 84 (K): CA 59.764 59.764 58.907 0.857 RESID 84 (K): CB 33.374 33.374 32.458 0.916 RESID 84 (K): H 7.446 7.446 7.567 -0.121 RESID 85 (A): N 120.470 120.470 122.351 -1.881 RESID 85 (A): HA 4.123 4.123 4.163 -0.040 RESID 85 (A): CA 55.110 55.110 55.389 -0.279 RESID 85 (A): CB 18.382 18.382 18.439 -0.057 RESID 85 (A): H 8.651 8.651 8.448 0.203 RESID 86 (K): N 117.610 117.610 116.865 0.745 RESID 86 (K): HA 4.010 4.010 4.234 -0.224 RESID 86 (K): CA 59.169 59.169 58.246 0.923 RESID 86 (K): CB 31.791 31.791 32.500 -0.709 RESID 86 (K): H 8.059 8.059 7.499 0.560 RESID 87 (R): N 116.900 116.900 117.571 -0.671 RESID 87 (R): HA 4.165 4.165 4.259 -0.094 RESID 87 (R): CA 57.700 57.700 58.140 -0.440 RESID 87 (R): CB 30.316 30.316 30.689 -0.374 RESID 87 (R): H 7.196 7.196 7.352 -0.156 RESID 88 (D): N 119.290 119.290 118.304 0.986 RESID 88 (D): HA 4.694 4.694 4.788 -0.094 RESID 88 (D): CA 53.669 53.669 55.339 -1.670 RESID 88 (D): CB 42.419 42.419 41.453 0.966 RESID 88 (D): H 7.507 7.507 8.038 -0.531 RESID 89 (E): N 119.970 119.970 120.755 -0.785 RESID 89 (E): HA 3.404 3.404 3.957 -0.553 RESID 89 (E): CA 54.435 54.435 55.493 -1.058 RESID 89 (E): CB 28.221 28.221 29.687 -1.466 RESID 89 (E): H 7.337 7.337 7.466 -0.129 RESID 90 (P): HA 4.206 4.206 4.382 -0.176 RESID 90 (P): CA 63.256 63.256 62.652 0.604 RESID 90 (P): CB 31.793 31.793 32.261 -0.468 N HA C CA CB H RESID 3 (S): -1.041 0.185 ----- 0.256 -0.179 0.315 RESID 4 (T): -2.900 0.119 ----- -0.229 0.079 0.088 RESID 5 (R): -0.452 0.052 ----- -0.956 0.146 0.760 RESID 6 (C): 3.382 -0.093 ----- 0.254 -0.164 0.298 RESID 7 (K): 1.129 -0.031 ----- 0.310 0.421 1.111 RESID 8 (L): 0.253 0.125 ----- 0.675 -0.439 0.274 RESID 9 (A): -2.124 -0.061 ----- 0.608 0.410 0.284 RESID 10 (R): -1.374 -0.070 ----- -0.827 -0.545 -0.494 RESID 11 (Y): -1.765 0.154 ----- 0.894 0.000 -0.118 RESID 12 (L): -0.126 -0.004 ----- 0.366 -0.464 0.379 RESID 13 (E): -1.560 -0.894 ----- -0.476 -1.653 -0.292 RESID 14 (D): -1.350 0.177 ----- -0.837 -2.417 -0.597 RESID 15 (L): 0.116 -0.133 ----- 0.931 -1.179 0.137 RESID 16 (E): 2.133 0.279 ----- -0.528 -1.565 0.418 RESID 17 (D): 1.431 0.005 ----- 0.881 -0.309 0.087 RESID 18 (V): -1.002 0.127 ----- -0.181 -0.247 0.638 RESID 19 (D): 1.066 0.255 ----- -0.449 1.770 -0.909 RESID 20 (L): 2.407 0.038 ----- -0.044 -1.205 0.713 RESID 21 (K): 0.078 0.058 ----- 0.577 0.193 0.540 RESID 22 (K): 0.004 0.097 ----- 1.396 1.847 0.180 RESID 23 (F): 2.805 -0.191 ----- -0.313 1.200 1.504 RESID 24 (K): -1.734 -0.290 ----- 1.351 0.744 0.928 RESID 25 (M): -1.631 -0.148 ----- -0.028 -0.530 -0.425 RESID 26 (H): -2.407 -0.059 ----- -0.034 0.156 -0.291 RESID 27 (L): 0.596 -0.064 ----- 0.090 1.130 0.592 RESID 28 (E): -1.830 0.126 ----- -1.234 -0.968 -0.119 RESID 29 (D): -2.105 0.182 ----- -1.762 -1.251 0.008 RESID 30 (Y): 1.366 -0.056 ----- 2.259 0.493 -0.655 RESID 32 (P): ----- -0.019 ----- 0.497 -1.055 ----- RESID 33 (Q): -4.252 0.016 ----- -0.771 -0.571 -0.093 RESID 34 (K): 2.229 -0.278 ----- 0.567 -0.990 0.680 RESID 35 (G): -2.187 ----- ----- 0.854 ----- 0.166 RESID 36 (C): -0.130 0.407 ----- -1.296 1.277 -0.155 RESID 37 (I): -2.838 0.315 ----- -1.003 0.642 1.045 RESID 38 (P): ----- -0.078 ----- -0.158 0.289 ----- RESID 39 (L): -3.925 -0.417 ----- -0.317 0.147 -0.585 RESID 40 (P): ----- -0.013 ----- -0.438 -0.276 ----- RESID 41 (R): 0.839 -0.311 ----- 0.598 0.071 0.314 RESID 42 (G): 1.209 ----- ----- 0.687 ----- 0.183 RESID 43 (Q): -2.378 -0.204 ----- 0.132 1.494 0.214 RESID 44 (T): -0.902 0.217 ----- 1.184 -0.694 -0.090 RESID 45 (E): -1.198 -0.308 ----- 0.966 0.318 0.091 RESID 46 (K): 0.005 -0.081 ----- 0.929 0.786 -0.363 RESID 47 (A): -1.439 0.093 ----- 0.899 0.007 -0.337 RESID 48 (D): -1.875 -0.020 ----- -1.101 -2.452 0.321 RESID 49 (H): -7.453 -0.207 ----- 0.586 -0.089 -0.857 RESID 50 (V): -2.213 0.160 ----- -0.318 0.651 0.450 RESID 51 (D): 2.605 0.161 ----- -0.523 -0.956 0.490 RESID 52 (L): 0.410 -0.020 ----- -0.347 0.606 0.174 RESID 53 (A): 1.197 -0.029 ----- 0.050 0.051 -0.259 RESID 54 (T): -2.584 -0.364 ----- 0.396 0.437 0.459 RESID 55 (L): 0.348 0.061 ----- 0.426 1.490 0.350 RESID 56 (M): -2.979 -0.456 ----- 3.127 2.464 0.556 RESID 57 (I): 0.251 -0.261 ----- -0.021 0.471 0.148 RESID 58 (D): 2.605 -0.085 ----- -0.461 -3.519 1.296 RESID 59 (F): -4.081 -0.217 ----- 0.630 0.578 0.095 RESID 60 (N): -2.383 -0.699 ----- 0.573 2.079 -0.168 RESID 61 (G): 3.384 ----- ----- -0.009 ----- 1.200 RESID 62 (E): -3.110 -0.118 ----- 2.068 1.050 -0.031 RESID 63 (E): -1.133 -0.152 ----- 1.455 -0.235 -0.469 RESID 64 (K): -0.580 -0.132 ----- 0.595 -0.624 1.163 RESID 65 (A): -2.841 -0.109 ----- 0.822 1.499 0.392 RESID 66 (W): -2.898 -0.236 ----- 0.912 -0.361 0.020 RESID 67 (A): -2.400 -0.074 ----- 0.555 -0.123 0.110 RESID 68 (M): 0.680 -0.017 ----- -0.168 1.551 0.181 RESID 69 (A): -2.496 -0.464 ----- 0.519 -0.429 -0.517 RESID 70 (V): -2.890 -0.153 ----- 2.667 0.365 0.425 RESID 71 (W): -2.903 -0.252 ----- 0.751 -0.581 0.014 RESID 72 (I): -0.029 -0.393 ----- 0.766 -1.187 0.917 RESID 73 (F): 0.052 0.383 ----- -0.684 0.053 2.086 RESID 74 (A): -1.889 -0.374 ----- 0.478 -0.604 -0.391 RESID 75 (A): 0.137 -0.167 ----- 0.386 -0.757 0.495 RESID 76 (I): -3.511 0.332 ----- 0.118 0.616 0.474 RESID 77 (N): -3.141 -0.082 ----- 0.762 -0.893 0.273 RESID 78 (R): -4.497 0.401 ----- -4.018 -3.950 0.582 RESID 79 (R): 0.957 -0.036 ----- -0.792 0.127 -0.232 RESID 80 (D): -3.218 -0.551 ----- -0.892 -2.095 0.976 RESID 81 (L): 1.352 -0.086 ----- -0.168 -1.582 -0.940 RESID 82 (Y): -0.302 -0.070 ----- 0.321 0.199 -0.198 RESID 83 (E): -3.274 -0.450 ----- -0.347 -0.492 0.341 RESID 84 (K): -1.233 -0.247 ----- 0.857 0.916 -0.121 RESID 85 (A): -1.881 -0.040 ----- -0.279 -0.057 0.203 RESID 86 (K): 0.745 -0.224 ----- 0.923 -0.709 0.560 RESID 87 (R): -0.671 -0.094 ----- -0.440 -0.374 -0.156 RESID 88 (D): 0.986 -0.094 ----- -1.670 0.966 -0.531 RESID 89 (E): -0.785 -0.553 ----- -1.058 -1.466 -0.129 RESID 90 (P): ----- -0.176 ----- 0.604 -0.468 ----- DATA CS_STAT_INFO N RMS: 2.214 ppm Count: 83 Average Difference: 0.905 +/- 2.033 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 91 Average Difference: 0.075 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.989 ppm Count: 88 Average Difference: -0.160 +/- 0.982 ppm DATA CS_STAT_INFO CB RMS: 1.126 ppm Count: 85 Average Difference: 0.130 +/- 1.125 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 83 Average Difference: -0.195 +/- 0.553 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.156 4.156 4.490 -0.334 RESID 2 (A): CA 51.703 51.703 52.260 -0.557 RESID 2 (A): CB 19.641 19.641 18.516 1.125 RESID 3 (S): N 115.850 115.850 117.748 -1.898 RESID 3 (S): HA 4.696 4.696 4.589 0.107 RESID 3 (S): CA 57.756 57.756 57.047 0.709 RESID 3 (S): CB 64.325 64.325 65.423 -1.098 RESID 3 (S): H 8.757 8.757 8.178 0.579 RESID 4 (T): N 118.590 118.590 117.915 0.675 RESID 4 (T): HA 4.213 4.213 4.136 0.077 RESID 4 (T): CA 64.714 64.714 65.699 -0.985 RESID 4 (T): CB 68.864 68.864 68.918 -0.054 RESID 4 (T): H 8.854 8.854 8.650 0.204 RESID 5 (R): N 122.240 122.240 121.228 1.012 RESID 5 (R): HA 3.969 3.969 3.973 -0.004 RESID 5 (R): CA 59.259 59.259 60.404 -1.145 RESID 5 (R): CB 30.271 30.271 29.621 0.650 RESID 5 (R): H 8.535 8.535 8.045 0.490 RESID 6 (C): N 118.400 118.400 116.910 1.490 RESID 6 (C): HA 4.247 4.247 4.277 -0.030 RESID 6 (C): CA 61.224 61.224 61.323 -0.099 RESID 6 (C): CB 27.203 27.203 26.544 0.659 RESID 6 (C): H 8.174 8.174 7.960 0.214 RESID 7 (K): N 123.084 123.084 122.057 1.027 RESID 7 (K): HA 4.068 4.068 4.115 -0.047 RESID 7 (K): CA 59.684 59.684 59.617 0.067 RESID 7 (K): CB 32.837 32.837 32.369 0.468 RESID 7 (K): H 8.395 8.395 7.103 1.292 RESID 8 (L): N 120.110 120.110 119.616 0.494 RESID 8 (L): HA 3.974 3.974 4.010 -0.036 RESID 8 (L): CA 58.238 58.238 57.940 0.298 RESID 8 (L): CB 41.454 41.454 41.462 -0.008 RESID 8 (L): H 8.546 8.546 8.325 0.221 RESID 9 (A): N 118.910 118.910 121.566 -2.656 RESID 9 (A): HA 3.876 3.876 3.972 -0.096 RESID 9 (A): CA 55.636 55.636 55.368 0.268 RESID 9 (A): CB 18.575 18.575 18.120 0.455 RESID 9 (A): H 8.076 8.076 7.927 0.149 RESID 10 (R): N 116.760 116.760 118.951 -2.191 RESID 10 (R): HA 3.952 3.952 4.050 -0.098 RESID 10 (R): CA 58.710 58.710 58.318 0.392 RESID 10 (R): CB 29.724 29.724 29.757 -0.033 RESID 10 (R): H 7.556 7.556 7.767 -0.211 RESID 11 (Y): N 117.102 117.102 119.634 -2.532 RESID 11 (Y): HA 4.347 4.347 4.522 -0.175 RESID 11 (Y): CA 61.698 61.698 61.599 0.099 RESID 11 (Y): CB 38.308 38.308 38.699 -0.391 RESID 11 (Y): H 7.510 7.510 8.059 -0.549 RESID 12 (L): N 116.791 116.791 117.575 -0.784 RESID 12 (L): HA 3.897 3.897 4.052 -0.155 RESID 12 (L): CA 57.576 57.576 57.009 0.567 RESID 12 (L): CB 40.946 40.946 42.197 -1.251 RESID 12 (L): H 7.893 7.893 8.204 -0.311 RESID 13 (E): N 117.866 117.866 118.261 -0.395 RESID 13 (E): HA 3.248 3.248 4.048 -0.800 RESID 13 (E): CA 57.666 57.666 58.101 -0.435 RESID 13 (E): CB 28.253 28.253 29.473 -1.220 RESID 13 (E): H 7.975 7.975 7.865 0.110 RESID 14 (D): N 116.190 116.190 115.972 0.218 RESID 14 (D): HA 4.637 4.637 4.389 0.248 RESID 14 (D): CA 54.135 54.135 54.692 -0.557 RESID 14 (D): CB 38.654 38.654 40.133 -1.479 RESID 14 (D): H 7.293 7.293 7.862 -0.569 RESID 15 (L): N 119.530 119.530 118.743 0.787 RESID 15 (L): HA 4.309 4.309 4.232 0.077 RESID 15 (L): CA 54.689 54.689 54.240 0.449 RESID 15 (L): CB 41.930 41.930 42.562 -0.632 RESID 15 (L): H 7.301 7.301 7.144 0.157 RESID 16 (E): N 121.840 121.840 120.140 1.700 RESID 16 (E): HA 4.516 4.516 4.201 0.315 RESID 16 (E): CA 55.806 55.806 56.327 -0.521 RESID 16 (E): CB 29.232 29.232 31.060 -1.828 RESID 16 (E): H 8.837 8.837 8.392 0.445 RESID 17 (D): N 122.070 122.070 122.709 -0.639 RESID 17 (D): HA 4.349 4.349 4.382 -0.033 RESID 17 (D): CA 58.768 58.768 57.975 0.793 RESID 17 (D): CB 40.358 40.358 40.427 -0.069 RESID 17 (D): H 8.951 8.951 8.652 0.299 RESID 18 (V): N 118.150 118.150 119.808 -1.658 RESID 18 (V): HA 3.859 3.859 3.863 -0.004 RESID 18 (V): CA 65.986 65.986 66.095 -0.109 RESID 18 (V): CB 31.543 31.543 31.105 0.438 RESID 18 (V): H 8.613 8.613 8.108 0.505 RESID 19 (D): N 120.600 120.600 120.061 0.539 RESID 19 (D): HA 4.706 4.706 4.556 0.150 RESID 19 (D): CA 56.820 56.820 57.009 -0.189 RESID 19 (D): CB 41.858 41.858 40.140 1.718 RESID 19 (D): H 7.358 7.358 8.317 -0.959 RESID 20 (L): N 123.020 123.020 121.503 1.517 RESID 20 (L): HA 4.147 4.147 4.057 0.090 RESID 20 (L): CA 58.115 58.115 57.728 0.387 RESID 20 (L): CB 40.919 40.919 41.376 -0.457 RESID 20 (L): H 8.635 8.635 8.176 0.459 RESID 21 (K): N 119.120 119.120 119.170 -0.050 RESID 21 (K): HA 4.032 4.032 4.015 0.017 RESID 21 (K): CA 60.340 60.340 59.864 0.477 RESID 21 (K): CB 32.291 32.291 32.254 0.037 RESID 21 (K): H 7.914 7.914 7.578 0.336 RESID 22 (K): N 118.660 118.660 119.984 -1.324 RESID 22 (K): HA 4.180 4.180 4.094 0.086 RESID 22 (K): CA 60.179 60.179 59.816 0.363 RESID 22 (K): CB 33.615 33.615 32.410 1.205 RESID 22 (K): H 7.715 7.715 7.476 0.239 RESID 23 (F): N 123.360 123.360 120.139 3.221 RESID 23 (F): HA 3.971 3.971 4.228 -0.257 RESID 23 (F): CA 61.390 61.390 61.802 -0.412 RESID 23 (F): CB 40.453 40.453 39.262 1.191 RESID 23 (F): H 9.148 9.148 8.456 0.692 RESID 24 (K): N 117.660 117.660 119.814 -2.154 RESID 24 (K): HA 3.775 3.775 4.103 -0.328 RESID 24 (K): CA 61.215 61.215 59.579 1.636 RESID 24 (K): CB 33.307 33.307 32.736 0.571 RESID 24 (K): H 8.750 8.750 7.870 0.880 RESID 25 (M): N 118.140 118.140 118.623 -0.483 RESID 25 (M): HA 3.955 3.955 4.363 -0.408 RESID 25 (M): CA 59.261 59.261 57.401 1.859 RESID 25 (M): CB 32.276 32.276 32.337 -0.062 RESID 25 (M): H 8.005 8.005 8.392 -0.387 RESID 26 (H): N 114.610 114.610 118.423 -3.813 RESID 26 (H): HA 4.321 4.321 4.500 -0.179 RESID 26 (H): CA 59.208 59.208 58.066 1.142 RESID 26 (H): CB 29.572 29.572 29.718 -0.146 RESID 26 (H): H 7.779 7.779 8.187 -0.408 RESID 27 (L): N 119.460 119.460 118.690 0.770 RESID 27 (L): HA 4.001 4.001 3.890 0.111 RESID 27 (L): CA 57.746 57.746 57.794 -0.048 RESID 27 (L): CB 42.906 42.906 42.221 0.685 RESID 27 (L): H 7.954 7.954 7.584 0.370 RESID 28 (E): N 116.810 116.810 116.677 0.133 RESID 28 (E): HA 4.303 4.303 4.102 0.201 RESID 28 (E): CA 57.240 57.240 58.691 -1.451 RESID 28 (E): CB 28.501 28.501 29.296 -0.795 RESID 28 (E): H 7.870 7.870 7.794 0.076 RESID 29 (D): N 116.732 116.732 119.179 -2.447 RESID 29 (D): HA 4.868 4.868 4.662 0.206 RESID 29 (D): CA 52.127 52.127 54.524 -2.397 RESID 29 (D): CB 38.930 38.930 40.603 -1.673 RESID 29 (D): H 7.548 7.548 7.717 -0.169 RESID 30 (Y): N 125.460 125.460 123.611 1.849 RESID 30 (Y): HA 4.334 4.334 4.508 -0.174 RESID 30 (Y): CA 58.750 58.750 56.550 2.200 RESID 30 (Y): CB 39.049 39.049 38.732 0.317 RESID 30 (Y): H 6.837 6.837 7.530 -0.693 RESID 32 (P): HA 4.533 4.533 4.497 0.036 RESID 32 (P): CA 63.322 63.322 63.208 0.114 RESID 32 (P): CB 31.329 31.329 31.746 -0.417 RESID 33 (Q): N 120.060 120.060 122.899 -2.839 RESID 33 (Q): HA 4.287 4.287 4.385 -0.098 RESID 33 (Q): CA 56.012 56.012 55.063 0.949 RESID 33 (Q): CB 29.730 29.730 28.443 1.287 RESID 33 (Q): H 8.453 8.453 8.506 -0.053 RESID 34 (K): N 121.020 121.020 118.066 2.954 RESID 34 (K): HA 4.127 4.127 3.972 0.155 RESID 34 (K): CA 57.248 57.248 57.032 0.216 RESID 34 (K): CB 31.837 31.837 30.474 1.363 RESID 34 (K): H 8.376 8.376 8.293 0.083 RESID 35 (G): N 110.370 110.370 106.901 3.469 RESID 35 (G): CA 45.999 45.999 45.261 0.738 RESID 35 (G): H 8.630 8.630 8.484 0.146 RESID 36 (C): N 117.850 117.850 121.614 -3.764 RESID 36 (C): HA 4.684 4.684 4.490 0.194 RESID 36 (C): CA 58.492 58.492 58.603 -0.111 RESID 36 (C): CB 29.919 29.919 28.659 1.260 RESID 36 (C): H 7.855 7.855 8.077 -0.222 RESID 37 (I): N 125.540 125.540 126.689 -1.149 RESID 37 (I): HA 4.604 4.604 4.375 0.229 RESID 37 (I): CA 58.243 58.243 59.882 -1.639 RESID 37 (I): CB 39.328 39.328 39.575 -0.247 RESID 37 (I): H 9.362 9.362 8.463 0.899 RESID 38 (P): HA 4.350 4.350 4.454 -0.104 RESID 38 (P): CA 62.245 62.245 62.551 -0.306 RESID 38 (P): CB 32.460 32.460 32.127 0.333 RESID 39 (L): N 120.950 120.950 124.975 -4.025 RESID 39 (L): HA 3.890 3.890 4.476 -0.586 RESID 39 (L): CA 52.353 52.353 52.788 -0.435 RESID 39 (L): CB 41.378 41.378 40.587 0.790 RESID 39 (L): H 7.503 7.503 8.169 -0.666 RESID 40 (P): HA 4.350 4.350 4.472 -0.122 RESID 40 (P): CA 62.301 62.301 62.457 -0.156 RESID 40 (P): CB 32.248 32.248 32.641 -0.393 RESID 41 (R): N 127.030 127.030 125.106 1.924 RESID 41 (R): HA 3.828 3.828 3.975 -0.147 RESID 41 (R): CA 60.704 60.704 59.545 1.159 RESID 41 (R): CB 30.281 30.281 30.172 0.109 RESID 41 (R): H 8.997 8.997 8.775 0.221 RESID 42 (G): N 106.770 106.770 105.933 0.837 RESID 42 (G): CA 47.505 47.505 46.658 0.847 RESID 42 (G): H 8.820 8.820 8.699 0.121 RESID 43 (Q): N 118.070 118.070 120.735 -2.665 RESID 43 (Q): HA 4.014 4.014 4.094 -0.080 RESID 43 (Q): CA 58.697 58.697 58.840 -0.143 RESID 43 (Q): CB 29.820 29.820 28.748 1.072 RESID 43 (Q): H 7.724 7.724 7.510 0.214 RESID 44 (T): N 115.670 115.670 115.076 0.594 RESID 44 (T): HA 4.220 4.220 3.959 0.261 RESID 44 (T): CA 67.781 67.781 66.814 0.967 RESID 44 (T): CB 67.781 67.781 68.367 -0.586 RESID 44 (T): H 7.641 7.641 7.712 -0.071 RESID 45 (E): N 119.340 119.340 122.134 -2.794 RESID 45 (E): HA 3.750 3.750 4.120 -0.370 RESID 45 (E): CA 59.829 59.829 58.786 1.043 RESID 45 (E): CB 29.325 29.325 29.146 0.179 RESID 45 (E): H 8.412 8.412 8.347 0.065 RESID 46 (K): N 115.700 115.700 118.881 -3.181 RESID 46 (K): HA 4.172 4.172 4.181 -0.009 RESID 46 (K): CA 56.837 56.837 56.381 0.456 RESID 46 (K): CB 33.281 33.281 32.683 0.598 RESID 46 (K): H 7.289 7.289 7.689 -0.400 RESID 47 (A): N 121.880 121.880 123.598 -1.718 RESID 47 (A): HA 4.287 4.287 4.132 0.155 RESID 47 (A): CA 53.101 53.101 52.600 0.501 RESID 47 (A): CB 19.676 19.676 19.366 0.310 RESID 47 (A): H 7.072 7.072 7.667 -0.595 RESID 48 (D): N 121.440 121.440 122.803 -1.363 RESID 48 (D): HA 4.663 4.663 4.422 0.241 RESID 48 (D): CA 52.046 52.046 53.013 -0.967 RESID 48 (D): CB 39.703 39.703 41.828 -2.125 RESID 48 (D): H 8.654 8.654 8.141 0.513 RESID 49 (H): N 112.540 112.540 119.325 -6.785 RESID 49 (H): HA 3.972 3.972 4.267 -0.295 RESID 49 (H): CA 60.276 60.276 59.770 0.506 RESID 49 (H): CB 28.741 28.741 29.392 -0.651 RESID 49 (H): H 8.316 8.316 8.271 0.045 RESID 50 (V): N 117.460 117.460 120.104 -2.644 RESID 50 (V): HA 3.677 3.677 3.746 -0.069 RESID 50 (V): CA 65.823 65.823 66.894 -1.071 RESID 50 (V): CB 31.803 31.803 31.445 0.358 RESID 50 (V): H 7.610 7.610 8.195 -0.585 RESID 51 (D): N 121.430 121.430 119.324 2.106 RESID 51 (D): HA 4.435 4.435 4.358 0.077 RESID 51 (D): CA 56.592 56.592 57.443 -0.851 RESID 51 (D): CB 39.415 39.415 40.052 -0.637 RESID 51 (D): H 8.490 8.490 8.275 0.215 RESID 52 (L): N 121.030 121.030 120.819 0.211 RESID 52 (L): HA 3.967 3.967 3.976 -0.009 RESID 52 (L): CA 57.677 57.677 58.184 -0.507 RESID 52 (L): CB 41.708 41.708 41.629 0.079 RESID 52 (L): H 8.649 8.649 8.476 0.173 RESID 53 (A): N 120.440 120.440 119.106 1.334 RESID 53 (A): HA 3.935 3.935 4.023 -0.088 RESID 53 (A): CA 55.598 55.598 54.972 0.625 RESID 53 (A): CB 18.094 18.094 18.257 -0.163 RESID 53 (A): H 7.423 7.423 7.632 -0.209 RESID 54 (T): N 113.210 113.210 116.321 -3.111 RESID 54 (T): HA 3.712 3.712 4.089 -0.377 RESID 54 (T): CA 66.864 66.864 66.671 0.193 RESID 54 (T): CB 68.868 68.868 68.757 0.111 RESID 54 (T): H 7.683 7.683 7.548 0.135 RESID 55 (L): N 122.800 122.800 123.580 -0.780 RESID 55 (L): HA 4.174 4.174 4.291 -0.117 RESID 55 (L): CA 58.403 58.403 58.016 0.387 RESID 55 (L): CB 43.038 43.038 41.856 1.182 RESID 55 (L): H 8.314 8.314 8.164 0.150 RESID 56 (M): N 115.790 115.790 119.372 -3.582 RESID 56 (M): HA 3.831 3.831 4.109 -0.278 RESID 56 (M): CA 60.849 60.849 59.387 1.462 RESID 56 (M): CB 34.668 34.668 32.589 2.079 RESID 56 (M): H 8.379 8.379 7.626 0.753 RESID 57 (I): N 120.370 120.370 119.208 1.162 RESID 57 (I): HA 3.437 3.437 3.682 -0.245 RESID 57 (I): CA 64.850 64.850 64.776 0.074 RESID 57 (I): CB 38.352 38.352 37.899 0.453 RESID 57 (I): H 8.007 8.007 7.748 0.259 RESID 58 (D): N 122.569 122.569 120.445 2.124 RESID 58 (D): HA 4.347 4.347 4.400 -0.053 RESID 58 (D): CA 56.662 56.662 57.474 -0.812 RESID 58 (D): CB 37.910 37.910 41.398 -3.488 RESID 58 (D): H 9.271 9.271 8.079 1.192 RESID 59 (F): N 114.340 114.340 117.720 -3.380 RESID 59 (F): HA 4.224 4.224 4.422 -0.198 RESID 59 (F): CA 61.376 61.376 60.469 0.907 RESID 59 (F): CB 40.530 40.530 39.371 1.159 RESID 59 (F): H 8.025 8.025 8.265 -0.240 RESID 60 (N): N 112.830 112.830 114.875 -2.045 RESID 60 (N): HA 4.132 4.132 4.785 -0.653 RESID 60 (N): CA 54.614 54.614 53.792 0.822 RESID 60 (N): CB 42.960 42.960 40.778 2.182 RESID 60 (N): H 7.601 7.601 7.790 -0.189 RESID 61 (G): N 110.840 110.840 107.301 3.539 RESID 61 (G): CA 44.742 44.742 44.652 0.090 RESID 61 (G): H 8.626 8.626 7.355 1.271 RESID 62 (E): N 117.990 117.990 122.061 -4.071 RESID 62 (E): HA 3.932 3.932 3.982 -0.050 RESID 62 (E): CA 61.739 61.739 59.385 2.354 RESID 62 (E): CB 30.248 30.248 29.636 0.612 RESID 62 (E): H 8.841 8.841 8.875 -0.034 RESID 63 (E): N 118.090 118.090 119.612 -1.522 RESID 63 (E): HA 4.028 4.028 4.192 -0.164 RESID 63 (E): CA 60.752 60.752 59.216 1.536 RESID 63 (E): CB 28.324 28.324 29.177 -0.853 RESID 63 (E): H 8.535 8.535 8.530 0.005 RESID 64 (K): N 119.720 119.720 119.896 -0.176 RESID 64 (K): HA 4.082 4.082 4.172 -0.090 RESID 64 (K): CA 59.184 59.184 58.744 0.440 RESID 64 (K): CB 31.758 31.758 32.429 -0.671 RESID 64 (K): H 9.107 9.107 8.133 0.974 RESID 65 (A): N 120.030 120.030 121.857 -1.827 RESID 65 (A): HA 3.918 3.918 3.985 -0.067 RESID 65 (A): CA 55.934 55.934 55.051 0.883 RESID 65 (A): CB 19.589 19.589 17.808 1.781 RESID 65 (A): H 8.179 8.179 8.005 0.174 RESID 66 (W): N 116.210 116.210 118.801 -2.591 RESID 66 (W): HA 3.974 3.974 4.217 -0.243 RESID 66 (W): CA 61.302 61.302 60.639 0.663 RESID 66 (W): CB 28.955 28.955 29.296 -0.341 RESID 66 (W): H 7.900 7.900 7.587 0.313 RESID 67 (A): N 119.640 119.640 121.850 -2.210 RESID 67 (A): HA 4.031 4.031 4.045 -0.014 RESID 67 (A): CA 55.612 55.612 55.141 0.471 RESID 67 (A): CB 18.106 18.106 18.233 -0.127 RESID 67 (A): H 7.754 7.754 7.699 0.055 RESID 68 (M): N 118.260 118.260 117.019 1.241 RESID 68 (M): HA 4.262 4.262 4.325 -0.063 RESID 68 (M): CA 58.647 58.647 56.849 1.798 RESID 68 (M): CB 34.369 34.369 31.779 2.590 RESID 68 (M): H 8.500 8.500 7.971 0.529 RESID 69 (A): N 120.358 120.358 122.651 -2.293 RESID 69 (A): HA 3.573 3.573 3.764 -0.191 RESID 69 (A): CA 55.629 55.629 55.146 0.483 RESID 69 (A): CB 17.713 17.713 18.446 -0.733 RESID 69 (A): H 7.922 7.922 8.171 -0.249 RESID 70 (V): N 114.916 114.916 115.649 -0.733 RESID 70 (V): HA 3.403 3.403 4.207 -0.804 RESID 70 (V): CA 67.934 67.934 65.717 2.217 RESID 70 (V): CB 32.288 32.288 31.608 0.680 RESID 70 (V): H 8.202 8.202 8.132 0.070 RESID 71 (W): N 118.400 118.400 121.810 -3.410 RESID 71 (W): HA 4.137 4.137 4.410 -0.273 RESID 71 (W): CA 62.262 62.262 61.371 0.891 RESID 71 (W): CB 29.242 29.242 30.156 -0.914 RESID 71 (W): H 7.806 7.806 7.810 -0.004 RESID 72 (I): N 119.430 119.430 120.641 -1.211 RESID 72 (I): HA 3.122 3.122 3.416 -0.294 RESID 72 (I): CA 65.863 65.863 64.418 1.445 RESID 72 (I): CB 36.670 36.670 37.884 -1.214 RESID 72 (I): H 8.654 8.654 8.180 0.474 RESID 73 (F): N 118.760 118.760 118.143 0.617 RESID 73 (F): HA 4.514 4.514 4.146 0.368 RESID 73 (F): CA 59.154 59.154 60.544 -1.390 RESID 73 (F): CB 37.321 37.321 37.493 -0.172 RESID 73 (F): H 9.015 9.015 7.096 1.919 RESID 74 (A): N 118.190 118.190 120.205 -2.015 RESID 74 (A): HA 3.661 3.661 3.932 -0.271 RESID 74 (A): CA 55.162 55.162 54.623 0.539 RESID 74 (A): CB 17.151 17.151 17.574 -0.423 RESID 74 (A): H 7.363 7.363 7.768 -0.405 RESID 75 (A): N 122.920 122.920 121.468 1.452 RESID 75 (A): HA 3.735 3.735 3.965 -0.230 RESID 75 (A): CA 54.626 54.626 54.212 0.414 RESID 75 (A): CB 17.577 17.577 18.354 -0.777 RESID 75 (A): H 7.640 7.640 7.355 0.285 RESID 76 (I): N 108.850 108.850 112.908 -4.058 RESID 76 (I): HA 4.496 4.496 4.136 0.360 RESID 76 (I): CA 60.678 60.678 60.766 -0.088 RESID 76 (I): CB 37.392 37.392 36.743 0.649 RESID 76 (I): H 7.901 7.901 7.474 0.427 RESID 77 (N): N 116.232 116.232 115.334 0.898 RESID 77 (N): HA 4.258 4.258 4.330 -0.072 RESID 77 (N): CA 55.070 55.070 54.824 0.246 RESID 77 (N): CB 36.918 36.918 36.990 -0.072 RESID 77 (N): H 7.865 7.865 7.819 0.046 RESID 78 (R): N 118.810 118.810 120.667 -1.857 RESID 78 (R): HA 4.968 4.968 4.408 0.560 RESID 78 (R): CA 50.923 50.923 54.391 -3.468 RESID 78 (R): CB 26.617 26.617 29.110 -2.494 RESID 78 (R): H 8.325 8.325 7.804 0.521 RESID 79 (R): N 122.270 122.270 121.430 0.840 RESID 79 (R): HA 3.911 3.911 4.012 -0.101 RESID 79 (R): CA 59.194 59.194 59.582 -0.388 RESID 79 (R): CB 29.558 29.558 30.051 -0.493 RESID 79 (R): H 8.171 8.171 7.729 0.442 RESID 80 (D): N 117.180 117.180 119.216 -2.036 RESID 80 (D): HA 3.859 3.859 4.379 -0.520 RESID 80 (D): CA 56.165 56.165 57.387 -1.222 RESID 80 (D): CB 38.372 38.372 40.221 -1.849 RESID 80 (D): H 9.124 9.124 8.438 0.686 RESID 81 (L): N 120.540 120.540 119.352 1.188 RESID 81 (L): HA 3.839 3.839 4.025 -0.186 RESID 81 (L): CA 56.763 56.763 56.957 -0.194 RESID 81 (L): CB 40.289 40.289 41.907 -1.618 RESID 81 (L): H 7.267 7.267 7.671 -0.404 RESID 82 (Y): N 119.140 119.140 119.652 -0.512 RESID 82 (Y): HA 4.159 4.159 4.162 -0.003 RESID 82 (Y): CA 62.239 62.239 61.522 0.717 RESID 82 (Y): CB 38.691 38.691 38.250 0.441 RESID 82 (Y): H 8.041 8.041 7.972 0.069 RESID 83 (E): N 115.620 115.620 118.120 -2.500 RESID 83 (E): HA 3.696 3.696 3.868 -0.172 RESID 83 (E): CA 59.080 59.080 59.006 0.074 RESID 83 (E): CB 29.137 29.137 29.514 -0.377 RESID 83 (E): H 8.194 8.194 7.699 0.495 RESID 84 (K): N 118.080 118.080 118.829 -0.749 RESID 84 (K): HA 3.917 3.917 4.165 -0.248 RESID 84 (K): CA 59.764 59.764 58.080 1.684 RESID 84 (K): CB 33.374 33.374 32.012 1.362 RESID 84 (K): H 7.446 7.446 7.406 0.040 RESID 85 (A): N 120.470 120.470 122.478 -2.008 RESID 85 (A): HA 4.123 4.123 4.041 0.082 RESID 85 (A): CA 55.110 55.110 54.955 0.155 RESID 85 (A): CB 18.382 18.382 18.112 0.270 RESID 85 (A): H 8.651 8.651 8.498 0.153 RESID 86 (K): N 117.610 117.610 117.141 0.469 RESID 86 (K): HA 4.010 4.010 3.891 0.119 RESID 86 (K): CA 59.169 59.169 58.310 0.859 RESID 86 (K): CB 31.791 31.791 32.111 -0.320 RESID 86 (K): H 8.059 8.059 7.431 0.628 RESID 87 (R): N 116.900 116.900 117.674 -0.774 RESID 87 (R): HA 4.165 4.165 4.185 -0.020 RESID 87 (R): CA 57.700 57.700 58.451 -0.751 RESID 87 (R): CB 30.316 30.316 30.811 -0.495 RESID 87 (R): H 7.196 7.196 7.801 -0.605 RESID 88 (D): N 119.290 119.290 117.246 2.044 RESID 88 (D): HA 4.694 4.694 4.646 0.048 RESID 88 (D): CA 53.669 53.669 54.449 -0.780 RESID 88 (D): CB 42.419 42.419 42.012 0.407 RESID 88 (D): H 7.507 7.507 7.505 0.002 RESID 89 (E): N 119.970 119.970 120.426 -0.456 RESID 89 (E): HA 3.404 3.404 3.869 -0.465 RESID 89 (E): CA 54.435 54.435 54.625 -0.190 RESID 89 (E): CB 28.221 28.221 29.188 -0.967 RESID 89 (E): H 7.337 7.337 7.279 0.058 RESID 90 (P): HA 4.206 4.206 4.288 -0.082 RESID 90 (P): CA 63.256 63.256 62.760 0.496 RESID 90 (P): CB 31.793 31.793 32.157 -0.364 N HA C CA CB H RESID 3 (S): -1.898 0.107 ----- 0.709 -1.098 0.579 RESID 4 (T): 0.675 0.077 ----- -0.985 -0.054 0.204 RESID 5 (R): 1.012 -0.004 ----- -1.145 0.650 0.490 RESID 6 (C): 1.490 -0.030 ----- -0.099 0.659 0.214 RESID 7 (K): 1.027 -0.047 ----- 0.067 0.468 1.292 RESID 8 (L): 0.494 -0.036 ----- 0.298 -0.008 0.221 RESID 9 (A): -2.656 -0.096 ----- 0.268 0.455 0.149 RESID 10 (R): -2.191 -0.098 ----- 0.392 -0.033 -0.211 RESID 11 (Y): -2.532 -0.175 ----- 0.099 -0.391 -0.549 RESID 12 (L): -0.784 -0.155 ----- 0.567 -1.251 -0.311 RESID 13 (E): -0.395 -0.800 ----- -0.435 -1.220 0.110 RESID 14 (D): 0.218 0.248 ----- -0.557 -1.479 -0.569 RESID 15 (L): 0.787 0.077 ----- 0.449 -0.632 0.157 RESID 16 (E): 1.700 0.315 ----- -0.521 -1.828 0.445 RESID 17 (D): -0.639 -0.033 ----- 0.793 -0.069 0.299 RESID 18 (V): -1.658 -0.004 ----- -0.109 0.438 0.505 RESID 19 (D): 0.539 0.150 ----- -0.189 1.718 -0.959 RESID 20 (L): 1.517 0.090 ----- 0.387 -0.457 0.459 RESID 21 (K): -0.050 0.017 ----- 0.477 0.037 0.336 RESID 22 (K): -1.324 0.086 ----- 0.363 1.205 0.239 RESID 23 (F): 3.221 -0.257 ----- -0.412 1.191 0.692 RESID 24 (K): -2.154 -0.328 ----- 1.636 0.571 0.880 RESID 25 (M): -0.483 -0.408 ----- 1.859 -0.062 -0.387 RESID 26 (H): -3.813 -0.179 ----- 1.142 -0.146 -0.408 RESID 27 (L): 0.770 0.111 ----- -0.048 0.685 0.370 RESID 28 (E): 0.133 0.201 ----- -1.451 -0.795 0.076 RESID 29 (D): -2.447 0.206 ----- -2.397 -1.673 -0.169 RESID 30 (Y): 1.849 -0.174 ----- 2.200 0.317 -0.693 RESID 32 (P): ----- 0.036 ----- 0.114 -0.417 ----- RESID 33 (Q): -2.839 -0.098 ----- 0.949 1.287 -0.053 RESID 34 (K): 2.954 0.155 ----- 0.216 1.363 0.083 RESID 35 (G): 3.469 ----- ----- 0.738 ----- 0.146 RESID 36 (C): -3.764 0.194 ----- -0.111 1.260 -0.222 RESID 37 (I): -1.149 0.229 ----- -1.639 -0.247 0.899 RESID 38 (P): ----- -0.104 ----- -0.306 0.333 ----- RESID 39 (L): -4.025 -0.586 ----- -0.435 0.790 -0.666 RESID 40 (P): ----- -0.122 ----- -0.156 -0.393 ----- RESID 41 (R): 1.924 -0.147 ----- 1.159 0.109 0.221 RESID 42 (G): 0.837 ----- ----- 0.847 ----- 0.121 RESID 43 (Q): -2.665 -0.080 ----- -0.143 1.072 0.214 RESID 44 (T): 0.594 0.261 ----- 0.967 -0.586 -0.071 RESID 45 (E): -2.794 -0.370 ----- 1.043 0.179 0.065 RESID 46 (K): -3.181 -0.009 ----- 0.456 0.598 -0.400 RESID 47 (A): -1.718 0.155 ----- 0.501 0.310 -0.595 RESID 48 (D): -1.363 0.241 ----- -0.967 -2.125 0.513 RESID 49 (H): -6.785 -0.295 ----- 0.506 -0.651 0.045 RESID 50 (V): -2.644 -0.069 ----- -1.071 0.358 -0.585 RESID 51 (D): 2.106 0.077 ----- -0.851 -0.637 0.215 RESID 52 (L): 0.211 -0.009 ----- -0.507 0.079 0.173 RESID 53 (A): 1.334 -0.088 ----- 0.625 -0.163 -0.209 RESID 54 (T): -3.111 -0.377 ----- 0.193 0.111 0.135 RESID 55 (L): -0.780 -0.117 ----- 0.387 1.182 0.150 RESID 56 (M): -3.582 -0.278 ----- 1.462 2.079 0.753 RESID 57 (I): 1.162 -0.245 ----- 0.074 0.453 0.259 RESID 58 (D): 2.124 -0.053 ----- -0.812 -3.488 1.192 RESID 59 (F): -3.380 -0.198 ----- 0.907 1.159 -0.240 RESID 60 (N): -2.045 -0.653 ----- 0.822 2.182 -0.189 RESID 61 (G): 3.539 ----- ----- 0.090 ----- 1.271 RESID 62 (E): -4.071 -0.050 ----- 2.354 0.612 -0.034 RESID 63 (E): -1.522 -0.164 ----- 1.536 -0.853 0.005 RESID 64 (K): -0.176 -0.090 ----- 0.440 -0.671 0.974 RESID 65 (A): -1.827 -0.067 ----- 0.883 1.781 0.174 RESID 66 (W): -2.591 -0.243 ----- 0.663 -0.341 0.313 RESID 67 (A): -2.210 -0.014 ----- 0.471 -0.127 0.055 RESID 68 (M): 1.241 -0.063 ----- 1.798 2.590 0.529 RESID 69 (A): -2.293 -0.191 ----- 0.483 -0.733 -0.249 RESID 70 (V): -0.733 -0.804 ----- 2.217 0.680 0.070 RESID 71 (W): -3.410 -0.273 ----- 0.891 -0.914 -0.004 RESID 72 (I): -1.211 -0.294 ----- 1.445 -1.214 0.474 RESID 73 (F): 0.617 0.368 ----- -1.390 -0.172 1.919 RESID 74 (A): -2.015 -0.271 ----- 0.539 -0.423 -0.405 RESID 75 (A): 1.452 -0.230 ----- 0.414 -0.777 0.285 RESID 76 (I): -4.058 0.360 ----- -0.088 0.649 0.427 RESID 77 (N): 0.898 -0.072 ----- 0.246 -0.072 0.046 RESID 78 (R): -1.857 0.560 ----- -3.468 -2.494 0.521 RESID 79 (R): 0.840 -0.101 ----- -0.388 -0.493 0.442 RESID 80 (D): -2.036 -0.520 ----- -1.222 -1.849 0.686 RESID 81 (L): 1.188 -0.186 ----- -0.194 -1.618 -0.404 RESID 82 (Y): -0.512 -0.003 ----- 0.717 0.441 0.069 RESID 83 (E): -2.500 -0.172 ----- 0.074 -0.377 0.495 RESID 84 (K): -0.749 -0.248 ----- 1.684 1.362 0.040 RESID 85 (A): -2.008 0.082 ----- 0.155 0.270 0.153 RESID 86 (K): 0.469 0.119 ----- 0.859 -0.320 0.628 RESID 87 (R): -0.774 -0.020 ----- -0.751 -0.495 -0.605 RESID 88 (D): 2.044 0.048 ----- -0.780 0.407 0.002 RESID 89 (E): -0.456 -0.465 ----- -0.190 -0.967 0.058 RESID 90 (P): ----- -0.082 ----- 0.496 -0.364 ----- DATA CS_STAT_INFO N RMS: 2.179 ppm Count: 83 Average Difference: 0.740 +/- 2.062 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 91 Average Difference: 0.075 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.989 ppm Count: 88 Average Difference: -0.202 +/- 0.973 ppm DATA CS_STAT_INFO CB RMS: 1.051 ppm Count: 85 Average Difference: 0.023 +/- 1.057 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 83 Average Difference: -0.161 +/- 0.488 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.156 4.156 4.613 -0.457 RESID 2 (A): CA 51.703 51.703 51.810 -0.107 RESID 2 (A): CB 19.641 19.641 20.154 -0.513 RESID 3 (S): N 115.850 115.850 117.613 -1.763 RESID 3 (S): HA 4.696 4.696 4.530 0.166 RESID 3 (S): CA 57.756 57.756 58.010 -0.254 RESID 3 (S): CB 64.325 64.325 64.531 -0.206 RESID 3 (S): H 8.757 8.757 8.316 0.441 RESID 4 (T): N 118.590 118.590 123.050 -4.460 RESID 4 (T): HA 4.213 4.213 4.239 -0.026 RESID 4 (T): CA 64.714 64.714 64.844 -0.130 RESID 4 (T): CB 68.864 68.864 69.062 -0.198 RESID 4 (T): H 8.854 8.854 8.808 0.046 RESID 5 (R): N 122.240 122.240 121.700 0.540 RESID 5 (R): HA 3.969 3.969 4.016 -0.047 RESID 5 (R): CA 59.259 59.259 60.135 -0.876 RESID 5 (R): CB 30.271 30.271 29.882 0.389 RESID 5 (R): H 8.535 8.535 8.029 0.506 RESID 6 (C): N 118.400 118.400 116.381 2.019 RESID 6 (C): HA 4.247 4.247 4.197 0.050 RESID 6 (C): CA 61.224 61.224 63.673 -2.449 RESID 6 (C): CB 27.203 27.203 27.528 -0.325 RESID 6 (C): H 8.174 8.174 7.992 0.182 RESID 7 (K): N 123.084 123.084 120.836 2.248 RESID 7 (K): HA 4.068 4.068 4.071 -0.003 RESID 7 (K): CA 59.684 59.684 59.700 -0.016 RESID 7 (K): CB 32.837 32.837 32.436 0.401 RESID 7 (K): H 8.395 8.395 7.429 0.966 RESID 8 (L): N 120.110 120.110 119.759 0.351 RESID 8 (L): HA 3.974 3.974 4.137 -0.163 RESID 8 (L): CA 58.238 58.238 57.790 0.448 RESID 8 (L): CB 41.454 41.454 41.986 -0.532 RESID 8 (L): H 8.546 8.546 8.574 -0.028 RESID 9 (A): N 118.910 118.910 120.098 -1.188 RESID 9 (A): HA 3.876 3.876 4.123 -0.247 RESID 9 (A): CA 55.636 55.636 54.547 1.089 RESID 9 (A): CB 18.575 18.575 18.436 0.139 RESID 9 (A): H 8.076 8.076 7.879 0.197 RESID 10 (R): N 116.760 116.760 119.287 -2.527 RESID 10 (R): HA 3.952 3.952 4.006 -0.054 RESID 10 (R): CA 58.710 58.710 58.914 -0.204 RESID 10 (R): CB 29.724 29.724 30.063 -0.339 RESID 10 (R): H 7.556 7.556 7.769 -0.213 RESID 11 (Y): N 117.102 117.102 119.071 -1.969 RESID 11 (Y): HA 4.347 4.347 4.575 -0.228 RESID 11 (Y): CA 61.698 61.698 61.307 0.391 RESID 11 (Y): CB 38.308 38.308 38.764 -0.456 RESID 11 (Y): H 7.510 7.510 7.922 -0.412 RESID 12 (L): N 116.791 116.791 118.669 -1.878 RESID 12 (L): HA 3.897 3.897 3.921 -0.024 RESID 12 (L): CA 57.576 57.576 57.590 -0.014 RESID 12 (L): CB 40.946 40.946 41.137 -0.191 RESID 12 (L): H 7.893 7.893 7.770 0.123 RESID 13 (E): N 117.866 117.866 116.834 1.032 RESID 13 (E): HA 3.248 3.248 4.130 -0.882 RESID 13 (E): CA 57.666 57.666 57.990 -0.324 RESID 13 (E): CB 28.253 28.253 29.620 -1.367 RESID 13 (E): H 7.975 7.975 7.519 0.456 RESID 14 (D): N 116.190 116.190 117.394 -1.204 RESID 14 (D): HA 4.637 4.637 4.519 0.118 RESID 14 (D): CA 54.135 54.135 54.786 -0.651 RESID 14 (D): CB 38.654 38.654 40.855 -2.201 RESID 14 (D): H 7.293 7.293 7.930 -0.637 RESID 15 (L): N 119.530 119.530 119.674 -0.144 RESID 15 (L): HA 4.309 4.309 4.336 -0.027 RESID 15 (L): CA 54.689 54.689 54.106 0.583 RESID 15 (L): CB 41.930 41.930 42.595 -0.665 RESID 15 (L): H 7.301 7.301 7.205 0.096 RESID 16 (E): N 121.840 121.840 121.718 0.122 RESID 16 (E): HA 4.516 4.516 4.110 0.406 RESID 16 (E): CA 55.806 55.806 56.184 -0.378 RESID 16 (E): CB 29.232 29.232 31.379 -2.147 RESID 16 (E): H 8.837 8.837 8.541 0.296 RESID 17 (D): N 122.070 122.070 122.656 -0.586 RESID 17 (D): HA 4.349 4.349 4.311 0.038 RESID 17 (D): CA 58.768 58.768 58.058 0.710 RESID 17 (D): CB 40.358 40.358 40.816 -0.458 RESID 17 (D): H 8.951 8.951 8.879 0.072 RESID 18 (V): N 118.150 118.150 115.388 2.762 RESID 18 (V): HA 3.859 3.859 3.811 0.048 RESID 18 (V): CA 65.986 65.986 65.634 0.352 RESID 18 (V): CB 31.543 31.543 31.465 0.078 RESID 18 (V): H 8.613 8.613 7.854 0.759 RESID 19 (D): N 120.600 120.600 119.433 1.167 RESID 19 (D): HA 4.706 4.706 4.438 0.268 RESID 19 (D): CA 56.820 56.820 57.118 -0.298 RESID 19 (D): CB 41.858 41.858 40.012 1.846 RESID 19 (D): H 7.358 7.358 8.122 -0.764 RESID 20 (L): N 123.020 123.020 121.820 1.200 RESID 20 (L): HA 4.147 4.147 4.068 0.079 RESID 20 (L): CA 58.115 58.115 57.766 0.350 RESID 20 (L): CB 40.919 40.919 41.910 -0.991 RESID 20 (L): H 8.635 8.635 8.304 0.331 RESID 21 (K): N 119.120 119.120 118.597 0.523 RESID 21 (K): HA 4.032 4.032 3.915 0.117 RESID 21 (K): CA 60.340 60.340 60.061 0.279 RESID 21 (K): CB 32.291 32.291 32.167 0.124 RESID 21 (K): H 7.914 7.914 7.972 -0.058 RESID 22 (K): N 118.660 118.660 119.546 -0.886 RESID 22 (K): HA 4.180 4.180 3.883 0.297 RESID 22 (K): CA 60.179 60.179 58.958 1.221 RESID 22 (K): CB 33.615 33.615 32.020 1.595 RESID 22 (K): H 7.715 7.715 7.383 0.332 RESID 23 (F): N 123.360 123.360 120.773 2.587 RESID 23 (F): HA 3.971 3.971 4.137 -0.166 RESID 23 (F): CA 61.390 61.390 61.358 0.032 RESID 23 (F): CB 40.453 40.453 39.230 1.223 RESID 23 (F): H 9.148 9.148 7.607 1.541 RESID 24 (K): N 117.660 117.660 119.778 -2.118 RESID 24 (K): HA 3.775 3.775 4.082 -0.307 RESID 24 (K): CA 61.215 61.215 59.248 1.968 RESID 24 (K): CB 33.307 33.307 32.184 1.123 RESID 24 (K): H 8.750 8.750 7.632 1.118 RESID 25 (M): N 118.140 118.140 119.197 -1.057 RESID 25 (M): HA 3.955 3.955 4.394 -0.439 RESID 25 (M): CA 59.261 59.261 58.523 0.738 RESID 25 (M): CB 32.276 32.276 32.854 -0.578 RESID 25 (M): H 8.005 8.005 7.801 0.204 RESID 26 (H): N 114.610 114.610 116.927 -2.317 RESID 26 (H): HA 4.321 4.321 4.299 0.022 RESID 26 (H): CA 59.208 59.208 58.292 0.916 RESID 26 (H): CB 29.572 29.572 29.458 0.114 RESID 26 (H): H 7.779 7.779 8.091 -0.312 RESID 27 (L): N 119.460 119.460 118.456 1.004 RESID 27 (L): HA 4.001 4.001 4.063 -0.062 RESID 27 (L): CA 57.746 57.746 57.066 0.680 RESID 27 (L): CB 42.906 42.906 42.175 0.731 RESID 27 (L): H 7.954 7.954 7.697 0.257 RESID 28 (E): N 116.810 116.810 118.510 -1.700 RESID 28 (E): HA 4.303 4.303 4.111 0.192 RESID 28 (E): CA 57.240 57.240 58.676 -1.436 RESID 28 (E): CB 28.501 28.501 29.690 -1.189 RESID 28 (E): H 7.870 7.870 7.666 0.204 RESID 29 (D): N 116.732 116.732 120.090 -3.358 RESID 29 (D): HA 4.868 4.868 4.564 0.304 RESID 29 (D): CA 52.127 52.127 53.761 -1.634 RESID 29 (D): CB 38.930 38.930 40.361 -1.431 RESID 29 (D): H 7.548 7.548 7.615 -0.067 RESID 30 (Y): N 125.460 125.460 122.206 3.254 RESID 30 (Y): HA 4.334 4.334 4.521 -0.187 RESID 30 (Y): CA 58.750 58.750 55.810 2.940 RESID 30 (Y): CB 39.049 39.049 38.567 0.482 RESID 30 (Y): H 6.837 6.837 7.805 -0.968 RESID 32 (P): HA 4.533 4.533 4.456 0.077 RESID 32 (P): CA 63.322 63.322 63.098 0.224 RESID 32 (P): CB 31.329 31.329 32.133 -0.804 RESID 33 (Q): N 120.060 120.060 123.083 -3.023 RESID 33 (Q): HA 4.287 4.287 4.247 0.040 RESID 33 (Q): CA 56.012 56.012 55.684 0.328 RESID 33 (Q): CB 29.730 29.730 29.454 0.275 RESID 33 (Q): H 8.453 8.453 8.722 -0.269 RESID 34 (K): N 121.020 121.020 117.087 3.933 RESID 34 (K): HA 4.127 4.127 4.115 0.012 RESID 34 (K): CA 57.248 57.248 56.787 0.461 RESID 34 (K): CB 31.837 31.837 30.938 0.899 RESID 34 (K): H 8.376 8.376 8.334 0.042 RESID 35 (G): N 110.370 110.370 106.506 3.864 RESID 35 (G): CA 45.999 45.999 45.251 0.748 RESID 35 (G): H 8.630 8.630 8.400 0.230 RESID 36 (C): N 117.850 117.850 119.610 -1.760 RESID 36 (C): HA 4.684 4.684 4.740 -0.056 RESID 36 (C): CA 58.492 58.492 58.852 -0.360 RESID 36 (C): CB 29.919 29.919 29.120 0.798 RESID 36 (C): H 7.855 7.855 7.939 -0.084 RESID 37 (I): N 125.540 125.540 126.723 -1.183 RESID 37 (I): HA 4.604 4.604 4.306 0.298 RESID 37 (I): CA 58.243 58.243 59.707 -1.464 RESID 37 (I): CB 39.328 39.328 38.396 0.932 RESID 37 (I): H 9.362 9.362 8.541 0.821 RESID 38 (P): HA 4.350 4.350 4.444 -0.094 RESID 38 (P): CA 62.245 62.245 62.696 -0.451 RESID 38 (P): CB 32.460 32.460 32.103 0.357 RESID 39 (L): N 120.950 120.950 125.883 -4.933 RESID 39 (L): HA 3.890 3.890 4.430 -0.540 RESID 39 (L): CA 52.353 52.353 52.791 -0.438 RESID 39 (L): CB 41.378 41.378 41.439 -0.061 RESID 39 (L): H 7.503 7.503 8.206 -0.703 RESID 40 (P): HA 4.350 4.350 4.416 -0.066 RESID 40 (P): CA 62.301 62.301 62.703 -0.403 RESID 40 (P): CB 32.248 32.248 32.559 -0.311 RESID 41 (R): N 127.030 127.030 124.927 2.103 RESID 41 (R): HA 3.828 3.828 4.088 -0.260 RESID 41 (R): CA 60.704 60.704 59.765 0.939 RESID 41 (R): CB 30.281 30.281 30.125 0.156 RESID 41 (R): H 8.997 8.997 8.612 0.385 RESID 42 (G): N 106.770 106.770 105.785 0.985 RESID 42 (G): CA 47.505 47.505 46.765 0.740 RESID 42 (G): H 8.820 8.820 8.726 0.094 RESID 43 (Q): N 118.070 118.070 120.494 -2.424 RESID 43 (Q): HA 4.014 4.014 4.172 -0.158 RESID 43 (Q): CA 58.697 58.697 58.567 0.130 RESID 43 (Q): CB 29.820 29.820 28.318 1.502 RESID 43 (Q): H 7.724 7.724 7.452 0.272 RESID 44 (T): N 115.670 115.670 114.954 0.716 RESID 44 (T): HA 4.220 4.220 3.994 0.226 RESID 44 (T): CA 67.781 67.781 65.768 2.013 RESID 44 (T): CB 67.781 67.781 68.551 -0.770 RESID 44 (T): H 7.641 7.641 7.564 0.077 RESID 45 (E): N 119.340 119.340 119.460 -0.120 RESID 45 (E): HA 3.750 3.750 4.135 -0.385 RESID 45 (E): CA 59.829 59.829 58.604 1.225 RESID 45 (E): CB 29.325 29.325 29.287 0.038 RESID 45 (E): H 8.412 8.412 7.948 0.464 RESID 46 (K): N 115.700 115.700 118.449 -2.749 RESID 46 (K): HA 4.172 4.172 4.223 -0.051 RESID 46 (K): CA 56.837 56.837 56.463 0.374 RESID 46 (K): CB 33.281 33.281 33.186 0.095 RESID 46 (K): H 7.289 7.289 7.657 -0.368 RESID 47 (A): N 121.880 121.880 124.075 -2.195 RESID 47 (A): HA 4.287 4.287 4.159 0.128 RESID 47 (A): CA 53.101 53.101 52.212 0.889 RESID 47 (A): CB 19.676 19.676 19.631 0.045 RESID 47 (A): H 7.072 7.072 7.721 -0.649 RESID 48 (D): N 121.440 121.440 126.070 -4.630 RESID 48 (D): HA 4.663 4.663 4.761 -0.098 RESID 48 (D): CA 52.046 52.046 54.063 -2.017 RESID 48 (D): CB 39.703 39.703 43.079 -3.376 RESID 48 (D): H 8.654 8.654 8.939 -0.285 RESID 49 (H): N 112.540 112.540 119.472 -6.932 RESID 49 (H): HA 3.972 3.972 4.250 -0.278 RESID 49 (H): CA 60.276 60.276 59.393 0.883 RESID 49 (H): CB 28.741 28.741 29.048 -0.307 RESID 49 (H): H 8.316 8.316 9.210 -0.894 RESID 50 (V): N 117.460 117.460 120.687 -3.227 RESID 50 (V): HA 3.677 3.677 3.557 0.120 RESID 50 (V): CA 65.823 65.823 66.070 -0.247 RESID 50 (V): CB 31.803 31.803 31.210 0.593 RESID 50 (V): H 7.610 7.610 7.322 0.288 RESID 51 (D): N 121.430 121.430 118.613 2.817 RESID 51 (D): HA 4.435 4.435 4.312 0.123 RESID 51 (D): CA 56.592 56.592 56.644 -0.052 RESID 51 (D): CB 39.415 39.415 39.691 -0.276 RESID 51 (D): H 8.490 8.490 8.057 0.433 RESID 52 (L): N 121.030 121.030 121.273 -0.243 RESID 52 (L): HA 3.967 3.967 3.935 0.032 RESID 52 (L): CA 57.677 57.677 58.340 -0.663 RESID 52 (L): CB 41.708 41.708 41.737 -0.029 RESID 52 (L): H 8.649 8.649 8.368 0.281 RESID 53 (A): N 120.440 120.440 118.653 1.787 RESID 53 (A): HA 3.935 3.935 3.975 -0.040 RESID 53 (A): CA 55.598 55.598 54.836 0.763 RESID 53 (A): CB 18.094 18.094 18.259 -0.165 RESID 53 (A): H 7.423 7.423 7.562 -0.139 RESID 54 (T): N 113.210 113.210 116.342 -3.132 RESID 54 (T): HA 3.712 3.712 4.032 -0.320 RESID 54 (T): CA 66.864 66.864 66.705 0.159 RESID 54 (T): CB 68.868 68.868 68.786 0.082 RESID 54 (T): H 7.683 7.683 7.366 0.317 RESID 55 (L): N 122.800 122.800 122.273 0.527 RESID 55 (L): HA 4.174 4.174 4.100 0.074 RESID 55 (L): CA 58.403 58.403 57.913 0.491 RESID 55 (L): CB 43.038 43.038 41.703 1.335 RESID 55 (L): H 8.314 8.314 8.543 -0.229 RESID 56 (M): N 115.790 115.790 119.730 -3.940 RESID 56 (M): HA 3.831 3.831 4.126 -0.295 RESID 56 (M): CA 60.849 60.849 59.374 1.475 RESID 56 (M): CB 34.668 34.668 32.863 1.805 RESID 56 (M): H 8.379 8.379 7.867 0.512 RESID 57 (I): N 120.370 120.370 114.600 5.770 RESID 57 (I): HA 3.437 3.437 3.915 -0.478 RESID 57 (I): CA 64.850 64.850 63.459 1.391 RESID 57 (I): CB 38.352 38.352 37.946 0.406 RESID 57 (I): H 8.007 8.007 7.428 0.579 RESID 58 (D): N 122.569 122.569 120.130 2.439 RESID 58 (D): HA 4.347 4.347 4.352 -0.005 RESID 58 (D): CA 56.662 56.662 57.481 -0.819 RESID 58 (D): CB 37.910 37.910 41.496 -3.586 RESID 58 (D): H 9.271 9.271 7.988 1.283 RESID 59 (F): N 114.340 114.340 119.006 -4.666 RESID 59 (F): HA 4.224 4.224 4.352 -0.128 RESID 59 (F): CA 61.376 61.376 60.196 1.180 RESID 59 (F): CB 40.530 40.530 39.766 0.764 RESID 59 (F): H 8.025 8.025 8.135 -0.110 RESID 60 (N): N 112.830 112.830 116.348 -3.518 RESID 60 (N): HA 4.132 4.132 4.726 -0.594 RESID 60 (N): CA 54.614 54.614 53.052 1.562 RESID 60 (N): CB 42.960 42.960 40.374 2.586 RESID 60 (N): H 7.601 7.601 7.935 -0.334 RESID 61 (G): N 110.840 110.840 106.115 4.725 RESID 61 (G): CA 44.742 44.742 44.560 0.182 RESID 61 (G): H 8.626 8.626 7.135 1.491 RESID 62 (E): N 117.990 117.990 122.906 -4.916 RESID 62 (E): HA 3.932 3.932 3.848 0.084 RESID 62 (E): CA 61.739 61.739 60.096 1.643 RESID 62 (E): CB 30.248 30.248 29.890 0.357 RESID 62 (E): H 8.841 8.841 8.783 0.058 RESID 63 (E): N 118.090 118.090 119.343 -1.253 RESID 63 (E): HA 4.028 4.028 4.222 -0.194 RESID 63 (E): CA 60.752 60.752 59.690 1.062 RESID 63 (E): CB 28.324 28.324 29.026 -0.702 RESID 63 (E): H 8.535 8.535 8.709 -0.174 RESID 64 (K): N 119.720 119.720 120.030 -0.310 RESID 64 (K): HA 4.082 4.082 4.113 -0.031 RESID 64 (K): CA 59.184 59.184 58.931 0.253 RESID 64 (K): CB 31.758 31.758 32.275 -0.517 RESID 64 (K): H 9.107 9.107 8.191 0.916 RESID 65 (A): N 120.030 120.030 122.322 -2.292 RESID 65 (A): HA 3.918 3.918 4.022 -0.104 RESID 65 (A): CA 55.934 55.934 55.387 0.547 RESID 65 (A): CB 19.589 19.589 18.052 1.537 RESID 65 (A): H 8.179 8.179 8.261 -0.082 RESID 66 (W): N 116.210 116.210 118.945 -2.735 RESID 66 (W): HA 3.974 3.974 4.147 -0.173 RESID 66 (W): CA 61.302 61.302 60.816 0.486 RESID 66 (W): CB 28.955 28.955 29.158 -0.203 RESID 66 (W): H 7.900 7.900 7.557 0.343 RESID 67 (A): N 119.640 119.640 121.684 -2.044 RESID 67 (A): HA 4.031 4.031 4.066 -0.035 RESID 67 (A): CA 55.612 55.612 55.171 0.441 RESID 67 (A): CB 18.106 18.106 18.262 -0.157 RESID 67 (A): H 7.754 7.754 7.760 -0.006 RESID 68 (M): N 118.260 118.260 117.063 1.197 RESID 68 (M): HA 4.262 4.262 4.429 -0.167 RESID 68 (M): CA 58.647 58.647 57.199 1.448 RESID 68 (M): CB 34.369 34.369 32.062 2.307 RESID 68 (M): H 8.500 8.500 7.903 0.597 RESID 69 (A): N 120.358 120.358 123.083 -2.725 RESID 69 (A): HA 3.573 3.573 4.246 -0.673 RESID 69 (A): CA 55.629 55.629 55.289 0.340 RESID 69 (A): CB 17.713 17.713 18.499 -0.786 RESID 69 (A): H 7.922 7.922 8.425 -0.503 RESID 70 (V): N 114.916 114.916 114.899 0.017 RESID 70 (V): HA 3.403 3.403 3.680 -0.277 RESID 70 (V): CA 67.934 67.934 65.640 2.294 RESID 70 (V): CB 32.288 32.288 31.719 0.569 RESID 70 (V): H 8.202 8.202 8.248 -0.046 RESID 71 (W): N 118.400 118.400 121.907 -3.507 RESID 71 (W): HA 4.137 4.137 4.366 -0.229 RESID 71 (W): CA 62.262 62.262 61.399 0.863 RESID 71 (W): CB 29.242 29.242 30.104 -0.862 RESID 71 (W): H 7.806 7.806 7.898 -0.092 RESID 72 (I): N 119.430 119.430 118.815 0.615 RESID 72 (I): HA 3.122 3.122 3.872 -0.750 RESID 72 (I): CA 65.863 65.863 63.814 2.049 RESID 72 (I): CB 36.670 36.670 37.322 -0.652 RESID 72 (I): H 8.654 8.654 8.130 0.524 RESID 73 (F): N 118.760 118.760 119.968 -1.208 RESID 73 (F): HA 4.514 4.514 4.173 0.341 RESID 73 (F): CA 59.154 59.154 60.763 -1.609 RESID 73 (F): CB 37.321 37.321 37.737 -0.416 RESID 73 (F): H 9.015 9.015 7.906 1.109 RESID 74 (A): N 118.190 118.190 120.112 -1.922 RESID 74 (A): HA 3.661 3.661 3.953 -0.292 RESID 74 (A): CA 55.162 55.162 54.806 0.356 RESID 74 (A): CB 17.151 17.151 17.674 -0.523 RESID 74 (A): H 7.363 7.363 7.722 -0.359 RESID 75 (A): N 122.920 122.920 121.420 1.500 RESID 75 (A): HA 3.735 3.735 3.898 -0.163 RESID 75 (A): CA 54.626 54.626 54.037 0.589 RESID 75 (A): CB 17.577 17.577 18.416 -0.839 RESID 75 (A): H 7.640 7.640 7.107 0.533 RESID 76 (I): N 108.850 108.850 114.487 -5.637 RESID 76 (I): HA 4.496 4.496 3.984 0.512 RESID 76 (I): CA 60.678 60.678 61.347 -0.669 RESID 76 (I): CB 37.392 37.392 37.102 0.290 RESID 76 (I): H 7.901 7.901 7.366 0.535 RESID 77 (N): N 116.232 116.232 117.676 -1.444 RESID 77 (N): HA 4.258 4.258 4.336 -0.078 RESID 77 (N): CA 55.070 55.070 54.138 0.932 RESID 77 (N): CB 36.918 36.918 37.639 -0.721 RESID 77 (N): H 7.865 7.865 7.669 0.196 RESID 78 (R): N 118.810 118.810 118.388 0.422 RESID 78 (R): HA 4.968 4.968 4.574 0.394 RESID 78 (R): CA 50.923 50.923 54.964 -4.041 RESID 78 (R): CB 26.617 26.617 30.471 -3.854 RESID 78 (R): H 8.325 8.325 7.530 0.795 RESID 79 (R): N 122.270 122.270 121.127 1.143 RESID 79 (R): HA 3.911 3.911 4.080 -0.169 RESID 79 (R): CA 59.194 59.194 58.982 0.212 RESID 79 (R): CB 29.558 29.558 29.393 0.165 RESID 79 (R): H 8.171 8.171 8.475 -0.304 RESID 80 (D): N 117.180 117.180 120.926 -3.746 RESID 80 (D): HA 3.859 3.859 4.416 -0.557 RESID 80 (D): CA 56.165 56.165 57.862 -1.697 RESID 80 (D): CB 38.372 38.372 40.104 -1.732 RESID 80 (D): H 9.124 9.124 8.372 0.752 RESID 81 (L): N 120.540 120.540 119.617 0.923 RESID 81 (L): HA 3.839 3.839 4.128 -0.289 RESID 81 (L): CA 56.763 56.763 57.127 -0.364 RESID 81 (L): CB 40.289 40.289 42.234 -1.945 RESID 81 (L): H 7.267 7.267 7.783 -0.516 RESID 82 (Y): N 119.140 119.140 119.553 -0.413 RESID 82 (Y): HA 4.159 4.159 4.234 -0.075 RESID 82 (Y): CA 62.239 62.239 61.573 0.666 RESID 82 (Y): CB 38.691 38.691 38.393 0.298 RESID 82 (Y): H 8.041 8.041 8.115 -0.074 RESID 83 (E): N 115.620 115.620 119.536 -3.916 RESID 83 (E): HA 3.696 3.696 3.813 -0.117 RESID 83 (E): CA 59.080 59.080 59.366 -0.286 RESID 83 (E): CB 29.137 29.137 29.331 -0.194 RESID 83 (E): H 8.194 8.194 7.898 0.296 RESID 84 (K): N 118.080 118.080 119.168 -1.088 RESID 84 (K): HA 3.917 3.917 4.110 -0.193 RESID 84 (K): CA 59.764 59.764 59.004 0.760 RESID 84 (K): CB 33.374 33.374 32.673 0.701 RESID 84 (K): H 7.446 7.446 7.438 0.008 RESID 85 (A): N 120.470 120.470 121.392 -0.922 RESID 85 (A): HA 4.123 4.123 3.981 0.142 RESID 85 (A): CA 55.110 55.110 54.900 0.210 RESID 85 (A): CB 18.382 18.382 18.267 0.115 RESID 85 (A): H 8.651 8.651 8.340 0.311 RESID 86 (K): N 117.610 117.610 117.729 -0.119 RESID 86 (K): HA 4.010 4.010 3.814 0.196 RESID 86 (K): CA 59.169 59.169 57.958 1.211 RESID 86 (K): CB 31.791 31.791 32.139 -0.348 RESID 86 (K): H 8.059 8.059 7.712 0.347 RESID 87 (R): N 116.900 116.900 116.263 0.637 RESID 87 (R): HA 4.165 4.165 4.140 0.025 RESID 87 (R): CA 57.700 57.700 58.487 -0.787 RESID 87 (R): CB 30.316 30.316 30.717 -0.401 RESID 87 (R): H 7.196 7.196 7.767 -0.571 RESID 88 (D): N 119.290 119.290 117.101 2.189 RESID 88 (D): HA 4.694 4.694 4.696 -0.002 RESID 88 (D): CA 53.669 53.669 54.283 -0.614 RESID 88 (D): CB 42.419 42.419 41.745 0.674 RESID 88 (D): H 7.507 7.507 7.604 -0.097 RESID 89 (E): N 119.970 119.970 121.635 -1.665 RESID 89 (E): HA 3.404 3.404 3.967 -0.563 RESID 89 (E): CA 54.435 54.435 54.912 -0.477 RESID 89 (E): CB 28.221 28.221 29.827 -1.606 RESID 89 (E): H 7.337 7.337 7.375 -0.038 RESID 90 (P): HA 4.206 4.206 4.422 -0.216 RESID 90 (P): CA 63.256 63.256 62.401 0.855 RESID 90 (P): CB 31.793 31.793 32.334 -0.541 N HA C CA CB H RESID 3 (S): -1.763 0.166 ----- -0.254 -0.206 0.441 RESID 4 (T): -4.460 -0.026 ----- -0.130 -0.198 0.046 RESID 5 (R): 0.540 -0.047 ----- -0.876 0.389 0.506 RESID 6 (C): 2.019 0.050 ----- -2.449 -0.325 0.182 RESID 7 (K): 2.248 -0.003 ----- -0.016 0.401 0.966 RESID 8 (L): 0.351 -0.163 ----- 0.448 -0.532 -0.028 RESID 9 (A): -1.188 -0.247 ----- 1.089 0.139 0.197 RESID 10 (R): -2.527 -0.054 ----- -0.204 -0.339 -0.213 RESID 11 (Y): -1.969 -0.228 ----- 0.391 -0.456 -0.412 RESID 12 (L): -1.878 -0.024 ----- -0.014 -0.191 0.123 RESID 13 (E): 1.032 -0.882 ----- -0.324 -1.367 0.456 RESID 14 (D): -1.204 0.118 ----- -0.651 -2.201 -0.637 RESID 15 (L): -0.144 -0.027 ----- 0.583 -0.665 0.096 RESID 16 (E): 0.122 0.406 ----- -0.378 -2.147 0.296 RESID 17 (D): -0.586 0.038 ----- 0.710 -0.458 0.072 RESID 18 (V): 2.762 0.048 ----- 0.352 0.078 0.759 RESID 19 (D): 1.167 0.268 ----- -0.298 1.846 -0.764 RESID 20 (L): 1.200 0.079 ----- 0.350 -0.991 0.331 RESID 21 (K): 0.523 0.117 ----- 0.279 0.124 -0.058 RESID 22 (K): -0.886 0.297 ----- 1.221 1.595 0.332 RESID 23 (F): 2.587 -0.166 ----- 0.032 1.223 1.541 RESID 24 (K): -2.118 -0.307 ----- 1.968 1.123 1.118 RESID 25 (M): -1.057 -0.439 ----- 0.738 -0.578 0.204 RESID 26 (H): -2.317 0.022 ----- 0.916 0.114 -0.312 RESID 27 (L): 1.004 -0.062 ----- 0.680 0.731 0.257 RESID 28 (E): -1.700 0.192 ----- -1.436 -1.189 0.204 RESID 29 (D): -3.358 0.304 ----- -1.634 -1.431 -0.067 RESID 30 (Y): 3.254 -0.187 ----- 2.940 0.482 -0.968 RESID 32 (P): ----- 0.077 ----- 0.224 -0.804 ----- RESID 33 (Q): -3.023 0.040 ----- 0.328 0.275 -0.269 RESID 34 (K): 3.933 0.012 ----- 0.461 0.899 0.042 RESID 35 (G): 3.864 ----- ----- 0.748 ----- 0.230 RESID 36 (C): -1.760 -0.056 ----- -0.360 0.798 -0.084 RESID 37 (I): -1.183 0.298 ----- -1.464 0.932 0.821 RESID 38 (P): ----- -0.094 ----- -0.451 0.357 ----- RESID 39 (L): -4.933 -0.540 ----- -0.438 -0.061 -0.703 RESID 40 (P): ----- -0.066 ----- -0.403 -0.311 ----- RESID 41 (R): 2.103 -0.260 ----- 0.939 0.156 0.385 RESID 42 (G): 0.985 ----- ----- 0.740 ----- 0.094 RESID 43 (Q): -2.424 -0.158 ----- 0.130 1.502 0.272 RESID 44 (T): 0.716 0.226 ----- 2.013 -0.770 0.077 RESID 45 (E): -0.120 -0.385 ----- 1.225 0.038 0.464 RESID 46 (K): -2.749 -0.051 ----- 0.374 0.095 -0.368 RESID 47 (A): -2.195 0.128 ----- 0.889 0.045 -0.649 RESID 48 (D): -4.630 -0.098 ----- -2.017 -3.376 -0.285 RESID 49 (H): -6.932 -0.278 ----- 0.883 -0.307 -0.894 RESID 50 (V): -3.227 0.120 ----- -0.247 0.593 0.288 RESID 51 (D): 2.817 0.123 ----- -0.052 -0.276 0.433 RESID 52 (L): -0.243 0.032 ----- -0.663 -0.029 0.281 RESID 53 (A): 1.787 -0.040 ----- 0.763 -0.165 -0.139 RESID 54 (T): -3.132 -0.320 ----- 0.159 0.082 0.317 RESID 55 (L): 0.527 0.074 ----- 0.491 1.335 -0.229 RESID 56 (M): -3.940 -0.295 ----- 1.475 1.805 0.512 RESID 57 (I): 5.770 -0.478 ----- 1.391 0.406 0.579 RESID 58 (D): 2.439 -0.005 ----- -0.819 -3.586 1.283 RESID 59 (F): -4.666 -0.128 ----- 1.180 0.764 -0.110 RESID 60 (N): -3.518 -0.594 ----- 1.562 2.586 -0.334 RESID 61 (G): 4.725 ----- ----- 0.182 ----- 1.491 RESID 62 (E): -4.916 0.084 ----- 1.643 0.357 0.058 RESID 63 (E): -1.253 -0.194 ----- 1.062 -0.702 -0.174 RESID 64 (K): -0.310 -0.031 ----- 0.253 -0.517 0.916 RESID 65 (A): -2.292 -0.104 ----- 0.547 1.537 -0.082 RESID 66 (W): -2.735 -0.173 ----- 0.486 -0.203 0.343 RESID 67 (A): -2.044 -0.035 ----- 0.441 -0.157 -0.006 RESID 68 (M): 1.197 -0.167 ----- 1.448 2.307 0.597 RESID 69 (A): -2.725 -0.673 ----- 0.340 -0.786 -0.503 RESID 70 (V): 0.017 -0.277 ----- 2.294 0.569 -0.046 RESID 71 (W): -3.507 -0.229 ----- 0.863 -0.862 -0.092 RESID 72 (I): 0.615 -0.750 ----- 2.049 -0.652 0.524 RESID 73 (F): -1.208 0.341 ----- -1.609 -0.416 1.109 RESID 74 (A): -1.922 -0.292 ----- 0.356 -0.523 -0.359 RESID 75 (A): 1.500 -0.163 ----- 0.589 -0.839 0.533 RESID 76 (I): -5.637 0.512 ----- -0.669 0.290 0.535 RESID 77 (N): -1.444 -0.078 ----- 0.932 -0.721 0.196 RESID 78 (R): 0.422 0.394 ----- -4.041 -3.854 0.795 RESID 79 (R): 1.143 -0.169 ----- 0.212 0.165 -0.304 RESID 80 (D): -3.746 -0.557 ----- -1.697 -1.732 0.752 RESID 81 (L): 0.923 -0.289 ----- -0.364 -1.945 -0.516 RESID 82 (Y): -0.413 -0.075 ----- 0.666 0.298 -0.074 RESID 83 (E): -3.916 -0.117 ----- -0.286 -0.194 0.296 RESID 84 (K): -1.088 -0.193 ----- 0.760 0.701 0.008 RESID 85 (A): -0.922 0.142 ----- 0.210 0.115 0.311 RESID 86 (K): -0.119 0.196 ----- 1.211 -0.348 0.347 RESID 87 (R): 0.637 0.025 ----- -0.787 -0.401 -0.571 RESID 88 (D): 2.189 -0.002 ----- -0.614 0.674 -0.097 RESID 89 (E): -1.665 -0.563 ----- -0.477 -1.606 -0.038 RESID 90 (P): ----- -0.216 ----- 0.855 -0.541 ----- DATA CS_STAT_INFO N RMS: 2.593 ppm Count: 83 Average Difference: 0.730 +/- 2.503 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 91 Average Difference: 0.084 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.081 ppm Count: 88 Average Difference: -0.225 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 1.135 ppm Count: 85 Average Difference: 0.148 +/- 1.132 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 83 Average Difference: -0.152 +/- 0.507 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.156 4.156 4.438 -0.282 RESID 2 (A): CA 51.703 51.703 51.861 -0.158 RESID 2 (A): CB 19.641 19.641 19.424 0.217 RESID 3 (S): N 115.850 115.850 115.927 -0.077 RESID 3 (S): HA 4.696 4.696 4.432 0.264 RESID 3 (S): CA 57.756 57.756 57.727 0.029 RESID 3 (S): CB 64.325 64.325 64.482 -0.157 RESID 3 (S): H 8.757 8.757 8.646 0.111 RESID 4 (T): N 118.590 118.590 121.589 -2.999 RESID 4 (T): HA 4.213 4.213 4.104 0.109 RESID 4 (T): CA 64.714 64.714 65.342 -0.628 RESID 4 (T): CB 68.864 68.864 68.937 -0.073 RESID 4 (T): H 8.854 8.854 8.719 0.135 RESID 5 (R): N 122.240 122.240 121.580 0.660 RESID 5 (R): HA 3.969 3.969 3.887 0.082 RESID 5 (R): CA 59.259 59.259 59.860 -0.601 RESID 5 (R): CB 30.271 30.271 29.664 0.607 RESID 5 (R): H 8.535 8.535 7.790 0.745 RESID 6 (C): N 118.400 118.400 116.258 2.142 RESID 6 (C): HA 4.247 4.247 4.251 -0.004 RESID 6 (C): CA 61.224 61.224 62.555 -1.331 RESID 6 (C): CB 27.203 27.203 27.305 -0.102 RESID 6 (C): H 8.174 8.174 7.879 0.295 RESID 7 (K): N 123.084 123.084 121.898 1.186 RESID 7 (K): HA 4.068 4.068 4.180 -0.112 RESID 7 (K): CA 59.684 59.684 58.896 0.788 RESID 7 (K): CB 32.837 32.837 32.213 0.624 RESID 7 (K): H 8.395 8.395 7.612 0.783 RESID 8 (L): N 120.110 120.110 119.348 0.762 RESID 8 (L): HA 3.974 3.974 3.852 0.122 RESID 8 (L): CA 58.238 58.238 57.601 0.637 RESID 8 (L): CB 41.454 41.454 41.651 -0.197 RESID 8 (L): H 8.546 8.546 8.002 0.544 RESID 9 (A): N 118.910 118.910 121.791 -2.881 RESID 9 (A): HA 3.876 3.876 3.931 -0.055 RESID 9 (A): CA 55.636 55.636 54.831 0.805 RESID 9 (A): CB 18.575 18.575 18.211 0.364 RESID 9 (A): H 8.076 8.076 7.974 0.102 RESID 10 (R): N 116.760 116.760 117.925 -1.165 RESID 10 (R): HA 3.952 3.952 4.089 -0.137 RESID 10 (R): CA 58.710 58.710 59.327 -0.617 RESID 10 (R): CB 29.724 29.724 30.161 -0.437 RESID 10 (R): H 7.556 7.556 7.587 -0.031 RESID 11 (Y): N 117.102 117.102 120.443 -3.341 RESID 11 (Y): HA 4.347 4.347 4.460 -0.113 RESID 11 (Y): CA 61.698 61.698 60.488 1.210 RESID 11 (Y): CB 38.308 38.308 38.111 0.197 RESID 11 (Y): H 7.510 7.510 7.689 -0.179 RESID 12 (L): N 116.791 116.791 117.991 -1.200 RESID 12 (L): HA 3.897 3.897 3.872 0.025 RESID 12 (L): CA 57.576 57.576 57.580 -0.004 RESID 12 (L): CB 40.946 40.946 41.175 -0.229 RESID 12 (L): H 7.893 7.893 7.851 0.042 RESID 13 (E): N 117.866 117.866 117.959 -0.093 RESID 13 (E): HA 3.248 3.248 4.088 -0.840 RESID 13 (E): CA 57.666 57.666 57.916 -0.250 RESID 13 (E): CB 28.253 28.253 29.347 -1.094 RESID 13 (E): H 7.975 7.975 7.468 0.507 RESID 14 (D): N 116.190 116.190 117.339 -1.149 RESID 14 (D): HA 4.637 4.637 4.483 0.154 RESID 14 (D): CA 54.135 54.135 54.884 -0.749 RESID 14 (D): CB 38.654 38.654 40.581 -1.927 RESID 14 (D): H 7.293 7.293 8.011 -0.718 RESID 15 (L): N 119.530 119.530 119.890 -0.360 RESID 15 (L): HA 4.309 4.309 4.381 -0.072 RESID 15 (L): CA 54.689 54.689 53.743 0.946 RESID 15 (L): CB 41.930 41.930 44.016 -2.086 RESID 15 (L): H 7.301 7.301 7.170 0.131 RESID 16 (E): N 121.840 121.840 120.618 1.222 RESID 16 (E): HA 4.516 4.516 4.110 0.406 RESID 16 (E): CA 55.806 55.806 56.321 -0.515 RESID 16 (E): CB 29.232 29.232 31.144 -1.912 RESID 16 (E): H 8.837 8.837 8.603 0.234 RESID 17 (D): N 122.070 122.070 122.280 -0.210 RESID 17 (D): HA 4.349 4.349 4.311 0.038 RESID 17 (D): CA 58.768 58.768 57.429 1.339 RESID 17 (D): CB 40.358 40.358 40.465 -0.107 RESID 17 (D): H 8.951 8.951 8.829 0.122 RESID 18 (V): N 118.150 118.150 119.193 -1.043 RESID 18 (V): HA 3.859 3.859 3.778 0.081 RESID 18 (V): CA 65.986 65.986 65.579 0.407 RESID 18 (V): CB 31.543 31.543 31.891 -0.348 RESID 18 (V): H 8.613 8.613 7.893 0.720 RESID 19 (D): N 120.600 120.600 118.695 1.905 RESID 19 (D): HA 4.706 4.706 4.394 0.312 RESID 19 (D): CA 56.820 56.820 57.255 -0.435 RESID 19 (D): CB 41.858 41.858 39.957 1.901 RESID 19 (D): H 7.358 7.358 8.485 -1.127 RESID 20 (L): N 123.020 123.020 120.128 2.892 RESID 20 (L): HA 4.147 4.147 4.126 0.021 RESID 20 (L): CA 58.115 58.115 57.483 0.632 RESID 20 (L): CB 40.919 40.919 42.152 -1.233 RESID 20 (L): H 8.635 8.635 7.785 0.850 RESID 21 (K): N 119.120 119.120 119.096 0.024 RESID 21 (K): HA 4.032 4.032 3.978 0.054 RESID 21 (K): CA 60.340 60.340 59.991 0.349 RESID 21 (K): CB 32.291 32.291 32.128 0.163 RESID 21 (K): H 7.914 7.914 7.614 0.300 RESID 22 (K): N 118.660 118.660 118.159 0.501 RESID 22 (K): HA 4.180 4.180 3.952 0.228 RESID 22 (K): CA 60.179 60.179 58.925 1.254 RESID 22 (K): CB 33.615 33.615 31.952 1.663 RESID 22 (K): H 7.715 7.715 7.378 0.337 RESID 23 (F): N 123.360 123.360 120.942 2.418 RESID 23 (F): HA 3.971 3.971 4.056 -0.085 RESID 23 (F): CA 61.390 61.390 61.453 -0.063 RESID 23 (F): CB 40.453 40.453 39.325 1.128 RESID 23 (F): H 9.148 9.148 7.588 1.560 RESID 24 (K): N 117.660 117.660 120.204 -2.544 RESID 24 (K): HA 3.775 3.775 4.126 -0.351 RESID 24 (K): CA 61.215 61.215 59.255 1.960 RESID 24 (K): CB 33.307 33.307 32.482 0.825 RESID 24 (K): H 8.750 8.750 7.656 1.094 RESID 25 (M): N 118.140 118.140 118.667 -0.527 RESID 25 (M): HA 3.955 3.955 4.201 -0.246 RESID 25 (M): CA 59.261 59.261 57.641 1.620 RESID 25 (M): CB 32.276 32.276 32.225 0.051 RESID 25 (M): H 8.005 8.005 8.080 -0.075 RESID 26 (H): N 114.610 114.610 117.386 -2.776 RESID 26 (H): HA 4.321 4.321 4.498 -0.177 RESID 26 (H): CA 59.208 59.208 57.619 1.589 RESID 26 (H): CB 29.572 29.572 29.359 0.213 RESID 26 (H): H 7.779 7.779 7.951 -0.172 RESID 27 (L): N 119.460 119.460 119.758 -0.298 RESID 27 (L): HA 4.001 4.001 4.214 -0.213 RESID 27 (L): CA 57.746 57.746 56.330 1.416 RESID 27 (L): CB 42.906 42.906 41.070 1.836 RESID 27 (L): H 7.954 7.954 7.681 0.273 RESID 28 (E): N 116.810 116.810 118.093 -1.283 RESID 28 (E): HA 4.303 4.303 4.085 0.218 RESID 28 (E): CA 57.240 57.240 58.351 -1.111 RESID 28 (E): CB 28.501 28.501 30.134 -1.633 RESID 28 (E): H 7.870 7.870 8.479 -0.609 RESID 29 (D): N 116.732 116.732 116.024 0.708 RESID 29 (D): HA 4.868 4.868 4.740 0.128 RESID 29 (D): CA 52.127 52.127 52.231 -0.104 RESID 29 (D): CB 38.930 38.930 39.559 -0.629 RESID 29 (D): H 7.548 7.548 7.449 0.099 RESID 30 (Y): N 125.460 125.460 122.329 3.131 RESID 30 (Y): HA 4.334 4.334 4.354 -0.020 RESID 30 (Y): CA 58.750 58.750 57.364 1.386 RESID 30 (Y): CB 39.049 39.049 39.300 -0.251 RESID 30 (Y): H 6.837 6.837 7.580 -0.743 RESID 32 (P): HA 4.533 4.533 4.547 -0.014 RESID 32 (P): CA 63.322 63.322 62.976 0.346 RESID 32 (P): CB 31.329 31.329 32.363 -1.034 RESID 33 (Q): N 120.060 120.060 122.929 -2.869 RESID 33 (Q): HA 4.287 4.287 4.310 -0.023 RESID 33 (Q): CA 56.012 56.012 57.277 -1.265 RESID 33 (Q): CB 29.730 29.730 29.076 0.654 RESID 33 (Q): H 8.453 8.453 8.893 -0.440 RESID 34 (K): N 121.020 121.020 115.323 5.697 RESID 34 (K): HA 4.127 4.127 4.482 -0.355 RESID 34 (K): CA 57.248 57.248 56.478 0.770 RESID 34 (K): CB 31.837 31.837 33.536 -1.699 RESID 34 (K): H 8.376 8.376 8.268 0.108 RESID 35 (G): N 110.370 110.370 109.271 1.099 RESID 35 (G): CA 45.999 45.999 44.764 1.235 RESID 35 (G): H 8.630 8.630 8.610 0.020 RESID 36 (C): N 117.850 117.850 119.190 -1.340 RESID 36 (C): HA 4.684 4.684 4.674 0.010 RESID 36 (C): CA 58.492 58.492 59.355 -0.863 RESID 36 (C): CB 29.919 29.919 28.908 1.011 RESID 36 (C): H 7.855 7.855 8.249 -0.394 RESID 37 (I): N 125.540 125.540 128.258 -2.718 RESID 37 (I): HA 4.604 4.604 4.252 0.352 RESID 37 (I): CA 58.243 58.243 59.386 -1.143 RESID 37 (I): CB 39.328 39.328 38.573 0.755 RESID 37 (I): H 9.362 9.362 8.378 0.984 RESID 38 (P): HA 4.350 4.350 4.431 -0.081 RESID 38 (P): CA 62.245 62.245 62.426 -0.181 RESID 38 (P): CB 32.460 32.460 32.143 0.317 RESID 39 (L): N 120.950 120.950 124.941 -3.991 RESID 39 (L): HA 3.890 3.890 4.335 -0.445 RESID 39 (L): CA 52.353 52.353 52.780 -0.427 RESID 39 (L): CB 41.378 41.378 41.349 0.029 RESID 39 (L): H 7.503 7.503 8.100 -0.597 RESID 40 (P): HA 4.350 4.350 4.443 -0.093 RESID 40 (P): CA 62.301 62.301 62.844 -0.543 RESID 40 (P): CB 32.248 32.248 32.497 -0.249 RESID 41 (R): N 127.030 127.030 124.914 2.116 RESID 41 (R): HA 3.828 3.828 3.990 -0.162 RESID 41 (R): CA 60.704 60.704 59.735 0.969 RESID 41 (R): CB 30.281 30.281 30.110 0.171 RESID 41 (R): H 8.997 8.997 8.730 0.267 RESID 42 (G): N 106.770 106.770 106.831 -0.061 RESID 42 (G): CA 47.505 47.505 46.723 0.782 RESID 42 (G): H 8.820 8.820 8.640 0.180 RESID 43 (Q): N 118.070 118.070 121.486 -3.416 RESID 43 (Q): HA 4.014 4.014 4.049 -0.035 RESID 43 (Q): CA 58.697 58.697 59.009 -0.312 RESID 43 (Q): CB 29.820 29.820 28.785 1.035 RESID 43 (Q): H 7.724 7.724 7.608 0.116 RESID 44 (T): N 115.670 115.670 115.246 0.424 RESID 44 (T): HA 4.220 4.220 3.994 0.226 RESID 44 (T): CA 67.781 67.781 66.385 1.396 RESID 44 (T): CB 67.781 67.781 68.553 -0.772 RESID 44 (T): H 7.641 7.641 7.948 -0.307 RESID 45 (E): N 119.340 119.340 120.487 -1.147 RESID 45 (E): HA 3.750 3.750 4.130 -0.380 RESID 45 (E): CA 59.829 59.829 58.709 1.119 RESID 45 (E): CB 29.325 29.325 28.823 0.502 RESID 45 (E): H 8.412 8.412 8.118 0.294 RESID 46 (K): N 115.700 115.700 119.413 -3.713 RESID 46 (K): HA 4.172 4.172 4.195 -0.023 RESID 46 (K): CA 56.837 56.837 56.624 0.213 RESID 46 (K): CB 33.281 33.281 32.889 0.392 RESID 46 (K): H 7.289 7.289 7.628 -0.339 RESID 47 (A): N 121.880 121.880 123.740 -1.860 RESID 47 (A): HA 4.287 4.287 4.265 0.022 RESID 47 (A): CA 53.101 53.101 52.508 0.593 RESID 47 (A): CB 19.676 19.676 19.447 0.229 RESID 47 (A): H 7.072 7.072 7.762 -0.690 RESID 48 (D): N 121.440 121.440 123.059 -1.619 RESID 48 (D): HA 4.663 4.663 4.650 0.013 RESID 48 (D): CA 52.046 52.046 53.920 -1.874 RESID 48 (D): CB 39.703 39.703 42.049 -2.346 RESID 48 (D): H 8.654 8.654 8.348 0.306 RESID 49 (H): N 112.540 112.540 120.763 -8.223 RESID 49 (H): HA 3.972 3.972 4.203 -0.231 RESID 49 (H): CA 60.276 60.276 59.918 0.358 RESID 49 (H): CB 28.741 28.741 30.317 -1.576 RESID 49 (H): H 8.316 8.316 8.715 -0.399 RESID 50 (V): N 117.460 117.460 118.722 -1.262 RESID 50 (V): HA 3.677 3.677 3.484 0.193 RESID 50 (V): CA 65.823 65.823 65.949 -0.126 RESID 50 (V): CB 31.803 31.803 31.459 0.344 RESID 50 (V): H 7.610 7.610 8.060 -0.450 RESID 51 (D): N 121.430 121.430 119.299 2.131 RESID 51 (D): HA 4.435 4.435 4.354 0.081 RESID 51 (D): CA 56.592 56.592 56.904 -0.312 RESID 51 (D): CB 39.415 39.415 40.579 -1.164 RESID 51 (D): H 8.490 8.490 8.214 0.276 RESID 52 (L): N 121.030 121.030 120.548 0.482 RESID 52 (L): HA 3.967 3.967 3.997 -0.030 RESID 52 (L): CA 57.677 57.677 58.127 -0.450 RESID 52 (L): CB 41.708 41.708 41.115 0.592 RESID 52 (L): H 8.649 8.649 8.447 0.202 RESID 53 (A): N 120.440 120.440 118.871 1.569 RESID 53 (A): HA 3.935 3.935 4.031 -0.096 RESID 53 (A): CA 55.598 55.598 54.798 0.800 RESID 53 (A): CB 18.094 18.094 18.271 -0.177 RESID 53 (A): H 7.423 7.423 7.620 -0.197 RESID 54 (T): N 113.210 113.210 116.268 -3.058 RESID 54 (T): HA 3.712 3.712 4.086 -0.374 RESID 54 (T): CA 66.864 66.864 67.178 -0.314 RESID 54 (T): CB 68.868 68.868 68.505 0.362 RESID 54 (T): H 7.683 7.683 7.508 0.175 RESID 55 (L): N 122.800 122.800 122.099 0.701 RESID 55 (L): HA 4.174 4.174 4.017 0.157 RESID 55 (L): CA 58.403 58.403 58.209 0.194 RESID 55 (L): CB 43.038 43.038 41.323 1.715 RESID 55 (L): H 8.314 8.314 8.227 0.087 RESID 56 (M): N 115.790 115.790 118.670 -2.880 RESID 56 (M): HA 3.831 3.831 4.195 -0.364 RESID 56 (M): CA 60.849 60.849 59.645 1.204 RESID 56 (M): CB 34.668 34.668 32.960 1.708 RESID 56 (M): H 8.379 8.379 7.667 0.712 RESID 57 (I): N 120.370 120.370 120.086 0.284 RESID 57 (I): HA 3.437 3.437 3.911 -0.474 RESID 57 (I): CA 64.850 64.850 64.666 0.184 RESID 57 (I): CB 38.352 38.352 38.116 0.236 RESID 57 (I): H 8.007 8.007 7.644 0.363 RESID 58 (D): N 122.569 122.569 119.639 2.930 RESID 58 (D): HA 4.347 4.347 4.423 -0.076 RESID 58 (D): CA 56.662 56.662 57.326 -0.664 RESID 58 (D): CB 37.910 37.910 41.562 -3.652 RESID 58 (D): H 9.271 9.271 8.038 1.233 RESID 59 (F): N 114.340 114.340 119.194 -4.854 RESID 59 (F): HA 4.224 4.224 4.342 -0.118 RESID 59 (F): CA 61.376 61.376 60.578 0.798 RESID 59 (F): CB 40.530 40.530 39.864 0.666 RESID 59 (F): H 8.025 8.025 8.253 -0.228 RESID 60 (N): N 112.830 112.830 114.323 -1.493 RESID 60 (N): HA 4.132 4.132 4.868 -0.736 RESID 60 (N): CA 54.614 54.614 53.748 0.866 RESID 60 (N): CB 42.960 42.960 40.899 2.061 RESID 60 (N): H 7.601 7.601 7.803 -0.202 RESID 61 (G): N 110.840 110.840 106.204 4.636 RESID 61 (G): CA 44.742 44.742 44.364 0.378 RESID 61 (G): H 8.626 8.626 7.323 1.303 RESID 62 (E): N 117.990 117.990 120.703 -2.713 RESID 62 (E): HA 3.932 3.932 4.091 -0.159 RESID 62 (E): CA 61.739 61.739 59.363 2.376 RESID 62 (E): CB 30.248 30.248 29.836 0.412 RESID 62 (E): H 8.841 8.841 8.895 -0.054 RESID 63 (E): N 118.090 118.090 119.150 -1.060 RESID 63 (E): HA 4.028 4.028 4.209 -0.181 RESID 63 (E): CA 60.752 60.752 59.383 1.369 RESID 63 (E): CB 28.324 28.324 28.998 -0.675 RESID 63 (E): H 8.535 8.535 8.813 -0.278 RESID 64 (K): N 119.720 119.720 119.552 0.168 RESID 64 (K): HA 4.082 4.082 4.179 -0.097 RESID 64 (K): CA 59.184 59.184 58.435 0.749 RESID 64 (K): CB 31.758 31.758 31.737 0.021 RESID 64 (K): H 9.107 9.107 8.326 0.781 RESID 65 (A): N 120.030 120.030 122.821 -2.791 RESID 65 (A): HA 3.918 3.918 4.088 -0.170 RESID 65 (A): CA 55.934 55.934 55.352 0.582 RESID 65 (A): CB 19.589 19.589 18.311 1.278 RESID 65 (A): H 8.179 8.179 7.971 0.207 RESID 66 (W): N 116.210 116.210 119.831 -3.621 RESID 66 (W): HA 3.974 3.974 4.202 -0.228 RESID 66 (W): CA 61.302 61.302 61.768 -0.466 RESID 66 (W): CB 28.955 28.955 29.275 -0.320 RESID 66 (W): H 7.900 7.900 7.731 0.169 RESID 67 (A): N 119.640 119.640 121.486 -1.846 RESID 67 (A): HA 4.031 4.031 3.993 0.038 RESID 67 (A): CA 55.612 55.612 55.173 0.439 RESID 67 (A): CB 18.106 18.106 18.246 -0.140 RESID 67 (A): H 7.754 7.754 7.840 -0.086 RESID 68 (M): N 118.260 118.260 116.834 1.426 RESID 68 (M): HA 4.262 4.262 4.296 -0.034 RESID 68 (M): CA 58.647 58.647 57.333 1.314 RESID 68 (M): CB 34.369 34.369 32.048 2.321 RESID 68 (M): H 8.500 8.500 8.080 0.420 RESID 69 (A): N 120.358 120.358 123.070 -2.712 RESID 69 (A): HA 3.573 3.573 3.893 -0.320 RESID 69 (A): CA 55.629 55.629 54.835 0.794 RESID 69 (A): CB 17.713 17.713 18.205 -0.492 RESID 69 (A): H 7.922 7.922 8.311 -0.389 RESID 70 (V): N 114.916 114.916 117.831 -2.915 RESID 70 (V): HA 3.403 3.403 3.512 -0.109 RESID 70 (V): CA 67.934 67.934 66.322 1.612 RESID 70 (V): CB 32.288 32.288 31.877 0.411 RESID 70 (V): H 8.202 8.202 8.044 0.158 RESID 71 (W): N 118.400 118.400 121.126 -2.726 RESID 71 (W): HA 4.137 4.137 4.214 -0.077 RESID 71 (W): CA 62.262 62.262 61.434 0.829 RESID 71 (W): CB 29.242 29.242 29.627 -0.385 RESID 71 (W): H 7.806 7.806 7.670 0.136 RESID 72 (I): N 119.430 119.430 118.914 0.516 RESID 72 (I): HA 3.122 3.122 3.567 -0.445 RESID 72 (I): CA 65.863 65.863 64.838 1.025 RESID 72 (I): CB 36.670 36.670 37.755 -1.085 RESID 72 (I): H 8.654 8.654 7.473 1.181 RESID 73 (F): N 118.760 118.760 119.039 -0.279 RESID 73 (F): HA 4.514 4.514 4.148 0.366 RESID 73 (F): CA 59.154 59.154 59.822 -0.668 RESID 73 (F): CB 37.321 37.321 37.404 -0.083 RESID 73 (F): H 9.015 9.015 6.904 2.111 RESID 74 (A): N 118.190 118.190 120.242 -2.052 RESID 74 (A): HA 3.661 3.661 3.999 -0.338 RESID 74 (A): CA 55.162 55.162 54.623 0.539 RESID 74 (A): CB 17.151 17.151 17.638 -0.487 RESID 74 (A): H 7.363 7.363 7.715 -0.352 RESID 75 (A): N 122.920 122.920 122.878 0.042 RESID 75 (A): HA 3.735 3.735 3.860 -0.125 RESID 75 (A): CA 54.626 54.626 54.324 0.302 RESID 75 (A): CB 17.577 17.577 18.304 -0.727 RESID 75 (A): H 7.640 7.640 7.154 0.486 RESID 76 (I): N 108.850 108.850 112.251 -3.401 RESID 76 (I): HA 4.496 4.496 4.188 0.308 RESID 76 (I): CA 60.678 60.678 60.495 0.183 RESID 76 (I): CB 37.392 37.392 36.842 0.550 RESID 76 (I): H 7.901 7.901 7.358 0.543 RESID 77 (N): N 116.232 116.232 119.359 -3.127 RESID 77 (N): HA 4.258 4.258 4.353 -0.095 RESID 77 (N): CA 55.070 55.070 54.197 0.873 RESID 77 (N): CB 36.918 36.918 37.949 -1.031 RESID 77 (N): H 7.865 7.865 7.630 0.235 RESID 78 (R): N 118.810 118.810 120.848 -2.038 RESID 78 (R): HA 4.968 4.968 4.452 0.516 RESID 78 (R): CA 50.923 50.923 55.587 -4.664 RESID 78 (R): CB 26.617 26.617 31.318 -4.701 RESID 78 (R): H 8.325 8.325 7.970 0.355 RESID 79 (R): N 122.270 122.270 119.592 2.678 RESID 79 (R): HA 3.911 3.911 3.994 -0.083 RESID 79 (R): CA 59.194 59.194 60.095 -0.901 RESID 79 (R): CB 29.558 29.558 29.955 -0.397 RESID 79 (R): H 8.171 8.171 8.404 -0.233 RESID 80 (D): N 117.180 117.180 118.646 -1.466 RESID 80 (D): HA 3.859 3.859 4.415 -0.556 RESID 80 (D): CA 56.165 56.165 56.465 -0.300 RESID 80 (D): CB 38.372 38.372 40.567 -2.195 RESID 80 (D): H 9.124 9.124 8.128 0.996 RESID 81 (L): N 120.540 120.540 120.130 0.410 RESID 81 (L): HA 3.839 3.839 4.100 -0.261 RESID 81 (L): CA 56.763 56.763 57.056 -0.293 RESID 81 (L): CB 40.289 40.289 41.661 -1.372 RESID 81 (L): H 7.267 7.267 8.337 -1.070 RESID 82 (Y): N 119.140 119.140 120.447 -1.307 RESID 82 (Y): HA 4.159 4.159 4.395 -0.236 RESID 82 (Y): CA 62.239 62.239 60.508 1.731 RESID 82 (Y): CB 38.691 38.691 38.232 0.459 RESID 82 (Y): H 8.041 8.041 8.225 -0.184 RESID 83 (E): N 115.620 115.620 119.183 -3.563 RESID 83 (E): HA 3.696 3.696 3.613 0.083 RESID 83 (E): CA 59.080 59.080 59.377 -0.297 RESID 83 (E): CB 29.137 29.137 29.368 -0.231 RESID 83 (E): H 8.194 8.194 7.760 0.434 RESID 84 (K): N 118.080 118.080 119.039 -0.959 RESID 84 (K): HA 3.917 3.917 4.152 -0.235 RESID 84 (K): CA 59.764 59.764 58.863 0.901 RESID 84 (K): CB 33.374 33.374 32.461 0.913 RESID 84 (K): H 7.446 7.446 7.512 -0.066 RESID 85 (A): N 120.470 120.470 122.698 -2.228 RESID 85 (A): HA 4.123 4.123 4.352 -0.229 RESID 85 (A): CA 55.110 55.110 55.243 -0.133 RESID 85 (A): CB 18.382 18.382 18.742 -0.360 RESID 85 (A): H 8.651 8.651 8.461 0.190 RESID 86 (K): N 117.610 117.610 117.368 0.242 RESID 86 (K): HA 4.010 4.010 4.165 -0.155 RESID 86 (K): CA 59.169 59.169 58.450 0.719 RESID 86 (K): CB 31.791 31.791 32.453 -0.661 RESID 86 (K): H 8.059 8.059 7.738 0.321 RESID 87 (R): N 116.900 116.900 116.308 0.592 RESID 87 (R): HA 4.165 4.165 4.267 -0.102 RESID 87 (R): CA 57.700 57.700 58.350 -0.650 RESID 87 (R): CB 30.316 30.316 30.945 -0.629 RESID 87 (R): H 7.196 7.196 7.660 -0.464 RESID 88 (D): N 119.290 119.290 117.317 1.973 RESID 88 (D): HA 4.694 4.694 4.852 -0.158 RESID 88 (D): CA 53.669 53.669 54.766 -1.097 RESID 88 (D): CB 42.419 42.419 41.918 0.501 RESID 88 (D): H 7.507 7.507 8.065 -0.558 RESID 89 (E): N 119.970 119.970 121.853 -1.883 RESID 89 (E): HA 3.404 3.404 4.370 -0.966 RESID 89 (E): CA 54.435 54.435 54.742 -0.307 RESID 89 (E): CB 28.221 28.221 29.258 -1.037 RESID 89 (E): H 7.337 7.337 7.479 -0.142 RESID 90 (P): HA 4.206 4.206 4.409 -0.203 RESID 90 (P): CA 63.256 63.256 63.022 0.234 RESID 90 (P): CB 31.793 31.793 32.229 -0.436 N HA C CA CB H RESID 3 (S): -0.077 0.264 ----- 0.029 -0.157 0.111 RESID 4 (T): -2.999 0.109 ----- -0.628 -0.073 0.135 RESID 5 (R): 0.660 0.082 ----- -0.601 0.607 0.745 RESID 6 (C): 2.142 -0.004 ----- -1.331 -0.102 0.295 RESID 7 (K): 1.186 -0.112 ----- 0.788 0.624 0.783 RESID 8 (L): 0.762 0.122 ----- 0.637 -0.197 0.544 RESID 9 (A): -2.881 -0.055 ----- 0.805 0.364 0.102 RESID 10 (R): -1.165 -0.137 ----- -0.617 -0.437 -0.031 RESID 11 (Y): -3.341 -0.113 ----- 1.210 0.197 -0.179 RESID 12 (L): -1.200 0.025 ----- -0.004 -0.229 0.042 RESID 13 (E): -0.093 -0.840 ----- -0.250 -1.094 0.507 RESID 14 (D): -1.149 0.154 ----- -0.749 -1.927 -0.718 RESID 15 (L): -0.360 -0.072 ----- 0.946 -2.086 0.131 RESID 16 (E): 1.222 0.406 ----- -0.515 -1.912 0.234 RESID 17 (D): -0.210 0.038 ----- 1.339 -0.107 0.122 RESID 18 (V): -1.043 0.081 ----- 0.407 -0.348 0.720 RESID 19 (D): 1.905 0.312 ----- -0.435 1.901 -1.127 RESID 20 (L): 2.892 0.021 ----- 0.632 -1.233 0.850 RESID 21 (K): 0.024 0.054 ----- 0.349 0.163 0.300 RESID 22 (K): 0.501 0.228 ----- 1.254 1.663 0.337 RESID 23 (F): 2.418 -0.085 ----- -0.063 1.128 1.560 RESID 24 (K): -2.544 -0.351 ----- 1.960 0.825 1.094 RESID 25 (M): -0.527 -0.246 ----- 1.620 0.051 -0.075 RESID 26 (H): -2.776 -0.177 ----- 1.589 0.213 -0.172 RESID 27 (L): -0.298 -0.213 ----- 1.416 1.836 0.273 RESID 28 (E): -1.283 0.218 ----- -1.111 -1.633 -0.609 RESID 29 (D): 0.708 0.128 ----- -0.104 -0.629 0.099 RESID 30 (Y): 3.131 -0.020 ----- 1.386 -0.251 -0.743 RESID 32 (P): ----- -0.014 ----- 0.346 -1.034 ----- RESID 33 (Q): -2.869 -0.023 ----- -1.265 0.654 -0.440 RESID 34 (K): 5.697 -0.355 ----- 0.770 -1.699 0.108 RESID 35 (G): 1.099 ----- ----- 1.235 ----- 0.020 RESID 36 (C): -1.340 0.010 ----- -0.863 1.011 -0.394 RESID 37 (I): -2.718 0.352 ----- -1.143 0.755 0.984 RESID 38 (P): ----- -0.081 ----- -0.181 0.317 ----- RESID 39 (L): -3.991 -0.445 ----- -0.427 0.029 -0.597 RESID 40 (P): ----- -0.093 ----- -0.543 -0.249 ----- RESID 41 (R): 2.116 -0.162 ----- 0.969 0.171 0.267 RESID 42 (G): -0.061 ----- ----- 0.782 ----- 0.180 RESID 43 (Q): -3.416 -0.035 ----- -0.312 1.035 0.116 RESID 44 (T): 0.424 0.226 ----- 1.396 -0.772 -0.307 RESID 45 (E): -1.147 -0.380 ----- 1.119 0.502 0.294 RESID 46 (K): -3.713 -0.023 ----- 0.213 0.392 -0.339 RESID 47 (A): -1.860 0.022 ----- 0.593 0.229 -0.690 RESID 48 (D): -1.619 0.013 ----- -1.874 -2.346 0.306 RESID 49 (H): -8.223 -0.231 ----- 0.358 -1.576 -0.399 RESID 50 (V): -1.262 0.193 ----- -0.126 0.344 -0.450 RESID 51 (D): 2.131 0.081 ----- -0.312 -1.164 0.276 RESID 52 (L): 0.482 -0.030 ----- -0.450 0.592 0.202 RESID 53 (A): 1.569 -0.096 ----- 0.800 -0.177 -0.197 RESID 54 (T): -3.058 -0.374 ----- -0.314 0.362 0.175 RESID 55 (L): 0.701 0.157 ----- 0.194 1.715 0.087 RESID 56 (M): -2.880 -0.364 ----- 1.204 1.708 0.712 RESID 57 (I): 0.284 -0.474 ----- 0.184 0.236 0.363 RESID 58 (D): 2.930 -0.076 ----- -0.664 -3.652 1.233 RESID 59 (F): -4.854 -0.118 ----- 0.798 0.666 -0.228 RESID 60 (N): -1.493 -0.736 ----- 0.866 2.061 -0.202 RESID 61 (G): 4.636 ----- ----- 0.378 ----- 1.303 RESID 62 (E): -2.713 -0.159 ----- 2.376 0.412 -0.054 RESID 63 (E): -1.060 -0.181 ----- 1.369 -0.675 -0.278 RESID 64 (K): 0.168 -0.097 ----- 0.749 0.021 0.781 RESID 65 (A): -2.791 -0.170 ----- 0.582 1.278 0.207 RESID 66 (W): -3.621 -0.228 ----- -0.466 -0.320 0.169 RESID 67 (A): -1.846 0.038 ----- 0.439 -0.140 -0.086 RESID 68 (M): 1.426 -0.034 ----- 1.314 2.321 0.420 RESID 69 (A): -2.712 -0.320 ----- 0.794 -0.492 -0.389 RESID 70 (V): -2.915 -0.109 ----- 1.612 0.411 0.158 RESID 71 (W): -2.726 -0.077 ----- 0.829 -0.385 0.136 RESID 72 (I): 0.516 -0.445 ----- 1.025 -1.085 1.181 RESID 73 (F): -0.279 0.366 ----- -0.668 -0.083 2.111 RESID 74 (A): -2.052 -0.338 ----- 0.539 -0.487 -0.352 RESID 75 (A): 0.042 -0.125 ----- 0.302 -0.727 0.486 RESID 76 (I): -3.401 0.308 ----- 0.183 0.550 0.543 RESID 77 (N): -3.127 -0.095 ----- 0.873 -1.031 0.235 RESID 78 (R): -2.038 0.516 ----- -4.664 -4.701 0.355 RESID 79 (R): 2.678 -0.083 ----- -0.901 -0.397 -0.233 RESID 80 (D): -1.466 -0.556 ----- -0.300 -2.195 0.996 RESID 81 (L): 0.410 -0.261 ----- -0.293 -1.372 -1.070 RESID 82 (Y): -1.307 -0.236 ----- 1.731 0.459 -0.184 RESID 83 (E): -3.563 0.083 ----- -0.297 -0.231 0.434 RESID 84 (K): -0.959 -0.235 ----- 0.901 0.913 -0.066 RESID 85 (A): -2.228 -0.229 ----- -0.133 -0.360 0.190 RESID 86 (K): 0.242 -0.155 ----- 0.719 -0.661 0.321 RESID 87 (R): 0.592 -0.102 ----- -0.650 -0.629 -0.464 RESID 88 (D): 1.973 -0.158 ----- -1.097 0.501 -0.558 RESID 89 (E): -1.883 -0.966 ----- -0.307 -1.037 -0.142 RESID 90 (P): ----- -0.203 ----- 0.234 -0.436 ----- DATA CS_STAT_INFO N RMS: 2.374 ppm Count: 83 Average Difference: 0.741 +/- 2.269 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 91 Average Difference: 0.082 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.024 ppm Count: 88 Average Difference: -0.231 +/- 1.003 ppm DATA CS_STAT_INFO CB RMS: 1.174 ppm Count: 85 Average Difference: 0.154 +/- 1.171 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 83 Average Difference: -0.151 +/- 0.564 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.156 4.156 4.535 -0.379 RESID 2 (A): CA 51.703 51.703 51.896 -0.193 RESID 2 (A): CB 19.641 19.641 20.267 -0.626 RESID 3 (S): N 115.850 115.850 116.821 -0.971 RESID 3 (S): HA 4.696 4.696 4.577 0.119 RESID 3 (S): CA 57.756 57.756 57.920 -0.164 RESID 3 (S): CB 64.325 64.325 65.034 -0.709 RESID 3 (S): H 8.757 8.757 8.142 0.615 RESID 4 (T): N 118.590 118.590 122.258 -3.668 RESID 4 (T): HA 4.213 4.213 4.209 0.004 RESID 4 (T): CA 64.714 64.714 65.019 -0.305 RESID 4 (T): CB 68.864 68.864 68.910 -0.046 RESID 4 (T): H 8.854 8.854 8.767 0.087 RESID 5 (R): N 122.240 122.240 123.135 -0.895 RESID 5 (R): HA 3.969 3.969 4.006 -0.037 RESID 5 (R): CA 59.259 59.259 59.972 -0.713 RESID 5 (R): CB 30.271 30.271 30.192 0.080 RESID 5 (R): H 8.535 8.535 7.794 0.741 RESID 6 (C): N 118.400 118.400 115.248 3.152 RESID 6 (C): HA 4.247 4.247 4.307 -0.060 RESID 6 (C): CA 61.224 61.224 60.808 0.416 RESID 6 (C): CB 27.203 27.203 27.798 -0.595 RESID 6 (C): H 8.174 8.174 7.809 0.365 RESID 7 (K): N 123.084 123.084 122.156 0.928 RESID 7 (K): HA 4.068 4.068 4.032 0.036 RESID 7 (K): CA 59.684 59.684 59.224 0.459 RESID 7 (K): CB 32.837 32.837 32.333 0.504 RESID 7 (K): H 8.395 8.395 7.224 1.171 RESID 8 (L): N 120.110 120.110 119.994 0.116 RESID 8 (L): HA 3.974 3.974 4.146 -0.172 RESID 8 (L): CA 58.238 58.238 57.990 0.248 RESID 8 (L): CB 41.454 41.454 41.877 -0.423 RESID 8 (L): H 8.546 8.546 8.454 0.092 RESID 9 (A): N 118.910 118.910 120.958 -2.048 RESID 9 (A): HA 3.876 3.876 4.032 -0.156 RESID 9 (A): CA 55.636 55.636 54.817 0.819 RESID 9 (A): CB 18.575 18.575 18.319 0.257 RESID 9 (A): H 8.076 8.076 7.622 0.454 RESID 10 (R): N 116.760 116.760 118.422 -1.662 RESID 10 (R): HA 3.952 3.952 3.936 0.016 RESID 10 (R): CA 58.710 58.710 59.454 -0.744 RESID 10 (R): CB 29.724 29.724 30.121 -0.397 RESID 10 (R): H 7.556 7.556 7.757 -0.201 RESID 11 (Y): N 117.102 117.102 118.013 -0.911 RESID 11 (Y): HA 4.347 4.347 4.226 0.121 RESID 11 (Y): CA 61.698 61.698 61.330 0.368 RESID 11 (Y): CB 38.308 38.308 38.576 -0.268 RESID 11 (Y): H 7.510 7.510 7.314 0.196 RESID 12 (L): N 116.791 116.791 116.631 0.160 RESID 12 (L): HA 3.897 3.897 3.767 0.130 RESID 12 (L): CA 57.576 57.576 57.251 0.326 RESID 12 (L): CB 40.946 40.946 41.283 -0.337 RESID 12 (L): H 7.893 7.893 7.627 0.266 RESID 13 (E): N 117.866 117.866 119.188 -1.322 RESID 13 (E): HA 3.248 3.248 3.931 -0.683 RESID 13 (E): CA 57.666 57.666 58.184 -0.518 RESID 13 (E): CB 28.253 28.253 29.760 -1.507 RESID 13 (E): H 7.975 7.975 8.115 -0.140 RESID 14 (D): N 116.190 116.190 117.242 -1.052 RESID 14 (D): HA 4.637 4.637 4.479 0.158 RESID 14 (D): CA 54.135 54.135 54.659 -0.524 RESID 14 (D): CB 38.654 38.654 40.961 -2.307 RESID 14 (D): H 7.293 7.293 7.495 -0.202 RESID 15 (L): N 119.530 119.530 119.241 0.289 RESID 15 (L): HA 4.309 4.309 4.397 -0.088 RESID 15 (L): CA 54.689 54.689 53.908 0.780 RESID 15 (L): CB 41.930 41.930 42.627 -0.697 RESID 15 (L): H 7.301 7.301 7.157 0.144 RESID 16 (E): N 121.840 121.840 120.528 1.312 RESID 16 (E): HA 4.516 4.516 4.148 0.368 RESID 16 (E): CA 55.806 55.806 56.043 -0.237 RESID 16 (E): CB 29.232 29.232 31.022 -1.790 RESID 16 (E): H 8.837 8.837 8.449 0.388 RESID 17 (D): N 122.070 122.070 122.597 -0.527 RESID 17 (D): HA 4.349 4.349 4.378 -0.029 RESID 17 (D): CA 58.768 58.768 57.718 1.050 RESID 17 (D): CB 40.358 40.358 40.635 -0.277 RESID 17 (D): H 8.951 8.951 8.877 0.074 RESID 18 (V): N 118.150 118.150 118.998 -0.848 RESID 18 (V): HA 3.859 3.859 3.793 0.066 RESID 18 (V): CA 65.986 65.986 65.959 0.027 RESID 18 (V): CB 31.543 31.543 32.011 -0.468 RESID 18 (V): H 8.613 8.613 7.767 0.846 RESID 19 (D): N 120.600 120.600 119.396 1.204 RESID 19 (D): HA 4.706 4.706 4.528 0.178 RESID 19 (D): CA 56.820 56.820 56.711 0.109 RESID 19 (D): CB 41.858 41.858 40.550 1.308 RESID 19 (D): H 7.358 7.358 8.434 -1.076 RESID 20 (L): N 123.020 123.020 120.666 2.354 RESID 20 (L): HA 4.147 4.147 3.910 0.237 RESID 20 (L): CA 58.115 58.115 58.110 0.005 RESID 20 (L): CB 40.919 40.919 41.858 -0.939 RESID 20 (L): H 8.635 8.635 8.025 0.610 RESID 21 (K): N 119.120 119.120 118.615 0.505 RESID 21 (K): HA 4.032 4.032 4.039 -0.007 RESID 21 (K): CA 60.340 60.340 60.017 0.323 RESID 21 (K): CB 32.291 32.291 32.178 0.113 RESID 21 (K): H 7.914 7.914 7.712 0.202 RESID 22 (K): N 118.660 118.660 120.808 -2.148 RESID 22 (K): HA 4.180 4.180 4.140 0.040 RESID 22 (K): CA 60.179 60.179 59.873 0.306 RESID 22 (K): CB 33.615 33.615 32.551 1.064 RESID 22 (K): H 7.715 7.715 7.567 0.148 RESID 23 (F): N 123.360 123.360 119.847 3.513 RESID 23 (F): HA 3.971 3.971 4.212 -0.241 RESID 23 (F): CA 61.390 61.390 61.748 -0.358 RESID 23 (F): CB 40.453 40.453 39.293 1.160 RESID 23 (F): H 9.148 9.148 8.775 0.373 RESID 24 (K): N 117.660 117.660 120.022 -2.362 RESID 24 (K): HA 3.775 3.775 4.150 -0.375 RESID 24 (K): CA 61.215 61.215 59.138 2.077 RESID 24 (K): CB 33.307 33.307 32.394 0.913 RESID 24 (K): H 8.750 8.750 7.772 0.978 RESID 25 (M): N 118.140 118.140 120.260 -2.120 RESID 25 (M): HA 3.955 3.955 4.026 -0.071 RESID 25 (M): CA 59.261 59.261 59.198 0.063 RESID 25 (M): CB 32.276 32.276 32.644 -0.368 RESID 25 (M): H 8.005 8.005 8.462 -0.457 RESID 26 (H): N 114.610 114.610 116.463 -1.853 RESID 26 (H): HA 4.321 4.321 4.359 -0.038 RESID 26 (H): CA 59.208 59.208 59.836 -0.627 RESID 26 (H): CB 29.572 29.572 30.266 -0.694 RESID 26 (H): H 7.779 7.779 8.063 -0.284 RESID 27 (L): N 119.460 119.460 119.077 0.383 RESID 27 (L): HA 4.001 4.001 4.145 -0.144 RESID 27 (L): CA 57.746 57.746 57.609 0.137 RESID 27 (L): CB 42.906 42.906 42.410 0.496 RESID 27 (L): H 7.954 7.954 7.579 0.375 RESID 28 (E): N 116.810 116.810 118.347 -1.537 RESID 28 (E): HA 4.303 4.303 4.075 0.228 RESID 28 (E): CA 57.240 57.240 58.566 -1.326 RESID 28 (E): CB 28.501 28.501 29.087 -0.586 RESID 28 (E): H 7.870 7.870 8.298 -0.428 RESID 29 (D): N 116.732 116.732 119.481 -2.749 RESID 29 (D): HA 4.868 4.868 4.509 0.359 RESID 29 (D): CA 52.127 52.127 53.563 -1.436 RESID 29 (D): CB 38.930 38.930 41.029 -2.099 RESID 29 (D): H 7.548 7.548 7.813 -0.265 RESID 30 (Y): N 125.460 125.460 122.119 3.341 RESID 30 (Y): HA 4.334 4.334 4.365 -0.031 RESID 30 (Y): CA 58.750 58.750 56.641 2.109 RESID 30 (Y): CB 39.049 39.049 38.635 0.414 RESID 30 (Y): H 6.837 6.837 7.485 -0.648 RESID 32 (P): HA 4.533 4.533 4.652 -0.119 RESID 32 (P): CA 63.322 63.322 62.880 0.442 RESID 32 (P): CB 31.329 31.329 32.978 -1.649 RESID 33 (Q): N 120.060 120.060 120.044 0.016 RESID 33 (Q): HA 4.287 4.287 4.304 -0.017 RESID 33 (Q): CA 56.012 56.012 57.074 -1.062 RESID 33 (Q): CB 29.730 29.730 29.526 0.204 RESID 33 (Q): H 8.453 8.453 8.821 -0.368 RESID 34 (K): N 121.020 121.020 118.072 2.948 RESID 34 (K): HA 4.127 4.127 4.493 -0.366 RESID 34 (K): CA 57.248 57.248 55.815 1.433 RESID 34 (K): CB 31.837 31.837 32.677 -0.840 RESID 34 (K): H 8.376 8.376 7.957 0.419 RESID 35 (G): N 110.370 110.370 108.843 1.527 RESID 35 (G): CA 45.999 45.999 44.794 1.205 RESID 35 (G): H 8.630 8.630 8.428 0.202 RESID 36 (C): N 117.850 117.850 118.991 -1.141 RESID 36 (C): HA 4.684 4.684 4.431 0.253 RESID 36 (C): CA 58.492 58.492 59.510 -1.018 RESID 36 (C): CB 29.919 29.919 28.500 1.419 RESID 36 (C): H 7.855 7.855 8.015 -0.160 RESID 37 (I): N 125.540 125.540 128.266 -2.726 RESID 37 (I): HA 4.604 4.604 4.417 0.187 RESID 37 (I): CA 58.243 58.243 58.733 -0.490 RESID 37 (I): CB 39.328 39.328 38.915 0.413 RESID 37 (I): H 9.362 9.362 8.368 0.994 RESID 38 (P): HA 4.350 4.350 4.473 -0.123 RESID 38 (P): CA 62.245 62.245 62.319 -0.074 RESID 38 (P): CB 32.460 32.460 32.296 0.164 RESID 39 (L): N 120.950 120.950 123.761 -2.811 RESID 39 (L): HA 3.890 3.890 4.394 -0.504 RESID 39 (L): CA 52.353 52.353 53.119 -0.766 RESID 39 (L): CB 41.378 41.378 40.663 0.715 RESID 39 (L): H 7.503 7.503 8.365 -0.862 RESID 40 (P): HA 4.350 4.350 4.420 -0.070 RESID 40 (P): CA 62.301 62.301 62.593 -0.292 RESID 40 (P): CB 32.248 32.248 32.535 -0.287 RESID 41 (R): N 127.030 127.030 125.613 1.417 RESID 41 (R): HA 3.828 3.828 3.982 -0.154 RESID 41 (R): CA 60.704 60.704 59.845 0.859 RESID 41 (R): CB 30.281 30.281 30.172 0.108 RESID 41 (R): H 8.997 8.997 8.781 0.215 RESID 42 (G): N 106.770 106.770 107.189 -0.419 RESID 42 (G): CA 47.505 47.505 46.685 0.820 RESID 42 (G): H 8.820 8.820 8.583 0.237 RESID 43 (Q): N 118.070 118.070 120.701 -2.631 RESID 43 (Q): HA 4.014 4.014 4.181 -0.167 RESID 43 (Q): CA 58.697 58.697 58.919 -0.222 RESID 43 (Q): CB 29.820 29.820 28.281 1.539 RESID 43 (Q): H 7.724 7.724 8.314 -0.590 RESID 44 (T): N 115.670 115.670 115.419 0.251 RESID 44 (T): HA 4.220 4.220 4.062 0.158 RESID 44 (T): CA 67.781 67.781 66.050 1.731 RESID 44 (T): CB 67.781 67.781 68.707 -0.926 RESID 44 (T): H 7.641 7.641 8.110 -0.469 RESID 45 (E): N 119.340 119.340 121.719 -2.379 RESID 45 (E): HA 3.750 3.750 4.145 -0.395 RESID 45 (E): CA 59.829 59.829 58.633 1.196 RESID 45 (E): CB 29.325 29.325 29.382 -0.057 RESID 45 (E): H 8.412 8.412 8.080 0.332 RESID 46 (K): N 115.700 115.700 117.940 -2.240 RESID 46 (K): HA 4.172 4.172 4.176 -0.004 RESID 46 (K): CA 56.837 56.837 56.611 0.226 RESID 46 (K): CB 33.281 33.281 32.852 0.429 RESID 46 (K): H 7.289 7.289 7.691 -0.402 RESID 47 (A): N 121.880 121.880 122.755 -0.875 RESID 47 (A): HA 4.287 4.287 4.184 0.103 RESID 47 (A): CA 53.101 53.101 52.311 0.790 RESID 47 (A): CB 19.676 19.676 19.344 0.332 RESID 47 (A): H 7.072 7.072 7.480 -0.408 RESID 48 (D): N 121.440 121.440 125.257 -3.817 RESID 48 (D): HA 4.663 4.663 4.546 0.117 RESID 48 (D): CA 52.046 52.046 54.030 -1.984 RESID 48 (D): CB 39.703 39.703 41.877 -2.174 RESID 48 (D): H 8.654 8.654 8.282 0.372 RESID 49 (H): N 112.540 112.540 118.951 -6.411 RESID 49 (H): HA 3.972 3.972 4.136 -0.164 RESID 49 (H): CA 60.276 60.276 59.554 0.722 RESID 49 (H): CB 28.741 28.741 29.692 -0.951 RESID 49 (H): H 8.316 8.316 8.262 0.054 RESID 50 (V): N 117.460 117.460 120.554 -3.094 RESID 50 (V): HA 3.677 3.677 3.750 -0.073 RESID 50 (V): CA 65.823 65.823 66.762 -0.939 RESID 50 (V): CB 31.803 31.803 31.387 0.415 RESID 50 (V): H 7.610 7.610 8.112 -0.502 RESID 51 (D): N 121.430 121.430 119.298 2.132 RESID 51 (D): HA 4.435 4.435 4.367 0.068 RESID 51 (D): CA 56.592 56.592 57.423 -0.832 RESID 51 (D): CB 39.415 39.415 40.373 -0.958 RESID 51 (D): H 8.490 8.490 8.189 0.301 RESID 52 (L): N 121.030 121.030 120.696 0.334 RESID 52 (L): HA 3.967 3.967 4.016 -0.049 RESID 52 (L): CA 57.677 57.677 58.339 -0.662 RESID 52 (L): CB 41.708 41.708 41.566 0.142 RESID 52 (L): H 8.649 8.649 8.668 -0.019 RESID 53 (A): N 120.440 120.440 117.988 2.452 RESID 53 (A): HA 3.935 3.935 4.046 -0.111 RESID 53 (A): CA 55.598 55.598 55.093 0.505 RESID 53 (A): CB 18.094 18.094 17.848 0.246 RESID 53 (A): H 7.423 7.423 7.822 -0.399 RESID 54 (T): N 113.210 113.210 116.762 -3.552 RESID 54 (T): HA 3.712 3.712 4.103 -0.391 RESID 54 (T): CA 66.864 66.864 66.935 -0.071 RESID 54 (T): CB 68.868 68.868 68.623 0.245 RESID 54 (T): H 7.683 7.683 7.628 0.055 RESID 55 (L): N 122.800 122.800 122.651 0.149 RESID 55 (L): HA 4.174 4.174 4.154 0.020 RESID 55 (L): CA 58.403 58.403 58.695 -0.292 RESID 55 (L): CB 43.038 43.038 41.337 1.701 RESID 55 (L): H 8.314 8.314 7.867 0.447 RESID 56 (M): N 115.790 115.790 118.859 -3.069 RESID 56 (M): HA 3.831 3.831 4.097 -0.266 RESID 56 (M): CA 60.849 60.849 59.821 1.028 RESID 56 (M): CB 34.668 34.668 32.803 1.865 RESID 56 (M): H 8.379 8.379 7.769 0.610 RESID 57 (I): N 120.370 120.370 119.346 1.024 RESID 57 (I): HA 3.437 3.437 3.676 -0.239 RESID 57 (I): CA 64.850 64.850 64.765 0.085 RESID 57 (I): CB 38.352 38.352 37.916 0.436 RESID 57 (I): H 8.007 8.007 7.943 0.064 RESID 58 (D): N 122.569 122.569 119.657 2.912 RESID 58 (D): HA 4.347 4.347 4.410 -0.063 RESID 58 (D): CA 56.662 56.662 57.061 -0.399 RESID 58 (D): CB 37.910 37.910 41.169 -3.259 RESID 58 (D): H 9.271 9.271 8.164 1.107 RESID 59 (F): N 114.340 114.340 118.383 -4.043 RESID 59 (F): HA 4.224 4.224 4.444 -0.220 RESID 59 (F): CA 61.376 61.376 59.937 1.439 RESID 59 (F): CB 40.530 40.530 39.992 0.538 RESID 59 (F): H 8.025 8.025 7.993 0.032 RESID 60 (N): N 112.830 112.830 116.173 -3.343 RESID 60 (N): HA 4.132 4.132 4.778 -0.646 RESID 60 (N): CA 54.614 54.614 53.023 1.591 RESID 60 (N): CB 42.960 42.960 40.648 2.312 RESID 60 (N): H 7.601 7.601 7.864 -0.263 RESID 61 (G): N 110.840 110.840 107.845 2.995 RESID 61 (G): CA 44.742 44.742 44.630 0.112 RESID 61 (G): H 8.626 8.626 7.494 1.132 RESID 62 (E): N 117.990 117.990 122.187 -4.197 RESID 62 (E): HA 3.932 3.932 3.995 -0.063 RESID 62 (E): CA 61.739 61.739 59.362 2.377 RESID 62 (E): CB 30.248 30.248 29.681 0.567 RESID 62 (E): H 8.841 8.841 8.897 -0.056 RESID 63 (E): N 118.090 118.090 119.584 -1.494 RESID 63 (E): HA 4.028 4.028 4.217 -0.189 RESID 63 (E): CA 60.752 60.752 59.297 1.455 RESID 63 (E): CB 28.324 28.324 29.095 -0.771 RESID 63 (E): H 8.535 8.535 8.720 -0.185 RESID 64 (K): N 119.720 119.720 119.625 0.095 RESID 64 (K): HA 4.082 4.082 4.193 -0.111 RESID 64 (K): CA 59.184 59.184 58.866 0.318 RESID 64 (K): CB 31.758 31.758 32.362 -0.604 RESID 64 (K): H 9.107 9.107 8.246 0.861 RESID 65 (A): N 120.030 120.030 122.066 -2.036 RESID 65 (A): HA 3.918 3.918 4.041 -0.123 RESID 65 (A): CA 55.934 55.934 55.014 0.919 RESID 65 (A): CB 19.589 19.589 17.946 1.643 RESID 65 (A): H 8.179 8.179 8.041 0.138 RESID 66 (W): N 116.210 116.210 118.894 -2.684 RESID 66 (W): HA 3.974 3.974 4.185 -0.211 RESID 66 (W): CA 61.302 61.302 60.732 0.570 RESID 66 (W): CB 28.955 28.955 29.436 -0.481 RESID 66 (W): H 7.900 7.900 7.596 0.304 RESID 67 (A): N 119.640 119.640 121.349 -1.709 RESID 67 (A): HA 4.031 4.031 3.924 0.107 RESID 67 (A): CA 55.612 55.612 55.066 0.546 RESID 67 (A): CB 18.106 18.106 18.246 -0.140 RESID 67 (A): H 7.754 7.754 7.740 0.014 RESID 68 (M): N 118.260 118.260 117.881 0.379 RESID 68 (M): HA 4.262 4.262 4.214 0.048 RESID 68 (M): CA 58.647 58.647 57.096 1.551 RESID 68 (M): CB 34.369 34.369 32.316 2.053 RESID 68 (M): H 8.500 8.500 8.182 0.318 RESID 69 (A): N 120.358 120.358 122.360 -2.002 RESID 69 (A): HA 3.573 3.573 3.886 -0.313 RESID 69 (A): CA 55.629 55.629 54.809 0.820 RESID 69 (A): CB 17.713 17.713 18.281 -0.568 RESID 69 (A): H 7.922 7.922 7.779 0.143 RESID 70 (V): N 114.916 114.916 118.150 -3.234 RESID 70 (V): HA 3.403 3.403 3.548 -0.145 RESID 70 (V): CA 67.934 67.934 66.327 1.607 RESID 70 (V): CB 32.288 32.288 31.812 0.476 RESID 70 (V): H 8.202 8.202 7.867 0.335 RESID 71 (W): N 118.400 118.400 121.054 -2.654 RESID 71 (W): HA 4.137 4.137 4.187 -0.050 RESID 71 (W): CA 62.262 62.262 61.442 0.820 RESID 71 (W): CB 29.242 29.242 29.614 -0.372 RESID 71 (W): H 7.806 7.806 7.600 0.206 RESID 72 (I): N 119.430 119.430 118.642 0.788 RESID 72 (I): HA 3.122 3.122 3.399 -0.277 RESID 72 (I): CA 65.863 65.863 64.797 1.066 RESID 72 (I): CB 36.670 36.670 37.563 -0.893 RESID 72 (I): H 8.654 8.654 7.430 1.224 RESID 73 (F): N 118.760 118.760 119.088 -0.328 RESID 73 (F): HA 4.514 4.514 4.109 0.405 RESID 73 (F): CA 59.154 59.154 59.900 -0.746 RESID 73 (F): CB 37.321 37.321 37.380 -0.059 RESID 73 (F): H 9.015 9.015 6.908 2.107 RESID 74 (A): N 118.190 118.190 119.884 -1.694 RESID 74 (A): HA 3.661 3.661 3.957 -0.296 RESID 74 (A): CA 55.162 55.162 54.463 0.699 RESID 74 (A): CB 17.151 17.151 17.616 -0.465 RESID 74 (A): H 7.363 7.363 7.679 -0.316 RESID 75 (A): N 122.920 122.920 122.655 0.265 RESID 75 (A): HA 3.735 3.735 3.871 -0.136 RESID 75 (A): CA 54.626 54.626 54.196 0.430 RESID 75 (A): CB 17.577 17.577 18.433 -0.856 RESID 75 (A): H 7.640 7.640 7.285 0.355 RESID 76 (I): N 108.850 108.850 111.682 -2.832 RESID 76 (I): HA 4.496 4.496 4.143 0.353 RESID 76 (I): CA 60.678 60.678 60.450 0.229 RESID 76 (I): CB 37.392 37.392 36.540 0.852 RESID 76 (I): H 7.901 7.901 7.350 0.551 RESID 77 (N): N 116.232 116.232 118.377 -2.145 RESID 77 (N): HA 4.258 4.258 4.333 -0.075 RESID 77 (N): CA 55.070 55.070 54.235 0.835 RESID 77 (N): CB 36.918 36.918 37.432 -0.514 RESID 77 (N): H 7.865 7.865 7.601 0.264 RESID 78 (R): N 118.810 118.810 118.748 0.062 RESID 78 (R): HA 4.968 4.968 4.559 0.409 RESID 78 (R): CA 50.923 50.923 55.314 -4.391 RESID 78 (R): CB 26.617 26.617 31.244 -4.627 RESID 78 (R): H 8.325 8.325 7.829 0.496 RESID 79 (R): N 122.270 122.270 121.531 0.739 RESID 79 (R): HA 3.911 3.911 3.973 -0.062 RESID 79 (R): CA 59.194 59.194 60.026 -0.832 RESID 79 (R): CB 29.558 29.558 29.664 -0.106 RESID 79 (R): H 8.171 8.171 8.739 -0.568 RESID 80 (D): N 117.180 117.180 118.161 -0.981 RESID 80 (D): HA 3.859 3.859 4.588 -0.729 RESID 80 (D): CA 56.165 56.165 56.692 -0.527 RESID 80 (D): CB 38.372 38.372 40.062 -1.690 RESID 80 (D): H 9.124 9.124 8.523 0.601 RESID 81 (L): N 120.540 120.540 120.407 0.133 RESID 81 (L): HA 3.839 3.839 4.013 -0.174 RESID 81 (L): CA 56.763 56.763 57.205 -0.442 RESID 81 (L): CB 40.289 40.289 41.819 -1.530 RESID 81 (L): H 7.267 7.267 8.307 -1.040 RESID 82 (Y): N 119.140 119.140 120.004 -0.864 RESID 82 (Y): HA 4.159 4.159 4.242 -0.083 RESID 82 (Y): CA 62.239 62.239 60.461 1.778 RESID 82 (Y): CB 38.691 38.691 38.206 0.485 RESID 82 (Y): H 8.041 8.041 8.069 -0.028 RESID 83 (E): N 115.620 115.620 119.021 -3.401 RESID 83 (E): HA 3.696 3.696 3.537 0.159 RESID 83 (E): CA 59.080 59.080 59.217 -0.137 RESID 83 (E): CB 29.137 29.137 29.246 -0.109 RESID 83 (E): H 8.194 8.194 7.633 0.561 RESID 84 (K): N 118.080 118.080 119.308 -1.228 RESID 84 (K): HA 3.917 3.917 4.099 -0.182 RESID 84 (K): CA 59.764 59.764 58.569 1.194 RESID 84 (K): CB 33.374 33.374 32.643 0.731 RESID 84 (K): H 7.446 7.446 7.425 0.021 RESID 85 (A): N 120.470 120.470 121.835 -1.365 RESID 85 (A): HA 4.123 4.123 3.888 0.235 RESID 85 (A): CA 55.110 55.110 55.311 -0.201 RESID 85 (A): CB 18.382 18.382 18.446 -0.064 RESID 85 (A): H 8.651 8.651 8.055 0.596 RESID 86 (K): N 117.610 117.610 117.025 0.585 RESID 86 (K): HA 4.010 4.010 3.932 0.078 RESID 86 (K): CA 59.169 59.169 58.528 0.641 RESID 86 (K): CB 31.791 31.791 32.074 -0.283 RESID 86 (K): H 8.059 8.059 7.538 0.521 RESID 87 (R): N 116.900 116.900 118.703 -1.803 RESID 87 (R): HA 4.165 4.165 4.106 0.059 RESID 87 (R): CA 57.700 57.700 58.421 -0.721 RESID 87 (R): CB 30.316 30.316 30.328 -0.012 RESID 87 (R): H 7.196 7.196 7.475 -0.279 RESID 88 (D): N 119.290 119.290 118.088 1.202 RESID 88 (D): HA 4.694 4.694 4.688 0.006 RESID 88 (D): CA 53.669 53.669 54.417 -0.748 RESID 88 (D): CB 42.419 42.419 42.208 0.211 RESID 88 (D): H 7.507 7.507 7.679 -0.172 RESID 89 (E): N 119.970 119.970 121.347 -1.377 RESID 89 (E): HA 3.404 3.404 4.129 -0.725 RESID 89 (E): CA 54.435 54.435 55.014 -0.579 RESID 89 (E): CB 28.221 28.221 30.026 -1.805 RESID 89 (E): H 7.337 7.337 7.339 -0.002 RESID 90 (P): HA 4.206 4.206 4.413 -0.207 RESID 90 (P): CA 63.256 63.256 62.765 0.491 RESID 90 (P): CB 31.793 31.793 32.342 -0.549 N HA C CA CB H RESID 3 (S): -0.971 0.119 ----- -0.164 -0.709 0.615 RESID 4 (T): -3.668 0.004 ----- -0.305 -0.046 0.087 RESID 5 (R): -0.895 -0.037 ----- -0.713 0.080 0.741 RESID 6 (C): 3.152 -0.060 ----- 0.416 -0.595 0.365 RESID 7 (K): 0.928 0.036 ----- 0.459 0.504 1.171 RESID 8 (L): 0.116 -0.172 ----- 0.248 -0.423 0.092 RESID 9 (A): -2.048 -0.156 ----- 0.819 0.257 0.454 RESID 10 (R): -1.662 0.016 ----- -0.744 -0.397 -0.201 RESID 11 (Y): -0.911 0.121 ----- 0.368 -0.268 0.196 RESID 12 (L): 0.160 0.130 ----- 0.326 -0.337 0.266 RESID 13 (E): -1.322 -0.683 ----- -0.518 -1.507 -0.140 RESID 14 (D): -1.052 0.158 ----- -0.524 -2.307 -0.202 RESID 15 (L): 0.289 -0.088 ----- 0.780 -0.697 0.144 RESID 16 (E): 1.312 0.368 ----- -0.237 -1.790 0.388 RESID 17 (D): -0.527 -0.029 ----- 1.050 -0.277 0.074 RESID 18 (V): -0.848 0.066 ----- 0.027 -0.468 0.846 RESID 19 (D): 1.204 0.178 ----- 0.109 1.308 -1.076 RESID 20 (L): 2.354 0.237 ----- 0.005 -0.939 0.610 RESID 21 (K): 0.505 -0.007 ----- 0.323 0.113 0.202 RESID 22 (K): -2.148 0.040 ----- 0.306 1.064 0.148 RESID 23 (F): 3.513 -0.241 ----- -0.358 1.160 0.373 RESID 24 (K): -2.362 -0.375 ----- 2.077 0.913 0.978 RESID 25 (M): -2.120 -0.071 ----- 0.063 -0.368 -0.457 RESID 26 (H): -1.853 -0.038 ----- -0.627 -0.694 -0.284 RESID 27 (L): 0.383 -0.144 ----- 0.137 0.496 0.375 RESID 28 (E): -1.537 0.228 ----- -1.326 -0.586 -0.428 RESID 29 (D): -2.749 0.359 ----- -1.436 -2.099 -0.265 RESID 30 (Y): 3.341 -0.031 ----- 2.109 0.414 -0.648 RESID 32 (P): ----- -0.119 ----- 0.442 -1.649 ----- RESID 33 (Q): 0.016 -0.017 ----- -1.062 0.204 -0.368 RESID 34 (K): 2.948 -0.366 ----- 1.433 -0.840 0.419 RESID 35 (G): 1.527 ----- ----- 1.205 ----- 0.202 RESID 36 (C): -1.141 0.253 ----- -1.018 1.419 -0.160 RESID 37 (I): -2.726 0.187 ----- -0.490 0.413 0.994 RESID 38 (P): ----- -0.123 ----- -0.074 0.164 ----- RESID 39 (L): -2.811 -0.504 ----- -0.766 0.715 -0.862 RESID 40 (P): ----- -0.070 ----- -0.292 -0.287 ----- RESID 41 (R): 1.417 -0.154 ----- 0.859 0.108 0.215 RESID 42 (G): -0.419 ----- ----- 0.820 ----- 0.237 RESID 43 (Q): -2.631 -0.167 ----- -0.222 1.539 -0.590 RESID 44 (T): 0.251 0.158 ----- 1.731 -0.926 -0.469 RESID 45 (E): -2.379 -0.395 ----- 1.196 -0.057 0.332 RESID 46 (K): -2.240 -0.004 ----- 0.226 0.429 -0.402 RESID 47 (A): -0.875 0.103 ----- 0.790 0.332 -0.408 RESID 48 (D): -3.817 0.117 ----- -1.984 -2.174 0.372 RESID 49 (H): -6.411 -0.164 ----- 0.722 -0.951 0.054 RESID 50 (V): -3.094 -0.073 ----- -0.939 0.415 -0.502 RESID 51 (D): 2.132 0.068 ----- -0.832 -0.958 0.301 RESID 52 (L): 0.334 -0.049 ----- -0.662 0.142 -0.019 RESID 53 (A): 2.452 -0.111 ----- 0.505 0.246 -0.399 RESID 54 (T): -3.552 -0.391 ----- -0.071 0.245 0.055 RESID 55 (L): 0.149 0.020 ----- -0.292 1.701 0.447 RESID 56 (M): -3.069 -0.266 ----- 1.028 1.865 0.610 RESID 57 (I): 1.024 -0.239 ----- 0.085 0.436 0.064 RESID 58 (D): 2.912 -0.063 ----- -0.399 -3.259 1.107 RESID 59 (F): -4.043 -0.220 ----- 1.439 0.538 0.032 RESID 60 (N): -3.343 -0.646 ----- 1.591 2.312 -0.263 RESID 61 (G): 2.995 ----- ----- 0.112 ----- 1.132 RESID 62 (E): -4.197 -0.063 ----- 2.377 0.567 -0.056 RESID 63 (E): -1.494 -0.189 ----- 1.455 -0.771 -0.185 RESID 64 (K): 0.095 -0.111 ----- 0.318 -0.604 0.861 RESID 65 (A): -2.036 -0.123 ----- 0.919 1.643 0.138 RESID 66 (W): -2.684 -0.211 ----- 0.570 -0.481 0.304 RESID 67 (A): -1.709 0.107 ----- 0.546 -0.140 0.014 RESID 68 (M): 0.379 0.048 ----- 1.551 2.053 0.318 RESID 69 (A): -2.002 -0.313 ----- 0.820 -0.568 0.143 RESID 70 (V): -3.234 -0.145 ----- 1.607 0.476 0.335 RESID 71 (W): -2.654 -0.050 ----- 0.820 -0.372 0.206 RESID 72 (I): 0.788 -0.277 ----- 1.066 -0.893 1.224 RESID 73 (F): -0.328 0.405 ----- -0.746 -0.059 2.107 RESID 74 (A): -1.694 -0.296 ----- 0.699 -0.465 -0.316 RESID 75 (A): 0.265 -0.136 ----- 0.430 -0.856 0.355 RESID 76 (I): -2.832 0.353 ----- 0.229 0.852 0.551 RESID 77 (N): -2.145 -0.075 ----- 0.835 -0.514 0.264 RESID 78 (R): 0.062 0.409 ----- -4.391 -4.627 0.496 RESID 79 (R): 0.739 -0.062 ----- -0.832 -0.106 -0.568 RESID 80 (D): -0.981 -0.729 ----- -0.527 -1.690 0.601 RESID 81 (L): 0.133 -0.174 ----- -0.442 -1.530 -1.040 RESID 82 (Y): -0.864 -0.083 ----- 1.778 0.485 -0.028 RESID 83 (E): -3.401 0.159 ----- -0.137 -0.109 0.561 RESID 84 (K): -1.228 -0.182 ----- 1.194 0.731 0.021 RESID 85 (A): -1.365 0.235 ----- -0.201 -0.064 0.596 RESID 86 (K): 0.585 0.078 ----- 0.641 -0.283 0.521 RESID 87 (R): -1.803 0.059 ----- -0.721 -0.012 -0.279 RESID 88 (D): 1.202 0.006 ----- -0.748 0.211 -0.172 RESID 89 (E): -1.377 -0.725 ----- -0.579 -1.805 -0.002 RESID 90 (P): ----- -0.207 ----- 0.491 -0.549 ----- DATA CS_STAT_INFO N RMS: 2.159 ppm Count: 83 Average Difference: 0.814 +/- 2.012 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 91 Average Difference: 0.062 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.012 ppm Count: 88 Average Difference: -0.188 +/- 1.000 ppm DATA CS_STAT_INFO CB RMS: 1.126 ppm Count: 85 Average Difference: 0.190 +/- 1.117 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 83 Average Difference: -0.163 +/- 0.531 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.156 4.156 4.441 -0.285 RESID 2 (A): CA 51.703 51.703 52.136 -0.433 RESID 2 (A): CB 19.641 19.641 18.194 1.447 RESID 3 (S): N 115.850 115.850 118.618 -2.768 RESID 3 (S): HA 4.696 4.696 4.488 0.208 RESID 3 (S): CA 57.756 57.756 56.886 0.870 RESID 3 (S): CB 64.325 64.325 64.470 -0.145 RESID 3 (S): H 8.757 8.757 8.256 0.501 RESID 4 (T): N 118.590 118.590 119.910 -1.320 RESID 4 (T): HA 4.213 4.213 4.145 0.068 RESID 4 (T): CA 64.714 64.714 65.385 -0.671 RESID 4 (T): CB 68.864 68.864 68.822 0.042 RESID 4 (T): H 8.854 8.854 8.631 0.223 RESID 5 (R): N 122.240 122.240 120.959 1.281 RESID 5 (R): HA 3.969 3.969 3.916 0.053 RESID 5 (R): CA 59.259 59.259 60.166 -0.907 RESID 5 (R): CB 30.271 30.271 29.791 0.480 RESID 5 (R): H 8.535 8.535 7.762 0.773 RESID 6 (C): N 118.400 118.400 116.516 1.884 RESID 6 (C): HA 4.247 4.247 4.183 0.064 RESID 6 (C): CA 61.224 61.224 62.480 -1.256 RESID 6 (C): CB 27.203 27.203 27.296 -0.093 RESID 6 (C): H 8.174 8.174 8.128 0.046 RESID 7 (K): N 123.084 123.084 121.463 1.621 RESID 7 (K): HA 4.068 4.068 4.113 -0.045 RESID 7 (K): CA 59.684 59.684 59.564 0.120 RESID 7 (K): CB 32.837 32.837 32.363 0.474 RESID 7 (K): H 8.395 8.395 7.327 1.067 RESID 8 (L): N 120.110 120.110 119.559 0.551 RESID 8 (L): HA 3.974 3.974 3.909 0.065 RESID 8 (L): CA 58.238 58.238 57.668 0.570 RESID 8 (L): CB 41.454 41.454 41.656 -0.202 RESID 8 (L): H 8.546 8.546 8.306 0.240 RESID 9 (A): N 118.910 118.910 122.036 -3.126 RESID 9 (A): HA 3.876 3.876 3.992 -0.116 RESID 9 (A): CA 55.636 55.636 55.169 0.467 RESID 9 (A): CB 18.575 18.575 18.274 0.301 RESID 9 (A): H 8.076 8.076 8.297 -0.221 RESID 10 (R): N 116.760 116.760 118.302 -1.542 RESID 10 (R): HA 3.952 3.952 4.023 -0.071 RESID 10 (R): CA 58.710 58.710 59.214 -0.504 RESID 10 (R): CB 29.724 29.724 30.294 -0.570 RESID 10 (R): H 7.556 7.556 7.655 -0.099 RESID 11 (Y): N 117.102 117.102 119.784 -2.682 RESID 11 (Y): HA 4.347 4.347 4.473 -0.126 RESID 11 (Y): CA 61.698 61.698 60.921 0.777 RESID 11 (Y): CB 38.308 38.308 38.390 -0.082 RESID 11 (Y): H 7.510 7.510 7.740 -0.230 RESID 12 (L): N 116.791 116.791 117.886 -1.095 RESID 12 (L): HA 3.897 3.897 3.975 -0.078 RESID 12 (L): CA 57.576 57.576 57.137 0.439 RESID 12 (L): CB 40.946 40.946 42.023 -1.077 RESID 12 (L): H 7.893 7.893 8.158 -0.265 RESID 13 (E): N 117.866 117.866 117.953 -0.087 RESID 13 (E): HA 3.248 3.248 4.058 -0.810 RESID 13 (E): CA 57.666 57.666 58.187 -0.520 RESID 13 (E): CB 28.253 28.253 29.521 -1.268 RESID 13 (E): H 7.975 7.975 7.799 0.176 RESID 14 (D): N 116.190 116.190 116.398 -0.208 RESID 14 (D): HA 4.637 4.637 4.380 0.257 RESID 14 (D): CA 54.135 54.135 54.850 -0.715 RESID 14 (D): CB 38.654 38.654 40.349 -1.695 RESID 14 (D): H 7.293 7.293 7.756 -0.463 RESID 15 (L): N 119.530 119.530 119.124 0.406 RESID 15 (L): HA 4.309 4.309 4.174 0.135 RESID 15 (L): CA 54.689 54.689 54.498 0.191 RESID 15 (L): CB 41.930 41.930 42.594 -0.664 RESID 15 (L): H 7.301 7.301 7.199 0.102 RESID 16 (E): N 121.840 121.840 119.432 2.408 RESID 16 (E): HA 4.516 4.516 4.326 0.190 RESID 16 (E): CA 55.806 55.806 55.409 0.397 RESID 16 (E): CB 29.232 29.232 31.621 -2.389 RESID 16 (E): H 8.837 8.837 8.416 0.420 RESID 17 (D): N 122.070 122.070 122.059 0.011 RESID 17 (D): HA 4.349 4.349 4.332 0.017 RESID 17 (D): CA 58.768 58.768 57.806 0.962 RESID 17 (D): CB 40.358 40.358 40.941 -0.583 RESID 17 (D): H 8.951 8.951 8.800 0.151 RESID 18 (V): N 118.150 118.150 119.242 -1.092 RESID 18 (V): HA 3.859 3.859 3.797 0.062 RESID 18 (V): CA 65.986 65.986 65.643 0.343 RESID 18 (V): CB 31.543 31.543 31.933 -0.391 RESID 18 (V): H 8.613 8.613 7.922 0.691 RESID 19 (D): N 120.600 120.600 119.065 1.535 RESID 19 (D): HA 4.706 4.706 4.463 0.243 RESID 19 (D): CA 56.820 56.820 56.846 -0.026 RESID 19 (D): CB 41.858 41.858 40.416 1.442 RESID 19 (D): H 7.358 7.358 8.355 -0.997 RESID 20 (L): N 123.020 123.020 119.963 3.057 RESID 20 (L): HA 4.147 4.147 4.048 0.099 RESID 20 (L): CA 58.115 58.115 57.549 0.566 RESID 20 (L): CB 40.919 40.919 41.881 -0.962 RESID 20 (L): H 8.635 8.635 8.245 0.390 RESID 21 (K): N 119.120 119.120 119.482 -0.362 RESID 21 (K): HA 4.032 4.032 4.059 -0.027 RESID 21 (K): CA 60.340 60.340 59.477 0.862 RESID 21 (K): CB 32.291 32.291 32.240 0.051 RESID 21 (K): H 7.914 7.914 7.516 0.398 RESID 22 (K): N 118.660 118.660 118.880 -0.220 RESID 22 (K): HA 4.180 4.180 4.036 0.144 RESID 22 (K): CA 60.179 60.179 59.205 0.974 RESID 22 (K): CB 33.615 33.615 32.295 1.320 RESID 22 (K): H 7.715 7.715 7.521 0.194 RESID 23 (F): N 123.360 123.360 120.652 2.708 RESID 23 (F): HA 3.971 3.971 3.986 -0.015 RESID 23 (F): CA 61.390 61.390 61.169 0.221 RESID 23 (F): CB 40.453 40.453 39.353 1.100 RESID 23 (F): H 9.148 9.148 7.894 1.254 RESID 24 (K): N 117.660 117.660 120.057 -2.397 RESID 24 (K): HA 3.775 3.775 4.018 -0.243 RESID 24 (K): CA 61.215 61.215 59.504 1.711 RESID 24 (K): CB 33.307 33.307 32.565 0.742 RESID 24 (K): H 8.750 8.750 7.657 1.093 RESID 25 (M): N 118.140 118.140 118.461 -0.321 RESID 25 (M): HA 3.955 3.955 4.180 -0.225 RESID 25 (M): CA 59.261 59.261 57.693 1.568 RESID 25 (M): CB 32.276 32.276 32.178 0.097 RESID 25 (M): H 8.005 8.005 8.163 -0.158 RESID 26 (H): N 114.610 114.610 117.276 -2.666 RESID 26 (H): HA 4.321 4.321 4.374 -0.053 RESID 26 (H): CA 59.208 59.208 58.254 0.954 RESID 26 (H): CB 29.572 29.572 29.363 0.209 RESID 26 (H): H 7.779 7.779 7.643 0.136 RESID 27 (L): N 119.460 119.460 120.344 -0.884 RESID 27 (L): HA 4.001 4.001 4.144 -0.143 RESID 27 (L): CA 57.746 57.746 56.954 0.792 RESID 27 (L): CB 42.906 42.906 41.687 1.219 RESID 27 (L): H 7.954 7.954 7.560 0.394 RESID 28 (E): N 116.810 116.810 118.297 -1.487 RESID 28 (E): HA 4.303 4.303 4.082 0.221 RESID 28 (E): CA 57.240 57.240 58.347 -1.107 RESID 28 (E): CB 28.501 28.501 30.277 -1.776 RESID 28 (E): H 7.870 7.870 8.275 -0.405 RESID 29 (D): N 116.732 116.732 117.094 -0.362 RESID 29 (D): HA 4.868 4.868 4.857 0.011 RESID 29 (D): CA 52.127 52.127 53.530 -1.403 RESID 29 (D): CB 38.930 38.930 40.712 -1.782 RESID 29 (D): H 7.548 7.548 7.470 0.078 RESID 30 (Y): N 125.460 125.460 123.395 2.065 RESID 30 (Y): HA 4.334 4.334 4.539 -0.205 RESID 30 (Y): CA 58.750 58.750 56.816 1.934 RESID 30 (Y): CB 39.049 39.049 39.392 -0.344 RESID 30 (Y): H 6.837 6.837 7.565 -0.728 RESID 32 (P): HA 4.533 4.533 4.590 -0.057 RESID 32 (P): CA 63.322 63.322 62.972 0.350 RESID 32 (P): CB 31.329 31.329 32.950 -1.621 RESID 33 (Q): N 120.060 120.060 120.792 -0.732 RESID 33 (Q): HA 4.287 4.287 4.332 -0.045 RESID 33 (Q): CA 56.012 56.012 57.505 -1.493 RESID 33 (Q): CB 29.730 29.730 29.551 0.179 RESID 33 (Q): H 8.453 8.453 8.876 -0.423 RESID 34 (K): N 121.020 121.020 116.459 4.561 RESID 34 (K): HA 4.127 4.127 4.552 -0.425 RESID 34 (K): CA 57.248 57.248 56.362 0.886 RESID 34 (K): CB 31.837 31.837 33.293 -1.456 RESID 34 (K): H 8.376 8.376 8.294 0.082 RESID 35 (G): N 110.370 110.370 109.399 0.971 RESID 35 (G): CA 45.999 45.999 44.701 1.298 RESID 35 (G): H 8.630 8.630 8.580 0.050 RESID 36 (C): N 117.850 117.850 119.399 -1.549 RESID 36 (C): HA 4.684 4.684 4.554 0.130 RESID 36 (C): CA 58.492 58.492 59.057 -0.565 RESID 36 (C): CB 29.919 29.919 28.733 1.186 RESID 36 (C): H 7.855 7.855 7.725 0.130 RESID 37 (I): N 125.540 125.540 128.191 -2.651 RESID 37 (I): HA 4.604 4.604 4.309 0.295 RESID 37 (I): CA 58.243 58.243 59.337 -1.094 RESID 37 (I): CB 39.328 39.328 38.168 1.160 RESID 37 (I): H 9.362 9.362 8.436 0.926 RESID 38 (P): HA 4.350 4.350 4.396 -0.046 RESID 38 (P): CA 62.245 62.245 62.520 -0.275 RESID 38 (P): CB 32.460 32.460 32.042 0.418 RESID 39 (L): N 120.950 120.950 126.524 -5.574 RESID 39 (L): HA 3.890 3.890 4.330 -0.440 RESID 39 (L): CA 52.353 52.353 52.950 -0.597 RESID 39 (L): CB 41.378 41.378 40.840 0.537 RESID 39 (L): H 7.503 7.503 8.409 -0.905 RESID 40 (P): HA 4.350 4.350 4.422 -0.072 RESID 40 (P): CA 62.301 62.301 62.917 -0.616 RESID 40 (P): CB 32.248 32.248 32.277 -0.029 RESID 41 (R): N 127.030 127.030 125.104 1.926 RESID 41 (R): HA 3.828 3.828 3.970 -0.142 RESID 41 (R): CA 60.704 60.704 59.467 1.237 RESID 41 (R): CB 30.281 30.281 29.457 0.824 RESID 41 (R): H 8.997 8.997 8.695 0.302 RESID 42 (G): N 106.770 106.770 107.555 -0.785 RESID 42 (G): CA 47.505 47.505 46.613 0.892 RESID 42 (G): H 8.820 8.820 8.556 0.264 RESID 43 (Q): N 118.070 118.070 120.570 -2.500 RESID 43 (Q): HA 4.014 4.014 4.242 -0.228 RESID 43 (Q): CA 58.697 58.697 58.398 0.298 RESID 43 (Q): CB 29.820 29.820 28.355 1.465 RESID 43 (Q): H 7.724 7.724 7.787 -0.063 RESID 44 (T): N 115.670 115.670 116.360 -0.690 RESID 44 (T): HA 4.220 4.220 3.993 0.227 RESID 44 (T): CA 67.781 67.781 66.773 1.008 RESID 44 (T): CB 67.781 67.781 68.653 -0.872 RESID 44 (T): H 7.641 7.641 8.014 -0.373 RESID 45 (E): N 119.340 119.340 121.449 -2.109 RESID 45 (E): HA 3.750 3.750 3.980 -0.230 RESID 45 (E): CA 59.829 59.829 58.973 0.856 RESID 45 (E): CB 29.325 29.325 28.910 0.416 RESID 45 (E): H 8.412 8.412 8.313 0.099 RESID 46 (K): N 115.700 115.700 118.542 -2.842 RESID 46 (K): HA 4.172 4.172 4.113 0.059 RESID 46 (K): CA 56.837 56.837 56.412 0.425 RESID 46 (K): CB 33.281 33.281 32.793 0.488 RESID 46 (K): H 7.289 7.289 7.549 -0.260 RESID 47 (A): N 121.880 121.880 122.820 -0.940 RESID 47 (A): HA 4.287 4.287 4.278 0.009 RESID 47 (A): CA 53.101 53.101 52.251 0.850 RESID 47 (A): CB 19.676 19.676 19.819 -0.143 RESID 47 (A): H 7.072 7.072 7.271 -0.199 RESID 48 (D): N 121.440 121.440 123.333 -1.893 RESID 48 (D): HA 4.663 4.663 4.417 0.246 RESID 48 (D): CA 52.046 52.046 52.904 -0.858 RESID 48 (D): CB 39.703 39.703 41.797 -2.094 RESID 48 (D): H 8.654 8.654 8.082 0.572 RESID 49 (H): N 112.540 112.540 117.579 -5.039 RESID 49 (H): HA 3.972 3.972 4.205 -0.233 RESID 49 (H): CA 60.276 60.276 60.660 -0.384 RESID 49 (H): CB 28.741 28.741 29.708 -0.967 RESID 49 (H): H 8.316 8.316 8.373 -0.057 RESID 50 (V): N 117.460 117.460 118.890 -1.430 RESID 50 (V): HA 3.677 3.677 3.675 0.002 RESID 50 (V): CA 65.823 65.823 65.719 0.103 RESID 50 (V): CB 31.803 31.803 31.705 0.098 RESID 50 (V): H 7.610 7.610 7.998 -0.388 RESID 51 (D): N 121.430 121.430 120.256 1.174 RESID 51 (D): HA 4.435 4.435 4.443 -0.008 RESID 51 (D): CA 56.592 56.592 56.655 -0.063 RESID 51 (D): CB 39.415 39.415 40.959 -1.544 RESID 51 (D): H 8.490 8.490 8.610 -0.120 RESID 52 (L): N 121.030 121.030 120.399 0.631 RESID 52 (L): HA 3.967 3.967 3.885 0.082 RESID 52 (L): CA 57.677 57.677 58.257 -0.580 RESID 52 (L): CB 41.708 41.708 41.788 -0.080 RESID 52 (L): H 8.649 8.649 8.581 0.068 RESID 53 (A): N 120.440 120.440 119.256 1.184 RESID 53 (A): HA 3.935 3.935 4.039 -0.104 RESID 53 (A): CA 55.598 55.598 54.731 0.867 RESID 53 (A): CB 18.094 18.094 18.334 -0.240 RESID 53 (A): H 7.423 7.423 7.646 -0.223 RESID 54 (T): N 113.210 113.210 115.865 -2.655 RESID 54 (T): HA 3.712 3.712 4.119 -0.407 RESID 54 (T): CA 66.864 66.864 66.653 0.211 RESID 54 (T): CB 68.868 68.868 68.613 0.255 RESID 54 (T): H 7.683 7.683 7.473 0.210 RESID 55 (L): N 122.800 122.800 122.159 0.641 RESID 55 (L): HA 4.174 4.174 4.039 0.135 RESID 55 (L): CA 58.403 58.403 58.135 0.268 RESID 55 (L): CB 43.038 43.038 41.359 1.679 RESID 55 (L): H 8.314 8.314 8.193 0.121 RESID 56 (M): N 115.790 115.790 118.165 -2.375 RESID 56 (M): HA 3.831 3.831 4.127 -0.296 RESID 56 (M): CA 60.849 60.849 59.582 1.267 RESID 56 (M): CB 34.668 34.668 32.891 1.777 RESID 56 (M): H 8.379 8.379 7.707 0.672 RESID 57 (I): N 120.370 120.370 115.709 4.661 RESID 57 (I): HA 3.437 3.437 3.997 -0.560 RESID 57 (I): CA 64.850 64.850 63.632 1.218 RESID 57 (I): CB 38.352 38.352 37.842 0.510 RESID 57 (I): H 8.007 8.007 7.452 0.555 RESID 58 (D): N 122.569 122.569 120.310 2.259 RESID 58 (D): HA 4.347 4.347 4.403 -0.056 RESID 58 (D): CA 56.662 56.662 56.834 -0.172 RESID 58 (D): CB 37.910 37.910 40.818 -2.908 RESID 58 (D): H 9.271 9.271 8.080 1.191 RESID 59 (F): N 114.340 114.340 119.143 -4.803 RESID 59 (F): HA 4.224 4.224 4.362 -0.138 RESID 59 (F): CA 61.376 61.376 60.327 1.049 RESID 59 (F): CB 40.530 40.530 39.980 0.550 RESID 59 (F): H 8.025 8.025 8.247 -0.222 RESID 60 (N): N 112.830 112.830 115.283 -2.453 RESID 60 (N): HA 4.132 4.132 4.821 -0.689 RESID 60 (N): CA 54.614 54.614 53.087 1.527 RESID 60 (N): CB 42.960 42.960 39.935 3.025 RESID 60 (N): H 7.601 7.601 7.853 -0.252 RESID 61 (G): N 110.840 110.840 106.354 4.486 RESID 61 (G): CA 44.742 44.742 44.378 0.364 RESID 61 (G): H 8.626 8.626 7.148 1.478 RESID 62 (E): N 117.990 117.990 121.026 -3.036 RESID 62 (E): HA 3.932 3.932 3.931 0.001 RESID 62 (E): CA 61.739 61.739 59.632 2.107 RESID 62 (E): CB 30.248 30.248 29.938 0.310 RESID 62 (E): H 8.841 8.841 8.939 -0.098 RESID 63 (E): N 118.090 118.090 118.947 -0.857 RESID 63 (E): HA 4.028 4.028 4.310 -0.282 RESID 63 (E): CA 60.752 60.752 59.835 0.917 RESID 63 (E): CB 28.324 28.324 28.719 -0.395 RESID 63 (E): H 8.535 8.535 8.753 -0.218 RESID 64 (K): N 119.720 119.720 120.016 -0.296 RESID 64 (K): HA 4.082 4.082 4.082 -0.000 RESID 64 (K): CA 59.184 59.184 58.836 0.348 RESID 64 (K): CB 31.758 31.758 31.945 -0.187 RESID 64 (K): H 9.107 9.107 8.189 0.918 RESID 65 (A): N 120.030 120.030 121.368 -1.338 RESID 65 (A): HA 3.918 3.918 4.079 -0.161 RESID 65 (A): CA 55.934 55.934 54.898 1.036 RESID 65 (A): CB 19.589 19.589 18.109 1.480 RESID 65 (A): H 8.179 8.179 7.799 0.380 RESID 66 (W): N 116.210 116.210 119.524 -3.314 RESID 66 (W): HA 3.974 3.974 4.203 -0.229 RESID 66 (W): CA 61.302 61.302 60.530 0.772 RESID 66 (W): CB 28.955 28.955 29.269 -0.314 RESID 66 (W): H 7.900 7.900 7.590 0.310 RESID 67 (A): N 119.640 119.640 121.744 -2.104 RESID 67 (A): HA 4.031 4.031 4.123 -0.092 RESID 67 (A): CA 55.612 55.612 55.033 0.579 RESID 67 (A): CB 18.106 18.106 18.213 -0.107 RESID 67 (A): H 7.754 7.754 7.689 0.065 RESID 68 (M): N 118.260 118.260 117.623 0.637 RESID 68 (M): HA 4.262 4.262 4.125 0.137 RESID 68 (M): CA 58.647 58.647 59.053 -0.406 RESID 68 (M): CB 34.369 34.369 32.691 1.678 RESID 68 (M): H 8.500 8.500 7.705 0.795 RESID 69 (A): N 120.358 120.358 122.284 -1.926 RESID 69 (A): HA 3.573 3.573 3.903 -0.330 RESID 69 (A): CA 55.629 55.629 55.036 0.593 RESID 69 (A): CB 17.713 17.713 18.484 -0.771 RESID 69 (A): H 7.922 7.922 8.381 -0.459 RESID 70 (V): N 114.916 114.916 115.465 -0.549 RESID 70 (V): HA 3.403 3.403 3.836 -0.433 RESID 70 (V): CA 67.934 67.934 64.999 2.935 RESID 70 (V): CB 32.288 32.288 31.361 0.927 RESID 70 (V): H 8.202 8.202 7.777 0.425 RESID 71 (W): N 118.400 118.400 122.215 -3.815 RESID 71 (W): HA 4.137 4.137 4.429 -0.292 RESID 71 (W): CA 62.262 62.262 61.513 0.749 RESID 71 (W): CB 29.242 29.242 30.007 -0.765 RESID 71 (W): H 7.806 7.806 7.702 0.104 RESID 72 (I): N 119.430 119.430 119.524 -0.094 RESID 72 (I): HA 3.122 3.122 3.602 -0.480 RESID 72 (I): CA 65.863 65.863 65.160 0.703 RESID 72 (I): CB 36.670 36.670 37.965 -1.295 RESID 72 (I): H 8.654 8.654 7.780 0.874 RESID 73 (F): N 118.760 118.760 118.786 -0.026 RESID 73 (F): HA 4.514 4.514 4.166 0.348 RESID 73 (F): CA 59.154 59.154 59.891 -0.737 RESID 73 (F): CB 37.321 37.321 37.280 0.041 RESID 73 (F): H 9.015 9.015 7.086 1.929 RESID 74 (A): N 118.190 118.190 120.093 -1.903 RESID 74 (A): HA 3.661 3.661 3.912 -0.251 RESID 74 (A): CA 55.162 55.162 54.532 0.630 RESID 74 (A): CB 17.151 17.151 17.901 -0.750 RESID 74 (A): H 7.363 7.363 7.736 -0.373 RESID 75 (A): N 122.920 122.920 122.134 0.786 RESID 75 (A): HA 3.735 3.735 3.981 -0.246 RESID 75 (A): CA 54.626 54.626 54.107 0.519 RESID 75 (A): CB 17.577 17.577 18.312 -0.735 RESID 75 (A): H 7.640 7.640 7.076 0.564 RESID 76 (I): N 108.850 108.850 114.250 -5.400 RESID 76 (I): HA 4.496 4.496 4.191 0.305 RESID 76 (I): CA 60.678 60.678 60.859 -0.181 RESID 76 (I): CB 37.392 37.392 36.973 0.419 RESID 76 (I): H 7.901 7.901 7.648 0.253 RESID 77 (N): N 116.232 116.232 118.923 -2.691 RESID 77 (N): HA 4.258 4.258 4.295 -0.037 RESID 77 (N): CA 55.070 55.070 54.242 0.828 RESID 77 (N): CB 36.918 36.918 37.117 -0.199 RESID 77 (N): H 7.865 7.865 7.846 0.019 RESID 78 (R): N 118.810 118.810 118.583 0.227 RESID 78 (R): HA 4.968 4.968 4.611 0.357 RESID 78 (R): CA 50.923 50.923 54.280 -3.357 RESID 78 (R): CB 26.617 26.617 30.720 -4.103 RESID 78 (R): H 8.325 8.325 7.649 0.676 RESID 79 (R): N 122.270 122.270 119.475 2.795 RESID 79 (R): HA 3.911 3.911 3.922 -0.011 RESID 79 (R): CA 59.194 59.194 59.349 -0.155 RESID 79 (R): CB 29.558 29.558 29.506 0.052 RESID 79 (R): H 8.171 8.171 8.660 -0.489 RESID 80 (D): N 117.180 117.180 118.563 -1.383 RESID 80 (D): HA 3.859 3.859 4.420 -0.561 RESID 80 (D): CA 56.165 56.165 56.417 -0.252 RESID 80 (D): CB 38.372 38.372 39.534 -1.162 RESID 80 (D): H 9.124 9.124 8.251 0.873 RESID 81 (L): N 120.540 120.540 120.124 0.416 RESID 81 (L): HA 3.839 3.839 4.062 -0.223 RESID 81 (L): CA 56.763 56.763 56.915 -0.152 RESID 81 (L): CB 40.289 40.289 42.012 -1.723 RESID 81 (L): H 7.267 7.267 8.274 -1.007 RESID 82 (Y): N 119.140 119.140 120.523 -1.383 RESID 82 (Y): HA 4.159 4.159 4.198 -0.039 RESID 82 (Y): CA 62.239 62.239 61.794 0.445 RESID 82 (Y): CB 38.691 38.691 38.564 0.127 RESID 82 (Y): H 8.041 8.041 8.259 -0.218 RESID 83 (E): N 115.620 115.620 119.008 -3.388 RESID 83 (E): HA 3.696 3.696 3.954 -0.258 RESID 83 (E): CA 59.080 59.080 59.347 -0.267 RESID 83 (E): CB 29.137 29.137 29.599 -0.462 RESID 83 (E): H 8.194 8.194 7.955 0.239 RESID 84 (K): N 118.080 118.080 119.846 -1.766 RESID 84 (K): HA 3.917 3.917 4.132 -0.215 RESID 84 (K): CA 59.764 59.764 58.684 1.079 RESID 84 (K): CB 33.374 33.374 32.280 1.094 RESID 84 (K): H 7.446 7.446 7.596 -0.150 RESID 85 (A): N 120.470 120.470 121.524 -1.054 RESID 85 (A): HA 4.123 4.123 4.191 -0.068 RESID 85 (A): CA 55.110 55.110 55.423 -0.313 RESID 85 (A): CB 18.382 18.382 18.431 -0.049 RESID 85 (A): H 8.651 8.651 8.302 0.349 RESID 86 (K): N 117.610 117.610 117.317 0.293 RESID 86 (K): HA 4.010 4.010 3.944 0.066 RESID 86 (K): CA 59.169 59.169 58.334 0.834 RESID 86 (K): CB 31.791 31.791 32.281 -0.490 RESID 86 (K): H 8.059 8.059 7.484 0.575 RESID 87 (R): N 116.900 116.900 117.612 -0.712 RESID 87 (R): HA 4.165 4.165 4.198 -0.033 RESID 87 (R): CA 57.700 57.700 58.081 -0.381 RESID 87 (R): CB 30.316 30.316 30.783 -0.467 RESID 87 (R): H 7.196 7.196 7.416 -0.220 RESID 88 (D): N 119.290 119.290 118.467 0.823 RESID 88 (D): HA 4.694 4.694 4.690 0.004 RESID 88 (D): CA 53.669 53.669 54.292 -0.623 RESID 88 (D): CB 42.419 42.419 42.520 -0.101 RESID 88 (D): H 7.507 7.507 8.366 -0.859 RESID 89 (E): N 119.970 119.970 121.661 -1.691 RESID 89 (E): HA 3.404 3.404 3.835 -0.431 RESID 89 (E): CA 54.435 54.435 54.044 0.391 RESID 89 (E): CB 28.221 28.221 28.752 -0.531 RESID 89 (E): H 7.337 7.337 7.424 -0.087 RESID 90 (P): HA 4.206 4.206 4.238 -0.032 RESID 90 (P): CA 63.256 63.256 62.807 0.449 RESID 90 (P): CB 31.793 31.793 32.035 -0.242 N HA C CA CB H RESID 3 (S): -2.768 0.208 ----- 0.870 -0.145 0.501 RESID 4 (T): -1.320 0.068 ----- -0.671 0.042 0.223 RESID 5 (R): 1.281 0.053 ----- -0.907 0.480 0.773 RESID 6 (C): 1.884 0.064 ----- -1.256 -0.093 0.046 RESID 7 (K): 1.621 -0.045 ----- 0.120 0.474 1.067 RESID 8 (L): 0.551 0.065 ----- 0.570 -0.202 0.240 RESID 9 (A): -3.126 -0.116 ----- 0.467 0.301 -0.221 RESID 10 (R): -1.542 -0.071 ----- -0.504 -0.570 -0.099 RESID 11 (Y): -2.682 -0.126 ----- 0.777 -0.082 -0.230 RESID 12 (L): -1.095 -0.078 ----- 0.439 -1.077 -0.265 RESID 13 (E): -0.087 -0.810 ----- -0.520 -1.268 0.176 RESID 14 (D): -0.208 0.257 ----- -0.715 -1.695 -0.463 RESID 15 (L): 0.406 0.135 ----- 0.191 -0.664 0.102 RESID 16 (E): 2.408 0.190 ----- 0.397 -2.389 0.420 RESID 17 (D): 0.011 0.017 ----- 0.962 -0.583 0.151 RESID 18 (V): -1.092 0.062 ----- 0.343 -0.391 0.691 RESID 19 (D): 1.535 0.243 ----- -0.026 1.442 -0.997 RESID 20 (L): 3.057 0.099 ----- 0.566 -0.962 0.390 RESID 21 (K): -0.362 -0.027 ----- 0.862 0.051 0.398 RESID 22 (K): -0.220 0.144 ----- 0.974 1.320 0.194 RESID 23 (F): 2.708 -0.015 ----- 0.221 1.100 1.254 RESID 24 (K): -2.397 -0.243 ----- 1.711 0.742 1.093 RESID 25 (M): -0.321 -0.225 ----- 1.568 0.097 -0.158 RESID 26 (H): -2.666 -0.053 ----- 0.954 0.209 0.136 RESID 27 (L): -0.884 -0.143 ----- 0.792 1.219 0.394 RESID 28 (E): -1.487 0.221 ----- -1.107 -1.776 -0.405 RESID 29 (D): -0.362 0.011 ----- -1.403 -1.782 0.078 RESID 30 (Y): 2.065 -0.205 ----- 1.934 -0.344 -0.728 RESID 32 (P): ----- -0.057 ----- 0.350 -1.621 ----- RESID 33 (Q): -0.732 -0.045 ----- -1.493 0.179 -0.423 RESID 34 (K): 4.561 -0.425 ----- 0.886 -1.456 0.082 RESID 35 (G): 0.971 ----- ----- 1.298 ----- 0.050 RESID 36 (C): -1.549 0.130 ----- -0.565 1.186 0.130 RESID 37 (I): -2.651 0.295 ----- -1.094 1.160 0.926 RESID 38 (P): ----- -0.046 ----- -0.275 0.418 ----- RESID 39 (L): -5.574 -0.440 ----- -0.597 0.537 -0.905 RESID 40 (P): ----- -0.072 ----- -0.616 -0.029 ----- RESID 41 (R): 1.926 -0.142 ----- 1.237 0.824 0.302 RESID 42 (G): -0.785 ----- ----- 0.892 ----- 0.264 RESID 43 (Q): -2.500 -0.228 ----- 0.298 1.465 -0.063 RESID 44 (T): -0.690 0.227 ----- 1.008 -0.872 -0.373 RESID 45 (E): -2.109 -0.230 ----- 0.856 0.416 0.099 RESID 46 (K): -2.842 0.059 ----- 0.425 0.488 -0.260 RESID 47 (A): -0.940 0.009 ----- 0.850 -0.143 -0.199 RESID 48 (D): -1.893 0.246 ----- -0.858 -2.094 0.572 RESID 49 (H): -5.039 -0.233 ----- -0.384 -0.967 -0.057 RESID 50 (V): -1.430 0.002 ----- 0.103 0.098 -0.388 RESID 51 (D): 1.174 -0.008 ----- -0.063 -1.544 -0.120 RESID 52 (L): 0.631 0.082 ----- -0.580 -0.080 0.068 RESID 53 (A): 1.184 -0.104 ----- 0.867 -0.240 -0.223 RESID 54 (T): -2.655 -0.407 ----- 0.211 0.255 0.210 RESID 55 (L): 0.641 0.135 ----- 0.268 1.679 0.121 RESID 56 (M): -2.375 -0.296 ----- 1.267 1.777 0.672 RESID 57 (I): 4.661 -0.560 ----- 1.218 0.510 0.555 RESID 58 (D): 2.259 -0.056 ----- -0.172 -2.908 1.191 RESID 59 (F): -4.803 -0.138 ----- 1.049 0.550 -0.222 RESID 60 (N): -2.453 -0.689 ----- 1.527 3.025 -0.252 RESID 61 (G): 4.486 ----- ----- 0.364 ----- 1.478 RESID 62 (E): -3.036 0.001 ----- 2.107 0.310 -0.098 RESID 63 (E): -0.857 -0.282 ----- 0.917 -0.395 -0.218 RESID 64 (K): -0.296 -0.000 ----- 0.348 -0.187 0.918 RESID 65 (A): -1.338 -0.161 ----- 1.036 1.480 0.380 RESID 66 (W): -3.314 -0.229 ----- 0.772 -0.314 0.310 RESID 67 (A): -2.104 -0.092 ----- 0.579 -0.107 0.065 RESID 68 (M): 0.637 0.137 ----- -0.406 1.678 0.795 RESID 69 (A): -1.926 -0.330 ----- 0.593 -0.771 -0.459 RESID 70 (V): -0.549 -0.433 ----- 2.935 0.927 0.425 RESID 71 (W): -3.815 -0.292 ----- 0.749 -0.765 0.104 RESID 72 (I): -0.094 -0.480 ----- 0.703 -1.295 0.874 RESID 73 (F): -0.026 0.348 ----- -0.737 0.041 1.929 RESID 74 (A): -1.903 -0.251 ----- 0.630 -0.750 -0.373 RESID 75 (A): 0.786 -0.246 ----- 0.519 -0.735 0.564 RESID 76 (I): -5.400 0.305 ----- -0.181 0.419 0.253 RESID 77 (N): -2.691 -0.037 ----- 0.828 -0.199 0.019 RESID 78 (R): 0.227 0.357 ----- -3.357 -4.103 0.676 RESID 79 (R): 2.795 -0.011 ----- -0.155 0.052 -0.489 RESID 80 (D): -1.383 -0.561 ----- -0.252 -1.162 0.873 RESID 81 (L): 0.416 -0.223 ----- -0.152 -1.723 -1.007 RESID 82 (Y): -1.383 -0.039 ----- 0.445 0.127 -0.218 RESID 83 (E): -3.388 -0.258 ----- -0.267 -0.462 0.239 RESID 84 (K): -1.766 -0.215 ----- 1.079 1.094 -0.150 RESID 85 (A): -1.054 -0.068 ----- -0.313 -0.049 0.349 RESID 86 (K): 0.293 0.066 ----- 0.834 -0.490 0.575 RESID 87 (R): -0.712 -0.033 ----- -0.381 -0.467 -0.220 RESID 88 (D): 0.823 0.004 ----- -0.623 -0.101 -0.859 RESID 89 (E): -1.691 -0.431 ----- 0.391 -0.531 -0.087 RESID 90 (P): ----- -0.032 ----- 0.449 -0.242 ----- DATA CS_STAT_INFO N RMS: 2.233 ppm Count: 83 Average Difference: 0.679 +/- 2.140 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 91 Average Difference: 0.076 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.944 ppm Count: 88 Average Difference: -0.279 +/- 0.907 ppm DATA CS_STAT_INFO CB RMS: 1.125 ppm Count: 85 Average Difference: 0.132 +/- 1.124 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 83 Average Difference: -0.159 +/- 0.547 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.156 4.156 4.577 -0.421 RESID 2 (A): CA 51.703 51.703 52.062 -0.359 RESID 2 (A): CB 19.641 19.641 19.960 -0.319 RESID 3 (S): N 115.850 115.850 117.375 -1.525 RESID 3 (S): HA 4.696 4.696 4.559 0.137 RESID 3 (S): CA 57.756 57.756 57.439 0.317 RESID 3 (S): CB 64.325 64.325 64.991 -0.666 RESID 3 (S): H 8.757 8.757 8.427 0.330 RESID 4 (T): N 118.590 118.590 121.866 -3.276 RESID 4 (T): HA 4.213 4.213 4.203 0.010 RESID 4 (T): CA 64.714 64.714 65.070 -0.356 RESID 4 (T): CB 68.864 68.864 69.075 -0.211 RESID 4 (T): H 8.854 8.854 8.728 0.126 RESID 5 (R): N 122.240 122.240 121.714 0.526 RESID 5 (R): HA 3.969 3.969 4.005 -0.036 RESID 5 (R): CA 59.259 59.259 59.430 -0.171 RESID 5 (R): CB 30.271 30.271 29.795 0.476 RESID 5 (R): H 8.535 8.535 7.951 0.584 RESID 6 (C): N 118.400 118.400 115.562 2.838 RESID 6 (C): HA 4.247 4.247 4.223 0.024 RESID 6 (C): CA 61.224 61.224 61.150 0.074 RESID 6 (C): CB 27.203 27.203 26.503 0.700 RESID 6 (C): H 8.174 8.174 8.104 0.070 RESID 7 (K): N 123.084 123.084 120.636 2.448 RESID 7 (K): HA 4.068 4.068 4.151 -0.083 RESID 7 (K): CA 59.684 59.684 59.228 0.456 RESID 7 (K): CB 32.837 32.837 31.977 0.860 RESID 7 (K): H 8.395 8.395 7.614 0.781 RESID 8 (L): N 120.110 120.110 119.765 0.345 RESID 8 (L): HA 3.974 3.974 4.118 -0.144 RESID 8 (L): CA 58.238 58.238 58.108 0.130 RESID 8 (L): CB 41.454 41.454 41.115 0.339 RESID 8 (L): H 8.546 8.546 7.918 0.628 RESID 9 (A): N 118.910 118.910 120.282 -1.372 RESID 9 (A): HA 3.876 3.876 4.069 -0.193 RESID 9 (A): CA 55.636 55.636 54.914 0.722 RESID 9 (A): CB 18.575 18.575 18.407 0.169 RESID 9 (A): H 8.076 8.076 7.796 0.280 RESID 10 (R): N 116.760 116.760 118.459 -1.699 RESID 10 (R): HA 3.952 3.952 3.999 -0.047 RESID 10 (R): CA 58.710 58.710 59.010 -0.300 RESID 10 (R): CB 29.724 29.724 30.066 -0.341 RESID 10 (R): H 7.556 7.556 7.731 -0.175 RESID 11 (Y): N 117.102 117.102 119.939 -2.837 RESID 11 (Y): HA 4.347 4.347 4.473 -0.126 RESID 11 (Y): CA 61.698 61.698 61.147 0.551 RESID 11 (Y): CB 38.308 38.308 38.573 -0.265 RESID 11 (Y): H 7.510 7.510 7.820 -0.310 RESID 12 (L): N 116.791 116.791 117.670 -0.879 RESID 12 (L): HA 3.897 3.897 3.856 0.041 RESID 12 (L): CA 57.576 57.576 57.538 0.038 RESID 12 (L): CB 40.946 40.946 40.947 -0.001 RESID 12 (L): H 7.893 7.893 8.141 -0.248 RESID 13 (E): N 117.866 117.866 117.065 0.801 RESID 13 (E): HA 3.248 3.248 4.137 -0.889 RESID 13 (E): CA 57.666 57.666 58.094 -0.428 RESID 13 (E): CB 28.253 28.253 29.667 -1.414 RESID 13 (E): H 7.975 7.975 7.512 0.463 RESID 14 (D): N 116.190 116.190 117.055 -0.865 RESID 14 (D): HA 4.637 4.637 4.471 0.166 RESID 14 (D): CA 54.135 54.135 55.004 -0.869 RESID 14 (D): CB 38.654 38.654 40.714 -2.060 RESID 14 (D): H 7.293 7.293 7.737 -0.444 RESID 15 (L): N 119.530 119.530 119.616 -0.086 RESID 15 (L): HA 4.309 4.309 4.519 -0.210 RESID 15 (L): CA 54.689 54.689 53.563 1.126 RESID 15 (L): CB 41.930 41.930 43.300 -1.370 RESID 15 (L): H 7.301 7.301 7.181 0.120 RESID 16 (E): N 121.840 121.840 120.733 1.107 RESID 16 (E): HA 4.516 4.516 4.121 0.395 RESID 16 (E): CA 55.806 55.806 56.415 -0.609 RESID 16 (E): CB 29.232 29.232 31.097 -1.865 RESID 16 (E): H 8.837 8.837 8.429 0.408 RESID 17 (D): N 122.070 122.070 122.812 -0.742 RESID 17 (D): HA 4.349 4.349 4.351 -0.002 RESID 17 (D): CA 58.768 58.768 57.757 1.011 RESID 17 (D): CB 40.358 40.358 40.413 -0.055 RESID 17 (D): H 8.951 8.951 8.845 0.106 RESID 18 (V): N 118.150 118.150 119.271 -1.121 RESID 18 (V): HA 3.859 3.859 3.790 0.069 RESID 18 (V): CA 65.986 65.986 65.662 0.324 RESID 18 (V): CB 31.543 31.543 31.661 -0.118 RESID 18 (V): H 8.613 8.613 7.883 0.730 RESID 19 (D): N 120.600 120.600 119.029 1.571 RESID 19 (D): HA 4.706 4.706 4.478 0.228 RESID 19 (D): CA 56.820 56.820 57.109 -0.289 RESID 19 (D): CB 41.858 41.858 40.655 1.203 RESID 19 (D): H 7.358 7.358 8.355 -0.997 RESID 20 (L): N 123.020 123.020 121.630 1.390 RESID 20 (L): HA 4.147 4.147 4.100 0.047 RESID 20 (L): CA 58.115 58.115 57.773 0.342 RESID 20 (L): CB 40.919 40.919 41.976 -1.057 RESID 20 (L): H 8.635 8.635 7.905 0.730 RESID 21 (K): N 119.120 119.120 118.657 0.463 RESID 21 (K): HA 4.032 4.032 3.962 0.070 RESID 21 (K): CA 60.340 60.340 59.542 0.798 RESID 21 (K): CB 32.291 32.291 31.855 0.436 RESID 21 (K): H 7.914 7.914 7.684 0.230 RESID 22 (K): N 118.660 118.660 118.514 0.146 RESID 22 (K): HA 4.180 4.180 4.063 0.117 RESID 22 (K): CA 60.179 60.179 59.505 0.674 RESID 22 (K): CB 33.615 33.615 32.277 1.338 RESID 22 (K): H 7.715 7.715 7.565 0.150 RESID 23 (F): N 123.360 123.360 120.460 2.900 RESID 23 (F): HA 3.971 3.971 4.332 -0.361 RESID 23 (F): CA 61.390 61.390 62.074 -0.684 RESID 23 (F): CB 40.453 40.453 39.097 1.356 RESID 23 (F): H 9.148 9.148 7.685 1.463 RESID 24 (K): N 117.660 117.660 119.439 -1.779 RESID 24 (K): HA 3.775 3.775 4.107 -0.332 RESID 24 (K): CA 61.215 61.215 59.013 2.202 RESID 24 (K): CB 33.307 33.307 32.158 1.149 RESID 24 (K): H 8.750 8.750 7.721 1.029 RESID 25 (M): N 118.140 118.140 119.758 -1.618 RESID 25 (M): HA 3.955 3.955 4.083 -0.128 RESID 25 (M): CA 59.261 59.261 59.023 0.238 RESID 25 (M): CB 32.276 32.276 32.658 -0.382 RESID 25 (M): H 8.005 8.005 8.446 -0.441 RESID 26 (H): N 114.610 114.610 118.962 -4.352 RESID 26 (H): HA 4.321 4.321 4.612 -0.291 RESID 26 (H): CA 59.208 59.208 59.174 0.034 RESID 26 (H): CB 29.572 29.572 29.729 -0.157 RESID 26 (H): H 7.779 7.779 7.997 -0.218 RESID 27 (L): N 119.460 119.460 117.779 1.681 RESID 27 (L): HA 4.001 4.001 4.191 -0.190 RESID 27 (L): CA 57.746 57.746 57.057 0.689 RESID 27 (L): CB 42.906 42.906 41.645 1.261 RESID 27 (L): H 7.954 7.954 7.343 0.611 RESID 28 (E): N 116.810 116.810 120.382 -3.572 RESID 28 (E): HA 4.303 4.303 4.143 0.160 RESID 28 (E): CA 57.240 57.240 58.965 -1.725 RESID 28 (E): CB 28.501 28.501 30.082 -1.581 RESID 28 (E): H 7.870 7.870 8.353 -0.483 RESID 29 (D): N 116.732 116.732 117.103 -0.371 RESID 29 (D): HA 4.868 4.868 4.732 0.136 RESID 29 (D): CA 52.127 52.127 52.762 -0.635 RESID 29 (D): CB 38.930 38.930 39.850 -0.920 RESID 29 (D): H 7.548 7.548 7.906 -0.358 RESID 30 (Y): N 125.460 125.460 122.855 2.605 RESID 30 (Y): HA 4.334 4.334 4.384 -0.050 RESID 30 (Y): CA 58.750 58.750 57.716 1.034 RESID 30 (Y): CB 39.049 39.049 38.950 0.098 RESID 30 (Y): H 6.837 6.837 7.481 -0.644 RESID 32 (P): HA 4.533 4.533 4.634 -0.101 RESID 32 (P): CA 63.322 63.322 62.752 0.570 RESID 32 (P): CB 31.329 31.329 32.341 -1.012 RESID 33 (Q): N 120.060 120.060 122.848 -2.788 RESID 33 (Q): HA 4.287 4.287 4.322 -0.035 RESID 33 (Q): CA 56.012 56.012 55.148 0.864 RESID 33 (Q): CB 29.730 29.730 29.171 0.559 RESID 33 (Q): H 8.453 8.453 8.600 -0.147 RESID 34 (K): N 121.020 121.020 118.444 2.576 RESID 34 (K): HA 4.127 4.127 4.055 0.072 RESID 34 (K): CA 57.248 57.248 56.791 0.457 RESID 34 (K): CB 31.837 31.837 31.157 0.680 RESID 34 (K): H 8.376 8.376 8.228 0.148 RESID 35 (G): N 110.370 110.370 107.953 2.417 RESID 35 (G): CA 45.999 45.999 45.280 0.719 RESID 35 (G): H 8.630 8.630 8.563 0.067 RESID 36 (C): N 117.850 117.850 122.030 -4.180 RESID 36 (C): HA 4.684 4.684 4.532 0.152 RESID 36 (C): CA 58.492 58.492 59.286 -0.794 RESID 36 (C): CB 29.919 29.919 28.569 1.350 RESID 36 (C): H 7.855 7.855 7.991 -0.136 RESID 37 (I): N 125.540 125.540 127.864 -2.324 RESID 37 (I): HA 4.604 4.604 4.358 0.246 RESID 37 (I): CA 58.243 58.243 59.529 -1.286 RESID 37 (I): CB 39.328 39.328 38.381 0.947 RESID 37 (I): H 9.362 9.362 8.489 0.873 RESID 38 (P): HA 4.350 4.350 4.403 -0.053 RESID 38 (P): CA 62.245 62.245 62.639 -0.394 RESID 38 (P): CB 32.460 32.460 32.071 0.389 RESID 39 (L): N 120.950 120.950 125.845 -4.895 RESID 39 (L): HA 3.890 3.890 4.328 -0.438 RESID 39 (L): CA 52.353 52.353 52.773 -0.420 RESID 39 (L): CB 41.378 41.378 40.892 0.486 RESID 39 (L): H 7.503 7.503 8.241 -0.738 RESID 40 (P): HA 4.350 4.350 4.425 -0.075 RESID 40 (P): CA 62.301 62.301 62.399 -0.098 RESID 40 (P): CB 32.248 32.248 32.688 -0.440 RESID 41 (R): N 127.030 127.030 123.354 3.676 RESID 41 (R): HA 3.828 3.828 3.981 -0.153 RESID 41 (R): CA 60.704 60.704 59.772 0.932 RESID 41 (R): CB 30.281 30.281 30.087 0.194 RESID 41 (R): H 8.997 8.997 8.654 0.343 RESID 42 (G): N 106.770 106.770 104.970 1.800 RESID 42 (G): CA 47.505 47.505 46.852 0.652 RESID 42 (G): H 8.820 8.820 8.748 0.072 RESID 43 (Q): N 118.070 118.070 119.264 -1.194 RESID 43 (Q): HA 4.014 4.014 4.215 -0.201 RESID 43 (Q): CA 58.697 58.697 58.334 0.363 RESID 43 (Q): CB 29.820 29.820 28.291 1.529 RESID 43 (Q): H 7.724 7.724 7.620 0.104 RESID 44 (T): N 115.670 115.670 113.156 2.514 RESID 44 (T): HA 4.220 4.220 4.103 0.117 RESID 44 (T): CA 67.781 67.781 65.780 2.001 RESID 44 (T): CB 67.781 67.781 68.560 -0.779 RESID 44 (T): H 7.641 7.641 7.727 -0.086 RESID 45 (E): N 119.340 119.340 120.405 -1.065 RESID 45 (E): HA 3.750 3.750 4.135 -0.385 RESID 45 (E): CA 59.829 59.829 58.709 1.120 RESID 45 (E): CB 29.325 29.325 29.312 0.013 RESID 45 (E): H 8.412 8.412 7.935 0.477 RESID 46 (K): N 115.700 115.700 115.985 -0.285 RESID 46 (K): HA 4.172 4.172 4.314 -0.142 RESID 46 (K): CA 56.837 56.837 55.393 1.444 RESID 46 (K): CB 33.281 33.281 32.387 0.894 RESID 46 (K): H 7.289 7.289 7.501 -0.212 RESID 47 (A): N 121.880 121.880 123.164 -1.284 RESID 47 (A): HA 4.287 4.287 4.164 0.123 RESID 47 (A): CA 53.101 53.101 51.985 1.116 RESID 47 (A): CB 19.676 19.676 18.771 0.905 RESID 47 (A): H 7.072 7.072 7.320 -0.248 RESID 48 (D): N 121.440 121.440 126.247 -4.807 RESID 48 (D): HA 4.663 4.663 4.737 -0.074 RESID 48 (D): CA 52.046 52.046 53.133 -1.087 RESID 48 (D): CB 39.703 39.703 42.120 -2.417 RESID 48 (D): H 8.654 8.654 8.085 0.569 RESID 49 (H): N 112.540 112.540 119.678 -7.138 RESID 49 (H): HA 3.972 3.972 4.181 -0.209 RESID 49 (H): CA 60.276 60.276 59.608 0.668 RESID 49 (H): CB 28.741 28.741 28.808 -0.067 RESID 49 (H): H 8.316 8.316 9.212 -0.896 RESID 50 (V): N 117.460 117.460 119.768 -2.308 RESID 50 (V): HA 3.677 3.677 3.543 0.134 RESID 50 (V): CA 65.823 65.823 65.997 -0.174 RESID 50 (V): CB 31.803 31.803 31.128 0.675 RESID 50 (V): H 7.610 7.610 7.167 0.443 RESID 51 (D): N 121.430 121.430 120.317 1.113 RESID 51 (D): HA 4.435 4.435 4.263 0.172 RESID 51 (D): CA 56.592 56.592 57.564 -0.972 RESID 51 (D): CB 39.415 39.415 40.439 -1.024 RESID 51 (D): H 8.490 8.490 7.989 0.501 RESID 52 (L): N 121.030 121.030 120.715 0.315 RESID 52 (L): HA 3.967 3.967 3.915 0.052 RESID 52 (L): CA 57.677 57.677 58.073 -0.396 RESID 52 (L): CB 41.708 41.708 41.834 -0.126 RESID 52 (L): H 8.649 8.649 8.664 -0.015 RESID 53 (A): N 120.440 120.440 119.195 1.245 RESID 53 (A): HA 3.935 3.935 3.932 0.003 RESID 53 (A): CA 55.598 55.598 54.927 0.671 RESID 53 (A): CB 18.094 18.094 18.232 -0.138 RESID 53 (A): H 7.423 7.423 7.570 -0.147 RESID 54 (T): N 113.210 113.210 116.604 -3.394 RESID 54 (T): HA 3.712 3.712 4.060 -0.348 RESID 54 (T): CA 66.864 66.864 66.764 0.099 RESID 54 (T): CB 68.868 68.868 68.895 -0.027 RESID 54 (T): H 7.683 7.683 7.545 0.138 RESID 55 (L): N 122.800 122.800 122.585 0.215 RESID 55 (L): HA 4.174 4.174 4.075 0.099 RESID 55 (L): CA 58.403 58.403 58.113 0.290 RESID 55 (L): CB 43.038 43.038 41.696 1.342 RESID 55 (L): H 8.314 8.314 8.415 -0.101 RESID 56 (M): N 115.790 115.790 118.585 -2.795 RESID 56 (M): HA 3.831 3.831 4.425 -0.594 RESID 56 (M): CA 60.849 60.849 57.705 3.144 RESID 56 (M): CB 34.668 34.668 32.221 2.447 RESID 56 (M): H 8.379 8.379 7.681 0.698 RESID 57 (I): N 120.370 120.370 119.783 0.587 RESID 57 (I): HA 3.437 3.437 3.875 -0.438 RESID 57 (I): CA 64.850 64.850 64.500 0.350 RESID 57 (I): CB 38.352 38.352 37.950 0.402 RESID 57 (I): H 8.007 8.007 7.644 0.363 RESID 58 (D): N 122.569 122.569 119.728 2.841 RESID 58 (D): HA 4.347 4.347 4.423 -0.076 RESID 58 (D): CA 56.662 56.662 57.097 -0.435 RESID 58 (D): CB 37.910 37.910 40.848 -2.938 RESID 58 (D): H 9.271 9.271 8.220 1.051 RESID 59 (F): N 114.340 114.340 118.702 -4.362 RESID 59 (F): HA 4.224 4.224 4.388 -0.164 RESID 59 (F): CA 61.376 61.376 60.245 1.131 RESID 59 (F): CB 40.530 40.530 39.958 0.572 RESID 59 (F): H 8.025 8.025 8.113 -0.088 RESID 60 (N): N 112.830 112.830 114.846 -2.016 RESID 60 (N): HA 4.132 4.132 4.789 -0.657 RESID 60 (N): CA 54.614 54.614 53.848 0.766 RESID 60 (N): CB 42.960 42.960 40.233 2.727 RESID 60 (N): H 7.601 7.601 7.770 -0.169 RESID 61 (G): N 110.840 110.840 107.034 3.806 RESID 61 (G): CA 44.742 44.742 44.583 0.159 RESID 61 (G): H 8.626 8.626 7.381 1.245 RESID 62 (E): N 117.990 117.990 121.937 -3.947 RESID 62 (E): HA 3.932 3.932 3.936 -0.004 RESID 62 (E): CA 61.739 61.739 59.532 2.207 RESID 62 (E): CB 30.248 30.248 29.827 0.421 RESID 62 (E): H 8.841 8.841 8.837 0.004 RESID 63 (E): N 118.090 118.090 119.576 -1.486 RESID 63 (E): HA 4.028 4.028 4.247 -0.219 RESID 63 (E): CA 60.752 60.752 59.249 1.503 RESID 63 (E): CB 28.324 28.324 28.066 0.258 RESID 63 (E): H 8.535 8.535 8.755 -0.220 RESID 64 (K): N 119.720 119.720 120.587 -0.867 RESID 64 (K): HA 4.082 4.082 4.176 -0.094 RESID 64 (K): CA 59.184 59.184 58.187 0.997 RESID 64 (K): CB 31.758 31.758 32.131 -0.373 RESID 64 (K): H 9.107 9.107 8.133 0.974 RESID 65 (A): N 120.030 120.030 122.145 -2.115 RESID 65 (A): HA 3.918 3.918 4.047 -0.129 RESID 65 (A): CA 55.934 55.934 55.064 0.870 RESID 65 (A): CB 19.589 19.589 18.083 1.506 RESID 65 (A): H 8.179 8.179 7.889 0.290 RESID 66 (W): N 116.210 116.210 118.914 -2.704 RESID 66 (W): HA 3.974 3.974 4.171 -0.197 RESID 66 (W): CA 61.302 61.302 60.850 0.452 RESID 66 (W): CB 28.955 28.955 29.314 -0.359 RESID 66 (W): H 7.900 7.900 7.579 0.321 RESID 67 (A): N 119.640 119.640 121.866 -2.226 RESID 67 (A): HA 4.031 4.031 3.955 0.076 RESID 67 (A): CA 55.612 55.612 55.112 0.500 RESID 67 (A): CB 18.106 18.106 18.145 -0.039 RESID 67 (A): H 7.754 7.754 7.671 0.083 RESID 68 (M): N 118.260 118.260 117.101 1.159 RESID 68 (M): HA 4.262 4.262 4.190 0.072 RESID 68 (M): CA 58.647 58.647 58.758 -0.111 RESID 68 (M): CB 34.369 34.369 32.765 1.604 RESID 68 (M): H 8.500 8.500 8.148 0.352 RESID 69 (A): N 120.358 120.358 122.923 -2.565 RESID 69 (A): HA 3.573 3.573 4.004 -0.431 RESID 69 (A): CA 55.629 55.629 55.091 0.538 RESID 69 (A): CB 17.713 17.713 18.224 -0.511 RESID 69 (A): H 7.922 7.922 8.165 -0.243 RESID 70 (V): N 114.916 114.916 117.618 -2.702 RESID 70 (V): HA 3.403 3.403 3.417 -0.014 RESID 70 (V): CA 67.934 67.934 66.126 1.808 RESID 70 (V): CB 32.288 32.288 31.474 0.814 RESID 70 (V): H 8.202 8.202 8.213 -0.011 RESID 71 (W): N 118.400 118.400 121.250 -2.850 RESID 71 (W): HA 4.137 4.137 4.197 -0.061 RESID 71 (W): CA 62.262 62.262 61.437 0.825 RESID 71 (W): CB 29.242 29.242 29.526 -0.284 RESID 71 (W): H 7.806 7.806 7.678 0.128 RESID 72 (I): N 119.430 119.430 119.270 0.160 RESID 72 (I): HA 3.122 3.122 3.390 -0.268 RESID 72 (I): CA 65.863 65.863 64.586 1.277 RESID 72 (I): CB 36.670 36.670 37.832 -1.162 RESID 72 (I): H 8.654 8.654 7.387 1.267 RESID 73 (F): N 118.760 118.760 118.655 0.105 RESID 73 (F): HA 4.514 4.514 4.109 0.405 RESID 73 (F): CA 59.154 59.154 59.667 -0.513 RESID 73 (F): CB 37.321 37.321 37.264 0.057 RESID 73 (F): H 9.015 9.015 6.847 2.168 RESID 74 (A): N 118.190 118.190 119.896 -1.706 RESID 74 (A): HA 3.661 3.661 4.011 -0.350 RESID 74 (A): CA 55.162 55.162 54.465 0.697 RESID 74 (A): CB 17.151 17.151 17.672 -0.522 RESID 74 (A): H 7.363 7.363 7.669 -0.306 RESID 75 (A): N 122.920 122.920 121.993 0.927 RESID 75 (A): HA 3.735 3.735 3.884 -0.149 RESID 75 (A): CA 54.626 54.626 54.346 0.280 RESID 75 (A): CB 17.577 17.577 18.603 -1.026 RESID 75 (A): H 7.640 7.640 7.219 0.421 RESID 76 (I): N 108.850 108.850 112.129 -3.279 RESID 76 (I): HA 4.496 4.496 4.186 0.310 RESID 76 (I): CA 60.678 60.678 60.961 -0.283 RESID 76 (I): CB 37.392 37.392 36.919 0.473 RESID 76 (I): H 7.901 7.901 7.467 0.434 RESID 77 (N): N 116.232 116.232 118.392 -2.160 RESID 77 (N): HA 4.258 4.258 4.366 -0.108 RESID 77 (N): CA 55.070 55.070 54.594 0.476 RESID 77 (N): CB 36.918 36.918 37.126 -0.208 RESID 77 (N): H 7.865 7.865 7.672 0.193 RESID 78 (R): N 118.810 118.810 119.245 -0.435 RESID 78 (R): HA 4.968 4.968 4.647 0.321 RESID 78 (R): CA 50.923 50.923 55.404 -4.481 RESID 78 (R): CB 26.617 26.617 31.424 -4.807 RESID 78 (R): H 8.325 8.325 7.889 0.436 RESID 79 (R): N 122.270 122.270 121.752 0.518 RESID 79 (R): HA 3.911 3.911 4.101 -0.190 RESID 79 (R): CA 59.194 59.194 58.968 0.226 RESID 79 (R): CB 29.558 29.558 28.974 0.584 RESID 79 (R): H 8.171 8.171 8.708 -0.537 RESID 80 (D): N 117.180 117.180 118.211 -1.031 RESID 80 (D): HA 3.859 3.859 4.561 -0.702 RESID 80 (D): CA 56.165 56.165 56.908 -0.743 RESID 80 (D): CB 38.372 38.372 39.930 -1.558 RESID 80 (D): H 9.124 9.124 8.509 0.615 RESID 81 (L): N 120.540 120.540 121.187 -0.647 RESID 81 (L): HA 3.839 3.839 4.005 -0.166 RESID 81 (L): CA 56.763 56.763 56.971 -0.208 RESID 81 (L): CB 40.289 40.289 41.898 -1.609 RESID 81 (L): H 7.267 7.267 7.679 -0.412 RESID 82 (Y): N 119.140 119.140 119.523 -0.383 RESID 82 (Y): HA 4.159 4.159 4.187 -0.028 RESID 82 (Y): CA 62.239 62.239 60.462 1.777 RESID 82 (Y): CB 38.691 38.691 37.906 0.785 RESID 82 (Y): H 8.041 8.041 7.820 0.221 RESID 83 (E): N 115.620 115.620 118.695 -3.075 RESID 83 (E): HA 3.696 3.696 3.556 0.140 RESID 83 (E): CA 59.080 59.080 59.189 -0.109 RESID 83 (E): CB 29.137 29.137 29.194 -0.057 RESID 83 (E): H 8.194 8.194 7.810 0.384 RESID 84 (K): N 118.080 118.080 118.339 -0.259 RESID 84 (K): HA 3.917 3.917 4.170 -0.253 RESID 84 (K): CA 59.764 59.764 58.174 1.590 RESID 84 (K): CB 33.374 33.374 32.117 1.257 RESID 84 (K): H 7.446 7.446 7.307 0.139 RESID 85 (A): N 120.470 120.470 122.760 -2.290 RESID 85 (A): HA 4.123 4.123 4.161 -0.038 RESID 85 (A): CA 55.110 55.110 54.750 0.360 RESID 85 (A): CB 18.382 18.382 18.287 0.095 RESID 85 (A): H 8.651 8.651 8.565 0.086 RESID 86 (K): N 117.610 117.610 116.782 0.828 RESID 86 (K): HA 4.010 4.010 4.004 0.006 RESID 86 (K): CA 59.169 59.169 58.633 0.536 RESID 86 (K): CB 31.791 31.791 32.298 -0.507 RESID 86 (K): H 8.059 8.059 7.892 0.167 RESID 87 (R): N 116.900 116.900 116.585 0.315 RESID 87 (R): HA 4.165 4.165 4.086 0.079 RESID 87 (R): CA 57.700 57.700 58.442 -0.742 RESID 87 (R): CB 30.316 30.316 30.417 -0.101 RESID 87 (R): H 7.196 7.196 7.798 -0.602 RESID 88 (D): N 119.290 119.290 116.833 2.457 RESID 88 (D): HA 4.694 4.694 4.589 0.105 RESID 88 (D): CA 53.669 53.669 54.281 -0.612 RESID 88 (D): CB 42.419 42.419 40.034 2.385 RESID 88 (D): H 7.507 7.507 7.635 -0.128 RESID 89 (E): N 119.970 119.970 121.720 -1.750 RESID 89 (E): HA 3.404 3.404 4.304 -0.900 RESID 89 (E): CA 54.435 54.435 55.152 -0.717 RESID 89 (E): CB 28.221 28.221 29.035 -0.813 RESID 89 (E): H 7.337 7.337 7.499 -0.162 RESID 90 (P): HA 4.206 4.206 4.349 -0.143 RESID 90 (P): CA 63.256 63.256 63.137 0.119 RESID 90 (P): CB 31.793 31.793 32.227 -0.434 N HA C CA CB H RESID 3 (S): -1.525 0.137 ----- 0.317 -0.666 0.330 RESID 4 (T): -3.276 0.010 ----- -0.356 -0.211 0.126 RESID 5 (R): 0.526 -0.036 ----- -0.171 0.476 0.584 RESID 6 (C): 2.838 0.024 ----- 0.074 0.700 0.070 RESID 7 (K): 2.448 -0.083 ----- 0.456 0.860 0.781 RESID 8 (L): 0.345 -0.144 ----- 0.130 0.339 0.628 RESID 9 (A): -1.372 -0.193 ----- 0.722 0.169 0.280 RESID 10 (R): -1.699 -0.047 ----- -0.300 -0.341 -0.175 RESID 11 (Y): -2.837 -0.126 ----- 0.551 -0.265 -0.310 RESID 12 (L): -0.879 0.041 ----- 0.038 -0.001 -0.248 RESID 13 (E): 0.801 -0.889 ----- -0.428 -1.414 0.463 RESID 14 (D): -0.865 0.166 ----- -0.869 -2.060 -0.444 RESID 15 (L): -0.086 -0.210 ----- 1.126 -1.370 0.120 RESID 16 (E): 1.107 0.395 ----- -0.609 -1.865 0.408 RESID 17 (D): -0.742 -0.002 ----- 1.011 -0.055 0.106 RESID 18 (V): -1.121 0.069 ----- 0.324 -0.118 0.730 RESID 19 (D): 1.571 0.228 ----- -0.289 1.203 -0.997 RESID 20 (L): 1.390 0.047 ----- 0.342 -1.057 0.730 RESID 21 (K): 0.463 0.070 ----- 0.798 0.436 0.230 RESID 22 (K): 0.146 0.117 ----- 0.674 1.338 0.150 RESID 23 (F): 2.900 -0.361 ----- -0.684 1.356 1.463 RESID 24 (K): -1.779 -0.332 ----- 2.202 1.149 1.029 RESID 25 (M): -1.618 -0.128 ----- 0.238 -0.382 -0.441 RESID 26 (H): -4.352 -0.291 ----- 0.034 -0.157 -0.218 RESID 27 (L): 1.681 -0.190 ----- 0.689 1.261 0.611 RESID 28 (E): -3.572 0.160 ----- -1.725 -1.581 -0.483 RESID 29 (D): -0.371 0.136 ----- -0.635 -0.920 -0.358 RESID 30 (Y): 2.605 -0.050 ----- 1.034 0.098 -0.644 RESID 32 (P): ----- -0.101 ----- 0.570 -1.012 ----- RESID 33 (Q): -2.788 -0.035 ----- 0.864 0.559 -0.147 RESID 34 (K): 2.576 0.072 ----- 0.457 0.680 0.148 RESID 35 (G): 2.417 ----- ----- 0.719 ----- 0.067 RESID 36 (C): -4.180 0.152 ----- -0.794 1.350 -0.136 RESID 37 (I): -2.324 0.246 ----- -1.286 0.947 0.873 RESID 38 (P): ----- -0.053 ----- -0.394 0.389 ----- RESID 39 (L): -4.895 -0.438 ----- -0.420 0.486 -0.738 RESID 40 (P): ----- -0.075 ----- -0.098 -0.440 ----- RESID 41 (R): 3.676 -0.153 ----- 0.932 0.194 0.343 RESID 42 (G): 1.800 ----- ----- 0.652 ----- 0.072 RESID 43 (Q): -1.194 -0.201 ----- 0.363 1.529 0.104 RESID 44 (T): 2.514 0.117 ----- 2.001 -0.779 -0.086 RESID 45 (E): -1.065 -0.385 ----- 1.120 0.013 0.477 RESID 46 (K): -0.285 -0.142 ----- 1.444 0.894 -0.212 RESID 47 (A): -1.284 0.123 ----- 1.116 0.905 -0.248 RESID 48 (D): -4.807 -0.074 ----- -1.087 -2.417 0.569 RESID 49 (H): -7.138 -0.209 ----- 0.668 -0.067 -0.896 RESID 50 (V): -2.308 0.134 ----- -0.174 0.675 0.443 RESID 51 (D): 1.113 0.172 ----- -0.972 -1.024 0.501 RESID 52 (L): 0.315 0.052 ----- -0.396 -0.126 -0.015 RESID 53 (A): 1.245 0.003 ----- 0.671 -0.138 -0.147 RESID 54 (T): -3.394 -0.348 ----- 0.099 -0.027 0.138 RESID 55 (L): 0.215 0.099 ----- 0.290 1.342 -0.101 RESID 56 (M): -2.795 -0.594 ----- 3.144 2.447 0.698 RESID 57 (I): 0.587 -0.438 ----- 0.350 0.402 0.363 RESID 58 (D): 2.841 -0.076 ----- -0.435 -2.938 1.051 RESID 59 (F): -4.362 -0.164 ----- 1.131 0.572 -0.088 RESID 60 (N): -2.016 -0.657 ----- 0.766 2.727 -0.169 RESID 61 (G): 3.806 ----- ----- 0.159 ----- 1.245 RESID 62 (E): -3.947 -0.004 ----- 2.207 0.421 0.004 RESID 63 (E): -1.486 -0.219 ----- 1.503 0.258 -0.220 RESID 64 (K): -0.867 -0.094 ----- 0.997 -0.373 0.974 RESID 65 (A): -2.115 -0.129 ----- 0.870 1.506 0.290 RESID 66 (W): -2.704 -0.197 ----- 0.452 -0.359 0.321 RESID 67 (A): -2.226 0.076 ----- 0.500 -0.039 0.083 RESID 68 (M): 1.159 0.072 ----- -0.111 1.604 0.352 RESID 69 (A): -2.565 -0.431 ----- 0.538 -0.511 -0.243 RESID 70 (V): -2.702 -0.014 ----- 1.808 0.814 -0.011 RESID 71 (W): -2.850 -0.061 ----- 0.825 -0.284 0.128 RESID 72 (I): 0.160 -0.268 ----- 1.277 -1.162 1.267 RESID 73 (F): 0.105 0.405 ----- -0.513 0.057 2.168 RESID 74 (A): -1.706 -0.350 ----- 0.697 -0.522 -0.306 RESID 75 (A): 0.927 -0.149 ----- 0.280 -1.026 0.421 RESID 76 (I): -3.279 0.310 ----- -0.283 0.473 0.434 RESID 77 (N): -2.160 -0.108 ----- 0.476 -0.208 0.193 RESID 78 (R): -0.435 0.321 ----- -4.481 -4.807 0.436 RESID 79 (R): 0.518 -0.190 ----- 0.226 0.584 -0.537 RESID 80 (D): -1.031 -0.702 ----- -0.743 -1.558 0.615 RESID 81 (L): -0.647 -0.166 ----- -0.208 -1.609 -0.412 RESID 82 (Y): -0.383 -0.028 ----- 1.777 0.785 0.221 RESID 83 (E): -3.075 0.140 ----- -0.109 -0.057 0.384 RESID 84 (K): -0.259 -0.253 ----- 1.590 1.257 0.139 RESID 85 (A): -2.290 -0.038 ----- 0.360 0.095 0.086 RESID 86 (K): 0.828 0.006 ----- 0.536 -0.507 0.167 RESID 87 (R): 0.315 0.079 ----- -0.742 -0.101 -0.602 RESID 88 (D): 2.457 0.105 ----- -0.612 2.385 -0.128 RESID 89 (E): -1.750 -0.900 ----- -0.717 -0.813 -0.162 RESID 90 (P): ----- -0.143 ----- 0.119 -0.434 ----- DATA CS_STAT_INFO N RMS: 2.335 ppm Count: 83 Average Difference: 0.735 +/- 2.230 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 91 Average Difference: 0.081 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.019 ppm Count: 88 Average Difference: -0.276 +/- 0.986 ppm DATA CS_STAT_INFO CB RMS: 1.163 ppm Count: 85 Average Difference: 0.004 +/- 1.170 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 83 Average Difference: -0.177 +/- 0.531 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.156 4.156 4.474 -0.318 RESID 2 (A): CA 51.703 51.703 51.757 -0.054 RESID 2 (A): CB 19.641 19.641 19.385 0.256 RESID 3 (S): N 115.850 115.850 116.454 -0.604 RESID 3 (S): HA 4.696 4.696 4.472 0.224 RESID 3 (S): CA 57.756 57.756 58.557 -0.801 RESID 3 (S): CB 64.325 64.325 64.377 -0.052 RESID 3 (S): H 8.757 8.757 8.300 0.457 RESID 4 (T): N 118.590 118.590 121.905 -3.315 RESID 4 (T): HA 4.213 4.213 4.200 0.013 RESID 4 (T): CA 64.714 64.714 66.173 -1.459 RESID 4 (T): CB 68.864 68.864 69.198 -0.335 RESID 4 (T): H 8.854 8.854 8.765 0.089 RESID 5 (R): N 122.240 122.240 121.047 1.193 RESID 5 (R): HA 3.969 3.969 4.103 -0.134 RESID 5 (R): CA 59.259 59.259 60.121 -0.862 RESID 5 (R): CB 30.271 30.271 29.493 0.778 RESID 5 (R): H 8.535 8.535 8.714 -0.179 RESID 6 (C): N 118.400 118.400 116.228 2.172 RESID 6 (C): HA 4.247 4.247 4.283 -0.036 RESID 6 (C): CA 61.224 61.224 61.658 -0.434 RESID 6 (C): CB 27.203 27.203 26.872 0.331 RESID 6 (C): H 8.174 8.174 7.985 0.189 RESID 7 (K): N 123.084 123.084 120.290 2.794 RESID 7 (K): HA 4.068 4.068 4.133 -0.065 RESID 7 (K): CA 59.684 59.684 58.945 0.739 RESID 7 (K): CB 32.837 32.837 31.977 0.860 RESID 7 (K): H 8.395 8.395 7.655 0.740 RESID 8 (L): N 120.110 120.110 119.514 0.596 RESID 8 (L): HA 3.974 3.974 4.178 -0.204 RESID 8 (L): CA 58.238 58.238 57.919 0.319 RESID 8 (L): CB 41.454 41.454 41.494 -0.040 RESID 8 (L): H 8.546 8.546 8.212 0.334 RESID 9 (A): N 118.910 118.910 121.245 -2.335 RESID 9 (A): HA 3.876 3.876 4.019 -0.143 RESID 9 (A): CA 55.636 55.636 54.986 0.650 RESID 9 (A): CB 18.575 18.575 18.282 0.293 RESID 9 (A): H 8.076 8.076 8.327 -0.251 RESID 10 (R): N 116.760 116.760 118.306 -1.546 RESID 10 (R): HA 3.952 3.952 3.915 0.037 RESID 10 (R): CA 58.710 58.710 59.486 -0.776 RESID 10 (R): CB 29.724 29.724 30.076 -0.352 RESID 10 (R): H 7.556 7.556 7.655 -0.099 RESID 11 (Y): N 117.102 117.102 118.423 -1.321 RESID 11 (Y): HA 4.347 4.347 4.174 0.173 RESID 11 (Y): CA 61.698 61.698 61.463 0.235 RESID 11 (Y): CB 38.308 38.308 38.572 -0.265 RESID 11 (Y): H 7.510 7.510 7.316 0.194 RESID 12 (L): N 116.791 116.791 117.567 -0.776 RESID 12 (L): HA 3.897 3.897 3.853 0.044 RESID 12 (L): CA 57.576 57.576 57.185 0.391 RESID 12 (L): CB 40.946 40.946 41.389 -0.443 RESID 12 (L): H 7.893 7.893 7.665 0.228 RESID 13 (E): N 117.866 117.866 117.699 0.167 RESID 13 (E): HA 3.248 3.248 4.045 -0.797 RESID 13 (E): CA 57.666 57.666 57.716 -0.050 RESID 13 (E): CB 28.253 28.253 29.585 -1.332 RESID 13 (E): H 7.975 7.975 8.209 -0.234 RESID 14 (D): N 116.190 116.190 118.185 -1.995 RESID 14 (D): HA 4.637 4.637 4.567 0.070 RESID 14 (D): CA 54.135 54.135 54.626 -0.491 RESID 14 (D): CB 38.654 38.654 40.848 -2.194 RESID 14 (D): H 7.293 7.293 7.627 -0.334 RESID 15 (L): N 119.530 119.530 119.069 0.461 RESID 15 (L): HA 4.309 4.309 4.313 -0.004 RESID 15 (L): CA 54.689 54.689 54.040 0.649 RESID 15 (L): CB 41.930 41.930 42.759 -0.829 RESID 15 (L): H 7.301 7.301 7.182 0.119 RESID 16 (E): N 121.840 121.840 120.116 1.724 RESID 16 (E): HA 4.516 4.516 4.154 0.362 RESID 16 (E): CA 55.806 55.806 56.243 -0.438 RESID 16 (E): CB 29.232 29.232 31.007 -1.775 RESID 16 (E): H 8.837 8.837 8.376 0.461 RESID 17 (D): N 122.070 122.070 125.482 -3.412 RESID 17 (D): HA 4.349 4.349 4.317 0.032 RESID 17 (D): CA 58.768 58.768 57.528 1.240 RESID 17 (D): CB 40.358 40.358 40.471 -0.113 RESID 17 (D): H 8.951 8.951 8.797 0.154 RESID 18 (V): N 118.150 118.150 118.912 -0.762 RESID 18 (V): HA 3.859 3.859 3.793 0.066 RESID 18 (V): CA 65.986 65.986 65.597 0.389 RESID 18 (V): CB 31.543 31.543 31.638 -0.095 RESID 18 (V): H 8.613 8.613 8.122 0.491 RESID 19 (D): N 120.600 120.600 119.736 0.864 RESID 19 (D): HA 4.706 4.706 4.478 0.228 RESID 19 (D): CA 56.820 56.820 57.100 -0.280 RESID 19 (D): CB 41.858 41.858 40.314 1.544 RESID 19 (D): H 7.358 7.358 7.899 -0.541 RESID 20 (L): N 123.020 123.020 121.947 1.073 RESID 20 (L): HA 4.147 4.147 4.077 0.070 RESID 20 (L): CA 58.115 58.115 58.327 -0.212 RESID 20 (L): CB 40.919 40.919 41.943 -1.024 RESID 20 (L): H 8.635 8.635 8.276 0.359 RESID 21 (K): N 119.120 119.120 118.317 0.803 RESID 21 (K): HA 4.032 4.032 4.049 -0.017 RESID 21 (K): CA 60.340 60.340 59.908 0.432 RESID 21 (K): CB 32.291 32.291 32.098 0.193 RESID 21 (K): H 7.914 7.914 7.700 0.214 RESID 22 (K): N 118.660 118.660 119.083 -0.423 RESID 22 (K): HA 4.180 4.180 4.205 -0.025 RESID 22 (K): CA 60.179 60.179 58.757 1.422 RESID 22 (K): CB 33.615 33.615 32.058 1.557 RESID 22 (K): H 7.715 7.715 7.489 0.226 RESID 23 (F): N 123.360 123.360 121.469 1.891 RESID 23 (F): HA 3.971 3.971 4.286 -0.315 RESID 23 (F): CA 61.390 61.390 61.786 -0.396 RESID 23 (F): CB 40.453 40.453 39.223 1.230 RESID 23 (F): H 9.148 9.148 8.008 1.140 RESID 24 (K): N 117.660 117.660 119.674 -2.014 RESID 24 (K): HA 3.775 3.775 4.119 -0.344 RESID 24 (K): CA 61.215 61.215 59.667 1.548 RESID 24 (K): CB 33.307 33.307 32.533 0.774 RESID 24 (K): H 8.750 8.750 7.763 0.987 RESID 25 (M): N 118.140 118.140 119.400 -1.260 RESID 25 (M): HA 3.955 3.955 4.072 -0.117 RESID 25 (M): CA 59.261 59.261 59.078 0.183 RESID 25 (M): CB 32.276 32.276 32.676 -0.400 RESID 25 (M): H 8.005 8.005 8.231 -0.226 RESID 26 (H): N 114.610 114.610 119.118 -4.508 RESID 26 (H): HA 4.321 4.321 4.615 -0.294 RESID 26 (H): CA 59.208 59.208 59.378 -0.170 RESID 26 (H): CB 29.572 29.572 30.500 -0.928 RESID 26 (H): H 7.779 7.779 7.791 -0.012 RESID 27 (L): N 119.460 119.460 118.751 0.709 RESID 27 (L): HA 4.001 4.001 4.371 -0.370 RESID 27 (L): CA 57.746 57.746 56.466 1.280 RESID 27 (L): CB 42.906 42.906 41.034 1.872 RESID 27 (L): H 7.954 7.954 7.636 0.318 RESID 28 (E): N 116.810 116.810 120.985 -4.175 RESID 28 (E): HA 4.303 4.303 4.212 0.091 RESID 28 (E): CA 57.240 57.240 58.587 -1.347 RESID 28 (E): CB 28.501 28.501 29.890 -1.389 RESID 28 (E): H 7.870 7.870 8.716 -0.846 RESID 29 (D): N 116.732 116.732 118.328 -1.596 RESID 29 (D): HA 4.868 4.868 4.657 0.211 RESID 29 (D): CA 52.127 52.127 52.706 -0.579 RESID 29 (D): CB 38.930 38.930 39.236 -0.306 RESID 29 (D): H 7.548 7.548 7.696 -0.148 RESID 30 (Y): N 125.460 125.460 122.368 3.092 RESID 30 (Y): HA 4.334 4.334 4.319 0.015 RESID 30 (Y): CA 58.750 58.750 57.685 1.065 RESID 30 (Y): CB 39.049 39.049 39.172 -0.123 RESID 30 (Y): H 6.837 6.837 7.464 -0.627 RESID 32 (P): HA 4.533 4.533 4.527 0.006 RESID 32 (P): CA 63.322 63.322 63.026 0.296 RESID 32 (P): CB 31.329 31.329 31.883 -0.554 RESID 33 (Q): N 120.060 120.060 121.702 -1.642 RESID 33 (Q): HA 4.287 4.287 4.332 -0.045 RESID 33 (Q): CA 56.012 56.012 54.669 1.343 RESID 33 (Q): CB 29.730 29.730 29.273 0.457 RESID 33 (Q): H 8.453 8.453 8.621 -0.168 RESID 34 (K): N 121.020 121.020 118.571 2.449 RESID 34 (K): HA 4.127 4.127 4.029 0.098 RESID 34 (K): CA 57.248 57.248 56.721 0.527 RESID 34 (K): CB 31.837 31.837 31.348 0.489 RESID 34 (K): H 8.376 8.376 8.208 0.168 RESID 35 (G): N 110.370 110.370 109.512 0.858 RESID 35 (G): CA 45.999 45.999 45.277 0.722 RESID 35 (G): H 8.630 8.630 8.576 0.054 RESID 36 (C): N 117.850 117.850 123.361 -5.511 RESID 36 (C): HA 4.684 4.684 4.681 0.003 RESID 36 (C): CA 58.492 58.492 59.036 -0.544 RESID 36 (C): CB 29.919 29.919 28.350 1.569 RESID 36 (C): H 7.855 7.855 8.122 -0.267 RESID 37 (I): N 125.540 125.540 127.294 -1.754 RESID 37 (I): HA 4.604 4.604 4.210 0.394 RESID 37 (I): CA 58.243 58.243 59.663 -1.419 RESID 37 (I): CB 39.328 39.328 38.429 0.899 RESID 37 (I): H 9.362 9.362 8.606 0.756 RESID 38 (P): HA 4.350 4.350 4.352 -0.002 RESID 38 (P): CA 62.245 62.245 62.727 -0.482 RESID 38 (P): CB 32.460 32.460 32.027 0.433 RESID 39 (L): N 120.950 120.950 124.343 -3.393 RESID 39 (L): HA 3.890 3.890 4.288 -0.398 RESID 39 (L): CA 52.353 52.353 52.965 -0.612 RESID 39 (L): CB 41.378 41.378 40.564 0.814 RESID 39 (L): H 7.503 7.503 8.214 -0.711 RESID 40 (P): HA 4.350 4.350 4.508 -0.158 RESID 40 (P): CA 62.301 62.301 62.483 -0.182 RESID 40 (P): CB 32.248 32.248 32.482 -0.234 RESID 41 (R): N 127.030 127.030 123.902 3.128 RESID 41 (R): HA 3.828 3.828 4.365 -0.537 RESID 41 (R): CA 60.704 60.704 59.389 1.315 RESID 41 (R): CB 30.281 30.281 29.753 0.528 RESID 41 (R): H 8.997 8.997 8.642 0.355 RESID 42 (G): N 106.770 106.770 108.297 -1.527 RESID 42 (G): CA 47.505 47.505 46.439 1.066 RESID 42 (G): H 8.820 8.820 8.581 0.239 RESID 43 (Q): N 118.070 118.070 120.805 -2.735 RESID 43 (Q): HA 4.014 4.014 4.083 -0.069 RESID 43 (Q): CA 58.697 58.697 58.790 -0.093 RESID 43 (Q): CB 29.820 29.820 28.807 1.013 RESID 43 (Q): H 7.724 7.724 7.595 0.129 RESID 44 (T): N 115.670 115.670 115.735 -0.065 RESID 44 (T): HA 4.220 4.220 3.987 0.233 RESID 44 (T): CA 67.781 67.781 66.647 1.134 RESID 44 (T): CB 67.781 67.781 68.768 -0.987 RESID 44 (T): H 7.641 7.641 7.863 -0.222 RESID 45 (E): N 119.340 119.340 120.315 -0.975 RESID 45 (E): HA 3.750 3.750 4.037 -0.287 RESID 45 (E): CA 59.829 59.829 59.111 0.718 RESID 45 (E): CB 29.325 29.325 29.233 0.092 RESID 45 (E): H 8.412 8.412 8.279 0.133 RESID 46 (K): N 115.700 115.700 118.924 -3.224 RESID 46 (K): HA 4.172 4.172 4.151 0.021 RESID 46 (K): CA 56.837 56.837 56.639 0.198 RESID 46 (K): CB 33.281 33.281 32.794 0.487 RESID 46 (K): H 7.289 7.289 7.454 -0.165 RESID 47 (A): N 121.880 121.880 123.267 -1.387 RESID 47 (A): HA 4.287 4.287 4.166 0.121 RESID 47 (A): CA 53.101 53.101 52.794 0.307 RESID 47 (A): CB 19.676 19.676 19.032 0.644 RESID 47 (A): H 7.072 7.072 7.398 -0.326 RESID 48 (D): N 121.440 121.440 124.462 -3.022 RESID 48 (D): HA 4.663 4.663 4.466 0.197 RESID 48 (D): CA 52.046 52.046 53.180 -1.134 RESID 48 (D): CB 39.703 39.703 41.819 -2.116 RESID 48 (D): H 8.654 8.654 8.211 0.443 RESID 49 (H): N 112.540 112.540 118.756 -6.216 RESID 49 (H): HA 3.972 3.972 4.185 -0.213 RESID 49 (H): CA 60.276 60.276 60.373 -0.097 RESID 49 (H): CB 28.741 28.741 29.705 -0.964 RESID 49 (H): H 8.316 8.316 8.207 0.109 RESID 50 (V): N 117.460 117.460 117.555 -0.095 RESID 50 (V): HA 3.677 3.677 3.784 -0.107 RESID 50 (V): CA 65.823 65.823 66.922 -1.099 RESID 50 (V): CB 31.803 31.803 31.693 0.110 RESID 50 (V): H 7.610 7.610 8.098 -0.488 RESID 51 (D): N 121.430 121.430 119.890 1.540 RESID 51 (D): HA 4.435 4.435 4.368 0.067 RESID 51 (D): CA 56.592 56.592 57.561 -0.969 RESID 51 (D): CB 39.415 39.415 40.274 -0.859 RESID 51 (D): H 8.490 8.490 8.107 0.383 RESID 52 (L): N 121.030 121.030 120.098 0.932 RESID 52 (L): HA 3.967 3.967 3.935 0.032 RESID 52 (L): CA 57.677 57.677 58.411 -0.734 RESID 52 (L): CB 41.708 41.708 41.807 -0.099 RESID 52 (L): H 8.649 8.649 8.671 -0.022 RESID 53 (A): N 120.440 120.440 119.783 0.657 RESID 53 (A): HA 3.935 3.935 4.070 -0.135 RESID 53 (A): CA 55.598 55.598 55.068 0.530 RESID 53 (A): CB 18.094 18.094 18.226 -0.132 RESID 53 (A): H 7.423 7.423 7.676 -0.253 RESID 54 (T): N 113.210 113.210 116.455 -3.245 RESID 54 (T): HA 3.712 3.712 4.083 -0.371 RESID 54 (T): CA 66.864 66.864 67.133 -0.269 RESID 54 (T): CB 68.868 68.868 68.797 0.071 RESID 54 (T): H 7.683 7.683 7.603 0.080 RESID 55 (L): N 122.800 122.800 122.024 0.776 RESID 55 (L): HA 4.174 4.174 4.115 0.059 RESID 55 (L): CA 58.403 58.403 57.858 0.545 RESID 55 (L): CB 43.038 43.038 41.807 1.231 RESID 55 (L): H 8.314 8.314 8.306 0.008 RESID 56 (M): N 115.790 115.790 119.871 -4.081 RESID 56 (M): HA 3.831 3.831 4.258 -0.427 RESID 56 (M): CA 60.849 60.849 58.671 2.178 RESID 56 (M): CB 34.668 34.668 32.735 1.933 RESID 56 (M): H 8.379 8.379 7.891 0.488 RESID 57 (I): N 120.370 120.370 115.270 5.100 RESID 57 (I): HA 3.437 3.437 4.065 -0.628 RESID 57 (I): CA 64.850 64.850 63.639 1.211 RESID 57 (I): CB 38.352 38.352 37.836 0.516 RESID 57 (I): H 8.007 8.007 7.625 0.382 RESID 58 (D): N 122.569 122.569 120.825 1.744 RESID 58 (D): HA 4.347 4.347 4.394 -0.047 RESID 58 (D): CA 56.662 56.662 56.877 -0.215 RESID 58 (D): CB 37.910 37.910 40.801 -2.891 RESID 58 (D): H 9.271 9.271 8.104 1.167 RESID 59 (F): N 114.340 114.340 119.151 -4.811 RESID 59 (F): HA 4.224 4.224 4.381 -0.157 RESID 59 (F): CA 61.376 61.376 59.881 1.495 RESID 59 (F): CB 40.530 40.530 40.068 0.462 RESID 59 (F): H 8.025 8.025 8.107 -0.082 RESID 60 (N): N 112.830 112.830 115.453 -2.623 RESID 60 (N): HA 4.132 4.132 4.516 -0.384 RESID 60 (N): CA 54.614 54.614 53.350 1.264 RESID 60 (N): CB 42.960 42.960 40.814 2.146 RESID 60 (N): H 7.601 7.601 7.856 -0.255 RESID 61 (G): N 110.840 110.840 107.619 3.221 RESID 61 (G): CA 44.742 44.742 44.384 0.358 RESID 61 (G): H 8.626 8.626 7.320 1.306 RESID 62 (E): N 117.990 117.990 121.751 -3.761 RESID 62 (E): HA 3.932 3.932 3.730 0.202 RESID 62 (E): CA 61.739 61.739 59.282 2.457 RESID 62 (E): CB 30.248 30.248 29.627 0.622 RESID 62 (E): H 8.841 8.841 8.745 0.096 RESID 63 (E): N 118.090 118.090 118.404 -0.314 RESID 63 (E): HA 4.028 4.028 3.402 0.626 RESID 63 (E): CA 60.752 60.752 59.518 1.234 RESID 63 (E): CB 28.324 28.324 28.506 -0.182 RESID 63 (E): H 8.535 8.535 8.562 -0.027 RESID 64 (K): N 119.720 119.720 119.909 -0.189 RESID 64 (K): HA 4.082 4.082 4.044 0.038 RESID 64 (K): CA 59.184 59.184 59.008 0.176 RESID 64 (K): CB 31.758 31.758 32.130 -0.372 RESID 64 (K): H 9.107 9.107 7.979 1.128 RESID 65 (A): N 120.030 120.030 123.033 -3.003 RESID 65 (A): HA 3.918 3.918 4.140 -0.222 RESID 65 (A): CA 55.934 55.934 55.214 0.720 RESID 65 (A): CB 19.589 19.589 18.396 1.193 RESID 65 (A): H 8.179 8.179 8.005 0.174 RESID 66 (W): N 116.210 116.210 118.839 -2.629 RESID 66 (W): HA 3.974 3.974 4.352 -0.378 RESID 66 (W): CA 61.302 61.302 58.405 2.897 RESID 66 (W): CB 28.955 28.955 28.065 0.890 RESID 66 (W): H 7.900 7.900 7.524 0.376 RESID 67 (A): N 119.640 119.640 122.437 -2.797 RESID 67 (A): HA 4.031 4.031 4.113 -0.082 RESID 67 (A): CA 55.612 55.612 55.002 0.610 RESID 67 (A): CB 18.106 18.106 18.199 -0.093 RESID 67 (A): H 7.754 7.754 7.561 0.193 RESID 68 (M): N 118.260 118.260 117.212 1.048 RESID 68 (M): HA 4.262 4.262 4.242 0.020 RESID 68 (M): CA 58.647 58.647 56.967 1.680 RESID 68 (M): CB 34.369 34.369 31.977 2.392 RESID 68 (M): H 8.500 8.500 8.180 0.320 RESID 69 (A): N 120.358 120.358 122.557 -2.199 RESID 69 (A): HA 3.573 3.573 4.068 -0.495 RESID 69 (A): CA 55.629 55.629 55.170 0.459 RESID 69 (A): CB 17.713 17.713 18.505 -0.792 RESID 69 (A): H 7.922 7.922 8.371 -0.449 RESID 70 (V): N 114.916 114.916 114.835 0.081 RESID 70 (V): HA 3.403 3.403 3.115 0.288 RESID 70 (V): CA 67.934 67.934 64.796 3.138 RESID 70 (V): CB 32.288 32.288 30.665 1.623 RESID 70 (V): H 8.202 8.202 7.708 0.494 RESID 71 (W): N 118.400 118.400 122.518 -4.118 RESID 71 (W): HA 4.137 4.137 4.272 -0.135 RESID 71 (W): CA 62.262 62.262 61.257 1.005 RESID 71 (W): CB 29.242 29.242 29.781 -0.539 RESID 71 (W): H 7.806 7.806 7.491 0.315 RESID 72 (I): N 119.430 119.430 118.798 0.632 RESID 72 (I): HA 3.122 3.122 3.582 -0.460 RESID 72 (I): CA 65.863 65.863 63.602 2.261 RESID 72 (I): CB 36.670 36.670 37.034 -0.364 RESID 72 (I): H 8.654 8.654 7.580 1.074 RESID 73 (F): N 118.760 118.760 119.230 -0.470 RESID 73 (F): HA 4.514 4.514 4.126 0.388 RESID 73 (F): CA 59.154 59.154 59.283 -0.129 RESID 73 (F): CB 37.321 37.321 36.941 0.380 RESID 73 (F): H 9.015 9.015 7.315 1.700 RESID 74 (A): N 118.190 118.190 120.119 -1.929 RESID 74 (A): HA 3.661 3.661 3.952 -0.291 RESID 74 (A): CA 55.162 55.162 54.571 0.591 RESID 74 (A): CB 17.151 17.151 17.611 -0.460 RESID 74 (A): H 7.363 7.363 7.653 -0.290 RESID 75 (A): N 122.920 122.920 122.710 0.210 RESID 75 (A): HA 3.735 3.735 3.890 -0.155 RESID 75 (A): CA 54.626 54.626 54.312 0.314 RESID 75 (A): CB 17.577 17.577 18.350 -0.773 RESID 75 (A): H 7.640 7.640 7.110 0.530 RESID 76 (I): N 108.850 108.850 115.085 -6.235 RESID 76 (I): HA 4.496 4.496 4.040 0.456 RESID 76 (I): CA 60.678 60.678 61.131 -0.453 RESID 76 (I): CB 37.392 37.392 36.710 0.682 RESID 76 (I): H 7.901 7.901 7.606 0.295 RESID 77 (N): N 116.232 116.232 118.197 -1.965 RESID 77 (N): HA 4.258 4.258 4.298 -0.040 RESID 77 (N): CA 55.070 55.070 54.423 0.646 RESID 77 (N): CB 36.918 36.918 36.562 0.356 RESID 77 (N): H 7.865 7.865 7.845 0.020 RESID 78 (R): N 118.810 118.810 118.249 0.561 RESID 78 (R): HA 4.968 4.968 4.501 0.467 RESID 78 (R): CA 50.923 50.923 54.673 -3.750 RESID 78 (R): CB 26.617 26.617 31.044 -4.427 RESID 78 (R): H 8.325 8.325 7.679 0.646 RESID 79 (R): N 122.270 122.270 120.004 2.266 RESID 79 (R): HA 3.911 3.911 3.925 -0.014 RESID 79 (R): CA 59.194 59.194 60.036 -0.842 RESID 79 (R): CB 29.558 29.558 30.088 -0.530 RESID 79 (R): H 8.171 8.171 8.512 -0.341 RESID 80 (D): N 117.180 117.180 119.444 -2.264 RESID 80 (D): HA 3.859 3.859 4.431 -0.572 RESID 80 (D): CA 56.165 56.165 57.029 -0.864 RESID 80 (D): CB 38.372 38.372 40.198 -1.826 RESID 80 (D): H 9.124 9.124 8.152 0.972 RESID 81 (L): N 120.540 120.540 119.868 0.672 RESID 81 (L): HA 3.839 3.839 4.114 -0.275 RESID 81 (L): CA 56.763 56.763 57.109 -0.346 RESID 81 (L): CB 40.289 40.289 41.867 -1.578 RESID 81 (L): H 7.267 7.267 8.282 -1.015 RESID 82 (Y): N 119.140 119.140 120.777 -1.637 RESID 82 (Y): HA 4.159 4.159 4.248 -0.089 RESID 82 (Y): CA 62.239 62.239 61.167 1.072 RESID 82 (Y): CB 38.691 38.691 38.342 0.349 RESID 82 (Y): H 8.041 8.041 8.086 -0.045 RESID 83 (E): N 115.620 115.620 119.762 -4.142 RESID 83 (E): HA 3.696 3.696 3.600 0.096 RESID 83 (E): CA 59.080 59.080 59.426 -0.346 RESID 83 (E): CB 29.137 29.137 29.448 -0.311 RESID 83 (E): H 8.194 8.194 7.776 0.418 RESID 84 (K): N 118.080 118.080 118.181 -0.101 RESID 84 (K): HA 3.917 3.917 4.108 -0.191 RESID 84 (K): CA 59.764 59.764 58.721 1.043 RESID 84 (K): CB 33.374 33.374 32.564 0.810 RESID 84 (K): H 7.446 7.446 7.411 0.035 RESID 85 (A): N 120.470 120.470 123.066 -2.596 RESID 85 (A): HA 4.123 4.123 4.084 0.039 RESID 85 (A): CA 55.110 55.110 54.875 0.235 RESID 85 (A): CB 18.382 18.382 18.178 0.204 RESID 85 (A): H 8.651 8.651 8.364 0.287 RESID 86 (K): N 117.610 117.610 119.334 -1.724 RESID 86 (K): HA 4.010 4.010 4.113 -0.103 RESID 86 (K): CA 59.169 59.169 58.432 0.737 RESID 86 (K): CB 31.791 31.791 32.166 -0.374 RESID 86 (K): H 8.059 8.059 7.813 0.246 RESID 87 (R): N 116.900 116.900 114.776 2.124 RESID 87 (R): HA 4.165 4.165 4.247 -0.082 RESID 87 (R): CA 57.700 57.700 57.769 -0.069 RESID 87 (R): CB 30.316 30.316 30.672 -0.356 RESID 87 (R): H 7.196 7.196 7.699 -0.503 RESID 88 (D): N 119.290 119.290 118.188 1.102 RESID 88 (D): HA 4.694 4.694 4.683 0.011 RESID 88 (D): CA 53.669 53.669 54.365 -0.696 RESID 88 (D): CB 42.419 42.419 41.991 0.428 RESID 88 (D): H 7.507 7.507 7.820 -0.313 RESID 89 (E): N 119.970 119.970 121.272 -1.302 RESID 89 (E): HA 3.404 3.404 4.020 -0.616 RESID 89 (E): CA 54.435 54.435 55.032 -0.597 RESID 89 (E): CB 28.221 28.221 29.292 -1.071 RESID 89 (E): H 7.337 7.337 7.569 -0.232 RESID 90 (P): HA 4.206 4.206 4.353 -0.147 RESID 90 (P): CA 63.256 63.256 62.909 0.347 RESID 90 (P): CB 31.793 31.793 32.559 -0.766 N HA C CA CB H RESID 3 (S): -0.604 0.224 ----- -0.801 -0.052 0.457 RESID 4 (T): -3.315 0.013 ----- -1.459 -0.335 0.089 RESID 5 (R): 1.193 -0.134 ----- -0.862 0.778 -0.179 RESID 6 (C): 2.172 -0.036 ----- -0.434 0.331 0.189 RESID 7 (K): 2.794 -0.065 ----- 0.739 0.860 0.740 RESID 8 (L): 0.596 -0.204 ----- 0.319 -0.040 0.334 RESID 9 (A): -2.335 -0.143 ----- 0.650 0.293 -0.251 RESID 10 (R): -1.546 0.037 ----- -0.776 -0.352 -0.099 RESID 11 (Y): -1.321 0.173 ----- 0.235 -0.265 0.194 RESID 12 (L): -0.776 0.044 ----- 0.391 -0.443 0.228 RESID 13 (E): 0.167 -0.797 ----- -0.050 -1.332 -0.234 RESID 14 (D): -1.995 0.070 ----- -0.491 -2.194 -0.334 RESID 15 (L): 0.461 -0.004 ----- 0.649 -0.829 0.119 RESID 16 (E): 1.724 0.362 ----- -0.438 -1.775 0.461 RESID 17 (D): -3.412 0.032 ----- 1.240 -0.113 0.154 RESID 18 (V): -0.762 0.066 ----- 0.389 -0.095 0.491 RESID 19 (D): 0.864 0.228 ----- -0.280 1.544 -0.541 RESID 20 (L): 1.073 0.070 ----- -0.212 -1.024 0.359 RESID 21 (K): 0.803 -0.017 ----- 0.432 0.193 0.214 RESID 22 (K): -0.423 -0.025 ----- 1.422 1.557 0.226 RESID 23 (F): 1.891 -0.315 ----- -0.396 1.230 1.140 RESID 24 (K): -2.014 -0.344 ----- 1.548 0.774 0.987 RESID 25 (M): -1.260 -0.117 ----- 0.183 -0.400 -0.226 RESID 26 (H): -4.508 -0.294 ----- -0.170 -0.928 -0.012 RESID 27 (L): 0.709 -0.370 ----- 1.280 1.872 0.318 RESID 28 (E): -4.175 0.091 ----- -1.347 -1.389 -0.846 RESID 29 (D): -1.596 0.211 ----- -0.579 -0.306 -0.148 RESID 30 (Y): 3.092 0.015 ----- 1.065 -0.123 -0.627 RESID 32 (P): ----- 0.006 ----- 0.296 -0.554 ----- RESID 33 (Q): -1.642 -0.045 ----- 1.343 0.457 -0.168 RESID 34 (K): 2.449 0.098 ----- 0.527 0.489 0.168 RESID 35 (G): 0.858 ----- ----- 0.722 ----- 0.054 RESID 36 (C): -5.511 0.003 ----- -0.544 1.569 -0.267 RESID 37 (I): -1.754 0.394 ----- -1.419 0.899 0.756 RESID 38 (P): ----- -0.002 ----- -0.482 0.433 ----- RESID 39 (L): -3.393 -0.398 ----- -0.612 0.814 -0.711 RESID 40 (P): ----- -0.158 ----- -0.182 -0.234 ----- RESID 41 (R): 3.128 -0.537 ----- 1.315 0.528 0.355 RESID 42 (G): -1.527 ----- ----- 1.066 ----- 0.239 RESID 43 (Q): -2.735 -0.069 ----- -0.093 1.013 0.129 RESID 44 (T): -0.065 0.233 ----- 1.134 -0.987 -0.222 RESID 45 (E): -0.975 -0.287 ----- 0.718 0.092 0.133 RESID 46 (K): -3.224 0.021 ----- 0.198 0.487 -0.165 RESID 47 (A): -1.387 0.121 ----- 0.307 0.644 -0.326 RESID 48 (D): -3.022 0.197 ----- -1.134 -2.116 0.443 RESID 49 (H): -6.216 -0.213 ----- -0.097 -0.964 0.109 RESID 50 (V): -0.095 -0.107 ----- -1.099 0.110 -0.488 RESID 51 (D): 1.540 0.067 ----- -0.969 -0.859 0.383 RESID 52 (L): 0.932 0.032 ----- -0.734 -0.099 -0.022 RESID 53 (A): 0.657 -0.135 ----- 0.530 -0.132 -0.253 RESID 54 (T): -3.245 -0.371 ----- -0.269 0.071 0.080 RESID 55 (L): 0.776 0.059 ----- 0.545 1.231 0.008 RESID 56 (M): -4.081 -0.427 ----- 2.178 1.933 0.488 RESID 57 (I): 5.100 -0.628 ----- 1.211 0.516 0.382 RESID 58 (D): 1.744 -0.047 ----- -0.215 -2.891 1.167 RESID 59 (F): -4.811 -0.157 ----- 1.495 0.462 -0.082 RESID 60 (N): -2.623 -0.384 ----- 1.264 2.146 -0.255 RESID 61 (G): 3.221 ----- ----- 0.358 ----- 1.306 RESID 62 (E): -3.761 0.202 ----- 2.457 0.622 0.096 RESID 63 (E): -0.314 0.626 ----- 1.234 -0.182 -0.027 RESID 64 (K): -0.189 0.038 ----- 0.176 -0.372 1.128 RESID 65 (A): -3.003 -0.222 ----- 0.720 1.193 0.174 RESID 66 (W): -2.629 -0.378 ----- 2.897 0.890 0.376 RESID 67 (A): -2.797 -0.082 ----- 0.610 -0.093 0.193 RESID 68 (M): 1.048 0.020 ----- 1.680 2.392 0.320 RESID 69 (A): -2.199 -0.495 ----- 0.459 -0.792 -0.449 RESID 70 (V): 0.081 0.288 ----- 3.138 1.623 0.494 RESID 71 (W): -4.118 -0.135 ----- 1.005 -0.539 0.315 RESID 72 (I): 0.632 -0.460 ----- 2.261 -0.364 1.074 RESID 73 (F): -0.470 0.388 ----- -0.129 0.380 1.700 RESID 74 (A): -1.929 -0.291 ----- 0.591 -0.460 -0.290 RESID 75 (A): 0.210 -0.155 ----- 0.314 -0.773 0.530 RESID 76 (I): -6.235 0.456 ----- -0.453 0.682 0.295 RESID 77 (N): -1.965 -0.040 ----- 0.646 0.356 0.020 RESID 78 (R): 0.561 0.467 ----- -3.750 -4.427 0.646 RESID 79 (R): 2.266 -0.014 ----- -0.842 -0.530 -0.341 RESID 80 (D): -2.264 -0.572 ----- -0.864 -1.826 0.972 RESID 81 (L): 0.672 -0.275 ----- -0.346 -1.578 -1.015 RESID 82 (Y): -1.637 -0.089 ----- 1.072 0.349 -0.045 RESID 83 (E): -4.142 0.096 ----- -0.346 -0.311 0.418 RESID 84 (K): -0.101 -0.191 ----- 1.043 0.810 0.035 RESID 85 (A): -2.596 0.039 ----- 0.235 0.204 0.287 RESID 86 (K): -1.724 -0.103 ----- 0.737 -0.374 0.246 RESID 87 (R): 2.124 -0.082 ----- -0.069 -0.356 -0.503 RESID 88 (D): 1.102 0.011 ----- -0.696 0.428 -0.313 RESID 89 (E): -1.302 -0.616 ----- -0.597 -1.071 -0.232 RESID 90 (P): ----- -0.147 ----- 0.347 -0.766 ----- DATA CS_STAT_INFO N RMS: 2.478 ppm Count: 83 Average Difference: 0.881 +/- 2.330 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 91 Average Difference: 0.064 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.065 ppm Count: 88 Average Difference: -0.262 +/- 1.038 ppm DATA CS_STAT_INFO CB RMS: 1.098 ppm Count: 85 Average Difference: 0.025 +/- 1.104 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 83 Average Difference: -0.151 +/- 0.489 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.156 4.156 4.349 -0.193 RESID 2 (A): CA 51.703 51.703 52.120 -0.416 RESID 2 (A): CB 19.641 19.641 19.385 0.256 RESID 3 (S): N 115.850 115.850 116.502 -0.652 RESID 3 (S): HA 4.696 4.696 4.433 0.263 RESID 3 (S): CA 57.756 57.756 57.135 0.621 RESID 3 (S): CB 64.325 64.325 64.664 -0.339 RESID 3 (S): H 8.757 8.757 8.443 0.314 RESID 4 (T): N 118.590 118.590 122.543 -3.953 RESID 4 (T): HA 4.213 4.213 4.254 -0.041 RESID 4 (T): CA 64.714 64.714 64.614 0.100 RESID 4 (T): CB 68.864 68.864 68.836 0.028 RESID 4 (T): H 8.854 8.854 8.761 0.093 RESID 5 (R): N 122.240 122.240 123.034 -0.794 RESID 5 (R): HA 3.969 3.969 4.086 -0.117 RESID 5 (R): CA 59.259 59.259 60.189 -0.930 RESID 5 (R): CB 30.271 30.271 30.038 0.233 RESID 5 (R): H 8.535 8.535 7.755 0.780 RESID 6 (C): N 118.400 118.400 116.320 2.080 RESID 6 (C): HA 4.247 4.247 4.261 -0.014 RESID 6 (C): CA 61.224 61.224 61.911 -0.687 RESID 6 (C): CB 27.203 27.203 26.722 0.481 RESID 6 (C): H 8.174 8.174 8.147 0.027 RESID 7 (K): N 123.084 123.084 121.286 1.798 RESID 7 (K): HA 4.068 4.068 4.055 0.013 RESID 7 (K): CA 59.684 59.684 59.659 0.025 RESID 7 (K): CB 32.837 32.837 32.341 0.496 RESID 7 (K): H 8.395 8.395 7.289 1.106 RESID 8 (L): N 120.110 120.110 120.587 -0.477 RESID 8 (L): HA 3.974 3.974 4.179 -0.205 RESID 8 (L): CA 58.238 58.238 58.292 -0.054 RESID 8 (L): CB 41.454 41.454 42.010 -0.556 RESID 8 (L): H 8.546 8.546 8.314 0.232 RESID 9 (A): N 118.910 118.910 120.754 -1.844 RESID 9 (A): HA 3.876 3.876 3.993 -0.117 RESID 9 (A): CA 55.636 55.636 55.073 0.563 RESID 9 (A): CB 18.575 18.575 18.277 0.298 RESID 9 (A): H 8.076 8.076 7.812 0.264 RESID 10 (R): N 116.760 116.760 118.580 -1.820 RESID 10 (R): HA 3.952 3.952 3.930 0.022 RESID 10 (R): CA 58.710 58.710 58.836 -0.126 RESID 10 (R): CB 29.724 29.724 29.847 -0.123 RESID 10 (R): H 7.556 7.556 7.858 -0.302 RESID 11 (Y): N 117.102 117.102 118.275 -1.173 RESID 11 (Y): HA 4.347 4.347 4.200 0.146 RESID 11 (Y): CA 61.698 61.698 61.494 0.204 RESID 11 (Y): CB 38.308 38.308 38.646 -0.338 RESID 11 (Y): H 7.510 7.510 7.447 0.063 RESID 12 (L): N 116.791 116.791 117.144 -0.353 RESID 12 (L): HA 3.897 3.897 3.840 0.057 RESID 12 (L): CA 57.576 57.576 57.169 0.407 RESID 12 (L): CB 40.946 40.946 41.342 -0.396 RESID 12 (L): H 7.893 7.893 7.688 0.205 RESID 13 (E): N 117.866 117.866 118.206 -0.340 RESID 13 (E): HA 3.248 3.248 4.146 -0.898 RESID 13 (E): CA 57.666 57.666 57.921 -0.255 RESID 13 (E): CB 28.253 28.253 29.673 -1.420 RESID 13 (E): H 7.975 7.975 8.232 -0.257 RESID 14 (D): N 116.190 116.190 117.365 -1.175 RESID 14 (D): HA 4.637 4.637 4.508 0.129 RESID 14 (D): CA 54.135 54.135 54.477 -0.343 RESID 14 (D): CB 38.654 38.654 40.977 -2.323 RESID 14 (D): H 7.293 7.293 7.572 -0.279 RESID 15 (L): N 119.530 119.530 120.749 -1.219 RESID 15 (L): HA 4.309 4.309 4.330 -0.021 RESID 15 (L): CA 54.689 54.689 54.379 0.310 RESID 15 (L): CB 41.930 41.930 42.751 -0.821 RESID 15 (L): H 7.301 7.301 7.187 0.114 RESID 16 (E): N 121.840 121.840 120.096 1.744 RESID 16 (E): HA 4.516 4.516 4.233 0.283 RESID 16 (E): CA 55.806 55.806 56.382 -0.576 RESID 16 (E): CB 29.232 29.232 30.419 -1.187 RESID 16 (E): H 8.837 8.837 8.275 0.562 RESID 17 (D): N 122.070 122.070 121.914 0.156 RESID 17 (D): HA 4.349 4.349 4.363 -0.014 RESID 17 (D): CA 58.768 58.768 57.887 0.881 RESID 17 (D): CB 40.358 40.358 40.574 -0.216 RESID 17 (D): H 8.951 8.951 8.705 0.246 RESID 18 (V): N 118.150 118.150 119.793 -1.643 RESID 18 (V): HA 3.859 3.859 3.821 0.038 RESID 18 (V): CA 65.986 65.986 65.576 0.410 RESID 18 (V): CB 31.543 31.543 31.459 0.084 RESID 18 (V): H 8.613 8.613 7.958 0.655 RESID 19 (D): N 120.600 120.600 119.245 1.355 RESID 19 (D): HA 4.706 4.706 4.522 0.184 RESID 19 (D): CA 56.820 56.820 57.028 -0.208 RESID 19 (D): CB 41.858 41.858 40.832 1.026 RESID 19 (D): H 7.358 7.358 7.577 -0.219 RESID 20 (L): N 123.020 123.020 121.687 1.333 RESID 20 (L): HA 4.147 4.147 4.097 0.050 RESID 20 (L): CA 58.115 58.115 57.846 0.269 RESID 20 (L): CB 40.919 40.919 41.828 -0.909 RESID 20 (L): H 8.635 8.635 8.074 0.561 RESID 21 (K): N 119.120 119.120 118.654 0.466 RESID 21 (K): HA 4.032 4.032 4.065 -0.033 RESID 21 (K): CA 60.340 60.340 60.069 0.271 RESID 21 (K): CB 32.291 32.291 32.239 0.052 RESID 21 (K): H 7.914 7.914 7.723 0.191 RESID 22 (K): N 118.660 118.660 119.820 -1.160 RESID 22 (K): HA 4.180 4.180 4.158 0.022 RESID 22 (K): CA 60.179 60.179 59.463 0.716 RESID 22 (K): CB 33.615 33.615 32.373 1.242 RESID 22 (K): H 7.715 7.715 7.518 0.197 RESID 23 (F): N 123.360 123.360 120.641 2.719 RESID 23 (F): HA 3.971 3.971 4.314 -0.343 RESID 23 (F): CA 61.390 61.390 61.423 -0.033 RESID 23 (F): CB 40.453 40.453 39.546 0.907 RESID 23 (F): H 9.148 9.148 8.466 0.682 RESID 24 (K): N 117.660 117.660 120.064 -2.404 RESID 24 (K): HA 3.775 3.775 4.047 -0.272 RESID 24 (K): CA 61.215 61.215 59.788 1.427 RESID 24 (K): CB 33.307 33.307 32.617 0.690 RESID 24 (K): H 8.750 8.750 7.887 0.863 RESID 25 (M): N 118.140 118.140 118.759 -0.619 RESID 25 (M): HA 3.955 3.955 4.038 -0.083 RESID 25 (M): CA 59.261 59.261 59.185 0.076 RESID 25 (M): CB 32.276 32.276 32.566 -0.290 RESID 25 (M): H 8.005 8.005 8.426 -0.421 RESID 26 (H): N 114.610 114.610 118.355 -3.745 RESID 26 (H): HA 4.321 4.321 4.513 -0.192 RESID 26 (H): CA 59.208 59.208 59.185 0.023 RESID 26 (H): CB 29.572 29.572 29.609 -0.037 RESID 26 (H): H 7.779 7.779 7.686 0.093 RESID 27 (L): N 119.460 119.460 119.841 -0.381 RESID 27 (L): HA 4.001 4.001 4.177 -0.176 RESID 27 (L): CA 57.746 57.746 57.234 0.511 RESID 27 (L): CB 42.906 42.906 41.713 1.193 RESID 27 (L): H 7.954 7.954 7.451 0.503 RESID 28 (E): N 116.810 116.810 117.492 -0.682 RESID 28 (E): HA 4.303 4.303 4.225 0.078 RESID 28 (E): CA 57.240 57.240 58.229 -0.989 RESID 28 (E): CB 28.501 28.501 29.742 -1.242 RESID 28 (E): H 7.870 7.870 8.352 -0.482 RESID 29 (D): N 116.732 116.732 117.085 -0.353 RESID 29 (D): HA 4.868 4.868 4.697 0.171 RESID 29 (D): CA 52.127 52.127 52.810 -0.683 RESID 29 (D): CB 38.930 38.930 39.996 -1.066 RESID 29 (D): H 7.548 7.548 7.498 0.050 RESID 30 (Y): N 125.460 125.460 123.364 2.096 RESID 30 (Y): HA 4.334 4.334 4.613 -0.279 RESID 30 (Y): CA 58.750 58.750 57.140 1.610 RESID 30 (Y): CB 39.049 39.049 39.090 -0.042 RESID 30 (Y): H 6.837 6.837 7.576 -0.739 RESID 32 (P): HA 4.533 4.533 4.504 0.029 RESID 32 (P): CA 63.322 63.322 62.728 0.593 RESID 32 (P): CB 31.329 31.329 32.495 -1.166 RESID 33 (Q): N 120.060 120.060 124.775 -4.715 RESID 33 (Q): HA 4.287 4.287 4.210 0.077 RESID 33 (Q): CA 56.012 56.012 56.465 -0.453 RESID 33 (Q): CB 29.730 29.730 30.494 -0.764 RESID 33 (Q): H 8.453 8.453 8.661 -0.208 RESID 34 (K): N 121.020 121.020 118.596 2.424 RESID 34 (K): HA 4.127 4.127 4.359 -0.232 RESID 34 (K): CA 57.248 57.248 56.493 0.755 RESID 34 (K): CB 31.837 31.837 32.748 -0.911 RESID 34 (K): H 8.376 8.376 7.896 0.480 RESID 35 (G): N 110.370 110.370 111.062 -0.692 RESID 35 (G): CA 45.999 45.999 45.240 0.759 RESID 35 (G): H 8.630 8.630 8.412 0.218 RESID 36 (C): N 117.850 117.850 118.127 -0.277 RESID 36 (C): HA 4.684 4.684 4.366 0.318 RESID 36 (C): CA 58.492 58.492 58.393 0.099 RESID 36 (C): CB 29.919 29.919 28.596 1.323 RESID 36 (C): H 7.855 7.855 7.825 0.030 RESID 37 (I): N 125.540 125.540 125.847 -0.307 RESID 37 (I): HA 4.604 4.604 4.375 0.229 RESID 37 (I): CA 58.243 58.243 58.810 -0.567 RESID 37 (I): CB 39.328 39.328 39.269 0.059 RESID 37 (I): H 9.362 9.362 8.252 1.110 RESID 38 (P): HA 4.350 4.350 4.564 -0.214 RESID 38 (P): CA 62.245 62.245 62.441 -0.197 RESID 38 (P): CB 32.460 32.460 32.289 0.171 RESID 39 (L): N 120.950 120.950 124.489 -3.539 RESID 39 (L): HA 3.890 3.890 4.348 -0.458 RESID 39 (L): CA 52.353 52.353 52.555 -0.202 RESID 39 (L): CB 41.378 41.378 41.751 -0.373 RESID 39 (L): H 7.503 7.503 8.173 -0.670 RESID 40 (P): HA 4.350 4.350 4.385 -0.035 RESID 40 (P): CA 62.301 62.301 62.602 -0.301 RESID 40 (P): CB 32.248 32.248 32.445 -0.197 RESID 41 (R): N 127.030 127.030 124.577 2.453 RESID 41 (R): HA 3.828 3.828 4.000 -0.172 RESID 41 (R): CA 60.704 60.704 59.349 1.355 RESID 41 (R): CB 30.281 30.281 29.606 0.675 RESID 41 (R): H 8.997 8.997 8.601 0.396 RESID 42 (G): N 106.770 106.770 106.786 -0.016 RESID 42 (G): CA 47.505 47.505 46.297 1.208 RESID 42 (G): H 8.820 8.820 8.588 0.232 RESID 43 (Q): N 118.070 118.070 120.357 -2.287 RESID 43 (Q): HA 4.014 4.014 4.142 -0.128 RESID 43 (Q): CA 58.697 58.697 58.695 0.002 RESID 43 (Q): CB 29.820 29.820 28.668 1.152 RESID 43 (Q): H 7.724 7.724 7.392 0.332 RESID 44 (T): N 115.670 115.670 114.919 0.751 RESID 44 (T): HA 4.220 4.220 4.049 0.171 RESID 44 (T): CA 67.781 67.781 66.093 1.688 RESID 44 (T): CB 67.781 67.781 68.709 -0.928 RESID 44 (T): H 7.641 7.641 7.558 0.083 RESID 45 (E): N 119.340 119.340 120.698 -1.358 RESID 45 (E): HA 3.750 3.750 3.996 -0.246 RESID 45 (E): CA 59.829 59.829 59.057 0.772 RESID 45 (E): CB 29.325 29.325 29.001 0.324 RESID 45 (E): H 8.412 8.412 8.234 0.178 RESID 46 (K): N 115.700 115.700 116.148 -0.448 RESID 46 (K): HA 4.172 4.172 4.178 -0.006 RESID 46 (K): CA 56.837 56.837 56.386 0.451 RESID 46 (K): CB 33.281 33.281 32.574 0.707 RESID 46 (K): H 7.289 7.289 7.495 -0.206 RESID 47 (A): N 121.880 121.880 122.728 -0.848 RESID 47 (A): HA 4.287 4.287 4.261 0.026 RESID 47 (A): CA 53.101 53.101 52.101 1.000 RESID 47 (A): CB 19.676 19.676 19.526 0.149 RESID 47 (A): H 7.072 7.072 7.432 -0.360 RESID 48 (D): N 121.440 121.440 123.078 -1.638 RESID 48 (D): HA 4.663 4.663 4.531 0.132 RESID 48 (D): CA 52.046 52.046 52.978 -0.932 RESID 48 (D): CB 39.703 39.703 42.893 -3.190 RESID 48 (D): H 8.654 8.654 8.324 0.330 RESID 49 (H): N 112.540 112.540 119.076 -6.536 RESID 49 (H): HA 3.972 3.972 4.218 -0.246 RESID 49 (H): CA 60.276 60.276 60.199 0.077 RESID 49 (H): CB 28.741 28.741 29.763 -1.022 RESID 49 (H): H 8.316 8.316 8.749 -0.433 RESID 50 (V): N 117.460 117.460 117.748 -0.288 RESID 50 (V): HA 3.677 3.677 3.709 -0.032 RESID 50 (V): CA 65.823 65.823 66.482 -0.659 RESID 50 (V): CB 31.803 31.803 31.424 0.379 RESID 50 (V): H 7.610 7.610 7.751 -0.141 RESID 51 (D): N 121.430 121.430 119.621 1.809 RESID 51 (D): HA 4.435 4.435 4.339 0.096 RESID 51 (D): CA 56.592 56.592 57.862 -1.270 RESID 51 (D): CB 39.415 39.415 40.508 -1.093 RESID 51 (D): H 8.490 8.490 8.129 0.361 RESID 52 (L): N 121.030 121.030 121.292 -0.262 RESID 52 (L): HA 3.967 3.967 3.807 0.160 RESID 52 (L): CA 57.677 57.677 58.318 -0.641 RESID 52 (L): CB 41.708 41.708 41.785 -0.077 RESID 52 (L): H 8.649 8.649 8.487 0.162 RESID 53 (A): N 120.440 120.440 118.883 1.557 RESID 53 (A): HA 3.935 3.935 4.027 -0.092 RESID 53 (A): CA 55.598 55.598 55.147 0.451 RESID 53 (A): CB 18.094 18.094 18.144 -0.050 RESID 53 (A): H 7.423 7.423 7.755 -0.332 RESID 54 (T): N 113.210 113.210 116.288 -3.078 RESID 54 (T): HA 3.712 3.712 4.148 -0.436 RESID 54 (T): CA 66.864 66.864 67.033 -0.169 RESID 54 (T): CB 68.868 68.868 68.630 0.238 RESID 54 (T): H 7.683 7.683 7.273 0.410 RESID 55 (L): N 122.800 122.800 122.344 0.456 RESID 55 (L): HA 4.174 4.174 4.117 0.057 RESID 55 (L): CA 58.403 58.403 58.125 0.278 RESID 55 (L): CB 43.038 43.038 41.491 1.547 RESID 55 (L): H 8.314 8.314 8.319 -0.005 RESID 56 (M): N 115.790 115.790 118.865 -3.075 RESID 56 (M): HA 3.831 3.831 4.361 -0.530 RESID 56 (M): CA 60.849 60.849 59.587 1.262 RESID 56 (M): CB 34.668 34.668 33.033 1.635 RESID 56 (M): H 8.379 8.379 7.868 0.511 RESID 57 (I): N 120.370 120.370 119.936 0.434 RESID 57 (I): HA 3.437 3.437 3.845 -0.408 RESID 57 (I): CA 64.850 64.850 64.583 0.267 RESID 57 (I): CB 38.352 38.352 38.171 0.181 RESID 57 (I): H 8.007 8.007 7.642 0.365 RESID 58 (D): N 122.569 122.569 119.523 3.046 RESID 58 (D): HA 4.347 4.347 4.459 -0.112 RESID 58 (D): CA 56.662 56.662 57.346 -0.684 RESID 58 (D): CB 37.910 37.910 41.281 -3.371 RESID 58 (D): H 9.271 9.271 8.058 1.213 RESID 59 (F): N 114.340 114.340 117.985 -3.645 RESID 59 (F): HA 4.224 4.224 4.516 -0.292 RESID 59 (F): CA 61.376 61.376 60.934 0.442 RESID 59 (F): CB 40.530 40.530 39.946 0.584 RESID 59 (F): H 8.025 8.025 8.044 -0.019 RESID 60 (N): N 112.830 112.830 115.869 -3.039 RESID 60 (N): HA 4.132 4.132 4.840 -0.708 RESID 60 (N): CA 54.614 54.614 54.248 0.366 RESID 60 (N): CB 42.960 42.960 40.781 2.179 RESID 60 (N): H 7.601 7.601 7.842 -0.241 RESID 61 (G): N 110.840 110.840 106.190 4.650 RESID 61 (G): CA 44.742 44.742 44.517 0.225 RESID 61 (G): H 8.626 8.626 7.275 1.351 RESID 62 (E): N 117.990 117.990 120.787 -2.797 RESID 62 (E): HA 3.932 3.932 4.470 -0.538 RESID 62 (E): CA 61.739 61.739 59.417 2.322 RESID 62 (E): CB 30.248 30.248 29.677 0.571 RESID 62 (E): H 8.841 8.841 8.871 -0.030 RESID 63 (E): N 118.090 118.090 119.643 -1.553 RESID 63 (E): HA 4.028 4.028 4.182 -0.154 RESID 63 (E): CA 60.752 60.752 59.321 1.431 RESID 63 (E): CB 28.324 28.324 28.941 -0.617 RESID 63 (E): H 8.535 8.535 8.731 -0.196 RESID 64 (K): N 119.720 119.720 119.265 0.455 RESID 64 (K): HA 4.082 4.082 4.222 -0.140 RESID 64 (K): CA 59.184 59.184 58.283 0.901 RESID 64 (K): CB 31.758 31.758 32.306 -0.548 RESID 64 (K): H 9.107 9.107 8.217 0.890 RESID 65 (A): N 120.030 120.030 122.606 -2.576 RESID 65 (A): HA 3.918 3.918 4.101 -0.183 RESID 65 (A): CA 55.934 55.934 55.343 0.591 RESID 65 (A): CB 19.589 19.589 18.108 1.481 RESID 65 (A): H 8.179 8.179 8.080 0.099 RESID 66 (W): N 116.210 116.210 118.395 -2.185 RESID 66 (W): HA 3.974 3.974 4.259 -0.285 RESID 66 (W): CA 61.302 61.302 60.838 0.464 RESID 66 (W): CB 28.955 28.955 29.362 -0.407 RESID 66 (W): H 7.900 7.900 7.900 -0.000 RESID 67 (A): N 119.640 119.640 122.104 -2.464 RESID 67 (A): HA 4.031 4.031 3.999 0.032 RESID 67 (A): CA 55.612 55.612 55.174 0.438 RESID 67 (A): CB 18.106 18.106 18.155 -0.049 RESID 67 (A): H 7.754 7.754 7.757 -0.003 RESID 68 (M): N 118.260 118.260 117.469 0.791 RESID 68 (M): HA 4.262 4.262 4.210 0.052 RESID 68 (M): CA 58.647 58.647 56.910 1.737 RESID 68 (M): CB 34.369 34.369 31.830 2.539 RESID 68 (M): H 8.500 8.500 8.008 0.492 RESID 69 (A): N 120.358 120.358 123.146 -2.788 RESID 69 (A): HA 3.573 3.573 3.859 -0.286 RESID 69 (A): CA 55.629 55.629 55.019 0.610 RESID 69 (A): CB 17.713 17.713 18.053 -0.340 RESID 69 (A): H 7.922 7.922 8.380 -0.458 RESID 70 (V): N 114.916 114.916 116.862 -1.946 RESID 70 (V): HA 3.403 3.403 2.874 0.529 RESID 70 (V): CA 67.934 67.934 65.900 2.034 RESID 70 (V): CB 32.288 32.288 31.650 0.638 RESID 70 (V): H 8.202 8.202 7.710 0.492 RESID 71 (W): N 118.400 118.400 121.386 -2.986 RESID 71 (W): HA 4.137 4.137 4.161 -0.024 RESID 71 (W): CA 62.262 62.262 61.336 0.926 RESID 71 (W): CB 29.242 29.242 29.667 -0.425 RESID 71 (W): H 7.806 7.806 7.570 0.236 RESID 72 (I): N 119.430 119.430 119.143 0.287 RESID 72 (I): HA 3.122 3.122 3.509 -0.387 RESID 72 (I): CA 65.863 65.863 64.997 0.866 RESID 72 (I): CB 36.670 36.670 37.841 -1.171 RESID 72 (I): H 8.654 8.654 8.076 0.578 RESID 73 (F): N 118.760 118.760 118.897 -0.137 RESID 73 (F): HA 4.514 4.514 4.105 0.409 RESID 73 (F): CA 59.154 59.154 59.197 -0.043 RESID 73 (F): CB 37.321 37.321 37.049 0.272 RESID 73 (F): H 9.015 9.015 7.197 1.818 RESID 74 (A): N 118.190 118.190 119.906 -1.716 RESID 74 (A): HA 3.661 3.661 3.935 -0.274 RESID 74 (A): CA 55.162 55.162 54.637 0.525 RESID 74 (A): CB 17.151 17.151 17.544 -0.393 RESID 74 (A): H 7.363 7.363 7.650 -0.287 RESID 75 (A): N 122.920 122.920 122.920 0.000 RESID 75 (A): HA 3.735 3.735 3.913 -0.178 RESID 75 (A): CA 54.626 54.626 54.397 0.229 RESID 75 (A): CB 17.577 17.577 18.459 -0.882 RESID 75 (A): H 7.640 7.640 7.181 0.459 RESID 76 (I): N 108.850 108.850 114.108 -5.258 RESID 76 (I): HA 4.496 4.496 4.097 0.399 RESID 76 (I): CA 60.678 60.678 60.694 -0.016 RESID 76 (I): CB 37.392 37.392 36.593 0.799 RESID 76 (I): H 7.901 7.901 7.575 0.326 RESID 77 (N): N 116.232 116.232 116.906 -0.674 RESID 77 (N): HA 4.258 4.258 4.342 -0.084 RESID 77 (N): CA 55.070 55.070 54.554 0.516 RESID 77 (N): CB 36.918 36.918 38.316 -1.398 RESID 77 (N): H 7.865 7.865 7.740 0.125 RESID 78 (R): N 118.810 118.810 120.361 -1.551 RESID 78 (R): HA 4.968 4.968 4.208 0.760 RESID 78 (R): CA 50.923 50.923 55.132 -4.209 RESID 78 (R): CB 26.617 26.617 28.642 -2.025 RESID 78 (R): H 8.325 8.325 7.753 0.572 RESID 79 (R): N 122.270 122.270 120.047 2.223 RESID 79 (R): HA 3.911 3.911 4.095 -0.184 RESID 79 (R): CA 59.194 59.194 59.319 -0.126 RESID 79 (R): CB 29.558 29.558 29.771 -0.213 RESID 79 (R): H 8.171 8.171 8.452 -0.281 RESID 80 (D): N 117.180 117.180 121.146 -3.966 RESID 80 (D): HA 3.859 3.859 4.413 -0.554 RESID 80 (D): CA 56.165 56.165 57.593 -1.428 RESID 80 (D): CB 38.372 38.372 40.417 -2.045 RESID 80 (D): H 9.124 9.124 8.513 0.611 RESID 81 (L): N 120.540 120.540 119.205 1.335 RESID 81 (L): HA 3.839 3.839 4.044 -0.205 RESID 81 (L): CA 56.763 56.763 57.359 -0.596 RESID 81 (L): CB 40.289 40.289 41.819 -1.530 RESID 81 (L): H 7.267 7.267 7.781 -0.514 RESID 82 (Y): N 119.140 119.140 118.888 0.252 RESID 82 (Y): HA 4.159 4.159 4.289 -0.130 RESID 82 (Y): CA 62.239 62.239 60.942 1.297 RESID 82 (Y): CB 38.691 38.691 38.238 0.453 RESID 82 (Y): H 8.041 8.041 7.570 0.471 RESID 83 (E): N 115.620 115.620 119.744 -4.124 RESID 83 (E): HA 3.696 3.696 3.564 0.132 RESID 83 (E): CA 59.080 59.080 59.416 -0.336 RESID 83 (E): CB 29.137 29.137 29.278 -0.141 RESID 83 (E): H 8.194 8.194 7.824 0.370 RESID 84 (K): N 118.080 118.080 119.192 -1.112 RESID 84 (K): HA 3.917 3.917 4.051 -0.134 RESID 84 (K): CA 59.764 59.764 58.738 1.026 RESID 84 (K): CB 33.374 33.374 32.215 1.159 RESID 84 (K): H 7.446 7.446 7.392 0.054 RESID 85 (A): N 120.470 120.470 121.822 -1.352 RESID 85 (A): HA 4.123 4.123 4.083 0.040 RESID 85 (A): CA 55.110 55.110 55.056 0.054 RESID 85 (A): CB 18.382 18.382 18.206 0.176 RESID 85 (A): H 8.651 8.651 8.096 0.555 RESID 86 (K): N 117.610 117.610 117.248 0.362 RESID 86 (K): HA 4.010 4.010 4.044 -0.034 RESID 86 (K): CA 59.169 59.169 58.135 1.034 RESID 86 (K): CB 31.791 31.791 31.933 -0.142 RESID 86 (K): H 8.059 8.059 8.015 0.044 RESID 87 (R): N 116.900 116.900 116.003 0.897 RESID 87 (R): HA 4.165 4.165 4.226 -0.061 RESID 87 (R): CA 57.700 57.700 58.003 -0.303 RESID 87 (R): CB 30.316 30.316 30.594 -0.278 RESID 87 (R): H 7.196 7.196 7.688 -0.492 RESID 88 (D): N 119.290 119.290 116.668 2.622 RESID 88 (D): HA 4.694 4.694 4.807 -0.113 RESID 88 (D): CA 53.669 53.669 55.009 -1.340 RESID 88 (D): CB 42.419 42.419 41.842 0.577 RESID 88 (D): H 7.507 7.507 7.814 -0.307 RESID 89 (E): N 119.970 119.970 120.779 -0.809 RESID 89 (E): HA 3.404 3.404 4.621 -1.217 RESID 89 (E): CA 54.435 54.435 54.476 -0.041 RESID 89 (E): CB 28.221 28.221 30.199 -1.978 RESID 89 (E): H 7.337 7.337 8.011 -0.674 RESID 90 (P): HA 4.206 4.206 4.402 -0.196 RESID 90 (P): CA 63.256 63.256 62.872 0.384 RESID 90 (P): CB 31.793 31.793 32.161 -0.368 N HA C CA CB H RESID 3 (S): -0.652 0.263 ----- 0.621 -0.339 0.314 RESID 4 (T): -3.953 -0.041 ----- 0.100 0.028 0.093 RESID 5 (R): -0.794 -0.117 ----- -0.930 0.233 0.780 RESID 6 (C): 2.080 -0.014 ----- -0.687 0.481 0.027 RESID 7 (K): 1.798 0.013 ----- 0.025 0.496 1.106 RESID 8 (L): -0.477 -0.205 ----- -0.054 -0.556 0.232 RESID 9 (A): -1.844 -0.117 ----- 0.563 0.298 0.264 RESID 10 (R): -1.820 0.022 ----- -0.126 -0.123 -0.302 RESID 11 (Y): -1.173 0.146 ----- 0.204 -0.338 0.063 RESID 12 (L): -0.353 0.057 ----- 0.407 -0.396 0.205 RESID 13 (E): -0.340 -0.898 ----- -0.255 -1.420 -0.257 RESID 14 (D): -1.175 0.129 ----- -0.343 -2.323 -0.279 RESID 15 (L): -1.219 -0.021 ----- 0.310 -0.821 0.114 RESID 16 (E): 1.744 0.283 ----- -0.576 -1.187 0.562 RESID 17 (D): 0.156 -0.014 ----- 0.881 -0.216 0.246 RESID 18 (V): -1.643 0.038 ----- 0.410 0.084 0.655 RESID 19 (D): 1.355 0.184 ----- -0.208 1.026 -0.219 RESID 20 (L): 1.333 0.050 ----- 0.269 -0.909 0.561 RESID 21 (K): 0.466 -0.033 ----- 0.271 0.052 0.191 RESID 22 (K): -1.160 0.022 ----- 0.716 1.242 0.197 RESID 23 (F): 2.719 -0.343 ----- -0.033 0.907 0.682 RESID 24 (K): -2.404 -0.272 ----- 1.427 0.690 0.863 RESID 25 (M): -0.619 -0.083 ----- 0.076 -0.290 -0.421 RESID 26 (H): -3.745 -0.192 ----- 0.023 -0.037 0.093 RESID 27 (L): -0.381 -0.176 ----- 0.511 1.193 0.503 RESID 28 (E): -0.682 0.078 ----- -0.989 -1.242 -0.482 RESID 29 (D): -0.353 0.171 ----- -0.683 -1.066 0.050 RESID 30 (Y): 2.096 -0.279 ----- 1.610 -0.042 -0.739 RESID 32 (P): ----- 0.029 ----- 0.593 -1.166 ----- RESID 33 (Q): -4.715 0.077 ----- -0.453 -0.764 -0.208 RESID 34 (K): 2.424 -0.232 ----- 0.755 -0.911 0.480 RESID 35 (G): -0.692 ----- ----- 0.759 ----- 0.218 RESID 36 (C): -0.277 0.318 ----- 0.099 1.323 0.030 RESID 37 (I): -0.307 0.229 ----- -0.567 0.059 1.110 RESID 38 (P): ----- -0.214 ----- -0.197 0.171 ----- RESID 39 (L): -3.539 -0.458 ----- -0.202 -0.373 -0.670 RESID 40 (P): ----- -0.035 ----- -0.301 -0.197 ----- RESID 41 (R): 2.453 -0.172 ----- 1.355 0.675 0.396 RESID 42 (G): -0.016 ----- ----- 1.208 ----- 0.232 RESID 43 (Q): -2.287 -0.128 ----- 0.002 1.152 0.332 RESID 44 (T): 0.751 0.171 ----- 1.688 -0.928 0.083 RESID 45 (E): -1.358 -0.246 ----- 0.772 0.324 0.178 RESID 46 (K): -0.448 -0.006 ----- 0.451 0.707 -0.206 RESID 47 (A): -0.848 0.026 ----- 1.000 0.149 -0.360 RESID 48 (D): -1.638 0.132 ----- -0.932 -3.190 0.330 RESID 49 (H): -6.536 -0.246 ----- 0.077 -1.022 -0.433 RESID 50 (V): -0.288 -0.032 ----- -0.659 0.379 -0.141 RESID 51 (D): 1.809 0.096 ----- -1.270 -1.093 0.361 RESID 52 (L): -0.262 0.160 ----- -0.641 -0.077 0.162 RESID 53 (A): 1.557 -0.092 ----- 0.451 -0.050 -0.332 RESID 54 (T): -3.078 -0.436 ----- -0.169 0.238 0.410 RESID 55 (L): 0.456 0.057 ----- 0.278 1.547 -0.005 RESID 56 (M): -3.075 -0.530 ----- 1.262 1.635 0.511 RESID 57 (I): 0.434 -0.408 ----- 0.267 0.181 0.365 RESID 58 (D): 3.046 -0.112 ----- -0.684 -3.371 1.213 RESID 59 (F): -3.645 -0.292 ----- 0.442 0.584 -0.019 RESID 60 (N): -3.039 -0.708 ----- 0.366 2.179 -0.241 RESID 61 (G): 4.650 ----- ----- 0.225 ----- 1.351 RESID 62 (E): -2.797 -0.538 ----- 2.322 0.571 -0.030 RESID 63 (E): -1.553 -0.154 ----- 1.431 -0.617 -0.196 RESID 64 (K): 0.455 -0.140 ----- 0.901 -0.548 0.890 RESID 65 (A): -2.576 -0.183 ----- 0.591 1.481 0.099 RESID 66 (W): -2.185 -0.285 ----- 0.464 -0.407 -0.000 RESID 67 (A): -2.464 0.032 ----- 0.438 -0.049 -0.003 RESID 68 (M): 0.791 0.052 ----- 1.737 2.539 0.492 RESID 69 (A): -2.788 -0.286 ----- 0.610 -0.340 -0.458 RESID 70 (V): -1.946 0.529 ----- 2.034 0.638 0.492 RESID 71 (W): -2.986 -0.024 ----- 0.926 -0.425 0.236 RESID 72 (I): 0.287 -0.387 ----- 0.866 -1.171 0.578 RESID 73 (F): -0.137 0.409 ----- -0.043 0.272 1.818 RESID 74 (A): -1.716 -0.274 ----- 0.525 -0.393 -0.287 RESID 75 (A): 0.000 -0.178 ----- 0.229 -0.882 0.459 RESID 76 (I): -5.258 0.399 ----- -0.016 0.799 0.326 RESID 77 (N): -0.674 -0.084 ----- 0.516 -1.398 0.125 RESID 78 (R): -1.551 0.760 ----- -4.209 -2.025 0.572 RESID 79 (R): 2.223 -0.184 ----- -0.126 -0.213 -0.281 RESID 80 (D): -3.966 -0.554 ----- -1.428 -2.045 0.611 RESID 81 (L): 1.335 -0.205 ----- -0.596 -1.530 -0.514 RESID 82 (Y): 0.252 -0.130 ----- 1.297 0.453 0.471 RESID 83 (E): -4.124 0.132 ----- -0.336 -0.141 0.370 RESID 84 (K): -1.112 -0.134 ----- 1.026 1.159 0.054 RESID 85 (A): -1.352 0.040 ----- 0.054 0.176 0.555 RESID 86 (K): 0.362 -0.034 ----- 1.034 -0.142 0.044 RESID 87 (R): 0.897 -0.061 ----- -0.303 -0.278 -0.492 RESID 88 (D): 2.622 -0.113 ----- -1.340 0.577 -0.307 RESID 89 (E): -0.809 -1.217 ----- -0.041 -1.978 -0.674 RESID 90 (P): ----- -0.196 ----- 0.384 -0.368 ----- DATA CS_STAT_INFO N RMS: 2.175 ppm Count: 83 Average Difference: 0.726 +/- 2.063 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 91 Average Difference: 0.080 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.906 ppm Count: 88 Average Difference: -0.205 +/- 0.887 ppm DATA CS_STAT_INFO CB RMS: 1.053 ppm Count: 85 Average Difference: 0.146 +/- 1.049 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 83 Average Difference: -0.183 +/- 0.474 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.156 4.156 4.329 -0.173 RESID 2 (A): CA 51.703 51.703 52.339 -0.636 RESID 2 (A): CB 19.641 19.641 18.460 1.181 RESID 3 (S): N 115.850 115.850 119.354 -3.504 RESID 3 (S): HA 4.696 4.696 4.516 0.180 RESID 3 (S): CA 57.756 57.756 58.669 -0.913 RESID 3 (S): CB 64.325 64.325 64.809 -0.484 RESID 3 (S): H 8.757 8.757 8.181 0.576 RESID 4 (T): N 118.590 118.590 121.039 -2.449 RESID 4 (T): HA 4.213 4.213 4.111 0.102 RESID 4 (T): CA 64.714 64.714 65.916 -1.202 RESID 4 (T): CB 68.864 68.864 69.083 -0.219 RESID 4 (T): H 8.854 8.854 8.840 0.014 RESID 5 (R): N 122.240 122.240 122.214 0.026 RESID 5 (R): HA 3.969 3.969 4.093 -0.124 RESID 5 (R): CA 59.259 59.259 60.264 -1.005 RESID 5 (R): CB 30.271 30.271 30.102 0.168 RESID 5 (R): H 8.535 8.535 8.532 0.003 RESID 6 (C): N 118.400 118.400 116.435 1.965 RESID 6 (C): HA 4.247 4.247 4.266 -0.019 RESID 6 (C): CA 61.224 61.224 62.808 -1.584 RESID 6 (C): CB 27.203 27.203 27.738 -0.535 RESID 6 (C): H 8.174 8.174 7.940 0.234 RESID 7 (K): N 123.084 123.084 121.261 1.823 RESID 7 (K): HA 4.068 4.068 4.100 -0.032 RESID 7 (K): CA 59.684 59.684 59.592 0.092 RESID 7 (K): CB 32.837 32.837 32.483 0.355 RESID 7 (K): H 8.395 8.395 7.919 0.476 RESID 8 (L): N 120.110 120.110 119.821 0.289 RESID 8 (L): HA 3.974 3.974 4.004 -0.030 RESID 8 (L): CA 58.238 58.238 57.514 0.724 RESID 8 (L): CB 41.454 41.454 42.123 -0.669 RESID 8 (L): H 8.546 8.546 8.127 0.419 RESID 9 (A): N 118.910 118.910 121.364 -2.454 RESID 9 (A): HA 3.876 3.876 4.043 -0.167 RESID 9 (A): CA 55.636 55.636 55.001 0.636 RESID 9 (A): CB 18.575 18.575 18.334 0.241 RESID 9 (A): H 8.076 8.076 8.035 0.041 RESID 10 (R): N 116.760 116.760 118.538 -1.778 RESID 10 (R): HA 3.952 3.952 3.964 -0.012 RESID 10 (R): CA 58.710 58.710 59.032 -0.322 RESID 10 (R): CB 29.724 29.724 30.114 -0.390 RESID 10 (R): H 7.556 7.556 7.820 -0.264 RESID 11 (Y): N 117.102 117.102 119.505 -2.403 RESID 11 (Y): HA 4.347 4.347 4.394 -0.047 RESID 11 (Y): CA 61.698 61.698 60.882 0.816 RESID 11 (Y): CB 38.308 38.308 38.212 0.096 RESID 11 (Y): H 7.510 7.510 7.604 -0.094 RESID 12 (L): N 116.791 116.791 118.237 -1.446 RESID 12 (L): HA 3.897 3.897 3.808 0.089 RESID 12 (L): CA 57.576 57.576 57.515 0.061 RESID 12 (L): CB 40.946 40.946 41.087 -0.141 RESID 12 (L): H 7.893 7.893 7.610 0.283 RESID 13 (E): N 117.866 117.866 116.648 1.218 RESID 13 (E): HA 3.248 3.248 3.978 -0.730 RESID 13 (E): CA 57.666 57.666 57.629 0.037 RESID 13 (E): CB 28.253 28.253 29.121 -0.868 RESID 13 (E): H 7.975 7.975 7.420 0.555 RESID 14 (D): N 116.190 116.190 118.111 -1.921 RESID 14 (D): HA 4.637 4.637 4.403 0.234 RESID 14 (D): CA 54.135 54.135 54.638 -0.503 RESID 14 (D): CB 38.654 38.654 40.552 -1.898 RESID 14 (D): H 7.293 7.293 7.837 -0.544 RESID 15 (L): N 119.530 119.530 119.744 -0.214 RESID 15 (L): HA 4.309 4.309 4.409 -0.100 RESID 15 (L): CA 54.689 54.689 53.512 1.177 RESID 15 (L): CB 41.930 41.930 42.867 -0.937 RESID 15 (L): H 7.301 7.301 7.155 0.146 RESID 16 (E): N 121.840 121.840 120.295 1.545 RESID 16 (E): HA 4.516 4.516 4.209 0.307 RESID 16 (E): CA 55.806 55.806 56.015 -0.209 RESID 16 (E): CB 29.232 29.232 31.178 -1.946 RESID 16 (E): H 8.837 8.837 8.346 0.491 RESID 17 (D): N 122.070 122.070 123.883 -1.813 RESID 17 (D): HA 4.349 4.349 4.315 0.034 RESID 17 (D): CA 58.768 58.768 58.152 0.616 RESID 17 (D): CB 40.358 40.358 40.456 -0.098 RESID 17 (D): H 8.951 8.951 8.731 0.220 RESID 18 (V): N 118.150 118.150 118.211 -0.061 RESID 18 (V): HA 3.859 3.859 3.754 0.105 RESID 18 (V): CA 65.986 65.986 65.726 0.260 RESID 18 (V): CB 31.543 31.543 31.410 0.133 RESID 18 (V): H 8.613 8.613 8.037 0.576 RESID 19 (D): N 120.600 120.600 120.529 0.071 RESID 19 (D): HA 4.706 4.706 4.469 0.237 RESID 19 (D): CA 56.820 56.820 57.032 -0.212 RESID 19 (D): CB 41.858 41.858 40.826 1.032 RESID 19 (D): H 7.358 7.358 7.652 -0.294 RESID 20 (L): N 123.020 123.020 121.022 1.998 RESID 20 (L): HA 4.147 4.147 3.995 0.152 RESID 20 (L): CA 58.115 58.115 58.218 -0.102 RESID 20 (L): CB 40.919 40.919 41.801 -0.882 RESID 20 (L): H 8.635 8.635 7.813 0.822 RESID 21 (K): N 119.120 119.120 118.994 0.126 RESID 21 (K): HA 4.032 4.032 4.110 -0.078 RESID 21 (K): CA 60.340 60.340 59.894 0.446 RESID 21 (K): CB 32.291 32.291 32.319 -0.028 RESID 21 (K): H 7.914 7.914 7.615 0.299 RESID 22 (K): N 118.660 118.660 119.572 -0.912 RESID 22 (K): HA 4.180 4.180 4.022 0.158 RESID 22 (K): CA 60.179 60.179 58.980 1.198 RESID 22 (K): CB 33.615 33.615 32.363 1.252 RESID 22 (K): H 7.715 7.715 7.563 0.152 RESID 23 (F): N 123.360 123.360 121.030 2.330 RESID 23 (F): HA 3.971 3.971 4.116 -0.145 RESID 23 (F): CA 61.390 61.390 61.506 -0.116 RESID 23 (F): CB 40.453 40.453 39.285 1.168 RESID 23 (F): H 9.148 9.148 8.418 0.730 RESID 24 (K): N 117.660 117.660 118.650 -0.990 RESID 24 (K): HA 3.775 3.775 3.992 -0.217 RESID 24 (K): CA 61.215 61.215 59.813 1.402 RESID 24 (K): CB 33.307 33.307 32.434 0.873 RESID 24 (K): H 8.750 8.750 7.677 1.073 RESID 25 (M): N 118.140 118.140 118.732 -0.592 RESID 25 (M): HA 3.955 3.955 4.299 -0.344 RESID 25 (M): CA 59.261 59.261 58.384 0.877 RESID 25 (M): CB 32.276 32.276 32.804 -0.528 RESID 25 (M): H 8.005 8.005 7.623 0.382 RESID 26 (H): N 114.610 114.610 117.069 -2.459 RESID 26 (H): HA 4.321 4.321 4.343 -0.022 RESID 26 (H): CA 59.208 59.208 58.683 0.525 RESID 26 (H): CB 29.572 29.572 29.135 0.437 RESID 26 (H): H 7.779 7.779 7.939 -0.160 RESID 27 (L): N 119.460 119.460 117.900 1.560 RESID 27 (L): HA 4.001 4.001 4.096 -0.095 RESID 27 (L): CA 57.746 57.746 57.510 0.236 RESID 27 (L): CB 42.906 42.906 41.404 1.502 RESID 27 (L): H 7.954 7.954 7.522 0.432 RESID 28 (E): N 116.810 116.810 115.877 0.933 RESID 28 (E): HA 4.303 4.303 4.244 0.059 RESID 28 (E): CA 57.240 57.240 57.946 -0.706 RESID 28 (E): CB 28.501 28.501 29.087 -0.586 RESID 28 (E): H 7.870 7.870 7.655 0.215 RESID 29 (D): N 116.732 116.732 118.231 -1.499 RESID 29 (D): HA 4.868 4.868 4.402 0.466 RESID 29 (D): CA 52.127 52.127 55.118 -2.991 RESID 29 (D): CB 38.930 38.930 41.168 -2.238 RESID 29 (D): H 7.548 7.548 7.719 -0.171 RESID 30 (Y): N 125.460 125.460 120.969 4.491 RESID 30 (Y): HA 4.334 4.334 4.565 -0.231 RESID 30 (Y): CA 58.750 58.750 55.723 3.027 RESID 30 (Y): CB 39.049 39.049 38.041 1.008 RESID 30 (Y): H 6.837 6.837 7.769 -0.932 RESID 32 (P): HA 4.533 4.533 4.435 0.098 RESID 32 (P): CA 63.322 63.322 63.364 -0.042 RESID 32 (P): CB 31.329 31.329 31.855 -0.526 RESID 33 (Q): N 120.060 120.060 123.731 -3.671 RESID 33 (Q): HA 4.287 4.287 4.255 0.032 RESID 33 (Q): CA 56.012 56.012 54.961 1.051 RESID 33 (Q): CB 29.730 29.730 28.782 0.948 RESID 33 (Q): H 8.453 8.453 8.478 -0.025 RESID 34 (K): N 121.020 121.020 118.164 2.856 RESID 34 (K): HA 4.127 4.127 4.091 0.036 RESID 34 (K): CA 57.248 57.248 56.873 0.375 RESID 34 (K): CB 31.837 31.837 31.202 0.635 RESID 34 (K): H 8.376 8.376 8.240 0.136 RESID 35 (G): N 110.370 110.370 107.587 2.783 RESID 35 (G): CA 45.999 45.999 45.360 0.639 RESID 35 (G): H 8.630 8.630 8.440 0.190 RESID 36 (C): N 117.850 117.850 120.566 -2.716 RESID 36 (C): HA 4.684 4.684 4.812 -0.128 RESID 36 (C): CA 58.492 58.492 58.065 0.427 RESID 36 (C): CB 29.919 29.919 28.881 1.038 RESID 36 (C): H 7.855 7.855 7.913 -0.058 RESID 37 (I): N 125.540 125.540 124.072 1.468 RESID 37 (I): HA 4.604 4.604 4.520 0.084 RESID 37 (I): CA 58.243 58.243 58.515 -0.272 RESID 37 (I): CB 39.328 39.328 37.044 2.284 RESID 37 (I): H 9.362 9.362 8.473 0.889 RESID 38 (P): HA 4.350 4.350 4.370 -0.020 RESID 38 (P): CA 62.245 62.245 62.452 -0.207 RESID 38 (P): CB 32.460 32.460 32.298 0.162 RESID 39 (L): N 120.950 120.950 125.427 -4.477 RESID 39 (L): HA 3.890 3.890 4.481 -0.591 RESID 39 (L): CA 52.353 52.353 52.120 0.233 RESID 39 (L): CB 41.378 41.378 40.991 0.387 RESID 39 (L): H 7.503 7.503 8.408 -0.905 RESID 40 (P): HA 4.350 4.350 4.463 -0.113 RESID 40 (P): CA 62.301 62.301 62.617 -0.317 RESID 40 (P): CB 32.248 32.248 32.529 -0.281 RESID 41 (R): N 127.030 127.030 125.643 1.387 RESID 41 (R): HA 3.828 3.828 3.976 -0.148 RESID 41 (R): CA 60.704 60.704 60.354 0.350 RESID 41 (R): CB 30.281 30.281 30.192 0.089 RESID 41 (R): H 8.997 8.997 8.685 0.312 RESID 42 (G): N 106.770 106.770 104.921 1.849 RESID 42 (G): CA 47.505 47.505 46.763 0.742 RESID 42 (G): H 8.820 8.820 8.655 0.165 RESID 43 (Q): N 118.070 118.070 120.577 -2.507 RESID 43 (Q): HA 4.014 4.014 4.204 -0.190 RESID 43 (Q): CA 58.697 58.697 58.483 0.214 RESID 43 (Q): CB 29.820 29.820 28.330 1.490 RESID 43 (Q): H 7.724 7.724 7.481 0.243 RESID 44 (T): N 115.670 115.670 114.265 1.405 RESID 44 (T): HA 4.220 4.220 4.077 0.143 RESID 44 (T): CA 67.781 67.781 65.682 2.099 RESID 44 (T): CB 67.781 67.781 68.366 -0.585 RESID 44 (T): H 7.641 7.641 7.657 -0.016 RESID 45 (E): N 119.340 119.340 121.221 -1.881 RESID 45 (E): HA 3.750 3.750 4.023 -0.273 RESID 45 (E): CA 59.829 59.829 58.929 0.900 RESID 45 (E): CB 29.325 29.325 28.833 0.492 RESID 45 (E): H 8.412 8.412 8.113 0.299 RESID 46 (K): N 115.700 115.700 117.093 -1.393 RESID 46 (K): HA 4.172 4.172 4.168 0.004 RESID 46 (K): CA 56.837 56.837 56.579 0.258 RESID 46 (K): CB 33.281 33.281 33.015 0.266 RESID 46 (K): H 7.289 7.289 7.512 -0.223 RESID 47 (A): N 121.880 121.880 122.249 -0.369 RESID 47 (A): HA 4.287 4.287 4.387 -0.100 RESID 47 (A): CA 53.101 53.101 52.215 0.886 RESID 47 (A): CB 19.676 19.676 19.826 -0.149 RESID 47 (A): H 7.072 7.072 7.268 -0.196 RESID 48 (D): N 121.440 121.440 122.265 -0.825 RESID 48 (D): HA 4.663 4.663 4.408 0.255 RESID 48 (D): CA 52.046 52.046 53.198 -1.152 RESID 48 (D): CB 39.703 39.703 43.522 -3.819 RESID 48 (D): H 8.654 8.654 8.475 0.179 RESID 49 (H): N 112.540 112.540 119.247 -6.707 RESID 49 (H): HA 3.972 3.972 4.229 -0.257 RESID 49 (H): CA 60.276 60.276 59.232 1.044 RESID 49 (H): CB 28.741 28.741 29.936 -1.195 RESID 49 (H): H 8.316 8.316 8.302 0.014 RESID 50 (V): N 117.460 117.460 117.852 -0.392 RESID 50 (V): HA 3.677 3.677 3.760 -0.083 RESID 50 (V): CA 65.823 65.823 66.671 -0.848 RESID 50 (V): CB 31.803 31.803 31.415 0.388 RESID 50 (V): H 7.610 7.610 8.195 -0.585 RESID 51 (D): N 121.430 121.430 118.978 2.452 RESID 51 (D): HA 4.435 4.435 4.382 0.053 RESID 51 (D): CA 56.592 56.592 56.751 -0.159 RESID 51 (D): CB 39.415 39.415 40.964 -1.549 RESID 51 (D): H 8.490 8.490 8.135 0.355 RESID 52 (L): N 121.030 121.030 120.651 0.379 RESID 52 (L): HA 3.967 3.967 4.019 -0.052 RESID 52 (L): CA 57.677 57.677 58.123 -0.446 RESID 52 (L): CB 41.708 41.708 41.125 0.583 RESID 52 (L): H 8.649 8.649 8.400 0.249 RESID 53 (A): N 120.440 120.440 118.783 1.657 RESID 53 (A): HA 3.935 3.935 4.049 -0.114 RESID 53 (A): CA 55.598 55.598 55.198 0.400 RESID 53 (A): CB 18.094 18.094 18.299 -0.205 RESID 53 (A): H 7.423 7.423 7.829 -0.406 RESID 54 (T): N 113.210 113.210 116.300 -3.090 RESID 54 (T): HA 3.712 3.712 4.166 -0.454 RESID 54 (T): CA 66.864 66.864 66.363 0.501 RESID 54 (T): CB 68.868 68.868 68.647 0.221 RESID 54 (T): H 7.683 7.683 7.460 0.223 RESID 55 (L): N 122.800 122.800 122.603 0.197 RESID 55 (L): HA 4.174 4.174 4.309 -0.135 RESID 55 (L): CA 58.403 58.403 58.611 -0.208 RESID 55 (L): CB 43.038 43.038 41.186 1.852 RESID 55 (L): H 8.314 8.314 8.176 0.138 RESID 56 (M): N 115.790 115.790 118.463 -2.673 RESID 56 (M): HA 3.831 3.831 4.263 -0.432 RESID 56 (M): CA 60.849 60.849 57.954 2.895 RESID 56 (M): CB 34.668 34.668 32.080 2.588 RESID 56 (M): H 8.379 8.379 7.924 0.455 RESID 57 (I): N 120.370 120.370 120.027 0.343 RESID 57 (I): HA 3.437 3.437 3.816 -0.379 RESID 57 (I): CA 64.850 64.850 64.703 0.147 RESID 57 (I): CB 38.352 38.352 38.025 0.327 RESID 57 (I): H 8.007 8.007 7.808 0.199 RESID 58 (D): N 122.569 122.569 120.507 2.062 RESID 58 (D): HA 4.347 4.347 4.409 -0.062 RESID 58 (D): CA 56.662 56.662 57.062 -0.400 RESID 58 (D): CB 37.910 37.910 41.159 -3.249 RESID 58 (D): H 9.271 9.271 8.286 0.985 RESID 59 (F): N 114.340 114.340 118.360 -4.020 RESID 59 (F): HA 4.224 4.224 4.365 -0.141 RESID 59 (F): CA 61.376 61.376 60.410 0.966 RESID 59 (F): CB 40.530 40.530 39.282 1.248 RESID 59 (F): H 8.025 8.025 8.446 -0.421 RESID 60 (N): N 112.830 112.830 114.865 -2.035 RESID 60 (N): HA 4.132 4.132 4.815 -0.683 RESID 60 (N): CA 54.614 54.614 53.383 1.232 RESID 60 (N): CB 42.960 42.960 39.726 3.234 RESID 60 (N): H 7.601 7.601 7.845 -0.244 RESID 61 (G): N 110.840 110.840 106.230 4.610 RESID 61 (G): CA 44.742 44.742 44.610 0.132 RESID 61 (G): H 8.626 8.626 7.165 1.461 RESID 62 (E): N 117.990 117.990 121.372 -3.382 RESID 62 (E): HA 3.932 3.932 3.789 0.143 RESID 62 (E): CA 61.739 61.739 59.041 2.698 RESID 62 (E): CB 30.248 30.248 29.460 0.788 RESID 62 (E): H 8.841 8.841 8.754 0.087 RESID 63 (E): N 118.090 118.090 118.731 -0.641 RESID 63 (E): HA 4.028 4.028 3.906 0.122 RESID 63 (E): CA 60.752 60.752 59.142 1.610 RESID 63 (E): CB 28.324 28.324 28.892 -0.568 RESID 63 (E): H 8.535 8.535 8.425 0.110 RESID 64 (K): N 119.720 119.720 119.960 -0.240 RESID 64 (K): HA 4.082 4.082 4.169 -0.087 RESID 64 (K): CA 59.184 59.184 58.260 0.924 RESID 64 (K): CB 31.758 31.758 31.979 -0.221 RESID 64 (K): H 9.107 9.107 8.072 1.035 RESID 65 (A): N 120.030 120.030 122.454 -2.424 RESID 65 (A): HA 3.918 3.918 4.144 -0.226 RESID 65 (A): CA 55.934 55.934 55.398 0.536 RESID 65 (A): CB 19.589 19.589 18.344 1.245 RESID 65 (A): H 8.179 8.179 7.982 0.197 RESID 66 (W): N 116.210 116.210 119.581 -3.371 RESID 66 (W): HA 3.974 3.974 4.312 -0.338 RESID 66 (W): CA 61.302 61.302 59.599 1.703 RESID 66 (W): CB 28.955 28.955 28.460 0.495 RESID 66 (W): H 7.900 7.900 7.751 0.149 RESID 67 (A): N 119.640 119.640 121.977 -2.337 RESID 67 (A): HA 4.031 4.031 4.066 -0.035 RESID 67 (A): CA 55.612 55.612 55.186 0.426 RESID 67 (A): CB 18.106 18.106 18.219 -0.113 RESID 67 (A): H 7.754 7.754 7.808 -0.054 RESID 68 (M): N 118.260 118.260 116.857 1.403 RESID 68 (M): HA 4.262 4.262 4.309 -0.047 RESID 68 (M): CA 58.647 58.647 57.360 1.287 RESID 68 (M): CB 34.369 34.369 32.033 2.336 RESID 68 (M): H 8.500 8.500 8.269 0.231 RESID 69 (A): N 120.358 120.358 122.604 -2.246 RESID 69 (A): HA 3.573 3.573 4.057 -0.484 RESID 69 (A): CA 55.629 55.629 55.090 0.539 RESID 69 (A): CB 17.713 17.713 18.412 -0.699 RESID 69 (A): H 7.922 7.922 8.352 -0.430 RESID 70 (V): N 114.916 114.916 114.734 0.182 RESID 70 (V): HA 3.403 3.403 3.507 -0.104 RESID 70 (V): CA 67.934 67.934 65.490 2.443 RESID 70 (V): CB 32.288 32.288 31.702 0.586 RESID 70 (V): H 8.202 8.202 8.161 0.041 RESID 71 (W): N 118.400 118.400 121.623 -3.223 RESID 71 (W): HA 4.137 4.137 4.381 -0.244 RESID 71 (W): CA 62.262 62.262 61.313 0.949 RESID 71 (W): CB 29.242 29.242 29.946 -0.704 RESID 71 (W): H 7.806 7.806 7.883 -0.077 RESID 72 (I): N 119.430 119.430 119.101 0.329 RESID 72 (I): HA 3.122 3.122 3.817 -0.695 RESID 72 (I): CA 65.863 65.863 64.301 1.562 RESID 72 (I): CB 36.670 36.670 37.489 -0.819 RESID 72 (I): H 8.654 8.654 7.611 1.043 RESID 73 (F): N 118.760 118.760 119.085 -0.325 RESID 73 (F): HA 4.514 4.514 4.180 0.334 RESID 73 (F): CA 59.154 59.154 59.426 -0.272 RESID 73 (F): CB 37.321 37.321 37.011 0.310 RESID 73 (F): H 9.015 9.015 7.144 1.871 RESID 74 (A): N 118.190 118.190 119.760 -1.570 RESID 74 (A): HA 3.661 3.661 3.933 -0.272 RESID 74 (A): CA 55.162 55.162 54.496 0.666 RESID 74 (A): CB 17.151 17.151 17.624 -0.473 RESID 74 (A): H 7.363 7.363 7.726 -0.363 RESID 75 (A): N 122.920 122.920 121.434 1.486 RESID 75 (A): HA 3.735 3.735 3.940 -0.205 RESID 75 (A): CA 54.626 54.626 54.081 0.545 RESID 75 (A): CB 17.577 17.577 18.675 -1.098 RESID 75 (A): H 7.640 7.640 7.322 0.318 RESID 76 (I): N 108.850 108.850 115.598 -6.748 RESID 76 (I): HA 4.496 4.496 3.958 0.538 RESID 76 (I): CA 60.678 60.678 61.599 -0.920 RESID 76 (I): CB 37.392 37.392 36.906 0.486 RESID 76 (I): H 7.901 7.901 7.480 0.421 RESID 77 (N): N 116.232 116.232 113.077 3.155 RESID 77 (N): HA 4.258 4.258 4.328 -0.070 RESID 77 (N): CA 55.070 55.070 55.354 -0.284 RESID 77 (N): CB 36.918 36.918 36.705 0.213 RESID 77 (N): H 7.865 7.865 7.734 0.131 RESID 78 (R): N 118.810 118.810 120.829 -2.019 RESID 78 (R): HA 4.968 4.968 4.285 0.683 RESID 78 (R): CA 50.923 50.923 55.811 -4.888 RESID 78 (R): CB 26.617 26.617 28.425 -1.808 RESID 78 (R): H 8.325 8.325 7.704 0.621 RESID 79 (R): N 122.270 122.270 120.167 2.103 RESID 79 (R): HA 3.911 3.911 3.942 -0.031 RESID 79 (R): CA 59.194 59.194 60.099 -0.905 RESID 79 (R): CB 29.558 29.558 30.152 -0.594 RESID 79 (R): H 8.171 8.171 8.120 0.051 RESID 80 (D): N 117.180 117.180 119.600 -2.420 RESID 80 (D): HA 3.859 3.859 4.560 -0.701 RESID 80 (D): CA 56.165 56.165 57.213 -1.048 RESID 80 (D): CB 38.372 38.372 40.648 -2.276 RESID 80 (D): H 9.124 9.124 8.327 0.797 RESID 81 (L): N 120.540 120.540 119.386 1.154 RESID 81 (L): HA 3.839 3.839 3.980 -0.141 RESID 81 (L): CA 56.763 56.763 56.935 -0.173 RESID 81 (L): CB 40.289 40.289 41.906 -1.617 RESID 81 (L): H 7.267 7.267 7.675 -0.408 RESID 82 (Y): N 119.140 119.140 119.474 -0.334 RESID 82 (Y): HA 4.159 4.159 4.217 -0.058 RESID 82 (Y): CA 62.239 62.239 61.871 0.368 RESID 82 (Y): CB 38.691 38.691 38.522 0.170 RESID 82 (Y): H 8.041 8.041 8.185 -0.144 RESID 83 (E): N 115.620 115.620 118.845 -3.225 RESID 83 (E): HA 3.696 3.696 4.009 -0.313 RESID 83 (E): CA 59.080 59.080 59.185 -0.105 RESID 83 (E): CB 29.137 29.137 29.471 -0.335 RESID 83 (E): H 8.194 8.194 7.819 0.375 RESID 84 (K): N 118.080 118.080 119.198 -1.118 RESID 84 (K): HA 3.917 3.917 4.149 -0.232 RESID 84 (K): CA 59.764 59.764 58.306 1.458 RESID 84 (K): CB 33.374 33.374 32.064 1.310 RESID 84 (K): H 7.446 7.446 7.503 -0.057 RESID 85 (A): N 120.470 120.470 122.048 -1.578 RESID 85 (A): HA 4.123 4.123 4.034 0.089 RESID 85 (A): CA 55.110 55.110 55.142 -0.033 RESID 85 (A): CB 18.382 18.382 18.259 0.123 RESID 85 (A): H 8.651 8.651 8.323 0.328 RESID 86 (K): N 117.610 117.610 117.001 0.609 RESID 86 (K): HA 4.010 4.010 3.961 0.049 RESID 86 (K): CA 59.169 59.169 58.264 0.905 RESID 86 (K): CB 31.791 31.791 32.322 -0.531 RESID 86 (K): H 8.059 8.059 7.425 0.634 RESID 87 (R): N 116.900 116.900 116.581 0.319 RESID 87 (R): HA 4.165 4.165 4.220 -0.055 RESID 87 (R): CA 57.700 57.700 58.287 -0.587 RESID 87 (R): CB 30.316 30.316 30.767 -0.451 RESID 87 (R): H 7.196 7.196 7.668 -0.472 RESID 88 (D): N 119.290 119.290 118.345 0.945 RESID 88 (D): HA 4.694 4.694 4.542 0.152 RESID 88 (D): CA 53.669 53.669 54.753 -1.084 RESID 88 (D): CB 42.419 42.419 41.788 0.631 RESID 88 (D): H 7.507 7.507 7.784 -0.277 RESID 89 (E): N 119.970 119.970 121.136 -1.166 RESID 89 (E): HA 3.404 3.404 3.876 -0.472 RESID 89 (E): CA 54.435 54.435 54.925 -0.489 RESID 89 (E): CB 28.221 28.221 29.901 -1.679 RESID 89 (E): H 7.337 7.337 7.327 0.010 RESID 90 (P): HA 4.206 4.206 4.388 -0.182 RESID 90 (P): CA 63.256 63.256 62.825 0.431 RESID 90 (P): CB 31.793 31.793 32.376 -0.583 N HA C CA CB H RESID 3 (S): -3.504 0.180 ----- -0.913 -0.484 0.576 RESID 4 (T): -2.449 0.102 ----- -1.202 -0.219 0.014 RESID 5 (R): 0.026 -0.124 ----- -1.005 0.168 0.003 RESID 6 (C): 1.965 -0.019 ----- -1.584 -0.535 0.234 RESID 7 (K): 1.823 -0.032 ----- 0.092 0.355 0.476 RESID 8 (L): 0.289 -0.030 ----- 0.724 -0.669 0.419 RESID 9 (A): -2.454 -0.167 ----- 0.636 0.241 0.041 RESID 10 (R): -1.778 -0.012 ----- -0.322 -0.390 -0.264 RESID 11 (Y): -2.403 -0.047 ----- 0.816 0.096 -0.094 RESID 12 (L): -1.446 0.089 ----- 0.061 -0.141 0.283 RESID 13 (E): 1.218 -0.730 ----- 0.037 -0.868 0.555 RESID 14 (D): -1.921 0.234 ----- -0.503 -1.898 -0.544 RESID 15 (L): -0.214 -0.100 ----- 1.177 -0.937 0.146 RESID 16 (E): 1.545 0.307 ----- -0.209 -1.946 0.491 RESID 17 (D): -1.813 0.034 ----- 0.616 -0.098 0.220 RESID 18 (V): -0.061 0.105 ----- 0.260 0.133 0.576 RESID 19 (D): 0.071 0.237 ----- -0.212 1.032 -0.294 RESID 20 (L): 1.998 0.152 ----- -0.102 -0.882 0.822 RESID 21 (K): 0.126 -0.078 ----- 0.446 -0.028 0.299 RESID 22 (K): -0.912 0.158 ----- 1.198 1.252 0.152 RESID 23 (F): 2.330 -0.145 ----- -0.116 1.168 0.730 RESID 24 (K): -0.990 -0.217 ----- 1.402 0.873 1.073 RESID 25 (M): -0.592 -0.344 ----- 0.877 -0.528 0.382 RESID 26 (H): -2.459 -0.022 ----- 0.525 0.437 -0.160 RESID 27 (L): 1.560 -0.095 ----- 0.236 1.502 0.432 RESID 28 (E): 0.933 0.059 ----- -0.706 -0.586 0.215 RESID 29 (D): -1.499 0.466 ----- -2.991 -2.238 -0.171 RESID 30 (Y): 4.491 -0.231 ----- 3.027 1.008 -0.932 RESID 32 (P): ----- 0.098 ----- -0.042 -0.526 ----- RESID 33 (Q): -3.671 0.032 ----- 1.051 0.948 -0.025 RESID 34 (K): 2.856 0.036 ----- 0.375 0.635 0.136 RESID 35 (G): 2.783 ----- ----- 0.639 ----- 0.190 RESID 36 (C): -2.716 -0.128 ----- 0.427 1.038 -0.058 RESID 37 (I): 1.468 0.084 ----- -0.272 2.284 0.889 RESID 38 (P): ----- -0.020 ----- -0.207 0.162 ----- RESID 39 (L): -4.477 -0.591 ----- 0.233 0.387 -0.905 RESID 40 (P): ----- -0.113 ----- -0.317 -0.281 ----- RESID 41 (R): 1.387 -0.148 ----- 0.350 0.089 0.312 RESID 42 (G): 1.849 ----- ----- 0.742 ----- 0.165 RESID 43 (Q): -2.507 -0.190 ----- 0.214 1.490 0.243 RESID 44 (T): 1.405 0.143 ----- 2.099 -0.585 -0.016 RESID 45 (E): -1.881 -0.273 ----- 0.900 0.492 0.299 RESID 46 (K): -1.393 0.004 ----- 0.258 0.266 -0.223 RESID 47 (A): -0.369 -0.100 ----- 0.886 -0.149 -0.196 RESID 48 (D): -0.825 0.255 ----- -1.152 -3.819 0.179 RESID 49 (H): -6.707 -0.257 ----- 1.044 -1.195 0.014 RESID 50 (V): -0.392 -0.083 ----- -0.848 0.388 -0.585 RESID 51 (D): 2.452 0.053 ----- -0.159 -1.549 0.355 RESID 52 (L): 0.379 -0.052 ----- -0.446 0.583 0.249 RESID 53 (A): 1.657 -0.114 ----- 0.400 -0.205 -0.406 RESID 54 (T): -3.090 -0.454 ----- 0.501 0.221 0.223 RESID 55 (L): 0.197 -0.135 ----- -0.208 1.852 0.138 RESID 56 (M): -2.673 -0.432 ----- 2.895 2.588 0.455 RESID 57 (I): 0.343 -0.379 ----- 0.147 0.327 0.199 RESID 58 (D): 2.062 -0.062 ----- -0.400 -3.249 0.985 RESID 59 (F): -4.020 -0.141 ----- 0.966 1.248 -0.421 RESID 60 (N): -2.035 -0.683 ----- 1.232 3.234 -0.244 RESID 61 (G): 4.610 ----- ----- 0.132 ----- 1.461 RESID 62 (E): -3.382 0.143 ----- 2.698 0.788 0.087 RESID 63 (E): -0.641 0.122 ----- 1.610 -0.568 0.110 RESID 64 (K): -0.240 -0.087 ----- 0.924 -0.221 1.035 RESID 65 (A): -2.424 -0.226 ----- 0.536 1.245 0.197 RESID 66 (W): -3.371 -0.338 ----- 1.703 0.495 0.149 RESID 67 (A): -2.337 -0.035 ----- 0.426 -0.113 -0.054 RESID 68 (M): 1.403 -0.047 ----- 1.287 2.336 0.231 RESID 69 (A): -2.246 -0.484 ----- 0.539 -0.699 -0.430 RESID 70 (V): 0.182 -0.104 ----- 2.443 0.586 0.041 RESID 71 (W): -3.223 -0.244 ----- 0.949 -0.704 -0.077 RESID 72 (I): 0.329 -0.695 ----- 1.562 -0.819 1.043 RESID 73 (F): -0.325 0.334 ----- -0.272 0.310 1.871 RESID 74 (A): -1.570 -0.272 ----- 0.666 -0.473 -0.363 RESID 75 (A): 1.486 -0.205 ----- 0.545 -1.098 0.318 RESID 76 (I): -6.748 0.538 ----- -0.920 0.486 0.421 RESID 77 (N): 3.155 -0.070 ----- -0.284 0.213 0.131 RESID 78 (R): -2.019 0.683 ----- -4.888 -1.808 0.621 RESID 79 (R): 2.103 -0.031 ----- -0.905 -0.594 0.051 RESID 80 (D): -2.420 -0.701 ----- -1.048 -2.276 0.797 RESID 81 (L): 1.154 -0.141 ----- -0.173 -1.617 -0.408 RESID 82 (Y): -0.334 -0.058 ----- 0.368 0.170 -0.144 RESID 83 (E): -3.225 -0.313 ----- -0.105 -0.335 0.375 RESID 84 (K): -1.118 -0.232 ----- 1.458 1.310 -0.057 RESID 85 (A): -1.578 0.089 ----- -0.033 0.123 0.328 RESID 86 (K): 0.609 0.049 ----- 0.905 -0.531 0.634 RESID 87 (R): 0.319 -0.055 ----- -0.587 -0.451 -0.472 RESID 88 (D): 0.945 0.152 ----- -1.084 0.631 -0.277 RESID 89 (E): -1.166 -0.472 ----- -0.489 -1.679 0.010 RESID 90 (P): ----- -0.182 ----- 0.431 -0.583 ----- DATA CS_STAT_INFO N RMS: 2.296 ppm Count: 83 Average Difference: 0.556 +/- 2.241 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 91 Average Difference: 0.076 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 88 Average Difference: -0.242 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.182 ppm Count: 85 Average Difference: 0.026 +/- 1.189 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 83 Average Difference: -0.184 +/- 0.472 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.156 4.156 4.641 -0.485 RESID 2 (A): CA 51.703 51.703 52.165 -0.462 RESID 2 (A): CB 19.641 19.641 19.967 -0.326 RESID 3 (S): N 115.850 115.850 117.606 -1.756 RESID 3 (S): HA 4.696 4.696 4.558 0.138 RESID 3 (S): CA 57.756 57.756 57.907 -0.152 RESID 3 (S): CB 64.325 64.325 64.340 -0.015 RESID 3 (S): H 8.757 8.757 8.276 0.481 RESID 4 (T): N 118.590 118.590 123.717 -5.127 RESID 4 (T): HA 4.213 4.213 4.147 0.066 RESID 4 (T): CA 64.714 64.714 65.802 -1.088 RESID 4 (T): CB 68.864 68.864 69.070 -0.206 RESID 4 (T): H 8.854 8.854 8.868 -0.014 RESID 5 (R): N 122.240 122.240 121.722 0.518 RESID 5 (R): HA 3.969 3.969 4.091 -0.122 RESID 5 (R): CA 59.259 59.259 59.316 -0.057 RESID 5 (R): CB 30.271 30.271 30.202 0.069 RESID 5 (R): H 8.535 8.535 8.035 0.500 RESID 6 (C): N 118.400 118.400 115.539 2.861 RESID 6 (C): HA 4.247 4.247 4.365 -0.118 RESID 6 (C): CA 61.224 61.224 61.766 -0.541 RESID 6 (C): CB 27.203 27.203 26.526 0.677 RESID 6 (C): H 8.174 8.174 7.793 0.381 RESID 7 (K): N 123.084 123.084 121.473 1.611 RESID 7 (K): HA 4.068 4.068 4.197 -0.129 RESID 7 (K): CA 59.684 59.684 59.129 0.555 RESID 7 (K): CB 32.837 32.837 32.226 0.611 RESID 7 (K): H 8.395 8.395 7.688 0.707 RESID 8 (L): N 120.110 120.110 119.456 0.654 RESID 8 (L): HA 3.974 3.974 4.160 -0.186 RESID 8 (L): CA 58.238 58.238 58.195 0.043 RESID 8 (L): CB 41.454 41.454 41.547 -0.093 RESID 8 (L): H 8.546 8.546 8.268 0.278 RESID 9 (A): N 118.910 118.910 120.270 -1.360 RESID 9 (A): HA 3.876 3.876 4.157 -0.281 RESID 9 (A): CA 55.636 55.636 54.765 0.871 RESID 9 (A): CB 18.575 18.575 18.434 0.141 RESID 9 (A): H 8.076 8.076 7.863 0.213 RESID 10 (R): N 116.760 116.760 118.702 -1.942 RESID 10 (R): HA 3.952 3.952 4.016 -0.064 RESID 10 (R): CA 58.710 58.710 58.990 -0.280 RESID 10 (R): CB 29.724 29.724 30.182 -0.458 RESID 10 (R): H 7.556 7.556 7.728 -0.172 RESID 11 (Y): N 117.102 117.102 119.297 -2.195 RESID 11 (Y): HA 4.347 4.347 4.270 0.077 RESID 11 (Y): CA 61.698 61.698 61.646 0.052 RESID 11 (Y): CB 38.308 38.308 38.586 -0.278 RESID 11 (Y): H 7.510 7.510 8.286 -0.776 RESID 12 (L): N 116.791 116.791 119.848 -3.057 RESID 12 (L): HA 3.897 3.897 4.019 -0.122 RESID 12 (L): CA 57.576 57.576 57.599 -0.023 RESID 12 (L): CB 40.946 40.946 41.901 -0.955 RESID 12 (L): H 7.893 7.893 8.185 -0.292 RESID 13 (E): N 117.866 117.866 117.238 0.628 RESID 13 (E): HA 3.248 3.248 4.247 -0.999 RESID 13 (E): CA 57.666 57.666 58.355 -0.689 RESID 13 (E): CB 28.253 28.253 29.638 -1.385 RESID 13 (E): H 7.975 7.975 7.632 0.343 RESID 14 (D): N 116.190 116.190 117.535 -1.345 RESID 14 (D): HA 4.637 4.637 4.489 0.148 RESID 14 (D): CA 54.135 54.135 54.872 -0.737 RESID 14 (D): CB 38.654 38.654 40.978 -2.324 RESID 14 (D): H 7.293 7.293 7.708 -0.415 RESID 15 (L): N 119.530 119.530 118.923 0.607 RESID 15 (L): HA 4.309 4.309 4.229 0.080 RESID 15 (L): CA 54.689 54.689 54.891 -0.202 RESID 15 (L): CB 41.930 41.930 43.153 -1.223 RESID 15 (L): H 7.301 7.301 7.204 0.097 RESID 16 (E): N 121.840 121.840 121.024 0.816 RESID 16 (E): HA 4.516 4.516 4.204 0.312 RESID 16 (E): CA 55.806 55.806 56.178 -0.372 RESID 16 (E): CB 29.232 29.232 31.363 -2.131 RESID 16 (E): H 8.837 8.837 8.744 0.093 RESID 17 (D): N 122.070 122.070 121.815 0.255 RESID 17 (D): HA 4.349 4.349 4.432 -0.083 RESID 17 (D): CA 58.768 58.768 57.434 1.333 RESID 17 (D): CB 40.358 40.358 40.283 0.075 RESID 17 (D): H 8.951 8.951 8.895 0.056 RESID 18 (V): N 118.150 118.150 119.524 -1.374 RESID 18 (V): HA 3.859 3.859 3.788 0.071 RESID 18 (V): CA 65.986 65.986 66.398 -0.412 RESID 18 (V): CB 31.543 31.543 31.545 -0.002 RESID 18 (V): H 8.613 8.613 8.195 0.418 RESID 19 (D): N 120.600 120.600 118.341 2.259 RESID 19 (D): HA 4.706 4.706 4.437 0.269 RESID 19 (D): CA 56.820 56.820 56.276 0.544 RESID 19 (D): CB 41.858 41.858 40.259 1.599 RESID 19 (D): H 7.358 7.358 8.245 -0.887 RESID 20 (L): N 123.020 123.020 122.123 0.897 RESID 20 (L): HA 4.147 4.147 4.028 0.119 RESID 20 (L): CA 58.115 58.115 58.322 -0.207 RESID 20 (L): CB 40.919 40.919 41.965 -1.046 RESID 20 (L): H 8.635 8.635 7.694 0.941 RESID 21 (K): N 119.120 119.120 117.734 1.386 RESID 21 (K): HA 4.032 4.032 3.991 0.041 RESID 21 (K): CA 60.340 60.340 58.912 1.428 RESID 21 (K): CB 32.291 32.291 31.523 0.768 RESID 21 (K): H 7.914 7.914 7.636 0.278 RESID 22 (K): N 118.660 118.660 119.111 -0.451 RESID 22 (K): HA 4.180 4.180 3.998 0.182 RESID 22 (K): CA 60.179 60.179 58.617 1.562 RESID 22 (K): CB 33.615 33.615 32.074 1.541 RESID 22 (K): H 7.715 7.715 7.316 0.399 RESID 23 (F): N 123.360 123.360 121.665 1.695 RESID 23 (F): HA 3.971 3.971 4.418 -0.447 RESID 23 (F): CA 61.390 61.390 61.990 -0.600 RESID 23 (F): CB 40.453 40.453 39.196 1.257 RESID 23 (F): H 9.148 9.148 8.436 0.712 RESID 24 (K): N 117.660 117.660 119.292 -1.632 RESID 24 (K): HA 3.775 3.775 4.091 -0.316 RESID 24 (K): CA 61.215 61.215 59.257 1.958 RESID 24 (K): CB 33.307 33.307 31.974 1.333 RESID 24 (K): H 8.750 8.750 7.703 1.047 RESID 25 (M): N 118.140 118.140 118.782 -0.642 RESID 25 (M): HA 3.955 3.955 4.077 -0.122 RESID 25 (M): CA 59.261 59.261 57.682 1.579 RESID 25 (M): CB 32.276 32.276 32.126 0.150 RESID 25 (M): H 8.005 8.005 7.654 0.351 RESID 26 (H): N 114.610 114.610 117.202 -2.592 RESID 26 (H): HA 4.321 4.321 4.303 0.018 RESID 26 (H): CA 59.208 59.208 59.234 -0.026 RESID 26 (H): CB 29.572 29.572 29.618 -0.046 RESID 26 (H): H 7.779 7.779 7.423 0.356 RESID 27 (L): N 119.460 119.460 118.398 1.062 RESID 27 (L): HA 4.001 4.001 4.082 -0.081 RESID 27 (L): CA 57.746 57.746 57.426 0.320 RESID 27 (L): CB 42.906 42.906 42.234 0.672 RESID 27 (L): H 7.954 7.954 7.682 0.272 RESID 28 (E): N 116.810 116.810 117.789 -0.979 RESID 28 (E): HA 4.303 4.303 4.119 0.184 RESID 28 (E): CA 57.240 57.240 58.601 -1.361 RESID 28 (E): CB 28.501 28.501 29.730 -1.229 RESID 28 (E): H 7.870 7.870 8.067 -0.197 RESID 29 (D): N 116.732 116.732 117.258 -0.526 RESID 29 (D): HA 4.868 4.868 4.552 0.316 RESID 29 (D): CA 52.127 52.127 54.484 -2.357 RESID 29 (D): CB 38.930 38.930 41.251 -2.321 RESID 29 (D): H 7.548 7.548 7.687 -0.139 RESID 30 (Y): N 125.460 125.460 122.180 3.280 RESID 30 (Y): HA 4.334 4.334 4.481 -0.147 RESID 30 (Y): CA 58.750 58.750 56.319 2.432 RESID 30 (Y): CB 39.049 39.049 38.616 0.433 RESID 30 (Y): H 6.837 6.837 7.526 -0.689 RESID 32 (P): HA 4.533 4.533 4.440 0.093 RESID 32 (P): CA 63.322 63.322 63.012 0.310 RESID 32 (P): CB 31.329 31.329 32.224 -0.895 RESID 33 (Q): N 120.060 120.060 123.760 -3.700 RESID 33 (Q): HA 4.287 4.287 4.282 0.005 RESID 33 (Q): CA 56.012 56.012 55.360 0.652 RESID 33 (Q): CB 29.730 29.730 29.437 0.293 RESID 33 (Q): H 8.453 8.453 8.821 -0.368 RESID 34 (K): N 121.020 121.020 117.885 3.135 RESID 34 (K): HA 4.127 4.127 4.102 0.025 RESID 34 (K): CA 57.248 57.248 56.652 0.596 RESID 34 (K): CB 31.837 31.837 31.231 0.606 RESID 34 (K): H 8.376 8.376 8.285 0.091 RESID 35 (G): N 110.370 110.370 106.320 4.050 RESID 35 (G): CA 45.999 45.999 45.283 0.716 RESID 35 (G): H 8.630 8.630 8.145 0.485 RESID 36 (C): N 117.850 117.850 123.220 -5.370 RESID 36 (C): HA 4.684 4.684 4.530 0.154 RESID 36 (C): CA 58.492 58.492 58.944 -0.452 RESID 36 (C): CB 29.919 29.919 27.808 2.111 RESID 36 (C): H 7.855 7.855 8.198 -0.343 RESID 37 (I): N 125.540 125.540 123.190 2.350 RESID 37 (I): HA 4.604 4.604 4.378 0.226 RESID 37 (I): CA 58.243 58.243 58.643 -0.400 RESID 37 (I): CB 39.328 39.328 38.312 1.016 RESID 37 (I): H 9.362 9.362 8.025 1.337 RESID 38 (P): HA 4.350 4.350 4.394 -0.044 RESID 38 (P): CA 62.245 62.245 62.426 -0.181 RESID 38 (P): CB 32.460 32.460 32.255 0.205 RESID 39 (L): N 120.950 120.950 124.077 -3.127 RESID 39 (L): HA 3.890 3.890 4.413 -0.523 RESID 39 (L): CA 52.353 52.353 53.099 -0.746 RESID 39 (L): CB 41.378 41.378 40.738 0.640 RESID 39 (L): H 7.503 7.503 8.253 -0.750 RESID 40 (P): HA 4.350 4.350 4.404 -0.054 RESID 40 (P): CA 62.301 62.301 62.847 -0.546 RESID 40 (P): CB 32.248 32.248 32.632 -0.384 RESID 41 (R): N 127.030 127.030 125.529 1.501 RESID 41 (R): HA 3.828 3.828 3.920 -0.092 RESID 41 (R): CA 60.704 60.704 60.004 0.700 RESID 41 (R): CB 30.281 30.281 30.089 0.192 RESID 41 (R): H 8.997 8.997 8.816 0.181 RESID 42 (G): N 106.770 106.770 107.171 -0.401 RESID 42 (G): CA 47.505 47.505 46.771 0.734 RESID 42 (G): H 8.820 8.820 8.587 0.233 RESID 43 (Q): N 118.070 118.070 120.109 -2.039 RESID 43 (Q): HA 4.014 4.014 4.266 -0.252 RESID 43 (Q): CA 58.697 58.697 58.726 -0.029 RESID 43 (Q): CB 29.820 29.820 28.292 1.528 RESID 43 (Q): H 7.724 7.724 8.421 -0.697 RESID 44 (T): N 115.670 115.670 116.223 -0.553 RESID 44 (T): HA 4.220 4.220 4.012 0.208 RESID 44 (T): CA 67.781 67.781 66.556 1.225 RESID 44 (T): CB 67.781 67.781 68.760 -0.979 RESID 44 (T): H 7.641 7.641 8.254 -0.613 RESID 45 (E): N 119.340 119.340 119.817 -0.477 RESID 45 (E): HA 3.750 3.750 4.082 -0.332 RESID 45 (E): CA 59.829 59.829 58.798 1.031 RESID 45 (E): CB 29.325 29.325 29.443 -0.118 RESID 45 (E): H 8.412 8.412 8.177 0.235 RESID 46 (K): N 115.700 115.700 118.065 -2.365 RESID 46 (K): HA 4.172 4.172 4.174 -0.002 RESID 46 (K): CA 56.837 56.837 56.889 -0.052 RESID 46 (K): CB 33.281 33.281 32.599 0.682 RESID 46 (K): H 7.289 7.289 7.651 -0.362 RESID 47 (A): N 121.880 121.880 122.899 -1.019 RESID 47 (A): HA 4.287 4.287 4.194 0.093 RESID 47 (A): CA 53.101 53.101 52.400 0.701 RESID 47 (A): CB 19.676 19.676 19.586 0.090 RESID 47 (A): H 7.072 7.072 7.360 -0.288 RESID 48 (D): N 121.440 121.440 123.292 -1.852 RESID 48 (D): HA 4.663 4.663 4.683 -0.020 RESID 48 (D): CA 52.046 52.046 53.549 -1.503 RESID 48 (D): CB 39.703 39.703 42.182 -2.479 RESID 48 (D): H 8.654 8.654 8.258 0.396 RESID 49 (H): N 112.540 112.540 119.135 -6.595 RESID 49 (H): HA 3.972 3.972 4.201 -0.229 RESID 49 (H): CA 60.276 60.276 60.228 0.048 RESID 49 (H): CB 28.741 28.741 29.746 -1.005 RESID 49 (H): H 8.316 8.316 8.919 -0.603 RESID 50 (V): N 117.460 117.460 120.742 -3.282 RESID 50 (V): HA 3.677 3.677 3.858 -0.181 RESID 50 (V): CA 65.823 65.823 66.808 -0.985 RESID 50 (V): CB 31.803 31.803 31.467 0.336 RESID 50 (V): H 7.610 7.610 8.196 -0.586 RESID 51 (D): N 121.430 121.430 119.308 2.122 RESID 51 (D): HA 4.435 4.435 4.401 0.034 RESID 51 (D): CA 56.592 56.592 57.431 -0.839 RESID 51 (D): CB 39.415 39.415 40.247 -0.832 RESID 51 (D): H 8.490 8.490 8.274 0.216 RESID 52 (L): N 121.030 121.030 121.185 -0.155 RESID 52 (L): HA 3.967 3.967 3.937 0.030 RESID 52 (L): CA 57.677 57.677 58.521 -0.844 RESID 52 (L): CB 41.708 41.708 41.828 -0.120 RESID 52 (L): H 8.649 8.649 8.514 0.135 RESID 53 (A): N 120.440 120.440 119.708 0.732 RESID 53 (A): HA 3.935 3.935 4.058 -0.123 RESID 53 (A): CA 55.598 55.598 55.736 -0.138 RESID 53 (A): CB 18.094 18.094 17.871 0.223 RESID 53 (A): H 7.423 7.423 7.684 -0.261 RESID 54 (T): N 113.210 113.210 114.589 -1.379 RESID 54 (T): HA 3.712 3.712 4.119 -0.407 RESID 54 (T): CA 66.864 66.864 66.644 0.220 RESID 54 (T): CB 68.868 68.868 68.391 0.477 RESID 54 (T): H 7.683 7.683 7.417 0.266 RESID 55 (L): N 122.800 122.800 122.180 0.620 RESID 55 (L): HA 4.174 4.174 4.323 -0.149 RESID 55 (L): CA 58.403 58.403 57.853 0.549 RESID 55 (L): CB 43.038 43.038 41.603 1.435 RESID 55 (L): H 8.314 8.314 7.772 0.542 RESID 56 (M): N 115.790 115.790 118.800 -3.010 RESID 56 (M): HA 3.831 3.831 4.297 -0.466 RESID 56 (M): CA 60.849 60.849 57.877 2.972 RESID 56 (M): CB 34.668 34.668 32.425 2.243 RESID 56 (M): H 8.379 8.379 7.674 0.705 RESID 57 (I): N 120.370 120.370 118.964 1.406 RESID 57 (I): HA 3.437 3.437 3.818 -0.381 RESID 57 (I): CA 64.850 64.850 64.588 0.262 RESID 57 (I): CB 38.352 38.352 37.681 0.671 RESID 57 (I): H 8.007 8.007 7.984 0.023 RESID 58 (D): N 122.569 122.569 120.560 2.009 RESID 58 (D): HA 4.347 4.347 4.357 -0.010 RESID 58 (D): CA 56.662 56.662 57.325 -0.663 RESID 58 (D): CB 37.910 37.910 41.051 -3.141 RESID 58 (D): H 9.271 9.271 8.079 1.192 RESID 59 (F): N 114.340 114.340 117.784 -3.444 RESID 59 (F): HA 4.224 4.224 4.444 -0.220 RESID 59 (F): CA 61.376 61.376 60.615 0.760 RESID 59 (F): CB 40.530 40.530 39.572 0.958 RESID 59 (F): H 8.025 8.025 8.171 -0.146 RESID 60 (N): N 112.830 112.830 115.287 -2.457 RESID 60 (N): HA 4.132 4.132 4.725 -0.593 RESID 60 (N): CA 54.614 54.614 54.390 0.224 RESID 60 (N): CB 42.960 42.960 40.342 2.618 RESID 60 (N): H 7.601 7.601 7.897 -0.296 RESID 61 (G): N 110.840 110.840 107.020 3.820 RESID 61 (G): CA 44.742 44.742 44.590 0.152 RESID 61 (G): H 8.626 8.626 7.426 1.200 RESID 62 (E): N 117.990 117.990 121.099 -3.109 RESID 62 (E): HA 3.932 3.932 3.437 0.495 RESID 62 (E): CA 61.739 61.739 58.765 2.974 RESID 62 (E): CB 30.248 30.248 29.201 1.047 RESID 62 (E): H 8.841 8.841 8.640 0.201 RESID 63 (E): N 118.090 118.090 118.940 -0.850 RESID 63 (E): HA 4.028 4.028 4.001 0.027 RESID 63 (E): CA 60.752 60.752 59.284 1.468 RESID 63 (E): CB 28.324 28.324 29.212 -0.888 RESID 63 (E): H 8.535 8.535 8.538 -0.003 RESID 64 (K): N 119.720 119.720 118.884 0.836 RESID 64 (K): HA 4.082 4.082 4.142 -0.060 RESID 64 (K): CA 59.184 59.184 58.285 0.899 RESID 64 (K): CB 31.758 31.758 32.178 -0.421 RESID 64 (K): H 9.107 9.107 7.951 1.156 RESID 65 (A): N 120.030 120.030 123.153 -3.123 RESID 65 (A): HA 3.918 3.918 4.071 -0.153 RESID 65 (A): CA 55.934 55.934 55.297 0.637 RESID 65 (A): CB 19.589 19.589 18.232 1.357 RESID 65 (A): H 8.179 8.179 7.935 0.244 RESID 66 (W): N 116.210 116.210 118.968 -2.758 RESID 66 (W): HA 3.974 3.974 4.375 -0.401 RESID 66 (W): CA 61.302 61.302 58.857 2.445 RESID 66 (W): CB 28.955 28.955 28.311 0.644 RESID 66 (W): H 7.900 7.900 7.436 0.464 RESID 67 (A): N 119.640 119.640 122.069 -2.429 RESID 67 (A): HA 4.031 4.031 4.051 -0.020 RESID 67 (A): CA 55.612 55.612 55.041 0.571 RESID 67 (A): CB 18.106 18.106 18.081 0.025 RESID 67 (A): H 7.754 7.754 7.653 0.101 RESID 68 (M): N 118.260 118.260 118.147 0.113 RESID 68 (M): HA 4.262 4.262 4.262 0.000 RESID 68 (M): CA 58.647 58.647 57.050 1.597 RESID 68 (M): CB 34.369 34.369 32.437 1.932 RESID 68 (M): H 8.500 8.500 8.359 0.141 RESID 69 (A): N 120.358 120.358 122.095 -1.737 RESID 69 (A): HA 3.573 3.573 4.125 -0.552 RESID 69 (A): CA 55.629 55.629 55.160 0.469 RESID 69 (A): CB 17.713 17.713 18.419 -0.706 RESID 69 (A): H 7.922 7.922 8.219 -0.297 RESID 70 (V): N 114.916 114.916 115.738 -0.822 RESID 70 (V): HA 3.403 3.403 3.478 -0.075 RESID 70 (V): CA 67.934 67.934 65.303 2.631 RESID 70 (V): CB 32.288 32.288 31.027 1.261 RESID 70 (V): H 8.202 8.202 8.240 -0.038 RESID 71 (W): N 118.400 118.400 122.788 -4.388 RESID 71 (W): HA 4.137 4.137 4.234 -0.097 RESID 71 (W): CA 62.262 62.262 61.539 0.723 RESID 71 (W): CB 29.242 29.242 29.678 -0.436 RESID 71 (W): H 7.806 7.806 7.618 0.188 RESID 72 (I): N 119.430 119.430 119.158 0.272 RESID 72 (I): HA 3.122 3.122 3.455 -0.333 RESID 72 (I): CA 65.863 65.863 64.882 0.981 RESID 72 (I): CB 36.670 36.670 37.849 -1.179 RESID 72 (I): H 8.654 8.654 7.422 1.232 RESID 73 (F): N 118.760 118.760 118.950 -0.190 RESID 73 (F): HA 4.514 4.514 4.101 0.413 RESID 73 (F): CA 59.154 59.154 59.656 -0.502 RESID 73 (F): CB 37.321 37.321 37.297 0.024 RESID 73 (F): H 9.015 9.015 7.095 1.921 RESID 74 (A): N 118.190 118.190 119.498 -1.308 RESID 74 (A): HA 3.661 3.661 3.976 -0.315 RESID 74 (A): CA 55.162 55.162 54.363 0.799 RESID 74 (A): CB 17.151 17.151 17.718 -0.567 RESID 74 (A): H 7.363 7.363 7.637 -0.274 RESID 75 (A): N 122.920 122.920 122.688 0.232 RESID 75 (A): HA 3.735 3.735 3.871 -0.136 RESID 75 (A): CA 54.626 54.626 54.142 0.484 RESID 75 (A): CB 17.577 17.577 18.454 -0.877 RESID 75 (A): H 7.640 7.640 7.236 0.404 RESID 76 (I): N 108.850 108.850 112.953 -4.103 RESID 76 (I): HA 4.496 4.496 4.184 0.312 RESID 76 (I): CA 60.678 60.678 60.656 0.022 RESID 76 (I): CB 37.392 37.392 36.641 0.751 RESID 76 (I): H 7.901 7.901 7.391 0.510 RESID 77 (N): N 116.232 116.232 118.460 -2.228 RESID 77 (N): HA 4.258 4.258 4.395 -0.137 RESID 77 (N): CA 55.070 55.070 54.486 0.584 RESID 77 (N): CB 36.918 36.918 37.487 -0.569 RESID 77 (N): H 7.865 7.865 7.594 0.271 RESID 78 (R): N 118.810 118.810 121.268 -2.458 RESID 78 (R): HA 4.968 4.968 4.416 0.552 RESID 78 (R): CA 50.923 50.923 56.161 -5.238 RESID 78 (R): CB 26.617 26.617 30.741 -4.124 RESID 78 (R): H 8.325 8.325 8.027 0.298 RESID 79 (R): N 122.270 122.270 119.919 2.351 RESID 79 (R): HA 3.911 3.911 4.068 -0.157 RESID 79 (R): CA 59.194 59.194 59.380 -0.186 RESID 79 (R): CB 29.558 29.558 29.491 0.067 RESID 79 (R): H 8.171 8.171 8.545 -0.374 RESID 80 (D): N 117.180 117.180 121.464 -4.284 RESID 80 (D): HA 3.859 3.859 4.404 -0.545 RESID 80 (D): CA 56.165 56.165 57.311 -1.146 RESID 80 (D): CB 38.372 38.372 40.267 -1.895 RESID 80 (D): H 9.124 9.124 8.094 1.030 RESID 81 (L): N 120.540 120.540 119.887 0.653 RESID 81 (L): HA 3.839 3.839 4.092 -0.253 RESID 81 (L): CA 56.763 56.763 56.729 0.034 RESID 81 (L): CB 40.289 40.289 42.085 -1.796 RESID 81 (L): H 7.267 7.267 8.306 -1.039 RESID 82 (Y): N 119.140 119.140 120.558 -1.418 RESID 82 (Y): HA 4.159 4.159 4.219 -0.060 RESID 82 (Y): CA 62.239 62.239 61.225 1.014 RESID 82 (Y): CB 38.691 38.691 38.291 0.400 RESID 82 (Y): H 8.041 8.041 8.613 -0.572 RESID 83 (E): N 115.620 115.620 118.402 -2.782 RESID 83 (E): HA 3.696 3.696 3.731 -0.035 RESID 83 (E): CA 59.080 59.080 59.073 0.007 RESID 83 (E): CB 29.137 29.137 29.053 0.084 RESID 83 (E): H 8.194 8.194 7.823 0.371 RESID 84 (K): N 118.080 118.080 119.975 -1.895 RESID 84 (K): HA 3.917 3.917 4.026 -0.109 RESID 84 (K): CA 59.764 59.764 59.406 0.358 RESID 84 (K): CB 33.374 33.374 32.492 0.882 RESID 84 (K): H 7.446 7.446 7.449 -0.003 RESID 85 (A): N 120.470 120.470 121.517 -1.047 RESID 85 (A): HA 4.123 4.123 3.754 0.369 RESID 85 (A): CA 55.110 55.110 54.943 0.167 RESID 85 (A): CB 18.382 18.382 18.114 0.268 RESID 85 (A): H 8.651 8.651 8.251 0.400 RESID 86 (K): N 117.610 117.610 116.385 1.225 RESID 86 (K): HA 4.010 4.010 3.968 0.042 RESID 86 (K): CA 59.169 59.169 58.353 0.816 RESID 86 (K): CB 31.791 31.791 32.304 -0.513 RESID 86 (K): H 8.059 8.059 7.572 0.487 RESID 87 (R): N 116.900 116.900 118.127 -1.227 RESID 87 (R): HA 4.165 4.165 4.158 0.007 RESID 87 (R): CA 57.700 57.700 57.632 0.068 RESID 87 (R): CB 30.316 30.316 30.430 -0.114 RESID 87 (R): H 7.196 7.196 7.523 -0.327 RESID 88 (D): N 119.290 119.290 118.203 1.087 RESID 88 (D): HA 4.694 4.694 4.660 0.034 RESID 88 (D): CA 53.669 53.669 54.853 -1.184 RESID 88 (D): CB 42.419 42.419 41.433 0.986 RESID 88 (D): H 7.507 7.507 7.712 -0.205 RESID 89 (E): N 119.970 119.970 122.228 -2.258 RESID 89 (E): HA 3.404 3.404 4.040 -0.636 RESID 89 (E): CA 54.435 54.435 54.170 0.265 RESID 89 (E): CB 28.221 28.221 29.609 -1.388 RESID 89 (E): H 7.337 7.337 7.334 0.003 RESID 90 (P): HA 4.206 4.206 4.333 -0.127 RESID 90 (P): CA 63.256 63.256 62.914 0.342 RESID 90 (P): CB 31.793 31.793 32.254 -0.461 N HA C CA CB H RESID 3 (S): -1.756 0.138 ----- -0.152 -0.015 0.481 RESID 4 (T): -5.127 0.066 ----- -1.088 -0.206 -0.014 RESID 5 (R): 0.518 -0.122 ----- -0.057 0.069 0.500 RESID 6 (C): 2.861 -0.118 ----- -0.541 0.677 0.381 RESID 7 (K): 1.611 -0.129 ----- 0.555 0.611 0.707 RESID 8 (L): 0.654 -0.186 ----- 0.043 -0.093 0.278 RESID 9 (A): -1.360 -0.281 ----- 0.871 0.141 0.213 RESID 10 (R): -1.942 -0.064 ----- -0.280 -0.458 -0.172 RESID 11 (Y): -2.195 0.077 ----- 0.052 -0.278 -0.776 RESID 12 (L): -3.057 -0.122 ----- -0.023 -0.955 -0.292 RESID 13 (E): 0.628 -0.999 ----- -0.689 -1.385 0.343 RESID 14 (D): -1.345 0.148 ----- -0.737 -2.324 -0.415 RESID 15 (L): 0.607 0.080 ----- -0.202 -1.223 0.097 RESID 16 (E): 0.816 0.312 ----- -0.372 -2.131 0.093 RESID 17 (D): 0.255 -0.083 ----- 1.333 0.075 0.056 RESID 18 (V): -1.374 0.071 ----- -0.412 -0.002 0.418 RESID 19 (D): 2.259 0.269 ----- 0.544 1.599 -0.887 RESID 20 (L): 0.897 0.119 ----- -0.207 -1.046 0.941 RESID 21 (K): 1.386 0.041 ----- 1.428 0.768 0.278 RESID 22 (K): -0.451 0.182 ----- 1.562 1.541 0.399 RESID 23 (F): 1.695 -0.447 ----- -0.600 1.257 0.712 RESID 24 (K): -1.632 -0.316 ----- 1.958 1.333 1.047 RESID 25 (M): -0.642 -0.122 ----- 1.579 0.150 0.351 RESID 26 (H): -2.592 0.018 ----- -0.026 -0.046 0.356 RESID 27 (L): 1.062 -0.081 ----- 0.320 0.672 0.272 RESID 28 (E): -0.979 0.184 ----- -1.361 -1.229 -0.197 RESID 29 (D): -0.526 0.316 ----- -2.357 -2.321 -0.139 RESID 30 (Y): 3.280 -0.147 ----- 2.432 0.433 -0.689 RESID 32 (P): ----- 0.093 ----- 0.310 -0.895 ----- RESID 33 (Q): -3.700 0.005 ----- 0.652 0.293 -0.368 RESID 34 (K): 3.135 0.025 ----- 0.596 0.606 0.091 RESID 35 (G): 4.050 ----- ----- 0.716 ----- 0.485 RESID 36 (C): -5.370 0.154 ----- -0.452 2.111 -0.343 RESID 37 (I): 2.350 0.226 ----- -0.400 1.016 1.337 RESID 38 (P): ----- -0.044 ----- -0.181 0.205 ----- RESID 39 (L): -3.127 -0.523 ----- -0.746 0.640 -0.750 RESID 40 (P): ----- -0.054 ----- -0.546 -0.384 ----- RESID 41 (R): 1.501 -0.092 ----- 0.700 0.192 0.181 RESID 42 (G): -0.401 ----- ----- 0.734 ----- 0.233 RESID 43 (Q): -2.039 -0.252 ----- -0.029 1.528 -0.697 RESID 44 (T): -0.553 0.208 ----- 1.225 -0.979 -0.613 RESID 45 (E): -0.477 -0.332 ----- 1.031 -0.118 0.235 RESID 46 (K): -2.365 -0.002 ----- -0.052 0.682 -0.362 RESID 47 (A): -1.019 0.093 ----- 0.701 0.090 -0.288 RESID 48 (D): -1.852 -0.020 ----- -1.503 -2.479 0.396 RESID 49 (H): -6.595 -0.229 ----- 0.048 -1.005 -0.603 RESID 50 (V): -3.282 -0.181 ----- -0.985 0.336 -0.586 RESID 51 (D): 2.122 0.034 ----- -0.839 -0.832 0.216 RESID 52 (L): -0.155 0.030 ----- -0.844 -0.120 0.135 RESID 53 (A): 0.732 -0.123 ----- -0.138 0.223 -0.261 RESID 54 (T): -1.379 -0.407 ----- 0.220 0.477 0.266 RESID 55 (L): 0.620 -0.149 ----- 0.549 1.435 0.542 RESID 56 (M): -3.010 -0.466 ----- 2.972 2.243 0.705 RESID 57 (I): 1.406 -0.381 ----- 0.262 0.671 0.023 RESID 58 (D): 2.009 -0.010 ----- -0.663 -3.141 1.192 RESID 59 (F): -3.444 -0.220 ----- 0.760 0.958 -0.146 RESID 60 (N): -2.457 -0.593 ----- 0.224 2.618 -0.296 RESID 61 (G): 3.820 ----- ----- 0.152 ----- 1.200 RESID 62 (E): -3.109 0.495 ----- 2.974 1.047 0.201 RESID 63 (E): -0.850 0.027 ----- 1.468 -0.888 -0.003 RESID 64 (K): 0.836 -0.060 ----- 0.899 -0.421 1.156 RESID 65 (A): -3.123 -0.153 ----- 0.637 1.357 0.244 RESID 66 (W): -2.758 -0.401 ----- 2.445 0.644 0.464 RESID 67 (A): -2.429 -0.020 ----- 0.571 0.025 0.101 RESID 68 (M): 0.113 0.000 ----- 1.597 1.932 0.141 RESID 69 (A): -1.737 -0.552 ----- 0.469 -0.706 -0.297 RESID 70 (V): -0.822 -0.075 ----- 2.631 1.261 -0.038 RESID 71 (W): -4.388 -0.097 ----- 0.723 -0.436 0.188 RESID 72 (I): 0.272 -0.333 ----- 0.981 -1.179 1.232 RESID 73 (F): -0.190 0.413 ----- -0.502 0.024 1.921 RESID 74 (A): -1.308 -0.315 ----- 0.799 -0.567 -0.274 RESID 75 (A): 0.232 -0.136 ----- 0.484 -0.877 0.404 RESID 76 (I): -4.103 0.312 ----- 0.022 0.751 0.510 RESID 77 (N): -2.228 -0.137 ----- 0.584 -0.569 0.271 RESID 78 (R): -2.458 0.552 ----- -5.238 -4.124 0.298 RESID 79 (R): 2.351 -0.157 ----- -0.186 0.067 -0.374 RESID 80 (D): -4.284 -0.545 ----- -1.146 -1.895 1.030 RESID 81 (L): 0.653 -0.253 ----- 0.034 -1.796 -1.039 RESID 82 (Y): -1.418 -0.060 ----- 1.014 0.400 -0.572 RESID 83 (E): -2.782 -0.035 ----- 0.007 0.084 0.371 RESID 84 (K): -1.895 -0.109 ----- 0.358 0.882 -0.003 RESID 85 (A): -1.047 0.369 ----- 0.167 0.268 0.400 RESID 86 (K): 1.225 0.042 ----- 0.816 -0.513 0.487 RESID 87 (R): -1.227 0.007 ----- 0.068 -0.114 -0.327 RESID 88 (D): 1.087 0.034 ----- -1.184 0.986 -0.205 RESID 89 (E): -2.258 -0.636 ----- 0.265 -1.388 0.003 RESID 90 (P): ----- -0.127 ----- 0.342 -0.461 ----- DATA CS_STAT_INFO N RMS: 2.316 ppm Count: 83 Average Difference: 0.766 +/- 2.199 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 91 Average Difference: 0.072 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.148 ppm Count: 88 Average Difference: -0.224 +/- 1.133 ppm DATA CS_STAT_INFO CB RMS: 1.186 ppm Count: 85 Average Difference: 0.053 +/- 1.192 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 83 Average Difference: -0.151 +/- 0.550 ppm