For BMRB entry 19668: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.560 4.560 4.360 0.200 RESID 2 (S): CA 58.366 58.366 60.115 -1.749 RESID 3 (R): N 125.213 125.213 119.515 5.698 RESID 3 (R): HA 4.266 4.266 4.349 -0.083 RESID 3 (R): C 178.381 178.381 177.247 1.134 RESID 3 (R): CA 58.396 58.396 57.472 0.924 RESID 3 (R): CB 30.655 30.655 29.651 1.004 RESID 3 (R): H 8.874 8.874 8.028 0.846 RESID 4 (V): N 119.320 119.320 120.886 -1.566 RESID 4 (V): HA 3.798 3.798 3.833 -0.035 RESID 4 (V): C 177.004 177.004 177.558 -0.554 RESID 4 (V): CA 65.515 65.515 65.975 -0.460 RESID 4 (V): CB 31.803 31.803 31.647 0.156 RESID 4 (V): H 8.112 8.112 7.577 0.535 RESID 5 (K): N 122.279 122.279 120.394 1.885 RESID 5 (K): HA 4.162 4.162 3.982 0.180 RESID 5 (K): C 178.547 178.547 178.228 0.319 RESID 5 (K): CA 58.758 58.758 58.919 -0.161 RESID 5 (K): CB 32.010 32.010 31.818 0.192 RESID 5 (K): H 7.847 7.847 7.788 0.059 RESID 6 (A): N 120.295 120.295 121.509 -1.214 RESID 6 (A): HA 4.211 4.211 4.109 0.102 RESID 6 (A): C 180.834 180.834 179.770 1.064 RESID 6 (A): CA 54.903 54.903 54.865 0.038 RESID 6 (A): CB 18.132 18.132 17.936 0.197 RESID 6 (A): H 7.975 7.975 8.097 -0.122 RESID 7 (L): N 119.570 119.570 118.322 1.248 RESID 7 (L): HA 4.172 4.172 4.041 0.131 RESID 7 (L): C 178.431 178.431 178.596 -0.165 RESID 7 (L): CA 57.679 57.679 57.922 -0.243 RESID 7 (L): CB 42.035 42.035 41.207 0.828 RESID 7 (L): H 7.650 7.650 7.659 -0.009 RESID 8 (E): N 119.934 119.934 118.323 1.611 RESID 8 (E): HA 3.859 3.859 4.048 -0.189 RESID 8 (E): C 179.534 179.534 178.617 0.917 RESID 8 (E): CA 60.037 60.037 59.401 0.636 RESID 8 (E): CB 29.467 29.467 28.743 0.724 RESID 8 (E): H 8.411 8.411 7.809 0.602 RESID 9 (E): N 118.234 118.234 119.188 -0.954 RESID 9 (E): HA 4.060 4.060 4.089 -0.029 RESID 9 (E): C 179.596 179.596 178.869 0.727 RESID 9 (E): CA 59.330 59.330 59.334 -0.004 RESID 9 (E): CB 29.418 29.418 29.449 -0.031 RESID 9 (E): H 8.206 8.206 7.730 0.476 RESID 10 (K): N 121.042 121.042 118.937 2.105 RESID 10 (K): HA 4.183 4.183 4.152 0.031 RESID 10 (K): C 179.380 179.380 179.180 0.200 RESID 10 (K): CA 59.325 59.325 59.192 0.133 RESID 10 (K): CB 32.409 32.409 32.127 0.283 RESID 10 (K): H 7.931 7.931 7.552 0.379 RESID 11 (V): N 118.662 118.662 119.954 -1.292 RESID 11 (V): HA 3.814 3.814 3.902 -0.088 RESID 11 (V): C 178.845 178.845 178.265 0.580 RESID 11 (V): CA 66.988 66.988 65.463 1.525 RESID 11 (V): CB 31.654 31.654 31.095 0.559 RESID 11 (V): H 8.371 8.371 7.620 0.751 RESID 12 (K): N 123.188 123.188 119.905 3.283 RESID 12 (K): HA 4.226 4.226 3.968 0.258 RESID 12 (K): C 179.098 179.098 178.459 0.639 RESID 12 (K): CA 59.483 59.483 59.456 0.027 RESID 12 (K): CB 32.206 32.206 32.324 -0.117 RESID 12 (K): H 8.276 8.276 7.553 0.723 RESID 13 (A): N 121.169 121.169 121.654 -0.485 RESID 13 (A): HA 4.258 4.258 4.068 0.190 RESID 13 (A): C 180.169 180.169 179.710 0.459 RESID 13 (A): CA 54.636 54.636 54.809 -0.173 RESID 13 (A): CB 18.107 18.107 18.257 -0.150 RESID 13 (A): H 7.829 7.829 7.461 0.368 RESID 14 (L): N 118.104 118.104 118.206 -0.102 RESID 14 (L): HA 4.156 4.156 4.012 0.144 RESID 14 (L): C 177.614 177.614 177.881 -0.267 RESID 14 (L): CA 56.605 56.605 57.131 -0.526 RESID 14 (L): CB 42.795 42.795 41.937 0.858 RESID 14 (L): H 7.781 7.781 7.414 0.367 RESID 15 (E): N 120.632 120.632 118.827 1.805 RESID 15 (E): HA 3.367 3.367 3.363 0.004 RESID 15 (E): C 178.243 178.243 178.492 -0.249 RESID 15 (E): CA 60.586 60.586 59.560 1.026 RESID 15 (E): CB 29.829 29.829 29.209 0.620 RESID 15 (E): H 7.873 7.873 7.318 0.555 RESID 16 (E): N 115.775 115.775 117.089 -1.314 RESID 16 (E): HA 3.959 3.959 3.990 -0.031 RESID 16 (E): C 179.006 179.006 178.541 0.465 RESID 16 (E): CA 59.092 59.092 59.221 -0.129 RESID 16 (E): CB 29.353 29.353 29.013 0.340 RESID 16 (E): H 7.926 7.926 7.826 0.100 RESID 17 (K): N 118.801 118.801 119.150 -0.349 RESID 17 (K): HA 4.094 4.094 4.074 0.020 RESID 17 (K): C 178.853 178.853 178.513 0.340 RESID 17 (K): CA 58.471 58.471 58.819 -0.348 RESID 17 (K): CB 32.362 32.362 31.826 0.536 RESID 17 (K): H 7.518 7.518 7.575 -0.057 RESID 18 (V): N 118.034 118.034 119.766 -1.732 RESID 18 (V): HA 3.512 3.512 3.689 -0.177 RESID 18 (V): C 178.362 178.362 178.015 0.347 RESID 18 (V): CA 66.019 66.019 66.071 -0.052 RESID 18 (V): CB 31.649 31.649 31.437 0.212 RESID 18 (V): H 8.048 8.048 7.050 0.998 RESID 19 (K): N 118.427 118.427 117.388 1.039 RESID 19 (K): HA 4.010 4.010 4.062 -0.052 RESID 19 (K): C 177.706 177.706 177.185 0.521 RESID 19 (K): CA 58.985 58.985 57.901 1.084 RESID 19 (K): CB 32.424 32.424 32.212 0.213 RESID 19 (K): H 8.008 8.008 7.426 0.582 RESID 20 (A): N 119.177 119.177 118.668 0.509 RESID 20 (A): HA 4.316 4.316 4.271 0.045 RESID 20 (A): C 178.269 178.269 179.220 -0.951 RESID 20 (A): CA 52.631 52.631 52.997 -0.366 RESID 20 (A): CB 19.133 19.133 19.143 -0.010 RESID 20 (A): H 7.259 7.259 7.370 -0.111 RESID 21 (L): N 118.596 118.596 116.035 2.561 RESID 21 (L): HA 4.261 4.261 4.259 0.002 RESID 21 (L): C 177.732 177.732 177.340 0.392 RESID 21 (L): CA 55.657 55.657 56.120 -0.463 RESID 21 (L): CB 43.133 43.133 42.498 0.635 RESID 21 (L): H 7.373 7.373 7.280 0.093 RESID 22 (G): N 107.926 107.926 105.150 2.776 RESID 22 (G): C 173.362 173.362 172.296 1.066 RESID 22 (G): CA 45.197 45.197 45.183 0.014 RESID 22 (G): H 8.144 8.144 7.443 0.701 RESID 23 (G): N 108.242 108.242 106.641 1.601 RESID 23 (G): C 174.110 174.110 172.986 1.124 RESID 23 (G): CA 44.684 44.684 45.169 -0.485 RESID 23 (G): H 8.157 8.157 7.972 0.185 RESID 24 (G): N 106.969 106.969 109.783 -2.814 RESID 24 (G): C 175.172 175.172 174.629 0.543 RESID 24 (G): CA 44.439 44.439 45.229 -0.790 RESID 24 (G): H 8.466 8.466 7.872 0.594 RESID 25 (G): N 108.946 108.946 107.497 1.449 RESID 25 (G): C 176.321 176.321 176.042 0.279 RESID 25 (G): CA 47.099 47.099 46.182 0.917 RESID 25 (G): H 8.618 8.618 8.381 0.237 RESID 26 (R): N 123.559 123.559 120.807 2.752 RESID 26 (R): HA 4.279 4.279 4.492 -0.213 RESID 26 (R): C 178.076 178.076 178.162 -0.086 RESID 26 (R): CA 57.915 57.915 58.632 -0.717 RESID 26 (R): CB 29.910 29.910 30.283 -0.373 RESID 26 (R): H 8.789 8.789 8.324 0.465 RESID 27 (I): N 118.726 118.726 118.871 -0.145 RESID 27 (I): HA 3.786 3.786 3.880 -0.094 RESID 27 (I): C 177.639 177.639 178.328 -0.689 RESID 27 (I): CA 63.624 63.624 63.370 0.254 RESID 27 (I): CB 36.955 36.955 36.586 0.369 RESID 27 (I): H 7.762 7.762 8.062 -0.300 RESID 28 (E): N 119.843 119.843 118.506 1.337 RESID 28 (E): HA 4.013 4.013 3.980 0.033 RESID 28 (E): C 179.447 179.447 179.034 0.413 RESID 28 (E): CA 59.583 59.583 59.674 -0.091 RESID 28 (E): CB 29.060 29.060 29.365 -0.305 RESID 28 (E): H 7.867 7.867 7.905 -0.038 RESID 29 (E): N 118.447 118.447 118.958 -0.511 RESID 29 (E): HA 4.087 4.087 4.099 -0.012 RESID 29 (E): C 179.310 179.310 178.866 0.444 RESID 29 (E): CA 59.280 59.280 58.562 0.717 RESID 29 (E): CB 29.336 29.336 29.101 0.235 RESID 29 (E): H 7.755 7.755 7.640 0.115 RESID 30 (L): N 121.135 121.135 121.527 -0.392 RESID 30 (L): HA 4.096 4.096 3.997 0.099 RESID 30 (L): C 178.928 178.928 178.734 0.194 RESID 30 (L): CA 58.105 58.105 58.164 -0.059 RESID 30 (L): CB 41.680 41.680 42.139 -0.459 RESID 30 (L): H 7.785 7.785 7.606 0.179 RESID 31 (K): N 119.130 119.130 117.768 1.362 RESID 31 (K): HA 3.870 3.870 4.093 -0.223 RESID 31 (K): C 179.104 179.104 178.971 0.133 RESID 31 (K): CA 60.716 60.716 59.443 1.273 RESID 31 (K): CB 32.256 32.256 31.834 0.422 RESID 31 (K): H 8.413 8.413 7.627 0.786 RESID 32 (K): N 119.200 119.200 118.718 0.482 RESID 32 (K): HA 4.102 4.102 3.996 0.106 RESID 32 (K): C 179.420 179.420 178.886 0.534 RESID 32 (K): CA 59.457 59.457 59.340 0.117 RESID 32 (K): CB 32.266 32.266 32.183 0.083 RESID 32 (K): H 7.826 7.826 7.599 0.227 RESID 33 (K): N 120.322 120.322 119.098 1.224 RESID 33 (K): HA 4.163 4.163 4.077 0.086 RESID 33 (K): C 179.174 179.174 178.919 0.255 RESID 33 (K): CA 58.748 58.748 58.567 0.181 RESID 33 (K): CB 31.739 31.739 31.840 -0.101 RESID 33 (K): H 8.003 8.003 7.735 0.268 RESID 34 (Y): N 120.223 120.223 117.976 2.247 RESID 34 (Y): HA 4.056 4.056 4.143 -0.087 RESID 34 (Y): C 176.356 176.356 177.663 -1.307 RESID 34 (Y): CA 61.055 61.055 61.922 -0.867 RESID 34 (Y): CB 38.027 38.027 38.235 -0.208 RESID 34 (Y): H 8.614 8.614 7.488 1.126 RESID 35 (E): N 118.813 118.813 117.304 1.509 RESID 35 (E): HA 3.725 3.725 3.965 -0.240 RESID 35 (E): C 179.787 179.787 178.943 0.844 RESID 35 (E): CA 59.439 59.439 60.086 -0.647 RESID 35 (E): CB 29.128 29.128 28.994 0.134 RESID 35 (E): H 8.103 8.103 7.829 0.274 RESID 36 (E): N 119.670 119.670 119.482 0.188 RESID 36 (E): HA 4.014 4.014 4.085 -0.071 RESID 36 (E): C 179.295 179.295 178.985 0.310 RESID 36 (E): CA 59.263 59.263 59.325 -0.062 RESID 36 (E): CB 29.569 29.569 29.461 0.108 RESID 36 (E): H 8.028 8.028 7.603 0.425 RESID 37 (L): N 121.416 121.416 119.729 1.687 RESID 37 (L): HA 4.019 4.019 4.031 -0.012 RESID 37 (L): C 178.277 178.277 179.222 -0.945 RESID 37 (L): CA 57.840 57.840 58.012 -0.172 RESID 37 (L): CB 41.629 41.629 41.354 0.275 RESID 37 (L): H 8.176 8.176 7.387 0.789 RESID 38 (K): N 118.998 118.998 118.469 0.529 RESID 38 (K): HA 3.660 3.660 3.947 -0.287 RESID 38 (K): C 178.923 178.923 179.284 -0.361 RESID 38 (K): CA 60.400 60.400 60.019 0.381 RESID 38 (K): CB 32.062 32.062 32.102 -0.040 RESID 38 (K): H 8.260 8.260 7.658 0.602 RESID 39 (K): N 118.070 118.070 118.908 -0.838 RESID 39 (K): HA 4.080 4.080 4.005 0.075 RESID 39 (K): C 178.687 178.687 179.030 -0.343 RESID 39 (K): CA 58.936 58.936 59.355 -0.419 RESID 39 (K): CB 32.149 32.149 32.233 -0.084 RESID 39 (K): H 7.380 7.380 7.617 -0.237 RESID 40 (K): N 118.894 118.894 120.150 -1.256 RESID 40 (K): HA 4.059 4.059 4.060 -0.001 RESID 40 (K): C 179.758 179.758 179.105 0.653 RESID 40 (K): CA 59.062 59.062 59.352 -0.290 RESID 40 (K): CB 32.388 32.388 32.398 -0.010 RESID 40 (K): H 7.919 7.919 7.470 0.449 RESID 41 (I): N 118.270 118.270 118.223 0.047 RESID 41 (I): HA 3.697 3.697 3.806 -0.109 RESID 41 (I): C 178.211 178.211 177.653 0.558 RESID 41 (I): CA 64.714 64.714 64.514 0.200 RESID 41 (I): CB 37.839 37.839 37.822 0.017 RESID 41 (I): H 8.199 8.199 7.518 0.681 RESID 42 (E): N 120.117 120.117 117.937 2.180 RESID 42 (E): HA 4.091 4.091 4.101 -0.010 RESID 42 (E): C 178.736 178.736 177.320 1.416 RESID 42 (E): CA 58.880 58.880 58.601 0.279 RESID 42 (E): CB 29.391 29.391 29.908 -0.517 RESID 42 (E): H 7.738 7.738 7.563 0.175 RESID 43 (E): N 117.194 117.194 117.223 -0.029 RESID 43 (E): HA 4.299 4.299 4.201 0.098 RESID 43 (E): C 177.658 177.658 177.275 0.383 RESID 43 (E): CA 56.793 56.793 56.767 0.026 RESID 43 (E): CB 29.933 29.933 30.282 -0.348 RESID 43 (E): H 7.698 7.698 7.515 0.183 RESID 44 (L): N 120.812 120.812 121.656 -0.844 RESID 44 (L): HA 4.239 4.239 4.134 0.105 RESID 44 (L): C 178.682 178.682 178.050 0.632 RESID 44 (L): CA 56.496 56.496 55.605 0.891 RESID 44 (L): CB 42.647 42.647 42.029 0.618 RESID 44 (L): H 7.593 7.593 7.625 -0.032 RESID 45 (G): N 108.681 108.681 111.525 -2.844 RESID 45 (G): C 174.957 174.957 173.814 1.143 RESID 45 (G): CA 46.086 46.086 45.425 0.661 RESID 45 (G): H 8.234 8.234 8.382 -0.148 RESID 46 (G): N 108.057 108.057 106.698 1.359 RESID 46 (G): C 174.777 174.777 173.446 1.331 RESID 46 (G): CA 45.364 45.364 44.771 0.593 RESID 46 (G): H 8.182 8.182 7.653 0.529 RESID 47 (G): N 108.494 108.494 109.524 -1.030 RESID 47 (G): C 174.572 174.572 174.422 0.150 RESID 47 (G): CA 45.155 45.155 45.583 -0.428 RESID 47 (G): H 8.087 8.087 7.997 0.090 RESID 48 (G): N 108.285 108.285 107.198 1.087 RESID 48 (G): C 174.495 174.495 174.417 0.078 RESID 48 (G): CA 45.454 45.454 45.159 0.295 RESID 48 (G): H 8.323 8.323 8.318 0.005 RESID 49 (E): N 121.070 121.070 120.222 0.848 RESID 49 (E): HA 4.417 4.417 4.490 -0.073 RESID 49 (E): C 177.226 177.226 178.007 -0.781 RESID 49 (E): CA 56.571 56.571 57.178 -0.607 RESID 49 (E): CB 29.666 29.666 30.009 -0.343 RESID 49 (E): H 8.483 8.483 8.242 0.241 RESID 50 (V): N 121.794 121.794 117.394 4.400 RESID 50 (V): HA 3.781 3.781 3.644 0.137 RESID 50 (V): C 176.860 176.860 177.397 -0.537 RESID 50 (V): CA 65.080 65.080 65.644 -0.564 RESID 50 (V): CB 32.253 32.253 30.977 1.276 RESID 50 (V): H 8.068 8.068 7.687 0.381 RESID 51 (K): N 120.593 120.593 119.097 1.496 RESID 51 (K): HA 4.207 4.207 4.376 -0.169 RESID 51 (K): C 178.667 178.667 178.592 0.075 RESID 51 (K): CA 59.335 59.335 58.749 0.586 RESID 51 (K): CB 32.258 32.258 31.903 0.355 RESID 51 (K): H 8.253 8.253 8.370 -0.117 RESID 52 (K): N 117.572 117.572 120.126 -2.554 RESID 52 (K): HA 4.168 4.168 4.057 0.111 RESID 52 (K): C 179.248 179.248 178.919 0.329 RESID 52 (K): CA 59.014 59.014 59.480 -0.466 RESID 52 (K): CB 32.180 32.180 32.324 -0.144 RESID 52 (K): H 7.629 7.629 7.647 -0.018 RESID 53 (V): N 119.059 119.059 119.120 -0.061 RESID 53 (V): HA 3.792 3.792 4.019 -0.228 RESID 53 (V): C 177.987 177.987 178.236 -0.249 RESID 53 (V): CA 66.031 66.031 64.879 1.153 RESID 53 (V): CB 31.371 31.371 31.286 0.085 RESID 53 (V): H 7.638 7.638 7.438 0.200 RESID 54 (E): N 120.388 120.388 119.556 0.832 RESID 54 (E): HA 3.844 3.844 3.951 -0.107 RESID 54 (E): C 179.624 179.624 178.841 0.783 RESID 54 (E): CA 60.241 60.241 59.833 0.408 RESID 54 (E): CB 29.818 29.818 29.198 0.620 RESID 54 (E): H 8.603 8.603 7.679 0.924 RESID 55 (E): N 118.533 118.533 119.297 -0.764 RESID 55 (E): HA 4.089 4.089 4.027 0.062 RESID 55 (E): C 179.158 179.158 178.760 0.398 RESID 55 (E): CA 59.334 59.334 59.368 -0.035 RESID 55 (E): CB 29.337 29.337 29.769 -0.432 RESID 55 (E): H 7.904 7.904 7.667 0.237 RESID 56 (E): N 120.258 120.258 118.907 1.351 RESID 56 (E): HA 4.100 4.100 4.028 0.072 RESID 56 (E): C 179.867 179.867 178.833 1.034 RESID 56 (E): CA 59.663 59.663 58.802 0.861 RESID 56 (E): CB 30.050 30.050 29.201 0.849 RESID 56 (E): H 7.902 7.902 7.626 0.276 RESID 57 (V): N 121.168 121.168 120.718 0.450 RESID 57 (V): HA 3.568 3.568 3.486 0.082 RESID 57 (V): C 176.994 176.994 177.290 -0.296 RESID 57 (V): CA 66.896 66.896 65.523 1.373 RESID 57 (V): CB 31.527 31.527 31.526 0.001 RESID 57 (V): H 8.613 8.613 7.458 1.155 RESID 58 (K): N 120.234 120.234 118.150 2.084 RESID 58 (K): HA 4.202 4.202 3.982 0.220 RESID 58 (K): C 179.131 179.131 178.854 0.277 RESID 58 (K): CA 59.587 59.587 59.342 0.245 RESID 58 (K): CB 32.291 32.291 32.034 0.257 RESID 58 (K): H 7.810 7.810 7.567 0.243 RESID 59 (K): N 118.301 118.301 118.825 -0.524 RESID 59 (K): HA 4.093 4.093 4.024 0.069 RESID 59 (K): C 179.281 179.281 178.474 0.807 RESID 59 (K): CA 59.428 59.428 59.120 0.308 RESID 59 (K): CB 32.379 32.379 32.102 0.277 RESID 59 (K): H 7.876 7.876 7.458 0.418 RESID 60 (L): N 121.224 121.224 120.210 1.014 RESID 60 (L): HA 4.234 4.234 4.009 0.225 RESID 60 (L): C 178.636 178.636 178.758 -0.122 RESID 60 (L): CA 58.157 58.157 57.807 0.350 RESID 60 (L): CB 41.634 41.634 41.299 0.335 RESID 60 (L): H 7.893 7.893 7.559 0.334 RESID 61 (E): N 118.660 118.660 118.095 0.565 RESID 61 (E): HA 3.799 3.799 4.079 -0.280 RESID 61 (E): C 179.094 179.094 178.804 0.290 RESID 61 (E): CA 60.272 60.272 58.991 1.281 RESID 61 (E): CB 30.003 30.003 28.534 1.469 RESID 61 (E): H 8.644 8.644 7.813 0.831 RESID 62 (E): N 117.555 117.555 119.744 -2.189 RESID 62 (E): HA 3.996 3.996 4.010 -0.014 RESID 62 (E): C 178.940 178.940 179.035 -0.095 RESID 62 (E): CA 59.168 59.168 59.498 -0.330 RESID 62 (E): CB 29.547 29.547 29.356 0.191 RESID 62 (E): H 7.995 7.995 7.534 0.461 RESID 63 (E): N 119.097 119.097 118.223 0.874 RESID 63 (E): HA 4.029 4.029 4.139 -0.110 RESID 63 (E): C 179.890 179.890 179.093 0.797 RESID 63 (E): CA 59.341 59.341 58.647 0.694 RESID 63 (E): CB 29.667 29.667 28.983 0.684 RESID 63 (E): H 7.983 7.983 7.751 0.232 RESID 64 (I): N 118.247 118.247 118.055 0.192 RESID 64 (I): HA 3.720 3.720 3.826 -0.106 RESID 64 (I): C 177.858 177.858 177.716 0.142 RESID 64 (I): CA 64.496 64.496 64.330 0.166 RESID 64 (I): CB 37.981 37.981 37.537 0.444 RESID 64 (I): H 8.261 8.261 7.298 0.963 RESID 65 (K): N 118.693 118.693 118.549 0.144 RESID 65 (K): HA 4.098 4.098 4.132 -0.034 RESID 65 (K): C 177.244 177.244 177.832 -0.588 RESID 65 (K): CA 58.653 58.653 58.750 -0.097 RESID 65 (K): CB 32.705 32.705 32.373 0.332 RESID 65 (K): H 7.661 7.661 7.516 0.145 RESID 66 (K): N 116.933 116.933 117.060 -0.127 RESID 66 (K): HA 4.338 4.338 4.052 0.286 RESID 66 (K): C 176.011 176.011 176.728 -0.717 RESID 66 (K): CA 56.459 56.459 58.336 -1.877 RESID 66 (K): CB 33.131 33.131 32.936 0.195 RESID 66 (K): H 7.261 7.261 7.681 -0.420 N HA C CA CB H RESID 3 (R): 5.698 -0.083 1.134 0.924 1.004 0.846 RESID 4 (V): -1.566 -0.035 -0.554 -0.460 0.156 0.535 RESID 5 (K): 1.885 0.180 0.319 -0.161 0.192 0.059 RESID 6 (A): -1.214 0.102 1.064 0.038 0.197 -0.122 RESID 7 (L): 1.248 0.131 -0.165 -0.243 0.828 -0.009 RESID 8 (E): 1.611 -0.189 0.917 0.636 0.724 0.602 RESID 9 (E): -0.954 -0.029 0.727 -0.004 -0.031 0.476 RESID 10 (K): 2.105 0.031 0.200 0.133 0.283 0.379 RESID 11 (V): -1.292 -0.088 0.580 1.525 0.559 0.751 RESID 12 (K): 3.283 0.258 0.639 0.027 -0.117 0.723 RESID 13 (A): -0.485 0.190 0.459 -0.173 -0.150 0.368 RESID 14 (L): -0.102 0.144 -0.267 -0.526 0.858 0.367 RESID 15 (E): 1.805 0.004 -0.249 1.026 0.620 0.555 RESID 16 (E): -1.314 -0.031 0.465 -0.129 0.340 0.100 RESID 17 (K): -0.349 0.020 0.340 -0.348 0.536 -0.057 RESID 18 (V): -1.732 -0.177 0.347 -0.052 0.212 0.998 RESID 19 (K): 1.039 -0.052 0.521 1.084 0.213 0.582 RESID 20 (A): 0.509 0.045 -0.951 -0.366 -0.010 -0.111 RESID 21 (L): 2.561 0.002 0.392 -0.463 0.635 0.093 RESID 22 (G): 2.776 ----- 1.066 0.014 ----- 0.701 RESID 23 (G): 1.601 ----- 1.124 -0.485 ----- 0.185 RESID 24 (G): -2.814 ----- 0.543 -0.790 ----- 0.594 RESID 25 (G): 1.449 ----- 0.279 0.917 ----- 0.237 RESID 26 (R): 2.752 -0.213 -0.086 -0.717 -0.373 0.465 RESID 27 (I): -0.145 -0.094 -0.689 0.254 0.369 -0.300 RESID 28 (E): 1.337 0.033 0.413 -0.091 -0.305 -0.038 RESID 29 (E): -0.511 -0.012 0.444 0.717 0.235 0.115 RESID 30 (L): -0.392 0.099 0.194 -0.059 -0.459 0.179 RESID 31 (K): 1.362 -0.223 0.133 1.273 0.422 0.786 RESID 32 (K): 0.482 0.106 0.534 0.117 0.083 0.227 RESID 33 (K): 1.224 0.086 0.255 0.181 -0.101 0.268 RESID 34 (Y): 2.247 -0.087 -1.307 -0.867 -0.208 1.126 RESID 35 (E): 1.509 -0.240 0.844 -0.647 0.134 0.274 RESID 36 (E): 0.188 -0.071 0.310 -0.062 0.108 0.425 RESID 37 (L): 1.687 -0.012 -0.945 -0.172 0.275 0.789 RESID 38 (K): 0.529 -0.287 -0.361 0.381 -0.040 0.602 RESID 39 (K): -0.838 0.075 -0.343 -0.419 -0.084 -0.237 RESID 40 (K): -1.256 -0.001 0.653 -0.290 -0.010 0.449 RESID 41 (I): 0.047 -0.109 0.558 0.200 0.017 0.681 RESID 42 (E): 2.180 -0.010 1.416 0.279 -0.517 0.175 RESID 43 (E): -0.029 0.098 0.383 0.026 -0.348 0.183 RESID 44 (L): -0.844 0.105 0.632 0.891 0.618 -0.032 RESID 45 (G): -2.844 ----- 1.143 0.661 ----- -0.148 RESID 46 (G): 1.359 ----- 1.331 0.593 ----- 0.529 RESID 47 (G): -1.030 ----- 0.150 -0.428 ----- 0.090 RESID 48 (G): 1.087 ----- 0.078 0.295 ----- 0.005 RESID 49 (E): 0.848 -0.073 -0.781 -0.607 -0.343 0.241 RESID 50 (V): 4.400 0.137 -0.537 -0.564 1.276 0.381 RESID 51 (K): 1.496 -0.169 0.075 0.586 0.355 -0.117 RESID 52 (K): -2.554 0.111 0.329 -0.466 -0.144 -0.018 RESID 53 (V): -0.061 -0.228 -0.249 1.153 0.085 0.200 RESID 54 (E): 0.832 -0.107 0.783 0.408 0.620 0.924 RESID 55 (E): -0.764 0.062 0.398 -0.035 -0.432 0.237 RESID 56 (E): 1.351 0.072 1.034 0.861 0.849 0.276 RESID 57 (V): 0.450 0.082 -0.296 1.373 0.001 1.155 RESID 58 (K): 2.084 0.220 0.277 0.245 0.257 0.243 RESID 59 (K): -0.524 0.069 0.807 0.308 0.277 0.418 RESID 60 (L): 1.014 0.225 -0.122 0.350 0.335 0.334 RESID 61 (E): 0.565 -0.280 0.290 1.281 1.469 0.831 RESID 62 (E): -2.189 -0.014 -0.095 -0.330 0.191 0.461 RESID 63 (E): 0.874 -0.110 0.797 0.694 0.684 0.232 RESID 64 (I): 0.192 -0.106 0.142 0.166 0.444 0.963 RESID 65 (K): 0.144 -0.034 -0.588 -0.097 0.332 0.145 RESID 66 (K): -0.127 0.286 -0.717 -1.877 0.195 -0.420 DATA CS_STAT_INFO N RMS: 1.705 ppm Count: 64 Average Difference: -0.529 +/- 1.633 ppm DATA CS_STAT_INFO HA RMS: 0.143 ppm Count: 73 Average Difference: -0.018 +/- 0.143 ppm DATA CS_STAT_INFO C RMS: 0.644 ppm Count: 64 Average Difference: -0.253 +/- 0.597 ppm DATA CS_STAT_INFO CA RMS: 0.673 ppm Count: 65 Average Difference: -0.091 +/- 0.672 ppm DATA CS_STAT_INFO CB RMS: 0.481 ppm Count: 56 Average Difference: -0.238 +/- 0.422 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 64 Average Difference: -0.343 +/- 0.354 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.560 4.560 4.009 0.551 RESID 2 (S): CA 58.366 58.366 60.720 -2.354 RESID 3 (R): N 125.213 125.213 121.534 3.679 RESID 3 (R): HA 4.266 4.266 4.225 0.041 RESID 3 (R): C 178.381 178.381 178.039 0.342 RESID 3 (R): CA 58.396 58.396 58.775 -0.379 RESID 3 (R): CB 30.655 30.655 30.032 0.623 RESID 3 (R): H 8.874 8.874 8.454 0.420 RESID 4 (V): N 119.320 119.320 120.063 -0.743 RESID 4 (V): HA 3.798 3.798 3.749 0.049 RESID 4 (V): C 177.004 177.004 177.842 -0.838 RESID 4 (V): CA 65.515 65.515 66.501 -0.986 RESID 4 (V): CB 31.803 31.803 31.527 0.276 RESID 4 (V): H 8.112 8.112 7.585 0.527 RESID 5 (K): N 122.279 122.279 120.391 1.888 RESID 5 (K): HA 4.162 4.162 4.063 0.099 RESID 5 (K): C 178.547 178.547 178.125 0.422 RESID 5 (K): CA 58.758 58.758 58.792 -0.034 RESID 5 (K): CB 32.010 32.010 31.693 0.317 RESID 5 (K): H 7.847 7.847 8.209 -0.362 RESID 6 (A): N 120.295 120.295 121.648 -1.353 RESID 6 (A): HA 4.211 4.211 4.085 0.126 RESID 6 (A): C 180.834 180.834 179.446 1.388 RESID 6 (A): CA 54.903 54.903 54.969 -0.066 RESID 6 (A): CB 18.132 18.132 18.184 -0.052 RESID 6 (A): H 7.975 7.975 7.672 0.303 RESID 7 (L): N 119.570 119.570 118.261 1.309 RESID 7 (L): HA 4.172 4.172 4.070 0.102 RESID 7 (L): C 178.431 178.431 178.522 -0.091 RESID 7 (L): CA 57.679 57.679 57.917 -0.238 RESID 7 (L): CB 42.035 42.035 41.088 0.947 RESID 7 (L): H 7.650 7.650 7.665 -0.015 RESID 8 (E): N 119.934 119.934 118.648 1.286 RESID 8 (E): HA 3.859 3.859 4.038 -0.179 RESID 8 (E): C 179.534 179.534 178.432 1.102 RESID 8 (E): CA 60.037 60.037 59.177 0.860 RESID 8 (E): CB 29.467 29.467 28.905 0.562 RESID 8 (E): H 8.411 8.411 7.891 0.520 RESID 9 (E): N 118.234 118.234 119.601 -1.367 RESID 9 (E): HA 4.060 4.060 4.020 0.040 RESID 9 (E): C 179.596 179.596 179.004 0.592 RESID 9 (E): CA 59.330 59.330 59.190 0.140 RESID 9 (E): CB 29.418 29.418 29.237 0.181 RESID 9 (E): H 8.206 8.206 7.768 0.438 RESID 10 (K): N 121.042 121.042 119.226 1.816 RESID 10 (K): HA 4.183 4.183 4.109 0.074 RESID 10 (K): C 179.380 179.380 178.946 0.434 RESID 10 (K): CA 59.325 59.325 58.902 0.423 RESID 10 (K): CB 32.409 32.409 32.208 0.202 RESID 10 (K): H 7.931 7.931 7.561 0.370 RESID 11 (V): N 118.662 118.662 120.666 -2.004 RESID 11 (V): HA 3.814 3.814 3.826 -0.012 RESID 11 (V): C 178.845 178.845 178.306 0.539 RESID 11 (V): CA 66.988 66.988 66.872 0.116 RESID 11 (V): CB 31.654 31.654 31.721 -0.067 RESID 11 (V): H 8.371 8.371 7.597 0.774 RESID 12 (K): N 123.188 123.188 119.260 3.928 RESID 12 (K): HA 4.226 4.226 3.851 0.375 RESID 12 (K): C 179.098 179.098 178.304 0.794 RESID 12 (K): CA 59.483 59.483 59.725 -0.242 RESID 12 (K): CB 32.206 32.206 32.180 0.026 RESID 12 (K): H 8.276 8.276 7.552 0.724 RESID 13 (A): N 121.169 121.169 121.763 -0.594 RESID 13 (A): HA 4.258 4.258 4.044 0.214 RESID 13 (A): C 180.169 180.169 179.418 0.751 RESID 13 (A): CA 54.636 54.636 54.889 -0.253 RESID 13 (A): CB 18.107 18.107 18.417 -0.310 RESID 13 (A): H 7.829 7.829 7.418 0.411 RESID 14 (L): N 118.104 118.104 118.326 -0.222 RESID 14 (L): HA 4.156 4.156 4.010 0.146 RESID 14 (L): C 177.614 177.614 177.851 -0.237 RESID 14 (L): CA 56.605 56.605 57.148 -0.543 RESID 14 (L): CB 42.795 42.795 41.907 0.888 RESID 14 (L): H 7.781 7.781 7.404 0.377 RESID 15 (E): N 120.632 120.632 118.918 1.714 RESID 15 (E): HA 3.367 3.367 3.367 -0.000 RESID 15 (E): C 178.243 178.243 178.702 -0.459 RESID 15 (E): CA 60.586 60.586 59.559 1.027 RESID 15 (E): CB 29.829 29.829 28.971 0.858 RESID 15 (E): H 7.873 7.873 7.277 0.596 RESID 16 (E): N 115.775 115.775 117.248 -1.473 RESID 16 (E): HA 3.959 3.959 4.001 -0.042 RESID 16 (E): C 179.006 179.006 178.684 0.322 RESID 16 (E): CA 59.092 59.092 58.885 0.207 RESID 16 (E): CB 29.353 29.353 29.439 -0.086 RESID 16 (E): H 7.926 7.926 7.667 0.259 RESID 17 (K): N 118.801 118.801 119.313 -0.512 RESID 17 (K): HA 4.094 4.094 4.094 0.000 RESID 17 (K): C 178.853 178.853 178.751 0.102 RESID 17 (K): CA 58.471 58.471 58.962 -0.491 RESID 17 (K): CB 32.362 32.362 31.908 0.454 RESID 17 (K): H 7.518 7.518 7.347 0.171 RESID 18 (V): N 118.034 118.034 119.773 -1.739 RESID 18 (V): HA 3.512 3.512 3.712 -0.200 RESID 18 (V): C 178.362 178.362 177.760 0.602 RESID 18 (V): CA 66.019 66.019 65.965 0.054 RESID 18 (V): CB 31.649 31.649 31.434 0.215 RESID 18 (V): H 8.048 8.048 7.513 0.535 RESID 19 (K): N 118.427 118.427 117.603 0.824 RESID 19 (K): HA 4.010 4.010 4.194 -0.184 RESID 19 (K): C 177.706 177.706 178.569 -0.863 RESID 19 (K): CA 58.985 58.985 58.207 0.778 RESID 19 (K): CB 32.424 32.424 31.465 0.959 RESID 19 (K): H 8.008 8.008 7.427 0.581 RESID 20 (A): N 119.177 119.177 121.341 -2.164 RESID 20 (A): HA 4.316 4.316 4.339 -0.023 RESID 20 (A): C 178.269 178.269 178.980 -0.711 RESID 20 (A): CA 52.631 52.631 54.022 -1.391 RESID 20 (A): CB 19.133 19.133 18.573 0.560 RESID 20 (A): H 7.259 7.259 7.554 -0.295 RESID 21 (L): N 118.596 118.596 114.559 4.037 RESID 21 (L): HA 4.261 4.261 4.233 0.028 RESID 21 (L): C 177.732 177.732 176.974 0.758 RESID 21 (L): CA 55.657 55.657 55.600 0.057 RESID 21 (L): CB 43.133 43.133 42.209 0.924 RESID 21 (L): H 7.373 7.373 7.341 0.032 RESID 22 (G): N 107.926 107.926 104.791 3.135 RESID 22 (G): C 173.362 173.362 172.340 1.022 RESID 22 (G): CA 45.197 45.197 44.252 0.945 RESID 22 (G): H 8.144 8.144 7.144 1.000 RESID 23 (G): N 108.242 108.242 105.324 2.918 RESID 23 (G): C 174.110 174.110 172.820 1.290 RESID 23 (G): CA 44.684 44.684 44.943 -0.259 RESID 23 (G): H 8.157 8.157 8.102 0.055 RESID 24 (G): N 106.969 106.969 109.005 -2.036 RESID 24 (G): C 175.172 175.172 174.499 0.673 RESID 24 (G): CA 44.439 44.439 45.087 -0.648 RESID 24 (G): H 8.466 8.466 8.320 0.146 RESID 25 (G): N 108.946 108.946 110.880 -1.934 RESID 25 (G): C 176.321 176.321 174.506 1.815 RESID 25 (G): CA 47.099 47.099 45.285 1.814 RESID 25 (G): H 8.618 8.618 7.830 0.788 RESID 26 (R): N 123.559 123.559 122.728 0.831 RESID 26 (R): HA 4.279 4.279 4.367 -0.088 RESID 26 (R): C 178.076 178.076 178.428 -0.352 RESID 26 (R): CA 57.915 57.915 58.953 -1.038 RESID 26 (R): CB 29.910 29.910 30.119 -0.209 RESID 26 (R): H 8.789 8.789 8.588 0.201 RESID 27 (I): N 118.726 118.726 118.791 -0.065 RESID 27 (I): HA 3.786 3.786 3.802 -0.016 RESID 27 (I): C 177.639 177.639 178.006 -0.367 RESID 27 (I): CA 63.624 63.624 64.945 -1.321 RESID 27 (I): CB 36.955 36.955 37.269 -0.313 RESID 27 (I): H 7.762 7.762 8.038 -0.276 RESID 28 (E): N 119.843 119.843 119.242 0.601 RESID 28 (E): HA 4.013 4.013 3.945 0.068 RESID 28 (E): C 179.447 179.447 179.014 0.433 RESID 28 (E): CA 59.583 59.583 60.140 -0.557 RESID 28 (E): CB 29.060 29.060 29.263 -0.203 RESID 28 (E): H 7.867 7.867 8.497 -0.630 RESID 29 (E): N 118.447 118.447 118.879 -0.432 RESID 29 (E): HA 4.087 4.087 4.053 0.034 RESID 29 (E): C 179.310 179.310 178.976 0.334 RESID 29 (E): CA 59.280 59.280 58.816 0.464 RESID 29 (E): CB 29.336 29.336 29.228 0.108 RESID 29 (E): H 7.755 7.755 8.044 -0.289 RESID 30 (L): N 121.135 121.135 121.528 -0.393 RESID 30 (L): HA 4.096 4.096 3.996 0.100 RESID 30 (L): C 178.928 178.928 178.749 0.179 RESID 30 (L): CA 58.105 58.105 58.156 -0.051 RESID 30 (L): CB 41.680 41.680 42.093 -0.413 RESID 30 (L): H 7.785 7.785 7.619 0.166 RESID 31 (K): N 119.130 119.130 117.773 1.357 RESID 31 (K): HA 3.870 3.870 4.104 -0.234 RESID 31 (K): C 179.104 179.104 178.995 0.109 RESID 31 (K): CA 60.716 60.716 59.389 1.327 RESID 31 (K): CB 32.256 32.256 31.834 0.422 RESID 31 (K): H 8.413 8.413 7.638 0.775 RESID 32 (K): N 119.200 119.200 119.717 -0.517 RESID 32 (K): HA 4.102 4.102 3.994 0.108 RESID 32 (K): C 179.420 179.420 179.009 0.411 RESID 32 (K): CA 59.457 59.457 59.518 -0.061 RESID 32 (K): CB 32.266 32.266 32.168 0.098 RESID 32 (K): H 7.826 7.826 7.542 0.284 RESID 33 (K): N 120.322 120.322 119.283 1.039 RESID 33 (K): HA 4.163 4.163 4.060 0.103 RESID 33 (K): C 179.174 179.174 178.767 0.407 RESID 33 (K): CA 58.748 58.748 58.989 -0.241 RESID 33 (K): CB 31.739 31.739 32.320 -0.581 RESID 33 (K): H 8.003 8.003 7.472 0.531 RESID 34 (Y): N 120.223 120.223 119.725 0.498 RESID 34 (Y): HA 4.056 4.056 4.100 -0.044 RESID 34 (Y): C 176.356 176.356 178.086 -1.730 RESID 34 (Y): CA 61.055 61.055 61.511 -0.456 RESID 34 (Y): CB 38.027 38.027 38.315 -0.288 RESID 34 (Y): H 8.614 8.614 7.569 1.045 RESID 35 (E): N 118.813 118.813 117.367 1.446 RESID 35 (E): HA 3.725 3.725 3.950 -0.225 RESID 35 (E): C 179.787 179.787 178.979 0.808 RESID 35 (E): CA 59.439 59.439 59.880 -0.442 RESID 35 (E): CB 29.128 29.128 28.996 0.132 RESID 35 (E): H 8.103 8.103 7.945 0.158 RESID 36 (E): N 119.670 119.670 119.578 0.092 RESID 36 (E): HA 4.014 4.014 4.091 -0.077 RESID 36 (E): C 179.295 179.295 179.108 0.187 RESID 36 (E): CA 59.263 59.263 59.424 -0.161 RESID 36 (E): CB 29.569 29.569 29.332 0.237 RESID 36 (E): H 8.028 8.028 7.720 0.308 RESID 37 (L): N 121.416 121.416 119.150 2.266 RESID 37 (L): HA 4.019 4.019 3.951 0.068 RESID 37 (L): C 178.277 178.277 178.806 -0.529 RESID 37 (L): CA 57.840 57.840 58.162 -0.322 RESID 37 (L): CB 41.629 41.629 41.402 0.227 RESID 37 (L): H 8.176 8.176 7.452 0.724 RESID 38 (K): N 118.998 118.998 118.176 0.822 RESID 38 (K): HA 3.660 3.660 3.957 -0.297 RESID 38 (K): C 178.923 178.923 179.240 -0.317 RESID 38 (K): CA 60.400 60.400 59.748 0.652 RESID 38 (K): CB 32.062 32.062 32.077 -0.015 RESID 38 (K): H 8.260 8.260 7.637 0.623 RESID 39 (K): N 118.070 118.070 118.440 -0.370 RESID 39 (K): HA 4.080 4.080 4.075 0.005 RESID 39 (K): C 178.687 178.687 179.031 -0.344 RESID 39 (K): CA 58.936 58.936 59.142 -0.206 RESID 39 (K): CB 32.149 32.149 32.118 0.030 RESID 39 (K): H 7.380 7.380 7.563 -0.183 RESID 40 (K): N 118.894 118.894 120.093 -1.199 RESID 40 (K): HA 4.059 4.059 4.082 -0.023 RESID 40 (K): C 179.758 179.758 179.193 0.565 RESID 40 (K): CA 59.062 59.062 59.325 -0.263 RESID 40 (K): CB 32.388 32.388 32.423 -0.035 RESID 40 (K): H 7.919 7.919 7.445 0.474 RESID 41 (I): N 118.270 118.270 118.862 -0.592 RESID 41 (I): HA 3.697 3.697 3.752 -0.055 RESID 41 (I): C 178.211 178.211 177.121 1.090 RESID 41 (I): CA 64.714 64.714 64.697 0.017 RESID 41 (I): CB 37.839 37.839 37.698 0.141 RESID 41 (I): H 8.199 8.199 7.478 0.721 RESID 42 (E): N 120.117 120.117 117.278 2.839 RESID 42 (E): HA 4.091 4.091 4.074 0.017 RESID 42 (E): C 178.736 178.736 177.469 1.267 RESID 42 (E): CA 58.880 58.880 58.626 0.254 RESID 42 (E): CB 29.391 29.391 29.979 -0.588 RESID 42 (E): H 7.738 7.738 7.616 0.122 RESID 43 (E): N 117.194 117.194 117.039 0.155 RESID 43 (E): HA 4.299 4.299 4.199 0.100 RESID 43 (E): C 177.658 177.658 177.394 0.264 RESID 43 (E): CA 56.793 56.793 56.743 0.050 RESID 43 (E): CB 29.933 29.933 30.220 -0.287 RESID 43 (E): H 7.698 7.698 7.480 0.218 RESID 44 (L): N 120.812 120.812 121.625 -0.813 RESID 44 (L): HA 4.239 4.239 4.061 0.178 RESID 44 (L): C 178.682 178.682 177.354 1.328 RESID 44 (L): CA 56.496 56.496 56.018 0.478 RESID 44 (L): CB 42.647 42.647 41.553 1.094 RESID 44 (L): H 7.593 7.593 7.535 0.058 RESID 45 (G): N 108.681 108.681 112.858 -4.177 RESID 45 (G): C 174.957 174.957 174.579 0.378 RESID 45 (G): CA 46.086 46.086 45.213 0.873 RESID 45 (G): H 8.234 8.234 8.161 0.073 RESID 46 (G): N 108.057 108.057 110.121 -2.064 RESID 46 (G): C 174.777 174.777 173.862 0.915 RESID 46 (G): CA 45.364 45.364 44.290 1.074 RESID 46 (G): H 8.182 8.182 8.174 0.008 RESID 47 (G): N 108.494 108.494 104.542 3.952 RESID 47 (G): C 174.572 174.572 173.896 0.676 RESID 47 (G): CA 45.155 45.155 44.799 0.356 RESID 47 (G): H 8.087 8.087 7.983 0.104 RESID 48 (G): N 108.285 108.285 110.957 -2.672 RESID 48 (G): C 174.495 174.495 174.915 -0.420 RESID 48 (G): CA 45.454 45.454 45.350 0.104 RESID 48 (G): H 8.323 8.323 8.447 -0.124 RESID 49 (E): N 121.070 121.070 120.961 0.109 RESID 49 (E): HA 4.417 4.417 4.456 -0.039 RESID 49 (E): C 177.226 177.226 178.082 -0.856 RESID 49 (E): CA 56.571 56.571 56.926 -0.355 RESID 49 (E): CB 29.666 29.666 29.752 -0.086 RESID 49 (E): H 8.483 8.483 8.491 -0.008 RESID 50 (V): N 121.794 121.794 116.829 4.965 RESID 50 (V): HA 3.781 3.781 3.768 0.013 RESID 50 (V): C 176.860 176.860 177.597 -0.737 RESID 50 (V): CA 65.080 65.080 65.749 -0.669 RESID 50 (V): CB 32.253 32.253 31.143 1.110 RESID 50 (V): H 8.068 8.068 8.274 -0.206 RESID 51 (K): N 120.593 120.593 118.448 2.145 RESID 51 (K): HA 4.207 4.207 4.184 0.024 RESID 51 (K): C 178.667 178.667 179.050 -0.383 RESID 51 (K): CA 59.335 59.335 58.546 0.789 RESID 51 (K): CB 32.258 32.258 31.539 0.719 RESID 51 (K): H 8.253 8.253 8.217 0.036 RESID 52 (K): N 117.572 117.572 119.496 -1.924 RESID 52 (K): HA 4.168 4.168 4.096 0.072 RESID 52 (K): C 179.248 179.248 179.084 0.164 RESID 52 (K): CA 59.014 59.014 58.751 0.264 RESID 52 (K): CB 32.180 32.180 31.982 0.198 RESID 52 (K): H 7.629 7.629 7.555 0.074 RESID 53 (V): N 119.059 119.059 118.995 0.064 RESID 53 (V): HA 3.792 3.792 3.727 0.065 RESID 53 (V): C 177.987 177.987 177.976 0.011 RESID 53 (V): CA 66.031 66.031 65.488 0.543 RESID 53 (V): CB 31.371 31.371 31.114 0.257 RESID 53 (V): H 7.638 7.638 7.671 -0.033 RESID 54 (E): N 120.388 120.388 119.720 0.668 RESID 54 (E): HA 3.844 3.844 3.921 -0.077 RESID 54 (E): C 179.624 179.624 179.074 0.550 RESID 54 (E): CA 60.241 60.241 59.963 0.278 RESID 54 (E): CB 29.818 29.818 29.357 0.462 RESID 54 (E): H 8.603 8.603 7.651 0.952 RESID 55 (E): N 118.533 118.533 118.627 -0.094 RESID 55 (E): HA 4.089 4.089 4.063 0.026 RESID 55 (E): C 179.158 179.158 179.045 0.113 RESID 55 (E): CA 59.334 59.334 59.204 0.130 RESID 55 (E): CB 29.337 29.337 29.407 -0.070 RESID 55 (E): H 7.904 7.904 7.610 0.294 RESID 56 (E): N 120.258 120.258 119.424 0.834 RESID 56 (E): HA 4.100 4.100 4.039 0.061 RESID 56 (E): C 179.867 179.867 179.276 0.591 RESID 56 (E): CA 59.663 59.663 59.170 0.493 RESID 56 (E): CB 30.050 30.050 29.493 0.557 RESID 56 (E): H 7.902 7.902 7.471 0.431 RESID 57 (V): N 121.168 121.168 120.105 1.063 RESID 57 (V): HA 3.568 3.568 3.530 0.038 RESID 57 (V): C 176.994 176.994 177.115 -0.121 RESID 57 (V): CA 66.896 66.896 65.129 1.767 RESID 57 (V): CB 31.527 31.527 31.837 -0.310 RESID 57 (V): H 8.613 8.613 7.525 1.088 RESID 58 (K): N 120.234 120.234 118.986 1.248 RESID 58 (K): HA 4.202 4.202 3.899 0.303 RESID 58 (K): C 179.131 179.131 178.734 0.397 RESID 58 (K): CA 59.587 59.587 59.466 0.121 RESID 58 (K): CB 32.291 32.291 32.135 0.156 RESID 58 (K): H 7.810 7.810 7.473 0.337 RESID 59 (K): N 118.301 118.301 117.565 0.736 RESID 59 (K): HA 4.093 4.093 4.069 0.024 RESID 59 (K): C 179.281 179.281 178.323 0.958 RESID 59 (K): CA 59.428 59.428 59.172 0.256 RESID 59 (K): CB 32.379 32.379 31.727 0.653 RESID 59 (K): H 7.876 7.876 7.476 0.400 RESID 60 (L): N 121.224 121.224 121.372 -0.148 RESID 60 (L): HA 4.234 4.234 4.021 0.213 RESID 60 (L): C 178.636 178.636 178.865 -0.229 RESID 60 (L): CA 58.157 58.157 57.819 0.338 RESID 60 (L): CB 41.634 41.634 41.274 0.360 RESID 60 (L): H 7.893 7.893 7.612 0.281 RESID 61 (E): N 118.660 118.660 118.177 0.483 RESID 61 (E): HA 3.799 3.799 4.082 -0.283 RESID 61 (E): C 179.094 179.094 178.778 0.316 RESID 61 (E): CA 60.272 60.272 59.025 1.247 RESID 61 (E): CB 30.003 30.003 28.549 1.454 RESID 61 (E): H 8.644 8.644 7.815 0.829 RESID 62 (E): N 117.555 117.555 119.794 -2.239 RESID 62 (E): HA 3.996 3.996 4.005 -0.009 RESID 62 (E): C 178.940 178.940 179.036 -0.096 RESID 62 (E): CA 59.168 59.168 59.452 -0.284 RESID 62 (E): CB 29.547 29.547 29.289 0.258 RESID 62 (E): H 7.995 7.995 7.540 0.455 RESID 63 (E): N 119.097 119.097 118.327 0.770 RESID 63 (E): HA 4.029 4.029 4.142 -0.113 RESID 63 (E): C 179.890 179.890 179.043 0.847 RESID 63 (E): CA 59.341 59.341 58.997 0.344 RESID 63 (E): CB 29.667 29.667 29.217 0.450 RESID 63 (E): H 7.983 7.983 7.728 0.255 RESID 64 (I): N 118.247 118.247 119.272 -1.025 RESID 64 (I): HA 3.720 3.720 3.837 -0.117 RESID 64 (I): C 177.858 177.858 177.838 0.020 RESID 64 (I): CA 64.496 64.496 64.210 0.286 RESID 64 (I): CB 37.981 37.981 37.494 0.487 RESID 64 (I): H 8.261 8.261 7.203 1.058 RESID 65 (K): N 118.693 118.693 119.638 -0.945 RESID 65 (K): HA 4.098 4.098 4.181 -0.083 RESID 65 (K): C 177.244 177.244 178.113 -0.869 RESID 65 (K): CA 58.653 58.653 57.984 0.668 RESID 65 (K): CB 32.705 32.705 32.356 0.349 RESID 65 (K): H 7.661 7.661 7.570 0.091 RESID 66 (K): N 116.933 116.933 117.302 -0.369 RESID 66 (K): HA 4.338 4.338 4.091 0.247 RESID 66 (K): C 176.011 176.011 177.408 -1.397 RESID 66 (K): CA 56.459 56.459 58.139 -1.680 RESID 66 (K): CB 33.131 33.131 33.015 0.116 RESID 66 (K): H 7.261 7.261 7.559 -0.298 N HA C CA CB H RESID 3 (R): 3.679 0.041 0.342 -0.379 0.623 0.420 RESID 4 (V): -0.743 0.049 -0.838 -0.986 0.276 0.527 RESID 5 (K): 1.888 0.099 0.422 -0.034 0.317 -0.362 RESID 6 (A): -1.353 0.126 1.388 -0.066 -0.052 0.303 RESID 7 (L): 1.309 0.102 -0.091 -0.238 0.947 -0.015 RESID 8 (E): 1.286 -0.179 1.102 0.860 0.562 0.520 RESID 9 (E): -1.367 0.040 0.592 0.140 0.181 0.438 RESID 10 (K): 1.816 0.074 0.434 0.423 0.202 0.370 RESID 11 (V): -2.004 -0.012 0.539 0.116 -0.067 0.774 RESID 12 (K): 3.928 0.375 0.794 -0.242 0.026 0.724 RESID 13 (A): -0.594 0.214 0.751 -0.253 -0.310 0.411 RESID 14 (L): -0.222 0.146 -0.237 -0.543 0.888 0.377 RESID 15 (E): 1.714 -0.000 -0.459 1.027 0.858 0.596 RESID 16 (E): -1.473 -0.042 0.322 0.207 -0.086 0.259 RESID 17 (K): -0.512 0.000 0.102 -0.491 0.454 0.171 RESID 18 (V): -1.739 -0.200 0.602 0.054 0.215 0.535 RESID 19 (K): 0.824 -0.184 -0.863 0.778 0.959 0.581 RESID 20 (A): -2.164 -0.023 -0.711 -1.391 0.560 -0.295 RESID 21 (L): 4.037 0.028 0.758 0.057 0.924 0.032 RESID 22 (G): 3.135 ----- 1.022 0.945 ----- 1.000 RESID 23 (G): 2.918 ----- 1.290 -0.259 ----- 0.055 RESID 24 (G): -2.036 ----- 0.673 -0.648 ----- 0.146 RESID 25 (G): -1.934 ----- 1.815 1.814 ----- 0.788 RESID 26 (R): 0.831 -0.088 -0.352 -1.038 -0.209 0.201 RESID 27 (I): -0.065 -0.016 -0.367 -1.321 -0.313 -0.276 RESID 28 (E): 0.601 0.068 0.433 -0.557 -0.203 -0.630 RESID 29 (E): -0.432 0.034 0.334 0.464 0.108 -0.289 RESID 30 (L): -0.393 0.100 0.179 -0.051 -0.413 0.166 RESID 31 (K): 1.357 -0.234 0.109 1.327 0.422 0.775 RESID 32 (K): -0.517 0.108 0.411 -0.061 0.098 0.284 RESID 33 (K): 1.039 0.103 0.407 -0.241 -0.581 0.531 RESID 34 (Y): 0.498 -0.044 -1.730 -0.456 -0.288 1.045 RESID 35 (E): 1.446 -0.225 0.808 -0.442 0.132 0.158 RESID 36 (E): 0.092 -0.077 0.187 -0.161 0.237 0.308 RESID 37 (L): 2.266 0.068 -0.529 -0.322 0.227 0.724 RESID 38 (K): 0.822 -0.297 -0.317 0.652 -0.015 0.623 RESID 39 (K): -0.370 0.005 -0.344 -0.206 0.030 -0.183 RESID 40 (K): -1.199 -0.023 0.565 -0.263 -0.035 0.474 RESID 41 (I): -0.592 -0.055 1.090 0.017 0.141 0.721 RESID 42 (E): 2.839 0.017 1.267 0.254 -0.588 0.122 RESID 43 (E): 0.155 0.100 0.264 0.050 -0.287 0.218 RESID 44 (L): -0.813 0.178 1.328 0.478 1.094 0.058 RESID 45 (G): -4.177 ----- 0.378 0.873 ----- 0.073 RESID 46 (G): -2.064 ----- 0.915 1.074 ----- 0.008 RESID 47 (G): 3.952 ----- 0.676 0.356 ----- 0.104 RESID 48 (G): -2.672 ----- -0.420 0.104 ----- -0.124 RESID 49 (E): 0.109 -0.039 -0.856 -0.355 -0.086 -0.008 RESID 50 (V): 4.965 0.013 -0.737 -0.669 1.110 -0.206 RESID 51 (K): 2.145 0.024 -0.383 0.789 0.719 0.036 RESID 52 (K): -1.924 0.072 0.164 0.264 0.198 0.074 RESID 53 (V): 0.064 0.065 0.011 0.543 0.257 -0.033 RESID 54 (E): 0.668 -0.077 0.550 0.278 0.462 0.952 RESID 55 (E): -0.094 0.026 0.113 0.130 -0.070 0.294 RESID 56 (E): 0.834 0.061 0.591 0.493 0.557 0.431 RESID 57 (V): 1.063 0.038 -0.121 1.767 -0.310 1.088 RESID 58 (K): 1.248 0.303 0.397 0.121 0.156 0.337 RESID 59 (K): 0.736 0.024 0.958 0.256 0.653 0.400 RESID 60 (L): -0.148 0.213 -0.229 0.338 0.360 0.281 RESID 61 (E): 0.483 -0.283 0.316 1.247 1.454 0.829 RESID 62 (E): -2.239 -0.009 -0.096 -0.284 0.258 0.455 RESID 63 (E): 0.770 -0.113 0.847 0.344 0.450 0.255 RESID 64 (I): -1.025 -0.117 0.020 0.286 0.487 1.058 RESID 65 (K): -0.945 -0.083 -0.869 0.668 0.349 0.091 RESID 66 (K): -0.369 0.247 -1.397 -1.680 0.116 -0.298 DATA CS_STAT_INFO N RMS: 1.843 ppm Count: 64 Average Difference: -0.302 +/- 1.832 ppm DATA CS_STAT_INFO HA RMS: 0.167 ppm Count: 73 Average Difference: -0.046 +/- 0.162 ppm DATA CS_STAT_INFO C RMS: 0.725 ppm Count: 64 Average Difference: -0.224 +/- 0.695 ppm DATA CS_STAT_INFO CA RMS: 0.740 ppm Count: 65 Average Difference: -0.055 +/- 0.743 ppm DATA CS_STAT_INFO CB RMS: 0.507 ppm Count: 56 Average Difference: -0.253 +/- 0.443 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 64 Average Difference: -0.304 +/- 0.380 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.560 4.560 4.119 0.441 RESID 2 (S): CA 58.366 58.366 60.757 -2.391 RESID 3 (R): N 125.213 125.213 120.518 4.695 RESID 3 (R): HA 4.266 4.266 4.176 0.090 RESID 3 (R): C 178.381 178.381 178.263 0.118 RESID 3 (R): CA 58.396 58.396 58.867 -0.471 RESID 3 (R): CB 30.655 30.655 29.932 0.723 RESID 3 (R): H 8.874 8.874 8.444 0.430 RESID 4 (V): N 119.320 119.320 119.028 0.292 RESID 4 (V): HA 3.798 3.798 3.743 0.055 RESID 4 (V): C 177.004 177.004 177.766 -0.762 RESID 4 (V): CA 65.515 65.515 65.924 -0.409 RESID 4 (V): CB 31.803 31.803 31.540 0.263 RESID 4 (V): H 8.112 8.112 7.610 0.502 RESID 5 (K): N 122.279 122.279 120.811 1.468 RESID 5 (K): HA 4.162 4.162 4.071 0.091 RESID 5 (K): C 178.547 178.547 178.150 0.397 RESID 5 (K): CA 58.758 58.758 58.769 -0.011 RESID 5 (K): CB 32.010 32.010 31.703 0.306 RESID 5 (K): H 7.847 7.847 8.191 -0.344 RESID 6 (A): N 120.295 120.295 121.850 -1.555 RESID 6 (A): HA 4.211 4.211 4.035 0.176 RESID 6 (A): C 180.834 180.834 179.173 1.661 RESID 6 (A): CA 54.903 54.903 55.288 -0.385 RESID 6 (A): CB 18.132 18.132 18.081 0.051 RESID 6 (A): H 7.975 7.975 7.767 0.208 RESID 7 (L): N 119.570 119.570 118.242 1.328 RESID 7 (L): HA 4.172 4.172 4.073 0.099 RESID 7 (L): C 178.431 178.431 178.603 -0.172 RESID 7 (L): CA 57.679 57.679 57.944 -0.265 RESID 7 (L): CB 42.035 42.035 41.010 1.025 RESID 7 (L): H 7.650 7.650 7.591 0.059 RESID 8 (E): N 119.934 119.934 118.436 1.498 RESID 8 (E): HA 3.859 3.859 4.067 -0.208 RESID 8 (E): C 179.534 179.534 178.531 1.003 RESID 8 (E): CA 60.037 60.037 59.364 0.673 RESID 8 (E): CB 29.467 29.467 28.726 0.741 RESID 8 (E): H 8.411 8.411 7.828 0.583 RESID 9 (E): N 118.234 118.234 118.994 -0.760 RESID 9 (E): HA 4.060 4.060 4.089 -0.029 RESID 9 (E): C 179.596 179.596 178.963 0.633 RESID 9 (E): CA 59.330 59.330 59.109 0.221 RESID 9 (E): CB 29.418 29.418 29.200 0.218 RESID 9 (E): H 8.206 8.206 7.758 0.448 RESID 10 (K): N 121.042 121.042 119.277 1.765 RESID 10 (K): HA 4.183 4.183 4.127 0.056 RESID 10 (K): C 179.380 179.380 179.023 0.357 RESID 10 (K): CA 59.325 59.325 59.115 0.210 RESID 10 (K): CB 32.409 32.409 32.118 0.291 RESID 10 (K): H 7.931 7.931 7.558 0.373 RESID 11 (V): N 118.662 118.662 120.645 -1.983 RESID 11 (V): HA 3.814 3.814 3.801 0.013 RESID 11 (V): C 178.845 178.845 178.224 0.621 RESID 11 (V): CA 66.988 66.988 66.964 0.024 RESID 11 (V): CB 31.654 31.654 31.735 -0.081 RESID 11 (V): H 8.371 8.371 7.599 0.772 RESID 12 (K): N 123.188 123.188 119.607 3.581 RESID 12 (K): HA 4.226 4.226 3.947 0.279 RESID 12 (K): C 179.098 179.098 178.164 0.934 RESID 12 (K): CA 59.483 59.483 58.848 0.635 RESID 12 (K): CB 32.206 32.206 32.251 -0.045 RESID 12 (K): H 8.276 8.276 7.489 0.787 RESID 13 (A): N 121.169 121.169 121.740 -0.571 RESID 13 (A): HA 4.258 4.258 4.062 0.196 RESID 13 (A): C 180.169 180.169 179.765 0.404 RESID 13 (A): CA 54.636 54.636 54.810 -0.174 RESID 13 (A): CB 18.107 18.107 18.238 -0.131 RESID 13 (A): H 7.829 7.829 7.434 0.395 RESID 14 (L): N 118.104 118.104 118.110 -0.006 RESID 14 (L): HA 4.156 4.156 3.992 0.164 RESID 14 (L): C 177.614 177.614 177.963 -0.349 RESID 14 (L): CA 56.605 56.605 57.194 -0.589 RESID 14 (L): CB 42.795 42.795 41.972 0.823 RESID 14 (L): H 7.781 7.781 7.427 0.354 RESID 15 (E): N 120.632 120.632 118.987 1.645 RESID 15 (E): HA 3.367 3.367 3.419 -0.052 RESID 15 (E): C 178.243 178.243 178.638 -0.395 RESID 15 (E): CA 60.586 60.586 59.617 0.969 RESID 15 (E): CB 29.829 29.829 28.927 0.902 RESID 15 (E): H 7.873 7.873 7.268 0.605 RESID 16 (E): N 115.775 115.775 116.957 -1.182 RESID 16 (E): HA 3.959 3.959 4.015 -0.056 RESID 16 (E): C 179.006 179.006 178.703 0.303 RESID 16 (E): CA 59.092 59.092 59.104 -0.012 RESID 16 (E): CB 29.353 29.353 29.574 -0.221 RESID 16 (E): H 7.926 7.926 7.713 0.213 RESID 17 (K): N 118.801 118.801 119.401 -0.600 RESID 17 (K): HA 4.094 4.094 4.092 0.002 RESID 17 (K): C 178.853 178.853 178.799 0.054 RESID 17 (K): CA 58.471 58.471 58.857 -0.386 RESID 17 (K): CB 32.362 32.362 31.860 0.502 RESID 17 (K): H 7.518 7.518 7.512 0.006 RESID 18 (V): N 118.034 118.034 120.127 -2.093 RESID 18 (V): HA 3.512 3.512 3.647 -0.135 RESID 18 (V): C 178.362 178.362 177.637 0.725 RESID 18 (V): CA 66.019 66.019 66.271 -0.252 RESID 18 (V): CB 31.649 31.649 31.614 0.035 RESID 18 (V): H 8.048 8.048 7.433 0.615 RESID 19 (K): N 118.427 118.427 118.156 0.271 RESID 19 (K): HA 4.010 4.010 4.149 -0.139 RESID 19 (K): C 177.706 177.706 177.943 -0.237 RESID 19 (K): CA 58.985 58.985 58.502 0.483 RESID 19 (K): CB 32.424 32.424 31.757 0.667 RESID 19 (K): H 8.008 8.008 7.450 0.558 RESID 20 (A): N 119.177 119.177 120.689 -1.512 RESID 20 (A): HA 4.316 4.316 4.420 -0.104 RESID 20 (A): C 178.269 178.269 178.569 -0.300 RESID 20 (A): CA 52.631 52.631 53.202 -0.571 RESID 20 (A): CB 19.133 19.133 18.820 0.313 RESID 20 (A): H 7.259 7.259 7.601 -0.342 RESID 21 (L): N 118.596 118.596 115.706 2.890 RESID 21 (L): HA 4.261 4.261 4.202 0.059 RESID 21 (L): C 177.732 177.732 177.255 0.477 RESID 21 (L): CA 55.657 55.657 55.952 -0.295 RESID 21 (L): CB 43.133 43.133 42.214 0.919 RESID 21 (L): H 7.373 7.373 7.292 0.081 RESID 22 (G): N 107.926 107.926 104.668 3.258 RESID 22 (G): C 173.362 173.362 172.470 0.892 RESID 22 (G): CA 45.197 45.197 44.480 0.717 RESID 22 (G): H 8.144 8.144 7.307 0.837 RESID 23 (G): N 108.242 108.242 106.858 1.384 RESID 23 (G): C 174.110 174.110 173.066 1.044 RESID 23 (G): CA 44.684 44.684 44.887 -0.203 RESID 23 (G): H 8.157 8.157 7.989 0.168 RESID 24 (G): N 106.969 106.969 109.997 -3.028 RESID 24 (G): C 175.172 175.172 174.969 0.203 RESID 24 (G): CA 44.439 44.439 45.184 -0.745 RESID 24 (G): H 8.466 8.466 7.906 0.560 RESID 25 (G): N 108.946 108.946 107.651 1.295 RESID 25 (G): C 176.321 176.321 175.924 0.397 RESID 25 (G): CA 47.099 47.099 46.136 0.963 RESID 25 (G): H 8.618 8.618 8.478 0.140 RESID 26 (R): N 123.559 123.559 119.873 3.686 RESID 26 (R): HA 4.279 4.279 4.362 -0.083 RESID 26 (R): C 178.076 178.076 178.142 -0.066 RESID 26 (R): CA 57.915 57.915 58.093 -0.178 RESID 26 (R): CB 29.910 29.910 29.822 0.088 RESID 26 (R): H 8.789 8.789 8.343 0.446 RESID 27 (I): N 118.726 118.726 119.474 -0.748 RESID 27 (I): HA 3.786 3.786 3.923 -0.137 RESID 27 (I): C 177.639 177.639 178.568 -0.929 RESID 27 (I): CA 63.624 63.624 63.281 0.343 RESID 27 (I): CB 36.955 36.955 36.627 0.328 RESID 27 (I): H 7.762 7.762 8.159 -0.397 RESID 28 (E): N 119.843 119.843 120.025 -0.182 RESID 28 (E): HA 4.013 4.013 4.022 -0.009 RESID 28 (E): C 179.447 179.447 178.545 0.902 RESID 28 (E): CA 59.583 59.583 59.922 -0.339 RESID 28 (E): CB 29.060 29.060 29.669 -0.609 RESID 28 (E): H 7.867 7.867 7.721 0.146 RESID 29 (E): N 118.447 118.447 119.395 -0.948 RESID 29 (E): HA 4.087 4.087 4.055 0.032 RESID 29 (E): C 179.310 179.310 178.874 0.436 RESID 29 (E): CA 59.280 59.280 58.763 0.517 RESID 29 (E): CB 29.336 29.336 28.846 0.490 RESID 29 (E): H 7.755 7.755 7.691 0.064 RESID 30 (L): N 121.135 121.135 120.706 0.429 RESID 30 (L): HA 4.096 4.096 3.996 0.100 RESID 30 (L): C 178.928 178.928 178.684 0.244 RESID 30 (L): CA 58.105 58.105 58.243 -0.138 RESID 30 (L): CB 41.680 41.680 42.083 -0.403 RESID 30 (L): H 7.785 7.785 7.604 0.181 RESID 31 (K): N 119.130 119.130 117.747 1.383 RESID 31 (K): HA 3.870 3.870 4.121 -0.251 RESID 31 (K): C 179.104 179.104 179.017 0.087 RESID 31 (K): CA 60.716 60.716 59.378 1.338 RESID 31 (K): CB 32.256 32.256 31.858 0.398 RESID 31 (K): H 8.413 8.413 7.546 0.867 RESID 32 (K): N 119.200 119.200 119.496 -0.296 RESID 32 (K): HA 4.102 4.102 4.030 0.072 RESID 32 (K): C 179.420 179.420 178.845 0.575 RESID 32 (K): CA 59.457 59.457 59.809 -0.352 RESID 32 (K): CB 32.266 32.266 32.194 0.072 RESID 32 (K): H 7.826 7.826 7.534 0.292 RESID 33 (K): N 120.322 120.322 118.904 1.418 RESID 33 (K): HA 4.163 4.163 4.043 0.120 RESID 33 (K): C 179.174 179.174 178.616 0.558 RESID 33 (K): CA 58.748 58.748 59.071 -0.323 RESID 33 (K): CB 31.739 31.739 32.333 -0.594 RESID 33 (K): H 8.003 8.003 7.507 0.496 RESID 34 (Y): N 120.223 120.223 120.053 0.170 RESID 34 (Y): HA 4.056 4.056 4.090 -0.034 RESID 34 (Y): C 176.356 176.356 177.976 -1.620 RESID 34 (Y): CA 61.055 61.055 61.628 -0.573 RESID 34 (Y): CB 38.027 38.027 38.163 -0.136 RESID 34 (Y): H 8.614 8.614 7.599 1.015 RESID 35 (E): N 118.813 118.813 117.586 1.227 RESID 35 (E): HA 3.725 3.725 3.943 -0.218 RESID 35 (E): C 179.787 179.787 179.023 0.764 RESID 35 (E): CA 59.439 59.439 60.187 -0.748 RESID 35 (E): CB 29.128 29.128 29.156 -0.028 RESID 35 (E): H 8.103 8.103 7.758 0.345 RESID 36 (E): N 119.670 119.670 119.678 -0.008 RESID 36 (E): HA 4.014 4.014 4.111 -0.097 RESID 36 (E): C 179.295 179.295 179.060 0.235 RESID 36 (E): CA 59.263 59.263 59.051 0.212 RESID 36 (E): CB 29.569 29.569 29.058 0.511 RESID 36 (E): H 8.028 8.028 7.697 0.331 RESID 37 (L): N 121.416 121.416 117.724 3.692 RESID 37 (L): HA 4.019 4.019 3.989 0.030 RESID 37 (L): C 178.277 178.277 178.738 -0.461 RESID 37 (L): CA 57.840 57.840 57.599 0.241 RESID 37 (L): CB 41.629 41.629 41.705 -0.076 RESID 37 (L): H 8.176 8.176 7.418 0.758 RESID 38 (K): N 118.998 118.998 118.490 0.508 RESID 38 (K): HA 3.660 3.660 4.013 -0.353 RESID 38 (K): C 178.923 178.923 178.984 -0.061 RESID 38 (K): CA 60.400 60.400 59.465 0.935 RESID 38 (K): CB 32.062 32.062 32.160 -0.098 RESID 38 (K): H 8.260 8.260 7.604 0.656 RESID 39 (K): N 118.070 118.070 119.081 -1.011 RESID 39 (K): HA 4.080 4.080 4.016 0.064 RESID 39 (K): C 178.687 178.687 178.893 -0.206 RESID 39 (K): CA 58.936 58.936 59.392 -0.456 RESID 39 (K): CB 32.149 32.149 32.192 -0.043 RESID 39 (K): H 7.380 7.380 7.535 -0.155 RESID 40 (K): N 118.894 118.894 118.887 0.007 RESID 40 (K): HA 4.059 4.059 4.008 0.051 RESID 40 (K): C 179.758 179.758 179.005 0.753 RESID 40 (K): CA 59.062 59.062 59.590 -0.528 RESID 40 (K): CB 32.388 32.388 32.362 0.026 RESID 40 (K): H 7.919 7.919 7.436 0.483 RESID 41 (I): N 118.270 118.270 118.055 0.215 RESID 41 (I): HA 3.697 3.697 3.808 -0.111 RESID 41 (I): C 178.211 178.211 177.003 1.208 RESID 41 (I): CA 64.714 64.714 64.049 0.665 RESID 41 (I): CB 37.839 37.839 37.666 0.173 RESID 41 (I): H 8.199 8.199 7.337 0.862 RESID 42 (E): N 120.117 120.117 117.700 2.417 RESID 42 (E): HA 4.091 4.091 4.046 0.045 RESID 42 (E): C 178.736 178.736 177.778 0.958 RESID 42 (E): CA 58.880 58.880 58.799 0.081 RESID 42 (E): CB 29.391 29.391 29.850 -0.459 RESID 42 (E): H 7.738 7.738 7.492 0.246 RESID 43 (E): N 117.194 117.194 116.604 0.590 RESID 43 (E): HA 4.299 4.299 4.241 0.058 RESID 43 (E): C 177.658 177.658 177.475 0.183 RESID 43 (E): CA 56.793 56.793 56.723 0.070 RESID 43 (E): CB 29.933 29.933 30.314 -0.381 RESID 43 (E): H 7.698 7.698 7.521 0.177 RESID 44 (L): N 120.812 120.812 121.408 -0.596 RESID 44 (L): HA 4.239 4.239 4.078 0.161 RESID 44 (L): C 178.682 178.682 177.117 1.565 RESID 44 (L): CA 56.496 56.496 55.775 0.721 RESID 44 (L): CB 42.647 42.647 41.738 0.909 RESID 44 (L): H 7.593 7.593 7.399 0.194 RESID 45 (G): N 108.681 108.681 111.321 -2.640 RESID 45 (G): C 174.957 174.957 174.248 0.709 RESID 45 (G): CA 46.086 46.086 45.373 0.713 RESID 45 (G): H 8.234 8.234 8.029 0.205 RESID 46 (G): N 108.057 108.057 108.316 -0.259 RESID 46 (G): C 174.777 174.777 174.874 -0.097 RESID 46 (G): CA 45.364 45.364 43.801 1.563 RESID 46 (G): H 8.182 8.182 8.222 -0.040 RESID 47 (G): N 108.494 108.494 110.347 -1.853 RESID 47 (G): C 174.572 174.572 175.062 -0.490 RESID 47 (G): CA 45.155 45.155 44.777 0.378 RESID 47 (G): H 8.087 8.087 7.787 0.300 RESID 48 (G): N 108.285 108.285 106.783 1.502 RESID 48 (G): C 174.495 174.495 174.652 -0.157 RESID 48 (G): CA 45.454 45.454 45.398 0.056 RESID 48 (G): H 8.323 8.323 8.281 0.042 RESID 49 (E): N 121.070 121.070 121.162 -0.092 RESID 49 (E): HA 4.417 4.417 4.609 -0.192 RESID 49 (E): C 177.226 177.226 178.127 -0.901 RESID 49 (E): CA 56.571 56.571 56.100 0.471 RESID 49 (E): CB 29.666 29.666 29.721 -0.056 RESID 49 (E): H 8.483 8.483 8.607 -0.124 RESID 50 (V): N 121.794 121.794 117.507 4.287 RESID 50 (V): HA 3.781 3.781 3.736 0.045 RESID 50 (V): C 176.860 176.860 177.099 -0.239 RESID 50 (V): CA 65.080 65.080 65.774 -0.694 RESID 50 (V): CB 32.253 32.253 31.400 0.853 RESID 50 (V): H 8.068 8.068 7.932 0.136 RESID 51 (K): N 120.593 120.593 119.592 1.001 RESID 51 (K): HA 4.207 4.207 4.375 -0.168 RESID 51 (K): C 178.667 178.667 178.970 -0.303 RESID 51 (K): CA 59.335 59.335 59.300 0.035 RESID 51 (K): CB 32.258 32.258 31.836 0.422 RESID 51 (K): H 8.253 8.253 8.143 0.110 RESID 52 (K): N 117.572 117.572 119.737 -2.165 RESID 52 (K): HA 4.168 4.168 4.043 0.125 RESID 52 (K): C 179.248 179.248 178.643 0.605 RESID 52 (K): CA 59.014 59.014 59.448 -0.434 RESID 52 (K): CB 32.180 32.180 32.140 0.040 RESID 52 (K): H 7.629 7.629 7.989 -0.360 RESID 53 (V): N 119.059 119.059 118.917 0.142 RESID 53 (V): HA 3.792 3.792 3.663 0.129 RESID 53 (V): C 177.987 177.987 177.811 0.176 RESID 53 (V): CA 66.031 66.031 66.825 -0.794 RESID 53 (V): CB 31.371 31.371 31.351 0.020 RESID 53 (V): H 7.638 7.638 7.971 -0.333 RESID 54 (E): N 120.388 120.388 119.215 1.173 RESID 54 (E): HA 3.844 3.844 3.922 -0.078 RESID 54 (E): C 179.624 179.624 178.786 0.838 RESID 54 (E): CA 60.241 60.241 59.804 0.437 RESID 54 (E): CB 29.818 29.818 29.096 0.722 RESID 54 (E): H 8.603 8.603 7.710 0.893 RESID 55 (E): N 118.533 118.533 119.435 -0.902 RESID 55 (E): HA 4.089 4.089 4.041 0.048 RESID 55 (E): C 179.158 179.158 178.817 0.341 RESID 55 (E): CA 59.334 59.334 59.181 0.153 RESID 55 (E): CB 29.337 29.337 29.570 -0.233 RESID 55 (E): H 7.904 7.904 7.559 0.345 RESID 56 (E): N 120.258 120.258 119.214 1.044 RESID 56 (E): HA 4.100 4.100 4.013 0.087 RESID 56 (E): C 179.867 179.867 179.279 0.588 RESID 56 (E): CA 59.663 59.663 59.169 0.494 RESID 56 (E): CB 30.050 30.050 29.532 0.518 RESID 56 (E): H 7.902 7.902 7.485 0.417 RESID 57 (V): N 121.168 121.168 119.043 2.125 RESID 57 (V): HA 3.568 3.568 3.530 0.038 RESID 57 (V): C 176.994 176.994 176.806 0.188 RESID 57 (V): CA 66.896 66.896 66.102 0.795 RESID 57 (V): CB 31.527 31.527 32.019 -0.492 RESID 57 (V): H 8.613 8.613 7.495 1.118 RESID 58 (K): N 120.234 120.234 118.757 1.477 RESID 58 (K): HA 4.202 4.202 3.986 0.216 RESID 58 (K): C 179.131 179.131 178.160 0.971 RESID 58 (K): CA 59.587 59.587 59.439 0.148 RESID 58 (K): CB 32.291 32.291 31.613 0.678 RESID 58 (K): H 7.810 7.810 7.530 0.280 RESID 59 (K): N 118.301 118.301 119.010 -0.709 RESID 59 (K): HA 4.093 4.093 4.040 0.053 RESID 59 (K): C 179.281 179.281 178.339 0.942 RESID 59 (K): CA 59.428 59.428 58.941 0.487 RESID 59 (K): CB 32.379 32.379 31.943 0.436 RESID 59 (K): H 7.876 7.876 7.370 0.506 RESID 60 (L): N 121.224 121.224 120.290 0.934 RESID 60 (L): HA 4.234 4.234 3.961 0.273 RESID 60 (L): C 178.636 178.636 178.713 -0.077 RESID 60 (L): CA 58.157 58.157 57.819 0.338 RESID 60 (L): CB 41.634 41.634 41.262 0.372 RESID 60 (L): H 7.893 7.893 7.562 0.331 RESID 61 (E): N 118.660 118.660 118.073 0.587 RESID 61 (E): HA 3.799 3.799 4.058 -0.259 RESID 61 (E): C 179.094 179.094 178.744 0.350 RESID 61 (E): CA 60.272 60.272 59.157 1.115 RESID 61 (E): CB 30.003 30.003 28.712 1.291 RESID 61 (E): H 8.644 8.644 7.785 0.859 RESID 62 (E): N 117.555 117.555 119.730 -2.175 RESID 62 (E): HA 3.996 3.996 3.996 -0.000 RESID 62 (E): C 178.940 178.940 179.024 -0.084 RESID 62 (E): CA 59.168 59.168 59.429 -0.261 RESID 62 (E): CB 29.547 29.547 29.309 0.238 RESID 62 (E): H 7.995 7.995 7.534 0.461 RESID 63 (E): N 119.097 119.097 118.134 0.963 RESID 63 (E): HA 4.029 4.029 4.133 -0.104 RESID 63 (E): C 179.890 179.890 179.036 0.854 RESID 63 (E): CA 59.341 59.341 59.039 0.302 RESID 63 (E): CB 29.667 29.667 29.344 0.323 RESID 63 (E): H 7.983 7.983 7.693 0.290 RESID 64 (I): N 118.247 118.247 119.220 -0.973 RESID 64 (I): HA 3.720 3.720 3.841 -0.121 RESID 64 (I): C 177.858 177.858 177.952 -0.094 RESID 64 (I): CA 64.496 64.496 64.252 0.244 RESID 64 (I): CB 37.981 37.981 37.487 0.493 RESID 64 (I): H 8.261 8.261 7.219 1.042 RESID 65 (K): N 118.693 118.693 118.543 0.150 RESID 65 (K): HA 4.098 4.098 4.106 -0.008 RESID 65 (K): C 177.244 177.244 177.858 -0.614 RESID 65 (K): CA 58.653 58.653 58.776 -0.124 RESID 65 (K): CB 32.705 32.705 32.361 0.344 RESID 65 (K): H 7.661 7.661 7.536 0.125 RESID 66 (K): N 116.933 116.933 118.344 -1.411 RESID 66 (K): HA 4.338 4.338 4.164 0.174 RESID 66 (K): C 176.011 176.011 176.710 -0.699 RESID 66 (K): CA 56.459 56.459 57.800 -1.341 RESID 66 (K): CB 33.131 33.131 32.653 0.478 RESID 66 (K): H 7.261 7.261 7.828 -0.567 N HA C CA CB H RESID 3 (R): 4.695 0.090 0.118 -0.471 0.723 0.430 RESID 4 (V): 0.292 0.055 -0.762 -0.409 0.263 0.502 RESID 5 (K): 1.468 0.091 0.397 -0.011 0.306 -0.344 RESID 6 (A): -1.555 0.176 1.661 -0.385 0.051 0.208 RESID 7 (L): 1.328 0.099 -0.172 -0.265 1.025 0.059 RESID 8 (E): 1.498 -0.208 1.003 0.673 0.741 0.583 RESID 9 (E): -0.760 -0.029 0.633 0.221 0.218 0.448 RESID 10 (K): 1.765 0.056 0.357 0.210 0.291 0.373 RESID 11 (V): -1.983 0.013 0.621 0.024 -0.081 0.772 RESID 12 (K): 3.581 0.279 0.934 0.635 -0.045 0.787 RESID 13 (A): -0.571 0.196 0.404 -0.174 -0.131 0.395 RESID 14 (L): -0.006 0.164 -0.349 -0.589 0.823 0.354 RESID 15 (E): 1.645 -0.052 -0.395 0.969 0.902 0.605 RESID 16 (E): -1.182 -0.056 0.303 -0.012 -0.221 0.213 RESID 17 (K): -0.600 0.002 0.054 -0.386 0.502 0.006 RESID 18 (V): -2.093 -0.135 0.725 -0.252 0.035 0.615 RESID 19 (K): 0.271 -0.139 -0.237 0.483 0.667 0.558 RESID 20 (A): -1.512 -0.104 -0.300 -0.571 0.313 -0.342 RESID 21 (L): 2.890 0.059 0.477 -0.295 0.919 0.081 RESID 22 (G): 3.258 ----- 0.892 0.717 ----- 0.837 RESID 23 (G): 1.384 ----- 1.044 -0.203 ----- 0.168 RESID 24 (G): -3.028 ----- 0.203 -0.745 ----- 0.560 RESID 25 (G): 1.295 ----- 0.397 0.963 ----- 0.140 RESID 26 (R): 3.686 -0.083 -0.066 -0.178 0.088 0.446 RESID 27 (I): -0.748 -0.137 -0.929 0.343 0.328 -0.397 RESID 28 (E): -0.182 -0.009 0.902 -0.339 -0.609 0.146 RESID 29 (E): -0.948 0.032 0.436 0.517 0.490 0.064 RESID 30 (L): 0.429 0.100 0.244 -0.138 -0.403 0.181 RESID 31 (K): 1.383 -0.251 0.087 1.338 0.398 0.867 RESID 32 (K): -0.296 0.072 0.575 -0.352 0.072 0.292 RESID 33 (K): 1.418 0.120 0.558 -0.323 -0.594 0.496 RESID 34 (Y): 0.170 -0.034 -1.620 -0.573 -0.136 1.015 RESID 35 (E): 1.227 -0.218 0.764 -0.748 -0.028 0.345 RESID 36 (E): -0.008 -0.097 0.235 0.212 0.511 0.331 RESID 37 (L): 3.692 0.030 -0.461 0.241 -0.076 0.758 RESID 38 (K): 0.508 -0.353 -0.061 0.935 -0.098 0.656 RESID 39 (K): -1.011 0.064 -0.206 -0.456 -0.043 -0.155 RESID 40 (K): 0.007 0.051 0.753 -0.528 0.026 0.483 RESID 41 (I): 0.215 -0.111 1.208 0.665 0.173 0.862 RESID 42 (E): 2.417 0.045 0.958 0.081 -0.459 0.246 RESID 43 (E): 0.590 0.058 0.183 0.070 -0.381 0.177 RESID 44 (L): -0.596 0.161 1.565 0.721 0.909 0.194 RESID 45 (G): -2.640 ----- 0.709 0.713 ----- 0.205 RESID 46 (G): -0.259 ----- -0.097 1.563 ----- -0.040 RESID 47 (G): -1.853 ----- -0.490 0.378 ----- 0.300 RESID 48 (G): 1.502 ----- -0.157 0.056 ----- 0.042 RESID 49 (E): -0.092 -0.192 -0.901 0.471 -0.056 -0.124 RESID 50 (V): 4.287 0.045 -0.239 -0.694 0.853 0.136 RESID 51 (K): 1.001 -0.168 -0.303 0.035 0.422 0.110 RESID 52 (K): -2.165 0.125 0.605 -0.434 0.040 -0.360 RESID 53 (V): 0.142 0.129 0.176 -0.794 0.020 -0.333 RESID 54 (E): 1.173 -0.078 0.838 0.437 0.722 0.893 RESID 55 (E): -0.902 0.048 0.341 0.153 -0.233 0.345 RESID 56 (E): 1.044 0.087 0.588 0.494 0.518 0.417 RESID 57 (V): 2.125 0.038 0.188 0.795 -0.492 1.118 RESID 58 (K): 1.477 0.216 0.971 0.148 0.678 0.280 RESID 59 (K): -0.709 0.053 0.942 0.487 0.436 0.506 RESID 60 (L): 0.934 0.273 -0.077 0.338 0.372 0.331 RESID 61 (E): 0.587 -0.259 0.350 1.115 1.291 0.859 RESID 62 (E): -2.175 -0.000 -0.084 -0.261 0.238 0.461 RESID 63 (E): 0.963 -0.104 0.854 0.302 0.323 0.290 RESID 64 (I): -0.973 -0.121 -0.094 0.244 0.493 1.042 RESID 65 (K): 0.150 -0.008 -0.614 -0.124 0.344 0.125 RESID 66 (K): -1.411 0.174 -0.699 -1.341 0.478 -0.567 DATA CS_STAT_INFO N RMS: 1.740 ppm Count: 64 Average Difference: -0.410 +/- 1.705 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 73 Average Difference: -0.034 +/- 0.173 ppm DATA CS_STAT_INFO C RMS: 0.665 ppm Count: 64 Average Difference: -0.249 +/- 0.621 ppm DATA CS_STAT_INFO CA RMS: 0.641 ppm Count: 65 Average Difference: -0.051 +/- 0.644 ppm DATA CS_STAT_INFO CB RMS: 0.495 ppm Count: 56 Average Difference: -0.249 +/- 0.433 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 64 Average Difference: -0.329 +/- 0.372 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.560 4.560 3.954 0.606 RESID 2 (S): CA 58.366 58.366 61.154 -2.788 RESID 3 (R): N 125.213 125.213 121.150 4.063 RESID 3 (R): HA 4.266 4.266 4.179 0.087 RESID 3 (R): C 178.381 178.381 178.073 0.308 RESID 3 (R): CA 58.396 58.396 58.748 -0.352 RESID 3 (R): CB 30.655 30.655 29.938 0.717 RESID 3 (R): H 8.874 8.874 8.269 0.605 RESID 4 (V): N 119.320 119.320 120.987 -1.667 RESID 4 (V): HA 3.798 3.798 3.754 0.044 RESID 4 (V): C 177.004 177.004 177.682 -0.678 RESID 4 (V): CA 65.515 65.515 65.548 -0.033 RESID 4 (V): CB 31.803 31.803 31.338 0.465 RESID 4 (V): H 8.112 8.112 7.386 0.726 RESID 5 (K): N 122.279 122.279 120.714 1.565 RESID 5 (K): HA 4.162 4.162 4.048 0.114 RESID 5 (K): C 178.547 178.547 178.283 0.264 RESID 5 (K): CA 58.758 58.758 58.870 -0.112 RESID 5 (K): CB 32.010 32.010 31.722 0.288 RESID 5 (K): H 7.847 7.847 8.213 -0.366 RESID 6 (A): N 120.295 120.295 121.558 -1.263 RESID 6 (A): HA 4.211 4.211 4.039 0.172 RESID 6 (A): C 180.834 180.834 179.254 1.580 RESID 6 (A): CA 54.903 54.903 55.039 -0.136 RESID 6 (A): CB 18.132 18.132 18.252 -0.120 RESID 6 (A): H 7.975 7.975 7.718 0.257 RESID 7 (L): N 119.570 119.570 118.384 1.186 RESID 7 (L): HA 4.172 4.172 4.107 0.065 RESID 7 (L): C 178.431 178.431 178.676 -0.245 RESID 7 (L): CA 57.679 57.679 57.796 -0.117 RESID 7 (L): CB 42.035 42.035 41.121 0.914 RESID 7 (L): H 7.650 7.650 7.649 0.001 RESID 8 (E): N 119.934 119.934 118.386 1.548 RESID 8 (E): HA 3.859 3.859 4.067 -0.208 RESID 8 (E): C 179.534 179.534 178.482 1.052 RESID 8 (E): CA 60.037 60.037 59.332 0.705 RESID 8 (E): CB 29.467 29.467 28.725 0.742 RESID 8 (E): H 8.411 8.411 7.829 0.582 RESID 9 (E): N 118.234 118.234 118.821 -0.587 RESID 9 (E): HA 4.060 4.060 4.079 -0.019 RESID 9 (E): C 179.596 179.596 178.964 0.632 RESID 9 (E): CA 59.330 59.330 59.247 0.083 RESID 9 (E): CB 29.418 29.418 29.170 0.248 RESID 9 (E): H 8.206 8.206 7.744 0.462 RESID 10 (K): N 121.042 121.042 119.217 1.825 RESID 10 (K): HA 4.183 4.183 4.135 0.048 RESID 10 (K): C 179.380 179.380 179.043 0.337 RESID 10 (K): CA 59.325 59.325 59.087 0.238 RESID 10 (K): CB 32.409 32.409 32.042 0.367 RESID 10 (K): H 7.931 7.931 7.541 0.390 RESID 11 (V): N 118.662 118.662 120.352 -1.690 RESID 11 (V): HA 3.814 3.814 3.831 -0.017 RESID 11 (V): C 178.845 178.845 178.204 0.641 RESID 11 (V): CA 66.988 66.988 66.769 0.219 RESID 11 (V): CB 31.654 31.654 31.674 -0.020 RESID 11 (V): H 8.371 8.371 7.536 0.835 RESID 12 (K): N 123.188 123.188 119.810 3.378 RESID 12 (K): HA 4.226 4.226 3.948 0.278 RESID 12 (K): C 179.098 179.098 178.317 0.781 RESID 12 (K): CA 59.483 59.483 59.548 -0.065 RESID 12 (K): CB 32.206 32.206 32.312 -0.106 RESID 12 (K): H 8.276 8.276 7.534 0.742 RESID 13 (A): N 121.169 121.169 121.634 -0.465 RESID 13 (A): HA 4.258 4.258 4.078 0.180 RESID 13 (A): C 180.169 180.169 179.701 0.468 RESID 13 (A): CA 54.636 54.636 54.821 -0.185 RESID 13 (A): CB 18.107 18.107 18.245 -0.138 RESID 13 (A): H 7.829 7.829 7.478 0.351 RESID 14 (L): N 118.104 118.104 118.314 -0.210 RESID 14 (L): HA 4.156 4.156 4.030 0.126 RESID 14 (L): C 177.614 177.614 177.888 -0.274 RESID 14 (L): CA 56.605 56.605 57.146 -0.541 RESID 14 (L): CB 42.795 42.795 41.952 0.843 RESID 14 (L): H 7.781 7.781 7.428 0.353 RESID 15 (E): N 120.632 120.632 119.068 1.564 RESID 15 (E): HA 3.367 3.367 3.416 -0.049 RESID 15 (E): C 178.243 178.243 178.689 -0.446 RESID 15 (E): CA 60.586 60.586 59.572 1.014 RESID 15 (E): CB 29.829 29.829 28.927 0.902 RESID 15 (E): H 7.873 7.873 7.335 0.538 RESID 16 (E): N 115.775 115.775 117.226 -1.451 RESID 16 (E): HA 3.959 3.959 4.021 -0.062 RESID 16 (E): C 179.006 179.006 178.735 0.271 RESID 16 (E): CA 59.092 59.092 59.047 0.045 RESID 16 (E): CB 29.353 29.353 29.535 -0.182 RESID 16 (E): H 7.926 7.926 7.674 0.252 RESID 17 (K): N 118.801 118.801 119.326 -0.525 RESID 17 (K): HA 4.094 4.094 4.085 0.009 RESID 17 (K): C 178.853 178.853 178.790 0.063 RESID 17 (K): CA 58.471 58.471 58.897 -0.426 RESID 17 (K): CB 32.362 32.362 31.880 0.482 RESID 17 (K): H 7.518 7.518 7.514 0.004 RESID 18 (V): N 118.034 118.034 120.348 -2.314 RESID 18 (V): HA 3.512 3.512 3.601 -0.089 RESID 18 (V): C 178.362 178.362 177.674 0.688 RESID 18 (V): CA 66.019 66.019 66.246 -0.227 RESID 18 (V): CB 31.649 31.649 31.481 0.168 RESID 18 (V): H 8.048 8.048 7.430 0.618 RESID 19 (K): N 118.427 118.427 118.334 0.093 RESID 19 (K): HA 4.010 4.010 4.301 -0.291 RESID 19 (K): C 177.706 177.706 178.376 -0.670 RESID 19 (K): CA 58.985 58.985 58.520 0.465 RESID 19 (K): CB 32.424 32.424 31.839 0.585 RESID 19 (K): H 8.008 8.008 7.409 0.599 RESID 20 (A): N 119.177 119.177 121.844 -2.667 RESID 20 (A): HA 4.316 4.316 4.258 0.058 RESID 20 (A): C 178.269 178.269 179.116 -0.847 RESID 20 (A): CA 52.631 52.631 54.249 -1.618 RESID 20 (A): CB 19.133 19.133 18.545 0.588 RESID 20 (A): H 7.259 7.259 7.559 -0.300 RESID 21 (L): N 118.596 118.596 114.003 4.593 RESID 21 (L): HA 4.261 4.261 4.241 0.020 RESID 21 (L): C 177.732 177.732 177.018 0.714 RESID 21 (L): CA 55.657 55.657 55.677 -0.020 RESID 21 (L): CB 43.133 43.133 42.264 0.869 RESID 21 (L): H 7.373 7.373 7.343 0.030 RESID 22 (G): N 107.926 107.926 104.765 3.161 RESID 22 (G): C 173.362 173.362 172.361 1.001 RESID 22 (G): CA 45.197 45.197 44.297 0.900 RESID 22 (G): H 8.144 8.144 7.146 0.998 RESID 23 (G): N 108.242 108.242 105.536 2.706 RESID 23 (G): C 174.110 174.110 172.734 1.376 RESID 23 (G): CA 44.684 44.684 44.893 -0.209 RESID 23 (G): H 8.157 8.157 8.151 0.006 RESID 24 (G): N 106.969 106.969 109.062 -2.093 RESID 24 (G): C 175.172 175.172 174.457 0.715 RESID 24 (G): CA 44.439 44.439 45.037 -0.598 RESID 24 (G): H 8.466 8.466 8.227 0.239 RESID 25 (G): N 108.946 108.946 112.574 -3.628 RESID 25 (G): C 176.321 176.321 175.123 1.198 RESID 25 (G): CA 47.099 47.099 45.095 2.004 RESID 25 (G): H 8.618 8.618 7.878 0.740 RESID 26 (R): N 123.559 123.559 123.452 0.107 RESID 26 (R): HA 4.279 4.279 4.062 0.217 RESID 26 (R): C 178.076 178.076 178.469 -0.393 RESID 26 (R): CA 57.915 57.915 58.994 -1.079 RESID 26 (R): CB 29.910 29.910 29.936 -0.026 RESID 26 (R): H 8.789 8.789 8.590 0.199 RESID 27 (I): N 118.726 118.726 118.759 -0.033 RESID 27 (I): HA 3.786 3.786 3.831 -0.045 RESID 27 (I): C 177.639 177.639 178.000 -0.361 RESID 27 (I): CA 63.624 63.624 64.816 -1.192 RESID 27 (I): CB 36.955 36.955 37.179 -0.224 RESID 27 (I): H 7.762 7.762 8.049 -0.286 RESID 28 (E): N 119.843 119.843 119.399 0.444 RESID 28 (E): HA 4.013 4.013 3.958 0.055 RESID 28 (E): C 179.447 179.447 179.070 0.377 RESID 28 (E): CA 59.583 59.583 60.155 -0.572 RESID 28 (E): CB 29.060 29.060 29.228 -0.168 RESID 28 (E): H 7.867 7.867 8.496 -0.629 RESID 29 (E): N 118.447 118.447 118.982 -0.535 RESID 29 (E): HA 4.087 4.087 4.039 0.048 RESID 29 (E): C 179.310 179.310 179.021 0.289 RESID 29 (E): CA 59.280 59.280 58.880 0.400 RESID 29 (E): CB 29.336 29.336 29.142 0.194 RESID 29 (E): H 7.755 7.755 8.334 -0.579 RESID 30 (L): N 121.135 121.135 121.341 -0.206 RESID 30 (L): HA 4.096 4.096 4.007 0.089 RESID 30 (L): C 178.928 178.928 178.766 0.162 RESID 30 (L): CA 58.105 58.105 58.133 -0.028 RESID 30 (L): CB 41.680 41.680 42.067 -0.387 RESID 30 (L): H 7.785 7.785 7.585 0.200 RESID 31 (K): N 119.130 119.130 118.004 1.126 RESID 31 (K): HA 3.870 3.870 4.042 -0.172 RESID 31 (K): C 179.104 179.104 178.984 0.120 RESID 31 (K): CA 60.716 60.716 59.266 1.450 RESID 31 (K): CB 32.256 32.256 31.854 0.402 RESID 31 (K): H 8.413 8.413 7.601 0.812 RESID 32 (K): N 119.200 119.200 119.698 -0.498 RESID 32 (K): HA 4.102 4.102 4.036 0.066 RESID 32 (K): C 179.420 179.420 179.072 0.348 RESID 32 (K): CA 59.457 59.457 59.045 0.412 RESID 32 (K): CB 32.266 32.266 31.939 0.327 RESID 32 (K): H 7.826 7.826 7.573 0.253 RESID 33 (K): N 120.322 120.322 119.607 0.715 RESID 33 (K): HA 4.163 4.163 4.045 0.118 RESID 33 (K): C 179.174 179.174 178.964 0.210 RESID 33 (K): CA 58.748 58.748 59.216 -0.468 RESID 33 (K): CB 31.739 31.739 32.335 -0.596 RESID 33 (K): H 8.003 8.003 7.509 0.494 RESID 34 (Y): N 120.223 120.223 119.524 0.699 RESID 34 (Y): HA 4.056 4.056 4.096 -0.040 RESID 34 (Y): C 176.356 176.356 178.039 -1.683 RESID 34 (Y): CA 61.055 61.055 61.748 -0.693 RESID 34 (Y): CB 38.027 38.027 38.405 -0.378 RESID 34 (Y): H 8.614 8.614 7.585 1.029 RESID 35 (E): N 118.813 118.813 117.626 1.187 RESID 35 (E): HA 3.725 3.725 3.983 -0.258 RESID 35 (E): C 179.787 179.787 179.097 0.690 RESID 35 (E): CA 59.439 59.439 60.002 -0.563 RESID 35 (E): CB 29.128 29.128 29.083 0.045 RESID 35 (E): H 8.103 8.103 7.797 0.306 RESID 36 (E): N 119.670 119.670 119.538 0.132 RESID 36 (E): HA 4.014 4.014 4.084 -0.070 RESID 36 (E): C 179.295 179.295 179.128 0.167 RESID 36 (E): CA 59.263 59.263 59.174 0.089 RESID 36 (E): CB 29.569 29.569 29.464 0.105 RESID 36 (E): H 8.028 8.028 7.621 0.407 RESID 37 (L): N 121.416 121.416 118.900 2.516 RESID 37 (L): HA 4.019 4.019 3.963 0.056 RESID 37 (L): C 178.277 178.277 178.719 -0.442 RESID 37 (L): CA 57.840 57.840 57.635 0.205 RESID 37 (L): CB 41.629 41.629 41.676 -0.047 RESID 37 (L): H 8.176 8.176 7.319 0.857 RESID 38 (K): N 118.998 118.998 118.184 0.814 RESID 38 (K): HA 3.660 3.660 3.981 -0.321 RESID 38 (K): C 178.923 178.923 178.937 -0.014 RESID 38 (K): CA 60.400 60.400 59.722 0.678 RESID 38 (K): CB 32.062 32.062 32.000 0.062 RESID 38 (K): H 8.260 8.260 7.469 0.791 RESID 39 (K): N 118.070 118.070 118.189 -0.119 RESID 39 (K): HA 4.080 4.080 4.030 0.050 RESID 39 (K): C 178.687 178.687 178.774 -0.087 RESID 39 (K): CA 58.936 58.936 59.920 -0.985 RESID 39 (K): CB 32.149 32.149 32.085 0.064 RESID 39 (K): H 7.380 7.380 7.779 -0.399 RESID 40 (K): N 118.894 118.894 118.537 0.357 RESID 40 (K): HA 4.059 4.059 4.279 -0.220 RESID 40 (K): C 179.758 179.758 179.040 0.718 RESID 40 (K): CA 59.062 59.062 59.409 -0.347 RESID 40 (K): CB 32.388 32.388 32.164 0.224 RESID 40 (K): H 7.919 7.919 7.439 0.480 RESID 41 (I): N 118.270 118.270 118.174 0.096 RESID 41 (I): HA 3.697 3.697 3.771 -0.074 RESID 41 (I): C 178.211 178.211 177.047 1.164 RESID 41 (I): CA 64.714 64.714 64.243 0.471 RESID 41 (I): CB 37.839 37.839 37.669 0.171 RESID 41 (I): H 8.199 8.199 7.251 0.948 RESID 42 (E): N 120.117 120.117 117.699 2.418 RESID 42 (E): HA 4.091 4.091 4.029 0.062 RESID 42 (E): C 178.736 178.736 177.548 1.188 RESID 42 (E): CA 58.880 58.880 58.715 0.166 RESID 42 (E): CB 29.391 29.391 29.962 -0.571 RESID 42 (E): H 7.738 7.738 7.493 0.245 RESID 43 (E): N 117.194 117.194 116.393 0.801 RESID 43 (E): HA 4.299 4.299 4.143 0.156 RESID 43 (E): C 177.658 177.658 177.345 0.313 RESID 43 (E): CA 56.793 56.793 57.594 -0.801 RESID 43 (E): CB 29.933 29.933 30.392 -0.459 RESID 43 (E): H 7.698 7.698 7.499 0.199 RESID 44 (L): N 120.812 120.812 118.748 2.064 RESID 44 (L): HA 4.239 4.239 4.240 -0.001 RESID 44 (L): C 178.682 178.682 177.117 1.565 RESID 44 (L): CA 56.496 56.496 55.826 0.670 RESID 44 (L): CB 42.647 42.647 41.899 0.748 RESID 44 (L): H 7.593 7.593 7.382 0.211 RESID 45 (G): N 108.681 108.681 110.846 -2.165 RESID 45 (G): C 174.957 174.957 174.751 0.206 RESID 45 (G): CA 46.086 46.086 44.911 1.175 RESID 45 (G): H 8.234 8.234 8.647 -0.413 RESID 46 (G): N 108.057 108.057 110.207 -2.150 RESID 46 (G): C 174.777 174.777 174.319 0.458 RESID 46 (G): CA 45.364 45.364 44.744 0.620 RESID 46 (G): H 8.182 8.182 8.082 0.100 RESID 47 (G): N 108.494 108.494 104.776 3.718 RESID 47 (G): C 174.572 174.572 173.894 0.678 RESID 47 (G): CA 45.155 45.155 44.718 0.437 RESID 47 (G): H 8.087 8.087 7.900 0.187 RESID 48 (G): N 108.285 108.285 110.742 -2.457 RESID 48 (G): C 174.495 174.495 175.415 -0.920 RESID 48 (G): CA 45.454 45.454 45.119 0.335 RESID 48 (G): H 8.323 8.323 8.390 -0.067 RESID 49 (E): N 121.070 121.070 121.667 -0.597 RESID 49 (E): HA 4.417 4.417 4.299 0.118 RESID 49 (E): C 177.226 177.226 177.630 -0.404 RESID 49 (E): CA 56.571 56.571 58.456 -1.885 RESID 49 (E): CB 29.666 29.666 29.417 0.249 RESID 49 (E): H 8.483 8.483 8.620 -0.137 RESID 50 (V): N 121.794 121.794 114.420 7.374 RESID 50 (V): HA 3.781 3.781 3.710 0.071 RESID 50 (V): C 176.860 176.860 177.444 -0.584 RESID 50 (V): CA 65.080 65.080 65.563 -0.483 RESID 50 (V): CB 32.253 32.253 30.967 1.286 RESID 50 (V): H 8.068 8.068 8.332 -0.264 RESID 51 (K): N 120.593 120.593 119.462 1.131 RESID 51 (K): HA 4.207 4.207 4.107 0.100 RESID 51 (K): C 178.667 178.667 178.862 -0.195 RESID 51 (K): CA 59.335 59.335 59.533 -0.198 RESID 51 (K): CB 32.258 32.258 31.772 0.486 RESID 51 (K): H 8.253 8.253 7.899 0.354 RESID 52 (K): N 117.572 117.572 120.056 -2.484 RESID 52 (K): HA 4.168 4.168 4.063 0.105 RESID 52 (K): C 179.248 179.248 178.967 0.281 RESID 52 (K): CA 59.014 59.014 59.373 -0.359 RESID 52 (K): CB 32.180 32.180 32.292 -0.112 RESID 52 (K): H 7.629 7.629 7.577 0.052 RESID 53 (V): N 119.059 119.059 119.148 -0.089 RESID 53 (V): HA 3.792 3.792 3.646 0.146 RESID 53 (V): C 177.987 177.987 177.677 0.310 RESID 53 (V): CA 66.031 66.031 65.670 0.361 RESID 53 (V): CB 31.371 31.371 31.049 0.322 RESID 53 (V): H 7.638 7.638 7.755 -0.117 RESID 54 (E): N 120.388 120.388 118.550 1.838 RESID 54 (E): HA 3.844 3.844 3.889 -0.045 RESID 54 (E): C 179.624 179.624 178.774 0.850 RESID 54 (E): CA 60.241 60.241 59.846 0.395 RESID 54 (E): CB 29.818 29.818 29.109 0.709 RESID 54 (E): H 8.603 8.603 7.645 0.958 RESID 55 (E): N 118.533 118.533 119.432 -0.899 RESID 55 (E): HA 4.089 4.089 4.089 0.000 RESID 55 (E): C 179.158 179.158 178.784 0.374 RESID 55 (E): CA 59.334 59.334 59.200 0.134 RESID 55 (E): CB 29.337 29.337 29.286 0.051 RESID 55 (E): H 7.904 7.904 7.640 0.264 RESID 56 (E): N 120.258 120.258 119.353 0.905 RESID 56 (E): HA 4.100 4.100 4.022 0.078 RESID 56 (E): C 179.867 179.867 179.333 0.534 RESID 56 (E): CA 59.663 59.663 59.364 0.299 RESID 56 (E): CB 30.050 30.050 29.555 0.495 RESID 56 (E): H 7.902 7.902 7.487 0.415 RESID 57 (V): N 121.168 121.168 120.146 1.022 RESID 57 (V): HA 3.568 3.568 3.550 0.018 RESID 57 (V): C 176.994 176.994 177.031 -0.037 RESID 57 (V): CA 66.896 66.896 65.604 1.292 RESID 57 (V): CB 31.527 31.527 31.859 -0.332 RESID 57 (V): H 8.613 8.613 7.539 1.074 RESID 58 (K): N 120.234 120.234 119.276 0.958 RESID 58 (K): HA 4.202 4.202 3.914 0.288 RESID 58 (K): C 179.131 179.131 178.901 0.230 RESID 58 (K): CA 59.587 59.587 59.560 0.027 RESID 58 (K): CB 32.291 32.291 32.102 0.189 RESID 58 (K): H 7.810 7.810 7.474 0.336 RESID 59 (K): N 118.301 118.301 118.295 0.006 RESID 59 (K): HA 4.093 4.093 4.037 0.056 RESID 59 (K): C 179.281 179.281 178.665 0.616 RESID 59 (K): CA 59.428 59.428 59.108 0.320 RESID 59 (K): CB 32.379 32.379 32.093 0.286 RESID 59 (K): H 7.876 7.876 7.472 0.404 RESID 60 (L): N 121.224 121.224 120.120 1.104 RESID 60 (L): HA 4.234 4.234 4.001 0.233 RESID 60 (L): C 178.636 178.636 178.763 -0.127 RESID 60 (L): CA 58.157 58.157 57.797 0.360 RESID 60 (L): CB 41.634 41.634 41.331 0.303 RESID 60 (L): H 7.893 7.893 7.719 0.174 RESID 61 (E): N 118.660 118.660 118.038 0.622 RESID 61 (E): HA 3.799 3.799 4.080 -0.281 RESID 61 (E): C 179.094 179.094 178.815 0.279 RESID 61 (E): CA 60.272 60.272 59.057 1.215 RESID 61 (E): CB 30.003 30.003 28.691 1.312 RESID 61 (E): H 8.644 8.644 7.870 0.774 RESID 62 (E): N 117.555 117.555 118.803 -1.248 RESID 62 (E): HA 3.996 3.996 4.011 -0.015 RESID 62 (E): C 178.940 178.940 178.967 -0.027 RESID 62 (E): CA 59.168 59.168 59.432 -0.264 RESID 62 (E): CB 29.547 29.547 29.324 0.223 RESID 62 (E): H 7.995 7.995 7.674 0.321 RESID 63 (E): N 119.097 119.097 118.034 1.063 RESID 63 (E): HA 4.029 4.029 4.154 -0.125 RESID 63 (E): C 179.890 179.890 178.818 1.072 RESID 63 (E): CA 59.341 59.341 58.353 0.988 RESID 63 (E): CB 29.667 29.667 28.998 0.669 RESID 63 (E): H 7.983 7.983 7.648 0.335 RESID 64 (I): N 118.247 118.247 119.148 -0.901 RESID 64 (I): HA 3.720 3.720 3.766 -0.046 RESID 64 (I): C 177.858 177.858 178.479 -0.621 RESID 64 (I): CA 64.496 64.496 64.505 -0.009 RESID 64 (I): CB 37.981 37.981 37.751 0.230 RESID 64 (I): H 8.261 8.261 7.414 0.847 RESID 65 (K): N 118.693 118.693 120.221 -1.528 RESID 65 (K): HA 4.098 4.098 4.170 -0.072 RESID 65 (K): C 177.244 177.244 177.324 -0.080 RESID 65 (K): CA 58.653 58.653 58.721 -0.068 RESID 65 (K): CB 32.705 32.705 31.905 0.800 RESID 65 (K): H 7.661 7.661 7.775 -0.114 RESID 66 (K): N 116.933 116.933 116.671 0.262 RESID 66 (K): HA 4.338 4.338 4.179 0.159 RESID 66 (K): C 176.011 176.011 176.587 -0.576 RESID 66 (K): CA 56.459 56.459 57.218 -0.759 RESID 66 (K): CB 33.131 33.131 32.569 0.562 RESID 66 (K): H 7.261 7.261 7.549 -0.288 N HA C CA CB H RESID 3 (R): 4.063 0.087 0.308 -0.352 0.717 0.605 RESID 4 (V): -1.667 0.044 -0.678 -0.033 0.465 0.726 RESID 5 (K): 1.565 0.114 0.264 -0.112 0.288 -0.366 RESID 6 (A): -1.263 0.172 1.580 -0.136 -0.120 0.257 RESID 7 (L): 1.186 0.065 -0.245 -0.117 0.914 0.001 RESID 8 (E): 1.548 -0.208 1.052 0.705 0.742 0.582 RESID 9 (E): -0.587 -0.019 0.632 0.083 0.248 0.462 RESID 10 (K): 1.825 0.048 0.337 0.238 0.367 0.390 RESID 11 (V): -1.690 -0.017 0.641 0.219 -0.020 0.835 RESID 12 (K): 3.378 0.278 0.781 -0.065 -0.106 0.742 RESID 13 (A): -0.465 0.180 0.468 -0.185 -0.138 0.351 RESID 14 (L): -0.210 0.126 -0.274 -0.541 0.843 0.353 RESID 15 (E): 1.564 -0.049 -0.446 1.014 0.902 0.538 RESID 16 (E): -1.451 -0.062 0.271 0.045 -0.182 0.252 RESID 17 (K): -0.525 0.009 0.063 -0.426 0.482 0.004 RESID 18 (V): -2.314 -0.089 0.688 -0.227 0.168 0.618 RESID 19 (K): 0.093 -0.291 -0.670 0.465 0.585 0.599 RESID 20 (A): -2.667 0.058 -0.847 -1.618 0.588 -0.300 RESID 21 (L): 4.593 0.020 0.714 -0.020 0.869 0.030 RESID 22 (G): 3.161 ----- 1.001 0.900 ----- 0.998 RESID 23 (G): 2.706 ----- 1.376 -0.209 ----- 0.006 RESID 24 (G): -2.093 ----- 0.715 -0.598 ----- 0.239 RESID 25 (G): -3.628 ----- 1.198 2.004 ----- 0.740 RESID 26 (R): 0.107 0.217 -0.393 -1.079 -0.026 0.199 RESID 27 (I): -0.033 -0.045 -0.361 -1.192 -0.224 -0.286 RESID 28 (E): 0.444 0.055 0.377 -0.572 -0.168 -0.629 RESID 29 (E): -0.535 0.048 0.289 0.400 0.194 -0.579 RESID 30 (L): -0.206 0.089 0.162 -0.028 -0.387 0.200 RESID 31 (K): 1.126 -0.172 0.120 1.450 0.402 0.812 RESID 32 (K): -0.498 0.066 0.348 0.412 0.327 0.253 RESID 33 (K): 0.715 0.118 0.210 -0.468 -0.596 0.494 RESID 34 (Y): 0.699 -0.040 -1.683 -0.693 -0.378 1.029 RESID 35 (E): 1.187 -0.258 0.690 -0.563 0.045 0.306 RESID 36 (E): 0.132 -0.070 0.167 0.089 0.105 0.407 RESID 37 (L): 2.516 0.056 -0.442 0.205 -0.047 0.857 RESID 38 (K): 0.814 -0.321 -0.014 0.678 0.062 0.791 RESID 39 (K): -0.119 0.050 -0.087 -0.985 0.064 -0.399 RESID 40 (K): 0.357 -0.220 0.718 -0.347 0.224 0.480 RESID 41 (I): 0.096 -0.074 1.164 0.471 0.171 0.948 RESID 42 (E): 2.418 0.062 1.188 0.166 -0.571 0.245 RESID 43 (E): 0.801 0.156 0.313 -0.801 -0.459 0.199 RESID 44 (L): 2.064 -0.001 1.565 0.670 0.748 0.211 RESID 45 (G): -2.165 ----- 0.206 1.175 ----- -0.413 RESID 46 (G): -2.150 ----- 0.458 0.620 ----- 0.100 RESID 47 (G): 3.718 ----- 0.678 0.437 ----- 0.187 RESID 48 (G): -2.457 ----- -0.920 0.335 ----- -0.067 RESID 49 (E): -0.597 0.118 -0.404 -1.885 0.249 -0.137 RESID 50 (V): 7.374 0.071 -0.584 -0.483 1.286 -0.264 RESID 51 (K): 1.131 0.100 -0.195 -0.198 0.486 0.354 RESID 52 (K): -2.484 0.105 0.281 -0.359 -0.112 0.052 RESID 53 (V): -0.089 0.146 0.310 0.361 0.322 -0.117 RESID 54 (E): 1.838 -0.045 0.850 0.395 0.709 0.958 RESID 55 (E): -0.899 0.000 0.374 0.134 0.051 0.264 RESID 56 (E): 0.905 0.078 0.534 0.299 0.495 0.415 RESID 57 (V): 1.022 0.018 -0.037 1.292 -0.332 1.074 RESID 58 (K): 0.958 0.288 0.230 0.027 0.189 0.336 RESID 59 (K): 0.006 0.056 0.616 0.320 0.286 0.404 RESID 60 (L): 1.104 0.233 -0.127 0.360 0.303 0.174 RESID 61 (E): 0.622 -0.281 0.279 1.215 1.312 0.774 RESID 62 (E): -1.248 -0.015 -0.027 -0.264 0.223 0.321 RESID 63 (E): 1.063 -0.125 1.072 0.988 0.669 0.335 RESID 64 (I): -0.901 -0.046 -0.621 -0.009 0.230 0.847 RESID 65 (K): -1.528 -0.072 -0.080 -0.068 0.800 -0.114 RESID 66 (K): 0.262 0.159 -0.576 -0.759 0.562 -0.288 DATA CS_STAT_INFO N RMS: 1.964 ppm Count: 64 Average Difference: -0.386 +/- 1.941 ppm DATA CS_STAT_INFO HA RMS: 0.178 ppm Count: 73 Average Difference: -0.059 +/- 0.170 ppm DATA CS_STAT_INFO C RMS: 0.677 ppm Count: 64 Average Difference: -0.243 +/- 0.636 ppm DATA CS_STAT_INFO CA RMS: 0.774 ppm Count: 65 Average Difference: 0.000 +/- 0.780 ppm DATA CS_STAT_INFO CB RMS: 0.505 ppm Count: 56 Average Difference: -0.265 +/- 0.434 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 64 Average Difference: -0.303 +/- 0.415 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.560 4.560 4.401 0.159 RESID 2 (S): CA 58.366 58.366 59.481 -1.115 RESID 3 (R): N 125.213 125.213 124.808 0.405 RESID 3 (R): HA 4.266 4.266 4.166 0.100 RESID 3 (R): C 178.381 178.381 178.155 0.226 RESID 3 (R): CA 58.396 58.396 58.480 -0.084 RESID 3 (R): CB 30.655 30.655 29.164 1.491 RESID 3 (R): H 8.874 8.874 8.513 0.361 RESID 4 (V): N 119.320 119.320 118.776 0.544 RESID 4 (V): HA 3.798 3.798 3.708 0.090 RESID 4 (V): C 177.004 177.004 177.570 -0.566 RESID 4 (V): CA 65.515 65.515 66.214 -0.699 RESID 4 (V): CB 31.803 31.803 31.049 0.754 RESID 4 (V): H 8.112 8.112 8.336 -0.224 RESID 5 (K): N 122.279 122.279 120.807 1.472 RESID 5 (K): HA 4.162 4.162 3.994 0.168 RESID 5 (K): C 178.547 178.547 178.232 0.315 RESID 5 (K): CA 58.758 58.758 58.787 -0.029 RESID 5 (K): CB 32.010 32.010 31.616 0.394 RESID 5 (K): H 7.847 7.847 7.839 0.008 RESID 6 (A): N 120.295 120.295 122.173 -1.878 RESID 6 (A): HA 4.211 4.211 4.093 0.118 RESID 6 (A): C 180.834 180.834 179.682 1.152 RESID 6 (A): CA 54.903 54.903 55.114 -0.211 RESID 6 (A): CB 18.132 18.132 17.935 0.197 RESID 6 (A): H 7.975 7.975 7.946 0.029 RESID 7 (L): N 119.570 119.570 118.590 0.980 RESID 7 (L): HA 4.172 4.172 4.073 0.099 RESID 7 (L): C 178.431 178.431 178.705 -0.274 RESID 7 (L): CA 57.679 57.679 57.929 -0.250 RESID 7 (L): CB 42.035 42.035 41.150 0.885 RESID 7 (L): H 7.650 7.650 7.521 0.129 RESID 8 (E): N 119.934 119.934 118.468 1.466 RESID 8 (E): HA 3.859 3.859 4.064 -0.205 RESID 8 (E): C 179.534 179.534 178.558 0.976 RESID 8 (E): CA 60.037 60.037 59.319 0.718 RESID 8 (E): CB 29.467 29.467 28.738 0.729 RESID 8 (E): H 8.411 8.411 7.859 0.552 RESID 9 (E): N 118.234 118.234 119.190 -0.956 RESID 9 (E): HA 4.060 4.060 4.058 0.002 RESID 9 (E): C 179.596 179.596 178.890 0.706 RESID 9 (E): CA 59.330 59.330 59.367 -0.037 RESID 9 (E): CB 29.418 29.418 29.454 -0.036 RESID 9 (E): H 8.206 8.206 7.713 0.493 RESID 10 (K): N 121.042 121.042 118.974 2.068 RESID 10 (K): HA 4.183 4.183 4.140 0.043 RESID 10 (K): C 179.380 179.380 179.150 0.230 RESID 10 (K): CA 59.325 59.325 59.194 0.132 RESID 10 (K): CB 32.409 32.409 32.145 0.264 RESID 10 (K): H 7.931 7.931 7.542 0.389 RESID 11 (V): N 118.662 118.662 119.921 -1.259 RESID 11 (V): HA 3.814 3.814 3.875 -0.061 RESID 11 (V): C 178.845 178.845 178.083 0.762 RESID 11 (V): CA 66.988 66.988 65.362 1.625 RESID 11 (V): CB 31.654 31.654 31.075 0.579 RESID 11 (V): H 8.371 8.371 7.577 0.794 RESID 12 (K): N 123.188 123.188 120.026 3.162 RESID 12 (K): HA 4.226 4.226 3.910 0.316 RESID 12 (K): C 179.098 179.098 178.366 0.732 RESID 12 (K): CA 59.483 59.483 59.343 0.140 RESID 12 (K): CB 32.206 32.206 32.330 -0.124 RESID 12 (K): H 8.276 8.276 7.535 0.741 RESID 13 (A): N 121.169 121.169 121.536 -0.367 RESID 13 (A): HA 4.258 4.258 4.055 0.203 RESID 13 (A): C 180.169 180.169 179.731 0.438 RESID 13 (A): CA 54.636 54.636 54.783 -0.147 RESID 13 (A): CB 18.107 18.107 18.206 -0.099 RESID 13 (A): H 7.829 7.829 7.449 0.380 RESID 14 (L): N 118.104 118.104 118.276 -0.172 RESID 14 (L): HA 4.156 4.156 4.010 0.146 RESID 14 (L): C 177.614 177.614 177.874 -0.260 RESID 14 (L): CA 56.605 56.605 57.102 -0.497 RESID 14 (L): CB 42.795 42.795 41.904 0.891 RESID 14 (L): H 7.781 7.781 7.355 0.426 RESID 15 (E): N 120.632 120.632 118.906 1.726 RESID 15 (E): HA 3.367 3.367 3.384 -0.017 RESID 15 (E): C 178.243 178.243 178.624 -0.381 RESID 15 (E): CA 60.586 60.586 59.477 1.109 RESID 15 (E): CB 29.829 29.829 28.883 0.946 RESID 15 (E): H 7.873 7.873 7.211 0.662 RESID 16 (E): N 115.775 115.775 116.835 -1.060 RESID 16 (E): HA 3.959 3.959 4.037 -0.078 RESID 16 (E): C 179.006 179.006 178.711 0.295 RESID 16 (E): CA 59.092 59.092 59.013 0.079 RESID 16 (E): CB 29.353 29.353 29.338 0.015 RESID 16 (E): H 7.926 7.926 7.691 0.235 RESID 17 (K): N 118.801 118.801 119.539 -0.738 RESID 17 (K): HA 4.094 4.094 4.101 -0.007 RESID 17 (K): C 178.853 178.853 178.786 0.067 RESID 17 (K): CA 58.471 58.471 58.819 -0.348 RESID 17 (K): CB 32.362 32.362 31.834 0.528 RESID 17 (K): H 7.518 7.518 7.500 0.018 RESID 18 (V): N 118.034 118.034 120.294 -2.260 RESID 18 (V): HA 3.512 3.512 3.649 -0.137 RESID 18 (V): C 178.362 178.362 177.737 0.625 RESID 18 (V): CA 66.019 66.019 66.232 -0.213 RESID 18 (V): CB 31.649 31.649 31.579 0.070 RESID 18 (V): H 8.048 8.048 7.453 0.595 RESID 19 (K): N 118.427 118.427 117.917 0.510 RESID 19 (K): HA 4.010 4.010 4.276 -0.266 RESID 19 (K): C 177.706 177.706 177.404 0.302 RESID 19 (K): CA 58.985 58.985 58.411 0.574 RESID 19 (K): CB 32.424 32.424 31.933 0.491 RESID 19 (K): H 8.008 8.008 7.389 0.619 RESID 20 (A): N 119.177 119.177 120.075 -0.898 RESID 20 (A): HA 4.316 4.316 4.233 0.083 RESID 20 (A): C 178.269 178.269 179.019 -0.750 RESID 20 (A): CA 52.631 52.631 53.902 -1.271 RESID 20 (A): CB 19.133 19.133 18.799 0.334 RESID 20 (A): H 7.259 7.259 7.530 -0.271 RESID 21 (L): N 118.596 118.596 114.111 4.485 RESID 21 (L): HA 4.261 4.261 4.312 -0.051 RESID 21 (L): C 177.732 177.732 176.903 0.829 RESID 21 (L): CA 55.657 55.657 55.498 0.159 RESID 21 (L): CB 43.133 43.133 42.401 0.732 RESID 21 (L): H 7.373 7.373 7.231 0.142 RESID 22 (G): N 107.926 107.926 104.617 3.309 RESID 22 (G): C 173.362 173.362 172.423 0.939 RESID 22 (G): CA 45.197 45.197 44.437 0.760 RESID 22 (G): H 8.144 8.144 7.129 1.015 RESID 23 (G): N 108.242 108.242 105.196 3.046 RESID 23 (G): C 174.110 174.110 173.255 0.855 RESID 23 (G): CA 44.684 44.684 45.219 -0.535 RESID 23 (G): H 8.157 8.157 8.204 -0.047 RESID 24 (G): N 106.969 106.969 107.950 -0.981 RESID 24 (G): C 175.172 175.172 174.786 0.386 RESID 24 (G): CA 44.439 44.439 45.356 -0.917 RESID 24 (G): H 8.466 8.466 8.692 -0.226 RESID 25 (G): N 108.946 108.946 109.266 -0.320 RESID 25 (G): C 176.321 176.321 175.202 1.119 RESID 25 (G): CA 47.099 47.099 45.344 1.755 RESID 25 (G): H 8.618 8.618 7.963 0.655 RESID 26 (R): N 123.559 123.559 121.322 2.237 RESID 26 (R): HA 4.279 4.279 4.337 -0.058 RESID 26 (R): C 178.076 178.076 178.213 -0.137 RESID 26 (R): CA 57.915 57.915 58.026 -0.111 RESID 26 (R): CB 29.910 29.910 30.174 -0.264 RESID 26 (R): H 8.789 8.789 8.416 0.373 RESID 27 (I): N 118.726 118.726 120.733 -2.007 RESID 27 (I): HA 3.786 3.786 3.820 -0.034 RESID 27 (I): C 177.639 177.639 177.822 -0.183 RESID 27 (I): CA 63.624 63.624 64.464 -0.840 RESID 27 (I): CB 36.955 36.955 37.035 -0.080 RESID 27 (I): H 7.762 7.762 8.026 -0.264 RESID 28 (E): N 119.843 119.843 119.546 0.297 RESID 28 (E): HA 4.013 4.013 3.917 0.096 RESID 28 (E): C 179.447 179.447 178.454 0.993 RESID 28 (E): CA 59.583 59.583 59.548 0.035 RESID 28 (E): CB 29.060 29.060 28.730 0.330 RESID 28 (E): H 7.867 7.867 8.768 -0.901 RESID 29 (E): N 118.447 118.447 119.454 -1.007 RESID 29 (E): HA 4.087 4.087 4.108 -0.021 RESID 29 (E): C 179.310 179.310 178.951 0.359 RESID 29 (E): CA 59.280 59.280 58.449 0.831 RESID 29 (E): CB 29.336 29.336 29.287 0.049 RESID 29 (E): H 7.755 7.755 7.741 0.014 RESID 30 (L): N 121.135 121.135 120.353 0.782 RESID 30 (L): HA 4.096 4.096 3.985 0.111 RESID 30 (L): C 178.928 178.928 178.513 0.415 RESID 30 (L): CA 58.105 58.105 58.329 -0.224 RESID 30 (L): CB 41.680 41.680 42.086 -0.406 RESID 30 (L): H 7.785 7.785 7.583 0.202 RESID 31 (K): N 119.130 119.130 117.642 1.488 RESID 31 (K): HA 3.870 3.870 4.121 -0.251 RESID 31 (K): C 179.104 179.104 178.948 0.156 RESID 31 (K): CA 60.716 60.716 59.455 1.261 RESID 31 (K): CB 32.256 32.256 31.822 0.434 RESID 31 (K): H 8.413 8.413 7.703 0.710 RESID 32 (K): N 119.200 119.200 119.800 -0.600 RESID 32 (K): HA 4.102 4.102 3.992 0.110 RESID 32 (K): C 179.420 179.420 179.044 0.376 RESID 32 (K): CA 59.457 59.457 59.535 -0.078 RESID 32 (K): CB 32.266 32.266 32.234 0.032 RESID 32 (K): H 7.826 7.826 7.520 0.306 RESID 33 (K): N 120.322 120.322 119.022 1.300 RESID 33 (K): HA 4.163 4.163 4.033 0.130 RESID 33 (K): C 179.174 179.174 178.919 0.255 RESID 33 (K): CA 58.748 58.748 59.107 -0.359 RESID 33 (K): CB 31.739 31.739 32.389 -0.649 RESID 33 (K): H 8.003 8.003 7.472 0.531 RESID 34 (Y): N 120.223 120.223 119.110 1.113 RESID 34 (Y): HA 4.056 4.056 4.108 -0.052 RESID 34 (Y): C 176.356 176.356 177.612 -1.256 RESID 34 (Y): CA 61.055 61.055 61.590 -0.535 RESID 34 (Y): CB 38.027 38.027 38.321 -0.294 RESID 34 (Y): H 8.614 8.614 7.596 1.018 RESID 35 (E): N 118.813 118.813 117.709 1.104 RESID 35 (E): HA 3.725 3.725 3.957 -0.232 RESID 35 (E): C 179.787 179.787 178.376 1.411 RESID 35 (E): CA 59.439 59.439 59.676 -0.237 RESID 35 (E): CB 29.128 29.128 28.649 0.479 RESID 35 (E): H 8.103 8.103 8.075 0.028 RESID 36 (E): N 119.670 119.670 120.259 -0.589 RESID 36 (E): HA 4.014 4.014 4.100 -0.086 RESID 36 (E): C 179.295 179.295 178.647 0.648 RESID 36 (E): CA 59.263 59.263 59.227 0.036 RESID 36 (E): CB 29.569 29.569 29.704 -0.135 RESID 36 (E): H 8.028 8.028 7.701 0.327 RESID 37 (L): N 121.416 121.416 120.203 1.213 RESID 37 (L): HA 4.019 4.019 4.016 0.003 RESID 37 (L): C 178.277 178.277 179.073 -0.796 RESID 37 (L): CA 57.840 57.840 57.911 -0.071 RESID 37 (L): CB 41.629 41.629 41.426 0.203 RESID 37 (L): H 8.176 8.176 7.348 0.828 RESID 38 (K): N 118.998 118.998 117.715 1.283 RESID 38 (K): HA 3.660 3.660 3.895 -0.235 RESID 38 (K): C 178.923 178.923 178.975 -0.052 RESID 38 (K): CA 60.400 60.400 60.048 0.352 RESID 38 (K): CB 32.062 32.062 32.032 0.030 RESID 38 (K): H 8.260 8.260 7.562 0.698 RESID 39 (K): N 118.070 118.070 117.853 0.217 RESID 39 (K): HA 4.080 4.080 4.079 0.001 RESID 39 (K): C 178.687 178.687 178.932 -0.245 RESID 39 (K): CA 58.936 58.936 59.353 -0.417 RESID 39 (K): CB 32.149 32.149 32.027 0.122 RESID 39 (K): H 7.380 7.380 7.671 -0.291 RESID 40 (K): N 118.894 118.894 119.475 -0.581 RESID 40 (K): HA 4.059 4.059 4.095 -0.036 RESID 40 (K): C 179.758 179.758 179.155 0.603 RESID 40 (K): CA 59.062 59.062 59.446 -0.384 RESID 40 (K): CB 32.388 32.388 32.129 0.259 RESID 40 (K): H 7.919 7.919 7.413 0.506 RESID 41 (I): N 118.270 118.270 119.056 -0.786 RESID 41 (I): HA 3.697 3.697 3.763 -0.066 RESID 41 (I): C 178.211 178.211 177.014 1.197 RESID 41 (I): CA 64.714 64.714 64.782 -0.068 RESID 41 (I): CB 37.839 37.839 37.744 0.095 RESID 41 (I): H 8.199 8.199 7.347 0.852 RESID 42 (E): N 120.117 120.117 117.392 2.725 RESID 42 (E): HA 4.091 4.091 4.067 0.024 RESID 42 (E): C 178.736 178.736 177.515 1.221 RESID 42 (E): CA 58.880 58.880 58.556 0.324 RESID 42 (E): CB 29.391 29.391 30.104 -0.713 RESID 42 (E): H 7.738 7.738 7.620 0.118 RESID 43 (E): N 117.194 117.194 115.705 1.489 RESID 43 (E): HA 4.299 4.299 4.192 0.107 RESID 43 (E): C 177.658 177.658 177.570 0.088 RESID 43 (E): CA 56.793 56.793 57.413 -0.620 RESID 43 (E): CB 29.933 29.933 29.996 -0.063 RESID 43 (E): H 7.698 7.698 7.578 0.120 RESID 44 (L): N 120.812 120.812 117.460 3.352 RESID 44 (L): HA 4.239 4.239 4.566 -0.327 RESID 44 (L): C 178.682 178.682 176.196 2.486 RESID 44 (L): CA 56.496 56.496 54.742 1.754 RESID 44 (L): CB 42.647 42.647 43.165 -0.518 RESID 44 (L): H 7.593 7.593 7.302 0.291 RESID 45 (G): N 108.681 108.681 107.854 0.827 RESID 45 (G): C 174.957 174.957 174.535 0.422 RESID 45 (G): CA 46.086 46.086 45.157 0.929 RESID 45 (G): H 8.234 8.234 8.435 -0.201 RESID 46 (G): N 108.057 108.057 109.623 -1.566 RESID 46 (G): C 174.777 174.777 173.958 0.819 RESID 46 (G): CA 45.364 45.364 44.601 0.763 RESID 46 (G): H 8.182 8.182 7.971 0.211 RESID 47 (G): N 108.494 108.494 104.126 4.368 RESID 47 (G): C 174.572 174.572 174.250 0.322 RESID 47 (G): CA 45.155 45.155 44.406 0.749 RESID 47 (G): H 8.087 8.087 8.037 0.050 RESID 48 (G): N 108.285 108.285 110.532 -2.247 RESID 48 (G): C 174.495 174.495 175.400 -0.905 RESID 48 (G): CA 45.454 45.454 45.357 0.097 RESID 48 (G): H 8.323 8.323 8.583 -0.260 RESID 49 (E): N 121.070 121.070 120.948 0.122 RESID 49 (E): HA 4.417 4.417 4.424 -0.007 RESID 49 (E): C 177.226 177.226 178.109 -0.883 RESID 49 (E): CA 56.571 56.571 57.199 -0.628 RESID 49 (E): CB 29.666 29.666 30.078 -0.412 RESID 49 (E): H 8.483 8.483 8.403 0.080 RESID 50 (V): N 121.794 121.794 118.013 3.781 RESID 50 (V): HA 3.781 3.781 3.655 0.126 RESID 50 (V): C 176.860 176.860 177.716 -0.856 RESID 50 (V): CA 65.080 65.080 65.877 -0.797 RESID 50 (V): CB 32.253 32.253 31.364 0.888 RESID 50 (V): H 8.068 8.068 8.208 -0.140 RESID 51 (K): N 120.593 120.593 119.663 0.930 RESID 51 (K): HA 4.207 4.207 4.097 0.110 RESID 51 (K): C 178.667 178.667 178.718 -0.051 RESID 51 (K): CA 59.335 59.335 59.297 0.038 RESID 51 (K): CB 32.258 32.258 31.617 0.641 RESID 51 (K): H 8.253 8.253 8.396 -0.143 RESID 52 (K): N 117.572 117.572 120.523 -2.951 RESID 52 (K): HA 4.168 4.168 4.047 0.121 RESID 52 (K): C 179.248 179.248 178.696 0.552 RESID 52 (K): CA 59.014 59.014 59.396 -0.382 RESID 52 (K): CB 32.180 32.180 32.410 -0.230 RESID 52 (K): H 7.629 7.629 7.617 0.012 RESID 53 (V): N 119.059 119.059 118.945 0.114 RESID 53 (V): HA 3.792 3.792 3.643 0.149 RESID 53 (V): C 177.987 177.987 177.672 0.315 RESID 53 (V): CA 66.031 66.031 66.635 -0.604 RESID 53 (V): CB 31.371 31.371 31.450 -0.079 RESID 53 (V): H 7.638 7.638 7.518 0.120 RESID 54 (E): N 120.388 120.388 119.214 1.174 RESID 54 (E): HA 3.844 3.844 3.929 -0.085 RESID 54 (E): C 179.624 179.624 178.958 0.666 RESID 54 (E): CA 60.241 60.241 59.722 0.519 RESID 54 (E): CB 29.818 29.818 29.063 0.755 RESID 54 (E): H 8.603 8.603 7.714 0.889 RESID 55 (E): N 118.533 118.533 119.365 -0.832 RESID 55 (E): HA 4.089 4.089 4.063 0.026 RESID 55 (E): C 179.158 179.158 178.916 0.242 RESID 55 (E): CA 59.334 59.334 59.295 0.038 RESID 55 (E): CB 29.337 29.337 29.550 -0.213 RESID 55 (E): H 7.904 7.904 7.610 0.294 RESID 56 (E): N 120.258 120.258 119.335 0.923 RESID 56 (E): HA 4.100 4.100 4.024 0.076 RESID 56 (E): C 179.867 179.867 179.219 0.648 RESID 56 (E): CA 59.663 59.663 59.299 0.364 RESID 56 (E): CB 30.050 30.050 29.574 0.476 RESID 56 (E): H 7.902 7.902 7.470 0.432 RESID 57 (V): N 121.168 121.168 119.025 2.143 RESID 57 (V): HA 3.568 3.568 3.646 -0.078 RESID 57 (V): C 176.994 176.994 177.205 -0.211 RESID 57 (V): CA 66.896 66.896 64.861 2.036 RESID 57 (V): CB 31.527 31.527 31.619 -0.092 RESID 57 (V): H 8.613 8.613 7.520 1.093 RESID 58 (K): N 120.234 120.234 119.516 0.718 RESID 58 (K): HA 4.202 4.202 3.970 0.232 RESID 58 (K): C 179.131 179.131 178.721 0.410 RESID 58 (K): CA 59.587 59.587 59.589 -0.002 RESID 58 (K): CB 32.291 32.291 31.532 0.759 RESID 58 (K): H 7.810 7.810 7.575 0.234 RESID 59 (K): N 118.301 118.301 118.858 -0.557 RESID 59 (K): HA 4.093 4.093 4.047 0.046 RESID 59 (K): C 179.281 179.281 178.388 0.893 RESID 59 (K): CA 59.428 59.428 58.991 0.437 RESID 59 (K): CB 32.379 32.379 32.053 0.327 RESID 59 (K): H 7.876 7.876 7.396 0.480 RESID 60 (L): N 121.224 121.224 120.367 0.857 RESID 60 (L): HA 4.234 4.234 3.967 0.267 RESID 60 (L): C 178.636 178.636 178.617 0.019 RESID 60 (L): CA 58.157 58.157 57.805 0.352 RESID 60 (L): CB 41.634 41.634 41.276 0.358 RESID 60 (L): H 7.893 7.893 7.621 0.272 RESID 61 (E): N 118.660 118.660 117.909 0.751 RESID 61 (E): HA 3.799 3.799 4.053 -0.254 RESID 61 (E): C 179.094 179.094 178.687 0.407 RESID 61 (E): CA 60.272 60.272 59.079 1.193 RESID 61 (E): CB 30.003 30.003 28.645 1.358 RESID 61 (E): H 8.644 8.644 7.791 0.853 RESID 62 (E): N 117.555 117.555 119.423 -1.868 RESID 62 (E): HA 3.996 3.996 4.022 -0.026 RESID 62 (E): C 178.940 178.940 179.196 -0.256 RESID 62 (E): CA 59.168 59.168 59.194 -0.026 RESID 62 (E): CB 29.547 29.547 29.087 0.460 RESID 62 (E): H 7.995 7.995 7.582 0.413 RESID 63 (E): N 119.097 119.097 118.283 0.814 RESID 63 (E): HA 4.029 4.029 4.154 -0.125 RESID 63 (E): C 179.890 179.890 178.941 0.949 RESID 63 (E): CA 59.341 59.341 58.409 0.932 RESID 63 (E): CB 29.667 29.667 28.941 0.726 RESID 63 (E): H 7.983 7.983 7.718 0.265 RESID 64 (I): N 118.247 118.247 119.345 -1.098 RESID 64 (I): HA 3.720 3.720 3.764 -0.044 RESID 64 (I): C 177.858 177.858 178.605 -0.747 RESID 64 (I): CA 64.496 64.496 64.552 -0.056 RESID 64 (I): CB 37.981 37.981 37.590 0.391 RESID 64 (I): H 8.261 8.261 7.280 0.981 RESID 65 (K): N 118.693 118.693 119.129 -0.436 RESID 65 (K): HA 4.098 4.098 4.170 -0.072 RESID 65 (K): C 177.244 177.244 177.736 -0.492 RESID 65 (K): CA 58.653 58.653 58.730 -0.077 RESID 65 (K): CB 32.705 32.705 32.140 0.565 RESID 65 (K): H 7.661 7.661 7.669 -0.008 RESID 66 (K): N 116.933 116.933 118.384 -1.451 RESID 66 (K): HA 4.338 4.338 4.201 0.137 RESID 66 (K): C 176.011 176.011 176.586 -0.575 RESID 66 (K): CA 56.459 56.459 57.528 -1.069 RESID 66 (K): CB 33.131 33.131 32.878 0.253 RESID 66 (K): H 7.261 7.261 7.714 -0.453 N HA C CA CB H RESID 3 (R): 0.405 0.100 0.226 -0.084 1.491 0.361 RESID 4 (V): 0.544 0.090 -0.566 -0.699 0.754 -0.224 RESID 5 (K): 1.472 0.168 0.315 -0.029 0.394 0.008 RESID 6 (A): -1.878 0.118 1.152 -0.211 0.197 0.029 RESID 7 (L): 0.980 0.099 -0.274 -0.250 0.885 0.129 RESID 8 (E): 1.466 -0.205 0.976 0.718 0.729 0.552 RESID 9 (E): -0.956 0.002 0.706 -0.037 -0.036 0.493 RESID 10 (K): 2.068 0.043 0.230 0.132 0.264 0.389 RESID 11 (V): -1.259 -0.061 0.762 1.625 0.579 0.794 RESID 12 (K): 3.162 0.316 0.732 0.140 -0.124 0.741 RESID 13 (A): -0.367 0.203 0.438 -0.147 -0.099 0.380 RESID 14 (L): -0.172 0.146 -0.260 -0.497 0.891 0.426 RESID 15 (E): 1.726 -0.017 -0.381 1.109 0.946 0.662 RESID 16 (E): -1.060 -0.078 0.295 0.079 0.015 0.235 RESID 17 (K): -0.738 -0.007 0.067 -0.348 0.528 0.018 RESID 18 (V): -2.260 -0.137 0.625 -0.213 0.070 0.595 RESID 19 (K): 0.510 -0.266 0.302 0.574 0.491 0.619 RESID 20 (A): -0.898 0.083 -0.750 -1.271 0.334 -0.271 RESID 21 (L): 4.485 -0.051 0.829 0.159 0.732 0.142 RESID 22 (G): 3.309 ----- 0.939 0.760 ----- 1.015 RESID 23 (G): 3.046 ----- 0.855 -0.535 ----- -0.047 RESID 24 (G): -0.981 ----- 0.386 -0.917 ----- -0.226 RESID 25 (G): -0.320 ----- 1.119 1.755 ----- 0.655 RESID 26 (R): 2.237 -0.058 -0.137 -0.111 -0.264 0.373 RESID 27 (I): -2.007 -0.034 -0.183 -0.840 -0.080 -0.264 RESID 28 (E): 0.297 0.096 0.993 0.035 0.330 -0.901 RESID 29 (E): -1.007 -0.021 0.359 0.831 0.049 0.014 RESID 30 (L): 0.782 0.111 0.415 -0.224 -0.406 0.202 RESID 31 (K): 1.488 -0.251 0.156 1.261 0.434 0.710 RESID 32 (K): -0.600 0.110 0.376 -0.078 0.032 0.306 RESID 33 (K): 1.300 0.130 0.255 -0.359 -0.649 0.531 RESID 34 (Y): 1.113 -0.052 -1.256 -0.535 -0.294 1.018 RESID 35 (E): 1.104 -0.232 1.411 -0.237 0.479 0.028 RESID 36 (E): -0.589 -0.086 0.648 0.036 -0.135 0.327 RESID 37 (L): 1.213 0.003 -0.796 -0.071 0.203 0.828 RESID 38 (K): 1.283 -0.235 -0.052 0.352 0.030 0.698 RESID 39 (K): 0.217 0.001 -0.245 -0.417 0.122 -0.291 RESID 40 (K): -0.581 -0.036 0.603 -0.384 0.259 0.506 RESID 41 (I): -0.786 -0.066 1.197 -0.068 0.095 0.852 RESID 42 (E): 2.725 0.024 1.221 0.324 -0.713 0.118 RESID 43 (E): 1.489 0.107 0.088 -0.620 -0.063 0.120 RESID 44 (L): 3.352 -0.327 2.486 1.754 -0.518 0.291 RESID 45 (G): 0.827 ----- 0.422 0.929 ----- -0.201 RESID 46 (G): -1.566 ----- 0.819 0.763 ----- 0.211 RESID 47 (G): 4.368 ----- 0.322 0.749 ----- 0.050 RESID 48 (G): -2.247 ----- -0.905 0.097 ----- -0.260 RESID 49 (E): 0.122 -0.007 -0.883 -0.628 -0.412 0.080 RESID 50 (V): 3.781 0.126 -0.856 -0.797 0.888 -0.140 RESID 51 (K): 0.930 0.110 -0.051 0.038 0.641 -0.143 RESID 52 (K): -2.951 0.121 0.552 -0.382 -0.230 0.012 RESID 53 (V): 0.114 0.149 0.315 -0.604 -0.079 0.120 RESID 54 (E): 1.174 -0.085 0.666 0.519 0.755 0.889 RESID 55 (E): -0.832 0.026 0.242 0.038 -0.213 0.294 RESID 56 (E): 0.923 0.076 0.648 0.364 0.476 0.432 RESID 57 (V): 2.143 -0.078 -0.211 2.036 -0.092 1.093 RESID 58 (K): 0.718 0.232 0.410 -0.002 0.759 0.234 RESID 59 (K): -0.557 0.046 0.893 0.437 0.327 0.480 RESID 60 (L): 0.857 0.267 0.019 0.352 0.358 0.272 RESID 61 (E): 0.751 -0.254 0.407 1.193 1.358 0.853 RESID 62 (E): -1.868 -0.026 -0.256 -0.026 0.460 0.413 RESID 63 (E): 0.814 -0.125 0.949 0.932 0.726 0.265 RESID 64 (I): -1.098 -0.044 -0.747 -0.056 0.391 0.981 RESID 65 (K): -0.436 -0.072 -0.492 -0.077 0.565 -0.008 RESID 66 (K): -1.451 0.137 -0.575 -1.069 0.253 -0.453 DATA CS_STAT_INFO N RMS: 1.722 ppm Count: 64 Average Difference: -0.466 +/- 1.670 ppm DATA CS_STAT_INFO HA RMS: 0.156 ppm Count: 73 Average Difference: -0.018 +/- 0.156 ppm DATA CS_STAT_INFO C RMS: 0.722 ppm Count: 64 Average Difference: -0.280 +/- 0.670 ppm DATA CS_STAT_INFO CA RMS: 0.711 ppm Count: 65 Average Difference: -0.095 +/- 0.710 ppm DATA CS_STAT_INFO CB RMS: 0.535 ppm Count: 56 Average Difference: -0.266 +/- 0.468 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 64 Average Difference: -0.288 +/- 0.405 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.560 4.560 4.701 -0.141 RESID 2 (S): CA 58.366 58.366 58.566 -0.200 RESID 3 (R): N 125.213 125.213 123.624 1.589 RESID 3 (R): HA 4.266 4.266 4.294 -0.028 RESID 3 (R): C 178.381 178.381 175.926 2.455 RESID 3 (R): CA 58.396 58.396 57.418 0.978 RESID 3 (R): CB 30.655 30.655 30.295 0.360 RESID 3 (R): H 8.874 8.874 7.891 0.983 RESID 4 (V): N 119.320 119.320 122.308 -2.988 RESID 4 (V): HA 3.798 3.798 3.737 0.061 RESID 4 (V): C 177.004 177.004 177.320 -0.316 RESID 4 (V): CA 65.515 65.515 66.088 -0.573 RESID 4 (V): CB 31.803 31.803 31.718 0.085 RESID 4 (V): H 8.112 8.112 8.423 -0.311 RESID 5 (K): N 122.279 122.279 120.316 1.963 RESID 5 (K): HA 4.162 4.162 3.998 0.164 RESID 5 (K): C 178.547 178.547 178.222 0.325 RESID 5 (K): CA 58.758 58.758 58.914 -0.156 RESID 5 (K): CB 32.010 32.010 31.759 0.250 RESID 5 (K): H 7.847 7.847 7.599 0.248 RESID 6 (A): N 120.295 120.295 121.153 -0.858 RESID 6 (A): HA 4.211 4.211 4.038 0.173 RESID 6 (A): C 180.834 180.834 179.251 1.583 RESID 6 (A): CA 54.903 54.903 54.943 -0.040 RESID 6 (A): CB 18.132 18.132 18.170 -0.038 RESID 6 (A): H 7.975 7.975 8.063 -0.088 RESID 7 (L): N 119.570 119.570 118.292 1.278 RESID 7 (L): HA 4.172 4.172 4.060 0.112 RESID 7 (L): C 178.431 178.431 178.608 -0.177 RESID 7 (L): CA 57.679 57.679 57.734 -0.055 RESID 7 (L): CB 42.035 42.035 41.146 0.889 RESID 7 (L): H 7.650 7.650 7.672 -0.022 RESID 8 (E): N 119.934 119.934 118.499 1.435 RESID 8 (E): HA 3.859 3.859 4.069 -0.210 RESID 8 (E): C 179.534 179.534 178.568 0.966 RESID 8 (E): CA 60.037 60.037 59.297 0.740 RESID 8 (E): CB 29.467 29.467 28.754 0.713 RESID 8 (E): H 8.411 8.411 7.912 0.499 RESID 9 (E): N 118.234 118.234 119.453 -1.219 RESID 9 (E): HA 4.060 4.060 4.049 0.011 RESID 9 (E): C 179.596 179.596 178.909 0.687 RESID 9 (E): CA 59.330 59.330 59.281 0.050 RESID 9 (E): CB 29.418 29.418 29.485 -0.067 RESID 9 (E): H 8.206 8.206 7.669 0.537 RESID 10 (K): N 121.042 121.042 118.868 2.174 RESID 10 (K): HA 4.183 4.183 4.145 0.038 RESID 10 (K): C 179.380 179.380 179.135 0.245 RESID 10 (K): CA 59.325 59.325 59.157 0.168 RESID 10 (K): CB 32.409 32.409 32.188 0.221 RESID 10 (K): H 7.931 7.931 7.561 0.370 RESID 11 (V): N 118.662 118.662 120.176 -1.514 RESID 11 (V): HA 3.814 3.814 3.827 -0.013 RESID 11 (V): C 178.845 178.845 177.997 0.848 RESID 11 (V): CA 66.988 66.988 66.402 0.586 RESID 11 (V): CB 31.654 31.654 31.655 -0.001 RESID 11 (V): H 8.371 8.371 7.583 0.788 RESID 12 (K): N 123.188 123.188 119.955 3.233 RESID 12 (K): HA 4.226 4.226 4.131 0.095 RESID 12 (K): C 179.098 179.098 178.452 0.646 RESID 12 (K): CA 59.483 59.483 59.116 0.367 RESID 12 (K): CB 32.206 32.206 32.445 -0.239 RESID 12 (K): H 8.276 8.276 7.518 0.758 RESID 13 (A): N 121.169 121.169 121.439 -0.270 RESID 13 (A): HA 4.258 4.258 4.061 0.197 RESID 13 (A): C 180.169 180.169 179.769 0.400 RESID 13 (A): CA 54.636 54.636 54.791 -0.155 RESID 13 (A): CB 18.107 18.107 18.218 -0.111 RESID 13 (A): H 7.829 7.829 7.449 0.380 RESID 14 (L): N 118.104 118.104 118.114 -0.010 RESID 14 (L): HA 4.156 4.156 4.001 0.155 RESID 14 (L): C 177.614 177.614 177.947 -0.333 RESID 14 (L): CA 56.605 56.605 57.176 -0.571 RESID 14 (L): CB 42.795 42.795 41.995 0.800 RESID 14 (L): H 7.781 7.781 7.517 0.264 RESID 15 (E): N 120.632 120.632 118.993 1.639 RESID 15 (E): HA 3.367 3.367 3.394 -0.027 RESID 15 (E): C 178.243 178.243 178.643 -0.400 RESID 15 (E): CA 60.586 60.586 59.673 0.913 RESID 15 (E): CB 29.829 29.829 28.968 0.861 RESID 15 (E): H 7.873 7.873 7.322 0.551 RESID 16 (E): N 115.775 115.775 117.018 -1.243 RESID 16 (E): HA 3.959 3.959 3.990 -0.031 RESID 16 (E): C 179.006 179.006 178.708 0.298 RESID 16 (E): CA 59.092 59.092 58.930 0.162 RESID 16 (E): CB 29.353 29.353 29.544 -0.191 RESID 16 (E): H 7.926 7.926 7.724 0.202 RESID 17 (K): N 118.801 118.801 119.560 -0.759 RESID 17 (K): HA 4.094 4.094 4.087 0.007 RESID 17 (K): C 178.853 178.853 178.729 0.124 RESID 17 (K): CA 58.471 58.471 58.845 -0.374 RESID 17 (K): CB 32.362 32.362 31.854 0.508 RESID 17 (K): H 7.518 7.518 7.504 0.014 RESID 18 (V): N 118.034 118.034 120.298 -2.264 RESID 18 (V): HA 3.512 3.512 3.627 -0.115 RESID 18 (V): C 178.362 178.362 177.615 0.747 RESID 18 (V): CA 66.019 66.019 66.610 -0.591 RESID 18 (V): CB 31.649 31.649 31.634 0.015 RESID 18 (V): H 8.048 8.048 7.432 0.616 RESID 19 (K): N 118.427 118.427 117.573 0.854 RESID 19 (K): HA 4.010 4.010 4.079 -0.069 RESID 19 (K): C 177.706 177.706 177.342 0.364 RESID 19 (K): CA 58.985 58.985 58.621 0.364 RESID 19 (K): CB 32.424 32.424 31.972 0.452 RESID 19 (K): H 8.008 8.008 7.423 0.585 RESID 20 (A): N 119.177 119.177 120.721 -1.544 RESID 20 (A): HA 4.316 4.316 4.271 0.045 RESID 20 (A): C 178.269 178.269 179.013 -0.744 RESID 20 (A): CA 52.631 52.631 53.369 -0.738 RESID 20 (A): CB 19.133 19.133 19.110 0.023 RESID 20 (A): H 7.259 7.259 7.447 -0.188 RESID 21 (L): N 118.596 118.596 115.611 2.985 RESID 21 (L): HA 4.261 4.261 4.213 0.048 RESID 21 (L): C 177.732 177.732 177.411 0.321 RESID 21 (L): CA 55.657 55.657 56.143 -0.486 RESID 21 (L): CB 43.133 43.133 42.373 0.760 RESID 21 (L): H 7.373 7.373 7.266 0.107 RESID 22 (G): N 107.926 107.926 104.746 3.180 RESID 22 (G): C 173.362 173.362 172.365 0.997 RESID 22 (G): CA 45.197 45.197 44.940 0.257 RESID 22 (G): H 8.144 8.144 7.482 0.662 RESID 23 (G): N 108.242 108.242 105.581 2.661 RESID 23 (G): C 174.110 174.110 172.629 1.481 RESID 23 (G): CA 44.684 44.684 44.949 -0.265 RESID 23 (G): H 8.157 8.157 8.061 0.096 RESID 24 (G): N 106.969 106.969 109.785 -2.816 RESID 24 (G): C 175.172 175.172 174.789 0.383 RESID 24 (G): CA 44.439 44.439 44.802 -0.363 RESID 24 (G): H 8.466 8.466 8.409 0.057 RESID 25 (G): N 108.946 108.946 111.364 -2.418 RESID 25 (G): C 176.321 176.321 174.446 1.875 RESID 25 (G): CA 47.099 47.099 44.865 2.234 RESID 25 (G): H 8.618 8.618 7.827 0.790 RESID 26 (R): N 123.559 123.559 122.985 0.574 RESID 26 (R): HA 4.279 4.279 4.001 0.278 RESID 26 (R): C 178.076 178.076 178.071 0.005 RESID 26 (R): CA 57.915 57.915 59.013 -1.098 RESID 26 (R): CB 29.910 29.910 30.160 -0.250 RESID 26 (R): H 8.789 8.789 8.538 0.251 RESID 27 (I): N 118.726 118.726 117.364 1.362 RESID 27 (I): HA 3.786 3.786 3.859 -0.073 RESID 27 (I): C 177.639 177.639 177.829 -0.190 RESID 27 (I): CA 63.624 63.624 63.122 0.502 RESID 27 (I): CB 36.955 36.955 36.746 0.209 RESID 27 (I): H 7.762 7.762 8.151 -0.389 RESID 28 (E): N 119.843 119.843 119.971 -0.128 RESID 28 (E): HA 4.013 4.013 3.987 0.026 RESID 28 (E): C 179.447 179.447 179.086 0.361 RESID 28 (E): CA 59.583 59.583 59.845 -0.262 RESID 28 (E): CB 29.060 29.060 29.435 -0.375 RESID 28 (E): H 7.867 7.867 7.731 0.136 RESID 29 (E): N 118.447 118.447 119.268 -0.821 RESID 29 (E): HA 4.087 4.087 4.033 0.054 RESID 29 (E): C 179.310 179.310 179.212 0.098 RESID 29 (E): CA 59.280 59.280 58.895 0.385 RESID 29 (E): CB 29.336 29.336 29.462 -0.126 RESID 29 (E): H 7.755 7.755 7.935 -0.180 RESID 30 (L): N 121.135 121.135 119.738 1.397 RESID 30 (L): HA 4.096 4.096 4.008 0.088 RESID 30 (L): C 178.928 178.928 178.411 0.517 RESID 30 (L): CA 58.105 58.105 58.199 -0.094 RESID 30 (L): CB 41.680 41.680 42.059 -0.379 RESID 30 (L): H 7.785 7.785 7.609 0.176 RESID 31 (K): N 119.130 119.130 117.907 1.223 RESID 31 (K): HA 3.870 3.870 4.113 -0.243 RESID 31 (K): C 179.104 179.104 179.011 0.093 RESID 31 (K): CA 60.716 60.716 59.226 1.490 RESID 31 (K): CB 32.256 32.256 31.883 0.373 RESID 31 (K): H 8.413 8.413 7.510 0.903 RESID 32 (K): N 119.200 119.200 118.770 0.430 RESID 32 (K): HA 4.102 4.102 4.024 0.078 RESID 32 (K): C 179.420 179.420 178.967 0.453 RESID 32 (K): CA 59.457 59.457 58.494 0.963 RESID 32 (K): CB 32.266 32.266 31.640 0.626 RESID 32 (K): H 7.826 7.826 7.545 0.281 RESID 33 (K): N 120.322 120.322 119.411 0.911 RESID 33 (K): HA 4.163 4.163 4.040 0.123 RESID 33 (K): C 179.174 179.174 178.950 0.224 RESID 33 (K): CA 58.748 58.748 59.140 -0.392 RESID 33 (K): CB 31.739 31.739 32.248 -0.509 RESID 33 (K): H 8.003 8.003 7.581 0.422 RESID 34 (Y): N 120.223 120.223 117.851 2.372 RESID 34 (Y): HA 4.056 4.056 4.171 -0.115 RESID 34 (Y): C 176.356 176.356 177.760 -1.404 RESID 34 (Y): CA 61.055 61.055 61.246 -0.191 RESID 34 (Y): CB 38.027 38.027 38.119 -0.092 RESID 34 (Y): H 8.614 8.614 7.497 1.117 RESID 35 (E): N 118.813 118.813 117.337 1.476 RESID 35 (E): HA 3.725 3.725 3.933 -0.208 RESID 35 (E): C 179.787 179.787 178.900 0.887 RESID 35 (E): CA 59.439 59.439 60.125 -0.686 RESID 35 (E): CB 29.128 29.128 29.123 0.005 RESID 35 (E): H 8.103 8.103 7.847 0.256 RESID 36 (E): N 119.670 119.670 119.794 -0.124 RESID 36 (E): HA 4.014 4.014 4.098 -0.084 RESID 36 (E): C 179.295 179.295 179.053 0.242 RESID 36 (E): CA 59.263 59.263 59.356 -0.093 RESID 36 (E): CB 29.569 29.569 29.242 0.327 RESID 36 (E): H 8.028 8.028 7.677 0.351 RESID 37 (L): N 121.416 121.416 117.755 3.661 RESID 37 (L): HA 4.019 4.019 4.007 0.012 RESID 37 (L): C 178.277 178.277 178.855 -0.578 RESID 37 (L): CA 57.840 57.840 57.540 0.300 RESID 37 (L): CB 41.629 41.629 41.651 -0.022 RESID 37 (L): H 8.176 8.176 7.381 0.795 RESID 38 (K): N 118.998 118.998 117.952 1.046 RESID 38 (K): HA 3.660 3.660 3.972 -0.312 RESID 38 (K): C 178.923 178.923 179.078 -0.155 RESID 38 (K): CA 60.400 60.400 58.993 1.407 RESID 38 (K): CB 32.062 32.062 32.032 0.030 RESID 38 (K): H 8.260 8.260 7.591 0.669 RESID 39 (K): N 118.070 118.070 119.089 -1.019 RESID 39 (K): HA 4.080 4.080 4.054 0.026 RESID 39 (K): C 178.687 178.687 178.926 -0.239 RESID 39 (K): CA 58.936 58.936 59.341 -0.405 RESID 39 (K): CB 32.149 32.149 32.126 0.023 RESID 39 (K): H 7.380 7.380 7.521 -0.141 RESID 40 (K): N 118.894 118.894 118.483 0.411 RESID 40 (K): HA 4.059 4.059 4.048 0.011 RESID 40 (K): C 179.758 179.758 179.061 0.697 RESID 40 (K): CA 59.062 59.062 59.356 -0.294 RESID 40 (K): CB 32.388 32.388 32.307 0.081 RESID 40 (K): H 7.919 7.919 7.454 0.465 RESID 41 (I): N 118.270 118.270 117.362 0.908 RESID 41 (I): HA 3.697 3.697 3.818 -0.121 RESID 41 (I): C 178.211 178.211 177.019 1.192 RESID 41 (I): CA 64.714 64.714 63.930 0.784 RESID 41 (I): CB 37.839 37.839 38.013 -0.173 RESID 41 (I): H 8.199 8.199 7.336 0.863 RESID 42 (E): N 120.117 120.117 117.285 2.832 RESID 42 (E): HA 4.091 4.091 4.040 0.051 RESID 42 (E): C 178.736 178.736 177.588 1.148 RESID 42 (E): CA 58.880 58.880 58.679 0.201 RESID 42 (E): CB 29.391 29.391 30.202 -0.811 RESID 42 (E): H 7.738 7.738 7.600 0.138 RESID 43 (E): N 117.194 117.194 115.596 1.598 RESID 43 (E): HA 4.299 4.299 4.237 0.062 RESID 43 (E): C 177.658 177.658 177.375 0.283 RESID 43 (E): CA 56.793 56.793 56.734 0.058 RESID 43 (E): CB 29.933 29.933 29.891 0.042 RESID 43 (E): H 7.698 7.698 7.543 0.155 RESID 44 (L): N 120.812 120.812 122.972 -2.160 RESID 44 (L): HA 4.239 4.239 4.177 0.062 RESID 44 (L): C 178.682 178.682 176.976 1.706 RESID 44 (L): CA 56.496 56.496 55.539 0.957 RESID 44 (L): CB 42.647 42.647 42.435 0.212 RESID 44 (L): H 7.593 7.593 7.232 0.361 RESID 45 (G): N 108.681 108.681 111.964 -3.283 RESID 45 (G): C 174.957 174.957 174.605 0.352 RESID 45 (G): CA 46.086 46.086 44.531 1.555 RESID 45 (G): H 8.234 8.234 8.599 -0.365 RESID 46 (G): N 108.057 108.057 114.557 -6.500 RESID 46 (G): C 174.777 174.777 173.479 1.298 RESID 46 (G): CA 45.364 45.364 44.995 0.369 RESID 46 (G): H 8.182 8.182 8.169 0.013 RESID 47 (G): N 108.494 108.494 109.124 -0.630 RESID 47 (G): C 174.572 174.572 173.885 0.687 RESID 47 (G): CA 45.155 45.155 44.858 0.297 RESID 47 (G): H 8.087 8.087 7.676 0.411 RESID 48 (G): N 108.285 108.285 108.905 -0.620 RESID 48 (G): C 174.495 174.495 175.745 -1.250 RESID 48 (G): CA 45.454 45.454 45.797 -0.343 RESID 48 (G): H 8.323 8.323 8.314 0.009 RESID 49 (E): N 121.070 121.070 122.075 -1.005 RESID 49 (E): HA 4.417 4.417 4.264 0.153 RESID 49 (E): C 177.226 177.226 178.178 -0.952 RESID 49 (E): CA 56.571 56.571 57.138 -0.567 RESID 49 (E): CB 29.666 29.666 29.749 -0.083 RESID 49 (E): H 8.483 8.483 8.170 0.313 RESID 50 (V): N 121.794 121.794 119.888 1.906 RESID 50 (V): HA 3.781 3.781 3.674 0.107 RESID 50 (V): C 176.860 176.860 177.215 -0.355 RESID 50 (V): CA 65.080 65.080 65.498 -0.418 RESID 50 (V): CB 32.253 32.253 31.724 0.529 RESID 50 (V): H 8.068 8.068 7.968 0.100 RESID 51 (K): N 120.593 120.593 118.702 1.891 RESID 51 (K): HA 4.207 4.207 4.110 0.097 RESID 51 (K): C 178.667 178.667 178.911 -0.244 RESID 51 (K): CA 59.335 59.335 59.256 0.079 RESID 51 (K): CB 32.258 32.258 31.883 0.375 RESID 51 (K): H 8.253 8.253 7.440 0.813 RESID 52 (K): N 117.572 117.572 119.962 -2.390 RESID 52 (K): HA 4.168 4.168 4.052 0.116 RESID 52 (K): C 179.248 179.248 178.835 0.413 RESID 52 (K): CA 59.014 59.014 59.528 -0.514 RESID 52 (K): CB 32.180 32.180 32.229 -0.049 RESID 52 (K): H 7.629 7.629 7.415 0.214 RESID 53 (V): N 119.059 119.059 118.570 0.489 RESID 53 (V): HA 3.792 3.792 3.735 0.057 RESID 53 (V): C 177.987 177.987 177.963 0.024 RESID 53 (V): CA 66.031 66.031 65.670 0.361 RESID 53 (V): CB 31.371 31.371 30.986 0.385 RESID 53 (V): H 7.638 7.638 7.682 -0.044 RESID 54 (E): N 120.388 120.388 120.186 0.202 RESID 54 (E): HA 3.844 3.844 3.907 -0.063 RESID 54 (E): C 179.624 179.624 179.145 0.479 RESID 54 (E): CA 60.241 60.241 60.120 0.121 RESID 54 (E): CB 29.818 29.818 29.278 0.540 RESID 54 (E): H 8.603 8.603 7.640 0.963 RESID 55 (E): N 118.533 118.533 118.842 -0.309 RESID 55 (E): HA 4.089 4.089 4.034 0.055 RESID 55 (E): C 179.158 179.158 179.079 0.079 RESID 55 (E): CA 59.334 59.334 59.148 0.186 RESID 55 (E): CB 29.337 29.337 29.528 -0.191 RESID 55 (E): H 7.904 7.904 7.613 0.291 RESID 56 (E): N 120.258 120.258 119.255 1.003 RESID 56 (E): HA 4.100 4.100 4.026 0.074 RESID 56 (E): C 179.867 179.867 179.208 0.659 RESID 56 (E): CA 59.663 59.663 59.303 0.360 RESID 56 (E): CB 30.050 30.050 29.498 0.552 RESID 56 (E): H 7.902 7.902 7.429 0.473 RESID 57 (V): N 121.168 121.168 119.131 2.037 RESID 57 (V): HA 3.568 3.568 3.610 -0.042 RESID 57 (V): C 176.994 176.994 177.169 -0.175 RESID 57 (V): CA 66.896 66.896 64.652 2.244 RESID 57 (V): CB 31.527 31.527 31.553 -0.026 RESID 57 (V): H 8.613 8.613 7.509 1.104 RESID 58 (K): N 120.234 120.234 119.627 0.607 RESID 58 (K): HA 4.202 4.202 3.973 0.229 RESID 58 (K): C 179.131 179.131 178.691 0.440 RESID 58 (K): CA 59.587 59.587 59.540 0.047 RESID 58 (K): CB 32.291 32.291 31.567 0.724 RESID 58 (K): H 7.810 7.810 7.478 0.332 RESID 59 (K): N 118.301 118.301 119.187 -0.886 RESID 59 (K): HA 4.093 4.093 4.038 0.055 RESID 59 (K): C 179.281 179.281 178.375 0.906 RESID 59 (K): CA 59.428 59.428 58.993 0.435 RESID 59 (K): CB 32.379 32.379 31.919 0.460 RESID 59 (K): H 7.876 7.876 7.400 0.476 RESID 60 (L): N 121.224 121.224 120.284 0.940 RESID 60 (L): HA 4.234 4.234 3.979 0.255 RESID 60 (L): C 178.636 178.636 178.811 -0.175 RESID 60 (L): CA 58.157 58.157 57.816 0.341 RESID 60 (L): CB 41.634 41.634 41.180 0.454 RESID 60 (L): H 7.893 7.893 7.397 0.496 RESID 61 (E): N 118.660 118.660 118.021 0.639 RESID 61 (E): HA 3.799 3.799 4.072 -0.273 RESID 61 (E): C 179.094 179.094 178.747 0.347 RESID 61 (E): CA 60.272 60.272 58.965 1.307 RESID 61 (E): CB 30.003 30.003 28.637 1.366 RESID 61 (E): H 8.644 8.644 7.785 0.859 RESID 62 (E): N 117.555 117.555 119.927 -2.372 RESID 62 (E): HA 3.996 3.996 3.980 0.016 RESID 62 (E): C 178.940 178.940 179.077 -0.137 RESID 62 (E): CA 59.168 59.168 59.471 -0.303 RESID 62 (E): CB 29.547 29.547 29.316 0.231 RESID 62 (E): H 7.995 7.995 7.510 0.485 RESID 63 (E): N 119.097 119.097 118.197 0.900 RESID 63 (E): HA 4.029 4.029 4.105 -0.076 RESID 63 (E): C 179.890 179.890 179.094 0.796 RESID 63 (E): CA 59.341 59.341 58.763 0.578 RESID 63 (E): CB 29.667 29.667 28.930 0.737 RESID 63 (E): H 7.983 7.983 7.733 0.250 RESID 64 (I): N 118.247 118.247 117.735 0.512 RESID 64 (I): HA 3.720 3.720 3.896 -0.176 RESID 64 (I): C 177.858 177.858 177.569 0.289 RESID 64 (I): CA 64.496 64.496 63.940 0.557 RESID 64 (I): CB 37.981 37.981 37.498 0.483 RESID 64 (I): H 8.261 8.261 7.217 1.044 RESID 65 (K): N 118.693 118.693 118.269 0.424 RESID 65 (K): HA 4.098 4.098 4.184 -0.086 RESID 65 (K): C 177.244 177.244 177.668 -0.424 RESID 65 (K): CA 58.653 58.653 57.798 0.855 RESID 65 (K): CB 32.705 32.705 32.159 0.546 RESID 65 (K): H 7.661 7.661 7.631 0.030 RESID 66 (K): N 116.933 116.933 117.557 -0.624 RESID 66 (K): HA 4.338 4.338 4.168 0.170 RESID 66 (K): C 176.011 176.011 177.469 -1.458 RESID 66 (K): CA 56.459 56.459 57.711 -1.252 RESID 66 (K): CB 33.131 33.131 32.748 0.383 RESID 66 (K): H 7.261 7.261 7.565 -0.304 N HA C CA CB H RESID 3 (R): 1.589 -0.028 2.455 0.978 0.360 0.983 RESID 4 (V): -2.988 0.061 -0.316 -0.573 0.085 -0.311 RESID 5 (K): 1.963 0.164 0.325 -0.156 0.250 0.248 RESID 6 (A): -0.858 0.173 1.583 -0.040 -0.038 -0.088 RESID 7 (L): 1.278 0.112 -0.177 -0.055 0.889 -0.022 RESID 8 (E): 1.435 -0.210 0.966 0.740 0.713 0.499 RESID 9 (E): -1.219 0.011 0.687 0.050 -0.067 0.537 RESID 10 (K): 2.174 0.038 0.245 0.168 0.221 0.370 RESID 11 (V): -1.514 -0.013 0.848 0.586 -0.001 0.788 RESID 12 (K): 3.233 0.095 0.646 0.367 -0.239 0.758 RESID 13 (A): -0.270 0.197 0.400 -0.155 -0.111 0.380 RESID 14 (L): -0.010 0.155 -0.333 -0.571 0.800 0.264 RESID 15 (E): 1.639 -0.027 -0.400 0.913 0.861 0.551 RESID 16 (E): -1.243 -0.031 0.298 0.162 -0.191 0.202 RESID 17 (K): -0.759 0.007 0.124 -0.374 0.508 0.014 RESID 18 (V): -2.264 -0.115 0.747 -0.591 0.015 0.616 RESID 19 (K): 0.854 -0.069 0.364 0.364 0.452 0.585 RESID 20 (A): -1.544 0.045 -0.744 -0.738 0.023 -0.188 RESID 21 (L): 2.985 0.048 0.321 -0.486 0.760 0.107 RESID 22 (G): 3.180 ----- 0.997 0.257 ----- 0.662 RESID 23 (G): 2.661 ----- 1.481 -0.265 ----- 0.096 RESID 24 (G): -2.816 ----- 0.383 -0.363 ----- 0.057 RESID 25 (G): -2.418 ----- 1.875 2.234 ----- 0.790 RESID 26 (R): 0.574 0.278 0.005 -1.098 -0.250 0.251 RESID 27 (I): 1.362 -0.073 -0.190 0.502 0.209 -0.389 RESID 28 (E): -0.128 0.026 0.361 -0.262 -0.375 0.136 RESID 29 (E): -0.821 0.054 0.098 0.385 -0.126 -0.180 RESID 30 (L): 1.397 0.088 0.517 -0.094 -0.379 0.176 RESID 31 (K): 1.223 -0.243 0.093 1.490 0.373 0.903 RESID 32 (K): 0.430 0.078 0.453 0.963 0.626 0.281 RESID 33 (K): 0.911 0.123 0.224 -0.392 -0.509 0.422 RESID 34 (Y): 2.372 -0.115 -1.404 -0.191 -0.092 1.117 RESID 35 (E): 1.476 -0.208 0.887 -0.686 0.005 0.256 RESID 36 (E): -0.124 -0.084 0.242 -0.093 0.327 0.351 RESID 37 (L): 3.661 0.012 -0.578 0.300 -0.022 0.795 RESID 38 (K): 1.046 -0.312 -0.155 1.407 0.030 0.669 RESID 39 (K): -1.019 0.026 -0.239 -0.405 0.023 -0.141 RESID 40 (K): 0.411 0.011 0.697 -0.294 0.081 0.465 RESID 41 (I): 0.908 -0.121 1.192 0.784 -0.173 0.863 RESID 42 (E): 2.832 0.051 1.148 0.201 -0.811 0.138 RESID 43 (E): 1.598 0.062 0.283 0.058 0.042 0.155 RESID 44 (L): -2.160 0.062 1.706 0.957 0.212 0.361 RESID 45 (G): -3.283 ----- 0.352 1.555 ----- -0.365 RESID 46 (G): -6.500 ----- 1.298 0.369 ----- 0.013 RESID 47 (G): -0.630 ----- 0.687 0.297 ----- 0.411 RESID 48 (G): -0.620 ----- -1.250 -0.343 ----- 0.009 RESID 49 (E): -1.005 0.153 -0.952 -0.567 -0.083 0.313 RESID 50 (V): 1.906 0.107 -0.355 -0.418 0.529 0.100 RESID 51 (K): 1.891 0.097 -0.244 0.079 0.375 0.813 RESID 52 (K): -2.390 0.116 0.413 -0.514 -0.049 0.214 RESID 53 (V): 0.489 0.057 0.024 0.361 0.385 -0.044 RESID 54 (E): 0.202 -0.063 0.479 0.121 0.540 0.963 RESID 55 (E): -0.309 0.055 0.079 0.186 -0.191 0.291 RESID 56 (E): 1.003 0.074 0.659 0.360 0.552 0.473 RESID 57 (V): 2.037 -0.042 -0.175 2.244 -0.026 1.104 RESID 58 (K): 0.607 0.229 0.440 0.047 0.724 0.332 RESID 59 (K): -0.886 0.055 0.906 0.435 0.460 0.476 RESID 60 (L): 0.940 0.255 -0.175 0.341 0.454 0.496 RESID 61 (E): 0.639 -0.273 0.347 1.307 1.366 0.859 RESID 62 (E): -2.372 0.016 -0.137 -0.303 0.231 0.485 RESID 63 (E): 0.900 -0.076 0.796 0.578 0.737 0.250 RESID 64 (I): 0.512 -0.176 0.289 0.557 0.483 1.044 RESID 65 (K): 0.424 -0.086 -0.424 0.855 0.546 0.030 RESID 66 (K): -0.624 0.170 -1.458 -1.252 0.383 -0.304 DATA CS_STAT_INFO N RMS: 1.861 ppm Count: 64 Average Difference: -0.218 +/- 1.863 ppm DATA CS_STAT_INFO HA RMS: 0.179 ppm Count: 73 Average Difference: -0.054 +/- 0.172 ppm DATA CS_STAT_INFO C RMS: 0.793 ppm Count: 64 Average Difference: -0.308 +/- 0.737 ppm DATA CS_STAT_INFO CA RMS: 0.719 ppm Count: 65 Average Difference: -0.186 +/- 0.700 ppm DATA CS_STAT_INFO CB RMS: 0.452 ppm Count: 56 Average Difference: -0.212 +/- 0.402 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 64 Average Difference: -0.351 +/- 0.376 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.560 4.560 4.201 0.359 RESID 2 (S): CA 58.366 58.366 58.219 0.147 RESID 3 (R): N 125.213 125.213 122.014 3.199 RESID 3 (R): HA 4.266 4.266 3.877 0.389 RESID 3 (R): C 178.381 178.381 176.370 2.011 RESID 3 (R): CA 58.396 58.396 58.634 -0.238 RESID 3 (R): CB 30.655 30.655 28.626 2.029 RESID 3 (R): H 8.874 8.874 8.584 0.290 RESID 4 (V): N 119.320 119.320 119.553 -0.233 RESID 4 (V): HA 3.798 3.798 3.784 0.014 RESID 4 (V): C 177.004 177.004 177.372 -0.368 RESID 4 (V): CA 65.515 65.515 66.376 -0.861 RESID 4 (V): CB 31.803 31.803 31.668 0.135 RESID 4 (V): H 8.112 8.112 8.554 -0.442 RESID 5 (K): N 122.279 122.279 120.772 1.507 RESID 5 (K): HA 4.162 4.162 3.889 0.273 RESID 5 (K): C 178.547 178.547 178.325 0.222 RESID 5 (K): CA 58.758 58.758 59.220 -0.462 RESID 5 (K): CB 32.010 32.010 31.413 0.597 RESID 5 (K): H 7.847 7.847 8.069 -0.222 RESID 6 (A): N 120.295 120.295 120.344 -0.049 RESID 6 (A): HA 4.211 4.211 4.089 0.122 RESID 6 (A): C 180.834 180.834 179.318 1.516 RESID 6 (A): CA 54.903 54.903 54.941 -0.038 RESID 6 (A): CB 18.132 18.132 17.857 0.275 RESID 6 (A): H 7.975 7.975 8.199 -0.224 RESID 7 (L): N 119.570 119.570 118.502 1.068 RESID 7 (L): HA 4.172 4.172 4.065 0.107 RESID 7 (L): C 178.431 178.431 178.521 -0.090 RESID 7 (L): CA 57.679 57.679 58.051 -0.372 RESID 7 (L): CB 42.035 42.035 41.064 0.971 RESID 7 (L): H 7.650 7.650 7.622 0.028 RESID 8 (E): N 119.934 119.934 118.175 1.759 RESID 8 (E): HA 3.859 3.859 4.037 -0.178 RESID 8 (E): C 179.534 179.534 178.668 0.866 RESID 8 (E): CA 60.037 60.037 59.409 0.628 RESID 8 (E): CB 29.467 29.467 28.758 0.709 RESID 8 (E): H 8.411 8.411 7.801 0.610 RESID 9 (E): N 118.234 118.234 119.486 -1.252 RESID 9 (E): HA 4.060 4.060 4.080 -0.020 RESID 9 (E): C 179.596 179.596 178.777 0.819 RESID 9 (E): CA 59.330 59.330 59.186 0.144 RESID 9 (E): CB 29.418 29.418 29.460 -0.042 RESID 9 (E): H 8.206 8.206 7.684 0.522 RESID 10 (K): N 121.042 121.042 118.846 2.196 RESID 10 (K): HA 4.183 4.183 4.111 0.072 RESID 10 (K): C 179.380 179.380 179.162 0.218 RESID 10 (K): CA 59.325 59.325 59.148 0.177 RESID 10 (K): CB 32.409 32.409 32.079 0.330 RESID 10 (K): H 7.931 7.931 7.549 0.382 RESID 11 (V): N 118.662 118.662 120.115 -1.453 RESID 11 (V): HA 3.814 3.814 3.813 0.001 RESID 11 (V): C 178.845 178.845 178.067 0.778 RESID 11 (V): CA 66.988 66.988 66.753 0.235 RESID 11 (V): CB 31.654 31.654 31.656 -0.002 RESID 11 (V): H 8.371 8.371 7.564 0.807 RESID 12 (K): N 123.188 123.188 120.007 3.181 RESID 12 (K): HA 4.226 4.226 3.941 0.285 RESID 12 (K): C 179.098 179.098 178.207 0.891 RESID 12 (K): CA 59.483 59.483 59.327 0.156 RESID 12 (K): CB 32.206 32.206 32.337 -0.131 RESID 12 (K): H 8.276 8.276 7.525 0.751 RESID 13 (A): N 121.169 121.169 121.582 -0.413 RESID 13 (A): HA 4.258 4.258 4.065 0.193 RESID 13 (A): C 180.169 180.169 179.768 0.401 RESID 13 (A): CA 54.636 54.636 54.815 -0.179 RESID 13 (A): CB 18.107 18.107 18.191 -0.084 RESID 13 (A): H 7.829 7.829 7.476 0.353 RESID 14 (L): N 118.104 118.104 118.233 -0.129 RESID 14 (L): HA 4.156 4.156 4.015 0.141 RESID 14 (L): C 177.614 177.614 177.951 -0.337 RESID 14 (L): CA 56.605 56.605 57.088 -0.483 RESID 14 (L): CB 42.795 42.795 41.934 0.861 RESID 14 (L): H 7.781 7.781 7.413 0.368 RESID 15 (E): N 120.632 120.632 119.055 1.577 RESID 15 (E): HA 3.367 3.367 3.370 -0.003 RESID 15 (E): C 178.243 178.243 178.715 -0.472 RESID 15 (E): CA 60.586 60.586 59.535 1.052 RESID 15 (E): CB 29.829 29.829 28.871 0.958 RESID 15 (E): H 7.873 7.873 7.274 0.599 RESID 16 (E): N 115.775 115.775 117.320 -1.545 RESID 16 (E): HA 3.959 3.959 4.019 -0.060 RESID 16 (E): C 179.006 179.006 178.672 0.334 RESID 16 (E): CA 59.092 59.092 58.931 0.161 RESID 16 (E): CB 29.353 29.353 29.562 -0.209 RESID 16 (E): H 7.926 7.926 7.652 0.274 RESID 17 (K): N 118.801 118.801 119.189 -0.388 RESID 17 (K): HA 4.094 4.094 4.092 0.002 RESID 17 (K): C 178.853 178.853 178.764 0.089 RESID 17 (K): CA 58.471 58.471 58.846 -0.375 RESID 17 (K): CB 32.362 32.362 31.851 0.511 RESID 17 (K): H 7.518 7.518 7.532 -0.014 RESID 18 (V): N 118.034 118.034 119.898 -1.864 RESID 18 (V): HA 3.512 3.512 3.675 -0.163 RESID 18 (V): C 178.362 178.362 178.424 -0.062 RESID 18 (V): CA 66.019 66.019 65.886 0.133 RESID 18 (V): CB 31.649 31.649 31.608 0.042 RESID 18 (V): H 8.048 8.048 7.438 0.610 RESID 19 (K): N 118.427 118.427 119.200 -0.773 RESID 19 (K): HA 4.010 4.010 4.175 -0.165 RESID 19 (K): C 177.706 177.706 177.890 -0.184 RESID 19 (K): CA 58.985 58.985 58.681 0.304 RESID 19 (K): CB 32.424 32.424 31.777 0.646 RESID 19 (K): H 8.008 8.008 7.543 0.465 RESID 20 (A): N 119.177 119.177 121.027 -1.850 RESID 20 (A): HA 4.316 4.316 4.384 -0.068 RESID 20 (A): C 178.269 178.269 178.607 -0.338 RESID 20 (A): CA 52.631 52.631 53.529 -0.898 RESID 20 (A): CB 19.133 19.133 18.524 0.609 RESID 20 (A): H 7.259 7.259 7.591 -0.332 RESID 21 (L): N 118.596 118.596 115.036 3.560 RESID 21 (L): HA 4.261 4.261 4.206 0.055 RESID 21 (L): C 177.732 177.732 177.179 0.553 RESID 21 (L): CA 55.657 55.657 55.488 0.169 RESID 21 (L): CB 43.133 43.133 42.135 0.998 RESID 21 (L): H 7.373 7.373 7.303 0.070 RESID 22 (G): N 107.926 107.926 104.933 2.993 RESID 22 (G): C 173.362 173.362 172.291 1.071 RESID 22 (G): CA 45.197 45.197 44.100 1.097 RESID 22 (G): H 8.144 8.144 7.262 0.882 RESID 23 (G): N 108.242 108.242 105.902 2.340 RESID 23 (G): C 174.110 174.110 173.284 0.826 RESID 23 (G): CA 44.684 44.684 44.770 -0.086 RESID 23 (G): H 8.157 8.157 8.154 0.003 RESID 24 (G): N 106.969 106.969 109.379 -2.410 RESID 24 (G): C 175.172 175.172 174.055 1.117 RESID 24 (G): CA 44.439 44.439 45.419 -0.980 RESID 24 (G): H 8.466 8.466 7.727 0.739 RESID 25 (G): N 108.946 108.946 108.306 0.640 RESID 25 (G): C 176.321 176.321 175.952 0.369 RESID 25 (G): CA 47.099 47.099 46.948 0.151 RESID 25 (G): H 8.618 8.618 8.599 0.019 RESID 26 (R): N 123.559 123.559 121.017 2.542 RESID 26 (R): HA 4.279 4.279 4.282 -0.003 RESID 26 (R): C 178.076 178.076 178.775 -0.699 RESID 26 (R): CA 57.915 57.915 58.660 -0.745 RESID 26 (R): CB 29.910 29.910 29.578 0.332 RESID 26 (R): H 8.789 8.789 8.610 0.179 RESID 27 (I): N 118.726 118.726 119.830 -1.104 RESID 27 (I): HA 3.786 3.786 3.762 0.024 RESID 27 (I): C 177.639 177.639 178.003 -0.364 RESID 27 (I): CA 63.624 63.624 64.415 -0.790 RESID 27 (I): CB 36.955 36.955 37.417 -0.462 RESID 27 (I): H 7.762 7.762 7.875 -0.113 RESID 28 (E): N 119.843 119.843 119.670 0.173 RESID 28 (E): HA 4.013 4.013 3.955 0.058 RESID 28 (E): C 179.447 179.447 178.781 0.666 RESID 28 (E): CA 59.583 59.583 59.556 0.027 RESID 28 (E): CB 29.060 29.060 29.054 0.006 RESID 28 (E): H 7.867 7.867 8.808 -0.941 RESID 29 (E): N 118.447 118.447 119.610 -1.163 RESID 29 (E): HA 4.087 4.087 4.073 0.014 RESID 29 (E): C 179.310 179.310 178.793 0.517 RESID 29 (E): CA 59.280 59.280 58.502 0.778 RESID 29 (E): CB 29.336 29.336 29.310 0.026 RESID 29 (E): H 7.755 7.755 7.925 -0.170 RESID 30 (L): N 121.135 121.135 121.598 -0.463 RESID 30 (L): HA 4.096 4.096 4.000 0.096 RESID 30 (L): C 178.928 178.928 178.788 0.140 RESID 30 (L): CA 58.105 58.105 58.180 -0.075 RESID 30 (L): CB 41.680 41.680 42.086 -0.406 RESID 30 (L): H 7.785 7.785 7.612 0.173 RESID 31 (K): N 119.130 119.130 117.715 1.415 RESID 31 (K): HA 3.870 3.870 4.108 -0.238 RESID 31 (K): C 179.104 179.104 178.939 0.165 RESID 31 (K): CA 60.716 60.716 59.398 1.318 RESID 31 (K): CB 32.256 32.256 31.805 0.451 RESID 31 (K): H 8.413 8.413 7.665 0.748 RESID 32 (K): N 119.200 119.200 119.766 -0.566 RESID 32 (K): HA 4.102 4.102 3.991 0.111 RESID 32 (K): C 179.420 179.420 179.050 0.370 RESID 32 (K): CA 59.457 59.457 59.485 -0.028 RESID 32 (K): CB 32.266 32.266 32.244 0.022 RESID 32 (K): H 7.826 7.826 7.542 0.284 RESID 33 (K): N 120.322 120.322 119.042 1.280 RESID 33 (K): HA 4.163 4.163 4.036 0.127 RESID 33 (K): C 179.174 179.174 178.917 0.257 RESID 33 (K): CA 58.748 58.748 59.085 -0.337 RESID 33 (K): CB 31.739 31.739 32.342 -0.603 RESID 33 (K): H 8.003 8.003 7.489 0.514 RESID 34 (Y): N 120.223 120.223 119.056 1.167 RESID 34 (Y): HA 4.056 4.056 4.047 0.009 RESID 34 (Y): C 176.356 176.356 177.711 -1.355 RESID 34 (Y): CA 61.055 61.055 61.513 -0.458 RESID 34 (Y): CB 38.027 38.027 38.463 -0.436 RESID 34 (Y): H 8.614 8.614 7.603 1.011 RESID 35 (E): N 118.813 118.813 117.530 1.283 RESID 35 (E): HA 3.725 3.725 3.953 -0.228 RESID 35 (E): C 179.787 179.787 178.305 1.482 RESID 35 (E): CA 59.439 59.439 59.750 -0.311 RESID 35 (E): CB 29.128 29.128 28.611 0.516 RESID 35 (E): H 8.103 8.103 8.138 -0.035 RESID 36 (E): N 119.670 119.670 120.155 -0.485 RESID 36 (E): HA 4.014 4.014 4.087 -0.073 RESID 36 (E): C 179.295 179.295 178.753 0.542 RESID 36 (E): CA 59.263 59.263 59.172 0.091 RESID 36 (E): CB 29.569 29.569 29.468 0.101 RESID 36 (E): H 8.028 8.028 7.728 0.300 RESID 37 (L): N 121.416 121.416 119.132 2.284 RESID 37 (L): HA 4.019 4.019 3.895 0.124 RESID 37 (L): C 178.277 178.277 178.948 -0.671 RESID 37 (L): CA 57.840 57.840 57.633 0.207 RESID 37 (L): CB 41.629 41.629 41.706 -0.077 RESID 37 (L): H 8.176 8.176 7.427 0.749 RESID 38 (K): N 118.998 118.998 118.288 0.710 RESID 38 (K): HA 3.660 3.660 3.888 -0.228 RESID 38 (K): C 178.923 178.923 178.954 -0.031 RESID 38 (K): CA 60.400 60.400 59.780 0.620 RESID 38 (K): CB 32.062 32.062 32.175 -0.113 RESID 38 (K): H 8.260 8.260 7.641 0.619 RESID 39 (K): N 118.070 118.070 119.220 -1.150 RESID 39 (K): HA 4.080 4.080 3.997 0.083 RESID 39 (K): C 178.687 178.687 178.938 -0.251 RESID 39 (K): CA 58.936 58.936 59.452 -0.516 RESID 39 (K): CB 32.149 32.149 32.295 -0.146 RESID 39 (K): H 7.380 7.380 7.601 -0.221 RESID 40 (K): N 118.894 118.894 118.805 0.089 RESID 40 (K): HA 4.059 4.059 4.062 -0.003 RESID 40 (K): C 179.758 179.758 179.126 0.632 RESID 40 (K): CA 59.062 59.062 59.292 -0.230 RESID 40 (K): CB 32.388 32.388 32.315 0.073 RESID 40 (K): H 7.919 7.919 7.537 0.382 RESID 41 (I): N 118.270 118.270 118.884 -0.614 RESID 41 (I): HA 3.697 3.697 3.807 -0.110 RESID 41 (I): C 178.211 178.211 178.007 0.204 RESID 41 (I): CA 64.714 64.714 64.319 0.395 RESID 41 (I): CB 37.839 37.839 37.770 0.069 RESID 41 (I): H 8.199 8.199 7.522 0.677 RESID 42 (E): N 120.117 120.117 119.050 1.067 RESID 42 (E): HA 4.091 4.091 4.034 0.057 RESID 42 (E): C 178.736 178.736 177.781 0.955 RESID 42 (E): CA 58.880 58.880 59.214 -0.334 RESID 42 (E): CB 29.391 29.391 29.672 -0.281 RESID 42 (E): H 7.738 7.738 7.525 0.213 RESID 43 (E): N 117.194 117.194 116.576 0.618 RESID 43 (E): HA 4.299 4.299 4.235 0.064 RESID 43 (E): C 177.658 177.658 176.784 0.874 RESID 43 (E): CA 56.793 56.793 56.888 -0.095 RESID 43 (E): CB 29.933 29.933 30.329 -0.396 RESID 43 (E): H 7.698 7.698 7.519 0.179 RESID 44 (L): N 120.812 120.812 121.947 -1.135 RESID 44 (L): HA 4.239 4.239 4.137 0.102 RESID 44 (L): C 178.682 178.682 177.808 0.874 RESID 44 (L): CA 56.496 56.496 55.605 0.891 RESID 44 (L): CB 42.647 42.647 42.284 0.363 RESID 44 (L): H 7.593 7.593 7.166 0.427 RESID 45 (G): N 108.681 108.681 113.873 -5.192 RESID 45 (G): C 174.957 174.957 174.461 0.496 RESID 45 (G): CA 46.086 46.086 45.535 0.551 RESID 45 (G): H 8.234 8.234 8.653 -0.419 RESID 46 (G): N 108.057 108.057 107.592 0.465 RESID 46 (G): C 174.777 174.777 174.700 0.077 RESID 46 (G): CA 45.364 45.364 44.232 1.132 RESID 46 (G): H 8.182 8.182 7.811 0.371 RESID 47 (G): N 108.494 108.494 107.496 0.998 RESID 47 (G): C 174.572 174.572 173.917 0.655 RESID 47 (G): CA 45.155 45.155 44.724 0.430 RESID 47 (G): H 8.087 8.087 8.253 -0.166 RESID 48 (G): N 108.285 108.285 108.746 -0.461 RESID 48 (G): C 174.495 174.495 175.072 -0.577 RESID 48 (G): CA 45.454 45.454 45.559 -0.105 RESID 48 (G): H 8.323 8.323 7.756 0.567 RESID 49 (E): N 121.070 121.070 120.952 0.118 RESID 49 (E): HA 4.417 4.417 4.435 -0.018 RESID 49 (E): C 177.226 177.226 178.065 -0.839 RESID 49 (E): CA 56.571 56.571 56.791 -0.221 RESID 49 (E): CB 29.666 29.666 29.918 -0.252 RESID 49 (E): H 8.483 8.483 8.345 0.138 RESID 50 (V): N 121.794 121.794 116.488 5.306 RESID 50 (V): HA 3.781 3.781 3.677 0.104 RESID 50 (V): C 176.860 176.860 177.390 -0.530 RESID 50 (V): CA 65.080 65.080 66.073 -0.993 RESID 50 (V): CB 32.253 32.253 30.925 1.328 RESID 50 (V): H 8.068 8.068 8.354 -0.286 RESID 51 (K): N 120.593 120.593 118.577 2.016 RESID 51 (K): HA 4.207 4.207 4.451 -0.244 RESID 51 (K): C 178.667 178.667 179.150 -0.483 RESID 51 (K): CA 59.335 59.335 58.628 0.707 RESID 51 (K): CB 32.258 32.258 31.663 0.595 RESID 51 (K): H 8.253 8.253 8.410 -0.157 RESID 52 (K): N 117.572 117.572 119.246 -1.674 RESID 52 (K): HA 4.168 4.168 4.099 0.069 RESID 52 (K): C 179.248 179.248 178.874 0.374 RESID 52 (K): CA 59.014 59.014 59.456 -0.442 RESID 52 (K): CB 32.180 32.180 32.090 0.090 RESID 52 (K): H 7.629 7.629 7.284 0.345 RESID 53 (V): N 119.059 119.059 118.979 0.080 RESID 53 (V): HA 3.792 3.792 3.625 0.167 RESID 53 (V): C 177.987 177.987 177.676 0.311 RESID 53 (V): CA 66.031 66.031 66.533 -0.502 RESID 53 (V): CB 31.371 31.371 31.334 0.037 RESID 53 (V): H 7.638 7.638 8.007 -0.369 RESID 54 (E): N 120.388 120.388 119.391 0.997 RESID 54 (E): HA 3.844 3.844 3.893 -0.048 RESID 54 (E): C 179.624 179.624 178.861 0.763 RESID 54 (E): CA 60.241 60.241 59.918 0.323 RESID 54 (E): CB 29.818 29.818 29.191 0.627 RESID 54 (E): H 8.603 8.603 7.704 0.899 RESID 55 (E): N 118.533 118.533 119.075 -0.542 RESID 55 (E): HA 4.089 4.089 4.047 0.042 RESID 55 (E): C 179.158 179.158 178.901 0.257 RESID 55 (E): CA 59.334 59.334 59.246 0.088 RESID 55 (E): CB 29.337 29.337 29.569 -0.232 RESID 55 (E): H 7.904 7.904 7.598 0.306 RESID 56 (E): N 120.258 120.258 118.827 1.431 RESID 56 (E): HA 4.100 4.100 4.003 0.097 RESID 56 (E): C 179.867 179.867 179.263 0.604 RESID 56 (E): CA 59.663 59.663 59.207 0.456 RESID 56 (E): CB 30.050 30.050 29.527 0.523 RESID 56 (E): H 7.902 7.902 7.526 0.376 RESID 57 (V): N 121.168 121.168 120.192 0.976 RESID 57 (V): HA 3.568 3.568 3.559 0.009 RESID 57 (V): C 176.994 176.994 177.071 -0.077 RESID 57 (V): CA 66.896 66.896 65.670 1.226 RESID 57 (V): CB 31.527 31.527 31.871 -0.344 RESID 57 (V): H 8.613 8.613 7.550 1.063 RESID 58 (K): N 120.234 120.234 118.913 1.321 RESID 58 (K): HA 4.202 4.202 3.925 0.277 RESID 58 (K): C 179.131 179.131 178.761 0.370 RESID 58 (K): CA 59.587 59.587 59.096 0.491 RESID 58 (K): CB 32.291 32.291 31.927 0.364 RESID 58 (K): H 7.810 7.810 7.447 0.363 RESID 59 (K): N 118.301 118.301 117.507 0.794 RESID 59 (K): HA 4.093 4.093 4.062 0.031 RESID 59 (K): C 179.281 179.281 178.267 1.014 RESID 59 (K): CA 59.428 59.428 59.110 0.318 RESID 59 (K): CB 32.379 32.379 31.729 0.650 RESID 59 (K): H 7.876 7.876 7.438 0.438 RESID 60 (L): N 121.224 121.224 121.332 -0.108 RESID 60 (L): HA 4.234 4.234 3.990 0.244 RESID 60 (L): C 178.636 178.636 178.863 -0.227 RESID 60 (L): CA 58.157 58.157 57.778 0.379 RESID 60 (L): CB 41.634 41.634 41.196 0.438 RESID 60 (L): H 7.893 7.893 7.718 0.175 RESID 61 (E): N 118.660 118.660 117.892 0.768 RESID 61 (E): HA 3.799 3.799 4.074 -0.275 RESID 61 (E): C 179.094 179.094 178.755 0.339 RESID 61 (E): CA 60.272 60.272 58.972 1.300 RESID 61 (E): CB 30.003 30.003 28.510 1.493 RESID 61 (E): H 8.644 8.644 7.810 0.834 RESID 62 (E): N 117.555 117.555 119.574 -2.019 RESID 62 (E): HA 3.996 3.996 4.036 -0.040 RESID 62 (E): C 178.940 178.940 179.163 -0.223 RESID 62 (E): CA 59.168 59.168 59.124 0.044 RESID 62 (E): CB 29.547 29.547 29.118 0.429 RESID 62 (E): H 7.995 7.995 7.568 0.427 RESID 63 (E): N 119.097 119.097 118.297 0.800 RESID 63 (E): HA 4.029 4.029 4.140 -0.111 RESID 63 (E): C 179.890 179.890 178.993 0.897 RESID 63 (E): CA 59.341 59.341 58.687 0.654 RESID 63 (E): CB 29.667 29.667 29.120 0.547 RESID 63 (E): H 7.983 7.983 7.628 0.355 RESID 64 (I): N 118.247 118.247 120.057 -1.810 RESID 64 (I): HA 3.720 3.720 3.746 -0.026 RESID 64 (I): C 177.858 177.858 178.797 -0.939 RESID 64 (I): CA 64.496 64.496 64.654 -0.158 RESID 64 (I): CB 37.981 37.981 37.621 0.360 RESID 64 (I): H 8.261 8.261 7.318 0.943 RESID 65 (K): N 118.693 118.693 119.964 -1.271 RESID 65 (K): HA 4.098 4.098 4.095 0.003 RESID 65 (K): C 177.244 177.244 178.130 -0.886 RESID 65 (K): CA 58.653 58.653 59.028 -0.375 RESID 65 (K): CB 32.705 32.705 32.289 0.416 RESID 65 (K): H 7.661 7.661 7.682 -0.021 RESID 66 (K): N 116.933 116.933 116.525 0.408 RESID 66 (K): HA 4.338 4.338 4.121 0.217 RESID 66 (K): C 176.011 176.011 177.033 -1.022 RESID 66 (K): CA 56.459 56.459 57.620 -1.161 RESID 66 (K): CB 33.131 33.131 32.920 0.211 RESID 66 (K): H 7.261 7.261 7.590 -0.329 N HA C CA CB H RESID 3 (R): 3.199 0.389 2.011 -0.238 2.029 0.290 RESID 4 (V): -0.233 0.014 -0.368 -0.861 0.135 -0.442 RESID 5 (K): 1.507 0.273 0.222 -0.462 0.597 -0.222 RESID 6 (A): -0.049 0.122 1.516 -0.038 0.275 -0.224 RESID 7 (L): 1.068 0.107 -0.090 -0.372 0.971 0.028 RESID 8 (E): 1.759 -0.178 0.866 0.628 0.709 0.610 RESID 9 (E): -1.252 -0.020 0.819 0.144 -0.042 0.522 RESID 10 (K): 2.196 0.072 0.218 0.177 0.330 0.382 RESID 11 (V): -1.453 0.001 0.778 0.235 -0.002 0.807 RESID 12 (K): 3.181 0.285 0.891 0.156 -0.131 0.751 RESID 13 (A): -0.413 0.193 0.401 -0.179 -0.084 0.353 RESID 14 (L): -0.129 0.141 -0.337 -0.483 0.861 0.368 RESID 15 (E): 1.577 -0.003 -0.472 1.052 0.958 0.599 RESID 16 (E): -1.545 -0.060 0.334 0.161 -0.209 0.274 RESID 17 (K): -0.388 0.002 0.089 -0.375 0.511 -0.014 RESID 18 (V): -1.864 -0.163 -0.062 0.133 0.042 0.610 RESID 19 (K): -0.773 -0.165 -0.184 0.304 0.646 0.465 RESID 20 (A): -1.850 -0.068 -0.338 -0.898 0.609 -0.332 RESID 21 (L): 3.560 0.055 0.553 0.169 0.998 0.070 RESID 22 (G): 2.993 ----- 1.071 1.097 ----- 0.882 RESID 23 (G): 2.340 ----- 0.826 -0.086 ----- 0.003 RESID 24 (G): -2.410 ----- 1.117 -0.980 ----- 0.739 RESID 25 (G): 0.640 ----- 0.369 0.151 ----- 0.019 RESID 26 (R): 2.542 -0.003 -0.699 -0.745 0.332 0.179 RESID 27 (I): -1.104 0.024 -0.364 -0.790 -0.462 -0.113 RESID 28 (E): 0.173 0.058 0.666 0.027 0.006 -0.941 RESID 29 (E): -1.163 0.014 0.517 0.778 0.026 -0.170 RESID 30 (L): -0.463 0.096 0.140 -0.075 -0.406 0.173 RESID 31 (K): 1.415 -0.238 0.165 1.318 0.451 0.748 RESID 32 (K): -0.566 0.111 0.370 -0.028 0.022 0.284 RESID 33 (K): 1.280 0.127 0.257 -0.337 -0.603 0.514 RESID 34 (Y): 1.167 0.009 -1.355 -0.458 -0.436 1.011 RESID 35 (E): 1.283 -0.228 1.482 -0.311 0.516 -0.035 RESID 36 (E): -0.485 -0.073 0.542 0.091 0.101 0.300 RESID 37 (L): 2.284 0.124 -0.671 0.207 -0.077 0.749 RESID 38 (K): 0.710 -0.228 -0.031 0.620 -0.113 0.619 RESID 39 (K): -1.150 0.083 -0.251 -0.516 -0.146 -0.221 RESID 40 (K): 0.089 -0.003 0.632 -0.230 0.073 0.382 RESID 41 (I): -0.614 -0.110 0.204 0.395 0.069 0.677 RESID 42 (E): 1.067 0.057 0.955 -0.334 -0.281 0.213 RESID 43 (E): 0.618 0.064 0.874 -0.095 -0.396 0.179 RESID 44 (L): -1.135 0.102 0.874 0.891 0.363 0.427 RESID 45 (G): -5.192 ----- 0.496 0.551 ----- -0.419 RESID 46 (G): 0.465 ----- 0.077 1.132 ----- 0.371 RESID 47 (G): 0.998 ----- 0.655 0.430 ----- -0.166 RESID 48 (G): -0.461 ----- -0.577 -0.105 ----- 0.567 RESID 49 (E): 0.118 -0.018 -0.839 -0.221 -0.252 0.138 RESID 50 (V): 5.306 0.104 -0.530 -0.993 1.328 -0.286 RESID 51 (K): 2.016 -0.244 -0.483 0.707 0.595 -0.157 RESID 52 (K): -1.674 0.069 0.374 -0.442 0.090 0.345 RESID 53 (V): 0.080 0.167 0.311 -0.502 0.037 -0.369 RESID 54 (E): 0.997 -0.048 0.763 0.323 0.627 0.899 RESID 55 (E): -0.542 0.042 0.257 0.088 -0.232 0.306 RESID 56 (E): 1.431 0.097 0.604 0.456 0.523 0.376 RESID 57 (V): 0.976 0.009 -0.077 1.226 -0.344 1.063 RESID 58 (K): 1.321 0.277 0.370 0.491 0.364 0.363 RESID 59 (K): 0.794 0.031 1.014 0.318 0.650 0.438 RESID 60 (L): -0.108 0.244 -0.227 0.379 0.438 0.175 RESID 61 (E): 0.768 -0.275 0.339 1.300 1.493 0.834 RESID 62 (E): -2.019 -0.040 -0.223 0.044 0.429 0.427 RESID 63 (E): 0.800 -0.111 0.897 0.654 0.547 0.355 RESID 64 (I): -1.810 -0.026 -0.939 -0.158 0.360 0.943 RESID 65 (K): -1.271 0.003 -0.886 -0.375 0.416 -0.021 RESID 66 (K): 0.408 0.217 -1.022 -1.161 0.211 -0.329 DATA CS_STAT_INFO N RMS: 1.717 ppm Count: 64 Average Difference: -0.328 +/- 1.698 ppm DATA CS_STAT_INFO HA RMS: 0.171 ppm Count: 73 Average Difference: -0.036 +/- 0.168 ppm DATA CS_STAT_INFO C RMS: 0.700 ppm Count: 64 Average Difference: -0.233 +/- 0.666 ppm DATA CS_STAT_INFO CA RMS: 0.580 ppm Count: 65 Average Difference: -0.064 +/- 0.581 ppm DATA CS_STAT_INFO CB RMS: 0.577 ppm Count: 56 Average Difference: -0.277 +/- 0.511 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 64 Average Difference: -0.271 +/- 0.415 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.560 4.560 4.040 0.520 RESID 2 (S): CA 58.366 58.366 60.867 -2.501 RESID 3 (R): N 125.213 125.213 120.985 4.228 RESID 3 (R): HA 4.266 4.266 4.253 0.013 RESID 3 (R): C 178.381 178.381 178.222 0.159 RESID 3 (R): CA 58.396 58.396 58.641 -0.245 RESID 3 (R): CB 30.655 30.655 30.008 0.647 RESID 3 (R): H 8.874 8.874 8.306 0.568 RESID 4 (V): N 119.320 119.320 121.010 -1.690 RESID 4 (V): HA 3.798 3.798 3.743 0.055 RESID 4 (V): C 177.004 177.004 177.777 -0.773 RESID 4 (V): CA 65.515 65.515 65.750 -0.235 RESID 4 (V): CB 31.803 31.803 31.425 0.378 RESID 4 (V): H 8.112 8.112 7.534 0.578 RESID 5 (K): N 122.279 122.279 120.950 1.329 RESID 5 (K): HA 4.162 4.162 4.062 0.100 RESID 5 (K): C 178.547 178.547 178.276 0.271 RESID 5 (K): CA 58.758 58.758 58.830 -0.072 RESID 5 (K): CB 32.010 32.010 31.752 0.258 RESID 5 (K): H 7.847 7.847 8.281 -0.434 RESID 6 (A): N 120.295 120.295 121.878 -1.583 RESID 6 (A): HA 4.211 4.211 4.316 -0.105 RESID 6 (A): C 180.834 180.834 179.539 1.295 RESID 6 (A): CA 54.903 54.903 54.723 0.180 RESID 6 (A): CB 18.132 18.132 18.163 -0.031 RESID 6 (A): H 7.975 7.975 7.540 0.435 RESID 7 (L): N 119.570 119.570 118.296 1.274 RESID 7 (L): HA 4.172 4.172 4.066 0.106 RESID 7 (L): C 178.431 178.431 178.552 -0.121 RESID 7 (L): CA 57.679 57.679 57.770 -0.091 RESID 7 (L): CB 42.035 42.035 41.016 1.019 RESID 7 (L): H 7.650 7.650 7.651 -0.001 RESID 8 (E): N 119.934 119.934 118.467 1.467 RESID 8 (E): HA 3.859 3.859 4.072 -0.213 RESID 8 (E): C 179.534 179.534 178.378 1.156 RESID 8 (E): CA 60.037 60.037 59.342 0.695 RESID 8 (E): CB 29.467 29.467 28.737 0.730 RESID 8 (E): H 8.411 8.411 7.925 0.486 RESID 9 (E): N 118.234 118.234 119.435 -1.201 RESID 9 (E): HA 4.060 4.060 4.041 0.019 RESID 9 (E): C 179.596 179.596 179.004 0.592 RESID 9 (E): CA 59.330 59.330 59.188 0.142 RESID 9 (E): CB 29.418 29.418 29.353 0.065 RESID 9 (E): H 8.206 8.206 7.674 0.532 RESID 10 (K): N 121.042 121.042 119.304 1.738 RESID 10 (K): HA 4.183 4.183 4.123 0.060 RESID 10 (K): C 179.380 179.380 179.029 0.351 RESID 10 (K): CA 59.325 59.325 59.081 0.244 RESID 10 (K): CB 32.409 32.409 32.187 0.222 RESID 10 (K): H 7.931 7.931 7.557 0.374 RESID 11 (V): N 118.662 118.662 120.648 -1.986 RESID 11 (V): HA 3.814 3.814 3.840 -0.026 RESID 11 (V): C 178.845 178.845 178.212 0.633 RESID 11 (V): CA 66.988 66.988 66.885 0.103 RESID 11 (V): CB 31.654 31.654 31.715 -0.061 RESID 11 (V): H 8.371 8.371 7.588 0.783 RESID 12 (K): N 123.188 123.188 119.635 3.553 RESID 12 (K): HA 4.226 4.226 3.949 0.277 RESID 12 (K): C 179.098 179.098 178.289 0.809 RESID 12 (K): CA 59.483 59.483 59.333 0.150 RESID 12 (K): CB 32.206 32.206 32.406 -0.200 RESID 12 (K): H 8.276 8.276 7.527 0.749 RESID 13 (A): N 121.169 121.169 121.679 -0.510 RESID 13 (A): HA 4.258 4.258 4.044 0.214 RESID 13 (A): C 180.169 180.169 179.450 0.719 RESID 13 (A): CA 54.636 54.636 54.859 -0.223 RESID 13 (A): CB 18.107 18.107 18.374 -0.267 RESID 13 (A): H 7.829 7.829 7.447 0.382 RESID 14 (L): N 118.104 118.104 118.362 -0.258 RESID 14 (L): HA 4.156 4.156 4.009 0.147 RESID 14 (L): C 177.614 177.614 177.800 -0.186 RESID 14 (L): CA 56.605 56.605 57.155 -0.550 RESID 14 (L): CB 42.795 42.795 41.885 0.910 RESID 14 (L): H 7.781 7.781 7.391 0.390 RESID 15 (E): N 120.632 120.632 118.899 1.733 RESID 15 (E): HA 3.367 3.367 3.347 0.020 RESID 15 (E): C 178.243 178.243 178.702 -0.459 RESID 15 (E): CA 60.586 60.586 59.525 1.061 RESID 15 (E): CB 29.829 29.829 28.925 0.904 RESID 15 (E): H 7.873 7.873 7.255 0.618 RESID 16 (E): N 115.775 115.775 117.396 -1.621 RESID 16 (E): HA 3.959 3.959 3.997 -0.038 RESID 16 (E): C 179.006 179.006 178.692 0.314 RESID 16 (E): CA 59.092 59.092 59.014 0.078 RESID 16 (E): CB 29.353 29.353 29.448 -0.095 RESID 16 (E): H 7.926 7.926 7.651 0.276 RESID 17 (K): N 118.801 118.801 119.306 -0.505 RESID 17 (K): HA 4.094 4.094 4.072 0.022 RESID 17 (K): C 178.853 178.853 178.646 0.207 RESID 17 (K): CA 58.471 58.471 58.844 -0.373 RESID 17 (K): CB 32.362 32.362 31.796 0.566 RESID 17 (K): H 7.518 7.518 7.299 0.219 RESID 18 (V): N 118.034 118.034 120.238 -2.204 RESID 18 (V): HA 3.512 3.512 3.615 -0.103 RESID 18 (V): C 178.362 178.362 177.585 0.777 RESID 18 (V): CA 66.019 66.019 66.469 -0.450 RESID 18 (V): CB 31.649 31.649 31.579 0.070 RESID 18 (V): H 8.048 8.048 7.426 0.622 RESID 19 (K): N 118.427 118.427 118.215 0.212 RESID 19 (K): HA 4.010 4.010 4.063 -0.053 RESID 19 (K): C 177.706 177.706 177.509 0.197 RESID 19 (K): CA 58.985 58.985 58.600 0.385 RESID 19 (K): CB 32.424 32.424 31.855 0.569 RESID 19 (K): H 8.008 8.008 7.412 0.596 RESID 20 (A): N 119.177 119.177 120.630 -1.453 RESID 20 (A): HA 4.316 4.316 4.288 0.028 RESID 20 (A): C 178.269 178.269 178.913 -0.644 RESID 20 (A): CA 52.631 52.631 53.284 -0.653 RESID 20 (A): CB 19.133 19.133 19.097 0.036 RESID 20 (A): H 7.259 7.259 7.412 -0.153 RESID 21 (L): N 118.596 118.596 115.878 2.718 RESID 21 (L): HA 4.261 4.261 4.206 0.055 RESID 21 (L): C 177.732 177.732 177.440 0.292 RESID 21 (L): CA 55.657 55.657 56.254 -0.597 RESID 21 (L): CB 43.133 43.133 42.326 0.807 RESID 21 (L): H 7.373 7.373 7.202 0.171 RESID 22 (G): N 107.926 107.926 105.487 2.439 RESID 22 (G): C 173.362 173.362 172.583 0.779 RESID 22 (G): CA 45.197 45.197 45.217 -0.020 RESID 22 (G): H 8.144 8.144 7.485 0.659 RESID 23 (G): N 108.242 108.242 105.863 2.379 RESID 23 (G): C 174.110 174.110 172.760 1.350 RESID 23 (G): CA 44.684 44.684 45.263 -0.579 RESID 23 (G): H 8.157 8.157 7.896 0.261 RESID 24 (G): N 106.969 106.969 109.443 -2.474 RESID 24 (G): C 175.172 175.172 174.630 0.542 RESID 24 (G): CA 44.439 44.439 45.243 -0.804 RESID 24 (G): H 8.466 8.466 7.843 0.623 RESID 25 (G): N 108.946 108.946 114.193 -5.247 RESID 25 (G): C 176.321 176.321 175.089 1.232 RESID 25 (G): CA 47.099 47.099 46.134 0.965 RESID 25 (G): H 8.618 8.618 8.089 0.529 RESID 26 (R): N 123.559 123.559 123.482 0.077 RESID 26 (R): HA 4.279 4.279 4.328 -0.049 RESID 26 (R): C 178.076 178.076 178.478 -0.402 RESID 26 (R): CA 57.915 57.915 59.087 -1.173 RESID 26 (R): CB 29.910 29.910 30.367 -0.457 RESID 26 (R): H 8.789 8.789 7.994 0.795 RESID 27 (I): N 118.726 118.726 117.469 1.257 RESID 27 (I): HA 3.786 3.786 3.907 -0.121 RESID 27 (I): C 177.639 177.639 177.969 -0.330 RESID 27 (I): CA 63.624 63.624 63.575 0.049 RESID 27 (I): CB 36.955 36.955 36.457 0.498 RESID 27 (I): H 7.762 7.762 8.093 -0.331 RESID 28 (E): N 119.843 119.843 119.232 0.611 RESID 28 (E): HA 4.013 4.013 3.983 0.030 RESID 28 (E): C 179.447 179.447 178.961 0.486 RESID 28 (E): CA 59.583 59.583 59.847 -0.264 RESID 28 (E): CB 29.060 29.060 29.279 -0.218 RESID 28 (E): H 7.867 7.867 8.586 -0.719 RESID 29 (E): N 118.447 118.447 119.277 -0.830 RESID 29 (E): HA 4.087 4.087 4.079 0.008 RESID 29 (E): C 179.310 179.310 178.922 0.388 RESID 29 (E): CA 59.280 59.280 58.838 0.442 RESID 29 (E): CB 29.336 29.336 29.293 0.043 RESID 29 (E): H 7.755 7.755 8.345 -0.590 RESID 30 (L): N 121.135 121.135 121.527 -0.392 RESID 30 (L): HA 4.096 4.096 4.003 0.093 RESID 30 (L): C 178.928 178.928 178.750 0.178 RESID 30 (L): CA 58.105 58.105 58.210 -0.105 RESID 30 (L): CB 41.680 41.680 42.144 -0.464 RESID 30 (L): H 7.785 7.785 7.624 0.161 RESID 31 (K): N 119.130 119.130 117.823 1.307 RESID 31 (K): HA 3.870 3.870 4.079 -0.209 RESID 31 (K): C 179.104 179.104 178.985 0.119 RESID 31 (K): CA 60.716 60.716 59.486 1.230 RESID 31 (K): CB 32.256 32.256 31.837 0.419 RESID 31 (K): H 8.413 8.413 7.638 0.775 RESID 32 (K): N 119.200 119.200 119.816 -0.616 RESID 32 (K): HA 4.102 4.102 3.985 0.117 RESID 32 (K): C 179.420 179.420 179.042 0.378 RESID 32 (K): CA 59.457 59.457 59.601 -0.144 RESID 32 (K): CB 32.266 32.266 32.216 0.050 RESID 32 (K): H 7.826 7.826 7.569 0.257 RESID 33 (K): N 120.322 120.322 119.326 0.996 RESID 33 (K): HA 4.163 4.163 4.049 0.114 RESID 33 (K): C 179.174 179.174 178.739 0.435 RESID 33 (K): CA 58.748 58.748 59.075 -0.327 RESID 33 (K): CB 31.739 31.739 32.312 -0.573 RESID 33 (K): H 8.003 8.003 7.481 0.522 RESID 34 (Y): N 120.223 120.223 119.566 0.657 RESID 34 (Y): HA 4.056 4.056 4.095 -0.039 RESID 34 (Y): C 176.356 176.356 177.967 -1.611 RESID 34 (Y): CA 61.055 61.055 61.617 -0.562 RESID 34 (Y): CB 38.027 38.027 38.376 -0.349 RESID 34 (Y): H 8.614 8.614 7.564 1.050 RESID 35 (E): N 118.813 118.813 117.269 1.544 RESID 35 (E): HA 3.725 3.725 3.925 -0.200 RESID 35 (E): C 179.787 179.787 178.722 1.065 RESID 35 (E): CA 59.439 59.439 60.091 -0.652 RESID 35 (E): CB 29.128 29.128 29.001 0.127 RESID 35 (E): H 8.103 8.103 7.853 0.250 RESID 36 (E): N 119.670 119.670 119.438 0.232 RESID 36 (E): HA 4.014 4.014 4.081 -0.067 RESID 36 (E): C 179.295 179.295 179.064 0.231 RESID 36 (E): CA 59.263 59.263 59.114 0.150 RESID 36 (E): CB 29.569 29.569 29.557 0.012 RESID 36 (E): H 8.028 8.028 7.644 0.384 RESID 37 (L): N 121.416 121.416 119.648 1.768 RESID 37 (L): HA 4.019 4.019 4.014 0.005 RESID 37 (L): C 178.277 178.277 179.062 -0.785 RESID 37 (L): CA 57.840 57.840 58.021 -0.181 RESID 37 (L): CB 41.629 41.629 41.414 0.214 RESID 37 (L): H 8.176 8.176 7.414 0.762 RESID 38 (K): N 118.998 118.998 117.977 1.021 RESID 38 (K): HA 3.660 3.660 3.911 -0.251 RESID 38 (K): C 178.923 178.923 179.031 -0.108 RESID 38 (K): CA 60.400 60.400 60.094 0.306 RESID 38 (K): CB 32.062 32.062 32.005 0.057 RESID 38 (K): H 8.260 8.260 7.643 0.617 RESID 39 (K): N 118.070 118.070 117.718 0.352 RESID 39 (K): HA 4.080 4.080 4.051 0.029 RESID 39 (K): C 178.687 178.687 178.939 -0.252 RESID 39 (K): CA 58.936 58.936 59.587 -0.651 RESID 39 (K): CB 32.149 32.149 32.252 -0.103 RESID 39 (K): H 7.380 7.380 7.751 -0.371 RESID 40 (K): N 118.894 118.894 120.148 -1.254 RESID 40 (K): HA 4.059 4.059 4.064 -0.005 RESID 40 (K): C 179.758 179.758 179.071 0.687 RESID 40 (K): CA 59.062 59.062 59.197 -0.135 RESID 40 (K): CB 32.388 32.388 32.209 0.179 RESID 40 (K): H 7.919 7.919 7.409 0.510 RESID 41 (I): N 118.270 118.270 117.449 0.821 RESID 41 (I): HA 3.697 3.697 3.810 -0.113 RESID 41 (I): C 178.211 178.211 177.078 1.133 RESID 41 (I): CA 64.714 64.714 64.261 0.453 RESID 41 (I): CB 37.839 37.839 37.949 -0.110 RESID 41 (I): H 8.199 8.199 7.424 0.775 RESID 42 (E): N 120.117 120.117 117.420 2.697 RESID 42 (E): HA 4.091 4.091 4.057 0.034 RESID 42 (E): C 178.736 178.736 177.485 1.251 RESID 42 (E): CA 58.880 58.880 58.658 0.222 RESID 42 (E): CB 29.391 29.391 30.206 -0.815 RESID 42 (E): H 7.738 7.738 7.579 0.159 RESID 43 (E): N 117.194 117.194 116.278 0.916 RESID 43 (E): HA 4.299 4.299 4.181 0.118 RESID 43 (E): C 177.658 177.658 176.923 0.735 RESID 43 (E): CA 56.793 56.793 57.200 -0.407 RESID 43 (E): CB 29.933 29.933 29.820 0.113 RESID 43 (E): H 7.698 7.698 7.571 0.127 RESID 44 (L): N 120.812 120.812 121.663 -0.851 RESID 44 (L): HA 4.239 4.239 4.233 0.006 RESID 44 (L): C 178.682 178.682 176.893 1.789 RESID 44 (L): CA 56.496 56.496 55.377 1.119 RESID 44 (L): CB 42.647 42.647 42.460 0.187 RESID 44 (L): H 7.593 7.593 7.046 0.547 RESID 45 (G): N 108.681 108.681 110.544 -1.863 RESID 45 (G): C 174.957 174.957 173.690 1.267 RESID 45 (G): CA 46.086 46.086 44.383 1.703 RESID 45 (G): H 8.234 8.234 8.552 -0.318 RESID 46 (G): N 108.057 108.057 108.324 -0.267 RESID 46 (G): C 174.777 174.777 173.012 1.765 RESID 46 (G): CA 45.364 45.364 45.513 -0.149 RESID 46 (G): H 8.182 8.182 7.901 0.281 RESID 47 (G): N 108.494 108.494 106.882 1.612 RESID 47 (G): C 174.572 174.572 174.989 -0.417 RESID 47 (G): CA 45.155 45.155 44.429 0.726 RESID 47 (G): H 8.087 8.087 8.243 -0.156 RESID 48 (G): N 108.285 108.285 108.595 -0.310 RESID 48 (G): C 174.495 174.495 175.166 -0.671 RESID 48 (G): CA 45.454 45.454 46.025 -0.571 RESID 48 (G): H 8.323 8.323 8.324 -0.001 RESID 49 (E): N 121.070 121.070 122.010 -0.940 RESID 49 (E): HA 4.417 4.417 4.432 -0.015 RESID 49 (E): C 177.226 177.226 178.208 -0.982 RESID 49 (E): CA 56.571 56.571 56.644 -0.073 RESID 49 (E): CB 29.666 29.666 30.143 -0.477 RESID 49 (E): H 8.483 8.483 7.871 0.612 RESID 50 (V): N 121.794 121.794 119.579 2.215 RESID 50 (V): HA 3.781 3.781 3.633 0.148 RESID 50 (V): C 176.860 176.860 177.228 -0.368 RESID 50 (V): CA 65.080 65.080 65.888 -0.808 RESID 50 (V): CB 32.253 32.253 31.922 0.331 RESID 50 (V): H 8.068 8.068 8.443 -0.375 RESID 51 (K): N 120.593 120.593 116.693 3.900 RESID 51 (K): HA 4.207 4.207 4.426 -0.219 RESID 51 (K): C 178.667 178.667 178.763 -0.096 RESID 51 (K): CA 59.335 59.335 59.363 -0.028 RESID 51 (K): CB 32.258 32.258 31.933 0.325 RESID 51 (K): H 8.253 8.253 8.331 -0.078 RESID 52 (K): N 117.572 117.572 119.576 -2.004 RESID 52 (K): HA 4.168 4.168 4.100 0.068 RESID 52 (K): C 179.248 179.248 178.570 0.678 RESID 52 (K): CA 59.014 59.014 59.165 -0.151 RESID 52 (K): CB 32.180 32.180 32.246 -0.066 RESID 52 (K): H 7.629 7.629 7.747 -0.118 RESID 53 (V): N 119.059 119.059 119.115 -0.056 RESID 53 (V): HA 3.792 3.792 4.043 -0.251 RESID 53 (V): C 177.987 177.987 178.384 -0.397 RESID 53 (V): CA 66.031 66.031 64.972 1.059 RESID 53 (V): CB 31.371 31.371 31.270 0.101 RESID 53 (V): H 7.638 7.638 7.480 0.158 RESID 54 (E): N 120.388 120.388 119.477 0.911 RESID 54 (E): HA 3.844 3.844 3.954 -0.110 RESID 54 (E): C 179.624 179.624 178.927 0.697 RESID 54 (E): CA 60.241 60.241 59.784 0.457 RESID 54 (E): CB 29.818 29.818 29.253 0.565 RESID 54 (E): H 8.603 8.603 7.655 0.948 RESID 55 (E): N 118.533 118.533 119.147 -0.614 RESID 55 (E): HA 4.089 4.089 4.053 0.036 RESID 55 (E): C 179.158 179.158 178.670 0.488 RESID 55 (E): CA 59.334 59.334 59.390 -0.056 RESID 55 (E): CB 29.337 29.337 29.570 -0.233 RESID 55 (E): H 7.904 7.904 7.685 0.219 RESID 56 (E): N 120.258 120.258 119.169 1.089 RESID 56 (E): HA 4.100 4.100 4.004 0.096 RESID 56 (E): C 179.867 179.867 178.867 1.000 RESID 56 (E): CA 59.663 59.663 58.843 0.820 RESID 56 (E): CB 30.050 30.050 29.216 0.834 RESID 56 (E): H 7.902 7.902 7.653 0.249 RESID 57 (V): N 121.168 121.168 120.567 0.601 RESID 57 (V): HA 3.568 3.568 3.478 0.090 RESID 57 (V): C 176.994 176.994 177.344 -0.350 RESID 57 (V): CA 66.896 66.896 65.431 1.464 RESID 57 (V): CB 31.527 31.527 31.631 -0.104 RESID 57 (V): H 8.613 8.613 7.445 1.168 RESID 58 (K): N 120.234 120.234 118.134 2.100 RESID 58 (K): HA 4.202 4.202 3.989 0.213 RESID 58 (K): C 179.131 179.131 178.807 0.324 RESID 58 (K): CA 59.587 59.587 58.918 0.669 RESID 58 (K): CB 32.291 32.291 31.902 0.389 RESID 58 (K): H 7.810 7.810 7.606 0.204 RESID 59 (K): N 118.301 118.301 118.938 -0.637 RESID 59 (K): HA 4.093 4.093 4.028 0.065 RESID 59 (K): C 179.281 179.281 178.433 0.848 RESID 59 (K): CA 59.428 59.428 59.170 0.258 RESID 59 (K): CB 32.379 32.379 32.073 0.306 RESID 59 (K): H 7.876 7.876 7.362 0.514 RESID 60 (L): N 121.224 121.224 120.204 1.020 RESID 60 (L): HA 4.234 4.234 4.014 0.220 RESID 60 (L): C 178.636 178.636 178.756 -0.120 RESID 60 (L): CA 58.157 58.157 57.839 0.318 RESID 60 (L): CB 41.634 41.634 41.332 0.302 RESID 60 (L): H 7.893 7.893 7.530 0.362 RESID 61 (E): N 118.660 118.660 118.230 0.430 RESID 61 (E): HA 3.799 3.799 4.090 -0.291 RESID 61 (E): C 179.094 179.094 178.783 0.311 RESID 61 (E): CA 60.272 60.272 59.011 1.260 RESID 61 (E): CB 30.003 30.003 28.527 1.476 RESID 61 (E): H 8.644 8.644 7.827 0.817 RESID 62 (E): N 117.555 117.555 119.873 -2.318 RESID 62 (E): HA 3.996 3.996 3.998 -0.002 RESID 62 (E): C 178.940 178.940 179.049 -0.109 RESID 62 (E): CA 59.168 59.168 59.405 -0.237 RESID 62 (E): CB 29.547 29.547 29.313 0.234 RESID 62 (E): H 7.995 7.995 7.532 0.463 RESID 63 (E): N 119.097 119.097 118.250 0.847 RESID 63 (E): HA 4.029 4.029 4.140 -0.111 RESID 63 (E): C 179.890 179.890 179.057 0.833 RESID 63 (E): CA 59.341 59.341 58.864 0.477 RESID 63 (E): CB 29.667 29.667 29.123 0.544 RESID 63 (E): H 7.983 7.983 7.750 0.233 RESID 64 (I): N 118.247 118.247 118.334 -0.087 RESID 64 (I): HA 3.720 3.720 3.880 -0.160 RESID 64 (I): C 177.858 177.858 177.132 0.726 RESID 64 (I): CA 64.496 64.496 63.861 0.635 RESID 64 (I): CB 37.981 37.981 37.583 0.398 RESID 64 (I): H 8.261 8.261 7.227 1.034 RESID 65 (K): N 118.693 118.693 118.043 0.650 RESID 65 (K): HA 4.098 4.098 4.175 -0.077 RESID 65 (K): C 177.244 177.244 177.796 -0.552 RESID 65 (K): CA 58.653 58.653 57.709 0.944 RESID 65 (K): CB 32.705 32.705 32.265 0.440 RESID 65 (K): H 7.661 7.661 7.459 0.202 RESID 66 (K): N 116.933 116.933 117.522 -0.589 RESID 66 (K): HA 4.338 4.338 4.123 0.215 RESID 66 (K): C 176.011 176.011 177.758 -1.747 RESID 66 (K): CA 56.459 56.459 57.764 -1.305 RESID 66 (K): CB 33.131 33.131 32.858 0.273 RESID 66 (K): H 7.261 7.261 7.568 -0.307 N HA C CA CB H RESID 3 (R): 4.228 0.013 0.159 -0.245 0.647 0.568 RESID 4 (V): -1.690 0.055 -0.773 -0.235 0.378 0.578 RESID 5 (K): 1.329 0.100 0.271 -0.072 0.258 -0.434 RESID 6 (A): -1.583 -0.105 1.295 0.180 -0.031 0.435 RESID 7 (L): 1.274 0.106 -0.121 -0.091 1.019 -0.001 RESID 8 (E): 1.467 -0.213 1.156 0.695 0.730 0.486 RESID 9 (E): -1.201 0.019 0.592 0.142 0.065 0.532 RESID 10 (K): 1.738 0.060 0.351 0.244 0.222 0.374 RESID 11 (V): -1.986 -0.026 0.633 0.103 -0.061 0.783 RESID 12 (K): 3.553 0.277 0.809 0.150 -0.200 0.749 RESID 13 (A): -0.510 0.214 0.719 -0.223 -0.267 0.382 RESID 14 (L): -0.258 0.147 -0.186 -0.550 0.910 0.390 RESID 15 (E): 1.733 0.020 -0.459 1.061 0.904 0.618 RESID 16 (E): -1.621 -0.038 0.314 0.078 -0.095 0.276 RESID 17 (K): -0.505 0.022 0.207 -0.373 0.566 0.219 RESID 18 (V): -2.204 -0.103 0.777 -0.450 0.070 0.622 RESID 19 (K): 0.212 -0.053 0.197 0.385 0.569 0.596 RESID 20 (A): -1.453 0.028 -0.644 -0.653 0.036 -0.153 RESID 21 (L): 2.718 0.055 0.292 -0.597 0.807 0.171 RESID 22 (G): 2.439 ----- 0.779 -0.020 ----- 0.659 RESID 23 (G): 2.379 ----- 1.350 -0.579 ----- 0.261 RESID 24 (G): -2.474 ----- 0.542 -0.804 ----- 0.623 RESID 25 (G): -5.247 ----- 1.232 0.965 ----- 0.529 RESID 26 (R): 0.077 -0.049 -0.402 -1.173 -0.457 0.795 RESID 27 (I): 1.257 -0.121 -0.330 0.049 0.498 -0.331 RESID 28 (E): 0.611 0.030 0.486 -0.264 -0.218 -0.719 RESID 29 (E): -0.830 0.008 0.388 0.442 0.043 -0.590 RESID 30 (L): -0.392 0.093 0.178 -0.105 -0.464 0.161 RESID 31 (K): 1.307 -0.209 0.119 1.230 0.419 0.775 RESID 32 (K): -0.616 0.117 0.378 -0.144 0.050 0.257 RESID 33 (K): 0.996 0.114 0.435 -0.327 -0.573 0.522 RESID 34 (Y): 0.657 -0.039 -1.611 -0.562 -0.349 1.050 RESID 35 (E): 1.544 -0.200 1.065 -0.652 0.127 0.250 RESID 36 (E): 0.232 -0.067 0.231 0.150 0.012 0.384 RESID 37 (L): 1.768 0.005 -0.785 -0.181 0.214 0.762 RESID 38 (K): 1.021 -0.251 -0.108 0.306 0.057 0.617 RESID 39 (K): 0.352 0.029 -0.252 -0.651 -0.103 -0.371 RESID 40 (K): -1.254 -0.005 0.687 -0.135 0.179 0.510 RESID 41 (I): 0.821 -0.113 1.133 0.453 -0.110 0.775 RESID 42 (E): 2.697 0.034 1.251 0.222 -0.815 0.159 RESID 43 (E): 0.916 0.118 0.735 -0.407 0.113 0.127 RESID 44 (L): -0.851 0.006 1.789 1.119 0.187 0.547 RESID 45 (G): -1.863 ----- 1.267 1.703 ----- -0.318 RESID 46 (G): -0.267 ----- 1.765 -0.149 ----- 0.281 RESID 47 (G): 1.612 ----- -0.417 0.726 ----- -0.156 RESID 48 (G): -0.310 ----- -0.671 -0.571 ----- -0.001 RESID 49 (E): -0.940 -0.015 -0.982 -0.073 -0.477 0.612 RESID 50 (V): 2.215 0.148 -0.368 -0.808 0.331 -0.375 RESID 51 (K): 3.900 -0.219 -0.096 -0.028 0.325 -0.078 RESID 52 (K): -2.004 0.068 0.678 -0.151 -0.066 -0.118 RESID 53 (V): -0.056 -0.251 -0.397 1.059 0.101 0.158 RESID 54 (E): 0.911 -0.110 0.697 0.457 0.565 0.948 RESID 55 (E): -0.614 0.036 0.488 -0.056 -0.233 0.219 RESID 56 (E): 1.089 0.096 1.000 0.820 0.834 0.249 RESID 57 (V): 0.601 0.090 -0.350 1.464 -0.104 1.168 RESID 58 (K): 2.100 0.213 0.324 0.669 0.389 0.204 RESID 59 (K): -0.637 0.065 0.848 0.258 0.306 0.514 RESID 60 (L): 1.020 0.220 -0.120 0.318 0.302 0.362 RESID 61 (E): 0.430 -0.291 0.311 1.260 1.476 0.817 RESID 62 (E): -2.318 -0.002 -0.109 -0.237 0.234 0.463 RESID 63 (E): 0.847 -0.111 0.833 0.477 0.544 0.233 RESID 64 (I): -0.087 -0.160 0.726 0.635 0.398 1.034 RESID 65 (K): 0.650 -0.077 -0.552 0.944 0.440 0.202 RESID 66 (K): -0.589 0.215 -1.747 -1.305 0.273 -0.307 DATA CS_STAT_INFO N RMS: 1.708 ppm Count: 64 Average Difference: -0.287 +/- 1.697 ppm DATA CS_STAT_INFO HA RMS: 0.178 ppm Count: 73 Average Difference: -0.044 +/- 0.173 ppm DATA CS_STAT_INFO C RMS: 0.776 ppm Count: 64 Average Difference: -0.281 +/- 0.729 ppm DATA CS_STAT_INFO CA RMS: 0.702 ppm Count: 65 Average Difference: -0.052 +/- 0.706 ppm DATA CS_STAT_INFO CB RMS: 0.469 ppm Count: 56 Average Difference: -0.196 +/- 0.430 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 64 Average Difference: -0.329 +/- 0.410 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.560 4.560 4.366 0.194 RESID 2 (S): CA 58.366 58.366 58.759 -0.393 RESID 3 (R): N 125.213 125.213 122.471 2.742 RESID 3 (R): HA 4.266 4.266 4.241 0.025 RESID 3 (R): C 178.381 178.381 177.862 0.519 RESID 3 (R): CA 58.396 58.396 58.530 -0.134 RESID 3 (R): CB 30.655 30.655 29.815 0.840 RESID 3 (R): H 8.874 8.874 8.607 0.267 RESID 4 (V): N 119.320 119.320 119.936 -0.616 RESID 4 (V): HA 3.798 3.798 3.785 0.013 RESID 4 (V): C 177.004 177.004 177.756 -0.752 RESID 4 (V): CA 65.515 65.515 66.078 -0.563 RESID 4 (V): CB 31.803 31.803 31.634 0.169 RESID 4 (V): H 8.112 8.112 7.815 0.297 RESID 5 (K): N 122.279 122.279 120.327 1.952 RESID 5 (K): HA 4.162 4.162 4.030 0.132 RESID 5 (K): C 178.547 178.547 178.074 0.473 RESID 5 (K): CA 58.758 58.758 58.868 -0.110 RESID 5 (K): CB 32.010 32.010 31.685 0.325 RESID 5 (K): H 7.847 7.847 8.271 -0.424 RESID 6 (A): N 120.295 120.295 121.428 -1.133 RESID 6 (A): HA 4.211 4.211 4.041 0.170 RESID 6 (A): C 180.834 180.834 179.237 1.597 RESID 6 (A): CA 54.903 54.903 55.157 -0.254 RESID 6 (A): CB 18.132 18.132 18.110 0.022 RESID 6 (A): H 7.975 7.975 7.513 0.462 RESID 7 (L): N 119.570 119.570 118.455 1.115 RESID 7 (L): HA 4.172 4.172 4.075 0.097 RESID 7 (L): C 178.431 178.431 178.561 -0.130 RESID 7 (L): CA 57.679 57.679 57.937 -0.258 RESID 7 (L): CB 42.035 42.035 41.020 1.016 RESID 7 (L): H 7.650 7.650 7.557 0.093 RESID 8 (E): N 119.934 119.934 118.405 1.529 RESID 8 (E): HA 3.859 3.859 4.061 -0.202 RESID 8 (E): C 179.534 179.534 178.509 1.025 RESID 8 (E): CA 60.037 60.037 59.369 0.668 RESID 8 (E): CB 29.467 29.467 28.743 0.724 RESID 8 (E): H 8.411 8.411 7.855 0.556 RESID 9 (E): N 118.234 118.234 118.929 -0.695 RESID 9 (E): HA 4.060 4.060 4.071 -0.011 RESID 9 (E): C 179.596 179.596 178.948 0.648 RESID 9 (E): CA 59.330 59.330 59.367 -0.037 RESID 9 (E): CB 29.418 29.418 29.300 0.118 RESID 9 (E): H 8.206 8.206 7.727 0.479 RESID 10 (K): N 121.042 121.042 119.241 1.801 RESID 10 (K): HA 4.183 4.183 4.129 0.054 RESID 10 (K): C 179.380 179.380 179.027 0.353 RESID 10 (K): CA 59.325 59.325 59.097 0.228 RESID 10 (K): CB 32.409 32.409 32.082 0.327 RESID 10 (K): H 7.931 7.931 7.533 0.398 RESID 11 (V): N 118.662 118.662 120.639 -1.977 RESID 11 (V): HA 3.814 3.814 3.804 0.010 RESID 11 (V): C 178.845 178.845 178.199 0.646 RESID 11 (V): CA 66.988 66.988 67.051 -0.063 RESID 11 (V): CB 31.654 31.654 31.689 -0.035 RESID 11 (V): H 8.371 8.371 7.582 0.789 RESID 12 (K): N 123.188 123.188 119.446 3.742 RESID 12 (K): HA 4.226 4.226 3.821 0.405 RESID 12 (K): C 179.098 179.098 178.245 0.853 RESID 12 (K): CA 59.483 59.483 59.645 -0.161 RESID 12 (K): CB 32.206 32.206 32.264 -0.058 RESID 12 (K): H 8.276 8.276 7.555 0.721 RESID 13 (A): N 121.169 121.169 121.868 -0.699 RESID 13 (A): HA 4.258 4.258 3.979 0.279 RESID 13 (A): C 180.169 180.169 179.325 0.844 RESID 13 (A): CA 54.636 54.636 54.958 -0.322 RESID 13 (A): CB 18.107 18.107 18.435 -0.328 RESID 13 (A): H 7.829 7.829 7.425 0.404 RESID 14 (L): N 118.104 118.104 118.298 -0.194 RESID 14 (L): HA 4.156 4.156 3.992 0.164 RESID 14 (L): C 177.614 177.614 177.876 -0.262 RESID 14 (L): CA 56.605 56.605 57.135 -0.530 RESID 14 (L): CB 42.795 42.795 41.881 0.914 RESID 14 (L): H 7.781 7.781 7.397 0.384 RESID 15 (E): N 120.632 120.632 118.910 1.722 RESID 15 (E): HA 3.367 3.367 3.386 -0.019 RESID 15 (E): C 178.243 178.243 178.666 -0.423 RESID 15 (E): CA 60.586 60.586 59.521 1.065 RESID 15 (E): CB 29.829 29.829 28.921 0.908 RESID 15 (E): H 7.873 7.873 7.224 0.649 RESID 16 (E): N 115.775 115.775 116.983 -1.208 RESID 16 (E): HA 3.959 3.959 4.027 -0.068 RESID 16 (E): C 179.006 179.006 178.702 0.304 RESID 16 (E): CA 59.092 59.092 59.113 -0.021 RESID 16 (E): CB 29.353 29.353 29.455 -0.102 RESID 16 (E): H 7.926 7.926 7.681 0.245 RESID 17 (K): N 118.801 118.801 119.440 -0.639 RESID 17 (K): HA 4.094 4.094 4.097 -0.003 RESID 17 (K): C 178.853 178.853 178.747 0.106 RESID 17 (K): CA 58.471 58.471 58.866 -0.395 RESID 17 (K): CB 32.362 32.362 31.853 0.509 RESID 17 (K): H 7.518 7.518 7.437 0.081 RESID 18 (V): N 118.034 118.034 120.660 -2.626 RESID 18 (V): HA 3.512 3.512 3.649 -0.137 RESID 18 (V): C 178.362 178.362 177.721 0.641 RESID 18 (V): CA 66.019 66.019 66.645 -0.626 RESID 18 (V): CB 31.649 31.649 31.516 0.133 RESID 18 (V): H 8.048 8.048 7.462 0.586 RESID 19 (K): N 118.427 118.427 118.535 -0.108 RESID 19 (K): HA 4.010 4.010 4.282 -0.272 RESID 19 (K): C 177.706 177.706 177.117 0.589 RESID 19 (K): CA 58.985 58.985 58.588 0.397 RESID 19 (K): CB 32.424 32.424 31.991 0.433 RESID 19 (K): H 8.008 8.008 7.413 0.595 RESID 20 (A): N 119.177 119.177 121.139 -1.962 RESID 20 (A): HA 4.316 4.316 4.181 0.135 RESID 20 (A): C 178.269 178.269 179.780 -1.511 RESID 20 (A): CA 52.631 52.631 54.197 -1.565 RESID 20 (A): CB 19.133 19.133 18.719 0.414 RESID 20 (A): H 7.259 7.259 7.412 -0.153 RESID 21 (L): N 118.596 118.596 114.511 4.085 RESID 21 (L): HA 4.261 4.261 4.230 0.031 RESID 21 (L): C 177.732 177.732 177.276 0.456 RESID 21 (L): CA 55.657 55.657 56.015 -0.358 RESID 21 (L): CB 43.133 43.133 42.450 0.683 RESID 21 (L): H 7.373 7.373 7.433 -0.060 RESID 22 (G): N 107.926 107.926 104.178 3.748 RESID 22 (G): C 173.362 173.362 172.146 1.216 RESID 22 (G): CA 45.197 45.197 44.856 0.341 RESID 22 (G): H 8.144 8.144 7.311 0.833 RESID 23 (G): N 108.242 108.242 105.100 3.142 RESID 23 (G): C 174.110 174.110 172.930 1.180 RESID 23 (G): CA 44.684 44.684 45.140 -0.456 RESID 23 (G): H 8.157 8.157 8.182 -0.025 RESID 24 (G): N 106.969 106.969 107.719 -0.750 RESID 24 (G): C 175.172 175.172 174.485 0.687 RESID 24 (G): CA 44.439 44.439 44.633 -0.194 RESID 24 (G): H 8.466 8.466 8.065 0.401 RESID 25 (G): N 108.946 108.946 111.558 -2.612 RESID 25 (G): C 176.321 176.321 174.885 1.436 RESID 25 (G): CA 47.099 47.099 45.553 1.546 RESID 25 (G): H 8.618 8.618 7.899 0.719 RESID 26 (R): N 123.559 123.559 122.459 1.100 RESID 26 (R): HA 4.279 4.279 4.500 -0.221 RESID 26 (R): C 178.076 178.076 178.035 0.041 RESID 26 (R): CA 57.915 57.915 57.918 -0.003 RESID 26 (R): CB 29.910 29.910 30.308 -0.398 RESID 26 (R): H 8.789 8.789 8.394 0.395 RESID 27 (I): N 118.726 118.726 119.485 -0.759 RESID 27 (I): HA 3.786 3.786 3.827 -0.041 RESID 27 (I): C 177.639 177.639 177.960 -0.321 RESID 27 (I): CA 63.624 63.624 64.717 -1.093 RESID 27 (I): CB 36.955 36.955 37.356 -0.401 RESID 27 (I): H 7.762 7.762 8.100 -0.338 RESID 28 (E): N 119.843 119.843 118.546 1.297 RESID 28 (E): HA 4.013 4.013 3.969 0.044 RESID 28 (E): C 179.447 179.447 178.849 0.598 RESID 28 (E): CA 59.583 59.583 60.300 -0.717 RESID 28 (E): CB 29.060 29.060 29.242 -0.182 RESID 28 (E): H 7.867 7.867 8.741 -0.874 RESID 29 (E): N 118.447 118.447 118.969 -0.522 RESID 29 (E): HA 4.087 4.087 4.096 -0.009 RESID 29 (E): C 179.310 179.310 178.881 0.429 RESID 29 (E): CA 59.280 59.280 58.556 0.724 RESID 29 (E): CB 29.336 29.336 29.142 0.194 RESID 29 (E): H 7.755 7.755 7.627 0.128 RESID 30 (L): N 121.135 121.135 121.552 -0.417 RESID 30 (L): HA 4.096 4.096 3.989 0.107 RESID 30 (L): C 178.928 178.928 178.737 0.191 RESID 30 (L): CA 58.105 58.105 58.286 -0.181 RESID 30 (L): CB 41.680 41.680 42.133 -0.453 RESID 30 (L): H 7.785 7.785 7.610 0.175 RESID 31 (K): N 119.130 119.130 117.678 1.452 RESID 31 (K): HA 3.870 3.870 4.088 -0.218 RESID 31 (K): C 179.104 179.104 179.020 0.084 RESID 31 (K): CA 60.716 60.716 59.458 1.258 RESID 31 (K): CB 32.256 32.256 31.834 0.423 RESID 31 (K): H 8.413 8.413 7.662 0.751 RESID 32 (K): N 119.200 119.200 119.402 -0.202 RESID 32 (K): HA 4.102 4.102 3.941 0.161 RESID 32 (K): C 179.420 179.420 178.790 0.630 RESID 32 (K): CA 59.457 59.457 59.934 -0.477 RESID 32 (K): CB 32.266 32.266 32.219 0.047 RESID 32 (K): H 7.826 7.826 7.519 0.307 RESID 33 (K): N 120.322 120.322 119.052 1.270 RESID 33 (K): HA 4.163 4.163 4.046 0.117 RESID 33 (K): C 179.174 179.174 178.977 0.197 RESID 33 (K): CA 58.748 58.748 58.973 -0.225 RESID 33 (K): CB 31.739 31.739 32.298 -0.559 RESID 33 (K): H 8.003 8.003 7.499 0.504 RESID 34 (Y): N 120.223 120.223 119.628 0.595 RESID 34 (Y): HA 4.056 4.056 4.103 -0.047 RESID 34 (Y): C 176.356 176.356 177.988 -1.632 RESID 34 (Y): CA 61.055 61.055 61.529 -0.474 RESID 34 (Y): CB 38.027 38.027 38.355 -0.328 RESID 34 (Y): H 8.614 8.614 7.574 1.040 RESID 35 (E): N 118.813 118.813 117.098 1.715 RESID 35 (E): HA 3.725 3.725 3.934 -0.209 RESID 35 (E): C 179.787 179.787 178.890 0.897 RESID 35 (E): CA 59.439 59.439 59.945 -0.506 RESID 35 (E): CB 29.128 29.128 29.042 0.086 RESID 35 (E): H 8.103 8.103 7.956 0.147 RESID 36 (E): N 119.670 119.670 119.553 0.117 RESID 36 (E): HA 4.014 4.014 4.098 -0.084 RESID 36 (E): C 179.295 179.295 179.049 0.246 RESID 36 (E): CA 59.263 59.263 59.299 -0.036 RESID 36 (E): CB 29.569 29.569 29.313 0.256 RESID 36 (E): H 8.028 8.028 7.754 0.274 RESID 37 (L): N 121.416 121.416 119.286 2.130 RESID 37 (L): HA 4.019 4.019 3.990 0.029 RESID 37 (L): C 178.277 178.277 178.804 -0.527 RESID 37 (L): CA 57.840 57.840 58.091 -0.251 RESID 37 (L): CB 41.629 41.629 41.418 0.211 RESID 37 (L): H 8.176 8.176 7.430 0.746 RESID 38 (K): N 118.998 118.998 118.130 0.868 RESID 38 (K): HA 3.660 3.660 3.946 -0.286 RESID 38 (K): C 178.923 178.923 179.224 -0.301 RESID 38 (K): CA 60.400 60.400 59.855 0.545 RESID 38 (K): CB 32.062 32.062 32.009 0.053 RESID 38 (K): H 8.260 8.260 7.654 0.606 RESID 39 (K): N 118.070 118.070 119.104 -1.034 RESID 39 (K): HA 4.080 4.080 4.046 0.034 RESID 39 (K): C 178.687 178.687 178.922 -0.235 RESID 39 (K): CA 58.936 58.936 59.365 -0.429 RESID 39 (K): CB 32.149 32.149 32.289 -0.140 RESID 39 (K): H 7.380 7.380 7.593 -0.213 RESID 40 (K): N 118.894 118.894 119.969 -1.075 RESID 40 (K): HA 4.059 4.059 4.069 -0.010 RESID 40 (K): C 179.758 179.758 179.086 0.672 RESID 40 (K): CA 59.062 59.062 59.383 -0.321 RESID 40 (K): CB 32.388 32.388 32.364 0.024 RESID 40 (K): H 7.919 7.919 7.344 0.575 RESID 41 (I): N 118.270 118.270 118.752 -0.482 RESID 41 (I): HA 3.697 3.697 3.745 -0.048 RESID 41 (I): C 178.211 178.211 177.048 1.163 RESID 41 (I): CA 64.714 64.714 64.789 -0.075 RESID 41 (I): CB 37.839 37.839 37.720 0.119 RESID 41 (I): H 8.199 8.199 7.484 0.715 RESID 42 (E): N 120.117 120.117 117.218 2.899 RESID 42 (E): HA 4.091 4.091 4.035 0.056 RESID 42 (E): C 178.736 178.736 177.533 1.203 RESID 42 (E): CA 58.880 58.880 58.774 0.106 RESID 42 (E): CB 29.391 29.391 30.013 -0.622 RESID 42 (E): H 7.738 7.738 7.563 0.175 RESID 43 (E): N 117.194 117.194 117.311 -0.117 RESID 43 (E): HA 4.299 4.299 4.161 0.138 RESID 43 (E): C 177.658 177.658 177.718 -0.060 RESID 43 (E): CA 56.793 56.793 57.048 -0.255 RESID 43 (E): CB 29.933 29.933 29.982 -0.049 RESID 43 (E): H 7.698 7.698 7.475 0.223 RESID 44 (L): N 120.812 120.812 121.719 -0.907 RESID 44 (L): HA 4.239 4.239 4.079 0.160 RESID 44 (L): C 178.682 178.682 177.443 1.239 RESID 44 (L): CA 56.496 56.496 55.474 1.022 RESID 44 (L): CB 42.647 42.647 41.125 1.522 RESID 44 (L): H 7.593 7.593 7.463 0.130 RESID 45 (G): N 108.681 108.681 111.535 -2.854 RESID 45 (G): C 174.957 174.957 174.117 0.840 RESID 45 (G): CA 46.086 46.086 45.939 0.147 RESID 45 (G): H 8.234 8.234 7.907 0.327 RESID 46 (G): N 108.057 108.057 109.168 -1.111 RESID 46 (G): C 174.777 174.777 174.327 0.450 RESID 46 (G): CA 45.364 45.364 44.325 1.038 RESID 46 (G): H 8.182 8.182 8.067 0.115 RESID 47 (G): N 108.494 108.494 107.287 1.207 RESID 47 (G): C 174.572 174.572 173.918 0.654 RESID 47 (G): CA 45.155 45.155 45.178 -0.023 RESID 47 (G): H 8.087 8.087 8.089 -0.002 RESID 48 (G): N 108.285 108.285 110.310 -2.025 RESID 48 (G): C 174.495 174.495 174.930 -0.435 RESID 48 (G): CA 45.454 45.454 46.403 -0.949 RESID 48 (G): H 8.323 8.323 8.155 0.168 RESID 49 (E): N 121.070 121.070 122.226 -1.156 RESID 49 (E): HA 4.417 4.417 4.427 -0.010 RESID 49 (E): C 177.226 177.226 177.613 -0.387 RESID 49 (E): CA 56.571 56.571 56.629 -0.058 RESID 49 (E): CB 29.666 29.666 29.562 0.104 RESID 49 (E): H 8.483 8.483 8.677 -0.194 RESID 50 (V): N 121.794 121.794 115.753 6.041 RESID 50 (V): HA 3.781 3.781 3.761 0.020 RESID 50 (V): C 176.860 176.860 177.441 -0.581 RESID 50 (V): CA 65.080 65.080 64.684 0.396 RESID 50 (V): CB 32.253 32.253 31.116 1.137 RESID 50 (V): H 8.068 8.068 7.930 0.138 RESID 51 (K): N 120.593 120.593 118.783 1.810 RESID 51 (K): HA 4.207 4.207 4.379 -0.172 RESID 51 (K): C 178.667 178.667 179.008 -0.341 RESID 51 (K): CA 59.335 59.335 58.880 0.455 RESID 51 (K): CB 32.258 32.258 31.927 0.331 RESID 51 (K): H 8.253 8.253 7.673 0.580 RESID 52 (K): N 117.572 117.572 119.715 -2.143 RESID 52 (K): HA 4.168 4.168 4.073 0.095 RESID 52 (K): C 179.248 179.248 178.564 0.684 RESID 52 (K): CA 59.014 59.014 59.579 -0.565 RESID 52 (K): CB 32.180 32.180 32.240 -0.060 RESID 52 (K): H 7.629 7.629 7.426 0.203 RESID 53 (V): N 119.059 119.059 119.128 -0.069 RESID 53 (V): HA 3.792 3.792 4.029 -0.237 RESID 53 (V): C 177.987 177.987 178.419 -0.432 RESID 53 (V): CA 66.031 66.031 64.888 1.143 RESID 53 (V): CB 31.371 31.371 31.214 0.157 RESID 53 (V): H 7.638 7.638 7.636 0.002 RESID 54 (E): N 120.388 120.388 119.414 0.974 RESID 54 (E): HA 3.844 3.844 3.955 -0.111 RESID 54 (E): C 179.624 179.624 178.890 0.734 RESID 54 (E): CA 60.241 60.241 59.750 0.491 RESID 54 (E): CB 29.818 29.818 29.215 0.603 RESID 54 (E): H 8.603 8.603 7.676 0.927 RESID 55 (E): N 118.533 118.533 119.283 -0.750 RESID 55 (E): HA 4.089 4.089 4.036 0.053 RESID 55 (E): C 179.158 179.158 178.745 0.413 RESID 55 (E): CA 59.334 59.334 59.555 -0.221 RESID 55 (E): CB 29.337 29.337 29.753 -0.416 RESID 55 (E): H 7.904 7.904 7.676 0.228 RESID 56 (E): N 120.258 120.258 118.845 1.413 RESID 56 (E): HA 4.100 4.100 4.049 0.051 RESID 56 (E): C 179.867 179.867 178.876 0.991 RESID 56 (E): CA 59.663 59.663 58.886 0.777 RESID 56 (E): CB 30.050 30.050 29.366 0.684 RESID 56 (E): H 7.902 7.902 7.628 0.274 RESID 57 (V): N 121.168 121.168 121.015 0.153 RESID 57 (V): HA 3.568 3.568 3.569 -0.001 RESID 57 (V): C 176.994 176.994 176.950 0.044 RESID 57 (V): CA 66.896 66.896 64.375 2.521 RESID 57 (V): CB 31.527 31.527 31.616 -0.090 RESID 57 (V): H 8.613 8.613 7.487 1.126 RESID 58 (K): N 120.234 120.234 118.908 1.326 RESID 58 (K): HA 4.202 4.202 3.976 0.226 RESID 58 (K): C 179.131 179.131 178.222 0.909 RESID 58 (K): CA 59.587 59.587 59.627 -0.040 RESID 58 (K): CB 32.291 32.291 31.491 0.800 RESID 58 (K): H 7.810 7.810 7.568 0.242 RESID 59 (K): N 118.301 118.301 118.780 -0.479 RESID 59 (K): HA 4.093 4.093 4.042 0.051 RESID 59 (K): C 179.281 179.281 178.347 0.934 RESID 59 (K): CA 59.428 59.428 59.142 0.286 RESID 59 (K): CB 32.379 32.379 31.894 0.485 RESID 59 (K): H 7.876 7.876 7.398 0.478 RESID 60 (L): N 121.224 121.224 120.287 0.937 RESID 60 (L): HA 4.234 4.234 4.000 0.234 RESID 60 (L): C 178.636 178.636 178.673 -0.037 RESID 60 (L): CA 58.157 58.157 57.818 0.339 RESID 60 (L): CB 41.634 41.634 41.282 0.352 RESID 60 (L): H 7.893 7.893 7.530 0.363 RESID 61 (E): N 118.660 118.660 118.014 0.646 RESID 61 (E): HA 3.799 3.799 4.084 -0.285 RESID 61 (E): C 179.094 179.094 178.775 0.319 RESID 61 (E): CA 60.272 60.272 59.007 1.265 RESID 61 (E): CB 30.003 30.003 28.515 1.488 RESID 61 (E): H 8.644 8.644 7.802 0.842 RESID 62 (E): N 117.555 117.555 119.649 -2.094 RESID 62 (E): HA 3.996 3.996 4.024 -0.028 RESID 62 (E): C 178.940 178.940 179.068 -0.128 RESID 62 (E): CA 59.168 59.168 59.421 -0.253 RESID 62 (E): CB 29.547 29.547 29.347 0.200 RESID 62 (E): H 7.995 7.995 7.548 0.447 RESID 63 (E): N 119.097 119.097 118.296 0.801 RESID 63 (E): HA 4.029 4.029 4.138 -0.109 RESID 63 (E): C 179.890 179.890 179.035 0.855 RESID 63 (E): CA 59.341 59.341 58.768 0.573 RESID 63 (E): CB 29.667 29.667 29.081 0.586 RESID 63 (E): H 7.983 7.983 7.725 0.258 RESID 64 (I): N 118.247 118.247 119.799 -1.552 RESID 64 (I): HA 3.720 3.720 3.776 -0.056 RESID 64 (I): C 177.858 177.858 178.757 -0.899 RESID 64 (I): CA 64.496 64.496 64.591 -0.094 RESID 64 (I): CB 37.981 37.981 37.657 0.324 RESID 64 (I): H 8.261 8.261 7.228 1.033 RESID 65 (K): N 118.693 118.693 120.089 -1.396 RESID 65 (K): HA 4.098 4.098 4.151 -0.053 RESID 65 (K): C 177.244 177.244 177.623 -0.379 RESID 65 (K): CA 58.653 58.653 58.590 0.063 RESID 65 (K): CB 32.705 32.705 31.911 0.794 RESID 65 (K): H 7.661 7.661 7.732 -0.071 RESID 66 (K): N 116.933 116.933 116.142 0.791 RESID 66 (K): HA 4.338 4.338 4.110 0.228 RESID 66 (K): C 176.011 176.011 176.946 -0.935 RESID 66 (K): CA 56.459 56.459 57.596 -1.137 RESID 66 (K): CB 33.131 33.131 32.820 0.311 RESID 66 (K): H 7.261 7.261 7.563 -0.302 N HA C CA CB H RESID 3 (R): 2.742 0.025 0.519 -0.134 0.840 0.267 RESID 4 (V): -0.616 0.013 -0.752 -0.563 0.169 0.297 RESID 5 (K): 1.952 0.132 0.473 -0.110 0.325 -0.424 RESID 6 (A): -1.133 0.170 1.597 -0.254 0.022 0.462 RESID 7 (L): 1.115 0.097 -0.130 -0.258 1.016 0.093 RESID 8 (E): 1.529 -0.202 1.025 0.668 0.724 0.556 RESID 9 (E): -0.695 -0.011 0.648 -0.037 0.118 0.479 RESID 10 (K): 1.801 0.054 0.353 0.228 0.327 0.398 RESID 11 (V): -1.977 0.010 0.646 -0.063 -0.035 0.789 RESID 12 (K): 3.742 0.405 0.853 -0.161 -0.058 0.721 RESID 13 (A): -0.699 0.279 0.844 -0.322 -0.328 0.404 RESID 14 (L): -0.194 0.164 -0.262 -0.530 0.914 0.384 RESID 15 (E): 1.722 -0.019 -0.423 1.065 0.908 0.649 RESID 16 (E): -1.208 -0.068 0.304 -0.021 -0.102 0.245 RESID 17 (K): -0.639 -0.003 0.106 -0.395 0.509 0.081 RESID 18 (V): -2.626 -0.137 0.641 -0.626 0.133 0.586 RESID 19 (K): -0.108 -0.272 0.589 0.397 0.433 0.595 RESID 20 (A): -1.962 0.135 -1.511 -1.565 0.414 -0.153 RESID 21 (L): 4.085 0.031 0.456 -0.358 0.683 -0.060 RESID 22 (G): 3.748 ----- 1.216 0.341 ----- 0.833 RESID 23 (G): 3.142 ----- 1.180 -0.456 ----- -0.025 RESID 24 (G): -0.750 ----- 0.687 -0.194 ----- 0.401 RESID 25 (G): -2.612 ----- 1.436 1.546 ----- 0.719 RESID 26 (R): 1.100 -0.221 0.041 -0.003 -0.398 0.395 RESID 27 (I): -0.759 -0.041 -0.321 -1.093 -0.401 -0.338 RESID 28 (E): 1.297 0.044 0.598 -0.717 -0.182 -0.874 RESID 29 (E): -0.522 -0.009 0.429 0.724 0.194 0.128 RESID 30 (L): -0.417 0.107 0.191 -0.181 -0.453 0.175 RESID 31 (K): 1.452 -0.218 0.084 1.258 0.423 0.751 RESID 32 (K): -0.202 0.161 0.630 -0.477 0.047 0.307 RESID 33 (K): 1.270 0.117 0.197 -0.225 -0.559 0.504 RESID 34 (Y): 0.595 -0.047 -1.632 -0.474 -0.328 1.040 RESID 35 (E): 1.715 -0.209 0.897 -0.506 0.086 0.147 RESID 36 (E): 0.117 -0.084 0.246 -0.036 0.256 0.274 RESID 37 (L): 2.130 0.029 -0.527 -0.251 0.211 0.746 RESID 38 (K): 0.868 -0.286 -0.301 0.545 0.053 0.606 RESID 39 (K): -1.034 0.034 -0.235 -0.429 -0.140 -0.213 RESID 40 (K): -1.075 -0.010 0.672 -0.321 0.024 0.575 RESID 41 (I): -0.482 -0.048 1.163 -0.075 0.119 0.715 RESID 42 (E): 2.899 0.056 1.203 0.106 -0.622 0.175 RESID 43 (E): -0.117 0.138 -0.060 -0.255 -0.049 0.223 RESID 44 (L): -0.907 0.160 1.239 1.022 1.522 0.130 RESID 45 (G): -2.854 ----- 0.840 0.147 ----- 0.327 RESID 46 (G): -1.111 ----- 0.450 1.038 ----- 0.115 RESID 47 (G): 1.207 ----- 0.654 -0.023 ----- -0.002 RESID 48 (G): -2.025 ----- -0.435 -0.949 ----- 0.168 RESID 49 (E): -1.156 -0.010 -0.387 -0.058 0.104 -0.194 RESID 50 (V): 6.041 0.020 -0.581 0.396 1.137 0.138 RESID 51 (K): 1.810 -0.172 -0.341 0.455 0.331 0.580 RESID 52 (K): -2.143 0.095 0.684 -0.565 -0.060 0.203 RESID 53 (V): -0.069 -0.237 -0.432 1.143 0.157 0.002 RESID 54 (E): 0.974 -0.111 0.734 0.491 0.603 0.927 RESID 55 (E): -0.750 0.053 0.413 -0.221 -0.416 0.228 RESID 56 (E): 1.413 0.051 0.991 0.777 0.684 0.274 RESID 57 (V): 0.153 -0.001 0.044 2.521 -0.090 1.126 RESID 58 (K): 1.326 0.226 0.909 -0.040 0.800 0.242 RESID 59 (K): -0.479 0.051 0.934 0.286 0.485 0.478 RESID 60 (L): 0.937 0.234 -0.037 0.339 0.352 0.363 RESID 61 (E): 0.646 -0.285 0.319 1.265 1.488 0.842 RESID 62 (E): -2.094 -0.028 -0.128 -0.253 0.200 0.447 RESID 63 (E): 0.801 -0.109 0.855 0.573 0.586 0.258 RESID 64 (I): -1.552 -0.056 -0.899 -0.094 0.324 1.033 RESID 65 (K): -1.396 -0.053 -0.379 0.063 0.794 -0.071 RESID 66 (K): 0.791 0.228 -0.935 -1.137 0.311 -0.302 DATA CS_STAT_INFO N RMS: 1.802 ppm Count: 64 Average Difference: -0.293 +/- 1.792 ppm DATA CS_STAT_INFO HA RMS: 0.150 ppm Count: 73 Average Difference: -0.022 +/- 0.149 ppm DATA CS_STAT_INFO C RMS: 0.737 ppm Count: 64 Average Difference: -0.286 +/- 0.685 ppm DATA CS_STAT_INFO CA RMS: 0.678 ppm Count: 65 Average Difference: -0.040 +/- 0.682 ppm DATA CS_STAT_INFO CB RMS: 0.540 ppm Count: 56 Average Difference: -0.261 +/- 0.477 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 64 Average Difference: -0.327 +/- 0.376 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.560 4.560 4.457 0.103 RESID 2 (S): CA 58.366 58.366 59.637 -1.271 RESID 3 (R): N 125.213 125.213 121.896 3.317 RESID 3 (R): HA 4.266 4.266 4.290 -0.024 RESID 3 (R): C 178.381 178.381 178.091 0.290 RESID 3 (R): CA 58.396 58.396 58.580 -0.184 RESID 3 (R): CB 30.655 30.655 29.342 1.313 RESID 3 (R): H 8.874 8.874 8.396 0.478 RESID 4 (V): N 119.320 119.320 119.245 0.075 RESID 4 (V): HA 3.798 3.798 3.846 -0.048 RESID 4 (V): C 177.004 177.004 177.549 -0.545 RESID 4 (V): CA 65.515 65.515 65.702 -0.187 RESID 4 (V): CB 31.803 31.803 31.244 0.559 RESID 4 (V): H 8.112 8.112 8.182 -0.070 RESID 5 (K): N 122.279 122.279 120.376 1.903 RESID 5 (K): HA 4.162 4.162 4.045 0.117 RESID 5 (K): C 178.547 178.547 178.364 0.183 RESID 5 (K): CA 58.758 58.758 58.727 0.031 RESID 5 (K): CB 32.010 32.010 31.844 0.166 RESID 5 (K): H 7.847 7.847 7.527 0.320 RESID 6 (A): N 120.295 120.295 121.711 -1.416 RESID 6 (A): HA 4.211 4.211 4.039 0.172 RESID 6 (A): C 180.834 180.834 179.215 1.619 RESID 6 (A): CA 54.903 54.903 54.982 -0.079 RESID 6 (A): CB 18.132 18.132 18.177 -0.045 RESID 6 (A): H 7.975 7.975 7.610 0.365 RESID 7 (L): N 119.570 119.570 118.311 1.259 RESID 7 (L): HA 4.172 4.172 4.042 0.130 RESID 7 (L): C 178.431 178.431 178.644 -0.213 RESID 7 (L): CA 57.679 57.679 57.957 -0.278 RESID 7 (L): CB 42.035 42.035 41.222 0.813 RESID 7 (L): H 7.650 7.650 7.671 -0.021 RESID 8 (E): N 119.934 119.934 118.414 1.520 RESID 8 (E): HA 3.859 3.859 4.066 -0.207 RESID 8 (E): C 179.534 179.534 178.442 1.092 RESID 8 (E): CA 60.037 60.037 59.383 0.654 RESID 8 (E): CB 29.467 29.467 28.744 0.723 RESID 8 (E): H 8.411 8.411 7.843 0.568 RESID 9 (E): N 118.234 118.234 118.896 -0.662 RESID 9 (E): HA 4.060 4.060 4.065 -0.005 RESID 9 (E): C 179.596 179.596 178.970 0.626 RESID 9 (E): CA 59.330 59.330 59.411 -0.081 RESID 9 (E): CB 29.418 29.418 29.269 0.149 RESID 9 (E): H 8.206 8.206 7.753 0.453 RESID 10 (K): N 121.042 121.042 119.374 1.668 RESID 10 (K): HA 4.183 4.183 4.132 0.051 RESID 10 (K): C 179.380 179.380 179.034 0.346 RESID 10 (K): CA 59.325 59.325 59.095 0.230 RESID 10 (K): CB 32.409 32.409 32.104 0.305 RESID 10 (K): H 7.931 7.931 7.550 0.381 RESID 11 (V): N 118.662 118.662 120.596 -1.934 RESID 11 (V): HA 3.814 3.814 3.821 -0.007 RESID 11 (V): C 178.845 178.845 178.265 0.580 RESID 11 (V): CA 66.988 66.988 66.944 0.044 RESID 11 (V): CB 31.654 31.654 31.684 -0.030 RESID 11 (V): H 8.371 8.371 7.588 0.783 RESID 12 (K): N 123.188 123.188 119.552 3.636 RESID 12 (K): HA 4.226 4.226 3.933 0.293 RESID 12 (K): C 179.098 179.098 178.286 0.812 RESID 12 (K): CA 59.483 59.483 59.367 0.116 RESID 12 (K): CB 32.206 32.206 32.355 -0.149 RESID 12 (K): H 8.276 8.276 7.519 0.757 RESID 13 (A): N 121.169 121.169 121.696 -0.527 RESID 13 (A): HA 4.258 4.258 3.983 0.275 RESID 13 (A): C 180.169 180.169 179.297 0.872 RESID 13 (A): CA 54.636 54.636 54.946 -0.310 RESID 13 (A): CB 18.107 18.107 18.458 -0.351 RESID 13 (A): H 7.829 7.829 7.434 0.395 RESID 14 (L): N 118.104 118.104 118.279 -0.175 RESID 14 (L): HA 4.156 4.156 4.004 0.152 RESID 14 (L): C 177.614 177.614 177.902 -0.288 RESID 14 (L): CA 56.605 56.605 57.184 -0.579 RESID 14 (L): CB 42.795 42.795 41.900 0.895 RESID 14 (L): H 7.781 7.781 7.390 0.391 RESID 15 (E): N 120.632 120.632 118.666 1.966 RESID 15 (E): HA 3.367 3.367 3.434 -0.067 RESID 15 (E): C 178.243 178.243 178.519 -0.276 RESID 15 (E): CA 60.586 60.586 59.592 0.994 RESID 15 (E): CB 29.829 29.829 29.238 0.591 RESID 15 (E): H 7.873 7.873 7.325 0.548 RESID 16 (E): N 115.775 115.775 117.047 -1.272 RESID 16 (E): HA 3.959 3.959 3.992 -0.033 RESID 16 (E): C 179.006 179.006 178.532 0.474 RESID 16 (E): CA 59.092 59.092 59.226 -0.134 RESID 16 (E): CB 29.353 29.353 29.032 0.321 RESID 16 (E): H 7.926 7.926 7.845 0.081 RESID 17 (K): N 118.801 118.801 119.040 -0.239 RESID 17 (K): HA 4.094 4.094 4.093 0.001 RESID 17 (K): C 178.853 178.853 178.192 0.661 RESID 17 (K): CA 58.471 58.471 58.911 -0.440 RESID 17 (K): CB 32.362 32.362 31.892 0.470 RESID 17 (K): H 7.518 7.518 7.561 -0.043 RESID 18 (V): N 118.034 118.034 118.614 -0.580 RESID 18 (V): HA 3.512 3.512 3.806 -0.294 RESID 18 (V): C 178.362 178.362 178.386 -0.024 RESID 18 (V): CA 66.019 66.019 65.797 0.222 RESID 18 (V): CB 31.649 31.649 31.382 0.267 RESID 18 (V): H 8.048 8.048 7.250 0.798 RESID 19 (K): N 118.427 118.427 118.633 -0.206 RESID 19 (K): HA 4.010 4.010 4.077 -0.067 RESID 19 (K): C 177.706 177.706 177.886 -0.180 RESID 19 (K): CA 58.985 58.985 58.398 0.587 RESID 19 (K): CB 32.424 32.424 31.204 1.220 RESID 19 (K): H 8.008 8.008 7.559 0.449 RESID 20 (A): N 119.177 119.177 120.052 -0.875 RESID 20 (A): HA 4.316 4.316 4.353 -0.037 RESID 20 (A): C 178.269 178.269 178.553 -0.284 RESID 20 (A): CA 52.631 52.631 52.952 -0.321 RESID 20 (A): CB 19.133 19.133 18.591 0.542 RESID 20 (A): H 7.259 7.259 7.436 -0.177 RESID 21 (L): N 118.596 118.596 117.737 0.859 RESID 21 (L): HA 4.261 4.261 4.080 0.181 RESID 21 (L): C 177.732 177.732 177.460 0.272 RESID 21 (L): CA 55.657 55.657 56.301 -0.644 RESID 21 (L): CB 43.133 43.133 42.391 0.742 RESID 21 (L): H 7.373 7.373 7.484 -0.111 RESID 22 (G): N 107.926 107.926 103.742 4.184 RESID 22 (G): C 173.362 173.362 174.286 -0.924 RESID 22 (G): CA 45.197 45.197 44.740 0.457 RESID 22 (G): H 8.144 8.144 7.399 0.745 RESID 23 (G): N 108.242 108.242 109.963 -1.721 RESID 23 (G): C 174.110 174.110 174.268 -0.158 RESID 23 (G): CA 44.684 44.684 45.385 -0.701 RESID 23 (G): H 8.157 8.157 8.094 0.063 RESID 24 (G): N 106.969 106.969 109.767 -2.798 RESID 24 (G): C 175.172 175.172 174.608 0.564 RESID 24 (G): CA 44.439 44.439 44.857 -0.418 RESID 24 (G): H 8.466 8.466 8.154 0.312 RESID 25 (G): N 108.946 108.946 114.108 -5.162 RESID 25 (G): C 176.321 176.321 174.936 1.385 RESID 25 (G): CA 47.099 47.099 45.356 1.742 RESID 25 (G): H 8.618 8.618 8.007 0.611 RESID 26 (R): N 123.559 123.559 123.519 0.040 RESID 26 (R): HA 4.279 4.279 4.416 -0.137 RESID 26 (R): C 178.076 178.076 178.439 -0.363 RESID 26 (R): CA 57.915 57.915 58.323 -0.408 RESID 26 (R): CB 29.910 29.910 30.429 -0.519 RESID 26 (R): H 8.789 8.789 8.314 0.475 RESID 27 (I): N 118.726 118.726 118.272 0.454 RESID 27 (I): HA 3.786 3.786 3.818 -0.032 RESID 27 (I): C 177.639 177.639 177.952 -0.313 RESID 27 (I): CA 63.624 63.624 65.102 -1.478 RESID 27 (I): CB 36.955 36.955 37.353 -0.398 RESID 27 (I): H 7.762 7.762 8.262 -0.500 RESID 28 (E): N 119.843 119.843 118.698 1.145 RESID 28 (E): HA 4.013 4.013 4.040 -0.027 RESID 28 (E): C 179.447 179.447 179.060 0.387 RESID 28 (E): CA 59.583 59.583 60.105 -0.521 RESID 28 (E): CB 29.060 29.060 29.094 -0.034 RESID 28 (E): H 7.867 7.867 8.734 -0.867 RESID 29 (E): N 118.447 118.447 118.986 -0.539 RESID 29 (E): HA 4.087 4.087 4.114 -0.027 RESID 29 (E): C 179.310 179.310 178.900 0.410 RESID 29 (E): CA 59.280 59.280 58.617 0.663 RESID 29 (E): CB 29.336 29.336 29.217 0.119 RESID 29 (E): H 7.755 7.755 7.662 0.093 RESID 30 (L): N 121.135 121.135 121.634 -0.499 RESID 30 (L): HA 4.096 4.096 3.983 0.113 RESID 30 (L): C 178.928 178.928 178.747 0.181 RESID 30 (L): CA 58.105 58.105 58.311 -0.206 RESID 30 (L): CB 41.680 41.680 42.165 -0.485 RESID 30 (L): H 7.785 7.785 7.637 0.148 RESID 31 (K): N 119.130 119.130 117.895 1.235 RESID 31 (K): HA 3.870 3.870 4.122 -0.252 RESID 31 (K): C 179.104 179.104 178.894 0.210 RESID 31 (K): CA 60.716 60.716 59.439 1.277 RESID 31 (K): CB 32.256 32.256 31.761 0.495 RESID 31 (K): H 8.413 8.413 7.671 0.742 RESID 32 (K): N 119.200 119.200 119.723 -0.523 RESID 32 (K): HA 4.102 4.102 3.983 0.119 RESID 32 (K): C 179.420 179.420 179.174 0.246 RESID 32 (K): CA 59.457 59.457 59.392 0.065 RESID 32 (K): CB 32.266 32.266 32.248 0.018 RESID 32 (K): H 7.826 7.826 7.492 0.334 RESID 33 (K): N 120.322 120.322 119.074 1.248 RESID 33 (K): HA 4.163 4.163 4.071 0.092 RESID 33 (K): C 179.174 179.174 178.966 0.208 RESID 33 (K): CA 58.748 58.748 58.404 0.344 RESID 33 (K): CB 31.739 31.739 32.139 -0.400 RESID 33 (K): H 8.003 8.003 7.501 0.502 RESID 34 (Y): N 120.223 120.223 119.569 0.654 RESID 34 (Y): HA 4.056 4.056 4.115 -0.059 RESID 34 (Y): C 176.356 176.356 178.060 -1.704 RESID 34 (Y): CA 61.055 61.055 61.682 -0.627 RESID 34 (Y): CB 38.027 38.027 38.340 -0.313 RESID 34 (Y): H 8.614 8.614 7.597 1.017 RESID 35 (E): N 118.813 118.813 117.620 1.193 RESID 35 (E): HA 3.725 3.725 3.944 -0.219 RESID 35 (E): C 179.787 179.787 178.766 1.021 RESID 35 (E): CA 59.439 59.439 59.930 -0.491 RESID 35 (E): CB 29.128 29.128 29.048 0.080 RESID 35 (E): H 8.103 8.103 7.945 0.158 RESID 36 (E): N 119.670 119.670 119.550 0.120 RESID 36 (E): HA 4.014 4.014 4.085 -0.071 RESID 36 (E): C 179.295 179.295 179.062 0.233 RESID 36 (E): CA 59.263 59.263 59.240 0.023 RESID 36 (E): CB 29.569 29.569 29.447 0.122 RESID 36 (E): H 8.028 8.028 7.733 0.295 RESID 37 (L): N 121.416 121.416 119.729 1.687 RESID 37 (L): HA 4.019 4.019 3.994 0.025 RESID 37 (L): C 178.277 178.277 179.016 -0.739 RESID 37 (L): CA 57.840 57.840 57.902 -0.062 RESID 37 (L): CB 41.629 41.629 41.384 0.245 RESID 37 (L): H 8.176 8.176 7.331 0.845 RESID 38 (K): N 118.998 118.998 117.948 1.050 RESID 38 (K): HA 3.660 3.660 3.904 -0.244 RESID 38 (K): C 178.923 178.923 178.949 -0.026 RESID 38 (K): CA 60.400 60.400 60.110 0.290 RESID 38 (K): CB 32.062 32.062 32.073 -0.011 RESID 38 (K): H 8.260 8.260 7.616 0.644 RESID 39 (K): N 118.070 118.070 117.512 0.558 RESID 39 (K): HA 4.080 4.080 4.230 -0.150 RESID 39 (K): C 178.687 178.687 178.969 -0.282 RESID 39 (K): CA 58.936 58.936 59.336 -0.400 RESID 39 (K): CB 32.149 32.149 32.200 -0.051 RESID 39 (K): H 7.380 7.380 7.716 -0.336 RESID 40 (K): N 118.894 118.894 119.895 -1.001 RESID 40 (K): HA 4.059 4.059 4.069 -0.010 RESID 40 (K): C 179.758 179.758 179.041 0.717 RESID 40 (K): CA 59.062 59.062 59.503 -0.441 RESID 40 (K): CB 32.388 32.388 32.234 0.153 RESID 40 (K): H 7.919 7.919 7.356 0.564 RESID 41 (I): N 118.270 118.270 118.435 -0.165 RESID 41 (I): HA 3.697 3.697 3.818 -0.121 RESID 41 (I): C 178.211 178.211 178.108 0.103 RESID 41 (I): CA 64.714 64.714 64.668 0.046 RESID 41 (I): CB 37.839 37.839 37.767 0.072 RESID 41 (I): H 8.199 8.199 7.591 0.608 RESID 42 (E): N 120.117 120.117 117.971 2.146 RESID 42 (E): HA 4.091 4.091 4.069 0.022 RESID 42 (E): C 178.736 178.736 177.430 1.306 RESID 42 (E): CA 58.880 58.880 58.874 0.006 RESID 42 (E): CB 29.391 29.391 29.746 -0.355 RESID 42 (E): H 7.738 7.738 7.560 0.178 RESID 43 (E): N 117.194 117.194 116.538 0.656 RESID 43 (E): HA 4.299 4.299 4.229 0.070 RESID 43 (E): C 177.658 177.658 176.495 1.163 RESID 43 (E): CA 56.793 56.793 56.608 0.184 RESID 43 (E): CB 29.933 29.933 30.366 -0.432 RESID 43 (E): H 7.698 7.698 7.548 0.150 RESID 44 (L): N 120.812 120.812 120.291 0.521 RESID 44 (L): HA 4.239 4.239 4.082 0.157 RESID 44 (L): C 178.682 178.682 177.403 1.279 RESID 44 (L): CA 56.496 56.496 55.288 1.208 RESID 44 (L): CB 42.647 42.647 42.467 0.180 RESID 44 (L): H 7.593 7.593 7.130 0.463 RESID 45 (G): N 108.681 108.681 109.989 -1.308 RESID 45 (G): C 174.957 174.957 173.909 1.048 RESID 45 (G): CA 46.086 46.086 44.426 1.660 RESID 45 (G): H 8.234 8.234 8.407 -0.173 RESID 46 (G): N 108.057 108.057 108.929 -0.872 RESID 46 (G): C 174.777 174.777 174.666 0.111 RESID 46 (G): CA 45.364 45.364 44.203 1.161 RESID 46 (G): H 8.182 8.182 7.931 0.251 RESID 47 (G): N 108.494 108.494 107.574 0.920 RESID 47 (G): C 174.572 174.572 173.563 1.009 RESID 47 (G): CA 45.155 45.155 44.901 0.254 RESID 47 (G): H 8.087 8.087 8.275 -0.188 RESID 48 (G): N 108.285 108.285 109.084 -0.799 RESID 48 (G): C 174.495 174.495 173.547 0.948 RESID 48 (G): CA 45.454 45.454 44.910 0.544 RESID 48 (G): H 8.323 8.323 8.610 -0.287 RESID 49 (E): N 121.070 121.070 119.899 1.171 RESID 49 (E): HA 4.417 4.417 4.501 -0.084 RESID 49 (E): C 177.226 177.226 178.388 -1.162 RESID 49 (E): CA 56.571 56.571 57.117 -0.546 RESID 49 (E): CB 29.666 29.666 29.970 -0.304 RESID 49 (E): H 8.483 8.483 8.215 0.268 RESID 50 (V): N 121.794 121.794 119.875 1.919 RESID 50 (V): HA 3.781 3.781 3.820 -0.039 RESID 50 (V): C 176.860 176.860 177.349 -0.489 RESID 50 (V): CA 65.080 65.080 65.079 0.001 RESID 50 (V): CB 32.253 32.253 31.084 1.169 RESID 50 (V): H 8.068 8.068 7.946 0.122 RESID 51 (K): N 120.593 120.593 119.201 1.392 RESID 51 (K): HA 4.207 4.207 4.473 -0.266 RESID 51 (K): C 178.667 178.667 178.724 -0.057 RESID 51 (K): CA 59.335 59.335 59.291 0.044 RESID 51 (K): CB 32.258 32.258 31.548 0.710 RESID 51 (K): H 8.253 8.253 8.468 -0.215 RESID 52 (K): N 117.572 117.572 119.472 -1.900 RESID 52 (K): HA 4.168 4.168 4.092 0.076 RESID 52 (K): C 179.248 179.248 178.581 0.667 RESID 52 (K): CA 59.014 59.014 59.067 -0.053 RESID 52 (K): CB 32.180 32.180 32.086 0.094 RESID 52 (K): H 7.629 7.629 7.803 -0.174 RESID 53 (V): N 119.059 119.059 118.811 0.248 RESID 53 (V): HA 3.792 3.792 3.784 0.008 RESID 53 (V): C 177.987 177.987 177.991 -0.004 RESID 53 (V): CA 66.031 66.031 65.012 1.019 RESID 53 (V): CB 31.371 31.371 31.267 0.103 RESID 53 (V): H 7.638 7.638 7.495 0.143 RESID 54 (E): N 120.388 120.388 119.429 0.959 RESID 54 (E): HA 3.844 3.844 3.931 -0.087 RESID 54 (E): C 179.624 179.624 179.096 0.528 RESID 54 (E): CA 60.241 60.241 60.011 0.230 RESID 54 (E): CB 29.818 29.818 29.170 0.648 RESID 54 (E): H 8.603 8.603 7.654 0.949 RESID 55 (E): N 118.533 118.533 118.522 0.011 RESID 55 (E): HA 4.089 4.089 4.070 0.019 RESID 55 (E): C 179.158 179.158 178.956 0.202 RESID 55 (E): CA 59.334 59.334 59.273 0.061 RESID 55 (E): CB 29.337 29.337 29.376 -0.039 RESID 55 (E): H 7.904 7.904 7.589 0.315 RESID 56 (E): N 120.258 120.258 119.677 0.581 RESID 56 (E): HA 4.100 4.100 4.049 0.051 RESID 56 (E): C 179.867 179.867 179.303 0.564 RESID 56 (E): CA 59.663 59.663 59.105 0.558 RESID 56 (E): CB 30.050 30.050 29.379 0.671 RESID 56 (E): H 7.902 7.902 7.433 0.469 RESID 57 (V): N 121.168 121.168 120.053 1.115 RESID 57 (V): HA 3.568 3.568 3.578 -0.010 RESID 57 (V): C 176.994 176.994 177.470 -0.476 RESID 57 (V): CA 66.896 66.896 64.712 2.184 RESID 57 (V): CB 31.527 31.527 31.435 0.092 RESID 57 (V): H 8.613 8.613 7.514 1.099 RESID 58 (K): N 120.234 120.234 118.305 1.929 RESID 58 (K): HA 4.202 4.202 3.934 0.268 RESID 58 (K): C 179.131 179.131 178.863 0.268 RESID 58 (K): CA 59.587 59.587 59.594 -0.007 RESID 58 (K): CB 32.291 32.291 32.071 0.220 RESID 58 (K): H 7.810 7.810 7.471 0.339 RESID 59 (K): N 118.301 118.301 118.549 -0.248 RESID 59 (K): HA 4.093 4.093 4.026 0.067 RESID 59 (K): C 179.281 179.281 178.540 0.741 RESID 59 (K): CA 59.428 59.428 59.115 0.313 RESID 59 (K): CB 32.379 32.379 32.029 0.350 RESID 59 (K): H 7.876 7.876 7.418 0.458 RESID 60 (L): N 121.224 121.224 120.157 1.067 RESID 60 (L): HA 4.234 4.234 3.992 0.242 RESID 60 (L): C 178.636 178.636 178.696 -0.060 RESID 60 (L): CA 58.157 58.157 57.796 0.361 RESID 60 (L): CB 41.634 41.634 41.344 0.290 RESID 60 (L): H 7.893 7.893 7.618 0.275 RESID 61 (E): N 118.660 118.660 118.046 0.614 RESID 61 (E): HA 3.799 3.799 4.064 -0.265 RESID 61 (E): C 179.094 179.094 178.846 0.248 RESID 61 (E): CA 60.272 60.272 58.932 1.340 RESID 61 (E): CB 30.003 30.003 28.671 1.332 RESID 61 (E): H 8.644 8.644 7.838 0.806 RESID 62 (E): N 117.555 117.555 119.088 -1.533 RESID 62 (E): HA 3.996 3.996 4.008 -0.012 RESID 62 (E): C 178.940 178.940 178.913 0.027 RESID 62 (E): CA 59.168 59.168 59.660 -0.492 RESID 62 (E): CB 29.547 29.547 29.426 0.121 RESID 62 (E): H 7.995 7.995 7.632 0.363 RESID 63 (E): N 119.097 119.097 118.119 0.978 RESID 63 (E): HA 4.029 4.029 4.158 -0.129 RESID 63 (E): C 179.890 179.890 178.976 0.914 RESID 63 (E): CA 59.341 59.341 58.826 0.515 RESID 63 (E): CB 29.667 29.667 29.070 0.597 RESID 63 (E): H 7.983 7.983 7.764 0.219 RESID 64 (I): N 118.247 118.247 118.593 -0.346 RESID 64 (I): HA 3.720 3.720 3.810 -0.090 RESID 64 (I): C 177.858 177.858 177.815 0.043 RESID 64 (I): CA 64.496 64.496 64.288 0.208 RESID 64 (I): CB 37.981 37.981 37.458 0.523 RESID 64 (I): H 8.261 8.261 7.220 1.041 RESID 65 (K): N 118.693 118.693 118.687 0.006 RESID 65 (K): HA 4.098 4.098 4.195 -0.097 RESID 65 (K): C 177.244 177.244 177.638 -0.394 RESID 65 (K): CA 58.653 58.653 58.549 0.104 RESID 65 (K): CB 32.705 32.705 32.180 0.525 RESID 65 (K): H 7.661 7.661 7.787 -0.126 RESID 66 (K): N 116.933 116.933 117.374 -0.441 RESID 66 (K): HA 4.338 4.338 4.143 0.195 RESID 66 (K): C 176.011 176.011 176.959 -0.948 RESID 66 (K): CA 56.459 56.459 57.951 -1.492 RESID 66 (K): CB 33.131 33.131 32.854 0.277 RESID 66 (K): H 7.261 7.261 7.612 -0.351 N HA C CA CB H RESID 3 (R): 3.317 -0.024 0.290 -0.184 1.313 0.478 RESID 4 (V): 0.075 -0.048 -0.545 -0.187 0.559 -0.070 RESID 5 (K): 1.903 0.117 0.183 0.031 0.166 0.320 RESID 6 (A): -1.416 0.172 1.619 -0.079 -0.045 0.365 RESID 7 (L): 1.259 0.130 -0.213 -0.278 0.813 -0.021 RESID 8 (E): 1.520 -0.207 1.092 0.654 0.723 0.568 RESID 9 (E): -0.662 -0.005 0.626 -0.081 0.149 0.453 RESID 10 (K): 1.668 0.051 0.346 0.230 0.305 0.381 RESID 11 (V): -1.934 -0.007 0.580 0.044 -0.030 0.783 RESID 12 (K): 3.636 0.293 0.812 0.116 -0.149 0.757 RESID 13 (A): -0.527 0.275 0.872 -0.310 -0.351 0.395 RESID 14 (L): -0.175 0.152 -0.288 -0.579 0.895 0.391 RESID 15 (E): 1.966 -0.067 -0.276 0.994 0.591 0.548 RESID 16 (E): -1.272 -0.033 0.474 -0.134 0.321 0.081 RESID 17 (K): -0.239 0.001 0.661 -0.440 0.470 -0.043 RESID 18 (V): -0.580 -0.294 -0.024 0.222 0.267 0.798 RESID 19 (K): -0.206 -0.067 -0.180 0.587 1.220 0.449 RESID 20 (A): -0.875 -0.037 -0.284 -0.321 0.542 -0.177 RESID 21 (L): 0.859 0.181 0.272 -0.644 0.742 -0.111 RESID 22 (G): 4.184 ----- -0.924 0.457 ----- 0.745 RESID 23 (G): -1.721 ----- -0.158 -0.701 ----- 0.063 RESID 24 (G): -2.798 ----- 0.564 -0.418 ----- 0.312 RESID 25 (G): -5.162 ----- 1.385 1.742 ----- 0.611 RESID 26 (R): 0.040 -0.137 -0.363 -0.408 -0.519 0.475 RESID 27 (I): 0.454 -0.032 -0.313 -1.478 -0.398 -0.500 RESID 28 (E): 1.145 -0.027 0.387 -0.521 -0.034 -0.867 RESID 29 (E): -0.539 -0.027 0.410 0.663 0.119 0.093 RESID 30 (L): -0.499 0.113 0.181 -0.206 -0.485 0.148 RESID 31 (K): 1.235 -0.252 0.210 1.277 0.495 0.742 RESID 32 (K): -0.523 0.119 0.246 0.065 0.018 0.334 RESID 33 (K): 1.248 0.092 0.208 0.344 -0.400 0.502 RESID 34 (Y): 0.654 -0.059 -1.704 -0.627 -0.313 1.017 RESID 35 (E): 1.193 -0.219 1.021 -0.491 0.080 0.158 RESID 36 (E): 0.120 -0.071 0.233 0.023 0.122 0.295 RESID 37 (L): 1.687 0.025 -0.739 -0.062 0.245 0.845 RESID 38 (K): 1.050 -0.244 -0.026 0.290 -0.011 0.644 RESID 39 (K): 0.558 -0.150 -0.282 -0.400 -0.051 -0.336 RESID 40 (K): -1.001 -0.010 0.717 -0.441 0.153 0.564 RESID 41 (I): -0.165 -0.121 0.103 0.046 0.072 0.608 RESID 42 (E): 2.146 0.022 1.306 0.006 -0.355 0.178 RESID 43 (E): 0.656 0.070 1.163 0.184 -0.432 0.150 RESID 44 (L): 0.521 0.157 1.279 1.208 0.180 0.463 RESID 45 (G): -1.308 ----- 1.048 1.660 ----- -0.173 RESID 46 (G): -0.872 ----- 0.111 1.161 ----- 0.251 RESID 47 (G): 0.920 ----- 1.009 0.254 ----- -0.188 RESID 48 (G): -0.799 ----- 0.948 0.544 ----- -0.287 RESID 49 (E): 1.171 -0.084 -1.162 -0.546 -0.304 0.268 RESID 50 (V): 1.919 -0.039 -0.489 0.001 1.169 0.122 RESID 51 (K): 1.392 -0.266 -0.057 0.044 0.710 -0.215 RESID 52 (K): -1.900 0.076 0.667 -0.053 0.094 -0.174 RESID 53 (V): 0.248 0.008 -0.004 1.019 0.103 0.143 RESID 54 (E): 0.959 -0.087 0.528 0.230 0.648 0.949 RESID 55 (E): 0.011 0.019 0.202 0.061 -0.039 0.315 RESID 56 (E): 0.581 0.051 0.564 0.558 0.671 0.469 RESID 57 (V): 1.115 -0.010 -0.476 2.184 0.092 1.099 RESID 58 (K): 1.929 0.268 0.268 -0.007 0.220 0.339 RESID 59 (K): -0.248 0.067 0.741 0.313 0.350 0.458 RESID 60 (L): 1.067 0.242 -0.060 0.361 0.290 0.275 RESID 61 (E): 0.614 -0.265 0.248 1.340 1.332 0.806 RESID 62 (E): -1.533 -0.012 0.027 -0.492 0.121 0.363 RESID 63 (E): 0.978 -0.129 0.914 0.515 0.597 0.219 RESID 64 (I): -0.346 -0.090 0.043 0.208 0.523 1.041 RESID 65 (K): 0.006 -0.097 -0.394 0.104 0.525 -0.126 RESID 66 (K): -0.441 0.195 -0.948 -1.492 0.277 -0.351 DATA CS_STAT_INFO N RMS: 1.517 ppm Count: 64 Average Difference: -0.285 +/- 1.502 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 73 Average Difference: -0.042 +/- 0.190 ppm DATA CS_STAT_INFO C RMS: 0.682 ppm Count: 64 Average Difference: -0.229 +/- 0.647 ppm DATA CS_STAT_INFO CA RMS: 0.701 ppm Count: 65 Average Difference: -0.106 +/- 0.698 ppm DATA CS_STAT_INFO CB RMS: 0.516 ppm Count: 56 Average Difference: -0.257 +/- 0.452 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 64 Average Difference: -0.300 +/- 0.396 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.560 4.560 4.419 0.141 RESID 2 (S): CA 58.366 58.366 58.542 -0.176 RESID 3 (R): N 125.213 125.213 122.376 2.837 RESID 3 (R): HA 4.266 4.266 4.203 0.063 RESID 3 (R): C 178.381 178.381 178.217 0.164 RESID 3 (R): CA 58.396 58.396 58.429 -0.033 RESID 3 (R): CB 30.655 30.655 29.147 1.508 RESID 3 (R): H 8.874 8.874 8.457 0.417 RESID 4 (V): N 119.320 119.320 119.962 -0.642 RESID 4 (V): HA 3.798 3.798 3.769 0.029 RESID 4 (V): C 177.004 177.004 177.726 -0.722 RESID 4 (V): CA 65.515 65.515 65.832 -0.317 RESID 4 (V): CB 31.803 31.803 31.688 0.115 RESID 4 (V): H 8.112 8.112 7.964 0.148 RESID 5 (K): N 122.279 122.279 120.497 1.782 RESID 5 (K): HA 4.162 4.162 3.956 0.206 RESID 5 (K): C 178.547 178.547 178.264 0.283 RESID 5 (K): CA 58.758 58.758 58.916 -0.159 RESID 5 (K): CB 32.010 32.010 31.604 0.406 RESID 5 (K): H 7.847 7.847 8.385 -0.538 RESID 6 (A): N 120.295 120.295 122.296 -2.001 RESID 6 (A): HA 4.211 4.211 4.088 0.123 RESID 6 (A): C 180.834 180.834 179.707 1.127 RESID 6 (A): CA 54.903 54.903 55.115 -0.212 RESID 6 (A): CB 18.132 18.132 17.874 0.258 RESID 6 (A): H 7.975 7.975 7.555 0.420 RESID 7 (L): N 119.570 119.570 118.587 0.983 RESID 7 (L): HA 4.172 4.172 4.085 0.087 RESID 7 (L): C 178.431 178.431 178.646 -0.215 RESID 7 (L): CA 57.679 57.679 57.835 -0.156 RESID 7 (L): CB 42.035 42.035 41.151 0.884 RESID 7 (L): H 7.650 7.650 7.502 0.148 RESID 8 (E): N 119.934 119.934 118.349 1.585 RESID 8 (E): HA 3.859 3.859 4.069 -0.210 RESID 8 (E): C 179.534 179.534 178.633 0.901 RESID 8 (E): CA 60.037 60.037 59.282 0.755 RESID 8 (E): CB 29.467 29.467 28.808 0.658 RESID 8 (E): H 8.411 8.411 7.884 0.527 RESID 9 (E): N 118.234 118.234 119.251 -1.017 RESID 9 (E): HA 4.060 4.060 4.077 -0.017 RESID 9 (E): C 179.596 179.596 178.837 0.759 RESID 9 (E): CA 59.330 59.330 59.355 -0.025 RESID 9 (E): CB 29.418 29.418 29.465 -0.047 RESID 9 (E): H 8.206 8.206 7.693 0.513 RESID 10 (K): N 121.042 121.042 118.979 2.063 RESID 10 (K): HA 4.183 4.183 4.130 0.053 RESID 10 (K): C 179.380 179.380 179.089 0.291 RESID 10 (K): CA 59.325 59.325 59.142 0.183 RESID 10 (K): CB 32.409 32.409 32.057 0.352 RESID 10 (K): H 7.931 7.931 7.560 0.371 RESID 11 (V): N 118.662 118.662 120.199 -1.537 RESID 11 (V): HA 3.814 3.814 3.837 -0.023 RESID 11 (V): C 178.845 178.845 178.113 0.732 RESID 11 (V): CA 66.988 66.988 66.635 0.353 RESID 11 (V): CB 31.654 31.654 31.618 0.036 RESID 11 (V): H 8.371 8.371 7.526 0.845 RESID 12 (K): N 123.188 123.188 119.946 3.242 RESID 12 (K): HA 4.226 4.226 3.960 0.266 RESID 12 (K): C 179.098 179.098 178.209 0.889 RESID 12 (K): CA 59.483 59.483 59.330 0.153 RESID 12 (K): CB 32.206 32.206 32.362 -0.156 RESID 12 (K): H 8.276 8.276 7.534 0.742 RESID 13 (A): N 121.169 121.169 121.672 -0.503 RESID 13 (A): HA 4.258 4.258 3.989 0.269 RESID 13 (A): C 180.169 180.169 179.279 0.890 RESID 13 (A): CA 54.636 54.636 54.958 -0.321 RESID 13 (A): CB 18.107 18.107 18.418 -0.311 RESID 13 (A): H 7.829 7.829 7.445 0.384 RESID 14 (L): N 118.104 118.104 118.219 -0.115 RESID 14 (L): HA 4.156 4.156 4.008 0.148 RESID 14 (L): C 177.614 177.614 177.829 -0.215 RESID 14 (L): CA 56.605 56.605 57.087 -0.482 RESID 14 (L): CB 42.795 42.795 41.915 0.880 RESID 14 (L): H 7.781 7.781 7.415 0.366 RESID 15 (E): N 120.632 120.632 119.020 1.612 RESID 15 (E): HA 3.367 3.367 3.363 0.004 RESID 15 (E): C 178.243 178.243 178.644 -0.401 RESID 15 (E): CA 60.586 60.586 59.506 1.080 RESID 15 (E): CB 29.829 29.829 28.935 0.894 RESID 15 (E): H 7.873 7.873 7.263 0.610 RESID 16 (E): N 115.775 115.775 116.973 -1.198 RESID 16 (E): HA 3.959 3.959 4.025 -0.066 RESID 16 (E): C 179.006 179.006 178.694 0.312 RESID 16 (E): CA 59.092 59.092 59.068 0.024 RESID 16 (E): CB 29.353 29.353 29.433 -0.080 RESID 16 (E): H 7.926 7.926 7.687 0.239 RESID 17 (K): N 118.801 118.801 119.405 -0.604 RESID 17 (K): HA 4.094 4.094 4.091 0.003 RESID 17 (K): C 178.853 178.853 178.747 0.106 RESID 17 (K): CA 58.471 58.471 58.835 -0.364 RESID 17 (K): CB 32.362 32.362 31.858 0.503 RESID 17 (K): H 7.518 7.518 7.453 0.065 RESID 18 (V): N 118.034 118.034 120.115 -2.081 RESID 18 (V): HA 3.512 3.512 3.685 -0.173 RESID 18 (V): C 178.362 178.362 177.973 0.389 RESID 18 (V): CA 66.019 66.019 66.120 -0.101 RESID 18 (V): CB 31.649 31.649 31.600 0.049 RESID 18 (V): H 8.048 8.048 7.437 0.611 RESID 19 (K): N 118.427 118.427 118.019 0.408 RESID 19 (K): HA 4.010 4.010 4.049 -0.039 RESID 19 (K): C 177.706 177.706 177.527 0.179 RESID 19 (K): CA 58.985 58.985 58.559 0.426 RESID 19 (K): CB 32.424 32.424 31.981 0.443 RESID 19 (K): H 8.008 8.008 7.464 0.544 RESID 20 (A): N 119.177 119.177 121.287 -2.110 RESID 20 (A): HA 4.316 4.316 4.248 0.068 RESID 20 (A): C 178.269 178.269 178.266 0.003 RESID 20 (A): CA 52.631 52.631 53.368 -0.737 RESID 20 (A): CB 19.133 19.133 19.049 0.084 RESID 20 (A): H 7.259 7.259 7.413 -0.154 RESID 21 (L): N 118.596 118.596 117.580 1.016 RESID 21 (L): HA 4.261 4.261 4.411 -0.150 RESID 21 (L): C 177.732 177.732 177.065 0.667 RESID 21 (L): CA 55.657 55.657 54.828 0.829 RESID 21 (L): CB 43.133 43.133 42.451 0.682 RESID 21 (L): H 7.373 7.373 7.364 0.009 RESID 22 (G): N 107.926 107.926 108.536 -0.610 RESID 22 (G): C 173.362 173.362 174.952 -1.590 RESID 22 (G): CA 45.197 45.197 45.140 0.057 RESID 22 (G): H 8.144 8.144 8.436 -0.292 RESID 23 (G): N 108.242 108.242 107.952 0.290 RESID 23 (G): C 174.110 174.110 174.360 -0.250 RESID 23 (G): CA 44.684 44.684 44.564 0.120 RESID 23 (G): H 8.157 8.157 7.969 0.188 RESID 24 (G): N 106.969 106.969 107.177 -0.208 RESID 24 (G): C 175.172 175.172 174.861 0.311 RESID 24 (G): CA 44.439 44.439 44.984 -0.545 RESID 24 (G): H 8.466 8.466 8.370 0.096 RESID 25 (G): N 108.946 108.946 110.357 -1.411 RESID 25 (G): C 176.321 176.321 175.160 1.161 RESID 25 (G): CA 47.099 47.099 45.827 1.272 RESID 25 (G): H 8.618 8.618 8.471 0.147 RESID 26 (R): N 123.559 123.559 123.063 0.496 RESID 26 (R): HA 4.279 4.279 4.188 0.091 RESID 26 (R): C 178.076 178.076 177.770 0.306 RESID 26 (R): CA 57.915 57.915 59.111 -1.196 RESID 26 (R): CB 29.910 29.910 30.297 -0.387 RESID 26 (R): H 8.789 8.789 7.697 1.092 RESID 27 (I): N 118.726 118.726 117.803 0.923 RESID 27 (I): HA 3.786 3.786 3.884 -0.098 RESID 27 (I): C 177.639 177.639 177.738 -0.099 RESID 27 (I): CA 63.624 63.624 62.858 0.766 RESID 27 (I): CB 36.955 36.955 36.508 0.447 RESID 27 (I): H 7.762 7.762 8.387 -0.625 RESID 28 (E): N 119.843 119.843 119.441 0.402 RESID 28 (E): HA 4.013 4.013 4.024 -0.011 RESID 28 (E): C 179.447 179.447 178.738 0.709 RESID 28 (E): CA 59.583 59.583 59.418 0.165 RESID 28 (E): CB 29.060 29.060 28.808 0.252 RESID 28 (E): H 7.867 7.867 8.890 -1.023 RESID 29 (E): N 118.447 118.447 119.774 -1.327 RESID 29 (E): HA 4.087 4.087 4.083 0.004 RESID 29 (E): C 179.310 179.310 178.810 0.500 RESID 29 (E): CA 59.280 59.280 58.399 0.881 RESID 29 (E): CB 29.336 29.336 29.273 0.063 RESID 29 (E): H 7.755 7.755 7.662 0.093 RESID 30 (L): N 121.135 121.135 121.635 -0.500 RESID 30 (L): HA 4.096 4.096 3.992 0.104 RESID 30 (L): C 178.928 178.928 178.752 0.176 RESID 30 (L): CA 58.105 58.105 58.289 -0.185 RESID 30 (L): CB 41.680 41.680 42.121 -0.441 RESID 30 (L): H 7.785 7.785 7.608 0.177 RESID 31 (K): N 119.130 119.130 117.676 1.454 RESID 31 (K): HA 3.870 3.870 4.079 -0.209 RESID 31 (K): C 179.104 179.104 178.932 0.172 RESID 31 (K): CA 60.716 60.716 59.430 1.286 RESID 31 (K): CB 32.256 32.256 31.812 0.444 RESID 31 (K): H 8.413 8.413 7.680 0.733 RESID 32 (K): N 119.200 119.200 119.952 -0.752 RESID 32 (K): HA 4.102 4.102 3.996 0.106 RESID 32 (K): C 179.420 179.420 179.226 0.194 RESID 32 (K): CA 59.457 59.457 59.498 -0.041 RESID 32 (K): CB 32.266 32.266 32.250 0.016 RESID 32 (K): H 7.826 7.826 7.514 0.312 RESID 33 (K): N 120.322 120.322 119.249 1.073 RESID 33 (K): HA 4.163 4.163 4.056 0.107 RESID 33 (K): C 179.174 179.174 178.664 0.510 RESID 33 (K): CA 58.748 58.748 58.340 0.408 RESID 33 (K): CB 31.739 31.739 32.102 -0.363 RESID 33 (K): H 8.003 8.003 7.490 0.513 RESID 34 (Y): N 120.223 120.223 119.836 0.387 RESID 34 (Y): HA 4.056 4.056 4.064 -0.008 RESID 34 (Y): C 176.356 176.356 177.729 -1.373 RESID 34 (Y): CA 61.055 61.055 62.106 -1.051 RESID 34 (Y): CB 38.027 38.027 38.315 -0.288 RESID 34 (Y): H 8.614 8.614 7.646 0.968 RESID 35 (E): N 118.813 118.813 117.237 1.576 RESID 35 (E): HA 3.725 3.725 3.963 -0.238 RESID 35 (E): C 179.787 179.787 178.930 0.857 RESID 35 (E): CA 59.439 59.439 59.389 0.050 RESID 35 (E): CB 29.128 29.128 29.070 0.058 RESID 35 (E): H 8.103 8.103 7.959 0.144 RESID 36 (E): N 119.670 119.670 119.716 -0.046 RESID 36 (E): HA 4.014 4.014 4.082 -0.068 RESID 36 (E): C 179.295 179.295 178.879 0.416 RESID 36 (E): CA 59.263 59.263 59.260 0.003 RESID 36 (E): CB 29.569 29.569 29.639 -0.070 RESID 36 (E): H 8.028 8.028 7.669 0.359 RESID 37 (L): N 121.416 121.416 119.727 1.689 RESID 37 (L): HA 4.019 4.019 4.017 0.002 RESID 37 (L): C 178.277 178.277 179.270 -0.993 RESID 37 (L): CA 57.840 57.840 57.996 -0.156 RESID 37 (L): CB 41.629 41.629 41.395 0.234 RESID 37 (L): H 8.176 8.176 7.333 0.843 RESID 38 (K): N 118.998 118.998 117.843 1.155 RESID 38 (K): HA 3.660 3.660 3.954 -0.294 RESID 38 (K): C 178.923 178.923 179.026 -0.103 RESID 38 (K): CA 60.400 60.400 59.928 0.472 RESID 38 (K): CB 32.062 32.062 32.001 0.061 RESID 38 (K): H 8.260 8.260 7.589 0.671 RESID 39 (K): N 118.070 118.070 118.357 -0.287 RESID 39 (K): HA 4.080 4.080 4.067 0.013 RESID 39 (K): C 178.687 178.687 178.903 -0.216 RESID 39 (K): CA 58.936 58.936 59.459 -0.523 RESID 39 (K): CB 32.149 32.149 32.135 0.014 RESID 39 (K): H 7.380 7.380 7.663 -0.283 RESID 40 (K): N 118.894 118.894 119.539 -0.645 RESID 40 (K): HA 4.059 4.059 4.073 -0.014 RESID 40 (K): C 179.758 179.758 179.047 0.711 RESID 40 (K): CA 59.062 59.062 59.562 -0.500 RESID 40 (K): CB 32.388 32.388 32.105 0.283 RESID 40 (K): H 7.919 7.919 7.420 0.499 RESID 41 (I): N 118.270 118.270 118.957 -0.687 RESID 41 (I): HA 3.697 3.697 3.756 -0.059 RESID 41 (I): C 178.211 178.211 177.030 1.181 RESID 41 (I): CA 64.714 64.714 64.903 -0.189 RESID 41 (I): CB 37.839 37.839 37.719 0.120 RESID 41 (I): H 8.199 8.199 7.442 0.757 RESID 42 (E): N 120.117 120.117 118.059 2.058 RESID 42 (E): HA 4.091 4.091 4.043 0.048 RESID 42 (E): C 178.736 178.736 178.112 0.624 RESID 42 (E): CA 58.880 58.880 58.668 0.212 RESID 42 (E): CB 29.391 29.391 29.897 -0.506 RESID 42 (E): H 7.738 7.738 7.475 0.263 RESID 43 (E): N 117.194 117.194 117.552 -0.358 RESID 43 (E): HA 4.299 4.299 4.172 0.127 RESID 43 (E): C 177.658 177.658 177.327 0.331 RESID 43 (E): CA 56.793 56.793 57.493 -0.700 RESID 43 (E): CB 29.933 29.933 30.521 -0.588 RESID 43 (E): H 7.698 7.698 7.516 0.182 RESID 44 (L): N 120.812 120.812 119.311 1.501 RESID 44 (L): HA 4.239 4.239 4.274 -0.035 RESID 44 (L): C 178.682 178.682 176.248 2.434 RESID 44 (L): CA 56.496 56.496 56.015 0.481 RESID 44 (L): CB 42.647 42.647 42.259 0.388 RESID 44 (L): H 7.593 7.593 7.427 0.166 RESID 45 (G): N 108.681 108.681 109.258 -0.577 RESID 45 (G): C 174.957 174.957 174.323 0.634 RESID 45 (G): CA 46.086 46.086 44.053 2.033 RESID 45 (G): H 8.234 8.234 7.989 0.245 RESID 46 (G): N 108.057 108.057 108.138 -0.081 RESID 46 (G): C 174.777 174.777 174.093 0.684 RESID 46 (G): CA 45.364 45.364 45.655 -0.291 RESID 46 (G): H 8.182 8.182 8.461 -0.279 RESID 47 (G): N 108.494 108.494 107.968 0.526 RESID 47 (G): C 174.572 174.572 174.109 0.463 RESID 47 (G): CA 45.155 45.155 44.936 0.219 RESID 47 (G): H 8.087 8.087 7.818 0.269 RESID 48 (G): N 108.285 108.285 110.953 -2.668 RESID 48 (G): C 174.495 174.495 175.565 -1.070 RESID 48 (G): CA 45.454 45.454 45.376 0.078 RESID 48 (G): H 8.323 8.323 8.374 -0.051 RESID 49 (E): N 121.070 121.070 123.144 -2.074 RESID 49 (E): HA 4.417 4.417 4.131 0.286 RESID 49 (E): C 177.226 177.226 177.864 -0.638 RESID 49 (E): CA 56.571 56.571 58.748 -2.177 RESID 49 (E): CB 29.666 29.666 29.436 0.230 RESID 49 (E): H 8.483 8.483 8.258 0.225 RESID 50 (V): N 121.794 121.794 113.919 7.875 RESID 50 (V): HA 3.781 3.781 3.683 0.098 RESID 50 (V): C 176.860 176.860 177.506 -0.646 RESID 50 (V): CA 65.080 65.080 65.091 -0.011 RESID 50 (V): CB 32.253 32.253 30.702 1.551 RESID 50 (V): H 8.068 8.068 8.144 -0.076 RESID 51 (K): N 120.593 120.593 119.237 1.356 RESID 51 (K): HA 4.207 4.207 4.110 0.097 RESID 51 (K): C 178.667 178.667 178.967 -0.300 RESID 51 (K): CA 59.335 59.335 59.242 0.093 RESID 51 (K): CB 32.258 32.258 31.825 0.433 RESID 51 (K): H 8.253 8.253 7.764 0.489 RESID 52 (K): N 117.572 117.572 119.600 -2.028 RESID 52 (K): HA 4.168 4.168 4.135 0.033 RESID 52 (K): C 179.248 179.248 178.655 0.593 RESID 52 (K): CA 59.014 59.014 58.451 0.563 RESID 52 (K): CB 32.180 32.180 31.992 0.188 RESID 52 (K): H 7.629 7.629 7.741 -0.112 RESID 53 (V): N 119.059 119.059 119.053 0.006 RESID 53 (V): HA 3.792 3.792 4.235 -0.443 RESID 53 (V): C 177.987 177.987 178.389 -0.402 RESID 53 (V): CA 66.031 66.031 64.786 1.245 RESID 53 (V): CB 31.371 31.371 30.899 0.472 RESID 53 (V): H 7.638 7.638 7.446 0.192 RESID 54 (E): N 120.388 120.388 118.970 1.418 RESID 54 (E): HA 3.844 3.844 3.953 -0.109 RESID 54 (E): C 179.624 179.624 178.791 0.833 RESID 54 (E): CA 60.241 60.241 59.679 0.562 RESID 54 (E): CB 29.818 29.818 29.128 0.690 RESID 54 (E): H 8.603 8.603 7.653 0.950 RESID 55 (E): N 118.533 118.533 119.759 -1.226 RESID 55 (E): HA 4.089 4.089 4.040 0.049 RESID 55 (E): C 179.158 179.158 178.743 0.415 RESID 55 (E): CA 59.334 59.334 59.269 0.065 RESID 55 (E): CB 29.337 29.337 29.712 -0.375 RESID 55 (E): H 7.904 7.904 7.627 0.277 RESID 56 (E): N 120.258 120.258 118.262 1.996 RESID 56 (E): HA 4.100 4.100 4.056 0.044 RESID 56 (E): C 179.867 179.867 178.842 1.025 RESID 56 (E): CA 59.663 59.663 58.819 0.844 RESID 56 (E): CB 30.050 30.050 29.408 0.642 RESID 56 (E): H 7.902 7.902 7.635 0.267 RESID 57 (V): N 121.168 121.168 121.188 -0.020 RESID 57 (V): HA 3.568 3.568 3.513 0.055 RESID 57 (V): C 176.994 176.994 176.741 0.253 RESID 57 (V): CA 66.896 66.896 65.795 1.101 RESID 57 (V): CB 31.527 31.527 31.995 -0.469 RESID 57 (V): H 8.613 8.613 7.476 1.137 RESID 58 (K): N 120.234 120.234 119.006 1.228 RESID 58 (K): HA 4.202 4.202 3.964 0.238 RESID 58 (K): C 179.131 179.131 178.115 1.016 RESID 58 (K): CA 59.587 59.587 59.527 0.060 RESID 58 (K): CB 32.291 32.291 31.534 0.757 RESID 58 (K): H 7.810 7.810 7.633 0.177 RESID 59 (K): N 118.301 118.301 118.863 -0.562 RESID 59 (K): HA 4.093 4.093 4.059 0.034 RESID 59 (K): C 179.281 179.281 178.327 0.954 RESID 59 (K): CA 59.428 59.428 59.056 0.372 RESID 59 (K): CB 32.379 32.379 31.950 0.429 RESID 59 (K): H 7.876 7.876 7.380 0.496 RESID 60 (L): N 121.224 121.224 120.374 0.850 RESID 60 (L): HA 4.234 4.234 4.013 0.221 RESID 60 (L): C 178.636 178.636 178.664 -0.028 RESID 60 (L): CA 58.157 58.157 57.797 0.360 RESID 60 (L): CB 41.634 41.634 41.314 0.320 RESID 60 (L): H 7.893 7.893 7.699 0.194 RESID 61 (E): N 118.660 118.660 118.027 0.633 RESID 61 (E): HA 3.799 3.799 4.081 -0.282 RESID 61 (E): C 179.094 179.094 178.823 0.271 RESID 61 (E): CA 60.272 60.272 59.002 1.270 RESID 61 (E): CB 30.003 30.003 28.630 1.373 RESID 61 (E): H 8.644 8.644 7.820 0.824 RESID 62 (E): N 117.555 117.555 119.491 -1.936 RESID 62 (E): HA 3.996 3.996 4.029 -0.033 RESID 62 (E): C 178.940 178.940 179.102 -0.162 RESID 62 (E): CA 59.168 59.168 59.211 -0.043 RESID 62 (E): CB 29.547 29.547 29.089 0.458 RESID 62 (E): H 7.995 7.995 7.590 0.405 RESID 63 (E): N 119.097 119.097 118.322 0.775 RESID 63 (E): HA 4.029 4.029 4.139 -0.110 RESID 63 (E): C 179.890 179.890 178.997 0.893 RESID 63 (E): CA 59.341 59.341 58.861 0.480 RESID 63 (E): CB 29.667 29.667 29.181 0.485 RESID 63 (E): H 7.983 7.983 7.727 0.256 RESID 64 (I): N 118.247 118.247 118.048 0.199 RESID 64 (I): HA 3.720 3.720 3.857 -0.137 RESID 64 (I): C 177.858 177.858 177.614 0.244 RESID 64 (I): CA 64.496 64.496 64.312 0.184 RESID 64 (I): CB 37.981 37.981 37.427 0.554 RESID 64 (I): H 8.261 8.261 7.263 0.998 RESID 65 (K): N 118.693 118.693 118.121 0.572 RESID 65 (K): HA 4.098 4.098 4.152 -0.054 RESID 65 (K): C 177.244 177.244 177.497 -0.253 RESID 65 (K): CA 58.653 58.653 58.450 0.203 RESID 65 (K): CB 32.705 32.705 32.351 0.354 RESID 65 (K): H 7.661 7.661 7.511 0.150 RESID 66 (K): N 116.933 116.933 117.009 -0.076 RESID 66 (K): HA 4.338 4.338 4.175 0.163 RESID 66 (K): C 176.011 176.011 177.175 -1.164 RESID 66 (K): CA 56.459 56.459 57.309 -0.850 RESID 66 (K): CB 33.131 33.131 32.994 0.137 RESID 66 (K): H 7.261 7.261 7.549 -0.288 N HA C CA CB H RESID 3 (R): 2.837 0.063 0.164 -0.033 1.508 0.417 RESID 4 (V): -0.642 0.029 -0.722 -0.317 0.115 0.148 RESID 5 (K): 1.782 0.206 0.283 -0.159 0.406 -0.538 RESID 6 (A): -2.001 0.123 1.127 -0.212 0.258 0.420 RESID 7 (L): 0.983 0.087 -0.215 -0.156 0.884 0.148 RESID 8 (E): 1.585 -0.210 0.901 0.755 0.658 0.527 RESID 9 (E): -1.017 -0.017 0.759 -0.025 -0.047 0.513 RESID 10 (K): 2.063 0.053 0.291 0.183 0.352 0.371 RESID 11 (V): -1.537 -0.023 0.732 0.353 0.036 0.845 RESID 12 (K): 3.242 0.266 0.889 0.153 -0.156 0.742 RESID 13 (A): -0.503 0.269 0.890 -0.321 -0.311 0.384 RESID 14 (L): -0.115 0.148 -0.215 -0.482 0.880 0.366 RESID 15 (E): 1.612 0.004 -0.401 1.080 0.894 0.610 RESID 16 (E): -1.198 -0.066 0.312 0.024 -0.080 0.239 RESID 17 (K): -0.604 0.003 0.106 -0.364 0.503 0.065 RESID 18 (V): -2.081 -0.173 0.389 -0.101 0.049 0.611 RESID 19 (K): 0.408 -0.039 0.179 0.426 0.443 0.544 RESID 20 (A): -2.110 0.068 0.003 -0.737 0.084 -0.154 RESID 21 (L): 1.016 -0.150 0.667 0.829 0.682 0.009 RESID 22 (G): -0.610 ----- -1.590 0.057 ----- -0.292 RESID 23 (G): 0.290 ----- -0.250 0.120 ----- 0.188 RESID 24 (G): -0.208 ----- 0.311 -0.545 ----- 0.096 RESID 25 (G): -1.411 ----- 1.161 1.272 ----- 0.147 RESID 26 (R): 0.496 0.091 0.306 -1.196 -0.387 1.092 RESID 27 (I): 0.923 -0.098 -0.099 0.766 0.447 -0.625 RESID 28 (E): 0.402 -0.011 0.709 0.165 0.252 -1.023 RESID 29 (E): -1.327 0.004 0.500 0.881 0.063 0.093 RESID 30 (L): -0.500 0.104 0.176 -0.185 -0.441 0.177 RESID 31 (K): 1.454 -0.209 0.172 1.286 0.444 0.733 RESID 32 (K): -0.752 0.106 0.194 -0.041 0.016 0.312 RESID 33 (K): 1.073 0.107 0.510 0.408 -0.363 0.513 RESID 34 (Y): 0.387 -0.008 -1.373 -1.051 -0.288 0.968 RESID 35 (E): 1.576 -0.238 0.857 0.050 0.058 0.144 RESID 36 (E): -0.046 -0.068 0.416 0.003 -0.070 0.359 RESID 37 (L): 1.689 0.002 -0.993 -0.156 0.234 0.843 RESID 38 (K): 1.155 -0.294 -0.103 0.472 0.061 0.671 RESID 39 (K): -0.287 0.013 -0.216 -0.523 0.014 -0.283 RESID 40 (K): -0.645 -0.014 0.711 -0.500 0.283 0.499 RESID 41 (I): -0.687 -0.059 1.181 -0.189 0.120 0.757 RESID 42 (E): 2.058 0.048 0.624 0.212 -0.506 0.263 RESID 43 (E): -0.358 0.127 0.331 -0.700 -0.588 0.182 RESID 44 (L): 1.501 -0.035 2.434 0.481 0.388 0.166 RESID 45 (G): -0.577 ----- 0.634 2.033 ----- 0.245 RESID 46 (G): -0.081 ----- 0.684 -0.291 ----- -0.279 RESID 47 (G): 0.526 ----- 0.463 0.219 ----- 0.269 RESID 48 (G): -2.668 ----- -1.070 0.078 ----- -0.051 RESID 49 (E): -2.074 0.286 -0.638 -2.177 0.230 0.225 RESID 50 (V): 7.875 0.098 -0.646 -0.011 1.551 -0.076 RESID 51 (K): 1.356 0.097 -0.300 0.093 0.433 0.489 RESID 52 (K): -2.028 0.033 0.593 0.563 0.188 -0.112 RESID 53 (V): 0.006 -0.443 -0.402 1.245 0.472 0.192 RESID 54 (E): 1.418 -0.109 0.833 0.562 0.690 0.950 RESID 55 (E): -1.226 0.049 0.415 0.065 -0.375 0.277 RESID 56 (E): 1.996 0.044 1.025 0.844 0.642 0.267 RESID 57 (V): -0.020 0.055 0.253 1.101 -0.469 1.137 RESID 58 (K): 1.228 0.238 1.016 0.060 0.757 0.177 RESID 59 (K): -0.562 0.034 0.954 0.372 0.429 0.496 RESID 60 (L): 0.850 0.221 -0.028 0.360 0.320 0.194 RESID 61 (E): 0.633 -0.282 0.271 1.270 1.373 0.824 RESID 62 (E): -1.936 -0.033 -0.162 -0.043 0.458 0.405 RESID 63 (E): 0.775 -0.110 0.893 0.480 0.485 0.256 RESID 64 (I): 0.199 -0.137 0.244 0.184 0.554 0.998 RESID 65 (K): 0.572 -0.054 -0.253 0.203 0.354 0.150 RESID 66 (K): -0.076 0.163 -1.164 -0.850 0.137 -0.288 DATA CS_STAT_INFO N RMS: 1.635 ppm Count: 64 Average Difference: -0.251 +/- 1.628 ppm DATA CS_STAT_INFO HA RMS: 0.174 ppm Count: 73 Average Difference: -0.049 +/- 0.169 ppm DATA CS_STAT_INFO C RMS: 0.727 ppm Count: 64 Average Difference: -0.246 +/- 0.690 ppm DATA CS_STAT_INFO CA RMS: 0.672 ppm Count: 65 Average Difference: -0.126 +/- 0.665 ppm DATA CS_STAT_INFO CB RMS: 0.538 ppm Count: 56 Average Difference: -0.270 +/- 0.470 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 64 Average Difference: -0.297 +/- 0.411 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.560 4.560 4.561 -0.001 RESID 2 (S): CA 58.366 58.366 59.115 -0.749 RESID 3 (R): N 125.213 125.213 121.920 3.293 RESID 3 (R): HA 4.266 4.266 4.180 0.086 RESID 3 (R): C 178.381 178.381 178.220 0.161 RESID 3 (R): CA 58.396 58.396 58.577 -0.181 RESID 3 (R): CB 30.655 30.655 29.541 1.115 RESID 3 (R): H 8.874 8.874 8.434 0.440 RESID 4 (V): N 119.320 119.320 119.389 -0.069 RESID 4 (V): HA 3.798 3.798 3.783 0.015 RESID 4 (V): C 177.004 177.004 177.665 -0.661 RESID 4 (V): CA 65.515 65.515 65.969 -0.454 RESID 4 (V): CB 31.803 31.803 31.487 0.316 RESID 4 (V): H 8.112 8.112 7.895 0.217 RESID 5 (K): N 122.279 122.279 120.440 1.839 RESID 5 (K): HA 4.162 4.162 3.928 0.234 RESID 5 (K): C 178.547 178.547 178.370 0.177 RESID 5 (K): CA 58.758 58.758 58.803 -0.046 RESID 5 (K): CB 32.010 32.010 31.576 0.434 RESID 5 (K): H 7.847 7.847 8.013 -0.166 RESID 6 (A): N 120.295 120.295 121.694 -1.399 RESID 6 (A): HA 4.211 4.211 4.109 0.102 RESID 6 (A): C 180.834 180.834 179.739 1.095 RESID 6 (A): CA 54.903 54.903 54.915 -0.012 RESID 6 (A): CB 18.132 18.132 18.053 0.079 RESID 6 (A): H 7.975 7.975 7.766 0.209 RESID 7 (L): N 119.570 119.570 118.350 1.220 RESID 7 (L): HA 4.172 4.172 4.073 0.099 RESID 7 (L): C 178.431 178.431 178.431 0.000 RESID 7 (L): CA 57.679 57.679 57.782 -0.103 RESID 7 (L): CB 42.035 42.035 41.076 0.959 RESID 7 (L): H 7.650 7.650 7.658 -0.008 RESID 8 (E): N 119.934 119.934 118.325 1.609 RESID 8 (E): HA 3.859 3.859 4.100 -0.241 RESID 8 (E): C 179.534 179.534 179.158 0.376 RESID 8 (E): CA 60.037 60.037 59.163 0.873 RESID 8 (E): CB 29.467 29.467 28.877 0.590 RESID 8 (E): H 8.411 8.411 7.906 0.505 RESID 9 (E): N 118.234 118.234 119.762 -1.528 RESID 9 (E): HA 4.060 4.060 4.096 -0.036 RESID 9 (E): C 179.596 179.596 178.608 0.988 RESID 9 (E): CA 59.330 59.330 59.383 -0.053 RESID 9 (E): CB 29.418 29.418 29.335 0.083 RESID 9 (E): H 8.206 8.206 7.740 0.466 RESID 10 (K): N 121.042 121.042 118.875 2.167 RESID 10 (K): HA 4.183 4.183 4.156 0.027 RESID 10 (K): C 179.380 179.380 179.133 0.247 RESID 10 (K): CA 59.325 59.325 59.177 0.148 RESID 10 (K): CB 32.409 32.409 32.160 0.249 RESID 10 (K): H 7.931 7.931 7.547 0.384 RESID 11 (V): N 118.662 118.662 119.847 -1.185 RESID 11 (V): HA 3.814 3.814 3.891 -0.077 RESID 11 (V): C 178.845 178.845 178.166 0.679 RESID 11 (V): CA 66.988 66.988 65.688 1.300 RESID 11 (V): CB 31.654 31.654 31.099 0.555 RESID 11 (V): H 8.371 8.371 7.621 0.750 RESID 12 (K): N 123.188 123.188 120.114 3.074 RESID 12 (K): HA 4.226 4.226 4.014 0.212 RESID 12 (K): C 179.098 179.098 178.384 0.714 RESID 12 (K): CA 59.483 59.483 59.420 0.063 RESID 12 (K): CB 32.206 32.206 32.329 -0.123 RESID 12 (K): H 8.276 8.276 7.576 0.700 RESID 13 (A): N 121.169 121.169 121.785 -0.616 RESID 13 (A): HA 4.258 4.258 4.002 0.256 RESID 13 (A): C 180.169 180.169 179.347 0.822 RESID 13 (A): CA 54.636 54.636 54.947 -0.311 RESID 13 (A): CB 18.107 18.107 18.442 -0.335 RESID 13 (A): H 7.829 7.829 7.438 0.391 RESID 14 (L): N 118.104 118.104 118.392 -0.288 RESID 14 (L): HA 4.156 4.156 3.951 0.205 RESID 14 (L): C 177.614 177.614 177.975 -0.361 RESID 14 (L): CA 56.605 56.605 57.121 -0.516 RESID 14 (L): CB 42.795 42.795 41.999 0.796 RESID 14 (L): H 7.781 7.781 7.411 0.370 RESID 15 (E): N 120.632 120.632 118.837 1.795 RESID 15 (E): HA 3.367 3.367 3.364 0.003 RESID 15 (E): C 178.243 178.243 178.479 -0.236 RESID 15 (E): CA 60.586 60.586 59.575 1.010 RESID 15 (E): CB 29.829 29.829 29.235 0.594 RESID 15 (E): H 7.873 7.873 7.370 0.503 RESID 16 (E): N 115.775 115.775 117.049 -1.274 RESID 16 (E): HA 3.959 3.959 3.991 -0.032 RESID 16 (E): C 179.006 179.006 178.538 0.468 RESID 16 (E): CA 59.092 59.092 59.211 -0.119 RESID 16 (E): CB 29.353 29.353 29.014 0.339 RESID 16 (E): H 7.926 7.926 7.823 0.103 RESID 17 (K): N 118.801 118.801 119.344 -0.543 RESID 17 (K): HA 4.094 4.094 4.065 0.029 RESID 17 (K): C 178.853 178.853 178.596 0.257 RESID 17 (K): CA 58.471 58.471 58.646 -0.175 RESID 17 (K): CB 32.362 32.362 31.908 0.454 RESID 17 (K): H 7.518 7.518 7.455 0.063 RESID 18 (V): N 118.034 118.034 120.131 -2.097 RESID 18 (V): HA 3.512 3.512 3.605 -0.093 RESID 18 (V): C 178.362 178.362 177.689 0.673 RESID 18 (V): CA 66.019 66.019 65.979 0.040 RESID 18 (V): CB 31.649 31.649 31.400 0.249 RESID 18 (V): H 8.048 8.048 7.398 0.650 RESID 19 (K): N 118.427 118.427 117.821 0.606 RESID 19 (K): HA 4.010 4.010 4.077 -0.067 RESID 19 (K): C 177.706 177.706 177.284 0.422 RESID 19 (K): CA 58.985 58.985 58.526 0.459 RESID 19 (K): CB 32.424 32.424 31.940 0.484 RESID 19 (K): H 8.008 8.008 7.380 0.628 RESID 20 (A): N 119.177 119.177 119.823 -0.646 RESID 20 (A): HA 4.316 4.316 4.341 -0.025 RESID 20 (A): C 178.269 178.269 178.883 -0.614 RESID 20 (A): CA 52.631 52.631 53.355 -0.724 RESID 20 (A): CB 19.133 19.133 19.000 0.133 RESID 20 (A): H 7.259 7.259 7.523 -0.264 RESID 21 (L): N 118.596 118.596 114.942 3.654 RESID 21 (L): HA 4.261 4.261 4.265 -0.004 RESID 21 (L): C 177.732 177.732 177.037 0.695 RESID 21 (L): CA 55.657 55.657 55.739 -0.082 RESID 21 (L): CB 43.133 43.133 42.292 0.841 RESID 21 (L): H 7.373 7.373 7.230 0.143 RESID 22 (G): N 107.926 107.926 104.799 3.127 RESID 22 (G): C 173.362 173.362 172.455 0.907 RESID 22 (G): CA 45.197 45.197 44.692 0.505 RESID 22 (G): H 8.144 8.144 7.232 0.912 RESID 23 (G): N 108.242 108.242 105.202 3.040 RESID 23 (G): C 174.110 174.110 172.842 1.268 RESID 23 (G): CA 44.684 44.684 45.120 -0.436 RESID 23 (G): H 8.157 8.157 7.971 0.186 RESID 24 (G): N 106.969 106.969 108.213 -1.244 RESID 24 (G): C 175.172 175.172 174.764 0.408 RESID 24 (G): CA 44.439 44.439 44.701 -0.262 RESID 24 (G): H 8.466 8.466 8.116 0.350 RESID 25 (G): N 108.946 108.946 113.679 -4.733 RESID 25 (G): C 176.321 176.321 175.462 0.859 RESID 25 (G): CA 47.099 47.099 45.405 1.694 RESID 25 (G): H 8.618 8.618 8.030 0.588 RESID 26 (R): N 123.559 123.559 123.421 0.138 RESID 26 (R): HA 4.279 4.279 4.306 -0.027 RESID 26 (R): C 178.076 178.076 178.588 -0.512 RESID 26 (R): CA 57.915 57.915 58.658 -0.743 RESID 26 (R): CB 29.910 29.910 29.736 0.174 RESID 26 (R): H 8.789 8.789 8.165 0.624 RESID 27 (I): N 118.726 118.726 118.771 -0.045 RESID 27 (I): HA 3.786 3.786 3.831 -0.045 RESID 27 (I): C 177.639 177.639 177.749 -0.110 RESID 27 (I): CA 63.624 63.624 63.403 0.221 RESID 27 (I): CB 36.955 36.955 36.584 0.371 RESID 27 (I): H 7.762 7.762 8.171 -0.409 RESID 28 (E): N 119.843 119.843 119.376 0.467 RESID 28 (E): HA 4.013 4.013 4.000 0.013 RESID 28 (E): C 179.447 179.447 178.943 0.504 RESID 28 (E): CA 59.583 59.583 59.861 -0.278 RESID 28 (E): CB 29.060 29.060 29.384 -0.324 RESID 28 (E): H 7.867 7.867 8.462 -0.595 RESID 29 (E): N 118.447 118.447 119.339 -0.892 RESID 29 (E): HA 4.087 4.087 4.023 0.064 RESID 29 (E): C 179.310 179.310 179.010 0.300 RESID 29 (E): CA 59.280 59.280 58.929 0.351 RESID 29 (E): CB 29.336 29.336 29.194 0.142 RESID 29 (E): H 7.755 7.755 8.520 -0.765 RESID 30 (L): N 121.135 121.135 121.088 0.047 RESID 30 (L): HA 4.096 4.096 4.019 0.077 RESID 30 (L): C 178.928 178.928 178.709 0.219 RESID 30 (L): CA 58.105 58.105 58.077 0.028 RESID 30 (L): CB 41.680 41.680 42.093 -0.413 RESID 30 (L): H 7.785 7.785 7.591 0.194 RESID 31 (K): N 119.130 119.130 117.942 1.188 RESID 31 (K): HA 3.870 3.870 4.040 -0.170 RESID 31 (K): C 179.104 179.104 178.994 0.110 RESID 31 (K): CA 60.716 60.716 59.200 1.516 RESID 31 (K): CB 32.256 32.256 31.868 0.388 RESID 31 (K): H 8.413 8.413 7.494 0.919 RESID 32 (K): N 119.200 119.200 119.103 0.097 RESID 32 (K): HA 4.102 4.102 4.047 0.055 RESID 32 (K): C 179.420 179.420 178.903 0.517 RESID 32 (K): CA 59.457 59.457 59.061 0.396 RESID 32 (K): CB 32.266 32.266 31.903 0.363 RESID 32 (K): H 7.826 7.826 7.761 0.065 RESID 33 (K): N 120.322 120.322 119.265 1.057 RESID 33 (K): HA 4.163 4.163 4.053 0.110 RESID 33 (K): C 179.174 179.174 178.934 0.240 RESID 33 (K): CA 58.748 58.748 59.485 -0.737 RESID 33 (K): CB 31.739 31.739 32.278 -0.538 RESID 33 (K): H 8.003 8.003 7.707 0.296 RESID 34 (Y): N 120.223 120.223 117.871 2.352 RESID 34 (Y): HA 4.056 4.056 4.152 -0.096 RESID 34 (Y): C 176.356 176.356 177.724 -1.368 RESID 34 (Y): CA 61.055 61.055 61.594 -0.539 RESID 34 (Y): CB 38.027 38.027 38.235 -0.208 RESID 34 (Y): H 8.614 8.614 7.507 1.107 RESID 35 (E): N 118.813 118.813 117.182 1.631 RESID 35 (E): HA 3.725 3.725 3.965 -0.240 RESID 35 (E): C 179.787 179.787 178.914 0.873 RESID 35 (E): CA 59.439 59.439 59.880 -0.441 RESID 35 (E): CB 29.128 29.128 29.041 0.087 RESID 35 (E): H 8.103 8.103 7.833 0.270 RESID 36 (E): N 119.670 119.670 119.404 0.266 RESID 36 (E): HA 4.014 4.014 4.082 -0.068 RESID 36 (E): C 179.295 179.295 178.978 0.317 RESID 36 (E): CA 59.263 59.263 59.162 0.101 RESID 36 (E): CB 29.569 29.569 29.578 -0.010 RESID 36 (E): H 8.028 8.028 7.664 0.364 RESID 37 (L): N 121.416 121.416 119.987 1.429 RESID 37 (L): HA 4.019 4.019 4.021 -0.002 RESID 37 (L): C 178.277 178.277 179.154 -0.877 RESID 37 (L): CA 57.840 57.840 57.951 -0.111 RESID 37 (L): CB 41.629 41.629 41.317 0.312 RESID 37 (L): H 8.176 8.176 7.454 0.722 RESID 38 (K): N 118.998 118.998 118.091 0.907 RESID 38 (K): HA 3.660 3.660 3.973 -0.313 RESID 38 (K): C 178.923 178.923 179.420 -0.497 RESID 38 (K): CA 60.400 60.400 59.699 0.701 RESID 38 (K): CB 32.062 32.062 31.959 0.103 RESID 38 (K): H 8.260 8.260 7.613 0.647 RESID 39 (K): N 118.070 118.070 119.121 -1.051 RESID 39 (K): HA 4.080 4.080 4.040 0.040 RESID 39 (K): C 178.687 178.687 179.056 -0.369 RESID 39 (K): CA 58.936 58.936 59.652 -0.716 RESID 39 (K): CB 32.149 32.149 32.210 -0.061 RESID 39 (K): H 7.380 7.380 7.572 -0.192 RESID 40 (K): N 118.894 118.894 120.079 -1.185 RESID 40 (K): HA 4.059 4.059 4.044 0.015 RESID 40 (K): C 179.758 179.758 179.084 0.674 RESID 40 (K): CA 59.062 59.062 59.461 -0.398 RESID 40 (K): CB 32.388 32.388 32.429 -0.041 RESID 40 (K): H 7.919 7.919 7.460 0.459 RESID 41 (I): N 118.270 118.270 119.075 -0.805 RESID 41 (I): HA 3.697 3.697 3.738 -0.041 RESID 41 (I): C 178.211 178.211 178.051 0.160 RESID 41 (I): CA 64.714 64.714 64.660 0.054 RESID 41 (I): CB 37.839 37.839 37.802 0.037 RESID 41 (I): H 8.199 8.199 7.572 0.627 RESID 42 (E): N 120.117 120.117 118.551 1.566 RESID 42 (E): HA 4.091 4.091 4.021 0.070 RESID 42 (E): C 178.736 178.736 177.667 1.069 RESID 42 (E): CA 58.880 58.880 59.174 -0.294 RESID 42 (E): CB 29.391 29.391 29.776 -0.384 RESID 42 (E): H 7.738 7.738 7.729 0.009 RESID 43 (E): N 117.194 117.194 117.530 -0.336 RESID 43 (E): HA 4.299 4.299 4.174 0.125 RESID 43 (E): C 177.658 177.658 177.337 0.321 RESID 43 (E): CA 56.793 56.793 56.860 -0.067 RESID 43 (E): CB 29.933 29.933 29.994 -0.061 RESID 43 (E): H 7.698 7.698 7.465 0.233 RESID 44 (L): N 120.812 120.812 120.756 0.056 RESID 44 (L): HA 4.239 4.239 4.155 0.084 RESID 44 (L): C 178.682 178.682 177.575 1.107 RESID 44 (L): CA 56.496 56.496 55.069 1.427 RESID 44 (L): CB 42.647 42.647 42.579 0.068 RESID 44 (L): H 7.593 7.593 7.479 0.114 RESID 45 (G): N 108.681 108.681 111.970 -3.289 RESID 45 (G): C 174.957 174.957 173.745 1.212 RESID 45 (G): CA 46.086 46.086 45.372 0.714 RESID 45 (G): H 8.234 8.234 8.552 -0.318 RESID 46 (G): N 108.057 108.057 107.747 0.310 RESID 46 (G): C 174.777 174.777 173.980 0.797 RESID 46 (G): CA 45.364 45.364 45.013 0.351 RESID 46 (G): H 8.182 8.182 7.921 0.261 RESID 47 (G): N 108.494 108.494 110.674 -2.180 RESID 47 (G): C 174.572 174.572 174.078 0.494 RESID 47 (G): CA 45.155 45.155 45.083 0.072 RESID 47 (G): H 8.087 8.087 8.123 -0.036 RESID 48 (G): N 108.285 108.285 110.436 -2.151 RESID 48 (G): C 174.495 174.495 174.231 0.264 RESID 48 (G): CA 45.454 45.454 45.254 0.200 RESID 48 (G): H 8.323 8.323 8.080 0.243 RESID 49 (E): N 121.070 121.070 121.831 -0.761 RESID 49 (E): HA 4.417 4.417 4.716 -0.299 RESID 49 (E): C 177.226 177.226 178.027 -0.801 RESID 49 (E): CA 56.571 56.571 56.036 0.535 RESID 49 (E): CB 29.666 29.666 30.091 -0.425 RESID 49 (E): H 8.483 8.483 8.501 -0.018 RESID 50 (V): N 121.794 121.794 119.056 2.738 RESID 50 (V): HA 3.781 3.781 3.748 0.033 RESID 50 (V): C 176.860 176.860 177.341 -0.481 RESID 50 (V): CA 65.080 65.080 65.338 -0.258 RESID 50 (V): CB 32.253 32.253 31.045 1.208 RESID 50 (V): H 8.068 8.068 8.077 -0.009 RESID 51 (K): N 120.593 120.593 119.365 1.228 RESID 51 (K): HA 4.207 4.207 4.139 0.068 RESID 51 (K): C 178.667 178.667 179.050 -0.383 RESID 51 (K): CA 59.335 59.335 59.594 -0.259 RESID 51 (K): CB 32.258 32.258 31.801 0.457 RESID 51 (K): H 8.253 8.253 8.331 -0.078 RESID 52 (K): N 117.572 117.572 119.715 -2.143 RESID 52 (K): HA 4.168 4.168 4.066 0.102 RESID 52 (K): C 179.248 179.248 178.673 0.575 RESID 52 (K): CA 59.014 59.014 59.310 -0.296 RESID 52 (K): CB 32.180 32.180 32.197 -0.017 RESID 52 (K): H 7.629 7.629 7.355 0.274 RESID 53 (V): N 119.059 119.059 118.843 0.216 RESID 53 (V): HA 3.792 3.792 3.825 -0.033 RESID 53 (V): C 177.987 177.987 177.804 0.183 RESID 53 (V): CA 66.031 66.031 66.866 -0.835 RESID 53 (V): CB 31.371 31.371 31.392 -0.021 RESID 53 (V): H 7.638 7.638 7.939 -0.301 RESID 54 (E): N 120.388 120.388 118.927 1.461 RESID 54 (E): HA 3.844 3.844 3.944 -0.100 RESID 54 (E): C 179.624 179.624 178.747 0.877 RESID 54 (E): CA 60.241 60.241 59.697 0.544 RESID 54 (E): CB 29.818 29.818 29.165 0.653 RESID 54 (E): H 8.603 8.603 7.668 0.935 RESID 55 (E): N 118.533 118.533 119.216 -0.683 RESID 55 (E): HA 4.089 4.089 4.061 0.028 RESID 55 (E): C 179.158 179.158 178.809 0.349 RESID 55 (E): CA 59.334 59.334 59.316 0.018 RESID 55 (E): CB 29.337 29.337 29.819 -0.482 RESID 55 (E): H 7.904 7.904 7.524 0.380 RESID 56 (E): N 120.258 120.258 118.481 1.777 RESID 56 (E): HA 4.100 4.100 4.056 0.044 RESID 56 (E): C 179.867 179.867 178.923 0.944 RESID 56 (E): CA 59.663 59.663 58.786 0.876 RESID 56 (E): CB 30.050 30.050 29.248 0.802 RESID 56 (E): H 7.902 7.902 7.641 0.261 RESID 57 (V): N 121.168 121.168 120.856 0.312 RESID 57 (V): HA 3.568 3.568 3.459 0.109 RESID 57 (V): C 176.994 176.994 176.752 0.242 RESID 57 (V): CA 66.896 66.896 65.880 1.016 RESID 57 (V): CB 31.527 31.527 31.970 -0.443 RESID 57 (V): H 8.613 8.613 7.447 1.166 RESID 58 (K): N 120.234 120.234 118.371 1.863 RESID 58 (K): HA 4.202 4.202 4.014 0.188 RESID 58 (K): C 179.131 179.131 178.174 0.957 RESID 58 (K): CA 59.587 59.587 59.353 0.234 RESID 58 (K): CB 32.291 32.291 31.619 0.672 RESID 58 (K): H 7.810 7.810 7.605 0.205 RESID 59 (K): N 118.301 118.301 118.340 -0.039 RESID 59 (K): HA 4.093 4.093 4.098 -0.005 RESID 59 (K): C 179.281 179.281 178.335 0.946 RESID 59 (K): CA 59.428 59.428 58.112 1.316 RESID 59 (K): CB 32.379 32.379 31.279 1.099 RESID 59 (K): H 7.876 7.876 7.336 0.540 RESID 60 (L): N 121.224 121.224 120.554 0.670 RESID 60 (L): HA 4.234 4.234 4.059 0.175 RESID 60 (L): C 178.636 178.636 178.817 -0.181 RESID 60 (L): CA 58.157 58.157 57.864 0.293 RESID 60 (L): CB 41.634 41.634 41.280 0.354 RESID 60 (L): H 7.893 7.893 7.527 0.366 RESID 61 (E): N 118.660 118.660 117.956 0.704 RESID 61 (E): HA 3.799 3.799 4.056 -0.257 RESID 61 (E): C 179.094 179.094 178.793 0.301 RESID 61 (E): CA 60.272 60.272 59.264 1.008 RESID 61 (E): CB 30.003 30.003 28.808 1.195 RESID 61 (E): H 8.644 8.644 7.814 0.830 RESID 62 (E): N 117.555 117.555 119.669 -2.114 RESID 62 (E): HA 3.996 3.996 4.021 -0.025 RESID 62 (E): C 178.940 178.940 179.096 -0.156 RESID 62 (E): CA 59.168 59.168 59.438 -0.270 RESID 62 (E): CB 29.547 29.547 29.326 0.221 RESID 62 (E): H 7.995 7.995 7.554 0.441 RESID 63 (E): N 119.097 119.097 118.268 0.829 RESID 63 (E): HA 4.029 4.029 4.145 -0.116 RESID 63 (E): C 179.890 179.890 179.043 0.847 RESID 63 (E): CA 59.341 59.341 58.685 0.656 RESID 63 (E): CB 29.667 29.667 29.023 0.643 RESID 63 (E): H 7.983 7.983 7.745 0.238 RESID 64 (I): N 118.247 118.247 119.172 -0.925 RESID 64 (I): HA 3.720 3.720 3.787 -0.067 RESID 64 (I): C 177.858 177.858 178.257 -0.399 RESID 64 (I): CA 64.496 64.496 64.448 0.048 RESID 64 (I): CB 37.981 37.981 37.611 0.369 RESID 64 (I): H 8.261 8.261 7.287 0.974 RESID 65 (K): N 118.693 118.693 119.019 -0.326 RESID 65 (K): HA 4.098 4.098 4.149 -0.051 RESID 65 (K): C 177.244 177.244 178.009 -0.765 RESID 65 (K): CA 58.653 58.653 58.734 -0.081 RESID 65 (K): CB 32.705 32.705 32.209 0.496 RESID 65 (K): H 7.661 7.661 7.717 -0.056 RESID 66 (K): N 116.933 116.933 117.388 -0.455 RESID 66 (K): HA 4.338 4.338 4.103 0.235 RESID 66 (K): C 176.011 176.011 177.405 -1.394 RESID 66 (K): CA 56.459 56.459 58.206 -1.747 RESID 66 (K): CB 33.131 33.131 32.996 0.135 RESID 66 (K): H 7.261 7.261 7.546 -0.285 N HA C CA CB H RESID 3 (R): 3.293 0.086 0.161 -0.181 1.115 0.440 RESID 4 (V): -0.069 0.015 -0.661 -0.454 0.316 0.217 RESID 5 (K): 1.839 0.234 0.177 -0.046 0.434 -0.166 RESID 6 (A): -1.399 0.102 1.095 -0.012 0.079 0.209 RESID 7 (L): 1.220 0.099 0.000 -0.103 0.959 -0.008 RESID 8 (E): 1.609 -0.241 0.376 0.873 0.590 0.505 RESID 9 (E): -1.528 -0.036 0.988 -0.053 0.083 0.466 RESID 10 (K): 2.167 0.027 0.247 0.148 0.249 0.384 RESID 11 (V): -1.185 -0.077 0.679 1.300 0.555 0.750 RESID 12 (K): 3.074 0.212 0.714 0.063 -0.123 0.700 RESID 13 (A): -0.616 0.256 0.822 -0.311 -0.335 0.391 RESID 14 (L): -0.288 0.205 -0.361 -0.516 0.796 0.370 RESID 15 (E): 1.795 0.003 -0.236 1.010 0.594 0.503 RESID 16 (E): -1.274 -0.032 0.468 -0.119 0.339 0.103 RESID 17 (K): -0.543 0.029 0.257 -0.175 0.454 0.063 RESID 18 (V): -2.097 -0.093 0.673 0.040 0.249 0.650 RESID 19 (K): 0.606 -0.067 0.422 0.459 0.484 0.628 RESID 20 (A): -0.646 -0.025 -0.614 -0.724 0.133 -0.264 RESID 21 (L): 3.654 -0.004 0.695 -0.082 0.841 0.143 RESID 22 (G): 3.127 ----- 0.907 0.505 ----- 0.912 RESID 23 (G): 3.040 ----- 1.268 -0.436 ----- 0.186 RESID 24 (G): -1.244 ----- 0.408 -0.262 ----- 0.350 RESID 25 (G): -4.733 ----- 0.859 1.694 ----- 0.588 RESID 26 (R): 0.138 -0.027 -0.512 -0.743 0.174 0.624 RESID 27 (I): -0.045 -0.045 -0.110 0.221 0.371 -0.409 RESID 28 (E): 0.467 0.013 0.504 -0.278 -0.324 -0.595 RESID 29 (E): -0.892 0.064 0.300 0.351 0.142 -0.765 RESID 30 (L): 0.047 0.077 0.219 0.028 -0.413 0.194 RESID 31 (K): 1.188 -0.170 0.110 1.516 0.388 0.919 RESID 32 (K): 0.097 0.055 0.517 0.396 0.363 0.065 RESID 33 (K): 1.057 0.110 0.240 -0.737 -0.538 0.296 RESID 34 (Y): 2.352 -0.096 -1.368 -0.539 -0.208 1.107 RESID 35 (E): 1.631 -0.240 0.873 -0.441 0.087 0.270 RESID 36 (E): 0.266 -0.068 0.317 0.101 -0.010 0.364 RESID 37 (L): 1.429 -0.002 -0.877 -0.111 0.312 0.722 RESID 38 (K): 0.907 -0.313 -0.497 0.701 0.103 0.647 RESID 39 (K): -1.051 0.040 -0.369 -0.716 -0.061 -0.192 RESID 40 (K): -1.185 0.015 0.674 -0.398 -0.041 0.459 RESID 41 (I): -0.805 -0.041 0.160 0.054 0.037 0.627 RESID 42 (E): 1.566 0.070 1.069 -0.294 -0.384 0.009 RESID 43 (E): -0.336 0.125 0.321 -0.067 -0.061 0.233 RESID 44 (L): 0.056 0.084 1.107 1.427 0.068 0.114 RESID 45 (G): -3.289 ----- 1.212 0.714 ----- -0.318 RESID 46 (G): 0.310 ----- 0.797 0.351 ----- 0.261 RESID 47 (G): -2.180 ----- 0.494 0.072 ----- -0.036 RESID 48 (G): -2.151 ----- 0.264 0.200 ----- 0.243 RESID 49 (E): -0.761 -0.299 -0.801 0.535 -0.425 -0.018 RESID 50 (V): 2.738 0.033 -0.481 -0.258 1.208 -0.009 RESID 51 (K): 1.228 0.068 -0.383 -0.259 0.457 -0.078 RESID 52 (K): -2.143 0.102 0.575 -0.296 -0.017 0.274 RESID 53 (V): 0.216 -0.033 0.183 -0.835 -0.021 -0.301 RESID 54 (E): 1.461 -0.100 0.877 0.544 0.653 0.935 RESID 55 (E): -0.683 0.028 0.349 0.018 -0.482 0.380 RESID 56 (E): 1.777 0.044 0.944 0.876 0.802 0.261 RESID 57 (V): 0.312 0.109 0.242 1.016 -0.443 1.166 RESID 58 (K): 1.863 0.188 0.957 0.234 0.672 0.205 RESID 59 (K): -0.039 -0.005 0.946 1.316 1.099 0.540 RESID 60 (L): 0.670 0.175 -0.181 0.293 0.354 0.366 RESID 61 (E): 0.704 -0.257 0.301 1.008 1.195 0.830 RESID 62 (E): -2.114 -0.025 -0.156 -0.270 0.221 0.441 RESID 63 (E): 0.829 -0.116 0.847 0.656 0.643 0.238 RESID 64 (I): -0.925 -0.067 -0.399 0.048 0.369 0.974 RESID 65 (K): -0.326 -0.051 -0.765 -0.081 0.496 -0.056 RESID 66 (K): -0.455 0.235 -1.394 -1.747 0.135 -0.285 DATA CS_STAT_INFO N RMS: 1.662 ppm Count: 64 Average Difference: -0.215 +/- 1.661 ppm DATA CS_STAT_INFO HA RMS: 0.164 ppm Count: 73 Average Difference: -0.043 +/- 0.159 ppm DATA CS_STAT_INFO C RMS: 0.669 ppm Count: 64 Average Difference: -0.257 +/- 0.623 ppm DATA CS_STAT_INFO CA RMS: 0.643 ppm Count: 65 Average Difference: -0.100 +/- 0.640 ppm DATA CS_STAT_INFO CB RMS: 0.507 ppm Count: 56 Average Difference: -0.263 +/- 0.438 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 64 Average Difference: -0.294 +/- 0.400 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.560 4.560 4.401 0.159 RESID 2 (S): CA 58.366 58.366 58.048 0.318 RESID 3 (R): N 125.213 125.213 121.326 3.887 RESID 3 (R): HA 4.266 4.266 4.427 -0.161 RESID 3 (R): C 178.381 178.381 177.819 0.562 RESID 3 (R): CA 58.396 58.396 57.870 0.526 RESID 3 (R): CB 30.655 30.655 30.051 0.604 RESID 3 (R): H 8.874 8.874 8.404 0.470 RESID 4 (V): N 119.320 119.320 121.045 -1.725 RESID 4 (V): HA 3.798 3.798 3.870 -0.072 RESID 4 (V): C 177.004 177.004 177.694 -0.690 RESID 4 (V): CA 65.515 65.515 64.948 0.567 RESID 4 (V): CB 31.803 31.803 31.188 0.615 RESID 4 (V): H 8.112 8.112 8.037 0.075 RESID 5 (K): N 122.279 122.279 120.707 1.572 RESID 5 (K): HA 4.162 4.162 4.077 0.085 RESID 5 (K): C 178.547 178.547 178.012 0.535 RESID 5 (K): CA 58.758 58.758 58.885 -0.127 RESID 5 (K): CB 32.010 32.010 31.792 0.218 RESID 5 (K): H 7.847 7.847 8.338 -0.491 RESID 6 (A): N 120.295 120.295 121.016 -0.721 RESID 6 (A): HA 4.211 4.211 4.053 0.158 RESID 6 (A): C 180.834 180.834 179.247 1.587 RESID 6 (A): CA 54.903 54.903 54.877 0.026 RESID 6 (A): CB 18.132 18.132 18.082 0.050 RESID 6 (A): H 7.975 7.975 7.762 0.213 RESID 7 (L): N 119.570 119.570 118.296 1.274 RESID 7 (L): HA 4.172 4.172 4.054 0.118 RESID 7 (L): C 178.431 178.431 178.668 -0.237 RESID 7 (L): CA 57.679 57.679 57.786 -0.107 RESID 7 (L): CB 42.035 42.035 41.154 0.881 RESID 7 (L): H 7.650 7.650 7.678 -0.028 RESID 8 (E): N 119.934 119.934 118.379 1.555 RESID 8 (E): HA 3.859 3.859 4.033 -0.174 RESID 8 (E): C 179.534 179.534 178.296 1.238 RESID 8 (E): CA 60.037 60.037 59.248 0.789 RESID 8 (E): CB 29.467 29.467 28.570 0.897 RESID 8 (E): H 8.411 8.411 7.844 0.567 RESID 9 (E): N 118.234 118.234 118.995 -0.761 RESID 9 (E): HA 4.060 4.060 4.087 -0.027 RESID 9 (E): C 179.596 179.596 178.970 0.626 RESID 9 (E): CA 59.330 59.330 59.206 0.124 RESID 9 (E): CB 29.418 29.418 29.271 0.147 RESID 9 (E): H 8.206 8.206 7.744 0.462 RESID 10 (K): N 121.042 121.042 119.100 1.942 RESID 10 (K): HA 4.183 4.183 4.154 0.029 RESID 10 (K): C 179.380 179.380 179.104 0.276 RESID 10 (K): CA 59.325 59.325 59.129 0.196 RESID 10 (K): CB 32.409 32.409 32.109 0.300 RESID 10 (K): H 7.931 7.931 7.557 0.374 RESID 11 (V): N 118.662 118.662 120.288 -1.626 RESID 11 (V): HA 3.814 3.814 3.791 0.023 RESID 11 (V): C 178.845 178.845 178.057 0.788 RESID 11 (V): CA 66.988 66.988 66.460 0.528 RESID 11 (V): CB 31.654 31.654 31.621 0.033 RESID 11 (V): H 8.371 8.371 7.578 0.793 RESID 12 (K): N 123.188 123.188 119.348 3.840 RESID 12 (K): HA 4.226 4.226 3.885 0.341 RESID 12 (K): C 179.098 179.098 178.445 0.653 RESID 12 (K): CA 59.483 59.483 59.339 0.145 RESID 12 (K): CB 32.206 32.206 32.340 -0.134 RESID 12 (K): H 8.276 8.276 7.467 0.809 RESID 13 (A): N 121.169 121.169 121.510 -0.341 RESID 13 (A): HA 4.258 4.258 4.059 0.199 RESID 13 (A): C 180.169 180.169 179.748 0.421 RESID 13 (A): CA 54.636 54.636 54.755 -0.119 RESID 13 (A): CB 18.107 18.107 18.230 -0.123 RESID 13 (A): H 7.829 7.829 7.434 0.395 RESID 14 (L): N 118.104 118.104 118.249 -0.145 RESID 14 (L): HA 4.156 4.156 4.014 0.142 RESID 14 (L): C 177.614 177.614 177.857 -0.243 RESID 14 (L): CA 56.605 56.605 57.108 -0.503 RESID 14 (L): CB 42.795 42.795 41.932 0.863 RESID 14 (L): H 7.781 7.781 7.406 0.375 RESID 15 (E): N 120.632 120.632 118.772 1.860 RESID 15 (E): HA 3.367 3.367 3.377 -0.010 RESID 15 (E): C 178.243 178.243 178.483 -0.240 RESID 15 (E): CA 60.586 60.586 59.582 1.004 RESID 15 (E): CB 29.829 29.829 29.180 0.649 RESID 15 (E): H 7.873 7.873 7.291 0.582 RESID 16 (E): N 115.775 115.775 117.161 -1.386 RESID 16 (E): HA 3.959 3.959 3.994 -0.035 RESID 16 (E): C 179.006 179.006 178.567 0.439 RESID 16 (E): CA 59.092 59.092 59.238 -0.146 RESID 16 (E): CB 29.353 29.353 28.972 0.381 RESID 16 (E): H 7.926 7.926 7.803 0.123 RESID 17 (K): N 118.801 118.801 119.305 -0.504 RESID 17 (K): HA 4.094 4.094 4.069 0.025 RESID 17 (K): C 178.853 178.853 178.641 0.212 RESID 17 (K): CA 58.471 58.471 58.626 -0.154 RESID 17 (K): CB 32.362 32.362 31.929 0.433 RESID 17 (K): H 7.518 7.518 7.508 0.010 RESID 18 (V): N 118.034 118.034 120.178 -2.144 RESID 18 (V): HA 3.512 3.512 3.623 -0.111 RESID 18 (V): C 178.362 178.362 177.620 0.742 RESID 18 (V): CA 66.019 66.019 66.563 -0.544 RESID 18 (V): CB 31.649 31.649 31.593 0.056 RESID 18 (V): H 8.048 8.048 7.433 0.615 RESID 19 (K): N 118.427 118.427 117.196 1.231 RESID 19 (K): HA 4.010 4.010 4.065 -0.055 RESID 19 (K): C 177.706 177.706 177.207 0.499 RESID 19 (K): CA 58.985 58.985 58.593 0.392 RESID 19 (K): CB 32.424 32.424 32.001 0.423 RESID 19 (K): H 8.008 8.008 7.432 0.576 RESID 20 (A): N 119.177 119.177 119.700 -0.523 RESID 20 (A): HA 4.316 4.316 4.393 -0.077 RESID 20 (A): C 178.269 178.269 178.843 -0.574 RESID 20 (A): CA 52.631 52.631 52.871 -0.240 RESID 20 (A): CB 19.133 19.133 19.212 -0.079 RESID 20 (A): H 7.259 7.259 7.523 -0.264 RESID 21 (L): N 118.596 118.596 116.125 2.471 RESID 21 (L): HA 4.261 4.261 4.275 -0.014 RESID 21 (L): C 177.732 177.732 177.353 0.379 RESID 21 (L): CA 55.657 55.657 56.125 -0.468 RESID 21 (L): CB 43.133 43.133 42.560 0.573 RESID 21 (L): H 7.373 7.373 7.290 0.083 RESID 22 (G): N 107.926 107.926 104.939 2.987 RESID 22 (G): C 173.362 173.362 172.192 1.170 RESID 22 (G): CA 45.197 45.197 45.140 0.057 RESID 22 (G): H 8.144 8.144 7.450 0.694 RESID 23 (G): N 108.242 108.242 105.808 2.434 RESID 23 (G): C 174.110 174.110 173.269 0.841 RESID 23 (G): CA 44.684 44.684 45.628 -0.944 RESID 23 (G): H 8.157 8.157 8.078 0.079 RESID 24 (G): N 106.969 106.969 109.855 -2.886 RESID 24 (G): C 175.172 175.172 174.129 1.043 RESID 24 (G): CA 44.439 44.439 45.780 -1.341 RESID 24 (G): H 8.466 8.466 7.784 0.682 RESID 25 (G): N 108.946 108.946 107.368 1.578 RESID 25 (G): C 176.321 176.321 176.118 0.203 RESID 25 (G): CA 47.099 47.099 46.270 0.829 RESID 25 (G): H 8.618 8.618 8.422 0.196 RESID 26 (R): N 123.559 123.559 120.968 2.591 RESID 26 (R): HA 4.279 4.279 4.607 -0.328 RESID 26 (R): C 178.076 178.076 178.196 -0.120 RESID 26 (R): CA 57.915 57.915 58.678 -0.763 RESID 26 (R): CB 29.910 29.910 30.279 -0.369 RESID 26 (R): H 8.789 8.789 8.285 0.504 RESID 27 (I): N 118.726 118.726 119.101 -0.375 RESID 27 (I): HA 3.786 3.786 3.895 -0.109 RESID 27 (I): C 177.639 177.639 178.429 -0.790 RESID 27 (I): CA 63.624 63.624 63.398 0.226 RESID 27 (I): CB 36.955 36.955 36.531 0.424 RESID 27 (I): H 7.762 7.762 8.030 -0.268 RESID 28 (E): N 119.843 119.843 118.498 1.345 RESID 28 (E): HA 4.013 4.013 4.005 0.008 RESID 28 (E): C 179.447 179.447 179.151 0.296 RESID 28 (E): CA 59.583 59.583 59.264 0.319 RESID 28 (E): CB 29.060 29.060 29.155 -0.095 RESID 28 (E): H 7.867 7.867 8.094 -0.227 RESID 29 (E): N 118.447 118.447 119.222 -0.775 RESID 29 (E): HA 4.087 4.087 4.087 0.000 RESID 29 (E): C 179.310 179.310 178.860 0.450 RESID 29 (E): CA 59.280 59.280 58.605 0.675 RESID 29 (E): CB 29.336 29.336 29.026 0.310 RESID 29 (E): H 7.755 7.755 7.664 0.091 RESID 30 (L): N 121.135 121.135 121.518 -0.383 RESID 30 (L): HA 4.096 4.096 3.990 0.106 RESID 30 (L): C 178.928 178.928 178.757 0.171 RESID 30 (L): CA 58.105 58.105 58.188 -0.083 RESID 30 (L): CB 41.680 41.680 42.102 -0.422 RESID 30 (L): H 7.785 7.785 7.610 0.175 RESID 31 (K): N 119.130 119.130 117.753 1.377 RESID 31 (K): HA 3.870 3.870 4.118 -0.248 RESID 31 (K): C 179.104 179.104 178.995 0.109 RESID 31 (K): CA 60.716 60.716 59.434 1.282 RESID 31 (K): CB 32.256 32.256 31.853 0.403 RESID 31 (K): H 8.413 8.413 7.645 0.768 RESID 32 (K): N 119.200 119.200 119.717 -0.517 RESID 32 (K): HA 4.102 4.102 3.983 0.119 RESID 32 (K): C 179.420 179.420 178.968 0.452 RESID 32 (K): CA 59.457 59.457 59.517 -0.060 RESID 32 (K): CB 32.266 32.266 32.213 0.053 RESID 32 (K): H 7.826 7.826 7.560 0.266 RESID 33 (K): N 120.322 120.322 119.430 0.892 RESID 33 (K): HA 4.163 4.163 4.060 0.103 RESID 33 (K): C 179.174 179.174 178.700 0.474 RESID 33 (K): CA 58.748 58.748 59.036 -0.288 RESID 33 (K): CB 31.739 31.739 32.228 -0.489 RESID 33 (K): H 8.003 8.003 7.460 0.543 RESID 34 (Y): N 120.223 120.223 119.646 0.577 RESID 34 (Y): HA 4.056 4.056 4.114 -0.058 RESID 34 (Y): C 176.356 176.356 178.083 -1.727 RESID 34 (Y): CA 61.055 61.055 61.376 -0.321 RESID 34 (Y): CB 38.027 38.027 38.266 -0.239 RESID 34 (Y): H 8.614 8.614 7.554 1.060 RESID 35 (E): N 118.813 118.813 117.158 1.655 RESID 35 (E): HA 3.725 3.725 3.940 -0.215 RESID 35 (E): C 179.787 179.787 178.830 0.957 RESID 35 (E): CA 59.439 59.439 60.044 -0.605 RESID 35 (E): CB 29.128 29.128 29.071 0.057 RESID 35 (E): H 8.103 8.103 7.862 0.241 RESID 36 (E): N 119.670 119.670 119.719 -0.049 RESID 36 (E): HA 4.014 4.014 4.105 -0.091 RESID 36 (E): C 179.295 179.295 179.118 0.177 RESID 36 (E): CA 59.263 59.263 59.316 -0.053 RESID 36 (E): CB 29.569 29.569 29.386 0.183 RESID 36 (E): H 8.028 8.028 7.671 0.357 RESID 37 (L): N 121.416 121.416 117.803 3.613 RESID 37 (L): HA 4.019 4.019 3.975 0.044 RESID 37 (L): C 178.277 178.277 178.845 -0.568 RESID 37 (L): CA 57.840 57.840 57.640 0.200 RESID 37 (L): CB 41.629 41.629 41.723 -0.094 RESID 37 (L): H 8.176 8.176 7.397 0.779 RESID 38 (K): N 118.998 118.998 118.537 0.461 RESID 38 (K): HA 3.660 3.660 4.023 -0.363 RESID 38 (K): C 178.923 178.923 178.671 0.252 RESID 38 (K): CA 60.400 60.400 59.863 0.537 RESID 38 (K): CB 32.062 32.062 32.039 0.023 RESID 38 (K): H 8.260 8.260 7.479 0.781 RESID 39 (K): N 118.070 118.070 119.189 -1.119 RESID 39 (K): HA 4.080 4.080 4.028 0.052 RESID 39 (K): C 178.687 178.687 178.866 -0.179 RESID 39 (K): CA 58.936 58.936 59.654 -0.718 RESID 39 (K): CB 32.149 32.149 31.987 0.162 RESID 39 (K): H 7.380 7.380 7.747 -0.367 RESID 40 (K): N 118.894 118.894 119.477 -0.583 RESID 40 (K): HA 4.059 4.059 4.442 -0.383 RESID 40 (K): C 179.758 179.758 178.902 0.856 RESID 40 (K): CA 59.062 59.062 59.511 -0.449 RESID 40 (K): CB 32.388 32.388 32.467 -0.079 RESID 40 (K): H 7.919 7.919 7.471 0.448 RESID 41 (I): N 118.270 118.270 116.015 2.255 RESID 41 (I): HA 3.697 3.697 3.891 -0.194 RESID 41 (I): C 178.211 178.211 177.490 0.721 RESID 41 (I): CA 64.714 64.714 63.718 0.996 RESID 41 (I): CB 37.839 37.839 37.827 0.012 RESID 41 (I): H 8.199 8.199 7.403 0.796 RESID 42 (E): N 120.117 120.117 117.865 2.252 RESID 42 (E): HA 4.091 4.091 4.063 0.028 RESID 42 (E): C 178.736 178.736 177.488 1.248 RESID 42 (E): CA 58.880 58.880 58.818 0.062 RESID 42 (E): CB 29.391 29.391 30.154 -0.763 RESID 42 (E): H 7.738 7.738 7.620 0.118 RESID 43 (E): N 117.194 117.194 116.308 0.886 RESID 43 (E): HA 4.299 4.299 4.190 0.109 RESID 43 (E): C 177.658 177.658 177.494 0.164 RESID 43 (E): CA 56.793 56.793 56.866 -0.073 RESID 43 (E): CB 29.933 29.933 29.991 -0.057 RESID 43 (E): H 7.698 7.698 7.560 0.138 RESID 44 (L): N 120.812 120.812 122.611 -1.799 RESID 44 (L): HA 4.239 4.239 4.093 0.146 RESID 44 (L): C 178.682 178.682 177.210 1.472 RESID 44 (L): CA 56.496 56.496 55.342 1.154 RESID 44 (L): CB 42.647 42.647 41.547 1.100 RESID 44 (L): H 7.593 7.593 7.422 0.171 RESID 45 (G): N 108.681 108.681 111.995 -3.314 RESID 45 (G): C 174.957 174.957 173.702 1.255 RESID 45 (G): CA 46.086 46.086 45.944 0.142 RESID 45 (G): H 8.234 8.234 7.920 0.314 RESID 46 (G): N 108.057 108.057 107.313 0.744 RESID 46 (G): C 174.777 174.777 173.702 1.075 RESID 46 (G): CA 45.364 45.364 43.942 1.422 RESID 46 (G): H 8.182 8.182 7.756 0.426 RESID 47 (G): N 108.494 108.494 106.011 2.483 RESID 47 (G): C 174.572 174.572 174.791 -0.219 RESID 47 (G): CA 45.155 45.155 44.740 0.415 RESID 47 (G): H 8.087 8.087 8.232 -0.145 RESID 48 (G): N 108.285 108.285 110.003 -1.718 RESID 48 (G): C 174.495 174.495 175.596 -1.101 RESID 48 (G): CA 45.454 45.454 45.375 0.079 RESID 48 (G): H 8.323 8.323 8.256 0.067 RESID 49 (E): N 121.070 121.070 123.647 -2.577 RESID 49 (E): HA 4.417 4.417 4.326 0.091 RESID 49 (E): C 177.226 177.226 178.035 -0.809 RESID 49 (E): CA 56.571 56.571 57.281 -0.710 RESID 49 (E): CB 29.666 29.666 29.543 0.123 RESID 49 (E): H 8.483 8.483 8.549 -0.066 RESID 50 (V): N 121.794 121.794 116.116 5.678 RESID 50 (V): HA 3.781 3.781 3.783 -0.002 RESID 50 (V): C 176.860 176.860 177.527 -0.667 RESID 50 (V): CA 65.080 65.080 65.532 -0.452 RESID 50 (V): CB 32.253 32.253 31.122 1.131 RESID 50 (V): H 8.068 8.068 8.157 -0.089 RESID 51 (K): N 120.593 120.593 118.457 2.136 RESID 51 (K): HA 4.207 4.207 4.170 0.037 RESID 51 (K): C 178.667 178.667 178.952 -0.285 RESID 51 (K): CA 59.335 59.335 58.366 0.969 RESID 51 (K): CB 32.258 32.258 31.634 0.625 RESID 51 (K): H 8.253 8.253 7.610 0.643 RESID 52 (K): N 117.572 117.572 119.590 -2.018 RESID 52 (K): HA 4.168 4.168 4.096 0.072 RESID 52 (K): C 179.248 179.248 178.944 0.304 RESID 52 (K): CA 59.014 59.014 59.157 -0.143 RESID 52 (K): CB 32.180 32.180 32.282 -0.102 RESID 52 (K): H 7.629 7.629 7.603 0.026 RESID 53 (V): N 119.059 119.059 118.501 0.558 RESID 53 (V): HA 3.792 3.792 3.713 0.079 RESID 53 (V): C 177.987 177.987 177.891 0.096 RESID 53 (V): CA 66.031 66.031 65.113 0.918 RESID 53 (V): CB 31.371 31.371 30.733 0.638 RESID 53 (V): H 7.638 7.638 7.462 0.176 RESID 54 (E): N 120.388 120.388 119.511 0.877 RESID 54 (E): HA 3.844 3.844 3.939 -0.095 RESID 54 (E): C 179.624 179.624 178.976 0.648 RESID 54 (E): CA 60.241 60.241 59.967 0.274 RESID 54 (E): CB 29.818 29.818 29.426 0.392 RESID 54 (E): H 8.603 8.603 7.663 0.940 RESID 55 (E): N 118.533 118.533 118.304 0.229 RESID 55 (E): HA 4.089 4.089 4.053 0.036 RESID 55 (E): C 179.158 179.158 178.955 0.203 RESID 55 (E): CA 59.334 59.334 58.938 0.396 RESID 55 (E): CB 29.337 29.337 29.108 0.229 RESID 55 (E): H 7.904 7.904 7.682 0.222 RESID 56 (E): N 120.258 120.258 120.154 0.104 RESID 56 (E): HA 4.100 4.100 4.030 0.070 RESID 56 (E): C 179.867 179.867 179.103 0.764 RESID 56 (E): CA 59.663 59.663 58.984 0.679 RESID 56 (E): CB 30.050 30.050 29.401 0.649 RESID 56 (E): H 7.902 7.902 7.471 0.431 RESID 57 (V): N 121.168 121.168 120.136 1.032 RESID 57 (V): HA 3.568 3.568 3.569 -0.001 RESID 57 (V): C 176.994 176.994 177.377 -0.383 RESID 57 (V): CA 66.896 66.896 64.714 2.182 RESID 57 (V): CB 31.527 31.527 31.451 0.076 RESID 57 (V): H 8.613 8.613 7.528 1.085 RESID 58 (K): N 120.234 120.234 118.215 2.019 RESID 58 (K): HA 4.202 4.202 3.970 0.232 RESID 58 (K): C 179.131 179.131 178.620 0.511 RESID 58 (K): CA 59.587 59.587 59.683 -0.096 RESID 58 (K): CB 32.291 32.291 32.139 0.152 RESID 58 (K): H 7.810 7.810 7.519 0.291 RESID 59 (K): N 118.301 118.301 118.069 0.232 RESID 59 (K): HA 4.093 4.093 4.094 -0.001 RESID 59 (K): C 179.281 179.281 178.453 0.828 RESID 59 (K): CA 59.428 59.428 58.051 1.377 RESID 59 (K): CB 32.379 32.379 31.519 0.860 RESID 59 (K): H 7.876 7.876 7.392 0.484 RESID 60 (L): N 121.224 121.224 120.399 0.825 RESID 60 (L): HA 4.234 4.234 4.000 0.234 RESID 60 (L): C 178.636 178.636 178.805 -0.169 RESID 60 (L): CA 58.157 58.157 57.944 0.213 RESID 60 (L): CB 41.634 41.634 41.242 0.392 RESID 60 (L): H 7.893 7.893 7.676 0.217 RESID 61 (E): N 118.660 118.660 117.879 0.781 RESID 61 (E): HA 3.799 3.799 4.045 -0.246 RESID 61 (E): C 179.094 179.094 178.751 0.343 RESID 61 (E): CA 60.272 60.272 59.085 1.187 RESID 61 (E): CB 30.003 30.003 28.735 1.268 RESID 61 (E): H 8.644 8.644 7.778 0.866 RESID 62 (E): N 117.555 117.555 119.848 -2.293 RESID 62 (E): HA 3.996 3.996 4.004 -0.008 RESID 62 (E): C 178.940 178.940 179.078 -0.138 RESID 62 (E): CA 59.168 59.168 59.352 -0.184 RESID 62 (E): CB 29.547 29.547 29.281 0.266 RESID 62 (E): H 7.995 7.995 7.526 0.469 RESID 63 (E): N 119.097 119.097 118.285 0.812 RESID 63 (E): HA 4.029 4.029 4.116 -0.087 RESID 63 (E): C 179.890 179.890 179.124 0.766 RESID 63 (E): CA 59.341 59.341 58.846 0.494 RESID 63 (E): CB 29.667 29.667 29.000 0.667 RESID 63 (E): H 7.983 7.983 7.717 0.266 RESID 64 (I): N 118.247 118.247 117.851 0.396 RESID 64 (I): HA 3.720 3.720 3.893 -0.173 RESID 64 (I): C 177.858 177.858 177.483 0.375 RESID 64 (I): CA 64.496 64.496 63.969 0.527 RESID 64 (I): CB 37.981 37.981 37.463 0.518 RESID 64 (I): H 8.261 8.261 7.230 1.031 RESID 65 (K): N 118.693 118.693 118.094 0.599 RESID 65 (K): HA 4.098 4.098 4.187 -0.089 RESID 65 (K): C 177.244 177.244 177.862 -0.618 RESID 65 (K): CA 58.653 58.653 57.651 1.002 RESID 65 (K): CB 32.705 32.705 32.297 0.408 RESID 65 (K): H 7.661 7.661 7.593 0.068 RESID 66 (K): N 116.933 116.933 117.591 -0.658 RESID 66 (K): HA 4.338 4.338 4.104 0.234 RESID 66 (K): C 176.011 176.011 177.402 -1.391 RESID 66 (K): CA 56.459 56.459 58.033 -1.574 RESID 66 (K): CB 33.131 33.131 32.893 0.238 RESID 66 (K): H 7.261 7.261 7.545 -0.284 N HA C CA CB H RESID 3 (R): 3.887 -0.161 0.562 0.526 0.604 0.470 RESID 4 (V): -1.725 -0.072 -0.690 0.567 0.615 0.075 RESID 5 (K): 1.572 0.085 0.535 -0.127 0.218 -0.491 RESID 6 (A): -0.721 0.158 1.587 0.026 0.050 0.213 RESID 7 (L): 1.274 0.118 -0.237 -0.107 0.881 -0.028 RESID 8 (E): 1.555 -0.174 1.238 0.789 0.897 0.567 RESID 9 (E): -0.761 -0.027 0.626 0.124 0.147 0.462 RESID 10 (K): 1.942 0.029 0.276 0.196 0.300 0.374 RESID 11 (V): -1.626 0.023 0.788 0.528 0.033 0.793 RESID 12 (K): 3.840 0.341 0.653 0.145 -0.134 0.809 RESID 13 (A): -0.341 0.199 0.421 -0.119 -0.123 0.395 RESID 14 (L): -0.145 0.142 -0.243 -0.503 0.863 0.375 RESID 15 (E): 1.860 -0.010 -0.240 1.004 0.649 0.582 RESID 16 (E): -1.386 -0.035 0.439 -0.146 0.381 0.123 RESID 17 (K): -0.504 0.025 0.212 -0.154 0.433 0.010 RESID 18 (V): -2.144 -0.111 0.742 -0.544 0.056 0.615 RESID 19 (K): 1.231 -0.055 0.499 0.392 0.423 0.576 RESID 20 (A): -0.523 -0.077 -0.574 -0.240 -0.079 -0.264 RESID 21 (L): 2.471 -0.014 0.379 -0.468 0.573 0.083 RESID 22 (G): 2.987 ----- 1.170 0.057 ----- 0.694 RESID 23 (G): 2.434 ----- 0.841 -0.944 ----- 0.079 RESID 24 (G): -2.886 ----- 1.043 -1.341 ----- 0.682 RESID 25 (G): 1.578 ----- 0.203 0.829 ----- 0.196 RESID 26 (R): 2.591 -0.328 -0.120 -0.763 -0.369 0.504 RESID 27 (I): -0.375 -0.109 -0.790 0.226 0.424 -0.268 RESID 28 (E): 1.345 0.008 0.296 0.319 -0.095 -0.227 RESID 29 (E): -0.775 0.000 0.450 0.675 0.310 0.091 RESID 30 (L): -0.383 0.106 0.171 -0.083 -0.422 0.175 RESID 31 (K): 1.377 -0.248 0.109 1.282 0.403 0.768 RESID 32 (K): -0.517 0.119 0.452 -0.060 0.053 0.266 RESID 33 (K): 0.892 0.103 0.474 -0.288 -0.489 0.543 RESID 34 (Y): 0.577 -0.058 -1.727 -0.321 -0.239 1.060 RESID 35 (E): 1.655 -0.215 0.957 -0.605 0.057 0.241 RESID 36 (E): -0.049 -0.091 0.177 -0.053 0.183 0.357 RESID 37 (L): 3.613 0.044 -0.568 0.200 -0.094 0.779 RESID 38 (K): 0.461 -0.363 0.252 0.537 0.023 0.781 RESID 39 (K): -1.119 0.052 -0.179 -0.718 0.162 -0.367 RESID 40 (K): -0.583 -0.383 0.856 -0.449 -0.079 0.448 RESID 41 (I): 2.255 -0.194 0.721 0.996 0.012 0.796 RESID 42 (E): 2.252 0.028 1.248 0.062 -0.763 0.118 RESID 43 (E): 0.886 0.109 0.164 -0.073 -0.057 0.138 RESID 44 (L): -1.799 0.146 1.472 1.154 1.100 0.171 RESID 45 (G): -3.314 ----- 1.255 0.142 ----- 0.314 RESID 46 (G): 0.744 ----- 1.075 1.422 ----- 0.426 RESID 47 (G): 2.483 ----- -0.219 0.415 ----- -0.145 RESID 48 (G): -1.718 ----- -1.101 0.079 ----- 0.067 RESID 49 (E): -2.577 0.091 -0.809 -0.710 0.123 -0.066 RESID 50 (V): 5.678 -0.002 -0.667 -0.452 1.131 -0.089 RESID 51 (K): 2.136 0.037 -0.285 0.969 0.625 0.643 RESID 52 (K): -2.018 0.072 0.304 -0.143 -0.102 0.026 RESID 53 (V): 0.558 0.079 0.096 0.918 0.638 0.176 RESID 54 (E): 0.877 -0.095 0.648 0.274 0.392 0.940 RESID 55 (E): 0.229 0.036 0.203 0.396 0.229 0.222 RESID 56 (E): 0.104 0.070 0.764 0.679 0.649 0.431 RESID 57 (V): 1.032 -0.001 -0.383 2.182 0.076 1.085 RESID 58 (K): 2.019 0.232 0.511 -0.096 0.152 0.291 RESID 59 (K): 0.232 -0.001 0.828 1.377 0.860 0.484 RESID 60 (L): 0.825 0.234 -0.169 0.213 0.392 0.217 RESID 61 (E): 0.781 -0.246 0.343 1.187 1.268 0.866 RESID 62 (E): -2.293 -0.008 -0.138 -0.184 0.266 0.469 RESID 63 (E): 0.812 -0.087 0.766 0.494 0.667 0.266 RESID 64 (I): 0.396 -0.173 0.375 0.527 0.518 1.031 RESID 65 (K): 0.599 -0.089 -0.618 1.002 0.408 0.068 RESID 66 (K): -0.658 0.234 -1.391 -1.574 0.238 -0.284 DATA CS_STAT_INFO N RMS: 1.845 ppm Count: 64 Average Difference: -0.517 +/- 1.785 ppm DATA CS_STAT_INFO HA RMS: 0.160 ppm Count: 73 Average Difference: -0.012 +/- 0.161 ppm DATA CS_STAT_INFO C RMS: 0.719 ppm Count: 64 Average Difference: -0.251 +/- 0.679 ppm DATA CS_STAT_INFO CA RMS: 0.696 ppm Count: 65 Average Difference: -0.184 +/- 0.677 ppm DATA CS_STAT_INFO CB RMS: 0.495 ppm Count: 56 Average Difference: -0.276 +/- 0.415 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 64 Average Difference: -0.331 +/- 0.366 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.560 4.560 4.601 -0.041 RESID 2 (S): CA 58.366 58.366 60.176 -1.810 RESID 3 (R): N 125.213 125.213 120.150 5.063 RESID 3 (R): HA 4.266 4.266 4.414 -0.148 RESID 3 (R): C 178.381 178.381 177.733 0.648 RESID 3 (R): CA 58.396 58.396 57.566 0.829 RESID 3 (R): CB 30.655 30.655 29.698 0.957 RESID 3 (R): H 8.874 8.874 8.269 0.605 RESID 4 (V): N 119.320 119.320 120.085 -0.765 RESID 4 (V): HA 3.798 3.798 3.738 0.060 RESID 4 (V): C 177.004 177.004 177.501 -0.497 RESID 4 (V): CA 65.515 65.515 65.590 -0.075 RESID 4 (V): CB 31.803 31.803 30.929 0.874 RESID 4 (V): H 8.112 8.112 8.263 -0.151 RESID 5 (K): N 122.279 122.279 120.536 1.743 RESID 5 (K): HA 4.162 4.162 4.032 0.130 RESID 5 (K): C 178.547 178.547 177.892 0.655 RESID 5 (K): CA 58.758 58.758 58.809 -0.051 RESID 5 (K): CB 32.010 32.010 31.625 0.385 RESID 5 (K): H 7.847 7.847 8.172 -0.325 RESID 6 (A): N 120.295 120.295 120.615 -0.320 RESID 6 (A): HA 4.211 4.211 4.057 0.154 RESID 6 (A): C 180.834 180.834 179.249 1.585 RESID 6 (A): CA 54.903 54.903 54.853 0.050 RESID 6 (A): CB 18.132 18.132 18.034 0.098 RESID 6 (A): H 7.975 7.975 7.859 0.116 RESID 7 (L): N 119.570 119.570 118.295 1.275 RESID 7 (L): HA 4.172 4.172 4.042 0.130 RESID 7 (L): C 178.431 178.431 178.638 -0.207 RESID 7 (L): CA 57.679 57.679 57.944 -0.265 RESID 7 (L): CB 42.035 42.035 41.201 0.834 RESID 7 (L): H 7.650 7.650 7.672 -0.022 RESID 8 (E): N 119.934 119.934 118.612 1.322 RESID 8 (E): HA 3.859 3.859 4.031 -0.172 RESID 8 (E): C 179.534 179.534 178.461 1.073 RESID 8 (E): CA 60.037 60.037 59.178 0.859 RESID 8 (E): CB 29.467 29.467 28.890 0.577 RESID 8 (E): H 8.411 8.411 7.866 0.545 RESID 9 (E): N 118.234 118.234 119.552 -1.318 RESID 9 (E): HA 4.060 4.060 4.015 0.045 RESID 9 (E): C 179.596 179.596 178.990 0.606 RESID 9 (E): CA 59.330 59.330 59.157 0.173 RESID 9 (E): CB 29.418 29.418 29.239 0.179 RESID 9 (E): H 8.206 8.206 7.748 0.458 RESID 10 (K): N 121.042 121.042 119.274 1.768 RESID 10 (K): HA 4.183 4.183 4.125 0.058 RESID 10 (K): C 179.380 179.380 179.017 0.363 RESID 10 (K): CA 59.325 59.325 58.950 0.375 RESID 10 (K): CB 32.409 32.409 32.182 0.227 RESID 10 (K): H 7.931 7.931 7.561 0.370 RESID 11 (V): N 118.662 118.662 120.017 -1.355 RESID 11 (V): HA 3.814 3.814 3.816 -0.002 RESID 11 (V): C 178.845 178.845 178.092 0.753 RESID 11 (V): CA 66.988 66.988 66.183 0.805 RESID 11 (V): CB 31.654 31.654 31.677 -0.023 RESID 11 (V): H 8.371 8.371 7.597 0.774 RESID 12 (K): N 123.188 123.188 119.455 3.733 RESID 12 (K): HA 4.226 4.226 3.911 0.315 RESID 12 (K): C 179.098 179.098 178.399 0.699 RESID 12 (K): CA 59.483 59.483 59.360 0.123 RESID 12 (K): CB 32.206 32.206 32.163 0.042 RESID 12 (K): H 8.276 8.276 7.519 0.757 RESID 13 (A): N 121.169 121.169 121.803 -0.634 RESID 13 (A): HA 4.258 4.258 4.043 0.215 RESID 13 (A): C 180.169 180.169 179.400 0.769 RESID 13 (A): CA 54.636 54.636 54.859 -0.223 RESID 13 (A): CB 18.107 18.107 18.417 -0.310 RESID 13 (A): H 7.829 7.829 7.418 0.411 RESID 14 (L): N 118.104 118.104 118.189 -0.085 RESID 14 (L): HA 4.156 4.156 4.009 0.147 RESID 14 (L): C 177.614 177.614 177.957 -0.343 RESID 14 (L): CA 56.605 56.605 57.179 -0.574 RESID 14 (L): CB 42.795 42.795 41.950 0.845 RESID 14 (L): H 7.781 7.781 7.387 0.394 RESID 15 (E): N 120.632 120.632 118.953 1.679 RESID 15 (E): HA 3.367 3.367 3.391 -0.024 RESID 15 (E): C 178.243 178.243 178.637 -0.394 RESID 15 (E): CA 60.586 60.586 59.497 1.089 RESID 15 (E): CB 29.829 29.829 28.933 0.896 RESID 15 (E): H 7.873 7.873 7.247 0.626 RESID 16 (E): N 115.775 115.775 116.992 -1.217 RESID 16 (E): HA 3.959 3.959 4.017 -0.058 RESID 16 (E): C 179.006 179.006 178.664 0.342 RESID 16 (E): CA 59.092 59.092 58.992 0.100 RESID 16 (E): CB 29.353 29.353 29.380 -0.027 RESID 16 (E): H 7.926 7.926 7.697 0.229 RESID 17 (K): N 118.801 118.801 119.436 -0.635 RESID 17 (K): HA 4.094 4.094 4.111 -0.017 RESID 17 (K): C 178.853 178.853 178.690 0.163 RESID 17 (K): CA 58.471 58.471 58.816 -0.345 RESID 17 (K): CB 32.362 32.362 31.826 0.536 RESID 17 (K): H 7.518 7.518 7.364 0.154 RESID 18 (V): N 118.034 118.034 120.053 -2.019 RESID 18 (V): HA 3.512 3.512 3.655 -0.143 RESID 18 (V): C 178.362 178.362 177.777 0.585 RESID 18 (V): CA 66.019 66.019 66.059 -0.041 RESID 18 (V): CB 31.649 31.649 31.724 -0.074 RESID 18 (V): H 8.048 8.048 7.431 0.617 RESID 19 (K): N 118.427 118.427 117.207 1.220 RESID 19 (K): HA 4.010 4.010 4.127 -0.117 RESID 19 (K): C 177.706 177.706 177.382 0.324 RESID 19 (K): CA 58.985 58.985 58.337 0.648 RESID 19 (K): CB 32.424 32.424 31.758 0.666 RESID 19 (K): H 8.008 8.008 7.388 0.620 RESID 20 (A): N 119.177 119.177 120.288 -1.111 RESID 20 (A): HA 4.316 4.316 4.261 0.055 RESID 20 (A): C 178.269 178.269 179.317 -1.048 RESID 20 (A): CA 52.631 52.631 53.898 -1.267 RESID 20 (A): CB 19.133 19.133 18.782 0.351 RESID 20 (A): H 7.259 7.259 7.449 -0.190 RESID 21 (L): N 118.596 118.596 114.604 3.992 RESID 21 (L): HA 4.261 4.261 4.204 0.057 RESID 21 (L): C 177.732 177.732 177.135 0.597 RESID 21 (L): CA 55.657 55.657 55.866 -0.209 RESID 21 (L): CB 43.133 43.133 42.197 0.936 RESID 21 (L): H 7.373 7.373 7.360 0.013 RESID 22 (G): N 107.926 107.926 104.579 3.347 RESID 22 (G): C 173.362 173.362 172.419 0.943 RESID 22 (G): CA 45.197 45.197 44.313 0.884 RESID 22 (G): H 8.144 8.144 7.256 0.888 RESID 23 (G): N 108.242 108.242 105.663 2.579 RESID 23 (G): C 174.110 174.110 172.512 1.598 RESID 23 (G): CA 44.684 44.684 44.752 -0.068 RESID 23 (G): H 8.157 8.157 8.099 0.058 RESID 24 (G): N 106.969 106.969 109.880 -2.911 RESID 24 (G): C 175.172 175.172 174.696 0.476 RESID 24 (G): CA 44.439 44.439 45.151 -0.712 RESID 24 (G): H 8.466 8.466 8.414 0.052 RESID 25 (G): N 108.946 108.946 113.504 -4.558 RESID 25 (G): C 176.321 176.321 174.840 1.481 RESID 25 (G): CA 47.099 47.099 45.186 1.913 RESID 25 (G): H 8.618 8.618 7.975 0.643 RESID 26 (R): N 123.559 123.559 124.408 -0.849 RESID 26 (R): HA 4.279 4.279 4.401 -0.121 RESID 26 (R): C 178.076 178.076 178.646 -0.570 RESID 26 (R): CA 57.915 57.915 58.522 -0.607 RESID 26 (R): CB 29.910 29.910 30.305 -0.395 RESID 26 (R): H 8.789 8.789 8.476 0.313 RESID 27 (I): N 118.726 118.726 118.321 0.405 RESID 27 (I): HA 3.786 3.786 3.785 0.001 RESID 27 (I): C 177.639 177.639 177.881 -0.242 RESID 27 (I): CA 63.624 63.624 65.126 -1.502 RESID 27 (I): CB 36.955 36.955 37.279 -0.324 RESID 27 (I): H 7.762 7.762 8.132 -0.370 RESID 28 (E): N 119.843 119.843 119.258 0.585 RESID 28 (E): HA 4.013 4.013 4.016 -0.003 RESID 28 (E): C 179.447 179.447 179.010 0.437 RESID 28 (E): CA 59.583 59.583 60.004 -0.421 RESID 28 (E): CB 29.060 29.060 29.342 -0.282 RESID 28 (E): H 7.867 7.867 8.427 -0.560 RESID 29 (E): N 118.447 118.447 119.328 -0.881 RESID 29 (E): HA 4.087 4.087 4.042 0.045 RESID 29 (E): C 179.310 179.310 178.996 0.314 RESID 29 (E): CA 59.280 59.280 58.940 0.340 RESID 29 (E): CB 29.336 29.336 29.188 0.148 RESID 29 (E): H 7.755 7.755 8.391 -0.636 RESID 30 (L): N 121.135 121.135 121.202 -0.067 RESID 30 (L): HA 4.096 4.096 3.992 0.104 RESID 30 (L): C 178.928 178.928 178.701 0.227 RESID 30 (L): CA 58.105 58.105 58.166 -0.061 RESID 30 (L): CB 41.680 41.680 42.111 -0.431 RESID 30 (L): H 7.785 7.785 7.613 0.172 RESID 31 (K): N 119.130 119.130 117.830 1.300 RESID 31 (K): HA 3.870 3.870 4.124 -0.254 RESID 31 (K): C 179.104 179.104 178.998 0.106 RESID 31 (K): CA 60.716 60.716 59.408 1.308 RESID 31 (K): CB 32.256 32.256 31.853 0.403 RESID 31 (K): H 8.413 8.413 7.555 0.858 RESID 32 (K): N 119.200 119.200 119.688 -0.488 RESID 32 (K): HA 4.102 4.102 3.989 0.113 RESID 32 (K): C 179.420 179.420 179.107 0.313 RESID 32 (K): CA 59.457 59.457 59.434 0.022 RESID 32 (K): CB 32.266 32.266 32.233 0.033 RESID 32 (K): H 7.826 7.826 7.645 0.181 RESID 33 (K): N 120.322 120.322 119.122 1.200 RESID 33 (K): HA 4.163 4.163 4.057 0.106 RESID 33 (K): C 179.174 179.174 178.935 0.239 RESID 33 (K): CA 58.748 58.748 58.637 0.111 RESID 33 (K): CB 31.739 31.739 32.184 -0.445 RESID 33 (K): H 8.003 8.003 7.477 0.526 RESID 34 (Y): N 120.223 120.223 119.591 0.632 RESID 34 (Y): HA 4.056 4.056 4.108 -0.052 RESID 34 (Y): C 176.356 176.356 177.985 -1.629 RESID 34 (Y): CA 61.055 61.055 61.279 -0.224 RESID 34 (Y): CB 38.027 38.027 38.303 -0.276 RESID 34 (Y): H 8.614 8.614 7.590 1.024 RESID 35 (E): N 118.813 118.813 117.369 1.444 RESID 35 (E): HA 3.725 3.725 3.965 -0.240 RESID 35 (E): C 179.787 179.787 179.500 0.287 RESID 35 (E): CA 59.439 59.439 59.865 -0.426 RESID 35 (E): CB 29.128 29.128 29.005 0.123 RESID 35 (E): H 8.103 8.103 7.941 0.163 RESID 36 (E): N 119.670 119.670 120.516 -0.846 RESID 36 (E): HA 4.014 4.014 4.110 -0.096 RESID 36 (E): C 179.295 179.295 178.720 0.575 RESID 36 (E): CA 59.263 59.263 59.220 0.043 RESID 36 (E): CB 29.569 29.569 29.248 0.321 RESID 36 (E): H 8.028 8.028 7.840 0.188 RESID 37 (L): N 121.416 121.416 117.718 3.698 RESID 37 (L): HA 4.019 4.019 3.995 0.024 RESID 37 (L): C 178.277 178.277 178.744 -0.467 RESID 37 (L): CA 57.840 57.840 57.632 0.208 RESID 37 (L): CB 41.629 41.629 41.700 -0.071 RESID 37 (L): H 8.176 8.176 7.422 0.754 RESID 38 (K): N 118.998 118.998 118.199 0.799 RESID 38 (K): HA 3.660 3.660 3.983 -0.323 RESID 38 (K): C 178.923 178.923 178.810 0.113 RESID 38 (K): CA 60.400 60.400 59.583 0.817 RESID 38 (K): CB 32.062 32.062 32.230 -0.168 RESID 38 (K): H 8.260 8.260 7.534 0.726 RESID 39 (K): N 118.070 118.070 118.545 -0.475 RESID 39 (K): HA 4.080 4.080 3.995 0.085 RESID 39 (K): C 178.687 178.687 178.945 -0.258 RESID 39 (K): CA 58.936 58.936 59.132 -0.196 RESID 39 (K): CB 32.149 32.149 31.905 0.244 RESID 39 (K): H 7.380 7.380 7.621 -0.241 RESID 40 (K): N 118.894 118.894 119.469 -0.575 RESID 40 (K): HA 4.059 4.059 4.363 -0.304 RESID 40 (K): C 179.758 179.758 178.983 0.775 RESID 40 (K): CA 59.062 59.062 59.251 -0.189 RESID 40 (K): CB 32.388 32.388 32.339 0.049 RESID 40 (K): H 7.919 7.919 7.454 0.465 RESID 41 (I): N 118.270 118.270 119.131 -0.861 RESID 41 (I): HA 3.697 3.697 3.797 -0.100 RESID 41 (I): C 178.211 178.211 177.810 0.401 RESID 41 (I): CA 64.714 64.714 64.133 0.581 RESID 41 (I): CB 37.839 37.839 37.761 0.078 RESID 41 (I): H 8.199 8.199 7.480 0.719 RESID 42 (E): N 120.117 120.117 119.348 0.769 RESID 42 (E): HA 4.091 4.091 4.015 0.076 RESID 42 (E): C 178.736 178.736 177.986 0.750 RESID 42 (E): CA 58.880 58.880 59.373 -0.493 RESID 42 (E): CB 29.391 29.391 29.775 -0.384 RESID 42 (E): H 7.738 7.738 7.648 0.090 RESID 43 (E): N 117.194 117.194 116.707 0.487 RESID 43 (E): HA 4.299 4.299 4.200 0.099 RESID 43 (E): C 177.658 177.658 177.242 0.416 RESID 43 (E): CA 56.793 56.793 57.108 -0.315 RESID 43 (E): CB 29.933 29.933 30.189 -0.256 RESID 43 (E): H 7.698 7.698 7.490 0.208 RESID 44 (L): N 120.812 120.812 120.066 0.746 RESID 44 (L): HA 4.239 4.239 4.014 0.225 RESID 44 (L): C 178.682 178.682 177.255 1.427 RESID 44 (L): CA 56.496 56.496 55.282 1.214 RESID 44 (L): CB 42.647 42.647 42.594 0.053 RESID 44 (L): H 7.593 7.593 7.336 0.257 RESID 45 (G): N 108.681 108.681 110.963 -2.282 RESID 45 (G): C 174.957 174.957 173.638 1.319 RESID 45 (G): CA 46.086 46.086 45.364 0.722 RESID 45 (G): H 8.234 8.234 8.586 -0.352 RESID 46 (G): N 108.057 108.057 106.551 1.506 RESID 46 (G): C 174.777 174.777 172.836 1.941 RESID 46 (G): CA 45.364 45.364 45.025 0.339 RESID 46 (G): H 8.182 8.182 7.763 0.419 RESID 47 (G): N 108.494 108.494 109.383 -0.889 RESID 47 (G): C 174.572 174.572 174.783 -0.211 RESID 47 (G): CA 45.155 45.155 45.066 0.089 RESID 47 (G): H 8.087 8.087 7.964 0.123 RESID 48 (G): N 108.285 108.285 106.885 1.400 RESID 48 (G): C 174.495 174.495 175.649 -1.154 RESID 48 (G): CA 45.454 45.454 46.159 -0.705 RESID 48 (G): H 8.323 8.323 8.461 -0.138 RESID 49 (E): N 121.070 121.070 121.783 -0.713 RESID 49 (E): HA 4.417 4.417 4.117 0.300 RESID 49 (E): C 177.226 177.226 178.226 -1.000 RESID 49 (E): CA 56.571 56.571 58.463 -1.892 RESID 49 (E): CB 29.666 29.666 29.326 0.340 RESID 49 (E): H 8.483 8.483 8.736 -0.253 RESID 50 (V): N 121.794 121.794 115.953 5.841 RESID 50 (V): HA 3.781 3.781 3.640 0.141 RESID 50 (V): C 176.860 176.860 177.821 -0.961 RESID 50 (V): CA 65.080 65.080 65.491 -0.411 RESID 50 (V): CB 32.253 32.253 31.547 0.706 RESID 50 (V): H 8.068 8.068 7.436 0.632 RESID 51 (K): N 120.593 120.593 119.127 1.466 RESID 51 (K): HA 4.207 4.207 4.127 0.080 RESID 51 (K): C 178.667 178.667 178.732 -0.065 RESID 51 (K): CA 59.335 59.335 58.846 0.489 RESID 51 (K): CB 32.258 32.258 31.883 0.375 RESID 51 (K): H 8.253 8.253 7.724 0.529 RESID 52 (K): N 117.572 117.572 119.627 -2.055 RESID 52 (K): HA 4.168 4.168 4.058 0.110 RESID 52 (K): C 179.248 179.248 178.621 0.627 RESID 52 (K): CA 59.014 59.014 59.535 -0.521 RESID 52 (K): CB 32.180 32.180 32.135 0.045 RESID 52 (K): H 7.629 7.629 7.653 -0.024 RESID 53 (V): N 119.059 119.059 118.316 0.743 RESID 53 (V): HA 3.792 3.792 3.735 0.057 RESID 53 (V): C 177.987 177.987 177.797 0.190 RESID 53 (V): CA 66.031 66.031 65.611 0.420 RESID 53 (V): CB 31.371 31.371 31.217 0.154 RESID 53 (V): H 7.638 7.638 7.337 0.301 RESID 54 (E): N 120.388 120.388 118.703 1.685 RESID 54 (E): HA 3.844 3.844 3.932 -0.088 RESID 54 (E): C 179.624 179.624 179.011 0.613 RESID 54 (E): CA 60.241 60.241 59.910 0.332 RESID 54 (E): CB 29.818 29.818 29.003 0.815 RESID 54 (E): H 8.603 8.603 7.930 0.673 RESID 55 (E): N 118.533 118.533 118.995 -0.462 RESID 55 (E): HA 4.089 4.089 4.114 -0.025 RESID 55 (E): C 179.158 179.158 179.703 -0.545 RESID 55 (E): CA 59.334 59.334 59.080 0.254 RESID 55 (E): CB 29.337 29.337 29.443 -0.106 RESID 55 (E): H 7.904 7.904 7.503 0.401 RESID 56 (E): N 120.258 120.258 120.658 -0.400 RESID 56 (E): HA 4.100 4.100 4.040 0.060 RESID 56 (E): C 179.867 179.867 178.960 0.907 RESID 56 (E): CA 59.663 59.663 59.160 0.503 RESID 56 (E): CB 30.050 30.050 29.561 0.489 RESID 56 (E): H 7.902 7.902 7.554 0.348 RESID 57 (V): N 121.168 121.168 118.953 2.215 RESID 57 (V): HA 3.568 3.568 3.571 -0.003 RESID 57 (V): C 176.994 176.994 176.882 0.112 RESID 57 (V): CA 66.896 66.896 65.397 1.499 RESID 57 (V): CB 31.527 31.527 31.829 -0.302 RESID 57 (V): H 8.613 8.613 7.498 1.115 RESID 58 (K): N 120.234 120.234 118.867 1.367 RESID 58 (K): HA 4.202 4.202 3.970 0.232 RESID 58 (K): C 179.131 179.131 178.112 1.019 RESID 58 (K): CA 59.587 59.587 59.454 0.133 RESID 58 (K): CB 32.291 32.291 31.537 0.754 RESID 58 (K): H 7.810 7.810 7.642 0.168 RESID 59 (K): N 118.301 118.301 118.963 -0.662 RESID 59 (K): HA 4.093 4.093 4.039 0.054 RESID 59 (K): C 179.281 179.281 178.321 0.960 RESID 59 (K): CA 59.428 59.428 59.043 0.385 RESID 59 (K): CB 32.379 32.379 31.952 0.427 RESID 59 (K): H 7.876 7.876 7.374 0.502 RESID 60 (L): N 121.224 121.224 120.200 1.024 RESID 60 (L): HA 4.234 4.234 3.945 0.289 RESID 60 (L): C 178.636 178.636 178.683 -0.047 RESID 60 (L): CA 58.157 58.157 57.781 0.376 RESID 60 (L): CB 41.634 41.634 41.261 0.373 RESID 60 (L): H 7.893 7.893 7.646 0.247 RESID 61 (E): N 118.660 118.660 117.811 0.849 RESID 61 (E): HA 3.799 3.799 4.044 -0.245 RESID 61 (E): C 179.094 179.094 178.765 0.329 RESID 61 (E): CA 60.272 60.272 59.164 1.108 RESID 61 (E): CB 30.003 30.003 28.869 1.135 RESID 61 (E): H 8.644 8.644 7.755 0.889 RESID 62 (E): N 117.555 117.555 119.559 -2.004 RESID 62 (E): HA 3.996 3.996 4.008 -0.012 RESID 62 (E): C 178.940 178.940 179.103 -0.163 RESID 62 (E): CA 59.168 59.168 59.305 -0.137 RESID 62 (E): CB 29.547 29.547 29.213 0.334 RESID 62 (E): H 7.995 7.995 7.551 0.444 RESID 63 (E): N 119.097 119.097 118.197 0.900 RESID 63 (E): HA 4.029 4.029 4.130 -0.101 RESID 63 (E): C 179.890 179.890 179.018 0.872 RESID 63 (E): CA 59.341 59.341 58.723 0.618 RESID 63 (E): CB 29.667 29.667 29.125 0.542 RESID 63 (E): H 7.983 7.983 7.681 0.302 RESID 64 (I): N 118.247 118.247 118.598 -0.351 RESID 64 (I): HA 3.720 3.720 3.860 -0.140 RESID 64 (I): C 177.858 177.858 177.907 -0.049 RESID 64 (I): CA 64.496 64.496 64.325 0.171 RESID 64 (I): CB 37.981 37.981 37.398 0.583 RESID 64 (I): H 8.261 8.261 7.262 0.999 RESID 65 (K): N 118.693 118.693 118.398 0.295 RESID 65 (K): HA 4.098 4.098 4.173 -0.075 RESID 65 (K): C 177.244 177.244 177.611 -0.367 RESID 65 (K): CA 58.653 58.653 57.852 0.801 RESID 65 (K): CB 32.705 32.705 31.888 0.817 RESID 65 (K): H 7.661 7.661 7.565 0.096 RESID 66 (K): N 116.933 116.933 118.094 -1.161 RESID 66 (K): HA 4.338 4.338 4.154 0.184 RESID 66 (K): C 176.011 176.011 176.817 -0.806 RESID 66 (K): CA 56.459 56.459 57.306 -0.847 RESID 66 (K): CB 33.131 33.131 32.953 0.178 RESID 66 (K): H 7.261 7.261 7.680 -0.419 N HA C CA CB H RESID 3 (R): 5.063 -0.148 0.648 0.829 0.957 0.605 RESID 4 (V): -0.765 0.060 -0.497 -0.075 0.874 -0.151 RESID 5 (K): 1.743 0.130 0.655 -0.051 0.385 -0.325 RESID 6 (A): -0.320 0.154 1.585 0.050 0.098 0.116 RESID 7 (L): 1.275 0.130 -0.207 -0.265 0.834 -0.022 RESID 8 (E): 1.322 -0.172 1.073 0.859 0.577 0.545 RESID 9 (E): -1.318 0.045 0.606 0.173 0.179 0.458 RESID 10 (K): 1.768 0.058 0.363 0.375 0.227 0.370 RESID 11 (V): -1.355 -0.002 0.753 0.805 -0.023 0.774 RESID 12 (K): 3.733 0.315 0.699 0.123 0.042 0.757 RESID 13 (A): -0.634 0.215 0.769 -0.223 -0.310 0.411 RESID 14 (L): -0.085 0.147 -0.343 -0.574 0.845 0.394 RESID 15 (E): 1.679 -0.024 -0.394 1.089 0.896 0.626 RESID 16 (E): -1.217 -0.058 0.342 0.100 -0.027 0.229 RESID 17 (K): -0.635 -0.017 0.163 -0.345 0.536 0.154 RESID 18 (V): -2.019 -0.143 0.585 -0.041 -0.074 0.617 RESID 19 (K): 1.220 -0.117 0.324 0.648 0.666 0.620 RESID 20 (A): -1.111 0.055 -1.048 -1.267 0.351 -0.190 RESID 21 (L): 3.992 0.057 0.597 -0.209 0.936 0.013 RESID 22 (G): 3.347 ----- 0.943 0.884 ----- 0.888 RESID 23 (G): 2.579 ----- 1.598 -0.068 ----- 0.058 RESID 24 (G): -2.911 ----- 0.476 -0.712 ----- 0.052 RESID 25 (G): -4.558 ----- 1.481 1.913 ----- 0.643 RESID 26 (R): -0.849 -0.121 -0.570 -0.607 -0.395 0.313 RESID 27 (I): 0.405 0.001 -0.242 -1.502 -0.324 -0.370 RESID 28 (E): 0.585 -0.003 0.437 -0.421 -0.282 -0.560 RESID 29 (E): -0.881 0.045 0.314 0.340 0.148 -0.636 RESID 30 (L): -0.067 0.104 0.227 -0.061 -0.431 0.172 RESID 31 (K): 1.300 -0.254 0.106 1.308 0.403 0.858 RESID 32 (K): -0.488 0.113 0.313 0.022 0.033 0.181 RESID 33 (K): 1.200 0.106 0.239 0.111 -0.445 0.526 RESID 34 (Y): 0.632 -0.052 -1.629 -0.224 -0.276 1.024 RESID 35 (E): 1.444 -0.240 0.287 -0.426 0.123 0.163 RESID 36 (E): -0.846 -0.096 0.575 0.043 0.321 0.188 RESID 37 (L): 3.698 0.024 -0.467 0.208 -0.071 0.754 RESID 38 (K): 0.799 -0.323 0.113 0.817 -0.168 0.726 RESID 39 (K): -0.475 0.085 -0.258 -0.196 0.244 -0.241 RESID 40 (K): -0.575 -0.304 0.775 -0.189 0.049 0.465 RESID 41 (I): -0.861 -0.100 0.401 0.581 0.078 0.719 RESID 42 (E): 0.769 0.076 0.750 -0.493 -0.384 0.090 RESID 43 (E): 0.487 0.099 0.416 -0.315 -0.256 0.208 RESID 44 (L): 0.746 0.225 1.427 1.214 0.053 0.257 RESID 45 (G): -2.282 ----- 1.319 0.722 ----- -0.352 RESID 46 (G): 1.506 ----- 1.941 0.339 ----- 0.419 RESID 47 (G): -0.889 ----- -0.211 0.089 ----- 0.123 RESID 48 (G): 1.400 ----- -1.154 -0.705 ----- -0.138 RESID 49 (E): -0.713 0.300 -1.000 -1.892 0.340 -0.253 RESID 50 (V): 5.841 0.141 -0.961 -0.411 0.706 0.632 RESID 51 (K): 1.466 0.080 -0.065 0.489 0.375 0.529 RESID 52 (K): -2.055 0.110 0.627 -0.521 0.045 -0.024 RESID 53 (V): 0.743 0.057 0.190 0.420 0.154 0.301 RESID 54 (E): 1.685 -0.088 0.613 0.332 0.815 0.673 RESID 55 (E): -0.462 -0.025 -0.545 0.254 -0.106 0.401 RESID 56 (E): -0.400 0.060 0.907 0.503 0.489 0.348 RESID 57 (V): 2.215 -0.003 0.112 1.499 -0.302 1.115 RESID 58 (K): 1.367 0.232 1.019 0.133 0.754 0.168 RESID 59 (K): -0.662 0.054 0.960 0.385 0.427 0.502 RESID 60 (L): 1.024 0.289 -0.047 0.376 0.373 0.247 RESID 61 (E): 0.849 -0.245 0.329 1.108 1.135 0.889 RESID 62 (E): -2.004 -0.012 -0.163 -0.137 0.334 0.444 RESID 63 (E): 0.900 -0.101 0.872 0.618 0.542 0.302 RESID 64 (I): -0.351 -0.140 -0.049 0.171 0.583 0.999 RESID 65 (K): 0.295 -0.075 -0.367 0.801 0.817 0.096 RESID 66 (K): -1.161 0.184 -0.806 -0.847 0.178 -0.419 DATA CS_STAT_INFO N RMS: 1.872 ppm Count: 64 Average Difference: -0.408 +/- 1.841 ppm DATA CS_STAT_INFO HA RMS: 0.177 ppm Count: 73 Average Difference: -0.047 +/- 0.172 ppm DATA CS_STAT_INFO C RMS: 0.764 ppm Count: 64 Average Difference: -0.280 +/- 0.716 ppm DATA CS_STAT_INFO CA RMS: 0.720 ppm Count: 65 Average Difference: -0.095 +/- 0.720 ppm DATA CS_STAT_INFO CB RMS: 0.484 ppm Count: 56 Average Difference: -0.251 +/- 0.418 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 64 Average Difference: -0.304 +/- 0.400 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.560 4.560 4.077 0.483 RESID 2 (S): CA 58.366 58.366 61.737 -3.371 RESID 3 (R): N 125.213 125.213 120.305 4.908 RESID 3 (R): HA 4.266 4.266 4.151 0.115 RESID 3 (R): C 178.381 178.381 177.942 0.439 RESID 3 (R): CA 58.396 58.396 58.804 -0.408 RESID 3 (R): CB 30.655 30.655 29.482 1.173 RESID 3 (R): H 8.874 8.874 8.318 0.556 RESID 4 (V): N 119.320 119.320 120.170 -0.850 RESID 4 (V): HA 3.798 3.798 3.848 -0.050 RESID 4 (V): C 177.004 177.004 177.705 -0.701 RESID 4 (V): CA 65.515 65.515 65.666 -0.151 RESID 4 (V): CB 31.803 31.803 31.503 0.300 RESID 4 (V): H 8.112 8.112 7.392 0.720 RESID 5 (K): N 122.279 122.279 120.318 1.961 RESID 5 (K): HA 4.162 4.162 3.967 0.195 RESID 5 (K): C 178.547 178.547 178.484 0.063 RESID 5 (K): CA 58.758 58.758 58.773 -0.015 RESID 5 (K): CB 32.010 32.010 31.919 0.091 RESID 5 (K): H 7.847 7.847 8.560 -0.713 RESID 6 (A): N 120.295 120.295 122.028 -1.733 RESID 6 (A): HA 4.211 4.211 4.100 0.111 RESID 6 (A): C 180.834 180.834 179.708 1.126 RESID 6 (A): CA 54.903 54.903 55.082 -0.179 RESID 6 (A): CB 18.132 18.132 17.936 0.197 RESID 6 (A): H 7.975 7.975 7.767 0.208 RESID 7 (L): N 119.570 119.570 118.447 1.123 RESID 7 (L): HA 4.172 4.172 4.088 0.084 RESID 7 (L): C 178.431 178.431 178.609 -0.178 RESID 7 (L): CA 57.679 57.679 57.878 -0.199 RESID 7 (L): CB 42.035 42.035 40.977 1.058 RESID 7 (L): H 7.650 7.650 7.545 0.105 RESID 8 (E): N 119.934 119.934 118.388 1.546 RESID 8 (E): HA 3.859 3.859 4.069 -0.210 RESID 8 (E): C 179.534 179.534 178.423 1.111 RESID 8 (E): CA 60.037 60.037 59.355 0.682 RESID 8 (E): CB 29.467 29.467 28.788 0.679 RESID 8 (E): H 8.411 8.411 7.883 0.528 RESID 9 (E): N 118.234 118.234 118.982 -0.748 RESID 9 (E): HA 4.060 4.060 4.070 -0.010 RESID 9 (E): C 179.596 179.596 178.955 0.641 RESID 9 (E): CA 59.330 59.330 59.347 -0.017 RESID 9 (E): CB 29.418 29.418 29.275 0.143 RESID 9 (E): H 8.206 8.206 7.717 0.489 RESID 10 (K): N 121.042 121.042 119.088 1.954 RESID 10 (K): HA 4.183 4.183 4.158 0.025 RESID 10 (K): C 179.380 179.380 179.118 0.262 RESID 10 (K): CA 59.325 59.325 59.104 0.221 RESID 10 (K): CB 32.409 32.409 32.156 0.253 RESID 10 (K): H 7.931 7.931 7.564 0.367 RESID 11 (V): N 118.662 118.662 120.188 -1.526 RESID 11 (V): HA 3.814 3.814 3.855 -0.041 RESID 11 (V): C 178.845 178.845 178.350 0.495 RESID 11 (V): CA 66.988 66.988 66.105 0.883 RESID 11 (V): CB 31.654 31.654 31.698 -0.044 RESID 11 (V): H 8.371 8.371 7.620 0.751 RESID 12 (K): N 123.188 123.188 119.308 3.880 RESID 12 (K): HA 4.226 4.226 4.014 0.212 RESID 12 (K): C 179.098 179.098 178.408 0.690 RESID 12 (K): CA 59.483 59.483 59.250 0.233 RESID 12 (K): CB 32.206 32.206 32.198 0.008 RESID 12 (K): H 8.276 8.276 7.549 0.727 RESID 13 (A): N 121.169 121.169 121.715 -0.546 RESID 13 (A): HA 4.258 4.258 4.044 0.214 RESID 13 (A): C 180.169 180.169 179.378 0.791 RESID 13 (A): CA 54.636 54.636 54.957 -0.321 RESID 13 (A): CB 18.107 18.107 18.416 -0.309 RESID 13 (A): H 7.829 7.829 7.443 0.386 RESID 14 (L): N 118.104 118.104 118.372 -0.268 RESID 14 (L): HA 4.156 4.156 4.009 0.147 RESID 14 (L): C 177.614 177.614 177.850 -0.236 RESID 14 (L): CA 56.605 56.605 57.224 -0.619 RESID 14 (L): CB 42.795 42.795 41.922 0.872 RESID 14 (L): H 7.781 7.781 7.428 0.353 RESID 15 (E): N 120.632 120.632 118.896 1.736 RESID 15 (E): HA 3.367 3.367 3.440 -0.073 RESID 15 (E): C 178.243 178.243 178.649 -0.406 RESID 15 (E): CA 60.586 60.586 59.556 1.030 RESID 15 (E): CB 29.829 29.829 29.000 0.829 RESID 15 (E): H 7.873 7.873 7.342 0.531 RESID 16 (E): N 115.775 115.775 117.070 -1.295 RESID 16 (E): HA 3.959 3.959 4.020 -0.061 RESID 16 (E): C 179.006 179.006 178.717 0.289 RESID 16 (E): CA 59.092 59.092 59.165 -0.073 RESID 16 (E): CB 29.353 29.353 29.399 -0.046 RESID 16 (E): H 7.926 7.926 7.701 0.225 RESID 17 (K): N 118.801 118.801 118.977 -0.176 RESID 17 (K): HA 4.094 4.094 4.066 0.027 RESID 17 (K): C 178.853 178.853 178.478 0.375 RESID 17 (K): CA 58.471 58.471 58.739 -0.268 RESID 17 (K): CB 32.362 32.362 31.797 0.565 RESID 17 (K): H 7.518 7.518 7.356 0.162 RESID 18 (V): N 118.034 118.034 119.404 -1.370 RESID 18 (V): HA 3.512 3.512 3.715 -0.203 RESID 18 (V): C 178.362 178.362 178.419 -0.057 RESID 18 (V): CA 66.019 66.019 65.296 0.723 RESID 18 (V): CB 31.649 31.649 31.384 0.265 RESID 18 (V): H 8.048 8.048 7.419 0.629 RESID 19 (K): N 118.427 118.427 120.123 -1.696 RESID 19 (K): HA 4.010 4.010 4.078 -0.068 RESID 19 (K): C 177.706 177.706 177.722 -0.016 RESID 19 (K): CA 58.985 58.985 59.133 -0.148 RESID 19 (K): CB 32.424 32.424 31.685 0.739 RESID 19 (K): H 8.008 8.008 7.631 0.377 RESID 20 (A): N 119.177 119.177 120.259 -1.082 RESID 20 (A): HA 4.316 4.316 4.297 0.019 RESID 20 (A): C 178.269 178.269 178.316 -0.047 RESID 20 (A): CA 52.631 52.631 52.892 -0.262 RESID 20 (A): CB 19.133 19.133 18.761 0.372 RESID 20 (A): H 7.259 7.259 7.448 -0.189 RESID 21 (L): N 118.596 118.596 117.662 0.934 RESID 21 (L): HA 4.261 4.261 4.068 0.193 RESID 21 (L): C 177.732 177.732 177.188 0.544 RESID 21 (L): CA 55.657 55.657 56.069 -0.412 RESID 21 (L): CB 43.133 43.133 42.433 0.700 RESID 21 (L): H 7.373 7.373 7.523 -0.150 RESID 22 (G): N 107.926 107.926 105.535 2.391 RESID 22 (G): C 173.362 173.362 173.080 0.282 RESID 22 (G): CA 45.197 45.197 44.808 0.389 RESID 22 (G): H 8.144 8.144 7.481 0.663 RESID 23 (G): N 108.242 108.242 107.168 1.074 RESID 23 (G): C 174.110 174.110 173.276 0.834 RESID 23 (G): CA 44.684 44.684 44.901 -0.217 RESID 23 (G): H 8.157 8.157 7.849 0.308 RESID 24 (G): N 106.969 106.969 109.064 -2.095 RESID 24 (G): C 175.172 175.172 175.193 -0.021 RESID 24 (G): CA 44.439 44.439 46.263 -1.824 RESID 24 (G): H 8.466 8.466 9.580 -1.114 RESID 25 (G): N 108.946 108.946 109.235 -0.289 RESID 25 (G): C 176.321 176.321 174.614 1.707 RESID 25 (G): CA 47.099 47.099 45.137 1.962 RESID 25 (G): H 8.618 8.618 7.891 0.727 RESID 26 (R): N 123.559 123.559 121.755 1.804 RESID 26 (R): HA 4.279 4.279 4.382 -0.103 RESID 26 (R): C 178.076 178.076 178.313 -0.237 RESID 26 (R): CA 57.915 57.915 57.514 0.401 RESID 26 (R): CB 29.910 29.910 30.508 -0.598 RESID 26 (R): H 8.789 8.789 8.479 0.310 RESID 27 (I): N 118.726 118.726 120.452 -1.726 RESID 27 (I): HA 3.786 3.786 3.812 -0.026 RESID 27 (I): C 177.639 177.639 177.929 -0.290 RESID 27 (I): CA 63.624 63.624 64.541 -0.917 RESID 27 (I): CB 36.955 36.955 37.347 -0.392 RESID 27 (I): H 7.762 7.762 8.053 -0.291 RESID 28 (E): N 119.843 119.843 118.776 1.067 RESID 28 (E): HA 4.013 4.013 4.020 -0.007 RESID 28 (E): C 179.447 179.447 179.294 0.153 RESID 28 (E): CA 59.583 59.583 60.138 -0.555 RESID 28 (E): CB 29.060 29.060 29.133 -0.073 RESID 28 (E): H 7.867 7.867 8.713 -0.846 RESID 29 (E): N 118.447 118.447 119.288 -0.841 RESID 29 (E): HA 4.087 4.087 4.083 0.004 RESID 29 (E): C 179.310 179.310 179.176 0.134 RESID 29 (E): CA 59.280 59.280 58.638 0.642 RESID 29 (E): CB 29.336 29.336 29.498 -0.162 RESID 29 (E): H 7.755 7.755 7.685 0.070 RESID 30 (L): N 121.135 121.135 120.028 1.107 RESID 30 (L): HA 4.096 4.096 4.018 0.078 RESID 30 (L): C 178.928 178.928 178.499 0.429 RESID 30 (L): CA 58.105 58.105 58.292 -0.187 RESID 30 (L): CB 41.680 41.680 42.128 -0.448 RESID 30 (L): H 7.785 7.785 7.636 0.149 RESID 31 (K): N 119.130 119.130 118.025 1.105 RESID 31 (K): HA 3.870 3.870 4.049 -0.179 RESID 31 (K): C 179.104 179.104 178.952 0.152 RESID 31 (K): CA 60.716 60.716 59.367 1.349 RESID 31 (K): CB 32.256 32.256 31.690 0.566 RESID 31 (K): H 8.413 8.413 7.629 0.784 RESID 32 (K): N 119.200 119.200 119.737 -0.537 RESID 32 (K): HA 4.102 4.102 3.976 0.126 RESID 32 (K): C 179.420 179.420 179.019 0.401 RESID 32 (K): CA 59.457 59.457 59.556 -0.099 RESID 32 (K): CB 32.266 32.266 32.292 -0.026 RESID 32 (K): H 7.826 7.826 7.552 0.274 RESID 33 (K): N 120.322 120.322 119.039 1.283 RESID 33 (K): HA 4.163 4.163 4.042 0.121 RESID 33 (K): C 179.174 179.174 178.953 0.221 RESID 33 (K): CA 58.748 58.748 59.046 -0.298 RESID 33 (K): CB 31.739 31.739 32.338 -0.599 RESID 33 (K): H 8.003 8.003 7.498 0.505 RESID 34 (Y): N 120.223 120.223 119.583 0.640 RESID 34 (Y): HA 4.056 4.056 4.080 -0.024 RESID 34 (Y): C 176.356 176.356 177.912 -1.556 RESID 34 (Y): CA 61.055 61.055 61.821 -0.765 RESID 34 (Y): CB 38.027 38.027 38.443 -0.416 RESID 34 (Y): H 8.614 8.614 7.593 1.021 RESID 35 (E): N 118.813 118.813 117.251 1.562 RESID 35 (E): HA 3.725 3.725 3.901 -0.176 RESID 35 (E): C 179.787 179.787 178.531 1.256 RESID 35 (E): CA 59.439 59.439 60.053 -0.614 RESID 35 (E): CB 29.128 29.128 29.050 0.078 RESID 35 (E): H 8.103 8.103 7.902 0.201 RESID 36 (E): N 119.670 119.670 119.452 0.218 RESID 36 (E): HA 4.014 4.014 4.071 -0.057 RESID 36 (E): C 179.295 179.295 178.973 0.322 RESID 36 (E): CA 59.263 59.263 59.056 0.207 RESID 36 (E): CB 29.569 29.569 29.499 0.070 RESID 36 (E): H 8.028 8.028 7.673 0.355 RESID 37 (L): N 121.416 121.416 120.108 1.308 RESID 37 (L): HA 4.019 4.019 3.988 0.031 RESID 37 (L): C 178.277 178.277 179.190 -0.913 RESID 37 (L): CA 57.840 57.840 57.871 -0.031 RESID 37 (L): CB 41.629 41.629 41.211 0.418 RESID 37 (L): H 8.176 8.176 7.412 0.764 RESID 38 (K): N 118.998 118.998 118.604 0.394 RESID 38 (K): HA 3.660 3.660 3.970 -0.310 RESID 38 (K): C 178.923 178.923 178.972 -0.049 RESID 38 (K): CA 60.400 60.400 60.034 0.366 RESID 38 (K): CB 32.062 32.062 32.174 -0.112 RESID 38 (K): H 8.260 8.260 7.564 0.696 RESID 39 (K): N 118.070 118.070 117.492 0.578 RESID 39 (K): HA 4.080 4.080 4.037 0.043 RESID 39 (K): C 178.687 178.687 179.074 -0.387 RESID 39 (K): CA 58.936 58.936 59.797 -0.861 RESID 39 (K): CB 32.149 32.149 32.117 0.032 RESID 39 (K): H 7.380 7.380 7.751 -0.371 RESID 40 (K): N 118.894 118.894 120.061 -1.167 RESID 40 (K): HA 4.059 4.059 4.063 -0.004 RESID 40 (K): C 179.758 179.758 179.048 0.710 RESID 40 (K): CA 59.062 59.062 59.229 -0.167 RESID 40 (K): CB 32.388 32.388 32.274 0.114 RESID 40 (K): H 7.919 7.919 7.360 0.559 RESID 41 (I): N 118.270 118.270 118.609 -0.339 RESID 41 (I): HA 3.697 3.697 3.729 -0.032 RESID 41 (I): C 178.211 178.211 177.104 1.107 RESID 41 (I): CA 64.714 64.714 64.840 -0.126 RESID 41 (I): CB 37.839 37.839 37.737 0.102 RESID 41 (I): H 8.199 8.199 7.465 0.734 RESID 42 (E): N 120.117 120.117 117.299 2.818 RESID 42 (E): HA 4.091 4.091 4.031 0.060 RESID 42 (E): C 178.736 178.736 177.722 1.014 RESID 42 (E): CA 58.880 58.880 58.788 0.093 RESID 42 (E): CB 29.391 29.391 29.981 -0.590 RESID 42 (E): H 7.738 7.738 7.587 0.151 RESID 43 (E): N 117.194 117.194 117.297 -0.103 RESID 43 (E): HA 4.299 4.299 4.182 0.117 RESID 43 (E): C 177.658 177.658 177.851 -0.193 RESID 43 (E): CA 56.793 56.793 56.995 -0.202 RESID 43 (E): CB 29.933 29.933 29.879 0.054 RESID 43 (E): H 7.698 7.698 7.481 0.217 RESID 44 (L): N 120.812 120.812 121.553 -0.741 RESID 44 (L): HA 4.239 4.239 4.097 0.142 RESID 44 (L): C 178.682 178.682 177.611 1.071 RESID 44 (L): CA 56.496 56.496 55.283 1.213 RESID 44 (L): CB 42.647 42.647 40.845 1.802 RESID 44 (L): H 7.593 7.593 7.529 0.064 RESID 45 (G): N 108.681 108.681 111.253 -2.572 RESID 45 (G): C 174.957 174.957 174.041 0.916 RESID 45 (G): CA 46.086 46.086 46.089 -0.003 RESID 45 (G): H 8.234 8.234 8.137 0.097 RESID 46 (G): N 108.057 108.057 108.663 -0.606 RESID 46 (G): C 174.777 174.777 173.739 1.038 RESID 46 (G): CA 45.364 45.364 44.288 1.076 RESID 46 (G): H 8.182 8.182 7.951 0.231 RESID 47 (G): N 108.494 108.494 107.468 1.026 RESID 47 (G): C 174.572 174.572 173.812 0.760 RESID 47 (G): CA 45.155 45.155 44.871 0.284 RESID 47 (G): H 8.087 8.087 8.114 -0.027 RESID 48 (G): N 108.285 108.285 110.982 -2.697 RESID 48 (G): C 174.495 174.495 174.664 -0.169 RESID 48 (G): CA 45.454 45.454 46.255 -0.801 RESID 48 (G): H 8.323 8.323 8.304 0.019 RESID 49 (E): N 121.070 121.070 120.933 0.137 RESID 49 (E): HA 4.417 4.417 4.575 -0.158 RESID 49 (E): C 177.226 177.226 177.754 -0.528 RESID 49 (E): CA 56.571 56.571 55.748 0.823 RESID 49 (E): CB 29.666 29.666 29.978 -0.312 RESID 49 (E): H 8.483 8.483 8.429 0.054 RESID 50 (V): N 121.794 121.794 120.985 0.809 RESID 50 (V): HA 3.781 3.781 3.688 0.093 RESID 50 (V): C 176.860 176.860 177.175 -0.315 RESID 50 (V): CA 65.080 65.080 65.687 -0.607 RESID 50 (V): CB 32.253 32.253 31.777 0.476 RESID 50 (V): H 8.068 8.068 7.940 0.128 RESID 51 (K): N 120.593 120.593 116.905 3.688 RESID 51 (K): HA 4.207 4.207 4.090 0.117 RESID 51 (K): C 178.667 178.667 178.668 -0.001 RESID 51 (K): CA 59.335 59.335 59.238 0.097 RESID 51 (K): CB 32.258 32.258 31.777 0.481 RESID 51 (K): H 8.253 8.253 8.464 -0.211 RESID 52 (K): N 117.572 117.572 119.443 -1.871 RESID 52 (K): HA 4.168 4.168 4.074 0.094 RESID 52 (K): C 179.248 179.248 178.624 0.624 RESID 52 (K): CA 59.014 59.014 59.208 -0.194 RESID 52 (K): CB 32.180 32.180 32.112 0.068 RESID 52 (K): H 7.629 7.629 7.339 0.290 RESID 53 (V): N 119.059 119.059 118.702 0.357 RESID 53 (V): HA 3.792 3.792 3.804 -0.012 RESID 53 (V): C 177.987 177.987 177.753 0.234 RESID 53 (V): CA 66.031 66.031 66.430 -0.399 RESID 53 (V): CB 31.371 31.371 31.142 0.229 RESID 53 (V): H 7.638 7.638 7.760 -0.122 RESID 54 (E): N 120.388 120.388 119.103 1.285 RESID 54 (E): HA 3.844 3.844 3.950 -0.106 RESID 54 (E): C 179.624 179.624 178.939 0.685 RESID 54 (E): CA 60.241 60.241 59.696 0.545 RESID 54 (E): CB 29.818 29.818 29.084 0.734 RESID 54 (E): H 8.603 8.603 7.692 0.911 RESID 55 (E): N 118.533 118.533 119.492 -0.959 RESID 55 (E): HA 4.089 4.089 4.026 0.063 RESID 55 (E): C 179.158 179.158 178.748 0.410 RESID 55 (E): CA 59.334 59.334 59.326 0.008 RESID 55 (E): CB 29.337 29.337 29.765 -0.427 RESID 55 (E): H 7.904 7.904 7.640 0.264 RESID 56 (E): N 120.258 120.258 119.014 1.244 RESID 56 (E): HA 4.100 4.100 4.004 0.096 RESID 56 (E): C 179.867 179.867 179.042 0.825 RESID 56 (E): CA 59.663 59.663 58.932 0.731 RESID 56 (E): CB 30.050 30.050 29.203 0.847 RESID 56 (E): H 7.902 7.902 7.606 0.296 RESID 57 (V): N 121.168 121.168 120.736 0.432 RESID 57 (V): HA 3.568 3.568 3.603 -0.035 RESID 57 (V): C 176.994 176.994 177.265 -0.271 RESID 57 (V): CA 66.896 66.896 64.819 2.077 RESID 57 (V): CB 31.527 31.527 31.340 0.187 RESID 57 (V): H 8.613 8.613 7.456 1.157 RESID 58 (K): N 120.234 120.234 118.073 2.161 RESID 58 (K): HA 4.202 4.202 3.935 0.267 RESID 58 (K): C 179.131 179.131 178.710 0.421 RESID 58 (K): CA 59.587 59.587 59.568 0.019 RESID 58 (K): CB 32.291 32.291 32.095 0.196 RESID 58 (K): H 7.810 7.810 7.503 0.307 RESID 59 (K): N 118.301 118.301 117.706 0.595 RESID 59 (K): HA 4.093 4.093 4.085 0.008 RESID 59 (K): C 179.281 179.281 178.286 0.995 RESID 59 (K): CA 59.428 59.428 59.086 0.343 RESID 59 (K): CB 32.379 32.379 31.661 0.718 RESID 59 (K): H 7.876 7.876 7.421 0.455 RESID 60 (L): N 121.224 121.224 121.568 -0.344 RESID 60 (L): HA 4.234 4.234 4.074 0.160 RESID 60 (L): C 178.636 178.636 178.830 -0.194 RESID 60 (L): CA 58.157 58.157 57.817 0.340 RESID 60 (L): CB 41.634 41.634 41.352 0.282 RESID 60 (L): H 7.893 7.893 7.640 0.253 RESID 61 (E): N 118.660 118.660 117.975 0.685 RESID 61 (E): HA 3.799 3.799 4.071 -0.272 RESID 61 (E): C 179.094 179.094 178.776 0.318 RESID 61 (E): CA 60.272 60.272 58.986 1.286 RESID 61 (E): CB 30.003 30.003 28.603 1.400 RESID 61 (E): H 8.644 8.644 7.846 0.798 RESID 62 (E): N 117.555 117.555 119.478 -1.923 RESID 62 (E): HA 3.996 3.996 4.036 -0.040 RESID 62 (E): C 178.940 178.940 179.157 -0.217 RESID 62 (E): CA 59.168 59.168 59.137 0.031 RESID 62 (E): CB 29.547 29.547 29.040 0.507 RESID 62 (E): H 7.995 7.995 7.603 0.392 RESID 63 (E): N 119.097 119.097 118.397 0.700 RESID 63 (E): HA 4.029 4.029 4.154 -0.125 RESID 63 (E): C 179.890 179.890 178.974 0.916 RESID 63 (E): CA 59.341 59.341 58.881 0.460 RESID 63 (E): CB 29.667 29.667 29.209 0.458 RESID 63 (E): H 7.983 7.983 7.723 0.260 RESID 64 (I): N 118.247 118.247 119.264 -1.017 RESID 64 (I): HA 3.720 3.720 3.817 -0.097 RESID 64 (I): C 177.858 177.858 178.108 -0.250 RESID 64 (I): CA 64.496 64.496 64.402 0.094 RESID 64 (I): CB 37.981 37.981 37.508 0.473 RESID 64 (I): H 8.261 8.261 7.237 1.024 RESID 65 (K): N 118.693 118.693 118.318 0.375 RESID 65 (K): HA 4.098 4.098 4.152 -0.054 RESID 65 (K): C 177.244 177.244 177.904 -0.660 RESID 65 (K): CA 58.653 58.653 58.730 -0.076 RESID 65 (K): CB 32.705 32.705 32.488 0.217 RESID 65 (K): H 7.661 7.661 7.552 0.109 RESID 66 (K): N 116.933 116.933 117.695 -0.762 RESID 66 (K): HA 4.338 4.338 4.136 0.202 RESID 66 (K): C 176.011 176.011 177.228 -1.217 RESID 66 (K): CA 56.459 56.459 58.071 -1.612 RESID 66 (K): CB 33.131 33.131 32.942 0.189 RESID 66 (K): H 7.261 7.261 7.604 -0.343 N HA C CA CB H RESID 3 (R): 4.908 0.115 0.439 -0.408 1.173 0.556 RESID 4 (V): -0.850 -0.050 -0.701 -0.151 0.300 0.720 RESID 5 (K): 1.961 0.195 0.063 -0.015 0.091 -0.713 RESID 6 (A): -1.733 0.111 1.126 -0.179 0.197 0.208 RESID 7 (L): 1.123 0.084 -0.178 -0.199 1.058 0.105 RESID 8 (E): 1.546 -0.210 1.111 0.682 0.679 0.528 RESID 9 (E): -0.748 -0.010 0.641 -0.017 0.143 0.489 RESID 10 (K): 1.954 0.025 0.262 0.221 0.253 0.367 RESID 11 (V): -1.526 -0.041 0.495 0.883 -0.044 0.751 RESID 12 (K): 3.880 0.212 0.690 0.233 0.008 0.727 RESID 13 (A): -0.546 0.214 0.791 -0.321 -0.309 0.386 RESID 14 (L): -0.268 0.147 -0.236 -0.619 0.872 0.353 RESID 15 (E): 1.736 -0.073 -0.406 1.030 0.829 0.531 RESID 16 (E): -1.295 -0.061 0.289 -0.073 -0.046 0.225 RESID 17 (K): -0.176 0.027 0.375 -0.268 0.565 0.162 RESID 18 (V): -1.370 -0.203 -0.057 0.723 0.265 0.629 RESID 19 (K): -1.696 -0.068 -0.016 -0.148 0.739 0.377 RESID 20 (A): -1.082 0.019 -0.047 -0.262 0.372 -0.189 RESID 21 (L): 0.934 0.193 0.544 -0.412 0.700 -0.150 RESID 22 (G): 2.391 ----- 0.282 0.389 ----- 0.663 RESID 23 (G): 1.074 ----- 0.834 -0.217 ----- 0.308 RESID 24 (G): -2.095 ----- -0.021 -1.824 ----- -1.114 RESID 25 (G): -0.289 ----- 1.707 1.962 ----- 0.727 RESID 26 (R): 1.804 -0.103 -0.237 0.401 -0.598 0.310 RESID 27 (I): -1.726 -0.026 -0.290 -0.917 -0.392 -0.291 RESID 28 (E): 1.067 -0.007 0.153 -0.555 -0.073 -0.846 RESID 29 (E): -0.841 0.004 0.134 0.642 -0.162 0.070 RESID 30 (L): 1.107 0.078 0.429 -0.187 -0.448 0.149 RESID 31 (K): 1.105 -0.179 0.152 1.349 0.566 0.784 RESID 32 (K): -0.537 0.126 0.401 -0.099 -0.026 0.274 RESID 33 (K): 1.283 0.121 0.221 -0.298 -0.599 0.505 RESID 34 (Y): 0.640 -0.024 -1.556 -0.765 -0.416 1.021 RESID 35 (E): 1.562 -0.176 1.256 -0.614 0.078 0.201 RESID 36 (E): 0.218 -0.057 0.322 0.207 0.070 0.355 RESID 37 (L): 1.308 0.031 -0.913 -0.031 0.418 0.764 RESID 38 (K): 0.394 -0.310 -0.049 0.366 -0.112 0.696 RESID 39 (K): 0.578 0.043 -0.387 -0.861 0.032 -0.371 RESID 40 (K): -1.167 -0.004 0.710 -0.167 0.114 0.559 RESID 41 (I): -0.339 -0.032 1.107 -0.126 0.102 0.734 RESID 42 (E): 2.818 0.060 1.014 0.093 -0.590 0.151 RESID 43 (E): -0.103 0.117 -0.193 -0.202 0.054 0.217 RESID 44 (L): -0.741 0.142 1.071 1.213 1.802 0.064 RESID 45 (G): -2.572 ----- 0.916 -0.003 ----- 0.097 RESID 46 (G): -0.606 ----- 1.038 1.076 ----- 0.231 RESID 47 (G): 1.026 ----- 0.760 0.284 ----- -0.027 RESID 48 (G): -2.697 ----- -0.169 -0.801 ----- 0.019 RESID 49 (E): 0.137 -0.158 -0.528 0.823 -0.312 0.054 RESID 50 (V): 0.809 0.093 -0.315 -0.607 0.476 0.128 RESID 51 (K): 3.688 0.117 -0.001 0.097 0.481 -0.211 RESID 52 (K): -1.871 0.094 0.624 -0.194 0.068 0.290 RESID 53 (V): 0.357 -0.012 0.234 -0.399 0.229 -0.122 RESID 54 (E): 1.285 -0.106 0.685 0.545 0.734 0.911 RESID 55 (E): -0.959 0.063 0.410 0.008 -0.427 0.264 RESID 56 (E): 1.244 0.096 0.825 0.731 0.847 0.296 RESID 57 (V): 0.432 -0.035 -0.271 2.077 0.187 1.157 RESID 58 (K): 2.161 0.267 0.421 0.019 0.196 0.307 RESID 59 (K): 0.595 0.008 0.995 0.343 0.718 0.455 RESID 60 (L): -0.344 0.160 -0.194 0.340 0.282 0.253 RESID 61 (E): 0.685 -0.272 0.318 1.286 1.400 0.798 RESID 62 (E): -1.923 -0.040 -0.217 0.031 0.507 0.392 RESID 63 (E): 0.700 -0.125 0.916 0.460 0.458 0.260 RESID 64 (I): -1.017 -0.097 -0.250 0.094 0.473 1.024 RESID 65 (K): 0.375 -0.054 -0.660 -0.076 0.217 0.109 RESID 66 (K): -0.762 0.202 -1.217 -1.612 0.189 -0.343 DATA CS_STAT_INFO N RMS: 1.566 ppm Count: 64 Average Difference: -0.266 +/- 1.555 ppm DATA CS_STAT_INFO HA RMS: 0.150 ppm Count: 73 Average Difference: -0.024 +/- 0.149 ppm DATA CS_STAT_INFO C RMS: 0.662 ppm Count: 64 Average Difference: -0.245 +/- 0.620 ppm DATA CS_STAT_INFO CA RMS: 0.812 ppm Count: 65 Average Difference: -0.025 +/- 0.818 ppm DATA CS_STAT_INFO CB RMS: 0.554 ppm Count: 56 Average Difference: -0.257 +/- 0.495 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 64 Average Difference: -0.287 +/- 0.429 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.560 4.560 4.502 0.058 RESID 2 (S): CA 58.366 58.366 59.734 -1.368 RESID 3 (R): N 125.213 125.213 120.802 4.411 RESID 3 (R): HA 4.266 4.266 4.402 -0.136 RESID 3 (R): C 178.381 178.381 177.910 0.471 RESID 3 (R): CA 58.396 58.396 57.527 0.869 RESID 3 (R): CB 30.655 30.655 29.608 1.048 RESID 3 (R): H 8.874 8.874 8.351 0.523 RESID 4 (V): N 119.320 119.320 120.926 -1.606 RESID 4 (V): HA 3.798 3.798 3.795 0.003 RESID 4 (V): C 177.004 177.004 177.673 -0.669 RESID 4 (V): CA 65.515 65.515 65.452 0.063 RESID 4 (V): CB 31.803 31.803 31.378 0.425 RESID 4 (V): H 8.112 8.112 8.219 -0.107 RESID 5 (K): N 122.279 122.279 120.861 1.418 RESID 5 (K): HA 4.162 4.162 4.071 0.091 RESID 5 (K): C 178.547 178.547 178.001 0.546 RESID 5 (K): CA 58.758 58.758 58.967 -0.209 RESID 5 (K): CB 32.010 32.010 31.823 0.187 RESID 5 (K): H 7.847 7.847 8.320 -0.473 RESID 6 (A): N 120.295 120.295 121.101 -0.806 RESID 6 (A): HA 4.211 4.211 4.126 0.085 RESID 6 (A): C 180.834 180.834 179.769 1.065 RESID 6 (A): CA 54.903 54.903 54.799 0.104 RESID 6 (A): CB 18.132 18.132 17.900 0.232 RESID 6 (A): H 7.975 7.975 7.868 0.107 RESID 7 (L): N 119.570 119.570 118.282 1.288 RESID 7 (L): HA 4.172 4.172 4.052 0.120 RESID 7 (L): C 178.431 178.431 178.646 -0.215 RESID 7 (L): CA 57.679 57.679 57.824 -0.145 RESID 7 (L): CB 42.035 42.035 41.160 0.875 RESID 7 (L): H 7.650 7.650 7.671 -0.021 RESID 8 (E): N 119.934 119.934 118.387 1.547 RESID 8 (E): HA 3.859 3.859 4.061 -0.202 RESID 8 (E): C 179.534 179.534 178.620 0.914 RESID 8 (E): CA 60.037 60.037 59.366 0.671 RESID 8 (E): CB 29.467 29.467 28.766 0.701 RESID 8 (E): H 8.411 8.411 7.841 0.570 RESID 9 (E): N 118.234 118.234 119.213 -0.979 RESID 9 (E): HA 4.060 4.060 4.087 -0.027 RESID 9 (E): C 179.596 179.596 178.863 0.733 RESID 9 (E): CA 59.330 59.330 59.320 0.010 RESID 9 (E): CB 29.418 29.418 29.433 -0.015 RESID 9 (E): H 8.206 8.206 7.722 0.484 RESID 10 (K): N 121.042 121.042 118.896 2.146 RESID 10 (K): HA 4.183 4.183 4.149 0.034 RESID 10 (K): C 179.380 179.380 179.150 0.230 RESID 10 (K): CA 59.325 59.325 59.197 0.128 RESID 10 (K): CB 32.409 32.409 32.133 0.276 RESID 10 (K): H 7.931 7.931 7.550 0.381 RESID 11 (V): N 118.662 118.662 120.038 -1.376 RESID 11 (V): HA 3.814 3.814 3.902 -0.088 RESID 11 (V): C 178.845 178.845 178.211 0.634 RESID 11 (V): CA 66.988 66.988 65.416 1.572 RESID 11 (V): CB 31.654 31.654 31.083 0.571 RESID 11 (V): H 8.371 8.371 7.619 0.752 RESID 12 (K): N 123.188 123.188 119.614 3.574 RESID 12 (K): HA 4.226 4.226 3.808 0.418 RESID 12 (K): C 179.098 179.098 178.500 0.598 RESID 12 (K): CA 59.483 59.483 59.810 -0.327 RESID 12 (K): CB 32.206 32.206 32.258 -0.052 RESID 12 (K): H 8.276 8.276 7.569 0.707 RESID 13 (A): N 121.169 121.169 121.622 -0.453 RESID 13 (A): HA 4.258 4.258 4.026 0.232 RESID 13 (A): C 180.169 180.169 179.481 0.688 RESID 13 (A): CA 54.636 54.636 54.886 -0.249 RESID 13 (A): CB 18.107 18.107 18.426 -0.319 RESID 13 (A): H 7.829 7.829 7.405 0.424 RESID 14 (L): N 118.104 118.104 118.143 -0.039 RESID 14 (L): HA 4.156 4.156 3.995 0.161 RESID 14 (L): C 177.614 177.614 177.876 -0.262 RESID 14 (L): CA 56.605 56.605 57.144 -0.539 RESID 14 (L): CB 42.795 42.795 41.959 0.836 RESID 14 (L): H 7.781 7.781 7.528 0.253 RESID 15 (E): N 120.632 120.632 119.004 1.628 RESID 15 (E): HA 3.367 3.367 3.343 0.024 RESID 15 (E): C 178.243 178.243 178.655 -0.412 RESID 15 (E): CA 60.586 60.586 59.628 0.958 RESID 15 (E): CB 29.829 29.829 28.948 0.881 RESID 15 (E): H 7.873 7.873 7.297 0.576 RESID 16 (E): N 115.775 115.775 117.185 -1.410 RESID 16 (E): HA 3.959 3.959 3.989 -0.030 RESID 16 (E): C 179.006 179.006 178.716 0.290 RESID 16 (E): CA 59.092 59.092 58.978 0.114 RESID 16 (E): CB 29.353 29.353 29.599 -0.246 RESID 16 (E): H 7.926 7.926 7.699 0.227 RESID 17 (K): N 118.801 118.801 119.269 -0.468 RESID 17 (K): HA 4.094 4.094 4.082 0.012 RESID 17 (K): C 178.853 178.853 178.882 -0.029 RESID 17 (K): CA 58.471 58.471 58.971 -0.500 RESID 17 (K): CB 32.362 32.362 31.903 0.459 RESID 17 (K): H 7.518 7.518 7.495 0.024 RESID 18 (V): N 118.034 118.034 119.807 -1.773 RESID 18 (V): HA 3.512 3.512 3.695 -0.183 RESID 18 (V): C 178.362 178.362 177.834 0.528 RESID 18 (V): CA 66.019 66.019 65.697 0.322 RESID 18 (V): CB 31.649 31.649 31.220 0.429 RESID 18 (V): H 8.048 8.048 7.459 0.589 RESID 19 (K): N 118.427 118.427 117.705 0.722 RESID 19 (K): HA 4.010 4.010 4.124 -0.114 RESID 19 (K): C 177.706 177.706 178.099 -0.393 RESID 19 (K): CA 58.985 58.985 58.639 0.346 RESID 19 (K): CB 32.424 32.424 31.810 0.614 RESID 19 (K): H 8.008 8.008 7.446 0.562 RESID 20 (A): N 119.177 119.177 121.105 -1.928 RESID 20 (A): HA 4.316 4.316 4.348 -0.032 RESID 20 (A): C 178.269 178.269 178.418 -0.149 RESID 20 (A): CA 52.631 52.631 52.903 -0.272 RESID 20 (A): CB 19.133 19.133 19.036 0.097 RESID 20 (A): H 7.259 7.259 7.484 -0.225 RESID 21 (L): N 118.596 118.596 116.355 2.241 RESID 21 (L): HA 4.261 4.261 4.220 0.041 RESID 21 (L): C 177.732 177.732 177.449 0.283 RESID 21 (L): CA 55.657 55.657 56.219 -0.562 RESID 21 (L): CB 43.133 43.133 42.450 0.683 RESID 21 (L): H 7.373 7.373 7.303 0.070 RESID 22 (G): N 107.926 107.926 105.043 2.883 RESID 22 (G): C 173.362 173.362 172.519 0.843 RESID 22 (G): CA 45.197 45.197 45.117 0.080 RESID 22 (G): H 8.144 8.144 7.485 0.659 RESID 23 (G): N 108.242 108.242 105.746 2.496 RESID 23 (G): C 174.110 174.110 172.772 1.338 RESID 23 (G): CA 44.684 44.684 45.182 -0.498 RESID 23 (G): H 8.157 8.157 7.955 0.202 RESID 24 (G): N 106.969 106.969 110.026 -3.057 RESID 24 (G): C 175.172 175.172 174.485 0.687 RESID 24 (G): CA 44.439 44.439 45.106 -0.667 RESID 24 (G): H 8.466 8.466 7.939 0.527 RESID 25 (G): N 108.946 108.946 113.656 -4.710 RESID 25 (G): C 176.321 176.321 174.943 1.378 RESID 25 (G): CA 47.099 47.099 46.106 0.993 RESID 25 (G): H 8.618 8.618 8.250 0.368 RESID 26 (R): N 123.559 123.559 123.624 -0.065 RESID 26 (R): HA 4.279 4.279 4.217 0.062 RESID 26 (R): C 178.076 178.076 178.297 -0.221 RESID 26 (R): CA 57.915 57.915 59.129 -1.214 RESID 26 (R): CB 29.910 29.910 30.332 -0.422 RESID 26 (R): H 8.789 8.789 7.993 0.796 RESID 27 (I): N 118.726 118.726 117.324 1.402 RESID 27 (I): HA 3.786 3.786 3.892 -0.106 RESID 27 (I): C 177.639 177.639 178.360 -0.721 RESID 27 (I): CA 63.624 63.624 63.849 -0.225 RESID 27 (I): CB 36.955 36.955 36.571 0.384 RESID 27 (I): H 7.762 7.762 7.909 -0.147 RESID 28 (E): N 119.843 119.843 120.820 -0.977 RESID 28 (E): HA 4.013 4.013 4.063 -0.050 RESID 28 (E): C 179.447 179.447 178.613 0.834 RESID 28 (E): CA 59.583 59.583 58.943 0.640 RESID 28 (E): CB 29.060 29.060 28.994 0.066 RESID 28 (E): H 7.867 7.867 8.706 -0.839 RESID 29 (E): N 118.447 118.447 120.216 -1.769 RESID 29 (E): HA 4.087 4.087 4.043 0.044 RESID 29 (E): C 179.310 179.310 178.627 0.683 RESID 29 (E): CA 59.280 59.280 58.711 0.569 RESID 29 (E): CB 29.336 29.336 28.854 0.482 RESID 29 (E): H 7.755 7.755 8.471 -0.716 RESID 30 (L): N 121.135 121.135 120.733 0.402 RESID 30 (L): HA 4.096 4.096 4.005 0.091 RESID 30 (L): C 178.928 178.928 178.682 0.246 RESID 30 (L): CA 58.105 58.105 58.277 -0.172 RESID 30 (L): CB 41.680 41.680 42.093 -0.413 RESID 30 (L): H 7.785 7.785 7.610 0.175 RESID 31 (K): N 119.130 119.130 117.684 1.446 RESID 31 (K): HA 3.870 3.870 4.096 -0.226 RESID 31 (K): C 179.104 179.104 178.910 0.194 RESID 31 (K): CA 60.716 60.716 59.440 1.276 RESID 31 (K): CB 32.256 32.256 31.864 0.392 RESID 31 (K): H 8.413 8.413 7.523 0.890 RESID 32 (K): N 119.200 119.200 119.635 -0.435 RESID 32 (K): HA 4.102 4.102 4.034 0.068 RESID 32 (K): C 179.420 179.420 179.071 0.349 RESID 32 (K): CA 59.457 59.457 59.036 0.421 RESID 32 (K): CB 32.266 32.266 31.949 0.317 RESID 32 (K): H 7.826 7.826 7.658 0.168 RESID 33 (K): N 120.322 120.322 119.570 0.752 RESID 33 (K): HA 4.163 4.163 4.048 0.115 RESID 33 (K): C 179.174 179.174 178.962 0.212 RESID 33 (K): CA 58.748 58.748 59.052 -0.304 RESID 33 (K): CB 31.739 31.739 32.252 -0.513 RESID 33 (K): H 8.003 8.003 7.494 0.509 RESID 34 (Y): N 120.223 120.223 119.519 0.704 RESID 34 (Y): HA 4.056 4.056 4.108 -0.052 RESID 34 (Y): C 176.356 176.356 178.030 -1.674 RESID 34 (Y): CA 61.055 61.055 61.586 -0.531 RESID 34 (Y): CB 38.027 38.027 38.328 -0.301 RESID 34 (Y): H 8.614 8.614 7.580 1.034 RESID 35 (E): N 118.813 118.813 117.490 1.323 RESID 35 (E): HA 3.725 3.725 3.953 -0.228 RESID 35 (E): C 179.787 179.787 178.864 0.923 RESID 35 (E): CA 59.439 59.439 59.979 -0.540 RESID 35 (E): CB 29.128 29.128 29.080 0.048 RESID 35 (E): H 8.103 8.103 7.841 0.262 RESID 36 (E): N 119.670 119.670 119.789 -0.119 RESID 36 (E): HA 4.014 4.014 4.097 -0.083 RESID 36 (E): C 179.295 179.295 179.037 0.258 RESID 36 (E): CA 59.263 59.263 59.344 -0.081 RESID 36 (E): CB 29.569 29.569 29.332 0.237 RESID 36 (E): H 8.028 8.028 7.660 0.368 RESID 37 (L): N 121.416 121.416 118.157 3.259 RESID 37 (L): HA 4.019 4.019 3.967 0.052 RESID 37 (L): C 178.277 178.277 179.048 -0.771 RESID 37 (L): CA 57.840 57.840 57.653 0.187 RESID 37 (L): CB 41.629 41.629 41.679 -0.050 RESID 37 (L): H 8.176 8.176 7.354 0.822 RESID 38 (K): N 118.998 118.998 118.396 0.602 RESID 38 (K): HA 3.660 3.660 3.992 -0.332 RESID 38 (K): C 178.923 178.923 178.771 0.152 RESID 38 (K): CA 60.400 60.400 59.760 0.640 RESID 38 (K): CB 32.062 32.062 32.355 -0.293 RESID 38 (K): H 8.260 8.260 7.522 0.738 RESID 39 (K): N 118.070 118.070 118.508 -0.438 RESID 39 (K): HA 4.080 4.080 3.979 0.101 RESID 39 (K): C 178.687 178.687 178.867 -0.180 RESID 39 (K): CA 58.936 58.936 59.204 -0.268 RESID 39 (K): CB 32.149 32.149 31.937 0.212 RESID 39 (K): H 7.380 7.380 7.630 -0.250 RESID 40 (K): N 118.894 118.894 119.249 -0.355 RESID 40 (K): HA 4.059 4.059 4.066 -0.007 RESID 40 (K): C 179.758 179.758 179.072 0.686 RESID 40 (K): CA 59.062 59.062 59.158 -0.096 RESID 40 (K): CB 32.388 32.388 32.375 0.013 RESID 40 (K): H 7.919 7.919 7.498 0.421 RESID 41 (I): N 118.270 118.270 118.765 -0.495 RESID 41 (I): HA 3.697 3.697 3.780 -0.083 RESID 41 (I): C 178.211 178.211 176.921 1.290 RESID 41 (I): CA 64.714 64.714 64.246 0.468 RESID 41 (I): CB 37.839 37.839 37.763 0.076 RESID 41 (I): H 8.199 8.199 7.467 0.732 RESID 42 (E): N 120.117 120.117 117.795 2.322 RESID 42 (E): HA 4.091 4.091 4.030 0.061 RESID 42 (E): C 178.736 178.736 177.608 1.128 RESID 42 (E): CA 58.880 58.880 58.814 0.066 RESID 42 (E): CB 29.391 29.391 29.872 -0.481 RESID 42 (E): H 7.738 7.738 7.512 0.226 RESID 43 (E): N 117.194 117.194 116.619 0.575 RESID 43 (E): HA 4.299 4.299 4.209 0.090 RESID 43 (E): C 177.658 177.658 177.211 0.447 RESID 43 (E): CA 56.793 56.793 57.072 -0.279 RESID 43 (E): CB 29.933 29.933 30.463 -0.530 RESID 43 (E): H 7.698 7.698 7.459 0.239 RESID 44 (L): N 120.812 120.812 121.062 -0.250 RESID 44 (L): HA 4.239 4.239 4.110 0.129 RESID 44 (L): C 178.682 178.682 177.315 1.367 RESID 44 (L): CA 56.496 56.496 55.647 0.849 RESID 44 (L): CB 42.647 42.647 42.063 0.584 RESID 44 (L): H 7.593 7.593 7.391 0.202 RESID 45 (G): N 108.681 108.681 111.146 -2.465 RESID 45 (G): C 174.957 174.957 173.754 1.203 RESID 45 (G): CA 46.086 46.086 45.075 1.012 RESID 45 (G): H 8.234 8.234 8.386 -0.152 RESID 46 (G): N 108.057 108.057 107.593 0.464 RESID 46 (G): C 174.777 174.777 173.837 0.940 RESID 46 (G): CA 45.364 45.364 45.279 0.085 RESID 46 (G): H 8.182 8.182 7.889 0.293 RESID 47 (G): N 108.494 108.494 109.887 -1.393 RESID 47 (G): C 174.572 174.572 173.574 0.998 RESID 47 (G): CA 45.155 45.155 45.248 -0.093 RESID 47 (G): H 8.087 8.087 8.103 -0.016 RESID 48 (G): N 108.285 108.285 107.896 0.389 RESID 48 (G): C 174.495 174.495 174.475 0.020 RESID 48 (G): CA 45.454 45.454 45.072 0.382 RESID 48 (G): H 8.323 8.323 8.542 -0.219 RESID 49 (E): N 121.070 121.070 120.588 0.482 RESID 49 (E): HA 4.417 4.417 4.442 -0.025 RESID 49 (E): C 177.226 177.226 178.291 -1.065 RESID 49 (E): CA 56.571 56.571 57.015 -0.444 RESID 49 (E): CB 29.666 29.666 29.869 -0.203 RESID 49 (E): H 8.483 8.483 8.192 0.291 RESID 50 (V): N 121.794 121.794 118.390 3.404 RESID 50 (V): HA 3.781 3.781 3.728 0.053 RESID 50 (V): C 176.860 176.860 177.368 -0.508 RESID 50 (V): CA 65.080 65.080 65.708 -0.628 RESID 50 (V): CB 32.253 32.253 31.101 1.152 RESID 50 (V): H 8.068 8.068 8.054 0.014 RESID 51 (K): N 120.593 120.593 119.578 1.015 RESID 51 (K): HA 4.207 4.207 4.315 -0.108 RESID 51 (K): C 178.667 178.667 178.712 -0.045 RESID 51 (K): CA 59.335 59.335 59.255 0.080 RESID 51 (K): CB 32.258 32.258 31.499 0.759 RESID 51 (K): H 8.253 8.253 8.443 -0.190 RESID 52 (K): N 117.572 117.572 118.859 -1.287 RESID 52 (K): HA 4.168 4.168 4.122 0.046 RESID 52 (K): C 179.248 179.248 178.352 0.896 RESID 52 (K): CA 59.014 59.014 58.617 0.397 RESID 52 (K): CB 32.180 32.180 32.027 0.153 RESID 52 (K): H 7.629 7.629 7.951 -0.322 RESID 53 (V): N 119.059 119.059 118.999 0.060 RESID 53 (V): HA 3.792 3.792 3.772 0.020 RESID 53 (V): C 177.987 177.987 177.952 0.035 RESID 53 (V): CA 66.031 66.031 64.977 1.054 RESID 53 (V): CB 31.371 31.371 31.323 0.048 RESID 53 (V): H 7.638 7.638 7.310 0.328 RESID 54 (E): N 120.388 120.388 119.532 0.856 RESID 54 (E): HA 3.844 3.844 3.906 -0.062 RESID 54 (E): C 179.624 179.624 178.766 0.858 RESID 54 (E): CA 60.241 60.241 59.992 0.249 RESID 54 (E): CB 29.818 29.818 29.177 0.641 RESID 54 (E): H 8.603 8.603 7.603 1.000 RESID 55 (E): N 118.533 118.533 119.097 -0.564 RESID 55 (E): HA 4.089 4.089 4.063 0.026 RESID 55 (E): C 179.158 179.158 178.708 0.450 RESID 55 (E): CA 59.334 59.334 59.113 0.221 RESID 55 (E): CB 29.337 29.337 29.635 -0.298 RESID 55 (E): H 7.904 7.904 7.559 0.345 RESID 56 (E): N 120.258 120.258 119.501 0.757 RESID 56 (E): HA 4.100 4.100 4.021 0.079 RESID 56 (E): C 179.867 179.867 179.261 0.606 RESID 56 (E): CA 59.663 59.663 59.294 0.368 RESID 56 (E): CB 30.050 30.050 29.426 0.624 RESID 56 (E): H 7.902 7.902 7.525 0.377 RESID 57 (V): N 121.168 121.168 120.190 0.978 RESID 57 (V): HA 3.568 3.568 3.601 -0.033 RESID 57 (V): C 176.994 176.994 177.313 -0.319 RESID 57 (V): CA 66.896 66.896 64.566 2.330 RESID 57 (V): CB 31.527 31.527 31.409 0.118 RESID 57 (V): H 8.613 8.613 7.534 1.079 RESID 58 (K): N 120.234 120.234 119.205 1.029 RESID 58 (K): HA 4.202 4.202 3.944 0.258 RESID 58 (K): C 179.131 179.131 179.247 -0.116 RESID 58 (K): CA 59.587 59.587 59.380 0.207 RESID 58 (K): CB 32.291 32.291 31.922 0.369 RESID 58 (K): H 7.810 7.810 7.422 0.388 RESID 59 (K): N 118.301 118.301 118.516 -0.215 RESID 59 (K): HA 4.093 4.093 4.035 0.058 RESID 59 (K): C 179.281 179.281 178.542 0.739 RESID 59 (K): CA 59.428 59.428 59.174 0.254 RESID 59 (K): CB 32.379 32.379 32.114 0.266 RESID 59 (K): H 7.876 7.876 7.436 0.440 RESID 60 (L): N 121.224 121.224 120.104 1.120 RESID 60 (L): HA 4.234 4.234 3.983 0.251 RESID 60 (L): C 178.636 178.636 178.794 -0.158 RESID 60 (L): CA 58.157 58.157 57.839 0.318 RESID 60 (L): CB 41.634 41.634 41.290 0.344 RESID 60 (L): H 7.893 7.893 7.546 0.347 RESID 61 (E): N 118.660 118.660 117.865 0.795 RESID 61 (E): HA 3.799 3.799 4.072 -0.273 RESID 61 (E): C 179.094 179.094 178.790 0.304 RESID 61 (E): CA 60.272 60.272 58.912 1.360 RESID 61 (E): CB 30.003 30.003 28.561 1.442 RESID 61 (E): H 8.644 8.644 7.802 0.842 RESID 62 (E): N 117.555 117.555 119.734 -2.179 RESID 62 (E): HA 3.996 3.996 4.030 -0.034 RESID 62 (E): C 178.940 178.940 179.090 -0.150 RESID 62 (E): CA 59.168 59.168 59.172 -0.004 RESID 62 (E): CB 29.547 29.547 29.155 0.392 RESID 62 (E): H 7.995 7.995 7.553 0.442 RESID 63 (E): N 119.097 119.097 118.407 0.690 RESID 63 (E): HA 4.029 4.029 4.132 -0.103 RESID 63 (E): C 179.890 179.890 179.077 0.813 RESID 63 (E): CA 59.341 59.341 58.954 0.387 RESID 63 (E): CB 29.667 29.667 29.123 0.543 RESID 63 (E): H 7.983 7.983 7.725 0.258 RESID 64 (I): N 118.247 118.247 117.910 0.337 RESID 64 (I): HA 3.720 3.720 3.892 -0.172 RESID 64 (I): C 177.858 177.858 177.226 0.632 RESID 64 (I): CA 64.496 64.496 64.019 0.477 RESID 64 (I): CB 37.981 37.981 37.459 0.522 RESID 64 (I): H 8.261 8.261 7.239 1.022 RESID 65 (K): N 118.693 118.693 118.086 0.607 RESID 65 (K): HA 4.098 4.098 4.197 -0.099 RESID 65 (K): C 177.244 177.244 177.738 -0.494 RESID 65 (K): CA 58.653 58.653 57.802 0.851 RESID 65 (K): CB 32.705 32.705 32.200 0.505 RESID 65 (K): H 7.661 7.661 7.501 0.160 RESID 66 (K): N 116.933 116.933 117.287 -0.354 RESID 66 (K): HA 4.338 4.338 4.074 0.264 RESID 66 (K): C 176.011 176.011 177.521 -1.510 RESID 66 (K): CA 56.459 56.459 58.125 -1.666 RESID 66 (K): CB 33.131 33.131 32.913 0.218 RESID 66 (K): H 7.261 7.261 7.568 -0.307 N HA C CA CB H RESID 3 (R): 4.411 -0.136 0.471 0.869 1.048 0.523 RESID 4 (V): -1.606 0.003 -0.669 0.063 0.425 -0.107 RESID 5 (K): 1.418 0.091 0.546 -0.209 0.187 -0.473 RESID 6 (A): -0.806 0.085 1.065 0.104 0.232 0.107 RESID 7 (L): 1.288 0.120 -0.215 -0.145 0.875 -0.021 RESID 8 (E): 1.547 -0.202 0.914 0.671 0.701 0.570 RESID 9 (E): -0.979 -0.027 0.733 0.010 -0.015 0.484 RESID 10 (K): 2.146 0.034 0.230 0.128 0.276 0.381 RESID 11 (V): -1.376 -0.088 0.634 1.572 0.571 0.752 RESID 12 (K): 3.574 0.418 0.598 -0.327 -0.052 0.707 RESID 13 (A): -0.453 0.232 0.688 -0.249 -0.319 0.424 RESID 14 (L): -0.039 0.161 -0.262 -0.539 0.836 0.253 RESID 15 (E): 1.628 0.024 -0.412 0.958 0.881 0.576 RESID 16 (E): -1.410 -0.030 0.290 0.114 -0.246 0.227 RESID 17 (K): -0.468 0.012 -0.029 -0.500 0.459 0.024 RESID 18 (V): -1.773 -0.183 0.528 0.322 0.429 0.589 RESID 19 (K): 0.722 -0.114 -0.393 0.346 0.614 0.562 RESID 20 (A): -1.928 -0.032 -0.149 -0.272 0.097 -0.225 RESID 21 (L): 2.241 0.041 0.283 -0.562 0.683 0.070 RESID 22 (G): 2.883 ----- 0.843 0.080 ----- 0.659 RESID 23 (G): 2.496 ----- 1.338 -0.498 ----- 0.202 RESID 24 (G): -3.057 ----- 0.687 -0.667 ----- 0.527 RESID 25 (G): -4.710 ----- 1.378 0.993 ----- 0.368 RESID 26 (R): -0.065 0.062 -0.221 -1.214 -0.422 0.796 RESID 27 (I): 1.402 -0.106 -0.721 -0.225 0.384 -0.147 RESID 28 (E): -0.977 -0.050 0.834 0.640 0.066 -0.839 RESID 29 (E): -1.769 0.044 0.683 0.569 0.482 -0.716 RESID 30 (L): 0.402 0.091 0.246 -0.172 -0.413 0.175 RESID 31 (K): 1.446 -0.226 0.194 1.276 0.392 0.890 RESID 32 (K): -0.435 0.068 0.349 0.421 0.317 0.168 RESID 33 (K): 0.752 0.115 0.212 -0.304 -0.513 0.509 RESID 34 (Y): 0.704 -0.052 -1.674 -0.531 -0.301 1.034 RESID 35 (E): 1.323 -0.228 0.923 -0.540 0.048 0.262 RESID 36 (E): -0.119 -0.083 0.258 -0.081 0.237 0.368 RESID 37 (L): 3.259 0.052 -0.771 0.187 -0.050 0.822 RESID 38 (K): 0.602 -0.332 0.152 0.640 -0.293 0.738 RESID 39 (K): -0.438 0.101 -0.180 -0.268 0.212 -0.250 RESID 40 (K): -0.355 -0.007 0.686 -0.096 0.013 0.421 RESID 41 (I): -0.495 -0.083 1.290 0.468 0.076 0.732 RESID 42 (E): 2.322 0.061 1.128 0.066 -0.481 0.226 RESID 43 (E): 0.575 0.090 0.447 -0.279 -0.530 0.239 RESID 44 (L): -0.250 0.129 1.367 0.849 0.584 0.202 RESID 45 (G): -2.465 ----- 1.203 1.012 ----- -0.152 RESID 46 (G): 0.464 ----- 0.940 0.085 ----- 0.293 RESID 47 (G): -1.393 ----- 0.998 -0.093 ----- -0.016 RESID 48 (G): 0.389 ----- 0.020 0.382 ----- -0.219 RESID 49 (E): 0.482 -0.025 -1.065 -0.444 -0.203 0.291 RESID 50 (V): 3.404 0.053 -0.508 -0.628 1.152 0.014 RESID 51 (K): 1.015 -0.108 -0.045 0.080 0.759 -0.190 RESID 52 (K): -1.287 0.046 0.896 0.397 0.153 -0.322 RESID 53 (V): 0.060 0.020 0.035 1.054 0.048 0.328 RESID 54 (E): 0.856 -0.062 0.858 0.249 0.641 1.000 RESID 55 (E): -0.564 0.026 0.450 0.221 -0.298 0.345 RESID 56 (E): 0.757 0.079 0.606 0.368 0.624 0.377 RESID 57 (V): 0.978 -0.033 -0.319 2.330 0.118 1.079 RESID 58 (K): 1.029 0.258 -0.116 0.207 0.369 0.388 RESID 59 (K): -0.215 0.058 0.739 0.254 0.266 0.440 RESID 60 (L): 1.120 0.251 -0.158 0.318 0.344 0.347 RESID 61 (E): 0.795 -0.273 0.304 1.360 1.442 0.842 RESID 62 (E): -2.179 -0.034 -0.150 -0.004 0.392 0.442 RESID 63 (E): 0.690 -0.103 0.813 0.387 0.543 0.258 RESID 64 (I): 0.337 -0.172 0.632 0.477 0.522 1.022 RESID 65 (K): 0.607 -0.099 -0.494 0.851 0.505 0.160 RESID 66 (K): -0.354 0.264 -1.510 -1.666 0.218 -0.307 DATA CS_STAT_INFO N RMS: 1.656 ppm Count: 64 Average Difference: -0.284 +/- 1.644 ppm DATA CS_STAT_INFO HA RMS: 0.164 ppm Count: 73 Average Difference: -0.023 +/- 0.163 ppm DATA CS_STAT_INFO C RMS: 0.725 ppm Count: 64 Average Difference: -0.288 +/- 0.670 ppm DATA CS_STAT_INFO CA RMS: 0.686 ppm Count: 65 Average Difference: -0.146 +/- 0.675 ppm DATA CS_STAT_INFO CB RMS: 0.511 ppm Count: 56 Average Difference: -0.269 +/- 0.438 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 64 Average Difference: -0.300 +/- 0.411 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.560 4.560 4.356 0.204 RESID 2 (S): CA 58.366 58.366 59.369 -1.003 RESID 3 (R): N 125.213 125.213 121.893 3.320 RESID 3 (R): HA 4.266 4.266 4.184 0.082 RESID 3 (R): C 178.381 178.381 178.068 0.313 RESID 3 (R): CA 58.396 58.396 58.548 -0.152 RESID 3 (R): CB 30.655 30.655 29.462 1.193 RESID 3 (R): H 8.874 8.874 8.516 0.358 RESID 4 (V): N 119.320 119.320 119.470 -0.150 RESID 4 (V): HA 3.798 3.798 3.825 -0.027 RESID 4 (V): C 177.004 177.004 177.498 -0.494 RESID 4 (V): CA 65.515 65.515 65.506 0.009 RESID 4 (V): CB 31.803 31.803 31.577 0.226 RESID 4 (V): H 8.112 8.112 7.600 0.512 RESID 5 (K): N 122.279 122.279 120.158 2.121 RESID 5 (K): HA 4.162 4.162 4.017 0.145 RESID 5 (K): C 178.547 178.547 178.319 0.228 RESID 5 (K): CA 58.758 58.758 58.713 0.045 RESID 5 (K): CB 32.010 32.010 31.821 0.189 RESID 5 (K): H 7.847 7.847 7.492 0.355 RESID 6 (A): N 120.295 120.295 122.199 -1.904 RESID 6 (A): HA 4.211 4.211 4.095 0.116 RESID 6 (A): C 180.834 180.834 179.711 1.123 RESID 6 (A): CA 54.903 54.903 55.086 -0.183 RESID 6 (A): CB 18.132 18.132 17.916 0.216 RESID 6 (A): H 7.975 7.975 7.679 0.296 RESID 7 (L): N 119.570 119.570 118.512 1.058 RESID 7 (L): HA 4.172 4.172 4.079 0.093 RESID 7 (L): C 178.431 178.431 178.533 -0.102 RESID 7 (L): CA 57.679 57.679 58.047 -0.368 RESID 7 (L): CB 42.035 42.035 41.036 0.999 RESID 7 (L): H 7.650 7.650 7.574 0.076 RESID 8 (E): N 119.934 119.934 118.392 1.542 RESID 8 (E): HA 3.859 3.859 4.051 -0.192 RESID 8 (E): C 179.534 179.534 178.531 1.003 RESID 8 (E): CA 60.037 60.037 59.383 0.654 RESID 8 (E): CB 29.467 29.467 28.711 0.756 RESID 8 (E): H 8.411 8.411 7.827 0.584 RESID 9 (E): N 118.234 118.234 118.987 -0.753 RESID 9 (E): HA 4.060 4.060 4.065 -0.005 RESID 9 (E): C 179.596 179.596 178.909 0.687 RESID 9 (E): CA 59.330 59.330 59.444 -0.113 RESID 9 (E): CB 29.418 29.418 29.392 0.026 RESID 9 (E): H 8.206 8.206 7.735 0.471 RESID 10 (K): N 121.042 121.042 119.036 2.006 RESID 10 (K): HA 4.183 4.183 4.145 0.038 RESID 10 (K): C 179.380 179.380 179.141 0.239 RESID 10 (K): CA 59.325 59.325 59.188 0.138 RESID 10 (K): CB 32.409 32.409 32.140 0.269 RESID 10 (K): H 7.931 7.931 7.540 0.391 RESID 11 (V): N 118.662 118.662 120.083 -1.421 RESID 11 (V): HA 3.814 3.814 3.875 -0.061 RESID 11 (V): C 178.845 178.845 178.122 0.723 RESID 11 (V): CA 66.988 66.988 65.401 1.587 RESID 11 (V): CB 31.654 31.654 31.090 0.564 RESID 11 (V): H 8.371 8.371 7.611 0.760 RESID 12 (K): N 123.188 123.188 120.065 3.123 RESID 12 (K): HA 4.226 4.226 3.935 0.291 RESID 12 (K): C 179.098 179.098 178.388 0.710 RESID 12 (K): CA 59.483 59.483 59.403 0.080 RESID 12 (K): CB 32.206 32.206 32.329 -0.123 RESID 12 (K): H 8.276 8.276 7.530 0.746 RESID 13 (A): N 121.169 121.169 122.147 -0.978 RESID 13 (A): HA 4.258 4.258 4.295 -0.037 RESID 13 (A): C 180.169 180.169 179.760 0.409 RESID 13 (A): CA 54.636 54.636 54.702 -0.066 RESID 13 (A): CB 18.107 18.107 18.432 -0.325 RESID 13 (A): H 7.829 7.829 7.432 0.397 RESID 14 (L): N 118.104 118.104 118.066 0.038 RESID 14 (L): HA 4.156 4.156 3.985 0.171 RESID 14 (L): C 177.614 177.614 178.017 -0.403 RESID 14 (L): CA 56.605 56.605 57.206 -0.601 RESID 14 (L): CB 42.795 42.795 41.986 0.809 RESID 14 (L): H 7.781 7.781 7.459 0.322 RESID 15 (E): N 120.632 120.632 119.021 1.611 RESID 15 (E): HA 3.367 3.367 3.382 -0.015 RESID 15 (E): C 178.243 178.243 178.630 -0.387 RESID 15 (E): CA 60.586 60.586 59.646 0.940 RESID 15 (E): CB 29.829 29.829 29.050 0.779 RESID 15 (E): H 7.873 7.873 7.324 0.549 RESID 16 (E): N 115.775 115.775 117.013 -1.238 RESID 16 (E): HA 3.959 3.959 3.975 -0.016 RESID 16 (E): C 179.006 179.006 178.670 0.336 RESID 16 (E): CA 59.092 59.092 58.803 0.289 RESID 16 (E): CB 29.353 29.353 29.471 -0.118 RESID 16 (E): H 7.926 7.926 7.749 0.177 RESID 17 (K): N 118.801 118.801 119.576 -0.775 RESID 17 (K): HA 4.094 4.094 4.091 0.003 RESID 17 (K): C 178.853 178.853 178.577 0.276 RESID 17 (K): CA 58.471 58.471 58.859 -0.388 RESID 17 (K): CB 32.362 32.362 31.892 0.470 RESID 17 (K): H 7.518 7.518 7.521 -0.003 RESID 18 (V): N 118.034 118.034 119.778 -1.744 RESID 18 (V): HA 3.512 3.512 3.703 -0.191 RESID 18 (V): C 178.362 178.362 177.941 0.421 RESID 18 (V): CA 66.019 66.019 65.878 0.141 RESID 18 (V): CB 31.649 31.649 31.703 -0.054 RESID 18 (V): H 8.048 8.048 7.432 0.616 RESID 19 (K): N 118.427 118.427 117.640 0.787 RESID 19 (K): HA 4.010 4.010 4.091 -0.081 RESID 19 (K): C 177.706 177.706 177.636 0.070 RESID 19 (K): CA 58.985 58.985 58.284 0.701 RESID 19 (K): CB 32.424 32.424 31.823 0.601 RESID 19 (K): H 8.008 8.008 7.449 0.559 RESID 20 (A): N 119.177 119.177 121.046 -1.869 RESID 20 (A): HA 4.316 4.316 4.249 0.067 RESID 20 (A): C 178.269 178.269 178.226 0.043 RESID 20 (A): CA 52.631 52.631 53.354 -0.723 RESID 20 (A): CB 19.133 19.133 18.966 0.167 RESID 20 (A): H 7.259 7.259 7.419 -0.160 RESID 21 (L): N 118.596 118.596 117.512 1.084 RESID 21 (L): HA 4.261 4.261 4.428 -0.167 RESID 21 (L): C 177.732 177.732 177.107 0.625 RESID 21 (L): CA 55.657 55.657 54.774 0.883 RESID 21 (L): CB 43.133 43.133 42.461 0.672 RESID 21 (L): H 7.373 7.373 7.374 -0.001 RESID 22 (G): N 107.926 107.926 108.280 -0.354 RESID 22 (G): C 173.362 173.362 175.000 -1.638 RESID 22 (G): CA 45.197 45.197 45.197 0.000 RESID 22 (G): H 8.144 8.144 8.437 -0.293 RESID 23 (G): N 108.242 108.242 108.704 -0.462 RESID 23 (G): C 174.110 174.110 174.419 -0.309 RESID 23 (G): CA 44.684 44.684 44.664 0.020 RESID 23 (G): H 8.157 8.157 7.929 0.228 RESID 24 (G): N 106.969 106.969 107.058 -0.089 RESID 24 (G): C 175.172 175.172 175.422 -0.250 RESID 24 (G): CA 44.439 44.439 44.419 0.020 RESID 24 (G): H 8.466 8.466 8.463 0.003 RESID 25 (G): N 108.946 108.946 110.854 -1.908 RESID 25 (G): C 176.321 176.321 175.268 1.053 RESID 25 (G): CA 47.099 47.099 45.706 1.393 RESID 25 (G): H 8.618 8.618 8.276 0.342 RESID 26 (R): N 123.559 123.559 122.796 0.763 RESID 26 (R): HA 4.279 4.279 4.207 0.072 RESID 26 (R): C 178.076 178.076 178.054 0.022 RESID 26 (R): CA 57.915 57.915 59.010 -1.095 RESID 26 (R): CB 29.910 29.910 30.357 -0.447 RESID 26 (R): H 8.789 8.789 8.109 0.680 RESID 27 (I): N 118.726 118.726 117.578 1.148 RESID 27 (I): HA 3.786 3.786 3.967 -0.181 RESID 27 (I): C 177.639 177.639 178.102 -0.463 RESID 27 (I): CA 63.624 63.624 62.942 0.682 RESID 27 (I): CB 36.955 36.955 36.269 0.686 RESID 27 (I): H 7.762 7.762 8.363 -0.601 RESID 28 (E): N 119.843 119.843 119.360 0.483 RESID 28 (E): HA 4.013 4.013 4.043 -0.030 RESID 28 (E): C 179.447 179.447 179.121 0.326 RESID 28 (E): CA 59.583 59.583 60.131 -0.548 RESID 28 (E): CB 29.060 29.060 29.121 -0.061 RESID 28 (E): H 7.867 7.867 8.553 -0.686 RESID 29 (E): N 118.447 118.447 119.140 -0.693 RESID 29 (E): HA 4.087 4.087 4.052 0.035 RESID 29 (E): C 179.310 179.310 179.025 0.285 RESID 29 (E): CA 59.280 59.280 58.787 0.493 RESID 29 (E): CB 29.336 29.336 29.154 0.182 RESID 29 (E): H 7.755 7.755 8.018 -0.263 RESID 30 (L): N 121.135 121.135 121.283 -0.148 RESID 30 (L): HA 4.096 4.096 3.992 0.104 RESID 30 (L): C 178.928 178.928 178.718 0.210 RESID 30 (L): CA 58.105 58.105 58.227 -0.122 RESID 30 (L): CB 41.680 41.680 42.110 -0.430 RESID 30 (L): H 7.785 7.785 7.599 0.186 RESID 31 (K): N 119.130 119.130 117.787 1.343 RESID 31 (K): HA 3.870 3.870 4.113 -0.243 RESID 31 (K): C 179.104 179.104 178.832 0.272 RESID 31 (K): CA 60.716 60.716 59.458 1.258 RESID 31 (K): CB 32.256 32.256 31.815 0.441 RESID 31 (K): H 8.413 8.413 7.596 0.817 RESID 32 (K): N 119.200 119.200 119.352 -0.152 RESID 32 (K): HA 4.102 4.102 4.004 0.098 RESID 32 (K): C 179.420 179.420 179.040 0.380 RESID 32 (K): CA 59.457 59.457 59.449 0.008 RESID 32 (K): CB 32.266 32.266 32.042 0.224 RESID 32 (K): H 7.826 7.826 7.496 0.330 RESID 33 (K): N 120.322 120.322 119.013 1.309 RESID 33 (K): HA 4.163 4.163 4.069 0.094 RESID 33 (K): C 179.174 179.174 178.755 0.419 RESID 33 (K): CA 58.748 58.748 58.998 -0.250 RESID 33 (K): CB 31.739 31.739 32.361 -0.622 RESID 33 (K): H 8.003 8.003 7.486 0.517 RESID 34 (Y): N 120.223 120.223 119.812 0.411 RESID 34 (Y): HA 4.056 4.056 4.109 -0.052 RESID 34 (Y): C 176.356 176.356 178.148 -1.792 RESID 34 (Y): CA 61.055 61.055 61.548 -0.493 RESID 34 (Y): CB 38.027 38.027 38.295 -0.268 RESID 34 (Y): H 8.614 8.614 7.597 1.017 RESID 35 (E): N 118.813 118.813 117.487 1.326 RESID 35 (E): HA 3.725 3.725 3.970 -0.245 RESID 35 (E): C 179.787 179.787 179.047 0.740 RESID 35 (E): CA 59.439 59.439 60.060 -0.621 RESID 35 (E): CB 29.128 29.128 29.073 0.055 RESID 35 (E): H 8.103 8.103 7.931 0.172 RESID 36 (E): N 119.670 119.670 119.576 0.094 RESID 36 (E): HA 4.014 4.014 4.091 -0.077 RESID 36 (E): C 179.295 179.295 179.078 0.217 RESID 36 (E): CA 59.263 59.263 59.415 -0.152 RESID 36 (E): CB 29.569 29.569 29.280 0.289 RESID 36 (E): H 8.028 8.028 7.657 0.371 RESID 37 (L): N 121.416 121.416 119.681 1.735 RESID 37 (L): HA 4.019 4.019 3.982 0.037 RESID 37 (L): C 178.277 178.277 178.777 -0.500 RESID 37 (L): CA 57.840 57.840 58.123 -0.283 RESID 37 (L): CB 41.629 41.629 41.394 0.235 RESID 37 (L): H 8.176 8.176 7.414 0.762 RESID 38 (K): N 118.998 118.998 118.852 0.146 RESID 38 (K): HA 3.660 3.660 3.953 -0.293 RESID 38 (K): C 178.923 178.923 179.162 -0.239 RESID 38 (K): CA 60.400 60.400 59.944 0.456 RESID 38 (K): CB 32.062 32.062 32.169 -0.107 RESID 38 (K): H 8.260 8.260 7.627 0.633 RESID 39 (K): N 118.070 118.070 118.444 -0.374 RESID 39 (K): HA 4.080 4.080 4.042 0.038 RESID 39 (K): C 178.687 178.687 178.856 -0.169 RESID 39 (K): CA 58.936 58.936 59.506 -0.570 RESID 39 (K): CB 32.149 32.149 32.224 -0.075 RESID 39 (K): H 7.380 7.380 7.562 -0.182 RESID 40 (K): N 118.894 118.894 120.024 -1.130 RESID 40 (K): HA 4.059 4.059 4.047 0.012 RESID 40 (K): C 179.758 179.758 179.003 0.755 RESID 40 (K): CA 59.062 59.062 59.201 -0.139 RESID 40 (K): CB 32.388 32.388 32.271 0.117 RESID 40 (K): H 7.919 7.919 7.368 0.551 RESID 41 (I): N 118.270 118.270 118.770 -0.500 RESID 41 (I): HA 3.697 3.697 3.745 -0.048 RESID 41 (I): C 178.211 178.211 178.600 -0.389 RESID 41 (I): CA 64.714 64.714 64.916 -0.202 RESID 41 (I): CB 37.839 37.839 37.738 0.101 RESID 41 (I): H 8.199 8.199 7.572 0.627 RESID 42 (E): N 120.117 120.117 118.558 1.559 RESID 42 (E): HA 4.091 4.091 4.109 -0.018 RESID 42 (E): C 178.736 178.736 177.460 1.276 RESID 42 (E): CA 58.880 58.880 58.950 -0.070 RESID 42 (E): CB 29.391 29.391 29.496 -0.105 RESID 42 (E): H 7.738 7.738 7.691 0.047 RESID 43 (E): N 117.194 117.194 116.747 0.447 RESID 43 (E): HA 4.299 4.299 4.309 -0.010 RESID 43 (E): C 177.658 177.658 176.765 0.893 RESID 43 (E): CA 56.793 56.793 56.273 0.520 RESID 43 (E): CB 29.933 29.933 30.481 -0.548 RESID 43 (E): H 7.698 7.698 7.666 0.032 RESID 44 (L): N 120.812 120.812 119.671 1.141 RESID 44 (L): HA 4.239 4.239 4.153 0.086 RESID 44 (L): C 178.682 178.682 178.501 0.181 RESID 44 (L): CA 56.496 56.496 55.280 1.216 RESID 44 (L): CB 42.647 42.647 42.536 0.111 RESID 44 (L): H 7.593 7.593 7.148 0.445 RESID 45 (G): N 108.681 108.681 110.629 -1.948 RESID 45 (G): C 174.957 174.957 174.569 0.388 RESID 45 (G): CA 46.086 46.086 45.719 0.367 RESID 45 (G): H 8.234 8.234 8.745 -0.511 RESID 46 (G): N 108.057 108.057 106.748 1.309 RESID 46 (G): C 174.777 174.777 173.213 1.564 RESID 46 (G): CA 45.364 45.364 44.969 0.395 RESID 46 (G): H 8.182 8.182 8.191 -0.009 RESID 47 (G): N 108.494 108.494 107.182 1.312 RESID 47 (G): C 174.572 174.572 174.912 -0.340 RESID 47 (G): CA 45.155 45.155 44.533 0.622 RESID 47 (G): H 8.087 8.087 7.664 0.423 RESID 48 (G): N 108.285 108.285 110.099 -1.814 RESID 48 (G): C 174.495 174.495 174.815 -0.320 RESID 48 (G): CA 45.454 45.454 45.974 -0.520 RESID 48 (G): H 8.323 8.323 8.566 -0.243 RESID 49 (E): N 121.070 121.070 121.395 -0.325 RESID 49 (E): HA 4.417 4.417 4.588 -0.171 RESID 49 (E): C 177.226 177.226 178.052 -0.826 RESID 49 (E): CA 56.571 56.571 56.910 -0.339 RESID 49 (E): CB 29.666 29.666 30.007 -0.341 RESID 49 (E): H 8.483 8.483 7.864 0.619 RESID 50 (V): N 121.794 121.794 118.113 3.681 RESID 50 (V): HA 3.781 3.781 3.714 0.067 RESID 50 (V): C 176.860 176.860 177.326 -0.466 RESID 50 (V): CA 65.080 65.080 65.026 0.054 RESID 50 (V): CB 32.253 32.253 31.279 0.974 RESID 50 (V): H 8.068 8.068 8.004 0.064 RESID 51 (K): N 120.593 120.593 119.149 1.444 RESID 51 (K): HA 4.207 4.207 4.118 0.089 RESID 51 (K): C 178.667 178.667 178.989 -0.322 RESID 51 (K): CA 59.335 59.335 59.413 -0.078 RESID 51 (K): CB 32.258 32.258 31.749 0.509 RESID 51 (K): H 8.253 8.253 8.378 -0.125 RESID 52 (K): N 117.572 117.572 120.128 -2.556 RESID 52 (K): HA 4.168 4.168 4.059 0.109 RESID 52 (K): C 179.248 179.248 178.880 0.368 RESID 52 (K): CA 59.014 59.014 59.359 -0.345 RESID 52 (K): CB 32.180 32.180 32.390 -0.210 RESID 52 (K): H 7.629 7.629 7.450 0.179 RESID 53 (V): N 119.059 119.059 119.267 -0.208 RESID 53 (V): HA 3.792 3.792 3.891 -0.099 RESID 53 (V): C 177.987 177.987 178.022 -0.035 RESID 53 (V): CA 66.031 66.031 66.374 -0.343 RESID 53 (V): CB 31.371 31.371 31.910 -0.539 RESID 53 (V): H 7.638 7.638 7.593 0.045 RESID 54 (E): N 120.388 120.388 118.976 1.412 RESID 54 (E): HA 3.844 3.844 3.933 -0.089 RESID 54 (E): C 179.624 179.624 178.600 1.024 RESID 54 (E): CA 60.241 60.241 59.691 0.550 RESID 54 (E): CB 29.818 29.818 29.250 0.568 RESID 54 (E): H 8.603 8.603 7.659 0.944 RESID 55 (E): N 118.533 118.533 119.490 -0.957 RESID 55 (E): HA 4.089 4.089 4.044 0.045 RESID 55 (E): C 179.158 179.158 178.734 0.424 RESID 55 (E): CA 59.334 59.334 59.360 -0.026 RESID 55 (E): CB 29.337 29.337 29.787 -0.450 RESID 55 (E): H 7.904 7.904 7.624 0.280 RESID 56 (E): N 120.258 120.258 118.810 1.448 RESID 56 (E): HA 4.100 4.100 4.023 0.077 RESID 56 (E): C 179.867 179.867 179.013 0.854 RESID 56 (E): CA 59.663 59.663 58.847 0.816 RESID 56 (E): CB 30.050 30.050 29.062 0.988 RESID 56 (E): H 7.902 7.902 7.635 0.267 RESID 57 (V): N 121.168 121.168 120.455 0.713 RESID 57 (V): HA 3.568 3.568 3.533 0.035 RESID 57 (V): C 176.994 176.994 177.341 -0.347 RESID 57 (V): CA 66.896 66.896 65.462 1.434 RESID 57 (V): CB 31.527 31.527 31.594 -0.067 RESID 57 (V): H 8.613 8.613 7.464 1.149 RESID 58 (K): N 120.234 120.234 118.072 2.162 RESID 58 (K): HA 4.202 4.202 3.993 0.209 RESID 58 (K): C 179.131 179.131 178.877 0.254 RESID 58 (K): CA 59.587 59.587 59.051 0.536 RESID 58 (K): CB 32.291 32.291 31.908 0.383 RESID 58 (K): H 7.810 7.810 7.516 0.294 RESID 59 (K): N 118.301 118.301 118.730 -0.429 RESID 59 (K): HA 4.093 4.093 4.035 0.058 RESID 59 (K): C 179.281 179.281 178.385 0.896 RESID 59 (K): CA 59.428 59.428 59.101 0.327 RESID 59 (K): CB 32.379 32.379 32.082 0.297 RESID 59 (K): H 7.876 7.876 7.428 0.448 RESID 60 (L): N 121.224 121.224 120.427 0.797 RESID 60 (L): HA 4.234 4.234 3.988 0.246 RESID 60 (L): C 178.636 178.636 178.665 -0.029 RESID 60 (L): CA 58.157 58.157 57.778 0.379 RESID 60 (L): CB 41.634 41.634 41.250 0.384 RESID 60 (L): H 7.893 7.893 7.589 0.304 RESID 61 (E): N 118.660 118.660 117.954 0.706 RESID 61 (E): HA 3.799 3.799 4.057 -0.258 RESID 61 (E): C 179.094 179.094 178.786 0.308 RESID 61 (E): CA 60.272 60.272 59.133 1.139 RESID 61 (E): CB 30.003 30.003 28.755 1.248 RESID 61 (E): H 8.644 8.644 7.782 0.862 RESID 62 (E): N 117.555 117.555 119.781 -2.226 RESID 62 (E): HA 3.996 3.996 4.007 -0.011 RESID 62 (E): C 178.940 178.940 179.077 -0.137 RESID 62 (E): CA 59.168 59.168 59.380 -0.212 RESID 62 (E): CB 29.547 29.547 29.320 0.227 RESID 62 (E): H 7.995 7.995 7.530 0.465 RESID 63 (E): N 119.097 119.097 118.200 0.897 RESID 63 (E): HA 4.029 4.029 4.120 -0.091 RESID 63 (E): C 179.890 179.890 179.099 0.791 RESID 63 (E): CA 59.341 59.341 58.823 0.518 RESID 63 (E): CB 29.667 29.667 29.073 0.594 RESID 63 (E): H 7.983 7.983 7.713 0.270 RESID 64 (I): N 118.247 118.247 117.904 0.343 RESID 64 (I): HA 3.720 3.720 3.849 -0.129 RESID 64 (I): C 177.858 177.858 177.610 0.248 RESID 64 (I): CA 64.496 64.496 64.164 0.332 RESID 64 (I): CB 37.981 37.981 37.402 0.579 RESID 64 (I): H 8.261 8.261 7.262 0.999 RESID 65 (K): N 118.693 118.693 118.368 0.325 RESID 65 (K): HA 4.098 4.098 4.130 -0.032 RESID 65 (K): C 177.244 177.244 177.745 -0.501 RESID 65 (K): CA 58.653 58.653 58.623 0.030 RESID 65 (K): CB 32.705 32.705 32.370 0.335 RESID 65 (K): H 7.661 7.661 7.563 0.098 RESID 66 (K): N 116.933 116.933 116.931 0.002 RESID 66 (K): HA 4.338 4.338 4.131 0.207 RESID 66 (K): C 176.011 176.011 176.703 -0.692 RESID 66 (K): CA 56.459 56.459 57.476 -1.017 RESID 66 (K): CB 33.131 33.131 32.907 0.224 RESID 66 (K): H 7.261 7.261 7.700 -0.439 N HA C CA CB H RESID 3 (R): 3.320 0.082 0.313 -0.152 1.193 0.358 RESID 4 (V): -0.150 -0.027 -0.494 0.009 0.226 0.512 RESID 5 (K): 2.121 0.145 0.228 0.045 0.189 0.355 RESID 6 (A): -1.904 0.116 1.123 -0.183 0.216 0.296 RESID 7 (L): 1.058 0.093 -0.102 -0.368 0.999 0.076 RESID 8 (E): 1.542 -0.192 1.003 0.654 0.756 0.584 RESID 9 (E): -0.753 -0.005 0.687 -0.113 0.026 0.471 RESID 10 (K): 2.006 0.038 0.239 0.138 0.269 0.391 RESID 11 (V): -1.421 -0.061 0.723 1.587 0.564 0.760 RESID 12 (K): 3.123 0.291 0.710 0.080 -0.123 0.746 RESID 13 (A): -0.978 -0.037 0.409 -0.066 -0.325 0.397 RESID 14 (L): 0.038 0.171 -0.403 -0.601 0.809 0.322 RESID 15 (E): 1.611 -0.015 -0.387 0.940 0.779 0.549 RESID 16 (E): -1.238 -0.016 0.336 0.289 -0.118 0.177 RESID 17 (K): -0.775 0.003 0.276 -0.388 0.470 -0.003 RESID 18 (V): -1.744 -0.191 0.421 0.141 -0.054 0.616 RESID 19 (K): 0.787 -0.081 0.070 0.701 0.601 0.559 RESID 20 (A): -1.869 0.067 0.043 -0.723 0.167 -0.160 RESID 21 (L): 1.084 -0.167 0.625 0.883 0.672 -0.001 RESID 22 (G): -0.354 ----- -1.638 0.000 ----- -0.293 RESID 23 (G): -0.462 ----- -0.309 0.020 ----- 0.228 RESID 24 (G): -0.089 ----- -0.250 0.020 ----- 0.003 RESID 25 (G): -1.908 ----- 1.053 1.393 ----- 0.342 RESID 26 (R): 0.763 0.072 0.022 -1.095 -0.447 0.680 RESID 27 (I): 1.148 -0.181 -0.463 0.682 0.686 -0.601 RESID 28 (E): 0.483 -0.030 0.326 -0.548 -0.061 -0.686 RESID 29 (E): -0.693 0.035 0.285 0.493 0.182 -0.263 RESID 30 (L): -0.148 0.104 0.210 -0.122 -0.430 0.186 RESID 31 (K): 1.343 -0.243 0.272 1.258 0.441 0.817 RESID 32 (K): -0.152 0.098 0.380 0.008 0.224 0.330 RESID 33 (K): 1.309 0.094 0.419 -0.250 -0.622 0.517 RESID 34 (Y): 0.411 -0.052 -1.792 -0.493 -0.268 1.017 RESID 35 (E): 1.326 -0.245 0.740 -0.621 0.055 0.172 RESID 36 (E): 0.094 -0.077 0.217 -0.152 0.289 0.371 RESID 37 (L): 1.735 0.037 -0.500 -0.283 0.235 0.762 RESID 38 (K): 0.146 -0.293 -0.239 0.456 -0.107 0.633 RESID 39 (K): -0.374 0.038 -0.169 -0.570 -0.075 -0.182 RESID 40 (K): -1.130 0.012 0.755 -0.139 0.117 0.551 RESID 41 (I): -0.500 -0.048 -0.389 -0.202 0.101 0.627 RESID 42 (E): 1.559 -0.018 1.276 -0.070 -0.105 0.047 RESID 43 (E): 0.447 -0.010 0.893 0.520 -0.548 0.032 RESID 44 (L): 1.141 0.086 0.181 1.216 0.111 0.445 RESID 45 (G): -1.948 ----- 0.388 0.367 ----- -0.511 RESID 46 (G): 1.309 ----- 1.564 0.395 ----- -0.009 RESID 47 (G): 1.312 ----- -0.340 0.622 ----- 0.423 RESID 48 (G): -1.814 ----- -0.320 -0.520 ----- -0.243 RESID 49 (E): -0.325 -0.171 -0.826 -0.339 -0.341 0.619 RESID 50 (V): 3.681 0.067 -0.466 0.054 0.974 0.064 RESID 51 (K): 1.444 0.089 -0.322 -0.078 0.509 -0.125 RESID 52 (K): -2.556 0.109 0.368 -0.345 -0.210 0.179 RESID 53 (V): -0.208 -0.099 -0.035 -0.343 -0.539 0.045 RESID 54 (E): 1.412 -0.089 1.024 0.550 0.568 0.944 RESID 55 (E): -0.957 0.045 0.424 -0.026 -0.450 0.280 RESID 56 (E): 1.448 0.077 0.854 0.816 0.988 0.267 RESID 57 (V): 0.713 0.035 -0.347 1.434 -0.067 1.149 RESID 58 (K): 2.162 0.209 0.254 0.536 0.383 0.294 RESID 59 (K): -0.429 0.058 0.896 0.327 0.297 0.448 RESID 60 (L): 0.797 0.246 -0.029 0.379 0.384 0.304 RESID 61 (E): 0.706 -0.258 0.308 1.139 1.248 0.862 RESID 62 (E): -2.226 -0.011 -0.137 -0.212 0.227 0.465 RESID 63 (E): 0.897 -0.091 0.791 0.518 0.594 0.270 RESID 64 (I): 0.343 -0.129 0.248 0.332 0.579 0.999 RESID 65 (K): 0.325 -0.032 -0.501 0.030 0.335 0.098 RESID 66 (K): 0.002 0.207 -0.692 -1.017 0.224 -0.439 DATA CS_STAT_INFO N RMS: 1.393 ppm Count: 64 Average Difference: -0.282 +/- 1.374 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 73 Average Difference: -0.054 +/- 0.173 ppm DATA CS_STAT_INFO C RMS: 0.638 ppm Count: 64 Average Difference: -0.159 +/- 0.622 ppm DATA CS_STAT_INFO CA RMS: 0.608 ppm Count: 65 Average Difference: -0.123 +/- 0.600 ppm DATA CS_STAT_INFO CB RMS: 0.501 ppm Count: 56 Average Difference: -0.228 +/- 0.450 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 64 Average Difference: -0.299 +/- 0.394 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.560 4.560 3.989 0.571 RESID 2 (S): CA 58.366 58.366 60.352 -1.986 RESID 3 (R): N 125.213 125.213 122.268 2.945 RESID 3 (R): HA 4.266 4.266 4.119 0.147 RESID 3 (R): C 178.381 178.381 178.151 0.230 RESID 3 (R): CA 58.396 58.396 58.862 -0.466 RESID 3 (R): CB 30.655 30.655 29.740 0.915 RESID 3 (R): H 8.874 8.874 8.369 0.505 RESID 4 (V): N 119.320 119.320 120.104 -0.784 RESID 4 (V): HA 3.798 3.798 3.883 -0.085 RESID 4 (V): C 177.004 177.004 177.964 -0.960 RESID 4 (V): CA 65.515 65.515 65.205 0.310 RESID 4 (V): CB 31.803 31.803 31.120 0.683 RESID 4 (V): H 8.112 8.112 7.948 0.164 RESID 5 (K): N 122.279 122.279 120.817 1.462 RESID 5 (K): HA 4.162 4.162 4.048 0.114 RESID 5 (K): C 178.547 178.547 178.385 0.162 RESID 5 (K): CA 58.758 58.758 58.804 -0.047 RESID 5 (K): CB 32.010 32.010 31.747 0.263 RESID 5 (K): H 7.847 7.847 8.185 -0.338 RESID 6 (A): N 120.295 120.295 121.525 -1.230 RESID 6 (A): HA 4.211 4.211 4.040 0.171 RESID 6 (A): C 180.834 180.834 179.235 1.599 RESID 6 (A): CA 54.903 54.903 55.059 -0.156 RESID 6 (A): CB 18.132 18.132 18.293 -0.161 RESID 6 (A): H 7.975 7.975 8.257 -0.282 RESID 7 (L): N 119.570 119.570 118.295 1.275 RESID 7 (L): HA 4.172 4.172 4.085 0.087 RESID 7 (L): C 178.431 178.431 178.601 -0.170 RESID 7 (L): CA 57.679 57.679 57.813 -0.134 RESID 7 (L): CB 42.035 42.035 41.042 0.993 RESID 7 (L): H 7.650 7.650 7.653 -0.003 RESID 8 (E): N 119.934 119.934 118.426 1.508 RESID 8 (E): HA 3.859 3.859 4.066 -0.207 RESID 8 (E): C 179.534 179.534 178.545 0.989 RESID 8 (E): CA 60.037 60.037 59.338 0.699 RESID 8 (E): CB 29.467 29.467 28.742 0.725 RESID 8 (E): H 8.411 8.411 7.833 0.578 RESID 9 (E): N 118.234 118.234 118.970 -0.736 RESID 9 (E): HA 4.060 4.060 4.078 -0.018 RESID 9 (E): C 179.596 179.596 178.931 0.665 RESID 9 (E): CA 59.330 59.330 59.428 -0.098 RESID 9 (E): CB 29.418 29.418 29.377 0.041 RESID 9 (E): H 8.206 8.206 7.740 0.466 RESID 10 (K): N 121.042 121.042 118.966 2.076 RESID 10 (K): HA 4.183 4.183 4.156 0.027 RESID 10 (K): C 179.380 179.380 179.181 0.199 RESID 10 (K): CA 59.325 59.325 59.164 0.161 RESID 10 (K): CB 32.409 32.409 32.135 0.274 RESID 10 (K): H 7.931 7.931 7.549 0.382 RESID 11 (V): N 118.662 118.662 119.825 -1.163 RESID 11 (V): HA 3.814 3.814 3.923 -0.109 RESID 11 (V): C 178.845 178.845 178.312 0.533 RESID 11 (V): CA 66.988 66.988 65.398 1.590 RESID 11 (V): CB 31.654 31.654 31.156 0.498 RESID 11 (V): H 8.371 8.371 7.579 0.792 RESID 12 (K): N 123.188 123.188 119.827 3.361 RESID 12 (K): HA 4.226 4.226 3.980 0.246 RESID 12 (K): C 179.098 179.098 178.417 0.681 RESID 12 (K): CA 59.483 59.483 59.140 0.343 RESID 12 (K): CB 32.206 32.206 32.192 0.014 RESID 12 (K): H 8.276 8.276 7.552 0.724 RESID 13 (A): N 121.169 121.169 121.596 -0.427 RESID 13 (A): HA 4.258 4.258 4.041 0.217 RESID 13 (A): C 180.169 180.169 179.319 0.850 RESID 13 (A): CA 54.636 54.636 54.894 -0.258 RESID 13 (A): CB 18.107 18.107 18.438 -0.331 RESID 13 (A): H 7.829 7.829 7.419 0.410 RESID 14 (L): N 118.104 118.104 118.287 -0.183 RESID 14 (L): HA 4.156 4.156 4.024 0.132 RESID 14 (L): C 177.614 177.614 177.855 -0.241 RESID 14 (L): CA 56.605 56.605 57.063 -0.458 RESID 14 (L): CB 42.795 42.795 41.937 0.858 RESID 14 (L): H 7.781 7.781 7.409 0.372 RESID 15 (E): N 120.632 120.632 119.035 1.597 RESID 15 (E): HA 3.367 3.367 3.365 0.002 RESID 15 (E): C 178.243 178.243 178.663 -0.420 RESID 15 (E): CA 60.586 60.586 59.537 1.049 RESID 15 (E): CB 29.829 29.829 28.904 0.925 RESID 15 (E): H 7.873 7.873 7.283 0.590 RESID 16 (E): N 115.775 115.775 117.448 -1.673 RESID 16 (E): HA 3.959 3.959 3.994 -0.035 RESID 16 (E): C 179.006 179.006 178.754 0.252 RESID 16 (E): CA 59.092 59.092 59.020 0.072 RESID 16 (E): CB 29.353 29.353 29.532 -0.179 RESID 16 (E): H 7.926 7.926 7.659 0.267 RESID 17 (K): N 118.801 118.801 119.241 -0.440 RESID 17 (K): HA 4.094 4.094 4.060 0.034 RESID 17 (K): C 178.853 178.853 178.833 0.020 RESID 17 (K): CA 58.471 58.471 58.897 -0.426 RESID 17 (K): CB 32.362 32.362 31.846 0.516 RESID 17 (K): H 7.518 7.518 7.520 -0.002 RESID 18 (V): N 118.034 118.034 119.969 -1.935 RESID 18 (V): HA 3.512 3.512 3.680 -0.168 RESID 18 (V): C 178.362 178.362 178.471 -0.109 RESID 18 (V): CA 66.019 66.019 66.016 0.003 RESID 18 (V): CB 31.649 31.649 31.430 0.219 RESID 18 (V): H 8.048 8.048 7.439 0.609 RESID 19 (K): N 118.427 118.427 118.653 -0.226 RESID 19 (K): HA 4.010 4.010 4.057 -0.047 RESID 19 (K): C 177.706 177.706 177.925 -0.219 RESID 19 (K): CA 58.985 58.985 59.142 -0.157 RESID 19 (K): CB 32.424 32.424 31.652 0.772 RESID 19 (K): H 8.008 8.008 7.566 0.442 RESID 20 (A): N 119.177 119.177 120.443 -1.266 RESID 20 (A): HA 4.316 4.316 4.364 -0.048 RESID 20 (A): C 178.269 178.269 178.581 -0.312 RESID 20 (A): CA 52.631 52.631 53.350 -0.719 RESID 20 (A): CB 19.133 19.133 18.409 0.724 RESID 20 (A): H 7.259 7.259 7.526 -0.267 RESID 21 (L): N 118.596 118.596 115.965 2.631 RESID 21 (L): HA 4.261 4.261 4.303 -0.042 RESID 21 (L): C 177.732 177.732 177.218 0.514 RESID 21 (L): CA 55.657 55.657 56.069 -0.412 RESID 21 (L): CB 43.133 43.133 42.514 0.619 RESID 21 (L): H 7.373 7.373 7.198 0.175 RESID 22 (G): N 107.926 107.926 105.235 2.691 RESID 22 (G): C 173.362 173.362 174.040 -0.678 RESID 22 (G): CA 45.197 45.197 44.490 0.707 RESID 22 (G): H 8.144 8.144 7.331 0.813 RESID 23 (G): N 108.242 108.242 108.234 0.008 RESID 23 (G): C 174.110 174.110 174.204 -0.094 RESID 23 (G): CA 44.684 44.684 46.214 -1.530 RESID 23 (G): H 8.157 8.157 7.752 0.405 RESID 24 (G): N 106.969 106.969 111.822 -4.853 RESID 24 (G): C 175.172 175.172 174.033 1.139 RESID 24 (G): CA 44.439 44.439 44.555 -0.116 RESID 24 (G): H 8.466 8.466 7.657 0.809 RESID 25 (G): N 108.946 108.946 113.168 -4.222 RESID 25 (G): C 176.321 176.321 174.780 1.541 RESID 25 (G): CA 47.099 47.099 45.066 2.033 RESID 25 (G): H 8.618 8.618 7.999 0.619 RESID 26 (R): N 123.559 123.559 124.078 -0.519 RESID 26 (R): HA 4.279 4.279 4.232 0.047 RESID 26 (R): C 178.076 178.076 178.205 -0.129 RESID 26 (R): CA 57.915 57.915 58.337 -0.422 RESID 26 (R): CB 29.910 29.910 30.259 -0.349 RESID 26 (R): H 8.789 8.789 8.525 0.264 RESID 27 (I): N 118.726 118.726 118.252 0.474 RESID 27 (I): HA 3.786 3.786 3.805 -0.019 RESID 27 (I): C 177.639 177.639 177.851 -0.212 RESID 27 (I): CA 63.624 63.624 64.562 -0.938 RESID 27 (I): CB 36.955 36.955 37.603 -0.648 RESID 27 (I): H 7.762 7.762 8.154 -0.392 RESID 28 (E): N 119.843 119.843 118.750 1.093 RESID 28 (E): HA 4.013 4.013 4.041 -0.028 RESID 28 (E): C 179.447 179.447 179.566 -0.119 RESID 28 (E): CA 59.583 59.583 59.643 -0.060 RESID 28 (E): CB 29.060 29.060 29.085 -0.025 RESID 28 (E): H 7.867 7.867 7.772 0.095 RESID 29 (E): N 118.447 118.447 119.975 -1.528 RESID 29 (E): HA 4.087 4.087 4.117 -0.030 RESID 29 (E): C 179.310 179.310 178.764 0.546 RESID 29 (E): CA 59.280 59.280 58.749 0.531 RESID 29 (E): CB 29.336 29.336 29.086 0.250 RESID 29 (E): H 7.755 7.755 7.758 -0.003 RESID 30 (L): N 121.135 121.135 121.494 -0.359 RESID 30 (L): HA 4.096 4.096 3.989 0.107 RESID 30 (L): C 178.928 178.928 178.744 0.184 RESID 30 (L): CA 58.105 58.105 58.290 -0.185 RESID 30 (L): CB 41.680 41.680 42.141 -0.461 RESID 30 (L): H 7.785 7.785 7.608 0.177 RESID 31 (K): N 119.130 119.130 117.746 1.384 RESID 31 (K): HA 3.870 3.870 4.098 -0.228 RESID 31 (K): C 179.104 179.104 178.957 0.147 RESID 31 (K): CA 60.716 60.716 59.444 1.272 RESID 31 (K): CB 32.256 32.256 31.796 0.461 RESID 31 (K): H 8.413 8.413 7.670 0.743 RESID 32 (K): N 119.200 119.200 119.309 -0.109 RESID 32 (K): HA 4.102 4.102 4.013 0.089 RESID 32 (K): C 179.420 179.420 178.841 0.579 RESID 32 (K): CA 59.457 59.457 59.585 -0.128 RESID 32 (K): CB 32.266 32.266 32.251 0.015 RESID 32 (K): H 7.826 7.826 7.540 0.286 RESID 33 (K): N 120.322 120.322 119.423 0.899 RESID 33 (K): HA 4.163 4.163 4.063 0.100 RESID 33 (K): C 179.174 179.174 178.750 0.424 RESID 33 (K): CA 58.748 58.748 58.999 -0.251 RESID 33 (K): CB 31.739 31.739 32.179 -0.440 RESID 33 (K): H 8.003 8.003 7.457 0.546 RESID 34 (Y): N 120.223 120.223 119.465 0.758 RESID 34 (Y): HA 4.056 4.056 4.095 -0.039 RESID 34 (Y): C 176.356 176.356 177.969 -1.613 RESID 34 (Y): CA 61.055 61.055 61.690 -0.635 RESID 34 (Y): CB 38.027 38.027 38.366 -0.339 RESID 34 (Y): H 8.614 8.614 7.573 1.041 RESID 35 (E): N 118.813 118.813 117.189 1.624 RESID 35 (E): HA 3.725 3.725 3.906 -0.181 RESID 35 (E): C 179.787 179.787 178.622 1.165 RESID 35 (E): CA 59.439 59.439 60.009 -0.570 RESID 35 (E): CB 29.128 29.128 29.022 0.106 RESID 35 (E): H 8.103 8.103 7.896 0.207 RESID 36 (E): N 119.670 119.670 119.547 0.123 RESID 36 (E): HA 4.014 4.014 4.079 -0.065 RESID 36 (E): C 179.295 179.295 179.001 0.294 RESID 36 (E): CA 59.263 59.263 59.091 0.172 RESID 36 (E): CB 29.569 29.569 29.506 0.063 RESID 36 (E): H 8.028 8.028 7.674 0.354 RESID 37 (L): N 121.416 121.416 119.589 1.827 RESID 37 (L): HA 4.019 4.019 3.972 0.047 RESID 37 (L): C 178.277 178.277 178.974 -0.697 RESID 37 (L): CA 57.840 57.840 58.082 -0.242 RESID 37 (L): CB 41.629 41.629 41.435 0.194 RESID 37 (L): H 8.176 8.176 7.436 0.740 RESID 38 (K): N 118.998 118.998 118.452 0.546 RESID 38 (K): HA 3.660 3.660 3.939 -0.279 RESID 38 (K): C 178.923 178.923 179.162 -0.239 RESID 38 (K): CA 60.400 60.400 59.830 0.570 RESID 38 (K): CB 32.062 32.062 32.061 0.001 RESID 38 (K): H 8.260 8.260 7.650 0.610 RESID 39 (K): N 118.070 118.070 118.280 -0.210 RESID 39 (K): HA 4.080 4.080 4.025 0.055 RESID 39 (K): C 178.687 178.687 178.883 -0.196 RESID 39 (K): CA 58.936 58.936 59.480 -0.544 RESID 39 (K): CB 32.149 32.149 32.282 -0.133 RESID 39 (K): H 7.380 7.380 7.569 -0.189 RESID 40 (K): N 118.894 118.894 119.747 -0.853 RESID 40 (K): HA 4.059 4.059 4.003 0.056 RESID 40 (K): C 179.758 179.758 178.837 0.921 RESID 40 (K): CA 59.062 59.062 59.654 -0.592 RESID 40 (K): CB 32.388 32.388 32.132 0.256 RESID 40 (K): H 7.919 7.919 7.314 0.605 RESID 41 (I): N 118.270 118.270 118.976 -0.706 RESID 41 (I): HA 3.697 3.697 3.701 -0.004 RESID 41 (I): C 178.211 178.211 177.240 0.971 RESID 41 (I): CA 64.714 64.714 64.965 -0.251 RESID 41 (I): CB 37.839 37.839 37.682 0.157 RESID 41 (I): H 8.199 8.199 7.469 0.730 RESID 42 (E): N 120.117 120.117 116.794 3.323 RESID 42 (E): HA 4.091 4.091 4.066 0.025 RESID 42 (E): C 178.736 178.736 177.440 1.296 RESID 42 (E): CA 58.880 58.880 58.570 0.310 RESID 42 (E): CB 29.391 29.391 29.799 -0.408 RESID 42 (E): H 7.738 7.738 7.482 0.256 RESID 43 (E): N 117.194 117.194 116.877 0.317 RESID 43 (E): HA 4.299 4.299 4.165 0.134 RESID 43 (E): C 177.658 177.658 177.608 0.050 RESID 43 (E): CA 56.793 56.793 57.619 -0.826 RESID 43 (E): CB 29.933 29.933 30.655 -0.722 RESID 43 (E): H 7.698 7.698 7.736 -0.038 RESID 44 (L): N 120.812 120.812 118.533 2.279 RESID 44 (L): HA 4.239 4.239 4.349 -0.110 RESID 44 (L): C 178.682 178.682 177.289 1.393 RESID 44 (L): CA 56.496 56.496 55.620 0.876 RESID 44 (L): CB 42.647 42.647 42.248 0.399 RESID 44 (L): H 7.593 7.593 7.606 -0.013 RESID 45 (G): N 108.681 108.681 108.539 0.142 RESID 45 (G): C 174.957 174.957 173.858 1.099 RESID 45 (G): CA 46.086 46.086 44.545 1.541 RESID 45 (G): H 8.234 8.234 8.495 -0.261 RESID 46 (G): N 108.057 108.057 108.193 -0.136 RESID 46 (G): C 174.777 174.777 173.735 1.042 RESID 46 (G): CA 45.364 45.364 44.143 1.221 RESID 46 (G): H 8.182 8.182 7.605 0.577 RESID 47 (G): N 108.494 108.494 107.332 1.162 RESID 47 (G): C 174.572 174.572 174.316 0.256 RESID 47 (G): CA 45.155 45.155 44.718 0.437 RESID 47 (G): H 8.087 8.087 8.116 -0.029 RESID 48 (G): N 108.285 108.285 107.003 1.282 RESID 48 (G): C 174.495 174.495 174.310 0.185 RESID 48 (G): CA 45.454 45.454 45.017 0.437 RESID 48 (G): H 8.323 8.323 8.347 -0.024 RESID 49 (E): N 121.070 121.070 119.617 1.453 RESID 49 (E): HA 4.417 4.417 4.410 0.007 RESID 49 (E): C 177.226 177.226 178.120 -0.894 RESID 49 (E): CA 56.571 56.571 57.057 -0.486 RESID 49 (E): CB 29.666 29.666 30.269 -0.603 RESID 49 (E): H 8.483 8.483 7.816 0.667 RESID 50 (V): N 121.794 121.794 118.042 3.752 RESID 50 (V): HA 3.781 3.781 3.673 0.108 RESID 50 (V): C 176.860 176.860 177.518 -0.658 RESID 50 (V): CA 65.080 65.080 65.902 -0.822 RESID 50 (V): CB 32.253 32.253 31.368 0.885 RESID 50 (V): H 8.068 8.068 7.713 0.355 RESID 51 (K): N 120.593 120.593 118.314 2.279 RESID 51 (K): HA 4.207 4.207 4.115 0.092 RESID 51 (K): C 178.667 178.667 178.495 0.172 RESID 51 (K): CA 59.335 59.335 59.252 0.083 RESID 51 (K): CB 32.258 32.258 31.778 0.480 RESID 51 (K): H 8.253 8.253 8.274 -0.021 RESID 52 (K): N 117.572 117.572 120.505 -2.933 RESID 52 (K): HA 4.168 4.168 4.071 0.097 RESID 52 (K): C 179.248 179.248 178.727 0.521 RESID 52 (K): CA 59.014 59.014 59.368 -0.354 RESID 52 (K): CB 32.180 32.180 32.559 -0.378 RESID 52 (K): H 7.629 7.629 7.726 -0.097 RESID 53 (V): N 119.059 119.059 118.936 0.123 RESID 53 (V): HA 3.792 3.792 3.691 0.101 RESID 53 (V): C 177.987 177.987 177.770 0.217 RESID 53 (V): CA 66.031 66.031 66.668 -0.637 RESID 53 (V): CB 31.371 31.371 31.453 -0.082 RESID 53 (V): H 7.638 7.638 7.475 0.163 RESID 54 (E): N 120.388 120.388 119.863 0.525 RESID 54 (E): HA 3.844 3.844 3.958 -0.114 RESID 54 (E): C 179.624 179.624 179.075 0.549 RESID 54 (E): CA 60.241 60.241 59.904 0.337 RESID 54 (E): CB 29.818 29.818 29.308 0.510 RESID 54 (E): H 8.603 8.603 7.694 0.909 RESID 55 (E): N 118.533 118.533 118.971 -0.438 RESID 55 (E): HA 4.089 4.089 4.065 0.024 RESID 55 (E): C 179.158 179.158 179.027 0.131 RESID 55 (E): CA 59.334 59.334 59.469 -0.135 RESID 55 (E): CB 29.337 29.337 29.448 -0.111 RESID 55 (E): H 7.904 7.904 7.649 0.255 RESID 56 (E): N 120.258 120.258 119.335 0.923 RESID 56 (E): HA 4.100 4.100 4.022 0.078 RESID 56 (E): C 179.867 179.867 179.141 0.726 RESID 56 (E): CA 59.663 59.663 59.212 0.451 RESID 56 (E): CB 30.050 30.050 29.554 0.496 RESID 56 (E): H 7.902 7.902 7.465 0.437 RESID 57 (V): N 121.168 121.168 119.082 2.086 RESID 57 (V): HA 3.568 3.568 3.612 -0.044 RESID 57 (V): C 176.994 176.994 177.120 -0.126 RESID 57 (V): CA 66.896 66.896 65.049 1.847 RESID 57 (V): CB 31.527 31.527 31.621 -0.094 RESID 57 (V): H 8.613 8.613 7.504 1.109 RESID 58 (K): N 120.234 120.234 119.320 0.914 RESID 58 (K): HA 4.202 4.202 3.998 0.204 RESID 58 (K): C 179.131 179.131 178.643 0.488 RESID 58 (K): CA 59.587 59.587 59.492 0.095 RESID 58 (K): CB 32.291 32.291 31.584 0.707 RESID 58 (K): H 7.810 7.810 7.548 0.262 RESID 59 (K): N 118.301 118.301 118.938 -0.637 RESID 59 (K): HA 4.093 4.093 4.055 0.038 RESID 59 (K): C 179.281 179.281 178.407 0.874 RESID 59 (K): CA 59.428 59.428 59.018 0.410 RESID 59 (K): CB 32.379 32.379 32.057 0.322 RESID 59 (K): H 7.876 7.876 7.390 0.486 RESID 60 (L): N 121.224 121.224 120.324 0.900 RESID 60 (L): HA 4.234 4.234 4.000 0.234 RESID 60 (L): C 178.636 178.636 178.689 -0.053 RESID 60 (L): CA 58.157 58.157 57.760 0.397 RESID 60 (L): CB 41.634 41.634 41.286 0.348 RESID 60 (L): H 7.893 7.893 7.604 0.289 RESID 61 (E): N 118.660 118.660 118.001 0.659 RESID 61 (E): HA 3.799 3.799 4.061 -0.262 RESID 61 (E): C 179.094 179.094 178.771 0.323 RESID 61 (E): CA 60.272 60.272 59.158 1.114 RESID 61 (E): CB 30.003 30.003 28.762 1.241 RESID 61 (E): H 8.644 8.644 7.802 0.842 RESID 62 (E): N 117.555 117.555 119.477 -1.922 RESID 62 (E): HA 3.996 3.996 4.022 -0.026 RESID 62 (E): C 178.940 178.940 179.117 -0.177 RESID 62 (E): CA 59.168 59.168 59.279 -0.111 RESID 62 (E): CB 29.547 29.547 29.150 0.397 RESID 62 (E): H 7.995 7.995 7.574 0.421 RESID 63 (E): N 119.097 119.097 118.297 0.800 RESID 63 (E): HA 4.029 4.029 4.148 -0.119 RESID 63 (E): C 179.890 179.890 178.985 0.905 RESID 63 (E): CA 59.341 59.341 58.780 0.561 RESID 63 (E): CB 29.667 29.667 29.139 0.528 RESID 63 (E): H 7.983 7.983 7.713 0.270 RESID 64 (I): N 118.247 118.247 119.498 -1.251 RESID 64 (I): HA 3.720 3.720 3.851 -0.131 RESID 64 (I): C 177.858 177.858 178.012 -0.154 RESID 64 (I): CA 64.496 64.496 64.437 0.059 RESID 64 (I): CB 37.981 37.981 37.435 0.546 RESID 64 (I): H 8.261 8.261 7.223 1.038 RESID 65 (K): N 118.693 118.693 118.711 -0.018 RESID 65 (K): HA 4.098 4.098 4.215 -0.117 RESID 65 (K): C 177.244 177.244 177.694 -0.450 RESID 65 (K): CA 58.653 58.653 57.997 0.656 RESID 65 (K): CB 32.705 32.705 32.099 0.606 RESID 65 (K): H 7.661 7.661 7.601 0.060 RESID 66 (K): N 116.933 116.933 117.829 -0.896 RESID 66 (K): HA 4.338 4.338 4.145 0.193 RESID 66 (K): C 176.011 176.011 177.245 -1.234 RESID 66 (K): CA 56.459 56.459 57.556 -1.097 RESID 66 (K): CB 33.131 33.131 32.730 0.401 RESID 66 (K): H 7.261 7.261 7.496 -0.235 N HA C CA CB H RESID 3 (R): 2.945 0.147 0.230 -0.466 0.915 0.505 RESID 4 (V): -0.784 -0.085 -0.960 0.310 0.683 0.164 RESID 5 (K): 1.462 0.114 0.162 -0.047 0.263 -0.338 RESID 6 (A): -1.230 0.171 1.599 -0.156 -0.161 -0.282 RESID 7 (L): 1.275 0.087 -0.170 -0.134 0.993 -0.003 RESID 8 (E): 1.508 -0.207 0.989 0.699 0.725 0.578 RESID 9 (E): -0.736 -0.018 0.665 -0.098 0.041 0.466 RESID 10 (K): 2.076 0.027 0.199 0.161 0.274 0.382 RESID 11 (V): -1.163 -0.109 0.533 1.590 0.498 0.792 RESID 12 (K): 3.361 0.246 0.681 0.343 0.014 0.724 RESID 13 (A): -0.427 0.217 0.850 -0.258 -0.331 0.410 RESID 14 (L): -0.183 0.132 -0.241 -0.458 0.858 0.372 RESID 15 (E): 1.597 0.002 -0.420 1.049 0.925 0.590 RESID 16 (E): -1.673 -0.035 0.252 0.072 -0.179 0.267 RESID 17 (K): -0.440 0.034 0.020 -0.426 0.516 -0.002 RESID 18 (V): -1.935 -0.168 -0.109 0.003 0.219 0.609 RESID 19 (K): -0.226 -0.047 -0.219 -0.157 0.772 0.442 RESID 20 (A): -1.266 -0.048 -0.312 -0.719 0.724 -0.267 RESID 21 (L): 2.631 -0.042 0.514 -0.412 0.619 0.175 RESID 22 (G): 2.691 ----- -0.678 0.707 ----- 0.813 RESID 23 (G): 0.008 ----- -0.094 -1.530 ----- 0.405 RESID 24 (G): -4.853 ----- 1.139 -0.116 ----- 0.809 RESID 25 (G): -4.222 ----- 1.541 2.033 ----- 0.619 RESID 26 (R): -0.519 0.047 -0.129 -0.422 -0.349 0.264 RESID 27 (I): 0.474 -0.019 -0.212 -0.938 -0.648 -0.392 RESID 28 (E): 1.093 -0.028 -0.119 -0.060 -0.025 0.095 RESID 29 (E): -1.528 -0.030 0.546 0.531 0.250 -0.003 RESID 30 (L): -0.359 0.107 0.184 -0.185 -0.461 0.177 RESID 31 (K): 1.384 -0.228 0.147 1.272 0.461 0.743 RESID 32 (K): -0.109 0.089 0.579 -0.128 0.015 0.286 RESID 33 (K): 0.899 0.100 0.424 -0.251 -0.440 0.546 RESID 34 (Y): 0.758 -0.039 -1.613 -0.635 -0.339 1.041 RESID 35 (E): 1.624 -0.181 1.165 -0.570 0.106 0.207 RESID 36 (E): 0.123 -0.065 0.294 0.172 0.063 0.354 RESID 37 (L): 1.827 0.047 -0.697 -0.242 0.194 0.740 RESID 38 (K): 0.546 -0.279 -0.239 0.570 0.001 0.610 RESID 39 (K): -0.210 0.055 -0.196 -0.544 -0.133 -0.189 RESID 40 (K): -0.853 0.056 0.921 -0.592 0.256 0.605 RESID 41 (I): -0.706 -0.004 0.971 -0.251 0.157 0.730 RESID 42 (E): 3.323 0.025 1.296 0.310 -0.408 0.256 RESID 43 (E): 0.317 0.134 0.050 -0.826 -0.722 -0.038 RESID 44 (L): 2.279 -0.110 1.393 0.876 0.399 -0.013 RESID 45 (G): 0.142 ----- 1.099 1.541 ----- -0.261 RESID 46 (G): -0.136 ----- 1.042 1.221 ----- 0.577 RESID 47 (G): 1.162 ----- 0.256 0.437 ----- -0.029 RESID 48 (G): 1.282 ----- 0.185 0.437 ----- -0.024 RESID 49 (E): 1.453 0.007 -0.894 -0.486 -0.603 0.667 RESID 50 (V): 3.752 0.108 -0.658 -0.822 0.885 0.355 RESID 51 (K): 2.279 0.092 0.172 0.083 0.480 -0.021 RESID 52 (K): -2.933 0.097 0.521 -0.354 -0.378 -0.097 RESID 53 (V): 0.123 0.101 0.217 -0.637 -0.082 0.163 RESID 54 (E): 0.525 -0.114 0.549 0.337 0.510 0.909 RESID 55 (E): -0.438 0.024 0.131 -0.135 -0.111 0.255 RESID 56 (E): 0.923 0.078 0.726 0.451 0.496 0.437 RESID 57 (V): 2.086 -0.044 -0.126 1.847 -0.094 1.109 RESID 58 (K): 0.914 0.204 0.488 0.095 0.707 0.262 RESID 59 (K): -0.637 0.038 0.874 0.410 0.322 0.486 RESID 60 (L): 0.900 0.234 -0.053 0.397 0.348 0.289 RESID 61 (E): 0.659 -0.262 0.323 1.114 1.241 0.842 RESID 62 (E): -1.922 -0.026 -0.177 -0.111 0.397 0.421 RESID 63 (E): 0.800 -0.119 0.905 0.561 0.528 0.270 RESID 64 (I): -1.251 -0.131 -0.154 0.059 0.546 1.038 RESID 65 (K): -0.018 -0.117 -0.450 0.656 0.606 0.060 RESID 66 (K): -0.896 0.193 -1.234 -1.097 0.401 -0.235 DATA CS_STAT_INFO N RMS: 1.678 ppm Count: 64 Average Difference: -0.305 +/- 1.663 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 73 Average Difference: -0.066 +/- 0.185 ppm DATA CS_STAT_INFO C RMS: 0.695 ppm Count: 64 Average Difference: -0.229 +/- 0.661 ppm DATA CS_STAT_INFO CA RMS: 0.746 ppm Count: 65 Average Difference: -0.063 +/- 0.749 ppm DATA CS_STAT_INFO CB RMS: 0.513 ppm Count: 56 Average Difference: -0.231 +/- 0.462 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 64 Average Difference: -0.339 +/- 0.365 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.560 4.560 3.990 0.570 RESID 2 (S): CA 58.366 58.366 60.981 -2.615 RESID 3 (R): N 125.213 125.213 120.590 4.623 RESID 3 (R): HA 4.266 4.266 4.217 0.049 RESID 3 (R): C 178.381 178.381 178.226 0.155 RESID 3 (R): CA 58.396 58.396 58.868 -0.472 RESID 3 (R): CB 30.655 30.655 29.971 0.684 RESID 3 (R): H 8.874 8.874 8.417 0.457 RESID 4 (V): N 119.320 119.320 119.384 -0.064 RESID 4 (V): HA 3.798 3.798 3.828 -0.030 RESID 4 (V): C 177.004 177.004 177.676 -0.672 RESID 4 (V): CA 65.515 65.515 65.531 -0.016 RESID 4 (V): CB 31.803 31.803 30.807 0.996 RESID 4 (V): H 8.112 8.112 7.544 0.568 RESID 5 (K): N 122.279 122.279 120.703 1.576 RESID 5 (K): HA 4.162 4.162 3.988 0.174 RESID 5 (K): C 178.547 178.547 178.106 0.441 RESID 5 (K): CA 58.758 58.758 58.844 -0.086 RESID 5 (K): CB 32.010 32.010 31.600 0.410 RESID 5 (K): H 7.847 7.847 7.908 -0.061 RESID 6 (A): N 120.295 120.295 122.295 -2.000 RESID 6 (A): HA 4.211 4.211 4.089 0.122 RESID 6 (A): C 180.834 180.834 179.721 1.113 RESID 6 (A): CA 54.903 54.903 55.145 -0.242 RESID 6 (A): CB 18.132 18.132 17.882 0.250 RESID 6 (A): H 7.975 7.975 7.648 0.327 RESID 7 (L): N 119.570 119.570 118.283 1.287 RESID 7 (L): HA 4.172 4.172 4.080 0.092 RESID 7 (L): C 178.431 178.431 178.650 -0.219 RESID 7 (L): CA 57.679 57.679 57.945 -0.266 RESID 7 (L): CB 42.035 42.035 40.973 1.062 RESID 7 (L): H 7.650 7.650 7.604 0.046 RESID 8 (E): N 119.934 119.934 118.443 1.491 RESID 8 (E): HA 3.859 3.859 4.063 -0.204 RESID 8 (E): C 179.534 179.534 178.543 0.991 RESID 8 (E): CA 60.037 60.037 59.352 0.685 RESID 8 (E): CB 29.467 29.467 28.731 0.736 RESID 8 (E): H 8.411 8.411 7.850 0.561 RESID 9 (E): N 118.234 118.234 119.048 -0.814 RESID 9 (E): HA 4.060 4.060 4.073 -0.013 RESID 9 (E): C 179.596 179.596 178.939 0.657 RESID 9 (E): CA 59.330 59.330 59.451 -0.121 RESID 9 (E): CB 29.418 29.418 29.402 0.016 RESID 9 (E): H 8.206 8.206 7.739 0.467 RESID 10 (K): N 121.042 121.042 119.251 1.791 RESID 10 (K): HA 4.183 4.183 4.133 0.050 RESID 10 (K): C 179.380 179.380 179.099 0.281 RESID 10 (K): CA 59.325 59.325 59.119 0.206 RESID 10 (K): CB 32.409 32.409 32.133 0.276 RESID 10 (K): H 7.931 7.931 7.554 0.377 RESID 11 (V): N 118.662 118.662 120.640 -1.978 RESID 11 (V): HA 3.814 3.814 3.840 -0.026 RESID 11 (V): C 178.845 178.845 178.303 0.542 RESID 11 (V): CA 66.988 66.988 66.834 0.154 RESID 11 (V): CB 31.654 31.654 31.733 -0.079 RESID 11 (V): H 8.371 8.371 7.595 0.776 RESID 12 (K): N 123.188 123.188 119.493 3.695 RESID 12 (K): HA 4.226 4.226 3.941 0.285 RESID 12 (K): C 179.098 179.098 178.323 0.775 RESID 12 (K): CA 59.483 59.483 59.253 0.230 RESID 12 (K): CB 32.206 32.206 32.262 -0.056 RESID 12 (K): H 8.276 8.276 7.514 0.762 RESID 13 (A): N 121.169 121.169 121.643 -0.474 RESID 13 (A): HA 4.258 4.258 4.022 0.236 RESID 13 (A): C 180.169 180.169 179.324 0.845 RESID 13 (A): CA 54.636 54.636 54.946 -0.309 RESID 13 (A): CB 18.107 18.107 18.425 -0.318 RESID 13 (A): H 7.829 7.829 7.421 0.408 RESID 14 (L): N 118.104 118.104 118.323 -0.219 RESID 14 (L): HA 4.156 4.156 4.008 0.148 RESID 14 (L): C 177.614 177.614 177.867 -0.253 RESID 14 (L): CA 56.605 56.605 57.156 -0.551 RESID 14 (L): CB 42.795 42.795 41.912 0.883 RESID 14 (L): H 7.781 7.781 7.388 0.393 RESID 15 (E): N 120.632 120.632 118.935 1.697 RESID 15 (E): HA 3.367 3.367 3.392 -0.025 RESID 15 (E): C 178.243 178.243 178.677 -0.434 RESID 15 (E): CA 60.586 60.586 59.526 1.060 RESID 15 (E): CB 29.829 29.829 28.898 0.931 RESID 15 (E): H 7.873 7.873 7.251 0.622 RESID 16 (E): N 115.775 115.775 117.153 -1.378 RESID 16 (E): HA 3.959 3.959 4.025 -0.066 RESID 16 (E): C 179.006 179.006 178.717 0.289 RESID 16 (E): CA 59.092 59.092 59.145 -0.053 RESID 16 (E): CB 29.353 29.353 29.506 -0.153 RESID 16 (E): H 7.926 7.926 7.660 0.266 RESID 17 (K): N 118.801 118.801 119.085 -0.284 RESID 17 (K): HA 4.094 4.094 4.103 -0.009 RESID 17 (K): C 178.853 178.853 178.836 0.017 RESID 17 (K): CA 58.471 58.471 58.820 -0.349 RESID 17 (K): CB 32.362 32.362 31.880 0.482 RESID 17 (K): H 7.518 7.518 7.440 0.078 RESID 18 (V): N 118.034 118.034 120.107 -2.073 RESID 18 (V): HA 3.512 3.512 3.623 -0.111 RESID 18 (V): C 178.362 178.362 177.695 0.667 RESID 18 (V): CA 66.019 66.019 65.993 0.025 RESID 18 (V): CB 31.649 31.649 31.705 -0.056 RESID 18 (V): H 8.048 8.048 7.423 0.625 RESID 19 (K): N 118.427 118.427 117.221 1.206 RESID 19 (K): HA 4.010 4.010 4.090 -0.080 RESID 19 (K): C 177.706 177.706 177.476 0.230 RESID 19 (K): CA 58.985 58.985 58.544 0.441 RESID 19 (K): CB 32.424 32.424 31.884 0.540 RESID 19 (K): H 8.008 8.008 7.390 0.618 RESID 20 (A): N 119.177 119.177 120.525 -1.348 RESID 20 (A): HA 4.316 4.316 4.269 0.047 RESID 20 (A): C 178.269 178.269 178.850 -0.581 RESID 20 (A): CA 52.631 52.631 53.434 -0.803 RESID 20 (A): CB 19.133 19.133 19.047 0.086 RESID 20 (A): H 7.259 7.259 7.435 -0.176 RESID 21 (L): N 118.596 118.596 115.092 3.504 RESID 21 (L): HA 4.261 4.261 4.248 0.013 RESID 21 (L): C 177.732 177.732 176.957 0.775 RESID 21 (L): CA 55.657 55.657 55.842 -0.185 RESID 21 (L): CB 43.133 43.133 42.232 0.901 RESID 21 (L): H 7.373 7.373 7.200 0.173 RESID 22 (G): N 107.926 107.926 105.056 2.870 RESID 22 (G): C 173.362 173.362 172.585 0.777 RESID 22 (G): CA 45.197 45.197 44.680 0.517 RESID 22 (G): H 8.144 8.144 7.245 0.899 RESID 23 (G): N 108.242 108.242 105.648 2.594 RESID 23 (G): C 174.110 174.110 173.593 0.517 RESID 23 (G): CA 44.684 44.684 45.767 -1.083 RESID 23 (G): H 8.157 8.157 8.124 0.033 RESID 24 (G): N 106.969 106.969 109.553 -2.584 RESID 24 (G): C 175.172 175.172 174.606 0.566 RESID 24 (G): CA 44.439 44.439 45.121 -0.682 RESID 24 (G): H 8.466 8.466 8.045 0.421 RESID 25 (G): N 108.946 108.946 110.840 -1.894 RESID 25 (G): C 176.321 176.321 174.905 1.416 RESID 25 (G): CA 47.099 47.099 45.209 1.890 RESID 25 (G): H 8.618 8.618 7.871 0.747 RESID 26 (R): N 123.559 123.559 123.347 0.212 RESID 26 (R): HA 4.279 4.279 4.399 -0.120 RESID 26 (R): C 178.076 178.076 178.479 -0.403 RESID 26 (R): CA 57.915 57.915 58.496 -0.581 RESID 26 (R): CB 29.910 29.910 29.779 0.131 RESID 26 (R): H 8.789 8.789 8.494 0.295 RESID 27 (I): N 118.726 118.726 119.246 -0.520 RESID 27 (I): HA 3.786 3.786 3.942 -0.156 RESID 27 (I): C 177.639 177.639 178.118 -0.479 RESID 27 (I): CA 63.624 63.624 63.606 0.018 RESID 27 (I): CB 36.955 36.955 36.334 0.622 RESID 27 (I): H 7.762 7.762 8.185 -0.423 RESID 28 (E): N 119.843 119.843 119.078 0.765 RESID 28 (E): HA 4.013 4.013 4.051 -0.038 RESID 28 (E): C 179.447 179.447 179.132 0.315 RESID 28 (E): CA 59.583 59.583 59.416 0.167 RESID 28 (E): CB 29.060 29.060 29.003 0.057 RESID 28 (E): H 7.867 7.867 8.697 -0.830 RESID 29 (E): N 118.447 118.447 119.459 -1.012 RESID 29 (E): HA 4.087 4.087 4.090 -0.003 RESID 29 (E): C 179.310 179.310 178.964 0.346 RESID 29 (E): CA 59.280 59.280 58.780 0.500 RESID 29 (E): CB 29.336 29.336 29.187 0.149 RESID 29 (E): H 7.755 7.755 8.027 -0.272 RESID 30 (L): N 121.135 121.135 121.427 -0.292 RESID 30 (L): HA 4.096 4.096 4.002 0.094 RESID 30 (L): C 178.928 178.928 178.736 0.192 RESID 30 (L): CA 58.105 58.105 58.214 -0.109 RESID 30 (L): CB 41.680 41.680 42.153 -0.473 RESID 30 (L): H 7.785 7.785 7.619 0.166 RESID 31 (K): N 119.130 119.130 117.859 1.271 RESID 31 (K): HA 3.870 3.870 4.108 -0.238 RESID 31 (K): C 179.104 179.104 178.999 0.105 RESID 31 (K): CA 60.716 60.716 59.452 1.264 RESID 31 (K): CB 32.256 32.256 31.811 0.445 RESID 31 (K): H 8.413 8.413 7.645 0.768 RESID 32 (K): N 119.200 119.200 119.579 -0.379 RESID 32 (K): HA 4.102 4.102 3.993 0.109 RESID 32 (K): C 179.420 179.420 178.921 0.499 RESID 32 (K): CA 59.457 59.457 59.576 -0.119 RESID 32 (K): CB 32.266 32.266 32.173 0.093 RESID 32 (K): H 7.826 7.826 7.522 0.304 RESID 33 (K): N 120.322 120.322 118.816 1.506 RESID 33 (K): HA 4.163 4.163 4.045 0.118 RESID 33 (K): C 179.174 179.174 178.963 0.211 RESID 33 (K): CA 58.748 58.748 59.099 -0.351 RESID 33 (K): CB 31.739 31.739 32.436 -0.697 RESID 33 (K): H 8.003 8.003 7.446 0.557 RESID 34 (Y): N 120.223 120.223 119.565 0.658 RESID 34 (Y): HA 4.056 4.056 4.100 -0.044 RESID 34 (Y): C 176.356 176.356 178.053 -1.697 RESID 34 (Y): CA 61.055 61.055 61.607 -0.552 RESID 34 (Y): CB 38.027 38.027 38.331 -0.304 RESID 34 (Y): H 8.614 8.614 7.562 1.052 RESID 35 (E): N 118.813 118.813 117.608 1.205 RESID 35 (E): HA 3.725 3.725 3.907 -0.182 RESID 35 (E): C 179.787 179.787 178.692 1.095 RESID 35 (E): CA 59.439 59.439 59.767 -0.328 RESID 35 (E): CB 29.128 29.128 29.027 0.101 RESID 35 (E): H 8.103 8.103 7.882 0.221 RESID 36 (E): N 119.670 119.670 119.587 0.083 RESID 36 (E): HA 4.014 4.014 4.074 -0.060 RESID 36 (E): C 179.295 179.295 179.024 0.271 RESID 36 (E): CA 59.263 59.263 59.151 0.112 RESID 36 (E): CB 29.569 29.569 29.503 0.066 RESID 36 (E): H 8.028 8.028 7.623 0.405 RESID 37 (L): N 121.416 121.416 119.715 1.701 RESID 37 (L): HA 4.019 4.019 4.000 0.019 RESID 37 (L): C 178.277 178.277 178.923 -0.646 RESID 37 (L): CA 57.840 57.840 57.931 -0.091 RESID 37 (L): CB 41.629 41.629 41.431 0.198 RESID 37 (L): H 8.176 8.176 7.345 0.831 RESID 38 (K): N 118.998 118.998 118.192 0.806 RESID 38 (K): HA 3.660 3.660 3.945 -0.285 RESID 38 (K): C 178.923 178.923 178.924 -0.001 RESID 38 (K): CA 60.400 60.400 60.090 0.310 RESID 38 (K): CB 32.062 32.062 32.071 -0.009 RESID 38 (K): H 8.260 8.260 7.633 0.627 RESID 39 (K): N 118.070 118.070 117.955 0.115 RESID 39 (K): HA 4.080 4.080 4.073 0.007 RESID 39 (K): C 178.687 178.687 179.052 -0.365 RESID 39 (K): CA 58.936 58.936 59.834 -0.898 RESID 39 (K): CB 32.149 32.149 32.236 -0.087 RESID 39 (K): H 7.380 7.380 7.800 -0.420 RESID 40 (K): N 118.894 118.894 119.613 -0.719 RESID 40 (K): HA 4.059 4.059 4.069 -0.010 RESID 40 (K): C 179.758 179.758 179.050 0.708 RESID 40 (K): CA 59.062 59.062 59.414 -0.352 RESID 40 (K): CB 32.388 32.388 32.197 0.191 RESID 40 (K): H 7.919 7.919 7.464 0.455 RESID 41 (I): N 118.270 118.270 118.485 -0.215 RESID 41 (I): HA 3.697 3.697 3.766 -0.069 RESID 41 (I): C 178.211 178.211 176.929 1.282 RESID 41 (I): CA 64.714 64.714 64.637 0.077 RESID 41 (I): CB 37.839 37.839 37.826 0.013 RESID 41 (I): H 8.199 8.199 7.444 0.755 RESID 42 (E): N 120.117 120.117 117.156 2.961 RESID 42 (E): HA 4.091 4.091 4.038 0.053 RESID 42 (E): C 178.736 178.736 177.601 1.135 RESID 42 (E): CA 58.880 58.880 58.629 0.251 RESID 42 (E): CB 29.391 29.391 30.183 -0.792 RESID 42 (E): H 7.738 7.738 7.589 0.149 RESID 43 (E): N 117.194 117.194 115.958 1.236 RESID 43 (E): HA 4.299 4.299 4.205 0.094 RESID 43 (E): C 177.658 177.658 177.411 0.247 RESID 43 (E): CA 56.793 56.793 56.966 -0.173 RESID 43 (E): CB 29.933 29.933 29.763 0.170 RESID 43 (E): H 7.698 7.698 7.539 0.159 RESID 44 (L): N 120.812 120.812 122.109 -1.297 RESID 44 (L): HA 4.239 4.239 4.136 0.103 RESID 44 (L): C 178.682 178.682 176.883 1.799 RESID 44 (L): CA 56.496 56.496 55.293 1.203 RESID 44 (L): CB 42.647 42.647 42.345 0.302 RESID 44 (L): H 7.593 7.593 7.337 0.256 RESID 45 (G): N 108.681 108.681 110.940 -2.259 RESID 45 (G): C 174.957 174.957 174.889 0.068 RESID 45 (G): CA 46.086 46.086 45.420 0.666 RESID 45 (G): H 8.234 8.234 8.250 -0.016 RESID 46 (G): N 108.057 108.057 110.195 -2.138 RESID 46 (G): C 174.777 174.777 173.857 0.920 RESID 46 (G): CA 45.364 45.364 45.503 -0.139 RESID 46 (G): H 8.182 8.182 8.458 -0.276 RESID 47 (G): N 108.494 108.494 105.196 3.298 RESID 47 (G): C 174.572 174.572 174.304 0.268 RESID 47 (G): CA 45.155 45.155 44.320 0.835 RESID 47 (G): H 8.087 8.087 7.672 0.415 RESID 48 (G): N 108.285 108.285 108.437 -0.152 RESID 48 (G): C 174.495 174.495 175.184 -0.689 RESID 48 (G): CA 45.454 45.454 46.063 -0.610 RESID 48 (G): H 8.323 8.323 8.462 -0.139 RESID 49 (E): N 121.070 121.070 121.694 -0.624 RESID 49 (E): HA 4.417 4.417 4.498 -0.081 RESID 49 (E): C 177.226 177.226 178.254 -1.028 RESID 49 (E): CA 56.571 56.571 56.733 -0.162 RESID 49 (E): CB 29.666 29.666 29.772 -0.106 RESID 49 (E): H 8.483 8.483 7.865 0.618 RESID 50 (V): N 121.794 121.794 115.496 6.298 RESID 50 (V): HA 3.781 3.781 3.724 0.057 RESID 50 (V): C 176.860 176.860 177.864 -1.004 RESID 50 (V): CA 65.080 65.080 65.341 -0.261 RESID 50 (V): CB 32.253 32.253 31.185 1.068 RESID 50 (V): H 8.068 8.068 7.994 0.074 RESID 51 (K): N 120.593 120.593 119.312 1.281 RESID 51 (K): HA 4.207 4.207 4.099 0.108 RESID 51 (K): C 178.667 178.667 178.832 -0.165 RESID 51 (K): CA 59.335 59.335 59.025 0.310 RESID 51 (K): CB 32.258 32.258 31.631 0.627 RESID 51 (K): H 8.253 8.253 8.272 -0.019 RESID 52 (K): N 117.572 117.572 119.584 -2.012 RESID 52 (K): HA 4.168 4.168 4.066 0.102 RESID 52 (K): C 179.248 179.248 178.864 0.384 RESID 52 (K): CA 59.014 59.014 59.263 -0.249 RESID 52 (K): CB 32.180 32.180 32.150 0.030 RESID 52 (K): H 7.629 7.629 7.387 0.242 RESID 53 (V): N 119.059 119.059 118.047 1.012 RESID 53 (V): HA 3.792 3.792 3.693 0.099 RESID 53 (V): C 177.987 177.987 177.852 0.135 RESID 53 (V): CA 66.031 66.031 66.184 -0.153 RESID 53 (V): CB 31.371 31.371 31.105 0.266 RESID 53 (V): H 7.638 7.638 7.684 -0.046 RESID 54 (E): N 120.388 120.388 119.608 0.780 RESID 54 (E): HA 3.844 3.844 3.927 -0.083 RESID 54 (E): C 179.624 179.624 178.921 0.703 RESID 54 (E): CA 60.241 60.241 59.900 0.341 RESID 54 (E): CB 29.818 29.818 29.389 0.429 RESID 54 (E): H 8.603 8.603 7.586 1.017 RESID 55 (E): N 118.533 118.533 118.721 -0.188 RESID 55 (E): HA 4.089 4.089 4.036 0.053 RESID 55 (E): C 179.158 179.158 178.900 0.258 RESID 55 (E): CA 59.334 59.334 59.095 0.239 RESID 55 (E): CB 29.337 29.337 29.006 0.331 RESID 55 (E): H 7.904 7.904 7.678 0.226 RESID 56 (E): N 120.258 120.258 119.874 0.384 RESID 56 (E): HA 4.100 4.100 4.022 0.078 RESID 56 (E): C 179.867 179.867 179.062 0.805 RESID 56 (E): CA 59.663 59.663 58.986 0.677 RESID 56 (E): CB 30.050 30.050 29.409 0.641 RESID 56 (E): H 7.902 7.902 7.478 0.424 RESID 57 (V): N 121.168 121.168 120.219 0.949 RESID 57 (V): HA 3.568 3.568 3.573 -0.005 RESID 57 (V): C 176.994 176.994 177.423 -0.429 RESID 57 (V): CA 66.896 66.896 64.742 2.155 RESID 57 (V): CB 31.527 31.527 31.436 0.091 RESID 57 (V): H 8.613 8.613 7.514 1.099 RESID 58 (K): N 120.234 120.234 118.380 1.854 RESID 58 (K): HA 4.202 4.202 3.980 0.222 RESID 58 (K): C 179.131 179.131 178.843 0.288 RESID 58 (K): CA 59.587 59.587 59.764 -0.177 RESID 58 (K): CB 32.291 32.291 32.131 0.160 RESID 58 (K): H 7.810 7.810 7.489 0.321 RESID 59 (K): N 118.301 118.301 118.747 -0.446 RESID 59 (K): HA 4.093 4.093 4.019 0.074 RESID 59 (K): C 179.281 179.281 178.486 0.795 RESID 59 (K): CA 59.428 59.428 59.101 0.327 RESID 59 (K): CB 32.379 32.379 32.054 0.325 RESID 59 (K): H 7.876 7.876 7.345 0.531 RESID 60 (L): N 121.224 121.224 120.271 0.953 RESID 60 (L): HA 4.234 4.234 3.987 0.247 RESID 60 (L): C 178.636 178.636 178.684 -0.048 RESID 60 (L): CA 58.157 58.157 57.825 0.332 RESID 60 (L): CB 41.634 41.634 41.315 0.319 RESID 60 (L): H 7.893 7.893 7.552 0.341 RESID 61 (E): N 118.660 118.660 117.914 0.746 RESID 61 (E): HA 3.799 3.799 4.058 -0.259 RESID 61 (E): C 179.094 179.094 178.745 0.349 RESID 61 (E): CA 60.272 60.272 59.142 1.131 RESID 61 (E): CB 30.003 30.003 28.732 1.271 RESID 61 (E): H 8.644 8.644 7.802 0.842 RESID 62 (E): N 117.555 117.555 119.491 -1.936 RESID 62 (E): HA 3.996 3.996 4.024 -0.027 RESID 62 (E): C 178.940 178.940 179.148 -0.208 RESID 62 (E): CA 59.168 59.168 59.261 -0.093 RESID 62 (E): CB 29.547 29.547 29.172 0.375 RESID 62 (E): H 7.995 7.995 7.569 0.426 RESID 63 (E): N 119.097 119.097 118.344 0.753 RESID 63 (E): HA 4.029 4.029 4.148 -0.119 RESID 63 (E): C 179.890 179.890 178.974 0.916 RESID 63 (E): CA 59.341 59.341 58.666 0.675 RESID 63 (E): CB 29.667 29.667 29.058 0.609 RESID 63 (E): H 7.983 7.983 7.712 0.271 RESID 64 (I): N 118.247 118.247 119.675 -1.428 RESID 64 (I): HA 3.720 3.720 3.817 -0.097 RESID 64 (I): C 177.858 177.858 178.408 -0.550 RESID 64 (I): CA 64.496 64.496 64.540 -0.044 RESID 64 (I): CB 37.981 37.981 37.504 0.477 RESID 64 (I): H 8.261 8.261 7.225 1.036 RESID 65 (K): N 118.693 118.693 118.950 -0.257 RESID 65 (K): HA 4.098 4.098 4.198 -0.100 RESID 65 (K): C 177.244 177.244 177.859 -0.615 RESID 65 (K): CA 58.653 58.653 57.891 0.762 RESID 65 (K): CB 32.705 32.705 32.008 0.697 RESID 65 (K): H 7.661 7.661 7.561 0.100 RESID 66 (K): N 116.933 116.933 117.667 -0.734 RESID 66 (K): HA 4.338 4.338 4.161 0.177 RESID 66 (K): C 176.011 176.011 176.978 -0.967 RESID 66 (K): CA 56.459 56.459 57.413 -0.954 RESID 66 (K): CB 33.131 33.131 32.651 0.480 RESID 66 (K): H 7.261 7.261 7.527 -0.266 N HA C CA CB H RESID 3 (R): 4.623 0.049 0.155 -0.472 0.684 0.457 RESID 4 (V): -0.064 -0.030 -0.672 -0.016 0.996 0.568 RESID 5 (K): 1.576 0.174 0.441 -0.086 0.410 -0.061 RESID 6 (A): -2.000 0.122 1.113 -0.242 0.250 0.327 RESID 7 (L): 1.287 0.092 -0.219 -0.266 1.062 0.046 RESID 8 (E): 1.491 -0.204 0.991 0.685 0.736 0.561 RESID 9 (E): -0.814 -0.013 0.657 -0.121 0.016 0.467 RESID 10 (K): 1.791 0.050 0.281 0.206 0.276 0.377 RESID 11 (V): -1.978 -0.026 0.542 0.154 -0.079 0.776 RESID 12 (K): 3.695 0.285 0.775 0.230 -0.056 0.762 RESID 13 (A): -0.474 0.236 0.845 -0.309 -0.318 0.408 RESID 14 (L): -0.219 0.148 -0.253 -0.551 0.883 0.393 RESID 15 (E): 1.697 -0.025 -0.434 1.060 0.931 0.622 RESID 16 (E): -1.378 -0.066 0.289 -0.053 -0.153 0.266 RESID 17 (K): -0.284 -0.009 0.017 -0.349 0.482 0.078 RESID 18 (V): -2.073 -0.111 0.667 0.025 -0.056 0.625 RESID 19 (K): 1.206 -0.080 0.230 0.441 0.540 0.618 RESID 20 (A): -1.348 0.047 -0.581 -0.803 0.086 -0.176 RESID 21 (L): 3.504 0.013 0.775 -0.185 0.901 0.173 RESID 22 (G): 2.870 ----- 0.777 0.517 ----- 0.899 RESID 23 (G): 2.594 ----- 0.517 -1.083 ----- 0.033 RESID 24 (G): -2.584 ----- 0.566 -0.682 ----- 0.421 RESID 25 (G): -1.894 ----- 1.416 1.890 ----- 0.747 RESID 26 (R): 0.212 -0.120 -0.403 -0.581 0.131 0.295 RESID 27 (I): -0.520 -0.156 -0.479 0.018 0.622 -0.423 RESID 28 (E): 0.765 -0.038 0.315 0.167 0.057 -0.830 RESID 29 (E): -1.012 -0.003 0.346 0.500 0.149 -0.272 RESID 30 (L): -0.292 0.094 0.192 -0.109 -0.473 0.166 RESID 31 (K): 1.271 -0.238 0.105 1.264 0.445 0.768 RESID 32 (K): -0.379 0.109 0.499 -0.119 0.093 0.304 RESID 33 (K): 1.506 0.118 0.211 -0.351 -0.697 0.557 RESID 34 (Y): 0.658 -0.044 -1.697 -0.552 -0.304 1.052 RESID 35 (E): 1.205 -0.182 1.095 -0.328 0.101 0.221 RESID 36 (E): 0.083 -0.060 0.271 0.112 0.066 0.405 RESID 37 (L): 1.701 0.019 -0.646 -0.091 0.198 0.831 RESID 38 (K): 0.806 -0.285 -0.001 0.310 -0.009 0.627 RESID 39 (K): 0.115 0.007 -0.365 -0.898 -0.087 -0.420 RESID 40 (K): -0.719 -0.010 0.708 -0.352 0.191 0.455 RESID 41 (I): -0.215 -0.069 1.282 0.077 0.013 0.755 RESID 42 (E): 2.961 0.053 1.135 0.251 -0.792 0.149 RESID 43 (E): 1.236 0.094 0.247 -0.173 0.170 0.159 RESID 44 (L): -1.297 0.103 1.799 1.203 0.302 0.256 RESID 45 (G): -2.259 ----- 0.068 0.666 ----- -0.016 RESID 46 (G): -2.138 ----- 0.920 -0.139 ----- -0.276 RESID 47 (G): 3.298 ----- 0.268 0.835 ----- 0.415 RESID 48 (G): -0.152 ----- -0.689 -0.610 ----- -0.139 RESID 49 (E): -0.624 -0.081 -1.028 -0.162 -0.106 0.618 RESID 50 (V): 6.298 0.057 -1.004 -0.261 1.068 0.074 RESID 51 (K): 1.281 0.108 -0.165 0.310 0.627 -0.019 RESID 52 (K): -2.012 0.102 0.384 -0.249 0.030 0.242 RESID 53 (V): 1.012 0.099 0.135 -0.153 0.266 -0.046 RESID 54 (E): 0.780 -0.083 0.703 0.341 0.429 1.017 RESID 55 (E): -0.188 0.053 0.258 0.239 0.331 0.226 RESID 56 (E): 0.384 0.078 0.805 0.677 0.641 0.424 RESID 57 (V): 0.949 -0.005 -0.429 2.155 0.091 1.099 RESID 58 (K): 1.854 0.222 0.288 -0.177 0.160 0.321 RESID 59 (K): -0.446 0.074 0.795 0.327 0.325 0.531 RESID 60 (L): 0.953 0.247 -0.048 0.332 0.319 0.341 RESID 61 (E): 0.746 -0.259 0.349 1.131 1.271 0.842 RESID 62 (E): -1.936 -0.027 -0.208 -0.093 0.375 0.426 RESID 63 (E): 0.753 -0.119 0.916 0.675 0.609 0.271 RESID 64 (I): -1.428 -0.097 -0.550 -0.044 0.477 1.036 RESID 65 (K): -0.257 -0.100 -0.615 0.762 0.697 0.100 RESID 66 (K): -0.734 0.177 -0.967 -0.954 0.480 -0.266 DATA CS_STAT_INFO N RMS: 1.805 ppm Count: 64 Average Difference: -0.398 +/- 1.775 ppm DATA CS_STAT_INFO HA RMS: 0.174 ppm Count: 73 Average Difference: -0.059 +/- 0.164 ppm DATA CS_STAT_INFO C RMS: 0.694 ppm Count: 64 Average Difference: -0.214 +/- 0.665 ppm DATA CS_STAT_INFO CA RMS: 0.699 ppm Count: 65 Average Difference: -0.051 +/- 0.702 ppm DATA CS_STAT_INFO CB RMS: 0.508 ppm Count: 56 Average Difference: -0.283 +/- 0.426 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 64 Average Difference: -0.339 +/- 0.392 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.560 4.560 4.497 0.063 RESID 2 (S): CA 58.366 58.366 58.787 -0.421 RESID 3 (R): N 125.213 125.213 121.653 3.560 RESID 3 (R): HA 4.266 4.266 4.340 -0.074 RESID 3 (R): C 178.381 178.381 177.945 0.436 RESID 3 (R): CA 58.396 58.396 58.294 0.102 RESID 3 (R): CB 30.655 30.655 29.371 1.284 RESID 3 (R): H 8.874 8.874 8.484 0.390 RESID 4 (V): N 119.320 119.320 119.521 -0.201 RESID 4 (V): HA 3.798 3.798 3.752 0.046 RESID 4 (V): C 177.004 177.004 177.741 -0.737 RESID 4 (V): CA 65.515 65.515 65.570 -0.055 RESID 4 (V): CB 31.803 31.803 31.477 0.326 RESID 4 (V): H 8.112 8.112 8.065 0.047 RESID 5 (K): N 122.279 122.279 119.912 2.367 RESID 5 (K): HA 4.162 4.162 4.019 0.143 RESID 5 (K): C 178.547 178.547 177.986 0.561 RESID 5 (K): CA 58.758 58.758 58.817 -0.059 RESID 5 (K): CB 32.010 32.010 31.832 0.178 RESID 5 (K): H 7.847 7.847 7.737 0.110 RESID 6 (A): N 120.295 120.295 121.574 -1.279 RESID 6 (A): HA 4.211 4.211 4.038 0.173 RESID 6 (A): C 180.834 180.834 179.214 1.620 RESID 6 (A): CA 54.903 54.903 55.141 -0.238 RESID 6 (A): CB 18.132 18.132 18.011 0.121 RESID 6 (A): H 7.975 7.975 7.528 0.447 RESID 7 (L): N 119.570 119.570 118.388 1.182 RESID 7 (L): HA 4.172 4.172 4.077 0.095 RESID 7 (L): C 178.431 178.431 178.543 -0.112 RESID 7 (L): CA 57.679 57.679 57.982 -0.303 RESID 7 (L): CB 42.035 42.035 41.033 1.002 RESID 7 (L): H 7.650 7.650 7.575 0.075 RESID 8 (E): N 119.934 119.934 118.474 1.460 RESID 8 (E): HA 3.859 3.859 4.061 -0.202 RESID 8 (E): C 179.534 179.534 178.572 0.962 RESID 8 (E): CA 60.037 60.037 59.339 0.698 RESID 8 (E): CB 29.467 29.467 28.728 0.739 RESID 8 (E): H 8.411 8.411 7.835 0.576 RESID 9 (E): N 118.234 118.234 119.057 -0.823 RESID 9 (E): HA 4.060 4.060 4.069 -0.009 RESID 9 (E): C 179.596 179.596 178.883 0.713 RESID 9 (E): CA 59.330 59.330 59.443 -0.113 RESID 9 (E): CB 29.418 29.418 29.414 0.004 RESID 9 (E): H 8.206 8.206 7.742 0.464 RESID 10 (K): N 121.042 121.042 119.144 1.898 RESID 10 (K): HA 4.183 4.183 4.126 0.057 RESID 10 (K): C 179.380 179.380 179.057 0.323 RESID 10 (K): CA 59.325 59.325 59.141 0.184 RESID 10 (K): CB 32.409 32.409 32.114 0.295 RESID 10 (K): H 7.931 7.931 7.559 0.371 RESID 11 (V): N 118.662 118.662 120.460 -1.798 RESID 11 (V): HA 3.814 3.814 3.793 0.021 RESID 11 (V): C 178.845 178.845 178.232 0.613 RESID 11 (V): CA 66.988 66.988 66.860 0.128 RESID 11 (V): CB 31.654 31.654 31.651 0.003 RESID 11 (V): H 8.371 8.371 7.593 0.778 RESID 12 (K): N 123.188 123.188 119.534 3.654 RESID 12 (K): HA 4.226 4.226 3.928 0.298 RESID 12 (K): C 179.098 179.098 178.275 0.823 RESID 12 (K): CA 59.483 59.483 59.193 0.290 RESID 12 (K): CB 32.206 32.206 32.210 -0.004 RESID 12 (K): H 8.276 8.276 7.492 0.784 RESID 13 (A): N 121.169 121.169 121.764 -0.595 RESID 13 (A): HA 4.258 4.258 4.072 0.186 RESID 13 (A): C 180.169 180.169 179.809 0.360 RESID 13 (A): CA 54.636 54.636 54.768 -0.132 RESID 13 (A): CB 18.107 18.107 18.283 -0.176 RESID 13 (A): H 7.829 7.829 7.432 0.397 RESID 14 (L): N 118.104 118.104 118.156 -0.052 RESID 14 (L): HA 4.156 4.156 4.008 0.148 RESID 14 (L): C 177.614 177.614 178.002 -0.388 RESID 14 (L): CA 56.605 56.605 57.181 -0.576 RESID 14 (L): CB 42.795 42.795 41.967 0.828 RESID 14 (L): H 7.781 7.781 7.426 0.355 RESID 15 (E): N 120.632 120.632 118.226 2.406 RESID 15 (E): HA 3.367 3.367 3.407 -0.040 RESID 15 (E): C 178.243 178.243 178.251 -0.008 RESID 15 (E): CA 60.586 60.586 59.816 0.770 RESID 15 (E): CB 29.829 29.829 29.218 0.611 RESID 15 (E): H 7.873 7.873 7.466 0.407 RESID 16 (E): N 115.775 115.775 116.890 -1.115 RESID 16 (E): HA 3.959 3.959 3.998 -0.039 RESID 16 (E): C 179.006 179.006 178.481 0.525 RESID 16 (E): CA 59.092 59.092 59.093 -0.001 RESID 16 (E): CB 29.353 29.353 28.959 0.394 RESID 16 (E): H 7.926 7.926 7.857 0.069 RESID 17 (K): N 118.801 118.801 118.990 -0.189 RESID 17 (K): HA 4.094 4.094 4.091 0.003 RESID 17 (K): C 178.853 178.853 178.508 0.345 RESID 17 (K): CA 58.471 58.471 58.925 -0.454 RESID 17 (K): CB 32.362 32.362 31.893 0.469 RESID 17 (K): H 7.518 7.518 7.733 -0.215 RESID 18 (V): N 118.034 118.034 119.643 -1.609 RESID 18 (V): HA 3.512 3.512 3.688 -0.176 RESID 18 (V): C 178.362 178.362 177.595 0.767 RESID 18 (V): CA 66.019 66.019 66.397 -0.378 RESID 18 (V): CB 31.649 31.649 31.695 -0.045 RESID 18 (V): H 8.048 8.048 7.189 0.859 RESID 19 (K): N 118.427 118.427 117.840 0.587 RESID 19 (K): HA 4.010 4.010 4.213 -0.203 RESID 19 (K): C 177.706 177.706 177.346 0.360 RESID 19 (K): CA 58.985 58.985 58.447 0.538 RESID 19 (K): CB 32.424 32.424 31.979 0.445 RESID 19 (K): H 8.008 8.008 7.381 0.627 RESID 20 (A): N 119.177 119.177 120.625 -1.448 RESID 20 (A): HA 4.316 4.316 4.218 0.098 RESID 20 (A): C 178.269 178.269 179.455 -1.186 RESID 20 (A): CA 52.631 52.631 54.117 -1.486 RESID 20 (A): CB 19.133 19.133 18.706 0.427 RESID 20 (A): H 7.259 7.259 7.447 -0.188 RESID 21 (L): N 118.596 118.596 113.872 4.724 RESID 21 (L): HA 4.261 4.261 4.184 0.077 RESID 21 (L): C 177.732 177.732 176.962 0.770 RESID 21 (L): CA 55.657 55.657 55.742 -0.085 RESID 21 (L): CB 43.133 43.133 42.235 0.898 RESID 21 (L): H 7.373 7.373 7.309 0.064 RESID 22 (G): N 107.926 107.926 105.014 2.912 RESID 22 (G): C 173.362 173.362 172.737 0.625 RESID 22 (G): CA 45.197 45.197 44.505 0.692 RESID 22 (G): H 8.144 8.144 7.153 0.991 RESID 23 (G): N 108.242 108.242 106.527 1.715 RESID 23 (G): C 174.110 174.110 172.984 1.126 RESID 23 (G): CA 44.684 44.684 45.366 -0.682 RESID 23 (G): H 8.157 8.157 8.006 0.151 RESID 24 (G): N 106.969 106.969 110.010 -3.041 RESID 24 (G): C 175.172 175.172 174.768 0.404 RESID 24 (G): CA 44.439 44.439 45.127 -0.688 RESID 24 (G): H 8.466 8.466 8.433 0.033 RESID 25 (G): N 108.946 108.946 113.882 -4.936 RESID 25 (G): C 176.321 176.321 175.492 0.829 RESID 25 (G): CA 47.099 47.099 45.406 1.693 RESID 25 (G): H 8.618 8.618 8.093 0.525 RESID 26 (R): N 123.559 123.559 124.135 -0.576 RESID 26 (R): HA 4.279 4.279 4.066 0.213 RESID 26 (R): C 178.076 178.076 178.337 -0.261 RESID 26 (R): CA 57.915 57.915 58.663 -0.748 RESID 26 (R): CB 29.910 29.910 30.091 -0.181 RESID 26 (R): H 8.789 8.789 8.184 0.605 RESID 27 (I): N 118.726 118.726 119.510 -0.784 RESID 27 (I): HA 3.786 3.786 3.785 0.001 RESID 27 (I): C 177.639 177.639 178.022 -0.383 RESID 27 (I): CA 63.624 63.624 64.682 -1.058 RESID 27 (I): CB 36.955 36.955 37.448 -0.493 RESID 27 (I): H 7.762 7.762 7.914 -0.152 RESID 28 (E): N 119.843 119.843 119.309 0.534 RESID 28 (E): HA 4.013 4.013 4.009 0.004 RESID 28 (E): C 179.447 179.447 178.980 0.467 RESID 28 (E): CA 59.583 59.583 60.138 -0.555 RESID 28 (E): CB 29.060 29.060 29.422 -0.361 RESID 28 (E): H 7.867 7.867 8.458 -0.591 RESID 29 (E): N 118.447 118.447 119.369 -0.922 RESID 29 (E): HA 4.087 4.087 4.044 0.043 RESID 29 (E): C 179.310 179.310 178.912 0.398 RESID 29 (E): CA 59.280 59.280 58.919 0.360 RESID 29 (E): CB 29.336 29.336 28.917 0.419 RESID 29 (E): H 7.755 7.755 8.545 -0.790 RESID 30 (L): N 121.135 121.135 120.722 0.413 RESID 30 (L): HA 4.096 4.096 3.993 0.103 RESID 30 (L): C 178.928 178.928 178.700 0.228 RESID 30 (L): CA 58.105 58.105 58.245 -0.140 RESID 30 (L): CB 41.680 41.680 42.069 -0.389 RESID 30 (L): H 7.785 7.785 7.582 0.203 RESID 31 (K): N 119.130 119.130 117.789 1.341 RESID 31 (K): HA 3.870 3.870 4.138 -0.268 RESID 31 (K): C 179.104 179.104 179.028 0.076 RESID 31 (K): CA 60.716 60.716 59.353 1.363 RESID 31 (K): CB 32.256 32.256 31.857 0.399 RESID 31 (K): H 8.413 8.413 7.555 0.858 RESID 32 (K): N 119.200 119.200 119.405 -0.205 RESID 32 (K): HA 4.102 4.102 4.005 0.097 RESID 32 (K): C 179.420 179.420 179.043 0.377 RESID 32 (K): CA 59.457 59.457 59.439 0.018 RESID 32 (K): CB 32.266 32.266 32.142 0.124 RESID 32 (K): H 7.826 7.826 7.557 0.269 RESID 33 (K): N 120.322 120.322 119.236 1.086 RESID 33 (K): HA 4.163 4.163 4.054 0.109 RESID 33 (K): C 179.174 179.174 178.909 0.265 RESID 33 (K): CA 58.748 58.748 59.043 -0.295 RESID 33 (K): CB 31.739 31.739 32.218 -0.479 RESID 33 (K): H 8.003 8.003 7.593 0.410 RESID 34 (Y): N 120.223 120.223 117.626 2.597 RESID 34 (Y): HA 4.056 4.056 4.171 -0.115 RESID 34 (Y): C 176.356 176.356 177.766 -1.410 RESID 34 (Y): CA 61.055 61.055 61.258 -0.203 RESID 34 (Y): CB 38.027 38.027 38.095 -0.068 RESID 34 (Y): H 8.614 8.614 7.477 1.137 RESID 35 (E): N 118.813 118.813 117.117 1.696 RESID 35 (E): HA 3.725 3.725 3.925 -0.200 RESID 35 (E): C 179.787 179.787 178.700 1.087 RESID 35 (E): CA 59.439 59.439 60.069 -0.630 RESID 35 (E): CB 29.128 29.128 29.036 0.092 RESID 35 (E): H 8.103 8.103 7.889 0.214 RESID 36 (E): N 119.670 119.670 119.685 -0.015 RESID 36 (E): HA 4.014 4.014 4.093 -0.079 RESID 36 (E): C 179.295 179.295 179.064 0.231 RESID 36 (E): CA 59.263 59.263 59.254 0.009 RESID 36 (E): CB 29.569 29.569 29.506 0.063 RESID 36 (E): H 8.028 8.028 7.600 0.428 RESID 37 (L): N 121.416 121.416 119.272 2.144 RESID 37 (L): HA 4.019 4.019 3.996 0.023 RESID 37 (L): C 178.277 178.277 179.130 -0.853 RESID 37 (L): CA 57.840 57.840 58.121 -0.281 RESID 37 (L): CB 41.629 41.629 41.436 0.193 RESID 37 (L): H 8.176 8.176 7.442 0.734 RESID 38 (K): N 118.998 118.998 118.635 0.363 RESID 38 (K): HA 3.660 3.660 3.929 -0.269 RESID 38 (K): C 178.923 178.923 179.070 -0.147 RESID 38 (K): CA 60.400 60.400 59.946 0.454 RESID 38 (K): CB 32.062 32.062 32.050 0.012 RESID 38 (K): H 8.260 8.260 7.664 0.596 RESID 39 (K): N 118.070 118.070 119.397 -1.327 RESID 39 (K): HA 4.080 4.080 4.037 0.043 RESID 39 (K): C 178.687 178.687 178.815 -0.128 RESID 39 (K): CA 58.936 58.936 59.528 -0.592 RESID 39 (K): CB 32.149 32.149 32.346 -0.197 RESID 39 (K): H 7.380 7.380 7.548 -0.168 RESID 40 (K): N 118.894 118.894 119.578 -0.684 RESID 40 (K): HA 4.059 4.059 4.046 0.013 RESID 40 (K): C 179.758 179.758 178.948 0.810 RESID 40 (K): CA 59.062 59.062 59.545 -0.483 RESID 40 (K): CB 32.388 32.388 32.365 0.023 RESID 40 (K): H 7.919 7.919 7.352 0.567 RESID 41 (I): N 118.270 118.270 118.459 -0.189 RESID 41 (I): HA 3.697 3.697 3.767 -0.070 RESID 41 (I): C 178.211 178.211 176.974 1.237 RESID 41 (I): CA 64.714 64.714 64.655 0.059 RESID 41 (I): CB 37.839 37.839 37.773 0.066 RESID 41 (I): H 8.199 8.199 7.456 0.743 RESID 42 (E): N 120.117 120.117 117.316 2.801 RESID 42 (E): HA 4.091 4.091 4.080 0.011 RESID 42 (E): C 178.736 178.736 177.280 1.456 RESID 42 (E): CA 58.880 58.880 58.460 0.420 RESID 42 (E): CB 29.391 29.391 29.984 -0.593 RESID 42 (E): H 7.738 7.738 7.497 0.241 RESID 43 (E): N 117.194 117.194 116.880 0.314 RESID 43 (E): HA 4.299 4.299 4.184 0.115 RESID 43 (E): C 177.658 177.658 177.377 0.281 RESID 43 (E): CA 56.793 56.793 56.696 0.097 RESID 43 (E): CB 29.933 29.933 30.151 -0.218 RESID 43 (E): H 7.698 7.698 7.567 0.131 RESID 44 (L): N 120.812 120.812 121.894 -1.082 RESID 44 (L): HA 4.239 4.239 4.092 0.147 RESID 44 (L): C 178.682 178.682 177.583 1.099 RESID 44 (L): CA 56.496 56.496 55.667 0.829 RESID 44 (L): CB 42.647 42.647 41.687 0.960 RESID 44 (L): H 7.593 7.593 7.487 0.106 RESID 45 (G): N 108.681 108.681 111.403 -2.722 RESID 45 (G): C 174.957 174.957 174.059 0.898 RESID 45 (G): CA 46.086 46.086 45.315 0.771 RESID 45 (G): H 8.234 8.234 8.352 -0.118 RESID 46 (G): N 108.057 108.057 106.851 1.206 RESID 46 (G): C 174.777 174.777 174.022 0.755 RESID 46 (G): CA 45.364 45.364 44.225 1.139 RESID 46 (G): H 8.182 8.182 7.712 0.470 RESID 47 (G): N 108.494 108.494 109.202 -0.708 RESID 47 (G): C 174.572 174.572 174.062 0.510 RESID 47 (G): CA 45.155 45.155 45.108 0.047 RESID 47 (G): H 8.087 8.087 8.176 -0.089 RESID 48 (G): N 108.285 108.285 108.643 -0.358 RESID 48 (G): C 174.495 174.495 173.347 1.148 RESID 48 (G): CA 45.454 45.454 45.119 0.335 RESID 48 (G): H 8.323 8.323 8.523 -0.200 RESID 49 (E): N 121.070 121.070 119.707 1.363 RESID 49 (E): HA 4.417 4.417 4.478 -0.061 RESID 49 (E): C 177.226 177.226 178.008 -0.782 RESID 49 (E): CA 56.571 56.571 56.940 -0.369 RESID 49 (E): CB 29.666 29.666 30.046 -0.380 RESID 49 (E): H 8.483 8.483 8.301 0.182 RESID 50 (V): N 121.794 121.794 119.671 2.123 RESID 50 (V): HA 3.781 3.781 3.732 0.049 RESID 50 (V): C 176.860 176.860 177.149 -0.289 RESID 50 (V): CA 65.080 65.080 65.573 -0.493 RESID 50 (V): CB 32.253 32.253 31.050 1.203 RESID 50 (V): H 8.068 8.068 7.892 0.176 RESID 51 (K): N 120.593 120.593 117.940 2.653 RESID 51 (K): HA 4.207 4.207 4.419 -0.212 RESID 51 (K): C 178.667 178.667 178.771 -0.104 RESID 51 (K): CA 59.335 59.335 58.832 0.503 RESID 51 (K): CB 32.258 32.258 31.462 0.796 RESID 51 (K): H 8.253 8.253 8.373 -0.120 RESID 52 (K): N 117.572 117.572 120.233 -2.661 RESID 52 (K): HA 4.168 4.168 4.122 0.046 RESID 52 (K): C 179.248 179.248 178.984 0.264 RESID 52 (K): CA 59.014 59.014 59.005 0.009 RESID 52 (K): CB 32.180 32.180 32.214 -0.034 RESID 52 (K): H 7.629 7.629 7.242 0.387 RESID 53 (V): N 119.059 119.059 119.116 -0.057 RESID 53 (V): HA 3.792 3.792 3.602 0.190 RESID 53 (V): C 177.987 177.987 177.495 0.492 RESID 53 (V): CA 66.031 66.031 66.828 -0.797 RESID 53 (V): CB 31.371 31.371 31.817 -0.446 RESID 53 (V): H 7.638 7.638 7.602 0.036 RESID 54 (E): N 120.388 120.388 119.335 1.053 RESID 54 (E): HA 3.844 3.844 3.909 -0.065 RESID 54 (E): C 179.624 179.624 178.823 0.801 RESID 54 (E): CA 60.241 60.241 59.782 0.459 RESID 54 (E): CB 29.818 29.818 29.211 0.607 RESID 54 (E): H 8.603 8.603 7.607 0.996 RESID 55 (E): N 118.533 118.533 118.902 -0.369 RESID 55 (E): HA 4.089 4.089 4.096 -0.007 RESID 55 (E): C 179.158 179.158 178.933 0.225 RESID 55 (E): CA 59.334 59.334 58.989 0.345 RESID 55 (E): CB 29.337 29.337 29.475 -0.138 RESID 55 (E): H 7.904 7.904 7.574 0.330 RESID 56 (E): N 120.258 120.258 119.520 0.738 RESID 56 (E): HA 4.100 4.100 4.028 0.072 RESID 56 (E): C 179.867 179.867 179.326 0.541 RESID 56 (E): CA 59.663 59.663 59.324 0.339 RESID 56 (E): CB 30.050 30.050 29.474 0.576 RESID 56 (E): H 7.902 7.902 7.508 0.394 RESID 57 (V): N 121.168 121.168 120.129 1.039 RESID 57 (V): HA 3.568 3.568 3.638 -0.070 RESID 57 (V): C 176.994 176.994 177.381 -0.387 RESID 57 (V): CA 66.896 66.896 64.563 2.333 RESID 57 (V): CB 31.527 31.527 31.451 0.076 RESID 57 (V): H 8.613 8.613 7.553 1.060 RESID 58 (K): N 120.234 120.234 119.211 1.023 RESID 58 (K): HA 4.202 4.202 3.939 0.263 RESID 58 (K): C 179.131 179.131 179.229 -0.098 RESID 58 (K): CA 59.587 59.587 59.523 0.064 RESID 58 (K): CB 32.291 32.291 31.966 0.325 RESID 58 (K): H 7.810 7.810 7.465 0.345 RESID 59 (K): N 118.301 118.301 118.360 -0.059 RESID 59 (K): HA 4.093 4.093 4.025 0.068 RESID 59 (K): C 179.281 179.281 178.530 0.751 RESID 59 (K): CA 59.428 59.428 59.113 0.315 RESID 59 (K): CB 32.379 32.379 32.106 0.273 RESID 59 (K): H 7.876 7.876 7.459 0.417 RESID 60 (L): N 121.224 121.224 120.298 0.926 RESID 60 (L): HA 4.234 4.234 3.958 0.276 RESID 60 (L): C 178.636 178.636 178.655 -0.019 RESID 60 (L): CA 58.157 58.157 57.732 0.425 RESID 60 (L): CB 41.634 41.634 41.226 0.408 RESID 60 (L): H 7.893 7.893 7.678 0.215 RESID 61 (E): N 118.660 118.660 117.897 0.763 RESID 61 (E): HA 3.799 3.799 4.027 -0.228 RESID 61 (E): C 179.094 179.094 178.692 0.402 RESID 61 (E): CA 60.272 60.272 59.271 1.001 RESID 61 (E): CB 30.003 30.003 28.757 1.246 RESID 61 (E): H 8.644 8.644 7.787 0.857 RESID 62 (E): N 117.555 117.555 119.392 -1.837 RESID 62 (E): HA 3.996 3.996 4.028 -0.032 RESID 62 (E): C 178.940 178.940 179.173 -0.233 RESID 62 (E): CA 59.168 59.168 59.260 -0.092 RESID 62 (E): CB 29.547 29.547 29.221 0.326 RESID 62 (E): H 7.995 7.995 7.560 0.435 RESID 63 (E): N 119.097 119.097 118.451 0.646 RESID 63 (E): HA 4.029 4.029 4.153 -0.124 RESID 63 (E): C 179.890 179.890 178.918 0.972 RESID 63 (E): CA 59.341 59.341 58.798 0.543 RESID 63 (E): CB 29.667 29.667 29.158 0.509 RESID 63 (E): H 7.983 7.983 7.593 0.390 RESID 64 (I): N 118.247 118.247 119.445 -1.198 RESID 64 (I): HA 3.720 3.720 3.767 -0.047 RESID 64 (I): C 177.858 177.858 178.577 -0.719 RESID 64 (I): CA 64.496 64.496 64.518 -0.022 RESID 64 (I): CB 37.981 37.981 37.504 0.477 RESID 64 (I): H 8.261 8.261 7.182 1.079 RESID 65 (K): N 118.693 118.693 119.404 -0.711 RESID 65 (K): HA 4.098 4.098 4.126 -0.028 RESID 65 (K): C 177.244 177.244 177.486 -0.242 RESID 65 (K): CA 58.653 58.653 58.857 -0.204 RESID 65 (K): CB 32.705 32.705 32.136 0.569 RESID 65 (K): H 7.661 7.661 7.603 0.058 RESID 66 (K): N 116.933 116.933 116.634 0.299 RESID 66 (K): HA 4.338 4.338 4.154 0.184 RESID 66 (K): C 176.011 176.011 176.816 -0.805 RESID 66 (K): CA 56.459 56.459 57.558 -1.099 RESID 66 (K): CB 33.131 33.131 32.555 0.576 RESID 66 (K): H 7.261 7.261 7.575 -0.314 N HA C CA CB H RESID 3 (R): 3.560 -0.074 0.436 0.102 1.284 0.390 RESID 4 (V): -0.201 0.046 -0.737 -0.055 0.326 0.047 RESID 5 (K): 2.367 0.143 0.561 -0.059 0.178 0.110 RESID 6 (A): -1.279 0.173 1.620 -0.238 0.121 0.447 RESID 7 (L): 1.182 0.095 -0.112 -0.303 1.002 0.075 RESID 8 (E): 1.460 -0.202 0.962 0.698 0.739 0.576 RESID 9 (E): -0.823 -0.009 0.713 -0.113 0.004 0.464 RESID 10 (K): 1.898 0.057 0.323 0.184 0.295 0.371 RESID 11 (V): -1.798 0.021 0.613 0.128 0.003 0.778 RESID 12 (K): 3.654 0.298 0.823 0.290 -0.004 0.784 RESID 13 (A): -0.595 0.186 0.360 -0.132 -0.176 0.397 RESID 14 (L): -0.052 0.148 -0.388 -0.576 0.828 0.355 RESID 15 (E): 2.406 -0.040 -0.008 0.770 0.611 0.407 RESID 16 (E): -1.115 -0.039 0.525 -0.001 0.394 0.069 RESID 17 (K): -0.189 0.003 0.345 -0.454 0.469 -0.215 RESID 18 (V): -1.609 -0.176 0.767 -0.378 -0.045 0.859 RESID 19 (K): 0.587 -0.203 0.360 0.538 0.445 0.627 RESID 20 (A): -1.448 0.098 -1.186 -1.486 0.427 -0.188 RESID 21 (L): 4.724 0.077 0.770 -0.085 0.898 0.064 RESID 22 (G): 2.912 ----- 0.625 0.692 ----- 0.991 RESID 23 (G): 1.715 ----- 1.126 -0.682 ----- 0.151 RESID 24 (G): -3.041 ----- 0.404 -0.688 ----- 0.033 RESID 25 (G): -4.936 ----- 0.829 1.693 ----- 0.525 RESID 26 (R): -0.576 0.213 -0.261 -0.748 -0.181 0.605 RESID 27 (I): -0.784 0.001 -0.383 -1.058 -0.493 -0.152 RESID 28 (E): 0.534 0.004 0.467 -0.555 -0.361 -0.591 RESID 29 (E): -0.922 0.043 0.398 0.360 0.419 -0.790 RESID 30 (L): 0.413 0.103 0.228 -0.140 -0.389 0.203 RESID 31 (K): 1.341 -0.268 0.076 1.363 0.399 0.858 RESID 32 (K): -0.205 0.097 0.377 0.018 0.124 0.269 RESID 33 (K): 1.086 0.109 0.265 -0.295 -0.479 0.410 RESID 34 (Y): 2.597 -0.115 -1.410 -0.203 -0.068 1.137 RESID 35 (E): 1.696 -0.200 1.087 -0.630 0.092 0.214 RESID 36 (E): -0.015 -0.079 0.231 0.009 0.063 0.428 RESID 37 (L): 2.144 0.023 -0.853 -0.281 0.193 0.734 RESID 38 (K): 0.363 -0.269 -0.147 0.454 0.012 0.596 RESID 39 (K): -1.327 0.043 -0.128 -0.592 -0.197 -0.168 RESID 40 (K): -0.684 0.013 0.810 -0.483 0.023 0.567 RESID 41 (I): -0.189 -0.070 1.237 0.059 0.066 0.743 RESID 42 (E): 2.801 0.011 1.456 0.420 -0.593 0.241 RESID 43 (E): 0.314 0.115 0.281 0.097 -0.218 0.131 RESID 44 (L): -1.082 0.147 1.099 0.829 0.960 0.106 RESID 45 (G): -2.722 ----- 0.898 0.771 ----- -0.118 RESID 46 (G): 1.206 ----- 0.755 1.139 ----- 0.470 RESID 47 (G): -0.708 ----- 0.510 0.047 ----- -0.089 RESID 48 (G): -0.358 ----- 1.148 0.335 ----- -0.200 RESID 49 (E): 1.363 -0.061 -0.782 -0.369 -0.380 0.182 RESID 50 (V): 2.123 0.049 -0.289 -0.493 1.203 0.176 RESID 51 (K): 2.653 -0.212 -0.104 0.503 0.796 -0.120 RESID 52 (K): -2.661 0.046 0.264 0.009 -0.034 0.387 RESID 53 (V): -0.057 0.190 0.492 -0.797 -0.446 0.036 RESID 54 (E): 1.053 -0.065 0.801 0.459 0.607 0.996 RESID 55 (E): -0.369 -0.007 0.225 0.345 -0.138 0.330 RESID 56 (E): 0.738 0.072 0.541 0.339 0.576 0.394 RESID 57 (V): 1.039 -0.070 -0.387 2.333 0.076 1.060 RESID 58 (K): 1.023 0.263 -0.098 0.064 0.325 0.345 RESID 59 (K): -0.059 0.068 0.751 0.315 0.273 0.417 RESID 60 (L): 0.926 0.276 -0.019 0.425 0.408 0.215 RESID 61 (E): 0.763 -0.228 0.402 1.001 1.246 0.857 RESID 62 (E): -1.837 -0.032 -0.233 -0.092 0.326 0.435 RESID 63 (E): 0.646 -0.124 0.972 0.543 0.509 0.390 RESID 64 (I): -1.198 -0.047 -0.719 -0.022 0.477 1.079 RESID 65 (K): -0.711 -0.028 -0.242 -0.204 0.569 0.058 RESID 66 (K): 0.299 0.184 -0.805 -1.099 0.576 -0.314 DATA CS_STAT_INFO N RMS: 1.751 ppm Count: 64 Average Difference: -0.313 +/- 1.737 ppm DATA CS_STAT_INFO HA RMS: 0.170 ppm Count: 73 Average Difference: -0.043 +/- 0.166 ppm DATA CS_STAT_INFO C RMS: 0.692 ppm Count: 64 Average Difference: -0.291 +/- 0.633 ppm DATA CS_STAT_INFO CA RMS: 0.648 ppm Count: 65 Average Difference: -0.055 +/- 0.651 ppm DATA CS_STAT_INFO CB RMS: 0.517 ppm Count: 56 Average Difference: -0.252 +/- 0.455 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 64 Average Difference: -0.323 +/- 0.397 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.560 4.560 4.481 0.079 RESID 2 (S): CA 58.366 58.366 58.388 -0.022 RESID 3 (R): N 125.213 125.213 122.694 2.519 RESID 3 (R): HA 4.266 4.266 4.379 -0.113 RESID 3 (R): C 178.381 178.381 178.089 0.292 RESID 3 (R): CA 58.396 58.396 58.467 -0.071 RESID 3 (R): CB 30.655 30.655 29.479 1.176 RESID 3 (R): H 8.874 8.874 8.460 0.414 RESID 4 (V): N 119.320 119.320 120.302 -0.982 RESID 4 (V): HA 3.798 3.798 3.815 -0.017 RESID 4 (V): C 177.004 177.004 177.699 -0.695 RESID 4 (V): CA 65.515 65.515 66.207 -0.692 RESID 4 (V): CB 31.803 31.803 31.400 0.403 RESID 4 (V): H 8.112 8.112 8.224 -0.112 RESID 5 (K): N 122.279 122.279 120.818 1.461 RESID 5 (K): HA 4.162 4.162 4.066 0.096 RESID 5 (K): C 178.547 178.547 178.146 0.401 RESID 5 (K): CA 58.758 58.758 58.840 -0.082 RESID 5 (K): CB 32.010 32.010 31.753 0.257 RESID 5 (K): H 7.847 7.847 8.347 -0.500 RESID 6 (A): N 120.295 120.295 121.707 -1.412 RESID 6 (A): HA 4.211 4.211 4.089 0.122 RESID 6 (A): C 180.834 180.834 179.450 1.384 RESID 6 (A): CA 54.903 54.903 54.835 0.068 RESID 6 (A): CB 18.132 18.132 18.151 -0.019 RESID 6 (A): H 7.975 7.975 7.479 0.496 RESID 7 (L): N 119.570 119.570 118.332 1.238 RESID 7 (L): HA 4.172 4.172 4.057 0.115 RESID 7 (L): C 178.431 178.431 178.502 -0.071 RESID 7 (L): CA 57.679 57.679 57.889 -0.210 RESID 7 (L): CB 42.035 42.035 41.097 0.938 RESID 7 (L): H 7.650 7.650 7.644 0.006 RESID 8 (E): N 119.934 119.934 118.481 1.453 RESID 8 (E): HA 3.859 3.859 4.068 -0.209 RESID 8 (E): C 179.534 179.534 178.456 1.078 RESID 8 (E): CA 60.037 60.037 59.322 0.715 RESID 8 (E): CB 29.467 29.467 28.706 0.760 RESID 8 (E): H 8.411 8.411 7.885 0.526 RESID 9 (E): N 118.234 118.234 119.229 -0.995 RESID 9 (E): HA 4.060 4.060 4.051 0.009 RESID 9 (E): C 179.596 179.596 178.954 0.642 RESID 9 (E): CA 59.330 59.330 59.278 0.052 RESID 9 (E): CB 29.418 29.418 29.374 0.044 RESID 9 (E): H 8.206 8.206 7.699 0.507 RESID 10 (K): N 121.042 121.042 119.007 2.035 RESID 10 (K): HA 4.183 4.183 4.146 0.037 RESID 10 (K): C 179.380 179.380 179.110 0.270 RESID 10 (K): CA 59.325 59.325 59.112 0.213 RESID 10 (K): CB 32.409 32.409 32.193 0.216 RESID 10 (K): H 7.931 7.931 7.565 0.366 RESID 11 (V): N 118.662 118.662 120.105 -1.443 RESID 11 (V): HA 3.814 3.814 3.821 -0.007 RESID 11 (V): C 178.845 178.845 178.076 0.769 RESID 11 (V): CA 66.988 66.988 66.235 0.753 RESID 11 (V): CB 31.654 31.654 31.670 -0.016 RESID 11 (V): H 8.371 8.371 7.577 0.794 RESID 12 (K): N 123.188 123.188 119.595 3.593 RESID 12 (K): HA 4.226 4.226 3.943 0.283 RESID 12 (K): C 179.098 179.098 178.403 0.695 RESID 12 (K): CA 59.483 59.483 59.367 0.116 RESID 12 (K): CB 32.206 32.206 32.351 -0.145 RESID 12 (K): H 8.276 8.276 7.526 0.750 RESID 13 (A): N 121.169 121.169 121.946 -0.777 RESID 13 (A): HA 4.258 4.258 4.221 0.037 RESID 13 (A): C 180.169 180.169 179.592 0.577 RESID 13 (A): CA 54.636 54.636 54.729 -0.093 RESID 13 (A): CB 18.107 18.107 18.406 -0.299 RESID 13 (A): H 7.829 7.829 7.440 0.389 RESID 14 (L): N 118.104 118.104 118.309 -0.205 RESID 14 (L): HA 4.156 4.156 4.009 0.147 RESID 14 (L): C 177.614 177.614 177.815 -0.201 RESID 14 (L): CA 56.605 56.605 57.115 -0.510 RESID 14 (L): CB 42.795 42.795 41.898 0.897 RESID 14 (L): H 7.781 7.781 7.391 0.390 RESID 15 (E): N 120.632 120.632 118.902 1.730 RESID 15 (E): HA 3.367 3.367 3.366 0.001 RESID 15 (E): C 178.243 178.243 178.679 -0.436 RESID 15 (E): CA 60.586 60.586 59.573 1.013 RESID 15 (E): CB 29.829 29.829 29.027 0.802 RESID 15 (E): H 7.873 7.873 7.309 0.564 RESID 16 (E): N 115.775 115.775 117.143 -1.368 RESID 16 (E): HA 3.959 3.959 3.994 -0.035 RESID 16 (E): C 179.006 179.006 178.691 0.315 RESID 16 (E): CA 59.092 59.092 58.806 0.286 RESID 16 (E): CB 29.353 29.353 29.397 -0.044 RESID 16 (E): H 7.926 7.926 7.696 0.230 RESID 17 (K): N 118.801 118.801 119.270 -0.469 RESID 17 (K): HA 4.094 4.094 4.055 0.039 RESID 17 (K): C 178.853 178.853 178.337 0.516 RESID 17 (K): CA 58.471 58.471 58.777 -0.306 RESID 17 (K): CB 32.362 32.362 31.898 0.464 RESID 17 (K): H 7.518 7.518 7.465 0.053 RESID 18 (V): N 118.034 118.034 119.224 -1.190 RESID 18 (V): HA 3.512 3.512 3.752 -0.240 RESID 18 (V): C 178.362 178.362 178.432 -0.070 RESID 18 (V): CA 66.019 66.019 65.151 0.868 RESID 18 (V): CB 31.649 31.649 31.410 0.239 RESID 18 (V): H 8.048 8.048 7.441 0.607 RESID 19 (K): N 118.427 118.427 120.231 -1.804 RESID 19 (K): HA 4.010 4.010 4.084 -0.074 RESID 19 (K): C 177.706 177.706 178.138 -0.432 RESID 19 (K): CA 58.985 58.985 59.148 -0.163 RESID 19 (K): CB 32.424 32.424 31.635 0.789 RESID 19 (K): H 8.008 8.008 7.625 0.383 RESID 20 (A): N 119.177 119.177 120.233 -1.056 RESID 20 (A): HA 4.316 4.316 4.288 0.028 RESID 20 (A): C 178.269 178.269 178.330 -0.061 RESID 20 (A): CA 52.631 52.631 52.922 -0.291 RESID 20 (A): CB 19.133 19.133 18.618 0.515 RESID 20 (A): H 7.259 7.259 7.445 -0.186 RESID 21 (L): N 118.596 118.596 117.430 1.166 RESID 21 (L): HA 4.261 4.261 4.071 0.190 RESID 21 (L): C 177.732 177.732 177.235 0.497 RESID 21 (L): CA 55.657 55.657 56.144 -0.486 RESID 21 (L): CB 43.133 43.133 42.367 0.766 RESID 21 (L): H 7.373 7.373 7.583 -0.210 RESID 22 (G): N 107.926 107.926 106.086 1.840 RESID 22 (G): C 173.362 173.362 173.585 -0.223 RESID 22 (G): CA 45.197 45.197 45.333 -0.136 RESID 22 (G): H 8.144 8.144 7.300 0.844 RESID 23 (G): N 108.242 108.242 108.656 -0.414 RESID 23 (G): C 174.110 174.110 174.220 -0.110 RESID 23 (G): CA 44.684 44.684 44.764 -0.080 RESID 23 (G): H 8.157 8.157 8.142 0.015 RESID 24 (G): N 106.969 106.969 108.669 -1.700 RESID 24 (G): C 175.172 175.172 174.473 0.699 RESID 24 (G): CA 44.439 44.439 45.116 -0.677 RESID 24 (G): H 8.466 8.466 8.279 0.187 RESID 25 (G): N 108.946 108.946 110.266 -1.320 RESID 25 (G): C 176.321 176.321 174.969 1.352 RESID 25 (G): CA 47.099 47.099 45.782 1.317 RESID 25 (G): H 8.618 8.618 7.855 0.763 RESID 26 (R): N 123.559 123.559 122.393 1.166 RESID 26 (R): HA 4.279 4.279 4.339 -0.060 RESID 26 (R): C 178.076 178.076 178.212 -0.136 RESID 26 (R): CA 57.915 57.915 57.808 0.107 RESID 26 (R): CB 29.910 29.910 30.105 -0.195 RESID 26 (R): H 8.789 8.789 8.401 0.388 RESID 27 (I): N 118.726 118.726 120.868 -2.142 RESID 27 (I): HA 3.786 3.786 3.818 -0.032 RESID 27 (I): C 177.639 177.639 178.057 -0.418 RESID 27 (I): CA 63.624 63.624 64.427 -0.803 RESID 27 (I): CB 36.955 36.955 37.237 -0.282 RESID 27 (I): H 7.762 7.762 8.070 -0.308 RESID 28 (E): N 119.843 119.843 118.889 0.954 RESID 28 (E): HA 4.013 4.013 3.985 0.028 RESID 28 (E): C 179.447 179.447 179.235 0.212 RESID 28 (E): CA 59.583 59.583 60.129 -0.546 RESID 28 (E): CB 29.060 29.060 29.133 -0.073 RESID 28 (E): H 7.867 7.867 8.707 -0.840 RESID 29 (E): N 118.447 118.447 119.126 -0.679 RESID 29 (E): HA 4.087 4.087 4.059 0.028 RESID 29 (E): C 179.310 179.310 179.183 0.127 RESID 29 (E): CA 59.280 59.280 58.656 0.624 RESID 29 (E): CB 29.336 29.336 29.445 -0.109 RESID 29 (E): H 7.755 7.755 7.693 0.062 RESID 30 (L): N 121.135 121.135 120.057 1.078 RESID 30 (L): HA 4.096 4.096 4.009 0.087 RESID 30 (L): C 178.928 178.928 178.511 0.417 RESID 30 (L): CA 58.105 58.105 58.286 -0.181 RESID 30 (L): CB 41.680 41.680 42.074 -0.394 RESID 30 (L): H 7.785 7.785 7.614 0.171 RESID 31 (K): N 119.130 119.130 117.780 1.350 RESID 31 (K): HA 3.870 3.870 4.088 -0.218 RESID 31 (K): C 179.104 179.104 178.987 0.117 RESID 31 (K): CA 60.716 60.716 59.386 1.330 RESID 31 (K): CB 32.256 32.256 31.826 0.430 RESID 31 (K): H 8.413 8.413 7.641 0.772 RESID 32 (K): N 119.200 119.200 119.709 -0.509 RESID 32 (K): HA 4.102 4.102 3.989 0.113 RESID 32 (K): C 179.420 179.420 179.044 0.376 RESID 32 (K): CA 59.457 59.457 59.493 -0.036 RESID 32 (K): CB 32.266 32.266 32.224 0.042 RESID 32 (K): H 7.826 7.826 7.553 0.273 RESID 33 (K): N 120.322 120.322 119.096 1.226 RESID 33 (K): HA 4.163 4.163 4.041 0.122 RESID 33 (K): C 179.174 179.174 178.948 0.226 RESID 33 (K): CA 58.748 58.748 59.000 -0.252 RESID 33 (K): CB 31.739 31.739 32.331 -0.592 RESID 33 (K): H 8.003 8.003 7.495 0.508 RESID 34 (Y): N 120.223 120.223 119.676 0.547 RESID 34 (Y): HA 4.056 4.056 4.090 -0.034 RESID 34 (Y): C 176.356 176.356 177.939 -1.583 RESID 34 (Y): CA 61.055 61.055 61.652 -0.597 RESID 34 (Y): CB 38.027 38.027 38.371 -0.344 RESID 34 (Y): H 8.614 8.614 7.592 1.022 RESID 35 (E): N 118.813 118.813 117.020 1.793 RESID 35 (E): HA 3.725 3.725 3.916 -0.191 RESID 35 (E): C 179.787 179.787 178.660 1.127 RESID 35 (E): CA 59.439 59.439 59.995 -0.556 RESID 35 (E): CB 29.128 29.128 29.002 0.126 RESID 35 (E): H 8.103 8.103 7.977 0.126 RESID 36 (E): N 119.670 119.670 119.587 0.083 RESID 36 (E): HA 4.014 4.014 4.086 -0.072 RESID 36 (E): C 179.295 179.295 179.044 0.251 RESID 36 (E): CA 59.263 59.263 59.196 0.067 RESID 36 (E): CB 29.569 29.569 29.437 0.132 RESID 36 (E): H 8.028 8.028 7.668 0.360 RESID 37 (L): N 121.416 121.416 119.637 1.779 RESID 37 (L): HA 4.019 4.019 3.990 0.029 RESID 37 (L): C 178.277 178.277 178.942 -0.665 RESID 37 (L): CA 57.840 57.840 58.005 -0.165 RESID 37 (L): CB 41.629 41.629 41.372 0.257 RESID 37 (L): H 8.176 8.176 7.384 0.792 RESID 38 (K): N 118.998 118.998 118.208 0.790 RESID 38 (K): HA 3.660 3.660 3.947 -0.287 RESID 38 (K): C 178.923 178.923 178.951 -0.028 RESID 38 (K): CA 60.400 60.400 60.207 0.193 RESID 38 (K): CB 32.062 32.062 32.102 -0.040 RESID 38 (K): H 8.260 8.260 7.605 0.655 RESID 39 (K): N 118.070 118.070 117.966 0.104 RESID 39 (K): HA 4.080 4.080 4.043 0.037 RESID 39 (K): C 178.687 178.687 178.971 -0.284 RESID 39 (K): CA 58.936 58.936 59.977 -1.041 RESID 39 (K): CB 32.149 32.149 32.084 0.065 RESID 39 (K): H 7.380 7.380 7.944 -0.564 RESID 40 (K): N 118.894 118.894 119.851 -0.957 RESID 40 (K): HA 4.059 4.059 4.052 0.007 RESID 40 (K): C 179.758 179.758 178.952 0.806 RESID 40 (K): CA 59.062 59.062 59.363 -0.301 RESID 40 (K): CB 32.388 32.388 32.176 0.212 RESID 40 (K): H 7.919 7.919 7.387 0.532 RESID 41 (I): N 118.270 118.270 118.106 0.164 RESID 41 (I): HA 3.697 3.697 3.696 0.001 RESID 41 (I): C 178.211 178.211 177.085 1.126 RESID 41 (I): CA 64.714 64.714 65.150 -0.436 RESID 41 (I): CB 37.839 37.839 37.906 -0.067 RESID 41 (I): H 8.199 8.199 7.471 0.728 RESID 42 (E): N 120.117 120.117 117.548 2.569 RESID 42 (E): HA 4.091 4.091 4.028 0.063 RESID 42 (E): C 178.736 178.736 177.447 1.289 RESID 42 (E): CA 58.880 58.880 58.586 0.294 RESID 42 (E): CB 29.391 29.391 29.862 -0.471 RESID 42 (E): H 7.738 7.738 7.443 0.295 RESID 43 (E): N 117.194 117.194 116.706 0.488 RESID 43 (E): HA 4.299 4.299 4.176 0.123 RESID 43 (E): C 177.658 177.658 177.706 -0.048 RESID 43 (E): CA 56.793 56.793 57.730 -0.937 RESID 43 (E): CB 29.933 29.933 30.605 -0.672 RESID 43 (E): H 7.698 7.698 7.592 0.106 RESID 44 (L): N 120.812 120.812 118.272 2.540 RESID 44 (L): HA 4.239 4.239 4.378 -0.139 RESID 44 (L): C 178.682 178.682 176.785 1.897 RESID 44 (L): CA 56.496 56.496 55.397 1.099 RESID 44 (L): CB 42.647 42.647 42.556 0.091 RESID 44 (L): H 7.593 7.593 7.397 0.196 RESID 45 (G): N 108.681 108.681 107.908 0.773 RESID 45 (G): C 174.957 174.957 173.717 1.240 RESID 45 (G): CA 46.086 46.086 44.398 1.688 RESID 45 (G): H 8.234 8.234 8.666 -0.432 RESID 46 (G): N 108.057 108.057 108.018 0.039 RESID 46 (G): C 174.777 174.777 172.942 1.835 RESID 46 (G): CA 45.364 45.364 45.181 0.183 RESID 46 (G): H 8.182 8.182 7.678 0.504 RESID 47 (G): N 108.494 108.494 106.375 2.119 RESID 47 (G): C 174.572 174.572 175.363 -0.791 RESID 47 (G): CA 45.155 45.155 44.608 0.547 RESID 47 (G): H 8.087 8.087 8.251 -0.164 RESID 48 (G): N 108.285 108.285 108.409 -0.124 RESID 48 (G): C 174.495 174.495 175.255 -0.760 RESID 48 (G): CA 45.454 45.454 46.255 -0.801 RESID 48 (G): H 8.323 8.323 8.382 -0.059 RESID 49 (E): N 121.070 121.070 121.787 -0.717 RESID 49 (E): HA 4.417 4.417 4.484 -0.067 RESID 49 (E): C 177.226 177.226 177.765 -0.539 RESID 49 (E): CA 56.571 56.571 56.864 -0.293 RESID 49 (E): CB 29.666 29.666 30.214 -0.548 RESID 49 (E): H 8.483 8.483 7.741 0.742 RESID 50 (V): N 121.794 121.794 120.998 0.796 RESID 50 (V): HA 3.781 3.781 3.644 0.137 RESID 50 (V): C 176.860 176.860 177.316 -0.456 RESID 50 (V): CA 65.080 65.080 66.551 -1.471 RESID 50 (V): CB 32.253 32.253 31.859 0.394 RESID 50 (V): H 8.068 8.068 7.950 0.118 RESID 51 (K): N 120.593 120.593 118.007 2.586 RESID 51 (K): HA 4.207 4.207 4.457 -0.250 RESID 51 (K): C 178.667 178.667 178.988 -0.321 RESID 51 (K): CA 59.335 59.335 59.412 -0.077 RESID 51 (K): CB 32.258 32.258 31.805 0.452 RESID 51 (K): H 8.253 8.253 8.437 -0.184 RESID 52 (K): N 117.572 117.572 119.418 -1.846 RESID 52 (K): HA 4.168 4.168 4.110 0.058 RESID 52 (K): C 179.248 179.248 178.712 0.536 RESID 52 (K): CA 59.014 59.014 58.755 0.258 RESID 52 (K): CB 32.180 32.180 31.996 0.184 RESID 52 (K): H 7.629 7.629 7.476 0.153 RESID 53 (V): N 119.059 119.059 119.109 -0.050 RESID 53 (V): HA 3.792 3.792 4.095 -0.303 RESID 53 (V): C 177.987 177.987 178.496 -0.509 RESID 53 (V): CA 66.031 66.031 64.645 1.386 RESID 53 (V): CB 31.371 31.371 31.091 0.280 RESID 53 (V): H 7.638 7.638 7.735 -0.097 RESID 54 (E): N 120.388 120.388 119.574 0.814 RESID 54 (E): HA 3.844 3.844 3.959 -0.115 RESID 54 (E): C 179.624 179.624 178.968 0.656 RESID 54 (E): CA 60.241 60.241 59.808 0.433 RESID 54 (E): CB 29.818 29.818 29.195 0.623 RESID 54 (E): H 8.603 8.603 7.692 0.911 RESID 55 (E): N 118.533 118.533 119.392 -0.859 RESID 55 (E): HA 4.089 4.089 4.014 0.075 RESID 55 (E): C 179.158 179.158 178.739 0.419 RESID 55 (E): CA 59.334 59.334 59.595 -0.261 RESID 55 (E): CB 29.337 29.337 29.758 -0.421 RESID 55 (E): H 7.904 7.904 7.651 0.253 RESID 56 (E): N 120.258 120.258 119.051 1.207 RESID 56 (E): HA 4.100 4.100 3.992 0.108 RESID 56 (E): C 179.867 179.867 178.876 0.991 RESID 56 (E): CA 59.663 59.663 58.946 0.717 RESID 56 (E): CB 30.050 30.050 29.264 0.786 RESID 56 (E): H 7.902 7.902 7.593 0.309 RESID 57 (V): N 121.168 121.168 120.657 0.511 RESID 57 (V): HA 3.568 3.568 3.490 0.078 RESID 57 (V): C 176.994 176.994 177.402 -0.408 RESID 57 (V): CA 66.896 66.896 65.409 1.487 RESID 57 (V): CB 31.527 31.527 31.557 -0.030 RESID 57 (V): H 8.613 8.613 7.482 1.131 RESID 58 (K): N 120.234 120.234 118.282 1.952 RESID 58 (K): HA 4.202 4.202 3.962 0.240 RESID 58 (K): C 179.131 179.131 178.741 0.390 RESID 58 (K): CA 59.587 59.587 59.378 0.209 RESID 58 (K): CB 32.291 32.291 32.110 0.181 RESID 58 (K): H 7.810 7.810 7.515 0.295 RESID 59 (K): N 118.301 118.301 118.601 -0.300 RESID 59 (K): HA 4.093 4.093 4.034 0.059 RESID 59 (K): C 179.281 179.281 178.489 0.792 RESID 59 (K): CA 59.428 59.428 59.117 0.312 RESID 59 (K): CB 32.379 32.379 32.096 0.284 RESID 59 (K): H 7.876 7.876 7.467 0.409 RESID 60 (L): N 121.224 121.224 120.350 0.874 RESID 60 (L): HA 4.234 4.234 4.022 0.212 RESID 60 (L): C 178.636 178.636 178.706 -0.070 RESID 60 (L): CA 58.157 58.157 57.838 0.319 RESID 60 (L): CB 41.634 41.634 41.332 0.302 RESID 60 (L): H 7.893 7.893 7.547 0.346 RESID 61 (E): N 118.660 118.660 117.882 0.778 RESID 61 (E): HA 3.799 3.799 4.079 -0.280 RESID 61 (E): C 179.094 179.094 178.744 0.350 RESID 61 (E): CA 60.272 60.272 59.009 1.263 RESID 61 (E): CB 30.003 30.003 28.531 1.472 RESID 61 (E): H 8.644 8.644 7.825 0.819 RESID 62 (E): N 117.555 117.555 119.602 -2.047 RESID 62 (E): HA 3.996 3.996 4.040 -0.044 RESID 62 (E): C 178.940 178.940 179.149 -0.209 RESID 62 (E): CA 59.168 59.168 59.270 -0.102 RESID 62 (E): CB 29.547 29.547 29.257 0.290 RESID 62 (E): H 7.995 7.995 7.570 0.425 RESID 63 (E): N 119.097 119.097 118.411 0.686 RESID 63 (E): HA 4.029 4.029 4.153 -0.124 RESID 63 (E): C 179.890 179.890 179.012 0.878 RESID 63 (E): CA 59.341 59.341 58.764 0.577 RESID 63 (E): CB 29.667 29.667 29.088 0.579 RESID 63 (E): H 7.983 7.983 7.729 0.254 RESID 64 (I): N 118.247 118.247 119.149 -0.902 RESID 64 (I): HA 3.720 3.720 3.768 -0.048 RESID 64 (I): C 177.858 177.858 178.544 -0.686 RESID 64 (I): CA 64.496 64.496 64.465 0.031 RESID 64 (I): CB 37.981 37.981 37.537 0.444 RESID 64 (I): H 8.261 8.261 7.213 1.048 RESID 65 (K): N 118.693 118.693 119.075 -0.382 RESID 65 (K): HA 4.098 4.098 4.149 -0.051 RESID 65 (K): C 177.244 177.244 177.846 -0.602 RESID 65 (K): CA 58.653 58.653 58.830 -0.176 RESID 65 (K): CB 32.705 32.705 32.062 0.643 RESID 65 (K): H 7.661 7.661 7.698 -0.037 RESID 66 (K): N 116.933 116.933 117.186 -0.253 RESID 66 (K): HA 4.338 4.338 4.164 0.174 RESID 66 (K): C 176.011 176.011 176.506 -0.495 RESID 66 (K): CA 56.459 56.459 57.836 -1.377 RESID 66 (K): CB 33.131 33.131 33.031 0.100 RESID 66 (K): H 7.261 7.261 7.680 -0.419 N HA C CA CB H RESID 3 (R): 2.519 -0.113 0.292 -0.071 1.176 0.414 RESID 4 (V): -0.982 -0.017 -0.695 -0.692 0.403 -0.112 RESID 5 (K): 1.461 0.096 0.401 -0.082 0.257 -0.500 RESID 6 (A): -1.412 0.122 1.384 0.068 -0.019 0.496 RESID 7 (L): 1.238 0.115 -0.071 -0.210 0.938 0.006 RESID 8 (E): 1.453 -0.209 1.078 0.715 0.760 0.526 RESID 9 (E): -0.995 0.009 0.642 0.052 0.044 0.507 RESID 10 (K): 2.035 0.037 0.270 0.213 0.216 0.366 RESID 11 (V): -1.443 -0.007 0.769 0.753 -0.016 0.794 RESID 12 (K): 3.593 0.283 0.695 0.116 -0.145 0.750 RESID 13 (A): -0.777 0.037 0.577 -0.093 -0.299 0.389 RESID 14 (L): -0.205 0.147 -0.201 -0.510 0.897 0.390 RESID 15 (E): 1.730 0.001 -0.436 1.013 0.802 0.564 RESID 16 (E): -1.368 -0.035 0.315 0.286 -0.044 0.230 RESID 17 (K): -0.469 0.039 0.516 -0.306 0.464 0.053 RESID 18 (V): -1.190 -0.240 -0.070 0.868 0.239 0.607 RESID 19 (K): -1.804 -0.074 -0.432 -0.163 0.789 0.383 RESID 20 (A): -1.056 0.028 -0.061 -0.291 0.515 -0.186 RESID 21 (L): 1.166 0.190 0.497 -0.486 0.766 -0.210 RESID 22 (G): 1.840 ----- -0.223 -0.136 ----- 0.844 RESID 23 (G): -0.414 ----- -0.110 -0.080 ----- 0.015 RESID 24 (G): -1.700 ----- 0.699 -0.677 ----- 0.187 RESID 25 (G): -1.320 ----- 1.352 1.317 ----- 0.763 RESID 26 (R): 1.166 -0.060 -0.136 0.107 -0.195 0.388 RESID 27 (I): -2.142 -0.032 -0.418 -0.803 -0.282 -0.308 RESID 28 (E): 0.954 0.028 0.212 -0.546 -0.073 -0.840 RESID 29 (E): -0.679 0.028 0.127 0.624 -0.109 0.062 RESID 30 (L): 1.078 0.087 0.417 -0.181 -0.394 0.171 RESID 31 (K): 1.350 -0.218 0.117 1.330 0.430 0.772 RESID 32 (K): -0.509 0.113 0.376 -0.036 0.042 0.273 RESID 33 (K): 1.226 0.122 0.226 -0.252 -0.592 0.508 RESID 34 (Y): 0.547 -0.034 -1.583 -0.597 -0.344 1.022 RESID 35 (E): 1.793 -0.191 1.127 -0.556 0.126 0.126 RESID 36 (E): 0.083 -0.072 0.251 0.067 0.132 0.360 RESID 37 (L): 1.779 0.029 -0.665 -0.165 0.257 0.792 RESID 38 (K): 0.790 -0.287 -0.028 0.193 -0.040 0.655 RESID 39 (K): 0.104 0.037 -0.284 -1.041 0.065 -0.564 RESID 40 (K): -0.957 0.007 0.806 -0.301 0.212 0.532 RESID 41 (I): 0.164 0.001 1.126 -0.436 -0.067 0.728 RESID 42 (E): 2.569 0.063 1.289 0.294 -0.471 0.295 RESID 43 (E): 0.488 0.123 -0.048 -0.937 -0.672 0.106 RESID 44 (L): 2.540 -0.139 1.897 1.099 0.091 0.196 RESID 45 (G): 0.773 ----- 1.240 1.688 ----- -0.432 RESID 46 (G): 0.039 ----- 1.835 0.183 ----- 0.504 RESID 47 (G): 2.119 ----- -0.791 0.547 ----- -0.164 RESID 48 (G): -0.124 ----- -0.760 -0.801 ----- -0.059 RESID 49 (E): -0.717 -0.067 -0.539 -0.293 -0.548 0.742 RESID 50 (V): 0.796 0.137 -0.456 -1.471 0.394 0.118 RESID 51 (K): 2.586 -0.250 -0.321 -0.077 0.452 -0.184 RESID 52 (K): -1.846 0.058 0.536 0.258 0.184 0.153 RESID 53 (V): -0.050 -0.303 -0.509 1.386 0.280 -0.097 RESID 54 (E): 0.814 -0.115 0.656 0.433 0.623 0.911 RESID 55 (E): -0.859 0.075 0.419 -0.261 -0.421 0.253 RESID 56 (E): 1.207 0.108 0.991 0.717 0.786 0.309 RESID 57 (V): 0.511 0.078 -0.408 1.487 -0.030 1.131 RESID 58 (K): 1.952 0.240 0.390 0.209 0.181 0.295 RESID 59 (K): -0.300 0.059 0.792 0.312 0.284 0.409 RESID 60 (L): 0.874 0.212 -0.070 0.319 0.302 0.346 RESID 61 (E): 0.778 -0.280 0.350 1.263 1.472 0.819 RESID 62 (E): -2.047 -0.044 -0.209 -0.102 0.290 0.425 RESID 63 (E): 0.686 -0.124 0.878 0.577 0.579 0.254 RESID 64 (I): -0.902 -0.048 -0.686 0.031 0.444 1.048 RESID 65 (K): -0.382 -0.051 -0.602 -0.176 0.643 -0.037 RESID 66 (K): -0.253 0.174 -0.495 -1.377 0.100 -0.419 DATA CS_STAT_INFO N RMS: 1.371 ppm Count: 64 Average Difference: -0.311 +/- 1.346 ppm DATA CS_STAT_INFO HA RMS: 0.158 ppm Count: 73 Average Difference: -0.032 +/- 0.156 ppm DATA CS_STAT_INFO C RMS: 0.719 ppm Count: 64 Average Difference: -0.222 +/- 0.689 ppm DATA CS_STAT_INFO CA RMS: 0.669 ppm Count: 65 Average Difference: -0.066 +/- 0.671 ppm DATA CS_STAT_INFO CB RMS: 0.492 ppm Count: 56 Average Difference: -0.212 +/- 0.448 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 64 Average Difference: -0.295 +/- 0.417 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.560 4.560 4.603 -0.043 RESID 2 (S): CA 58.366 58.366 59.684 -1.318 RESID 3 (R): N 125.213 125.213 118.055 7.158 RESID 3 (R): HA 4.266 4.266 4.383 -0.117 RESID 3 (R): C 178.381 178.381 177.119 1.262 RESID 3 (R): CA 58.396 58.396 56.999 1.397 RESID 3 (R): CB 30.655 30.655 29.888 0.767 RESID 3 (R): H 8.874 8.874 7.906 0.968 RESID 4 (V): N 119.320 119.320 121.146 -1.826 RESID 4 (V): HA 3.798 3.798 3.903 -0.105 RESID 4 (V): C 177.004 177.004 177.548 -0.544 RESID 4 (V): CA 65.515 65.515 65.069 0.446 RESID 4 (V): CB 31.803 31.803 31.044 0.759 RESID 4 (V): H 8.112 8.112 7.888 0.224 RESID 5 (K): N 122.279 122.279 120.878 1.401 RESID 5 (K): HA 4.162 4.162 4.010 0.152 RESID 5 (K): C 178.547 178.547 178.223 0.324 RESID 5 (K): CA 58.758 58.758 58.948 -0.190 RESID 5 (K): CB 32.010 32.010 31.691 0.319 RESID 5 (K): H 7.847 7.847 7.497 0.350 RESID 6 (A): N 120.295 120.295 120.739 -0.444 RESID 6 (A): HA 4.211 4.211 4.052 0.159 RESID 6 (A): C 180.834 180.834 179.236 1.598 RESID 6 (A): CA 54.903 54.903 54.871 0.032 RESID 6 (A): CB 18.132 18.132 18.036 0.096 RESID 6 (A): H 7.975 7.975 8.189 -0.214 RESID 7 (L): N 119.570 119.570 118.294 1.276 RESID 7 (L): HA 4.172 4.172 4.044 0.128 RESID 7 (L): C 178.431 178.431 178.618 -0.187 RESID 7 (L): CA 57.679 57.679 57.901 -0.222 RESID 7 (L): CB 42.035 42.035 41.195 0.840 RESID 7 (L): H 7.650 7.650 7.664 -0.014 RESID 8 (E): N 119.934 119.934 118.383 1.551 RESID 8 (E): HA 3.859 3.859 4.061 -0.202 RESID 8 (E): C 179.534 179.534 178.543 0.991 RESID 8 (E): CA 60.037 60.037 59.369 0.668 RESID 8 (E): CB 29.467 29.467 28.745 0.722 RESID 8 (E): H 8.411 8.411 7.836 0.575 RESID 9 (E): N 118.234 118.234 118.896 -0.662 RESID 9 (E): HA 4.060 4.060 4.088 -0.028 RESID 9 (E): C 179.596 179.596 178.950 0.646 RESID 9 (E): CA 59.330 59.330 59.285 0.045 RESID 9 (E): CB 29.418 29.418 29.270 0.148 RESID 9 (E): H 8.206 8.206 7.732 0.474 RESID 10 (K): N 121.042 121.042 119.034 2.008 RESID 10 (K): HA 4.183 4.183 4.164 0.019 RESID 10 (K): C 179.380 179.380 179.154 0.226 RESID 10 (K): CA 59.325 59.325 59.121 0.204 RESID 10 (K): CB 32.409 32.409 32.131 0.278 RESID 10 (K): H 7.931 7.931 7.558 0.373 RESID 11 (V): N 118.662 118.662 120.062 -1.400 RESID 11 (V): HA 3.814 3.814 3.854 -0.040 RESID 11 (V): C 178.845 178.845 178.092 0.753 RESID 11 (V): CA 66.988 66.988 66.220 0.768 RESID 11 (V): CB 31.654 31.654 31.671 -0.017 RESID 11 (V): H 8.371 8.371 7.575 0.796 RESID 12 (K): N 123.188 123.188 119.853 3.335 RESID 12 (K): HA 4.226 4.226 3.998 0.228 RESID 12 (K): C 179.098 179.098 178.303 0.795 RESID 12 (K): CA 59.483 59.483 59.305 0.178 RESID 12 (K): CB 32.206 32.206 32.381 -0.175 RESID 12 (K): H 8.276 8.276 7.562 0.714 RESID 13 (A): N 121.169 121.169 121.641 -0.472 RESID 13 (A): HA 4.258 4.258 3.995 0.263 RESID 13 (A): C 180.169 180.169 179.325 0.844 RESID 13 (A): CA 54.636 54.636 54.937 -0.300 RESID 13 (A): CB 18.107 18.107 18.445 -0.338 RESID 13 (A): H 7.829 7.829 7.443 0.386 RESID 14 (L): N 118.104 118.104 118.223 -0.119 RESID 14 (L): HA 4.156 4.156 3.994 0.162 RESID 14 (L): C 177.614 177.614 177.853 -0.239 RESID 14 (L): CA 56.605 56.605 57.137 -0.532 RESID 14 (L): CB 42.795 42.795 41.919 0.876 RESID 14 (L): H 7.781 7.781 7.408 0.373 RESID 15 (E): N 120.632 120.632 118.744 1.888 RESID 15 (E): HA 3.367 3.367 3.389 -0.022 RESID 15 (E): C 178.243 178.243 178.512 -0.269 RESID 15 (E): CA 60.586 60.586 59.611 0.975 RESID 15 (E): CB 29.829 29.829 29.252 0.577 RESID 15 (E): H 7.873 7.873 7.341 0.532 RESID 16 (E): N 115.775 115.775 117.093 -1.318 RESID 16 (E): HA 3.959 3.959 3.996 -0.037 RESID 16 (E): C 179.006 179.006 178.555 0.451 RESID 16 (E): CA 59.092 59.092 59.236 -0.145 RESID 16 (E): CB 29.353 29.353 29.025 0.328 RESID 16 (E): H 7.926 7.926 7.814 0.112 RESID 17 (K): N 118.801 118.801 119.166 -0.365 RESID 17 (K): HA 4.094 4.094 4.073 0.021 RESID 17 (K): C 178.853 178.853 178.190 0.663 RESID 17 (K): CA 58.471 58.471 58.566 -0.094 RESID 17 (K): CB 32.362 32.362 31.928 0.434 RESID 17 (K): H 7.518 7.518 7.490 0.028 RESID 18 (V): N 118.034 118.034 119.063 -1.029 RESID 18 (V): HA 3.512 3.512 3.719 -0.207 RESID 18 (V): C 178.362 178.362 178.395 -0.033 RESID 18 (V): CA 66.019 66.019 65.693 0.326 RESID 18 (V): CB 31.649 31.649 31.785 -0.136 RESID 18 (V): H 8.048 8.048 7.396 0.652 RESID 19 (K): N 118.427 118.427 119.635 -1.208 RESID 19 (K): HA 4.010 4.010 4.056 -0.046 RESID 19 (K): C 177.706 177.706 178.015 -0.309 RESID 19 (K): CA 58.985 58.985 58.976 0.009 RESID 19 (K): CB 32.424 32.424 31.655 0.769 RESID 19 (K): H 8.008 8.008 7.547 0.461 RESID 20 (A): N 119.177 119.177 120.610 -1.433 RESID 20 (A): HA 4.316 4.316 4.277 0.039 RESID 20 (A): C 178.269 178.269 178.477 -0.208 RESID 20 (A): CA 52.631 52.631 53.404 -0.773 RESID 20 (A): CB 19.133 19.133 18.257 0.876 RESID 20 (A): H 7.259 7.259 7.408 -0.149 RESID 21 (L): N 118.596 118.596 118.503 0.093 RESID 21 (L): HA 4.261 4.261 4.152 0.109 RESID 21 (L): C 177.732 177.732 177.114 0.618 RESID 21 (L): CA 55.657 55.657 55.880 -0.223 RESID 21 (L): CB 43.133 43.133 42.746 0.387 RESID 21 (L): H 7.373 7.373 7.381 -0.008 RESID 22 (G): N 107.926 107.926 105.445 2.481 RESID 22 (G): C 173.362 173.362 174.207 -0.845 RESID 22 (G): CA 45.197 45.197 44.360 0.837 RESID 22 (G): H 8.144 8.144 7.426 0.718 RESID 23 (G): N 108.242 108.242 107.782 0.460 RESID 23 (G): C 174.110 174.110 174.772 -0.662 RESID 23 (G): CA 44.684 44.684 45.788 -1.104 RESID 23 (G): H 8.157 8.157 8.104 0.053 RESID 24 (G): N 106.969 106.969 110.568 -3.599 RESID 24 (G): C 175.172 175.172 174.365 0.807 RESID 24 (G): CA 44.439 44.439 44.919 -0.480 RESID 24 (G): H 8.466 8.466 8.202 0.264 RESID 25 (G): N 108.946 108.946 109.394 -0.448 RESID 25 (G): C 176.321 176.321 174.723 1.598 RESID 25 (G): CA 47.099 47.099 45.483 1.616 RESID 25 (G): H 8.618 8.618 7.857 0.761 RESID 26 (R): N 123.559 123.559 124.237 -0.678 RESID 26 (R): HA 4.279 4.279 4.387 -0.108 RESID 26 (R): C 178.076 178.076 178.332 -0.256 RESID 26 (R): CA 57.915 57.915 58.220 -0.305 RESID 26 (R): CB 29.910 29.910 30.212 -0.301 RESID 26 (R): H 8.789 8.789 8.470 0.319 RESID 27 (I): N 118.726 118.726 118.408 0.318 RESID 27 (I): HA 3.786 3.786 3.813 -0.027 RESID 27 (I): C 177.639 177.639 178.058 -0.419 RESID 27 (I): CA 63.624 63.624 64.877 -1.253 RESID 27 (I): CB 36.955 36.955 37.364 -0.409 RESID 27 (I): H 7.762 7.762 8.442 -0.680 RESID 28 (E): N 119.843 119.843 118.957 0.886 RESID 28 (E): HA 4.013 4.013 3.996 0.017 RESID 28 (E): C 179.447 179.447 178.889 0.558 RESID 28 (E): CA 59.583 59.583 59.887 -0.304 RESID 28 (E): CB 29.060 29.060 29.107 -0.047 RESID 28 (E): H 7.867 7.867 8.585 -0.718 RESID 29 (E): N 118.447 118.447 119.028 -0.581 RESID 29 (E): HA 4.087 4.087 4.112 -0.025 RESID 29 (E): C 179.310 179.310 178.915 0.395 RESID 29 (E): CA 59.280 59.280 58.671 0.609 RESID 29 (E): CB 29.336 29.336 29.223 0.113 RESID 29 (E): H 7.755 7.755 7.780 -0.025 RESID 30 (L): N 121.135 121.135 121.574 -0.439 RESID 30 (L): HA 4.096 4.096 3.993 0.103 RESID 30 (L): C 178.928 178.928 178.750 0.178 RESID 30 (L): CA 58.105 58.105 58.299 -0.194 RESID 30 (L): CB 41.680 41.680 42.142 -0.461 RESID 30 (L): H 7.785 7.785 7.623 0.162 RESID 31 (K): N 119.130 119.130 117.711 1.419 RESID 31 (K): HA 3.870 3.870 4.081 -0.211 RESID 31 (K): C 179.104 179.104 178.941 0.163 RESID 31 (K): CA 60.716 60.716 59.450 1.266 RESID 31 (K): CB 32.256 32.256 31.799 0.457 RESID 31 (K): H 8.413 8.413 7.665 0.748 RESID 32 (K): N 119.200 119.200 119.378 -0.178 RESID 32 (K): HA 4.102 4.102 4.020 0.082 RESID 32 (K): C 179.420 179.420 178.997 0.423 RESID 32 (K): CA 59.457 59.457 59.396 0.061 RESID 32 (K): CB 32.266 32.266 32.269 -0.003 RESID 32 (K): H 7.826 7.826 7.523 0.303 RESID 33 (K): N 120.322 120.322 119.312 1.010 RESID 33 (K): HA 4.163 4.163 4.067 0.096 RESID 33 (K): C 179.174 179.174 178.736 0.438 RESID 33 (K): CA 58.748 58.748 58.750 -0.002 RESID 33 (K): CB 31.739 31.739 32.137 -0.398 RESID 33 (K): H 8.003 8.003 7.484 0.519 RESID 34 (Y): N 120.223 120.223 119.322 0.901 RESID 34 (Y): HA 4.056 4.056 4.083 -0.027 RESID 34 (Y): C 176.356 176.356 177.923 -1.567 RESID 34 (Y): CA 61.055 61.055 61.795 -0.740 RESID 34 (Y): CB 38.027 38.027 38.405 -0.378 RESID 34 (Y): H 8.614 8.614 7.576 1.038 RESID 35 (E): N 118.813 118.813 117.355 1.458 RESID 35 (E): HA 3.725 3.725 3.897 -0.172 RESID 35 (E): C 179.787 179.787 178.541 1.246 RESID 35 (E): CA 59.439 59.439 59.635 -0.196 RESID 35 (E): CB 29.128 29.128 29.001 0.127 RESID 35 (E): H 8.103 8.103 7.899 0.204 RESID 36 (E): N 119.670 119.670 119.639 0.031 RESID 36 (E): HA 4.014 4.014 4.071 -0.057 RESID 36 (E): C 179.295 179.295 178.881 0.414 RESID 36 (E): CA 59.263 59.263 59.169 0.094 RESID 36 (E): CB 29.569 29.569 29.578 -0.009 RESID 36 (E): H 8.028 8.028 7.660 0.368 RESID 37 (L): N 121.416 121.416 120.492 0.924 RESID 37 (L): HA 4.019 4.019 3.995 0.024 RESID 37 (L): C 178.277 178.277 179.061 -0.784 RESID 37 (L): CA 57.840 57.840 57.827 0.013 RESID 37 (L): CB 41.629 41.629 41.247 0.382 RESID 37 (L): H 8.176 8.176 7.342 0.834 RESID 38 (K): N 118.998 118.998 118.686 0.312 RESID 38 (K): HA 3.660 3.660 3.961 -0.301 RESID 38 (K): C 178.923 178.923 179.258 -0.335 RESID 38 (K): CA 60.400 60.400 59.619 0.781 RESID 38 (K): CB 32.062 32.062 32.103 -0.041 RESID 38 (K): H 8.260 8.260 7.612 0.648 RESID 39 (K): N 118.070 118.070 118.025 0.045 RESID 39 (K): HA 4.080 4.080 4.075 0.005 RESID 39 (K): C 178.687 178.687 179.048 -0.361 RESID 39 (K): CA 58.936 58.936 58.362 0.574 RESID 39 (K): CB 32.149 32.149 31.762 0.387 RESID 39 (K): H 7.380 7.380 7.510 -0.130 RESID 40 (K): N 118.894 118.894 120.226 -1.332 RESID 40 (K): HA 4.059 4.059 4.075 -0.016 RESID 40 (K): C 179.758 179.758 179.178 0.580 RESID 40 (K): CA 59.062 59.062 59.406 -0.344 RESID 40 (K): CB 32.388 32.388 32.381 0.007 RESID 40 (K): H 7.919 7.919 7.349 0.570 RESID 41 (I): N 118.270 118.270 118.877 -0.607 RESID 41 (I): HA 3.697 3.697 3.736 -0.039 RESID 41 (I): C 178.211 178.211 177.061 1.150 RESID 41 (I): CA 64.714 64.714 64.841 -0.127 RESID 41 (I): CB 37.839 37.839 37.729 0.110 RESID 41 (I): H 8.199 8.199 7.479 0.720 RESID 42 (E): N 120.117 120.117 116.728 3.389 RESID 42 (E): HA 4.091 4.091 4.082 0.009 RESID 42 (E): C 178.736 178.736 177.702 1.034 RESID 42 (E): CA 58.880 58.880 58.563 0.317 RESID 42 (E): CB 29.391 29.391 29.783 -0.392 RESID 42 (E): H 7.738 7.738 7.542 0.196 RESID 43 (E): N 117.194 117.194 116.886 0.308 RESID 43 (E): HA 4.299 4.299 4.189 0.110 RESID 43 (E): C 177.658 177.658 177.538 0.120 RESID 43 (E): CA 56.793 56.793 56.663 0.131 RESID 43 (E): CB 29.933 29.933 30.136 -0.202 RESID 43 (E): H 7.698 7.698 7.569 0.129 RESID 44 (L): N 120.812 120.812 120.614 0.198 RESID 44 (L): HA 4.239 4.239 4.036 0.203 RESID 44 (L): C 178.682 178.682 177.246 1.436 RESID 44 (L): CA 56.496 56.496 55.169 1.327 RESID 44 (L): CB 42.647 42.647 42.576 0.071 RESID 44 (L): H 7.593 7.593 7.458 0.135 RESID 45 (G): N 108.681 108.681 110.341 -1.660 RESID 45 (G): C 174.957 174.957 173.862 1.095 RESID 45 (G): CA 46.086 46.086 45.316 0.770 RESID 45 (G): H 8.234 8.234 8.670 -0.436 RESID 46 (G): N 108.057 108.057 107.433 0.624 RESID 46 (G): C 174.777 174.777 173.329 1.448 RESID 46 (G): CA 45.364 45.364 45.419 -0.055 RESID 46 (G): H 8.182 8.182 7.686 0.496 RESID 47 (G): N 108.494 108.494 108.149 0.345 RESID 47 (G): C 174.572 174.572 174.220 0.352 RESID 47 (G): CA 45.155 45.155 44.966 0.189 RESID 47 (G): H 8.087 8.087 8.025 0.062 RESID 48 (G): N 108.285 108.285 106.533 1.752 RESID 48 (G): C 174.495 174.495 173.887 0.608 RESID 48 (G): CA 45.454 45.454 45.365 0.089 RESID 48 (G): H 8.323 8.323 8.372 -0.049 RESID 49 (E): N 121.070 121.070 121.143 -0.073 RESID 49 (E): HA 4.417 4.417 4.445 -0.028 RESID 49 (E): C 177.226 177.226 178.136 -0.910 RESID 49 (E): CA 56.571 56.571 56.616 -0.045 RESID 49 (E): CB 29.666 29.666 30.022 -0.356 RESID 49 (E): H 8.483 8.483 7.796 0.687 RESID 50 (V): N 121.794 121.794 118.935 2.859 RESID 50 (V): HA 3.781 3.781 3.738 0.043 RESID 50 (V): C 176.860 176.860 177.301 -0.441 RESID 50 (V): CA 65.080 65.080 65.980 -0.900 RESID 50 (V): CB 32.253 32.253 30.761 1.492 RESID 50 (V): H 8.068 8.068 7.706 0.362 RESID 51 (K): N 120.593 120.593 118.592 2.001 RESID 51 (K): HA 4.207 4.207 4.078 0.129 RESID 51 (K): C 178.667 178.667 178.944 -0.277 RESID 51 (K): CA 59.335 59.335 58.620 0.715 RESID 51 (K): CB 32.258 32.258 31.309 0.949 RESID 51 (K): H 8.253 8.253 8.358 -0.105 RESID 52 (K): N 117.572 117.572 119.140 -1.568 RESID 52 (K): HA 4.168 4.168 4.094 0.074 RESID 52 (K): C 179.248 179.248 178.830 0.418 RESID 52 (K): CA 59.014 59.014 59.325 -0.311 RESID 52 (K): CB 32.180 32.180 32.457 -0.277 RESID 52 (K): H 7.629 7.629 7.722 -0.093 RESID 53 (V): N 119.059 119.059 118.842 0.217 RESID 53 (V): HA 3.792 3.792 3.643 0.149 RESID 53 (V): C 177.987 177.987 177.571 0.416 RESID 53 (V): CA 66.031 66.031 66.522 -0.491 RESID 53 (V): CB 31.371 31.371 31.717 -0.346 RESID 53 (V): H 7.638 7.638 7.257 0.381 RESID 54 (E): N 120.388 120.388 119.028 1.360 RESID 54 (E): HA 3.844 3.844 3.903 -0.059 RESID 54 (E): C 179.624 179.624 178.676 0.948 RESID 54 (E): CA 60.241 60.241 59.643 0.598 RESID 54 (E): CB 29.818 29.818 29.066 0.752 RESID 54 (E): H 8.603 8.603 7.675 0.928 RESID 55 (E): N 118.533 118.533 119.438 -0.905 RESID 55 (E): HA 4.089 4.089 4.053 0.036 RESID 55 (E): C 179.158 179.158 178.803 0.355 RESID 55 (E): CA 59.334 59.334 59.128 0.206 RESID 55 (E): CB 29.337 29.337 29.589 -0.252 RESID 55 (E): H 7.904 7.904 7.555 0.349 RESID 56 (E): N 120.258 120.258 119.507 0.751 RESID 56 (E): HA 4.100 4.100 4.033 0.067 RESID 56 (E): C 179.867 179.867 179.314 0.553 RESID 56 (E): CA 59.663 59.663 59.179 0.483 RESID 56 (E): CB 30.050 30.050 29.422 0.628 RESID 56 (E): H 7.902 7.902 7.457 0.445 RESID 57 (V): N 121.168 121.168 119.007 2.161 RESID 57 (V): HA 3.568 3.568 3.587 -0.019 RESID 57 (V): C 176.994 176.994 177.240 -0.246 RESID 57 (V): CA 66.896 66.896 64.691 2.205 RESID 57 (V): CB 31.527 31.527 31.503 0.024 RESID 57 (V): H 8.613 8.613 7.481 1.132 RESID 58 (K): N 120.234 120.234 118.811 1.423 RESID 58 (K): HA 4.202 4.202 3.972 0.230 RESID 58 (K): C 179.131 179.131 178.243 0.888 RESID 58 (K): CA 59.587 59.587 59.649 -0.062 RESID 58 (K): CB 32.291 32.291 31.505 0.786 RESID 58 (K): H 7.810 7.810 7.604 0.206 RESID 59 (K): N 118.301 118.301 118.922 -0.621 RESID 59 (K): HA 4.093 4.093 4.065 0.028 RESID 59 (K): C 179.281 179.281 178.376 0.905 RESID 59 (K): CA 59.428 59.428 59.092 0.336 RESID 59 (K): CB 32.379 32.379 31.941 0.439 RESID 59 (K): H 7.876 7.876 7.395 0.481 RESID 60 (L): N 121.224 121.224 120.177 1.047 RESID 60 (L): HA 4.234 4.234 4.014 0.220 RESID 60 (L): C 178.636 178.636 178.791 -0.155 RESID 60 (L): CA 58.157 58.157 57.789 0.368 RESID 60 (L): CB 41.634 41.634 41.300 0.334 RESID 60 (L): H 7.893 7.893 7.574 0.319 RESID 61 (E): N 118.660 118.660 118.209 0.451 RESID 61 (E): HA 3.799 3.799 4.077 -0.278 RESID 61 (E): C 179.094 179.094 178.740 0.354 RESID 61 (E): CA 60.272 60.272 59.027 1.245 RESID 61 (E): CB 30.003 30.003 28.520 1.484 RESID 61 (E): H 8.644 8.644 7.828 0.816 RESID 62 (E): N 117.555 117.555 119.769 -2.214 RESID 62 (E): HA 3.996 3.996 3.996 0.000 RESID 62 (E): C 178.940 178.940 179.051 -0.111 RESID 62 (E): CA 59.168 59.168 59.453 -0.285 RESID 62 (E): CB 29.547 29.547 29.349 0.198 RESID 62 (E): H 7.995 7.995 7.532 0.463 RESID 63 (E): N 119.097 119.097 118.110 0.987 RESID 63 (E): HA 4.029 4.029 4.140 -0.111 RESID 63 (E): C 179.890 179.890 179.054 0.836 RESID 63 (E): CA 59.341 59.341 58.656 0.685 RESID 63 (E): CB 29.667 29.667 29.023 0.644 RESID 63 (E): H 7.983 7.983 7.742 0.241 RESID 64 (I): N 118.247 118.247 118.390 -0.143 RESID 64 (I): HA 3.720 3.720 3.867 -0.147 RESID 64 (I): C 177.858 177.858 177.573 0.285 RESID 64 (I): CA 64.496 64.496 64.353 0.143 RESID 64 (I): CB 37.981 37.981 37.387 0.594 RESID 64 (I): H 8.261 8.261 7.285 0.976 RESID 65 (K): N 118.693 118.693 119.039 -0.346 RESID 65 (K): HA 4.098 4.098 4.184 -0.086 RESID 65 (K): C 177.244 177.244 177.604 -0.360 RESID 65 (K): CA 58.653 58.653 58.150 0.503 RESID 65 (K): CB 32.705 32.705 32.059 0.646 RESID 65 (K): H 7.661 7.661 7.538 0.123 RESID 66 (K): N 116.933 116.933 117.143 -0.210 RESID 66 (K): HA 4.338 4.338 4.139 0.199 RESID 66 (K): C 176.011 176.011 177.600 -1.589 RESID 66 (K): CA 56.459 56.459 57.261 -0.802 RESID 66 (K): CB 33.131 33.131 32.367 0.764 RESID 66 (K): H 7.261 7.261 7.571 -0.310 N HA C CA CB H RESID 3 (R): 7.158 -0.117 1.262 1.397 0.767 0.968 RESID 4 (V): -1.826 -0.105 -0.544 0.446 0.759 0.224 RESID 5 (K): 1.401 0.152 0.324 -0.190 0.319 0.350 RESID 6 (A): -0.444 0.159 1.598 0.032 0.096 -0.214 RESID 7 (L): 1.276 0.128 -0.187 -0.222 0.840 -0.014 RESID 8 (E): 1.551 -0.202 0.991 0.668 0.722 0.575 RESID 9 (E): -0.662 -0.028 0.646 0.045 0.148 0.474 RESID 10 (K): 2.008 0.019 0.226 0.204 0.278 0.373 RESID 11 (V): -1.400 -0.040 0.753 0.768 -0.017 0.796 RESID 12 (K): 3.335 0.228 0.795 0.178 -0.175 0.714 RESID 13 (A): -0.472 0.263 0.844 -0.300 -0.338 0.386 RESID 14 (L): -0.119 0.162 -0.239 -0.532 0.876 0.373 RESID 15 (E): 1.888 -0.022 -0.269 0.975 0.577 0.532 RESID 16 (E): -1.318 -0.037 0.451 -0.145 0.328 0.112 RESID 17 (K): -0.365 0.021 0.663 -0.094 0.434 0.028 RESID 18 (V): -1.029 -0.207 -0.033 0.326 -0.136 0.652 RESID 19 (K): -1.208 -0.046 -0.309 0.009 0.769 0.461 RESID 20 (A): -1.433 0.039 -0.208 -0.773 0.876 -0.149 RESID 21 (L): 0.093 0.109 0.618 -0.223 0.387 -0.008 RESID 22 (G): 2.481 ----- -0.845 0.837 ----- 0.718 RESID 23 (G): 0.460 ----- -0.662 -1.104 ----- 0.053 RESID 24 (G): -3.599 ----- 0.807 -0.480 ----- 0.264 RESID 25 (G): -0.448 ----- 1.598 1.616 ----- 0.761 RESID 26 (R): -0.678 -0.108 -0.256 -0.305 -0.301 0.319 RESID 27 (I): 0.318 -0.027 -0.419 -1.253 -0.409 -0.680 RESID 28 (E): 0.886 0.017 0.558 -0.304 -0.047 -0.718 RESID 29 (E): -0.581 -0.025 0.395 0.609 0.113 -0.025 RESID 30 (L): -0.439 0.103 0.178 -0.194 -0.461 0.162 RESID 31 (K): 1.419 -0.211 0.163 1.266 0.457 0.748 RESID 32 (K): -0.178 0.082 0.423 0.061 -0.003 0.303 RESID 33 (K): 1.010 0.096 0.438 -0.002 -0.398 0.519 RESID 34 (Y): 0.901 -0.027 -1.567 -0.740 -0.378 1.038 RESID 35 (E): 1.458 -0.172 1.246 -0.196 0.127 0.204 RESID 36 (E): 0.031 -0.057 0.414 0.094 -0.009 0.368 RESID 37 (L): 0.924 0.024 -0.784 0.013 0.382 0.834 RESID 38 (K): 0.312 -0.301 -0.335 0.781 -0.041 0.648 RESID 39 (K): 0.045 0.005 -0.361 0.574 0.387 -0.130 RESID 40 (K): -1.332 -0.016 0.580 -0.344 0.007 0.570 RESID 41 (I): -0.607 -0.039 1.150 -0.127 0.110 0.720 RESID 42 (E): 3.389 0.009 1.034 0.317 -0.392 0.196 RESID 43 (E): 0.308 0.110 0.120 0.131 -0.202 0.129 RESID 44 (L): 0.198 0.203 1.436 1.327 0.071 0.135 RESID 45 (G): -1.660 ----- 1.095 0.770 ----- -0.436 RESID 46 (G): 0.624 ----- 1.448 -0.055 ----- 0.496 RESID 47 (G): 0.345 ----- 0.352 0.189 ----- 0.062 RESID 48 (G): 1.752 ----- 0.608 0.089 ----- -0.049 RESID 49 (E): -0.073 -0.028 -0.910 -0.045 -0.356 0.687 RESID 50 (V): 2.859 0.043 -0.441 -0.900 1.492 0.362 RESID 51 (K): 2.001 0.129 -0.277 0.715 0.949 -0.105 RESID 52 (K): -1.568 0.074 0.418 -0.311 -0.277 -0.093 RESID 53 (V): 0.217 0.149 0.416 -0.491 -0.346 0.381 RESID 54 (E): 1.360 -0.059 0.948 0.598 0.752 0.928 RESID 55 (E): -0.905 0.036 0.355 0.206 -0.252 0.349 RESID 56 (E): 0.751 0.067 0.553 0.483 0.628 0.445 RESID 57 (V): 2.161 -0.019 -0.246 2.205 0.024 1.132 RESID 58 (K): 1.423 0.230 0.888 -0.062 0.786 0.206 RESID 59 (K): -0.621 0.028 0.905 0.336 0.439 0.481 RESID 60 (L): 1.047 0.220 -0.155 0.368 0.334 0.319 RESID 61 (E): 0.451 -0.278 0.354 1.245 1.484 0.816 RESID 62 (E): -2.214 0.000 -0.111 -0.285 0.198 0.463 RESID 63 (E): 0.987 -0.111 0.836 0.685 0.644 0.241 RESID 64 (I): -0.143 -0.147 0.285 0.143 0.594 0.976 RESID 65 (K): -0.346 -0.086 -0.360 0.503 0.646 0.123 RESID 66 (K): -0.210 0.199 -1.589 -0.802 0.764 -0.310 DATA CS_STAT_INFO N RMS: 1.627 ppm Count: 64 Average Difference: -0.359 +/- 1.599 ppm DATA CS_STAT_INFO HA RMS: 0.152 ppm Count: 73 Average Difference: -0.035 +/- 0.149 ppm DATA CS_STAT_INFO C RMS: 0.754 ppm Count: 64 Average Difference: -0.282 +/- 0.705 ppm DATA CS_STAT_INFO CA RMS: 0.683 ppm Count: 65 Average Difference: -0.145 +/- 0.673 ppm DATA CS_STAT_INFO CB RMS: 0.544 ppm Count: 56 Average Difference: -0.268 +/- 0.478 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 64 Average Difference: -0.332 +/- 0.393 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.560 4.560 4.510 0.050 RESID 2 (S): CA 58.366 58.366 59.574 -1.208 RESID 3 (R): N 125.213 125.213 122.308 2.905 RESID 3 (R): HA 4.266 4.266 4.081 0.185 RESID 3 (R): C 178.381 178.381 178.291 0.090 RESID 3 (R): CA 58.396 58.396 58.665 -0.269 RESID 3 (R): CB 30.655 30.655 28.873 1.782 RESID 3 (R): H 8.874 8.874 8.498 0.376 RESID 4 (V): N 119.320 119.320 119.509 -0.189 RESID 4 (V): HA 3.798 3.798 3.705 0.093 RESID 4 (V): C 177.004 177.004 177.489 -0.485 RESID 4 (V): CA 65.515 65.515 66.121 -0.606 RESID 4 (V): CB 31.803 31.803 31.551 0.252 RESID 4 (V): H 8.112 8.112 7.911 0.201 RESID 5 (K): N 122.279 122.279 120.521 1.758 RESID 5 (K): HA 4.162 4.162 3.946 0.216 RESID 5 (K): C 178.547 178.547 178.418 0.129 RESID 5 (K): CA 58.758 58.758 59.362 -0.604 RESID 5 (K): CB 32.010 32.010 32.004 0.006 RESID 5 (K): H 7.847 7.847 7.369 0.478 RESID 6 (A): N 120.295 120.295 122.113 -1.818 RESID 6 (A): HA 4.211 4.211 4.096 0.115 RESID 6 (A): C 180.834 180.834 179.714 1.120 RESID 6 (A): CA 54.903 54.903 54.900 0.003 RESID 6 (A): CB 18.132 18.132 18.103 0.029 RESID 6 (A): H 7.975 7.975 8.254 -0.279 RESID 7 (L): N 119.570 119.570 118.457 1.113 RESID 7 (L): HA 4.172 4.172 4.058 0.114 RESID 7 (L): C 178.431 178.431 178.504 -0.073 RESID 7 (L): CA 57.679 57.679 58.010 -0.331 RESID 7 (L): CB 42.035 42.035 41.151 0.884 RESID 7 (L): H 7.650 7.650 7.651 -0.001 RESID 8 (E): N 119.934 119.934 118.226 1.708 RESID 8 (E): HA 3.859 3.859 4.056 -0.197 RESID 8 (E): C 179.534 179.534 178.442 1.092 RESID 8 (E): CA 60.037 60.037 59.447 0.591 RESID 8 (E): CB 29.467 29.467 28.771 0.696 RESID 8 (E): H 8.411 8.411 7.793 0.618 RESID 9 (E): N 118.234 118.234 118.823 -0.589 RESID 9 (E): HA 4.060 4.060 4.089 -0.029 RESID 9 (E): C 179.596 179.596 178.994 0.602 RESID 9 (E): CA 59.330 59.330 59.164 0.166 RESID 9 (E): CB 29.418 29.418 29.117 0.301 RESID 9 (E): H 8.206 8.206 7.781 0.425 RESID 10 (K): N 121.042 121.042 119.163 1.879 RESID 10 (K): HA 4.183 4.183 4.162 0.021 RESID 10 (K): C 179.380 179.380 179.118 0.262 RESID 10 (K): CA 59.325 59.325 59.114 0.212 RESID 10 (K): CB 32.409 32.409 32.098 0.311 RESID 10 (K): H 7.931 7.931 7.557 0.374 RESID 11 (V): N 118.662 118.662 120.095 -1.433 RESID 11 (V): HA 3.814 3.814 3.829 -0.015 RESID 11 (V): C 178.845 178.845 178.194 0.651 RESID 11 (V): CA 66.988 66.988 66.183 0.805 RESID 11 (V): CB 31.654 31.654 31.696 -0.042 RESID 11 (V): H 8.371 8.371 7.568 0.803 RESID 12 (K): N 123.188 123.188 119.557 3.631 RESID 12 (K): HA 4.226 4.226 3.994 0.232 RESID 12 (K): C 179.098 179.098 178.306 0.792 RESID 12 (K): CA 59.483 59.483 59.127 0.356 RESID 12 (K): CB 32.206 32.206 32.205 0.001 RESID 12 (K): H 8.276 8.276 7.536 0.740 RESID 13 (A): N 121.169 121.169 121.697 -0.528 RESID 13 (A): HA 4.258 4.258 4.040 0.218 RESID 13 (A): C 180.169 180.169 179.364 0.805 RESID 13 (A): CA 54.636 54.636 54.920 -0.284 RESID 13 (A): CB 18.107 18.107 18.436 -0.329 RESID 13 (A): H 7.829 7.829 7.424 0.405 RESID 14 (L): N 118.104 118.104 118.263 -0.159 RESID 14 (L): HA 4.156 4.156 4.032 0.124 RESID 14 (L): C 177.614 177.614 177.896 -0.282 RESID 14 (L): CA 56.605 56.605 57.092 -0.487 RESID 14 (L): CB 42.795 42.795 41.955 0.840 RESID 14 (L): H 7.781 7.781 7.423 0.358 RESID 15 (E): N 120.632 120.632 119.114 1.518 RESID 15 (E): HA 3.367 3.367 3.389 -0.022 RESID 15 (E): C 178.243 178.243 178.614 -0.371 RESID 15 (E): CA 60.586 60.586 59.531 1.055 RESID 15 (E): CB 29.829 29.829 28.905 0.923 RESID 15 (E): H 7.873 7.873 7.314 0.559 RESID 16 (E): N 115.775 115.775 117.297 -1.522 RESID 16 (E): HA 3.959 3.959 3.992 -0.033 RESID 16 (E): C 179.006 179.006 178.800 0.206 RESID 16 (E): CA 59.092 59.092 59.139 -0.047 RESID 16 (E): CB 29.353 29.353 29.478 -0.125 RESID 16 (E): H 7.926 7.926 7.669 0.257 RESID 17 (K): N 118.801 118.801 118.747 0.054 RESID 17 (K): HA 4.094 4.094 4.097 -0.003 RESID 17 (K): C 178.853 178.853 178.626 0.227 RESID 17 (K): CA 58.471 58.471 59.175 -0.704 RESID 17 (K): CB 32.362 32.362 31.832 0.530 RESID 17 (K): H 7.518 7.518 7.607 -0.089 RESID 18 (V): N 118.034 118.034 119.715 -1.681 RESID 18 (V): HA 3.512 3.512 3.660 -0.148 RESID 18 (V): C 178.362 178.362 177.699 0.663 RESID 18 (V): CA 66.019 66.019 66.207 -0.188 RESID 18 (V): CB 31.649 31.649 31.305 0.344 RESID 18 (V): H 8.048 8.048 7.127 0.921 RESID 19 (K): N 118.427 118.427 118.620 -0.193 RESID 19 (K): HA 4.010 4.010 4.101 -0.091 RESID 19 (K): C 177.706 177.706 177.788 -0.082 RESID 19 (K): CA 58.985 58.985 58.837 0.148 RESID 19 (K): CB 32.424 32.424 31.805 0.619 RESID 19 (K): H 8.008 8.008 7.456 0.552 RESID 20 (A): N 119.177 119.177 121.269 -2.092 RESID 20 (A): HA 4.316 4.316 4.340 -0.024 RESID 20 (A): C 178.269 178.269 178.812 -0.543 RESID 20 (A): CA 52.631 52.631 53.469 -0.838 RESID 20 (A): CB 19.133 19.133 18.643 0.490 RESID 20 (A): H 7.259 7.259 7.567 -0.308 RESID 21 (L): N 118.596 118.596 115.227 3.369 RESID 21 (L): HA 4.261 4.261 4.236 0.025 RESID 21 (L): C 177.732 177.732 177.291 0.441 RESID 21 (L): CA 55.657 55.657 55.951 -0.294 RESID 21 (L): CB 43.133 43.133 42.304 0.829 RESID 21 (L): H 7.373 7.373 7.273 0.100 RESID 22 (G): N 107.926 107.926 104.782 3.144 RESID 22 (G): C 173.362 173.362 172.362 1.000 RESID 22 (G): CA 45.197 45.197 44.519 0.678 RESID 22 (G): H 8.144 8.144 7.307 0.837 RESID 23 (G): N 108.242 108.242 106.401 1.841 RESID 23 (G): C 174.110 174.110 172.942 1.168 RESID 23 (G): CA 44.684 44.684 44.915 -0.231 RESID 23 (G): H 8.157 8.157 7.965 0.192 RESID 24 (G): N 106.969 106.969 109.972 -3.003 RESID 24 (G): C 175.172 175.172 174.784 0.388 RESID 24 (G): CA 44.439 44.439 45.402 -0.963 RESID 24 (G): H 8.466 8.466 8.007 0.459 RESID 25 (G): N 108.946 108.946 107.539 1.407 RESID 25 (G): C 176.321 176.321 175.847 0.474 RESID 25 (G): CA 47.099 47.099 46.080 1.019 RESID 25 (G): H 8.618 8.618 8.345 0.273 RESID 26 (R): N 123.559 123.559 121.131 2.428 RESID 26 (R): HA 4.279 4.279 4.609 -0.330 RESID 26 (R): C 178.076 178.076 178.325 -0.249 RESID 26 (R): CA 57.915 57.915 58.529 -0.614 RESID 26 (R): CB 29.910 29.910 30.205 -0.295 RESID 26 (R): H 8.789 8.789 8.369 0.420 RESID 27 (I): N 118.726 118.726 118.615 0.111 RESID 27 (I): HA 3.786 3.786 3.847 -0.061 RESID 27 (I): C 177.639 177.639 177.787 -0.148 RESID 27 (I): CA 63.624 63.624 63.104 0.520 RESID 27 (I): CB 36.955 36.955 36.848 0.107 RESID 27 (I): H 7.762 7.762 8.110 -0.348 RESID 28 (E): N 119.843 119.843 118.598 1.245 RESID 28 (E): HA 4.013 4.013 3.990 0.023 RESID 28 (E): C 179.447 179.447 178.957 0.490 RESID 28 (E): CA 59.583 59.583 59.811 -0.228 RESID 28 (E): CB 29.060 29.060 29.589 -0.529 RESID 28 (E): H 7.867 7.867 7.706 0.161 RESID 29 (E): N 118.447 118.447 119.293 -0.846 RESID 29 (E): HA 4.087 4.087 4.097 -0.010 RESID 29 (E): C 179.310 179.310 178.884 0.426 RESID 29 (E): CA 59.280 59.280 58.700 0.580 RESID 29 (E): CB 29.336 29.336 29.153 0.183 RESID 29 (E): H 7.755 7.755 7.662 0.093 RESID 30 (L): N 121.135 121.135 121.542 -0.407 RESID 30 (L): HA 4.096 4.096 4.017 0.079 RESID 30 (L): C 178.928 178.928 178.724 0.204 RESID 30 (L): CA 58.105 58.105 58.168 -0.063 RESID 30 (L): CB 41.680 41.680 42.155 -0.475 RESID 30 (L): H 7.785 7.785 7.655 0.130 RESID 31 (K): N 119.130 119.130 117.945 1.185 RESID 31 (K): HA 3.870 3.870 4.085 -0.215 RESID 31 (K): C 179.104 179.104 178.972 0.132 RESID 31 (K): CA 60.716 60.716 59.476 1.240 RESID 31 (K): CB 32.256 32.256 31.803 0.453 RESID 31 (K): H 8.413 8.413 7.604 0.809 RESID 32 (K): N 119.200 119.200 119.363 -0.163 RESID 32 (K): HA 4.102 4.102 4.024 0.078 RESID 32 (K): C 179.420 179.420 178.879 0.541 RESID 32 (K): CA 59.457 59.457 59.454 0.003 RESID 32 (K): CB 32.266 32.266 32.254 0.012 RESID 32 (K): H 7.826 7.826 7.536 0.290 RESID 33 (K): N 120.322 120.322 119.174 1.148 RESID 33 (K): HA 4.163 4.163 4.023 0.140 RESID 33 (K): C 179.174 179.174 178.927 0.247 RESID 33 (K): CA 58.748 58.748 59.111 -0.363 RESID 33 (K): CB 31.739 31.739 32.395 -0.656 RESID 33 (K): H 8.003 8.003 7.508 0.495 RESID 34 (Y): N 120.223 120.223 119.468 0.755 RESID 34 (Y): HA 4.056 4.056 4.086 -0.030 RESID 34 (Y): C 176.356 176.356 177.994 -1.638 RESID 34 (Y): CA 61.055 61.055 61.759 -0.704 RESID 34 (Y): CB 38.027 38.027 38.394 -0.367 RESID 34 (Y): H 8.614 8.614 7.595 1.019 RESID 35 (E): N 118.813 118.813 117.142 1.671 RESID 35 (E): HA 3.725 3.725 3.914 -0.189 RESID 35 (E): C 179.787 179.787 178.719 1.068 RESID 35 (E): CA 59.439 59.439 59.701 -0.262 RESID 35 (E): CB 29.128 29.128 29.120 0.007 RESID 35 (E): H 8.103 8.103 7.900 0.203 RESID 36 (E): N 119.670 119.670 119.719 -0.049 RESID 36 (E): HA 4.014 4.014 4.108 -0.094 RESID 36 (E): C 179.295 179.295 178.883 0.412 RESID 36 (E): CA 59.263 59.263 59.233 0.030 RESID 36 (E): CB 29.569 29.569 29.395 0.174 RESID 36 (E): H 8.028 8.028 7.706 0.322 RESID 37 (L): N 121.416 121.416 118.890 2.526 RESID 37 (L): HA 4.019 4.019 3.908 0.111 RESID 37 (L): C 178.277 178.277 178.978 -0.701 RESID 37 (L): CA 57.840 57.840 57.601 0.239 RESID 37 (L): CB 41.629 41.629 41.688 -0.059 RESID 37 (L): H 8.176 8.176 7.387 0.789 RESID 38 (K): N 118.998 118.998 118.644 0.354 RESID 38 (K): HA 3.660 3.660 4.016 -0.356 RESID 38 (K): C 178.923 178.923 178.750 0.173 RESID 38 (K): CA 60.400 60.400 59.899 0.501 RESID 38 (K): CB 32.062 32.062 32.082 -0.020 RESID 38 (K): H 8.260 8.260 7.500 0.760 RESID 39 (K): N 118.070 118.070 118.904 -0.834 RESID 39 (K): HA 4.080 4.080 4.008 0.072 RESID 39 (K): C 178.687 178.687 178.870 -0.183 RESID 39 (K): CA 58.936 58.936 59.407 -0.471 RESID 39 (K): CB 32.149 32.149 32.019 0.130 RESID 39 (K): H 7.380 7.380 7.601 -0.221 RESID 40 (K): N 118.894 118.894 118.813 0.081 RESID 40 (K): HA 4.059 4.059 4.095 -0.036 RESID 40 (K): C 179.758 179.758 178.863 0.895 RESID 40 (K): CA 59.062 59.062 59.311 -0.249 RESID 40 (K): CB 32.388 32.388 32.326 0.062 RESID 40 (K): H 7.919 7.919 7.513 0.406 RESID 41 (I): N 118.270 118.270 118.604 -0.334 RESID 41 (I): HA 3.697 3.697 3.758 -0.061 RESID 41 (I): C 178.211 178.211 176.997 1.214 RESID 41 (I): CA 64.714 64.714 64.329 0.385 RESID 41 (I): CB 37.839 37.839 37.807 0.032 RESID 41 (I): H 8.199 8.199 7.375 0.824 RESID 42 (E): N 120.117 120.117 117.749 2.368 RESID 42 (E): HA 4.091 4.091 4.030 0.061 RESID 42 (E): C 178.736 178.736 177.732 1.004 RESID 42 (E): CA 58.880 58.880 58.762 0.118 RESID 42 (E): CB 29.391 29.391 29.918 -0.527 RESID 42 (E): H 7.738 7.738 7.478 0.260 RESID 43 (E): N 117.194 117.194 116.392 0.802 RESID 43 (E): HA 4.299 4.299 4.173 0.126 RESID 43 (E): C 177.658 177.658 177.537 0.121 RESID 43 (E): CA 56.793 56.793 57.554 -0.761 RESID 43 (E): CB 29.933 29.933 30.456 -0.523 RESID 43 (E): H 7.698 7.698 7.538 0.160 RESID 44 (L): N 120.812 120.812 117.701 3.111 RESID 44 (L): HA 4.239 4.239 4.306 -0.067 RESID 44 (L): C 178.682 178.682 177.082 1.600 RESID 44 (L): CA 56.496 56.496 55.340 1.156 RESID 44 (L): CB 42.647 42.647 42.526 0.121 RESID 44 (L): H 7.593 7.593 7.451 0.142 RESID 45 (G): N 108.681 108.681 106.932 1.749 RESID 45 (G): C 174.957 174.957 173.849 1.108 RESID 45 (G): CA 46.086 46.086 45.067 1.019 RESID 45 (G): H 8.234 8.234 8.641 -0.407 RESID 46 (G): N 108.057 108.057 106.237 1.820 RESID 46 (G): C 174.777 174.777 173.633 1.144 RESID 46 (G): CA 45.364 45.364 44.746 0.618 RESID 46 (G): H 8.182 8.182 7.467 0.715 RESID 47 (G): N 108.494 108.494 108.666 -0.172 RESID 47 (G): C 174.572 174.572 174.686 -0.114 RESID 47 (G): CA 45.155 45.155 45.504 -0.349 RESID 47 (G): H 8.087 8.087 8.317 -0.230 RESID 48 (G): N 108.285 108.285 111.097 -2.812 RESID 48 (G): C 174.495 174.495 173.895 0.600 RESID 48 (G): CA 45.454 45.454 45.377 0.077 RESID 48 (G): H 8.323 8.323 8.317 0.006 RESID 49 (E): N 121.070 121.070 120.379 0.691 RESID 49 (E): HA 4.417 4.417 4.423 -0.006 RESID 49 (E): C 177.226 177.226 178.120 -0.894 RESID 49 (E): CA 56.571 56.571 57.326 -0.755 RESID 49 (E): CB 29.666 29.666 30.002 -0.335 RESID 49 (E): H 8.483 8.483 8.078 0.405 RESID 50 (V): N 121.794 121.794 117.149 4.645 RESID 50 (V): HA 3.781 3.781 3.754 0.027 RESID 50 (V): C 176.860 176.860 177.488 -0.628 RESID 50 (V): CA 65.080 65.080 65.307 -0.227 RESID 50 (V): CB 32.253 32.253 31.323 0.930 RESID 50 (V): H 8.068 8.068 7.938 0.130 RESID 51 (K): N 120.593 120.593 119.919 0.674 RESID 51 (K): HA 4.207 4.207 4.476 -0.269 RESID 51 (K): C 178.667 178.667 178.961 -0.294 RESID 51 (K): CA 59.335 59.335 59.243 0.092 RESID 51 (K): CB 32.258 32.258 31.806 0.452 RESID 51 (K): H 8.253 8.253 8.416 -0.163 RESID 52 (K): N 117.572 117.572 120.133 -2.561 RESID 52 (K): HA 4.168 4.168 4.056 0.112 RESID 52 (K): C 179.248 179.248 179.013 0.235 RESID 52 (K): CA 59.014 59.014 59.330 -0.316 RESID 52 (K): CB 32.180 32.180 32.478 -0.298 RESID 52 (K): H 7.629 7.629 7.722 -0.093 RESID 53 (V): N 119.059 119.059 119.192 -0.133 RESID 53 (V): HA 3.792 3.792 3.620 0.172 RESID 53 (V): C 177.987 177.987 177.591 0.396 RESID 53 (V): CA 66.031 66.031 66.741 -0.710 RESID 53 (V): CB 31.371 31.371 31.748 -0.377 RESID 53 (V): H 7.638 7.638 7.511 0.127 RESID 54 (E): N 120.388 120.388 119.447 0.941 RESID 54 (E): HA 3.844 3.844 3.911 -0.067 RESID 54 (E): C 179.624 179.624 178.824 0.800 RESID 54 (E): CA 60.241 60.241 59.877 0.364 RESID 54 (E): CB 29.818 29.818 29.274 0.544 RESID 54 (E): H 8.603 8.603 7.622 0.981 RESID 55 (E): N 118.533 118.533 118.818 -0.285 RESID 55 (E): HA 4.089 4.089 4.080 0.009 RESID 55 (E): C 179.158 179.158 178.932 0.226 RESID 55 (E): CA 59.334 59.334 59.242 0.092 RESID 55 (E): CB 29.337 29.337 29.575 -0.238 RESID 55 (E): H 7.904 7.904 7.567 0.337 RESID 56 (E): N 120.258 120.258 119.596 0.662 RESID 56 (E): HA 4.100 4.100 4.029 0.071 RESID 56 (E): C 179.867 179.867 179.270 0.597 RESID 56 (E): CA 59.663 59.663 59.283 0.380 RESID 56 (E): CB 30.050 30.050 29.461 0.589 RESID 56 (E): H 7.902 7.902 7.496 0.406 RESID 57 (V): N 121.168 121.168 119.971 1.197 RESID 57 (V): HA 3.568 3.568 3.568 -0.000 RESID 57 (V): C 176.994 176.994 177.235 -0.241 RESID 57 (V): CA 66.896 66.896 65.300 1.596 RESID 57 (V): CB 31.527 31.527 31.550 -0.023 RESID 57 (V): H 8.613 8.613 7.513 1.100 RESID 58 (K): N 120.234 120.234 119.209 1.025 RESID 58 (K): HA 4.202 4.202 3.973 0.229 RESID 58 (K): C 179.131 179.131 179.221 -0.090 RESID 58 (K): CA 59.587 59.587 59.139 0.449 RESID 58 (K): CB 32.291 32.291 31.810 0.481 RESID 58 (K): H 7.810 7.810 7.458 0.352 RESID 59 (K): N 118.301 118.301 118.493 -0.192 RESID 59 (K): HA 4.093 4.093 4.047 0.046 RESID 59 (K): C 179.281 179.281 178.522 0.759 RESID 59 (K): CA 59.428 59.428 59.170 0.258 RESID 59 (K): CB 32.379 32.379 32.123 0.256 RESID 59 (K): H 7.876 7.876 7.436 0.440 RESID 60 (L): N 121.224 121.224 120.148 1.076 RESID 60 (L): HA 4.234 4.234 4.003 0.232 RESID 60 (L): C 178.636 178.636 178.798 -0.162 RESID 60 (L): CA 58.157 58.157 57.829 0.328 RESID 60 (L): CB 41.634 41.634 41.321 0.313 RESID 60 (L): H 7.893 7.893 7.650 0.243 RESID 61 (E): N 118.660 118.660 118.072 0.588 RESID 61 (E): HA 3.799 3.799 4.079 -0.280 RESID 61 (E): C 179.094 179.094 178.762 0.332 RESID 61 (E): CA 60.272 60.272 59.015 1.257 RESID 61 (E): CB 30.003 30.003 28.655 1.348 RESID 61 (E): H 8.644 8.644 7.817 0.827 RESID 62 (E): N 117.555 117.555 119.605 -2.050 RESID 62 (E): HA 3.996 3.996 4.005 -0.009 RESID 62 (E): C 178.940 178.940 179.095 -0.155 RESID 62 (E): CA 59.168 59.168 59.347 -0.180 RESID 62 (E): CB 29.547 29.547 29.141 0.406 RESID 62 (E): H 7.995 7.995 7.573 0.422 RESID 63 (E): N 119.097 119.097 118.224 0.873 RESID 63 (E): HA 4.029 4.029 4.135 -0.106 RESID 63 (E): C 179.890 179.890 179.026 0.864 RESID 63 (E): CA 59.341 59.341 58.809 0.532 RESID 63 (E): CB 29.667 29.667 29.113 0.555 RESID 63 (E): H 7.983 7.983 7.719 0.264 RESID 64 (I): N 118.247 118.247 118.741 -0.494 RESID 64 (I): HA 3.720 3.720 3.851 -0.131 RESID 64 (I): C 177.858 177.858 177.515 0.343 RESID 64 (I): CA 64.496 64.496 64.127 0.369 RESID 64 (I): CB 37.981 37.981 37.440 0.541 RESID 64 (I): H 8.261 8.261 7.305 0.956 RESID 65 (K): N 118.693 118.693 119.708 -1.015 RESID 65 (K): HA 4.098 4.098 4.175 -0.077 RESID 65 (K): C 177.244 177.244 177.638 -0.394 RESID 65 (K): CA 58.653 58.653 57.914 0.738 RESID 65 (K): CB 32.705 32.705 32.297 0.408 RESID 65 (K): H 7.661 7.661 7.593 0.068 RESID 66 (K): N 116.933 116.933 117.130 -0.197 RESID 66 (K): HA 4.338 4.338 4.121 0.217 RESID 66 (K): C 176.011 176.011 177.422 -1.411 RESID 66 (K): CA 56.459 56.459 57.849 -1.391 RESID 66 (K): CB 33.131 33.131 32.837 0.294 RESID 66 (K): H 7.261 7.261 7.533 -0.272 N HA C CA CB H RESID 3 (R): 2.905 0.185 0.090 -0.269 1.782 0.376 RESID 4 (V): -0.189 0.093 -0.485 -0.606 0.252 0.201 RESID 5 (K): 1.758 0.216 0.129 -0.604 0.006 0.478 RESID 6 (A): -1.818 0.115 1.120 0.003 0.029 -0.279 RESID 7 (L): 1.113 0.114 -0.073 -0.331 0.884 -0.001 RESID 8 (E): 1.708 -0.197 1.092 0.591 0.696 0.618 RESID 9 (E): -0.589 -0.029 0.602 0.166 0.301 0.425 RESID 10 (K): 1.879 0.021 0.262 0.212 0.311 0.374 RESID 11 (V): -1.433 -0.015 0.651 0.805 -0.042 0.803 RESID 12 (K): 3.631 0.232 0.792 0.356 0.001 0.740 RESID 13 (A): -0.528 0.218 0.805 -0.284 -0.329 0.405 RESID 14 (L): -0.159 0.124 -0.282 -0.487 0.840 0.358 RESID 15 (E): 1.518 -0.022 -0.371 1.055 0.923 0.559 RESID 16 (E): -1.522 -0.033 0.206 -0.047 -0.125 0.257 RESID 17 (K): 0.054 -0.003 0.227 -0.704 0.530 -0.089 RESID 18 (V): -1.681 -0.148 0.663 -0.188 0.344 0.921 RESID 19 (K): -0.193 -0.091 -0.082 0.148 0.619 0.552 RESID 20 (A): -2.092 -0.024 -0.543 -0.838 0.490 -0.308 RESID 21 (L): 3.369 0.025 0.441 -0.294 0.829 0.100 RESID 22 (G): 3.144 ----- 1.000 0.678 ----- 0.837 RESID 23 (G): 1.841 ----- 1.168 -0.231 ----- 0.192 RESID 24 (G): -3.003 ----- 0.388 -0.963 ----- 0.459 RESID 25 (G): 1.407 ----- 0.474 1.019 ----- 0.273 RESID 26 (R): 2.428 -0.330 -0.249 -0.614 -0.295 0.420 RESID 27 (I): 0.111 -0.061 -0.148 0.520 0.107 -0.348 RESID 28 (E): 1.245 0.023 0.490 -0.228 -0.529 0.161 RESID 29 (E): -0.846 -0.010 0.426 0.580 0.183 0.093 RESID 30 (L): -0.407 0.079 0.204 -0.063 -0.475 0.130 RESID 31 (K): 1.185 -0.215 0.132 1.240 0.453 0.809 RESID 32 (K): -0.163 0.078 0.541 0.003 0.012 0.290 RESID 33 (K): 1.148 0.140 0.247 -0.363 -0.656 0.495 RESID 34 (Y): 0.755 -0.030 -1.638 -0.704 -0.367 1.019 RESID 35 (E): 1.671 -0.189 1.068 -0.262 0.007 0.203 RESID 36 (E): -0.049 -0.094 0.412 0.030 0.174 0.322 RESID 37 (L): 2.526 0.111 -0.701 0.239 -0.059 0.789 RESID 38 (K): 0.354 -0.356 0.173 0.501 -0.020 0.760 RESID 39 (K): -0.834 0.072 -0.183 -0.471 0.130 -0.221 RESID 40 (K): 0.081 -0.036 0.895 -0.249 0.062 0.406 RESID 41 (I): -0.334 -0.061 1.214 0.385 0.032 0.824 RESID 42 (E): 2.368 0.061 1.004 0.118 -0.527 0.260 RESID 43 (E): 0.802 0.126 0.121 -0.761 -0.523 0.160 RESID 44 (L): 3.111 -0.067 1.600 1.156 0.121 0.142 RESID 45 (G): 1.749 ----- 1.108 1.019 ----- -0.407 RESID 46 (G): 1.820 ----- 1.144 0.618 ----- 0.715 RESID 47 (G): -0.172 ----- -0.114 -0.349 ----- -0.230 RESID 48 (G): -2.812 ----- 0.600 0.077 ----- 0.006 RESID 49 (E): 0.691 -0.006 -0.894 -0.755 -0.335 0.405 RESID 50 (V): 4.645 0.027 -0.628 -0.227 0.930 0.130 RESID 51 (K): 0.674 -0.269 -0.294 0.092 0.452 -0.163 RESID 52 (K): -2.561 0.112 0.235 -0.316 -0.298 -0.093 RESID 53 (V): -0.133 0.172 0.396 -0.710 -0.377 0.127 RESID 54 (E): 0.941 -0.067 0.800 0.364 0.544 0.981 RESID 55 (E): -0.285 0.009 0.226 0.092 -0.238 0.337 RESID 56 (E): 0.662 0.071 0.597 0.380 0.589 0.406 RESID 57 (V): 1.197 -0.000 -0.241 1.596 -0.023 1.100 RESID 58 (K): 1.025 0.229 -0.090 0.449 0.481 0.352 RESID 59 (K): -0.192 0.046 0.759 0.258 0.256 0.440 RESID 60 (L): 1.076 0.232 -0.162 0.328 0.313 0.243 RESID 61 (E): 0.588 -0.280 0.332 1.257 1.348 0.827 RESID 62 (E): -2.050 -0.009 -0.155 -0.180 0.406 0.422 RESID 63 (E): 0.873 -0.106 0.864 0.532 0.555 0.264 RESID 64 (I): -0.494 -0.131 0.343 0.369 0.541 0.956 RESID 65 (K): -1.015 -0.077 -0.394 0.738 0.408 0.068 RESID 66 (K): -0.197 0.217 -1.411 -1.391 0.294 -0.272 DATA CS_STAT_INFO N RMS: 1.671 ppm Count: 64 Average Difference: -0.505 +/- 1.606 ppm DATA CS_STAT_INFO HA RMS: 0.165 ppm Count: 73 Average Difference: -0.027 +/- 0.164 ppm DATA CS_STAT_INFO C RMS: 0.678 ppm Count: 64 Average Difference: -0.264 +/- 0.629 ppm DATA CS_STAT_INFO CA RMS: 0.623 ppm Count: 65 Average Difference: -0.050 +/- 0.626 ppm DATA CS_STAT_INFO CB RMS: 0.525 ppm Count: 56 Average Difference: -0.215 +/- 0.484 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 64 Average Difference: -0.337 +/- 0.367 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.560 4.560 4.665 -0.105 RESID 2 (S): CA 58.366 58.366 59.020 -0.654 RESID 3 (R): N 125.213 125.213 123.440 1.773 RESID 3 (R): HA 4.266 4.266 4.186 0.080 RESID 3 (R): C 178.381 178.381 178.285 0.096 RESID 3 (R): CA 58.396 58.396 58.452 -0.056 RESID 3 (R): CB 30.655 30.655 29.339 1.316 RESID 3 (R): H 8.874 8.874 8.413 0.461 RESID 4 (V): N 119.320 119.320 119.743 -0.423 RESID 4 (V): HA 3.798 3.798 3.774 0.024 RESID 4 (V): C 177.004 177.004 177.589 -0.585 RESID 4 (V): CA 65.515 65.515 65.811 -0.296 RESID 4 (V): CB 31.803 31.803 31.129 0.674 RESID 4 (V): H 8.112 8.112 8.114 -0.002 RESID 5 (K): N 122.279 122.279 120.252 2.027 RESID 5 (K): HA 4.162 4.162 3.921 0.241 RESID 5 (K): C 178.547 178.547 178.080 0.467 RESID 5 (K): CA 58.758 58.758 58.877 -0.119 RESID 5 (K): CB 32.010 32.010 31.205 0.805 RESID 5 (K): H 7.847 7.847 8.054 -0.207 RESID 6 (A): N 120.295 120.295 121.559 -1.264 RESID 6 (A): HA 4.211 4.211 4.039 0.172 RESID 6 (A): C 180.834 180.834 179.260 1.574 RESID 6 (A): CA 54.903 54.903 55.038 -0.135 RESID 6 (A): CB 18.132 18.132 18.246 -0.114 RESID 6 (A): H 7.975 7.975 7.807 0.168 RESID 7 (L): N 119.570 119.570 118.326 1.244 RESID 7 (L): HA 4.172 4.172 4.060 0.112 RESID 7 (L): C 178.431 178.431 178.536 -0.105 RESID 7 (L): CA 57.679 57.679 57.897 -0.218 RESID 7 (L): CB 42.035 42.035 41.071 0.964 RESID 7 (L): H 7.650 7.650 7.647 0.003 RESID 8 (E): N 119.934 119.934 118.400 1.534 RESID 8 (E): HA 3.859 3.859 4.059 -0.200 RESID 8 (E): C 179.534 179.534 178.587 0.947 RESID 8 (E): CA 60.037 60.037 59.373 0.664 RESID 8 (E): CB 29.467 29.467 28.717 0.750 RESID 8 (E): H 8.411 8.411 7.832 0.579 RESID 9 (E): N 118.234 118.234 118.976 -0.742 RESID 9 (E): HA 4.060 4.060 4.095 -0.035 RESID 9 (E): C 179.596 179.596 178.950 0.646 RESID 9 (E): CA 59.330 59.330 59.159 0.171 RESID 9 (E): CB 29.418 29.418 29.260 0.158 RESID 9 (E): H 8.206 8.206 7.735 0.471 RESID 10 (K): N 121.042 121.042 119.038 2.004 RESID 10 (K): HA 4.183 4.183 4.163 0.020 RESID 10 (K): C 179.380 179.380 179.140 0.240 RESID 10 (K): CA 59.325 59.325 59.134 0.191 RESID 10 (K): CB 32.409 32.409 32.129 0.280 RESID 10 (K): H 7.931 7.931 7.554 0.377 RESID 11 (V): N 118.662 118.662 120.101 -1.439 RESID 11 (V): HA 3.814 3.814 3.847 -0.033 RESID 11 (V): C 178.845 178.845 178.078 0.767 RESID 11 (V): CA 66.988 66.988 66.316 0.672 RESID 11 (V): CB 31.654 31.654 31.659 -0.005 RESID 11 (V): H 8.371 8.371 7.598 0.773 RESID 12 (K): N 123.188 123.188 119.669 3.519 RESID 12 (K): HA 4.226 4.226 3.951 0.275 RESID 12 (K): C 179.098 179.098 178.388 0.710 RESID 12 (K): CA 59.483 59.483 59.360 0.123 RESID 12 (K): CB 32.206 32.206 32.336 -0.129 RESID 12 (K): H 8.276 8.276 7.542 0.734 RESID 13 (A): N 121.169 121.169 121.602 -0.433 RESID 13 (A): HA 4.258 4.258 4.057 0.201 RESID 13 (A): C 180.169 180.169 179.667 0.502 RESID 13 (A): CA 54.636 54.636 54.819 -0.183 RESID 13 (A): CB 18.107 18.107 18.188 -0.081 RESID 13 (A): H 7.829 7.829 7.474 0.355 RESID 14 (L): N 118.104 118.104 118.287 -0.183 RESID 14 (L): HA 4.156 4.156 3.990 0.166 RESID 14 (L): C 177.614 177.614 177.810 -0.196 RESID 14 (L): CA 56.605 56.605 57.178 -0.573 RESID 14 (L): CB 42.795 42.795 41.878 0.917 RESID 14 (L): H 7.781 7.781 7.376 0.405 RESID 15 (E): N 120.632 120.632 118.827 1.805 RESID 15 (E): HA 3.367 3.367 3.388 -0.021 RESID 15 (E): C 178.243 178.243 178.634 -0.391 RESID 15 (E): CA 60.586 60.586 59.516 1.070 RESID 15 (E): CB 29.829 29.829 28.984 0.845 RESID 15 (E): H 7.873 7.873 7.244 0.629 RESID 16 (E): N 115.775 115.775 117.068 -1.293 RESID 16 (E): HA 3.959 3.959 4.007 -0.048 RESID 16 (E): C 179.006 179.006 178.707 0.299 RESID 16 (E): CA 59.092 59.092 59.105 -0.013 RESID 16 (E): CB 29.353 29.353 29.382 -0.029 RESID 16 (E): H 7.926 7.926 7.697 0.229 RESID 17 (K): N 118.801 118.801 118.806 -0.005 RESID 17 (K): HA 4.094 4.094 4.081 0.013 RESID 17 (K): C 178.853 178.853 178.345 0.508 RESID 17 (K): CA 58.471 58.471 58.654 -0.183 RESID 17 (K): CB 32.362 32.362 31.801 0.561 RESID 17 (K): H 7.518 7.518 7.346 0.172 RESID 18 (V): N 118.034 118.034 119.149 -1.115 RESID 18 (V): HA 3.512 3.512 3.721 -0.209 RESID 18 (V): C 178.362 178.362 178.397 -0.035 RESID 18 (V): CA 66.019 66.019 65.734 0.285 RESID 18 (V): CB 31.649 31.649 31.772 -0.123 RESID 18 (V): H 8.048 8.048 7.400 0.648 RESID 19 (K): N 118.427 118.427 119.147 -0.720 RESID 19 (K): HA 4.010 4.010 4.135 -0.125 RESID 19 (K): C 177.706 177.706 177.868 -0.162 RESID 19 (K): CA 58.985 58.985 58.785 0.200 RESID 19 (K): CB 32.424 32.424 31.688 0.736 RESID 19 (K): H 8.008 8.008 7.568 0.440 RESID 20 (A): N 119.177 119.177 119.928 -0.751 RESID 20 (A): HA 4.316 4.316 4.291 0.025 RESID 20 (A): C 178.269 178.269 178.304 -0.035 RESID 20 (A): CA 52.631 52.631 52.889 -0.258 RESID 20 (A): CB 19.133 19.133 18.730 0.403 RESID 20 (A): H 7.259 7.259 7.434 -0.175 RESID 21 (L): N 118.596 118.596 117.625 0.971 RESID 21 (L): HA 4.261 4.261 4.071 0.190 RESID 21 (L): C 177.732 177.732 177.306 0.426 RESID 21 (L): CA 55.657 55.657 56.259 -0.602 RESID 21 (L): CB 43.133 43.133 42.409 0.724 RESID 21 (L): H 7.373 7.373 7.550 -0.177 RESID 22 (G): N 107.926 107.926 105.912 2.014 RESID 22 (G): C 173.362 173.362 173.676 -0.314 RESID 22 (G): CA 45.197 45.197 44.768 0.429 RESID 22 (G): H 8.144 8.144 7.464 0.680 RESID 23 (G): N 108.242 108.242 108.050 0.192 RESID 23 (G): C 174.110 174.110 173.816 0.294 RESID 23 (G): CA 44.684 44.684 44.657 0.027 RESID 23 (G): H 8.157 8.157 7.844 0.313 RESID 24 (G): N 106.969 106.969 107.133 -0.164 RESID 24 (G): C 175.172 175.172 175.068 0.104 RESID 24 (G): CA 44.439 44.439 44.339 0.100 RESID 24 (G): H 8.466 8.466 8.263 0.203 RESID 25 (G): N 108.946 108.946 109.753 -0.807 RESID 25 (G): C 176.321 176.321 175.392 0.929 RESID 25 (G): CA 47.099 47.099 45.320 1.779 RESID 25 (G): H 8.618 8.618 7.902 0.716 RESID 26 (R): N 123.559 123.559 122.853 0.706 RESID 26 (R): HA 4.279 4.279 4.342 -0.063 RESID 26 (R): C 178.076 178.076 178.327 -0.251 RESID 26 (R): CA 57.915 57.915 58.356 -0.441 RESID 26 (R): CB 29.910 29.910 29.671 0.239 RESID 26 (R): H 8.789 8.789 8.497 0.292 RESID 27 (I): N 118.726 118.726 119.172 -0.446 RESID 27 (I): HA 3.786 3.786 3.861 -0.075 RESID 27 (I): C 177.639 177.639 178.097 -0.458 RESID 27 (I): CA 63.624 63.624 64.552 -0.928 RESID 27 (I): CB 36.955 36.955 37.056 -0.101 RESID 27 (I): H 7.762 7.762 8.063 -0.301 RESID 28 (E): N 119.843 119.843 118.924 0.919 RESID 28 (E): HA 4.013 4.013 4.042 -0.029 RESID 28 (E): C 179.447 179.447 179.203 0.244 RESID 28 (E): CA 59.583 59.583 59.929 -0.346 RESID 28 (E): CB 29.060 29.060 28.927 0.133 RESID 28 (E): H 7.867 7.867 8.554 -0.687 RESID 29 (E): N 118.447 118.447 119.101 -0.654 RESID 29 (E): HA 4.087 4.087 4.068 0.019 RESID 29 (E): C 179.310 179.310 178.996 0.314 RESID 29 (E): CA 59.280 59.280 58.720 0.560 RESID 29 (E): CB 29.336 29.336 29.162 0.174 RESID 29 (E): H 7.755 7.755 7.902 -0.147 RESID 30 (L): N 121.135 121.135 121.325 -0.190 RESID 30 (L): HA 4.096 4.096 3.996 0.100 RESID 30 (L): C 178.928 178.928 178.725 0.203 RESID 30 (L): CA 58.105 58.105 58.252 -0.147 RESID 30 (L): CB 41.680 41.680 42.141 -0.461 RESID 30 (L): H 7.785 7.785 7.586 0.199 RESID 31 (K): N 119.130 119.130 117.763 1.367 RESID 31 (K): HA 3.870 3.870 4.095 -0.225 RESID 31 (K): C 179.104 179.104 179.046 0.058 RESID 31 (K): CA 60.716 60.716 59.441 1.275 RESID 31 (K): CB 32.256 32.256 31.869 0.387 RESID 31 (K): H 8.413 8.413 7.624 0.789 RESID 32 (K): N 119.200 119.200 119.169 0.031 RESID 32 (K): HA 4.102 4.102 3.999 0.103 RESID 32 (K): C 179.420 179.420 178.955 0.465 RESID 32 (K): CA 59.457 59.457 59.473 -0.016 RESID 32 (K): CB 32.266 32.266 32.136 0.130 RESID 32 (K): H 7.826 7.826 7.514 0.312 RESID 33 (K): N 120.322 120.322 119.195 1.127 RESID 33 (K): HA 4.163 4.163 4.036 0.127 RESID 33 (K): C 179.174 179.174 178.655 0.519 RESID 33 (K): CA 58.748 58.748 59.007 -0.259 RESID 33 (K): CB 31.739 31.739 32.211 -0.472 RESID 33 (K): H 8.003 8.003 7.510 0.493 RESID 34 (Y): N 120.223 120.223 119.511 0.712 RESID 34 (Y): HA 4.056 4.056 4.101 -0.045 RESID 34 (Y): C 176.356 176.356 177.990 -1.634 RESID 34 (Y): CA 61.055 61.055 61.607 -0.552 RESID 34 (Y): CB 38.027 38.027 38.343 -0.316 RESID 34 (Y): H 8.614 8.614 7.555 1.059 RESID 35 (E): N 118.813 118.813 116.896 1.917 RESID 35 (E): HA 3.725 3.725 3.932 -0.207 RESID 35 (E): C 179.787 179.787 178.823 0.964 RESID 35 (E): CA 59.439 59.439 59.963 -0.524 RESID 35 (E): CB 29.128 29.128 29.032 0.096 RESID 35 (E): H 8.103 8.103 7.832 0.271 RESID 36 (E): N 119.670 119.670 119.498 0.172 RESID 36 (E): HA 4.014 4.014 4.105 -0.091 RESID 36 (E): C 179.295 179.295 178.965 0.330 RESID 36 (E): CA 59.263 59.263 59.051 0.212 RESID 36 (E): CB 29.569 29.569 29.173 0.396 RESID 36 (E): H 8.028 8.028 7.771 0.257 RESID 37 (L): N 121.416 121.416 119.218 2.198 RESID 37 (L): HA 4.019 4.019 3.989 0.030 RESID 37 (L): C 178.277 178.277 179.043 -0.766 RESID 37 (L): CA 57.840 57.840 58.119 -0.279 RESID 37 (L): CB 41.629 41.629 41.362 0.267 RESID 37 (L): H 8.176 8.176 7.428 0.748 RESID 38 (K): N 118.998 118.998 118.537 0.461 RESID 38 (K): HA 3.660 3.660 3.950 -0.290 RESID 38 (K): C 178.923 178.923 178.769 0.154 RESID 38 (K): CA 60.400 60.400 60.126 0.274 RESID 38 (K): CB 32.062 32.062 31.985 0.077 RESID 38 (K): H 8.260 8.260 7.640 0.620 RESID 39 (K): N 118.070 118.070 118.356 -0.286 RESID 39 (K): HA 4.080 4.080 4.043 0.037 RESID 39 (K): C 178.687 178.687 179.019 -0.332 RESID 39 (K): CA 58.936 58.936 59.756 -0.820 RESID 39 (K): CB 32.149 32.149 32.118 0.031 RESID 39 (K): H 7.380 7.380 7.777 -0.397 RESID 40 (K): N 118.894 118.894 120.418 -1.524 RESID 40 (K): HA 4.059 4.059 4.048 0.011 RESID 40 (K): C 179.758 179.758 178.913 0.845 RESID 40 (K): CA 59.062 59.062 59.544 -0.482 RESID 40 (K): CB 32.388 32.388 32.368 0.020 RESID 40 (K): H 7.919 7.919 7.336 0.583 RESID 41 (I): N 118.270 118.270 118.645 -0.375 RESID 41 (I): HA 3.697 3.697 3.733 -0.036 RESID 41 (I): C 178.211 178.211 177.042 1.169 RESID 41 (I): CA 64.714 64.714 64.866 -0.152 RESID 41 (I): CB 37.839 37.839 37.772 0.067 RESID 41 (I): H 8.199 8.199 7.477 0.722 RESID 42 (E): N 120.117 120.117 117.387 2.730 RESID 42 (E): HA 4.091 4.091 4.049 0.042 RESID 42 (E): C 178.736 178.736 177.514 1.222 RESID 42 (E): CA 58.880 58.880 58.634 0.246 RESID 42 (E): CB 29.391 29.391 29.927 -0.536 RESID 42 (E): H 7.738 7.738 7.493 0.245 RESID 43 (E): N 117.194 117.194 116.741 0.453 RESID 43 (E): HA 4.299 4.299 4.197 0.102 RESID 43 (E): C 177.658 177.658 177.128 0.530 RESID 43 (E): CA 56.793 56.793 56.799 -0.006 RESID 43 (E): CB 29.933 29.933 30.349 -0.416 RESID 43 (E): H 7.698 7.698 7.489 0.209 RESID 44 (L): N 120.812 120.812 120.780 0.032 RESID 44 (L): HA 4.239 4.239 4.055 0.184 RESID 44 (L): C 178.682 178.682 177.227 1.455 RESID 44 (L): CA 56.496 56.496 55.222 1.274 RESID 44 (L): CB 42.647 42.647 42.481 0.166 RESID 44 (L): H 7.593 7.593 7.516 0.077 RESID 45 (G): N 108.681 108.681 110.722 -2.041 RESID 45 (G): C 174.957 174.957 173.579 1.378 RESID 45 (G): CA 46.086 46.086 45.082 1.004 RESID 45 (G): H 8.234 8.234 8.439 -0.205 RESID 46 (G): N 108.057 108.057 107.003 1.054 RESID 46 (G): C 174.777 174.777 173.603 1.174 RESID 46 (G): CA 45.364 45.364 45.216 0.148 RESID 46 (G): H 8.182 8.182 7.763 0.419 RESID 47 (G): N 108.494 108.494 109.556 -1.062 RESID 47 (G): C 174.572 174.572 174.377 0.195 RESID 47 (G): CA 45.155 45.155 45.551 -0.396 RESID 47 (G): H 8.087 8.087 8.007 0.080 RESID 48 (G): N 108.285 108.285 107.392 0.893 RESID 48 (G): C 174.495 174.495 173.929 0.566 RESID 48 (G): CA 45.454 45.454 45.020 0.434 RESID 48 (G): H 8.323 8.323 8.314 0.009 RESID 49 (E): N 121.070 121.070 119.477 1.593 RESID 49 (E): HA 4.417 4.417 4.507 -0.090 RESID 49 (E): C 177.226 177.226 177.938 -0.712 RESID 49 (E): CA 56.571 56.571 56.801 -0.230 RESID 49 (E): CB 29.666 29.666 30.176 -0.510 RESID 49 (E): H 8.483 8.483 8.178 0.305 RESID 50 (V): N 121.794 121.794 117.116 4.678 RESID 50 (V): HA 3.781 3.781 3.585 0.196 RESID 50 (V): C 176.860 176.860 177.296 -0.436 RESID 50 (V): CA 65.080 65.080 66.302 -1.222 RESID 50 (V): CB 32.253 32.253 31.566 0.687 RESID 50 (V): H 8.068 8.068 7.791 0.277 RESID 51 (K): N 120.593 120.593 117.791 2.802 RESID 51 (K): HA 4.207 4.207 4.450 -0.243 RESID 51 (K): C 178.667 178.667 178.585 0.082 RESID 51 (K): CA 59.335 59.335 59.107 0.228 RESID 51 (K): CB 32.258 32.258 31.737 0.521 RESID 51 (K): H 8.253 8.253 8.265 -0.012 RESID 52 (K): N 117.572 117.572 119.605 -2.033 RESID 52 (K): HA 4.168 4.168 4.117 0.051 RESID 52 (K): C 179.248 179.248 178.637 0.611 RESID 52 (K): CA 59.014 59.014 58.779 0.235 RESID 52 (K): CB 32.180 32.180 32.068 0.112 RESID 52 (K): H 7.629 7.629 7.706 -0.077 RESID 53 (V): N 119.059 119.059 119.051 0.008 RESID 53 (V): HA 3.792 3.792 3.989 -0.197 RESID 53 (V): C 177.987 177.987 178.428 -0.441 RESID 53 (V): CA 66.031 66.031 65.189 0.841 RESID 53 (V): CB 31.371 31.371 31.236 0.135 RESID 53 (V): H 7.638 7.638 7.457 0.181 RESID 54 (E): N 120.388 120.388 119.202 1.186 RESID 54 (E): HA 3.844 3.844 3.943 -0.099 RESID 54 (E): C 179.624 179.624 178.677 0.947 RESID 54 (E): CA 60.241 60.241 59.749 0.492 RESID 54 (E): CB 29.818 29.818 29.135 0.683 RESID 54 (E): H 8.603 8.603 7.657 0.946 RESID 55 (E): N 118.533 118.533 119.626 -1.093 RESID 55 (E): HA 4.089 4.089 4.034 0.055 RESID 55 (E): C 179.158 179.158 178.728 0.430 RESID 55 (E): CA 59.334 59.334 59.217 0.117 RESID 55 (E): CB 29.337 29.337 29.774 -0.438 RESID 55 (E): H 7.904 7.904 7.649 0.255 RESID 56 (E): N 120.258 120.258 118.591 1.667 RESID 56 (E): HA 4.100 4.100 4.029 0.071 RESID 56 (E): C 179.867 179.867 178.932 0.935 RESID 56 (E): CA 59.663 59.663 58.778 0.885 RESID 56 (E): CB 30.050 30.050 29.202 0.848 RESID 56 (E): H 7.902 7.902 7.639 0.263 RESID 57 (V): N 121.168 121.168 120.978 0.190 RESID 57 (V): HA 3.568 3.568 3.481 0.087 RESID 57 (V): C 176.994 176.994 177.220 -0.226 RESID 57 (V): CA 66.896 66.896 66.002 0.894 RESID 57 (V): CB 31.527 31.527 31.780 -0.253 RESID 57 (V): H 8.613 8.613 7.468 1.145 RESID 58 (K): N 120.234 120.234 118.169 2.065 RESID 58 (K): HA 4.202 4.202 3.994 0.208 RESID 58 (K): C 179.131 179.131 178.829 0.302 RESID 58 (K): CA 59.587 59.587 59.348 0.239 RESID 58 (K): CB 32.291 32.291 32.043 0.248 RESID 58 (K): H 7.810 7.810 7.624 0.186 RESID 59 (K): N 118.301 118.301 118.787 -0.486 RESID 59 (K): HA 4.093 4.093 4.052 0.041 RESID 59 (K): C 179.281 179.281 178.473 0.808 RESID 59 (K): CA 59.428 59.428 59.140 0.288 RESID 59 (K): CB 32.379 32.379 32.090 0.289 RESID 59 (K): H 7.876 7.876 7.399 0.477 RESID 60 (L): N 121.224 121.224 120.234 0.990 RESID 60 (L): HA 4.234 4.234 4.008 0.226 RESID 60 (L): C 178.636 178.636 178.767 -0.131 RESID 60 (L): CA 58.157 58.157 57.844 0.313 RESID 60 (L): CB 41.634 41.634 41.322 0.312 RESID 60 (L): H 7.893 7.893 7.533 0.360 RESID 61 (E): N 118.660 118.660 118.080 0.580 RESID 61 (E): HA 3.799 3.799 4.075 -0.276 RESID 61 (E): C 179.094 179.094 178.717 0.377 RESID 61 (E): CA 60.272 60.272 59.209 1.063 RESID 61 (E): CB 30.003 30.003 28.724 1.279 RESID 61 (E): H 8.644 8.644 7.822 0.822 RESID 62 (E): N 117.555 117.555 119.769 -2.214 RESID 62 (E): HA 3.996 3.996 4.000 -0.004 RESID 62 (E): C 178.940 178.940 179.092 -0.152 RESID 62 (E): CA 59.168 59.168 59.451 -0.283 RESID 62 (E): CB 29.547 29.547 29.265 0.282 RESID 62 (E): H 7.995 7.995 7.547 0.448 RESID 63 (E): N 119.097 119.097 118.251 0.846 RESID 63 (E): HA 4.029 4.029 4.152 -0.123 RESID 63 (E): C 179.890 179.890 179.013 0.877 RESID 63 (E): CA 59.341 59.341 58.745 0.596 RESID 63 (E): CB 29.667 29.667 29.097 0.570 RESID 63 (E): H 7.983 7.983 7.742 0.241 RESID 64 (I): N 118.247 118.247 119.764 -1.517 RESID 64 (I): HA 3.720 3.720 3.778 -0.058 RESID 64 (I): C 177.858 177.858 178.509 -0.651 RESID 64 (I): CA 64.496 64.496 64.537 -0.041 RESID 64 (I): CB 37.981 37.981 37.530 0.451 RESID 64 (I): H 8.261 8.261 7.252 1.009 RESID 65 (K): N 118.693 118.693 119.091 -0.398 RESID 65 (K): HA 4.098 4.098 4.103 -0.005 RESID 65 (K): C 177.244 177.244 178.127 -0.883 RESID 65 (K): CA 58.653 58.653 58.855 -0.202 RESID 65 (K): CB 32.705 32.705 32.440 0.266 RESID 65 (K): H 7.661 7.661 7.586 0.075 RESID 66 (K): N 116.933 116.933 116.226 0.707 RESID 66 (K): HA 4.338 4.338 4.073 0.265 RESID 66 (K): C 176.011 176.011 177.131 -1.120 RESID 66 (K): CA 56.459 56.459 57.958 -1.499 RESID 66 (K): CB 33.131 33.131 32.889 0.242 RESID 66 (K): H 7.261 7.261 7.674 -0.413 N HA C CA CB H RESID 3 (R): 1.773 0.080 0.096 -0.056 1.316 0.461 RESID 4 (V): -0.423 0.024 -0.585 -0.296 0.674 -0.002 RESID 5 (K): 2.027 0.241 0.467 -0.119 0.805 -0.207 RESID 6 (A): -1.264 0.172 1.574 -0.135 -0.114 0.168 RESID 7 (L): 1.244 0.112 -0.105 -0.218 0.964 0.003 RESID 8 (E): 1.534 -0.200 0.947 0.664 0.750 0.579 RESID 9 (E): -0.742 -0.035 0.646 0.171 0.158 0.471 RESID 10 (K): 2.004 0.020 0.240 0.191 0.280 0.377 RESID 11 (V): -1.439 -0.033 0.767 0.672 -0.005 0.773 RESID 12 (K): 3.519 0.275 0.710 0.123 -0.129 0.734 RESID 13 (A): -0.433 0.201 0.502 -0.183 -0.081 0.355 RESID 14 (L): -0.183 0.166 -0.196 -0.573 0.917 0.405 RESID 15 (E): 1.805 -0.021 -0.391 1.070 0.845 0.629 RESID 16 (E): -1.293 -0.048 0.299 -0.013 -0.029 0.229 RESID 17 (K): -0.005 0.013 0.508 -0.183 0.561 0.172 RESID 18 (V): -1.115 -0.209 -0.035 0.285 -0.123 0.648 RESID 19 (K): -0.720 -0.125 -0.162 0.200 0.736 0.440 RESID 20 (A): -0.751 0.025 -0.035 -0.258 0.403 -0.175 RESID 21 (L): 0.971 0.190 0.426 -0.602 0.724 -0.177 RESID 22 (G): 2.014 ----- -0.314 0.429 ----- 0.680 RESID 23 (G): 0.192 ----- 0.294 0.027 ----- 0.313 RESID 24 (G): -0.164 ----- 0.104 0.100 ----- 0.203 RESID 25 (G): -0.807 ----- 0.929 1.779 ----- 0.716 RESID 26 (R): 0.706 -0.063 -0.251 -0.441 0.239 0.292 RESID 27 (I): -0.446 -0.075 -0.458 -0.928 -0.101 -0.301 RESID 28 (E): 0.919 -0.029 0.244 -0.346 0.133 -0.687 RESID 29 (E): -0.654 0.019 0.314 0.560 0.174 -0.147 RESID 30 (L): -0.190 0.100 0.203 -0.147 -0.461 0.199 RESID 31 (K): 1.367 -0.225 0.058 1.275 0.387 0.789 RESID 32 (K): 0.031 0.103 0.465 -0.016 0.130 0.312 RESID 33 (K): 1.127 0.127 0.519 -0.259 -0.472 0.493 RESID 34 (Y): 0.712 -0.045 -1.634 -0.552 -0.316 1.059 RESID 35 (E): 1.917 -0.207 0.964 -0.524 0.096 0.271 RESID 36 (E): 0.172 -0.091 0.330 0.212 0.396 0.257 RESID 37 (L): 2.198 0.030 -0.766 -0.279 0.267 0.748 RESID 38 (K): 0.461 -0.290 0.154 0.274 0.077 0.620 RESID 39 (K): -0.286 0.037 -0.332 -0.820 0.031 -0.397 RESID 40 (K): -1.524 0.011 0.845 -0.482 0.020 0.583 RESID 41 (I): -0.375 -0.036 1.169 -0.152 0.067 0.722 RESID 42 (E): 2.730 0.042 1.222 0.246 -0.536 0.245 RESID 43 (E): 0.453 0.102 0.530 -0.006 -0.416 0.209 RESID 44 (L): 0.032 0.184 1.455 1.274 0.166 0.077 RESID 45 (G): -2.041 ----- 1.378 1.004 ----- -0.205 RESID 46 (G): 1.054 ----- 1.174 0.148 ----- 0.419 RESID 47 (G): -1.062 ----- 0.195 -0.396 ----- 0.080 RESID 48 (G): 0.893 ----- 0.566 0.434 ----- 0.009 RESID 49 (E): 1.593 -0.090 -0.712 -0.230 -0.510 0.305 RESID 50 (V): 4.678 0.196 -0.436 -1.222 0.687 0.277 RESID 51 (K): 2.802 -0.243 0.082 0.228 0.521 -0.012 RESID 52 (K): -2.033 0.051 0.611 0.235 0.112 -0.077 RESID 53 (V): 0.008 -0.197 -0.441 0.841 0.135 0.181 RESID 54 (E): 1.186 -0.099 0.947 0.492 0.683 0.946 RESID 55 (E): -1.093 0.055 0.430 0.117 -0.438 0.255 RESID 56 (E): 1.667 0.071 0.935 0.885 0.848 0.263 RESID 57 (V): 0.190 0.087 -0.226 0.894 -0.253 1.145 RESID 58 (K): 2.065 0.208 0.302 0.239 0.248 0.186 RESID 59 (K): -0.486 0.041 0.808 0.288 0.289 0.477 RESID 60 (L): 0.990 0.226 -0.131 0.313 0.312 0.360 RESID 61 (E): 0.580 -0.276 0.377 1.063 1.279 0.822 RESID 62 (E): -2.214 -0.004 -0.152 -0.283 0.282 0.448 RESID 63 (E): 0.846 -0.123 0.877 0.596 0.570 0.241 RESID 64 (I): -1.517 -0.058 -0.651 -0.041 0.451 1.009 RESID 65 (K): -0.398 -0.005 -0.883 -0.202 0.266 0.075 RESID 66 (K): 0.707 0.265 -1.120 -1.499 0.242 -0.413 DATA CS_STAT_INFO N RMS: 1.442 ppm Count: 64 Average Difference: -0.399 +/- 1.397 ppm DATA CS_STAT_INFO HA RMS: 0.155 ppm Count: 73 Average Difference: -0.021 +/- 0.155 ppm DATA CS_STAT_INFO C RMS: 0.685 ppm Count: 64 Average Difference: -0.244 +/- 0.645 ppm DATA CS_STAT_INFO CA RMS: 0.598 ppm Count: 65 Average Difference: -0.080 +/- 0.598 ppm DATA CS_STAT_INFO CB RMS: 0.504 ppm Count: 56 Average Difference: -0.255 +/- 0.439 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 64 Average Difference: -0.311 +/- 0.373 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.560 4.560 4.450 0.110 RESID 2 (S): CA 58.366 58.366 59.009 -0.643 RESID 3 (R): N 125.213 125.213 119.768 5.445 RESID 3 (R): HA 4.266 4.266 4.442 -0.176 RESID 3 (R): C 178.381 178.381 177.256 1.125 RESID 3 (R): CA 58.396 58.396 57.063 1.333 RESID 3 (R): CB 30.655 30.655 29.730 0.925 RESID 3 (R): H 8.874 8.874 7.967 0.907 RESID 4 (V): N 119.320 119.320 120.097 -0.777 RESID 4 (V): HA 3.798 3.798 3.807 -0.009 RESID 4 (V): C 177.004 177.004 177.613 -0.609 RESID 4 (V): CA 65.515 65.515 65.258 0.257 RESID 4 (V): CB 31.803 31.803 31.500 0.303 RESID 4 (V): H 8.112 8.112 8.143 -0.031 RESID 5 (K): N 122.279 122.279 120.686 1.593 RESID 5 (K): HA 4.162 4.162 3.971 0.191 RESID 5 (K): C 178.547 178.547 178.219 0.328 RESID 5 (K): CA 58.758 58.758 59.014 -0.256 RESID 5 (K): CB 32.010 32.010 31.709 0.301 RESID 5 (K): H 7.847 7.847 7.541 0.306 RESID 6 (A): N 120.295 120.295 121.568 -1.273 RESID 6 (A): HA 4.211 4.211 4.106 0.105 RESID 6 (A): C 180.834 180.834 179.787 1.047 RESID 6 (A): CA 54.903 54.903 54.986 -0.083 RESID 6 (A): CB 18.132 18.132 17.758 0.374 RESID 6 (A): H 7.975 7.975 8.351 -0.376 RESID 7 (L): N 119.570 119.570 118.392 1.178 RESID 7 (L): HA 4.172 4.172 4.075 0.097 RESID 7 (L): C 178.431 178.431 178.506 -0.075 RESID 7 (L): CA 57.679 57.679 57.909 -0.230 RESID 7 (L): CB 42.035 42.035 41.056 0.979 RESID 7 (L): H 7.650 7.650 7.568 0.082 RESID 8 (E): N 119.934 119.934 118.446 1.488 RESID 8 (E): HA 3.859 3.859 4.074 -0.215 RESID 8 (E): C 179.534 179.534 178.554 0.980 RESID 8 (E): CA 60.037 60.037 59.295 0.742 RESID 8 (E): CB 29.467 29.467 28.790 0.677 RESID 8 (E): H 8.411 8.411 7.876 0.535 RESID 9 (E): N 118.234 118.234 119.219 -0.985 RESID 9 (E): HA 4.060 4.060 4.063 -0.003 RESID 9 (E): C 179.596 179.596 178.889 0.707 RESID 9 (E): CA 59.330 59.330 59.368 -0.038 RESID 9 (E): CB 29.418 29.418 29.438 -0.020 RESID 9 (E): H 8.206 8.206 7.692 0.514 RESID 10 (K): N 121.042 121.042 119.079 1.963 RESID 10 (K): HA 4.183 4.183 4.133 0.050 RESID 10 (K): C 179.380 179.380 179.073 0.307 RESID 10 (K): CA 59.325 59.325 59.119 0.206 RESID 10 (K): CB 32.409 32.409 32.130 0.279 RESID 10 (K): H 7.931 7.931 7.562 0.369 RESID 11 (V): N 118.662 118.662 120.335 -1.673 RESID 11 (V): HA 3.814 3.814 3.827 -0.013 RESID 11 (V): C 178.845 178.845 178.144 0.701 RESID 11 (V): CA 66.988 66.988 66.716 0.272 RESID 11 (V): CB 31.654 31.654 31.674 -0.020 RESID 11 (V): H 8.371 8.371 7.543 0.828 RESID 12 (K): N 123.188 123.188 119.805 3.383 RESID 12 (K): HA 4.226 4.226 3.958 0.268 RESID 12 (K): C 179.098 179.098 178.230 0.868 RESID 12 (K): CA 59.483 59.483 59.317 0.166 RESID 12 (K): CB 32.206 32.206 32.380 -0.174 RESID 12 (K): H 8.276 8.276 7.532 0.744 RESID 13 (A): N 121.169 121.169 121.493 -0.324 RESID 13 (A): HA 4.258 4.258 4.069 0.189 RESID 13 (A): C 180.169 180.169 179.680 0.489 RESID 13 (A): CA 54.636 54.636 54.776 -0.140 RESID 13 (A): CB 18.107 18.107 18.229 -0.122 RESID 13 (A): H 7.829 7.829 7.462 0.367 RESID 14 (L): N 118.104 118.104 118.402 -0.298 RESID 14 (L): HA 4.156 4.156 3.960 0.196 RESID 14 (L): C 177.614 177.614 177.914 -0.300 RESID 14 (L): CA 56.605 56.605 57.116 -0.511 RESID 14 (L): CB 42.795 42.795 42.004 0.791 RESID 14 (L): H 7.781 7.781 7.432 0.349 RESID 15 (E): N 120.632 120.632 118.217 2.415 RESID 15 (E): HA 3.367 3.367 3.395 -0.028 RESID 15 (E): C 178.243 178.243 178.221 0.022 RESID 15 (E): CA 60.586 60.586 59.801 0.785 RESID 15 (E): CB 29.829 29.829 29.233 0.596 RESID 15 (E): H 7.873 7.873 7.501 0.372 RESID 16 (E): N 115.775 115.775 116.962 -1.187 RESID 16 (E): HA 3.959 3.959 3.993 -0.034 RESID 16 (E): C 179.006 179.006 178.492 0.514 RESID 16 (E): CA 59.092 59.092 59.143 -0.051 RESID 16 (E): CB 29.353 29.353 28.953 0.401 RESID 16 (E): H 7.926 7.926 7.859 0.067 RESID 17 (K): N 118.801 118.801 119.265 -0.464 RESID 17 (K): HA 4.094 4.094 4.069 0.025 RESID 17 (K): C 178.853 178.853 178.689 0.164 RESID 17 (K): CA 58.471 58.471 58.655 -0.184 RESID 17 (K): CB 32.362 32.362 31.953 0.409 RESID 17 (K): H 7.518 7.518 7.487 0.031 RESID 18 (V): N 118.034 118.034 120.318 -2.284 RESID 18 (V): HA 3.512 3.512 3.613 -0.101 RESID 18 (V): C 178.362 178.362 177.594 0.768 RESID 18 (V): CA 66.019 66.019 66.374 -0.355 RESID 18 (V): CB 31.649 31.649 31.475 0.174 RESID 18 (V): H 8.048 8.048 7.430 0.618 RESID 19 (K): N 118.427 118.427 117.855 0.572 RESID 19 (K): HA 4.010 4.010 4.089 -0.079 RESID 19 (K): C 177.706 177.706 177.357 0.349 RESID 19 (K): CA 58.985 58.985 58.636 0.349 RESID 19 (K): CB 32.424 32.424 31.953 0.471 RESID 19 (K): H 8.008 8.008 7.410 0.598 RESID 20 (A): N 119.177 119.177 120.052 -0.875 RESID 20 (A): HA 4.316 4.316 4.319 -0.003 RESID 20 (A): C 178.269 178.269 179.089 -0.820 RESID 20 (A): CA 52.631 52.631 53.574 -0.943 RESID 20 (A): CB 19.133 19.133 18.929 0.204 RESID 20 (A): H 7.259 7.259 7.521 -0.262 RESID 21 (L): N 118.596 118.596 115.878 2.718 RESID 21 (L): HA 4.261 4.261 4.218 0.043 RESID 21 (L): C 177.732 177.732 177.416 0.316 RESID 21 (L): CA 55.657 55.657 56.257 -0.600 RESID 21 (L): CB 43.133 43.133 42.420 0.713 RESID 21 (L): H 7.373 7.373 7.226 0.147 RESID 22 (G): N 107.926 107.926 104.502 3.424 RESID 22 (G): C 173.362 173.362 172.337 1.025 RESID 22 (G): CA 45.197 45.197 45.112 0.085 RESID 22 (G): H 8.144 8.144 7.469 0.675 RESID 23 (G): N 108.242 108.242 105.259 2.983 RESID 23 (G): C 174.110 174.110 172.972 1.138 RESID 23 (G): CA 44.684 44.684 45.186 -0.502 RESID 23 (G): H 8.157 8.157 7.988 0.169 RESID 24 (G): N 106.969 106.969 108.961 -1.992 RESID 24 (G): C 175.172 175.172 174.812 0.360 RESID 24 (G): CA 44.439 44.439 45.127 -0.688 RESID 24 (G): H 8.466 8.466 8.343 0.123 RESID 25 (G): N 108.946 108.946 110.506 -1.560 RESID 25 (G): C 176.321 176.321 174.610 1.711 RESID 25 (G): CA 47.099 47.099 45.159 1.940 RESID 25 (G): H 8.618 8.618 7.873 0.745 RESID 26 (R): N 123.559 123.559 123.247 0.312 RESID 26 (R): HA 4.279 4.279 4.180 0.099 RESID 26 (R): C 178.076 178.076 178.140 -0.064 RESID 26 (R): CA 57.915 57.915 58.968 -1.053 RESID 26 (R): CB 29.910 29.910 30.199 -0.289 RESID 26 (R): H 8.789 8.789 8.487 0.302 RESID 27 (I): N 118.726 118.726 118.665 0.061 RESID 27 (I): HA 3.786 3.786 3.928 -0.142 RESID 27 (I): C 177.639 177.639 178.079 -0.440 RESID 27 (I): CA 63.624 63.624 63.461 0.163 RESID 27 (I): CB 36.955 36.955 36.374 0.581 RESID 27 (I): H 7.762 7.762 8.103 -0.341 RESID 28 (E): N 119.843 119.843 119.385 0.458 RESID 28 (E): HA 4.013 4.013 3.965 0.048 RESID 28 (E): C 179.447 179.447 178.921 0.526 RESID 28 (E): CA 59.583 59.583 60.123 -0.540 RESID 28 (E): CB 29.060 29.060 29.418 -0.358 RESID 28 (E): H 7.867 7.867 8.547 -0.680 RESID 29 (E): N 118.447 118.447 119.151 -0.704 RESID 29 (E): HA 4.087 4.087 4.062 0.025 RESID 29 (E): C 179.310 179.310 178.882 0.428 RESID 29 (E): CA 59.280 59.280 58.868 0.412 RESID 29 (E): CB 29.336 29.336 28.953 0.383 RESID 29 (E): H 7.755 7.755 8.223 -0.468 RESID 30 (L): N 121.135 121.135 120.911 0.224 RESID 30 (L): HA 4.096 4.096 4.002 0.094 RESID 30 (L): C 178.928 178.928 178.737 0.191 RESID 30 (L): CA 58.105 58.105 58.297 -0.192 RESID 30 (L): CB 41.680 41.680 42.088 -0.408 RESID 30 (L): H 7.785 7.785 7.585 0.200 RESID 31 (K): N 119.130 119.130 117.746 1.384 RESID 31 (K): HA 3.870 3.870 4.081 -0.211 RESID 31 (K): C 179.104 179.104 179.025 0.079 RESID 31 (K): CA 60.716 60.716 59.370 1.346 RESID 31 (K): CB 32.256 32.256 31.828 0.428 RESID 31 (K): H 8.413 8.413 7.621 0.792 RESID 32 (K): N 119.200 119.200 119.715 -0.515 RESID 32 (K): HA 4.102 4.102 3.992 0.110 RESID 32 (K): C 179.420 179.420 178.970 0.450 RESID 32 (K): CA 59.457 59.457 59.496 -0.039 RESID 32 (K): CB 32.266 32.266 32.186 0.080 RESID 32 (K): H 7.826 7.826 7.554 0.272 RESID 33 (K): N 120.322 120.322 119.304 1.018 RESID 33 (K): HA 4.163 4.163 4.039 0.124 RESID 33 (K): C 179.174 179.174 178.899 0.275 RESID 33 (K): CA 58.748 58.748 59.444 -0.696 RESID 33 (K): CB 31.739 31.739 32.414 -0.675 RESID 33 (K): H 8.003 8.003 7.574 0.429 RESID 34 (Y): N 120.223 120.223 117.797 2.426 RESID 34 (Y): HA 4.056 4.056 4.153 -0.097 RESID 34 (Y): C 176.356 176.356 177.711 -1.355 RESID 34 (Y): CA 61.055 61.055 61.505 -0.450 RESID 34 (Y): CB 38.027 38.027 38.089 -0.062 RESID 34 (Y): H 8.614 8.614 7.497 1.117 RESID 35 (E): N 118.813 118.813 116.662 2.151 RESID 35 (E): HA 3.725 3.725 3.952 -0.227 RESID 35 (E): C 179.787 179.787 178.734 1.053 RESID 35 (E): CA 59.439 59.439 59.306 0.133 RESID 35 (E): CB 29.128 29.128 28.726 0.403 RESID 35 (E): H 8.103 8.103 7.899 0.204 RESID 36 (E): N 119.670 119.670 119.424 0.246 RESID 36 (E): HA 4.014 4.014 4.082 -0.068 RESID 36 (E): C 179.295 179.295 178.977 0.318 RESID 36 (E): CA 59.263 59.263 59.168 0.095 RESID 36 (E): CB 29.569 29.569 29.596 -0.027 RESID 36 (E): H 8.028 8.028 7.664 0.364 RESID 37 (L): N 121.416 121.416 120.156 1.260 RESID 37 (L): HA 4.019 4.019 3.982 0.037 RESID 37 (L): C 178.277 178.277 179.095 -0.818 RESID 37 (L): CA 57.840 57.840 57.999 -0.159 RESID 37 (L): CB 41.629 41.629 41.286 0.343 RESID 37 (L): H 8.176 8.176 7.398 0.778 RESID 38 (K): N 118.998 118.998 118.991 0.007 RESID 38 (K): HA 3.660 3.660 3.919 -0.259 RESID 38 (K): C 178.923 178.923 179.137 -0.214 RESID 38 (K): CA 60.400 60.400 60.039 0.360 RESID 38 (K): CB 32.062 32.062 32.149 -0.087 RESID 38 (K): H 8.260 8.260 7.611 0.649 RESID 39 (K): N 118.070 118.070 118.286 -0.216 RESID 39 (K): HA 4.080 4.080 4.026 0.054 RESID 39 (K): C 178.687 178.687 179.031 -0.344 RESID 39 (K): CA 58.936 58.936 59.646 -0.710 RESID 39 (K): CB 32.149 32.149 32.061 0.088 RESID 39 (K): H 7.380 7.380 7.601 -0.221 RESID 40 (K): N 118.894 118.894 119.605 -0.711 RESID 40 (K): HA 4.059 4.059 4.059 0.000 RESID 40 (K): C 179.758 179.758 178.888 0.870 RESID 40 (K): CA 59.062 59.062 58.986 0.076 RESID 40 (K): CB 32.388 32.388 32.018 0.370 RESID 40 (K): H 7.919 7.919 7.284 0.635 RESID 41 (I): N 118.270 118.270 119.407 -1.137 RESID 41 (I): HA 3.697 3.697 3.746 -0.049 RESID 41 (I): C 178.211 178.211 177.032 1.179 RESID 41 (I): CA 64.714 64.714 64.857 -0.143 RESID 41 (I): CB 37.839 37.839 37.702 0.137 RESID 41 (I): H 8.199 8.199 7.545 0.654 RESID 42 (E): N 120.117 120.117 116.682 3.435 RESID 42 (E): HA 4.091 4.091 4.054 0.037 RESID 42 (E): C 178.736 178.736 177.644 1.092 RESID 42 (E): CA 58.880 58.880 58.685 0.195 RESID 42 (E): CB 29.391 29.391 29.791 -0.400 RESID 42 (E): H 7.738 7.738 7.504 0.234 RESID 43 (E): N 117.194 117.194 116.869 0.325 RESID 43 (E): HA 4.299 4.299 4.200 0.099 RESID 43 (E): C 177.658 177.658 177.766 -0.108 RESID 43 (E): CA 56.793 56.793 57.186 -0.393 RESID 43 (E): CB 29.933 29.933 30.542 -0.609 RESID 43 (E): H 7.698 7.698 7.723 -0.025 RESID 44 (L): N 120.812 120.812 119.030 1.782 RESID 44 (L): HA 4.239 4.239 4.159 0.080 RESID 44 (L): C 178.682 178.682 176.649 2.033 RESID 44 (L): CA 56.496 56.496 56.046 0.450 RESID 44 (L): CB 42.647 42.647 42.238 0.409 RESID 44 (L): H 7.593 7.593 7.654 -0.061 RESID 45 (G): N 108.681 108.681 110.154 -1.473 RESID 45 (G): C 174.957 174.957 173.883 1.074 RESID 45 (G): CA 46.086 46.086 44.199 1.887 RESID 45 (G): H 8.234 8.234 8.288 -0.054 RESID 46 (G): N 108.057 108.057 107.052 1.005 RESID 46 (G): C 174.777 174.777 173.657 1.120 RESID 46 (G): CA 45.364 45.364 45.070 0.294 RESID 46 (G): H 8.182 8.182 8.273 -0.091 RESID 47 (G): N 108.494 108.494 110.411 -1.917 RESID 47 (G): C 174.572 174.572 173.498 1.074 RESID 47 (G): CA 45.155 45.155 45.444 -0.289 RESID 47 (G): H 8.087 8.087 7.709 0.378 RESID 48 (G): N 108.285 108.285 106.438 1.847 RESID 48 (G): C 174.495 174.495 175.526 -1.031 RESID 48 (G): CA 45.454 45.454 45.181 0.273 RESID 48 (G): H 8.323 8.323 8.438 -0.115 RESID 49 (E): N 121.070 121.070 120.667 0.403 RESID 49 (E): HA 4.417 4.417 4.189 0.228 RESID 49 (E): C 177.226 177.226 177.949 -0.723 RESID 49 (E): CA 56.571 56.571 58.258 -1.688 RESID 49 (E): CB 29.666 29.666 29.575 0.091 RESID 49 (E): H 8.483 8.483 8.138 0.345 RESID 50 (V): N 121.794 121.794 116.913 4.881 RESID 50 (V): HA 3.781 3.781 3.721 0.060 RESID 50 (V): C 176.860 176.860 177.690 -0.830 RESID 50 (V): CA 65.080 65.080 65.383 -0.303 RESID 50 (V): CB 32.253 32.253 31.097 1.156 RESID 50 (V): H 8.068 8.068 7.571 0.497 RESID 51 (K): N 120.593 120.593 119.431 1.162 RESID 51 (K): HA 4.207 4.207 4.061 0.146 RESID 51 (K): C 178.667 178.667 178.723 -0.056 RESID 51 (K): CA 59.335 59.335 58.658 0.677 RESID 51 (K): CB 32.258 32.258 31.897 0.361 RESID 51 (K): H 8.253 8.253 7.538 0.715 RESID 52 (K): N 117.572 117.572 120.792 -3.220 RESID 52 (K): HA 4.168 4.168 4.051 0.117 RESID 52 (K): C 179.248 179.248 178.771 0.477 RESID 52 (K): CA 59.014 59.014 59.441 -0.427 RESID 52 (K): CB 32.180 32.180 32.302 -0.122 RESID 52 (K): H 7.629 7.629 7.638 -0.009 RESID 53 (V): N 119.059 119.059 118.891 0.168 RESID 53 (V): HA 3.792 3.792 3.651 0.141 RESID 53 (V): C 177.987 177.987 177.748 0.239 RESID 53 (V): CA 66.031 66.031 66.698 -0.668 RESID 53 (V): CB 31.371 31.371 31.366 0.005 RESID 53 (V): H 7.638 7.638 7.487 0.151 RESID 54 (E): N 120.388 120.388 119.478 0.910 RESID 54 (E): HA 3.844 3.844 3.917 -0.073 RESID 54 (E): C 179.624 179.624 179.110 0.514 RESID 54 (E): CA 60.241 60.241 59.921 0.320 RESID 54 (E): CB 29.818 29.818 29.279 0.539 RESID 54 (E): H 8.603 8.603 7.693 0.910 RESID 55 (E): N 118.533 118.533 118.781 -0.248 RESID 55 (E): HA 4.089 4.089 4.056 0.033 RESID 55 (E): C 179.158 179.158 179.010 0.148 RESID 55 (E): CA 59.334 59.334 59.030 0.304 RESID 55 (E): CB 29.337 29.337 29.425 -0.088 RESID 55 (E): H 7.904 7.904 7.511 0.393 RESID 56 (E): N 120.258 120.258 119.367 0.891 RESID 56 (E): HA 4.100 4.100 4.030 0.070 RESID 56 (E): C 179.867 179.867 179.273 0.594 RESID 56 (E): CA 59.663 59.663 59.286 0.377 RESID 56 (E): CB 30.050 30.050 29.584 0.466 RESID 56 (E): H 7.902 7.902 7.448 0.454 RESID 57 (V): N 121.168 121.168 118.940 2.228 RESID 57 (V): HA 3.568 3.568 3.558 0.010 RESID 57 (V): C 176.994 176.994 176.801 0.193 RESID 57 (V): CA 66.896 66.896 65.404 1.492 RESID 57 (V): CB 31.527 31.527 31.944 -0.417 RESID 57 (V): H 8.613 8.613 7.502 1.111 RESID 58 (K): N 120.234 120.234 119.719 0.515 RESID 58 (K): HA 4.202 4.202 3.949 0.253 RESID 58 (K): C 179.131 179.131 178.568 0.563 RESID 58 (K): CA 59.587 59.587 59.575 0.012 RESID 58 (K): CB 32.291 32.291 31.570 0.721 RESID 58 (K): H 7.810 7.810 7.567 0.243 RESID 59 (K): N 118.301 118.301 118.936 -0.635 RESID 59 (K): HA 4.093 4.093 4.059 0.034 RESID 59 (K): C 179.281 179.281 178.423 0.858 RESID 59 (K): CA 59.428 59.428 59.082 0.346 RESID 59 (K): CB 32.379 32.379 32.068 0.311 RESID 59 (K): H 7.876 7.876 7.407 0.469 RESID 60 (L): N 121.224 121.224 120.407 0.817 RESID 60 (L): HA 4.234 4.234 4.013 0.221 RESID 60 (L): C 178.636 178.636 178.584 0.052 RESID 60 (L): CA 58.157 58.157 57.749 0.408 RESID 60 (L): CB 41.634 41.634 41.343 0.291 RESID 60 (L): H 7.893 7.893 7.639 0.254 RESID 61 (E): N 118.660 118.660 118.301 0.359 RESID 61 (E): HA 3.799 3.799 4.028 -0.229 RESID 61 (E): C 179.094 179.094 178.626 0.468 RESID 61 (E): CA 60.272 60.272 59.019 1.253 RESID 61 (E): CB 30.003 30.003 28.925 1.078 RESID 61 (E): H 8.644 8.644 7.778 0.866 RESID 62 (E): N 117.555 117.555 119.402 -1.847 RESID 62 (E): HA 3.996 3.996 3.969 0.027 RESID 62 (E): C 178.940 178.940 179.094 -0.154 RESID 62 (E): CA 59.168 59.168 59.389 -0.221 RESID 62 (E): CB 29.547 29.547 29.203 0.344 RESID 62 (E): H 7.995 7.995 7.522 0.473 RESID 63 (E): N 119.097 119.097 117.955 1.142 RESID 63 (E): HA 4.029 4.029 4.124 -0.095 RESID 63 (E): C 179.890 179.890 179.051 0.839 RESID 63 (E): CA 59.341 59.341 58.573 0.768 RESID 63 (E): CB 29.667 29.667 28.924 0.743 RESID 63 (E): H 7.983 7.983 7.734 0.249 RESID 64 (I): N 118.247 118.247 117.951 0.296 RESID 64 (I): HA 3.720 3.720 3.836 -0.116 RESID 64 (I): C 177.858 177.858 177.652 0.206 RESID 64 (I): CA 64.496 64.496 64.185 0.311 RESID 64 (I): CB 37.981 37.981 37.524 0.457 RESID 64 (I): H 8.261 8.261 7.352 0.909 RESID 65 (K): N 118.693 118.693 118.508 0.185 RESID 65 (K): HA 4.098 4.098 4.149 -0.051 RESID 65 (K): C 177.244 177.244 177.818 -0.574 RESID 65 (K): CA 58.653 58.653 58.555 0.098 RESID 65 (K): CB 32.705 32.705 32.280 0.425 RESID 65 (K): H 7.661 7.661 7.540 0.121 RESID 66 (K): N 116.933 116.933 116.914 0.019 RESID 66 (K): HA 4.338 4.338 4.117 0.221 RESID 66 (K): C 176.011 176.011 177.312 -1.301 RESID 66 (K): CA 56.459 56.459 57.818 -1.359 RESID 66 (K): CB 33.131 33.131 32.815 0.316 RESID 66 (K): H 7.261 7.261 7.610 -0.349 N HA C CA CB H RESID 3 (R): 5.445 -0.176 1.125 1.333 0.925 0.907 RESID 4 (V): -0.777 -0.009 -0.609 0.257 0.303 -0.031 RESID 5 (K): 1.593 0.191 0.328 -0.256 0.301 0.306 RESID 6 (A): -1.273 0.105 1.047 -0.083 0.374 -0.376 RESID 7 (L): 1.178 0.097 -0.075 -0.230 0.979 0.082 RESID 8 (E): 1.488 -0.215 0.980 0.742 0.677 0.535 RESID 9 (E): -0.985 -0.003 0.707 -0.038 -0.020 0.514 RESID 10 (K): 1.963 0.050 0.307 0.206 0.279 0.369 RESID 11 (V): -1.673 -0.013 0.701 0.272 -0.020 0.828 RESID 12 (K): 3.383 0.268 0.868 0.166 -0.174 0.744 RESID 13 (A): -0.324 0.189 0.489 -0.140 -0.122 0.367 RESID 14 (L): -0.298 0.196 -0.300 -0.511 0.791 0.349 RESID 15 (E): 2.415 -0.028 0.022 0.785 0.596 0.372 RESID 16 (E): -1.187 -0.034 0.514 -0.051 0.401 0.067 RESID 17 (K): -0.464 0.025 0.164 -0.184 0.409 0.031 RESID 18 (V): -2.284 -0.101 0.768 -0.355 0.174 0.618 RESID 19 (K): 0.572 -0.079 0.349 0.349 0.471 0.598 RESID 20 (A): -0.875 -0.003 -0.820 -0.943 0.204 -0.262 RESID 21 (L): 2.718 0.043 0.316 -0.600 0.713 0.147 RESID 22 (G): 3.424 ----- 1.025 0.085 ----- 0.675 RESID 23 (G): 2.983 ----- 1.138 -0.502 ----- 0.169 RESID 24 (G): -1.992 ----- 0.360 -0.688 ----- 0.123 RESID 25 (G): -1.560 ----- 1.711 1.940 ----- 0.745 RESID 26 (R): 0.312 0.099 -0.064 -1.053 -0.289 0.302 RESID 27 (I): 0.061 -0.142 -0.440 0.163 0.581 -0.341 RESID 28 (E): 0.458 0.048 0.526 -0.540 -0.358 -0.680 RESID 29 (E): -0.704 0.025 0.428 0.412 0.383 -0.468 RESID 30 (L): 0.224 0.094 0.191 -0.192 -0.408 0.200 RESID 31 (K): 1.384 -0.211 0.079 1.346 0.428 0.792 RESID 32 (K): -0.515 0.110 0.450 -0.039 0.080 0.272 RESID 33 (K): 1.018 0.124 0.275 -0.696 -0.675 0.429 RESID 34 (Y): 2.426 -0.097 -1.355 -0.450 -0.062 1.117 RESID 35 (E): 2.151 -0.227 1.053 0.133 0.403 0.204 RESID 36 (E): 0.246 -0.068 0.318 0.095 -0.027 0.364 RESID 37 (L): 1.260 0.037 -0.818 -0.159 0.343 0.778 RESID 38 (K): 0.007 -0.259 -0.214 0.360 -0.087 0.649 RESID 39 (K): -0.216 0.054 -0.344 -0.710 0.088 -0.221 RESID 40 (K): -0.711 0.000 0.870 0.076 0.370 0.635 RESID 41 (I): -1.137 -0.049 1.179 -0.143 0.137 0.654 RESID 42 (E): 3.435 0.037 1.092 0.195 -0.400 0.234 RESID 43 (E): 0.325 0.099 -0.108 -0.393 -0.609 -0.025 RESID 44 (L): 1.782 0.080 2.033 0.450 0.409 -0.061 RESID 45 (G): -1.473 ----- 1.074 1.887 ----- -0.054 RESID 46 (G): 1.005 ----- 1.120 0.294 ----- -0.091 RESID 47 (G): -1.917 ----- 1.074 -0.289 ----- 0.378 RESID 48 (G): 1.847 ----- -1.031 0.273 ----- -0.115 RESID 49 (E): 0.403 0.228 -0.723 -1.688 0.091 0.345 RESID 50 (V): 4.881 0.060 -0.830 -0.303 1.156 0.497 RESID 51 (K): 1.162 0.146 -0.056 0.677 0.361 0.715 RESID 52 (K): -3.220 0.117 0.477 -0.427 -0.122 -0.009 RESID 53 (V): 0.168 0.141 0.239 -0.668 0.005 0.151 RESID 54 (E): 0.910 -0.073 0.514 0.320 0.539 0.910 RESID 55 (E): -0.248 0.033 0.148 0.304 -0.088 0.393 RESID 56 (E): 0.891 0.070 0.594 0.377 0.466 0.454 RESID 57 (V): 2.228 0.010 0.193 1.492 -0.417 1.111 RESID 58 (K): 0.515 0.253 0.563 0.012 0.721 0.243 RESID 59 (K): -0.635 0.034 0.858 0.346 0.311 0.469 RESID 60 (L): 0.817 0.221 0.052 0.408 0.291 0.254 RESID 61 (E): 0.359 -0.229 0.468 1.253 1.078 0.866 RESID 62 (E): -1.847 0.027 -0.154 -0.221 0.344 0.473 RESID 63 (E): 1.142 -0.095 0.839 0.768 0.743 0.249 RESID 64 (I): 0.296 -0.116 0.206 0.311 0.457 0.909 RESID 65 (K): 0.185 -0.051 -0.574 0.098 0.425 0.121 RESID 66 (K): 0.019 0.221 -1.301 -1.359 0.316 -0.349 DATA CS_STAT_INFO N RMS: 1.757 ppm Count: 64 Average Difference: -0.512 +/- 1.694 ppm DATA CS_STAT_INFO HA RMS: 0.152 ppm Count: 73 Average Difference: -0.048 +/- 0.145 ppm DATA CS_STAT_INFO C RMS: 0.754 ppm Count: 64 Average Difference: -0.313 +/- 0.691 ppm DATA CS_STAT_INFO CA RMS: 0.680 ppm Count: 65 Average Difference: -0.056 +/- 0.683 ppm DATA CS_STAT_INFO CB RMS: 0.476 ppm Count: 56 Average Difference: -0.254 +/- 0.406 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 64 Average Difference: -0.322 +/- 0.392 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.560 4.560 4.646 -0.086 RESID 2 (S): CA 58.366 58.366 58.279 0.087 RESID 3 (R): N 125.213 125.213 122.325 2.888 RESID 3 (R): HA 4.266 4.266 4.308 -0.042 RESID 3 (R): C 178.381 178.381 177.374 1.007 RESID 3 (R): CA 58.396 58.396 57.693 0.703 RESID 3 (R): CB 30.655 30.655 29.381 1.274 RESID 3 (R): H 8.874 8.874 8.278 0.596 RESID 4 (V): N 119.320 119.320 120.194 -0.874 RESID 4 (V): HA 3.798 3.798 3.784 0.014 RESID 4 (V): C 177.004 177.004 177.703 -0.699 RESID 4 (V): CA 65.515 65.515 65.843 -0.328 RESID 4 (V): CB 31.803 31.803 31.785 0.018 RESID 4 (V): H 8.112 8.112 7.837 0.275 RESID 5 (K): N 122.279 122.279 120.148 2.131 RESID 5 (K): HA 4.162 4.162 4.081 0.081 RESID 5 (K): C 178.547 178.547 177.831 0.716 RESID 5 (K): CA 58.758 58.758 58.821 -0.063 RESID 5 (K): CB 32.010 32.010 31.731 0.279 RESID 5 (K): H 7.847 7.847 8.310 -0.463 RESID 6 (A): N 120.295 120.295 121.861 -1.566 RESID 6 (A): HA 4.211 4.211 4.105 0.106 RESID 6 (A): C 180.834 180.834 179.761 1.073 RESID 6 (A): CA 54.903 54.903 54.855 0.048 RESID 6 (A): CB 18.132 18.132 17.999 0.133 RESID 6 (A): H 7.975 7.975 7.543 0.432 RESID 7 (L): N 119.570 119.570 118.437 1.133 RESID 7 (L): HA 4.172 4.172 4.065 0.107 RESID 7 (L): C 178.431 178.431 178.536 -0.105 RESID 7 (L): CA 57.679 57.679 57.982 -0.303 RESID 7 (L): CB 42.035 42.035 41.124 0.911 RESID 7 (L): H 7.650 7.650 7.659 -0.009 RESID 8 (E): N 119.934 119.934 118.344 1.590 RESID 8 (E): HA 3.859 3.859 4.053 -0.194 RESID 8 (E): C 179.534 179.534 178.568 0.966 RESID 8 (E): CA 60.037 60.037 59.391 0.646 RESID 8 (E): CB 29.467 29.467 28.705 0.762 RESID 8 (E): H 8.411 8.411 7.792 0.619 RESID 9 (E): N 118.234 118.234 118.932 -0.698 RESID 9 (E): HA 4.060 4.060 4.095 -0.035 RESID 9 (E): C 179.596 179.596 178.946 0.650 RESID 9 (E): CA 59.330 59.330 59.281 0.049 RESID 9 (E): CB 29.418 29.418 29.286 0.132 RESID 9 (E): H 8.206 8.206 7.777 0.429 RESID 10 (K): N 121.042 121.042 118.947 2.095 RESID 10 (K): HA 4.183 4.183 4.162 0.021 RESID 10 (K): C 179.380 179.380 179.184 0.196 RESID 10 (K): CA 59.325 59.325 59.163 0.162 RESID 10 (K): CB 32.409 32.409 32.157 0.252 RESID 10 (K): H 7.931 7.931 7.554 0.377 RESID 11 (V): N 118.662 118.662 119.762 -1.100 RESID 11 (V): HA 3.814 3.814 3.927 -0.113 RESID 11 (V): C 178.845 178.845 178.152 0.693 RESID 11 (V): CA 66.988 66.988 65.535 1.453 RESID 11 (V): CB 31.654 31.654 31.173 0.481 RESID 11 (V): H 8.371 8.371 7.589 0.782 RESID 12 (K): N 123.188 123.188 120.227 2.961 RESID 12 (K): HA 4.226 4.226 4.014 0.212 RESID 12 (K): C 179.098 179.098 178.399 0.699 RESID 12 (K): CA 59.483 59.483 59.456 0.027 RESID 12 (K): CB 32.206 32.206 32.354 -0.148 RESID 12 (K): H 8.276 8.276 7.596 0.680 RESID 13 (A): N 121.169 121.169 121.558 -0.389 RESID 13 (A): HA 4.258 4.258 4.071 0.187 RESID 13 (A): C 180.169 180.169 179.688 0.481 RESID 13 (A): CA 54.636 54.636 54.831 -0.195 RESID 13 (A): CB 18.107 18.107 18.197 -0.090 RESID 13 (A): H 7.829 7.829 7.499 0.330 RESID 14 (L): N 118.104 118.104 118.257 -0.153 RESID 14 (L): HA 4.156 4.156 4.009 0.147 RESID 14 (L): C 177.614 177.614 177.823 -0.209 RESID 14 (L): CA 56.605 56.605 57.113 -0.508 RESID 14 (L): CB 42.795 42.795 41.921 0.874 RESID 14 (L): H 7.781 7.781 7.420 0.361 RESID 15 (E): N 120.632 120.632 118.995 1.637 RESID 15 (E): HA 3.367 3.367 3.352 0.015 RESID 15 (E): C 178.243 178.243 178.649 -0.406 RESID 15 (E): CA 60.586 60.586 59.486 1.100 RESID 15 (E): CB 29.829 29.829 28.936 0.893 RESID 15 (E): H 7.873 7.873 7.290 0.583 RESID 16 (E): N 115.775 115.775 117.183 -1.408 RESID 16 (E): HA 3.959 3.959 4.014 -0.055 RESID 16 (E): C 179.006 179.006 178.677 0.329 RESID 16 (E): CA 59.092 59.092 59.112 -0.020 RESID 16 (E): CB 29.353 29.353 29.405 -0.052 RESID 16 (E): H 7.926 7.926 7.682 0.244 RESID 17 (K): N 118.801 118.801 119.266 -0.465 RESID 17 (K): HA 4.094 4.094 4.086 0.008 RESID 17 (K): C 178.853 178.853 178.651 0.202 RESID 17 (K): CA 58.471 58.471 58.786 -0.315 RESID 17 (K): CB 32.362 32.362 31.808 0.554 RESID 17 (K): H 7.518 7.518 7.290 0.228 RESID 18 (V): N 118.034 118.034 120.066 -2.032 RESID 18 (V): HA 3.512 3.512 3.665 -0.153 RESID 18 (V): C 178.362 178.362 178.307 0.055 RESID 18 (V): CA 66.019 66.019 66.095 -0.076 RESID 18 (V): CB 31.649 31.649 31.512 0.136 RESID 18 (V): H 8.048 8.048 7.406 0.642 RESID 19 (K): N 118.427 118.427 118.963 -0.536 RESID 19 (K): HA 4.010 4.010 4.066 -0.056 RESID 19 (K): C 177.706 177.706 177.459 0.247 RESID 19 (K): CA 58.985 58.985 58.840 0.145 RESID 19 (K): CB 32.424 32.424 31.731 0.693 RESID 19 (K): H 8.008 8.008 7.446 0.562 RESID 20 (A): N 119.177 119.177 120.840 -1.663 RESID 20 (A): HA 4.316 4.316 4.241 0.075 RESID 20 (A): C 178.269 178.269 177.915 0.354 RESID 20 (A): CA 52.631 52.631 52.823 -0.192 RESID 20 (A): CB 19.133 19.133 19.166 -0.033 RESID 20 (A): H 7.259 7.259 7.373 -0.114 RESID 21 (L): N 118.596 118.596 116.904 1.692 RESID 21 (L): HA 4.261 4.261 4.514 -0.253 RESID 21 (L): C 177.732 177.732 177.773 -0.041 RESID 21 (L): CA 55.657 55.657 54.730 0.927 RESID 21 (L): CB 43.133 43.133 42.980 0.153 RESID 21 (L): H 7.373 7.373 7.249 0.124 RESID 22 (G): N 107.926 107.926 110.338 -2.412 RESID 22 (G): C 173.362 173.362 174.427 -1.065 RESID 22 (G): CA 45.197 45.197 46.156 -0.959 RESID 22 (G): H 8.144 8.144 8.691 -0.547 RESID 23 (G): N 108.242 108.242 109.480 -1.238 RESID 23 (G): C 174.110 174.110 173.670 0.440 RESID 23 (G): CA 44.684 44.684 44.614 0.070 RESID 23 (G): H 8.157 8.157 8.000 0.157 RESID 24 (G): N 106.969 106.969 108.871 -1.902 RESID 24 (G): C 175.172 175.172 174.226 0.946 RESID 24 (G): CA 44.439 44.439 44.582 -0.143 RESID 24 (G): H 8.466 8.466 8.139 0.327 RESID 25 (G): N 108.946 108.946 112.034 -3.088 RESID 25 (G): C 176.321 176.321 174.742 1.579 RESID 25 (G): CA 47.099 47.099 45.087 2.012 RESID 25 (G): H 8.618 8.618 7.915 0.703 RESID 26 (R): N 123.559 123.559 122.575 0.984 RESID 26 (R): HA 4.279 4.279 4.126 0.153 RESID 26 (R): C 178.076 178.076 178.303 -0.227 RESID 26 (R): CA 57.915 57.915 58.073 -0.158 RESID 26 (R): CB 29.910 29.910 29.928 -0.018 RESID 26 (R): H 8.789 8.789 8.477 0.312 RESID 27 (I): N 118.726 118.726 119.386 -0.660 RESID 27 (I): HA 3.786 3.786 3.792 -0.006 RESID 27 (I): C 177.639 177.639 178.075 -0.436 RESID 27 (I): CA 63.624 63.624 64.421 -0.797 RESID 27 (I): CB 36.955 36.955 37.229 -0.274 RESID 27 (I): H 7.762 7.762 8.124 -0.362 RESID 28 (E): N 119.843 119.843 119.177 0.666 RESID 28 (E): HA 4.013 4.013 3.987 0.026 RESID 28 (E): C 179.447 179.447 179.262 0.185 RESID 28 (E): CA 59.583 59.583 60.005 -0.422 RESID 28 (E): CB 29.060 29.060 29.114 -0.054 RESID 28 (E): H 7.867 7.867 7.928 -0.061 RESID 29 (E): N 118.447 118.447 119.159 -0.712 RESID 29 (E): HA 4.087 4.087 4.071 0.016 RESID 29 (E): C 179.310 179.310 179.187 0.123 RESID 29 (E): CA 59.280 59.280 58.711 0.569 RESID 29 (E): CB 29.336 29.336 29.505 -0.169 RESID 29 (E): H 7.755 7.755 7.549 0.206 RESID 30 (L): N 121.135 121.135 120.189 0.946 RESID 30 (L): HA 4.096 4.096 4.011 0.085 RESID 30 (L): C 178.928 178.928 178.460 0.468 RESID 30 (L): CA 58.105 58.105 58.327 -0.222 RESID 30 (L): CB 41.680 41.680 42.101 -0.421 RESID 30 (L): H 7.785 7.785 7.619 0.166 RESID 31 (K): N 119.130 119.130 117.742 1.388 RESID 31 (K): HA 3.870 3.870 4.034 -0.164 RESID 31 (K): C 179.104 179.104 179.040 0.064 RESID 31 (K): CA 60.716 60.716 59.450 1.266 RESID 31 (K): CB 32.256 32.256 31.850 0.406 RESID 31 (K): H 8.413 8.413 7.626 0.787 RESID 32 (K): N 119.200 119.200 119.670 -0.470 RESID 32 (K): HA 4.102 4.102 3.995 0.107 RESID 32 (K): C 179.420 179.420 179.069 0.351 RESID 32 (K): CA 59.457 59.457 59.471 -0.014 RESID 32 (K): CB 32.266 32.266 32.223 0.043 RESID 32 (K): H 7.826 7.826 7.543 0.283 RESID 33 (K): N 120.322 120.322 119.134 1.188 RESID 33 (K): HA 4.163 4.163 4.045 0.118 RESID 33 (K): C 179.174 179.174 178.978 0.196 RESID 33 (K): CA 58.748 58.748 59.026 -0.278 RESID 33 (K): CB 31.739 31.739 32.357 -0.618 RESID 33 (K): H 8.003 8.003 7.518 0.485 RESID 34 (Y): N 120.223 120.223 119.648 0.575 RESID 34 (Y): HA 4.056 4.056 4.091 -0.035 RESID 34 (Y): C 176.356 176.356 177.957 -1.601 RESID 34 (Y): CA 61.055 61.055 61.752 -0.697 RESID 34 (Y): CB 38.027 38.027 38.436 -0.409 RESID 34 (Y): H 8.614 8.614 7.581 1.033 RESID 35 (E): N 118.813 118.813 117.176 1.637 RESID 35 (E): HA 3.725 3.725 3.983 -0.258 RESID 35 (E): C 179.787 179.787 179.158 0.629 RESID 35 (E): CA 59.439 59.439 59.957 -0.518 RESID 35 (E): CB 29.128 29.128 28.976 0.152 RESID 35 (E): H 8.103 8.103 7.855 0.248 RESID 36 (E): N 119.670 119.670 119.707 -0.037 RESID 36 (E): HA 4.014 4.014 4.088 -0.074 RESID 36 (E): C 179.295 179.295 179.012 0.283 RESID 36 (E): CA 59.263 59.263 59.243 0.020 RESID 36 (E): CB 29.569 29.569 29.464 0.105 RESID 36 (E): H 8.028 8.028 7.738 0.290 RESID 37 (L): N 121.416 121.416 120.405 1.011 RESID 37 (L): HA 4.019 4.019 3.999 0.020 RESID 37 (L): C 178.277 178.277 178.901 -0.624 RESID 37 (L): CA 57.840 57.840 57.972 -0.132 RESID 37 (L): CB 41.629 41.629 41.293 0.336 RESID 37 (L): H 8.176 8.176 7.586 0.590 RESID 38 (K): N 118.998 118.998 118.086 0.912 RESID 38 (K): HA 3.660 3.660 3.961 -0.301 RESID 38 (K): C 178.923 178.923 179.070 -0.147 RESID 38 (K): CA 60.400 60.400 59.550 0.851 RESID 38 (K): CB 32.062 32.062 31.877 0.185 RESID 38 (K): H 8.260 8.260 7.616 0.644 RESID 39 (K): N 118.070 118.070 118.540 -0.470 RESID 39 (K): HA 4.080 4.080 4.059 0.021 RESID 39 (K): C 178.687 178.687 178.884 -0.197 RESID 39 (K): CA 58.936 58.936 59.647 -0.711 RESID 39 (K): CB 32.149 32.149 32.076 0.073 RESID 39 (K): H 7.380 7.380 7.662 -0.282 RESID 40 (K): N 118.894 118.894 120.141 -1.247 RESID 40 (K): HA 4.059 4.059 4.042 0.017 RESID 40 (K): C 179.758 179.758 178.882 0.876 RESID 40 (K): CA 59.062 59.062 59.351 -0.289 RESID 40 (K): CB 32.388 32.388 32.212 0.176 RESID 40 (K): H 7.919 7.919 7.382 0.537 RESID 41 (I): N 118.270 118.270 118.866 -0.596 RESID 41 (I): HA 3.697 3.697 3.749 -0.052 RESID 41 (I): C 178.211 178.211 177.065 1.146 RESID 41 (I): CA 64.714 64.714 64.741 -0.027 RESID 41 (I): CB 37.839 37.839 37.699 0.140 RESID 41 (I): H 8.199 8.199 7.452 0.747 RESID 42 (E): N 120.117 120.117 117.676 2.441 RESID 42 (E): HA 4.091 4.091 4.042 0.049 RESID 42 (E): C 178.736 178.736 177.627 1.109 RESID 42 (E): CA 58.880 58.880 58.837 0.043 RESID 42 (E): CB 29.391 29.391 29.825 -0.434 RESID 42 (E): H 7.738 7.738 7.444 0.294 RESID 43 (E): N 117.194 117.194 116.709 0.485 RESID 43 (E): HA 4.299 4.299 4.149 0.150 RESID 43 (E): C 177.658 177.658 177.491 0.167 RESID 43 (E): CA 56.793 56.793 57.675 -0.882 RESID 43 (E): CB 29.933 29.933 30.359 -0.426 RESID 43 (E): H 7.698 7.698 7.565 0.133 RESID 44 (L): N 120.812 120.812 117.475 3.337 RESID 44 (L): HA 4.239 4.239 4.228 0.011 RESID 44 (L): C 178.682 178.682 177.214 1.468 RESID 44 (L): CA 56.496 56.496 55.963 0.533 RESID 44 (L): CB 42.647 42.647 42.308 0.339 RESID 44 (L): H 7.593 7.593 7.466 0.127 RESID 45 (G): N 108.681 108.681 109.444 -0.763 RESID 45 (G): C 174.957 174.957 174.132 0.825 RESID 45 (G): CA 46.086 46.086 45.310 0.775 RESID 45 (G): H 8.234 8.234 8.752 -0.518 RESID 46 (G): N 108.057 108.057 106.420 1.637 RESID 46 (G): C 174.777 174.777 173.364 1.413 RESID 46 (G): CA 45.364 45.364 44.936 0.428 RESID 46 (G): H 8.182 8.182 7.459 0.723 RESID 47 (G): N 108.494 108.494 107.807 0.687 RESID 47 (G): C 174.572 174.572 175.190 -0.618 RESID 47 (G): CA 45.155 45.155 44.586 0.569 RESID 47 (G): H 8.087 8.087 8.153 -0.066 RESID 48 (G): N 108.285 108.285 107.953 0.332 RESID 48 (G): C 174.495 174.495 173.920 0.575 RESID 48 (G): CA 45.454 45.454 44.968 0.486 RESID 48 (G): H 8.323 8.323 8.437 -0.114 RESID 49 (E): N 121.070 121.070 120.462 0.608 RESID 49 (E): HA 4.417 4.417 4.431 -0.014 RESID 49 (E): C 177.226 177.226 177.992 -0.766 RESID 49 (E): CA 56.571 56.571 57.669 -1.098 RESID 49 (E): CB 29.666 29.666 30.429 -0.763 RESID 49 (E): H 8.483 8.483 7.682 0.801 RESID 50 (V): N 121.794 121.794 117.794 4.000 RESID 50 (V): HA 3.781 3.781 3.680 0.101 RESID 50 (V): C 176.860 176.860 177.794 -0.934 RESID 50 (V): CA 65.080 65.080 66.353 -1.273 RESID 50 (V): CB 32.253 32.253 31.218 1.035 RESID 50 (V): H 8.068 8.068 7.725 0.343 RESID 51 (K): N 120.593 120.593 118.134 2.459 RESID 51 (K): HA 4.207 4.207 4.289 -0.082 RESID 51 (K): C 178.667 178.667 178.448 0.219 RESID 51 (K): CA 59.335 59.335 58.642 0.693 RESID 51 (K): CB 32.258 32.258 31.759 0.499 RESID 51 (K): H 8.253 8.253 8.301 -0.048 RESID 52 (K): N 117.572 117.572 119.708 -2.136 RESID 52 (K): HA 4.168 4.168 4.101 0.067 RESID 52 (K): C 179.248 179.248 178.805 0.443 RESID 52 (K): CA 59.014 59.014 59.137 -0.123 RESID 52 (K): CB 32.180 32.180 32.358 -0.178 RESID 52 (K): H 7.629 7.629 7.680 -0.051 RESID 53 (V): N 119.059 119.059 118.988 0.071 RESID 53 (V): HA 3.792 3.792 3.847 -0.055 RESID 53 (V): C 177.987 177.987 178.073 -0.086 RESID 53 (V): CA 66.031 66.031 66.528 -0.497 RESID 53 (V): CB 31.371 31.371 31.832 -0.462 RESID 53 (V): H 7.638 7.638 7.385 0.253 RESID 54 (E): N 120.388 120.388 119.063 1.325 RESID 54 (E): HA 3.844 3.844 3.941 -0.097 RESID 54 (E): C 179.624 179.624 178.905 0.719 RESID 54 (E): CA 60.241 60.241 59.697 0.544 RESID 54 (E): CB 29.818 29.818 29.282 0.536 RESID 54 (E): H 8.603 8.603 7.672 0.931 RESID 55 (E): N 118.533 118.533 118.304 0.229 RESID 55 (E): HA 4.089 4.089 4.052 0.037 RESID 55 (E): C 179.158 179.158 178.908 0.250 RESID 55 (E): CA 59.334 59.334 59.211 0.124 RESID 55 (E): CB 29.337 29.337 29.536 -0.199 RESID 55 (E): H 7.904 7.904 7.598 0.306 RESID 56 (E): N 120.258 120.258 118.762 1.496 RESID 56 (E): HA 4.100 4.100 4.084 0.016 RESID 56 (E): C 179.867 179.867 179.011 0.856 RESID 56 (E): CA 59.663 59.663 58.751 0.912 RESID 56 (E): CB 30.050 30.050 29.317 0.733 RESID 56 (E): H 7.902 7.902 7.584 0.318 RESID 57 (V): N 121.168 121.168 120.827 0.341 RESID 57 (V): HA 3.568 3.568 3.569 -0.001 RESID 57 (V): C 176.994 176.994 176.991 0.003 RESID 57 (V): CA 66.896 66.896 64.863 2.033 RESID 57 (V): CB 31.527 31.527 31.675 -0.148 RESID 57 (V): H 8.613 8.613 7.481 1.132 RESID 58 (K): N 120.234 120.234 118.099 2.135 RESID 58 (K): HA 4.202 4.202 3.959 0.243 RESID 58 (K): C 179.131 179.131 178.165 0.966 RESID 58 (K): CA 59.587 59.587 59.470 0.117 RESID 58 (K): CB 32.291 32.291 31.424 0.867 RESID 58 (K): H 7.810 7.810 7.643 0.167 RESID 59 (K): N 118.301 118.301 118.369 -0.068 RESID 59 (K): HA 4.093 4.093 4.382 -0.289 RESID 59 (K): C 179.281 179.281 178.127 1.154 RESID 59 (K): CA 59.428 59.428 58.565 0.863 RESID 59 (K): CB 32.379 32.379 31.998 0.381 RESID 59 (K): H 7.876 7.876 7.429 0.447 RESID 60 (L): N 121.224 121.224 121.585 -0.361 RESID 60 (L): HA 4.234 4.234 4.067 0.167 RESID 60 (L): C 178.636 178.636 178.807 -0.171 RESID 60 (L): CA 58.157 58.157 57.717 0.440 RESID 60 (L): CB 41.634 41.634 41.286 0.347 RESID 60 (L): H 7.893 7.893 7.733 0.160 RESID 61 (E): N 118.660 118.660 118.272 0.388 RESID 61 (E): HA 3.799 3.799 4.073 -0.274 RESID 61 (E): C 179.094 179.094 178.491 0.603 RESID 61 (E): CA 60.272 60.272 59.058 1.214 RESID 61 (E): CB 30.003 30.003 28.616 1.387 RESID 61 (E): H 8.644 8.644 7.825 0.819 RESID 62 (E): N 117.555 117.555 120.101 -2.546 RESID 62 (E): HA 3.996 3.996 3.997 -0.001 RESID 62 (E): C 178.940 178.940 178.863 0.077 RESID 62 (E): CA 59.168 59.168 59.188 -0.020 RESID 62 (E): CB 29.547 29.547 29.233 0.314 RESID 62 (E): H 7.995 7.995 7.657 0.338 RESID 63 (E): N 119.097 119.097 118.915 0.182 RESID 63 (E): HA 4.029 4.029 4.107 -0.078 RESID 63 (E): C 179.890 179.890 179.051 0.839 RESID 63 (E): CA 59.341 59.341 58.520 0.820 RESID 63 (E): CB 29.667 29.667 28.782 0.885 RESID 63 (E): H 7.983 7.983 7.818 0.165 RESID 64 (I): N 118.247 118.247 118.199 0.048 RESID 64 (I): HA 3.720 3.720 3.826 -0.106 RESID 64 (I): C 177.858 177.858 178.025 -0.167 RESID 64 (I): CA 64.496 64.496 64.390 0.106 RESID 64 (I): CB 37.981 37.981 37.492 0.489 RESID 64 (I): H 8.261 8.261 7.259 1.002 RESID 65 (K): N 118.693 118.693 118.059 0.634 RESID 65 (K): HA 4.098 4.098 4.147 -0.049 RESID 65 (K): C 177.244 177.244 177.496 -0.252 RESID 65 (K): CA 58.653 58.653 58.363 0.290 RESID 65 (K): CB 32.705 32.705 32.265 0.440 RESID 65 (K): H 7.661 7.661 7.512 0.149 RESID 66 (K): N 116.933 116.933 118.055 -1.122 RESID 66 (K): HA 4.338 4.338 4.206 0.132 RESID 66 (K): C 176.011 176.011 177.012 -1.001 RESID 66 (K): CA 56.459 56.459 57.357 -0.898 RESID 66 (K): CB 33.131 33.131 32.886 0.245 RESID 66 (K): H 7.261 7.261 7.520 -0.259 N HA C CA CB H RESID 3 (R): 2.888 -0.042 1.007 0.703 1.274 0.596 RESID 4 (V): -0.874 0.014 -0.699 -0.328 0.018 0.275 RESID 5 (K): 2.131 0.081 0.716 -0.063 0.279 -0.463 RESID 6 (A): -1.566 0.106 1.073 0.048 0.133 0.432 RESID 7 (L): 1.133 0.107 -0.105 -0.303 0.911 -0.009 RESID 8 (E): 1.590 -0.194 0.966 0.646 0.762 0.619 RESID 9 (E): -0.698 -0.035 0.650 0.049 0.132 0.429 RESID 10 (K): 2.095 0.021 0.196 0.162 0.252 0.377 RESID 11 (V): -1.100 -0.113 0.693 1.453 0.481 0.782 RESID 12 (K): 2.961 0.212 0.699 0.027 -0.148 0.680 RESID 13 (A): -0.389 0.187 0.481 -0.195 -0.090 0.330 RESID 14 (L): -0.153 0.147 -0.209 -0.508 0.874 0.361 RESID 15 (E): 1.637 0.015 -0.406 1.100 0.893 0.583 RESID 16 (E): -1.408 -0.055 0.329 -0.020 -0.052 0.244 RESID 17 (K): -0.465 0.008 0.202 -0.315 0.554 0.228 RESID 18 (V): -2.032 -0.153 0.055 -0.076 0.136 0.642 RESID 19 (K): -0.536 -0.056 0.247 0.145 0.693 0.562 RESID 20 (A): -1.663 0.075 0.354 -0.192 -0.033 -0.114 RESID 21 (L): 1.692 -0.253 -0.041 0.927 0.153 0.124 RESID 22 (G): -2.412 ----- -1.065 -0.959 ----- -0.547 RESID 23 (G): -1.238 ----- 0.440 0.070 ----- 0.157 RESID 24 (G): -1.902 ----- 0.946 -0.143 ----- 0.327 RESID 25 (G): -3.088 ----- 1.579 2.012 ----- 0.703 RESID 26 (R): 0.984 0.153 -0.227 -0.158 -0.018 0.312 RESID 27 (I): -0.660 -0.006 -0.436 -0.797 -0.274 -0.362 RESID 28 (E): 0.666 0.026 0.185 -0.422 -0.054 -0.061 RESID 29 (E): -0.712 0.016 0.123 0.569 -0.169 0.206 RESID 30 (L): 0.946 0.085 0.468 -0.222 -0.421 0.166 RESID 31 (K): 1.388 -0.164 0.064 1.266 0.406 0.787 RESID 32 (K): -0.470 0.107 0.351 -0.014 0.043 0.283 RESID 33 (K): 1.188 0.118 0.196 -0.278 -0.618 0.485 RESID 34 (Y): 0.575 -0.035 -1.601 -0.697 -0.409 1.033 RESID 35 (E): 1.637 -0.258 0.629 -0.518 0.152 0.248 RESID 36 (E): -0.037 -0.074 0.283 0.020 0.105 0.290 RESID 37 (L): 1.011 0.020 -0.624 -0.132 0.336 0.590 RESID 38 (K): 0.912 -0.301 -0.147 0.851 0.185 0.644 RESID 39 (K): -0.470 0.021 -0.197 -0.711 0.073 -0.282 RESID 40 (K): -1.247 0.017 0.876 -0.289 0.176 0.537 RESID 41 (I): -0.596 -0.052 1.146 -0.027 0.140 0.747 RESID 42 (E): 2.441 0.049 1.109 0.043 -0.434 0.294 RESID 43 (E): 0.485 0.150 0.167 -0.882 -0.426 0.133 RESID 44 (L): 3.337 0.011 1.468 0.533 0.339 0.127 RESID 45 (G): -0.763 ----- 0.825 0.775 ----- -0.518 RESID 46 (G): 1.637 ----- 1.413 0.428 ----- 0.723 RESID 47 (G): 0.687 ----- -0.618 0.569 ----- -0.066 RESID 48 (G): 0.332 ----- 0.575 0.486 ----- -0.114 RESID 49 (E): 0.608 -0.014 -0.766 -1.098 -0.763 0.801 RESID 50 (V): 4.000 0.101 -0.934 -1.273 1.035 0.343 RESID 51 (K): 2.459 -0.082 0.219 0.693 0.499 -0.048 RESID 52 (K): -2.136 0.067 0.443 -0.123 -0.178 -0.051 RESID 53 (V): 0.071 -0.055 -0.086 -0.497 -0.462 0.253 RESID 54 (E): 1.325 -0.097 0.719 0.544 0.536 0.931 RESID 55 (E): 0.229 0.037 0.250 0.124 -0.199 0.306 RESID 56 (E): 1.496 0.016 0.856 0.912 0.733 0.318 RESID 57 (V): 0.341 -0.001 0.003 2.033 -0.148 1.132 RESID 58 (K): 2.135 0.243 0.966 0.117 0.867 0.167 RESID 59 (K): -0.068 -0.289 1.154 0.863 0.381 0.447 RESID 60 (L): -0.361 0.167 -0.171 0.440 0.347 0.160 RESID 61 (E): 0.388 -0.274 0.603 1.214 1.387 0.819 RESID 62 (E): -2.546 -0.001 0.077 -0.020 0.314 0.338 RESID 63 (E): 0.182 -0.078 0.839 0.820 0.885 0.165 RESID 64 (I): 0.048 -0.106 -0.167 0.106 0.489 1.002 RESID 65 (K): 0.634 -0.049 -0.252 0.290 0.440 0.149 RESID 66 (K): -1.122 0.132 -1.001 -0.898 0.245 -0.259 DATA CS_STAT_INFO N RMS: 1.528 ppm Count: 64 Average Difference: -0.274 +/- 1.516 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 73 Average Difference: -0.036 +/- 0.173 ppm DATA CS_STAT_INFO C RMS: 0.702 ppm Count: 64 Average Difference: -0.264 +/- 0.656 ppm DATA CS_STAT_INFO CA RMS: 0.691 ppm Count: 65 Average Difference: -0.138 +/- 0.682 ppm DATA CS_STAT_INFO CB RMS: 0.517 ppm Count: 56 Average Difference: -0.228 +/- 0.468 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 64 Average Difference: -0.320 +/- 0.374 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.560 4.560 4.208 0.352 RESID 2 (S): CA 58.366 58.366 59.092 -0.726 RESID 3 (R): N 125.213 125.213 115.990 9.223 RESID 3 (R): HA 4.266 4.266 4.351 -0.085 RESID 3 (R): C 178.381 178.381 176.369 2.012 RESID 3 (R): CA 58.396 58.396 56.793 1.603 RESID 3 (R): CB 30.655 30.655 29.899 0.756 RESID 3 (R): H 8.874 8.874 7.971 0.903 RESID 4 (V): N 119.320 119.320 121.564 -2.244 RESID 4 (V): HA 3.798 3.798 3.757 0.041 RESID 4 (V): C 177.004 177.004 177.111 -0.107 RESID 4 (V): CA 65.515 65.515 66.013 -0.498 RESID 4 (V): CB 31.803 31.803 31.386 0.417 RESID 4 (V): H 8.112 8.112 8.284 -0.172 RESID 5 (K): N 122.279 122.279 120.733 1.546 RESID 5 (K): HA 4.162 4.162 4.031 0.131 RESID 5 (K): C 178.547 178.547 177.972 0.575 RESID 5 (K): CA 58.758 58.758 58.980 -0.223 RESID 5 (K): CB 32.010 32.010 31.680 0.330 RESID 5 (K): H 7.847 7.847 7.973 -0.126 RESID 6 (A): N 120.295 120.295 120.513 -0.218 RESID 6 (A): HA 4.211 4.211 4.335 -0.124 RESID 6 (A): C 180.834 180.834 179.716 1.118 RESID 6 (A): CA 54.903 54.903 54.716 0.187 RESID 6 (A): CB 18.132 18.132 17.773 0.359 RESID 6 (A): H 7.975 7.975 8.281 -0.306 RESID 7 (L): N 119.570 119.570 118.580 0.990 RESID 7 (L): HA 4.172 4.172 4.076 0.096 RESID 7 (L): C 178.431 178.431 178.756 -0.325 RESID 7 (L): CA 57.679 57.679 57.837 -0.159 RESID 7 (L): CB 42.035 42.035 41.069 0.966 RESID 7 (L): H 7.650 7.650 7.527 0.123 RESID 8 (E): N 119.934 119.934 118.480 1.454 RESID 8 (E): HA 3.859 3.859 4.068 -0.209 RESID 8 (E): C 179.534 179.534 178.381 1.153 RESID 8 (E): CA 60.037 60.037 59.333 0.704 RESID 8 (E): CB 29.467 29.467 28.743 0.724 RESID 8 (E): H 8.411 8.411 7.917 0.494 RESID 9 (E): N 118.234 118.234 119.381 -1.147 RESID 9 (E): HA 4.060 4.060 4.039 0.021 RESID 9 (E): C 179.596 179.596 178.967 0.629 RESID 9 (E): CA 59.330 59.330 59.143 0.187 RESID 9 (E): CB 29.418 29.418 29.338 0.080 RESID 9 (E): H 8.206 8.206 7.665 0.541 RESID 10 (K): N 121.042 121.042 119.203 1.839 RESID 10 (K): HA 4.183 4.183 4.143 0.040 RESID 10 (K): C 179.380 179.380 179.008 0.372 RESID 10 (K): CA 59.325 59.325 59.111 0.214 RESID 10 (K): CB 32.409 32.409 32.111 0.298 RESID 10 (K): H 7.931 7.931 7.566 0.365 RESID 11 (V): N 118.662 118.662 120.016 -1.354 RESID 11 (V): HA 3.814 3.814 3.877 -0.063 RESID 11 (V): C 178.845 178.845 178.243 0.602 RESID 11 (V): CA 66.988 66.988 66.138 0.850 RESID 11 (V): CB 31.654 31.654 31.671 -0.017 RESID 11 (V): H 8.371 8.371 7.588 0.783 RESID 12 (K): N 123.188 123.188 119.584 3.604 RESID 12 (K): HA 4.226 4.226 4.016 0.210 RESID 12 (K): C 179.098 179.098 178.402 0.696 RESID 12 (K): CA 59.483 59.483 59.343 0.140 RESID 12 (K): CB 32.206 32.206 32.238 -0.032 RESID 12 (K): H 8.276 8.276 7.552 0.724 RESID 13 (A): N 121.169 121.169 121.813 -0.644 RESID 13 (A): HA 4.258 4.258 4.077 0.181 RESID 13 (A): C 180.169 180.169 179.704 0.465 RESID 13 (A): CA 54.636 54.636 54.846 -0.209 RESID 13 (A): CB 18.107 18.107 18.267 -0.160 RESID 13 (A): H 7.829 7.829 7.477 0.352 RESID 14 (L): N 118.104 118.104 118.524 -0.420 RESID 14 (L): HA 4.156 4.156 3.983 0.173 RESID 14 (L): C 177.614 177.614 178.013 -0.399 RESID 14 (L): CA 56.605 56.605 57.090 -0.485 RESID 14 (L): CB 42.795 42.795 42.046 0.749 RESID 14 (L): H 7.781 7.781 7.543 0.238 RESID 15 (E): N 120.632 120.632 119.331 1.301 RESID 15 (E): HA 3.367 3.367 3.424 -0.057 RESID 15 (E): C 178.243 178.243 178.448 -0.205 RESID 15 (E): CA 60.586 60.586 59.672 0.914 RESID 15 (E): CB 29.829 29.829 29.386 0.443 RESID 15 (E): H 7.873 7.873 7.396 0.477 RESID 16 (E): N 115.775 115.775 117.054 -1.279 RESID 16 (E): HA 3.959 3.959 3.992 -0.033 RESID 16 (E): C 179.006 179.006 178.540 0.466 RESID 16 (E): CA 59.092 59.092 59.232 -0.140 RESID 16 (E): CB 29.353 29.353 29.037 0.316 RESID 16 (E): H 7.926 7.926 7.861 0.065 RESID 17 (K): N 118.801 118.801 118.974 -0.173 RESID 17 (K): HA 4.094 4.094 4.086 0.008 RESID 17 (K): C 178.853 178.853 177.904 0.949 RESID 17 (K): CA 58.471 58.471 58.901 -0.430 RESID 17 (K): CB 32.362 32.362 31.868 0.494 RESID 17 (K): H 7.518 7.518 7.538 -0.020 RESID 18 (V): N 118.034 118.034 118.511 -0.477 RESID 18 (V): HA 3.512 3.512 3.798 -0.286 RESID 18 (V): C 178.362 178.362 178.367 -0.005 RESID 18 (V): CA 66.019 66.019 65.279 0.740 RESID 18 (V): CB 31.649 31.649 31.345 0.305 RESID 18 (V): H 8.048 8.048 7.222 0.826 RESID 19 (K): N 118.427 118.427 120.055 -1.628 RESID 19 (K): HA 4.010 4.010 4.087 -0.077 RESID 19 (K): C 177.706 177.706 178.160 -0.454 RESID 19 (K): CA 58.985 58.985 59.108 -0.123 RESID 19 (K): CB 32.424 32.424 31.599 0.825 RESID 19 (K): H 8.008 8.008 7.648 0.360 RESID 20 (A): N 119.177 119.177 120.208 -1.031 RESID 20 (A): HA 4.316 4.316 4.260 0.056 RESID 20 (A): C 178.269 178.269 178.416 -0.147 RESID 20 (A): CA 52.631 52.631 52.996 -0.365 RESID 20 (A): CB 19.133 19.133 18.585 0.548 RESID 20 (A): H 7.259 7.259 7.432 -0.173 RESID 21 (L): N 118.596 118.596 117.437 1.159 RESID 21 (L): HA 4.261 4.261 4.067 0.194 RESID 21 (L): C 177.732 177.732 177.364 0.368 RESID 21 (L): CA 55.657 55.657 56.167 -0.510 RESID 21 (L): CB 43.133 43.133 42.423 0.710 RESID 21 (L): H 7.373 7.373 7.572 -0.199 RESID 22 (G): N 107.926 107.926 105.746 2.180 RESID 22 (G): C 173.362 173.362 173.629 -0.267 RESID 22 (G): CA 45.197 45.197 44.625 0.572 RESID 22 (G): H 8.144 8.144 7.437 0.707 RESID 23 (G): N 108.242 108.242 108.340 -0.098 RESID 23 (G): C 174.110 174.110 173.838 0.272 RESID 23 (G): CA 44.684 44.684 44.735 -0.051 RESID 23 (G): H 8.157 8.157 7.839 0.318 RESID 24 (G): N 106.969 106.969 108.390 -1.421 RESID 24 (G): C 175.172 175.172 175.266 -0.094 RESID 24 (G): CA 44.439 44.439 45.578 -1.139 RESID 24 (G): H 8.466 8.466 9.032 -0.566 RESID 25 (G): N 108.946 108.946 109.279 -0.333 RESID 25 (G): C 176.321 176.321 175.323 0.998 RESID 25 (G): CA 47.099 47.099 45.108 1.991 RESID 25 (G): H 8.618 8.618 7.930 0.688 RESID 26 (R): N 123.559 123.559 121.941 1.618 RESID 26 (R): HA 4.279 4.279 4.376 -0.097 RESID 26 (R): C 178.076 178.076 178.021 0.055 RESID 26 (R): CA 57.915 57.915 57.783 0.132 RESID 26 (R): CB 29.910 29.910 30.508 -0.598 RESID 26 (R): H 8.789 8.789 8.426 0.363 RESID 27 (I): N 118.726 118.726 119.757 -1.031 RESID 27 (I): HA 3.786 3.786 3.859 -0.073 RESID 27 (I): C 177.639 177.639 177.899 -0.260 RESID 27 (I): CA 63.624 63.624 64.441 -0.817 RESID 27 (I): CB 36.955 36.955 37.163 -0.208 RESID 27 (I): H 7.762 7.762 8.124 -0.362 RESID 28 (E): N 119.843 119.843 118.662 1.181 RESID 28 (E): HA 4.013 4.013 4.021 -0.008 RESID 28 (E): C 179.447 179.447 179.342 0.105 RESID 28 (E): CA 59.583 59.583 59.883 -0.300 RESID 28 (E): CB 29.060 29.060 28.821 0.239 RESID 28 (E): H 7.867 7.867 8.811 -0.944 RESID 29 (E): N 118.447 118.447 119.295 -0.848 RESID 29 (E): HA 4.087 4.087 4.069 0.018 RESID 29 (E): C 179.310 179.310 179.148 0.162 RESID 29 (E): CA 59.280 59.280 58.547 0.733 RESID 29 (E): CB 29.336 29.336 29.476 -0.140 RESID 29 (E): H 7.755 7.755 7.707 0.048 RESID 30 (L): N 121.135 121.135 120.182 0.953 RESID 30 (L): HA 4.096 4.096 4.003 0.093 RESID 30 (L): C 178.928 178.928 178.477 0.451 RESID 30 (L): CA 58.105 58.105 58.302 -0.197 RESID 30 (L): CB 41.680 41.680 42.084 -0.404 RESID 30 (L): H 7.785 7.785 7.584 0.201 RESID 31 (K): N 119.130 119.130 117.653 1.477 RESID 31 (K): HA 3.870 3.870 4.045 -0.175 RESID 31 (K): C 179.104 179.104 179.033 0.071 RESID 31 (K): CA 60.716 60.716 59.364 1.352 RESID 31 (K): CB 32.256 32.256 31.824 0.432 RESID 31 (K): H 8.413 8.413 7.623 0.790 RESID 32 (K): N 119.200 119.200 119.380 -0.180 RESID 32 (K): HA 4.102 4.102 4.003 0.099 RESID 32 (K): C 179.420 179.420 178.954 0.466 RESID 32 (K): CA 59.457 59.457 59.474 -0.017 RESID 32 (K): CB 32.266 32.266 32.116 0.150 RESID 32 (K): H 7.826 7.826 7.480 0.346 RESID 33 (K): N 120.322 120.322 119.012 1.310 RESID 33 (K): HA 4.163 4.163 4.019 0.144 RESID 33 (K): C 179.174 179.174 178.800 0.374 RESID 33 (K): CA 58.748 58.748 59.363 -0.615 RESID 33 (K): CB 31.739 31.739 32.358 -0.619 RESID 33 (K): H 8.003 8.003 7.648 0.355 RESID 34 (Y): N 120.223 120.223 118.051 2.172 RESID 34 (Y): HA 4.056 4.056 4.144 -0.088 RESID 34 (Y): C 176.356 176.356 177.732 -1.376 RESID 34 (Y): CA 61.055 61.055 61.606 -0.551 RESID 34 (Y): CB 38.027 38.027 38.261 -0.234 RESID 34 (Y): H 8.614 8.614 7.516 1.098 RESID 35 (E): N 118.813 118.813 117.227 1.586 RESID 35 (E): HA 3.725 3.725 3.934 -0.209 RESID 35 (E): C 179.787 179.787 178.963 0.824 RESID 35 (E): CA 59.439 59.439 59.791 -0.352 RESID 35 (E): CB 29.128 29.128 29.122 0.006 RESID 35 (E): H 8.103 8.103 7.886 0.217 RESID 36 (E): N 119.670 119.670 119.677 -0.007 RESID 36 (E): HA 4.014 4.014 4.099 -0.085 RESID 36 (E): C 179.295 179.295 178.912 0.383 RESID 36 (E): CA 59.263 59.263 59.123 0.140 RESID 36 (E): CB 29.569 29.569 29.333 0.236 RESID 36 (E): H 8.028 8.028 7.686 0.342 RESID 37 (L): N 121.416 121.416 117.796 3.620 RESID 37 (L): HA 4.019 4.019 3.947 0.072 RESID 37 (L): C 178.277 178.277 178.866 -0.589 RESID 37 (L): CA 57.840 57.840 57.467 0.373 RESID 37 (L): CB 41.629 41.629 41.649 -0.020 RESID 37 (L): H 8.176 8.176 7.358 0.818 RESID 38 (K): N 118.998 118.998 118.436 0.562 RESID 38 (K): HA 3.660 3.660 4.019 -0.359 RESID 38 (K): C 178.923 178.923 178.826 0.097 RESID 38 (K): CA 60.400 60.400 59.695 0.705 RESID 38 (K): CB 32.062 32.062 32.114 -0.052 RESID 38 (K): H 8.260 8.260 7.456 0.804 RESID 39 (K): N 118.070 118.070 119.276 -1.206 RESID 39 (K): HA 4.080 4.080 4.029 0.051 RESID 39 (K): C 178.687 178.687 178.865 -0.178 RESID 39 (K): CA 58.936 58.936 59.446 -0.510 RESID 39 (K): CB 32.149 32.149 32.148 0.001 RESID 39 (K): H 7.380 7.380 7.542 -0.162 RESID 40 (K): N 118.894 118.894 118.884 0.010 RESID 40 (K): HA 4.059 4.059 4.069 -0.010 RESID 40 (K): C 179.758 179.758 179.021 0.737 RESID 40 (K): CA 59.062 59.062 59.395 -0.334 RESID 40 (K): CB 32.388 32.388 32.337 0.051 RESID 40 (K): H 7.919 7.919 7.516 0.403 RESID 41 (I): N 118.270 118.270 117.493 0.777 RESID 41 (I): HA 3.697 3.697 3.781 -0.084 RESID 41 (I): C 178.211 178.211 177.059 1.152 RESID 41 (I): CA 64.714 64.714 64.113 0.601 RESID 41 (I): CB 37.839 37.839 37.982 -0.143 RESID 41 (I): H 8.199 8.199 7.277 0.922 RESID 42 (E): N 120.117 120.117 117.187 2.930 RESID 42 (E): HA 4.091 4.091 4.043 0.048 RESID 42 (E): C 178.736 178.736 177.489 1.247 RESID 42 (E): CA 58.880 58.880 58.499 0.381 RESID 42 (E): CB 29.391 29.391 30.172 -0.781 RESID 42 (E): H 7.738 7.738 7.548 0.190 RESID 43 (E): N 117.194 117.194 115.680 1.514 RESID 43 (E): HA 4.299 4.299 4.195 0.104 RESID 43 (E): C 177.658 177.658 177.508 0.150 RESID 43 (E): CA 56.793 56.793 57.251 -0.458 RESID 43 (E): CB 29.933 29.933 30.095 -0.162 RESID 43 (E): H 7.698 7.698 7.572 0.126 RESID 44 (L): N 120.812 120.812 117.814 2.998 RESID 44 (L): HA 4.239 4.239 4.543 -0.304 RESID 44 (L): C 178.682 178.682 176.273 2.409 RESID 44 (L): CA 56.496 56.496 54.923 1.573 RESID 44 (L): CB 42.647 42.647 43.084 -0.437 RESID 44 (L): H 7.593 7.593 7.438 0.155 RESID 45 (G): N 108.681 108.681 107.857 0.824 RESID 45 (G): C 174.957 174.957 174.639 0.318 RESID 45 (G): CA 46.086 46.086 45.076 1.010 RESID 45 (G): H 8.234 8.234 8.429 -0.195 RESID 46 (G): N 108.057 108.057 110.027 -1.970 RESID 46 (G): C 174.777 174.777 174.941 -0.164 RESID 46 (G): CA 45.364 45.364 44.766 0.598 RESID 46 (G): H 8.182 8.182 7.913 0.269 RESID 47 (G): N 108.494 108.494 105.211 3.283 RESID 47 (G): C 174.572 174.572 174.470 0.102 RESID 47 (G): CA 45.155 45.155 45.013 0.142 RESID 47 (G): H 8.087 8.087 8.336 -0.249 RESID 48 (G): N 108.285 108.285 107.990 0.295 RESID 48 (G): C 174.495 174.495 175.300 -0.805 RESID 48 (G): CA 45.454 45.454 45.524 -0.070 RESID 48 (G): H 8.323 8.323 8.133 0.190 RESID 49 (E): N 121.070 121.070 120.211 0.859 RESID 49 (E): HA 4.417 4.417 4.467 -0.050 RESID 49 (E): C 177.226 177.226 178.347 -1.121 RESID 49 (E): CA 56.571 56.571 56.657 -0.086 RESID 49 (E): CB 29.666 29.666 29.700 -0.034 RESID 49 (E): H 8.483 8.483 8.285 0.198 RESID 50 (V): N 121.794 121.794 120.542 1.252 RESID 50 (V): HA 3.781 3.781 3.737 0.044 RESID 50 (V): C 176.860 176.860 177.018 -0.158 RESID 50 (V): CA 65.080 65.080 65.700 -0.620 RESID 50 (V): CB 32.253 32.253 31.777 0.476 RESID 50 (V): H 8.068 8.068 7.943 0.125 RESID 51 (K): N 120.593 120.593 118.270 2.323 RESID 51 (K): HA 4.207 4.207 4.094 0.113 RESID 51 (K): C 178.667 178.667 178.949 -0.282 RESID 51 (K): CA 59.335 59.335 58.916 0.418 RESID 51 (K): CB 32.258 32.258 31.564 0.694 RESID 51 (K): H 8.253 8.253 8.459 -0.206 RESID 52 (K): N 117.572 117.572 120.328 -2.756 RESID 52 (K): HA 4.168 4.168 4.076 0.092 RESID 52 (K): C 179.248 179.248 178.953 0.295 RESID 52 (K): CA 59.014 59.014 59.259 -0.245 RESID 52 (K): CB 32.180 32.180 32.473 -0.293 RESID 52 (K): H 7.629 7.629 7.651 -0.022 RESID 53 (V): N 119.059 119.059 119.328 -0.269 RESID 53 (V): HA 3.792 3.792 3.600 0.192 RESID 53 (V): C 177.987 177.987 177.507 0.480 RESID 53 (V): CA 66.031 66.031 66.723 -0.692 RESID 53 (V): CB 31.371 31.371 31.809 -0.438 RESID 53 (V): H 7.638 7.638 7.542 0.096 RESID 54 (E): N 120.388 120.388 119.367 1.021 RESID 54 (E): HA 3.844 3.844 3.892 -0.048 RESID 54 (E): C 179.624 179.624 178.964 0.660 RESID 54 (E): CA 60.241 60.241 59.828 0.413 RESID 54 (E): CB 29.818 29.818 29.351 0.467 RESID 54 (E): H 8.603 8.603 7.634 0.969 RESID 55 (E): N 118.533 118.533 118.161 0.372 RESID 55 (E): HA 4.089 4.089 4.098 -0.008 RESID 55 (E): C 179.158 179.158 179.091 0.067 RESID 55 (E): CA 59.334 59.334 58.903 0.431 RESID 55 (E): CB 29.337 29.337 29.104 0.233 RESID 55 (E): H 7.904 7.904 7.596 0.308 RESID 56 (E): N 120.258 120.258 119.803 0.455 RESID 56 (E): HA 4.100 4.100 4.030 0.070 RESID 56 (E): C 179.867 179.867 179.220 0.647 RESID 56 (E): CA 59.663 59.663 59.331 0.332 RESID 56 (E): CB 30.050 30.050 29.481 0.569 RESID 56 (E): H 7.902 7.902 7.463 0.439 RESID 57 (V): N 121.168 121.168 119.934 1.234 RESID 57 (V): HA 3.568 3.568 3.542 0.026 RESID 57 (V): C 176.994 176.994 177.241 -0.247 RESID 57 (V): CA 66.896 66.896 65.322 1.574 RESID 57 (V): CB 31.527 31.527 31.553 -0.026 RESID 57 (V): H 8.613 8.613 7.532 1.081 RESID 58 (K): N 120.234 120.234 119.131 1.103 RESID 58 (K): HA 4.202 4.202 3.964 0.238 RESID 58 (K): C 179.131 179.131 179.140 -0.009 RESID 58 (K): CA 59.587 59.587 59.128 0.459 RESID 58 (K): CB 32.291 32.291 31.910 0.381 RESID 58 (K): H 7.810 7.810 7.461 0.349 RESID 59 (K): N 118.301 118.301 118.588 -0.287 RESID 59 (K): HA 4.093 4.093 4.034 0.059 RESID 59 (K): C 179.281 179.281 178.546 0.735 RESID 59 (K): CA 59.428 59.428 59.187 0.241 RESID 59 (K): CB 32.379 32.379 32.059 0.320 RESID 59 (K): H 7.876 7.876 7.428 0.448 RESID 60 (L): N 121.224 121.224 120.259 0.965 RESID 60 (L): HA 4.234 4.234 4.032 0.202 RESID 60 (L): C 178.636 178.636 178.839 -0.203 RESID 60 (L): CA 58.157 58.157 57.863 0.294 RESID 60 (L): CB 41.634 41.634 41.371 0.263 RESID 60 (L): H 7.893 7.893 7.471 0.422 RESID 61 (E): N 118.660 118.660 117.928 0.732 RESID 61 (E): HA 3.799 3.799 4.081 -0.282 RESID 61 (E): C 179.094 179.094 178.909 0.185 RESID 61 (E): CA 60.272 60.272 59.035 1.236 RESID 61 (E): CB 30.003 30.003 28.903 1.100 RESID 61 (E): H 8.644 8.644 7.868 0.776 RESID 62 (E): N 117.555 117.555 119.675 -2.120 RESID 62 (E): HA 3.996 3.996 4.012 -0.016 RESID 62 (E): C 178.940 178.940 179.135 -0.195 RESID 62 (E): CA 59.168 59.168 59.350 -0.182 RESID 62 (E): CB 29.547 29.547 29.265 0.282 RESID 62 (E): H 7.995 7.995 7.556 0.439 RESID 63 (E): N 119.097 119.097 118.297 0.800 RESID 63 (E): HA 4.029 4.029 4.146 -0.117 RESID 63 (E): C 179.890 179.890 179.054 0.836 RESID 63 (E): CA 59.341 59.341 58.660 0.681 RESID 63 (E): CB 29.667 29.667 28.998 0.669 RESID 63 (E): H 7.983 7.983 7.712 0.271 RESID 64 (I): N 118.247 118.247 118.219 0.028 RESID 64 (I): HA 3.720 3.720 3.868 -0.148 RESID 64 (I): C 177.858 177.858 177.543 0.315 RESID 64 (I): CA 64.496 64.496 64.316 0.180 RESID 64 (I): CB 37.981 37.981 37.301 0.680 RESID 64 (I): H 8.261 8.261 7.260 1.001 RESID 65 (K): N 118.693 118.693 118.490 0.203 RESID 65 (K): HA 4.098 4.098 4.184 -0.086 RESID 65 (K): C 177.244 177.244 177.822 -0.578 RESID 65 (K): CA 58.653 58.653 57.736 0.917 RESID 65 (K): CB 32.705 32.705 32.136 0.569 RESID 65 (K): H 7.661 7.661 7.515 0.146 RESID 66 (K): N 116.933 116.933 117.835 -0.902 RESID 66 (K): HA 4.338 4.338 4.117 0.221 RESID 66 (K): C 176.011 176.011 177.275 -1.264 RESID 66 (K): CA 56.459 56.459 57.882 -1.423 RESID 66 (K): CB 33.131 33.131 32.655 0.476 RESID 66 (K): H 7.261 7.261 7.590 -0.329 N HA C CA CB H RESID 3 (R): 9.223 -0.085 2.012 1.603 0.756 0.903 RESID 4 (V): -2.244 0.041 -0.107 -0.498 0.417 -0.172 RESID 5 (K): 1.546 0.131 0.575 -0.223 0.330 -0.126 RESID 6 (A): -0.218 -0.124 1.118 0.187 0.359 -0.306 RESID 7 (L): 0.990 0.096 -0.325 -0.159 0.966 0.123 RESID 8 (E): 1.454 -0.209 1.153 0.704 0.724 0.494 RESID 9 (E): -1.147 0.021 0.629 0.187 0.080 0.541 RESID 10 (K): 1.839 0.040 0.372 0.214 0.298 0.365 RESID 11 (V): -1.354 -0.063 0.602 0.850 -0.017 0.783 RESID 12 (K): 3.604 0.210 0.696 0.140 -0.032 0.724 RESID 13 (A): -0.644 0.181 0.465 -0.209 -0.160 0.352 RESID 14 (L): -0.420 0.173 -0.399 -0.485 0.749 0.238 RESID 15 (E): 1.301 -0.057 -0.205 0.914 0.443 0.477 RESID 16 (E): -1.279 -0.033 0.466 -0.140 0.316 0.065 RESID 17 (K): -0.173 0.008 0.949 -0.430 0.494 -0.020 RESID 18 (V): -0.477 -0.286 -0.005 0.740 0.305 0.826 RESID 19 (K): -1.628 -0.077 -0.454 -0.123 0.825 0.360 RESID 20 (A): -1.031 0.056 -0.147 -0.365 0.548 -0.173 RESID 21 (L): 1.159 0.194 0.368 -0.510 0.710 -0.199 RESID 22 (G): 2.180 ----- -0.267 0.572 ----- 0.707 RESID 23 (G): -0.098 ----- 0.272 -0.051 ----- 0.318 RESID 24 (G): -1.421 ----- -0.094 -1.139 ----- -0.566 RESID 25 (G): -0.333 ----- 0.998 1.991 ----- 0.688 RESID 26 (R): 1.618 -0.097 0.055 0.132 -0.598 0.363 RESID 27 (I): -1.031 -0.073 -0.260 -0.817 -0.208 -0.362 RESID 28 (E): 1.181 -0.008 0.105 -0.300 0.239 -0.944 RESID 29 (E): -0.848 0.018 0.162 0.733 -0.140 0.048 RESID 30 (L): 0.953 0.093 0.451 -0.197 -0.404 0.201 RESID 31 (K): 1.477 -0.175 0.071 1.352 0.432 0.790 RESID 32 (K): -0.180 0.099 0.466 -0.017 0.150 0.346 RESID 33 (K): 1.310 0.144 0.374 -0.615 -0.619 0.355 RESID 34 (Y): 2.172 -0.088 -1.376 -0.551 -0.234 1.098 RESID 35 (E): 1.586 -0.209 0.824 -0.352 0.006 0.217 RESID 36 (E): -0.007 -0.085 0.383 0.140 0.236 0.342 RESID 37 (L): 3.620 0.072 -0.589 0.373 -0.020 0.818 RESID 38 (K): 0.562 -0.359 0.097 0.705 -0.052 0.804 RESID 39 (K): -1.206 0.051 -0.178 -0.510 0.001 -0.162 RESID 40 (K): 0.010 -0.010 0.737 -0.334 0.051 0.403 RESID 41 (I): 0.777 -0.084 1.152 0.601 -0.143 0.922 RESID 42 (E): 2.930 0.048 1.247 0.381 -0.781 0.190 RESID 43 (E): 1.514 0.104 0.150 -0.458 -0.162 0.126 RESID 44 (L): 2.998 -0.304 2.409 1.573 -0.437 0.155 RESID 45 (G): 0.824 ----- 0.318 1.010 ----- -0.195 RESID 46 (G): -1.970 ----- -0.164 0.598 ----- 0.269 RESID 47 (G): 3.283 ----- 0.102 0.142 ----- -0.249 RESID 48 (G): 0.295 ----- -0.805 -0.070 ----- 0.190 RESID 49 (E): 0.859 -0.050 -1.121 -0.086 -0.034 0.198 RESID 50 (V): 1.252 0.044 -0.158 -0.620 0.476 0.125 RESID 51 (K): 2.323 0.113 -0.282 0.418 0.694 -0.206 RESID 52 (K): -2.756 0.092 0.295 -0.245 -0.293 -0.022 RESID 53 (V): -0.269 0.192 0.480 -0.692 -0.438 0.096 RESID 54 (E): 1.021 -0.048 0.660 0.413 0.467 0.969 RESID 55 (E): 0.372 -0.008 0.067 0.431 0.233 0.308 RESID 56 (E): 0.455 0.070 0.647 0.332 0.569 0.439 RESID 57 (V): 1.234 0.026 -0.247 1.574 -0.026 1.081 RESID 58 (K): 1.103 0.238 -0.009 0.459 0.381 0.349 RESID 59 (K): -0.287 0.059 0.735 0.241 0.320 0.448 RESID 60 (L): 0.965 0.202 -0.203 0.294 0.263 0.422 RESID 61 (E): 0.732 -0.282 0.185 1.236 1.100 0.776 RESID 62 (E): -2.120 -0.016 -0.195 -0.182 0.282 0.439 RESID 63 (E): 0.800 -0.117 0.836 0.681 0.669 0.271 RESID 64 (I): 0.028 -0.148 0.315 0.180 0.680 1.001 RESID 65 (K): 0.203 -0.086 -0.578 0.917 0.569 0.146 RESID 66 (K): -0.902 0.221 -1.264 -1.423 0.476 -0.329 DATA CS_STAT_INFO N RMS: 1.883 ppm Count: 64 Average Difference: -0.589 +/- 1.803 ppm DATA CS_STAT_INFO HA RMS: 0.165 ppm Count: 73 Average Difference: -0.014 +/- 0.166 ppm DATA CS_STAT_INFO C RMS: 0.699 ppm Count: 64 Average Difference: -0.228 +/- 0.667 ppm DATA CS_STAT_INFO CA RMS: 0.697 ppm Count: 65 Average Difference: -0.161 +/- 0.683 ppm DATA CS_STAT_INFO CB RMS: 0.465 ppm Count: 56 Average Difference: -0.211 +/- 0.418 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 64 Average Difference: -0.291 +/- 0.420 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.560 4.560 4.191 0.369 RESID 2 (S): CA 58.366 58.366 60.508 -2.142 RESID 3 (R): N 125.213 125.213 121.699 3.514 RESID 3 (R): HA 4.266 4.266 4.131 0.135 RESID 3 (R): C 178.381 178.381 177.987 0.394 RESID 3 (R): CA 58.396 58.396 59.029 -0.633 RESID 3 (R): CB 30.655 30.655 29.773 0.882 RESID 3 (R): H 8.874 8.874 8.345 0.529 RESID 4 (V): N 119.320 119.320 121.097 -1.777 RESID 4 (V): HA 3.798 3.798 3.926 -0.128 RESID 4 (V): C 177.004 177.004 177.744 -0.740 RESID 4 (V): CA 65.515 65.515 65.477 0.038 RESID 4 (V): CB 31.803 31.803 31.090 0.713 RESID 4 (V): H 8.112 8.112 7.914 0.198 RESID 5 (K): N 122.279 122.279 121.059 1.220 RESID 5 (K): HA 4.162 4.162 4.051 0.111 RESID 5 (K): C 178.547 178.547 178.318 0.229 RESID 5 (K): CA 58.758 58.758 58.850 -0.092 RESID 5 (K): CB 32.010 32.010 31.762 0.248 RESID 5 (K): H 7.847 7.847 8.291 -0.444 RESID 6 (A): N 120.295 120.295 121.421 -1.126 RESID 6 (A): HA 4.211 4.211 4.041 0.170 RESID 6 (A): C 180.834 180.834 179.259 1.575 RESID 6 (A): CA 54.903 54.903 55.013 -0.110 RESID 6 (A): CB 18.132 18.132 18.245 -0.113 RESID 6 (A): H 7.975 7.975 7.712 0.263 RESID 7 (L): N 119.570 119.570 118.281 1.289 RESID 7 (L): HA 4.172 4.172 4.054 0.118 RESID 7 (L): C 178.431 178.431 178.623 -0.192 RESID 7 (L): CA 57.679 57.679 57.785 -0.106 RESID 7 (L): CB 42.035 42.035 41.114 0.921 RESID 7 (L): H 7.650 7.650 7.660 -0.010 RESID 8 (E): N 119.934 119.934 118.432 1.502 RESID 8 (E): HA 3.859 3.859 4.062 -0.203 RESID 8 (E): C 179.534 179.534 178.672 0.862 RESID 8 (E): CA 60.037 60.037 59.346 0.690 RESID 8 (E): CB 29.467 29.467 28.758 0.709 RESID 8 (E): H 8.411 8.411 7.828 0.583 RESID 9 (E): N 118.234 118.234 119.265 -1.031 RESID 9 (E): HA 4.060 4.060 4.091 -0.031 RESID 9 (E): C 179.596 179.596 178.835 0.761 RESID 9 (E): CA 59.330 59.330 59.313 0.017 RESID 9 (E): CB 29.418 29.418 29.441 -0.023 RESID 9 (E): H 8.206 8.206 7.743 0.463 RESID 10 (K): N 121.042 121.042 118.773 2.269 RESID 10 (K): HA 4.183 4.183 4.155 0.028 RESID 10 (K): C 179.380 179.380 179.195 0.185 RESID 10 (K): CA 59.325 59.325 59.199 0.126 RESID 10 (K): CB 32.409 32.409 32.188 0.221 RESID 10 (K): H 7.931 7.931 7.561 0.370 RESID 11 (V): N 118.662 118.662 119.623 -0.961 RESID 11 (V): HA 3.814 3.814 3.922 -0.108 RESID 11 (V): C 178.845 178.845 178.246 0.599 RESID 11 (V): CA 66.988 66.988 65.251 1.737 RESID 11 (V): CB 31.654 31.654 31.117 0.537 RESID 11 (V): H 8.371 8.371 7.612 0.759 RESID 12 (K): N 123.188 123.188 120.021 3.167 RESID 12 (K): HA 4.226 4.226 3.992 0.234 RESID 12 (K): C 179.098 179.098 178.416 0.682 RESID 12 (K): CA 59.483 59.483 59.466 0.017 RESID 12 (K): CB 32.206 32.206 32.251 -0.045 RESID 12 (K): H 8.276 8.276 7.574 0.702 RESID 13 (A): N 121.169 121.169 122.434 -1.265 RESID 13 (A): HA 4.258 4.258 4.312 -0.054 RESID 13 (A): C 180.169 180.169 179.628 0.541 RESID 13 (A): CA 54.636 54.636 54.730 -0.094 RESID 13 (A): CB 18.107 18.107 18.506 -0.400 RESID 13 (A): H 7.829 7.829 7.432 0.397 RESID 14 (L): N 118.104 118.104 118.287 -0.183 RESID 14 (L): HA 4.156 4.156 4.001 0.155 RESID 14 (L): C 177.614 177.614 177.895 -0.281 RESID 14 (L): CA 56.605 56.605 57.164 -0.559 RESID 14 (L): CB 42.795 42.795 41.905 0.890 RESID 14 (L): H 7.781 7.781 7.390 0.391 RESID 15 (E): N 120.632 120.632 118.877 1.755 RESID 15 (E): HA 3.367 3.367 3.381 -0.014 RESID 15 (E): C 178.243 178.243 178.700 -0.457 RESID 15 (E): CA 60.586 60.586 59.572 1.014 RESID 15 (E): CB 29.829 29.829 29.047 0.782 RESID 15 (E): H 7.873 7.873 7.336 0.537 RESID 16 (E): N 115.775 115.775 117.210 -1.435 RESID 16 (E): HA 3.959 3.959 3.991 -0.032 RESID 16 (E): C 179.006 179.006 178.654 0.352 RESID 16 (E): CA 59.092 59.092 58.825 0.267 RESID 16 (E): CB 29.353 29.353 29.379 -0.026 RESID 16 (E): H 7.926 7.926 7.710 0.216 RESID 17 (K): N 118.801 118.801 119.151 -0.350 RESID 17 (K): HA 4.094 4.094 4.067 0.027 RESID 17 (K): C 178.853 178.853 178.215 0.638 RESID 17 (K): CA 58.471 58.471 58.830 -0.358 RESID 17 (K): CB 32.362 32.362 31.868 0.494 RESID 17 (K): H 7.518 7.518 7.348 0.170 RESID 18 (V): N 118.034 118.034 118.979 -0.945 RESID 18 (V): HA 3.512 3.512 3.780 -0.268 RESID 18 (V): C 178.362 178.362 178.481 -0.119 RESID 18 (V): CA 66.019 66.019 65.245 0.774 RESID 18 (V): CB 31.649 31.649 31.276 0.373 RESID 18 (V): H 8.048 8.048 7.442 0.606 RESID 19 (K): N 118.427 118.427 119.191 -0.764 RESID 19 (K): HA 4.010 4.010 4.125 -0.115 RESID 19 (K): C 177.706 177.706 178.177 -0.471 RESID 19 (K): CA 58.985 58.985 58.926 0.059 RESID 19 (K): CB 32.424 32.424 31.547 0.877 RESID 19 (K): H 8.008 8.008 7.575 0.433 RESID 20 (A): N 119.177 119.177 120.133 -0.956 RESID 20 (A): HA 4.316 4.316 4.291 0.025 RESID 20 (A): C 178.269 178.269 178.320 -0.051 RESID 20 (A): CA 52.631 52.631 52.885 -0.254 RESID 20 (A): CB 19.133 19.133 18.646 0.487 RESID 20 (A): H 7.259 7.259 7.437 -0.178 RESID 21 (L): N 118.596 118.596 117.484 1.112 RESID 21 (L): HA 4.261 4.261 4.066 0.195 RESID 21 (L): C 177.732 177.732 177.283 0.449 RESID 21 (L): CA 55.657 55.657 56.100 -0.443 RESID 21 (L): CB 43.133 43.133 42.382 0.751 RESID 21 (L): H 7.373 7.373 7.558 -0.185 RESID 22 (G): N 107.926 107.926 105.880 2.046 RESID 22 (G): C 173.362 173.362 173.574 -0.212 RESID 22 (G): CA 45.197 45.197 44.683 0.514 RESID 22 (G): H 8.144 8.144 7.421 0.723 RESID 23 (G): N 108.242 108.242 108.050 0.192 RESID 23 (G): C 174.110 174.110 173.619 0.491 RESID 23 (G): CA 44.684 44.684 44.739 -0.055 RESID 23 (G): H 8.157 8.157 7.827 0.330 RESID 24 (G): N 106.969 106.969 108.100 -1.131 RESID 24 (G): C 175.172 175.172 174.895 0.277 RESID 24 (G): CA 44.439 44.439 44.701 -0.262 RESID 24 (G): H 8.466 8.466 8.287 0.179 RESID 25 (G): N 108.946 108.946 110.194 -1.248 RESID 25 (G): C 176.321 176.321 175.337 0.984 RESID 25 (G): CA 47.099 47.099 45.339 1.760 RESID 25 (G): H 8.618 8.618 7.976 0.642 RESID 26 (R): N 123.559 123.559 122.605 0.954 RESID 26 (R): HA 4.279 4.279 4.212 0.067 RESID 26 (R): C 178.076 178.076 178.038 0.038 RESID 26 (R): CA 57.915 57.915 58.798 -0.883 RESID 26 (R): CB 29.910 29.910 29.826 0.083 RESID 26 (R): H 8.789 8.789 8.507 0.282 RESID 27 (I): N 118.726 118.726 119.305 -0.579 RESID 27 (I): HA 3.786 3.786 3.869 -0.083 RESID 27 (I): C 177.639 177.639 178.059 -0.420 RESID 27 (I): CA 63.624 63.624 64.572 -0.948 RESID 27 (I): CB 36.955 36.955 37.048 -0.093 RESID 27 (I): H 7.762 7.762 8.074 -0.312 RESID 28 (E): N 119.843 119.843 118.523 1.320 RESID 28 (E): HA 4.013 4.013 4.066 -0.053 RESID 28 (E): C 179.447 179.447 179.198 0.249 RESID 28 (E): CA 59.583 59.583 59.754 -0.171 RESID 28 (E): CB 29.060 29.060 28.782 0.278 RESID 28 (E): H 7.867 7.867 8.765 -0.898 RESID 29 (E): N 118.447 118.447 119.179 -0.732 RESID 29 (E): HA 4.087 4.087 4.112 -0.025 RESID 29 (E): C 179.310 179.310 178.899 0.411 RESID 29 (E): CA 59.280 59.280 58.613 0.667 RESID 29 (E): CB 29.336 29.336 29.224 0.112 RESID 29 (E): H 7.755 7.755 7.796 -0.041 RESID 30 (L): N 121.135 121.135 121.635 -0.500 RESID 30 (L): HA 4.096 4.096 3.994 0.102 RESID 30 (L): C 178.928 178.928 178.739 0.189 RESID 30 (L): CA 58.105 58.105 58.292 -0.187 RESID 30 (L): CB 41.680 41.680 42.146 -0.466 RESID 30 (L): H 7.785 7.785 7.624 0.161 RESID 31 (K): N 119.130 119.130 117.733 1.397 RESID 31 (K): HA 3.870 3.870 4.084 -0.214 RESID 31 (K): C 179.104 179.104 178.955 0.149 RESID 31 (K): CA 60.716 60.716 59.443 1.273 RESID 31 (K): CB 32.256 32.256 31.793 0.463 RESID 31 (K): H 8.413 8.413 7.652 0.761 RESID 32 (K): N 119.200 119.200 119.701 -0.501 RESID 32 (K): HA 4.102 4.102 3.987 0.115 RESID 32 (K): C 179.420 179.420 179.074 0.346 RESID 32 (K): CA 59.457 59.457 59.443 0.014 RESID 32 (K): CB 32.266 32.266 32.223 0.043 RESID 32 (K): H 7.826 7.826 7.511 0.315 RESID 33 (K): N 120.322 120.322 119.106 1.216 RESID 33 (K): HA 4.163 4.163 4.038 0.125 RESID 33 (K): C 179.174 179.174 178.994 0.180 RESID 33 (K): CA 58.748 58.748 59.006 -0.258 RESID 33 (K): CB 31.739 31.739 32.297 -0.558 RESID 33 (K): H 8.003 8.003 7.511 0.492 RESID 34 (Y): N 120.223 120.223 118.907 1.316 RESID 34 (Y): HA 4.056 4.056 4.129 -0.073 RESID 34 (Y): C 176.356 176.356 178.485 -2.129 RESID 34 (Y): CA 61.055 61.055 61.787 -0.732 RESID 34 (Y): CB 38.027 38.027 38.370 -0.343 RESID 34 (Y): H 8.614 8.614 7.605 1.009 RESID 35 (E): N 118.813 118.813 118.504 0.309 RESID 35 (E): HA 3.725 3.725 3.935 -0.210 RESID 35 (E): C 179.787 179.787 178.084 1.703 RESID 35 (E): CA 59.439 59.439 59.718 -0.279 RESID 35 (E): CB 29.128 29.128 28.831 0.297 RESID 35 (E): H 8.103 8.103 7.976 0.127 RESID 36 (E): N 119.670 119.670 119.512 0.158 RESID 36 (E): HA 4.014 4.014 4.073 -0.059 RESID 36 (E): C 179.295 179.295 178.915 0.380 RESID 36 (E): CA 59.263 59.263 59.091 0.172 RESID 36 (E): CB 29.569 29.569 29.581 -0.012 RESID 36 (E): H 8.028 8.028 7.675 0.353 RESID 37 (L): N 121.416 121.416 120.127 1.289 RESID 37 (L): HA 4.019 4.019 3.984 0.035 RESID 37 (L): C 178.277 178.277 178.971 -0.694 RESID 37 (L): CA 57.840 57.840 57.805 0.035 RESID 37 (L): CB 41.629 41.629 41.409 0.220 RESID 37 (L): H 8.176 8.176 7.411 0.765 RESID 38 (K): N 118.998 118.998 118.234 0.764 RESID 38 (K): HA 3.660 3.660 3.944 -0.284 RESID 38 (K): C 178.923 178.923 178.936 -0.013 RESID 38 (K): CA 60.400 60.400 59.966 0.434 RESID 38 (K): CB 32.062 32.062 31.997 0.066 RESID 38 (K): H 8.260 8.260 7.623 0.637 RESID 39 (K): N 118.070 118.070 118.202 -0.132 RESID 39 (K): HA 4.080 4.080 4.035 0.045 RESID 39 (K): C 178.687 178.687 178.755 -0.068 RESID 39 (K): CA 58.936 58.936 59.399 -0.463 RESID 39 (K): CB 32.149 32.149 32.156 -0.007 RESID 39 (K): H 7.380 7.380 7.716 -0.336 RESID 40 (K): N 118.894 118.894 119.838 -0.944 RESID 40 (K): HA 4.059 4.059 4.049 0.010 RESID 40 (K): C 179.758 179.758 179.126 0.632 RESID 40 (K): CA 59.062 59.062 59.249 -0.187 RESID 40 (K): CB 32.388 32.388 32.287 0.101 RESID 40 (K): H 7.919 7.919 7.391 0.528 RESID 41 (I): N 118.270 118.270 118.783 -0.513 RESID 41 (I): HA 3.697 3.697 3.767 -0.070 RESID 41 (I): C 178.211 178.211 178.221 -0.010 RESID 41 (I): CA 64.714 64.714 64.774 -0.060 RESID 41 (I): CB 37.839 37.839 37.695 0.144 RESID 41 (I): H 8.199 8.199 7.569 0.630 RESID 42 (E): N 120.117 120.117 118.368 1.749 RESID 42 (E): HA 4.091 4.091 4.062 0.029 RESID 42 (E): C 178.736 178.736 177.451 1.285 RESID 42 (E): CA 58.880 58.880 59.043 -0.163 RESID 42 (E): CB 29.391 29.391 29.665 -0.274 RESID 42 (E): H 7.738 7.738 7.566 0.172 RESID 43 (E): N 117.194 117.194 116.651 0.543 RESID 43 (E): HA 4.299 4.299 4.180 0.119 RESID 43 (E): C 177.658 177.658 176.661 0.997 RESID 43 (E): CA 56.793 56.793 56.730 0.063 RESID 43 (E): CB 29.933 29.933 30.172 -0.238 RESID 43 (E): H 7.698 7.698 7.506 0.192 RESID 44 (L): N 120.812 120.812 120.945 -0.133 RESID 44 (L): HA 4.239 4.239 4.110 0.129 RESID 44 (L): C 178.682 178.682 177.392 1.290 RESID 44 (L): CA 56.496 56.496 55.511 0.985 RESID 44 (L): CB 42.647 42.647 42.266 0.381 RESID 44 (L): H 7.593 7.593 7.201 0.392 RESID 45 (G): N 108.681 108.681 112.963 -4.282 RESID 45 (G): C 174.957 174.957 174.402 0.555 RESID 45 (G): CA 46.086 46.086 45.088 0.998 RESID 45 (G): H 8.234 8.234 8.202 0.032 RESID 46 (G): N 108.057 108.057 109.487 -1.430 RESID 46 (G): C 174.777 174.777 174.632 0.145 RESID 46 (G): CA 45.364 45.364 44.047 1.317 RESID 46 (G): H 8.182 8.182 8.133 0.049 RESID 47 (G): N 108.494 108.494 106.050 2.444 RESID 47 (G): C 174.572 174.572 174.491 0.081 RESID 47 (G): CA 45.155 45.155 44.836 0.319 RESID 47 (G): H 8.087 8.087 8.329 -0.242 RESID 48 (G): N 108.285 108.285 109.868 -1.583 RESID 48 (G): C 174.495 174.495 175.510 -1.015 RESID 48 (G): CA 45.454 45.454 45.289 0.165 RESID 48 (G): H 8.323 8.323 8.448 -0.125 RESID 49 (E): N 121.070 121.070 121.569 -0.499 RESID 49 (E): HA 4.417 4.417 4.341 0.076 RESID 49 (E): C 177.226 177.226 177.709 -0.483 RESID 49 (E): CA 56.571 56.571 57.696 -1.125 RESID 49 (E): CB 29.666 29.666 29.681 -0.015 RESID 49 (E): H 8.483 8.483 8.147 0.336 RESID 50 (V): N 121.794 121.794 117.282 4.512 RESID 50 (V): HA 3.781 3.781 3.740 0.041 RESID 50 (V): C 176.860 176.860 177.773 -0.913 RESID 50 (V): CA 65.080 65.080 65.888 -0.808 RESID 50 (V): CB 32.253 32.253 31.012 1.241 RESID 50 (V): H 8.068 8.068 8.282 -0.214 RESID 51 (K): N 120.593 120.593 119.109 1.484 RESID 51 (K): HA 4.207 4.207 4.392 -0.185 RESID 51 (K): C 178.667 178.667 178.842 -0.175 RESID 51 (K): CA 59.335 59.335 59.183 0.152 RESID 51 (K): CB 32.258 32.258 31.969 0.289 RESID 51 (K): H 8.253 8.253 8.132 0.121 RESID 52 (K): N 117.572 117.572 120.910 -3.338 RESID 52 (K): HA 4.168 4.168 4.016 0.152 RESID 52 (K): C 179.248 179.248 178.719 0.529 RESID 52 (K): CA 59.014 59.014 59.722 -0.708 RESID 52 (K): CB 32.180 32.180 32.277 -0.097 RESID 52 (K): H 7.629 7.629 7.615 0.014 RESID 53 (V): N 119.059 119.059 118.580 0.479 RESID 53 (V): HA 3.792 3.792 3.640 0.152 RESID 53 (V): C 177.987 177.987 177.864 0.123 RESID 53 (V): CA 66.031 66.031 66.629 -0.598 RESID 53 (V): CB 31.371 31.371 31.372 -0.001 RESID 53 (V): H 7.638 7.638 7.532 0.106 RESID 54 (E): N 120.388 120.388 118.629 1.759 RESID 54 (E): HA 3.844 3.844 3.925 -0.081 RESID 54 (E): C 179.624 179.624 178.796 0.828 RESID 54 (E): CA 60.241 60.241 59.775 0.466 RESID 54 (E): CB 29.818 29.818 29.146 0.672 RESID 54 (E): H 8.603 8.603 7.720 0.883 RESID 55 (E): N 118.533 118.533 118.877 -0.344 RESID 55 (E): HA 4.089 4.089 4.052 0.037 RESID 55 (E): C 179.158 179.158 178.783 0.375 RESID 55 (E): CA 59.334 59.334 59.710 -0.376 RESID 55 (E): CB 29.337 29.337 29.384 -0.048 RESID 55 (E): H 7.904 7.904 7.579 0.325 RESID 56 (E): N 120.258 120.258 119.166 1.092 RESID 56 (E): HA 4.100 4.100 4.023 0.077 RESID 56 (E): C 179.867 179.867 179.177 0.690 RESID 56 (E): CA 59.663 59.663 59.190 0.473 RESID 56 (E): CB 30.050 30.050 29.067 0.983 RESID 56 (E): H 7.902 7.902 7.521 0.381 RESID 57 (V): N 121.168 121.168 119.918 1.250 RESID 57 (V): HA 3.568 3.568 3.525 0.043 RESID 57 (V): C 176.994 176.994 177.299 -0.305 RESID 57 (V): CA 66.896 66.896 65.422 1.474 RESID 57 (V): CB 31.527 31.527 31.669 -0.142 RESID 57 (V): H 8.613 8.613 7.509 1.104 RESID 58 (K): N 120.234 120.234 118.236 1.998 RESID 58 (K): HA 4.202 4.202 3.981 0.221 RESID 58 (K): C 179.131 179.131 178.786 0.345 RESID 58 (K): CA 59.587 59.587 58.915 0.672 RESID 58 (K): CB 32.291 32.291 31.888 0.403 RESID 58 (K): H 7.810 7.810 7.522 0.288 RESID 59 (K): N 118.301 118.301 118.831 -0.530 RESID 59 (K): HA 4.093 4.093 4.020 0.073 RESID 59 (K): C 179.281 179.281 178.485 0.796 RESID 59 (K): CA 59.428 59.428 59.108 0.320 RESID 59 (K): CB 32.379 32.379 32.080 0.300 RESID 59 (K): H 7.876 7.876 7.420 0.456 RESID 60 (L): N 121.224 121.224 120.179 1.045 RESID 60 (L): HA 4.234 4.234 4.004 0.230 RESID 60 (L): C 178.636 178.636 178.715 -0.079 RESID 60 (L): CA 58.157 58.157 57.733 0.424 RESID 60 (L): CB 41.634 41.634 41.290 0.344 RESID 60 (L): H 7.893 7.893 7.671 0.222 RESID 61 (E): N 118.660 118.660 118.290 0.370 RESID 61 (E): HA 3.799 3.799 4.058 -0.259 RESID 61 (E): C 179.094 179.094 178.706 0.388 RESID 61 (E): CA 60.272 60.272 59.079 1.193 RESID 61 (E): CB 30.003 30.003 28.508 1.495 RESID 61 (E): H 8.644 8.644 7.818 0.826 RESID 62 (E): N 117.555 117.555 118.787 -1.232 RESID 62 (E): HA 3.996 3.996 4.008 -0.012 RESID 62 (E): C 178.940 178.940 178.951 -0.011 RESID 62 (E): CA 59.168 59.168 59.424 -0.256 RESID 62 (E): CB 29.547 29.547 29.343 0.204 RESID 62 (E): H 7.995 7.995 7.660 0.335 RESID 63 (E): N 119.097 119.097 118.155 0.942 RESID 63 (E): HA 4.029 4.029 4.174 -0.145 RESID 63 (E): C 179.890 179.890 178.867 1.023 RESID 63 (E): CA 59.341 59.341 58.381 0.960 RESID 63 (E): CB 29.667 29.667 29.023 0.645 RESID 63 (E): H 7.983 7.983 7.638 0.345 RESID 64 (I): N 118.247 118.247 118.526 -0.279 RESID 64 (I): HA 3.720 3.720 3.793 -0.073 RESID 64 (I): C 177.858 177.858 177.692 0.166 RESID 64 (I): CA 64.496 64.496 64.332 0.164 RESID 64 (I): CB 37.981 37.981 37.571 0.410 RESID 64 (I): H 8.261 8.261 7.313 0.948 RESID 65 (K): N 118.693 118.693 118.391 0.302 RESID 65 (K): HA 4.098 4.098 4.183 -0.085 RESID 65 (K): C 177.244 177.244 177.569 -0.325 RESID 65 (K): CA 58.653 58.653 58.256 0.397 RESID 65 (K): CB 32.705 32.705 32.140 0.565 RESID 65 (K): H 7.661 7.661 7.646 0.015 RESID 66 (K): N 116.933 116.933 117.482 -0.549 RESID 66 (K): HA 4.338 4.338 4.153 0.185 RESID 66 (K): C 176.011 176.011 176.998 -0.987 RESID 66 (K): CA 56.459 56.459 58.066 -1.607 RESID 66 (K): CB 33.131 33.131 32.645 0.486 RESID 66 (K): H 7.261 7.261 7.680 -0.419 N HA C CA CB H RESID 3 (R): 3.514 0.135 0.394 -0.633 0.882 0.529 RESID 4 (V): -1.777 -0.128 -0.740 0.038 0.713 0.198 RESID 5 (K): 1.220 0.111 0.229 -0.092 0.248 -0.444 RESID 6 (A): -1.126 0.170 1.575 -0.110 -0.113 0.263 RESID 7 (L): 1.289 0.118 -0.192 -0.106 0.921 -0.010 RESID 8 (E): 1.502 -0.203 0.862 0.690 0.709 0.583 RESID 9 (E): -1.031 -0.031 0.761 0.017 -0.023 0.463 RESID 10 (K): 2.269 0.028 0.185 0.126 0.221 0.370 RESID 11 (V): -0.961 -0.108 0.599 1.737 0.537 0.759 RESID 12 (K): 3.167 0.234 0.682 0.017 -0.045 0.702 RESID 13 (A): -1.265 -0.054 0.541 -0.094 -0.400 0.397 RESID 14 (L): -0.183 0.155 -0.281 -0.559 0.890 0.391 RESID 15 (E): 1.755 -0.014 -0.457 1.014 0.782 0.537 RESID 16 (E): -1.435 -0.032 0.352 0.267 -0.026 0.216 RESID 17 (K): -0.350 0.027 0.638 -0.358 0.494 0.170 RESID 18 (V): -0.945 -0.268 -0.119 0.774 0.373 0.606 RESID 19 (K): -0.764 -0.115 -0.471 0.059 0.877 0.433 RESID 20 (A): -0.956 0.025 -0.051 -0.254 0.487 -0.178 RESID 21 (L): 1.112 0.195 0.449 -0.443 0.751 -0.185 RESID 22 (G): 2.046 ----- -0.212 0.514 ----- 0.723 RESID 23 (G): 0.192 ----- 0.491 -0.055 ----- 0.330 RESID 24 (G): -1.131 ----- 0.277 -0.262 ----- 0.179 RESID 25 (G): -1.248 ----- 0.984 1.760 ----- 0.642 RESID 26 (R): 0.954 0.067 0.038 -0.883 0.083 0.282 RESID 27 (I): -0.579 -0.083 -0.420 -0.948 -0.093 -0.312 RESID 28 (E): 1.320 -0.053 0.249 -0.171 0.278 -0.898 RESID 29 (E): -0.732 -0.025 0.411 0.667 0.112 -0.041 RESID 30 (L): -0.500 0.102 0.189 -0.187 -0.466 0.161 RESID 31 (K): 1.397 -0.214 0.149 1.273 0.463 0.761 RESID 32 (K): -0.501 0.115 0.346 0.014 0.043 0.315 RESID 33 (K): 1.216 0.125 0.180 -0.258 -0.558 0.492 RESID 34 (Y): 1.316 -0.073 -2.129 -0.732 -0.343 1.009 RESID 35 (E): 0.309 -0.210 1.703 -0.279 0.297 0.127 RESID 36 (E): 0.158 -0.059 0.380 0.172 -0.012 0.353 RESID 37 (L): 1.289 0.035 -0.694 0.035 0.220 0.765 RESID 38 (K): 0.764 -0.284 -0.013 0.434 0.066 0.637 RESID 39 (K): -0.132 0.045 -0.068 -0.463 -0.007 -0.336 RESID 40 (K): -0.944 0.010 0.632 -0.187 0.101 0.528 RESID 41 (I): -0.513 -0.070 -0.010 -0.060 0.144 0.630 RESID 42 (E): 1.749 0.029 1.285 -0.163 -0.274 0.172 RESID 43 (E): 0.543 0.119 0.997 0.063 -0.238 0.192 RESID 44 (L): -0.133 0.129 1.290 0.985 0.381 0.392 RESID 45 (G): -4.282 ----- 0.555 0.998 ----- 0.032 RESID 46 (G): -1.430 ----- 0.145 1.317 ----- 0.049 RESID 47 (G): 2.444 ----- 0.081 0.319 ----- -0.242 RESID 48 (G): -1.583 ----- -1.015 0.165 ----- -0.125 RESID 49 (E): -0.499 0.076 -0.483 -1.125 -0.015 0.336 RESID 50 (V): 4.512 0.041 -0.913 -0.808 1.241 -0.214 RESID 51 (K): 1.484 -0.185 -0.175 0.152 0.289 0.121 RESID 52 (K): -3.338 0.152 0.529 -0.708 -0.097 0.014 RESID 53 (V): 0.479 0.152 0.123 -0.598 -0.001 0.106 RESID 54 (E): 1.759 -0.081 0.828 0.466 0.672 0.883 RESID 55 (E): -0.344 0.037 0.375 -0.376 -0.048 0.325 RESID 56 (E): 1.092 0.077 0.690 0.473 0.983 0.381 RESID 57 (V): 1.250 0.043 -0.305 1.474 -0.142 1.104 RESID 58 (K): 1.998 0.221 0.345 0.672 0.403 0.288 RESID 59 (K): -0.530 0.073 0.796 0.320 0.300 0.456 RESID 60 (L): 1.045 0.230 -0.079 0.424 0.344 0.222 RESID 61 (E): 0.370 -0.259 0.388 1.193 1.495 0.826 RESID 62 (E): -1.232 -0.012 -0.011 -0.256 0.204 0.335 RESID 63 (E): 0.942 -0.145 1.023 0.960 0.645 0.345 RESID 64 (I): -0.279 -0.073 0.166 0.164 0.410 0.948 RESID 65 (K): 0.302 -0.085 -0.325 0.397 0.565 0.015 RESID 66 (K): -0.549 0.185 -0.987 -1.607 0.486 -0.419 DATA CS_STAT_INFO N RMS: 1.533 ppm Count: 64 Average Difference: -0.242 +/- 1.526 ppm DATA CS_STAT_INFO HA RMS: 0.158 ppm Count: 73 Average Difference: -0.042 +/- 0.153 ppm DATA CS_STAT_INFO C RMS: 0.672 ppm Count: 64 Average Difference: -0.199 +/- 0.647 ppm DATA CS_STAT_INFO CA RMS: 0.730 ppm Count: 65 Average Difference: -0.081 +/- 0.732 ppm DATA CS_STAT_INFO CB RMS: 0.515 ppm Count: 56 Average Difference: -0.289 +/- 0.430 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 64 Average Difference: -0.292 +/- 0.382 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.560 4.560 4.628 -0.068 RESID 2 (S): CA 58.366 58.366 59.888 -1.522 RESID 3 (R): N 125.213 125.213 120.021 5.192 RESID 3 (R): HA 4.266 4.266 4.407 -0.141 RESID 3 (R): C 178.381 178.381 177.496 0.885 RESID 3 (R): CA 58.396 58.396 57.726 0.670 RESID 3 (R): CB 30.655 30.655 29.884 0.772 RESID 3 (R): H 8.874 8.874 8.361 0.513 RESID 4 (V): N 119.320 119.320 120.003 -0.683 RESID 4 (V): HA 3.798 3.798 3.871 -0.073 RESID 4 (V): C 177.004 177.004 177.568 -0.564 RESID 4 (V): CA 65.515 65.515 65.475 0.040 RESID 4 (V): CB 31.803 31.803 30.976 0.827 RESID 4 (V): H 8.112 8.112 8.250 -0.138 RESID 5 (K): N 122.279 122.279 120.574 1.705 RESID 5 (K): HA 4.162 4.162 4.019 0.143 RESID 5 (K): C 178.547 178.547 177.942 0.605 RESID 5 (K): CA 58.758 58.758 58.913 -0.155 RESID 5 (K): CB 32.010 32.010 31.617 0.393 RESID 5 (K): H 7.847 7.847 8.159 -0.312 RESID 6 (A): N 120.295 120.295 120.857 -0.562 RESID 6 (A): HA 4.211 4.211 4.057 0.154 RESID 6 (A): C 180.834 180.834 179.307 1.527 RESID 6 (A): CA 54.903 54.903 55.040 -0.137 RESID 6 (A): CB 18.132 18.132 17.836 0.296 RESID 6 (A): H 7.975 7.975 8.038 -0.063 RESID 7 (L): N 119.570 119.570 118.630 0.940 RESID 7 (L): HA 4.172 4.172 4.070 0.102 RESID 7 (L): C 178.431 178.431 178.726 -0.295 RESID 7 (L): CA 57.679 57.679 57.945 -0.266 RESID 7 (L): CB 42.035 42.035 41.124 0.911 RESID 7 (L): H 7.650 7.650 7.545 0.105 RESID 8 (E): N 119.934 119.934 118.372 1.562 RESID 8 (E): HA 3.859 3.859 4.055 -0.196 RESID 8 (E): C 179.534 179.534 178.629 0.905 RESID 8 (E): CA 60.037 60.037 59.363 0.674 RESID 8 (E): CB 29.467 29.467 28.756 0.711 RESID 8 (E): H 8.411 8.411 7.848 0.563 RESID 9 (E): N 118.234 118.234 119.047 -0.813 RESID 9 (E): HA 4.060 4.060 4.087 -0.027 RESID 9 (E): C 179.596 179.596 178.896 0.700 RESID 9 (E): CA 59.330 59.330 59.321 0.009 RESID 9 (E): CB 29.418 29.418 29.382 0.036 RESID 9 (E): H 8.206 8.206 7.714 0.492 RESID 10 (K): N 121.042 121.042 118.931 2.111 RESID 10 (K): HA 4.183 4.183 4.160 0.023 RESID 10 (K): C 179.380 179.380 179.147 0.233 RESID 10 (K): CA 59.325 59.325 59.130 0.195 RESID 10 (K): CB 32.409 32.409 32.139 0.270 RESID 10 (K): H 7.931 7.931 7.559 0.372 RESID 11 (V): N 118.662 118.662 119.991 -1.329 RESID 11 (V): HA 3.814 3.814 3.823 -0.009 RESID 11 (V): C 178.845 178.845 178.049 0.796 RESID 11 (V): CA 66.988 66.988 66.202 0.786 RESID 11 (V): CB 31.654 31.654 31.646 0.008 RESID 11 (V): H 8.371 8.371 7.579 0.792 RESID 12 (K): N 123.188 123.188 119.752 3.436 RESID 12 (K): HA 4.226 4.226 3.959 0.267 RESID 12 (K): C 179.098 179.098 178.369 0.729 RESID 12 (K): CA 59.483 59.483 59.362 0.121 RESID 12 (K): CB 32.206 32.206 32.338 -0.132 RESID 12 (K): H 8.276 8.276 7.531 0.745 RESID 13 (A): N 121.169 121.169 121.597 -0.428 RESID 13 (A): HA 4.258 4.258 4.064 0.194 RESID 13 (A): C 180.169 180.169 179.696 0.473 RESID 13 (A): CA 54.636 54.636 54.810 -0.174 RESID 13 (A): CB 18.107 18.107 18.188 -0.081 RESID 13 (A): H 7.829 7.829 7.483 0.346 RESID 14 (L): N 118.104 118.104 118.480 -0.376 RESID 14 (L): HA 4.156 4.156 3.926 0.230 RESID 14 (L): C 177.614 177.614 178.163 -0.549 RESID 14 (L): CA 56.605 56.605 57.105 -0.500 RESID 14 (L): CB 42.795 42.795 41.975 0.820 RESID 14 (L): H 7.781 7.781 7.387 0.394 RESID 15 (E): N 120.632 120.632 119.035 1.597 RESID 15 (E): HA 3.367 3.367 3.388 -0.021 RESID 15 (E): C 178.243 178.243 178.592 -0.349 RESID 15 (E): CA 60.586 60.586 59.542 1.044 RESID 15 (E): CB 29.829 29.829 29.009 0.820 RESID 15 (E): H 7.873 7.873 7.292 0.581 RESID 16 (E): N 115.775 115.775 117.172 -1.397 RESID 16 (E): HA 3.959 3.959 3.969 -0.010 RESID 16 (E): C 179.006 179.006 178.777 0.229 RESID 16 (E): CA 59.092 59.092 58.937 0.155 RESID 16 (E): CB 29.353 29.353 29.374 -0.021 RESID 16 (E): H 7.926 7.926 7.711 0.215 RESID 17 (K): N 118.801 118.801 118.527 0.274 RESID 17 (K): HA 4.094 4.094 4.090 0.004 RESID 17 (K): C 178.853 178.853 178.395 0.458 RESID 17 (K): CA 58.471 58.471 59.121 -0.650 RESID 17 (K): CB 32.362 32.362 31.911 0.451 RESID 17 (K): H 7.518 7.518 7.588 -0.070 RESID 18 (V): N 118.034 118.034 118.961 -0.927 RESID 18 (V): HA 3.512 3.512 3.750 -0.238 RESID 18 (V): C 178.362 178.362 178.518 -0.156 RESID 18 (V): CA 66.019 66.019 65.806 0.213 RESID 18 (V): CB 31.649 31.649 31.278 0.371 RESID 18 (V): H 8.048 8.048 7.200 0.848 RESID 19 (K): N 118.427 118.427 119.960 -1.533 RESID 19 (K): HA 4.010 4.010 4.098 -0.088 RESID 19 (K): C 177.706 177.706 178.721 -1.015 RESID 19 (K): CA 58.985 58.985 59.030 -0.045 RESID 19 (K): CB 32.424 32.424 31.667 0.757 RESID 19 (K): H 8.008 8.008 7.615 0.393 RESID 20 (A): N 119.177 119.177 120.119 -0.942 RESID 20 (A): HA 4.316 4.316 4.206 0.110 RESID 20 (A): C 178.269 178.269 178.248 0.021 RESID 20 (A): CA 52.631 52.631 53.386 -0.755 RESID 20 (A): CB 19.133 19.133 18.318 0.815 RESID 20 (A): H 7.259 7.259 7.413 -0.154 RESID 21 (L): N 118.596 118.596 117.159 1.437 RESID 21 (L): HA 4.261 4.261 4.062 0.199 RESID 21 (L): C 177.732 177.732 177.313 0.419 RESID 21 (L): CA 55.657 55.657 55.915 -0.258 RESID 21 (L): CB 43.133 43.133 42.432 0.701 RESID 21 (L): H 7.373 7.373 7.488 -0.115 RESID 22 (G): N 107.926 107.926 105.772 2.154 RESID 22 (G): C 173.362 173.362 173.356 0.006 RESID 22 (G): CA 45.197 45.197 44.866 0.331 RESID 22 (G): H 8.144 8.144 7.503 0.641 RESID 23 (G): N 108.242 108.242 107.956 0.286 RESID 23 (G): C 174.110 174.110 172.952 1.158 RESID 23 (G): CA 44.684 44.684 44.930 -0.246 RESID 23 (G): H 8.157 8.157 7.839 0.318 RESID 24 (G): N 106.969 106.969 110.362 -3.393 RESID 24 (G): C 175.172 175.172 174.139 1.033 RESID 24 (G): CA 44.439 44.439 44.953 -0.514 RESID 24 (G): H 8.466 8.466 7.947 0.519 RESID 25 (G): N 108.946 108.946 113.204 -4.258 RESID 25 (G): C 176.321 176.321 174.510 1.811 RESID 25 (G): CA 47.099 47.099 45.497 1.602 RESID 25 (G): H 8.618 8.618 8.306 0.312 RESID 26 (R): N 123.559 123.559 124.468 -0.909 RESID 26 (R): HA 4.279 4.279 4.338 -0.059 RESID 26 (R): C 178.076 178.076 177.997 0.079 RESID 26 (R): CA 57.915 57.915 57.438 0.478 RESID 26 (R): CB 29.910 29.910 30.664 -0.754 RESID 26 (R): H 8.789 8.789 8.437 0.352 RESID 27 (I): N 118.726 118.726 119.795 -1.069 RESID 27 (I): HA 3.786 3.786 3.685 0.101 RESID 27 (I): C 177.639 177.639 177.157 0.482 RESID 27 (I): CA 63.624 63.624 65.369 -1.745 RESID 27 (I): CB 36.955 36.955 37.497 -0.542 RESID 27 (I): H 7.762 7.762 8.022 -0.260 RESID 28 (E): N 119.843 119.843 119.105 0.738 RESID 28 (E): HA 4.013 4.013 3.997 0.016 RESID 28 (E): C 179.447 179.447 178.823 0.624 RESID 28 (E): CA 59.583 59.583 59.413 0.171 RESID 28 (E): CB 29.060 29.060 28.721 0.339 RESID 28 (E): H 7.867 7.867 8.747 -0.880 RESID 29 (E): N 118.447 118.447 119.872 -1.425 RESID 29 (E): HA 4.087 4.087 4.026 0.061 RESID 29 (E): C 179.310 179.310 179.118 0.192 RESID 29 (E): CA 59.280 59.280 58.562 0.718 RESID 29 (E): CB 29.336 29.336 29.415 -0.079 RESID 29 (E): H 7.755 7.755 7.641 0.114 RESID 30 (L): N 121.135 121.135 119.894 1.241 RESID 30 (L): HA 4.096 4.096 4.013 0.083 RESID 30 (L): C 178.928 178.928 178.456 0.472 RESID 30 (L): CA 58.105 58.105 58.257 -0.152 RESID 30 (L): CB 41.680 41.680 42.086 -0.406 RESID 30 (L): H 7.785 7.785 7.611 0.174 RESID 31 (K): N 119.130 119.130 117.819 1.311 RESID 31 (K): HA 3.870 3.870 4.099 -0.229 RESID 31 (K): C 179.104 179.104 178.998 0.106 RESID 31 (K): CA 60.716 60.716 59.354 1.362 RESID 31 (K): CB 32.256 32.256 31.843 0.413 RESID 31 (K): H 8.413 8.413 7.588 0.825 RESID 32 (K): N 119.200 119.200 119.419 -0.219 RESID 32 (K): HA 4.102 4.102 4.009 0.093 RESID 32 (K): C 179.420 179.420 179.148 0.272 RESID 32 (K): CA 59.457 59.457 59.341 0.116 RESID 32 (K): CB 32.266 32.266 32.162 0.104 RESID 32 (K): H 7.826 7.826 7.546 0.280 RESID 33 (K): N 120.322 120.322 119.257 1.065 RESID 33 (K): HA 4.163 4.163 4.092 0.071 RESID 33 (K): C 179.174 179.174 178.745 0.429 RESID 33 (K): CA 58.748 58.748 58.089 0.659 RESID 33 (K): CB 31.739 31.739 31.892 -0.153 RESID 33 (K): H 8.003 8.003 7.510 0.493 RESID 34 (Y): N 120.223 120.223 119.434 0.789 RESID 34 (Y): HA 4.056 4.056 4.114 -0.058 RESID 34 (Y): C 176.356 176.356 178.050 -1.694 RESID 34 (Y): CA 61.055 61.055 61.844 -0.789 RESID 34 (Y): CB 38.027 38.027 38.366 -0.339 RESID 34 (Y): H 8.614 8.614 7.585 1.029 RESID 35 (E): N 118.813 118.813 117.315 1.498 RESID 35 (E): HA 3.725 3.725 3.967 -0.242 RESID 35 (E): C 179.787 179.787 178.951 0.836 RESID 35 (E): CA 59.439 59.439 59.978 -0.539 RESID 35 (E): CB 29.128 29.128 29.085 0.043 RESID 35 (E): H 8.103 8.103 7.825 0.278 RESID 36 (E): N 119.670 119.670 119.493 0.177 RESID 36 (E): HA 4.014 4.014 4.085 -0.071 RESID 36 (E): C 179.295 179.295 179.010 0.285 RESID 36 (E): CA 59.263 59.263 59.187 0.076 RESID 36 (E): CB 29.569 29.569 29.562 0.007 RESID 36 (E): H 8.028 8.028 7.663 0.365 RESID 37 (L): N 121.416 121.416 119.824 1.592 RESID 37 (L): HA 4.019 4.019 4.018 0.001 RESID 37 (L): C 178.277 178.277 179.090 -0.813 RESID 37 (L): CA 57.840 57.840 57.979 -0.139 RESID 37 (L): CB 41.629 41.629 41.406 0.223 RESID 37 (L): H 8.176 8.176 7.402 0.774 RESID 38 (K): N 118.998 118.998 118.219 0.779 RESID 38 (K): HA 3.660 3.660 3.952 -0.292 RESID 38 (K): C 178.923 178.923 178.914 0.009 RESID 38 (K): CA 60.400 60.400 60.009 0.391 RESID 38 (K): CB 32.062 32.062 32.049 0.013 RESID 38 (K): H 8.260 8.260 7.609 0.651 RESID 39 (K): N 118.070 118.070 117.543 0.527 RESID 39 (K): HA 4.080 4.080 4.046 0.034 RESID 39 (K): C 178.687 178.687 178.864 -0.177 RESID 39 (K): CA 58.936 58.936 59.669 -0.733 RESID 39 (K): CB 32.149 32.149 32.164 -0.015 RESID 39 (K): H 7.380 7.380 7.759 -0.379 RESID 40 (K): N 118.894 118.894 119.854 -0.960 RESID 40 (K): HA 4.059 4.059 4.070 -0.011 RESID 40 (K): C 179.758 179.758 179.079 0.679 RESID 40 (K): CA 59.062 59.062 59.432 -0.370 RESID 40 (K): CB 32.388 32.388 32.197 0.192 RESID 40 (K): H 7.919 7.919 7.441 0.478 RESID 41 (I): N 118.270 118.270 118.504 -0.234 RESID 41 (I): HA 3.697 3.697 3.754 -0.057 RESID 41 (I): C 178.211 178.211 176.939 1.272 RESID 41 (I): CA 64.714 64.714 64.691 0.023 RESID 41 (I): CB 37.839 37.839 37.795 0.044 RESID 41 (I): H 8.199 8.199 7.461 0.738 RESID 42 (E): N 120.117 120.117 117.500 2.617 RESID 42 (E): HA 4.091 4.091 4.022 0.069 RESID 42 (E): C 178.736 178.736 177.747 0.989 RESID 42 (E): CA 58.880 58.880 58.709 0.171 RESID 42 (E): CB 29.391 29.391 29.867 -0.476 RESID 42 (E): H 7.738 7.738 7.472 0.266 RESID 43 (E): N 117.194 117.194 116.680 0.514 RESID 43 (E): HA 4.299 4.299 4.163 0.136 RESID 43 (E): C 177.658 177.658 177.363 0.295 RESID 43 (E): CA 56.793 56.793 57.273 -0.480 RESID 43 (E): CB 29.933 29.933 30.339 -0.406 RESID 43 (E): H 7.698 7.698 7.491 0.207 RESID 44 (L): N 120.812 120.812 120.609 0.203 RESID 44 (L): HA 4.239 4.239 4.201 0.038 RESID 44 (L): C 178.682 178.682 177.087 1.595 RESID 44 (L): CA 56.496 56.496 55.399 1.097 RESID 44 (L): CB 42.647 42.647 42.587 0.060 RESID 44 (L): H 7.593 7.593 7.294 0.299 RESID 45 (G): N 108.681 108.681 108.995 -0.314 RESID 45 (G): C 174.957 174.957 173.618 1.339 RESID 45 (G): CA 46.086 46.086 44.628 1.458 RESID 45 (G): H 8.234 8.234 8.763 -0.529 RESID 46 (G): N 108.057 108.057 107.366 0.691 RESID 46 (G): C 174.777 174.777 173.432 1.345 RESID 46 (G): CA 45.364 45.364 44.656 0.708 RESID 46 (G): H 8.182 8.182 7.752 0.430 RESID 47 (G): N 108.494 108.494 106.673 1.821 RESID 47 (G): C 174.572 174.572 174.801 -0.229 RESID 47 (G): CA 45.155 45.155 44.752 0.403 RESID 47 (G): H 8.087 8.087 8.232 -0.145 RESID 48 (G): N 108.285 108.285 108.125 0.160 RESID 48 (G): C 174.495 174.495 174.019 0.476 RESID 48 (G): CA 45.454 45.454 45.182 0.272 RESID 48 (G): H 8.323 8.323 8.485 -0.162 RESID 49 (E): N 121.070 121.070 120.895 0.175 RESID 49 (E): HA 4.417 4.417 4.438 -0.021 RESID 49 (E): C 177.226 177.226 177.985 -0.759 RESID 49 (E): CA 56.571 56.571 56.097 0.474 RESID 49 (E): CB 29.666 29.666 30.004 -0.338 RESID 49 (E): H 8.483 8.483 8.224 0.259 RESID 50 (V): N 121.794 121.794 119.018 2.776 RESID 50 (V): HA 3.781 3.781 3.672 0.109 RESID 50 (V): C 176.860 176.860 177.419 -0.559 RESID 50 (V): CA 65.080 65.080 65.695 -0.615 RESID 50 (V): CB 32.253 32.253 31.164 1.089 RESID 50 (V): H 8.068 8.068 8.069 -0.001 RESID 51 (K): N 120.593 120.593 120.275 0.318 RESID 51 (K): HA 4.207 4.207 4.290 -0.083 RESID 51 (K): C 178.667 178.667 178.708 -0.041 RESID 51 (K): CA 59.335 59.335 59.037 0.298 RESID 51 (K): CB 32.258 32.258 31.494 0.764 RESID 51 (K): H 8.253 8.253 8.522 -0.269 RESID 52 (K): N 117.572 117.572 119.111 -1.539 RESID 52 (K): HA 4.168 4.168 4.061 0.107 RESID 52 (K): C 179.248 179.248 178.589 0.659 RESID 52 (K): CA 59.014 59.014 59.101 -0.087 RESID 52 (K): CB 32.180 32.180 31.826 0.354 RESID 52 (K): H 7.629 7.629 7.868 -0.239 RESID 53 (V): N 119.059 119.059 120.426 -1.367 RESID 53 (V): HA 3.792 3.792 3.810 -0.018 RESID 53 (V): C 177.987 177.987 177.835 0.152 RESID 53 (V): CA 66.031 66.031 66.753 -0.722 RESID 53 (V): CB 31.371 31.371 31.770 -0.399 RESID 53 (V): H 7.638 7.638 7.590 0.048 RESID 54 (E): N 120.388 120.388 119.164 1.224 RESID 54 (E): HA 3.844 3.844 3.944 -0.100 RESID 54 (E): C 179.624 179.624 178.991 0.633 RESID 54 (E): CA 60.241 60.241 59.773 0.468 RESID 54 (E): CB 29.818 29.818 29.231 0.587 RESID 54 (E): H 8.603 8.603 7.667 0.936 RESID 55 (E): N 118.533 118.533 118.542 -0.009 RESID 55 (E): HA 4.089 4.089 4.047 0.042 RESID 55 (E): C 179.158 179.158 178.878 0.280 RESID 55 (E): CA 59.334 59.334 59.339 -0.005 RESID 55 (E): CB 29.337 29.337 29.509 -0.172 RESID 55 (E): H 7.904 7.904 7.667 0.237 RESID 56 (E): N 120.258 120.258 119.076 1.182 RESID 56 (E): HA 4.100 4.100 4.010 0.090 RESID 56 (E): C 179.867 179.867 179.057 0.810 RESID 56 (E): CA 59.663 59.663 58.786 0.877 RESID 56 (E): CB 30.050 30.050 29.145 0.905 RESID 56 (E): H 7.902 7.902 7.617 0.285 RESID 57 (V): N 121.168 121.168 120.689 0.479 RESID 57 (V): HA 3.568 3.568 3.512 0.056 RESID 57 (V): C 176.994 176.994 177.235 -0.241 RESID 57 (V): CA 66.896 66.896 65.960 0.937 RESID 57 (V): CB 31.527 31.527 31.794 -0.267 RESID 57 (V): H 8.613 8.613 7.478 1.135 RESID 58 (K): N 120.234 120.234 118.167 2.067 RESID 58 (K): HA 4.202 4.202 4.000 0.202 RESID 58 (K): C 179.131 179.131 178.886 0.245 RESID 58 (K): CA 59.587 59.587 59.102 0.485 RESID 58 (K): CB 32.291 32.291 31.937 0.354 RESID 58 (K): H 7.810 7.810 7.561 0.249 RESID 59 (K): N 118.301 118.301 118.815 -0.514 RESID 59 (K): HA 4.093 4.093 4.026 0.067 RESID 59 (K): C 179.281 179.281 178.435 0.846 RESID 59 (K): CA 59.428 59.428 59.138 0.290 RESID 59 (K): CB 32.379 32.379 32.083 0.296 RESID 59 (K): H 7.876 7.876 7.369 0.507 RESID 60 (L): N 121.224 121.224 120.352 0.872 RESID 60 (L): HA 4.234 4.234 4.004 0.230 RESID 60 (L): C 178.636 178.636 178.650 -0.014 RESID 60 (L): CA 58.157 58.157 57.801 0.356 RESID 60 (L): CB 41.634 41.634 41.315 0.319 RESID 60 (L): H 7.893 7.893 7.624 0.269 RESID 61 (E): N 118.660 118.660 117.971 0.689 RESID 61 (E): HA 3.799 3.799 4.065 -0.266 RESID 61 (E): C 179.094 179.094 178.760 0.334 RESID 61 (E): CA 60.272 60.272 59.135 1.137 RESID 61 (E): CB 30.003 30.003 28.764 1.239 RESID 61 (E): H 8.644 8.644 7.810 0.834 RESID 62 (E): N 117.555 117.555 119.509 -1.954 RESID 62 (E): HA 3.996 3.996 4.016 -0.020 RESID 62 (E): C 178.940 178.940 179.131 -0.191 RESID 62 (E): CA 59.168 59.168 59.249 -0.081 RESID 62 (E): CB 29.547 29.547 29.156 0.391 RESID 62 (E): H 7.995 7.995 7.574 0.421 RESID 63 (E): N 119.097 119.097 118.195 0.902 RESID 63 (E): HA 4.029 4.029 4.143 -0.114 RESID 63 (E): C 179.890 179.890 179.018 0.872 RESID 63 (E): CA 59.341 59.341 58.532 0.809 RESID 63 (E): CB 29.667 29.667 29.000 0.667 RESID 63 (E): H 7.983 7.983 7.730 0.253 RESID 64 (I): N 118.247 118.247 118.294 -0.047 RESID 64 (I): HA 3.720 3.720 3.830 -0.110 RESID 64 (I): C 177.858 177.858 177.896 -0.038 RESID 64 (I): CA 64.496 64.496 64.230 0.266 RESID 64 (I): CB 37.981 37.981 37.473 0.508 RESID 64 (I): H 8.261 8.261 7.312 0.949 RESID 65 (K): N 118.693 118.693 118.219 0.474 RESID 65 (K): HA 4.098 4.098 4.120 -0.022 RESID 65 (K): C 177.244 177.244 177.588 -0.344 RESID 65 (K): CA 58.653 58.653 58.519 0.134 RESID 65 (K): CB 32.705 32.705 32.336 0.369 RESID 65 (K): H 7.661 7.661 7.516 0.145 RESID 66 (K): N 116.933 116.933 118.412 -1.479 RESID 66 (K): HA 4.338 4.338 4.153 0.185 RESID 66 (K): C 176.011 176.011 176.935 -0.924 RESID 66 (K): CA 56.459 56.459 57.733 -1.274 RESID 66 (K): CB 33.131 33.131 32.705 0.426 RESID 66 (K): H 7.261 7.261 7.792 -0.531 N HA C CA CB H RESID 3 (R): 5.192 -0.141 0.885 0.670 0.772 0.513 RESID 4 (V): -0.683 -0.073 -0.564 0.040 0.827 -0.138 RESID 5 (K): 1.705 0.143 0.605 -0.155 0.393 -0.312 RESID 6 (A): -0.562 0.154 1.527 -0.137 0.296 -0.063 RESID 7 (L): 0.940 0.102 -0.295 -0.266 0.911 0.105 RESID 8 (E): 1.562 -0.196 0.905 0.674 0.711 0.563 RESID 9 (E): -0.813 -0.027 0.700 0.009 0.036 0.492 RESID 10 (K): 2.111 0.023 0.233 0.195 0.270 0.372 RESID 11 (V): -1.329 -0.009 0.796 0.786 0.008 0.792 RESID 12 (K): 3.436 0.267 0.729 0.121 -0.132 0.745 RESID 13 (A): -0.428 0.194 0.473 -0.174 -0.081 0.346 RESID 14 (L): -0.376 0.230 -0.549 -0.500 0.820 0.394 RESID 15 (E): 1.597 -0.021 -0.349 1.044 0.820 0.581 RESID 16 (E): -1.397 -0.010 0.229 0.155 -0.021 0.215 RESID 17 (K): 0.274 0.004 0.458 -0.650 0.451 -0.070 RESID 18 (V): -0.927 -0.238 -0.156 0.213 0.371 0.848 RESID 19 (K): -1.533 -0.088 -1.015 -0.045 0.757 0.393 RESID 20 (A): -0.942 0.110 0.021 -0.755 0.815 -0.154 RESID 21 (L): 1.437 0.199 0.419 -0.258 0.701 -0.115 RESID 22 (G): 2.154 ----- 0.006 0.331 ----- 0.641 RESID 23 (G): 0.286 ----- 1.158 -0.246 ----- 0.318 RESID 24 (G): -3.393 ----- 1.033 -0.514 ----- 0.519 RESID 25 (G): -4.258 ----- 1.811 1.602 ----- 0.312 RESID 26 (R): -0.909 -0.059 0.079 0.478 -0.754 0.352 RESID 27 (I): -1.069 0.101 0.482 -1.745 -0.542 -0.260 RESID 28 (E): 0.738 0.016 0.624 0.171 0.339 -0.880 RESID 29 (E): -1.425 0.061 0.192 0.718 -0.079 0.114 RESID 30 (L): 1.241 0.083 0.472 -0.152 -0.406 0.174 RESID 31 (K): 1.311 -0.229 0.106 1.362 0.413 0.825 RESID 32 (K): -0.219 0.093 0.272 0.116 0.104 0.280 RESID 33 (K): 1.065 0.071 0.429 0.659 -0.153 0.493 RESID 34 (Y): 0.789 -0.058 -1.694 -0.789 -0.339 1.029 RESID 35 (E): 1.498 -0.242 0.836 -0.539 0.043 0.278 RESID 36 (E): 0.177 -0.071 0.285 0.076 0.007 0.365 RESID 37 (L): 1.592 0.001 -0.813 -0.139 0.223 0.774 RESID 38 (K): 0.779 -0.292 0.009 0.391 0.013 0.651 RESID 39 (K): 0.527 0.034 -0.177 -0.733 -0.015 -0.379 RESID 40 (K): -0.960 -0.011 0.679 -0.370 0.192 0.478 RESID 41 (I): -0.234 -0.057 1.272 0.023 0.044 0.738 RESID 42 (E): 2.617 0.069 0.989 0.171 -0.476 0.266 RESID 43 (E): 0.514 0.136 0.295 -0.480 -0.406 0.207 RESID 44 (L): 0.203 0.038 1.595 1.097 0.060 0.299 RESID 45 (G): -0.314 ----- 1.339 1.458 ----- -0.529 RESID 46 (G): 0.691 ----- 1.345 0.708 ----- 0.430 RESID 47 (G): 1.821 ----- -0.229 0.403 ----- -0.145 RESID 48 (G): 0.160 ----- 0.476 0.272 ----- -0.162 RESID 49 (E): 0.175 -0.021 -0.759 0.474 -0.338 0.259 RESID 50 (V): 2.776 0.109 -0.559 -0.615 1.089 -0.001 RESID 51 (K): 0.318 -0.083 -0.041 0.298 0.764 -0.269 RESID 52 (K): -1.539 0.107 0.659 -0.087 0.354 -0.239 RESID 53 (V): -1.367 -0.018 0.152 -0.722 -0.399 0.048 RESID 54 (E): 1.224 -0.100 0.633 0.468 0.587 0.936 RESID 55 (E): -0.009 0.042 0.280 -0.005 -0.172 0.237 RESID 56 (E): 1.182 0.090 0.810 0.877 0.905 0.285 RESID 57 (V): 0.479 0.056 -0.241 0.937 -0.267 1.135 RESID 58 (K): 2.067 0.202 0.245 0.485 0.354 0.249 RESID 59 (K): -0.514 0.067 0.846 0.290 0.296 0.507 RESID 60 (L): 0.872 0.230 -0.014 0.356 0.319 0.269 RESID 61 (E): 0.689 -0.266 0.334 1.137 1.239 0.834 RESID 62 (E): -1.954 -0.020 -0.191 -0.081 0.391 0.421 RESID 63 (E): 0.902 -0.114 0.872 0.809 0.667 0.253 RESID 64 (I): -0.047 -0.110 -0.038 0.266 0.508 0.949 RESID 65 (K): 0.474 -0.022 -0.344 0.134 0.369 0.145 RESID 66 (K): -1.479 0.185 -0.924 -1.274 0.426 -0.531 DATA CS_STAT_INFO N RMS: 1.548 ppm Count: 64 Average Difference: -0.295 +/- 1.532 ppm DATA CS_STAT_INFO HA RMS: 0.174 ppm Count: 73 Average Difference: -0.051 +/- 0.167 ppm DATA CS_STAT_INFO C RMS: 0.734 ppm Count: 64 Average Difference: -0.307 +/- 0.672 ppm DATA CS_STAT_INFO CA RMS: 0.667 ppm Count: 65 Average Difference: -0.116 +/- 0.662 ppm DATA CS_STAT_INFO CB RMS: 0.514 ppm Count: 56 Average Difference: -0.251 +/- 0.452 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 64 Average Difference: -0.284 +/- 0.409 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.560 4.560 4.474 0.086 RESID 2 (S): CA 58.366 58.366 58.417 -0.051 RESID 3 (R): N 125.213 125.213 121.481 3.732 RESID 3 (R): HA 4.266 4.266 4.216 0.050 RESID 3 (R): C 178.381 178.381 177.893 0.488 RESID 3 (R): CA 58.396 58.396 58.603 -0.207 RESID 3 (R): CB 30.655 30.655 29.671 0.984 RESID 3 (R): H 8.874 8.874 8.300 0.574 RESID 4 (V): N 119.320 119.320 119.613 -0.293 RESID 4 (V): HA 3.798 3.798 3.808 -0.010 RESID 4 (V): C 177.004 177.004 177.615 -0.611 RESID 4 (V): CA 65.515 65.515 66.227 -0.712 RESID 4 (V): CB 31.803 31.803 31.284 0.519 RESID 4 (V): H 8.112 8.112 8.029 0.083 RESID 5 (K): N 122.279 122.279 120.138 2.141 RESID 5 (K): HA 4.162 4.162 3.993 0.169 RESID 5 (K): C 178.547 178.547 177.849 0.698 RESID 5 (K): CA 58.758 58.758 58.720 0.038 RESID 5 (K): CB 32.010 32.010 31.536 0.474 RESID 5 (K): H 7.847 7.847 7.868 -0.021 RESID 6 (A): N 120.295 120.295 121.749 -1.454 RESID 6 (A): HA 4.211 4.211 4.107 0.104 RESID 6 (A): C 180.834 180.834 179.781 1.053 RESID 6 (A): CA 54.903 54.903 54.889 0.014 RESID 6 (A): CB 18.132 18.132 18.035 0.097 RESID 6 (A): H 7.975 7.975 7.586 0.389 RESID 7 (L): N 119.570 119.570 118.372 1.198 RESID 7 (L): HA 4.172 4.172 4.060 0.112 RESID 7 (L): C 178.431 178.431 178.511 -0.080 RESID 7 (L): CA 57.679 57.679 57.781 -0.102 RESID 7 (L): CB 42.035 42.035 41.038 0.996 RESID 7 (L): H 7.650 7.650 7.647 0.003 RESID 8 (E): N 119.934 119.934 118.364 1.570 RESID 8 (E): HA 3.859 3.859 4.056 -0.197 RESID 8 (E): C 179.534 179.534 178.631 0.903 RESID 8 (E): CA 60.037 60.037 59.383 0.654 RESID 8 (E): CB 29.467 29.467 28.752 0.715 RESID 8 (E): H 8.411 8.411 7.842 0.569 RESID 9 (E): N 118.234 118.234 119.146 -0.912 RESID 9 (E): HA 4.060 4.060 4.098 -0.038 RESID 9 (E): C 179.596 179.596 178.909 0.687 RESID 9 (E): CA 59.330 59.330 59.114 0.216 RESID 9 (E): CB 29.418 29.418 29.343 0.075 RESID 9 (E): H 8.206 8.206 7.725 0.481 RESID 10 (K): N 121.042 121.042 119.049 1.993 RESID 10 (K): HA 4.183 4.183 4.151 0.032 RESID 10 (K): C 179.380 179.380 179.114 0.266 RESID 10 (K): CA 59.325 59.325 59.172 0.153 RESID 10 (K): CB 32.409 32.409 32.083 0.326 RESID 10 (K): H 7.931 7.931 7.550 0.381 RESID 11 (V): N 118.662 118.662 120.042 -1.380 RESID 11 (V): HA 3.814 3.814 3.913 -0.099 RESID 11 (V): C 178.845 178.845 178.236 0.609 RESID 11 (V): CA 66.988 66.988 65.290 1.698 RESID 11 (V): CB 31.654 31.654 31.102 0.552 RESID 11 (V): H 8.371 8.371 7.620 0.751 RESID 12 (K): N 123.188 123.188 119.760 3.428 RESID 12 (K): HA 4.226 4.226 3.906 0.320 RESID 12 (K): C 179.098 179.098 178.527 0.571 RESID 12 (K): CA 59.483 59.483 59.619 -0.136 RESID 12 (K): CB 32.206 32.206 32.260 -0.054 RESID 12 (K): H 8.276 8.276 7.534 0.742 RESID 13 (A): N 121.169 121.169 121.757 -0.588 RESID 13 (A): HA 4.258 4.258 4.046 0.211 RESID 13 (A): C 180.169 180.169 179.447 0.722 RESID 13 (A): CA 54.636 54.636 54.834 -0.198 RESID 13 (A): CB 18.107 18.107 18.404 -0.297 RESID 13 (A): H 7.829 7.829 7.427 0.402 RESID 14 (L): N 118.104 118.104 118.626 -0.522 RESID 14 (L): HA 4.156 4.156 3.982 0.174 RESID 14 (L): C 177.614 177.614 177.940 -0.326 RESID 14 (L): CA 56.605 56.605 57.007 -0.402 RESID 14 (L): CB 42.795 42.795 41.990 0.805 RESID 14 (L): H 7.781 7.781 7.416 0.365 RESID 15 (E): N 120.632 120.632 119.466 1.166 RESID 15 (E): HA 3.367 3.367 3.369 -0.002 RESID 15 (E): C 178.243 178.243 178.655 -0.412 RESID 15 (E): CA 60.586 60.586 59.640 0.946 RESID 15 (E): CB 29.829 29.829 29.090 0.739 RESID 15 (E): H 7.873 7.873 7.322 0.551 RESID 16 (E): N 115.775 115.775 117.241 -1.466 RESID 16 (E): HA 3.959 3.959 3.995 -0.036 RESID 16 (E): C 179.006 179.006 178.718 0.288 RESID 16 (E): CA 59.092 59.092 58.923 0.169 RESID 16 (E): CB 29.353 29.353 29.416 -0.063 RESID 16 (E): H 7.926 7.926 7.690 0.236 RESID 17 (K): N 118.801 118.801 118.987 -0.186 RESID 17 (K): HA 4.094 4.094 4.074 0.020 RESID 17 (K): C 178.853 178.853 178.351 0.502 RESID 17 (K): CA 58.471 58.471 58.694 -0.223 RESID 17 (K): CB 32.362 32.362 31.844 0.518 RESID 17 (K): H 7.518 7.518 7.365 0.153 RESID 18 (V): N 118.034 118.034 119.921 -1.887 RESID 18 (V): HA 3.512 3.512 3.751 -0.239 RESID 18 (V): C 178.362 178.362 178.708 -0.346 RESID 18 (V): CA 66.019 66.019 66.063 -0.044 RESID 18 (V): CB 31.649 31.649 31.547 0.102 RESID 18 (V): H 8.048 8.048 7.373 0.674 RESID 19 (K): N 118.427 118.427 119.745 -1.318 RESID 19 (K): HA 4.010 4.010 4.095 -0.085 RESID 19 (K): C 177.706 177.706 177.955 -0.249 RESID 19 (K): CA 58.985 58.985 58.576 0.409 RESID 19 (K): CB 32.424 32.424 32.056 0.368 RESID 19 (K): H 8.008 8.008 7.570 0.438 RESID 20 (A): N 119.177 119.177 120.011 -0.834 RESID 20 (A): HA 4.316 4.316 4.298 0.018 RESID 20 (A): C 178.269 178.269 178.742 -0.473 RESID 20 (A): CA 52.631 52.631 53.214 -0.583 RESID 20 (A): CB 19.133 19.133 18.607 0.526 RESID 20 (A): H 7.259 7.259 7.449 -0.190 RESID 21 (L): N 118.596 118.596 117.433 1.163 RESID 21 (L): HA 4.261 4.261 4.097 0.164 RESID 21 (L): C 177.732 177.732 177.307 0.425 RESID 21 (L): CA 55.657 55.657 55.992 -0.335 RESID 21 (L): CB 43.133 43.133 42.357 0.776 RESID 21 (L): H 7.373 7.373 7.483 -0.110 RESID 22 (G): N 107.926 107.926 104.918 3.008 RESID 22 (G): C 173.362 173.362 173.358 0.004 RESID 22 (G): CA 45.197 45.197 44.714 0.483 RESID 22 (G): H 8.144 8.144 7.316 0.828 RESID 23 (G): N 108.242 108.242 108.066 0.176 RESID 23 (G): C 174.110 174.110 174.260 -0.150 RESID 23 (G): CA 44.684 44.684 44.434 0.250 RESID 23 (G): H 8.157 8.157 7.917 0.240 RESID 24 (G): N 106.969 106.969 108.152 -1.183 RESID 24 (G): C 175.172 175.172 175.198 -0.026 RESID 24 (G): CA 44.439 44.439 45.110 -0.671 RESID 24 (G): H 8.466 8.466 8.983 -0.517 RESID 25 (G): N 108.946 108.946 109.525 -0.579 RESID 25 (G): C 176.321 176.321 175.546 0.775 RESID 25 (G): CA 47.099 47.099 45.015 2.084 RESID 25 (G): H 8.618 8.618 8.025 0.593 RESID 26 (R): N 123.559 123.559 121.589 1.970 RESID 26 (R): HA 4.279 4.279 4.367 -0.088 RESID 26 (R): C 178.076 178.076 178.174 -0.098 RESID 26 (R): CA 57.915 57.915 58.262 -0.347 RESID 26 (R): CB 29.910 29.910 30.091 -0.181 RESID 26 (R): H 8.789 8.789 8.588 0.201 RESID 27 (I): N 118.726 118.726 119.870 -1.144 RESID 27 (I): HA 3.786 3.786 3.820 -0.034 RESID 27 (I): C 177.639 177.639 177.934 -0.295 RESID 27 (I): CA 63.624 63.624 64.400 -0.776 RESID 27 (I): CB 36.955 36.955 37.053 -0.098 RESID 27 (I): H 7.762 7.762 8.083 -0.321 RESID 28 (E): N 119.843 119.843 119.249 0.594 RESID 28 (E): HA 4.013 4.013 4.040 -0.027 RESID 28 (E): C 179.447 179.447 178.475 0.972 RESID 28 (E): CA 59.583 59.583 59.314 0.269 RESID 28 (E): CB 29.060 29.060 28.881 0.179 RESID 28 (E): H 7.867 7.867 8.869 -1.002 RESID 29 (E): N 118.447 118.447 119.608 -1.161 RESID 29 (E): HA 4.087 4.087 4.086 0.001 RESID 29 (E): C 179.310 179.310 178.853 0.457 RESID 29 (E): CA 59.280 59.280 58.318 0.962 RESID 29 (E): CB 29.336 29.336 29.276 0.060 RESID 29 (E): H 7.755 7.755 7.606 0.149 RESID 30 (L): N 121.135 121.135 121.579 -0.444 RESID 30 (L): HA 4.096 4.096 3.987 0.109 RESID 30 (L): C 178.928 178.928 178.733 0.195 RESID 30 (L): CA 58.105 58.105 58.281 -0.176 RESID 30 (L): CB 41.680 41.680 42.152 -0.472 RESID 30 (L): H 7.785 7.785 7.627 0.158 RESID 31 (K): N 119.130 119.130 117.699 1.431 RESID 31 (K): HA 3.870 3.870 4.108 -0.238 RESID 31 (K): C 179.104 179.104 178.975 0.129 RESID 31 (K): CA 60.716 60.716 59.442 1.274 RESID 31 (K): CB 32.256 32.256 31.795 0.461 RESID 31 (K): H 8.413 8.413 7.654 0.759 RESID 32 (K): N 119.200 119.200 119.774 -0.574 RESID 32 (K): HA 4.102 4.102 3.986 0.116 RESID 32 (K): C 179.420 179.420 179.036 0.384 RESID 32 (K): CA 59.457 59.457 59.477 -0.020 RESID 32 (K): CB 32.266 32.266 32.339 -0.073 RESID 32 (K): H 7.826 7.826 7.533 0.293 RESID 33 (K): N 120.322 120.322 119.115 1.207 RESID 33 (K): HA 4.163 4.163 4.084 0.079 RESID 33 (K): C 179.174 179.174 178.791 0.383 RESID 33 (K): CA 58.748 58.748 58.437 0.311 RESID 33 (K): CB 31.739 31.739 32.046 -0.307 RESID 33 (K): H 8.003 8.003 7.474 0.529 RESID 34 (Y): N 120.223 120.223 119.450 0.773 RESID 34 (Y): HA 4.056 4.056 4.110 -0.054 RESID 34 (Y): C 176.356 176.356 178.010 -1.654 RESID 34 (Y): CA 61.055 61.055 61.610 -0.555 RESID 34 (Y): CB 38.027 38.027 38.335 -0.308 RESID 34 (Y): H 8.614 8.614 7.557 1.057 RESID 35 (E): N 118.813 118.813 117.627 1.186 RESID 35 (E): HA 3.725 3.725 3.950 -0.225 RESID 35 (E): C 179.787 179.787 179.037 0.750 RESID 35 (E): CA 59.439 59.439 60.012 -0.573 RESID 35 (E): CB 29.128 29.128 29.110 0.018 RESID 35 (E): H 8.103 8.103 7.918 0.185 RESID 36 (E): N 119.670 119.670 119.534 0.136 RESID 36 (E): HA 4.014 4.014 4.080 -0.066 RESID 36 (E): C 179.295 179.295 179.097 0.198 RESID 36 (E): CA 59.263 59.263 59.185 0.078 RESID 36 (E): CB 29.569 29.569 29.504 0.065 RESID 36 (E): H 8.028 8.028 7.704 0.324 RESID 37 (L): N 121.416 121.416 119.924 1.492 RESID 37 (L): HA 4.019 4.019 4.013 0.006 RESID 37 (L): C 178.277 178.277 178.950 -0.673 RESID 37 (L): CA 57.840 57.840 57.950 -0.110 RESID 37 (L): CB 41.629 41.629 41.387 0.242 RESID 37 (L): H 8.176 8.176 7.337 0.839 RESID 38 (K): N 118.998 118.998 118.216 0.782 RESID 38 (K): HA 3.660 3.660 3.951 -0.291 RESID 38 (K): C 178.923 178.923 179.229 -0.306 RESID 38 (K): CA 60.400 60.400 59.860 0.540 RESID 38 (K): CB 32.062 32.062 32.028 0.034 RESID 38 (K): H 8.260 8.260 7.648 0.612 RESID 39 (K): N 118.070 118.070 118.647 -0.577 RESID 39 (K): HA 4.080 4.080 4.045 0.035 RESID 39 (K): C 178.687 178.687 178.894 -0.207 RESID 39 (K): CA 58.936 58.936 59.627 -0.691 RESID 39 (K): CB 32.149 32.149 32.284 -0.135 RESID 39 (K): H 7.380 7.380 7.586 -0.206 RESID 40 (K): N 118.894 118.894 119.650 -0.756 RESID 40 (K): HA 4.059 4.059 4.061 -0.002 RESID 40 (K): C 179.758 179.758 178.987 0.771 RESID 40 (K): CA 59.062 59.062 59.557 -0.495 RESID 40 (K): CB 32.388 32.388 32.343 0.045 RESID 40 (K): H 7.919 7.919 7.454 0.465 RESID 41 (I): N 118.270 118.270 118.458 -0.188 RESID 41 (I): HA 3.697 3.697 3.821 -0.124 RESID 41 (I): C 178.211 178.211 177.702 0.509 RESID 41 (I): CA 64.714 64.714 64.564 0.150 RESID 41 (I): CB 37.839 37.839 37.811 0.028 RESID 41 (I): H 8.199 8.199 7.554 0.645 RESID 42 (E): N 120.117 120.117 117.895 2.222 RESID 42 (E): HA 4.091 4.091 4.109 -0.018 RESID 42 (E): C 178.736 178.736 177.286 1.450 RESID 42 (E): CA 58.880 58.880 58.738 0.142 RESID 42 (E): CB 29.391 29.391 29.893 -0.502 RESID 42 (E): H 7.738 7.738 7.573 0.165 RESID 43 (E): N 117.194 117.194 117.065 0.129 RESID 43 (E): HA 4.299 4.299 4.176 0.123 RESID 43 (E): C 177.658 177.658 177.321 0.337 RESID 43 (E): CA 56.793 56.793 56.946 -0.153 RESID 43 (E): CB 29.933 29.933 30.377 -0.444 RESID 43 (E): H 7.698 7.698 7.497 0.201 RESID 44 (L): N 120.812 120.812 121.841 -1.029 RESID 44 (L): HA 4.239 4.239 4.149 0.090 RESID 44 (L): C 178.682 178.682 177.544 1.138 RESID 44 (L): CA 56.496 56.496 55.454 1.042 RESID 44 (L): CB 42.647 42.647 42.357 0.290 RESID 44 (L): H 7.593 7.593 7.563 0.030 RESID 45 (G): N 108.681 108.681 112.278 -3.597 RESID 45 (G): C 174.957 174.957 173.573 1.384 RESID 45 (G): CA 46.086 46.086 45.649 0.437 RESID 45 (G): H 8.234 8.234 8.719 -0.485 RESID 46 (G): N 108.057 108.057 106.784 1.273 RESID 46 (G): C 174.777 174.777 173.586 1.191 RESID 46 (G): CA 45.364 45.364 45.030 0.334 RESID 46 (G): H 8.182 8.182 7.732 0.450 RESID 47 (G): N 108.494 108.494 110.469 -1.975 RESID 47 (G): C 174.572 174.572 174.757 -0.185 RESID 47 (G): CA 45.155 45.155 44.467 0.688 RESID 47 (G): H 8.087 8.087 8.136 -0.049 RESID 48 (G): N 108.285 108.285 107.776 0.509 RESID 48 (G): C 174.495 174.495 174.262 0.233 RESID 48 (G): CA 45.454 45.454 45.510 -0.056 RESID 48 (G): H 8.323 8.323 8.456 -0.133 RESID 49 (E): N 121.070 121.070 122.576 -1.506 RESID 49 (E): HA 4.417 4.417 4.470 -0.053 RESID 49 (E): C 177.226 177.226 178.566 -1.340 RESID 49 (E): CA 56.571 56.571 56.756 -0.185 RESID 49 (E): CB 29.666 29.666 29.721 -0.055 RESID 49 (E): H 8.483 8.483 8.375 0.108 RESID 50 (V): N 121.794 121.794 114.911 6.883 RESID 50 (V): HA 3.781 3.781 3.704 0.077 RESID 50 (V): C 176.860 176.860 177.531 -0.671 RESID 50 (V): CA 65.080 65.080 66.309 -1.229 RESID 50 (V): CB 32.253 32.253 31.215 1.038 RESID 50 (V): H 8.068 8.068 8.015 0.053 RESID 51 (K): N 120.593 120.593 119.200 1.393 RESID 51 (K): HA 4.207 4.207 4.463 -0.256 RESID 51 (K): C 178.667 178.667 179.016 -0.349 RESID 51 (K): CA 59.335 59.335 59.141 0.195 RESID 51 (K): CB 32.258 32.258 32.002 0.256 RESID 51 (K): H 8.253 8.253 8.183 0.070 RESID 52 (K): N 117.572 117.572 119.943 -2.371 RESID 52 (K): HA 4.168 4.168 4.048 0.120 RESID 52 (K): C 179.248 179.248 178.816 0.432 RESID 52 (K): CA 59.014 59.014 59.512 -0.498 RESID 52 (K): CB 32.180 32.180 32.243 -0.063 RESID 52 (K): H 7.629 7.629 7.326 0.303 RESID 53 (V): N 119.059 119.059 119.373 -0.314 RESID 53 (V): HA 3.792 3.792 3.619 0.173 RESID 53 (V): C 177.987 177.987 177.666 0.321 RESID 53 (V): CA 66.031 66.031 66.765 -0.734 RESID 53 (V): CB 31.371 31.371 31.355 0.016 RESID 53 (V): H 7.638 7.638 7.908 -0.270 RESID 54 (E): N 120.388 120.388 119.281 1.107 RESID 54 (E): HA 3.844 3.844 3.926 -0.082 RESID 54 (E): C 179.624 179.624 179.074 0.550 RESID 54 (E): CA 60.241 60.241 59.883 0.358 RESID 54 (E): CB 29.818 29.818 29.220 0.598 RESID 54 (E): H 8.603 8.603 7.702 0.901 RESID 55 (E): N 118.533 118.533 118.713 -0.180 RESID 55 (E): HA 4.089 4.089 4.056 0.033 RESID 55 (E): C 179.158 179.158 179.035 0.123 RESID 55 (E): CA 59.334 59.334 58.957 0.377 RESID 55 (E): CB 29.337 29.337 29.318 0.019 RESID 55 (E): H 7.904 7.904 7.578 0.326 RESID 56 (E): N 120.258 120.258 119.695 0.563 RESID 56 (E): HA 4.100 4.100 4.026 0.074 RESID 56 (E): C 179.867 179.867 179.168 0.699 RESID 56 (E): CA 59.663 59.663 59.228 0.435 RESID 56 (E): CB 30.050 30.050 29.502 0.548 RESID 56 (E): H 7.902 7.902 7.451 0.451 RESID 57 (V): N 121.168 121.168 118.901 2.267 RESID 57 (V): HA 3.568 3.568 3.540 0.028 RESID 57 (V): C 176.994 176.994 176.918 0.076 RESID 57 (V): CA 66.896 66.896 65.351 1.545 RESID 57 (V): CB 31.527 31.527 31.771 -0.244 RESID 57 (V): H 8.613 8.613 7.498 1.115 RESID 58 (K): N 120.234 120.234 119.191 1.043 RESID 58 (K): HA 4.202 4.202 3.947 0.255 RESID 58 (K): C 179.131 179.131 178.483 0.648 RESID 58 (K): CA 59.587 59.587 59.394 0.193 RESID 58 (K): CB 32.291 32.291 31.548 0.743 RESID 58 (K): H 7.810 7.810 7.539 0.271 RESID 59 (K): N 118.301 118.301 118.583 -0.282 RESID 59 (K): HA 4.093 4.093 4.064 0.029 RESID 59 (K): C 179.281 179.281 178.091 1.190 RESID 59 (K): CA 59.428 59.428 58.988 0.440 RESID 59 (K): CB 32.379 32.379 31.906 0.473 RESID 59 (K): H 7.876 7.876 7.408 0.468 RESID 60 (L): N 121.224 121.224 121.281 -0.057 RESID 60 (L): HA 4.234 4.234 4.018 0.216 RESID 60 (L): C 178.636 178.636 178.889 -0.253 RESID 60 (L): CA 58.157 58.157 57.801 0.356 RESID 60 (L): CB 41.634 41.634 41.238 0.396 RESID 60 (L): H 7.893 7.893 7.500 0.393 RESID 61 (E): N 118.660 118.660 117.895 0.765 RESID 61 (E): HA 3.799 3.799 4.074 -0.275 RESID 61 (E): C 179.094 179.094 178.693 0.401 RESID 61 (E): CA 60.272 60.272 59.122 1.150 RESID 61 (E): CB 30.003 30.003 28.638 1.365 RESID 61 (E): H 8.644 8.644 7.801 0.843 RESID 62 (E): N 117.555 117.555 119.668 -2.113 RESID 62 (E): HA 3.996 3.996 4.030 -0.034 RESID 62 (E): C 178.940 178.940 179.135 -0.195 RESID 62 (E): CA 59.168 59.168 59.384 -0.216 RESID 62 (E): CB 29.547 29.547 29.345 0.202 RESID 62 (E): H 7.995 7.995 7.552 0.443 RESID 63 (E): N 119.097 119.097 118.490 0.607 RESID 63 (E): HA 4.029 4.029 4.144 -0.115 RESID 63 (E): C 179.890 179.890 179.021 0.869 RESID 63 (E): CA 59.341 59.341 58.790 0.551 RESID 63 (E): CB 29.667 29.667 29.022 0.645 RESID 63 (E): H 7.983 7.983 7.712 0.271 RESID 64 (I): N 118.247 118.247 119.301 -1.054 RESID 64 (I): HA 3.720 3.720 3.775 -0.055 RESID 64 (I): C 177.858 177.858 178.625 -0.767 RESID 64 (I): CA 64.496 64.496 64.515 -0.019 RESID 64 (I): CB 37.981 37.981 37.456 0.525 RESID 64 (I): H 8.261 8.261 7.194 1.067 RESID 65 (K): N 118.693 118.693 120.228 -1.535 RESID 65 (K): HA 4.098 4.098 4.116 -0.018 RESID 65 (K): C 177.244 177.244 177.854 -0.610 RESID 65 (K): CA 58.653 58.653 58.957 -0.304 RESID 65 (K): CB 32.705 32.705 31.939 0.767 RESID 65 (K): H 7.661 7.661 7.721 -0.060 RESID 66 (K): N 116.933 116.933 117.458 -0.525 RESID 66 (K): HA 4.338 4.338 4.142 0.196 RESID 66 (K): C 176.011 176.011 176.623 -0.612 RESID 66 (K): CA 56.459 56.459 57.943 -1.484 RESID 66 (K): CB 33.131 33.131 32.864 0.267 RESID 66 (K): H 7.261 7.261 7.611 -0.350 N HA C CA CB H RESID 3 (R): 3.732 0.050 0.488 -0.207 0.984 0.574 RESID 4 (V): -0.293 -0.010 -0.611 -0.712 0.519 0.083 RESID 5 (K): 2.141 0.169 0.698 0.038 0.474 -0.021 RESID 6 (A): -1.454 0.104 1.053 0.014 0.097 0.389 RESID 7 (L): 1.198 0.112 -0.080 -0.102 0.996 0.003 RESID 8 (E): 1.570 -0.197 0.903 0.654 0.715 0.569 RESID 9 (E): -0.912 -0.038 0.687 0.216 0.075 0.481 RESID 10 (K): 1.993 0.032 0.266 0.153 0.326 0.381 RESID 11 (V): -1.380 -0.099 0.609 1.698 0.552 0.751 RESID 12 (K): 3.428 0.320 0.571 -0.136 -0.054 0.742 RESID 13 (A): -0.588 0.211 0.722 -0.198 -0.297 0.402 RESID 14 (L): -0.522 0.174 -0.326 -0.402 0.805 0.365 RESID 15 (E): 1.166 -0.002 -0.412 0.946 0.739 0.551 RESID 16 (E): -1.466 -0.036 0.288 0.169 -0.063 0.236 RESID 17 (K): -0.186 0.020 0.502 -0.223 0.518 0.153 RESID 18 (V): -1.887 -0.239 -0.346 -0.044 0.102 0.674 RESID 19 (K): -1.318 -0.085 -0.249 0.409 0.368 0.438 RESID 20 (A): -0.834 0.018 -0.473 -0.583 0.526 -0.190 RESID 21 (L): 1.163 0.164 0.425 -0.335 0.776 -0.110 RESID 22 (G): 3.008 ----- 0.004 0.483 ----- 0.828 RESID 23 (G): 0.176 ----- -0.150 0.250 ----- 0.240 RESID 24 (G): -1.183 ----- -0.026 -0.671 ----- -0.517 RESID 25 (G): -0.579 ----- 0.775 2.084 ----- 0.593 RESID 26 (R): 1.970 -0.088 -0.098 -0.347 -0.181 0.201 RESID 27 (I): -1.144 -0.034 -0.295 -0.776 -0.098 -0.321 RESID 28 (E): 0.594 -0.027 0.972 0.269 0.179 -1.002 RESID 29 (E): -1.161 0.001 0.457 0.962 0.060 0.149 RESID 30 (L): -0.444 0.109 0.195 -0.176 -0.472 0.158 RESID 31 (K): 1.431 -0.238 0.129 1.274 0.461 0.759 RESID 32 (K): -0.574 0.116 0.384 -0.020 -0.073 0.293 RESID 33 (K): 1.207 0.079 0.383 0.311 -0.307 0.529 RESID 34 (Y): 0.773 -0.054 -1.654 -0.555 -0.308 1.057 RESID 35 (E): 1.186 -0.225 0.750 -0.573 0.018 0.185 RESID 36 (E): 0.136 -0.066 0.198 0.078 0.065 0.324 RESID 37 (L): 1.492 0.006 -0.673 -0.110 0.242 0.839 RESID 38 (K): 0.782 -0.291 -0.306 0.540 0.034 0.612 RESID 39 (K): -0.577 0.035 -0.207 -0.691 -0.135 -0.206 RESID 40 (K): -0.756 -0.002 0.771 -0.495 0.045 0.465 RESID 41 (I): -0.188 -0.124 0.509 0.150 0.028 0.645 RESID 42 (E): 2.222 -0.018 1.450 0.142 -0.502 0.165 RESID 43 (E): 0.129 0.123 0.337 -0.153 -0.444 0.201 RESID 44 (L): -1.029 0.090 1.138 1.042 0.290 0.030 RESID 45 (G): -3.597 ----- 1.384 0.437 ----- -0.485 RESID 46 (G): 1.273 ----- 1.191 0.334 ----- 0.450 RESID 47 (G): -1.975 ----- -0.185 0.688 ----- -0.049 RESID 48 (G): 0.509 ----- 0.233 -0.056 ----- -0.133 RESID 49 (E): -1.506 -0.053 -1.340 -0.185 -0.055 0.108 RESID 50 (V): 6.883 0.077 -0.671 -1.229 1.038 0.053 RESID 51 (K): 1.393 -0.256 -0.349 0.195 0.256 0.070 RESID 52 (K): -2.371 0.120 0.432 -0.498 -0.063 0.303 RESID 53 (V): -0.314 0.173 0.321 -0.734 0.016 -0.270 RESID 54 (E): 1.107 -0.082 0.550 0.358 0.598 0.901 RESID 55 (E): -0.180 0.033 0.123 0.377 0.019 0.326 RESID 56 (E): 0.563 0.074 0.699 0.435 0.548 0.451 RESID 57 (V): 2.267 0.028 0.076 1.545 -0.244 1.115 RESID 58 (K): 1.043 0.255 0.648 0.193 0.743 0.271 RESID 59 (K): -0.282 0.029 1.190 0.440 0.473 0.468 RESID 60 (L): -0.057 0.216 -0.253 0.356 0.396 0.393 RESID 61 (E): 0.765 -0.275 0.401 1.150 1.365 0.843 RESID 62 (E): -2.113 -0.034 -0.195 -0.216 0.202 0.443 RESID 63 (E): 0.607 -0.115 0.869 0.551 0.645 0.271 RESID 64 (I): -1.054 -0.055 -0.767 -0.019 0.525 1.067 RESID 65 (K): -1.535 -0.018 -0.610 -0.304 0.767 -0.060 RESID 66 (K): -0.525 0.196 -0.612 -1.484 0.267 -0.350 DATA CS_STAT_INFO N RMS: 1.683 ppm Count: 64 Average Difference: -0.218 +/- 1.682 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 73 Average Difference: -0.037 +/- 0.180 ppm DATA CS_STAT_INFO C RMS: 0.656 ppm Count: 64 Average Difference: -0.201 +/- 0.630 ppm DATA CS_STAT_INFO CA RMS: 0.650 ppm Count: 65 Average Difference: -0.102 +/- 0.647 ppm DATA CS_STAT_INFO CB RMS: 0.488 ppm Count: 56 Average Difference: -0.260 +/- 0.417 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 64 Average Difference: -0.295 +/- 0.406 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.560 4.560 4.414 0.146 RESID 2 (S): CA 58.366 58.366 59.091 -0.725 RESID 3 (R): N 125.213 125.213 123.109 2.104 RESID 3 (R): HA 4.266 4.266 4.253 0.013 RESID 3 (R): C 178.381 178.381 178.305 0.076 RESID 3 (R): CA 58.396 58.396 58.149 0.247 RESID 3 (R): CB 30.655 30.655 29.238 1.417 RESID 3 (R): H 8.874 8.874 8.407 0.467 RESID 4 (V): N 119.320 119.320 120.113 -0.793 RESID 4 (V): HA 3.798 3.798 3.817 -0.019 RESID 4 (V): C 177.004 177.004 177.618 -0.614 RESID 4 (V): CA 65.515 65.515 65.669 -0.154 RESID 4 (V): CB 31.803 31.803 31.680 0.123 RESID 4 (V): H 8.112 8.112 7.968 0.144 RESID 5 (K): N 122.279 122.279 120.437 1.842 RESID 5 (K): HA 4.162 4.162 3.959 0.203 RESID 5 (K): C 178.547 178.547 178.225 0.322 RESID 5 (K): CA 58.758 58.758 58.862 -0.104 RESID 5 (K): CB 32.010 32.010 31.614 0.395 RESID 5 (K): H 7.847 7.847 8.456 -0.609 RESID 6 (A): N 120.295 120.295 121.946 -1.651 RESID 6 (A): HA 4.211 4.211 4.096 0.115 RESID 6 (A): C 180.834 180.834 179.756 1.078 RESID 6 (A): CA 54.903 54.903 55.036 -0.133 RESID 6 (A): CB 18.132 18.132 17.911 0.221 RESID 6 (A): H 7.975 7.975 7.552 0.423 RESID 7 (L): N 119.570 119.570 118.405 1.165 RESID 7 (L): HA 4.172 4.172 4.067 0.105 RESID 7 (L): C 178.431 178.431 178.586 -0.155 RESID 7 (L): CA 57.679 57.679 57.957 -0.278 RESID 7 (L): CB 42.035 42.035 41.034 1.001 RESID 7 (L): H 7.650 7.650 7.550 0.100 RESID 8 (E): N 119.934 119.934 118.429 1.505 RESID 8 (E): HA 3.859 3.859 4.062 -0.203 RESID 8 (E): C 179.534 179.534 178.598 0.936 RESID 8 (E): CA 60.037 60.037 59.344 0.693 RESID 8 (E): CB 29.467 29.467 28.760 0.707 RESID 8 (E): H 8.411 8.411 7.854 0.557 RESID 9 (E): N 118.234 118.234 119.100 -0.866 RESID 9 (E): HA 4.060 4.060 4.074 -0.014 RESID 9 (E): C 179.596 179.596 178.875 0.721 RESID 9 (E): CA 59.330 59.330 59.424 -0.094 RESID 9 (E): CB 29.418 29.418 29.431 -0.013 RESID 9 (E): H 8.206 8.206 7.717 0.489 RESID 10 (K): N 121.042 121.042 119.148 1.894 RESID 10 (K): HA 4.183 4.183 4.130 0.053 RESID 10 (K): C 179.380 179.380 179.070 0.310 RESID 10 (K): CA 59.325 59.325 59.139 0.186 RESID 10 (K): CB 32.409 32.409 32.111 0.298 RESID 10 (K): H 7.931 7.931 7.557 0.374 RESID 11 (V): N 118.662 118.662 120.427 -1.765 RESID 11 (V): HA 3.814 3.814 3.811 0.003 RESID 11 (V): C 178.845 178.845 178.187 0.658 RESID 11 (V): CA 66.988 66.988 66.873 0.115 RESID 11 (V): CB 31.654 31.654 31.663 -0.009 RESID 11 (V): H 8.371 8.371 7.593 0.778 RESID 12 (K): N 123.188 123.188 119.651 3.537 RESID 12 (K): HA 4.226 4.226 3.897 0.329 RESID 12 (K): C 179.098 179.098 178.304 0.794 RESID 12 (K): CA 59.483 59.483 59.550 -0.067 RESID 12 (K): CB 32.206 32.206 32.264 -0.058 RESID 12 (K): H 8.276 8.276 7.514 0.762 RESID 13 (A): N 121.169 121.169 121.689 -0.520 RESID 13 (A): HA 4.258 4.258 4.065 0.193 RESID 13 (A): C 180.169 180.169 179.789 0.380 RESID 13 (A): CA 54.636 54.636 54.791 -0.155 RESID 13 (A): CB 18.107 18.107 18.267 -0.160 RESID 13 (A): H 7.829 7.829 7.443 0.386 RESID 14 (L): N 118.104 118.104 118.352 -0.248 RESID 14 (L): HA 4.156 4.156 3.933 0.223 RESID 14 (L): C 177.614 177.614 178.120 -0.506 RESID 14 (L): CA 56.605 56.605 57.299 -0.694 RESID 14 (L): CB 42.795 42.795 42.003 0.792 RESID 14 (L): H 7.781 7.781 7.389 0.392 RESID 15 (E): N 120.632 120.632 118.823 1.809 RESID 15 (E): HA 3.367 3.367 3.387 -0.020 RESID 15 (E): C 178.243 178.243 178.496 -0.253 RESID 15 (E): CA 60.586 60.586 59.593 0.994 RESID 15 (E): CB 29.829 29.829 29.221 0.608 RESID 15 (E): H 7.873 7.873 7.318 0.555 RESID 16 (E): N 115.775 115.775 117.047 -1.272 RESID 16 (E): HA 3.959 3.959 3.992 -0.033 RESID 16 (E): C 179.006 179.006 178.551 0.455 RESID 16 (E): CA 59.092 59.092 59.218 -0.126 RESID 16 (E): CB 29.353 29.353 29.027 0.326 RESID 16 (E): H 7.926 7.926 7.815 0.111 RESID 17 (K): N 118.801 118.801 119.432 -0.631 RESID 17 (K): HA 4.094 4.094 4.101 -0.007 RESID 17 (K): C 178.853 178.853 178.704 0.149 RESID 17 (K): CA 58.471 58.471 58.767 -0.296 RESID 17 (K): CB 32.362 32.362 31.998 0.364 RESID 17 (K): H 7.518 7.518 7.504 0.014 RESID 18 (V): N 118.034 118.034 120.005 -1.971 RESID 18 (V): HA 3.512 3.512 3.723 -0.211 RESID 18 (V): C 178.362 178.362 177.853 0.509 RESID 18 (V): CA 66.019 66.019 65.581 0.438 RESID 18 (V): CB 31.649 31.649 31.165 0.484 RESID 18 (V): H 8.048 8.048 7.451 0.597 RESID 19 (K): N 118.427 118.427 117.454 0.973 RESID 19 (K): HA 4.010 4.010 4.262 -0.252 RESID 19 (K): C 177.706 177.706 177.642 0.064 RESID 19 (K): CA 58.985 58.985 58.580 0.405 RESID 19 (K): CB 32.424 32.424 31.888 0.536 RESID 19 (K): H 8.008 8.008 7.398 0.610 RESID 20 (A): N 119.177 119.177 120.341 -1.164 RESID 20 (A): HA 4.316 4.316 4.228 0.088 RESID 20 (A): C 178.269 178.269 179.149 -0.880 RESID 20 (A): CA 52.631 52.631 53.940 -1.309 RESID 20 (A): CB 19.133 19.133 18.740 0.393 RESID 20 (A): H 7.259 7.259 7.504 -0.245 RESID 21 (L): N 118.596 118.596 114.628 3.968 RESID 21 (L): HA 4.261 4.261 4.288 -0.027 RESID 21 (L): C 177.732 177.732 177.350 0.382 RESID 21 (L): CA 55.657 55.657 55.772 -0.115 RESID 21 (L): CB 43.133 43.133 42.574 0.559 RESID 21 (L): H 7.373 7.373 7.232 0.141 RESID 22 (G): N 107.926 107.926 104.851 3.075 RESID 22 (G): C 173.362 173.362 172.381 0.981 RESID 22 (G): CA 45.197 45.197 44.652 0.545 RESID 22 (G): H 8.144 8.144 7.323 0.821 RESID 23 (G): N 108.242 108.242 105.731 2.511 RESID 23 (G): C 174.110 174.110 172.759 1.351 RESID 23 (G): CA 44.684 44.684 44.849 -0.165 RESID 23 (G): H 8.157 8.157 8.173 -0.016 RESID 24 (G): N 106.969 106.969 109.011 -2.042 RESID 24 (G): C 175.172 175.172 174.686 0.486 RESID 24 (G): CA 44.439 44.439 44.878 -0.439 RESID 24 (G): H 8.466 8.466 8.201 0.265 RESID 25 (G): N 108.946 108.946 113.972 -5.026 RESID 25 (G): C 176.321 176.321 175.021 1.300 RESID 25 (G): CA 47.099 47.099 45.319 1.780 RESID 25 (G): H 8.618 8.618 7.990 0.628 RESID 26 (R): N 123.559 123.559 124.202 -0.643 RESID 26 (R): HA 4.279 4.279 4.114 0.165 RESID 26 (R): C 178.076 178.076 178.499 -0.423 RESID 26 (R): CA 57.915 57.915 59.133 -1.218 RESID 26 (R): CB 29.910 29.910 30.228 -0.318 RESID 26 (R): H 8.789 8.789 8.390 0.399 RESID 27 (I): N 118.726 118.726 117.922 0.804 RESID 27 (I): HA 3.786 3.786 3.802 -0.016 RESID 27 (I): C 177.639 177.639 178.007 -0.368 RESID 27 (I): CA 63.624 63.624 65.140 -1.516 RESID 27 (I): CB 36.955 36.955 37.260 -0.305 RESID 27 (I): H 7.762 7.762 8.200 -0.438 RESID 28 (E): N 119.843 119.843 119.338 0.505 RESID 28 (E): HA 4.013 4.013 4.033 -0.020 RESID 28 (E): C 179.447 179.447 179.057 0.390 RESID 28 (E): CA 59.583 59.583 59.925 -0.342 RESID 28 (E): CB 29.060 29.060 29.313 -0.253 RESID 28 (E): H 7.867 7.867 8.419 -0.552 RESID 29 (E): N 118.447 118.447 119.402 -0.955 RESID 29 (E): HA 4.087 4.087 4.027 0.060 RESID 29 (E): C 179.310 179.310 178.989 0.321 RESID 29 (E): CA 59.280 59.280 58.998 0.282 RESID 29 (E): CB 29.336 29.336 29.142 0.194 RESID 29 (E): H 7.755 7.755 8.536 -0.781 RESID 30 (L): N 121.135 121.135 120.709 0.426 RESID 30 (L): HA 4.096 4.096 4.002 0.094 RESID 30 (L): C 178.928 178.928 178.601 0.327 RESID 30 (L): CA 58.105 58.105 58.389 -0.284 RESID 30 (L): CB 41.680 41.680 42.046 -0.366 RESID 30 (L): H 7.785 7.785 7.658 0.127 RESID 31 (K): N 119.130 119.130 117.268 1.862 RESID 31 (K): HA 3.870 3.870 4.144 -0.274 RESID 31 (K): C 179.104 179.104 178.916 0.188 RESID 31 (K): CA 60.716 60.716 59.194 1.522 RESID 31 (K): CB 32.256 32.256 31.793 0.463 RESID 31 (K): H 8.413 8.413 7.704 0.709 RESID 32 (K): N 119.200 119.200 119.359 -0.159 RESID 32 (K): HA 4.102 4.102 3.997 0.105 RESID 32 (K): C 179.420 179.420 179.029 0.391 RESID 32 (K): CA 59.457 59.457 59.445 0.012 RESID 32 (K): CB 32.266 32.266 32.133 0.133 RESID 32 (K): H 7.826 7.826 7.563 0.263 RESID 33 (K): N 120.322 120.322 119.237 1.085 RESID 33 (K): HA 4.163 4.163 4.029 0.134 RESID 33 (K): C 179.174 179.174 178.944 0.230 RESID 33 (K): CA 58.748 58.748 58.906 -0.158 RESID 33 (K): CB 31.739 31.739 32.219 -0.480 RESID 33 (K): H 8.003 8.003 7.504 0.499 RESID 34 (Y): N 120.223 120.223 119.849 0.374 RESID 34 (Y): HA 4.056 4.056 4.091 -0.035 RESID 34 (Y): C 176.356 176.356 177.873 -1.517 RESID 34 (Y): CA 61.055 61.055 61.814 -0.759 RESID 34 (Y): CB 38.027 38.027 38.226 -0.199 RESID 34 (Y): H 8.614 8.614 7.577 1.037 RESID 35 (E): N 118.813 118.813 117.283 1.530 RESID 35 (E): HA 3.725 3.725 3.974 -0.249 RESID 35 (E): C 179.787 179.787 179.051 0.736 RESID 35 (E): CA 59.439 59.439 59.701 -0.262 RESID 35 (E): CB 29.128 29.128 28.887 0.240 RESID 35 (E): H 8.103 8.103 7.816 0.287 RESID 36 (E): N 119.670 119.670 119.737 -0.067 RESID 36 (E): HA 4.014 4.014 4.090 -0.076 RESID 36 (E): C 179.295 179.295 178.965 0.330 RESID 36 (E): CA 59.263 59.263 59.368 -0.105 RESID 36 (E): CB 29.569 29.569 29.465 0.104 RESID 36 (E): H 8.028 8.028 7.575 0.453 RESID 37 (L): N 121.416 121.416 120.219 1.197 RESID 37 (L): HA 4.019 4.019 4.019 0.000 RESID 37 (L): C 178.277 178.277 179.129 -0.852 RESID 37 (L): CA 57.840 57.840 57.902 -0.062 RESID 37 (L): CB 41.629 41.629 41.275 0.354 RESID 37 (L): H 8.176 8.176 7.322 0.854 RESID 38 (K): N 118.998 118.998 118.609 0.389 RESID 38 (K): HA 3.660 3.660 3.936 -0.276 RESID 38 (K): C 178.923 178.923 178.895 0.028 RESID 38 (K): CA 60.400 60.400 60.100 0.300 RESID 38 (K): CB 32.062 32.062 32.357 -0.295 RESID 38 (K): H 8.260 8.260 7.653 0.607 RESID 39 (K): N 118.070 118.070 118.216 -0.146 RESID 39 (K): HA 4.080 4.080 4.115 -0.035 RESID 39 (K): C 178.687 178.687 178.807 -0.120 RESID 39 (K): CA 58.936 58.936 58.996 -0.060 RESID 39 (K): CB 32.149 32.149 31.874 0.275 RESID 39 (K): H 7.380 7.380 7.485 -0.105 RESID 40 (K): N 118.894 118.894 120.207 -1.313 RESID 40 (K): HA 4.059 4.059 4.052 0.007 RESID 40 (K): C 179.758 179.758 179.185 0.573 RESID 40 (K): CA 59.062 59.062 59.251 -0.188 RESID 40 (K): CB 32.388 32.388 32.449 -0.061 RESID 40 (K): H 7.919 7.919 7.401 0.518 RESID 41 (I): N 118.270 118.270 118.583 -0.313 RESID 41 (I): HA 3.697 3.697 3.778 -0.081 RESID 41 (I): C 178.211 178.211 178.073 0.138 RESID 41 (I): CA 64.714 64.714 64.857 -0.143 RESID 41 (I): CB 37.839 37.839 37.818 0.021 RESID 41 (I): H 8.199 8.199 7.576 0.623 RESID 42 (E): N 120.117 120.117 118.140 1.977 RESID 42 (E): HA 4.091 4.091 4.063 0.028 RESID 42 (E): C 178.736 178.736 177.508 1.228 RESID 42 (E): CA 58.880 58.880 58.947 -0.067 RESID 42 (E): CB 29.391 29.391 29.761 -0.370 RESID 42 (E): H 7.738 7.738 7.548 0.190 RESID 43 (E): N 117.194 117.194 116.506 0.688 RESID 43 (E): HA 4.299 4.299 4.227 0.072 RESID 43 (E): C 177.658 177.658 176.765 0.893 RESID 43 (E): CA 56.793 56.793 56.856 -0.063 RESID 43 (E): CB 29.933 29.933 30.299 -0.366 RESID 43 (E): H 7.698 7.698 7.564 0.134 RESID 44 (L): N 120.812 120.812 119.926 0.886 RESID 44 (L): HA 4.239 4.239 4.103 0.136 RESID 44 (L): C 178.682 178.682 176.686 1.996 RESID 44 (L): CA 56.496 56.496 55.762 0.734 RESID 44 (L): CB 42.647 42.647 42.562 0.084 RESID 44 (L): H 7.593 7.593 7.107 0.486 RESID 45 (G): N 108.681 108.681 109.970 -1.289 RESID 45 (G): C 174.957 174.957 174.238 0.719 RESID 45 (G): CA 46.086 46.086 44.685 1.401 RESID 45 (G): H 8.234 8.234 8.483 -0.249 RESID 46 (G): N 108.057 108.057 109.677 -1.620 RESID 46 (G): C 174.777 174.777 174.876 -0.099 RESID 46 (G): CA 45.364 45.364 44.583 0.781 RESID 46 (G): H 8.182 8.182 8.112 0.070 RESID 47 (G): N 108.494 108.494 105.860 2.634 RESID 47 (G): C 174.572 174.572 174.360 0.212 RESID 47 (G): CA 45.155 45.155 44.742 0.413 RESID 47 (G): H 8.087 8.087 8.270 -0.183 RESID 48 (G): N 108.285 108.285 108.877 -0.592 RESID 48 (G): C 174.495 174.495 175.473 -0.978 RESID 48 (G): CA 45.454 45.454 45.336 0.118 RESID 48 (G): H 8.323 8.323 8.436 -0.113 RESID 49 (E): N 121.070 121.070 121.589 -0.519 RESID 49 (E): HA 4.417 4.417 4.389 0.028 RESID 49 (E): C 177.226 177.226 178.318 -1.092 RESID 49 (E): CA 56.571 56.571 57.220 -0.649 RESID 49 (E): CB 29.666 29.666 29.913 -0.247 RESID 49 (E): H 8.483 8.483 8.317 0.166 RESID 50 (V): N 121.794 121.794 118.867 2.927 RESID 50 (V): HA 3.781 3.781 3.643 0.138 RESID 50 (V): C 176.860 176.860 177.432 -0.572 RESID 50 (V): CA 65.080 65.080 65.975 -0.895 RESID 50 (V): CB 32.253 32.253 31.390 0.862 RESID 50 (V): H 8.068 8.068 8.096 -0.028 RESID 51 (K): N 120.593 120.593 119.540 1.053 RESID 51 (K): HA 4.207 4.207 4.369 -0.162 RESID 51 (K): C 178.667 178.667 178.907 -0.240 RESID 51 (K): CA 59.335 59.335 59.252 0.083 RESID 51 (K): CB 32.258 32.258 31.723 0.535 RESID 51 (K): H 8.253 8.253 8.357 -0.104 RESID 52 (K): N 117.572 117.572 119.224 -1.652 RESID 52 (K): HA 4.168 4.168 4.092 0.076 RESID 52 (K): C 179.248 179.248 178.648 0.600 RESID 52 (K): CA 59.014 59.014 59.004 0.010 RESID 52 (K): CB 32.180 32.180 32.340 -0.160 RESID 52 (K): H 7.629 7.629 7.708 -0.079 RESID 53 (V): N 119.059 119.059 118.793 0.266 RESID 53 (V): HA 3.792 3.792 3.684 0.108 RESID 53 (V): C 177.987 177.987 177.670 0.317 RESID 53 (V): CA 66.031 66.031 66.642 -0.611 RESID 53 (V): CB 31.371 31.371 31.762 -0.392 RESID 53 (V): H 7.638 7.638 7.273 0.365 RESID 54 (E): N 120.388 120.388 119.377 1.011 RESID 54 (E): HA 3.844 3.844 3.920 -0.076 RESID 54 (E): C 179.624 179.624 178.963 0.661 RESID 54 (E): CA 60.241 60.241 59.784 0.457 RESID 54 (E): CB 29.818 29.818 29.174 0.644 RESID 54 (E): H 8.603 8.603 7.619 0.984 RESID 55 (E): N 118.533 118.533 118.942 -0.409 RESID 55 (E): HA 4.089 4.089 4.054 0.035 RESID 55 (E): C 179.158 179.158 178.955 0.203 RESID 55 (E): CA 59.334 59.334 59.117 0.217 RESID 55 (E): CB 29.337 29.337 29.500 -0.163 RESID 55 (E): H 7.904 7.904 7.586 0.318 RESID 56 (E): N 120.258 120.258 119.597 0.661 RESID 56 (E): HA 4.100 4.100 4.043 0.057 RESID 56 (E): C 179.867 179.867 179.261 0.606 RESID 56 (E): CA 59.663 59.663 59.145 0.518 RESID 56 (E): CB 30.050 30.050 29.421 0.629 RESID 56 (E): H 7.902 7.902 7.412 0.490 RESID 57 (V): N 121.168 121.168 120.154 1.014 RESID 57 (V): HA 3.568 3.568 3.570 -0.002 RESID 57 (V): C 176.994 176.994 177.397 -0.403 RESID 57 (V): CA 66.896 66.896 64.686 2.211 RESID 57 (V): CB 31.527 31.527 31.452 0.075 RESID 57 (V): H 8.613 8.613 7.522 1.091 RESID 58 (K): N 120.234 120.234 118.271 1.963 RESID 58 (K): HA 4.202 4.202 3.938 0.264 RESID 58 (K): C 179.131 179.131 178.845 0.286 RESID 58 (K): CA 59.587 59.587 59.647 -0.060 RESID 58 (K): CB 32.291 32.291 32.112 0.179 RESID 58 (K): H 7.810 7.810 7.469 0.341 RESID 59 (K): N 118.301 118.301 118.666 -0.365 RESID 59 (K): HA 4.093 4.093 4.021 0.072 RESID 59 (K): C 179.281 179.281 178.514 0.767 RESID 59 (K): CA 59.428 59.428 59.076 0.352 RESID 59 (K): CB 32.379 32.379 32.054 0.325 RESID 59 (K): H 7.876 7.876 7.365 0.511 RESID 60 (L): N 121.224 121.224 120.161 1.063 RESID 60 (L): HA 4.234 4.234 3.964 0.270 RESID 60 (L): C 178.636 178.636 178.714 -0.078 RESID 60 (L): CA 58.157 58.157 57.789 0.368 RESID 60 (L): CB 41.634 41.634 41.267 0.367 RESID 60 (L): H 7.893 7.893 7.564 0.329 RESID 61 (E): N 118.660 118.660 117.923 0.737 RESID 61 (E): HA 3.799 3.799 4.052 -0.253 RESID 61 (E): C 179.094 179.094 178.757 0.337 RESID 61 (E): CA 60.272 60.272 59.167 1.105 RESID 61 (E): CB 30.003 30.003 28.758 1.245 RESID 61 (E): H 8.644 8.644 7.778 0.866 RESID 62 (E): N 117.555 117.555 119.477 -1.922 RESID 62 (E): HA 3.996 3.996 4.015 -0.019 RESID 62 (E): C 178.940 178.940 179.051 -0.111 RESID 62 (E): CA 59.168 59.168 59.375 -0.207 RESID 62 (E): CB 29.547 29.547 29.272 0.275 RESID 62 (E): H 7.995 7.995 7.557 0.438 RESID 63 (E): N 119.097 119.097 118.192 0.905 RESID 63 (E): HA 4.029 4.029 4.144 -0.115 RESID 63 (E): C 179.890 179.890 178.989 0.901 RESID 63 (E): CA 59.341 59.341 58.855 0.485 RESID 63 (E): CB 29.667 29.667 29.254 0.413 RESID 63 (E): H 7.983 7.983 7.678 0.305 RESID 64 (I): N 118.247 118.247 119.177 -0.930 RESID 64 (I): HA 3.720 3.720 3.836 -0.116 RESID 64 (I): C 177.858 177.858 177.988 -0.130 RESID 64 (I): CA 64.496 64.496 64.293 0.203 RESID 64 (I): CB 37.981 37.981 37.444 0.537 RESID 64 (I): H 8.261 8.261 7.236 1.025 RESID 65 (K): N 118.693 118.693 117.635 1.058 RESID 65 (K): HA 4.098 4.098 4.169 -0.071 RESID 65 (K): C 177.244 177.244 177.553 -0.309 RESID 65 (K): CA 58.653 58.653 58.452 0.201 RESID 65 (K): CB 32.705 32.705 32.316 0.389 RESID 65 (K): H 7.661 7.661 7.604 0.057 RESID 66 (K): N 116.933 116.933 117.706 -0.773 RESID 66 (K): HA 4.338 4.338 4.187 0.151 RESID 66 (K): C 176.011 176.011 177.225 -1.214 RESID 66 (K): CA 56.459 56.459 57.602 -1.143 RESID 66 (K): CB 33.131 33.131 33.176 -0.045 RESID 66 (K): H 7.261 7.261 7.633 -0.372 N HA C CA CB H RESID 3 (R): 2.104 0.013 0.076 0.247 1.417 0.467 RESID 4 (V): -0.793 -0.019 -0.614 -0.154 0.123 0.144 RESID 5 (K): 1.842 0.203 0.322 -0.104 0.395 -0.609 RESID 6 (A): -1.651 0.115 1.078 -0.133 0.221 0.423 RESID 7 (L): 1.165 0.105 -0.155 -0.278 1.001 0.100 RESID 8 (E): 1.505 -0.203 0.936 0.693 0.707 0.557 RESID 9 (E): -0.866 -0.014 0.721 -0.094 -0.013 0.489 RESID 10 (K): 1.894 0.053 0.310 0.186 0.298 0.374 RESID 11 (V): -1.765 0.003 0.658 0.115 -0.009 0.778 RESID 12 (K): 3.537 0.329 0.794 -0.067 -0.058 0.762 RESID 13 (A): -0.520 0.193 0.380 -0.155 -0.160 0.386 RESID 14 (L): -0.248 0.223 -0.506 -0.694 0.792 0.392 RESID 15 (E): 1.809 -0.020 -0.253 0.994 0.608 0.555 RESID 16 (E): -1.272 -0.033 0.455 -0.126 0.326 0.111 RESID 17 (K): -0.631 -0.007 0.149 -0.296 0.364 0.014 RESID 18 (V): -1.971 -0.211 0.509 0.438 0.484 0.597 RESID 19 (K): 0.973 -0.252 0.064 0.405 0.536 0.610 RESID 20 (A): -1.164 0.088 -0.880 -1.309 0.393 -0.245 RESID 21 (L): 3.968 -0.027 0.382 -0.115 0.559 0.141 RESID 22 (G): 3.075 ----- 0.981 0.545 ----- 0.821 RESID 23 (G): 2.511 ----- 1.351 -0.165 ----- -0.016 RESID 24 (G): -2.042 ----- 0.486 -0.439 ----- 0.265 RESID 25 (G): -5.026 ----- 1.300 1.780 ----- 0.628 RESID 26 (R): -0.643 0.165 -0.423 -1.218 -0.318 0.399 RESID 27 (I): 0.804 -0.016 -0.368 -1.516 -0.305 -0.438 RESID 28 (E): 0.505 -0.020 0.390 -0.342 -0.253 -0.552 RESID 29 (E): -0.955 0.060 0.321 0.282 0.194 -0.781 RESID 30 (L): 0.426 0.094 0.327 -0.284 -0.366 0.127 RESID 31 (K): 1.862 -0.274 0.188 1.522 0.463 0.709 RESID 32 (K): -0.159 0.105 0.391 0.012 0.133 0.263 RESID 33 (K): 1.085 0.134 0.230 -0.158 -0.480 0.499 RESID 34 (Y): 0.374 -0.035 -1.517 -0.759 -0.199 1.037 RESID 35 (E): 1.530 -0.249 0.736 -0.262 0.240 0.287 RESID 36 (E): -0.067 -0.076 0.330 -0.105 0.104 0.453 RESID 37 (L): 1.197 0.000 -0.852 -0.062 0.354 0.854 RESID 38 (K): 0.389 -0.276 0.028 0.300 -0.295 0.607 RESID 39 (K): -0.146 -0.035 -0.120 -0.060 0.275 -0.105 RESID 40 (K): -1.313 0.007 0.573 -0.188 -0.061 0.518 RESID 41 (I): -0.313 -0.081 0.138 -0.143 0.021 0.623 RESID 42 (E): 1.977 0.028 1.228 -0.067 -0.370 0.190 RESID 43 (E): 0.688 0.072 0.893 -0.063 -0.366 0.134 RESID 44 (L): 0.886 0.136 1.996 0.734 0.084 0.486 RESID 45 (G): -1.289 ----- 0.719 1.401 ----- -0.249 RESID 46 (G): -1.620 ----- -0.099 0.781 ----- 0.070 RESID 47 (G): 2.634 ----- 0.212 0.413 ----- -0.183 RESID 48 (G): -0.592 ----- -0.978 0.118 ----- -0.113 RESID 49 (E): -0.519 0.028 -1.092 -0.649 -0.247 0.166 RESID 50 (V): 2.927 0.138 -0.572 -0.895 0.862 -0.028 RESID 51 (K): 1.053 -0.162 -0.240 0.083 0.535 -0.104 RESID 52 (K): -1.652 0.076 0.600 0.010 -0.160 -0.079 RESID 53 (V): 0.266 0.108 0.317 -0.611 -0.392 0.365 RESID 54 (E): 1.011 -0.076 0.661 0.457 0.644 0.984 RESID 55 (E): -0.409 0.035 0.203 0.217 -0.163 0.318 RESID 56 (E): 0.661 0.057 0.606 0.518 0.629 0.490 RESID 57 (V): 1.014 -0.002 -0.403 2.211 0.075 1.091 RESID 58 (K): 1.963 0.264 0.286 -0.060 0.179 0.341 RESID 59 (K): -0.365 0.072 0.767 0.352 0.325 0.511 RESID 60 (L): 1.063 0.270 -0.078 0.368 0.367 0.329 RESID 61 (E): 0.737 -0.253 0.337 1.105 1.245 0.866 RESID 62 (E): -1.922 -0.019 -0.111 -0.207 0.275 0.438 RESID 63 (E): 0.905 -0.115 0.901 0.485 0.413 0.305 RESID 64 (I): -0.930 -0.116 -0.130 0.203 0.537 1.025 RESID 65 (K): 1.058 -0.071 -0.309 0.201 0.389 0.057 RESID 66 (K): -0.773 0.151 -1.214 -1.143 -0.045 -0.372 DATA CS_STAT_INFO N RMS: 1.608 ppm Count: 64 Average Difference: -0.309 +/- 1.590 ppm DATA CS_STAT_INFO HA RMS: 0.166 ppm Count: 73 Average Difference: -0.046 +/- 0.160 ppm DATA CS_STAT_INFO C RMS: 0.683 ppm Count: 64 Average Difference: -0.210 +/- 0.655 ppm DATA CS_STAT_INFO CA RMS: 0.671 ppm Count: 65 Average Difference: -0.054 +/- 0.674 ppm DATA CS_STAT_INFO CB RMS: 0.468 ppm Count: 56 Average Difference: -0.220 +/- 0.417 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 64 Average Difference: -0.301 +/- 0.408 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.560 4.560 4.142 0.418 RESID 2 (S): CA 58.366 58.366 60.413 -2.047 RESID 3 (R): N 125.213 125.213 120.524 4.689 RESID 3 (R): HA 4.266 4.266 4.216 0.050 RESID 3 (R): C 178.381 178.381 178.217 0.164 RESID 3 (R): CA 58.396 58.396 58.773 -0.377 RESID 3 (R): CB 30.655 30.655 29.958 0.697 RESID 3 (R): H 8.874 8.874 8.418 0.456 RESID 4 (V): N 119.320 119.320 119.950 -0.630 RESID 4 (V): HA 3.798 3.798 3.824 -0.026 RESID 4 (V): C 177.004 177.004 177.743 -0.739 RESID 4 (V): CA 65.515 65.515 65.688 -0.173 RESID 4 (V): CB 31.803 31.803 31.105 0.698 RESID 4 (V): H 8.112 8.112 7.739 0.373 RESID 5 (K): N 122.279 122.279 120.987 1.292 RESID 5 (K): HA 4.162 4.162 4.050 0.112 RESID 5 (K): C 178.547 178.547 178.291 0.256 RESID 5 (K): CA 58.758 58.758 58.834 -0.076 RESID 5 (K): CB 32.010 32.010 31.748 0.262 RESID 5 (K): H 7.847 7.847 8.293 -0.446 RESID 6 (A): N 120.295 120.295 121.652 -1.357 RESID 6 (A): HA 4.211 4.211 4.040 0.171 RESID 6 (A): C 180.834 180.834 179.202 1.632 RESID 6 (A): CA 54.903 54.903 55.225 -0.322 RESID 6 (A): CB 18.132 18.132 18.100 0.032 RESID 6 (A): H 7.975 7.975 7.633 0.342 RESID 7 (L): N 119.570 119.570 118.519 1.051 RESID 7 (L): HA 4.172 4.172 4.075 0.097 RESID 7 (L): C 178.431 178.431 178.770 -0.339 RESID 7 (L): CA 57.679 57.679 57.816 -0.137 RESID 7 (L): CB 42.035 42.035 41.089 0.946 RESID 7 (L): H 7.650 7.650 7.509 0.141 RESID 8 (E): N 119.934 119.934 118.480 1.454 RESID 8 (E): HA 3.859 3.859 4.081 -0.222 RESID 8 (E): C 179.534 179.534 178.398 1.136 RESID 8 (E): CA 60.037 60.037 59.323 0.714 RESID 8 (E): CB 29.467 29.467 28.781 0.686 RESID 8 (E): H 8.411 8.411 7.873 0.538 RESID 9 (E): N 118.234 118.234 119.036 -0.802 RESID 9 (E): HA 4.060 4.060 4.051 0.009 RESID 9 (E): C 179.596 179.596 178.934 0.662 RESID 9 (E): CA 59.330 59.330 59.327 0.003 RESID 9 (E): CB 29.418 29.418 29.284 0.134 RESID 9 (E): H 8.206 8.206 7.717 0.489 RESID 10 (K): N 121.042 121.042 118.971 2.071 RESID 10 (K): HA 4.183 4.183 4.148 0.035 RESID 10 (K): C 179.380 179.380 179.080 0.300 RESID 10 (K): CA 59.325 59.325 59.106 0.219 RESID 10 (K): CB 32.409 32.409 32.140 0.269 RESID 10 (K): H 7.931 7.931 7.562 0.369 RESID 11 (V): N 118.662 118.662 120.129 -1.467 RESID 11 (V): HA 3.814 3.814 3.814 0.000 RESID 11 (V): C 178.845 178.845 178.162 0.683 RESID 11 (V): CA 66.988 66.988 66.252 0.736 RESID 11 (V): CB 31.654 31.654 31.646 0.008 RESID 11 (V): H 8.371 8.371 7.585 0.786 RESID 12 (K): N 123.188 123.188 119.519 3.669 RESID 12 (K): HA 4.226 4.226 3.989 0.237 RESID 12 (K): C 179.098 179.098 178.321 0.777 RESID 12 (K): CA 59.483 59.483 58.872 0.611 RESID 12 (K): CB 32.206 32.206 32.166 0.040 RESID 12 (K): H 8.276 8.276 7.528 0.748 RESID 13 (A): N 121.169 121.169 121.779 -0.610 RESID 13 (A): HA 4.258 4.258 4.070 0.188 RESID 13 (A): C 180.169 180.169 179.754 0.415 RESID 13 (A): CA 54.636 54.636 54.825 -0.189 RESID 13 (A): CB 18.107 18.107 18.239 -0.132 RESID 13 (A): H 7.829 7.829 7.449 0.380 RESID 14 (L): N 118.104 118.104 118.786 -0.682 RESID 14 (L): HA 4.156 4.156 3.956 0.200 RESID 14 (L): C 177.614 177.614 178.060 -0.446 RESID 14 (L): CA 56.605 56.605 57.083 -0.478 RESID 14 (L): CB 42.795 42.795 42.056 0.739 RESID 14 (L): H 7.781 7.781 7.462 0.319 RESID 15 (E): N 120.632 120.632 119.327 1.305 RESID 15 (E): HA 3.367 3.367 3.385 -0.018 RESID 15 (E): C 178.243 178.243 178.428 -0.185 RESID 15 (E): CA 60.586 60.586 59.771 0.815 RESID 15 (E): CB 29.829 29.829 29.285 0.544 RESID 15 (E): H 7.873 7.873 7.413 0.460 RESID 16 (E): N 115.775 115.775 117.165 -1.390 RESID 16 (E): HA 3.959 3.959 3.969 -0.010 RESID 16 (E): C 179.006 179.006 178.560 0.446 RESID 16 (E): CA 59.092 59.092 59.249 -0.158 RESID 16 (E): CB 29.353 29.353 29.122 0.231 RESID 16 (E): H 7.926 7.926 7.857 0.069 RESID 17 (K): N 118.801 118.801 119.361 -0.560 RESID 17 (K): HA 4.094 4.094 4.070 0.024 RESID 17 (K): C 178.853 178.853 178.600 0.253 RESID 17 (K): CA 58.471 58.471 58.622 -0.151 RESID 17 (K): CB 32.362 32.362 31.921 0.441 RESID 17 (K): H 7.518 7.518 7.477 0.041 RESID 18 (V): N 118.034 118.034 120.175 -2.141 RESID 18 (V): HA 3.512 3.512 3.615 -0.103 RESID 18 (V): C 178.362 178.362 177.594 0.768 RESID 18 (V): CA 66.019 66.019 66.531 -0.512 RESID 18 (V): CB 31.649 31.649 31.547 0.102 RESID 18 (V): H 8.048 8.048 7.422 0.626 RESID 19 (K): N 118.427 118.427 117.493 0.934 RESID 19 (K): HA 4.010 4.010 4.047 -0.037 RESID 19 (K): C 177.706 177.706 177.340 0.366 RESID 19 (K): CA 58.985 58.985 58.711 0.274 RESID 19 (K): CB 32.424 32.424 32.002 0.422 RESID 19 (K): H 8.008 8.008 7.436 0.572 RESID 20 (A): N 119.177 119.177 120.384 -1.207 RESID 20 (A): HA 4.316 4.316 4.345 -0.029 RESID 20 (A): C 178.269 178.269 178.637 -0.368 RESID 20 (A): CA 52.631 52.631 52.674 -0.043 RESID 20 (A): CB 19.133 19.133 19.253 -0.120 RESID 20 (A): H 7.259 7.259 7.443 -0.184 RESID 21 (L): N 118.596 118.596 116.557 2.039 RESID 21 (L): HA 4.261 4.261 4.253 0.008 RESID 21 (L): C 177.732 177.732 177.416 0.316 RESID 21 (L): CA 55.657 55.657 56.265 -0.608 RESID 21 (L): CB 43.133 43.133 42.501 0.632 RESID 21 (L): H 7.373 7.373 7.288 0.085 RESID 22 (G): N 107.926 107.926 105.585 2.341 RESID 22 (G): C 173.362 173.362 172.479 0.883 RESID 22 (G): CA 45.197 45.197 45.272 -0.075 RESID 22 (G): H 8.144 8.144 7.492 0.652 RESID 23 (G): N 108.242 108.242 106.985 1.257 RESID 23 (G): C 174.110 174.110 173.031 1.079 RESID 23 (G): CA 44.684 44.684 45.294 -0.610 RESID 23 (G): H 8.157 8.157 7.948 0.209 RESID 24 (G): N 106.969 106.969 109.296 -2.327 RESID 24 (G): C 175.172 175.172 174.868 0.304 RESID 24 (G): CA 44.439 44.439 45.032 -0.593 RESID 24 (G): H 8.466 8.466 7.864 0.602 RESID 25 (G): N 108.946 108.946 107.423 1.523 RESID 25 (G): C 176.321 176.321 176.027 0.294 RESID 25 (G): CA 47.099 47.099 46.135 0.964 RESID 25 (G): H 8.618 8.618 8.351 0.267 RESID 26 (R): N 123.559 123.559 120.794 2.765 RESID 26 (R): HA 4.279 4.279 4.430 -0.151 RESID 26 (R): C 178.076 178.076 178.154 -0.078 RESID 26 (R): CA 57.915 57.915 58.292 -0.377 RESID 26 (R): CB 29.910 29.910 30.288 -0.378 RESID 26 (R): H 8.789 8.789 8.404 0.385 RESID 27 (I): N 118.726 118.726 118.836 -0.110 RESID 27 (I): HA 3.786 3.786 3.877 -0.091 RESID 27 (I): C 177.639 177.639 178.227 -0.588 RESID 27 (I): CA 63.624 63.624 63.300 0.324 RESID 27 (I): CB 36.955 36.955 36.661 0.294 RESID 27 (I): H 7.762 7.762 8.073 -0.311 RESID 28 (E): N 119.843 119.843 119.148 0.695 RESID 28 (E): HA 4.013 4.013 4.035 -0.022 RESID 28 (E): C 179.447 179.447 178.998 0.449 RESID 28 (E): CA 59.583 59.583 59.678 -0.095 RESID 28 (E): CB 29.060 29.060 29.384 -0.324 RESID 28 (E): H 7.867 7.867 7.750 0.117 RESID 29 (E): N 118.447 118.447 119.294 -0.847 RESID 29 (E): HA 4.087 4.087 4.063 0.024 RESID 29 (E): C 179.310 179.310 178.888 0.422 RESID 29 (E): CA 59.280 59.280 58.721 0.559 RESID 29 (E): CB 29.336 29.336 28.841 0.495 RESID 29 (E): H 7.755 7.755 7.694 0.061 RESID 30 (L): N 121.135 121.135 120.813 0.322 RESID 30 (L): HA 4.096 4.096 4.004 0.092 RESID 30 (L): C 178.928 178.928 178.715 0.213 RESID 30 (L): CA 58.105 58.105 58.264 -0.159 RESID 30 (L): CB 41.680 41.680 42.097 -0.417 RESID 30 (L): H 7.785 7.785 7.597 0.188 RESID 31 (K): N 119.130 119.130 117.802 1.328 RESID 31 (K): HA 3.870 3.870 4.100 -0.230 RESID 31 (K): C 179.104 179.104 178.987 0.117 RESID 31 (K): CA 60.716 60.716 59.388 1.329 RESID 31 (K): CB 32.256 32.256 31.858 0.399 RESID 31 (K): H 8.413 8.413 7.589 0.824 RESID 32 (K): N 119.200 119.200 119.823 -0.623 RESID 32 (K): HA 4.102 4.102 3.999 0.103 RESID 32 (K): C 179.420 179.420 179.047 0.373 RESID 32 (K): CA 59.457 59.457 59.674 -0.217 RESID 32 (K): CB 32.266 32.266 32.132 0.134 RESID 32 (K): H 7.826 7.826 7.537 0.289 RESID 33 (K): N 120.322 120.322 119.037 1.285 RESID 33 (K): HA 4.163 4.163 4.043 0.120 RESID 33 (K): C 179.174 179.174 178.615 0.559 RESID 33 (K): CA 58.748 58.748 59.083 -0.335 RESID 33 (K): CB 31.739 31.739 32.349 -0.609 RESID 33 (K): H 8.003 8.003 7.491 0.512 RESID 34 (Y): N 120.223 120.223 119.557 0.666 RESID 34 (Y): HA 4.056 4.056 4.103 -0.047 RESID 34 (Y): C 176.356 176.356 178.055 -1.699 RESID 34 (Y): CA 61.055 61.055 61.658 -0.603 RESID 34 (Y): CB 38.027 38.027 38.325 -0.298 RESID 34 (Y): H 8.614 8.614 7.566 1.048 RESID 35 (E): N 118.813 118.813 117.397 1.416 RESID 35 (E): HA 3.725 3.725 3.936 -0.211 RESID 35 (E): C 179.787 179.787 178.722 1.065 RESID 35 (E): CA 59.439 59.439 59.773 -0.334 RESID 35 (E): CB 29.128 29.128 29.000 0.128 RESID 35 (E): H 8.103 8.103 7.860 0.243 RESID 36 (E): N 119.670 119.670 119.711 -0.041 RESID 36 (E): HA 4.014 4.014 4.079 -0.065 RESID 36 (E): C 179.295 179.295 178.956 0.339 RESID 36 (E): CA 59.263 59.263 59.175 0.088 RESID 36 (E): CB 29.569 29.569 29.532 0.037 RESID 36 (E): H 8.028 8.028 7.681 0.347 RESID 37 (L): N 121.416 121.416 119.886 1.530 RESID 37 (L): HA 4.019 4.019 3.993 0.026 RESID 37 (L): C 178.277 178.277 179.052 -0.775 RESID 37 (L): CA 57.840 57.840 58.024 -0.184 RESID 37 (L): CB 41.629 41.629 41.442 0.187 RESID 37 (L): H 8.176 8.176 7.390 0.786 RESID 38 (K): N 118.998 118.998 118.145 0.853 RESID 38 (K): HA 3.660 3.660 3.938 -0.278 RESID 38 (K): C 178.923 178.923 179.233 -0.310 RESID 38 (K): CA 60.400 60.400 59.736 0.664 RESID 38 (K): CB 32.062 32.062 31.975 0.087 RESID 38 (K): H 8.260 8.260 7.632 0.628 RESID 39 (K): N 118.070 118.070 118.458 -0.388 RESID 39 (K): HA 4.080 4.080 4.078 0.002 RESID 39 (K): C 178.687 178.687 178.792 -0.105 RESID 39 (K): CA 58.936 58.936 59.254 -0.318 RESID 39 (K): CB 32.149 32.149 32.386 -0.237 RESID 39 (K): H 7.380 7.380 7.542 -0.162 RESID 40 (K): N 118.894 118.894 119.632 -0.738 RESID 40 (K): HA 4.059 4.059 4.076 -0.017 RESID 40 (K): C 179.758 179.758 179.233 0.525 RESID 40 (K): CA 59.062 59.062 59.282 -0.220 RESID 40 (K): CB 32.388 32.388 32.240 0.148 RESID 40 (K): H 7.919 7.919 7.371 0.548 RESID 41 (I): N 118.270 118.270 118.700 -0.430 RESID 41 (I): HA 3.697 3.697 3.785 -0.088 RESID 41 (I): C 178.211 178.211 178.062 0.149 RESID 41 (I): CA 64.714 64.714 64.702 0.012 RESID 41 (I): CB 37.839 37.839 37.695 0.144 RESID 41 (I): H 8.199 8.199 7.536 0.663 RESID 42 (E): N 120.117 120.117 118.624 1.493 RESID 42 (E): HA 4.091 4.091 4.038 0.053 RESID 42 (E): C 178.736 178.736 177.432 1.304 RESID 42 (E): CA 58.880 58.880 59.081 -0.202 RESID 42 (E): CB 29.391 29.391 29.831 -0.440 RESID 42 (E): H 7.738 7.738 7.491 0.247 RESID 43 (E): N 117.194 117.194 116.266 0.928 RESID 43 (E): HA 4.299 4.299 4.158 0.141 RESID 43 (E): C 177.658 177.658 176.879 0.779 RESID 43 (E): CA 56.793 56.793 57.169 -0.376 RESID 43 (E): CB 29.933 29.933 29.932 0.001 RESID 43 (E): H 7.698 7.698 7.629 0.069 RESID 44 (L): N 120.812 120.812 121.536 -0.724 RESID 44 (L): HA 4.239 4.239 4.119 0.120 RESID 44 (L): C 178.682 178.682 176.733 1.949 RESID 44 (L): CA 56.496 56.496 55.296 1.200 RESID 44 (L): CB 42.647 42.647 41.960 0.687 RESID 44 (L): H 7.593 7.593 7.157 0.436 RESID 45 (G): N 108.681 108.681 111.470 -2.789 RESID 45 (G): C 174.957 174.957 174.399 0.558 RESID 45 (G): CA 46.086 46.086 45.336 0.750 RESID 45 (G): H 8.234 8.234 8.304 -0.070 RESID 46 (G): N 108.057 108.057 109.861 -1.804 RESID 46 (G): C 174.777 174.777 173.484 1.293 RESID 46 (G): CA 45.364 45.364 44.710 0.654 RESID 46 (G): H 8.182 8.182 8.219 -0.037 RESID 47 (G): N 108.494 108.494 106.856 1.638 RESID 47 (G): C 174.572 174.572 173.789 0.783 RESID 47 (G): CA 45.155 45.155 44.774 0.381 RESID 47 (G): H 8.087 8.087 8.113 -0.026 RESID 48 (G): N 108.285 108.285 110.285 -2.000 RESID 48 (G): C 174.495 174.495 175.063 -0.568 RESID 48 (G): CA 45.454 45.454 46.255 -0.801 RESID 48 (G): H 8.323 8.323 8.010 0.313 RESID 49 (E): N 121.070 121.070 122.874 -1.804 RESID 49 (E): HA 4.417 4.417 4.336 0.081 RESID 49 (E): C 177.226 177.226 178.140 -0.914 RESID 49 (E): CA 56.571 56.571 57.337 -0.766 RESID 49 (E): CB 29.666 29.666 29.341 0.325 RESID 49 (E): H 8.483 8.483 8.662 -0.179 RESID 50 (V): N 121.794 121.794 115.733 6.061 RESID 50 (V): HA 3.781 3.781 3.719 0.062 RESID 50 (V): C 176.860 176.860 177.820 -0.960 RESID 50 (V): CA 65.080 65.080 65.595 -0.515 RESID 50 (V): CB 32.253 32.253 31.050 1.202 RESID 50 (V): H 8.068 8.068 7.965 0.103 RESID 51 (K): N 120.593 120.593 118.808 1.785 RESID 51 (K): HA 4.207 4.207 4.408 -0.201 RESID 51 (K): C 178.667 178.667 179.065 -0.398 RESID 51 (K): CA 59.335 59.335 58.987 0.348 RESID 51 (K): CB 32.258 32.258 32.007 0.251 RESID 51 (K): H 8.253 8.253 7.454 0.799 RESID 52 (K): N 117.572 117.572 120.196 -2.624 RESID 52 (K): HA 4.168 4.168 4.067 0.101 RESID 52 (K): C 179.248 179.248 178.790 0.458 RESID 52 (K): CA 59.014 59.014 59.181 -0.167 RESID 52 (K): CB 32.180 32.180 32.398 -0.217 RESID 52 (K): H 7.629 7.629 7.420 0.209 RESID 53 (V): N 119.059 119.059 118.662 0.397 RESID 53 (V): HA 3.792 3.792 3.630 0.162 RESID 53 (V): C 177.987 177.987 177.752 0.235 RESID 53 (V): CA 66.031 66.031 66.622 -0.591 RESID 53 (V): CB 31.371 31.371 31.343 0.028 RESID 53 (V): H 7.638 7.638 7.847 -0.209 RESID 54 (E): N 120.388 120.388 118.866 1.522 RESID 54 (E): HA 3.844 3.844 3.913 -0.069 RESID 54 (E): C 179.624 179.624 178.810 0.814 RESID 54 (E): CA 60.241 60.241 59.996 0.245 RESID 54 (E): CB 29.818 29.818 29.226 0.592 RESID 54 (E): H 8.603 8.603 7.721 0.882 RESID 55 (E): N 118.533 118.533 118.651 -0.118 RESID 55 (E): HA 4.089 4.089 4.068 0.021 RESID 55 (E): C 179.158 179.158 178.776 0.382 RESID 55 (E): CA 59.334 59.334 59.865 -0.531 RESID 55 (E): CB 29.337 29.337 29.224 0.113 RESID 55 (E): H 7.904 7.904 7.686 0.218 RESID 56 (E): N 120.258 120.258 119.040 1.218 RESID 56 (E): HA 4.100 4.100 4.027 0.073 RESID 56 (E): C 179.867 179.867 179.143 0.724 RESID 56 (E): CA 59.663 59.663 59.273 0.390 RESID 56 (E): CB 30.050 30.050 28.988 1.062 RESID 56 (E): H 7.902 7.902 7.511 0.391 RESID 57 (V): N 121.168 121.168 119.984 1.184 RESID 57 (V): HA 3.568 3.568 3.583 -0.015 RESID 57 (V): C 176.994 176.994 177.523 -0.529 RESID 57 (V): CA 66.896 66.896 64.720 2.176 RESID 57 (V): CB 31.527 31.527 31.456 0.071 RESID 57 (V): H 8.613 8.613 7.530 1.083 RESID 58 (K): N 120.234 120.234 118.137 2.097 RESID 58 (K): HA 4.202 4.202 3.969 0.233 RESID 58 (K): C 179.131 179.131 178.958 0.173 RESID 58 (K): CA 59.587 59.587 58.968 0.619 RESID 58 (K): CB 32.291 32.291 31.768 0.523 RESID 58 (K): H 7.810 7.810 7.490 0.320 RESID 59 (K): N 118.301 118.301 118.792 -0.491 RESID 59 (K): HA 4.093 4.093 4.019 0.074 RESID 59 (K): C 179.281 179.281 178.551 0.730 RESID 59 (K): CA 59.428 59.428 59.157 0.271 RESID 59 (K): CB 32.379 32.379 32.065 0.314 RESID 59 (K): H 7.876 7.876 7.429 0.447 RESID 60 (L): N 121.224 121.224 120.180 1.044 RESID 60 (L): HA 4.234 4.234 4.027 0.207 RESID 60 (L): C 178.636 178.636 178.337 0.299 RESID 60 (L): CA 58.157 58.157 57.547 0.610 RESID 60 (L): CB 41.634 41.634 41.110 0.524 RESID 60 (L): H 7.893 7.893 7.671 0.222 RESID 61 (E): N 118.660 118.660 118.307 0.353 RESID 61 (E): HA 3.799 3.799 4.072 -0.273 RESID 61 (E): C 179.094 179.094 178.542 0.552 RESID 61 (E): CA 60.272 60.272 58.971 1.301 RESID 61 (E): CB 30.003 30.003 28.618 1.385 RESID 61 (E): H 8.644 8.644 7.845 0.799 RESID 62 (E): N 117.555 117.555 119.270 -1.715 RESID 62 (E): HA 3.996 3.996 4.000 -0.004 RESID 62 (E): C 178.940 178.940 178.829 0.111 RESID 62 (E): CA 59.168 59.168 59.444 -0.276 RESID 62 (E): CB 29.547 29.547 28.975 0.572 RESID 62 (E): H 7.995 7.995 7.767 0.228 RESID 63 (E): N 119.097 119.097 118.802 0.295 RESID 63 (E): HA 4.029 4.029 4.109 -0.080 RESID 63 (E): C 179.890 179.890 178.797 1.093 RESID 63 (E): CA 59.341 59.341 58.957 0.384 RESID 63 (E): CB 29.667 29.667 28.937 0.730 RESID 63 (E): H 7.983 7.983 7.929 0.054 RESID 64 (I): N 118.247 118.247 117.962 0.285 RESID 64 (I): HA 3.720 3.720 3.885 -0.165 RESID 64 (I): C 177.858 177.858 177.424 0.434 RESID 64 (I): CA 64.496 64.496 64.093 0.403 RESID 64 (I): CB 37.981 37.981 37.495 0.486 RESID 64 (I): H 8.261 8.261 7.217 1.044 RESID 65 (K): N 118.693 118.693 118.135 0.558 RESID 65 (K): HA 4.098 4.098 4.182 -0.084 RESID 65 (K): C 177.244 177.244 177.534 -0.290 RESID 65 (K): CA 58.653 58.653 57.807 0.846 RESID 65 (K): CB 32.705 32.705 31.935 0.770 RESID 65 (K): H 7.661 7.661 7.547 0.114 RESID 66 (K): N 116.933 116.933 116.970 -0.037 RESID 66 (K): HA 4.338 4.338 4.118 0.220 RESID 66 (K): C 176.011 176.011 177.317 -1.306 RESID 66 (K): CA 56.459 56.459 57.882 -1.423 RESID 66 (K): CB 33.131 33.131 32.775 0.356 RESID 66 (K): H 7.261 7.261 7.532 -0.271 N HA C CA CB H RESID 3 (R): 4.689 0.050 0.164 -0.377 0.697 0.456 RESID 4 (V): -0.630 -0.026 -0.739 -0.173 0.698 0.373 RESID 5 (K): 1.292 0.112 0.256 -0.076 0.262 -0.446 RESID 6 (A): -1.357 0.171 1.632 -0.322 0.032 0.342 RESID 7 (L): 1.051 0.097 -0.339 -0.137 0.946 0.141 RESID 8 (E): 1.454 -0.222 1.136 0.714 0.686 0.538 RESID 9 (E): -0.802 0.009 0.662 0.003 0.134 0.489 RESID 10 (K): 2.071 0.035 0.300 0.219 0.269 0.369 RESID 11 (V): -1.467 0.000 0.683 0.736 0.008 0.786 RESID 12 (K): 3.669 0.237 0.777 0.611 0.040 0.748 RESID 13 (A): -0.610 0.188 0.415 -0.189 -0.132 0.380 RESID 14 (L): -0.682 0.200 -0.446 -0.478 0.739 0.319 RESID 15 (E): 1.305 -0.018 -0.185 0.815 0.544 0.460 RESID 16 (E): -1.390 -0.010 0.446 -0.158 0.231 0.069 RESID 17 (K): -0.560 0.024 0.253 -0.151 0.441 0.041 RESID 18 (V): -2.141 -0.103 0.768 -0.512 0.102 0.626 RESID 19 (K): 0.934 -0.037 0.366 0.274 0.422 0.572 RESID 20 (A): -1.207 -0.029 -0.368 -0.043 -0.120 -0.184 RESID 21 (L): 2.039 0.008 0.316 -0.608 0.632 0.085 RESID 22 (G): 2.341 ----- 0.883 -0.075 ----- 0.652 RESID 23 (G): 1.257 ----- 1.079 -0.610 ----- 0.209 RESID 24 (G): -2.327 ----- 0.304 -0.593 ----- 0.602 RESID 25 (G): 1.523 ----- 0.294 0.964 ----- 0.267 RESID 26 (R): 2.765 -0.151 -0.078 -0.377 -0.378 0.385 RESID 27 (I): -0.110 -0.091 -0.588 0.324 0.294 -0.311 RESID 28 (E): 0.695 -0.022 0.449 -0.095 -0.324 0.117 RESID 29 (E): -0.847 0.024 0.422 0.559 0.495 0.061 RESID 30 (L): 0.322 0.092 0.213 -0.159 -0.417 0.188 RESID 31 (K): 1.328 -0.230 0.117 1.329 0.399 0.824 RESID 32 (K): -0.623 0.103 0.373 -0.217 0.134 0.289 RESID 33 (K): 1.285 0.120 0.559 -0.335 -0.609 0.512 RESID 34 (Y): 0.666 -0.047 -1.699 -0.603 -0.298 1.048 RESID 35 (E): 1.416 -0.211 1.065 -0.334 0.128 0.243 RESID 36 (E): -0.041 -0.065 0.339 0.088 0.037 0.347 RESID 37 (L): 1.530 0.026 -0.775 -0.184 0.187 0.786 RESID 38 (K): 0.853 -0.278 -0.310 0.664 0.087 0.628 RESID 39 (K): -0.388 0.002 -0.105 -0.318 -0.237 -0.162 RESID 40 (K): -0.738 -0.017 0.525 -0.220 0.148 0.548 RESID 41 (I): -0.430 -0.088 0.149 0.012 0.144 0.663 RESID 42 (E): 1.493 0.053 1.304 -0.202 -0.440 0.247 RESID 43 (E): 0.928 0.141 0.779 -0.376 0.001 0.069 RESID 44 (L): -0.724 0.120 1.949 1.200 0.687 0.436 RESID 45 (G): -2.789 ----- 0.558 0.750 ----- -0.070 RESID 46 (G): -1.804 ----- 1.293 0.654 ----- -0.037 RESID 47 (G): 1.638 ----- 0.783 0.381 ----- -0.026 RESID 48 (G): -2.000 ----- -0.568 -0.801 ----- 0.313 RESID 49 (E): -1.804 0.081 -0.914 -0.766 0.325 -0.179 RESID 50 (V): 6.061 0.062 -0.960 -0.515 1.202 0.103 RESID 51 (K): 1.785 -0.201 -0.398 0.348 0.251 0.799 RESID 52 (K): -2.624 0.101 0.458 -0.167 -0.217 0.209 RESID 53 (V): 0.397 0.162 0.235 -0.591 0.028 -0.209 RESID 54 (E): 1.522 -0.069 0.814 0.245 0.592 0.882 RESID 55 (E): -0.118 0.021 0.382 -0.531 0.113 0.218 RESID 56 (E): 1.218 0.073 0.724 0.390 1.062 0.391 RESID 57 (V): 1.184 -0.015 -0.529 2.176 0.071 1.083 RESID 58 (K): 2.097 0.233 0.173 0.619 0.523 0.320 RESID 59 (K): -0.491 0.074 0.730 0.271 0.314 0.447 RESID 60 (L): 1.044 0.207 0.299 0.610 0.524 0.222 RESID 61 (E): 0.353 -0.273 0.552 1.301 1.385 0.799 RESID 62 (E): -1.715 -0.004 0.111 -0.276 0.572 0.228 RESID 63 (E): 0.295 -0.080 1.093 0.384 0.730 0.054 RESID 64 (I): 0.285 -0.165 0.434 0.403 0.486 1.044 RESID 65 (K): 0.558 -0.084 -0.290 0.846 0.770 0.114 RESID 66 (K): -0.037 0.220 -1.306 -1.423 0.356 -0.271 DATA CS_STAT_INFO N RMS: 1.703 ppm Count: 64 Average Difference: -0.389 +/- 1.671 ppm DATA CS_STAT_INFO HA RMS: 0.135 ppm Count: 73 Average Difference: -0.023 +/- 0.134 ppm DATA CS_STAT_INFO C RMS: 0.722 ppm Count: 64 Average Difference: -0.266 +/- 0.677 ppm DATA CS_STAT_INFO CA RMS: 0.663 ppm Count: 65 Average Difference: -0.044 +/- 0.667 ppm DATA CS_STAT_INFO CB RMS: 0.499 ppm Count: 56 Average Difference: -0.281 +/- 0.416 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 64 Average Difference: -0.332 +/- 0.345 ppm