For BMRB entry 18703: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.246 4.246 4.487 -0.241 RESID 3 (R): C 178.379 178.379 177.349 1.030 RESID 3 (R): CA 58.367 58.367 57.017 1.350 RESID 3 (R): CB 30.691 30.691 30.859 -0.168 RESID 3 (R): H 7.905 7.905 7.830 0.075 RESID 4 (V): N 118.966 118.966 121.003 -2.037 RESID 4 (V): HA 3.803 3.803 3.941 -0.138 RESID 4 (V): C 176.968 176.968 177.118 -0.150 RESID 4 (V): CA 65.441 65.441 65.203 0.238 RESID 4 (V): CB 31.710 31.710 31.785 -0.075 RESID 4 (V): H 8.070 8.070 8.237 -0.167 RESID 5 (K): N 122.058 122.058 121.131 0.927 RESID 5 (K): HA 4.154 4.154 4.093 0.061 RESID 5 (K): C 178.553 178.553 178.288 0.265 RESID 5 (K): CA 58.712 58.712 58.678 0.034 RESID 5 (K): CB 31.788 31.788 31.932 -0.144 RESID 5 (K): H 7.798 7.798 8.390 -0.592 RESID 6 (A): N 119.955 119.955 119.162 0.793 RESID 6 (A): HA 4.198 4.198 4.271 -0.073 RESID 6 (A): C 180.974 180.974 179.265 1.709 RESID 6 (A): CA 54.850 54.850 54.032 0.818 RESID 6 (A): CB 17.995 17.995 18.291 -0.296 RESID 6 (A): H 7.928 7.928 8.105 -0.177 RESID 7 (L): N 119.211 119.211 120.480 -1.269 RESID 7 (L): HA 4.124 4.124 3.894 0.230 RESID 7 (L): C 178.353 178.353 178.609 -0.256 RESID 7 (L): CA 57.658 57.658 57.744 -0.086 RESID 7 (L): CB 41.971 41.971 42.020 -0.049 RESID 7 (L): H 7.594 7.594 7.351 0.243 RESID 8 (E): N 120.258 120.258 117.420 2.838 RESID 8 (E): HA 3.846 3.846 3.923 -0.077 RESID 8 (E): C 179.546 179.546 178.947 0.599 RESID 8 (E): CA 60.006 60.006 59.584 0.422 RESID 8 (E): CB 29.683 29.683 29.483 0.200 RESID 8 (E): H 8.382 8.382 7.791 0.591 RESID 9 (E): N 118.584 118.584 117.243 1.341 RESID 9 (E): HA 4.039 4.039 4.168 -0.129 RESID 9 (E): C 179.635 179.635 178.580 1.055 RESID 9 (E): CA 59.235 59.235 58.413 0.822 RESID 9 (E): CB 29.358 29.358 29.213 0.145 RESID 9 (E): H 7.908 7.908 8.100 -0.192 RESID 10 (K): N 120.956 120.956 120.553 0.403 RESID 10 (K): HA 4.190 4.190 4.082 0.108 RESID 10 (K): C 179.395 179.395 178.835 0.560 RESID 10 (K): CA 59.231 59.231 59.428 -0.197 RESID 10 (K): CB 32.211 32.211 32.708 -0.497 RESID 10 (K): H 8.009 8.009 7.413 0.596 RESID 11 (V): N 119.577 119.577 118.249 1.328 RESID 11 (V): HA 3.844 3.844 3.682 0.162 RESID 11 (V): C 177.078 177.078 177.259 -0.181 RESID 11 (V): CA 66.407 66.407 66.191 0.216 RESID 11 (V): CB 31.252 31.252 31.449 -0.197 RESID 11 (V): H 8.488 8.488 7.533 0.955 RESID 12 (K): N 122.864 122.864 120.019 2.845 RESID 12 (K): HA 4.189 4.189 4.001 0.188 RESID 12 (K): C 178.755 178.755 178.370 0.385 RESID 12 (K): CA 59.375 59.375 59.312 0.063 RESID 12 (K): CB 31.991 31.991 32.094 -0.103 RESID 12 (K): H 7.944 7.944 7.618 0.326 RESID 13 (A): N 121.202 121.202 120.474 0.728 RESID 13 (A): HA 4.209 4.209 4.268 -0.059 RESID 13 (A): C 181.060 181.060 179.641 1.419 RESID 13 (A): CA 54.710 54.710 54.176 0.534 RESID 13 (A): CB 17.861 17.861 18.358 -0.497 RESID 13 (A): H 7.563 7.563 7.461 0.102 RESID 14 (L): N 120.014 120.014 119.760 0.254 RESID 14 (L): HA 4.072 4.072 4.014 0.058 RESID 14 (L): C 177.862 177.862 178.108 -0.246 RESID 14 (L): CA 57.864 57.864 57.509 0.355 RESID 14 (L): CB 41.539 41.539 42.160 -0.621 RESID 14 (L): H 8.087 8.087 7.520 0.567 RESID 15 (E): N 121.644 121.644 120.048 1.596 RESID 15 (E): HA 3.692 3.692 4.011 -0.319 RESID 15 (E): C 177.819 177.819 178.282 -0.463 RESID 15 (E): CA 59.239 59.239 59.263 -0.024 RESID 15 (E): CB 28.865 28.865 29.547 -0.682 RESID 15 (E): H 8.542 8.542 7.673 0.869 RESID 16 (E): N 116.016 116.016 118.429 -2.413 RESID 16 (E): HA 3.955 3.955 3.996 -0.041 RESID 16 (E): C 179.159 179.159 178.818 0.341 RESID 16 (E): CA 59.324 59.324 59.248 0.076 RESID 16 (E): CB 29.060 29.060 29.340 -0.280 RESID 16 (E): H 7.492 7.492 7.939 -0.447 RESID 17 (K): N 118.546 118.546 119.179 -0.633 RESID 17 (K): HA 4.117 4.117 4.133 -0.016 RESID 17 (K): C 178.976 178.976 178.775 0.201 RESID 17 (K): CA 58.837 58.837 59.043 -0.206 RESID 17 (K): CB 32.538 32.538 32.512 0.026 RESID 17 (K): H 7.720 7.720 7.459 0.261 RESID 18 (V): N 118.376 118.376 119.423 -1.047 RESID 18 (V): HA 3.711 3.711 3.648 0.063 RESID 18 (V): C 178.765 178.765 178.704 0.061 RESID 18 (V): CA 66.237 66.237 66.527 -0.290 RESID 18 (V): CB 31.682 31.682 31.674 0.008 RESID 18 (V): H 8.754 8.754 7.454 1.300 RESID 19 (K): N 118.817 118.817 120.668 -1.851 RESID 19 (K): HA 4.078 4.078 4.007 0.071 RESID 19 (K): C 178.049 178.049 177.663 0.386 RESID 19 (K): CA 59.731 59.731 59.220 0.511 RESID 19 (K): CB 32.523 32.523 32.095 0.428 RESID 19 (K): H 8.299 8.299 8.513 -0.214 RESID 20 (A): N 119.656 119.656 118.770 0.886 RESID 20 (A): HA 4.347 4.347 4.382 -0.035 RESID 20 (A): C 178.532 178.532 177.859 0.673 RESID 20 (A): CA 52.853 52.853 52.156 0.697 RESID 20 (A): CB 18.832 18.832 19.241 -0.408 RESID 20 (A): H 7.425 7.425 7.511 -0.086 RESID 21 (L): N 118.594 118.594 119.319 -0.725 RESID 21 (L): HA 4.297 4.297 4.332 -0.035 RESID 21 (L): C 177.784 177.784 176.606 1.178 RESID 21 (L): CA 55.750 55.750 55.001 0.749 RESID 21 (L): CB 42.898 42.898 43.178 -0.280 RESID 21 (L): H 7.508 7.508 7.786 -0.278 RESID 22 (G): N 106.650 106.650 105.480 1.170 RESID 22 (G): C 173.605 173.605 172.739 0.866 RESID 22 (G): CA 45.330 45.330 44.905 0.425 RESID 22 (G): H 7.814 7.814 8.483 -0.669 RESID 23 (G): N 108.011 108.011 108.235 -0.224 RESID 23 (G): C 174.061 174.061 173.192 0.869 RESID 23 (G): CA 44.772 44.772 44.456 0.316 RESID 23 (G): H 8.139 8.139 7.889 0.250 RESID 24 (G): N 107.826 107.826 106.182 1.644 RESID 24 (G): C 175.046 175.046 174.104 0.942 RESID 24 (G): CA 44.422 44.422 43.575 0.847 RESID 24 (G): H 8.497 8.497 8.422 0.075 RESID 25 (G): N 108.830 108.830 107.803 1.027 RESID 25 (G): C 176.272 176.272 176.173 0.099 RESID 25 (G): CA 47.101 47.101 45.647 1.454 RESID 25 (G): H 8.616 8.616 8.249 0.367 RESID 26 (R): N 123.109 123.109 125.264 -2.155 RESID 26 (R): HA 4.283 4.283 4.211 0.072 RESID 26 (R): C 177.848 177.848 177.684 0.164 RESID 26 (R): CA 57.663 57.663 58.163 -0.500 RESID 26 (R): CB 29.811 29.811 29.716 0.095 RESID 26 (R): H 8.770 8.770 8.547 0.223 RESID 27 (I): N 118.104 118.104 119.921 -1.817 RESID 27 (I): HA 3.787 3.787 3.833 -0.046 RESID 27 (I): C 177.473 177.473 177.745 -0.272 RESID 27 (I): CA 63.036 63.036 64.168 -1.132 RESID 27 (I): CB 36.664 36.664 37.664 -1.000 RESID 27 (I): H 7.708 7.708 7.727 -0.019 RESID 28 (E): N 119.934 119.934 119.993 -0.059 RESID 28 (E): HA 3.954 3.954 3.931 0.023 RESID 28 (E): C 179.514 179.514 178.606 0.908 RESID 28 (E): CA 59.450 59.450 59.965 -0.515 RESID 28 (E): CB 29.600 29.600 29.317 0.283 RESID 28 (E): H 7.872 7.872 7.629 0.243 RESID 29 (E): N 118.134 118.134 119.672 -1.538 RESID 29 (E): HA 4.028 4.028 4.099 -0.071 RESID 29 (E): C 179.182 179.182 179.254 -0.072 RESID 29 (E): CA 59.173 59.173 59.204 -0.031 RESID 29 (E): CB 29.503 29.503 29.482 0.021 RESID 29 (E): H 8.166 8.166 7.593 0.573 RESID 30 (L): N 120.242 120.242 117.763 2.479 RESID 30 (L): HA 4.028 4.028 4.103 -0.075 RESID 30 (L): C 178.796 178.796 178.811 -0.015 RESID 30 (L): CA 57.654 57.654 56.634 1.020 RESID 30 (L): CB 41.629 41.629 41.788 -0.158 RESID 30 (L): H 7.695 7.695 7.627 0.068 RESID 31 (K): N 120.506 120.506 120.424 0.082 RESID 31 (K): HA 3.532 3.532 4.043 -0.511 RESID 31 (K): C 178.919 178.919 178.300 0.619 RESID 31 (K): CA 60.240 60.240 59.307 0.933 RESID 31 (K): CB 32.015 32.015 32.275 -0.260 RESID 31 (K): H 8.561 8.561 7.567 0.994 RESID 32 (K): N 118.566 118.566 118.892 -0.326 RESID 32 (K): C 179.392 179.392 179.329 0.063 RESID 32 (K): CA 59.356 59.356 59.771 -0.415 RESID 32 (K): CB 32.117 32.117 32.394 -0.277 RESID 32 (K): H 7.699 7.699 7.550 0.149 RESID 33 (K): N 118.964 118.964 118.216 0.748 RESID 33 (K): HA 4.117 4.117 4.473 -0.356 RESID 33 (K): C 178.355 178.355 178.907 -0.552 RESID 33 (K): CA 58.633 58.633 58.343 0.291 RESID 33 (K): CB 31.904 31.904 32.165 -0.261 RESID 33 (K): H 7.752 7.752 7.609 0.143 RESID 34 (C): N 119.956 119.956 118.885 1.071 RESID 34 (C): HA 3.967 3.967 4.128 -0.161 RESID 34 (C): C 175.521 175.521 176.704 -1.183 RESID 34 (C): CA 60.987 60.987 63.044 -2.057 RESID 34 (C): CB 36.600 36.600 26.727 9.873 RESID 34 (C): H 8.393 8.393 7.577 0.816 RESID 35 (E): N 120.327 120.327 120.044 0.283 RESID 35 (E): HA 3.891 3.891 3.946 -0.055 RESID 35 (E): C 179.684 179.684 178.700 0.984 RESID 35 (E): CA 60.059 60.059 59.297 0.762 RESID 35 (E): CB 29.718 29.718 28.800 0.918 RESID 35 (E): H 8.558 8.558 7.851 0.707 RESID 36 (E): N 120.190 120.190 119.439 0.751 RESID 36 (E): HA 4.051 4.051 3.950 0.101 RESID 36 (E): C 179.408 179.408 178.956 0.452 RESID 36 (E): CA 59.148 59.148 58.629 0.519 RESID 36 (E): CB 29.766 29.766 29.229 0.537 RESID 36 (E): H 8.038 8.038 7.788 0.250 RESID 37 (L): N 121.102 121.102 120.921 0.181 RESID 37 (L): HA 4.079 4.079 4.168 -0.089 RESID 37 (L): C 178.279 178.279 178.222 0.057 RESID 37 (L): CA 57.803 57.803 57.176 0.627 RESID 37 (L): CB 41.502 41.502 41.795 -0.293 RESID 37 (L): H 8.065 8.065 7.475 0.590 RESID 38 (K): N 119.980 119.980 118.908 1.072 RESID 38 (K): HA 3.851 3.851 3.921 -0.070 RESID 38 (K): C 178.919 178.919 179.132 -0.213 RESID 38 (K): CA 60.794 60.794 59.737 1.057 RESID 38 (K): CB 32.863 32.863 32.286 0.577 RESID 38 (K): H 8.741 8.741 7.687 1.054 RESID 39 (K): N 118.307 118.307 117.511 0.796 RESID 39 (K): HA 4.125 4.125 4.177 -0.052 RESID 39 (K): C 178.622 178.622 178.606 0.016 RESID 39 (K): CA 58.993 58.993 59.122 -0.129 RESID 39 (K): CB 32.097 32.097 31.740 0.357 RESID 39 (K): H 7.584 7.584 7.689 -0.105 RESID 40 (K): N 118.826 118.826 120.106 -1.280 RESID 40 (K): HA 4.069 4.069 4.457 -0.388 RESID 40 (K): C 179.802 179.802 178.818 0.984 RESID 40 (K): CA 59.322 59.322 58.566 0.756 RESID 40 (K): CB 32.505 32.505 32.382 0.123 RESID 40 (K): H 7.945 7.945 7.355 0.590 RESID 41 (I): N 118.958 118.958 119.156 -0.198 RESID 41 (I): HA 3.659 3.659 3.819 -0.160 RESID 41 (I): C 178.146 178.146 177.788 0.358 RESID 41 (I): CA 65.037 65.037 63.964 1.073 RESID 41 (I): CB 37.950 37.950 37.836 0.114 RESID 41 (I): H 8.369 8.369 8.231 0.138 RESID 42 (E): N 120.331 120.331 119.375 0.956 RESID 42 (E): HA 4.094 4.094 4.040 0.054 RESID 42 (E): C 178.697 178.697 177.923 0.774 RESID 42 (E): CA 58.927 58.927 59.310 -0.383 RESID 42 (E): CB 29.399 29.399 29.472 -0.073 RESID 42 (E): H 7.805 7.805 7.760 0.045 RESID 43 (E): N 117.120 117.120 117.391 -0.271 RESID 43 (E): HA 4.291 4.291 4.098 0.193 RESID 43 (E): C 177.551 177.551 177.619 -0.068 RESID 43 (E): CA 56.800 56.800 57.224 -0.424 RESID 43 (E): CB 29.931 29.931 29.693 0.238 RESID 43 (E): H 7.701 7.701 7.673 0.028 RESID 44 (L): N 120.940 120.940 121.796 -0.856 RESID 44 (L): HA 4.251 4.251 4.059 0.192 RESID 44 (L): C 178.596 178.596 176.891 1.705 RESID 44 (L): CA 56.448 56.448 55.357 1.091 RESID 44 (L): CB 42.519 42.519 42.520 -0.001 RESID 44 (L): H 7.581 7.581 7.369 0.212 RESID 45 (G): N 108.689 108.689 106.727 1.962 RESID 45 (G): C 174.853 174.853 174.314 0.539 RESID 45 (G): CA 46.233 46.233 44.963 1.270 RESID 45 (G): H 8.232 8.232 8.372 -0.140 RESID 46 (G): N 108.029 108.029 108.733 -0.704 RESID 46 (G): C 174.351 174.351 174.855 -0.504 RESID 46 (G): CA 45.105 45.105 45.111 -0.006 RESID 46 (G): H 8.176 8.176 8.397 -0.221 RESID 47 (G): N 108.183 108.183 106.107 2.076 RESID 47 (G): C 174.671 174.671 173.906 0.765 RESID 47 (G): CA 45.254 45.254 44.453 0.801 RESID 47 (G): H 8.290 8.290 7.507 0.783 RESID 48 (G): N 108.616 108.616 109.267 -0.651 RESID 48 (G): C 174.321 174.321 176.006 -1.685 RESID 48 (G): CA 45.192 45.192 45.740 -0.548 RESID 48 (G): H 8.027 8.027 8.254 -0.227 RESID 49 (E): N 121.057 121.057 122.448 -1.391 RESID 49 (E): HA 4.425 4.425 4.201 0.224 RESID 49 (E): C 177.072 177.072 178.303 -1.231 RESID 49 (E): CA 56.330 56.330 57.920 -1.590 RESID 49 (E): CB 29.602 29.602 29.678 -0.076 RESID 49 (E): H 8.486 8.486 8.468 0.018 RESID 50 (V): N 122.122 122.122 118.013 4.109 RESID 50 (V): HA 3.792 3.792 3.570 0.222 RESID 50 (V): C 176.774 176.774 177.500 -0.726 RESID 50 (V): CA 64.864 64.864 65.514 -0.650 RESID 50 (V): CB 32.179 32.179 31.346 0.833 RESID 50 (V): H 8.095 8.095 8.036 0.059 RESID 51 (K): N 120.602 120.602 118.836 1.766 RESID 51 (K): HA 4.195 4.195 4.078 0.117 RESID 51 (K): C 178.530 178.530 178.476 0.054 RESID 51 (K): CA 59.348 59.348 59.050 0.298 RESID 51 (K): CB 32.265 32.265 32.421 -0.156 RESID 51 (K): H 8.268 8.268 7.744 0.524 RESID 52 (K): N 117.547 117.547 120.536 -2.989 RESID 52 (K): HA 4.162 4.162 4.100 0.062 RESID 52 (K): C 179.132 179.132 178.899 0.233 RESID 52 (K): CA 58.811 58.811 58.770 0.041 RESID 52 (K): CB 32.054 32.054 31.845 0.209 RESID 52 (K): H 7.595 7.595 7.666 -0.071 RESID 53 (V): N 119.190 119.190 118.281 0.909 RESID 53 (V): HA 3.767 3.767 4.052 -0.285 RESID 53 (V): C 177.933 177.933 178.451 -0.518 RESID 53 (V): CA 66.065 66.065 65.551 0.514 RESID 53 (V): CB 31.248 31.248 31.188 0.060 RESID 53 (V): H 7.597 7.597 7.536 0.061 RESID 54 (E): N 120.226 120.226 119.238 0.988 RESID 54 (E): HA 3.833 3.833 3.979 -0.146 RESID 54 (E): C 179.352 179.352 178.493 0.859 RESID 54 (E): CA 59.153 59.153 59.678 -0.525 RESID 54 (E): CB 29.224 29.224 29.456 -0.231 RESID 54 (E): H 8.609 8.609 7.691 0.918 RESID 55 (E): N 119.148 119.148 118.940 0.208 RESID 55 (E): HA 4.084 4.084 4.089 -0.005 RESID 55 (E): C 179.084 179.084 178.794 0.290 RESID 55 (E): CA 59.295 59.295 59.058 0.237 RESID 55 (E): CB 29.361 29.361 29.645 -0.284 RESID 55 (E): H 7.713 7.713 7.790 -0.077 RESID 56 (E): N 120.301 120.301 119.261 1.040 RESID 56 (E): HA 4.079 4.079 4.117 -0.038 RESID 56 (E): C 179.773 179.773 179.235 0.538 RESID 56 (E): CA 59.528 59.528 59.100 0.428 RESID 56 (E): CB 30.162 30.162 29.710 0.452 RESID 56 (E): H 7.899 7.899 7.551 0.348 RESID 57 (V): N 121.536 121.536 118.564 2.972 RESID 57 (V): HA 3.540 3.540 3.726 -0.186 RESID 57 (V): C 176.984 176.984 177.385 -0.401 RESID 57 (V): CA 66.734 66.734 65.847 0.887 RESID 57 (V): CB 31.425 31.425 31.628 -0.203 RESID 57 (V): H 8.652 8.652 7.473 1.179 RESID 58 (K): N 120.219 120.219 119.931 0.288 RESID 58 (K): HA 4.199 4.199 4.165 0.034 RESID 58 (K): C 178.972 178.972 178.605 0.367 RESID 58 (K): CA 59.357 59.357 58.292 1.065 RESID 58 (K): CB 32.186 32.186 31.879 0.307 RESID 58 (K): H 7.791 7.791 7.468 0.323 RESID 59 (K): N 118.252 118.252 119.961 -1.709 RESID 59 (K): HA 4.069 4.069 4.150 -0.081 RESID 59 (K): C 179.180 179.180 178.790 0.390 RESID 59 (K): CA 59.285 59.285 58.829 0.456 RESID 59 (K): CB 32.345 32.345 32.367 -0.021 RESID 59 (K): H 7.849 7.849 7.494 0.355 RESID 60 (L): N 121.243 121.243 119.785 1.458 RESID 60 (L): HA 4.242 4.242 4.121 0.121 RESID 60 (L): C 178.413 178.413 178.253 0.160 RESID 60 (L): CA 57.798 57.798 57.258 0.540 RESID 60 (L): CB 41.150 41.150 42.176 -1.026 RESID 60 (L): H 7.825 7.825 7.561 0.264 RESID 61 (E): N 118.844 118.844 120.018 -1.174 RESID 61 (E): HA 3.800 3.800 3.923 -0.123 RESID 61 (E): C 179.078 179.078 178.518 0.560 RESID 61 (E): CA 60.104 60.104 59.934 0.170 RESID 61 (E): CB 29.864 29.864 29.669 0.195 RESID 61 (E): H 8.582 8.582 7.727 0.855 RESID 62 (E): N 117.659 117.659 118.728 -1.069 RESID 62 (E): HA 3.990 3.990 4.034 -0.044 RESID 62 (E): C 178.847 178.847 178.961 -0.114 RESID 62 (E): CA 59.067 59.067 58.946 0.121 RESID 62 (E): CB 29.440 29.440 29.645 -0.205 RESID 62 (E): H 8.032 8.032 7.626 0.406 RESID 63 (E): N 119.290 119.290 119.245 0.045 RESID 63 (E): HA 4.012 4.012 4.098 -0.086 RESID 63 (E): C 179.784 179.784 179.380 0.404 RESID 63 (E): CA 59.300 59.300 59.186 0.114 RESID 63 (E): CB 29.728 29.728 29.556 0.172 RESID 63 (E): H 7.958 7.958 7.436 0.522 RESID 64 (I): N 118.453 118.453 119.128 -0.675 RESID 64 (I): HA 3.711 3.711 3.782 -0.071 RESID 64 (I): C 177.655 177.655 177.313 0.342 RESID 64 (I): CA 64.256 64.256 63.821 0.435 RESID 64 (I): CB 38.002 38.002 37.594 0.408 RESID 64 (I): H 8.160 8.160 7.540 0.620 RESID 65 (K): N 118.871 118.871 118.088 0.783 RESID 65 (K): HA 4.111 4.111 4.094 0.017 RESID 65 (K): C 177.076 177.076 177.456 -0.380 RESID 65 (K): CA 58.421 58.421 58.705 -0.284 RESID 65 (K): CB 32.639 32.639 32.428 0.211 RESID 65 (K): H 7.664 7.664 7.538 0.126 RESID 66 (K): N 116.944 116.944 116.367 0.577 RESID 66 (K): HA 4.320 4.320 4.408 -0.088 RESID 66 (K): C 175.897 175.897 177.021 -1.124 RESID 66 (K): CA 56.352 56.352 56.103 0.249 RESID 66 (K): CB 33.024 33.024 33.931 -0.907 RESID 66 (K): H 7.246 7.246 7.480 -0.234 N HA C CA CB H RESID 4 (V): -2.037 -0.138 -0.150 0.238 -0.075 -0.167 RESID 5 (K): 0.927 0.061 0.265 0.034 -0.144 -0.592 RESID 6 (A): 0.793 -0.073 1.709 0.818 -0.296 -0.177 RESID 7 (L): -1.269 0.230 -0.256 -0.086 -0.049 0.243 RESID 8 (E): 2.838 -0.077 0.599 0.422 0.200 0.591 RESID 9 (E): 1.341 -0.129 1.055 0.822 0.145 -0.192 RESID 10 (K): 0.403 0.108 0.560 -0.197 -0.497 0.596 RESID 11 (V): 1.328 0.162 -0.181 0.216 -0.197 0.955 RESID 12 (K): 2.845 0.188 0.385 0.063 -0.103 0.326 RESID 13 (A): 0.728 -0.059 1.419 0.534 -0.497 0.102 RESID 14 (L): 0.254 0.058 -0.246 0.355 -0.621 0.567 RESID 15 (E): 1.596 -0.319 -0.463 -0.024 -0.682 0.869 RESID 16 (E): -2.413 -0.041 0.341 0.076 -0.280 -0.447 RESID 17 (K): -0.633 -0.016 0.201 -0.206 0.026 0.261 RESID 18 (V): -1.047 0.063 0.061 -0.290 0.008 1.300 RESID 19 (K): -1.851 0.071 0.386 0.511 0.428 -0.214 RESID 20 (A): 0.886 -0.035 0.673 0.697 -0.408 -0.086 RESID 21 (L): -0.725 -0.035 1.178 0.749 -0.280 -0.278 RESID 22 (G): 1.170 ----- 0.866 0.425 ----- -0.669 RESID 23 (G): -0.224 ----- 0.869 0.316 ----- 0.250 RESID 24 (G): 1.644 ----- 0.942 0.847 ----- 0.075 RESID 25 (G): 1.027 ----- 0.099 1.454 ----- 0.367 RESID 26 (R): -2.155 0.072 0.164 -0.500 0.095 0.223 RESID 27 (I): -1.817 -0.046 -0.272 -1.132 -1.000 -0.019 RESID 28 (E): -0.059 0.023 0.908 -0.515 0.283 0.243 RESID 29 (E): -1.538 -0.071 -0.072 -0.031 0.021 0.573 RESID 30 (L): 2.479 -0.075 -0.015 1.020 -0.158 0.068 RESID 31 (K): 0.082 -0.511 0.619 0.933 -0.260 0.994 RESID 32 (K): -0.326 ----- 0.063 -0.415 -0.277 0.149 RESID 33 (K): 0.748 -0.356 -0.552 0.291 -0.261 0.143 RESID 34 (C): 1.071 -0.161 -1.183 -2.057 9.873 0.816 RESID 35 (E): 0.283 -0.055 0.984 0.762 0.918 0.707 RESID 36 (E): 0.751 0.101 0.452 0.519 0.537 0.250 RESID 37 (L): 0.181 -0.089 0.057 0.627 -0.293 0.590 RESID 38 (K): 1.072 -0.070 -0.213 1.057 0.577 1.054 RESID 39 (K): 0.796 -0.052 0.016 -0.129 0.357 -0.105 RESID 40 (K): -1.280 -0.388 0.984 0.756 0.123 0.590 RESID 41 (I): -0.198 -0.160 0.358 1.073 0.114 0.138 RESID 42 (E): 0.956 0.054 0.774 -0.383 -0.073 0.045 RESID 43 (E): -0.271 0.193 -0.068 -0.424 0.238 0.028 RESID 44 (L): -0.856 0.192 1.705 1.091 -0.001 0.212 RESID 45 (G): 1.962 ----- 0.539 1.270 ----- -0.140 RESID 46 (G): -0.704 ----- -0.504 -0.006 ----- -0.221 RESID 47 (G): 2.076 ----- 0.765 0.801 ----- 0.783 RESID 48 (G): -0.651 ----- -1.685 -0.548 ----- -0.227 RESID 49 (E): -1.391 0.224 -1.231 -1.590 -0.076 0.018 RESID 50 (V): 4.109 0.222 -0.726 -0.650 0.833 0.059 RESID 51 (K): 1.766 0.117 0.054 0.298 -0.156 0.524 RESID 52 (K): -2.989 0.062 0.233 0.041 0.209 -0.071 RESID 53 (V): 0.909 -0.285 -0.518 0.514 0.060 0.061 RESID 54 (E): 0.988 -0.146 0.859 -0.525 -0.231 0.918 RESID 55 (E): 0.208 -0.005 0.290 0.237 -0.284 -0.077 RESID 56 (E): 1.040 -0.038 0.538 0.428 0.452 0.348 RESID 57 (V): 2.972 -0.186 -0.401 0.887 -0.203 1.179 RESID 58 (K): 0.288 0.034 0.367 1.065 0.307 0.323 RESID 59 (K): -1.709 -0.081 0.390 0.456 -0.021 0.355 RESID 60 (L): 1.458 0.121 0.160 0.540 -1.026 0.264 RESID 61 (E): -1.174 -0.123 0.560 0.170 0.195 0.855 RESID 62 (E): -1.069 -0.044 -0.114 0.121 -0.205 0.406 RESID 63 (E): 0.045 -0.086 0.404 0.114 0.172 0.522 RESID 64 (I): -0.675 -0.071 0.342 0.435 0.408 0.620 RESID 65 (K): 0.783 0.017 -0.380 -0.284 0.211 0.126 RESID 66 (K): 0.577 -0.088 -1.124 0.249 -0.907 -0.234 DATA CS_STAT_INFO N RMS: 1.450 ppm Count: 63 Average Difference: -0.259 +/- 1.438 ppm DATA CS_STAT_INFO HA RMS: 0.184 ppm Count: 71 Average Difference: 0.003 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 0.704 ppm Count: 64 Average Difference: -0.232 +/- 0.670 ppm DATA CS_STAT_INFO CA RMS: 0.701 ppm Count: 64 Average Difference: -0.245 +/- 0.662 ppm DATA CS_STAT_INFO CB RMS: 1.377 ppm Count: 56 Average Difference: -0.126 +/- 1.383 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 64 Average Difference: -0.263 +/- 0.428 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.246 4.246 4.402 -0.156 RESID 3 (R): C 178.379 178.379 176.493 1.886 RESID 3 (R): CA 58.367 58.367 56.714 1.653 RESID 3 (R): CB 30.691 30.691 30.512 0.179 RESID 3 (R): H 7.905 7.905 8.535 -0.630 RESID 4 (V): N 118.966 118.966 121.037 -2.071 RESID 4 (V): HA 3.803 3.803 3.844 -0.041 RESID 4 (V): C 176.968 176.968 176.598 0.370 RESID 4 (V): CA 65.441 65.441 65.025 0.416 RESID 4 (V): CB 31.710 31.710 31.815 -0.105 RESID 4 (V): H 8.070 8.070 8.133 -0.063 RESID 5 (K): N 122.058 122.058 120.856 1.202 RESID 5 (K): HA 4.154 4.154 4.183 -0.029 RESID 5 (K): C 178.553 178.553 178.697 -0.144 RESID 5 (K): CA 58.712 58.712 59.015 -0.303 RESID 5 (K): CB 31.788 31.788 31.858 -0.070 RESID 5 (K): H 7.798 7.798 8.461 -0.663 RESID 6 (A): N 119.955 119.955 120.630 -0.675 RESID 6 (A): HA 4.198 4.198 4.323 -0.125 RESID 6 (A): C 180.974 180.974 179.142 1.832 RESID 6 (A): CA 54.850 54.850 54.136 0.713 RESID 6 (A): CB 17.995 17.995 18.137 -0.142 RESID 6 (A): H 7.928 7.928 8.083 -0.155 RESID 7 (L): N 119.211 119.211 120.639 -1.428 RESID 7 (L): HA 4.124 4.124 3.898 0.226 RESID 7 (L): C 178.353 178.353 178.423 -0.070 RESID 7 (L): CA 57.658 57.658 57.741 -0.083 RESID 7 (L): CB 41.971 41.971 42.109 -0.138 RESID 7 (L): H 7.594 7.594 7.548 0.046 RESID 8 (E): N 120.258 120.258 117.253 3.005 RESID 8 (E): HA 3.846 3.846 3.911 -0.065 RESID 8 (E): C 179.546 179.546 178.967 0.579 RESID 8 (E): CA 60.006 60.006 59.644 0.362 RESID 8 (E): CB 29.683 29.683 29.408 0.275 RESID 8 (E): H 8.382 8.382 7.776 0.606 RESID 9 (E): N 118.584 118.584 117.669 0.915 RESID 9 (E): HA 4.039 4.039 4.165 -0.126 RESID 9 (E): C 179.635 179.635 178.486 1.149 RESID 9 (E): CA 59.235 59.235 58.529 0.706 RESID 9 (E): CB 29.358 29.358 29.098 0.260 RESID 9 (E): H 7.908 7.908 8.034 -0.126 RESID 10 (K): N 120.956 120.956 120.004 0.952 RESID 10 (K): HA 4.190 4.190 4.109 0.081 RESID 10 (K): C 179.395 179.395 178.992 0.403 RESID 10 (K): CA 59.231 59.231 59.056 0.175 RESID 10 (K): CB 32.211 32.211 32.654 -0.443 RESID 10 (K): H 8.009 8.009 7.503 0.506 RESID 11 (V): N 119.577 119.577 118.092 1.485 RESID 11 (V): HA 3.844 3.844 3.684 0.160 RESID 11 (V): C 177.078 177.078 177.337 -0.259 RESID 11 (V): CA 66.407 66.407 66.418 -0.011 RESID 11 (V): CB 31.252 31.252 31.774 -0.522 RESID 11 (V): H 8.488 8.488 7.530 0.958 RESID 12 (K): N 122.864 122.864 120.039 2.825 RESID 12 (K): HA 4.189 4.189 4.009 0.180 RESID 12 (K): C 178.755 178.755 178.161 0.594 RESID 12 (K): CA 59.375 59.375 59.389 -0.014 RESID 12 (K): CB 31.991 31.991 32.314 -0.323 RESID 12 (K): H 7.944 7.944 7.573 0.371 RESID 13 (A): N 121.202 121.202 120.421 0.781 RESID 13 (A): HA 4.209 4.209 4.265 -0.056 RESID 13 (A): C 181.060 181.060 179.431 1.629 RESID 13 (A): CA 54.710 54.710 54.276 0.434 RESID 13 (A): CB 17.861 17.861 18.435 -0.574 RESID 13 (A): H 7.563 7.563 7.429 0.134 RESID 14 (L): N 120.014 120.014 119.608 0.406 RESID 14 (L): HA 4.072 4.072 4.023 0.049 RESID 14 (L): C 177.862 177.862 178.240 -0.378 RESID 14 (L): CA 57.864 57.864 57.394 0.470 RESID 14 (L): CB 41.539 41.539 42.076 -0.537 RESID 14 (L): H 8.087 8.087 7.491 0.596 RESID 15 (E): N 121.644 121.644 120.392 1.252 RESID 15 (E): HA 3.692 3.692 4.028 -0.336 RESID 15 (E): C 177.819 177.819 178.278 -0.459 RESID 15 (E): CA 59.239 59.239 59.383 -0.144 RESID 15 (E): CB 28.865 28.865 29.583 -0.718 RESID 15 (E): H 8.542 8.542 7.767 0.775 RESID 16 (E): N 116.016 116.016 118.620 -2.604 RESID 16 (E): HA 3.955 3.955 3.951 0.004 RESID 16 (E): C 179.159 179.159 179.125 0.034 RESID 16 (E): CA 59.324 59.324 59.078 0.246 RESID 16 (E): CB 29.060 29.060 28.956 0.104 RESID 16 (E): H 7.492 7.492 7.983 -0.491 RESID 17 (K): N 118.546 118.546 119.116 -0.570 RESID 17 (K): HA 4.117 4.117 4.127 -0.010 RESID 17 (K): C 178.976 178.976 177.950 1.026 RESID 17 (K): CA 58.837 58.837 58.648 0.189 RESID 17 (K): CB 32.538 32.538 32.461 0.077 RESID 17 (K): H 7.720 7.720 7.466 0.254 RESID 18 (V): N 118.376 118.376 119.132 -0.756 RESID 18 (V): HA 3.711 3.711 3.777 -0.066 RESID 18 (V): C 178.765 178.765 178.464 0.301 RESID 18 (V): CA 66.237 66.237 65.855 0.382 RESID 18 (V): CB 31.682 31.682 31.927 -0.245 RESID 18 (V): H 8.754 8.754 7.626 1.128 RESID 19 (K): N 118.817 118.817 119.830 -1.013 RESID 19 (K): HA 4.078 4.078 3.973 0.105 RESID 19 (K): C 178.049 178.049 177.683 0.366 RESID 19 (K): CA 59.731 59.731 59.243 0.487 RESID 19 (K): CB 32.523 32.523 31.819 0.704 RESID 19 (K): H 8.299 8.299 8.657 -0.358 RESID 20 (A): N 119.656 119.656 119.585 0.071 RESID 20 (A): HA 4.347 4.347 4.372 -0.025 RESID 20 (A): C 178.532 178.532 177.916 0.616 RESID 20 (A): CA 52.853 52.853 51.941 0.912 RESID 20 (A): CB 18.832 18.832 19.593 -0.761 RESID 20 (A): H 7.425 7.425 7.541 -0.116 RESID 21 (L): N 118.594 118.594 120.077 -1.483 RESID 21 (L): HA 4.297 4.297 4.216 0.081 RESID 21 (L): C 177.784 177.784 176.698 1.086 RESID 21 (L): CA 55.750 55.750 54.982 0.768 RESID 21 (L): CB 42.898 42.898 43.006 -0.108 RESID 21 (L): H 7.508 7.508 7.597 -0.089 RESID 22 (G): N 106.650 106.650 109.110 -2.460 RESID 22 (G): C 173.605 173.605 173.133 0.472 RESID 22 (G): CA 45.330 45.330 45.221 0.109 RESID 22 (G): H 7.814 7.814 8.389 -0.575 RESID 23 (G): N 108.011 108.011 109.794 -1.783 RESID 23 (G): C 174.061 174.061 172.840 1.221 RESID 23 (G): CA 44.772 44.772 45.261 -0.489 RESID 23 (G): H 8.139 8.139 8.390 -0.251 RESID 24 (G): N 107.826 107.826 106.155 1.671 RESID 24 (G): C 175.046 175.046 173.918 1.128 RESID 24 (G): CA 44.422 44.422 44.833 -0.411 RESID 24 (G): H 8.497 8.497 8.199 0.298 RESID 25 (G): N 108.830 108.830 109.057 -0.227 RESID 25 (G): C 176.272 176.272 176.210 0.062 RESID 25 (G): CA 47.101 47.101 45.936 1.165 RESID 25 (G): H 8.616 8.616 8.491 0.125 RESID 26 (R): N 123.109 123.109 124.355 -1.246 RESID 26 (R): HA 4.283 4.283 4.084 0.199 RESID 26 (R): C 177.848 177.848 178.563 -0.715 RESID 26 (R): CA 57.663 57.663 58.342 -0.679 RESID 26 (R): CB 29.811 29.811 30.015 -0.204 RESID 26 (R): H 8.770 8.770 7.921 0.849 RESID 27 (I): N 118.104 118.104 119.080 -0.976 RESID 27 (I): HA 3.787 3.787 3.689 0.098 RESID 27 (I): C 177.473 177.473 178.037 -0.564 RESID 27 (I): CA 63.036 63.036 65.037 -2.002 RESID 27 (I): CB 36.664 36.664 37.681 -1.017 RESID 27 (I): H 7.708 7.708 8.244 -0.536 RESID 28 (E): N 119.934 119.934 119.567 0.367 RESID 28 (E): HA 3.954 3.954 3.849 0.105 RESID 28 (E): C 179.514 179.514 178.427 1.087 RESID 28 (E): CA 59.450 59.450 60.378 -0.928 RESID 28 (E): CB 29.600 29.600 29.239 0.361 RESID 28 (E): H 7.872 7.872 8.227 -0.355 RESID 29 (E): N 118.134 118.134 119.553 -1.419 RESID 29 (E): HA 4.028 4.028 4.064 -0.036 RESID 29 (E): C 179.182 179.182 179.176 0.006 RESID 29 (E): CA 59.173 59.173 59.148 0.025 RESID 29 (E): CB 29.503 29.503 29.508 -0.005 RESID 29 (E): H 8.166 8.166 7.652 0.514 RESID 30 (L): N 120.242 120.242 117.990 2.252 RESID 30 (L): HA 4.028 4.028 4.099 -0.071 RESID 30 (L): C 178.796 178.796 178.728 0.068 RESID 30 (L): CA 57.654 57.654 56.944 0.710 RESID 30 (L): CB 41.629 41.629 41.935 -0.306 RESID 30 (L): H 7.695 7.695 7.508 0.187 RESID 31 (K): N 120.506 120.506 120.485 0.021 RESID 31 (K): HA 3.532 3.532 4.039 -0.507 RESID 31 (K): C 178.919 178.919 178.279 0.640 RESID 31 (K): CA 60.240 60.240 59.360 0.880 RESID 31 (K): CB 32.015 32.015 32.292 -0.277 RESID 31 (K): H 8.561 8.561 7.907 0.654 RESID 32 (K): N 118.566 118.566 118.820 -0.254 RESID 32 (K): C 179.392 179.392 179.384 0.008 RESID 32 (K): CA 59.356 59.356 59.861 -0.505 RESID 32 (K): CB 32.117 32.117 32.421 -0.304 RESID 32 (K): H 7.699 7.699 7.583 0.116 RESID 33 (K): N 118.964 118.964 118.245 0.719 RESID 33 (K): HA 4.117 4.117 4.244 -0.127 RESID 33 (K): C 178.355 178.355 178.386 -0.031 RESID 33 (K): CA 58.633 58.633 58.479 0.154 RESID 33 (K): CB 31.904 31.904 32.258 -0.354 RESID 33 (K): H 7.752 7.752 7.606 0.146 RESID 34 (C): N 119.956 119.956 118.780 1.176 RESID 34 (C): HA 3.967 3.967 4.105 -0.138 RESID 34 (C): C 175.521 175.521 176.816 -1.295 RESID 34 (C): CA 60.987 60.987 62.992 -2.006 RESID 34 (C): CB 36.600 36.600 26.777 9.822 RESID 34 (C): H 8.393 8.393 7.569 0.824 RESID 35 (E): N 120.327 120.327 119.553 0.774 RESID 35 (E): HA 3.891 3.891 3.913 -0.022 RESID 35 (E): C 179.684 179.684 178.592 1.092 RESID 35 (E): CA 60.059 60.059 59.341 0.718 RESID 35 (E): CB 29.718 29.718 28.783 0.935 RESID 35 (E): H 8.558 8.558 7.835 0.723 RESID 36 (E): N 120.190 120.190 119.914 0.276 RESID 36 (E): HA 4.051 4.051 3.992 0.059 RESID 36 (E): C 179.408 179.408 179.008 0.400 RESID 36 (E): CA 59.148 59.148 58.878 0.270 RESID 36 (E): CB 29.766 29.766 29.729 0.038 RESID 36 (E): H 8.038 8.038 7.713 0.325 RESID 37 (L): N 121.102 121.102 119.354 1.748 RESID 37 (L): HA 4.079 4.079 4.207 -0.128 RESID 37 (L): C 178.279 178.279 178.372 -0.093 RESID 37 (L): CA 57.803 57.803 57.209 0.594 RESID 37 (L): CB 41.502 41.502 41.784 -0.282 RESID 37 (L): H 8.065 8.065 7.480 0.585 RESID 38 (K): N 119.980 119.980 119.009 0.971 RESID 38 (K): HA 3.851 3.851 3.955 -0.104 RESID 38 (K): C 178.919 178.919 179.145 -0.226 RESID 38 (K): CA 60.794 60.794 60.100 0.694 RESID 38 (K): CB 32.863 32.863 32.277 0.586 RESID 38 (K): H 8.741 8.741 8.042 0.699 RESID 39 (K): N 118.307 118.307 118.531 -0.224 RESID 39 (K): HA 4.125 4.125 3.948 0.177 RESID 39 (K): C 178.622 178.622 178.604 0.018 RESID 39 (K): CA 58.993 58.993 59.164 -0.171 RESID 39 (K): CB 32.097 32.097 31.912 0.185 RESID 39 (K): H 7.584 7.584 7.780 -0.196 RESID 40 (K): N 118.826 118.826 119.768 -0.942 RESID 40 (K): HA 4.069 4.069 4.175 -0.106 RESID 40 (K): C 179.802 179.802 178.788 1.014 RESID 40 (K): CA 59.322 59.322 58.529 0.793 RESID 40 (K): CB 32.505 32.505 32.188 0.317 RESID 40 (K): H 7.945 7.945 7.375 0.570 RESID 41 (I): N 118.958 118.958 119.579 -0.621 RESID 41 (I): HA 3.659 3.659 3.817 -0.158 RESID 41 (I): C 178.146 178.146 177.855 0.291 RESID 41 (I): CA 65.037 65.037 64.315 0.722 RESID 41 (I): CB 37.950 37.950 37.775 0.175 RESID 41 (I): H 8.369 8.369 8.226 0.143 RESID 42 (E): N 120.331 120.331 118.765 1.566 RESID 42 (E): HA 4.094 4.094 4.047 0.047 RESID 42 (E): C 178.697 178.697 177.829 0.868 RESID 42 (E): CA 58.927 58.927 59.186 -0.259 RESID 42 (E): CB 29.399 29.399 29.839 -0.440 RESID 42 (E): H 7.805 7.805 7.782 0.023 RESID 43 (E): N 117.120 117.120 116.159 0.961 RESID 43 (E): HA 4.291 4.291 4.226 0.065 RESID 43 (E): C 177.551 177.551 177.587 -0.036 RESID 43 (E): CA 56.800 56.800 56.907 -0.107 RESID 43 (E): CB 29.931 29.931 29.851 0.080 RESID 43 (E): H 7.701 7.701 7.638 0.063 RESID 44 (L): N 120.940 120.940 121.044 -0.104 RESID 44 (L): HA 4.251 4.251 4.141 0.110 RESID 44 (L): C 178.596 178.596 177.218 1.378 RESID 44 (L): CA 56.448 56.448 55.355 1.093 RESID 44 (L): CB 42.519 42.519 42.582 -0.063 RESID 44 (L): H 7.581 7.581 7.370 0.211 RESID 45 (G): N 108.689 108.689 107.691 0.998 RESID 45 (G): C 174.853 174.853 174.486 0.367 RESID 45 (G): CA 46.233 46.233 45.235 0.998 RESID 45 (G): H 8.232 8.232 8.667 -0.435 RESID 46 (G): N 108.029 108.029 106.855 1.174 RESID 46 (G): C 174.351 174.351 174.345 0.006 RESID 46 (G): CA 45.105 45.105 45.299 -0.194 RESID 46 (G): H 8.176 8.176 8.843 -0.667 RESID 47 (G): N 108.183 108.183 107.768 0.415 RESID 47 (G): C 174.671 174.671 175.255 -0.584 RESID 47 (G): CA 45.254 45.254 44.549 0.705 RESID 47 (G): H 8.290 8.290 8.042 0.248 RESID 48 (G): N 108.616 108.616 112.536 -3.920 RESID 48 (G): C 174.321 174.321 175.044 -0.723 RESID 48 (G): CA 45.192 45.192 46.093 -0.901 RESID 48 (G): H 8.027 8.027 8.530 -0.503 RESID 49 (E): N 121.057 121.057 120.911 0.146 RESID 49 (E): HA 4.425 4.425 4.555 -0.130 RESID 49 (E): C 177.072 177.072 178.379 -1.307 RESID 49 (E): CA 56.330 56.330 56.474 -0.144 RESID 49 (E): CB 29.602 29.602 30.081 -0.479 RESID 49 (E): H 8.486 8.486 7.889 0.597 RESID 50 (V): N 122.122 122.122 120.927 1.195 RESID 50 (V): HA 3.792 3.792 3.715 0.077 RESID 50 (V): C 176.774 176.774 176.988 -0.214 RESID 50 (V): CA 64.864 64.864 65.807 -0.943 RESID 50 (V): CB 32.179 32.179 31.591 0.588 RESID 50 (V): H 8.095 8.095 8.236 -0.141 RESID 51 (K): N 120.602 120.602 117.775 2.827 RESID 51 (K): HA 4.195 4.195 4.051 0.144 RESID 51 (K): C 178.530 178.530 178.951 -0.421 RESID 51 (K): CA 59.348 59.348 59.580 -0.232 RESID 51 (K): CB 32.265 32.265 31.943 0.322 RESID 51 (K): H 8.268 8.268 8.319 -0.051 RESID 52 (K): N 117.547 117.547 120.398 -2.851 RESID 52 (K): HA 4.162 4.162 4.042 0.120 RESID 52 (K): C 179.132 179.132 178.888 0.244 RESID 52 (K): CA 58.811 58.811 58.795 0.015 RESID 52 (K): CB 32.054 32.054 31.647 0.407 RESID 52 (K): H 7.595 7.595 7.648 -0.053 RESID 53 (V): N 119.190 119.190 117.789 1.401 RESID 53 (V): HA 3.767 3.767 3.737 0.030 RESID 53 (V): C 177.933 177.933 178.195 -0.262 RESID 53 (V): CA 66.065 66.065 65.864 0.201 RESID 53 (V): CB 31.248 31.248 30.684 0.564 RESID 53 (V): H 7.597 7.597 7.559 0.038 RESID 54 (E): N 120.226 120.226 119.378 0.848 RESID 54 (E): HA 3.833 3.833 4.015 -0.182 RESID 54 (E): C 179.352 179.352 178.769 0.583 RESID 54 (E): CA 59.153 59.153 59.651 -0.498 RESID 54 (E): CB 29.224 29.224 29.346 -0.122 RESID 54 (E): H 8.609 8.609 7.654 0.955 RESID 55 (E): N 119.148 119.148 119.572 -0.424 RESID 55 (E): HA 4.084 4.084 4.108 -0.024 RESID 55 (E): C 179.084 179.084 178.827 0.257 RESID 55 (E): CA 59.295 59.295 59.051 0.244 RESID 55 (E): CB 29.361 29.361 29.559 -0.198 RESID 55 (E): H 7.713 7.713 7.848 -0.135 RESID 56 (E): N 120.301 120.301 118.493 1.808 RESID 56 (E): HA 4.079 4.079 4.130 -0.051 RESID 56 (E): C 179.773 179.773 179.305 0.468 RESID 56 (E): CA 59.528 59.528 59.217 0.311 RESID 56 (E): CB 30.162 30.162 29.714 0.448 RESID 56 (E): H 7.899 7.899 7.609 0.290 RESID 57 (V): N 121.536 121.536 119.737 1.799 RESID 57 (V): HA 3.540 3.540 3.821 -0.281 RESID 57 (V): C 176.984 176.984 177.350 -0.366 RESID 57 (V): CA 66.734 66.734 65.939 0.796 RESID 57 (V): CB 31.425 31.425 31.505 -0.080 RESID 57 (V): H 8.652 8.652 7.538 1.114 RESID 58 (K): N 120.219 120.219 120.014 0.205 RESID 58 (K): HA 4.199 4.199 4.098 0.101 RESID 58 (K): C 178.972 178.972 178.499 0.473 RESID 58 (K): CA 59.357 59.357 59.213 0.144 RESID 58 (K): CB 32.186 32.186 32.042 0.144 RESID 58 (K): H 7.791 7.791 7.444 0.347 RESID 59 (K): N 118.252 118.252 119.556 -1.304 RESID 59 (K): HA 4.069 4.069 4.168 -0.099 RESID 59 (K): C 179.180 179.180 178.580 0.600 RESID 59 (K): CA 59.285 59.285 59.040 0.245 RESID 59 (K): CB 32.345 32.345 32.280 0.065 RESID 59 (K): H 7.849 7.849 7.508 0.341 RESID 60 (L): N 121.243 121.243 119.708 1.535 RESID 60 (L): HA 4.242 4.242 4.133 0.109 RESID 60 (L): C 178.413 178.413 178.127 0.286 RESID 60 (L): CA 57.798 57.798 57.227 0.571 RESID 60 (L): CB 41.150 41.150 42.130 -0.980 RESID 60 (L): H 7.825 7.825 7.548 0.277 RESID 61 (E): N 118.844 118.844 120.109 -1.265 RESID 61 (E): HA 3.800 3.800 3.913 -0.113 RESID 61 (E): C 179.078 179.078 178.567 0.511 RESID 61 (E): CA 60.104 60.104 59.898 0.206 RESID 61 (E): CB 29.864 29.864 29.625 0.239 RESID 61 (E): H 8.582 8.582 7.713 0.869 RESID 62 (E): N 117.659 117.659 118.860 -1.201 RESID 62 (E): HA 3.990 3.990 4.041 -0.051 RESID 62 (E): C 178.847 178.847 178.910 -0.063 RESID 62 (E): CA 59.067 59.067 58.992 0.076 RESID 62 (E): CB 29.440 29.440 29.625 -0.185 RESID 62 (E): H 8.032 8.032 7.656 0.376 RESID 63 (E): N 119.290 119.290 119.247 0.043 RESID 63 (E): HA 4.012 4.012 4.067 -0.055 RESID 63 (E): C 179.784 179.784 179.144 0.640 RESID 63 (E): CA 59.300 59.300 59.279 0.021 RESID 63 (E): CB 29.728 29.728 29.638 0.090 RESID 63 (E): H 7.958 7.958 7.471 0.487 RESID 64 (I): N 118.453 118.453 118.499 -0.046 RESID 64 (I): HA 3.711 3.711 3.822 -0.111 RESID 64 (I): C 177.655 177.655 178.064 -0.409 RESID 64 (I): CA 64.256 64.256 63.969 0.287 RESID 64 (I): CB 38.002 38.002 37.739 0.263 RESID 64 (I): H 8.160 8.160 7.527 0.633 RESID 65 (K): N 118.871 118.871 119.174 -0.303 RESID 65 (K): HA 4.111 4.111 4.118 -0.007 RESID 65 (K): C 177.076 177.076 177.762 -0.686 RESID 65 (K): CA 58.421 58.421 58.395 0.026 RESID 65 (K): CB 32.639 32.639 32.136 0.503 RESID 65 (K): H 7.664 7.664 7.751 -0.087 RESID 66 (K): N 116.944 116.944 118.740 -1.796 RESID 66 (K): HA 4.320 4.320 4.095 0.225 RESID 66 (K): C 175.897 175.897 177.746 -1.849 RESID 66 (K): CA 56.352 56.352 58.167 -1.815 RESID 66 (K): CB 33.024 33.024 32.763 0.261 RESID 66 (K): H 7.246 7.246 7.451 -0.205 N HA C CA CB H RESID 4 (V): -2.071 -0.041 0.370 0.416 -0.105 -0.063 RESID 5 (K): 1.202 -0.029 -0.144 -0.303 -0.070 -0.663 RESID 6 (A): -0.675 -0.125 1.832 0.713 -0.142 -0.155 RESID 7 (L): -1.428 0.226 -0.070 -0.083 -0.138 0.046 RESID 8 (E): 3.005 -0.065 0.579 0.362 0.275 0.606 RESID 9 (E): 0.915 -0.126 1.149 0.706 0.260 -0.126 RESID 10 (K): 0.952 0.081 0.403 0.175 -0.443 0.506 RESID 11 (V): 1.485 0.160 -0.259 -0.011 -0.522 0.958 RESID 12 (K): 2.825 0.180 0.594 -0.014 -0.323 0.371 RESID 13 (A): 0.781 -0.056 1.629 0.434 -0.574 0.134 RESID 14 (L): 0.406 0.049 -0.378 0.470 -0.537 0.596 RESID 15 (E): 1.252 -0.336 -0.459 -0.144 -0.718 0.775 RESID 16 (E): -2.604 0.004 0.034 0.246 0.104 -0.491 RESID 17 (K): -0.570 -0.010 1.026 0.189 0.077 0.254 RESID 18 (V): -0.756 -0.066 0.301 0.382 -0.245 1.128 RESID 19 (K): -1.013 0.105 0.366 0.487 0.704 -0.358 RESID 20 (A): 0.071 -0.025 0.616 0.912 -0.761 -0.116 RESID 21 (L): -1.483 0.081 1.086 0.768 -0.108 -0.089 RESID 22 (G): -2.460 ----- 0.472 0.109 ----- -0.575 RESID 23 (G): -1.783 ----- 1.221 -0.489 ----- -0.251 RESID 24 (G): 1.671 ----- 1.128 -0.411 ----- 0.298 RESID 25 (G): -0.227 ----- 0.062 1.165 ----- 0.125 RESID 26 (R): -1.246 0.199 -0.715 -0.679 -0.204 0.849 RESID 27 (I): -0.976 0.098 -0.564 -2.002 -1.017 -0.536 RESID 28 (E): 0.367 0.105 1.087 -0.928 0.361 -0.355 RESID 29 (E): -1.419 -0.036 0.006 0.025 -0.005 0.514 RESID 30 (L): 2.252 -0.071 0.068 0.710 -0.306 0.187 RESID 31 (K): 0.021 -0.507 0.640 0.880 -0.277 0.654 RESID 32 (K): -0.254 ----- 0.008 -0.505 -0.304 0.116 RESID 33 (K): 0.719 -0.127 -0.031 0.154 -0.354 0.146 RESID 34 (C): 1.176 -0.138 -1.295 -2.006 9.822 0.824 RESID 35 (E): 0.774 -0.022 1.092 0.718 0.935 0.723 RESID 36 (E): 0.276 0.059 0.400 0.270 0.038 0.325 RESID 37 (L): 1.748 -0.128 -0.093 0.594 -0.282 0.585 RESID 38 (K): 0.971 -0.104 -0.226 0.694 0.586 0.699 RESID 39 (K): -0.224 0.177 0.018 -0.171 0.185 -0.196 RESID 40 (K): -0.942 -0.106 1.014 0.793 0.317 0.570 RESID 41 (I): -0.621 -0.158 0.291 0.722 0.175 0.143 RESID 42 (E): 1.566 0.047 0.868 -0.259 -0.440 0.023 RESID 43 (E): 0.961 0.065 -0.036 -0.107 0.080 0.063 RESID 44 (L): -0.104 0.110 1.378 1.093 -0.063 0.211 RESID 45 (G): 0.998 ----- 0.367 0.998 ----- -0.435 RESID 46 (G): 1.174 ----- 0.006 -0.194 ----- -0.667 RESID 47 (G): 0.415 ----- -0.584 0.705 ----- 0.248 RESID 48 (G): -3.920 ----- -0.723 -0.901 ----- -0.503 RESID 49 (E): 0.146 -0.130 -1.307 -0.144 -0.479 0.597 RESID 50 (V): 1.195 0.077 -0.214 -0.943 0.588 -0.141 RESID 51 (K): 2.827 0.144 -0.421 -0.232 0.322 -0.051 RESID 52 (K): -2.851 0.120 0.244 0.015 0.407 -0.053 RESID 53 (V): 1.401 0.030 -0.262 0.201 0.564 0.038 RESID 54 (E): 0.848 -0.182 0.583 -0.498 -0.122 0.955 RESID 55 (E): -0.424 -0.024 0.257 0.244 -0.198 -0.135 RESID 56 (E): 1.808 -0.051 0.468 0.311 0.448 0.290 RESID 57 (V): 1.799 -0.281 -0.366 0.796 -0.080 1.114 RESID 58 (K): 0.205 0.101 0.473 0.144 0.144 0.347 RESID 59 (K): -1.304 -0.099 0.600 0.245 0.065 0.341 RESID 60 (L): 1.535 0.109 0.286 0.571 -0.980 0.277 RESID 61 (E): -1.265 -0.113 0.511 0.206 0.239 0.869 RESID 62 (E): -1.201 -0.051 -0.063 0.076 -0.185 0.376 RESID 63 (E): 0.043 -0.055 0.640 0.021 0.090 0.487 RESID 64 (I): -0.046 -0.111 -0.409 0.287 0.263 0.633 RESID 65 (K): -0.303 -0.007 -0.686 0.026 0.503 -0.087 RESID 66 (K): -1.796 0.225 -1.849 -1.815 0.261 -0.205 DATA CS_STAT_INFO N RMS: 1.441 ppm Count: 63 Average Difference: -0.092 +/- 1.450 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 71 Average Difference: -0.003 +/- 0.191 ppm DATA CS_STAT_INFO C RMS: 0.757 ppm Count: 64 Average Difference: -0.233 +/- 0.726 ppm DATA CS_STAT_INFO CA RMS: 0.699 ppm Count: 64 Average Difference: -0.123 +/- 0.694 ppm DATA CS_STAT_INFO CB RMS: 1.374 ppm Count: 56 Average Difference: -0.143 +/- 1.379 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 64 Average Difference: -0.189 +/- 0.462 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.246 4.246 4.309 -0.063 RESID 3 (R): C 178.379 178.379 176.890 1.489 RESID 3 (R): CA 58.367 58.367 57.191 1.176 RESID 3 (R): CB 30.691 30.691 30.609 0.082 RESID 3 (R): H 7.905 7.905 8.390 -0.485 RESID 4 (V): N 118.966 118.966 121.208 -2.242 RESID 4 (V): HA 3.803 3.803 3.676 0.127 RESID 4 (V): C 176.968 176.968 177.041 -0.073 RESID 4 (V): CA 65.441 65.441 65.485 -0.044 RESID 4 (V): CB 31.710 31.710 31.760 -0.050 RESID 4 (V): H 8.070 8.070 8.500 -0.430 RESID 5 (K): N 122.058 122.058 118.572 3.486 RESID 5 (K): HA 4.154 4.154 4.333 -0.179 RESID 5 (K): C 178.553 178.553 178.062 0.491 RESID 5 (K): CA 58.712 58.712 58.902 -0.190 RESID 5 (K): CB 31.788 31.788 31.727 0.061 RESID 5 (K): H 7.798 7.798 8.351 -0.553 RESID 6 (A): N 119.955 119.955 121.768 -1.813 RESID 6 (A): HA 4.198 4.198 4.226 -0.028 RESID 6 (A): C 180.974 180.974 179.528 1.446 RESID 6 (A): CA 54.850 54.850 54.331 0.519 RESID 6 (A): CB 17.995 17.995 18.342 -0.347 RESID 6 (A): H 7.928 7.928 7.620 0.308 RESID 7 (L): N 119.211 119.211 118.852 0.359 RESID 7 (L): HA 4.124 4.124 3.991 0.133 RESID 7 (L): C 178.353 178.353 178.618 -0.265 RESID 7 (L): CA 57.658 57.658 57.169 0.489 RESID 7 (L): CB 41.971 41.971 42.033 -0.062 RESID 7 (L): H 7.594 7.594 7.367 0.227 RESID 8 (E): N 120.258 120.258 118.481 1.777 RESID 8 (E): HA 3.846 3.846 4.038 -0.192 RESID 8 (E): C 179.546 179.546 178.731 0.815 RESID 8 (E): CA 60.006 60.006 59.636 0.370 RESID 8 (E): CB 29.683 29.683 29.557 0.126 RESID 8 (E): H 8.382 8.382 7.779 0.603 RESID 9 (E): N 118.584 118.584 119.072 -0.488 RESID 9 (E): HA 4.039 4.039 4.073 -0.034 RESID 9 (E): C 179.635 179.635 178.619 1.016 RESID 9 (E): CA 59.235 59.235 58.669 0.566 RESID 9 (E): CB 29.358 29.358 28.912 0.446 RESID 9 (E): H 7.908 7.908 7.849 0.059 RESID 10 (K): N 120.956 120.956 119.463 1.493 RESID 10 (K): HA 4.190 4.190 4.137 0.053 RESID 10 (K): C 179.395 179.395 178.807 0.588 RESID 10 (K): CA 59.231 59.231 59.110 0.121 RESID 10 (K): CB 32.211 32.211 32.626 -0.415 RESID 10 (K): H 8.009 8.009 7.495 0.514 RESID 11 (V): N 119.577 119.577 118.463 1.114 RESID 11 (V): HA 3.844 3.844 3.675 0.169 RESID 11 (V): C 177.078 177.078 177.572 -0.494 RESID 11 (V): CA 66.407 66.407 65.169 1.238 RESID 11 (V): CB 31.252 31.252 30.855 0.397 RESID 11 (V): H 8.488 8.488 7.488 1.000 RESID 12 (K): N 122.864 122.864 119.619 3.245 RESID 12 (K): HA 4.189 4.189 3.917 0.272 RESID 12 (K): C 178.755 178.755 178.322 0.433 RESID 12 (K): CA 59.375 59.375 59.803 -0.428 RESID 12 (K): CB 31.991 31.991 32.204 -0.213 RESID 12 (K): H 7.944 7.944 7.600 0.344 RESID 13 (A): N 121.202 121.202 120.669 0.533 RESID 13 (A): HA 4.209 4.209 4.255 -0.046 RESID 13 (A): C 181.060 181.060 179.595 1.465 RESID 13 (A): CA 54.710 54.710 54.182 0.528 RESID 13 (A): CB 17.861 17.861 18.384 -0.523 RESID 13 (A): H 7.563 7.563 7.448 0.115 RESID 14 (L): N 120.014 120.014 119.672 0.342 RESID 14 (L): HA 4.072 4.072 4.001 0.071 RESID 14 (L): C 177.862 177.862 178.203 -0.341 RESID 14 (L): CA 57.864 57.864 57.440 0.424 RESID 14 (L): CB 41.539 41.539 42.095 -0.556 RESID 14 (L): H 8.087 8.087 7.503 0.584 RESID 15 (E): N 121.644 121.644 120.055 1.589 RESID 15 (E): HA 3.692 3.692 3.988 -0.296 RESID 15 (E): C 177.819 177.819 178.302 -0.483 RESID 15 (E): CA 59.239 59.239 59.390 -0.151 RESID 15 (E): CB 28.865 28.865 29.539 -0.674 RESID 15 (E): H 8.542 8.542 7.685 0.857 RESID 16 (E): N 116.016 116.016 118.537 -2.521 RESID 16 (E): HA 3.955 3.955 4.015 -0.060 RESID 16 (E): C 179.159 179.159 179.228 -0.069 RESID 16 (E): CA 59.324 59.324 59.277 0.047 RESID 16 (E): CB 29.060 29.060 29.148 -0.088 RESID 16 (E): H 7.492 7.492 7.970 -0.478 RESID 17 (K): N 118.546 118.546 118.781 -0.235 RESID 17 (K): HA 4.117 4.117 4.123 -0.006 RESID 17 (K): C 178.976 178.976 178.185 0.791 RESID 17 (K): CA 58.837 58.837 59.068 -0.231 RESID 17 (K): CB 32.538 32.538 32.549 -0.011 RESID 17 (K): H 7.720 7.720 7.435 0.285 RESID 18 (V): N 118.376 118.376 118.834 -0.458 RESID 18 (V): HA 3.711 3.711 3.828 -0.117 RESID 18 (V): C 178.765 178.765 178.408 0.357 RESID 18 (V): CA 66.237 66.237 65.710 0.527 RESID 18 (V): CB 31.682 31.682 31.962 -0.280 RESID 18 (V): H 8.754 8.754 7.252 1.502 RESID 19 (K): N 118.817 118.817 119.856 -1.039 RESID 19 (K): HA 4.078 4.078 3.951 0.127 RESID 19 (K): C 178.049 178.049 177.249 0.800 RESID 19 (K): CA 59.731 59.731 59.379 0.352 RESID 19 (K): CB 32.523 32.523 32.128 0.395 RESID 19 (K): H 8.299 8.299 8.662 -0.363 RESID 20 (A): N 119.656 119.656 118.934 0.722 RESID 20 (A): HA 4.347 4.347 4.371 -0.024 RESID 20 (A): C 178.532 178.532 178.665 -0.133 RESID 20 (A): CA 52.853 52.853 52.750 0.103 RESID 20 (A): CB 18.832 18.832 19.054 -0.222 RESID 20 (A): H 7.425 7.425 7.542 -0.117 RESID 21 (L): N 118.594 118.594 120.289 -1.695 RESID 21 (L): HA 4.297 4.297 4.081 0.216 RESID 21 (L): C 177.784 177.784 177.748 0.036 RESID 21 (L): CA 55.750 55.750 56.120 -0.370 RESID 21 (L): CB 42.898 42.898 42.687 0.211 RESID 21 (L): H 7.508 7.508 7.846 -0.338 RESID 22 (G): N 106.650 106.650 105.141 1.509 RESID 22 (G): C 173.605 173.605 173.575 0.030 RESID 22 (G): CA 45.330 45.330 44.476 0.854 RESID 22 (G): H 7.814 7.814 7.990 -0.176 RESID 23 (G): N 108.011 108.011 109.502 -1.491 RESID 23 (G): C 174.061 174.061 173.431 0.630 RESID 23 (G): CA 44.772 44.772 44.711 0.061 RESID 23 (G): H 8.139 8.139 8.357 -0.218 RESID 24 (G): N 107.826 107.826 106.607 1.219 RESID 24 (G): C 175.046 175.046 174.056 0.990 RESID 24 (G): CA 44.422 44.422 44.821 -0.399 RESID 24 (G): H 8.497 8.497 8.198 0.299 RESID 25 (G): N 108.830 108.830 112.057 -3.227 RESID 25 (G): C 176.272 176.272 175.662 0.610 RESID 25 (G): CA 47.101 47.101 45.371 1.730 RESID 25 (G): H 8.616 8.616 8.184 0.432 RESID 26 (R): N 123.109 123.109 123.365 -0.256 RESID 26 (R): HA 4.283 4.283 4.169 0.114 RESID 26 (R): C 177.848 177.848 178.322 -0.474 RESID 26 (R): CA 57.663 57.663 58.181 -0.518 RESID 26 (R): CB 29.811 29.811 30.169 -0.358 RESID 26 (R): H 8.770 8.770 8.384 0.386 RESID 27 (I): N 118.104 118.104 118.927 -0.823 RESID 27 (I): HA 3.787 3.787 3.826 -0.039 RESID 27 (I): C 177.473 177.473 178.086 -0.613 RESID 27 (I): CA 63.036 63.036 64.597 -1.561 RESID 27 (I): CB 36.664 36.664 37.526 -0.862 RESID 27 (I): H 7.708 7.708 8.126 -0.418 RESID 28 (E): N 119.934 119.934 119.274 0.660 RESID 28 (E): HA 3.954 3.954 3.882 0.072 RESID 28 (E): C 179.514 179.514 178.736 0.778 RESID 28 (E): CA 59.450 59.450 60.306 -0.855 RESID 28 (E): CB 29.600 29.600 29.235 0.365 RESID 28 (E): H 7.872 7.872 8.228 -0.356 RESID 29 (E): N 118.134 118.134 119.491 -1.357 RESID 29 (E): HA 4.028 4.028 4.096 -0.068 RESID 29 (E): C 179.182 179.182 179.304 -0.122 RESID 29 (E): CA 59.173 59.173 59.026 0.147 RESID 29 (E): CB 29.503 29.503 29.436 0.067 RESID 29 (E): H 8.166 8.166 7.631 0.535 RESID 30 (L): N 120.242 120.242 118.020 2.222 RESID 30 (L): HA 4.028 4.028 4.119 -0.091 RESID 30 (L): C 178.796 178.796 178.639 0.157 RESID 30 (L): CA 57.654 57.654 56.804 0.850 RESID 30 (L): CB 41.629 41.629 41.962 -0.333 RESID 30 (L): H 7.695 7.695 7.521 0.174 RESID 31 (K): N 120.506 120.506 120.528 -0.022 RESID 31 (K): HA 3.532 3.532 4.054 -0.522 RESID 31 (K): C 178.919 178.919 178.386 0.533 RESID 31 (K): CA 60.240 60.240 59.379 0.861 RESID 31 (K): CB 32.015 32.015 32.304 -0.289 RESID 31 (K): H 8.561 8.561 7.797 0.764 RESID 32 (K): N 118.566 118.566 118.203 0.363 RESID 32 (K): C 179.392 179.392 179.331 0.061 RESID 32 (K): CA 59.356 59.356 59.551 -0.195 RESID 32 (K): CB 32.117 32.117 32.312 -0.195 RESID 32 (K): H 7.699 7.699 7.568 0.131 RESID 33 (K): N 118.964 118.964 118.434 0.530 RESID 33 (K): HA 4.117 4.117 4.216 -0.099 RESID 33 (K): C 178.355 178.355 178.574 -0.219 RESID 33 (K): CA 58.633 58.633 58.838 -0.205 RESID 33 (K): CB 31.904 31.904 32.410 -0.506 RESID 33 (K): H 7.752 7.752 7.619 0.133 RESID 34 (C): N 119.956 119.956 119.028 0.928 RESID 34 (C): HA 3.967 3.967 4.104 -0.137 RESID 34 (C): C 175.521 175.521 176.832 -1.311 RESID 34 (C): CA 60.987 60.987 63.014 -2.027 RESID 34 (C): CB 36.600 36.600 26.714 9.886 RESID 34 (C): H 8.393 8.393 7.540 0.853 RESID 35 (E): N 120.327 120.327 119.585 0.742 RESID 35 (E): HA 3.891 3.891 3.941 -0.050 RESID 35 (E): C 179.684 179.684 178.539 1.145 RESID 35 (E): CA 60.059 60.059 59.318 0.741 RESID 35 (E): CB 29.718 29.718 28.627 1.091 RESID 35 (E): H 8.558 8.558 7.945 0.613 RESID 36 (E): N 120.190 120.190 119.859 0.331 RESID 36 (E): HA 4.051 4.051 4.009 0.042 RESID 36 (E): C 179.408 179.408 178.955 0.453 RESID 36 (E): CA 59.148 59.148 58.931 0.217 RESID 36 (E): CB 29.766 29.766 29.638 0.128 RESID 36 (E): H 8.038 8.038 7.645 0.393 RESID 37 (L): N 121.102 121.102 119.446 1.656 RESID 37 (L): HA 4.079 4.079 4.207 -0.128 RESID 37 (L): C 178.279 178.279 178.271 0.008 RESID 37 (L): CA 57.803 57.803 57.403 0.400 RESID 37 (L): CB 41.502 41.502 41.797 -0.295 RESID 37 (L): H 8.065 8.065 7.502 0.563 RESID 38 (K): N 119.980 119.980 119.107 0.873 RESID 38 (K): HA 3.851 3.851 3.880 -0.029 RESID 38 (K): C 178.919 178.919 179.112 -0.193 RESID 38 (K): CA 60.794 60.794 60.211 0.583 RESID 38 (K): CB 32.863 32.863 32.150 0.713 RESID 38 (K): H 8.741 8.741 7.686 1.055 RESID 39 (K): N 118.307 118.307 117.523 0.784 RESID 39 (K): HA 4.125 4.125 4.001 0.124 RESID 39 (K): C 178.622 178.622 178.515 0.107 RESID 39 (K): CA 58.993 58.993 59.104 -0.111 RESID 39 (K): CB 32.097 32.097 31.822 0.275 RESID 39 (K): H 7.584 7.584 7.689 -0.105 RESID 40 (K): N 118.826 118.826 119.365 -0.539 RESID 40 (K): HA 4.069 4.069 4.171 -0.102 RESID 40 (K): C 179.802 179.802 178.884 0.918 RESID 40 (K): CA 59.322 59.322 58.516 0.806 RESID 40 (K): CB 32.505 32.505 32.164 0.341 RESID 40 (K): H 7.945 7.945 7.382 0.563 RESID 41 (I): N 118.958 118.958 118.405 0.553 RESID 41 (I): HA 3.659 3.659 3.768 -0.109 RESID 41 (I): C 178.146 178.146 176.889 1.257 RESID 41 (I): CA 65.037 65.037 64.217 0.820 RESID 41 (I): CB 37.950 37.950 37.806 0.144 RESID 41 (I): H 8.369 8.369 7.878 0.491 RESID 42 (E): N 120.331 120.331 117.290 3.041 RESID 42 (E): HA 4.094 4.094 4.075 0.019 RESID 42 (E): C 178.697 178.697 177.500 1.197 RESID 42 (E): CA 58.927 58.927 58.515 0.412 RESID 42 (E): CB 29.399 29.399 30.365 -0.966 RESID 42 (E): H 7.805 7.805 7.558 0.247 RESID 43 (E): N 117.120 117.120 116.411 0.709 RESID 43 (E): HA 4.291 4.291 4.178 0.113 RESID 43 (E): C 177.551 177.551 177.618 -0.067 RESID 43 (E): CA 56.800 56.800 57.125 -0.325 RESID 43 (E): CB 29.931 29.931 29.674 0.257 RESID 43 (E): H 7.701 7.701 7.575 0.126 RESID 44 (L): N 120.940 120.940 120.966 -0.026 RESID 44 (L): HA 4.251 4.251 4.023 0.228 RESID 44 (L): C 178.596 178.596 177.025 1.571 RESID 44 (L): CA 56.448 56.448 55.329 1.119 RESID 44 (L): CB 42.519 42.519 42.509 0.010 RESID 44 (L): H 7.581 7.581 7.382 0.199 RESID 45 (G): N 108.689 108.689 106.791 1.898 RESID 45 (G): C 174.853 174.853 173.722 1.131 RESID 45 (G): CA 46.233 46.233 45.496 0.737 RESID 45 (G): H 8.232 8.232 8.454 -0.222 RESID 46 (G): N 108.029 108.029 108.223 -0.194 RESID 46 (G): C 174.351 174.351 173.675 0.676 RESID 46 (G): CA 45.105 45.105 45.044 0.061 RESID 46 (G): H 8.176 8.176 7.869 0.307 RESID 47 (G): N 108.183 108.183 109.566 -1.383 RESID 47 (G): C 174.671 174.671 174.980 -0.309 RESID 47 (G): CA 45.254 45.254 44.848 0.406 RESID 47 (G): H 8.290 8.290 7.810 0.480 RESID 48 (G): N 108.616 108.616 106.942 1.674 RESID 48 (G): C 174.321 174.321 176.350 -2.029 RESID 48 (G): CA 45.192 45.192 45.334 -0.142 RESID 48 (G): H 8.027 8.027 8.197 -0.170 RESID 49 (E): N 121.057 121.057 121.661 -0.604 RESID 49 (E): HA 4.425 4.425 4.219 0.206 RESID 49 (E): C 177.072 177.072 178.664 -1.592 RESID 49 (E): CA 56.330 56.330 57.726 -1.396 RESID 49 (E): CB 29.602 29.602 29.611 -0.009 RESID 49 (E): H 8.486 8.486 8.856 -0.370 RESID 50 (V): N 122.122 122.122 119.103 3.019 RESID 50 (V): HA 3.792 3.792 3.531 0.261 RESID 50 (V): C 176.774 176.774 177.258 -0.484 RESID 50 (V): CA 64.864 64.864 65.619 -0.755 RESID 50 (V): CB 32.179 32.179 31.458 0.721 RESID 50 (V): H 8.095 8.095 8.038 0.057 RESID 51 (K): N 120.602 120.602 117.865 2.737 RESID 51 (K): HA 4.195 4.195 4.132 0.063 RESID 51 (K): C 178.530 178.530 178.406 0.124 RESID 51 (K): CA 59.348 59.348 58.390 0.958 RESID 51 (K): CB 32.265 32.265 32.219 0.045 RESID 51 (K): H 8.268 8.268 7.705 0.563 RESID 52 (K): N 117.547 117.547 120.911 -3.364 RESID 52 (K): HA 4.162 4.162 4.064 0.098 RESID 52 (K): C 179.132 179.132 178.915 0.217 RESID 52 (K): CA 58.811 58.811 59.470 -0.659 RESID 52 (K): CB 32.054 32.054 32.299 -0.245 RESID 52 (K): H 7.595 7.595 7.892 -0.297 RESID 53 (V): N 119.190 119.190 118.098 1.092 RESID 53 (V): HA 3.767 3.767 4.012 -0.245 RESID 53 (V): C 177.933 177.933 178.317 -0.384 RESID 53 (V): CA 66.065 66.065 65.277 0.788 RESID 53 (V): CB 31.248 31.248 31.188 0.060 RESID 53 (V): H 7.597 7.597 7.547 0.050 RESID 54 (E): N 120.226 120.226 119.012 1.214 RESID 54 (E): HA 3.833 3.833 3.979 -0.146 RESID 54 (E): C 179.352 179.352 178.551 0.801 RESID 54 (E): CA 59.153 59.153 59.370 -0.217 RESID 54 (E): CB 29.224 29.224 29.457 -0.233 RESID 54 (E): H 8.609 8.609 7.664 0.945 RESID 55 (E): N 119.148 119.148 118.942 0.206 RESID 55 (E): HA 4.084 4.084 4.139 -0.055 RESID 55 (E): C 179.084 179.084 178.742 0.342 RESID 55 (E): CA 59.295 59.295 58.772 0.523 RESID 55 (E): CB 29.361 29.361 29.720 -0.358 RESID 55 (E): H 7.713 7.713 7.689 0.024 RESID 56 (E): N 120.301 120.301 119.495 0.806 RESID 56 (E): HA 4.079 4.079 4.120 -0.041 RESID 56 (E): C 179.773 179.773 179.219 0.554 RESID 56 (E): CA 59.528 59.528 59.175 0.353 RESID 56 (E): CB 30.162 30.162 29.724 0.438 RESID 56 (E): H 7.899 7.899 7.569 0.330 RESID 57 (V): N 121.536 121.536 118.220 3.316 RESID 57 (V): HA 3.540 3.540 3.747 -0.207 RESID 57 (V): C 176.984 176.984 177.463 -0.479 RESID 57 (V): CA 66.734 66.734 65.510 1.224 RESID 57 (V): CB 31.425 31.425 31.657 -0.233 RESID 57 (V): H 8.652 8.652 7.579 1.073 RESID 58 (K): N 120.219 120.219 119.951 0.268 RESID 58 (K): HA 4.199 4.199 4.110 0.089 RESID 58 (K): C 178.972 178.972 178.365 0.607 RESID 58 (K): CA 59.357 59.357 59.554 -0.197 RESID 58 (K): CB 32.186 32.186 32.272 -0.086 RESID 58 (K): H 7.791 7.791 7.523 0.268 RESID 59 (K): N 118.252 118.252 119.878 -1.626 RESID 59 (K): HA 4.069 4.069 4.140 -0.071 RESID 59 (K): C 179.180 179.180 178.599 0.581 RESID 59 (K): CA 59.285 59.285 58.786 0.499 RESID 59 (K): CB 32.345 32.345 32.571 -0.226 RESID 59 (K): H 7.849 7.849 7.523 0.326 RESID 60 (L): N 121.243 121.243 119.761 1.482 RESID 60 (L): HA 4.242 4.242 4.145 0.097 RESID 60 (L): C 178.413 178.413 178.081 0.332 RESID 60 (L): CA 57.798 57.798 57.193 0.605 RESID 60 (L): CB 41.150 41.150 42.141 -0.991 RESID 60 (L): H 7.825 7.825 7.543 0.282 RESID 61 (E): N 118.844 118.844 120.142 -1.298 RESID 61 (E): HA 3.800 3.800 3.905 -0.105 RESID 61 (E): C 179.078 179.078 178.584 0.494 RESID 61 (E): CA 60.104 60.104 59.874 0.230 RESID 61 (E): CB 29.864 29.864 29.637 0.227 RESID 61 (E): H 8.582 8.582 7.714 0.868 RESID 62 (E): N 117.659 117.659 118.817 -1.158 RESID 62 (E): HA 3.990 3.990 4.044 -0.054 RESID 62 (E): C 178.847 178.847 178.915 -0.068 RESID 62 (E): CA 59.067 59.067 58.975 0.092 RESID 62 (E): CB 29.440 29.440 29.613 -0.173 RESID 62 (E): H 8.032 8.032 7.653 0.379 RESID 63 (E): N 119.290 119.290 119.186 0.104 RESID 63 (E): HA 4.012 4.012 4.061 -0.049 RESID 63 (E): C 179.784 179.784 179.140 0.644 RESID 63 (E): CA 59.300 59.300 59.455 -0.154 RESID 63 (E): CB 29.728 29.728 29.633 0.095 RESID 63 (E): H 7.958 7.958 7.485 0.473 RESID 64 (I): N 118.453 118.453 118.305 0.148 RESID 64 (I): HA 3.711 3.711 3.834 -0.123 RESID 64 (I): C 177.655 177.655 178.056 -0.401 RESID 64 (I): CA 64.256 64.256 63.922 0.334 RESID 64 (I): CB 38.002 38.002 37.711 0.291 RESID 64 (I): H 8.160 8.160 7.537 0.623 RESID 65 (K): N 118.871 118.871 119.324 -0.453 RESID 65 (K): HA 4.111 4.111 4.091 0.020 RESID 65 (K): C 177.076 177.076 177.794 -0.718 RESID 65 (K): CA 58.421 58.421 58.593 -0.172 RESID 65 (K): CB 32.639 32.639 32.146 0.493 RESID 65 (K): H 7.664 7.664 7.762 -0.098 RESID 66 (K): N 116.944 116.944 118.708 -1.764 RESID 66 (K): HA 4.320 4.320 4.102 0.218 RESID 66 (K): C 175.897 175.897 177.864 -1.967 RESID 66 (K): CA 56.352 56.352 57.884 -1.532 RESID 66 (K): CB 33.024 33.024 32.406 0.618 RESID 66 (K): H 7.246 7.246 7.486 -0.240 N HA C CA CB H RESID 4 (V): -2.242 0.127 -0.073 -0.044 -0.050 -0.430 RESID 5 (K): 3.486 -0.179 0.491 -0.190 0.061 -0.553 RESID 6 (A): -1.813 -0.028 1.446 0.519 -0.347 0.308 RESID 7 (L): 0.359 0.133 -0.265 0.489 -0.062 0.227 RESID 8 (E): 1.777 -0.192 0.815 0.370 0.126 0.603 RESID 9 (E): -0.488 -0.034 1.016 0.566 0.446 0.059 RESID 10 (K): 1.493 0.053 0.588 0.121 -0.415 0.514 RESID 11 (V): 1.114 0.169 -0.494 1.238 0.397 1.000 RESID 12 (K): 3.245 0.272 0.433 -0.428 -0.213 0.344 RESID 13 (A): 0.533 -0.046 1.465 0.528 -0.523 0.115 RESID 14 (L): 0.342 0.071 -0.341 0.424 -0.556 0.584 RESID 15 (E): 1.589 -0.296 -0.483 -0.151 -0.674 0.857 RESID 16 (E): -2.521 -0.060 -0.069 0.047 -0.088 -0.478 RESID 17 (K): -0.235 -0.006 0.791 -0.231 -0.011 0.285 RESID 18 (V): -0.458 -0.117 0.357 0.527 -0.280 1.502 RESID 19 (K): -1.039 0.127 0.800 0.352 0.395 -0.363 RESID 20 (A): 0.722 -0.024 -0.133 0.103 -0.222 -0.117 RESID 21 (L): -1.695 0.216 0.036 -0.370 0.211 -0.338 RESID 22 (G): 1.509 ----- 0.030 0.854 ----- -0.176 RESID 23 (G): -1.491 ----- 0.630 0.061 ----- -0.218 RESID 24 (G): 1.219 ----- 0.990 -0.399 ----- 0.299 RESID 25 (G): -3.227 ----- 0.610 1.730 ----- 0.432 RESID 26 (R): -0.256 0.114 -0.474 -0.518 -0.358 0.386 RESID 27 (I): -0.823 -0.039 -0.613 -1.561 -0.862 -0.418 RESID 28 (E): 0.660 0.072 0.778 -0.855 0.365 -0.356 RESID 29 (E): -1.357 -0.068 -0.122 0.147 0.067 0.535 RESID 30 (L): 2.222 -0.091 0.157 0.850 -0.333 0.174 RESID 31 (K): -0.022 -0.522 0.533 0.861 -0.289 0.764 RESID 32 (K): 0.363 ----- 0.061 -0.195 -0.195 0.131 RESID 33 (K): 0.530 -0.099 -0.219 -0.205 -0.506 0.133 RESID 34 (C): 0.928 -0.137 -1.311 -2.027 9.886 0.853 RESID 35 (E): 0.742 -0.050 1.145 0.741 1.091 0.613 RESID 36 (E): 0.331 0.042 0.453 0.217 0.128 0.393 RESID 37 (L): 1.656 -0.128 0.008 0.400 -0.295 0.563 RESID 38 (K): 0.873 -0.029 -0.193 0.583 0.713 1.055 RESID 39 (K): 0.784 0.124 0.107 -0.111 0.275 -0.105 RESID 40 (K): -0.539 -0.102 0.918 0.806 0.341 0.563 RESID 41 (I): 0.553 -0.109 1.257 0.820 0.144 0.491 RESID 42 (E): 3.041 0.019 1.197 0.412 -0.966 0.247 RESID 43 (E): 0.709 0.113 -0.067 -0.325 0.257 0.126 RESID 44 (L): -0.026 0.228 1.571 1.119 0.010 0.199 RESID 45 (G): 1.898 ----- 1.131 0.737 ----- -0.222 RESID 46 (G): -0.194 ----- 0.676 0.061 ----- 0.307 RESID 47 (G): -1.383 ----- -0.309 0.406 ----- 0.480 RESID 48 (G): 1.674 ----- -2.029 -0.142 ----- -0.170 RESID 49 (E): -0.604 0.206 -1.592 -1.396 -0.009 -0.370 RESID 50 (V): 3.019 0.261 -0.484 -0.755 0.721 0.057 RESID 51 (K): 2.737 0.063 0.124 0.958 0.045 0.563 RESID 52 (K): -3.364 0.098 0.217 -0.659 -0.245 -0.297 RESID 53 (V): 1.092 -0.245 -0.384 0.788 0.060 0.050 RESID 54 (E): 1.214 -0.146 0.801 -0.217 -0.233 0.945 RESID 55 (E): 0.206 -0.055 0.342 0.523 -0.358 0.024 RESID 56 (E): 0.806 -0.041 0.554 0.353 0.438 0.330 RESID 57 (V): 3.316 -0.207 -0.479 1.224 -0.233 1.073 RESID 58 (K): 0.268 0.089 0.607 -0.197 -0.086 0.268 RESID 59 (K): -1.626 -0.071 0.581 0.499 -0.226 0.326 RESID 60 (L): 1.482 0.097 0.332 0.605 -0.991 0.282 RESID 61 (E): -1.298 -0.105 0.494 0.230 0.227 0.868 RESID 62 (E): -1.158 -0.054 -0.068 0.092 -0.173 0.379 RESID 63 (E): 0.104 -0.049 0.644 -0.154 0.095 0.473 RESID 64 (I): 0.148 -0.123 -0.401 0.334 0.291 0.623 RESID 65 (K): -0.453 0.020 -0.718 -0.172 0.493 -0.098 RESID 66 (K): -1.764 0.218 -1.967 -1.532 0.618 -0.240 DATA CS_STAT_INFO N RMS: 1.569 ppm Count: 63 Average Difference: -0.296 +/- 1.553 ppm DATA CS_STAT_INFO HA RMS: 0.177 ppm Count: 71 Average Difference: -0.005 +/- 0.178 ppm DATA CS_STAT_INFO C RMS: 0.793 ppm Count: 64 Average Difference: -0.209 +/- 0.770 ppm DATA CS_STAT_INFO CA RMS: 0.713 ppm Count: 64 Average Difference: -0.157 +/- 0.701 ppm DATA CS_STAT_INFO CB RMS: 1.384 ppm Count: 56 Average Difference: -0.146 +/- 1.388 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 64 Average Difference: -0.250 +/- 0.447 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.246 4.246 4.394 -0.148 RESID 3 (R): C 178.379 178.379 177.118 1.261 RESID 3 (R): CA 58.367 58.367 56.790 1.577 RESID 3 (R): CB 30.691 30.691 31.056 -0.365 RESID 3 (R): H 7.905 7.905 8.545 -0.640 RESID 4 (V): N 118.966 118.966 119.767 -0.801 RESID 4 (V): HA 3.803 3.803 3.786 0.017 RESID 4 (V): C 176.968 176.968 177.040 -0.072 RESID 4 (V): CA 65.441 65.441 65.744 -0.303 RESID 4 (V): CB 31.710 31.710 31.534 0.176 RESID 4 (V): H 8.070 8.070 8.393 -0.323 RESID 5 (K): N 122.058 122.058 120.323 1.735 RESID 5 (K): HA 4.154 4.154 4.202 -0.048 RESID 5 (K): C 178.553 178.553 178.456 0.097 RESID 5 (K): CA 58.712 58.712 59.267 -0.555 RESID 5 (K): CB 31.788 31.788 32.063 -0.275 RESID 5 (K): H 7.798 7.798 8.365 -0.567 RESID 6 (A): N 119.955 119.955 119.758 0.197 RESID 6 (A): HA 4.198 4.198 4.259 -0.061 RESID 6 (A): C 180.974 180.974 179.896 1.078 RESID 6 (A): CA 54.850 54.850 54.326 0.524 RESID 6 (A): CB 17.995 17.995 18.193 -0.198 RESID 6 (A): H 7.928 7.928 8.189 -0.261 RESID 7 (L): N 119.211 119.211 119.724 -0.513 RESID 7 (L): HA 4.124 4.124 4.015 0.109 RESID 7 (L): C 178.353 178.353 178.527 -0.174 RESID 7 (L): CA 57.658 57.658 57.267 0.391 RESID 7 (L): CB 41.971 41.971 42.250 -0.279 RESID 7 (L): H 7.594 7.594 7.792 -0.198 RESID 8 (E): N 120.258 120.258 118.028 2.230 RESID 8 (E): HA 3.846 3.846 4.066 -0.220 RESID 8 (E): C 179.546 179.546 178.755 0.791 RESID 8 (E): CA 60.006 60.006 59.472 0.534 RESID 8 (E): CB 29.683 29.683 29.610 0.073 RESID 8 (E): H 8.382 8.382 7.816 0.566 RESID 9 (E): N 118.584 118.584 119.011 -0.427 RESID 9 (E): HA 4.039 4.039 4.146 -0.107 RESID 9 (E): C 179.635 179.635 178.570 1.065 RESID 9 (E): CA 59.235 59.235 58.501 0.735 RESID 9 (E): CB 29.358 29.358 28.955 0.403 RESID 9 (E): H 7.908 7.908 7.915 -0.007 RESID 10 (K): N 120.956 120.956 119.523 1.433 RESID 10 (K): HA 4.190 4.190 4.196 -0.006 RESID 10 (K): C 179.395 179.395 178.696 0.699 RESID 10 (K): CA 59.231 59.231 59.063 0.168 RESID 10 (K): CB 32.211 32.211 32.718 -0.507 RESID 10 (K): H 8.009 8.009 7.542 0.467 RESID 11 (V): N 119.577 119.577 117.894 1.683 RESID 11 (V): HA 3.844 3.844 3.758 0.086 RESID 11 (V): C 177.078 177.078 177.527 -0.449 RESID 11 (V): CA 66.407 66.407 64.950 1.458 RESID 11 (V): CB 31.252 31.252 31.090 0.162 RESID 11 (V): H 8.488 8.488 7.518 0.970 RESID 12 (K): N 122.864 122.864 119.850 3.014 RESID 12 (K): HA 4.189 4.189 4.040 0.149 RESID 12 (K): C 178.755 178.755 178.232 0.523 RESID 12 (K): CA 59.375 59.375 59.607 -0.232 RESID 12 (K): CB 31.991 31.991 31.690 0.301 RESID 12 (K): H 7.944 7.944 7.630 0.314 RESID 13 (A): N 121.202 121.202 121.114 0.088 RESID 13 (A): HA 4.209 4.209 4.311 -0.102 RESID 13 (A): C 181.060 181.060 179.295 1.765 RESID 13 (A): CA 54.710 54.710 53.830 0.880 RESID 13 (A): CB 17.861 17.861 18.178 -0.317 RESID 13 (A): H 7.563 7.563 7.545 0.018 RESID 14 (L): N 120.014 120.014 119.662 0.352 RESID 14 (L): HA 4.072 4.072 4.025 0.047 RESID 14 (L): C 177.862 177.862 178.147 -0.285 RESID 14 (L): CA 57.864 57.864 57.311 0.553 RESID 14 (L): CB 41.539 41.539 42.074 -0.535 RESID 14 (L): H 8.087 8.087 7.528 0.559 RESID 15 (E): N 121.644 121.644 120.233 1.411 RESID 15 (E): HA 3.692 3.692 4.013 -0.321 RESID 15 (E): C 177.819 177.819 178.310 -0.491 RESID 15 (E): CA 59.239 59.239 59.300 -0.061 RESID 15 (E): CB 28.865 28.865 29.617 -0.752 RESID 15 (E): H 8.542 8.542 7.660 0.882 RESID 16 (E): N 116.016 116.016 118.359 -2.343 RESID 16 (E): HA 3.955 3.955 3.999 -0.044 RESID 16 (E): C 179.159 179.159 179.188 -0.029 RESID 16 (E): CA 59.324 59.324 59.213 0.111 RESID 16 (E): CB 29.060 29.060 29.174 -0.114 RESID 16 (E): H 7.492 7.492 7.897 -0.405 RESID 17 (K): N 118.546 118.546 119.017 -0.471 RESID 17 (K): HA 4.117 4.117 4.136 -0.019 RESID 17 (K): C 178.976 178.976 178.428 0.548 RESID 17 (K): CA 58.837 58.837 59.035 -0.198 RESID 17 (K): CB 32.538 32.538 32.572 -0.034 RESID 17 (K): H 7.720 7.720 7.487 0.233 RESID 18 (V): N 118.376 118.376 118.476 -0.100 RESID 18 (V): HA 3.711 3.711 3.780 -0.069 RESID 18 (V): C 178.765 178.765 178.586 0.179 RESID 18 (V): CA 66.237 66.237 65.527 0.710 RESID 18 (V): CB 31.682 31.682 31.754 -0.072 RESID 18 (V): H 8.754 8.754 7.289 1.465 RESID 19 (K): N 118.817 118.817 118.686 0.131 RESID 19 (K): HA 4.078 4.078 3.980 0.098 RESID 19 (K): C 178.049 178.049 177.795 0.254 RESID 19 (K): CA 59.731 59.731 59.299 0.432 RESID 19 (K): CB 32.523 32.523 32.162 0.361 RESID 19 (K): H 8.299 8.299 8.534 -0.235 RESID 20 (A): N 119.656 119.656 119.543 0.113 RESID 20 (A): HA 4.347 4.347 4.345 0.002 RESID 20 (A): C 178.532 178.532 178.281 0.251 RESID 20 (A): CA 52.853 52.853 52.971 -0.118 RESID 20 (A): CB 18.832 18.832 18.842 -0.010 RESID 20 (A): H 7.425 7.425 7.595 -0.170 RESID 21 (L): N 118.594 118.594 119.003 -0.409 RESID 21 (L): HA 4.297 4.297 4.176 0.121 RESID 21 (L): C 177.784 177.784 178.029 -0.245 RESID 21 (L): CA 55.750 55.750 56.465 -0.715 RESID 21 (L): CB 42.898 42.898 42.559 0.339 RESID 21 (L): H 7.508 7.508 7.829 -0.321 RESID 22 (G): N 106.650 106.650 104.519 2.131 RESID 22 (G): C 173.605 173.605 172.924 0.681 RESID 22 (G): CA 45.330 45.330 44.556 0.774 RESID 22 (G): H 7.814 7.814 7.779 0.035 RESID 23 (G): N 108.011 108.011 107.852 0.159 RESID 23 (G): C 174.061 174.061 173.180 0.881 RESID 23 (G): CA 44.772 44.772 45.231 -0.459 RESID 23 (G): H 8.139 8.139 7.812 0.327 RESID 24 (G): N 107.826 107.826 108.477 -0.651 RESID 24 (G): C 175.046 175.046 174.688 0.358 RESID 24 (G): CA 44.422 44.422 44.977 -0.555 RESID 24 (G): H 8.497 8.497 8.532 -0.035 RESID 25 (G): N 108.830 108.830 109.344 -0.514 RESID 25 (G): C 176.272 176.272 175.475 0.797 RESID 25 (G): CA 47.101 47.101 45.277 1.824 RESID 25 (G): H 8.616 8.616 7.794 0.822 RESID 26 (R): N 123.109 123.109 124.126 -1.017 RESID 26 (R): HA 4.283 4.283 4.138 0.145 RESID 26 (R): C 177.848 177.848 177.983 -0.135 RESID 26 (R): CA 57.663 57.663 58.142 -0.480 RESID 26 (R): CB 29.811 29.811 29.276 0.536 RESID 26 (R): H 8.770 8.770 8.722 0.048 RESID 27 (I): N 118.104 118.104 118.976 -0.872 RESID 27 (I): HA 3.787 3.787 3.739 0.048 RESID 27 (I): C 177.473 177.473 177.844 -0.371 RESID 27 (I): CA 63.036 63.036 64.034 -0.998 RESID 27 (I): CB 36.664 36.664 37.223 -0.559 RESID 27 (I): H 7.708 7.708 8.024 -0.316 RESID 28 (E): N 119.934 119.934 119.547 0.387 RESID 28 (E): HA 3.954 3.954 3.834 0.120 RESID 28 (E): C 179.514 179.514 178.629 0.885 RESID 28 (E): CA 59.450 59.450 59.808 -0.358 RESID 28 (E): CB 29.600 29.600 29.226 0.374 RESID 28 (E): H 7.872 7.872 8.298 -0.426 RESID 29 (E): N 118.134 118.134 119.853 -1.719 RESID 29 (E): HA 4.028 4.028 4.064 -0.036 RESID 29 (E): C 179.182 179.182 179.070 0.112 RESID 29 (E): CA 59.173 59.173 59.030 0.143 RESID 29 (E): CB 29.503 29.503 29.478 0.025 RESID 29 (E): H 8.166 8.166 7.799 0.367 RESID 30 (L): N 120.242 120.242 117.514 2.728 RESID 30 (L): HA 4.028 4.028 4.068 -0.040 RESID 30 (L): C 178.796 178.796 178.522 0.274 RESID 30 (L): CA 57.654 57.654 57.072 0.582 RESID 30 (L): CB 41.629 41.629 41.873 -0.244 RESID 30 (L): H 7.695 7.695 7.580 0.115 RESID 31 (K): N 120.506 120.506 119.254 1.252 RESID 31 (K): HA 3.532 3.532 4.086 -0.554 RESID 31 (K): C 178.919 178.919 178.010 0.909 RESID 31 (K): CA 60.240 60.240 59.026 1.214 RESID 31 (K): CB 32.015 32.015 32.474 -0.459 RESID 31 (K): H 8.561 8.561 7.658 0.903 RESID 32 (K): N 118.566 118.566 119.584 -1.018 RESID 32 (K): C 179.392 179.392 178.947 0.445 RESID 32 (K): CA 59.356 59.356 59.736 -0.380 RESID 32 (K): CB 32.117 32.117 32.344 -0.228 RESID 32 (K): H 7.699 7.699 7.515 0.184 RESID 33 (K): N 118.964 118.964 117.747 1.217 RESID 33 (K): HA 4.117 4.117 4.049 0.068 RESID 33 (K): C 178.355 178.355 178.740 -0.385 RESID 33 (K): CA 58.633 58.633 58.996 -0.363 RESID 33 (K): CB 31.904 31.904 32.110 -0.206 RESID 33 (K): H 7.752 7.752 7.698 0.054 RESID 34 (C): N 119.956 119.956 117.946 2.010 RESID 34 (C): HA 3.967 3.967 4.119 -0.152 RESID 34 (C): C 175.521 175.521 176.895 -1.374 RESID 34 (C): CA 60.987 60.987 62.886 -1.899 RESID 34 (C): CB 36.600 36.600 26.840 9.760 RESID 34 (C): H 8.393 8.393 7.559 0.834 RESID 35 (E): N 120.327 120.327 120.023 0.304 RESID 35 (E): HA 3.891 3.891 3.929 -0.038 RESID 35 (E): C 179.684 179.684 178.810 0.874 RESID 35 (E): CA 60.059 60.059 59.247 0.812 RESID 35 (E): CB 29.718 29.718 28.642 1.076 RESID 35 (E): H 8.558 8.558 7.815 0.743 RESID 36 (E): N 120.190 120.190 119.512 0.678 RESID 36 (E): HA 4.051 4.051 3.983 0.068 RESID 36 (E): C 179.408 179.408 178.976 0.432 RESID 36 (E): CA 59.148 59.148 59.233 -0.084 RESID 36 (E): CB 29.766 29.766 29.505 0.261 RESID 36 (E): H 8.038 8.038 7.648 0.390 RESID 37 (L): N 121.102 121.102 119.217 1.885 RESID 37 (L): HA 4.079 4.079 4.147 -0.068 RESID 37 (L): C 178.279 178.279 178.294 -0.015 RESID 37 (L): CA 57.803 57.803 57.537 0.266 RESID 37 (L): CB 41.502 41.502 41.781 -0.279 RESID 37 (L): H 8.065 8.065 7.413 0.652 RESID 38 (K): N 119.980 119.980 119.112 0.868 RESID 38 (K): HA 3.851 3.851 3.890 -0.039 RESID 38 (K): C 178.919 178.919 179.183 -0.264 RESID 38 (K): CA 60.794 60.794 59.825 0.969 RESID 38 (K): CB 32.863 32.863 32.184 0.679 RESID 38 (K): H 8.741 8.741 7.960 0.781 RESID 39 (K): N 118.307 118.307 117.855 0.452 RESID 39 (K): HA 4.125 4.125 3.999 0.126 RESID 39 (K): C 178.622 178.622 178.585 0.037 RESID 39 (K): CA 58.993 58.993 59.124 -0.131 RESID 39 (K): CB 32.097 32.097 31.767 0.330 RESID 39 (K): H 7.584 7.584 7.767 -0.183 RESID 40 (K): N 118.826 118.826 119.330 -0.504 RESID 40 (K): HA 4.069 4.069 4.175 -0.106 RESID 40 (K): C 179.802 179.802 178.764 1.038 RESID 40 (K): CA 59.322 59.322 58.622 0.700 RESID 40 (K): CB 32.505 32.505 32.417 0.088 RESID 40 (K): H 7.945 7.945 7.357 0.588 RESID 41 (I): N 118.958 118.958 119.031 -0.073 RESID 41 (I): HA 3.659 3.659 3.853 -0.194 RESID 41 (I): C 178.146 178.146 177.567 0.579 RESID 41 (I): CA 65.037 65.037 64.057 0.980 RESID 41 (I): CB 37.950 37.950 37.807 0.143 RESID 41 (I): H 8.369 8.369 8.196 0.173 RESID 42 (E): N 120.331 120.331 118.784 1.547 RESID 42 (E): HA 4.094 4.094 4.049 0.045 RESID 42 (E): C 178.697 178.697 177.957 0.740 RESID 42 (E): CA 58.927 58.927 59.320 -0.393 RESID 42 (E): CB 29.399 29.399 29.712 -0.313 RESID 42 (E): H 7.805 7.805 7.816 -0.011 RESID 43 (E): N 117.120 117.120 116.603 0.517 RESID 43 (E): HA 4.291 4.291 4.202 0.089 RESID 43 (E): C 177.551 177.551 177.617 -0.066 RESID 43 (E): CA 56.800 56.800 56.998 -0.198 RESID 43 (E): CB 29.931 29.931 29.725 0.206 RESID 43 (E): H 7.701 7.701 7.529 0.172 RESID 44 (L): N 120.940 120.940 120.473 0.467 RESID 44 (L): HA 4.251 4.251 4.162 0.089 RESID 44 (L): C 178.596 178.596 177.729 0.867 RESID 44 (L): CA 56.448 56.448 55.628 0.820 RESID 44 (L): CB 42.519 42.519 42.526 -0.007 RESID 44 (L): H 7.581 7.581 7.370 0.211 RESID 45 (G): N 108.689 108.689 106.836 1.853 RESID 45 (G): C 174.853 174.853 174.767 0.086 RESID 45 (G): CA 46.233 46.233 46.248 -0.015 RESID 45 (G): H 8.232 8.232 8.954 -0.722 RESID 46 (G): N 108.029 108.029 109.037 -1.008 RESID 46 (G): C 174.351 174.351 174.387 -0.036 RESID 46 (G): CA 45.105 45.105 45.408 -0.303 RESID 46 (G): H 8.176 8.176 8.265 -0.089 RESID 47 (G): N 108.183 108.183 107.510 0.673 RESID 47 (G): C 174.671 174.671 174.494 0.177 RESID 47 (G): CA 45.254 45.254 44.928 0.326 RESID 47 (G): H 8.290 8.290 7.616 0.674 RESID 48 (G): N 108.616 108.616 110.855 -2.239 RESID 48 (G): C 174.321 174.321 174.790 -0.469 RESID 48 (G): CA 45.192 45.192 45.779 -0.587 RESID 48 (G): H 8.027 8.027 8.362 -0.335 RESID 49 (E): N 121.057 121.057 121.959 -0.902 RESID 49 (E): HA 4.425 4.425 4.417 0.008 RESID 49 (E): C 177.072 177.072 178.418 -1.346 RESID 49 (E): CA 56.330 56.330 56.279 0.051 RESID 49 (E): CB 29.602 29.602 30.377 -0.775 RESID 49 (E): H 8.486 8.486 8.494 -0.008 RESID 50 (V): N 122.122 122.122 121.789 0.333 RESID 50 (V): HA 3.792 3.792 3.649 0.143 RESID 50 (V): C 176.774 176.774 176.798 -0.024 RESID 50 (V): CA 64.864 64.864 65.658 -0.794 RESID 50 (V): CB 32.179 32.179 31.954 0.225 RESID 50 (V): H 8.095 8.095 8.128 -0.033 RESID 51 (K): N 120.602 120.602 117.872 2.730 RESID 51 (K): HA 4.195 4.195 4.090 0.105 RESID 51 (K): C 178.530 178.530 178.589 -0.059 RESID 51 (K): CA 59.348 59.348 58.935 0.413 RESID 51 (K): CB 32.265 32.265 32.048 0.217 RESID 51 (K): H 8.268 8.268 8.270 -0.002 RESID 52 (K): N 117.547 117.547 120.457 -2.910 RESID 52 (K): HA 4.162 4.162 4.128 0.034 RESID 52 (K): C 179.132 179.132 178.792 0.340 RESID 52 (K): CA 58.811 58.811 59.408 -0.597 RESID 52 (K): CB 32.054 32.054 32.549 -0.495 RESID 52 (K): H 7.595 7.595 7.969 -0.374 RESID 53 (V): N 119.190 119.190 118.882 0.308 RESID 53 (V): HA 3.767 3.767 3.693 0.074 RESID 53 (V): C 177.933 177.933 178.106 -0.173 RESID 53 (V): CA 66.065 66.065 66.134 -0.069 RESID 53 (V): CB 31.248 31.248 31.286 -0.038 RESID 53 (V): H 7.597 7.597 7.604 -0.007 RESID 54 (E): N 120.226 120.226 119.194 1.032 RESID 54 (E): HA 3.833 3.833 3.984 -0.151 RESID 54 (E): C 179.352 179.352 178.661 0.691 RESID 54 (E): CA 59.153 59.153 59.503 -0.350 RESID 54 (E): CB 29.224 29.224 29.452 -0.228 RESID 54 (E): H 8.609 8.609 7.760 0.849 RESID 55 (E): N 119.148 119.148 119.502 -0.354 RESID 55 (E): HA 4.084 4.084 4.110 -0.026 RESID 55 (E): C 179.084 179.084 178.877 0.207 RESID 55 (E): CA 59.295 59.295 59.020 0.275 RESID 55 (E): CB 29.361 29.361 29.554 -0.193 RESID 55 (E): H 7.713 7.713 7.768 -0.055 RESID 56 (E): N 120.301 120.301 118.923 1.378 RESID 56 (E): HA 4.079 4.079 4.148 -0.069 RESID 56 (E): C 179.773 179.773 179.154 0.619 RESID 56 (E): CA 59.528 59.528 59.295 0.233 RESID 56 (E): CB 30.162 30.162 29.734 0.428 RESID 56 (E): H 7.899 7.899 7.597 0.302 RESID 57 (V): N 121.536 121.536 119.683 1.853 RESID 57 (V): HA 3.540 3.540 3.892 -0.352 RESID 57 (V): C 176.984 176.984 177.792 -0.808 RESID 57 (V): CA 66.734 66.734 65.468 1.266 RESID 57 (V): CB 31.425 31.425 30.918 0.507 RESID 57 (V): H 8.652 8.652 7.558 1.094 RESID 58 (K): N 120.219 120.219 119.994 0.225 RESID 58 (K): HA 4.199 4.199 4.113 0.086 RESID 58 (K): C 178.972 178.972 178.695 0.277 RESID 58 (K): CA 59.357 59.357 59.269 0.088 RESID 58 (K): CB 32.186 32.186 32.118 0.068 RESID 58 (K): H 7.791 7.791 7.472 0.319 RESID 59 (K): N 118.252 118.252 119.480 -1.228 RESID 59 (K): HA 4.069 4.069 4.179 -0.110 RESID 59 (K): C 179.180 179.180 178.570 0.610 RESID 59 (K): CA 59.285 59.285 58.955 0.330 RESID 59 (K): CB 32.345 32.345 32.241 0.104 RESID 59 (K): H 7.849 7.849 7.525 0.324 RESID 60 (L): N 121.243 121.243 119.815 1.428 RESID 60 (L): HA 4.242 4.242 4.154 0.088 RESID 60 (L): C 178.413 178.413 178.123 0.290 RESID 60 (L): CA 57.798 57.798 57.194 0.604 RESID 60 (L): CB 41.150 41.150 42.206 -1.056 RESID 60 (L): H 7.825 7.825 7.541 0.284 RESID 61 (E): N 118.844 118.844 120.150 -1.306 RESID 61 (E): HA 3.800 3.800 3.938 -0.138 RESID 61 (E): C 179.078 179.078 178.573 0.505 RESID 61 (E): CA 60.104 60.104 59.979 0.125 RESID 61 (E): CB 29.864 29.864 29.644 0.220 RESID 61 (E): H 8.582 8.582 7.722 0.860 RESID 62 (E): N 117.659 117.659 118.643 -0.984 RESID 62 (E): HA 3.990 3.990 4.051 -0.061 RESID 62 (E): C 178.847 178.847 178.958 -0.111 RESID 62 (E): CA 59.067 59.067 58.916 0.151 RESID 62 (E): CB 29.440 29.440 29.643 -0.203 RESID 62 (E): H 8.032 8.032 7.628 0.404 RESID 63 (E): N 119.290 119.290 119.161 0.129 RESID 63 (E): HA 4.012 4.012 4.075 -0.063 RESID 63 (E): C 179.784 179.784 179.418 0.366 RESID 63 (E): CA 59.300 59.300 59.244 0.056 RESID 63 (E): CB 29.728 29.728 29.433 0.295 RESID 63 (E): H 7.958 7.958 7.469 0.489 RESID 64 (I): N 118.453 118.453 119.306 -0.853 RESID 64 (I): HA 3.711 3.711 3.758 -0.047 RESID 64 (I): C 177.655 177.655 178.349 -0.694 RESID 64 (I): CA 64.256 64.256 64.276 -0.020 RESID 64 (I): CB 38.002 38.002 37.472 0.530 RESID 64 (I): H 8.160 8.160 7.604 0.556 RESID 65 (K): N 118.871 118.871 119.426 -0.555 RESID 65 (K): HA 4.111 4.111 4.079 0.032 RESID 65 (K): C 177.076 177.076 177.902 -0.826 RESID 65 (K): CA 58.421 58.421 58.638 -0.216 RESID 65 (K): CB 32.639 32.639 32.025 0.614 RESID 65 (K): H 7.664 7.664 7.590 0.074 RESID 66 (K): N 116.944 116.944 116.553 0.391 RESID 66 (K): HA 4.320 4.320 4.107 0.213 RESID 66 (K): C 175.897 175.897 177.248 -1.351 RESID 66 (K): CA 56.352 56.352 57.711 -1.359 RESID 66 (K): CB 33.024 33.024 33.069 -0.045 RESID 66 (K): H 7.246 7.246 7.863 -0.617 N HA C CA CB H RESID 4 (V): -0.801 0.017 -0.072 -0.303 0.176 -0.323 RESID 5 (K): 1.735 -0.048 0.097 -0.555 -0.275 -0.567 RESID 6 (A): 0.197 -0.061 1.078 0.524 -0.198 -0.261 RESID 7 (L): -0.513 0.109 -0.174 0.391 -0.279 -0.198 RESID 8 (E): 2.230 -0.220 0.791 0.534 0.073 0.566 RESID 9 (E): -0.427 -0.107 1.065 0.735 0.403 -0.007 RESID 10 (K): 1.433 -0.006 0.699 0.168 -0.507 0.467 RESID 11 (V): 1.683 0.086 -0.449 1.458 0.162 0.970 RESID 12 (K): 3.014 0.149 0.523 -0.232 0.301 0.314 RESID 13 (A): 0.088 -0.102 1.765 0.880 -0.317 0.018 RESID 14 (L): 0.352 0.047 -0.285 0.553 -0.535 0.559 RESID 15 (E): 1.411 -0.321 -0.491 -0.061 -0.752 0.882 RESID 16 (E): -2.343 -0.044 -0.029 0.111 -0.114 -0.405 RESID 17 (K): -0.471 -0.019 0.548 -0.198 -0.034 0.233 RESID 18 (V): -0.100 -0.069 0.179 0.710 -0.072 1.465 RESID 19 (K): 0.131 0.098 0.254 0.432 0.361 -0.235 RESID 20 (A): 0.113 0.002 0.251 -0.118 -0.010 -0.170 RESID 21 (L): -0.409 0.121 -0.245 -0.715 0.339 -0.321 RESID 22 (G): 2.131 ----- 0.681 0.774 ----- 0.035 RESID 23 (G): 0.159 ----- 0.881 -0.459 ----- 0.327 RESID 24 (G): -0.651 ----- 0.358 -0.555 ----- -0.035 RESID 25 (G): -0.514 ----- 0.797 1.824 ----- 0.822 RESID 26 (R): -1.017 0.145 -0.135 -0.480 0.536 0.048 RESID 27 (I): -0.872 0.048 -0.371 -0.998 -0.559 -0.316 RESID 28 (E): 0.387 0.120 0.885 -0.358 0.374 -0.426 RESID 29 (E): -1.719 -0.036 0.112 0.143 0.025 0.367 RESID 30 (L): 2.728 -0.040 0.274 0.582 -0.244 0.115 RESID 31 (K): 1.252 -0.554 0.909 1.214 -0.459 0.903 RESID 32 (K): -1.018 ----- 0.445 -0.380 -0.228 0.184 RESID 33 (K): 1.217 0.068 -0.385 -0.363 -0.206 0.054 RESID 34 (C): 2.010 -0.152 -1.374 -1.899 9.760 0.834 RESID 35 (E): 0.304 -0.038 0.874 0.812 1.076 0.743 RESID 36 (E): 0.678 0.068 0.432 -0.084 0.261 0.390 RESID 37 (L): 1.885 -0.068 -0.015 0.266 -0.279 0.652 RESID 38 (K): 0.868 -0.039 -0.264 0.969 0.679 0.781 RESID 39 (K): 0.452 0.126 0.037 -0.131 0.330 -0.183 RESID 40 (K): -0.504 -0.106 1.038 0.700 0.088 0.588 RESID 41 (I): -0.073 -0.194 0.579 0.980 0.143 0.173 RESID 42 (E): 1.547 0.045 0.740 -0.393 -0.313 -0.011 RESID 43 (E): 0.517 0.089 -0.066 -0.198 0.206 0.172 RESID 44 (L): 0.467 0.089 0.867 0.820 -0.007 0.211 RESID 45 (G): 1.853 ----- 0.086 -0.015 ----- -0.722 RESID 46 (G): -1.008 ----- -0.036 -0.303 ----- -0.089 RESID 47 (G): 0.673 ----- 0.177 0.326 ----- 0.674 RESID 48 (G): -2.239 ----- -0.469 -0.587 ----- -0.335 RESID 49 (E): -0.902 0.008 -1.346 0.051 -0.775 -0.008 RESID 50 (V): 0.333 0.143 -0.024 -0.794 0.225 -0.033 RESID 51 (K): 2.730 0.105 -0.059 0.413 0.217 -0.002 RESID 52 (K): -2.910 0.034 0.340 -0.597 -0.495 -0.374 RESID 53 (V): 0.308 0.074 -0.173 -0.069 -0.038 -0.007 RESID 54 (E): 1.032 -0.151 0.691 -0.350 -0.228 0.849 RESID 55 (E): -0.354 -0.026 0.207 0.275 -0.193 -0.055 RESID 56 (E): 1.378 -0.069 0.619 0.233 0.428 0.302 RESID 57 (V): 1.853 -0.352 -0.808 1.266 0.507 1.094 RESID 58 (K): 0.225 0.086 0.277 0.088 0.068 0.319 RESID 59 (K): -1.228 -0.110 0.610 0.330 0.104 0.324 RESID 60 (L): 1.428 0.088 0.290 0.604 -1.056 0.284 RESID 61 (E): -1.306 -0.138 0.505 0.125 0.220 0.860 RESID 62 (E): -0.984 -0.061 -0.111 0.151 -0.203 0.404 RESID 63 (E): 0.129 -0.063 0.366 0.056 0.295 0.489 RESID 64 (I): -0.853 -0.047 -0.694 -0.020 0.530 0.556 RESID 65 (K): -0.555 0.032 -0.826 -0.216 0.614 0.074 RESID 66 (K): 0.391 0.213 -1.351 -1.359 -0.045 -0.617 DATA CS_STAT_INFO N RMS: 1.297 ppm Count: 63 Average Difference: -0.279 +/- 1.276 ppm DATA CS_STAT_INFO HA RMS: 0.157 ppm Count: 71 Average Difference: -0.003 +/- 0.158 ppm DATA CS_STAT_INFO C RMS: 0.650 ppm Count: 64 Average Difference: -0.193 +/- 0.625 ppm DATA CS_STAT_INFO CA RMS: 0.687 ppm Count: 64 Average Difference: -0.129 +/- 0.680 ppm DATA CS_STAT_INFO CB RMS: 1.363 ppm Count: 56 Average Difference: -0.173 +/- 1.364 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 64 Average Difference: -0.199 +/- 0.471 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.246 4.246 4.124 0.122 RESID 3 (R): C 178.379 178.379 178.367 0.012 RESID 3 (R): CA 58.367 58.367 59.170 -0.803 RESID 3 (R): CB 30.691 30.691 29.994 0.697 RESID 3 (R): H 7.905 7.905 8.374 -0.469 RESID 4 (V): N 118.966 118.966 119.385 -0.419 RESID 4 (V): HA 3.803 3.803 3.797 0.006 RESID 4 (V): C 176.968 176.968 177.340 -0.372 RESID 4 (V): CA 65.441 65.441 65.333 0.108 RESID 4 (V): CB 31.710 31.710 31.244 0.466 RESID 4 (V): H 8.070 8.070 8.082 -0.012 RESID 5 (K): N 122.058 122.058 120.023 2.035 RESID 5 (K): HA 4.154 4.154 4.007 0.147 RESID 5 (K): C 178.553 178.553 178.413 0.140 RESID 5 (K): CA 58.712 58.712 59.378 -0.666 RESID 5 (K): CB 31.788 31.788 32.128 -0.340 RESID 5 (K): H 7.798 7.798 8.438 -0.640 RESID 6 (A): N 119.955 119.955 120.781 -0.826 RESID 6 (A): HA 4.198 4.198 4.260 -0.062 RESID 6 (A): C 180.974 180.974 179.243 1.731 RESID 6 (A): CA 54.850 54.850 54.187 0.663 RESID 6 (A): CB 17.995 17.995 18.400 -0.405 RESID 6 (A): H 7.928 7.928 7.597 0.331 RESID 7 (L): N 119.211 119.211 120.050 -0.839 RESID 7 (L): HA 4.124 4.124 3.946 0.178 RESID 7 (L): C 178.353 178.353 178.619 -0.266 RESID 7 (L): CA 57.658 57.658 57.490 0.168 RESID 7 (L): CB 41.971 41.971 41.975 -0.004 RESID 7 (L): H 7.594 7.594 7.358 0.236 RESID 8 (E): N 120.258 120.258 118.232 2.026 RESID 8 (E): HA 3.846 3.846 3.975 -0.129 RESID 8 (E): C 179.546 179.546 178.562 0.984 RESID 8 (E): CA 60.006 60.006 59.885 0.121 RESID 8 (E): CB 29.683 29.683 29.488 0.195 RESID 8 (E): H 8.382 8.382 7.736 0.646 RESID 9 (E): N 118.584 118.584 118.268 0.316 RESID 9 (E): HA 4.039 4.039 4.141 -0.102 RESID 9 (E): C 179.635 179.635 178.617 1.018 RESID 9 (E): CA 59.235 59.235 58.603 0.632 RESID 9 (E): CB 29.358 29.358 29.033 0.325 RESID 9 (E): H 7.908 7.908 7.703 0.205 RESID 10 (K): N 120.956 120.956 119.923 1.033 RESID 10 (K): HA 4.190 4.190 4.088 0.102 RESID 10 (K): C 179.395 179.395 178.606 0.789 RESID 10 (K): CA 59.231 59.231 59.316 -0.085 RESID 10 (K): CB 32.211 32.211 32.614 -0.403 RESID 10 (K): H 8.009 8.009 7.356 0.653 RESID 11 (V): N 119.577 119.577 117.898 1.679 RESID 11 (V): HA 3.844 3.844 3.819 0.025 RESID 11 (V): C 177.078 177.078 177.509 -0.431 RESID 11 (V): CA 66.407 66.407 65.712 0.695 RESID 11 (V): CB 31.252 31.252 31.276 -0.024 RESID 11 (V): H 8.488 8.488 7.501 0.987 RESID 12 (K): N 122.864 122.864 119.823 3.041 RESID 12 (K): HA 4.189 4.189 4.001 0.188 RESID 12 (K): C 178.755 178.755 178.539 0.216 RESID 12 (K): CA 59.375 59.375 59.503 -0.128 RESID 12 (K): CB 31.991 31.991 32.197 -0.206 RESID 12 (K): H 7.944 7.944 7.595 0.349 RESID 13 (A): N 121.202 121.202 120.662 0.540 RESID 13 (A): HA 4.209 4.209 4.281 -0.072 RESID 13 (A): C 181.060 181.060 179.545 1.515 RESID 13 (A): CA 54.710 54.710 54.237 0.473 RESID 13 (A): CB 17.861 17.861 18.367 -0.506 RESID 13 (A): H 7.563 7.563 7.506 0.057 RESID 14 (L): N 120.014 120.014 119.729 0.285 RESID 14 (L): HA 4.072 4.072 3.990 0.082 RESID 14 (L): C 177.862 177.862 178.194 -0.332 RESID 14 (L): CA 57.864 57.864 57.297 0.567 RESID 14 (L): CB 41.539 41.539 41.983 -0.444 RESID 14 (L): H 8.087 8.087 7.528 0.559 RESID 15 (E): N 121.644 121.644 120.190 1.454 RESID 15 (E): HA 3.692 3.692 4.020 -0.328 RESID 15 (E): C 177.819 177.819 178.178 -0.359 RESID 15 (E): CA 59.239 59.239 59.303 -0.064 RESID 15 (E): CB 28.865 28.865 29.728 -0.863 RESID 15 (E): H 8.542 8.542 7.687 0.855 RESID 16 (E): N 116.016 116.016 118.678 -2.662 RESID 16 (E): HA 3.955 3.955 3.979 -0.024 RESID 16 (E): C 179.159 179.159 179.025 0.134 RESID 16 (E): CA 59.324 59.324 59.009 0.315 RESID 16 (E): CB 29.060 29.060 29.000 0.060 RESID 16 (E): H 7.492 7.492 7.951 -0.459 RESID 17 (K): N 118.546 118.546 118.270 0.276 RESID 17 (K): HA 4.117 4.117 4.133 -0.016 RESID 17 (K): C 178.976 178.976 178.041 0.935 RESID 17 (K): CA 58.837 58.837 58.928 -0.091 RESID 17 (K): CB 32.538 32.538 32.669 -0.131 RESID 17 (K): H 7.720 7.720 7.474 0.246 RESID 18 (V): N 118.376 118.376 119.347 -0.971 RESID 18 (V): HA 3.711 3.711 3.836 -0.125 RESID 18 (V): C 178.765 178.765 178.460 0.305 RESID 18 (V): CA 66.237 66.237 65.245 0.993 RESID 18 (V): CB 31.682 31.682 31.480 0.202 RESID 18 (V): H 8.754 8.754 7.653 1.101 RESID 19 (K): N 118.817 118.817 119.809 -0.992 RESID 19 (K): HA 4.078 4.078 4.024 0.054 RESID 19 (K): C 178.049 178.049 177.938 0.111 RESID 19 (K): CA 59.731 59.731 59.145 0.586 RESID 19 (K): CB 32.523 32.523 31.916 0.607 RESID 19 (K): H 8.299 8.299 8.516 -0.217 RESID 20 (A): N 119.656 119.656 119.013 0.643 RESID 20 (A): HA 4.347 4.347 4.369 -0.022 RESID 20 (A): C 178.532 178.532 177.673 0.859 RESID 20 (A): CA 52.853 52.853 52.249 0.604 RESID 20 (A): CB 18.832 18.832 19.568 -0.736 RESID 20 (A): H 7.425 7.425 7.790 -0.365 RESID 21 (L): N 118.594 118.594 118.009 0.585 RESID 21 (L): HA 4.297 4.297 4.700 -0.403 RESID 21 (L): C 177.784 177.784 175.848 1.936 RESID 21 (L): CA 55.750 55.750 54.675 1.075 RESID 21 (L): CB 42.898 42.898 43.842 -0.944 RESID 21 (L): H 7.508 7.508 7.465 0.043 RESID 22 (G): N 106.650 106.650 106.261 0.389 RESID 22 (G): C 173.605 173.605 173.558 0.047 RESID 22 (G): CA 45.330 45.330 44.365 0.965 RESID 22 (G): H 7.814 7.814 8.061 -0.247 RESID 23 (G): N 108.011 108.011 107.004 1.007 RESID 23 (G): C 174.061 174.061 172.777 1.284 RESID 23 (G): CA 44.772 44.772 45.459 -0.687 RESID 23 (G): H 8.139 8.139 8.206 -0.067 RESID 24 (G): N 107.826 107.826 107.822 0.004 RESID 24 (G): C 175.046 175.046 173.421 1.625 RESID 24 (G): CA 44.422 44.422 45.186 -0.764 RESID 24 (G): H 8.497 8.497 8.084 0.413 RESID 25 (G): N 108.830 108.830 110.229 -1.399 RESID 25 (G): C 176.272 176.272 176.091 0.181 RESID 25 (G): CA 47.101 47.101 45.210 1.891 RESID 25 (G): H 8.616 8.616 8.245 0.371 RESID 26 (R): N 123.109 123.109 124.056 -0.947 RESID 26 (R): HA 4.283 4.283 4.100 0.183 RESID 26 (R): C 177.848 177.848 178.010 -0.162 RESID 26 (R): CA 57.663 57.663 58.096 -0.433 RESID 26 (R): CB 29.811 29.811 29.370 0.441 RESID 26 (R): H 8.770 8.770 8.455 0.315 RESID 27 (I): N 118.104 118.104 119.189 -1.085 RESID 27 (I): HA 3.787 3.787 3.815 -0.028 RESID 27 (I): C 177.473 177.473 177.943 -0.470 RESID 27 (I): CA 63.036 63.036 64.088 -1.052 RESID 27 (I): CB 36.664 36.664 37.292 -0.628 RESID 27 (I): H 7.708 7.708 7.955 -0.247 RESID 28 (E): N 119.934 119.934 120.364 -0.430 RESID 28 (E): HA 3.954 3.954 3.935 0.019 RESID 28 (E): C 179.514 179.514 178.595 0.919 RESID 28 (E): CA 59.450 59.450 59.881 -0.431 RESID 28 (E): CB 29.600 29.600 29.323 0.277 RESID 28 (E): H 7.872 7.872 7.822 0.050 RESID 29 (E): N 118.134 118.134 119.532 -1.398 RESID 29 (E): HA 4.028 4.028 4.104 -0.076 RESID 29 (E): C 179.182 179.182 179.253 -0.071 RESID 29 (E): CA 59.173 59.173 59.056 0.117 RESID 29 (E): CB 29.503 29.503 29.390 0.113 RESID 29 (E): H 8.166 8.166 7.666 0.500 RESID 30 (L): N 120.242 120.242 117.719 2.523 RESID 30 (L): HA 4.028 4.028 4.100 -0.072 RESID 30 (L): C 178.796 178.796 178.391 0.405 RESID 30 (L): CA 57.654 57.654 56.919 0.735 RESID 30 (L): CB 41.629 41.629 41.955 -0.326 RESID 30 (L): H 7.695 7.695 7.479 0.216 RESID 31 (K): N 120.506 120.506 119.565 0.941 RESID 31 (K): HA 3.532 3.532 4.066 -0.534 RESID 31 (K): C 178.919 178.919 178.239 0.680 RESID 31 (K): CA 60.240 60.240 59.202 1.038 RESID 31 (K): CB 32.015 32.015 32.518 -0.503 RESID 31 (K): H 8.561 8.561 7.713 0.848 RESID 32 (K): N 118.566 118.566 119.275 -0.709 RESID 32 (K): C 179.392 179.392 178.773 0.619 RESID 32 (K): CA 59.356 59.356 59.380 -0.024 RESID 32 (K): CB 32.117 32.117 32.195 -0.078 RESID 32 (K): H 7.699 7.699 7.544 0.155 RESID 33 (K): N 118.964 118.964 118.356 0.608 RESID 33 (K): HA 4.117 4.117 4.023 0.094 RESID 33 (K): C 178.355 178.355 178.555 -0.200 RESID 33 (K): CA 58.633 58.633 59.378 -0.745 RESID 33 (K): CB 31.904 31.904 32.342 -0.438 RESID 33 (K): H 7.752 7.752 7.658 0.094 RESID 34 (C): N 119.956 119.956 117.917 2.039 RESID 34 (C): HA 3.967 3.967 4.110 -0.143 RESID 34 (C): C 175.521 175.521 176.961 -1.440 RESID 34 (C): CA 60.987 60.987 62.774 -1.787 RESID 34 (C): CB 36.600 36.600 26.678 9.922 RESID 34 (C): H 8.393 8.393 7.508 0.885 RESID 35 (E): N 120.327 120.327 119.930 0.397 RESID 35 (E): HA 3.891 3.891 3.935 -0.044 RESID 35 (E): C 179.684 179.684 178.814 0.870 RESID 35 (E): CA 60.059 60.059 59.095 0.964 RESID 35 (E): CB 29.718 29.718 28.689 1.029 RESID 35 (E): H 8.558 8.558 7.751 0.807 RESID 36 (E): N 120.190 120.190 119.878 0.312 RESID 36 (E): HA 4.051 4.051 3.991 0.060 RESID 36 (E): C 179.408 179.408 179.008 0.400 RESID 36 (E): CA 59.148 59.148 59.046 0.102 RESID 36 (E): CB 29.766 29.766 29.767 -0.001 RESID 36 (E): H 8.038 8.038 7.626 0.412 RESID 37 (L): N 121.102 121.102 119.488 1.614 RESID 37 (L): HA 4.079 4.079 4.187 -0.108 RESID 37 (L): C 178.279 178.279 178.416 -0.137 RESID 37 (L): CA 57.803 57.803 57.250 0.553 RESID 37 (L): CB 41.502 41.502 41.719 -0.217 RESID 37 (L): H 8.065 8.065 7.595 0.470 RESID 38 (K): N 119.980 119.980 119.088 0.892 RESID 38 (K): HA 3.851 3.851 3.944 -0.093 RESID 38 (K): C 178.919 178.919 179.118 -0.199 RESID 38 (K): CA 60.794 60.794 60.056 0.738 RESID 38 (K): CB 32.863 32.863 32.306 0.557 RESID 38 (K): H 8.741 8.741 8.102 0.639 RESID 39 (K): N 118.307 118.307 118.006 0.301 RESID 39 (K): HA 4.125 4.125 4.243 -0.118 RESID 39 (K): C 178.622 178.622 178.654 -0.032 RESID 39 (K): CA 58.993 58.993 59.041 -0.048 RESID 39 (K): CB 32.097 32.097 31.803 0.294 RESID 39 (K): H 7.584 7.584 7.686 -0.102 RESID 40 (K): N 118.826 118.826 119.616 -0.790 RESID 40 (K): HA 4.069 4.069 4.116 -0.047 RESID 40 (K): C 179.802 179.802 179.023 0.779 RESID 40 (K): CA 59.322 59.322 58.780 0.542 RESID 40 (K): CB 32.505 32.505 32.368 0.137 RESID 40 (K): H 7.945 7.945 7.345 0.600 RESID 41 (I): N 118.958 118.958 117.073 1.885 RESID 41 (I): HA 3.659 3.659 3.806 -0.147 RESID 41 (I): C 178.146 178.146 176.600 1.546 RESID 41 (I): CA 65.037 65.037 63.775 1.262 RESID 41 (I): CB 37.950 37.950 38.089 -0.139 RESID 41 (I): H 8.369 8.369 8.028 0.341 RESID 42 (E): N 120.331 120.331 116.496 3.835 RESID 42 (E): HA 4.094 4.094 4.092 0.002 RESID 42 (E): C 178.697 178.697 177.693 1.004 RESID 42 (E): CA 58.927 58.927 58.380 0.547 RESID 42 (E): CB 29.399 29.399 30.041 -0.642 RESID 42 (E): H 7.805 7.805 7.671 0.134 RESID 43 (E): N 117.120 117.120 116.780 0.340 RESID 43 (E): HA 4.291 4.291 4.150 0.141 RESID 43 (E): C 177.551 177.551 177.547 0.004 RESID 43 (E): CA 56.800 56.800 57.115 -0.315 RESID 43 (E): CB 29.931 29.931 29.675 0.255 RESID 43 (E): H 7.701 7.701 7.632 0.069 RESID 44 (L): N 120.940 120.940 120.673 0.267 RESID 44 (L): HA 4.251 4.251 4.149 0.102 RESID 44 (L): C 178.596 178.596 176.698 1.898 RESID 44 (L): CA 56.448 56.448 55.669 0.779 RESID 44 (L): CB 42.519 42.519 42.645 -0.126 RESID 44 (L): H 7.581 7.581 7.377 0.204 RESID 45 (G): N 108.689 108.689 108.013 0.676 RESID 45 (G): C 174.853 174.853 174.027 0.826 RESID 45 (G): CA 46.233 46.233 44.728 1.505 RESID 45 (G): H 8.232 8.232 8.411 -0.179 RESID 46 (G): N 108.029 108.029 109.761 -1.732 RESID 46 (G): C 174.351 174.351 174.140 0.211 RESID 46 (G): CA 45.105 45.105 44.550 0.555 RESID 46 (G): H 8.176 8.176 8.123 0.053 RESID 47 (G): N 108.183 108.183 105.818 2.365 RESID 47 (G): C 174.671 174.671 174.933 -0.262 RESID 47 (G): CA 45.254 45.254 44.738 0.516 RESID 47 (G): H 8.290 8.290 8.146 0.144 RESID 48 (G): N 108.616 108.616 110.996 -2.380 RESID 48 (G): C 174.321 174.321 175.186 -0.865 RESID 48 (G): CA 45.192 45.192 45.279 -0.087 RESID 48 (G): H 8.027 8.027 8.459 -0.432 RESID 49 (E): N 121.057 121.057 122.162 -1.105 RESID 49 (E): HA 4.425 4.425 4.454 -0.029 RESID 49 (E): C 177.072 177.072 178.295 -1.223 RESID 49 (E): CA 56.330 56.330 56.484 -0.154 RESID 49 (E): CB 29.602 29.602 30.098 -0.496 RESID 49 (E): H 8.486 8.486 8.495 -0.009 RESID 50 (V): N 122.122 122.122 121.757 0.365 RESID 50 (V): HA 3.792 3.792 3.646 0.146 RESID 50 (V): C 176.774 176.774 176.785 -0.011 RESID 50 (V): CA 64.864 64.864 66.363 -1.499 RESID 50 (V): CB 32.179 32.179 31.871 0.308 RESID 50 (V): H 8.095 8.095 8.440 -0.345 RESID 51 (K): N 120.602 120.602 116.230 4.372 RESID 51 (K): HA 4.195 4.195 4.095 0.100 RESID 51 (K): C 178.530 178.530 178.287 0.243 RESID 51 (K): CA 59.348 59.348 58.753 0.595 RESID 51 (K): CB 32.265 32.265 31.611 0.654 RESID 51 (K): H 8.268 8.268 8.269 -0.001 RESID 52 (K): N 117.547 117.547 121.302 -3.755 RESID 52 (K): HA 4.162 4.162 4.055 0.107 RESID 52 (K): C 179.132 179.132 178.745 0.387 RESID 52 (K): CA 58.811 58.811 59.461 -0.650 RESID 52 (K): CB 32.054 32.054 32.507 -0.453 RESID 52 (K): H 7.595 7.595 7.822 -0.227 RESID 53 (V): N 119.190 119.190 117.998 1.192 RESID 53 (V): HA 3.767 3.767 3.702 0.065 RESID 53 (V): C 177.933 177.933 177.914 0.019 RESID 53 (V): CA 66.065 66.065 66.128 -0.063 RESID 53 (V): CB 31.248 31.248 31.294 -0.046 RESID 53 (V): H 7.597 7.597 7.550 0.047 RESID 54 (E): N 120.226 120.226 119.218 1.008 RESID 54 (E): HA 3.833 3.833 4.017 -0.184 RESID 54 (E): C 179.352 179.352 178.556 0.796 RESID 54 (E): CA 59.153 59.153 59.766 -0.613 RESID 54 (E): CB 29.224 29.224 29.357 -0.133 RESID 54 (E): H 8.609 8.609 7.658 0.951 RESID 55 (E): N 119.148 119.148 119.155 -0.007 RESID 55 (E): HA 4.084 4.084 4.112 -0.028 RESID 55 (E): C 179.084 179.084 178.819 0.265 RESID 55 (E): CA 59.295 59.295 59.109 0.186 RESID 55 (E): CB 29.361 29.361 29.618 -0.257 RESID 55 (E): H 7.713 7.713 7.707 0.006 RESID 56 (E): N 120.301 120.301 118.919 1.382 RESID 56 (E): HA 4.079 4.079 4.146 -0.067 RESID 56 (E): C 179.773 179.773 179.182 0.591 RESID 56 (E): CA 59.528 59.528 59.129 0.399 RESID 56 (E): CB 30.162 30.162 29.689 0.473 RESID 56 (E): H 7.899 7.899 7.570 0.329 RESID 57 (V): N 121.536 121.536 118.185 3.351 RESID 57 (V): HA 3.540 3.540 3.865 -0.325 RESID 57 (V): C 176.984 176.984 177.664 -0.680 RESID 57 (V): CA 66.734 66.734 64.657 2.077 RESID 57 (V): CB 31.425 31.425 31.123 0.302 RESID 57 (V): H 8.652 8.652 7.486 1.166 RESID 58 (K): N 120.219 120.219 120.388 -0.169 RESID 58 (K): HA 4.199 4.199 4.120 0.079 RESID 58 (K): C 178.972 178.972 178.727 0.245 RESID 58 (K): CA 59.357 59.357 59.622 -0.265 RESID 58 (K): CB 32.186 32.186 32.234 -0.048 RESID 58 (K): H 7.791 7.791 7.432 0.359 RESID 59 (K): N 118.252 118.252 119.839 -1.587 RESID 59 (K): HA 4.069 4.069 4.155 -0.086 RESID 59 (K): C 179.180 179.180 178.306 0.874 RESID 59 (K): CA 59.285 59.285 58.934 0.352 RESID 59 (K): CB 32.345 32.345 32.395 -0.050 RESID 59 (K): H 7.849 7.849 7.519 0.330 RESID 60 (L): N 121.243 121.243 119.646 1.597 RESID 60 (L): HA 4.242 4.242 4.109 0.133 RESID 60 (L): C 178.413 178.413 178.184 0.229 RESID 60 (L): CA 57.798 57.798 57.278 0.520 RESID 60 (L): CB 41.150 41.150 42.150 -1.000 RESID 60 (L): H 7.825 7.825 7.545 0.280 RESID 61 (E): N 118.844 118.844 120.052 -1.208 RESID 61 (E): HA 3.800 3.800 3.902 -0.102 RESID 61 (E): C 179.078 179.078 178.505 0.573 RESID 61 (E): CA 60.104 60.104 59.795 0.309 RESID 61 (E): CB 29.864 29.864 29.634 0.230 RESID 61 (E): H 8.582 8.582 7.733 0.849 RESID 62 (E): N 117.659 117.659 118.924 -1.265 RESID 62 (E): HA 3.990 3.990 4.019 -0.029 RESID 62 (E): C 178.847 178.847 178.968 -0.121 RESID 62 (E): CA 59.067 59.067 59.074 -0.007 RESID 62 (E): CB 29.440 29.440 29.597 -0.157 RESID 62 (E): H 8.032 8.032 7.631 0.401 RESID 63 (E): N 119.290 119.290 119.100 0.190 RESID 63 (E): HA 4.012 4.012 4.090 -0.078 RESID 63 (E): C 179.784 179.784 179.203 0.581 RESID 63 (E): CA 59.300 59.300 59.449 -0.149 RESID 63 (E): CB 29.728 29.728 29.637 0.091 RESID 63 (E): H 7.958 7.958 7.462 0.496 RESID 64 (I): N 118.453 118.453 118.756 -0.303 RESID 64 (I): HA 3.711 3.711 3.820 -0.109 RESID 64 (I): C 177.655 177.655 177.308 0.347 RESID 64 (I): CA 64.256 64.256 63.606 0.650 RESID 64 (I): CB 38.002 38.002 37.714 0.288 RESID 64 (I): H 8.160 8.160 7.478 0.682 RESID 65 (K): N 118.871 118.871 118.292 0.579 RESID 65 (K): HA 4.111 4.111 4.135 -0.024 RESID 65 (K): C 177.076 177.076 177.770 -0.694 RESID 65 (K): CA 58.421 58.421 58.220 0.201 RESID 65 (K): CB 32.639 32.639 32.181 0.458 RESID 65 (K): H 7.664 7.664 7.519 0.145 RESID 66 (K): N 116.944 116.944 118.563 -1.619 RESID 66 (K): HA 4.320 4.320 4.100 0.220 RESID 66 (K): C 175.897 175.897 177.771 -1.874 RESID 66 (K): CA 56.352 56.352 58.021 -1.669 RESID 66 (K): CB 33.024 33.024 32.569 0.455 RESID 66 (K): H 7.246 7.246 7.497 -0.251 N HA C CA CB H RESID 4 (V): -0.419 0.006 -0.372 0.108 0.466 -0.012 RESID 5 (K): 2.035 0.147 0.140 -0.666 -0.340 -0.640 RESID 6 (A): -0.826 -0.062 1.731 0.663 -0.405 0.331 RESID 7 (L): -0.839 0.178 -0.266 0.168 -0.004 0.236 RESID 8 (E): 2.026 -0.129 0.984 0.121 0.195 0.646 RESID 9 (E): 0.316 -0.102 1.018 0.632 0.325 0.205 RESID 10 (K): 1.033 0.102 0.789 -0.085 -0.403 0.653 RESID 11 (V): 1.679 0.025 -0.431 0.695 -0.024 0.987 RESID 12 (K): 3.041 0.188 0.216 -0.128 -0.206 0.349 RESID 13 (A): 0.540 -0.072 1.515 0.473 -0.506 0.057 RESID 14 (L): 0.285 0.082 -0.332 0.567 -0.444 0.559 RESID 15 (E): 1.454 -0.328 -0.359 -0.064 -0.863 0.855 RESID 16 (E): -2.662 -0.024 0.134 0.315 0.060 -0.459 RESID 17 (K): 0.276 -0.016 0.935 -0.091 -0.131 0.246 RESID 18 (V): -0.971 -0.125 0.305 0.993 0.202 1.101 RESID 19 (K): -0.992 0.054 0.111 0.586 0.607 -0.217 RESID 20 (A): 0.643 -0.022 0.859 0.604 -0.736 -0.365 RESID 21 (L): 0.585 -0.403 1.936 1.075 -0.944 0.043 RESID 22 (G): 0.389 ----- 0.047 0.965 ----- -0.247 RESID 23 (G): 1.007 ----- 1.284 -0.687 ----- -0.067 RESID 24 (G): 0.004 ----- 1.625 -0.764 ----- 0.413 RESID 25 (G): -1.399 ----- 0.181 1.891 ----- 0.371 RESID 26 (R): -0.947 0.183 -0.162 -0.433 0.441 0.315 RESID 27 (I): -1.085 -0.028 -0.470 -1.052 -0.628 -0.247 RESID 28 (E): -0.430 0.019 0.919 -0.431 0.277 0.050 RESID 29 (E): -1.398 -0.076 -0.071 0.117 0.113 0.500 RESID 30 (L): 2.523 -0.072 0.405 0.735 -0.326 0.216 RESID 31 (K): 0.941 -0.534 0.680 1.038 -0.503 0.848 RESID 32 (K): -0.709 ----- 0.619 -0.024 -0.078 0.155 RESID 33 (K): 0.608 0.094 -0.200 -0.745 -0.438 0.094 RESID 34 (C): 2.039 -0.143 -1.440 -1.787 9.922 0.885 RESID 35 (E): 0.397 -0.044 0.870 0.964 1.029 0.807 RESID 36 (E): 0.312 0.060 0.400 0.102 -0.001 0.412 RESID 37 (L): 1.614 -0.108 -0.137 0.553 -0.217 0.470 RESID 38 (K): 0.892 -0.093 -0.199 0.738 0.557 0.639 RESID 39 (K): 0.301 -0.118 -0.032 -0.048 0.294 -0.102 RESID 40 (K): -0.790 -0.047 0.779 0.542 0.137 0.600 RESID 41 (I): 1.885 -0.147 1.546 1.262 -0.139 0.341 RESID 42 (E): 3.835 0.002 1.004 0.547 -0.642 0.134 RESID 43 (E): 0.340 0.141 0.004 -0.315 0.255 0.069 RESID 44 (L): 0.267 0.102 1.898 0.779 -0.126 0.204 RESID 45 (G): 0.676 ----- 0.826 1.505 ----- -0.179 RESID 46 (G): -1.732 ----- 0.211 0.555 ----- 0.053 RESID 47 (G): 2.365 ----- -0.262 0.516 ----- 0.144 RESID 48 (G): -2.380 ----- -0.865 -0.087 ----- -0.432 RESID 49 (E): -1.105 -0.029 -1.223 -0.154 -0.496 -0.009 RESID 50 (V): 0.365 0.146 -0.011 -1.499 0.308 -0.345 RESID 51 (K): 4.372 0.100 0.243 0.595 0.654 -0.001 RESID 52 (K): -3.755 0.107 0.387 -0.650 -0.453 -0.227 RESID 53 (V): 1.192 0.065 0.019 -0.063 -0.046 0.047 RESID 54 (E): 1.008 -0.184 0.796 -0.613 -0.133 0.951 RESID 55 (E): -0.007 -0.028 0.265 0.186 -0.257 0.006 RESID 56 (E): 1.382 -0.067 0.591 0.399 0.473 0.329 RESID 57 (V): 3.351 -0.325 -0.680 2.077 0.302 1.166 RESID 58 (K): -0.169 0.079 0.245 -0.265 -0.048 0.359 RESID 59 (K): -1.587 -0.086 0.874 0.352 -0.050 0.330 RESID 60 (L): 1.597 0.133 0.229 0.520 -1.000 0.280 RESID 61 (E): -1.208 -0.102 0.573 0.309 0.230 0.849 RESID 62 (E): -1.265 -0.029 -0.121 -0.007 -0.157 0.401 RESID 63 (E): 0.190 -0.078 0.581 -0.149 0.091 0.496 RESID 64 (I): -0.303 -0.109 0.347 0.650 0.288 0.682 RESID 65 (K): 0.579 -0.024 -0.694 0.201 0.458 0.145 RESID 66 (K): -1.619 0.220 -1.874 -1.669 0.455 -0.251 DATA CS_STAT_INFO N RMS: 1.563 ppm Count: 63 Average Difference: -0.313 +/- 1.544 ppm DATA CS_STAT_INFO HA RMS: 0.160 ppm Count: 71 Average Difference: 0.002 +/- 0.161 ppm DATA CS_STAT_INFO C RMS: 0.807 ppm Count: 64 Average Difference: -0.296 +/- 0.757 ppm DATA CS_STAT_INFO CA RMS: 0.768 ppm Count: 64 Average Difference: -0.185 +/- 0.751 ppm DATA CS_STAT_INFO CB RMS: 1.396 ppm Count: 56 Average Difference: -0.145 +/- 1.401 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 64 Average Difference: -0.246 +/- 0.413 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.246 4.246 4.287 -0.041 RESID 3 (R): C 178.379 178.379 176.192 2.187 RESID 3 (R): CA 58.367 58.367 57.420 0.947 RESID 3 (R): CB 30.691 30.691 30.933 -0.242 RESID 3 (R): H 7.905 7.905 8.423 -0.518 RESID 4 (V): N 118.966 118.966 121.649 -2.683 RESID 4 (V): HA 3.803 3.803 3.797 0.006 RESID 4 (V): C 176.968 176.968 176.399 0.569 RESID 4 (V): CA 65.441 65.441 64.751 0.690 RESID 4 (V): CB 31.710 31.710 31.954 -0.244 RESID 4 (V): H 8.070 8.070 8.517 -0.447 RESID 5 (K): N 122.058 122.058 119.407 2.651 RESID 5 (K): HA 4.154 4.154 3.969 0.185 RESID 5 (K): C 178.553 178.553 178.100 0.453 RESID 5 (K): CA 58.712 58.712 59.567 -0.855 RESID 5 (K): CB 31.788 31.788 31.779 0.009 RESID 5 (K): H 7.798 7.798 8.359 -0.561 RESID 6 (A): N 119.955 119.955 120.565 -0.610 RESID 6 (A): HA 4.198 4.198 4.244 -0.046 RESID 6 (A): C 180.974 180.974 179.298 1.676 RESID 6 (A): CA 54.850 54.850 54.266 0.584 RESID 6 (A): CB 17.995 17.995 18.395 -0.400 RESID 6 (A): H 7.928 7.928 7.576 0.352 RESID 7 (L): N 119.211 119.211 119.573 -0.362 RESID 7 (L): HA 4.124 4.124 3.968 0.156 RESID 7 (L): C 178.353 178.353 178.333 0.020 RESID 7 (L): CA 57.658 57.658 57.214 0.444 RESID 7 (L): CB 41.971 41.971 41.996 -0.025 RESID 7 (L): H 7.594 7.594 7.518 0.076 RESID 8 (E): N 120.258 120.258 118.051 2.207 RESID 8 (E): HA 3.846 3.846 4.031 -0.185 RESID 8 (E): C 179.546 179.546 178.767 0.779 RESID 8 (E): CA 60.006 60.006 59.484 0.522 RESID 8 (E): CB 29.683 29.683 29.570 0.113 RESID 8 (E): H 8.382 8.382 7.814 0.568 RESID 9 (E): N 118.584 118.584 118.906 -0.322 RESID 9 (E): HA 4.039 4.039 4.140 -0.101 RESID 9 (E): C 179.635 179.635 178.634 1.001 RESID 9 (E): CA 59.235 59.235 58.583 0.652 RESID 9 (E): CB 29.358 29.358 29.185 0.173 RESID 9 (E): H 7.908 7.908 7.806 0.102 RESID 10 (K): N 120.956 120.956 120.432 0.524 RESID 10 (K): HA 4.190 4.190 4.138 0.052 RESID 10 (K): C 179.395 179.395 178.988 0.407 RESID 10 (K): CA 59.231 59.231 59.310 -0.079 RESID 10 (K): CB 32.211 32.211 32.645 -0.434 RESID 10 (K): H 8.009 8.009 7.498 0.511 RESID 11 (V): N 119.577 119.577 118.280 1.297 RESID 11 (V): HA 3.844 3.844 3.618 0.226 RESID 11 (V): C 177.078 177.078 177.323 -0.245 RESID 11 (V): CA 66.407 66.407 66.108 0.299 RESID 11 (V): CB 31.252 31.252 31.417 -0.165 RESID 11 (V): H 8.488 8.488 7.456 1.032 RESID 12 (K): N 122.864 122.864 119.538 3.326 RESID 12 (K): HA 4.189 4.189 4.009 0.180 RESID 12 (K): C 178.755 178.755 178.193 0.562 RESID 12 (K): CA 59.375 59.375 59.624 -0.249 RESID 12 (K): CB 31.991 31.991 32.314 -0.323 RESID 12 (K): H 7.944 7.944 7.621 0.323 RESID 13 (A): N 121.202 121.202 120.253 0.949 RESID 13 (A): HA 4.209 4.209 4.524 -0.315 RESID 13 (A): C 181.060 181.060 179.433 1.627 RESID 13 (A): CA 54.710 54.710 54.052 0.658 RESID 13 (A): CB 17.861 17.861 18.475 -0.614 RESID 13 (A): H 7.563 7.563 7.398 0.165 RESID 14 (L): N 120.014 120.014 119.742 0.272 RESID 14 (L): HA 4.072 4.072 3.990 0.082 RESID 14 (L): C 177.862 177.862 178.181 -0.319 RESID 14 (L): CA 57.864 57.864 57.236 0.628 RESID 14 (L): CB 41.539 41.539 41.977 -0.438 RESID 14 (L): H 8.087 8.087 7.442 0.645 RESID 15 (E): N 121.644 121.644 120.237 1.407 RESID 15 (E): HA 3.692 3.692 3.973 -0.281 RESID 15 (E): C 177.819 177.819 178.225 -0.406 RESID 15 (E): CA 59.239 59.239 59.362 -0.123 RESID 15 (E): CB 28.865 28.865 29.651 -0.786 RESID 15 (E): H 8.542 8.542 7.647 0.895 RESID 16 (E): N 116.016 116.016 118.259 -2.243 RESID 16 (E): HA 3.955 3.955 4.006 -0.051 RESID 16 (E): C 179.159 179.159 178.758 0.401 RESID 16 (E): CA 59.324 59.324 58.938 0.386 RESID 16 (E): CB 29.060 29.060 28.942 0.118 RESID 16 (E): H 7.492 7.492 8.002 -0.510 RESID 17 (K): N 118.546 118.546 118.802 -0.256 RESID 17 (K): HA 4.117 4.117 4.148 -0.031 RESID 17 (K): C 178.976 178.976 178.295 0.681 RESID 17 (K): CA 58.837 58.837 58.977 -0.140 RESID 17 (K): CB 32.538 32.538 32.631 -0.093 RESID 17 (K): H 7.720 7.720 7.529 0.191 RESID 18 (V): N 118.376 118.376 119.127 -0.751 RESID 18 (V): HA 3.711 3.711 3.833 -0.122 RESID 18 (V): C 178.765 178.765 178.462 0.303 RESID 18 (V): CA 66.237 66.237 65.387 0.850 RESID 18 (V): CB 31.682 31.682 31.413 0.269 RESID 18 (V): H 8.754 8.754 7.560 1.194 RESID 19 (K): N 118.817 118.817 118.740 0.077 RESID 19 (K): HA 4.078 4.078 3.990 0.088 RESID 19 (K): C 178.049 178.049 177.472 0.577 RESID 19 (K): CA 59.731 59.731 58.975 0.756 RESID 19 (K): CB 32.523 32.523 32.071 0.452 RESID 19 (K): H 8.299 8.299 8.419 -0.120 RESID 20 (A): N 119.656 119.656 118.932 0.724 RESID 20 (A): HA 4.347 4.347 4.333 0.014 RESID 20 (A): C 178.532 178.532 177.792 0.740 RESID 20 (A): CA 52.853 52.853 52.595 0.258 RESID 20 (A): CB 18.832 18.832 19.791 -0.959 RESID 20 (A): H 7.425 7.425 7.577 -0.152 RESID 21 (L): N 118.594 118.594 117.599 0.995 RESID 21 (L): HA 4.297 4.297 4.680 -0.383 RESID 21 (L): C 177.784 177.784 176.053 1.731 RESID 21 (L): CA 55.750 55.750 54.506 1.244 RESID 21 (L): CB 42.898 42.898 43.858 -0.960 RESID 21 (L): H 7.508 7.508 7.487 0.021 RESID 22 (G): N 106.650 106.650 106.685 -0.035 RESID 22 (G): C 173.605 173.605 173.243 0.362 RESID 22 (G): CA 45.330 45.330 44.898 0.433 RESID 22 (G): H 7.814 7.814 8.124 -0.310 RESID 23 (G): N 108.011 108.011 107.901 0.110 RESID 23 (G): C 174.061 174.061 172.746 1.315 RESID 23 (G): CA 44.772 44.772 45.664 -0.892 RESID 23 (G): H 8.139 8.139 8.055 0.084 RESID 24 (G): N 107.826 107.826 107.863 -0.037 RESID 24 (G): C 175.046 175.046 173.296 1.750 RESID 24 (G): CA 44.422 44.422 45.222 -0.800 RESID 24 (G): H 8.497 8.497 8.215 0.282 RESID 25 (G): N 108.830 108.830 110.634 -1.804 RESID 25 (G): C 176.272 176.272 175.085 1.187 RESID 25 (G): CA 47.101 47.101 45.520 1.581 RESID 25 (G): H 8.616 8.616 8.375 0.241 RESID 26 (R): N 123.109 123.109 123.925 -0.816 RESID 26 (R): HA 4.283 4.283 4.121 0.162 RESID 26 (R): C 177.848 177.848 177.898 -0.050 RESID 26 (R): CA 57.663 57.663 58.513 -0.850 RESID 26 (R): CB 29.811 29.811 29.647 0.164 RESID 26 (R): H 8.770 8.770 8.414 0.356 RESID 27 (I): N 118.104 118.104 117.873 0.231 RESID 27 (I): HA 3.787 3.787 3.896 -0.109 RESID 27 (I): C 177.473 177.473 177.559 -0.086 RESID 27 (I): CA 63.036 63.036 63.782 -0.746 RESID 27 (I): CB 36.664 36.664 37.712 -1.048 RESID 27 (I): H 7.708 7.708 7.704 0.004 RESID 28 (E): N 119.934 119.934 120.252 -0.318 RESID 28 (E): HA 3.954 3.954 3.939 0.015 RESID 28 (E): C 179.514 179.514 178.458 1.056 RESID 28 (E): CA 59.450 59.450 60.038 -0.588 RESID 28 (E): CB 29.600 29.600 29.385 0.215 RESID 28 (E): H 7.872 7.872 7.827 0.045 RESID 29 (E): N 118.134 118.134 119.724 -1.590 RESID 29 (E): HA 4.028 4.028 4.086 -0.058 RESID 29 (E): C 179.182 179.182 179.176 0.006 RESID 29 (E): CA 59.173 59.173 59.262 -0.089 RESID 29 (E): CB 29.503 29.503 29.537 -0.034 RESID 29 (E): H 8.166 8.166 7.589 0.577 RESID 30 (L): N 120.242 120.242 117.907 2.335 RESID 30 (L): HA 4.028 4.028 4.072 -0.044 RESID 30 (L): C 178.796 178.796 178.826 -0.030 RESID 30 (L): CA 57.654 57.654 56.744 0.910 RESID 30 (L): CB 41.629 41.629 41.775 -0.146 RESID 30 (L): H 7.695 7.695 7.632 0.063 RESID 31 (K): N 120.506 120.506 120.304 0.202 RESID 31 (K): HA 3.532 3.532 4.039 -0.507 RESID 31 (K): C 178.919 178.919 178.265 0.654 RESID 31 (K): CA 60.240 60.240 59.271 0.969 RESID 31 (K): CB 32.015 32.015 32.297 -0.282 RESID 31 (K): H 8.561 8.561 7.585 0.976 RESID 32 (K): N 118.566 118.566 118.955 -0.389 RESID 32 (K): C 179.392 179.392 179.505 -0.113 RESID 32 (K): CA 59.356 59.356 59.724 -0.368 RESID 32 (K): CB 32.117 32.117 32.410 -0.293 RESID 32 (K): H 7.699 7.699 7.574 0.125 RESID 33 (K): N 118.964 118.964 118.255 0.709 RESID 33 (K): HA 4.117 4.117 4.295 -0.178 RESID 33 (K): C 178.355 178.355 178.306 0.049 RESID 33 (K): CA 58.633 58.633 57.974 0.659 RESID 33 (K): CB 31.904 31.904 32.118 -0.214 RESID 33 (K): H 7.752 7.752 7.586 0.166 RESID 34 (C): N 119.956 119.956 119.434 0.522 RESID 34 (C): HA 3.967 3.967 4.125 -0.158 RESID 34 (C): C 175.521 175.521 176.594 -1.073 RESID 34 (C): CA 60.987 60.987 63.111 -2.124 RESID 34 (C): CB 36.600 36.600 26.673 9.927 RESID 34 (C): H 8.393 8.393 7.791 0.602 RESID 35 (E): N 120.327 120.327 119.518 0.809 RESID 35 (E): HA 3.891 3.891 3.942 -0.051 RESID 35 (E): C 179.684 179.684 178.494 1.190 RESID 35 (E): CA 60.059 60.059 59.385 0.674 RESID 35 (E): CB 29.718 29.718 28.816 0.902 RESID 35 (E): H 8.558 8.558 7.897 0.661 RESID 36 (E): N 120.190 120.190 119.964 0.226 RESID 36 (E): HA 4.051 4.051 4.018 0.033 RESID 36 (E): C 179.408 179.408 178.857 0.551 RESID 36 (E): CA 59.148 59.148 58.875 0.273 RESID 36 (E): CB 29.766 29.766 29.803 -0.037 RESID 36 (E): H 8.038 8.038 7.622 0.416 RESID 37 (L): N 121.102 121.102 119.691 1.411 RESID 37 (L): HA 4.079 4.079 4.208 -0.129 RESID 37 (L): C 178.279 178.279 178.389 -0.110 RESID 37 (L): CA 57.803 57.803 57.569 0.234 RESID 37 (L): CB 41.502 41.502 41.689 -0.187 RESID 37 (L): H 8.065 8.065 7.512 0.553 RESID 38 (K): N 119.980 119.980 118.958 1.022 RESID 38 (K): HA 3.851 3.851 3.882 -0.031 RESID 38 (K): C 178.919 178.919 179.132 -0.213 RESID 38 (K): CA 60.794 60.794 60.345 0.449 RESID 38 (K): CB 32.863 32.863 32.154 0.709 RESID 38 (K): H 8.741 8.741 7.641 1.100 RESID 39 (K): N 118.307 118.307 117.938 0.369 RESID 39 (K): HA 4.125 4.125 4.141 -0.016 RESID 39 (K): C 178.622 178.622 178.456 0.166 RESID 39 (K): CA 58.993 58.993 59.034 -0.041 RESID 39 (K): CB 32.097 32.097 31.805 0.292 RESID 39 (K): H 7.584 7.584 7.667 -0.083 RESID 40 (K): N 118.826 118.826 119.629 -0.803 RESID 40 (K): HA 4.069 4.069 4.114 -0.045 RESID 40 (K): C 179.802 179.802 179.001 0.801 RESID 40 (K): CA 59.322 59.322 58.809 0.513 RESID 40 (K): CB 32.505 32.505 32.374 0.131 RESID 40 (K): H 7.945 7.945 7.348 0.597 RESID 41 (I): N 118.958 118.958 117.137 1.821 RESID 41 (I): HA 3.659 3.659 3.820 -0.161 RESID 41 (I): C 178.146 178.146 176.644 1.502 RESID 41 (I): CA 65.037 65.037 63.833 1.204 RESID 41 (I): CB 37.950 37.950 38.050 -0.100 RESID 41 (I): H 8.369 8.369 7.988 0.381 RESID 42 (E): N 120.331 120.331 116.566 3.765 RESID 42 (E): HA 4.094 4.094 4.119 -0.025 RESID 42 (E): C 178.697 178.697 177.625 1.072 RESID 42 (E): CA 58.927 58.927 58.389 0.538 RESID 42 (E): CB 29.399 29.399 29.898 -0.499 RESID 42 (E): H 7.805 7.805 7.783 0.022 RESID 43 (E): N 117.120 117.120 116.953 0.167 RESID 43 (E): HA 4.291 4.291 4.171 0.120 RESID 43 (E): C 177.551 177.551 177.572 -0.021 RESID 43 (E): CA 56.800 56.800 57.032 -0.232 RESID 43 (E): CB 29.931 29.931 29.686 0.245 RESID 43 (E): H 7.701 7.701 7.547 0.154 RESID 44 (L): N 120.940 120.940 120.453 0.487 RESID 44 (L): HA 4.251 4.251 4.128 0.123 RESID 44 (L): C 178.596 178.596 177.344 1.252 RESID 44 (L): CA 56.448 56.448 55.407 1.041 RESID 44 (L): CB 42.519 42.519 42.584 -0.065 RESID 44 (L): H 7.581 7.581 7.371 0.210 RESID 45 (G): N 108.689 108.689 104.687 4.002 RESID 45 (G): C 174.853 174.853 173.332 1.521 RESID 45 (G): CA 46.233 46.233 45.365 0.868 RESID 45 (G): H 8.232 8.232 8.546 -0.314 RESID 46 (G): N 108.029 108.029 107.252 0.777 RESID 46 (G): C 174.351 174.351 172.807 1.544 RESID 46 (G): CA 45.105 45.105 45.005 0.100 RESID 46 (G): H 8.176 8.176 8.027 0.149 RESID 47 (G): N 108.183 108.183 105.899 2.284 RESID 47 (G): C 174.671 174.671 174.458 0.213 RESID 47 (G): CA 45.254 45.254 44.915 0.339 RESID 47 (G): H 8.290 8.290 7.551 0.740 RESID 48 (G): N 108.616 108.616 111.865 -3.249 RESID 48 (G): C 174.321 174.321 174.995 -0.674 RESID 48 (G): CA 45.192 45.192 45.771 -0.579 RESID 48 (G): H 8.027 8.027 8.490 -0.463 RESID 49 (E): N 121.057 121.057 122.024 -0.967 RESID 49 (E): HA 4.425 4.425 4.519 -0.094 RESID 49 (E): C 177.072 177.072 178.446 -1.374 RESID 49 (E): CA 56.330 56.330 56.485 -0.155 RESID 49 (E): CB 29.602 29.602 30.227 -0.625 RESID 49 (E): H 8.486 8.486 8.232 0.254 RESID 50 (V): N 122.122 122.122 119.769 2.353 RESID 50 (V): HA 3.792 3.792 3.655 0.137 RESID 50 (V): C 176.774 176.774 176.633 0.141 RESID 50 (V): CA 64.864 64.864 65.487 -0.623 RESID 50 (V): CB 32.179 32.179 31.936 0.242 RESID 50 (V): H 8.095 8.095 8.096 -0.001 RESID 51 (K): N 120.602 120.602 116.539 4.063 RESID 51 (K): HA 4.195 4.195 3.981 0.214 RESID 51 (K): C 178.530 178.530 178.393 0.137 RESID 51 (K): CA 59.348 59.348 59.002 0.346 RESID 51 (K): CB 32.265 32.265 31.763 0.502 RESID 51 (K): H 8.268 8.268 7.996 0.272 RESID 52 (K): N 117.547 117.547 120.810 -3.263 RESID 52 (K): HA 4.162 4.162 4.097 0.065 RESID 52 (K): C 179.132 179.132 179.154 -0.022 RESID 52 (K): CA 58.811 58.811 58.378 0.433 RESID 52 (K): CB 32.054 32.054 32.003 0.051 RESID 52 (K): H 7.595 7.595 7.881 -0.286 RESID 53 (V): N 119.190 119.190 119.326 -0.136 RESID 53 (V): HA 3.767 3.767 3.668 0.099 RESID 53 (V): C 177.933 177.933 177.976 -0.043 RESID 53 (V): CA 66.065 66.065 66.226 -0.161 RESID 53 (V): CB 31.248 31.248 31.500 -0.252 RESID 53 (V): H 7.597 7.597 7.543 0.054 RESID 54 (E): N 120.226 120.226 118.779 1.447 RESID 54 (E): HA 3.833 3.833 3.986 -0.153 RESID 54 (E): C 179.352 179.352 178.802 0.550 RESID 54 (E): CA 59.153 59.153 59.570 -0.417 RESID 54 (E): CB 29.224 29.224 29.326 -0.102 RESID 54 (E): H 8.609 8.609 7.660 0.949 RESID 55 (E): N 119.148 119.148 119.609 -0.461 RESID 55 (E): HA 4.084 4.084 4.134 -0.050 RESID 55 (E): C 179.084 179.084 178.687 0.397 RESID 55 (E): CA 59.295 59.295 58.736 0.559 RESID 55 (E): CB 29.361 29.361 29.463 -0.102 RESID 55 (E): H 7.713 7.713 7.920 -0.207 RESID 56 (E): N 120.301 120.301 118.858 1.443 RESID 56 (E): HA 4.079 4.079 4.112 -0.033 RESID 56 (E): C 179.773 179.773 179.057 0.716 RESID 56 (E): CA 59.528 59.528 59.110 0.418 RESID 56 (E): CB 30.162 30.162 29.754 0.408 RESID 56 (E): H 7.899 7.899 7.579 0.320 RESID 57 (V): N 121.536 121.536 118.109 3.427 RESID 57 (V): HA 3.540 3.540 3.745 -0.205 RESID 57 (V): C 176.984 176.984 177.618 -0.634 RESID 57 (V): CA 66.734 66.734 65.491 1.243 RESID 57 (V): CB 31.425 31.425 31.553 -0.128 RESID 57 (V): H 8.652 8.652 7.452 1.200 RESID 58 (K): N 120.219 120.219 119.888 0.331 RESID 58 (K): HA 4.199 4.199 4.079 0.120 RESID 58 (K): C 178.972 178.972 178.506 0.466 RESID 58 (K): CA 59.357 59.357 59.554 -0.197 RESID 58 (K): CB 32.186 32.186 32.113 0.073 RESID 58 (K): H 7.791 7.791 7.460 0.331 RESID 59 (K): N 118.252 118.252 120.041 -1.789 RESID 59 (K): HA 4.069 4.069 4.103 -0.034 RESID 59 (K): C 179.180 179.180 178.206 0.974 RESID 59 (K): CA 59.285 59.285 59.134 0.151 RESID 59 (K): CB 32.345 32.345 32.404 -0.059 RESID 59 (K): H 7.849 7.849 7.505 0.344 RESID 60 (L): N 121.243 121.243 119.711 1.532 RESID 60 (L): HA 4.242 4.242 4.149 0.093 RESID 60 (L): C 178.413 178.413 178.214 0.199 RESID 60 (L): CA 57.798 57.798 57.282 0.516 RESID 60 (L): CB 41.150 41.150 42.260 -1.110 RESID 60 (L): H 7.825 7.825 7.565 0.260 RESID 61 (E): N 118.844 118.844 119.606 -0.762 RESID 61 (E): HA 3.800 3.800 3.964 -0.164 RESID 61 (E): C 179.078 179.078 178.522 0.556 RESID 61 (E): CA 60.104 60.104 59.811 0.293 RESID 61 (E): CB 29.864 29.864 29.679 0.185 RESID 61 (E): H 8.582 8.582 7.747 0.835 RESID 62 (E): N 117.659 117.659 118.569 -0.910 RESID 62 (E): HA 3.990 3.990 4.113 -0.123 RESID 62 (E): C 178.847 178.847 178.799 0.048 RESID 62 (E): CA 59.067 59.067 58.720 0.347 RESID 62 (E): CB 29.440 29.440 29.762 -0.322 RESID 62 (E): H 8.032 8.032 7.620 0.412 RESID 63 (E): N 119.290 119.290 119.683 -0.393 RESID 63 (E): HA 4.012 4.012 4.098 -0.086 RESID 63 (E): C 179.784 179.784 179.294 0.490 RESID 63 (E): CA 59.300 59.300 59.285 0.015 RESID 63 (E): CB 29.728 29.728 29.655 0.073 RESID 63 (E): H 7.958 7.958 7.428 0.530 RESID 64 (I): N 118.453 118.453 118.769 -0.316 RESID 64 (I): HA 3.711 3.711 3.757 -0.046 RESID 64 (I): C 177.655 177.655 178.729 -1.074 RESID 64 (I): CA 64.256 64.256 64.096 0.160 RESID 64 (I): CB 38.002 38.002 37.546 0.456 RESID 64 (I): H 8.160 8.160 7.625 0.535 RESID 65 (K): N 118.871 118.871 119.332 -0.461 RESID 65 (K): HA 4.111 4.111 4.060 0.051 RESID 65 (K): C 177.076 177.076 177.635 -0.559 RESID 65 (K): CA 58.421 58.421 58.888 -0.467 RESID 65 (K): CB 32.639 32.639 32.218 0.422 RESID 65 (K): H 7.664 7.664 7.831 -0.167 RESID 66 (K): N 116.944 116.944 116.456 0.488 RESID 66 (K): HA 4.320 4.320 4.359 -0.039 RESID 66 (K): C 175.897 175.897 177.367 -1.470 RESID 66 (K): CA 56.352 56.352 56.502 -0.150 RESID 66 (K): CB 33.024 33.024 33.727 -0.703 RESID 66 (K): H 7.246 7.246 7.820 -0.574 N HA C CA CB H RESID 4 (V): -2.683 0.006 0.569 0.690 -0.244 -0.447 RESID 5 (K): 2.651 0.185 0.453 -0.855 0.009 -0.561 RESID 6 (A): -0.610 -0.046 1.676 0.584 -0.400 0.352 RESID 7 (L): -0.362 0.156 0.020 0.444 -0.025 0.076 RESID 8 (E): 2.207 -0.185 0.779 0.522 0.113 0.568 RESID 9 (E): -0.322 -0.101 1.001 0.652 0.173 0.102 RESID 10 (K): 0.524 0.052 0.407 -0.079 -0.434 0.511 RESID 11 (V): 1.297 0.226 -0.245 0.299 -0.165 1.032 RESID 12 (K): 3.326 0.180 0.562 -0.249 -0.323 0.323 RESID 13 (A): 0.949 -0.315 1.627 0.658 -0.614 0.165 RESID 14 (L): 0.272 0.082 -0.319 0.628 -0.438 0.645 RESID 15 (E): 1.407 -0.281 -0.406 -0.123 -0.786 0.895 RESID 16 (E): -2.243 -0.051 0.401 0.386 0.118 -0.510 RESID 17 (K): -0.256 -0.031 0.681 -0.140 -0.093 0.191 RESID 18 (V): -0.751 -0.122 0.303 0.850 0.269 1.194 RESID 19 (K): 0.077 0.088 0.577 0.756 0.452 -0.120 RESID 20 (A): 0.724 0.014 0.740 0.258 -0.959 -0.152 RESID 21 (L): 0.995 -0.383 1.731 1.244 -0.960 0.021 RESID 22 (G): -0.035 ----- 0.362 0.433 ----- -0.310 RESID 23 (G): 0.110 ----- 1.315 -0.892 ----- 0.084 RESID 24 (G): -0.037 ----- 1.750 -0.800 ----- 0.282 RESID 25 (G): -1.804 ----- 1.187 1.581 ----- 0.241 RESID 26 (R): -0.816 0.162 -0.050 -0.850 0.164 0.356 RESID 27 (I): 0.231 -0.109 -0.086 -0.746 -1.048 0.004 RESID 28 (E): -0.318 0.015 1.056 -0.588 0.215 0.045 RESID 29 (E): -1.590 -0.058 0.006 -0.089 -0.034 0.577 RESID 30 (L): 2.335 -0.044 -0.030 0.910 -0.146 0.063 RESID 31 (K): 0.202 -0.507 0.654 0.969 -0.282 0.976 RESID 32 (K): -0.389 ----- -0.113 -0.368 -0.293 0.125 RESID 33 (K): 0.709 -0.178 0.049 0.659 -0.214 0.166 RESID 34 (C): 0.522 -0.158 -1.073 -2.124 9.927 0.602 RESID 35 (E): 0.809 -0.051 1.190 0.674 0.902 0.661 RESID 36 (E): 0.226 0.033 0.551 0.273 -0.037 0.416 RESID 37 (L): 1.411 -0.129 -0.110 0.234 -0.187 0.553 RESID 38 (K): 1.022 -0.031 -0.213 0.449 0.709 1.100 RESID 39 (K): 0.369 -0.016 0.166 -0.041 0.292 -0.083 RESID 40 (K): -0.803 -0.045 0.801 0.513 0.131 0.597 RESID 41 (I): 1.821 -0.161 1.502 1.204 -0.100 0.381 RESID 42 (E): 3.765 -0.025 1.072 0.538 -0.499 0.022 RESID 43 (E): 0.167 0.120 -0.021 -0.232 0.245 0.154 RESID 44 (L): 0.487 0.123 1.252 1.041 -0.065 0.210 RESID 45 (G): 4.002 ----- 1.521 0.868 ----- -0.314 RESID 46 (G): 0.777 ----- 1.544 0.100 ----- 0.149 RESID 47 (G): 2.284 ----- 0.213 0.339 ----- 0.740 RESID 48 (G): -3.249 ----- -0.674 -0.579 ----- -0.463 RESID 49 (E): -0.967 -0.094 -1.374 -0.155 -0.625 0.254 RESID 50 (V): 2.353 0.137 0.141 -0.623 0.242 -0.001 RESID 51 (K): 4.063 0.214 0.137 0.346 0.502 0.272 RESID 52 (K): -3.263 0.065 -0.022 0.433 0.051 -0.286 RESID 53 (V): -0.136 0.099 -0.043 -0.161 -0.252 0.054 RESID 54 (E): 1.447 -0.153 0.550 -0.417 -0.102 0.949 RESID 55 (E): -0.461 -0.050 0.397 0.559 -0.102 -0.207 RESID 56 (E): 1.443 -0.033 0.716 0.418 0.408 0.320 RESID 57 (V): 3.427 -0.205 -0.634 1.243 -0.128 1.200 RESID 58 (K): 0.331 0.120 0.466 -0.197 0.073 0.331 RESID 59 (K): -1.789 -0.034 0.974 0.151 -0.059 0.344 RESID 60 (L): 1.532 0.093 0.199 0.516 -1.110 0.260 RESID 61 (E): -0.762 -0.164 0.556 0.293 0.185 0.835 RESID 62 (E): -0.910 -0.123 0.048 0.347 -0.322 0.412 RESID 63 (E): -0.393 -0.086 0.490 0.015 0.073 0.530 RESID 64 (I): -0.316 -0.046 -1.074 0.160 0.456 0.535 RESID 65 (K): -0.461 0.051 -0.559 -0.467 0.422 -0.167 RESID 66 (K): 0.488 -0.039 -1.470 -0.150 -0.703 -0.574 DATA CS_STAT_INFO N RMS: 1.634 ppm Count: 63 Average Difference: -0.397 +/- 1.597 ppm DATA CS_STAT_INFO HA RMS: 0.184 ppm Count: 71 Average Difference: 0.006 +/- 0.185 ppm DATA CS_STAT_INFO C RMS: 0.867 ppm Count: 64 Average Difference: -0.407 +/- 0.772 ppm DATA CS_STAT_INFO CA RMS: 0.672 ppm Count: 64 Average Difference: -0.207 +/- 0.645 ppm DATA CS_STAT_INFO CB RMS: 1.395 ppm Count: 56 Average Difference: -0.074 +/- 1.405 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 64 Average Difference: -0.253 +/- 0.437 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.246 4.246 4.386 -0.140 RESID 3 (R): C 178.379 178.379 176.565 1.814 RESID 3 (R): CA 58.367 58.367 56.728 1.639 RESID 3 (R): CB 30.691 30.691 31.037 -0.346 RESID 3 (R): H 7.905 7.905 8.784 -0.879 RESID 4 (V): N 118.966 118.966 119.849 -0.883 RESID 4 (V): HA 3.803 3.803 3.914 -0.111 RESID 4 (V): C 176.968 176.968 177.337 -0.369 RESID 4 (V): CA 65.441 65.441 65.031 0.410 RESID 4 (V): CB 31.710 31.710 31.692 0.018 RESID 4 (V): H 8.070 8.070 8.443 -0.373 RESID 5 (K): N 122.058 122.058 120.490 1.568 RESID 5 (K): HA 4.154 4.154 4.020 0.134 RESID 5 (K): C 178.553 178.553 178.376 0.177 RESID 5 (K): CA 58.712 58.712 59.738 -1.026 RESID 5 (K): CB 31.788 31.788 31.741 0.047 RESID 5 (K): H 7.798 7.798 8.286 -0.488 RESID 6 (A): N 119.955 119.955 120.100 -0.145 RESID 6 (A): HA 4.198 4.198 4.254 -0.056 RESID 6 (A): C 180.974 180.974 179.215 1.759 RESID 6 (A): CA 54.850 54.850 54.318 0.532 RESID 6 (A): CB 17.995 17.995 18.077 -0.082 RESID 6 (A): H 7.928 7.928 8.222 -0.294 RESID 7 (L): N 119.211 119.211 119.670 -0.459 RESID 7 (L): HA 4.124 4.124 3.969 0.155 RESID 7 (L): C 178.353 178.353 178.416 -0.063 RESID 7 (L): CA 57.658 57.658 57.251 0.407 RESID 7 (L): CB 41.971 41.971 42.085 -0.114 RESID 7 (L): H 7.594 7.594 7.891 -0.297 RESID 8 (E): N 120.258 120.258 117.952 2.306 RESID 8 (E): HA 3.846 3.846 4.000 -0.154 RESID 8 (E): C 179.546 179.546 178.887 0.659 RESID 8 (E): CA 60.006 60.006 59.555 0.451 RESID 8 (E): CB 29.683 29.683 29.451 0.232 RESID 8 (E): H 8.382 8.382 7.814 0.568 RESID 9 (E): N 118.584 118.584 118.902 -0.318 RESID 9 (E): HA 4.039 4.039 4.128 -0.089 RESID 9 (E): C 179.635 179.635 178.611 1.024 RESID 9 (E): CA 59.235 59.235 58.522 0.713 RESID 9 (E): CB 29.358 29.358 29.224 0.133 RESID 9 (E): H 7.908 7.908 7.710 0.198 RESID 10 (K): N 120.956 120.956 120.328 0.628 RESID 10 (K): HA 4.190 4.190 4.087 0.103 RESID 10 (K): C 179.395 179.395 179.085 0.310 RESID 10 (K): CA 59.231 59.231 59.351 -0.120 RESID 10 (K): CB 32.211 32.211 32.518 -0.307 RESID 10 (K): H 8.009 8.009 7.384 0.625 RESID 11 (V): N 119.577 119.577 118.017 1.560 RESID 11 (V): HA 3.844 3.844 3.688 0.156 RESID 11 (V): C 177.078 177.078 177.549 -0.471 RESID 11 (V): CA 66.407 66.407 65.349 1.058 RESID 11 (V): CB 31.252 31.252 31.061 0.191 RESID 11 (V): H 8.488 8.488 7.497 0.991 RESID 12 (K): N 122.864 122.864 119.557 3.307 RESID 12 (K): HA 4.189 4.189 3.999 0.190 RESID 12 (K): C 178.755 178.755 178.104 0.651 RESID 12 (K): CA 59.375 59.375 59.368 0.007 RESID 12 (K): CB 31.991 31.991 32.120 -0.129 RESID 12 (K): H 7.944 7.944 7.563 0.381 RESID 13 (A): N 121.202 121.202 120.420 0.782 RESID 13 (A): HA 4.209 4.209 4.386 -0.177 RESID 13 (A): C 181.060 181.060 179.533 1.527 RESID 13 (A): CA 54.710 54.710 54.087 0.623 RESID 13 (A): CB 17.861 17.861 18.429 -0.568 RESID 13 (A): H 7.563 7.563 7.428 0.135 RESID 14 (L): N 120.014 120.014 119.548 0.466 RESID 14 (L): HA 4.072 4.072 4.025 0.047 RESID 14 (L): C 177.862 177.862 178.250 -0.388 RESID 14 (L): CA 57.864 57.864 57.355 0.509 RESID 14 (L): CB 41.539 41.539 42.062 -0.523 RESID 14 (L): H 8.087 8.087 7.451 0.636 RESID 15 (E): N 121.644 121.644 120.444 1.200 RESID 15 (E): HA 3.692 3.692 4.033 -0.341 RESID 15 (E): C 177.819 177.819 178.289 -0.470 RESID 15 (E): CA 59.239 59.239 59.362 -0.123 RESID 15 (E): CB 28.865 28.865 29.601 -0.736 RESID 15 (E): H 8.542 8.542 7.656 0.886 RESID 16 (E): N 116.016 116.016 118.565 -2.549 RESID 16 (E): HA 3.955 3.955 3.956 -0.001 RESID 16 (E): C 179.159 179.159 179.076 0.083 RESID 16 (E): CA 59.324 59.324 58.988 0.336 RESID 16 (E): CB 29.060 29.060 28.910 0.150 RESID 16 (E): H 7.492 7.492 7.979 -0.487 RESID 17 (K): N 118.546 118.546 118.997 -0.451 RESID 17 (K): HA 4.117 4.117 4.138 -0.021 RESID 17 (K): C 178.976 178.976 177.852 1.124 RESID 17 (K): CA 58.837 58.837 58.939 -0.102 RESID 17 (K): CB 32.538 32.538 32.609 -0.071 RESID 17 (K): H 7.720 7.720 7.417 0.303 RESID 18 (V): N 118.376 118.376 119.051 -0.675 RESID 18 (V): HA 3.711 3.711 3.867 -0.156 RESID 18 (V): C 178.765 178.765 178.513 0.252 RESID 18 (V): CA 66.237 66.237 65.073 1.164 RESID 18 (V): CB 31.682 31.682 31.526 0.156 RESID 18 (V): H 8.754 8.754 7.725 1.029 RESID 19 (K): N 118.817 118.817 119.017 -0.200 RESID 19 (K): HA 4.078 4.078 3.944 0.134 RESID 19 (K): C 178.049 178.049 177.919 0.130 RESID 19 (K): CA 59.731 59.731 59.302 0.429 RESID 19 (K): CB 32.523 32.523 31.915 0.609 RESID 19 (K): H 8.299 8.299 8.637 -0.338 RESID 20 (A): N 119.656 119.656 118.953 0.703 RESID 20 (A): HA 4.347 4.347 4.346 0.001 RESID 20 (A): C 178.532 178.532 178.662 -0.130 RESID 20 (A): CA 52.853 52.853 52.917 -0.064 RESID 20 (A): CB 18.832 18.832 18.864 -0.032 RESID 20 (A): H 7.425 7.425 7.587 -0.162 RESID 21 (L): N 118.594 118.594 119.046 -0.452 RESID 21 (L): HA 4.297 4.297 4.064 0.233 RESID 21 (L): C 177.784 177.784 178.153 -0.369 RESID 21 (L): CA 55.750 55.750 56.716 -0.966 RESID 21 (L): CB 42.898 42.898 42.596 0.302 RESID 21 (L): H 7.508 7.508 7.930 -0.422 RESID 22 (G): N 106.650 106.650 104.924 1.726 RESID 22 (G): C 173.605 173.605 173.367 0.238 RESID 22 (G): CA 45.330 45.330 44.641 0.689 RESID 22 (G): H 7.814 7.814 7.903 -0.089 RESID 23 (G): N 108.011 108.011 108.385 -0.374 RESID 23 (G): C 174.061 174.061 172.653 1.408 RESID 23 (G): CA 44.772 44.772 45.484 -0.712 RESID 23 (G): H 8.139 8.139 7.659 0.480 RESID 24 (G): N 107.826 107.826 107.671 0.155 RESID 24 (G): C 175.046 175.046 175.334 -0.288 RESID 24 (G): CA 44.422 44.422 44.991 -0.569 RESID 24 (G): H 8.497 8.497 8.593 -0.096 RESID 25 (G): N 108.830 108.830 110.473 -1.643 RESID 25 (G): C 176.272 176.272 175.529 0.743 RESID 25 (G): CA 47.101 47.101 45.649 1.452 RESID 25 (G): H 8.616 8.616 8.084 0.532 RESID 26 (R): N 123.109 123.109 122.873 0.236 RESID 26 (R): HA 4.283 4.283 4.212 0.071 RESID 26 (R): C 177.848 177.848 178.507 -0.659 RESID 26 (R): CA 57.663 57.663 57.997 -0.334 RESID 26 (R): CB 29.811 29.811 29.887 -0.076 RESID 26 (R): H 8.770 8.770 7.909 0.861 RESID 27 (I): N 118.104 118.104 117.800 0.304 RESID 27 (I): HA 3.787 3.787 3.732 0.055 RESID 27 (I): C 177.473 177.473 177.466 0.007 RESID 27 (I): CA 63.036 63.036 64.209 -1.173 RESID 27 (I): CB 36.664 36.664 37.594 -0.930 RESID 27 (I): H 7.708 7.708 8.018 -0.310 RESID 28 (E): N 119.934 119.934 119.942 -0.008 RESID 28 (E): HA 3.954 3.954 3.785 0.169 RESID 28 (E): C 179.514 179.514 178.542 0.972 RESID 28 (E): CA 59.450 59.450 60.308 -0.858 RESID 28 (E): CB 29.600 29.600 29.514 0.086 RESID 28 (E): H 7.872 7.872 7.683 0.189 RESID 29 (E): N 118.134 118.134 118.545 -0.411 RESID 29 (E): HA 4.028 4.028 4.092 -0.064 RESID 29 (E): C 179.182 179.182 178.941 0.241 RESID 29 (E): CA 59.173 59.173 59.010 0.163 RESID 29 (E): CB 29.503 29.503 28.958 0.545 RESID 29 (E): H 8.166 8.166 8.406 -0.240 RESID 30 (L): N 120.242 120.242 117.071 3.171 RESID 30 (L): HA 4.028 4.028 4.110 -0.082 RESID 30 (L): C 178.796 178.796 178.858 -0.062 RESID 30 (L): CA 57.654 57.654 57.184 0.471 RESID 30 (L): CB 41.629 41.629 41.823 -0.194 RESID 30 (L): H 7.695 7.695 7.333 0.362 RESID 31 (K): N 120.506 120.506 120.057 0.449 RESID 31 (K): HA 3.532 3.532 4.053 -0.521 RESID 31 (K): C 178.919 178.919 178.244 0.675 RESID 31 (K): CA 60.240 60.240 59.343 0.897 RESID 31 (K): CB 32.015 32.015 32.295 -0.280 RESID 31 (K): H 8.561 8.561 7.819 0.742 RESID 32 (K): N 118.566 118.566 118.923 -0.357 RESID 32 (K): C 179.392 179.392 178.926 0.466 RESID 32 (K): CA 59.356 59.356 59.366 -0.010 RESID 32 (K): CB 32.117 32.117 32.263 -0.146 RESID 32 (K): H 7.699 7.699 7.541 0.158 RESID 33 (K): N 118.964 118.964 118.263 0.701 RESID 33 (K): HA 4.117 4.117 4.185 -0.068 RESID 33 (K): C 178.355 178.355 178.849 -0.494 RESID 33 (K): CA 58.633 58.633 58.721 -0.088 RESID 33 (K): CB 31.904 31.904 32.138 -0.234 RESID 33 (K): H 7.752 7.752 7.625 0.127 RESID 34 (C): N 119.956 119.956 118.373 1.583 RESID 34 (C): HA 3.967 3.967 4.200 -0.233 RESID 34 (C): C 175.521 175.521 177.054 -1.533 RESID 34 (C): CA 60.987 60.987 62.654 -1.667 RESID 34 (C): CB 36.600 36.600 26.636 9.964 RESID 34 (C): H 8.393 8.393 7.506 0.887 RESID 35 (E): N 120.327 120.327 119.670 0.657 RESID 35 (E): HA 3.891 3.891 3.935 -0.044 RESID 35 (E): C 179.684 179.684 178.594 1.090 RESID 35 (E): CA 60.059 60.059 59.409 0.650 RESID 35 (E): CB 29.718 29.718 28.821 0.897 RESID 35 (E): H 8.558 8.558 7.827 0.731 RESID 36 (E): N 120.190 120.190 120.000 0.190 RESID 36 (E): HA 4.051 4.051 4.029 0.022 RESID 36 (E): C 179.408 179.408 178.858 0.550 RESID 36 (E): CA 59.148 59.148 58.965 0.183 RESID 36 (E): CB 29.766 29.766 29.814 -0.048 RESID 36 (E): H 8.038 8.038 7.628 0.410 RESID 37 (L): N 121.102 121.102 119.846 1.256 RESID 37 (L): HA 4.079 4.079 4.208 -0.129 RESID 37 (L): C 178.279 178.279 178.280 -0.001 RESID 37 (L): CA 57.803 57.803 57.264 0.540 RESID 37 (L): CB 41.502 41.502 41.712 -0.210 RESID 37 (L): H 8.065 8.065 7.505 0.560 RESID 38 (K): N 119.980 119.980 118.947 1.033 RESID 38 (K): HA 3.851 3.851 3.892 -0.041 RESID 38 (K): C 178.919 178.919 179.173 -0.254 RESID 38 (K): CA 60.794 60.794 59.724 1.070 RESID 38 (K): CB 32.863 32.863 32.189 0.674 RESID 38 (K): H 8.741 8.741 7.712 1.029 RESID 39 (K): N 118.307 118.307 116.844 1.463 RESID 39 (K): HA 4.125 4.125 4.066 0.059 RESID 39 (K): C 178.622 178.622 178.376 0.246 RESID 39 (K): CA 58.993 58.993 59.131 -0.138 RESID 39 (K): CB 32.097 32.097 31.757 0.340 RESID 39 (K): H 7.584 7.584 7.657 -0.073 RESID 40 (K): N 118.826 118.826 119.507 -0.681 RESID 40 (K): HA 4.069 4.069 4.160 -0.091 RESID 40 (K): C 179.802 179.802 178.834 0.968 RESID 40 (K): CA 59.322 59.322 58.583 0.739 RESID 40 (K): CB 32.505 32.505 32.126 0.379 RESID 40 (K): H 7.945 7.945 7.380 0.565 RESID 41 (I): N 118.958 118.958 118.898 0.060 RESID 41 (I): HA 3.659 3.659 3.820 -0.161 RESID 41 (I): C 178.146 178.146 177.765 0.381 RESID 41 (I): CA 65.037 65.037 64.157 0.880 RESID 41 (I): CB 37.950 37.950 37.812 0.138 RESID 41 (I): H 8.369 8.369 7.643 0.726 RESID 42 (E): N 120.331 120.331 118.804 1.527 RESID 42 (E): HA 4.094 4.094 4.046 0.048 RESID 42 (E): C 178.697 178.697 177.773 0.924 RESID 42 (E): CA 58.927 58.927 59.271 -0.344 RESID 42 (E): CB 29.399 29.399 29.894 -0.495 RESID 42 (E): H 7.805 7.805 7.792 0.013 RESID 43 (E): N 117.120 117.120 116.379 0.741 RESID 43 (E): HA 4.291 4.291 4.184 0.107 RESID 43 (E): C 177.551 177.551 177.585 -0.034 RESID 43 (E): CA 56.800 56.800 57.014 -0.214 RESID 43 (E): CB 29.931 29.931 29.784 0.147 RESID 43 (E): H 7.701 7.701 7.553 0.148 RESID 44 (L): N 120.940 120.940 120.985 -0.045 RESID 44 (L): HA 4.251 4.251 4.110 0.141 RESID 44 (L): C 178.596 178.596 176.931 1.665 RESID 44 (L): CA 56.448 56.448 55.147 1.301 RESID 44 (L): CB 42.519 42.519 42.550 -0.031 RESID 44 (L): H 7.581 7.581 7.377 0.204 RESID 45 (G): N 108.689 108.689 106.462 2.227 RESID 45 (G): C 174.853 174.853 174.160 0.693 RESID 45 (G): CA 46.233 46.233 45.155 1.078 RESID 45 (G): H 8.232 8.232 8.579 -0.347 RESID 46 (G): N 108.029 108.029 106.935 1.094 RESID 46 (G): C 174.351 174.351 173.234 1.117 RESID 46 (G): CA 45.105 45.105 45.320 -0.215 RESID 46 (G): H 8.176 8.176 8.090 0.086 RESID 47 (G): N 108.183 108.183 106.825 1.358 RESID 47 (G): C 174.671 174.671 174.443 0.228 RESID 47 (G): CA 45.254 45.254 44.879 0.375 RESID 47 (G): H 8.290 8.290 7.810 0.480 RESID 48 (G): N 108.616 108.616 111.321 -2.705 RESID 48 (G): C 174.321 174.321 175.253 -0.932 RESID 48 (G): CA 45.192 45.192 45.714 -0.522 RESID 48 (G): H 8.027 8.027 8.319 -0.292 RESID 49 (E): N 121.057 121.057 123.085 -2.028 RESID 49 (E): HA 4.425 4.425 4.392 0.033 RESID 49 (E): C 177.072 177.072 179.069 -1.997 RESID 49 (E): CA 56.330 56.330 57.073 -0.743 RESID 49 (E): CB 29.602 29.602 29.961 -0.359 RESID 49 (E): H 8.486 8.486 8.385 0.101 RESID 50 (V): N 122.122 122.122 119.389 2.733 RESID 50 (V): HA 3.792 3.792 3.551 0.241 RESID 50 (V): C 176.774 176.774 177.266 -0.492 RESID 50 (V): CA 64.864 64.864 65.445 -0.581 RESID 50 (V): CB 32.179 32.179 31.591 0.588 RESID 50 (V): H 8.095 8.095 8.015 0.080 RESID 51 (K): N 120.602 120.602 118.657 1.945 RESID 51 (K): HA 4.195 4.195 4.038 0.157 RESID 51 (K): C 178.530 178.530 178.261 0.269 RESID 51 (K): CA 59.348 59.348 58.931 0.417 RESID 51 (K): CB 32.265 32.265 32.237 0.028 RESID 51 (K): H 8.268 8.268 7.835 0.433 RESID 52 (K): N 117.547 117.547 119.973 -2.426 RESID 52 (K): HA 4.162 4.162 4.146 0.016 RESID 52 (K): C 179.132 179.132 179.153 -0.021 RESID 52 (K): CA 58.811 58.811 58.590 0.221 RESID 52 (K): CB 32.054 32.054 32.049 0.005 RESID 52 (K): H 7.595 7.595 7.796 -0.201 RESID 53 (V): N 119.190 119.190 119.704 -0.514 RESID 53 (V): HA 3.767 3.767 3.645 0.122 RESID 53 (V): C 177.933 177.933 177.669 0.264 RESID 53 (V): CA 66.065 66.065 66.652 -0.587 RESID 53 (V): CB 31.248 31.248 31.259 -0.011 RESID 53 (V): H 7.597 7.597 7.627 -0.030 RESID 54 (E): N 120.226 120.226 119.112 1.114 RESID 54 (E): HA 3.833 3.833 3.963 -0.130 RESID 54 (E): C 179.352 179.352 178.526 0.826 RESID 54 (E): CA 59.153 59.153 59.226 -0.073 RESID 54 (E): CB 29.224 29.224 29.595 -0.371 RESID 54 (E): H 8.609 8.609 7.687 0.922 RESID 55 (E): N 119.148 119.148 118.992 0.156 RESID 55 (E): HA 4.084 4.084 4.169 -0.085 RESID 55 (E): C 179.084 179.084 178.749 0.335 RESID 55 (E): CA 59.295 59.295 58.474 0.821 RESID 55 (E): CB 29.361 29.361 29.582 -0.221 RESID 55 (E): H 7.713 7.713 8.072 -0.359 RESID 56 (E): N 120.301 120.301 119.005 1.296 RESID 56 (E): HA 4.079 4.079 4.111 -0.032 RESID 56 (E): C 179.773 179.773 179.210 0.563 RESID 56 (E): CA 59.528 59.528 59.270 0.258 RESID 56 (E): CB 30.162 30.162 29.646 0.516 RESID 56 (E): H 7.899 7.899 7.597 0.302 RESID 57 (V): N 121.536 121.536 118.644 2.892 RESID 57 (V): HA 3.540 3.540 3.782 -0.242 RESID 57 (V): C 176.984 176.984 177.349 -0.365 RESID 57 (V): CA 66.734 66.734 65.854 0.880 RESID 57 (V): CB 31.425 31.425 31.357 0.068 RESID 57 (V): H 8.652 8.652 7.649 1.003 RESID 58 (K): N 120.219 120.219 120.183 0.036 RESID 58 (K): HA 4.199 4.199 4.112 0.087 RESID 58 (K): C 178.972 178.972 178.345 0.627 RESID 58 (K): CA 59.357 59.357 59.369 -0.012 RESID 58 (K): CB 32.186 32.186 32.219 -0.033 RESID 58 (K): H 7.791 7.791 7.497 0.294 RESID 59 (K): N 118.252 118.252 119.833 -1.581 RESID 59 (K): HA 4.069 4.069 4.140 -0.071 RESID 59 (K): C 179.180 179.180 178.722 0.458 RESID 59 (K): CA 59.285 59.285 58.869 0.416 RESID 59 (K): CB 32.345 32.345 32.488 -0.143 RESID 59 (K): H 7.849 7.849 7.510 0.340 RESID 60 (L): N 121.243 121.243 119.866 1.377 RESID 60 (L): HA 4.242 4.242 4.127 0.115 RESID 60 (L): C 178.413 178.413 178.097 0.316 RESID 60 (L): CA 57.798 57.798 57.307 0.491 RESID 60 (L): CB 41.150 41.150 42.124 -0.974 RESID 60 (L): H 7.825 7.825 7.537 0.288 RESID 61 (E): N 118.844 118.844 120.009 -1.165 RESID 61 (E): HA 3.800 3.800 3.887 -0.087 RESID 61 (E): C 179.078 179.078 178.621 0.457 RESID 61 (E): CA 60.104 60.104 59.804 0.300 RESID 61 (E): CB 29.864 29.864 29.615 0.249 RESID 61 (E): H 8.582 8.582 7.681 0.901 RESID 62 (E): N 117.659 117.659 118.640 -0.981 RESID 62 (E): HA 3.990 3.990 4.047 -0.057 RESID 62 (E): C 178.847 178.847 178.973 -0.126 RESID 62 (E): CA 59.067 59.067 58.974 0.093 RESID 62 (E): CB 29.440 29.440 29.625 -0.185 RESID 62 (E): H 8.032 8.032 7.623 0.409 RESID 63 (E): N 119.290 119.290 118.601 0.689 RESID 63 (E): HA 4.012 4.012 4.091 -0.079 RESID 63 (E): C 179.784 179.784 179.032 0.752 RESID 63 (E): CA 59.300 59.300 59.438 -0.138 RESID 63 (E): CB 29.728 29.728 29.545 0.183 RESID 63 (E): H 7.958 7.958 7.555 0.403 RESID 64 (I): N 118.453 118.453 118.505 -0.052 RESID 64 (I): HA 3.711 3.711 3.850 -0.139 RESID 64 (I): C 177.655 177.655 177.690 -0.035 RESID 64 (I): CA 64.256 64.256 63.778 0.478 RESID 64 (I): CB 38.002 38.002 37.732 0.270 RESID 64 (I): H 8.160 8.160 7.520 0.640 RESID 65 (K): N 118.871 118.871 119.621 -0.750 RESID 65 (K): HA 4.111 4.111 4.110 0.001 RESID 65 (K): C 177.076 177.076 177.370 -0.294 RESID 65 (K): CA 58.421 58.421 58.790 -0.369 RESID 65 (K): CB 32.639 32.639 32.407 0.232 RESID 65 (K): H 7.664 7.664 7.653 0.011 RESID 66 (K): N 116.944 116.944 118.926 -1.982 RESID 66 (K): HA 4.320 4.320 4.114 0.206 RESID 66 (K): C 175.897 175.897 177.811 -1.914 RESID 66 (K): CA 56.352 56.352 58.026 -1.673 RESID 66 (K): CB 33.024 33.024 32.605 0.419 RESID 66 (K): H 7.246 7.246 7.465 -0.219 N HA C CA CB H RESID 4 (V): -0.883 -0.111 -0.369 0.410 0.018 -0.373 RESID 5 (K): 1.568 0.134 0.177 -1.026 0.047 -0.488 RESID 6 (A): -0.145 -0.056 1.759 0.532 -0.082 -0.294 RESID 7 (L): -0.459 0.155 -0.063 0.407 -0.114 -0.297 RESID 8 (E): 2.306 -0.154 0.659 0.451 0.232 0.568 RESID 9 (E): -0.318 -0.089 1.024 0.713 0.133 0.198 RESID 10 (K): 0.628 0.103 0.310 -0.120 -0.307 0.625 RESID 11 (V): 1.560 0.156 -0.471 1.058 0.191 0.991 RESID 12 (K): 3.307 0.190 0.651 0.007 -0.129 0.381 RESID 13 (A): 0.782 -0.177 1.527 0.623 -0.568 0.135 RESID 14 (L): 0.466 0.047 -0.388 0.509 -0.523 0.636 RESID 15 (E): 1.200 -0.341 -0.470 -0.123 -0.736 0.886 RESID 16 (E): -2.549 -0.001 0.083 0.336 0.150 -0.487 RESID 17 (K): -0.451 -0.021 1.124 -0.102 -0.071 0.303 RESID 18 (V): -0.675 -0.156 0.252 1.164 0.156 1.029 RESID 19 (K): -0.200 0.134 0.130 0.429 0.609 -0.338 RESID 20 (A): 0.703 0.001 -0.130 -0.064 -0.032 -0.162 RESID 21 (L): -0.452 0.233 -0.369 -0.966 0.302 -0.422 RESID 22 (G): 1.726 ----- 0.238 0.689 ----- -0.089 RESID 23 (G): -0.374 ----- 1.408 -0.712 ----- 0.480 RESID 24 (G): 0.155 ----- -0.288 -0.569 ----- -0.096 RESID 25 (G): -1.643 ----- 0.743 1.452 ----- 0.532 RESID 26 (R): 0.236 0.071 -0.659 -0.334 -0.076 0.861 RESID 27 (I): 0.304 0.055 0.007 -1.173 -0.930 -0.310 RESID 28 (E): -0.008 0.169 0.972 -0.858 0.086 0.189 RESID 29 (E): -0.411 -0.064 0.241 0.163 0.545 -0.240 RESID 30 (L): 3.171 -0.082 -0.062 0.471 -0.194 0.362 RESID 31 (K): 0.449 -0.521 0.675 0.897 -0.280 0.742 RESID 32 (K): -0.357 ----- 0.466 -0.010 -0.146 0.158 RESID 33 (K): 0.701 -0.068 -0.494 -0.088 -0.234 0.127 RESID 34 (C): 1.583 -0.233 -1.533 -1.667 9.964 0.887 RESID 35 (E): 0.657 -0.044 1.090 0.650 0.897 0.731 RESID 36 (E): 0.190 0.022 0.550 0.183 -0.048 0.410 RESID 37 (L): 1.256 -0.129 -0.001 0.540 -0.210 0.560 RESID 38 (K): 1.033 -0.041 -0.254 1.070 0.674 1.029 RESID 39 (K): 1.463 0.059 0.246 -0.138 0.340 -0.073 RESID 40 (K): -0.681 -0.091 0.968 0.739 0.379 0.565 RESID 41 (I): 0.060 -0.161 0.381 0.880 0.138 0.726 RESID 42 (E): 1.527 0.048 0.924 -0.344 -0.495 0.013 RESID 43 (E): 0.741 0.107 -0.034 -0.214 0.147 0.148 RESID 44 (L): -0.045 0.141 1.665 1.301 -0.031 0.204 RESID 45 (G): 2.227 ----- 0.693 1.078 ----- -0.347 RESID 46 (G): 1.094 ----- 1.117 -0.215 ----- 0.086 RESID 47 (G): 1.358 ----- 0.228 0.375 ----- 0.480 RESID 48 (G): -2.705 ----- -0.932 -0.522 ----- -0.292 RESID 49 (E): -2.028 0.033 -1.997 -0.743 -0.359 0.101 RESID 50 (V): 2.733 0.241 -0.492 -0.581 0.588 0.080 RESID 51 (K): 1.945 0.157 0.269 0.417 0.028 0.433 RESID 52 (K): -2.426 0.016 -0.021 0.221 0.005 -0.201 RESID 53 (V): -0.514 0.122 0.264 -0.587 -0.011 -0.030 RESID 54 (E): 1.114 -0.130 0.826 -0.073 -0.371 0.922 RESID 55 (E): 0.156 -0.085 0.335 0.821 -0.221 -0.359 RESID 56 (E): 1.296 -0.032 0.563 0.258 0.516 0.302 RESID 57 (V): 2.892 -0.242 -0.365 0.880 0.068 1.003 RESID 58 (K): 0.036 0.087 0.627 -0.012 -0.033 0.294 RESID 59 (K): -1.581 -0.071 0.458 0.416 -0.143 0.340 RESID 60 (L): 1.377 0.115 0.316 0.491 -0.974 0.288 RESID 61 (E): -1.165 -0.087 0.457 0.300 0.249 0.901 RESID 62 (E): -0.981 -0.057 -0.126 0.093 -0.185 0.409 RESID 63 (E): 0.689 -0.079 0.752 -0.138 0.183 0.403 RESID 64 (I): -0.052 -0.139 -0.035 0.478 0.270 0.640 RESID 65 (K): -0.750 0.001 -0.294 -0.369 0.232 0.011 RESID 66 (K): -1.982 0.206 -1.914 -1.673 0.419 -0.219 DATA CS_STAT_INFO N RMS: 1.385 ppm Count: 63 Average Difference: -0.331 +/- 1.355 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 71 Average Difference: -0.025 +/- 0.180 ppm DATA CS_STAT_INFO C RMS: 0.793 ppm Count: 64 Average Difference: -0.238 +/- 0.762 ppm DATA CS_STAT_INFO CA RMS: 0.711 ppm Count: 64 Average Difference: -0.152 +/- 0.700 ppm DATA CS_STAT_INFO CB RMS: 1.381 ppm Count: 56 Average Difference: -0.174 +/- 1.383 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 64 Average Difference: -0.237 +/- 0.457 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.246 4.246 4.261 -0.015 RESID 3 (R): C 178.379 178.379 177.026 1.353 RESID 3 (R): CA 58.367 58.367 57.001 1.366 RESID 3 (R): CB 30.691 30.691 30.576 0.115 RESID 3 (R): H 7.905 7.905 8.397 -0.492 RESID 4 (V): N 118.966 118.966 122.062 -3.096 RESID 4 (V): HA 3.803 3.803 3.855 -0.052 RESID 4 (V): C 176.968 176.968 176.543 0.425 RESID 4 (V): CA 65.441 65.441 64.796 0.645 RESID 4 (V): CB 31.710 31.710 32.105 -0.395 RESID 4 (V): H 8.070 8.070 8.302 -0.232 RESID 5 (K): N 122.058 122.058 118.524 3.534 RESID 5 (K): HA 4.154 4.154 4.013 0.141 RESID 5 (K): C 178.553 178.553 178.558 -0.005 RESID 5 (K): CA 58.712 58.712 59.343 -0.631 RESID 5 (K): CB 31.788 31.788 32.245 -0.457 RESID 5 (K): H 7.798 7.798 8.428 -0.630 RESID 6 (A): N 119.955 119.955 120.918 -0.963 RESID 6 (A): HA 4.198 4.198 4.243 -0.045 RESID 6 (A): C 180.974 180.974 179.186 1.788 RESID 6 (A): CA 54.850 54.850 54.203 0.646 RESID 6 (A): CB 17.995 17.995 18.531 -0.536 RESID 6 (A): H 7.928 7.928 7.518 0.410 RESID 7 (L): N 119.211 119.211 119.875 -0.664 RESID 7 (L): HA 4.124 4.124 3.943 0.181 RESID 7 (L): C 178.353 178.353 178.619 -0.266 RESID 7 (L): CA 57.658 57.658 57.457 0.201 RESID 7 (L): CB 41.971 41.971 42.068 -0.097 RESID 7 (L): H 7.594 7.594 7.456 0.138 RESID 8 (E): N 120.258 120.258 118.005 2.253 RESID 8 (E): HA 3.846 3.846 3.993 -0.147 RESID 8 (E): C 179.546 179.546 178.564 0.982 RESID 8 (E): CA 60.006 60.006 59.708 0.298 RESID 8 (E): CB 29.683 29.683 29.438 0.246 RESID 8 (E): H 8.382 8.382 7.849 0.533 RESID 9 (E): N 118.584 118.584 118.543 0.041 RESID 9 (E): HA 4.039 4.039 4.150 -0.111 RESID 9 (E): C 179.635 179.635 178.662 0.973 RESID 9 (E): CA 59.235 59.235 58.597 0.638 RESID 9 (E): CB 29.358 29.358 29.148 0.210 RESID 9 (E): H 7.908 7.908 7.659 0.249 RESID 10 (K): N 120.956 120.956 119.853 1.103 RESID 10 (K): HA 4.190 4.190 4.128 0.062 RESID 10 (K): C 179.395 179.395 178.731 0.664 RESID 10 (K): CA 59.231 59.231 59.061 0.170 RESID 10 (K): CB 32.211 32.211 32.818 -0.607 RESID 10 (K): H 8.009 8.009 7.352 0.657 RESID 11 (V): N 119.577 119.577 117.629 1.948 RESID 11 (V): HA 3.844 3.844 3.691 0.153 RESID 11 (V): C 177.078 177.078 177.275 -0.197 RESID 11 (V): CA 66.407 66.407 66.646 -0.239 RESID 11 (V): CB 31.252 31.252 31.808 -0.556 RESID 11 (V): H 8.488 8.488 7.522 0.966 RESID 12 (K): N 122.864 122.864 119.351 3.513 RESID 12 (K): HA 4.189 4.189 4.030 0.159 RESID 12 (K): C 178.755 178.755 178.206 0.549 RESID 12 (K): CA 59.375 59.375 59.480 -0.105 RESID 12 (K): CB 31.991 31.991 31.751 0.240 RESID 12 (K): H 7.944 7.944 7.567 0.377 RESID 13 (A): N 121.202 121.202 121.351 -0.149 RESID 13 (A): HA 4.209 4.209 4.300 -0.091 RESID 13 (A): C 181.060 181.060 179.304 1.756 RESID 13 (A): CA 54.710 54.710 54.013 0.697 RESID 13 (A): CB 17.861 17.861 18.454 -0.593 RESID 13 (A): H 7.563 7.563 7.547 0.016 RESID 14 (L): N 120.014 120.014 119.735 0.279 RESID 14 (L): HA 4.072 4.072 3.995 0.077 RESID 14 (L): C 177.862 177.862 178.194 -0.332 RESID 14 (L): CA 57.864 57.864 57.379 0.485 RESID 14 (L): CB 41.539 41.539 42.057 -0.518 RESID 14 (L): H 8.087 8.087 7.539 0.548 RESID 15 (E): N 121.644 121.644 119.959 1.685 RESID 15 (E): HA 3.692 3.692 4.005 -0.313 RESID 15 (E): C 177.819 177.819 178.299 -0.480 RESID 15 (E): CA 59.239 59.239 59.276 -0.037 RESID 15 (E): CB 28.865 28.865 29.569 -0.704 RESID 15 (E): H 8.542 8.542 7.667 0.875 RESID 16 (E): N 116.016 116.016 118.562 -2.546 RESID 16 (E): HA 3.955 3.955 3.995 -0.040 RESID 16 (E): C 179.159 179.159 179.191 -0.032 RESID 16 (E): CA 59.324 59.324 59.344 -0.020 RESID 16 (E): CB 29.060 29.060 29.259 -0.199 RESID 16 (E): H 7.492 7.492 7.943 -0.451 RESID 17 (K): N 118.546 118.546 119.214 -0.668 RESID 17 (K): HA 4.117 4.117 4.147 -0.030 RESID 17 (K): C 178.976 178.976 178.951 0.025 RESID 17 (K): CA 58.837 58.837 58.968 -0.131 RESID 17 (K): CB 32.538 32.538 32.572 -0.034 RESID 17 (K): H 7.720 7.720 7.412 0.308 RESID 18 (V): N 118.376 118.376 119.374 -0.998 RESID 18 (V): HA 3.711 3.711 3.681 0.030 RESID 18 (V): C 178.765 178.765 178.569 0.196 RESID 18 (V): CA 66.237 66.237 66.185 0.052 RESID 18 (V): CB 31.682 31.682 31.629 0.053 RESID 18 (V): H 8.754 8.754 7.375 1.379 RESID 19 (K): N 118.817 118.817 118.493 0.324 RESID 19 (K): HA 4.078 4.078 3.972 0.106 RESID 19 (K): C 178.049 178.049 177.830 0.219 RESID 19 (K): CA 59.731 59.731 59.278 0.453 RESID 19 (K): CB 32.523 32.523 32.077 0.446 RESID 19 (K): H 8.299 8.299 8.574 -0.275 RESID 20 (A): N 119.656 119.656 119.525 0.131 RESID 20 (A): HA 4.347 4.347 4.325 0.022 RESID 20 (A): C 178.532 178.532 178.505 0.027 RESID 20 (A): CA 52.853 52.853 52.972 -0.119 RESID 20 (A): CB 18.832 18.832 18.784 0.048 RESID 20 (A): H 7.425 7.425 7.572 -0.147 RESID 21 (L): N 118.594 118.594 119.070 -0.476 RESID 21 (L): HA 4.297 4.297 4.118 0.179 RESID 21 (L): C 177.784 177.784 177.781 0.003 RESID 21 (L): CA 55.750 55.750 56.605 -0.855 RESID 21 (L): CB 42.898 42.898 42.530 0.368 RESID 21 (L): H 7.508 7.508 7.929 -0.421 RESID 22 (G): N 106.650 106.650 103.749 2.901 RESID 22 (G): C 173.605 173.605 172.554 1.051 RESID 22 (G): CA 45.330 45.330 44.429 0.901 RESID 22 (G): H 7.814 7.814 7.621 0.193 RESID 23 (G): N 108.011 108.011 107.200 0.811 RESID 23 (G): C 174.061 174.061 173.542 0.519 RESID 23 (G): CA 44.772 44.772 44.808 -0.036 RESID 23 (G): H 8.139 8.139 7.980 0.159 RESID 24 (G): N 107.826 107.826 107.971 -0.145 RESID 24 (G): C 175.046 175.046 174.067 0.979 RESID 24 (G): CA 44.422 44.422 45.702 -1.280 RESID 24 (G): H 8.497 8.497 8.062 0.435 RESID 25 (G): N 108.830 108.830 109.796 -0.966 RESID 25 (G): C 176.272 176.272 176.010 0.262 RESID 25 (G): CA 47.101 47.101 44.939 2.162 RESID 25 (G): H 8.616 8.616 8.532 0.084 RESID 26 (R): N 123.109 123.109 122.212 0.897 RESID 26 (R): HA 4.283 4.283 4.108 0.175 RESID 26 (R): C 177.848 177.848 178.480 -0.632 RESID 26 (R): CA 57.663 57.663 58.151 -0.488 RESID 26 (R): CB 29.811 29.811 29.662 0.149 RESID 26 (R): H 8.770 8.770 8.506 0.264 RESID 27 (I): N 118.104 118.104 118.889 -0.785 RESID 27 (I): HA 3.787 3.787 3.819 -0.032 RESID 27 (I): C 177.473 177.473 178.139 -0.666 RESID 27 (I): CA 63.036 63.036 64.826 -1.790 RESID 27 (I): CB 36.664 36.664 37.557 -0.893 RESID 27 (I): H 7.708 7.708 8.252 -0.544 RESID 28 (E): N 119.934 119.934 118.257 1.677 RESID 28 (E): HA 3.954 3.954 3.912 0.042 RESID 28 (E): C 179.514 179.514 178.877 0.637 RESID 28 (E): CA 59.450 59.450 59.689 -0.239 RESID 28 (E): CB 29.600 29.600 28.939 0.661 RESID 28 (E): H 7.872 7.872 8.514 -0.642 RESID 29 (E): N 118.134 118.134 120.251 -2.117 RESID 29 (E): HA 4.028 4.028 4.093 -0.065 RESID 29 (E): C 179.182 179.182 179.078 0.104 RESID 29 (E): CA 59.173 59.173 59.225 -0.052 RESID 29 (E): CB 29.503 29.503 29.269 0.234 RESID 29 (E): H 8.166 8.166 7.679 0.487 RESID 30 (L): N 120.242 120.242 117.805 2.437 RESID 30 (L): HA 4.028 4.028 3.983 0.045 RESID 30 (L): C 178.796 178.796 179.131 -0.335 RESID 30 (L): CA 57.654 57.654 57.115 0.539 RESID 30 (L): CB 41.629 41.629 41.516 0.113 RESID 30 (L): H 7.695 7.695 7.690 0.005 RESID 31 (K): N 120.506 120.506 119.858 0.648 RESID 31 (K): HA 3.532 3.532 4.030 -0.498 RESID 31 (K): C 178.919 178.919 178.327 0.592 RESID 31 (K): CA 60.240 60.240 59.211 1.029 RESID 31 (K): CB 32.015 32.015 32.274 -0.259 RESID 31 (K): H 8.561 8.561 7.332 1.229 RESID 32 (K): N 118.566 118.566 118.939 -0.373 RESID 32 (K): C 179.392 179.392 179.289 0.103 RESID 32 (K): CA 59.356 59.356 59.882 -0.526 RESID 32 (K): CB 32.117 32.117 32.425 -0.308 RESID 32 (K): H 7.699 7.699 7.553 0.146 RESID 33 (K): N 118.964 118.964 118.004 0.960 RESID 33 (K): HA 4.117 4.117 4.132 -0.015 RESID 33 (K): C 178.355 178.355 177.955 0.400 RESID 33 (K): CA 58.633 58.633 58.923 -0.290 RESID 33 (K): CB 31.904 31.904 32.437 -0.533 RESID 33 (K): H 7.752 7.752 7.547 0.205 RESID 34 (C): N 119.956 119.956 119.335 0.621 RESID 34 (C): HA 3.967 3.967 4.105 -0.138 RESID 34 (C): C 175.521 175.521 176.774 -1.253 RESID 34 (C): CA 60.987 60.987 63.072 -2.086 RESID 34 (C): CB 36.600 36.600 26.642 9.958 RESID 34 (C): H 8.393 8.393 7.585 0.808 RESID 35 (E): N 120.327 120.327 119.534 0.793 RESID 35 (E): HA 3.891 3.891 3.937 -0.046 RESID 35 (E): C 179.684 179.684 178.610 1.074 RESID 35 (E): CA 60.059 60.059 59.219 0.840 RESID 35 (E): CB 29.718 29.718 28.637 1.081 RESID 35 (E): H 8.558 8.558 7.845 0.713 RESID 36 (E): N 120.190 120.190 119.935 0.255 RESID 36 (E): HA 4.051 4.051 4.023 0.028 RESID 36 (E): C 179.408 179.408 178.885 0.523 RESID 36 (E): CA 59.148 59.148 58.933 0.215 RESID 36 (E): CB 29.766 29.766 29.807 -0.041 RESID 36 (E): H 8.038 8.038 7.620 0.418 RESID 37 (L): N 121.102 121.102 119.738 1.364 RESID 37 (L): HA 4.079 4.079 4.194 -0.115 RESID 37 (L): C 178.279 178.279 178.291 -0.012 RESID 37 (L): CA 57.803 57.803 57.438 0.365 RESID 37 (L): CB 41.502 41.502 41.693 -0.191 RESID 37 (L): H 8.065 8.065 7.480 0.585 RESID 38 (K): N 119.980 119.980 118.711 1.269 RESID 38 (K): HA 3.851 3.851 3.915 -0.064 RESID 38 (K): C 178.919 178.919 179.210 -0.291 RESID 38 (K): CA 60.794 60.794 59.777 1.017 RESID 38 (K): CB 32.863 32.863 32.144 0.719 RESID 38 (K): H 8.741 8.741 7.659 1.082 RESID 39 (K): N 118.307 118.307 118.121 0.186 RESID 39 (K): HA 4.125 4.125 3.990 0.135 RESID 39 (K): C 178.622 178.622 178.674 -0.052 RESID 39 (K): CA 58.993 58.993 59.090 -0.097 RESID 39 (K): CB 32.097 32.097 31.826 0.271 RESID 39 (K): H 7.584 7.584 7.776 -0.192 RESID 40 (K): N 118.826 118.826 119.275 -0.449 RESID 40 (K): HA 4.069 4.069 4.170 -0.101 RESID 40 (K): C 179.802 179.802 178.816 0.986 RESID 40 (K): CA 59.322 59.322 58.731 0.591 RESID 40 (K): CB 32.505 32.505 32.294 0.211 RESID 40 (K): H 7.945 7.945 7.359 0.586 RESID 41 (I): N 118.958 118.958 119.467 -0.509 RESID 41 (I): HA 3.659 3.659 3.792 -0.133 RESID 41 (I): C 178.146 178.146 177.754 0.392 RESID 41 (I): CA 65.037 65.037 64.226 0.811 RESID 41 (I): CB 37.950 37.950 37.729 0.221 RESID 41 (I): H 8.369 8.369 8.096 0.273 RESID 42 (E): N 120.331 120.331 118.914 1.417 RESID 42 (E): HA 4.094 4.094 4.035 0.059 RESID 42 (E): C 178.697 178.697 177.892 0.805 RESID 42 (E): CA 58.927 58.927 59.349 -0.422 RESID 42 (E): CB 29.399 29.399 29.799 -0.400 RESID 42 (E): H 7.805 7.805 7.751 0.054 RESID 43 (E): N 117.120 117.120 116.471 0.649 RESID 43 (E): HA 4.291 4.291 4.183 0.108 RESID 43 (E): C 177.551 177.551 177.572 -0.021 RESID 43 (E): CA 56.800 56.800 56.980 -0.180 RESID 43 (E): CB 29.931 29.931 29.704 0.227 RESID 43 (E): H 7.701 7.701 7.610 0.091 RESID 44 (L): N 120.940 120.940 121.103 -0.163 RESID 44 (L): HA 4.251 4.251 4.121 0.130 RESID 44 (L): C 178.596 178.596 177.381 1.215 RESID 44 (L): CA 56.448 56.448 55.413 1.036 RESID 44 (L): CB 42.519 42.519 42.635 -0.116 RESID 44 (L): H 7.581 7.581 7.361 0.220 RESID 45 (G): N 108.689 108.689 107.935 0.754 RESID 45 (G): C 174.853 174.853 174.335 0.518 RESID 45 (G): CA 46.233 46.233 45.235 0.998 RESID 45 (G): H 8.232 8.232 8.608 -0.376 RESID 46 (G): N 108.029 108.029 106.935 1.094 RESID 46 (G): C 174.351 174.351 174.224 0.127 RESID 46 (G): CA 45.105 45.105 45.574 -0.469 RESID 46 (G): H 8.176 8.176 8.838 -0.662 RESID 47 (G): N 108.183 108.183 107.280 0.903 RESID 47 (G): C 174.671 174.671 175.033 -0.362 RESID 47 (G): CA 45.254 45.254 44.759 0.495 RESID 47 (G): H 8.290 8.290 7.941 0.349 RESID 48 (G): N 108.616 108.616 112.671 -4.055 RESID 48 (G): C 174.321 174.321 174.818 -0.497 RESID 48 (G): CA 45.192 45.192 45.645 -0.453 RESID 48 (G): H 8.027 8.027 8.474 -0.447 RESID 49 (E): N 121.057 121.057 121.668 -0.611 RESID 49 (E): HA 4.425 4.425 4.497 -0.072 RESID 49 (E): C 177.072 177.072 178.864 -1.792 RESID 49 (E): CA 56.330 56.330 56.269 0.062 RESID 49 (E): CB 29.602 29.602 30.338 -0.736 RESID 49 (E): H 8.486 8.486 8.269 0.217 RESID 50 (V): N 122.122 122.122 120.490 1.632 RESID 50 (V): HA 3.792 3.792 3.612 0.180 RESID 50 (V): C 176.774 176.774 176.840 -0.066 RESID 50 (V): CA 64.864 64.864 65.300 -0.436 RESID 50 (V): CB 32.179 32.179 31.645 0.534 RESID 50 (V): H 8.095 8.095 8.201 -0.106 RESID 51 (K): N 120.602 120.602 117.626 2.976 RESID 51 (K): HA 4.195 4.195 4.045 0.150 RESID 51 (K): C 178.530 178.530 178.565 -0.035 RESID 51 (K): CA 59.348 59.348 58.971 0.376 RESID 51 (K): CB 32.265 32.265 32.011 0.254 RESID 51 (K): H 8.268 8.268 8.137 0.131 RESID 52 (K): N 117.547 117.547 120.622 -3.075 RESID 52 (K): HA 4.162 4.162 4.123 0.039 RESID 52 (K): C 179.132 179.132 179.302 -0.170 RESID 52 (K): CA 58.811 58.811 58.715 0.096 RESID 52 (K): CB 32.054 32.054 31.930 0.124 RESID 52 (K): H 7.595 7.595 7.962 -0.367 RESID 53 (V): N 119.190 119.190 118.901 0.289 RESID 53 (V): HA 3.767 3.767 3.714 0.053 RESID 53 (V): C 177.933 177.933 177.755 0.178 RESID 53 (V): CA 66.065 66.065 65.706 0.359 RESID 53 (V): CB 31.248 31.248 30.711 0.537 RESID 53 (V): H 7.597 7.597 7.610 -0.013 RESID 54 (E): N 120.226 120.226 119.568 0.658 RESID 54 (E): HA 3.833 3.833 3.981 -0.148 RESID 54 (E): C 179.352 179.352 178.711 0.641 RESID 54 (E): CA 59.153 59.153 59.463 -0.310 RESID 54 (E): CB 29.224 29.224 29.497 -0.272 RESID 54 (E): H 8.609 8.609 7.630 0.979 RESID 55 (E): N 119.148 119.148 119.226 -0.078 RESID 55 (E): HA 4.084 4.084 4.144 -0.060 RESID 55 (E): C 179.084 179.084 178.749 0.335 RESID 55 (E): CA 59.295 59.295 58.601 0.694 RESID 55 (E): CB 29.361 29.361 29.503 -0.142 RESID 55 (E): H 7.713 7.713 7.831 -0.118 RESID 56 (E): N 120.301 120.301 118.844 1.457 RESID 56 (E): HA 4.079 4.079 4.109 -0.030 RESID 56 (E): C 179.773 179.773 179.089 0.684 RESID 56 (E): CA 59.528 59.528 59.200 0.328 RESID 56 (E): CB 30.162 30.162 29.691 0.471 RESID 56 (E): H 7.899 7.899 7.581 0.318 RESID 57 (V): N 121.536 121.536 118.738 2.798 RESID 57 (V): HA 3.540 3.540 3.834 -0.294 RESID 57 (V): C 176.984 176.984 177.465 -0.481 RESID 57 (V): CA 66.734 66.734 65.524 1.210 RESID 57 (V): CB 31.425 31.425 31.427 -0.002 RESID 57 (V): H 8.652 8.652 7.599 1.053 RESID 58 (K): N 120.219 120.219 120.280 -0.061 RESID 58 (K): HA 4.199 4.199 4.082 0.117 RESID 58 (K): C 178.972 178.972 178.406 0.566 RESID 58 (K): CA 59.357 59.357 59.571 -0.214 RESID 58 (K): CB 32.186 32.186 32.199 -0.013 RESID 58 (K): H 7.791 7.791 7.427 0.364 RESID 59 (K): N 118.252 118.252 119.922 -1.670 RESID 59 (K): HA 4.069 4.069 4.133 -0.064 RESID 59 (K): C 179.180 179.180 178.644 0.536 RESID 59 (K): CA 59.285 59.285 58.943 0.342 RESID 59 (K): CB 32.345 32.345 32.486 -0.141 RESID 59 (K): H 7.849 7.849 7.518 0.331 RESID 60 (L): N 121.243 121.243 119.785 1.458 RESID 60 (L): HA 4.242 4.242 4.139 0.103 RESID 60 (L): C 178.413 178.413 178.218 0.195 RESID 60 (L): CA 57.798 57.798 57.242 0.556 RESID 60 (L): CB 41.150 41.150 42.208 -1.058 RESID 60 (L): H 7.825 7.825 7.566 0.259 RESID 61 (E): N 118.844 118.844 120.038 -1.194 RESID 61 (E): HA 3.800 3.800 3.933 -0.133 RESID 61 (E): C 179.078 179.078 178.551 0.527 RESID 61 (E): CA 60.104 60.104 59.955 0.149 RESID 61 (E): CB 29.864 29.864 29.678 0.186 RESID 61 (E): H 8.582 8.582 7.724 0.858 RESID 62 (E): N 117.659 117.659 118.627 -0.968 RESID 62 (E): HA 3.990 3.990 4.044 -0.054 RESID 62 (E): C 178.847 178.847 178.967 -0.120 RESID 62 (E): CA 59.067 59.067 58.949 0.118 RESID 62 (E): CB 29.440 29.440 29.653 -0.213 RESID 62 (E): H 8.032 8.032 7.617 0.415 RESID 63 (E): N 119.290 119.290 119.343 -0.053 RESID 63 (E): HA 4.012 4.012 4.092 -0.080 RESID 63 (E): C 179.784 179.784 179.356 0.428 RESID 63 (E): CA 59.300 59.300 58.992 0.307 RESID 63 (E): CB 29.728 29.728 29.433 0.295 RESID 63 (E): H 7.958 7.958 7.447 0.511 RESID 64 (I): N 118.453 118.453 119.487 -1.034 RESID 64 (I): HA 3.711 3.711 3.769 -0.058 RESID 64 (I): C 177.655 177.655 177.845 -0.190 RESID 64 (I): CA 64.256 64.256 64.216 0.040 RESID 64 (I): CB 38.002 38.002 37.480 0.522 RESID 64 (I): H 8.160 8.160 7.572 0.588 RESID 65 (K): N 118.871 118.871 119.351 -0.480 RESID 65 (K): HA 4.111 4.111 4.087 0.024 RESID 65 (K): C 177.076 177.076 177.722 -0.646 RESID 65 (K): CA 58.421 58.421 58.535 -0.113 RESID 65 (K): CB 32.639 32.639 32.203 0.437 RESID 65 (K): H 7.664 7.664 7.722 -0.058 RESID 66 (K): N 116.944 116.944 116.762 0.182 RESID 66 (K): HA 4.320 4.320 4.364 -0.044 RESID 66 (K): C 175.897 175.897 177.071 -1.174 RESID 66 (K): CA 56.352 56.352 56.248 0.104 RESID 66 (K): CB 33.024 33.024 34.094 -1.070 RESID 66 (K): H 7.246 7.246 7.536 -0.290 N HA C CA CB H RESID 4 (V): -3.096 -0.052 0.425 0.645 -0.395 -0.232 RESID 5 (K): 3.534 0.141 -0.005 -0.631 -0.457 -0.630 RESID 6 (A): -0.963 -0.045 1.788 0.646 -0.536 0.410 RESID 7 (L): -0.664 0.181 -0.266 0.201 -0.097 0.138 RESID 8 (E): 2.253 -0.147 0.982 0.298 0.246 0.533 RESID 9 (E): 0.041 -0.111 0.973 0.638 0.210 0.249 RESID 10 (K): 1.103 0.062 0.664 0.170 -0.607 0.657 RESID 11 (V): 1.948 0.153 -0.197 -0.239 -0.556 0.966 RESID 12 (K): 3.513 0.159 0.549 -0.105 0.240 0.377 RESID 13 (A): -0.149 -0.091 1.756 0.697 -0.593 0.016 RESID 14 (L): 0.279 0.077 -0.332 0.485 -0.518 0.548 RESID 15 (E): 1.685 -0.313 -0.480 -0.037 -0.704 0.875 RESID 16 (E): -2.546 -0.040 -0.032 -0.020 -0.199 -0.451 RESID 17 (K): -0.668 -0.030 0.025 -0.131 -0.034 0.308 RESID 18 (V): -0.998 0.030 0.196 0.052 0.053 1.379 RESID 19 (K): 0.324 0.106 0.219 0.453 0.446 -0.275 RESID 20 (A): 0.131 0.022 0.027 -0.119 0.048 -0.147 RESID 21 (L): -0.476 0.179 0.003 -0.855 0.368 -0.421 RESID 22 (G): 2.901 ----- 1.051 0.901 ----- 0.193 RESID 23 (G): 0.811 ----- 0.519 -0.036 ----- 0.159 RESID 24 (G): -0.145 ----- 0.979 -1.280 ----- 0.435 RESID 25 (G): -0.966 ----- 0.262 2.162 ----- 0.084 RESID 26 (R): 0.897 0.175 -0.632 -0.488 0.149 0.264 RESID 27 (I): -0.785 -0.032 -0.666 -1.790 -0.893 -0.544 RESID 28 (E): 1.677 0.042 0.637 -0.239 0.661 -0.642 RESID 29 (E): -2.117 -0.065 0.104 -0.052 0.234 0.487 RESID 30 (L): 2.437 0.045 -0.335 0.539 0.113 0.005 RESID 31 (K): 0.648 -0.498 0.592 1.029 -0.259 1.229 RESID 32 (K): -0.373 ----- 0.103 -0.526 -0.308 0.146 RESID 33 (K): 0.960 -0.015 0.400 -0.290 -0.533 0.205 RESID 34 (C): 0.621 -0.138 -1.253 -2.086 9.958 0.808 RESID 35 (E): 0.793 -0.046 1.074 0.840 1.081 0.713 RESID 36 (E): 0.255 0.028 0.523 0.215 -0.041 0.418 RESID 37 (L): 1.364 -0.115 -0.012 0.365 -0.191 0.585 RESID 38 (K): 1.269 -0.064 -0.291 1.017 0.719 1.082 RESID 39 (K): 0.186 0.135 -0.052 -0.097 0.271 -0.192 RESID 40 (K): -0.449 -0.101 0.986 0.591 0.211 0.586 RESID 41 (I): -0.509 -0.133 0.392 0.811 0.221 0.273 RESID 42 (E): 1.417 0.059 0.805 -0.422 -0.400 0.054 RESID 43 (E): 0.649 0.108 -0.021 -0.180 0.227 0.091 RESID 44 (L): -0.163 0.130 1.215 1.036 -0.116 0.220 RESID 45 (G): 0.754 ----- 0.518 0.998 ----- -0.376 RESID 46 (G): 1.094 ----- 0.127 -0.469 ----- -0.662 RESID 47 (G): 0.903 ----- -0.362 0.495 ----- 0.349 RESID 48 (G): -4.055 ----- -0.497 -0.453 ----- -0.447 RESID 49 (E): -0.611 -0.072 -1.792 0.062 -0.736 0.217 RESID 50 (V): 1.632 0.180 -0.066 -0.436 0.534 -0.106 RESID 51 (K): 2.976 0.150 -0.035 0.376 0.254 0.131 RESID 52 (K): -3.075 0.039 -0.170 0.096 0.124 -0.367 RESID 53 (V): 0.289 0.053 0.178 0.359 0.537 -0.013 RESID 54 (E): 0.658 -0.148 0.641 -0.310 -0.272 0.979 RESID 55 (E): -0.078 -0.060 0.335 0.694 -0.142 -0.118 RESID 56 (E): 1.457 -0.030 0.684 0.328 0.471 0.318 RESID 57 (V): 2.798 -0.294 -0.481 1.210 -0.002 1.053 RESID 58 (K): -0.061 0.117 0.566 -0.214 -0.013 0.364 RESID 59 (K): -1.670 -0.064 0.536 0.342 -0.141 0.331 RESID 60 (L): 1.458 0.103 0.195 0.556 -1.058 0.259 RESID 61 (E): -1.194 -0.133 0.527 0.149 0.186 0.858 RESID 62 (E): -0.968 -0.054 -0.120 0.118 -0.213 0.415 RESID 63 (E): -0.053 -0.080 0.428 0.307 0.295 0.511 RESID 64 (I): -1.034 -0.058 -0.190 0.040 0.522 0.588 RESID 65 (K): -0.480 0.024 -0.646 -0.113 0.437 -0.058 RESID 66 (K): 0.182 -0.044 -1.174 0.104 -1.070 -0.290 DATA CS_STAT_INFO N RMS: 1.544 ppm Count: 63 Average Difference: -0.279 +/- 1.531 ppm DATA CS_STAT_INFO HA RMS: 0.172 ppm Count: 71 Average Difference: -0.001 +/- 0.174 ppm DATA CS_STAT_INFO C RMS: 0.687 ppm Count: 64 Average Difference: -0.207 +/- 0.661 ppm DATA CS_STAT_INFO CA RMS: 0.699 ppm Count: 64 Average Difference: -0.153 +/- 0.687 ppm DATA CS_STAT_INFO CB RMS: 1.405 ppm Count: 56 Average Difference: -0.140 +/- 1.410 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 64 Average Difference: -0.225 +/- 0.479 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.246 4.246 4.338 -0.092 RESID 3 (R): C 178.379 178.379 176.409 1.970 RESID 3 (R): CA 58.367 58.367 57.007 1.360 RESID 3 (R): CB 30.691 30.691 30.577 0.114 RESID 3 (R): H 7.905 7.905 7.989 -0.084 RESID 4 (V): N 118.966 118.966 121.688 -2.722 RESID 4 (V): HA 3.803 3.803 3.813 -0.010 RESID 4 (V): C 176.968 176.968 177.575 -0.607 RESID 4 (V): CA 65.441 65.441 65.587 -0.146 RESID 4 (V): CB 31.710 31.710 31.674 0.036 RESID 4 (V): H 8.070 8.070 8.356 -0.286 RESID 5 (K): N 122.058 122.058 119.694 2.364 RESID 5 (K): HA 4.154 4.154 4.062 0.092 RESID 5 (K): C 178.553 178.553 178.521 0.032 RESID 5 (K): CA 58.712 58.712 59.287 -0.575 RESID 5 (K): CB 31.788 31.788 32.295 -0.507 RESID 5 (K): H 7.798 7.798 8.437 -0.639 RESID 6 (A): N 119.955 119.955 121.024 -1.069 RESID 6 (A): HA 4.198 4.198 4.379 -0.181 RESID 6 (A): C 180.974 180.974 179.339 1.635 RESID 6 (A): CA 54.850 54.850 54.178 0.672 RESID 6 (A): CB 17.995 17.995 18.458 -0.463 RESID 6 (A): H 7.928 7.928 7.261 0.667 RESID 7 (L): N 119.211 119.211 119.591 -0.380 RESID 7 (L): HA 4.124 4.124 3.979 0.145 RESID 7 (L): C 178.353 178.353 178.675 -0.322 RESID 7 (L): CA 57.658 57.658 57.466 0.192 RESID 7 (L): CB 41.971 41.971 42.069 -0.098 RESID 7 (L): H 7.594 7.594 7.338 0.256 RESID 8 (E): N 120.258 120.258 117.641 2.617 RESID 8 (E): HA 3.846 3.846 3.988 -0.142 RESID 8 (E): C 179.546 179.546 178.839 0.707 RESID 8 (E): CA 60.006 60.006 59.529 0.477 RESID 8 (E): CB 29.683 29.683 29.474 0.209 RESID 8 (E): H 8.382 8.382 7.798 0.584 RESID 9 (E): N 118.584 118.584 118.519 0.065 RESID 9 (E): HA 4.039 4.039 4.141 -0.102 RESID 9 (E): C 179.635 179.635 178.612 1.023 RESID 9 (E): CA 59.235 59.235 58.460 0.775 RESID 9 (E): CB 29.358 29.358 29.232 0.126 RESID 9 (E): H 7.908 7.908 7.824 0.084 RESID 10 (K): N 120.956 120.956 120.385 0.571 RESID 10 (K): HA 4.190 4.190 4.116 0.074 RESID 10 (K): C 179.395 179.395 179.030 0.365 RESID 10 (K): CA 59.231 59.231 59.242 -0.011 RESID 10 (K): CB 32.211 32.211 32.614 -0.403 RESID 10 (K): H 8.009 8.009 7.370 0.639 RESID 11 (V): N 119.577 119.577 117.920 1.657 RESID 11 (V): HA 3.844 3.844 3.731 0.113 RESID 11 (V): C 177.078 177.078 177.733 -0.655 RESID 11 (V): CA 66.407 66.407 64.860 1.547 RESID 11 (V): CB 31.252 31.252 30.921 0.331 RESID 11 (V): H 8.488 8.488 7.491 0.997 RESID 12 (K): N 122.864 122.864 119.411 3.453 RESID 12 (K): HA 4.189 4.189 3.992 0.197 RESID 12 (K): C 178.755 178.755 178.403 0.352 RESID 12 (K): CA 59.375 59.375 59.739 -0.364 RESID 12 (K): CB 31.991 31.991 32.194 -0.203 RESID 12 (K): H 7.944 7.944 7.627 0.317 RESID 13 (A): N 121.202 121.202 120.541 0.661 RESID 13 (A): HA 4.209 4.209 4.204 0.005 RESID 13 (A): C 181.060 181.060 179.108 1.952 RESID 13 (A): CA 54.710 54.710 54.078 0.632 RESID 13 (A): CB 17.861 17.861 18.517 -0.656 RESID 13 (A): H 7.563 7.563 7.431 0.132 RESID 14 (L): N 120.014 120.014 119.810 0.204 RESID 14 (L): HA 4.072 4.072 4.003 0.069 RESID 14 (L): C 177.862 177.862 178.127 -0.265 RESID 14 (L): CA 57.864 57.864 57.557 0.307 RESID 14 (L): CB 41.539 41.539 42.134 -0.595 RESID 14 (L): H 8.087 8.087 7.503 0.584 RESID 15 (E): N 121.644 121.644 120.031 1.613 RESID 15 (E): HA 3.692 3.692 3.992 -0.300 RESID 15 (E): C 177.819 177.819 178.287 -0.468 RESID 15 (E): CA 59.239 59.239 59.370 -0.131 RESID 15 (E): CB 28.865 28.865 29.528 -0.663 RESID 15 (E): H 8.542 8.542 7.685 0.857 RESID 16 (E): N 116.016 116.016 118.561 -2.545 RESID 16 (E): HA 3.955 3.955 4.012 -0.057 RESID 16 (E): C 179.159 179.159 178.942 0.217 RESID 16 (E): CA 59.324 59.324 59.160 0.165 RESID 16 (E): CB 29.060 29.060 29.138 -0.078 RESID 16 (E): H 7.492 7.492 7.887 -0.395 RESID 17 (K): N 118.546 118.546 118.884 -0.338 RESID 17 (K): HA 4.117 4.117 4.173 -0.056 RESID 17 (K): C 178.976 178.976 179.030 -0.054 RESID 17 (K): CA 58.837 58.837 58.634 0.203 RESID 17 (K): CB 32.538 32.538 32.799 -0.261 RESID 17 (K): H 7.720 7.720 7.452 0.268 RESID 18 (V): N 118.376 118.376 119.590 -1.214 RESID 18 (V): HA 3.711 3.711 3.676 0.035 RESID 18 (V): C 178.765 178.765 178.644 0.121 RESID 18 (V): CA 66.237 66.237 66.322 -0.085 RESID 18 (V): CB 31.682 31.682 31.759 -0.077 RESID 18 (V): H 8.754 8.754 7.455 1.299 RESID 19 (K): N 118.817 118.817 118.513 0.304 RESID 19 (K): HA 4.078 4.078 4.001 0.077 RESID 19 (K): C 178.049 178.049 177.535 0.514 RESID 19 (K): CA 59.731 59.731 58.950 0.781 RESID 19 (K): CB 32.523 32.523 32.184 0.340 RESID 19 (K): H 8.299 8.299 8.455 -0.156 RESID 20 (A): N 119.656 119.656 118.912 0.744 RESID 20 (A): HA 4.347 4.347 4.360 -0.013 RESID 20 (A): C 178.532 178.532 177.960 0.572 RESID 20 (A): CA 52.853 52.853 52.072 0.781 RESID 20 (A): CB 18.832 18.832 19.573 -0.741 RESID 20 (A): H 7.425 7.425 7.396 0.029 RESID 21 (L): N 118.594 118.594 120.979 -2.385 RESID 21 (L): HA 4.297 4.297 4.409 -0.112 RESID 21 (L): C 177.784 177.784 177.836 -0.052 RESID 21 (L): CA 55.750 55.750 55.296 0.454 RESID 21 (L): CB 42.898 42.898 42.509 0.389 RESID 21 (L): H 7.508 7.508 7.603 -0.095 RESID 22 (G): N 106.650 106.650 111.716 -5.066 RESID 22 (G): C 173.605 173.605 174.043 -0.438 RESID 22 (G): CA 45.330 45.330 45.914 -0.584 RESID 22 (G): H 7.814 7.814 8.536 -0.722 RESID 23 (G): N 108.011 108.011 107.031 0.980 RESID 23 (G): C 174.061 174.061 172.819 1.242 RESID 23 (G): CA 44.772 44.772 44.822 -0.050 RESID 23 (G): H 8.139 8.139 7.748 0.391 RESID 24 (G): N 107.826 107.826 108.014 -0.188 RESID 24 (G): C 175.046 175.046 173.622 1.424 RESID 24 (G): CA 44.422 44.422 45.298 -0.876 RESID 24 (G): H 8.497 8.497 7.754 0.743 RESID 25 (G): N 108.830 108.830 106.523 2.307 RESID 25 (G): C 176.272 176.272 175.933 0.339 RESID 25 (G): CA 47.101 47.101 45.203 1.898 RESID 25 (G): H 8.616 8.616 8.528 0.088 RESID 26 (R): N 123.109 123.109 121.819 1.290 RESID 26 (R): HA 4.283 4.283 4.091 0.192 RESID 26 (R): C 177.848 177.848 178.414 -0.566 RESID 26 (R): CA 57.663 57.663 58.028 -0.365 RESID 26 (R): CB 29.811 29.811 29.514 0.297 RESID 26 (R): H 8.770 8.770 8.391 0.379 RESID 27 (I): N 118.104 118.104 116.774 1.330 RESID 27 (I): HA 3.787 3.787 3.736 0.051 RESID 27 (I): C 177.473 177.473 177.757 -0.284 RESID 27 (I): CA 63.036 63.036 64.741 -1.705 RESID 27 (I): CB 36.664 36.664 37.407 -0.743 RESID 27 (I): H 7.708 7.708 8.240 -0.532 RESID 28 (E): N 119.934 119.934 118.967 0.967 RESID 28 (E): HA 3.954 3.954 3.901 0.053 RESID 28 (E): C 179.514 179.514 178.563 0.951 RESID 28 (E): CA 59.450 59.450 59.961 -0.511 RESID 28 (E): CB 29.600 29.600 29.168 0.432 RESID 28 (E): H 7.872 7.872 7.661 0.211 RESID 29 (E): N 118.134 118.134 119.532 -1.398 RESID 29 (E): HA 4.028 4.028 4.086 -0.058 RESID 29 (E): C 179.182 179.182 179.040 0.142 RESID 29 (E): CA 59.173 59.173 59.083 0.090 RESID 29 (E): CB 29.503 29.503 29.328 0.175 RESID 29 (E): H 8.166 8.166 7.733 0.433 RESID 30 (L): N 120.242 120.242 117.488 2.754 RESID 30 (L): HA 4.028 4.028 4.108 -0.080 RESID 30 (L): C 178.796 178.796 178.686 0.110 RESID 30 (L): CA 57.654 57.654 57.378 0.276 RESID 30 (L): CB 41.629 41.629 41.865 -0.236 RESID 30 (L): H 7.695 7.695 7.494 0.201 RESID 31 (K): N 120.506 120.506 119.829 0.677 RESID 31 (K): HA 3.532 3.532 4.062 -0.530 RESID 31 (K): C 178.919 178.919 178.164 0.755 RESID 31 (K): CA 60.240 60.240 59.193 1.048 RESID 31 (K): CB 32.015 32.015 32.331 -0.316 RESID 31 (K): H 8.561 8.561 7.724 0.837 RESID 32 (K): N 118.566 118.566 119.030 -0.464 RESID 32 (K): C 179.392 179.392 178.797 0.595 RESID 32 (K): CA 59.356 59.356 59.822 -0.466 RESID 32 (K): CB 32.117 32.117 32.451 -0.334 RESID 32 (K): H 7.699 7.699 7.487 0.212 RESID 33 (K): N 118.964 118.964 118.529 0.435 RESID 33 (K): HA 4.117 4.117 4.067 0.050 RESID 33 (K): C 178.355 178.355 178.705 -0.350 RESID 33 (K): CA 58.633 58.633 59.255 -0.622 RESID 33 (K): CB 31.904 31.904 32.231 -0.327 RESID 33 (K): H 7.752 7.752 7.557 0.195 RESID 34 (C): N 119.956 119.956 118.286 1.670 RESID 34 (C): HA 3.967 3.967 4.099 -0.132 RESID 34 (C): C 175.521 175.521 176.918 -1.397 RESID 34 (C): CA 60.987 60.987 62.920 -1.933 RESID 34 (C): CB 36.600 36.600 26.660 9.940 RESID 34 (C): H 8.393 8.393 7.496 0.897 RESID 35 (E): N 120.327 120.327 119.763 0.564 RESID 35 (E): HA 3.891 3.891 3.905 -0.014 RESID 35 (E): C 179.684 179.684 178.728 0.956 RESID 35 (E): CA 60.059 60.059 59.289 0.770 RESID 35 (E): CB 29.718 29.718 28.576 1.142 RESID 35 (E): H 8.558 8.558 7.764 0.794 RESID 36 (E): N 120.190 120.190 119.933 0.257 RESID 36 (E): HA 4.051 4.051 4.002 0.049 RESID 36 (E): C 179.408 179.408 178.973 0.435 RESID 36 (E): CA 59.148 59.148 59.053 0.095 RESID 36 (E): CB 29.766 29.766 29.753 0.013 RESID 36 (E): H 8.038 8.038 7.604 0.434 RESID 37 (L): N 121.102 121.102 119.597 1.505 RESID 37 (L): HA 4.079 4.079 4.199 -0.120 RESID 37 (L): C 178.279 178.279 178.334 -0.055 RESID 37 (L): CA 57.803 57.803 57.422 0.381 RESID 37 (L): CB 41.502 41.502 41.730 -0.228 RESID 37 (L): H 8.065 8.065 7.471 0.594 RESID 38 (K): N 119.980 119.980 119.195 0.785 RESID 38 (K): HA 3.851 3.851 3.898 -0.047 RESID 38 (K): C 178.919 178.919 179.163 -0.244 RESID 38 (K): CA 60.794 60.794 59.681 1.113 RESID 38 (K): CB 32.863 32.863 32.124 0.739 RESID 38 (K): H 8.741 8.741 7.814 0.927 RESID 39 (K): N 118.307 118.307 117.427 0.880 RESID 39 (K): HA 4.125 4.125 3.898 0.227 RESID 39 (K): C 178.622 178.622 178.412 0.210 RESID 39 (K): CA 58.993 58.993 59.560 -0.567 RESID 39 (K): CB 32.097 32.097 31.596 0.501 RESID 39 (K): H 7.584 7.584 7.739 -0.155 RESID 40 (K): N 118.826 118.826 119.374 -0.548 RESID 40 (K): HA 4.069 4.069 4.154 -0.085 RESID 40 (K): C 179.802 179.802 178.837 0.965 RESID 40 (K): CA 59.322 59.322 58.838 0.484 RESID 40 (K): CB 32.505 32.505 32.324 0.181 RESID 40 (K): H 7.945 7.945 7.366 0.579 RESID 41 (I): N 118.958 118.958 118.733 0.225 RESID 41 (I): HA 3.659 3.659 3.800 -0.141 RESID 41 (I): C 178.146 178.146 176.849 1.297 RESID 41 (I): CA 65.037 65.037 64.091 0.946 RESID 41 (I): CB 37.950 37.950 37.786 0.164 RESID 41 (I): H 8.369 8.369 8.086 0.283 RESID 42 (E): N 120.331 120.331 116.218 4.113 RESID 42 (E): HA 4.094 4.094 4.114 -0.020 RESID 42 (E): C 178.697 178.697 177.694 1.003 RESID 42 (E): CA 58.927 58.927 58.434 0.493 RESID 42 (E): CB 29.399 29.399 30.004 -0.605 RESID 42 (E): H 7.805 7.805 7.656 0.149 RESID 43 (E): N 117.120 117.120 116.810 0.310 RESID 43 (E): HA 4.291 4.291 4.218 0.073 RESID 43 (E): C 177.551 177.551 177.562 -0.011 RESID 43 (E): CA 56.800 56.800 57.038 -0.238 RESID 43 (E): CB 29.931 29.931 29.786 0.145 RESID 43 (E): H 7.701 7.701 7.541 0.160 RESID 44 (L): N 120.940 120.940 121.208 -0.268 RESID 44 (L): HA 4.251 4.251 4.182 0.069 RESID 44 (L): C 178.596 178.596 176.921 1.675 RESID 44 (L): CA 56.448 56.448 55.562 0.886 RESID 44 (L): CB 42.519 42.519 42.606 -0.087 RESID 44 (L): H 7.581 7.581 7.356 0.225 RESID 45 (G): N 108.689 108.689 108.422 0.267 RESID 45 (G): C 174.853 174.853 174.354 0.499 RESID 45 (G): CA 46.233 46.233 44.812 1.421 RESID 45 (G): H 8.232 8.232 8.472 -0.240 RESID 46 (G): N 108.029 108.029 110.035 -2.006 RESID 46 (G): C 174.351 174.351 174.269 0.082 RESID 46 (G): CA 45.105 45.105 45.063 0.042 RESID 46 (G): H 8.176 8.176 8.142 0.034 RESID 47 (G): N 108.183 108.183 107.147 1.036 RESID 47 (G): C 174.671 174.671 174.532 0.139 RESID 47 (G): CA 45.254 45.254 44.435 0.819 RESID 47 (G): H 8.290 8.290 8.282 0.008 RESID 48 (G): N 108.616 108.616 109.101 -0.485 RESID 48 (G): C 174.321 174.321 175.167 -0.846 RESID 48 (G): CA 45.192 45.192 45.809 -0.617 RESID 48 (G): H 8.027 8.027 8.389 -0.362 RESID 49 (E): N 121.057 121.057 121.417 -0.360 RESID 49 (E): HA 4.425 4.425 4.480 -0.055 RESID 49 (E): C 177.072 177.072 178.779 -1.707 RESID 49 (E): CA 56.330 56.330 56.427 -0.097 RESID 49 (E): CB 29.602 29.602 30.267 -0.665 RESID 49 (E): H 8.486 8.486 8.178 0.308 RESID 50 (V): N 122.122 122.122 121.159 0.963 RESID 50 (V): HA 3.792 3.792 3.669 0.123 RESID 50 (V): C 176.774 176.774 176.939 -0.165 RESID 50 (V): CA 64.864 64.864 65.373 -0.509 RESID 50 (V): CB 32.179 32.179 31.696 0.483 RESID 50 (V): H 8.095 8.095 8.138 -0.043 RESID 51 (K): N 120.602 120.602 118.701 1.901 RESID 51 (K): HA 4.195 4.195 4.043 0.152 RESID 51 (K): C 178.530 178.530 178.401 0.129 RESID 51 (K): CA 59.348 59.348 59.177 0.171 RESID 51 (K): CB 32.265 32.265 32.046 0.219 RESID 51 (K): H 8.268 8.268 8.291 -0.023 RESID 52 (K): N 117.547 117.547 120.049 -2.502 RESID 52 (K): HA 4.162 4.162 4.058 0.104 RESID 52 (K): C 179.132 179.132 179.124 0.008 RESID 52 (K): CA 58.811 58.811 59.364 -0.553 RESID 52 (K): CB 32.054 32.054 32.249 -0.195 RESID 52 (K): H 7.595 7.595 7.742 -0.147 RESID 53 (V): N 119.190 119.190 118.931 0.259 RESID 53 (V): HA 3.767 3.767 3.909 -0.142 RESID 53 (V): C 177.933 177.933 178.179 -0.246 RESID 53 (V): CA 66.065 66.065 65.454 0.611 RESID 53 (V): CB 31.248 31.248 30.942 0.306 RESID 53 (V): H 7.597 7.597 7.627 -0.030 RESID 54 (E): N 120.226 120.226 119.679 0.547 RESID 54 (E): HA 3.833 3.833 3.970 -0.137 RESID 54 (E): C 179.352 179.352 178.552 0.800 RESID 54 (E): CA 59.153 59.153 59.434 -0.281 RESID 54 (E): CB 29.224 29.224 29.477 -0.253 RESID 54 (E): H 8.609 8.609 7.671 0.938 RESID 55 (E): N 119.148 119.148 119.294 -0.146 RESID 55 (E): HA 4.084 4.084 4.091 -0.007 RESID 55 (E): C 179.084 179.084 178.948 0.136 RESID 55 (E): CA 59.295 59.295 59.046 0.249 RESID 55 (E): CB 29.361 29.361 29.607 -0.246 RESID 55 (E): H 7.713 7.713 7.950 -0.237 RESID 56 (E): N 120.301 120.301 118.944 1.357 RESID 56 (E): HA 4.079 4.079 4.112 -0.033 RESID 56 (E): C 179.773 179.773 179.260 0.513 RESID 56 (E): CA 59.528 59.528 59.277 0.251 RESID 56 (E): CB 30.162 30.162 29.617 0.544 RESID 56 (E): H 7.899 7.899 7.594 0.305 RESID 57 (V): N 121.536 121.536 119.455 2.081 RESID 57 (V): HA 3.540 3.540 3.811 -0.271 RESID 57 (V): C 176.984 176.984 177.296 -0.312 RESID 57 (V): CA 66.734 66.734 65.874 0.860 RESID 57 (V): CB 31.425 31.425 31.417 0.008 RESID 57 (V): H 8.652 8.652 7.498 1.154 RESID 58 (K): N 120.219 120.219 120.081 0.138 RESID 58 (K): HA 4.199 4.199 4.074 0.125 RESID 58 (K): C 178.972 178.972 178.381 0.591 RESID 58 (K): CA 59.357 59.357 59.598 -0.241 RESID 58 (K): CB 32.186 32.186 32.136 0.050 RESID 58 (K): H 7.791 7.791 7.479 0.312 RESID 59 (K): N 118.252 118.252 119.828 -1.576 RESID 59 (K): HA 4.069 4.069 4.143 -0.074 RESID 59 (K): C 179.180 179.180 178.718 0.462 RESID 59 (K): CA 59.285 59.285 58.937 0.348 RESID 59 (K): CB 32.345 32.345 32.513 -0.168 RESID 59 (K): H 7.849 7.849 7.517 0.332 RESID 60 (L): N 121.243 121.243 119.727 1.516 RESID 60 (L): HA 4.242 4.242 4.149 0.093 RESID 60 (L): C 178.413 178.413 178.143 0.270 RESID 60 (L): CA 57.798 57.798 57.201 0.597 RESID 60 (L): CB 41.150 41.150 42.185 -1.035 RESID 60 (L): H 7.825 7.825 7.560 0.265 RESID 61 (E): N 118.844 118.844 120.111 -1.267 RESID 61 (E): HA 3.800 3.800 3.931 -0.131 RESID 61 (E): C 179.078 179.078 178.580 0.498 RESID 61 (E): CA 60.104 60.104 60.012 0.092 RESID 61 (E): CB 29.864 29.864 29.639 0.225 RESID 61 (E): H 8.582 8.582 7.718 0.864 RESID 62 (E): N 117.659 117.659 118.506 -0.847 RESID 62 (E): HA 3.990 3.990 4.104 -0.114 RESID 62 (E): C 178.847 178.847 179.638 -0.791 RESID 62 (E): CA 59.067 59.067 58.944 0.123 RESID 62 (E): CB 29.440 29.440 29.602 -0.163 RESID 62 (E): H 8.032 8.032 7.677 0.355 RESID 63 (E): N 119.290 119.290 120.374 -1.084 RESID 63 (E): HA 4.012 4.012 4.070 -0.058 RESID 63 (E): C 179.784 179.784 178.873 0.911 RESID 63 (E): CA 59.300 59.300 59.544 -0.243 RESID 63 (E): CB 29.728 29.728 29.672 0.056 RESID 63 (E): H 7.958 7.958 7.555 0.403 RESID 64 (I): N 118.453 118.453 118.380 0.073 RESID 64 (I): HA 3.711 3.711 3.802 -0.091 RESID 64 (I): C 177.655 177.655 177.342 0.313 RESID 64 (I): CA 64.256 64.256 63.811 0.445 RESID 64 (I): CB 38.002 38.002 37.706 0.296 RESID 64 (I): H 8.160 8.160 7.474 0.686 RESID 65 (K): N 118.871 118.871 118.037 0.834 RESID 65 (K): HA 4.111 4.111 4.153 -0.042 RESID 65 (K): C 177.076 177.076 177.504 -0.428 RESID 65 (K): CA 58.421 58.421 58.255 0.166 RESID 65 (K): CB 32.639 32.639 32.268 0.371 RESID 65 (K): H 7.664 7.664 7.621 0.043 RESID 66 (K): N 116.944 116.944 118.654 -1.710 RESID 66 (K): HA 4.320 4.320 4.095 0.225 RESID 66 (K): C 175.897 175.897 177.769 -1.872 RESID 66 (K): CA 56.352 56.352 58.100 -1.748 RESID 66 (K): CB 33.024 33.024 32.706 0.318 RESID 66 (K): H 7.246 7.246 7.519 -0.273 N HA C CA CB H RESID 4 (V): -2.722 -0.010 -0.607 -0.146 0.036 -0.286 RESID 5 (K): 2.364 0.092 0.032 -0.575 -0.507 -0.639 RESID 6 (A): -1.069 -0.181 1.635 0.672 -0.463 0.667 RESID 7 (L): -0.380 0.145 -0.322 0.192 -0.098 0.256 RESID 8 (E): 2.617 -0.142 0.707 0.477 0.209 0.584 RESID 9 (E): 0.065 -0.102 1.023 0.775 0.126 0.084 RESID 10 (K): 0.571 0.074 0.365 -0.011 -0.403 0.639 RESID 11 (V): 1.657 0.113 -0.655 1.547 0.331 0.997 RESID 12 (K): 3.453 0.197 0.352 -0.364 -0.203 0.317 RESID 13 (A): 0.661 0.005 1.952 0.632 -0.656 0.132 RESID 14 (L): 0.204 0.069 -0.265 0.307 -0.595 0.584 RESID 15 (E): 1.613 -0.300 -0.468 -0.131 -0.663 0.857 RESID 16 (E): -2.545 -0.057 0.217 0.165 -0.078 -0.395 RESID 17 (K): -0.338 -0.056 -0.054 0.203 -0.261 0.268 RESID 18 (V): -1.214 0.035 0.121 -0.085 -0.077 1.299 RESID 19 (K): 0.304 0.077 0.514 0.781 0.340 -0.156 RESID 20 (A): 0.744 -0.013 0.572 0.781 -0.741 0.029 RESID 21 (L): -2.385 -0.112 -0.052 0.454 0.389 -0.095 RESID 22 (G): -5.066 ----- -0.438 -0.584 ----- -0.722 RESID 23 (G): 0.980 ----- 1.242 -0.050 ----- 0.391 RESID 24 (G): -0.188 ----- 1.424 -0.876 ----- 0.743 RESID 25 (G): 2.307 ----- 0.339 1.898 ----- 0.088 RESID 26 (R): 1.290 0.192 -0.566 -0.365 0.297 0.379 RESID 27 (I): 1.330 0.051 -0.284 -1.705 -0.743 -0.532 RESID 28 (E): 0.967 0.053 0.951 -0.511 0.432 0.211 RESID 29 (E): -1.398 -0.058 0.142 0.090 0.175 0.433 RESID 30 (L): 2.754 -0.080 0.110 0.276 -0.236 0.201 RESID 31 (K): 0.677 -0.530 0.755 1.048 -0.316 0.837 RESID 32 (K): -0.464 ----- 0.595 -0.466 -0.334 0.212 RESID 33 (K): 0.435 0.050 -0.350 -0.622 -0.327 0.195 RESID 34 (C): 1.670 -0.132 -1.397 -1.933 9.940 0.897 RESID 35 (E): 0.564 -0.014 0.956 0.770 1.142 0.794 RESID 36 (E): 0.257 0.049 0.435 0.095 0.013 0.434 RESID 37 (L): 1.505 -0.120 -0.055 0.381 -0.228 0.594 RESID 38 (K): 0.785 -0.047 -0.244 1.113 0.739 0.927 RESID 39 (K): 0.880 0.227 0.210 -0.567 0.501 -0.155 RESID 40 (K): -0.548 -0.085 0.965 0.484 0.181 0.579 RESID 41 (I): 0.225 -0.141 1.297 0.946 0.164 0.283 RESID 42 (E): 4.113 -0.020 1.003 0.493 -0.605 0.149 RESID 43 (E): 0.310 0.073 -0.011 -0.238 0.145 0.160 RESID 44 (L): -0.268 0.069 1.675 0.886 -0.087 0.225 RESID 45 (G): 0.267 ----- 0.499 1.421 ----- -0.240 RESID 46 (G): -2.006 ----- 0.082 0.042 ----- 0.034 RESID 47 (G): 1.036 ----- 0.139 0.819 ----- 0.008 RESID 48 (G): -0.485 ----- -0.846 -0.617 ----- -0.362 RESID 49 (E): -0.360 -0.055 -1.707 -0.097 -0.665 0.308 RESID 50 (V): 0.963 0.123 -0.165 -0.509 0.483 -0.043 RESID 51 (K): 1.901 0.152 0.129 0.171 0.219 -0.023 RESID 52 (K): -2.502 0.104 0.008 -0.553 -0.195 -0.147 RESID 53 (V): 0.259 -0.142 -0.246 0.611 0.306 -0.030 RESID 54 (E): 0.547 -0.137 0.800 -0.281 -0.253 0.938 RESID 55 (E): -0.146 -0.007 0.136 0.249 -0.246 -0.237 RESID 56 (E): 1.357 -0.033 0.513 0.251 0.544 0.305 RESID 57 (V): 2.081 -0.271 -0.312 0.860 0.008 1.154 RESID 58 (K): 0.138 0.125 0.591 -0.241 0.050 0.312 RESID 59 (K): -1.576 -0.074 0.462 0.348 -0.168 0.332 RESID 60 (L): 1.516 0.093 0.270 0.597 -1.035 0.265 RESID 61 (E): -1.267 -0.131 0.498 0.092 0.225 0.864 RESID 62 (E): -0.847 -0.114 -0.791 0.123 -0.163 0.355 RESID 63 (E): -1.084 -0.058 0.911 -0.243 0.056 0.403 RESID 64 (I): 0.073 -0.091 0.313 0.445 0.296 0.686 RESID 65 (K): 0.834 -0.042 -0.428 0.166 0.371 0.043 RESID 66 (K): -1.710 0.225 -1.872 -1.748 0.318 -0.273 DATA CS_STAT_INFO N RMS: 1.591 ppm Count: 63 Average Difference: -0.249 +/- 1.584 ppm DATA CS_STAT_INFO HA RMS: 0.154 ppm Count: 71 Average Difference: -0.002 +/- 0.155 ppm DATA CS_STAT_INFO C RMS: 0.801 ppm Count: 64 Average Difference: -0.231 +/- 0.773 ppm DATA CS_STAT_INFO CA RMS: 0.740 ppm Count: 64 Average Difference: -0.148 +/- 0.730 ppm DATA CS_STAT_INFO CB RMS: 1.391 ppm Count: 56 Average Difference: -0.139 +/- 1.397 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 64 Average Difference: -0.266 +/- 0.436 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.246 4.246 4.319 -0.073 RESID 3 (R): C 178.379 178.379 176.955 1.424 RESID 3 (R): CA 58.367 58.367 57.200 1.167 RESID 3 (R): CB 30.691 30.691 30.645 0.046 RESID 3 (R): H 7.905 7.905 8.517 -0.612 RESID 4 (V): N 118.966 118.966 122.384 -3.418 RESID 4 (V): HA 3.803 3.803 3.783 0.020 RESID 4 (V): C 176.968 176.968 177.037 -0.069 RESID 4 (V): CA 65.441 65.441 65.221 0.220 RESID 4 (V): CB 31.710 31.710 31.393 0.317 RESID 4 (V): H 8.070 8.070 8.454 -0.384 RESID 5 (K): N 122.058 122.058 119.692 2.366 RESID 5 (K): HA 4.154 4.154 4.229 -0.075 RESID 5 (K): C 178.553 178.553 178.884 -0.331 RESID 5 (K): CA 58.712 58.712 59.602 -0.890 RESID 5 (K): CB 31.788 31.788 32.103 -0.315 RESID 5 (K): H 7.798 7.798 8.397 -0.599 RESID 6 (A): N 119.955 119.955 120.882 -0.927 RESID 6 (A): HA 4.198 4.198 4.191 0.007 RESID 6 (A): C 180.974 180.974 179.580 1.394 RESID 6 (A): CA 54.850 54.850 54.423 0.426 RESID 6 (A): CB 17.995 17.995 18.292 -0.297 RESID 6 (A): H 7.928 7.928 7.618 0.310 RESID 7 (L): N 119.211 119.211 118.031 1.180 RESID 7 (L): HA 4.124 4.124 4.046 0.078 RESID 7 (L): C 178.353 178.353 178.489 -0.136 RESID 7 (L): CA 57.658 57.658 57.173 0.485 RESID 7 (L): CB 41.971 41.971 42.094 -0.123 RESID 7 (L): H 7.594 7.594 7.851 -0.257 RESID 8 (E): N 120.258 120.258 118.232 2.026 RESID 8 (E): HA 3.846 3.846 4.037 -0.191 RESID 8 (E): C 179.546 179.546 178.735 0.811 RESID 8 (E): CA 60.006 60.006 59.456 0.550 RESID 8 (E): CB 29.683 29.683 29.598 0.085 RESID 8 (E): H 8.382 8.382 7.574 0.808 RESID 9 (E): N 118.584 118.584 119.021 -0.437 RESID 9 (E): HA 4.039 4.039 4.088 -0.049 RESID 9 (E): C 179.635 179.635 178.659 0.976 RESID 9 (E): CA 59.235 59.235 58.711 0.524 RESID 9 (E): CB 29.358 29.358 29.061 0.297 RESID 9 (E): H 7.908 7.908 7.848 0.060 RESID 10 (K): N 120.956 120.956 120.146 0.810 RESID 10 (K): HA 4.190 4.190 4.108 0.082 RESID 10 (K): C 179.395 179.395 178.977 0.418 RESID 10 (K): CA 59.231 59.231 59.330 -0.099 RESID 10 (K): CB 32.211 32.211 32.563 -0.352 RESID 10 (K): H 8.009 8.009 7.400 0.609 RESID 11 (V): N 119.577 119.577 118.378 1.199 RESID 11 (V): HA 3.844 3.844 3.612 0.232 RESID 11 (V): C 177.078 177.078 177.344 -0.266 RESID 11 (V): CA 66.407 66.407 66.237 0.170 RESID 11 (V): CB 31.252 31.252 31.369 -0.117 RESID 11 (V): H 8.488 8.488 7.438 1.050 RESID 12 (K): N 122.864 122.864 119.504 3.360 RESID 12 (K): HA 4.189 4.189 3.953 0.236 RESID 12 (K): C 178.755 178.755 178.330 0.425 RESID 12 (K): CA 59.375 59.375 59.852 -0.477 RESID 12 (K): CB 31.991 31.991 32.238 -0.247 RESID 12 (K): H 7.944 7.944 7.616 0.328 RESID 13 (A): N 121.202 121.202 120.738 0.464 RESID 13 (A): HA 4.209 4.209 4.250 -0.041 RESID 13 (A): C 181.060 181.060 179.550 1.510 RESID 13 (A): CA 54.710 54.710 54.222 0.488 RESID 13 (A): CB 17.861 17.861 18.347 -0.486 RESID 13 (A): H 7.563 7.563 7.414 0.149 RESID 14 (L): N 120.014 120.014 119.565 0.449 RESID 14 (L): HA 4.072 4.072 4.005 0.067 RESID 14 (L): C 177.862 177.862 178.297 -0.435 RESID 14 (L): CA 57.864 57.864 57.430 0.434 RESID 14 (L): CB 41.539 41.539 42.070 -0.531 RESID 14 (L): H 8.087 8.087 7.510 0.577 RESID 15 (E): N 121.644 121.644 120.139 1.505 RESID 15 (E): HA 3.692 3.692 4.025 -0.333 RESID 15 (E): C 177.819 177.819 178.333 -0.514 RESID 15 (E): CA 59.239 59.239 59.223 0.016 RESID 15 (E): CB 28.865 28.865 29.609 -0.744 RESID 15 (E): H 8.542 8.542 7.665 0.877 RESID 16 (E): N 116.016 116.016 118.778 -2.762 RESID 16 (E): HA 3.955 3.955 3.973 -0.018 RESID 16 (E): C 179.159 179.159 179.111 0.048 RESID 16 (E): CA 59.324 59.324 59.264 0.060 RESID 16 (E): CB 29.060 29.060 29.322 -0.262 RESID 16 (E): H 7.492 7.492 7.815 -0.323 RESID 17 (K): N 118.546 118.546 118.786 -0.240 RESID 17 (K): HA 4.117 4.117 4.135 -0.018 RESID 17 (K): C 178.976 178.976 178.582 0.394 RESID 17 (K): CA 58.837 58.837 58.934 -0.097 RESID 17 (K): CB 32.538 32.538 32.568 -0.030 RESID 17 (K): H 7.720 7.720 7.485 0.235 RESID 18 (V): N 118.376 118.376 119.251 -0.875 RESID 18 (V): HA 3.711 3.711 3.754 -0.043 RESID 18 (V): C 178.765 178.765 178.427 0.338 RESID 18 (V): CA 66.237 66.237 65.747 0.490 RESID 18 (V): CB 31.682 31.682 31.835 -0.153 RESID 18 (V): H 8.754 8.754 7.390 1.364 RESID 19 (K): N 118.817 118.817 118.459 0.358 RESID 19 (K): HA 4.078 4.078 4.015 0.063 RESID 19 (K): C 178.049 178.049 177.511 0.538 RESID 19 (K): CA 59.731 59.731 58.973 0.758 RESID 19 (K): CB 32.523 32.523 32.122 0.401 RESID 19 (K): H 8.299 8.299 8.463 -0.164 RESID 20 (A): N 119.656 119.656 118.920 0.736 RESID 20 (A): HA 4.347 4.347 4.354 -0.007 RESID 20 (A): C 178.532 178.532 177.762 0.770 RESID 20 (A): CA 52.853 52.853 52.517 0.336 RESID 20 (A): CB 18.832 18.832 19.880 -1.048 RESID 20 (A): H 7.425 7.425 7.587 -0.162 RESID 21 (L): N 118.594 118.594 117.599 0.995 RESID 21 (L): HA 4.297 4.297 4.679 -0.382 RESID 21 (L): C 177.784 177.784 175.513 2.271 RESID 21 (L): CA 55.750 55.750 54.628 1.122 RESID 21 (L): CB 42.898 42.898 44.074 -1.176 RESID 21 (L): H 7.508 7.508 7.498 0.010 RESID 22 (G): N 106.650 106.650 105.419 1.231 RESID 22 (G): C 173.605 173.605 173.581 0.024 RESID 22 (G): CA 45.330 45.330 44.870 0.460 RESID 22 (G): H 7.814 7.814 7.962 -0.148 RESID 23 (G): N 108.011 108.011 107.937 0.074 RESID 23 (G): C 174.061 174.061 174.671 -0.610 RESID 23 (G): CA 44.772 44.772 45.582 -0.810 RESID 23 (G): H 8.139 8.139 10.156 -2.017 RESID 24 (G): N 107.826 107.826 109.550 -1.724 RESID 24 (G): C 175.046 175.046 174.961 0.085 RESID 24 (G): CA 44.422 44.422 44.575 -0.153 RESID 24 (G): H 8.497 8.497 7.967 0.530 RESID 25 (G): N 108.830 108.830 106.651 2.179 RESID 25 (G): C 176.272 176.272 175.805 0.467 RESID 25 (G): CA 47.101 47.101 45.608 1.494 RESID 25 (G): H 8.616 8.616 8.436 0.180 RESID 26 (R): N 123.109 123.109 121.293 1.816 RESID 26 (R): HA 4.283 4.283 4.098 0.185 RESID 26 (R): C 177.848 177.848 178.422 -0.574 RESID 26 (R): CA 57.663 57.663 58.153 -0.490 RESID 26 (R): CB 29.811 29.811 29.930 -0.119 RESID 26 (R): H 8.770 8.770 8.523 0.247 RESID 27 (I): N 118.104 118.104 118.270 -0.166 RESID 27 (I): HA 3.787 3.787 3.775 0.012 RESID 27 (I): C 177.473 177.473 177.864 -0.391 RESID 27 (I): CA 63.036 63.036 64.276 -1.240 RESID 27 (I): CB 36.664 36.664 37.584 -0.919 RESID 27 (I): H 7.708 7.708 7.740 -0.032 RESID 28 (E): N 119.934 119.934 119.529 0.405 RESID 28 (E): HA 3.954 3.954 3.936 0.018 RESID 28 (E): C 179.514 179.514 178.699 0.815 RESID 28 (E): CA 59.450 59.450 59.835 -0.385 RESID 28 (E): CB 29.600 29.600 29.270 0.330 RESID 28 (E): H 7.872 7.872 7.738 0.134 RESID 29 (E): N 118.134 118.134 119.603 -1.469 RESID 29 (E): HA 4.028 4.028 4.110 -0.082 RESID 29 (E): C 179.182 179.182 179.333 -0.151 RESID 29 (E): CA 59.173 59.173 59.017 0.156 RESID 29 (E): CB 29.503 29.503 29.430 0.073 RESID 29 (E): H 8.166 8.166 7.616 0.550 RESID 30 (L): N 120.242 120.242 117.484 2.758 RESID 30 (L): HA 4.028 4.028 4.191 -0.163 RESID 30 (L): C 178.796 178.796 178.652 0.144 RESID 30 (L): CA 57.654 57.654 56.654 1.000 RESID 30 (L): CB 41.629 41.629 41.785 -0.156 RESID 30 (L): H 7.695 7.695 7.524 0.171 RESID 31 (K): N 120.506 120.506 120.637 -0.131 RESID 31 (K): HA 3.532 3.532 4.045 -0.513 RESID 31 (K): C 178.919 178.919 178.253 0.666 RESID 31 (K): CA 60.240 60.240 59.363 0.877 RESID 31 (K): CB 32.015 32.015 32.322 -0.307 RESID 31 (K): H 8.561 8.561 7.761 0.800 RESID 32 (K): N 118.566 118.566 118.282 0.284 RESID 32 (K): C 179.392 179.392 179.144 0.248 RESID 32 (K): CA 59.356 59.356 59.795 -0.439 RESID 32 (K): CB 32.117 32.117 32.419 -0.302 RESID 32 (K): H 7.699 7.699 7.605 0.094 RESID 33 (K): N 118.964 118.964 117.963 1.001 RESID 33 (K): HA 4.117 4.117 4.232 -0.115 RESID 33 (K): C 178.355 178.355 178.139 0.216 RESID 33 (K): CA 58.633 58.633 57.690 0.943 RESID 33 (K): CB 31.904 31.904 32.032 -0.128 RESID 33 (K): H 7.752 7.752 7.611 0.141 RESID 34 (C): N 119.956 119.956 119.255 0.701 RESID 34 (C): HA 3.967 3.967 4.124 -0.157 RESID 34 (C): C 175.521 175.521 176.634 -1.113 RESID 34 (C): CA 60.987 60.987 63.097 -2.111 RESID 34 (C): CB 36.600 36.600 26.739 9.861 RESID 34 (C): H 8.393 8.393 7.632 0.761 RESID 35 (E): N 120.327 120.327 119.534 0.793 RESID 35 (E): HA 3.891 3.891 3.934 -0.043 RESID 35 (E): C 179.684 179.684 178.417 1.267 RESID 35 (E): CA 60.059 60.059 59.367 0.692 RESID 35 (E): CB 29.718 29.718 28.818 0.900 RESID 35 (E): H 8.558 8.558 7.933 0.625 RESID 36 (E): N 120.190 120.190 119.977 0.213 RESID 36 (E): HA 4.051 4.051 4.010 0.041 RESID 36 (E): C 179.408 179.408 178.883 0.525 RESID 36 (E): CA 59.148 59.148 58.757 0.391 RESID 36 (E): CB 29.766 29.766 29.737 0.029 RESID 36 (E): H 8.038 8.038 7.631 0.407 RESID 37 (L): N 121.102 121.102 119.723 1.379 RESID 37 (L): HA 4.079 4.079 4.188 -0.109 RESID 37 (L): C 178.279 178.279 178.318 -0.039 RESID 37 (L): CA 57.803 57.803 57.514 0.290 RESID 37 (L): CB 41.502 41.502 41.733 -0.231 RESID 37 (L): H 8.065 8.065 7.451 0.614 RESID 38 (K): N 119.980 119.980 119.098 0.882 RESID 38 (K): HA 3.851 3.851 3.870 -0.019 RESID 38 (K): C 178.919 178.919 179.129 -0.210 RESID 38 (K): CA 60.794 60.794 59.861 0.933 RESID 38 (K): CB 32.863 32.863 32.178 0.685 RESID 38 (K): H 8.741 8.741 7.596 1.145 RESID 39 (K): N 118.307 118.307 117.384 0.923 RESID 39 (K): HA 4.125 4.125 4.123 0.002 RESID 39 (K): C 178.622 178.622 178.318 0.304 RESID 39 (K): CA 58.993 58.993 59.255 -0.262 RESID 39 (K): CB 32.097 32.097 31.967 0.130 RESID 39 (K): H 7.584 7.584 7.689 -0.105 RESID 40 (K): N 118.826 118.826 119.571 -0.745 RESID 40 (K): HA 4.069 4.069 4.447 -0.378 RESID 40 (K): C 179.802 179.802 178.499 1.303 RESID 40 (K): CA 59.322 59.322 58.571 0.751 RESID 40 (K): CB 32.505 32.505 32.255 0.250 RESID 40 (K): H 7.945 7.945 7.360 0.585 RESID 41 (I): N 118.958 118.958 118.271 0.687 RESID 41 (I): HA 3.659 3.659 3.776 -0.117 RESID 41 (I): C 178.146 178.146 176.945 1.201 RESID 41 (I): CA 65.037 65.037 64.014 1.023 RESID 41 (I): CB 37.950 37.950 37.851 0.099 RESID 41 (I): H 8.369 8.369 8.026 0.343 RESID 42 (E): N 120.331 120.331 117.309 3.022 RESID 42 (E): HA 4.094 4.094 4.019 0.075 RESID 42 (E): C 178.697 178.697 177.964 0.733 RESID 42 (E): CA 58.927 58.927 59.055 -0.128 RESID 42 (E): CB 29.399 29.399 30.059 -0.660 RESID 42 (E): H 7.805 7.805 7.640 0.165 RESID 43 (E): N 117.120 117.120 117.093 0.027 RESID 43 (E): HA 4.291 4.291 4.109 0.182 RESID 43 (E): C 177.551 177.551 177.607 -0.056 RESID 43 (E): CA 56.800 56.800 57.188 -0.388 RESID 43 (E): CB 29.931 29.931 29.775 0.156 RESID 43 (E): H 7.701 7.701 7.665 0.036 RESID 44 (L): N 120.940 120.940 119.795 1.145 RESID 44 (L): HA 4.251 4.251 4.069 0.182 RESID 44 (L): C 178.596 178.596 178.122 0.474 RESID 44 (L): CA 56.448 56.448 55.875 0.573 RESID 44 (L): CB 42.519 42.519 42.391 0.128 RESID 44 (L): H 7.581 7.581 7.361 0.220 RESID 45 (G): N 108.689 108.689 105.860 2.829 RESID 45 (G): C 174.853 174.853 173.346 1.507 RESID 45 (G): CA 46.233 46.233 45.488 0.745 RESID 45 (G): H 8.232 8.232 8.521 -0.289 RESID 46 (G): N 108.029 108.029 107.838 0.191 RESID 46 (G): C 174.351 174.351 173.929 0.422 RESID 46 (G): CA 45.105 45.105 44.998 0.107 RESID 46 (G): H 8.176 8.176 7.743 0.433 RESID 47 (G): N 108.183 108.183 108.487 -0.304 RESID 47 (G): C 174.671 174.671 175.286 -0.615 RESID 47 (G): CA 45.254 45.254 46.134 -0.880 RESID 47 (G): H 8.290 8.290 9.238 -0.948 RESID 48 (G): N 108.616 108.616 109.019 -0.403 RESID 48 (G): C 174.321 174.321 175.193 -0.872 RESID 48 (G): CA 45.192 45.192 45.366 -0.174 RESID 48 (G): H 8.027 8.027 7.972 0.055 RESID 49 (E): N 121.057 121.057 122.141 -1.084 RESID 49 (E): HA 4.425 4.425 4.308 0.117 RESID 49 (E): C 177.072 177.072 177.453 -0.381 RESID 49 (E): CA 56.330 56.330 57.784 -1.454 RESID 49 (E): CB 29.602 29.602 29.739 -0.137 RESID 49 (E): H 8.486 8.486 8.784 -0.298 RESID 50 (V): N 122.122 122.122 119.174 2.948 RESID 50 (V): HA 3.792 3.792 3.742 0.050 RESID 50 (V): C 176.774 176.774 177.593 -0.819 RESID 50 (V): CA 64.864 64.864 64.617 0.247 RESID 50 (V): CB 32.179 32.179 31.138 1.041 RESID 50 (V): H 8.095 8.095 7.924 0.171 RESID 51 (K): N 120.602 120.602 120.134 0.468 RESID 51 (K): HA 4.195 4.195 4.045 0.150 RESID 51 (K): C 178.530 178.530 178.218 0.312 RESID 51 (K): CA 59.348 59.348 59.854 -0.506 RESID 51 (K): CB 32.265 32.265 32.508 -0.243 RESID 51 (K): H 8.268 8.268 7.810 0.458 RESID 52 (K): N 117.547 117.547 118.676 -1.129 RESID 52 (K): HA 4.162 4.162 4.081 0.081 RESID 52 (K): C 179.132 179.132 179.309 -0.177 RESID 52 (K): CA 58.811 58.811 58.995 -0.183 RESID 52 (K): CB 32.054 32.054 31.552 0.502 RESID 52 (K): H 7.595 7.595 7.754 -0.159 RESID 53 (V): N 119.190 119.190 120.370 -1.180 RESID 53 (V): HA 3.767 3.767 3.661 0.106 RESID 53 (V): C 177.933 177.933 177.924 0.009 RESID 53 (V): CA 66.065 66.065 66.651 -0.586 RESID 53 (V): CB 31.248 31.248 31.267 -0.019 RESID 53 (V): H 7.597 7.597 7.676 -0.079 RESID 54 (E): N 120.226 120.226 118.494 1.732 RESID 54 (E): HA 3.833 3.833 4.013 -0.180 RESID 54 (E): C 179.352 179.352 178.783 0.569 RESID 54 (E): CA 59.153 59.153 59.275 -0.122 RESID 54 (E): CB 29.224 29.224 29.280 -0.056 RESID 54 (E): H 8.609 8.609 7.734 0.875 RESID 55 (E): N 119.148 119.148 119.278 -0.130 RESID 55 (E): HA 4.084 4.084 4.141 -0.057 RESID 55 (E): C 179.084 179.084 178.700 0.384 RESID 55 (E): CA 59.295 59.295 58.815 0.480 RESID 55 (E): CB 29.361 29.361 29.761 -0.400 RESID 55 (E): H 7.713 7.713 7.882 -0.169 RESID 56 (E): N 120.301 120.301 119.071 1.230 RESID 56 (E): HA 4.079 4.079 4.116 -0.037 RESID 56 (E): C 179.773 179.773 179.224 0.549 RESID 56 (E): CA 59.528 59.528 59.248 0.279 RESID 56 (E): CB 30.162 30.162 29.820 0.342 RESID 56 (E): H 7.899 7.899 7.551 0.348 RESID 57 (V): N 121.536 121.536 118.084 3.452 RESID 57 (V): HA 3.540 3.540 3.765 -0.225 RESID 57 (V): C 176.984 176.984 177.398 -0.414 RESID 57 (V): CA 66.734 66.734 65.529 1.205 RESID 57 (V): CB 31.425 31.425 31.646 -0.221 RESID 57 (V): H 8.652 8.652 7.553 1.099 RESID 58 (K): N 120.219 120.219 119.969 0.250 RESID 58 (K): HA 4.199 4.199 4.096 0.103 RESID 58 (K): C 178.972 178.972 178.489 0.483 RESID 58 (K): CA 59.357 59.357 59.018 0.339 RESID 58 (K): CB 32.186 32.186 32.040 0.146 RESID 58 (K): H 7.791 7.791 7.412 0.379 RESID 59 (K): N 118.252 118.252 119.492 -1.240 RESID 59 (K): HA 4.069 4.069 4.163 -0.094 RESID 59 (K): C 179.180 179.180 178.606 0.574 RESID 59 (K): CA 59.285 59.285 59.059 0.226 RESID 59 (K): CB 32.345 32.345 32.203 0.142 RESID 59 (K): H 7.849 7.849 7.502 0.347 RESID 60 (L): N 121.243 121.243 120.360 0.883 RESID 60 (L): HA 4.242 4.242 4.437 -0.195 RESID 60 (L): C 178.413 178.413 178.584 -0.171 RESID 60 (L): CA 57.798 57.798 57.016 0.782 RESID 60 (L): CB 41.150 41.150 42.238 -1.088 RESID 60 (L): H 7.825 7.825 7.592 0.233 RESID 61 (E): N 118.844 118.844 120.165 -1.321 RESID 61 (E): HA 3.800 3.800 3.921 -0.121 RESID 61 (E): C 179.078 179.078 178.566 0.512 RESID 61 (E): CA 60.104 60.104 59.851 0.253 RESID 61 (E): CB 29.864 29.864 29.669 0.195 RESID 61 (E): H 8.582 8.582 7.720 0.862 RESID 62 (E): N 117.659 117.659 118.726 -1.067 RESID 62 (E): HA 3.990 3.990 4.053 -0.063 RESID 62 (E): C 178.847 178.847 178.949 -0.102 RESID 62 (E): CA 59.067 59.067 58.917 0.150 RESID 62 (E): CB 29.440 29.440 29.664 -0.224 RESID 62 (E): H 8.032 8.032 7.676 0.356 RESID 63 (E): N 119.290 119.290 119.513 -0.223 RESID 63 (E): HA 4.012 4.012 4.056 -0.044 RESID 63 (E): C 179.784 179.784 179.095 0.689 RESID 63 (E): CA 59.300 59.300 59.207 0.093 RESID 63 (E): CB 29.728 29.728 29.629 0.099 RESID 63 (E): H 7.958 7.958 7.473 0.485 RESID 64 (I): N 118.453 118.453 118.629 -0.176 RESID 64 (I): HA 3.711 3.711 3.771 -0.060 RESID 64 (I): C 177.655 177.655 178.336 -0.681 RESID 64 (I): CA 64.256 64.256 64.106 0.150 RESID 64 (I): CB 38.002 38.002 37.720 0.282 RESID 64 (I): H 8.160 8.160 7.481 0.679 RESID 65 (K): N 118.871 118.871 118.702 0.169 RESID 65 (K): HA 4.111 4.111 4.148 -0.037 RESID 65 (K): C 177.076 177.076 177.624 -0.548 RESID 65 (K): CA 58.421 58.421 58.313 0.108 RESID 65 (K): CB 32.639 32.639 32.067 0.572 RESID 65 (K): H 7.664 7.664 7.637 0.027 RESID 66 (K): N 116.944 116.944 118.552 -1.608 RESID 66 (K): HA 4.320 4.320 4.117 0.203 RESID 66 (K): C 175.897 175.897 177.646 -1.749 RESID 66 (K): CA 56.352 56.352 58.165 -1.813 RESID 66 (K): CB 33.024 33.024 32.946 0.078 RESID 66 (K): H 7.246 7.246 7.576 -0.330 N HA C CA CB H RESID 4 (V): -3.418 0.020 -0.069 0.220 0.317 -0.384 RESID 5 (K): 2.366 -0.075 -0.331 -0.890 -0.315 -0.599 RESID 6 (A): -0.927 0.007 1.394 0.426 -0.297 0.310 RESID 7 (L): 1.180 0.078 -0.136 0.485 -0.123 -0.257 RESID 8 (E): 2.026 -0.191 0.811 0.550 0.085 0.808 RESID 9 (E): -0.437 -0.049 0.976 0.524 0.297 0.060 RESID 10 (K): 0.810 0.082 0.418 -0.099 -0.352 0.609 RESID 11 (V): 1.199 0.232 -0.266 0.170 -0.117 1.050 RESID 12 (K): 3.360 0.236 0.425 -0.477 -0.247 0.328 RESID 13 (A): 0.464 -0.041 1.510 0.488 -0.486 0.149 RESID 14 (L): 0.449 0.067 -0.435 0.434 -0.531 0.577 RESID 15 (E): 1.505 -0.333 -0.514 0.016 -0.744 0.877 RESID 16 (E): -2.762 -0.018 0.048 0.060 -0.262 -0.323 RESID 17 (K): -0.240 -0.018 0.394 -0.097 -0.030 0.235 RESID 18 (V): -0.875 -0.043 0.338 0.490 -0.153 1.364 RESID 19 (K): 0.358 0.063 0.538 0.758 0.401 -0.164 RESID 20 (A): 0.736 -0.007 0.770 0.336 -1.048 -0.162 RESID 21 (L): 0.995 -0.382 2.271 1.122 -1.176 0.010 RESID 22 (G): 1.231 ----- 0.024 0.460 ----- -0.148 RESID 23 (G): 0.074 ----- -0.610 -0.810 ----- -2.017 RESID 24 (G): -1.724 ----- 0.085 -0.153 ----- 0.530 RESID 25 (G): 2.179 ----- 0.467 1.494 ----- 0.180 RESID 26 (R): 1.816 0.185 -0.574 -0.490 -0.119 0.247 RESID 27 (I): -0.166 0.012 -0.391 -1.240 -0.919 -0.032 RESID 28 (E): 0.405 0.018 0.815 -0.385 0.330 0.134 RESID 29 (E): -1.469 -0.082 -0.151 0.156 0.073 0.550 RESID 30 (L): 2.758 -0.163 0.144 1.000 -0.156 0.171 RESID 31 (K): -0.131 -0.513 0.666 0.877 -0.307 0.800 RESID 32 (K): 0.284 ----- 0.248 -0.439 -0.302 0.094 RESID 33 (K): 1.001 -0.115 0.216 0.943 -0.128 0.141 RESID 34 (C): 0.701 -0.157 -1.113 -2.111 9.861 0.761 RESID 35 (E): 0.793 -0.043 1.267 0.692 0.900 0.625 RESID 36 (E): 0.213 0.041 0.525 0.391 0.029 0.407 RESID 37 (L): 1.379 -0.109 -0.039 0.290 -0.231 0.614 RESID 38 (K): 0.882 -0.019 -0.210 0.933 0.685 1.145 RESID 39 (K): 0.923 0.002 0.304 -0.262 0.130 -0.105 RESID 40 (K): -0.745 -0.378 1.303 0.751 0.250 0.585 RESID 41 (I): 0.687 -0.117 1.201 1.023 0.099 0.343 RESID 42 (E): 3.022 0.075 0.733 -0.128 -0.660 0.165 RESID 43 (E): 0.027 0.182 -0.056 -0.388 0.156 0.036 RESID 44 (L): 1.145 0.182 0.474 0.573 0.128 0.220 RESID 45 (G): 2.829 ----- 1.507 0.745 ----- -0.289 RESID 46 (G): 0.191 ----- 0.422 0.107 ----- 0.433 RESID 47 (G): -0.304 ----- -0.615 -0.880 ----- -0.948 RESID 48 (G): -0.403 ----- -0.872 -0.174 ----- 0.055 RESID 49 (E): -1.084 0.117 -0.381 -1.454 -0.137 -0.298 RESID 50 (V): 2.948 0.050 -0.819 0.247 1.041 0.171 RESID 51 (K): 0.468 0.150 0.312 -0.506 -0.243 0.458 RESID 52 (K): -1.129 0.081 -0.177 -0.183 0.502 -0.159 RESID 53 (V): -1.180 0.106 0.009 -0.586 -0.019 -0.079 RESID 54 (E): 1.732 -0.180 0.569 -0.122 -0.056 0.875 RESID 55 (E): -0.130 -0.057 0.384 0.480 -0.400 -0.169 RESID 56 (E): 1.230 -0.037 0.549 0.279 0.342 0.348 RESID 57 (V): 3.452 -0.225 -0.414 1.205 -0.221 1.099 RESID 58 (K): 0.250 0.103 0.483 0.339 0.146 0.379 RESID 59 (K): -1.240 -0.094 0.574 0.226 0.142 0.347 RESID 60 (L): 0.883 -0.195 -0.171 0.782 -1.088 0.233 RESID 61 (E): -1.321 -0.121 0.512 0.253 0.195 0.862 RESID 62 (E): -1.067 -0.063 -0.102 0.150 -0.224 0.356 RESID 63 (E): -0.223 -0.044 0.689 0.093 0.099 0.485 RESID 64 (I): -0.176 -0.060 -0.681 0.150 0.282 0.679 RESID 65 (K): 0.169 -0.037 -0.548 0.108 0.572 0.027 RESID 66 (K): -1.608 0.203 -1.749 -1.813 0.078 -0.330 DATA CS_STAT_INFO N RMS: 1.465 ppm Count: 63 Average Difference: -0.418 +/- 1.415 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 71 Average Difference: 0.024 +/- 0.190 ppm DATA CS_STAT_INFO C RMS: 0.743 ppm Count: 64 Average Difference: -0.225 +/- 0.714 ppm DATA CS_STAT_INFO CA RMS: 0.711 ppm Count: 64 Average Difference: -0.130 +/- 0.705 ppm DATA CS_STAT_INFO CB RMS: 1.390 ppm Count: 56 Average Difference: -0.109 +/- 1.398 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 64 Average Difference: -0.217 +/- 0.534 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.246 4.246 4.488 -0.242 RESID 3 (R): C 178.379 178.379 177.434 0.945 RESID 3 (R): CA 58.367 58.367 57.107 1.260 RESID 3 (R): CB 30.691 30.691 30.456 0.235 RESID 3 (R): H 7.905 7.905 8.444 -0.539 RESID 4 (V): N 118.966 118.966 120.384 -1.418 RESID 4 (V): HA 3.803 3.803 3.834 -0.031 RESID 4 (V): C 176.968 176.968 177.313 -0.345 RESID 4 (V): CA 65.441 65.441 65.090 0.351 RESID 4 (V): CB 31.710 31.710 31.683 0.027 RESID 4 (V): H 8.070 8.070 7.991 0.079 RESID 5 (K): N 122.058 122.058 120.723 1.335 RESID 5 (K): HA 4.154 4.154 4.100 0.054 RESID 5 (K): C 178.553 178.553 178.861 -0.308 RESID 5 (K): CA 58.712 58.712 59.202 -0.489 RESID 5 (K): CB 31.788 31.788 31.422 0.366 RESID 5 (K): H 7.798 7.798 8.477 -0.679 RESID 6 (A): N 119.955 119.955 119.644 0.311 RESID 6 (A): HA 4.198 4.198 4.262 -0.064 RESID 6 (A): C 180.974 180.974 180.199 0.775 RESID 6 (A): CA 54.850 54.850 54.343 0.507 RESID 6 (A): CB 17.995 17.995 18.025 -0.030 RESID 6 (A): H 7.928 7.928 8.347 -0.419 RESID 7 (L): N 119.211 119.211 120.270 -1.059 RESID 7 (L): HA 4.124 4.124 3.986 0.138 RESID 7 (L): C 178.353 178.353 178.321 0.032 RESID 7 (L): CA 57.658 57.658 57.258 0.400 RESID 7 (L): CB 41.971 41.971 42.172 -0.201 RESID 7 (L): H 7.594 7.594 7.729 -0.135 RESID 8 (E): N 120.258 120.258 118.219 2.039 RESID 8 (E): HA 3.846 3.846 3.981 -0.135 RESID 8 (E): C 179.546 179.546 178.628 0.918 RESID 8 (E): CA 60.006 60.006 59.650 0.356 RESID 8 (E): CB 29.683 29.683 29.635 0.048 RESID 8 (E): H 8.382 8.382 7.767 0.615 RESID 9 (E): N 118.584 118.584 118.396 0.188 RESID 9 (E): HA 4.039 4.039 4.140 -0.101 RESID 9 (E): C 179.635 179.635 178.756 0.879 RESID 9 (E): CA 59.235 59.235 58.703 0.532 RESID 9 (E): CB 29.358 29.358 29.151 0.207 RESID 9 (E): H 7.908 7.908 7.833 0.075 RESID 10 (K): N 120.956 120.956 119.612 1.344 RESID 10 (K): HA 4.190 4.190 4.160 0.030 RESID 10 (K): C 179.395 179.395 178.840 0.555 RESID 10 (K): CA 59.231 59.231 59.095 0.136 RESID 10 (K): CB 32.211 32.211 32.651 -0.440 RESID 10 (K): H 8.009 8.009 7.446 0.563 RESID 11 (V): N 119.577 119.577 118.208 1.369 RESID 11 (V): HA 3.844 3.844 3.768 0.076 RESID 11 (V): C 177.078 177.078 177.470 -0.392 RESID 11 (V): CA 66.407 66.407 64.728 1.679 RESID 11 (V): CB 31.252 31.252 31.036 0.216 RESID 11 (V): H 8.488 8.488 7.503 0.985 RESID 12 (K): N 122.864 122.864 120.353 2.511 RESID 12 (K): HA 4.189 4.189 3.948 0.241 RESID 12 (K): C 178.755 178.755 178.390 0.365 RESID 12 (K): CA 59.375 59.375 59.761 -0.386 RESID 12 (K): CB 31.991 31.991 32.185 -0.195 RESID 12 (K): H 7.944 7.944 7.565 0.379 RESID 13 (A): N 121.202 121.202 120.566 0.636 RESID 13 (A): HA 4.209 4.209 4.269 -0.060 RESID 13 (A): C 181.060 181.060 179.421 1.639 RESID 13 (A): CA 54.710 54.710 54.167 0.543 RESID 13 (A): CB 17.861 17.861 18.434 -0.573 RESID 13 (A): H 7.563 7.563 7.469 0.094 RESID 14 (L): N 120.014 120.014 119.686 0.328 RESID 14 (L): HA 4.072 4.072 4.015 0.057 RESID 14 (L): C 177.862 177.862 178.157 -0.295 RESID 14 (L): CA 57.864 57.864 57.340 0.524 RESID 14 (L): CB 41.539 41.539 42.112 -0.573 RESID 14 (L): H 8.087 8.087 7.516 0.571 RESID 15 (E): N 121.644 121.644 119.790 1.854 RESID 15 (E): HA 3.692 3.692 3.992 -0.300 RESID 15 (E): C 177.819 177.819 178.204 -0.385 RESID 15 (E): CA 59.239 59.239 59.265 -0.026 RESID 15 (E): CB 28.865 28.865 29.510 -0.645 RESID 15 (E): H 8.542 8.542 7.677 0.865 RESID 16 (E): N 116.016 116.016 118.210 -2.194 RESID 16 (E): HA 3.955 3.955 4.015 -0.060 RESID 16 (E): C 179.159 179.159 179.037 0.122 RESID 16 (E): CA 59.324 59.324 59.407 -0.083 RESID 16 (E): CB 29.060 29.060 29.137 -0.078 RESID 16 (E): H 7.492 7.492 8.209 -0.717 RESID 17 (K): N 118.546 118.546 119.077 -0.531 RESID 17 (K): HA 4.117 4.117 4.129 -0.012 RESID 17 (K): C 178.976 178.976 177.376 1.600 RESID 17 (K): CA 58.837 58.837 58.605 0.232 RESID 17 (K): CB 32.538 32.538 31.963 0.575 RESID 17 (K): H 7.720 7.720 7.660 0.060 RESID 18 (V): N 118.376 118.376 117.790 0.586 RESID 18 (V): HA 3.711 3.711 3.887 -0.176 RESID 18 (V): C 178.765 178.765 178.311 0.454 RESID 18 (V): CA 66.237 66.237 66.036 0.201 RESID 18 (V): CB 31.682 31.682 31.845 -0.163 RESID 18 (V): H 8.754 8.754 7.501 1.253 RESID 19 (K): N 118.817 118.817 119.456 -0.639 RESID 19 (K): HA 4.078 4.078 3.929 0.149 RESID 19 (K): C 178.049 178.049 177.585 0.464 RESID 19 (K): CA 59.731 59.731 59.439 0.292 RESID 19 (K): CB 32.523 32.523 32.052 0.471 RESID 19 (K): H 8.299 8.299 8.641 -0.342 RESID 20 (A): N 119.656 119.656 119.078 0.578 RESID 20 (A): HA 4.347 4.347 4.264 0.083 RESID 20 (A): C 178.532 178.532 178.549 -0.017 RESID 20 (A): CA 52.853 52.853 52.620 0.233 RESID 20 (A): CB 18.832 18.832 19.221 -0.389 RESID 20 (A): H 7.425 7.425 7.508 -0.083 RESID 21 (L): N 118.594 118.594 117.156 1.438 RESID 21 (L): HA 4.297 4.297 4.211 0.086 RESID 21 (L): C 177.784 177.784 177.019 0.765 RESID 21 (L): CA 55.750 55.750 55.338 0.412 RESID 21 (L): CB 42.898 42.898 41.419 1.479 RESID 21 (L): H 7.508 7.508 7.690 -0.182 RESID 22 (G): N 106.650 106.650 108.345 -1.695 RESID 22 (G): C 173.605 173.605 174.309 -0.704 RESID 22 (G): CA 45.330 45.330 45.392 -0.062 RESID 22 (G): H 7.814 7.814 8.762 -0.948 RESID 23 (G): N 108.011 108.011 108.222 -0.211 RESID 23 (G): C 174.061 174.061 173.557 0.504 RESID 23 (G): CA 44.772 44.772 45.411 -0.639 RESID 23 (G): H 8.139 8.139 7.847 0.292 RESID 24 (G): N 107.826 107.826 108.127 -0.301 RESID 24 (G): C 175.046 175.046 173.276 1.770 RESID 24 (G): CA 44.422 44.422 45.610 -1.188 RESID 24 (G): H 8.497 8.497 7.797 0.700 RESID 25 (G): N 108.830 108.830 108.315 0.515 RESID 25 (G): C 176.272 176.272 176.006 0.266 RESID 25 (G): CA 47.101 47.101 45.002 2.099 RESID 25 (G): H 8.616 8.616 8.259 0.357 RESID 26 (R): N 123.109 123.109 122.488 0.621 RESID 26 (R): HA 4.283 4.283 4.046 0.237 RESID 26 (R): C 177.848 177.848 178.225 -0.377 RESID 26 (R): CA 57.663 57.663 58.247 -0.584 RESID 26 (R): CB 29.811 29.811 28.711 1.100 RESID 26 (R): H 8.770 8.770 8.765 0.005 RESID 27 (I): N 118.104 118.104 118.739 -0.635 RESID 27 (I): HA 3.787 3.787 3.739 0.048 RESID 27 (I): C 177.473 177.473 177.812 -0.339 RESID 27 (I): CA 63.036 63.036 64.069 -1.033 RESID 27 (I): CB 36.664 36.664 37.205 -0.541 RESID 27 (I): H 7.708 7.708 7.989 -0.281 RESID 28 (E): N 119.934 119.934 119.721 0.213 RESID 28 (E): HA 3.954 3.954 3.903 0.051 RESID 28 (E): C 179.514 179.514 178.784 0.730 RESID 28 (E): CA 59.450 59.450 59.532 -0.082 RESID 28 (E): CB 29.600 29.600 29.216 0.384 RESID 28 (E): H 7.872 7.872 8.390 -0.518 RESID 29 (E): N 118.134 118.134 119.388 -1.254 RESID 29 (E): HA 4.028 4.028 4.098 -0.070 RESID 29 (E): C 179.182 179.182 178.953 0.229 RESID 29 (E): CA 59.173 59.173 58.528 0.645 RESID 29 (E): CB 29.503 29.503 29.268 0.235 RESID 29 (E): H 8.166 8.166 7.809 0.357 RESID 30 (L): N 120.242 120.242 118.406 1.836 RESID 30 (L): HA 4.028 4.028 4.098 -0.070 RESID 30 (L): C 178.796 178.796 178.651 0.145 RESID 30 (L): CA 57.654 57.654 56.848 0.806 RESID 30 (L): CB 41.629 41.629 41.980 -0.351 RESID 30 (L): H 7.695 7.695 7.510 0.185 RESID 31 (K): N 120.506 120.506 120.363 0.143 RESID 31 (K): HA 3.532 3.532 4.044 -0.512 RESID 31 (K): C 178.919 178.919 178.390 0.529 RESID 31 (K): CA 60.240 60.240 59.369 0.871 RESID 31 (K): CB 32.015 32.015 32.287 -0.272 RESID 31 (K): H 8.561 8.561 7.825 0.736 RESID 32 (K): N 118.566 118.566 117.854 0.712 RESID 32 (K): C 179.392 179.392 179.221 0.171 RESID 32 (K): CA 59.356 59.356 59.531 -0.175 RESID 32 (K): CB 32.117 32.117 32.284 -0.167 RESID 32 (K): H 7.699 7.699 7.595 0.104 RESID 33 (K): N 118.964 118.964 118.310 0.654 RESID 33 (K): HA 4.117 4.117 4.316 -0.199 RESID 33 (K): C 178.355 178.355 178.788 -0.433 RESID 33 (K): CA 58.633 58.633 57.934 0.699 RESID 33 (K): CB 31.904 31.904 32.378 -0.474 RESID 33 (K): H 7.752 7.752 7.585 0.167 RESID 34 (C): N 119.956 119.956 119.481 0.475 RESID 34 (C): HA 3.967 3.967 4.121 -0.154 RESID 34 (C): C 175.521 175.521 176.551 -1.030 RESID 34 (C): CA 60.987 60.987 63.212 -2.225 RESID 34 (C): CB 36.600 36.600 26.672 9.928 RESID 34 (C): H 8.393 8.393 7.825 0.568 RESID 35 (E): N 120.327 120.327 119.519 0.808 RESID 35 (E): HA 3.891 3.891 3.954 -0.063 RESID 35 (E): C 179.684 179.684 178.557 1.127 RESID 35 (E): CA 60.059 60.059 59.284 0.775 RESID 35 (E): CB 29.718 29.718 28.618 1.100 RESID 35 (E): H 8.558 8.558 7.926 0.632 RESID 36 (E): N 120.190 120.190 119.729 0.461 RESID 36 (E): HA 4.051 4.051 4.031 0.020 RESID 36 (E): C 179.408 179.408 178.896 0.512 RESID 36 (E): CA 59.148 59.148 58.780 0.368 RESID 36 (E): CB 29.766 29.766 29.818 -0.052 RESID 36 (E): H 8.038 8.038 7.625 0.413 RESID 37 (L): N 121.102 121.102 120.780 0.322 RESID 37 (L): HA 4.079 4.079 4.167 -0.088 RESID 37 (L): C 178.279 178.279 178.427 -0.148 RESID 37 (L): CA 57.803 57.803 57.346 0.457 RESID 37 (L): CB 41.502 41.502 41.668 -0.166 RESID 37 (L): H 8.065 8.065 7.441 0.624 RESID 38 (K): N 119.980 119.980 119.033 0.947 RESID 38 (K): HA 3.851 3.851 3.881 -0.030 RESID 38 (K): C 178.919 178.919 179.253 -0.334 RESID 38 (K): CA 60.794 60.794 60.227 0.567 RESID 38 (K): CB 32.863 32.863 32.317 0.546 RESID 38 (K): H 8.741 8.741 7.496 1.245 RESID 39 (K): N 118.307 118.307 117.576 0.731 RESID 39 (K): HA 4.125 4.125 3.910 0.215 RESID 39 (K): C 178.622 178.622 178.194 0.428 RESID 39 (K): CA 58.993 58.993 59.674 -0.681 RESID 39 (K): CB 32.097 32.097 31.884 0.214 RESID 39 (K): H 7.584 7.584 7.709 -0.125 RESID 40 (K): N 118.826 118.826 119.256 -0.430 RESID 40 (K): HA 4.069 4.069 4.143 -0.074 RESID 40 (K): C 179.802 179.802 178.693 1.109 RESID 40 (K): CA 59.322 59.322 58.557 0.765 RESID 40 (K): CB 32.505 32.505 32.301 0.204 RESID 40 (K): H 7.945 7.945 7.294 0.651 RESID 41 (I): N 118.958 118.958 118.906 0.052 RESID 41 (I): HA 3.659 3.659 3.878 -0.219 RESID 41 (I): C 178.146 178.146 177.645 0.501 RESID 41 (I): CA 65.037 65.037 64.369 0.668 RESID 41 (I): CB 37.950 37.950 37.919 0.031 RESID 41 (I): H 8.369 8.369 8.143 0.226 RESID 42 (E): N 120.331 120.331 119.034 1.297 RESID 42 (E): HA 4.094 4.094 4.055 0.039 RESID 42 (E): C 178.697 178.697 177.883 0.814 RESID 42 (E): CA 58.927 58.927 59.139 -0.212 RESID 42 (E): CB 29.399 29.399 29.825 -0.425 RESID 42 (E): H 7.805 7.805 7.710 0.095 RESID 43 (E): N 117.120 117.120 116.806 0.314 RESID 43 (E): HA 4.291 4.291 4.219 0.072 RESID 43 (E): C 177.551 177.551 177.602 -0.051 RESID 43 (E): CA 56.800 56.800 57.071 -0.271 RESID 43 (E): CB 29.931 29.931 29.688 0.243 RESID 43 (E): H 7.701 7.701 7.616 0.085 RESID 44 (L): N 120.940 120.940 121.150 -0.210 RESID 44 (L): HA 4.251 4.251 4.085 0.166 RESID 44 (L): C 178.596 178.596 177.450 1.146 RESID 44 (L): CA 56.448 56.448 55.381 1.067 RESID 44 (L): CB 42.519 42.519 42.600 -0.081 RESID 44 (L): H 7.581 7.581 7.373 0.208 RESID 45 (G): N 108.689 108.689 108.380 0.309 RESID 45 (G): C 174.853 174.853 174.326 0.527 RESID 45 (G): CA 46.233 46.233 45.222 1.011 RESID 45 (G): H 8.232 8.232 8.510 -0.278 RESID 46 (G): N 108.029 108.029 107.565 0.464 RESID 46 (G): C 174.351 174.351 174.911 -0.560 RESID 46 (G): CA 45.105 45.105 46.062 -0.957 RESID 46 (G): H 8.176 8.176 8.938 -0.762 RESID 47 (G): N 108.183 108.183 107.317 0.866 RESID 47 (G): C 174.671 174.671 174.400 0.271 RESID 47 (G): CA 45.254 45.254 44.304 0.950 RESID 47 (G): H 8.290 8.290 7.941 0.349 RESID 48 (G): N 108.616 108.616 109.913 -1.297 RESID 48 (G): C 174.321 174.321 175.964 -1.643 RESID 48 (G): CA 45.192 45.192 45.727 -0.535 RESID 48 (G): H 8.027 8.027 8.369 -0.342 RESID 49 (E): N 121.057 121.057 122.596 -1.539 RESID 49 (E): HA 4.425 4.425 4.345 0.080 RESID 49 (E): C 177.072 177.072 178.517 -1.445 RESID 49 (E): CA 56.330 56.330 57.536 -1.206 RESID 49 (E): CB 29.602 29.602 29.818 -0.216 RESID 49 (E): H 8.486 8.486 8.248 0.238 RESID 50 (V): N 122.122 122.122 120.204 1.918 RESID 50 (V): HA 3.792 3.792 3.726 0.066 RESID 50 (V): C 176.774 176.774 177.507 -0.733 RESID 50 (V): CA 64.864 64.864 65.179 -0.315 RESID 50 (V): CB 32.179 32.179 30.802 1.377 RESID 50 (V): H 8.095 8.095 8.050 0.045 RESID 51 (K): N 120.602 120.602 119.203 1.399 RESID 51 (K): HA 4.195 4.195 4.106 0.089 RESID 51 (K): C 178.530 178.530 178.276 0.254 RESID 51 (K): CA 59.348 59.348 58.868 0.480 RESID 51 (K): CB 32.265 32.265 32.397 -0.132 RESID 51 (K): H 8.268 8.268 7.498 0.770 RESID 52 (K): N 117.547 117.547 120.491 -2.944 RESID 52 (K): HA 4.162 4.162 4.126 0.036 RESID 52 (K): C 179.132 179.132 178.774 0.358 RESID 52 (K): CA 58.811 58.811 59.337 -0.526 RESID 52 (K): CB 32.054 32.054 32.445 -0.391 RESID 52 (K): H 7.595 7.595 7.797 -0.202 RESID 53 (V): N 119.190 119.190 119.197 -0.007 RESID 53 (V): HA 3.767 3.767 3.617 0.150 RESID 53 (V): C 177.933 177.933 177.661 0.272 RESID 53 (V): CA 66.065 66.065 67.009 -0.944 RESID 53 (V): CB 31.248 31.248 31.639 -0.391 RESID 53 (V): H 7.597 7.597 7.603 -0.006 RESID 54 (E): N 120.226 120.226 119.099 1.127 RESID 54 (E): HA 3.833 3.833 3.970 -0.137 RESID 54 (E): C 179.352 179.352 178.509 0.843 RESID 54 (E): CA 59.153 59.153 59.693 -0.540 RESID 54 (E): CB 29.224 29.224 29.435 -0.211 RESID 54 (E): H 8.609 8.609 7.760 0.849 RESID 55 (E): N 119.148 119.148 119.160 -0.012 RESID 55 (E): HA 4.084 4.084 4.113 -0.029 RESID 55 (E): C 179.084 179.084 178.849 0.235 RESID 55 (E): CA 59.295 59.295 58.937 0.358 RESID 55 (E): CB 29.361 29.361 29.613 -0.252 RESID 55 (E): H 7.713 7.713 7.715 -0.002 RESID 56 (E): N 120.301 120.301 118.734 1.567 RESID 56 (E): HA 4.079 4.079 4.127 -0.048 RESID 56 (E): C 179.773 179.773 179.227 0.546 RESID 56 (E): CA 59.528 59.528 59.229 0.299 RESID 56 (E): CB 30.162 30.162 29.800 0.362 RESID 56 (E): H 7.899 7.899 7.559 0.340 RESID 57 (V): N 121.536 121.536 118.453 3.083 RESID 57 (V): HA 3.540 3.540 3.765 -0.225 RESID 57 (V): C 176.984 176.984 177.529 -0.545 RESID 57 (V): CA 66.734 66.734 65.508 1.226 RESID 57 (V): CB 31.425 31.425 31.627 -0.202 RESID 57 (V): H 8.652 8.652 7.453 1.199 RESID 58 (K): N 120.219 120.219 120.036 0.183 RESID 58 (K): HA 4.199 4.199 4.097 0.102 RESID 58 (K): C 178.972 178.972 178.424 0.548 RESID 58 (K): CA 59.357 59.357 59.590 -0.233 RESID 58 (K): CB 32.186 32.186 32.219 -0.033 RESID 58 (K): H 7.791 7.791 7.476 0.315 RESID 59 (K): N 118.252 118.252 119.933 -1.681 RESID 59 (K): HA 4.069 4.069 4.130 -0.061 RESID 59 (K): C 179.180 179.180 178.688 0.492 RESID 59 (K): CA 59.285 59.285 58.988 0.297 RESID 59 (K): CB 32.345 32.345 32.532 -0.188 RESID 59 (K): H 7.849 7.849 7.512 0.337 RESID 60 (L): N 121.243 121.243 119.785 1.458 RESID 60 (L): HA 4.242 4.242 4.108 0.134 RESID 60 (L): C 178.413 178.413 178.133 0.280 RESID 60 (L): CA 57.798 57.798 57.317 0.481 RESID 60 (L): CB 41.150 41.150 42.128 -0.978 RESID 60 (L): H 7.825 7.825 7.551 0.274 RESID 61 (E): N 118.844 118.844 119.976 -1.132 RESID 61 (E): HA 3.800 3.800 3.904 -0.104 RESID 61 (E): C 179.078 179.078 178.593 0.485 RESID 61 (E): CA 60.104 60.104 59.990 0.114 RESID 61 (E): CB 29.864 29.864 29.620 0.244 RESID 61 (E): H 8.582 8.582 7.687 0.895 RESID 62 (E): N 117.659 117.659 118.788 -1.129 RESID 62 (E): HA 3.990 3.990 4.037 -0.047 RESID 62 (E): C 178.847 178.847 178.955 -0.108 RESID 62 (E): CA 59.067 59.067 58.985 0.082 RESID 62 (E): CB 29.440 29.440 29.620 -0.180 RESID 62 (E): H 8.032 8.032 7.627 0.405 RESID 63 (E): N 119.290 119.290 119.016 0.274 RESID 63 (E): HA 4.012 4.012 4.099 -0.087 RESID 63 (E): C 179.784 179.784 179.467 0.317 RESID 63 (E): CA 59.300 59.300 59.372 -0.072 RESID 63 (E): CB 29.728 29.728 29.623 0.105 RESID 63 (E): H 7.958 7.958 7.460 0.498 RESID 64 (I): N 118.453 118.453 119.358 -0.905 RESID 64 (I): HA 3.711 3.711 3.816 -0.105 RESID 64 (I): C 177.655 177.655 177.706 -0.051 RESID 64 (I): CA 64.256 64.256 64.097 0.158 RESID 64 (I): CB 38.002 38.002 37.543 0.459 RESID 64 (I): H 8.160 8.160 7.580 0.580 RESID 65 (K): N 118.871 118.871 119.202 -0.331 RESID 65 (K): HA 4.111 4.111 4.059 0.052 RESID 65 (K): C 177.076 177.076 178.046 -0.970 RESID 65 (K): CA 58.421 58.421 58.121 0.300 RESID 65 (K): CB 32.639 32.639 31.763 0.876 RESID 65 (K): H 7.664 7.664 7.657 0.007 RESID 66 (K): N 116.944 116.944 118.444 -1.500 RESID 66 (K): HA 4.320 4.320 4.133 0.187 RESID 66 (K): C 175.897 175.897 177.730 -1.833 RESID 66 (K): CA 56.352 56.352 57.826 -1.474 RESID 66 (K): CB 33.024 33.024 32.919 0.105 RESID 66 (K): H 7.246 7.246 7.578 -0.332 N HA C CA CB H RESID 4 (V): -1.418 -0.031 -0.345 0.351 0.027 0.079 RESID 5 (K): 1.335 0.054 -0.308 -0.489 0.366 -0.679 RESID 6 (A): 0.311 -0.064 0.775 0.507 -0.030 -0.419 RESID 7 (L): -1.059 0.138 0.032 0.400 -0.201 -0.135 RESID 8 (E): 2.039 -0.135 0.918 0.356 0.048 0.615 RESID 9 (E): 0.188 -0.101 0.879 0.532 0.207 0.075 RESID 10 (K): 1.344 0.030 0.555 0.136 -0.440 0.563 RESID 11 (V): 1.369 0.076 -0.392 1.679 0.216 0.985 RESID 12 (K): 2.511 0.241 0.365 -0.386 -0.195 0.379 RESID 13 (A): 0.636 -0.060 1.639 0.543 -0.573 0.094 RESID 14 (L): 0.328 0.057 -0.295 0.524 -0.573 0.571 RESID 15 (E): 1.854 -0.300 -0.385 -0.026 -0.645 0.865 RESID 16 (E): -2.194 -0.060 0.122 -0.083 -0.078 -0.717 RESID 17 (K): -0.531 -0.012 1.600 0.232 0.575 0.060 RESID 18 (V): 0.586 -0.176 0.454 0.201 -0.163 1.253 RESID 19 (K): -0.639 0.149 0.464 0.292 0.471 -0.342 RESID 20 (A): 0.578 0.083 -0.017 0.233 -0.389 -0.083 RESID 21 (L): 1.438 0.086 0.765 0.412 1.479 -0.182 RESID 22 (G): -1.695 ----- -0.704 -0.062 ----- -0.948 RESID 23 (G): -0.211 ----- 0.504 -0.639 ----- 0.292 RESID 24 (G): -0.301 ----- 1.770 -1.188 ----- 0.700 RESID 25 (G): 0.515 ----- 0.266 2.099 ----- 0.357 RESID 26 (R): 0.621 0.237 -0.377 -0.584 1.100 0.005 RESID 27 (I): -0.635 0.048 -0.339 -1.033 -0.541 -0.281 RESID 28 (E): 0.213 0.051 0.730 -0.082 0.384 -0.518 RESID 29 (E): -1.254 -0.070 0.229 0.645 0.235 0.357 RESID 30 (L): 1.836 -0.070 0.145 0.806 -0.351 0.185 RESID 31 (K): 0.143 -0.512 0.529 0.871 -0.272 0.736 RESID 32 (K): 0.712 ----- 0.171 -0.175 -0.167 0.104 RESID 33 (K): 0.654 -0.199 -0.433 0.699 -0.474 0.167 RESID 34 (C): 0.475 -0.154 -1.030 -2.225 9.928 0.568 RESID 35 (E): 0.808 -0.063 1.127 0.775 1.100 0.632 RESID 36 (E): 0.461 0.020 0.512 0.368 -0.052 0.413 RESID 37 (L): 0.322 -0.088 -0.148 0.457 -0.166 0.624 RESID 38 (K): 0.947 -0.030 -0.334 0.567 0.546 1.245 RESID 39 (K): 0.731 0.215 0.428 -0.681 0.214 -0.125 RESID 40 (K): -0.430 -0.074 1.109 0.765 0.204 0.651 RESID 41 (I): 0.052 -0.219 0.501 0.668 0.031 0.226 RESID 42 (E): 1.297 0.039 0.814 -0.212 -0.425 0.095 RESID 43 (E): 0.314 0.072 -0.051 -0.271 0.243 0.085 RESID 44 (L): -0.210 0.166 1.146 1.067 -0.081 0.208 RESID 45 (G): 0.309 ----- 0.527 1.011 ----- -0.278 RESID 46 (G): 0.464 ----- -0.560 -0.957 ----- -0.762 RESID 47 (G): 0.866 ----- 0.271 0.950 ----- 0.349 RESID 48 (G): -1.297 ----- -1.643 -0.535 ----- -0.342 RESID 49 (E): -1.539 0.080 -1.445 -1.206 -0.216 0.238 RESID 50 (V): 1.918 0.066 -0.733 -0.315 1.377 0.045 RESID 51 (K): 1.399 0.089 0.254 0.480 -0.132 0.770 RESID 52 (K): -2.944 0.036 0.358 -0.526 -0.391 -0.202 RESID 53 (V): -0.007 0.150 0.272 -0.944 -0.391 -0.006 RESID 54 (E): 1.127 -0.137 0.843 -0.540 -0.211 0.849 RESID 55 (E): -0.012 -0.029 0.235 0.358 -0.252 -0.002 RESID 56 (E): 1.567 -0.048 0.546 0.299 0.362 0.340 RESID 57 (V): 3.083 -0.225 -0.545 1.226 -0.202 1.199 RESID 58 (K): 0.183 0.102 0.548 -0.233 -0.033 0.315 RESID 59 (K): -1.681 -0.061 0.492 0.297 -0.188 0.337 RESID 60 (L): 1.458 0.134 0.280 0.481 -0.978 0.274 RESID 61 (E): -1.132 -0.104 0.485 0.114 0.244 0.895 RESID 62 (E): -1.129 -0.047 -0.108 0.082 -0.180 0.405 RESID 63 (E): 0.274 -0.087 0.317 -0.072 0.105 0.498 RESID 64 (I): -0.905 -0.105 -0.051 0.158 0.459 0.580 RESID 65 (K): -0.331 0.052 -0.970 0.300 0.876 0.007 RESID 66 (K): -1.500 0.187 -1.833 -1.474 0.105 -0.332 DATA CS_STAT_INFO N RMS: 1.192 ppm Count: 63 Average Difference: -0.226 +/- 1.180 ppm DATA CS_STAT_INFO HA RMS: 0.170 ppm Count: 71 Average Difference: 0.015 +/- 0.170 ppm DATA CS_STAT_INFO C RMS: 0.739 ppm Count: 64 Average Difference: -0.186 +/- 0.721 ppm DATA CS_STAT_INFO CA RMS: 0.755 ppm Count: 64 Average Difference: -0.129 +/- 0.750 ppm DATA CS_STAT_INFO CB RMS: 1.413 ppm Count: 56 Average Difference: -0.217 +/- 1.409 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 64 Average Difference: -0.209 +/- 0.491 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.246 4.246 4.344 -0.098 RESID 3 (R): C 178.379 178.379 176.768 1.611 RESID 3 (R): CA 58.367 58.367 57.019 1.348 RESID 3 (R): CB 30.691 30.691 30.798 -0.107 RESID 3 (R): H 7.905 7.905 8.617 -0.712 RESID 4 (V): N 118.966 118.966 120.569 -1.603 RESID 4 (V): HA 3.803 3.803 3.866 -0.063 RESID 4 (V): C 176.968 176.968 177.499 -0.531 RESID 4 (V): CA 65.441 65.441 64.629 0.812 RESID 4 (V): CB 31.710 31.710 31.935 -0.225 RESID 4 (V): H 8.070 8.070 8.279 -0.209 RESID 5 (K): N 122.058 122.058 120.791 1.267 RESID 5 (K): HA 4.154 4.154 4.356 -0.202 RESID 5 (K): C 178.553 178.553 178.879 -0.326 RESID 5 (K): CA 58.712 58.712 59.374 -0.662 RESID 5 (K): CB 31.788 31.788 32.363 -0.575 RESID 5 (K): H 7.798 7.798 8.340 -0.542 RESID 6 (A): N 119.955 119.955 120.808 -0.853 RESID 6 (A): HA 4.198 4.198 4.222 -0.024 RESID 6 (A): C 180.974 180.974 179.300 1.674 RESID 6 (A): CA 54.850 54.850 54.278 0.572 RESID 6 (A): CB 17.995 17.995 18.167 -0.172 RESID 6 (A): H 7.928 7.928 8.112 -0.184 RESID 7 (L): N 119.211 119.211 119.113 0.098 RESID 7 (L): HA 4.124 4.124 3.952 0.172 RESID 7 (L): C 178.353 178.353 178.441 -0.088 RESID 7 (L): CA 57.658 57.658 57.178 0.480 RESID 7 (L): CB 41.971 41.971 41.977 -0.006 RESID 7 (L): H 7.594 7.594 7.396 0.198 RESID 8 (E): N 120.258 120.258 118.099 2.159 RESID 8 (E): HA 3.846 3.846 4.004 -0.158 RESID 8 (E): C 179.546 179.546 178.497 1.049 RESID 8 (E): CA 60.006 60.006 59.718 0.288 RESID 8 (E): CB 29.683 29.683 29.370 0.313 RESID 8 (E): H 8.382 8.382 7.787 0.595 RESID 9 (E): N 118.584 118.584 118.790 -0.206 RESID 9 (E): HA 4.039 4.039 4.138 -0.099 RESID 9 (E): C 179.635 179.635 178.573 1.062 RESID 9 (E): CA 59.235 59.235 58.495 0.741 RESID 9 (E): CB 29.358 29.358 29.044 0.314 RESID 9 (E): H 7.908 7.908 7.723 0.185 RESID 10 (K): N 120.956 120.956 120.272 0.684 RESID 10 (K): HA 4.190 4.190 4.104 0.086 RESID 10 (K): C 179.395 179.395 179.091 0.304 RESID 10 (K): CA 59.231 59.231 59.217 0.014 RESID 10 (K): CB 32.211 32.211 32.630 -0.419 RESID 10 (K): H 8.009 8.009 7.458 0.551 RESID 11 (V): N 119.577 119.577 118.196 1.381 RESID 11 (V): HA 3.844 3.844 3.652 0.192 RESID 11 (V): C 177.078 177.078 177.367 -0.289 RESID 11 (V): CA 66.407 66.407 66.163 0.244 RESID 11 (V): CB 31.252 31.252 31.735 -0.483 RESID 11 (V): H 8.488 8.488 7.457 1.031 RESID 12 (K): N 122.864 122.864 119.907 2.957 RESID 12 (K): HA 4.189 4.189 4.006 0.183 RESID 12 (K): C 178.755 178.755 178.240 0.515 RESID 12 (K): CA 59.375 59.375 59.554 -0.179 RESID 12 (K): CB 31.991 31.991 32.368 -0.377 RESID 12 (K): H 7.944 7.944 7.533 0.411 RESID 13 (A): N 121.202 121.202 120.222 0.980 RESID 13 (A): HA 4.209 4.209 4.465 -0.256 RESID 13 (A): C 181.060 181.060 179.332 1.728 RESID 13 (A): CA 54.710 54.710 54.020 0.690 RESID 13 (A): CB 17.861 17.861 18.481 -0.620 RESID 13 (A): H 7.563 7.563 7.451 0.112 RESID 14 (L): N 120.014 120.014 119.647 0.367 RESID 14 (L): HA 4.072 4.072 4.011 0.061 RESID 14 (L): C 177.862 177.862 178.183 -0.321 RESID 14 (L): CA 57.864 57.864 57.498 0.366 RESID 14 (L): CB 41.539 41.539 42.138 -0.598 RESID 14 (L): H 8.087 8.087 7.541 0.546 RESID 15 (E): N 121.644 121.644 120.293 1.351 RESID 15 (E): HA 3.692 3.692 3.988 -0.296 RESID 15 (E): C 177.819 177.819 178.255 -0.436 RESID 15 (E): CA 59.239 59.239 59.433 -0.194 RESID 15 (E): CB 28.865 28.865 29.625 -0.760 RESID 15 (E): H 8.542 8.542 7.675 0.867 RESID 16 (E): N 116.016 116.016 118.490 -2.474 RESID 16 (E): HA 3.955 3.955 3.936 0.019 RESID 16 (E): C 179.159 179.159 179.141 0.018 RESID 16 (E): CA 59.324 59.324 58.963 0.361 RESID 16 (E): CB 29.060 29.060 29.004 0.056 RESID 16 (E): H 7.492 7.492 8.003 -0.511 RESID 17 (K): N 118.546 118.546 118.924 -0.378 RESID 17 (K): HA 4.117 4.117 4.145 -0.028 RESID 17 (K): C 178.976 178.976 177.782 1.194 RESID 17 (K): CA 58.837 58.837 58.566 0.271 RESID 17 (K): CB 32.538 32.538 32.428 0.110 RESID 17 (K): H 7.720 7.720 7.459 0.261 RESID 18 (V): N 118.376 118.376 119.023 -0.647 RESID 18 (V): HA 3.711 3.711 3.857 -0.146 RESID 18 (V): C 178.765 178.765 178.521 0.244 RESID 18 (V): CA 66.237 66.237 65.203 1.034 RESID 18 (V): CB 31.682 31.682 31.569 0.113 RESID 18 (V): H 8.754 8.754 7.711 1.043 RESID 19 (K): N 118.817 118.817 118.937 -0.120 RESID 19 (K): HA 4.078 4.078 3.972 0.106 RESID 19 (K): C 178.049 178.049 177.792 0.257 RESID 19 (K): CA 59.731 59.731 59.360 0.371 RESID 19 (K): CB 32.523 32.523 32.068 0.455 RESID 19 (K): H 8.299 8.299 8.524 -0.225 RESID 20 (A): N 119.656 119.656 118.797 0.859 RESID 20 (A): HA 4.347 4.347 4.353 -0.006 RESID 20 (A): C 178.532 178.532 178.427 0.105 RESID 20 (A): CA 52.853 52.853 52.827 0.026 RESID 20 (A): CB 18.832 18.832 18.873 -0.041 RESID 20 (A): H 7.425 7.425 7.466 -0.041 RESID 21 (L): N 118.594 118.594 119.348 -0.754 RESID 21 (L): HA 4.297 4.297 4.106 0.191 RESID 21 (L): C 177.784 177.784 177.583 0.201 RESID 21 (L): CA 55.750 55.750 56.539 -0.789 RESID 21 (L): CB 42.898 42.898 42.773 0.125 RESID 21 (L): H 7.508 7.508 7.857 -0.349 RESID 22 (G): N 106.650 106.650 104.238 2.412 RESID 22 (G): C 173.605 173.605 172.025 1.580 RESID 22 (G): CA 45.330 45.330 44.618 0.712 RESID 22 (G): H 7.814 7.814 7.742 0.072 RESID 23 (G): N 108.011 108.011 106.416 1.595 RESID 23 (G): C 174.061 174.061 172.913 1.148 RESID 23 (G): CA 44.772 44.772 45.590 -0.818 RESID 23 (G): H 8.139 8.139 8.134 0.005 RESID 24 (G): N 107.826 107.826 108.265 -0.439 RESID 24 (G): C 175.046 175.046 174.404 0.642 RESID 24 (G): CA 44.422 44.422 44.619 -0.197 RESID 24 (G): H 8.497 8.497 8.443 0.054 RESID 25 (G): N 108.830 108.830 111.354 -2.524 RESID 25 (G): C 176.272 176.272 175.296 0.976 RESID 25 (G): CA 47.101 47.101 44.811 2.290 RESID 25 (G): H 8.616 8.616 8.015 0.601 RESID 26 (R): N 123.109 123.109 123.714 -0.605 RESID 26 (R): HA 4.283 4.283 4.148 0.135 RESID 26 (R): C 177.848 177.848 177.263 0.585 RESID 26 (R): CA 57.663 57.663 58.274 -0.611 RESID 26 (R): CB 29.811 29.811 29.497 0.314 RESID 26 (R): H 8.770 8.770 8.658 0.112 RESID 27 (I): N 118.104 118.104 119.508 -1.404 RESID 27 (I): HA 3.787 3.787 3.869 -0.082 RESID 27 (I): C 177.473 177.473 177.564 -0.091 RESID 27 (I): CA 63.036 63.036 64.037 -1.000 RESID 27 (I): CB 36.664 36.664 37.594 -0.930 RESID 27 (I): H 7.708 7.708 7.775 -0.067 RESID 28 (E): N 119.934 119.934 120.848 -0.914 RESID 28 (E): HA 3.954 3.954 3.829 0.125 RESID 28 (E): C 179.514 179.514 178.306 1.208 RESID 28 (E): CA 59.450 59.450 60.059 -0.609 RESID 28 (E): CB 29.600 29.600 29.523 0.077 RESID 28 (E): H 7.872 7.872 7.954 -0.082 RESID 29 (E): N 118.134 118.134 119.424 -1.290 RESID 29 (E): HA 4.028 4.028 4.087 -0.059 RESID 29 (E): C 179.182 179.182 179.246 -0.064 RESID 29 (E): CA 59.173 59.173 59.125 0.048 RESID 29 (E): CB 29.503 29.503 29.445 0.058 RESID 29 (E): H 8.166 8.166 7.629 0.537 RESID 30 (L): N 120.242 120.242 117.584 2.658 RESID 30 (L): HA 4.028 4.028 4.093 -0.065 RESID 30 (L): C 178.796 178.796 178.514 0.282 RESID 30 (L): CA 57.654 57.654 56.886 0.768 RESID 30 (L): CB 41.629 41.629 41.922 -0.293 RESID 30 (L): H 7.695 7.695 7.463 0.232 RESID 31 (K): N 120.506 120.506 119.514 0.992 RESID 31 (K): HA 3.532 3.532 4.101 -0.569 RESID 31 (K): C 178.919 178.919 178.188 0.731 RESID 31 (K): CA 60.240 60.240 59.022 1.218 RESID 31 (K): CB 32.015 32.015 32.435 -0.420 RESID 31 (K): H 8.561 8.561 7.675 0.886 RESID 32 (K): N 118.566 118.566 118.994 -0.428 RESID 32 (K): C 179.392 179.392 178.787 0.605 RESID 32 (K): CA 59.356 59.356 59.873 -0.517 RESID 32 (K): CB 32.117 32.117 32.391 -0.274 RESID 32 (K): H 7.699 7.699 7.519 0.180 RESID 33 (K): N 118.964 118.964 118.350 0.614 RESID 33 (K): HA 4.117 4.117 3.996 0.121 RESID 33 (K): C 178.355 178.355 178.717 -0.362 RESID 33 (K): CA 58.633 58.633 59.411 -0.778 RESID 33 (K): CB 31.904 31.904 32.294 -0.390 RESID 33 (K): H 7.752 7.752 7.667 0.085 RESID 34 (C): N 119.956 119.956 118.043 1.913 RESID 34 (C): HA 3.967 3.967 4.103 -0.136 RESID 34 (C): C 175.521 175.521 176.902 -1.381 RESID 34 (C): CA 60.987 60.987 62.784 -1.797 RESID 34 (C): CB 36.600 36.600 26.673 9.927 RESID 34 (C): H 8.393 8.393 7.524 0.869 RESID 35 (E): N 120.327 120.327 120.128 0.199 RESID 35 (E): HA 3.891 3.891 3.910 -0.019 RESID 35 (E): C 179.684 179.684 178.678 1.006 RESID 35 (E): CA 60.059 60.059 59.272 0.787 RESID 35 (E): CB 29.718 29.718 28.636 1.082 RESID 35 (E): H 8.558 8.558 7.813 0.745 RESID 36 (E): N 120.190 120.190 119.970 0.220 RESID 36 (E): HA 4.051 4.051 3.972 0.079 RESID 36 (E): C 179.408 179.408 179.050 0.358 RESID 36 (E): CA 59.148 59.148 58.901 0.246 RESID 36 (E): CB 29.766 29.766 29.696 0.070 RESID 36 (E): H 8.038 8.038 7.612 0.426 RESID 37 (L): N 121.102 121.102 119.865 1.237 RESID 37 (L): HA 4.079 4.079 4.116 -0.037 RESID 37 (L): C 178.279 178.279 178.377 -0.098 RESID 37 (L): CA 57.803 57.803 57.643 0.160 RESID 37 (L): CB 41.502 41.502 41.760 -0.258 RESID 37 (L): H 8.065 8.065 7.480 0.585 RESID 38 (K): N 119.980 119.980 118.983 0.997 RESID 38 (K): HA 3.851 3.851 3.969 -0.118 RESID 38 (K): C 178.919 178.919 179.155 -0.236 RESID 38 (K): CA 60.794 60.794 59.475 1.319 RESID 38 (K): CB 32.863 32.863 32.266 0.598 RESID 38 (K): H 8.741 8.741 7.834 0.907 RESID 39 (K): N 118.307 118.307 117.341 0.966 RESID 39 (K): HA 4.125 4.125 4.205 -0.080 RESID 39 (K): C 178.622 178.622 178.610 0.012 RESID 39 (K): CA 58.993 58.993 59.136 -0.143 RESID 39 (K): CB 32.097 32.097 31.664 0.433 RESID 39 (K): H 7.584 7.584 7.705 -0.121 RESID 40 (K): N 118.826 118.826 119.592 -0.766 RESID 40 (K): HA 4.069 4.069 4.132 -0.063 RESID 40 (K): C 179.802 179.802 178.961 0.841 RESID 40 (K): CA 59.322 59.322 58.758 0.563 RESID 40 (K): CB 32.505 32.505 32.398 0.107 RESID 40 (K): H 7.945 7.945 7.370 0.575 RESID 41 (I): N 118.958 118.958 117.994 0.964 RESID 41 (I): HA 3.659 3.659 3.818 -0.159 RESID 41 (I): C 178.146 178.146 176.952 1.194 RESID 41 (I): CA 65.037 65.037 64.123 0.914 RESID 41 (I): CB 37.950 37.950 38.074 -0.124 RESID 41 (I): H 8.369 8.369 7.995 0.374 RESID 42 (E): N 120.331 120.331 116.397 3.934 RESID 42 (E): HA 4.094 4.094 4.065 0.029 RESID 42 (E): C 178.697 178.697 177.658 1.039 RESID 42 (E): CA 58.927 58.927 58.454 0.473 RESID 42 (E): CB 29.399 29.399 30.147 -0.748 RESID 42 (E): H 7.805 7.805 7.581 0.224 RESID 43 (E): N 117.120 117.120 116.682 0.438 RESID 43 (E): HA 4.291 4.291 4.171 0.120 RESID 43 (E): C 177.551 177.551 177.531 0.020 RESID 43 (E): CA 56.800 56.800 57.004 -0.204 RESID 43 (E): CB 29.931 29.931 29.728 0.203 RESID 43 (E): H 7.701 7.701 7.635 0.066 RESID 44 (L): N 120.940 120.940 120.730 0.210 RESID 44 (L): HA 4.251 4.251 4.084 0.167 RESID 44 (L): C 178.596 178.596 176.977 1.619 RESID 44 (L): CA 56.448 56.448 55.563 0.885 RESID 44 (L): CB 42.519 42.519 42.617 -0.098 RESID 44 (L): H 7.581 7.581 7.344 0.237 RESID 45 (G): N 108.689 108.689 108.190 0.499 RESID 45 (G): C 174.853 174.853 174.663 0.190 RESID 45 (G): CA 46.233 46.233 44.966 1.267 RESID 45 (G): H 8.232 8.232 8.578 -0.346 RESID 46 (G): N 108.029 108.029 109.464 -1.435 RESID 46 (G): C 174.351 174.351 174.170 0.181 RESID 46 (G): CA 45.105 45.105 45.077 0.028 RESID 46 (G): H 8.176 8.176 8.098 0.078 RESID 47 (G): N 108.183 108.183 107.565 0.618 RESID 47 (G): C 174.671 174.671 174.832 -0.161 RESID 47 (G): CA 45.254 45.254 44.693 0.561 RESID 47 (G): H 8.290 8.290 8.256 0.034 RESID 48 (G): N 108.616 108.616 109.882 -1.266 RESID 48 (G): C 174.321 174.321 176.546 -2.225 RESID 48 (G): CA 45.192 45.192 46.254 -1.062 RESID 48 (G): H 8.027 8.027 8.259 -0.232 RESID 49 (E): N 121.057 121.057 123.876 -2.819 RESID 49 (E): HA 4.425 4.425 4.204 0.221 RESID 49 (E): C 177.072 177.072 178.273 -1.201 RESID 49 (E): CA 56.330 56.330 58.252 -1.922 RESID 49 (E): CB 29.602 29.602 29.899 -0.297 RESID 49 (E): H 8.486 8.486 8.235 0.251 RESID 50 (V): N 122.122 122.122 118.861 3.261 RESID 50 (V): HA 3.792 3.792 3.658 0.134 RESID 50 (V): C 176.774 176.774 177.550 -0.776 RESID 50 (V): CA 64.864 64.864 65.154 -0.290 RESID 50 (V): CB 32.179 32.179 31.575 0.604 RESID 50 (V): H 8.095 8.095 7.329 0.766 RESID 51 (K): N 120.602 120.602 119.309 1.293 RESID 51 (K): HA 4.195 4.195 4.040 0.155 RESID 51 (K): C 178.530 178.530 178.135 0.395 RESID 51 (K): CA 59.348 59.348 59.094 0.253 RESID 51 (K): CB 32.265 32.265 32.305 -0.040 RESID 51 (K): H 8.268 8.268 7.508 0.760 RESID 52 (K): N 117.547 117.547 120.028 -2.481 RESID 52 (K): HA 4.162 4.162 4.088 0.074 RESID 52 (K): C 179.132 179.132 179.106 0.026 RESID 52 (K): CA 58.811 58.811 59.213 -0.402 RESID 52 (K): CB 32.054 32.054 32.410 -0.356 RESID 52 (K): H 7.595 7.595 7.584 0.011 RESID 53 (V): N 119.190 119.190 119.630 -0.440 RESID 53 (V): HA 3.767 3.767 3.665 0.102 RESID 53 (V): C 177.933 177.933 177.734 0.199 RESID 53 (V): CA 66.065 66.065 66.150 -0.085 RESID 53 (V): CB 31.248 31.248 30.857 0.391 RESID 53 (V): H 7.597 7.597 7.683 -0.086 RESID 54 (E): N 120.226 120.226 119.508 0.718 RESID 54 (E): HA 3.833 3.833 4.035 -0.202 RESID 54 (E): C 179.352 179.352 178.646 0.706 RESID 54 (E): CA 59.153 59.153 59.670 -0.517 RESID 54 (E): CB 29.224 29.224 29.363 -0.139 RESID 54 (E): H 8.609 8.609 7.752 0.857 RESID 55 (E): N 119.148 119.148 119.224 -0.076 RESID 55 (E): HA 4.084 4.084 4.125 -0.041 RESID 55 (E): C 179.084 179.084 178.792 0.292 RESID 55 (E): CA 59.295 59.295 58.976 0.319 RESID 55 (E): CB 29.361 29.361 29.715 -0.354 RESID 55 (E): H 7.713 7.713 7.996 -0.283 RESID 56 (E): N 120.301 120.301 118.923 1.378 RESID 56 (E): HA 4.079 4.079 4.143 -0.064 RESID 56 (E): C 179.773 179.773 179.165 0.608 RESID 56 (E): CA 59.528 59.528 59.237 0.291 RESID 56 (E): CB 30.162 30.162 29.756 0.406 RESID 56 (E): H 7.899 7.899 7.556 0.343 RESID 57 (V): N 121.536 121.536 118.757 2.779 RESID 57 (V): HA 3.540 3.540 3.894 -0.354 RESID 57 (V): C 176.984 176.984 177.775 -0.791 RESID 57 (V): CA 66.734 66.734 65.506 1.228 RESID 57 (V): CB 31.425 31.425 31.173 0.252 RESID 57 (V): H 8.652 8.652 7.481 1.171 RESID 58 (K): N 120.219 120.219 120.150 0.069 RESID 58 (K): HA 4.199 4.199 4.091 0.108 RESID 58 (K): C 178.972 178.972 178.641 0.331 RESID 58 (K): CA 59.357 59.357 59.596 -0.239 RESID 58 (K): CB 32.186 32.186 32.138 0.048 RESID 58 (K): H 7.791 7.791 7.427 0.364 RESID 59 (K): N 118.252 118.252 119.615 -1.363 RESID 59 (K): HA 4.069 4.069 4.161 -0.092 RESID 59 (K): C 179.180 179.180 178.489 0.691 RESID 59 (K): CA 59.285 59.285 58.993 0.292 RESID 59 (K): CB 32.345 32.345 32.336 0.010 RESID 59 (K): H 7.849 7.849 7.529 0.320 RESID 60 (L): N 121.243 121.243 119.706 1.537 RESID 60 (L): HA 4.242 4.242 4.151 0.091 RESID 60 (L): C 178.413 178.413 178.110 0.303 RESID 60 (L): CA 57.798 57.798 57.191 0.606 RESID 60 (L): CB 41.150 41.150 42.193 -1.043 RESID 60 (L): H 7.825 7.825 7.558 0.267 RESID 61 (E): N 118.844 118.844 120.143 -1.299 RESID 61 (E): HA 3.800 3.800 3.933 -0.133 RESID 61 (E): C 179.078 179.078 178.586 0.492 RESID 61 (E): CA 60.104 60.104 60.017 0.087 RESID 61 (E): CB 29.864 29.864 29.641 0.223 RESID 61 (E): H 8.582 8.582 7.719 0.863 RESID 62 (E): N 117.659 117.659 118.745 -1.086 RESID 62 (E): HA 3.990 3.990 4.057 -0.067 RESID 62 (E): C 178.847 178.847 178.916 -0.069 RESID 62 (E): CA 59.067 59.067 58.922 0.145 RESID 62 (E): CB 29.440 29.440 29.642 -0.202 RESID 62 (E): H 8.032 8.032 7.644 0.388 RESID 63 (E): N 119.290 119.290 119.153 0.137 RESID 63 (E): HA 4.012 4.012 4.070 -0.058 RESID 63 (E): C 179.784 179.784 179.459 0.325 RESID 63 (E): CA 59.300 59.300 59.463 -0.163 RESID 63 (E): CB 29.728 29.728 29.539 0.189 RESID 63 (E): H 7.958 7.958 7.486 0.472 RESID 64 (I): N 118.453 118.453 118.920 -0.467 RESID 64 (I): HA 3.711 3.711 3.816 -0.105 RESID 64 (I): C 177.655 177.655 177.278 0.377 RESID 64 (I): CA 64.256 64.256 63.888 0.368 RESID 64 (I): CB 38.002 38.002 37.574 0.428 RESID 64 (I): H 8.160 8.160 7.550 0.610 RESID 65 (K): N 118.871 118.871 118.305 0.566 RESID 65 (K): HA 4.111 4.111 4.154 -0.043 RESID 65 (K): C 177.076 177.076 177.513 -0.437 RESID 65 (K): CA 58.421 58.421 58.311 0.110 RESID 65 (K): CB 32.639 32.639 32.303 0.336 RESID 65 (K): H 7.664 7.664 7.610 0.054 RESID 66 (K): N 116.944 116.944 118.052 -1.108 RESID 66 (K): HA 4.320 4.320 4.095 0.225 RESID 66 (K): C 175.897 175.897 177.437 -1.540 RESID 66 (K): CA 56.352 56.352 58.328 -1.976 RESID 66 (K): CB 33.024 33.024 32.835 0.189 RESID 66 (K): H 7.246 7.246 7.667 -0.421 N HA C CA CB H RESID 4 (V): -1.603 -0.063 -0.531 0.812 -0.225 -0.209 RESID 5 (K): 1.267 -0.202 -0.326 -0.662 -0.575 -0.542 RESID 6 (A): -0.853 -0.024 1.674 0.572 -0.172 -0.184 RESID 7 (L): 0.098 0.172 -0.088 0.480 -0.006 0.198 RESID 8 (E): 2.159 -0.158 1.049 0.288 0.313 0.595 RESID 9 (E): -0.206 -0.099 1.062 0.741 0.314 0.185 RESID 10 (K): 0.684 0.086 0.304 0.014 -0.419 0.551 RESID 11 (V): 1.381 0.192 -0.289 0.244 -0.483 1.031 RESID 12 (K): 2.957 0.183 0.515 -0.179 -0.377 0.411 RESID 13 (A): 0.980 -0.256 1.728 0.690 -0.620 0.112 RESID 14 (L): 0.367 0.061 -0.321 0.366 -0.598 0.546 RESID 15 (E): 1.351 -0.296 -0.436 -0.194 -0.760 0.867 RESID 16 (E): -2.474 0.019 0.018 0.361 0.056 -0.511 RESID 17 (K): -0.378 -0.028 1.194 0.271 0.110 0.261 RESID 18 (V): -0.647 -0.146 0.244 1.034 0.113 1.043 RESID 19 (K): -0.120 0.106 0.257 0.371 0.455 -0.225 RESID 20 (A): 0.859 -0.006 0.105 0.026 -0.041 -0.041 RESID 21 (L): -0.754 0.191 0.201 -0.789 0.125 -0.349 RESID 22 (G): 2.412 ----- 1.580 0.712 ----- 0.072 RESID 23 (G): 1.595 ----- 1.148 -0.818 ----- 0.005 RESID 24 (G): -0.439 ----- 0.642 -0.197 ----- 0.054 RESID 25 (G): -2.524 ----- 0.976 2.290 ----- 0.601 RESID 26 (R): -0.605 0.135 0.585 -0.611 0.314 0.112 RESID 27 (I): -1.404 -0.082 -0.091 -1.000 -0.930 -0.067 RESID 28 (E): -0.914 0.125 1.208 -0.609 0.077 -0.082 RESID 29 (E): -1.290 -0.059 -0.064 0.048 0.058 0.537 RESID 30 (L): 2.658 -0.065 0.282 0.768 -0.293 0.232 RESID 31 (K): 0.992 -0.569 0.731 1.218 -0.420 0.886 RESID 32 (K): -0.428 ----- 0.605 -0.517 -0.274 0.180 RESID 33 (K): 0.614 0.121 -0.362 -0.778 -0.390 0.085 RESID 34 (C): 1.913 -0.136 -1.381 -1.797 9.927 0.869 RESID 35 (E): 0.199 -0.019 1.006 0.787 1.082 0.745 RESID 36 (E): 0.220 0.079 0.358 0.246 0.070 0.426 RESID 37 (L): 1.237 -0.037 -0.098 0.160 -0.258 0.585 RESID 38 (K): 0.997 -0.118 -0.236 1.319 0.598 0.907 RESID 39 (K): 0.966 -0.080 0.012 -0.143 0.433 -0.121 RESID 40 (K): -0.766 -0.063 0.841 0.563 0.107 0.575 RESID 41 (I): 0.964 -0.159 1.194 0.914 -0.124 0.374 RESID 42 (E): 3.934 0.029 1.039 0.473 -0.748 0.224 RESID 43 (E): 0.438 0.120 0.020 -0.204 0.203 0.066 RESID 44 (L): 0.210 0.167 1.619 0.885 -0.098 0.237 RESID 45 (G): 0.499 ----- 0.190 1.267 ----- -0.346 RESID 46 (G): -1.435 ----- 0.181 0.028 ----- 0.078 RESID 47 (G): 0.618 ----- -0.161 0.561 ----- 0.034 RESID 48 (G): -1.266 ----- -2.225 -1.062 ----- -0.232 RESID 49 (E): -2.819 0.221 -1.201 -1.922 -0.297 0.251 RESID 50 (V): 3.261 0.134 -0.776 -0.290 0.604 0.766 RESID 51 (K): 1.293 0.155 0.395 0.253 -0.040 0.760 RESID 52 (K): -2.481 0.074 0.026 -0.402 -0.356 0.011 RESID 53 (V): -0.440 0.102 0.199 -0.085 0.391 -0.086 RESID 54 (E): 0.718 -0.202 0.706 -0.517 -0.139 0.857 RESID 55 (E): -0.076 -0.041 0.292 0.319 -0.354 -0.283 RESID 56 (E): 1.378 -0.064 0.608 0.291 0.406 0.343 RESID 57 (V): 2.779 -0.354 -0.791 1.228 0.252 1.171 RESID 58 (K): 0.069 0.108 0.331 -0.239 0.048 0.364 RESID 59 (K): -1.363 -0.092 0.691 0.292 0.010 0.320 RESID 60 (L): 1.537 0.091 0.303 0.606 -1.043 0.267 RESID 61 (E): -1.299 -0.133 0.492 0.087 0.223 0.863 RESID 62 (E): -1.086 -0.067 -0.069 0.145 -0.202 0.388 RESID 63 (E): 0.137 -0.058 0.325 -0.163 0.189 0.472 RESID 64 (I): -0.467 -0.105 0.377 0.368 0.428 0.610 RESID 65 (K): 0.566 -0.043 -0.437 0.110 0.336 0.054 RESID 66 (K): -1.108 0.225 -1.540 -1.976 0.189 -0.421 DATA CS_STAT_INFO N RMS: 1.460 ppm Count: 63 Average Difference: -0.239 +/- 1.452 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 71 Average Difference: -0.017 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 0.820 ppm Count: 64 Average Difference: -0.273 +/- 0.779 ppm DATA CS_STAT_INFO CA RMS: 0.786 ppm Count: 64 Average Difference: -0.131 +/- 0.781 ppm DATA CS_STAT_INFO CB RMS: 1.388 ppm Count: 56 Average Difference: -0.126 +/- 1.394 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 64 Average Difference: -0.262 +/- 0.429 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.246 4.246 4.321 -0.075 RESID 3 (R): C 178.379 178.379 177.171 1.208 RESID 3 (R): CA 58.367 58.367 57.369 0.998 RESID 3 (R): CB 30.691 30.691 30.654 0.037 RESID 3 (R): H 7.905 7.905 8.067 -0.162 RESID 4 (V): N 118.966 118.966 121.321 -2.355 RESID 4 (V): HA 3.803 3.803 3.846 -0.043 RESID 4 (V): C 176.968 176.968 176.808 0.160 RESID 4 (V): CA 65.441 65.441 64.384 1.057 RESID 4 (V): CB 31.710 31.710 31.542 0.168 RESID 4 (V): H 8.070 8.070 8.247 -0.177 RESID 5 (K): N 122.058 122.058 118.116 3.942 RESID 5 (K): HA 4.154 4.154 4.046 0.108 RESID 5 (K): C 178.553 178.553 178.813 -0.260 RESID 5 (K): CA 58.712 58.712 59.419 -0.707 RESID 5 (K): CB 31.788 31.788 32.128 -0.340 RESID 5 (K): H 7.798 7.798 8.439 -0.641 RESID 6 (A): N 119.955 119.955 121.306 -1.351 RESID 6 (A): HA 4.198 4.198 4.213 -0.015 RESID 6 (A): C 180.974 180.974 179.266 1.708 RESID 6 (A): CA 54.850 54.850 54.356 0.494 RESID 6 (A): CB 17.995 17.995 18.422 -0.427 RESID 6 (A): H 7.928 7.928 7.448 0.480 RESID 7 (L): N 119.211 119.211 118.532 0.679 RESID 7 (L): HA 4.124 4.124 4.009 0.115 RESID 7 (L): C 178.353 178.353 178.309 0.044 RESID 7 (L): CA 57.658 57.658 57.400 0.258 RESID 7 (L): CB 41.971 41.971 41.957 0.014 RESID 7 (L): H 7.594 7.594 7.381 0.213 RESID 8 (E): N 120.258 120.258 117.525 2.733 RESID 8 (E): HA 3.846 3.846 4.028 -0.182 RESID 8 (E): C 179.546 179.546 178.408 1.138 RESID 8 (E): CA 60.006 60.006 59.469 0.537 RESID 8 (E): CB 29.683 29.683 29.450 0.233 RESID 8 (E): H 8.382 8.382 7.916 0.466 RESID 9 (E): N 118.584 118.584 118.752 -0.168 RESID 9 (E): HA 4.039 4.039 4.140 -0.101 RESID 9 (E): C 179.635 179.635 178.583 1.052 RESID 9 (E): CA 59.235 59.235 58.548 0.687 RESID 9 (E): CB 29.358 29.358 29.120 0.238 RESID 9 (E): H 7.908 7.908 7.640 0.268 RESID 10 (K): N 120.956 120.956 120.346 0.610 RESID 10 (K): HA 4.190 4.190 4.113 0.077 RESID 10 (K): C 179.395 179.395 178.991 0.404 RESID 10 (K): CA 59.231 59.231 59.369 -0.138 RESID 10 (K): CB 32.211 32.211 32.641 -0.430 RESID 10 (K): H 8.009 8.009 7.403 0.606 RESID 11 (V): N 119.577 119.577 117.493 2.084 RESID 11 (V): HA 3.844 3.844 3.760 0.084 RESID 11 (V): C 177.078 177.078 177.544 -0.466 RESID 11 (V): CA 66.407 66.407 65.976 0.431 RESID 11 (V): CB 31.252 31.252 31.312 -0.060 RESID 11 (V): H 8.488 8.488 7.471 1.017 RESID 12 (K): N 122.864 122.864 120.189 2.675 RESID 12 (K): HA 4.189 4.189 3.944 0.245 RESID 12 (K): C 178.755 178.755 178.539 0.216 RESID 12 (K): CA 59.375 59.375 59.812 -0.437 RESID 12 (K): CB 31.991 31.991 32.205 -0.214 RESID 12 (K): H 7.944 7.944 7.595 0.349 RESID 13 (A): N 121.202 121.202 120.614 0.588 RESID 13 (A): HA 4.209 4.209 4.282 -0.073 RESID 13 (A): C 181.060 181.060 179.391 1.669 RESID 13 (A): CA 54.710 54.710 54.243 0.466 RESID 13 (A): CB 17.861 17.861 18.434 -0.573 RESID 13 (A): H 7.563 7.563 7.469 0.094 RESID 14 (L): N 120.014 120.014 119.582 0.432 RESID 14 (L): HA 4.072 4.072 4.014 0.058 RESID 14 (L): C 177.862 177.862 178.240 -0.378 RESID 14 (L): CA 57.864 57.864 57.340 0.524 RESID 14 (L): CB 41.539 41.539 42.071 -0.532 RESID 14 (L): H 8.087 8.087 7.504 0.583 RESID 15 (E): N 121.644 121.644 119.968 1.676 RESID 15 (E): HA 3.692 3.692 4.012 -0.320 RESID 15 (E): C 177.819 177.819 178.343 -0.524 RESID 15 (E): CA 59.239 59.239 59.151 0.088 RESID 15 (E): CB 28.865 28.865 29.640 -0.775 RESID 15 (E): H 8.542 8.542 7.636 0.906 RESID 16 (E): N 116.016 116.016 118.519 -2.503 RESID 16 (E): HA 3.955 3.955 3.980 -0.025 RESID 16 (E): C 179.159 179.159 178.974 0.185 RESID 16 (E): CA 59.324 59.324 59.198 0.126 RESID 16 (E): CB 29.060 29.060 29.197 -0.137 RESID 16 (E): H 7.492 7.492 7.844 -0.352 RESID 17 (K): N 118.546 118.546 117.934 0.612 RESID 17 (K): HA 4.117 4.117 4.178 -0.061 RESID 17 (K): C 178.976 178.976 178.365 0.611 RESID 17 (K): CA 58.837 58.837 58.357 0.480 RESID 17 (K): CB 32.538 32.538 32.330 0.208 RESID 17 (K): H 7.720 7.720 7.546 0.174 RESID 18 (V): N 118.376 118.376 119.292 -0.916 RESID 18 (V): HA 3.711 3.711 3.830 -0.119 RESID 18 (V): C 178.765 178.765 178.369 0.396 RESID 18 (V): CA 66.237 66.237 65.414 0.823 RESID 18 (V): CB 31.682 31.682 31.429 0.253 RESID 18 (V): H 8.754 8.754 7.658 1.096 RESID 19 (K): N 118.817 118.817 119.866 -1.049 RESID 19 (K): HA 4.078 4.078 3.999 0.079 RESID 19 (K): C 178.049 178.049 178.114 -0.065 RESID 19 (K): CA 59.731 59.731 59.208 0.523 RESID 19 (K): CB 32.523 32.523 31.870 0.653 RESID 19 (K): H 8.299 8.299 8.457 -0.158 RESID 20 (A): N 119.656 119.656 119.063 0.593 RESID 20 (A): HA 4.347 4.347 4.344 0.003 RESID 20 (A): C 178.532 178.532 177.972 0.560 RESID 20 (A): CA 52.853 52.853 52.465 0.389 RESID 20 (A): CB 18.832 18.832 19.541 -0.709 RESID 20 (A): H 7.425 7.425 7.809 -0.384 RESID 21 (L): N 118.594 118.594 118.093 0.501 RESID 21 (L): HA 4.297 4.297 4.696 -0.399 RESID 21 (L): C 177.784 177.784 176.421 1.363 RESID 21 (L): CA 55.750 55.750 54.382 1.368 RESID 21 (L): CB 42.898 42.898 43.334 -0.436 RESID 21 (L): H 7.508 7.508 7.610 -0.102 RESID 22 (G): N 106.650 106.650 105.391 1.259 RESID 22 (G): C 173.605 173.605 173.167 0.438 RESID 22 (G): CA 45.330 45.330 44.947 0.383 RESID 22 (G): H 7.814 7.814 8.304 -0.490 RESID 23 (G): N 108.011 108.011 107.617 0.394 RESID 23 (G): C 174.061 174.061 173.094 0.967 RESID 23 (G): CA 44.772 44.772 45.208 -0.436 RESID 23 (G): H 8.139 8.139 8.409 -0.270 RESID 24 (G): N 107.826 107.826 106.255 1.571 RESID 24 (G): C 175.046 175.046 173.999 1.047 RESID 24 (G): CA 44.422 44.422 44.998 -0.576 RESID 24 (G): H 8.497 8.497 8.217 0.280 RESID 25 (G): N 108.830 108.830 109.937 -1.107 RESID 25 (G): C 176.272 176.272 176.025 0.247 RESID 25 (G): CA 47.101 47.101 45.477 1.624 RESID 25 (G): H 8.616 8.616 8.134 0.482 RESID 26 (R): N 123.109 123.109 124.264 -1.155 RESID 26 (R): HA 4.283 4.283 4.093 0.190 RESID 26 (R): C 177.848 177.848 178.581 -0.733 RESID 26 (R): CA 57.663 57.663 58.097 -0.434 RESID 26 (R): CB 29.811 29.811 30.017 -0.206 RESID 26 (R): H 8.770 8.770 8.147 0.623 RESID 27 (I): N 118.104 118.104 119.059 -0.955 RESID 27 (I): HA 3.787 3.787 3.665 0.122 RESID 27 (I): C 177.473 177.473 177.634 -0.161 RESID 27 (I): CA 63.036 63.036 64.975 -1.939 RESID 27 (I): CB 36.664 36.664 37.462 -0.798 RESID 27 (I): H 7.708 7.708 8.470 -0.762 RESID 28 (E): N 119.934 119.934 119.329 0.605 RESID 28 (E): HA 3.954 3.954 3.873 0.081 RESID 28 (E): C 179.514 179.514 178.851 0.663 RESID 28 (E): CA 59.450 59.450 60.034 -0.584 RESID 28 (E): CB 29.600 29.600 29.106 0.494 RESID 28 (E): H 7.872 7.872 8.229 -0.357 RESID 29 (E): N 118.134 118.134 119.618 -1.484 RESID 29 (E): HA 4.028 4.028 4.074 -0.046 RESID 29 (E): C 179.182 179.182 179.094 0.088 RESID 29 (E): CA 59.173 59.173 59.245 -0.071 RESID 29 (E): CB 29.503 29.503 29.423 0.080 RESID 29 (E): H 8.166 8.166 7.539 0.627 RESID 30 (L): N 120.242 120.242 117.644 2.598 RESID 30 (L): HA 4.028 4.028 4.014 0.014 RESID 30 (L): C 178.796 178.796 178.691 0.105 RESID 30 (L): CA 57.654 57.654 57.375 0.279 RESID 30 (L): CB 41.629 41.629 41.759 -0.130 RESID 30 (L): H 7.695 7.695 7.584 0.111 RESID 31 (K): N 120.506 120.506 119.535 0.971 RESID 31 (K): HA 3.532 3.532 4.062 -0.530 RESID 31 (K): C 178.919 178.919 178.303 0.616 RESID 31 (K): CA 60.240 60.240 59.186 1.054 RESID 31 (K): CB 32.015 32.015 32.474 -0.459 RESID 31 (K): H 8.561 8.561 7.662 0.899 RESID 32 (K): N 118.566 118.566 119.066 -0.500 RESID 32 (K): C 179.392 179.392 179.046 0.346 RESID 32 (K): CA 59.356 59.356 59.782 -0.426 RESID 32 (K): CB 32.117 32.117 32.203 -0.085 RESID 32 (K): H 7.699 7.699 7.502 0.197 RESID 33 (K): N 118.964 118.964 118.885 0.079 RESID 33 (K): HA 4.117 4.117 4.206 -0.089 RESID 33 (K): C 178.355 178.355 178.846 -0.491 RESID 33 (K): CA 58.633 58.633 59.082 -0.449 RESID 33 (K): CB 31.904 31.904 32.435 -0.531 RESID 33 (K): H 7.752 7.752 7.557 0.195 RESID 34 (C): N 119.956 119.956 118.200 1.756 RESID 34 (C): HA 3.967 3.967 4.085 -0.118 RESID 34 (C): C 175.521 175.521 176.920 -1.399 RESID 34 (C): CA 60.987 60.987 63.029 -2.042 RESID 34 (C): CB 36.600 36.600 26.509 10.091 RESID 34 (C): H 8.393 8.393 7.775 0.618 RESID 35 (E): N 120.327 120.327 119.696 0.631 RESID 35 (E): HA 3.891 3.891 3.909 -0.018 RESID 35 (E): C 179.684 179.684 178.553 1.131 RESID 35 (E): CA 60.059 60.059 59.455 0.604 RESID 35 (E): CB 29.718 29.718 28.950 0.769 RESID 35 (E): H 8.558 8.558 7.803 0.755 RESID 36 (E): N 120.190 120.190 119.515 0.675 RESID 36 (E): HA 4.051 4.051 3.935 0.116 RESID 36 (E): C 179.408 179.408 179.008 0.400 RESID 36 (E): CA 59.148 59.148 58.788 0.360 RESID 36 (E): CB 29.766 29.766 28.964 0.802 RESID 36 (E): H 8.038 8.038 7.840 0.198 RESID 37 (L): N 121.102 121.102 120.500 0.602 RESID 37 (L): HA 4.079 4.079 4.150 -0.071 RESID 37 (L): C 178.279 178.279 178.192 0.087 RESID 37 (L): CA 57.803 57.803 57.348 0.455 RESID 37 (L): CB 41.502 41.502 41.837 -0.335 RESID 37 (L): H 8.065 8.065 7.509 0.556 RESID 38 (K): N 119.980 119.980 119.096 0.884 RESID 38 (K): HA 3.851 3.851 3.911 -0.060 RESID 38 (K): C 178.919 178.919 179.152 -0.233 RESID 38 (K): CA 60.794 60.794 59.737 1.057 RESID 38 (K): CB 32.863 32.863 32.242 0.621 RESID 38 (K): H 8.741 8.741 7.936 0.805 RESID 39 (K): N 118.307 118.307 117.291 1.016 RESID 39 (K): HA 4.125 4.125 3.929 0.196 RESID 39 (K): C 178.622 178.622 178.433 0.189 RESID 39 (K): CA 58.993 58.993 59.448 -0.455 RESID 39 (K): CB 32.097 32.097 31.583 0.514 RESID 39 (K): H 7.584 7.584 7.719 -0.135 RESID 40 (K): N 118.826 118.826 119.696 -0.870 RESID 40 (K): HA 4.069 4.069 4.119 -0.050 RESID 40 (K): C 179.802 179.802 178.998 0.804 RESID 40 (K): CA 59.322 59.322 58.849 0.473 RESID 40 (K): CB 32.505 32.505 32.364 0.141 RESID 40 (K): H 7.945 7.945 7.368 0.577 RESID 41 (I): N 118.958 118.958 118.001 0.957 RESID 41 (I): HA 3.659 3.659 3.826 -0.167 RESID 41 (I): C 178.146 178.146 176.974 1.172 RESID 41 (I): CA 65.037 65.037 64.010 1.027 RESID 41 (I): CB 37.950 37.950 37.897 0.053 RESID 41 (I): H 8.369 8.369 7.977 0.392 RESID 42 (E): N 120.331 120.331 117.130 3.201 RESID 42 (E): HA 4.094 4.094 4.125 -0.031 RESID 42 (E): C 178.697 178.697 177.438 1.259 RESID 42 (E): CA 58.927 58.927 58.647 0.280 RESID 42 (E): CB 29.399 29.399 30.237 -0.838 RESID 42 (E): H 7.805 7.805 7.611 0.194 RESID 43 (E): N 117.120 117.120 116.471 0.649 RESID 43 (E): HA 4.291 4.291 4.220 0.071 RESID 43 (E): C 177.551 177.551 177.597 -0.046 RESID 43 (E): CA 56.800 56.800 57.124 -0.324 RESID 43 (E): CB 29.931 29.931 29.759 0.171 RESID 43 (E): H 7.701 7.701 7.556 0.145 RESID 44 (L): N 120.940 120.940 121.229 -0.289 RESID 44 (L): HA 4.251 4.251 4.191 0.060 RESID 44 (L): C 178.596 178.596 176.783 1.813 RESID 44 (L): CA 56.448 56.448 55.181 1.267 RESID 44 (L): CB 42.519 42.519 42.761 -0.242 RESID 44 (L): H 7.581 7.581 7.288 0.293 RESID 45 (G): N 108.689 108.689 108.724 -0.035 RESID 45 (G): C 174.853 174.853 174.339 0.514 RESID 45 (G): CA 46.233 46.233 44.334 1.899 RESID 45 (G): H 8.232 8.232 8.278 -0.046 RESID 46 (G): N 108.029 108.029 108.752 -0.723 RESID 46 (G): C 174.351 174.351 174.307 0.044 RESID 46 (G): CA 45.105 45.105 44.527 0.578 RESID 46 (G): H 8.176 8.176 8.132 0.044 RESID 47 (G): N 108.183 108.183 108.508 -0.325 RESID 47 (G): C 174.671 174.671 174.469 0.202 RESID 47 (G): CA 45.254 45.254 44.843 0.411 RESID 47 (G): H 8.290 8.290 7.991 0.299 RESID 48 (G): N 108.616 108.616 109.222 -0.606 RESID 48 (G): C 174.321 174.321 176.150 -1.829 RESID 48 (G): CA 45.192 45.192 45.597 -0.405 RESID 48 (G): H 8.027 8.027 8.700 -0.673 RESID 49 (E): N 121.057 121.057 122.041 -0.984 RESID 49 (E): HA 4.425 4.425 4.133 0.292 RESID 49 (E): C 177.072 177.072 178.486 -1.414 RESID 49 (E): CA 56.330 56.330 58.522 -2.192 RESID 49 (E): CB 29.602 29.602 29.258 0.344 RESID 49 (E): H 8.486 8.486 8.540 -0.054 RESID 50 (V): N 122.122 122.122 118.316 3.806 RESID 50 (V): HA 3.792 3.792 3.646 0.146 RESID 50 (V): C 176.774 176.774 177.246 -0.472 RESID 50 (V): CA 64.864 64.864 65.489 -0.625 RESID 50 (V): CB 32.179 32.179 30.854 1.325 RESID 50 (V): H 8.095 8.095 8.147 -0.052 RESID 51 (K): N 120.602 120.602 118.318 2.284 RESID 51 (K): HA 4.195 4.195 4.077 0.118 RESID 51 (K): C 178.530 178.530 178.719 -0.189 RESID 51 (K): CA 59.348 59.348 58.359 0.989 RESID 51 (K): CB 32.265 32.265 31.733 0.531 RESID 51 (K): H 8.268 8.268 7.811 0.457 RESID 52 (K): N 117.547 117.547 120.414 -2.867 RESID 52 (K): HA 4.162 4.162 4.078 0.084 RESID 52 (K): C 179.132 179.132 179.290 -0.158 RESID 52 (K): CA 58.811 58.811 59.305 -0.494 RESID 52 (K): CB 32.054 32.054 32.241 -0.187 RESID 52 (K): H 7.595 7.595 7.738 -0.143 RESID 53 (V): N 119.190 119.190 118.709 0.481 RESID 53 (V): HA 3.767 3.767 3.913 -0.146 RESID 53 (V): C 177.933 177.933 177.813 0.120 RESID 53 (V): CA 66.065 66.065 65.842 0.223 RESID 53 (V): CB 31.248 31.248 31.572 -0.324 RESID 53 (V): H 7.597 7.597 7.774 -0.177 RESID 54 (E): N 120.226 120.226 119.047 1.179 RESID 54 (E): HA 3.833 3.833 3.985 -0.152 RESID 54 (E): C 179.352 179.352 178.440 0.912 RESID 54 (E): CA 59.153 59.153 59.438 -0.285 RESID 54 (E): CB 29.224 29.224 29.484 -0.260 RESID 54 (E): H 8.609 8.609 7.621 0.988 RESID 55 (E): N 119.148 119.148 119.025 0.123 RESID 55 (E): HA 4.084 4.084 4.141 -0.057 RESID 55 (E): C 179.084 179.084 178.813 0.271 RESID 55 (E): CA 59.295 59.295 58.939 0.356 RESID 55 (E): CB 29.361 29.361 29.722 -0.361 RESID 55 (E): H 7.713 7.713 7.843 -0.130 RESID 56 (E): N 120.301 120.301 119.320 0.981 RESID 56 (E): HA 4.079 4.079 4.127 -0.048 RESID 56 (E): C 179.773 179.773 179.213 0.560 RESID 56 (E): CA 59.528 59.528 59.282 0.246 RESID 56 (E): CB 30.162 30.162 29.635 0.527 RESID 56 (E): H 7.899 7.899 7.581 0.318 RESID 57 (V): N 121.536 121.536 118.401 3.135 RESID 57 (V): HA 3.540 3.540 3.769 -0.229 RESID 57 (V): C 176.984 176.984 177.382 -0.398 RESID 57 (V): CA 66.734 66.734 66.011 0.723 RESID 57 (V): CB 31.425 31.425 31.593 -0.168 RESID 57 (V): H 8.652 8.652 7.596 1.056 RESID 58 (K): N 120.219 120.219 120.079 0.140 RESID 58 (K): HA 4.199 4.199 4.073 0.126 RESID 58 (K): C 178.972 178.972 178.315 0.657 RESID 58 (K): CA 59.357 59.357 59.569 -0.212 RESID 58 (K): CB 32.186 32.186 32.151 0.035 RESID 58 (K): H 7.791 7.791 7.468 0.323 RESID 59 (K): N 118.252 118.252 119.565 -1.313 RESID 59 (K): HA 4.069 4.069 4.156 -0.087 RESID 59 (K): C 179.180 179.180 178.481 0.699 RESID 59 (K): CA 59.285 59.285 59.085 0.200 RESID 59 (K): CB 32.345 32.345 32.359 -0.014 RESID 59 (K): H 7.849 7.849 7.521 0.328 RESID 60 (L): N 121.243 121.243 119.744 1.499 RESID 60 (L): HA 4.242 4.242 4.152 0.090 RESID 60 (L): C 178.413 178.413 178.108 0.305 RESID 60 (L): CA 57.798 57.798 57.180 0.618 RESID 60 (L): CB 41.150 41.150 42.159 -1.009 RESID 60 (L): H 7.825 7.825 7.558 0.267 RESID 61 (E): N 118.844 118.844 120.169 -1.325 RESID 61 (E): HA 3.800 3.800 3.927 -0.127 RESID 61 (E): C 179.078 179.078 178.603 0.475 RESID 61 (E): CA 60.104 60.104 60.020 0.084 RESID 61 (E): CB 29.864 29.864 29.643 0.221 RESID 61 (E): H 8.582 8.582 7.716 0.866 RESID 62 (E): N 117.659 117.659 118.683 -1.024 RESID 62 (E): HA 3.990 3.990 4.046 -0.056 RESID 62 (E): C 178.847 178.847 179.022 -0.175 RESID 62 (E): CA 59.067 59.067 59.001 0.067 RESID 62 (E): CB 29.440 29.440 29.618 -0.178 RESID 62 (E): H 8.032 8.032 7.623 0.409 RESID 63 (E): N 119.290 119.290 119.006 0.284 RESID 63 (E): HA 4.012 4.012 4.086 -0.074 RESID 63 (E): C 179.784 179.784 179.483 0.301 RESID 63 (E): CA 59.300 59.300 59.076 0.224 RESID 63 (E): CB 29.728 29.728 29.339 0.389 RESID 63 (E): H 7.958 7.958 7.510 0.448 RESID 64 (I): N 118.453 118.453 119.488 -1.035 RESID 64 (I): HA 3.711 3.711 3.807 -0.096 RESID 64 (I): C 177.655 177.655 177.755 -0.100 RESID 64 (I): CA 64.256 64.256 64.043 0.213 RESID 64 (I): CB 38.002 38.002 37.599 0.403 RESID 64 (I): H 8.160 8.160 7.588 0.572 RESID 65 (K): N 118.871 118.871 119.326 -0.455 RESID 65 (K): HA 4.111 4.111 4.125 -0.014 RESID 65 (K): C 177.076 177.076 177.641 -0.565 RESID 65 (K): CA 58.421 58.421 58.558 -0.137 RESID 65 (K): CB 32.639 32.639 32.191 0.447 RESID 65 (K): H 7.664 7.664 7.819 -0.155 RESID 66 (K): N 116.944 116.944 118.668 -1.724 RESID 66 (K): HA 4.320 4.320 4.091 0.229 RESID 66 (K): C 175.897 175.897 177.681 -1.784 RESID 66 (K): CA 56.352 56.352 58.189 -1.837 RESID 66 (K): CB 33.024 33.024 32.782 0.242 RESID 66 (K): H 7.246 7.246 7.496 -0.250 N HA C CA CB H RESID 4 (V): -2.355 -0.043 0.160 1.057 0.168 -0.177 RESID 5 (K): 3.942 0.108 -0.260 -0.707 -0.340 -0.641 RESID 6 (A): -1.351 -0.015 1.708 0.494 -0.427 0.480 RESID 7 (L): 0.679 0.115 0.044 0.258 0.014 0.213 RESID 8 (E): 2.733 -0.182 1.138 0.537 0.233 0.466 RESID 9 (E): -0.168 -0.101 1.052 0.687 0.238 0.268 RESID 10 (K): 0.610 0.077 0.404 -0.138 -0.430 0.606 RESID 11 (V): 2.084 0.084 -0.466 0.431 -0.060 1.017 RESID 12 (K): 2.675 0.245 0.216 -0.437 -0.214 0.349 RESID 13 (A): 0.588 -0.073 1.669 0.466 -0.573 0.094 RESID 14 (L): 0.432 0.058 -0.378 0.524 -0.532 0.583 RESID 15 (E): 1.676 -0.320 -0.524 0.088 -0.775 0.906 RESID 16 (E): -2.503 -0.025 0.185 0.126 -0.137 -0.352 RESID 17 (K): 0.612 -0.061 0.611 0.480 0.208 0.174 RESID 18 (V): -0.916 -0.119 0.396 0.823 0.253 1.096 RESID 19 (K): -1.049 0.079 -0.065 0.523 0.653 -0.158 RESID 20 (A): 0.593 0.003 0.560 0.389 -0.709 -0.384 RESID 21 (L): 0.501 -0.399 1.363 1.368 -0.436 -0.102 RESID 22 (G): 1.259 ----- 0.438 0.383 ----- -0.490 RESID 23 (G): 0.394 ----- 0.967 -0.436 ----- -0.270 RESID 24 (G): 1.571 ----- 1.047 -0.576 ----- 0.280 RESID 25 (G): -1.107 ----- 0.247 1.624 ----- 0.482 RESID 26 (R): -1.155 0.190 -0.733 -0.434 -0.206 0.623 RESID 27 (I): -0.955 0.122 -0.161 -1.939 -0.798 -0.762 RESID 28 (E): 0.605 0.081 0.663 -0.584 0.494 -0.357 RESID 29 (E): -1.484 -0.046 0.088 -0.071 0.080 0.627 RESID 30 (L): 2.598 0.014 0.105 0.279 -0.130 0.111 RESID 31 (K): 0.971 -0.530 0.616 1.054 -0.459 0.899 RESID 32 (K): -0.500 ----- 0.346 -0.426 -0.085 0.197 RESID 33 (K): 0.079 -0.089 -0.491 -0.449 -0.531 0.195 RESID 34 (C): 1.756 -0.118 -1.399 -2.042 10.091 0.618 RESID 35 (E): 0.631 -0.018 1.131 0.604 0.769 0.755 RESID 36 (E): 0.675 0.116 0.400 0.360 0.802 0.198 RESID 37 (L): 0.602 -0.071 0.087 0.455 -0.335 0.556 RESID 38 (K): 0.884 -0.060 -0.233 1.057 0.621 0.805 RESID 39 (K): 1.016 0.196 0.189 -0.455 0.514 -0.135 RESID 40 (K): -0.870 -0.050 0.804 0.473 0.141 0.577 RESID 41 (I): 0.957 -0.167 1.172 1.027 0.053 0.392 RESID 42 (E): 3.201 -0.031 1.259 0.280 -0.838 0.194 RESID 43 (E): 0.649 0.071 -0.046 -0.324 0.171 0.145 RESID 44 (L): -0.289 0.060 1.813 1.267 -0.242 0.293 RESID 45 (G): -0.035 ----- 0.514 1.899 ----- -0.046 RESID 46 (G): -0.723 ----- 0.044 0.578 ----- 0.044 RESID 47 (G): -0.325 ----- 0.202 0.411 ----- 0.299 RESID 48 (G): -0.606 ----- -1.829 -0.405 ----- -0.673 RESID 49 (E): -0.984 0.292 -1.414 -2.192 0.344 -0.054 RESID 50 (V): 3.806 0.146 -0.472 -0.625 1.325 -0.052 RESID 51 (K): 2.284 0.118 -0.189 0.989 0.531 0.457 RESID 52 (K): -2.867 0.084 -0.158 -0.494 -0.187 -0.143 RESID 53 (V): 0.481 -0.146 0.120 0.223 -0.324 -0.177 RESID 54 (E): 1.179 -0.152 0.912 -0.285 -0.260 0.988 RESID 55 (E): 0.123 -0.057 0.271 0.356 -0.361 -0.130 RESID 56 (E): 0.981 -0.048 0.560 0.246 0.527 0.318 RESID 57 (V): 3.135 -0.229 -0.398 0.723 -0.168 1.056 RESID 58 (K): 0.140 0.126 0.657 -0.212 0.035 0.323 RESID 59 (K): -1.313 -0.087 0.699 0.200 -0.014 0.328 RESID 60 (L): 1.499 0.090 0.305 0.618 -1.009 0.267 RESID 61 (E): -1.325 -0.127 0.475 0.084 0.221 0.866 RESID 62 (E): -1.024 -0.056 -0.175 0.067 -0.178 0.409 RESID 63 (E): 0.284 -0.074 0.301 0.224 0.389 0.448 RESID 64 (I): -1.035 -0.096 -0.100 0.213 0.403 0.572 RESID 65 (K): -0.455 -0.014 -0.565 -0.137 0.447 -0.155 RESID 66 (K): -1.724 0.229 -1.784 -1.837 0.242 -0.250 DATA CS_STAT_INFO N RMS: 1.519 ppm Count: 63 Average Difference: -0.346 +/- 1.491 ppm DATA CS_STAT_INFO HA RMS: 0.185 ppm Count: 71 Average Difference: -0.015 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 0.789 ppm Count: 64 Average Difference: -0.239 +/- 0.758 ppm DATA CS_STAT_INFO CA RMS: 0.807 ppm Count: 64 Average Difference: -0.152 +/- 0.799 ppm DATA CS_STAT_INFO CB RMS: 1.425 ppm Count: 56 Average Difference: -0.165 +/- 1.428 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 64 Average Difference: -0.233 +/- 0.441 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.246 4.246 4.462 -0.216 RESID 3 (R): C 178.379 178.379 177.474 0.905 RESID 3 (R): CA 58.367 58.367 56.937 1.430 RESID 3 (R): CB 30.691 30.691 30.841 -0.150 RESID 3 (R): H 7.905 7.905 8.649 -0.744 RESID 4 (V): N 118.966 118.966 119.707 -0.741 RESID 4 (V): HA 3.803 3.803 3.702 0.101 RESID 4 (V): C 176.968 176.968 177.413 -0.445 RESID 4 (V): CA 65.441 65.441 65.965 -0.524 RESID 4 (V): CB 31.710 31.710 31.831 -0.121 RESID 4 (V): H 8.070 8.070 8.395 -0.325 RESID 5 (K): N 122.058 122.058 120.076 1.982 RESID 5 (K): HA 4.154 4.154 4.171 -0.017 RESID 5 (K): C 178.553 178.553 178.905 -0.352 RESID 5 (K): CA 58.712 58.712 59.575 -0.863 RESID 5 (K): CB 31.788 31.788 32.291 -0.503 RESID 5 (K): H 7.798 7.798 7.707 0.091 RESID 6 (A): N 119.955 119.955 119.496 0.459 RESID 6 (A): HA 4.198 4.198 4.250 -0.052 RESID 6 (A): C 180.974 180.974 179.169 1.805 RESID 6 (A): CA 54.850 54.850 54.136 0.714 RESID 6 (A): CB 17.995 17.995 18.420 -0.425 RESID 6 (A): H 7.928 7.928 8.038 -0.110 RESID 7 (L): N 119.211 119.211 119.631 -0.420 RESID 7 (L): HA 4.124 4.124 3.989 0.135 RESID 7 (L): C 178.353 178.353 178.616 -0.263 RESID 7 (L): CA 57.658 57.658 57.365 0.293 RESID 7 (L): CB 41.971 41.971 42.061 -0.090 RESID 7 (L): H 7.594 7.594 7.451 0.143 RESID 8 (E): N 120.258 120.258 117.950 2.308 RESID 8 (E): HA 3.846 3.846 4.022 -0.176 RESID 8 (E): C 179.546 179.546 178.744 0.802 RESID 8 (E): CA 60.006 60.006 59.489 0.517 RESID 8 (E): CB 29.683 29.683 29.520 0.163 RESID 8 (E): H 8.382 8.382 7.828 0.554 RESID 9 (E): N 118.584 118.584 118.789 -0.205 RESID 9 (E): HA 4.039 4.039 4.138 -0.099 RESID 9 (E): C 179.635 179.635 178.636 0.999 RESID 9 (E): CA 59.235 59.235 58.511 0.724 RESID 9 (E): CB 29.358 29.358 29.261 0.097 RESID 9 (E): H 7.908 7.908 7.870 0.038 RESID 10 (K): N 120.956 120.956 120.461 0.495 RESID 10 (K): HA 4.190 4.190 4.133 0.057 RESID 10 (K): C 179.395 179.395 179.033 0.362 RESID 10 (K): CA 59.231 59.231 59.261 -0.030 RESID 10 (K): CB 32.211 32.211 32.656 -0.445 RESID 10 (K): H 8.009 8.009 7.367 0.642 RESID 11 (V): N 119.577 119.577 118.034 1.543 RESID 11 (V): HA 3.844 3.844 3.667 0.177 RESID 11 (V): C 177.078 177.078 177.441 -0.363 RESID 11 (V): CA 66.407 66.407 66.250 0.157 RESID 11 (V): CB 31.252 31.252 31.304 -0.052 RESID 11 (V): H 8.488 8.488 7.448 1.040 RESID 12 (K): N 122.864 122.864 119.565 3.299 RESID 12 (K): HA 4.189 4.189 3.959 0.230 RESID 12 (K): C 178.755 178.755 178.397 0.358 RESID 12 (K): CA 59.375 59.375 59.743 -0.368 RESID 12 (K): CB 31.991 31.991 32.218 -0.227 RESID 12 (K): H 7.944 7.944 7.620 0.324 RESID 13 (A): N 121.202 121.202 120.639 0.563 RESID 13 (A): HA 4.209 4.209 4.261 -0.052 RESID 13 (A): C 181.060 181.060 179.436 1.624 RESID 13 (A): CA 54.710 54.710 54.187 0.523 RESID 13 (A): CB 17.861 17.861 18.428 -0.567 RESID 13 (A): H 7.563 7.563 7.484 0.079 RESID 14 (L): N 120.014 120.014 119.705 0.309 RESID 14 (L): HA 4.072 4.072 4.003 0.069 RESID 14 (L): C 177.862 177.862 178.235 -0.373 RESID 14 (L): CA 57.864 57.864 57.636 0.228 RESID 14 (L): CB 41.539 41.539 42.163 -0.624 RESID 14 (L): H 8.087 8.087 7.514 0.573 RESID 15 (E): N 121.644 121.644 119.817 1.827 RESID 15 (E): HA 3.692 3.692 4.019 -0.327 RESID 15 (E): C 177.819 177.819 178.253 -0.434 RESID 15 (E): CA 59.239 59.239 59.264 -0.025 RESID 15 (E): CB 28.865 28.865 29.555 -0.690 RESID 15 (E): H 8.542 8.542 7.696 0.846 RESID 16 (E): N 116.016 116.016 118.730 -2.714 RESID 16 (E): HA 3.955 3.955 4.000 -0.045 RESID 16 (E): C 179.159 179.159 179.135 0.024 RESID 16 (E): CA 59.324 59.324 59.338 -0.014 RESID 16 (E): CB 29.060 29.060 29.188 -0.128 RESID 16 (E): H 7.492 7.492 7.881 -0.389 RESID 17 (K): N 118.546 118.546 119.002 -0.456 RESID 17 (K): HA 4.117 4.117 4.124 -0.007 RESID 17 (K): C 178.976 178.976 178.529 0.447 RESID 17 (K): CA 58.837 58.837 58.962 -0.125 RESID 17 (K): CB 32.538 32.538 32.584 -0.046 RESID 17 (K): H 7.720 7.720 7.390 0.330 RESID 18 (V): N 118.376 118.376 118.923 -0.547 RESID 18 (V): HA 3.711 3.711 3.769 -0.058 RESID 18 (V): C 178.765 178.765 178.721 0.044 RESID 18 (V): CA 66.237 66.237 65.672 0.565 RESID 18 (V): CB 31.682 31.682 31.741 -0.059 RESID 18 (V): H 8.754 8.754 7.390 1.364 RESID 19 (K): N 118.817 118.817 118.906 -0.089 RESID 19 (K): HA 4.078 4.078 3.958 0.120 RESID 19 (K): C 178.049 178.049 177.730 0.319 RESID 19 (K): CA 59.731 59.731 59.410 0.321 RESID 19 (K): CB 32.523 32.523 32.149 0.374 RESID 19 (K): H 8.299 8.299 8.511 -0.212 RESID 20 (A): N 119.656 119.656 119.361 0.295 RESID 20 (A): HA 4.347 4.347 4.347 0.000 RESID 20 (A): C 178.532 178.532 178.325 0.207 RESID 20 (A): CA 52.853 52.853 52.919 -0.066 RESID 20 (A): CB 18.832 18.832 18.890 -0.058 RESID 20 (A): H 7.425 7.425 7.586 -0.161 RESID 21 (L): N 118.594 118.594 119.450 -0.856 RESID 21 (L): HA 4.297 4.297 4.187 0.110 RESID 21 (L): C 177.784 177.784 177.647 0.137 RESID 21 (L): CA 55.750 55.750 56.574 -0.824 RESID 21 (L): CB 42.898 42.898 42.664 0.234 RESID 21 (L): H 7.508 7.508 8.084 -0.576 RESID 22 (G): N 106.650 106.650 104.078 2.572 RESID 22 (G): C 173.605 173.605 172.503 1.102 RESID 22 (G): CA 45.330 45.330 44.972 0.358 RESID 22 (G): H 7.814 7.814 7.866 -0.052 RESID 23 (G): N 108.011 108.011 106.497 1.514 RESID 23 (G): C 174.061 174.061 172.496 1.565 RESID 23 (G): CA 44.772 44.772 45.050 -0.278 RESID 23 (G): H 8.139 8.139 7.989 0.150 RESID 24 (G): N 107.826 107.826 109.533 -1.707 RESID 24 (G): C 175.046 175.046 174.720 0.326 RESID 24 (G): CA 44.422 44.422 44.952 -0.530 RESID 24 (G): H 8.497 8.497 8.421 0.076 RESID 25 (G): N 108.830 108.830 112.721 -3.891 RESID 25 (G): C 176.272 176.272 175.048 1.224 RESID 25 (G): CA 47.101 47.101 44.938 2.163 RESID 25 (G): H 8.616 8.616 7.902 0.714 RESID 26 (R): N 123.109 123.109 123.749 -0.640 RESID 26 (R): HA 4.283 4.283 4.164 0.119 RESID 26 (R): C 177.848 177.848 178.185 -0.337 RESID 26 (R): CA 57.663 57.663 57.976 -0.313 RESID 26 (R): CB 29.811 29.811 30.195 -0.384 RESID 26 (R): H 8.770 8.770 8.612 0.158 RESID 27 (I): N 118.104 118.104 118.449 -0.345 RESID 27 (I): HA 3.787 3.787 3.822 -0.035 RESID 27 (I): C 177.473 177.473 177.715 -0.242 RESID 27 (I): CA 63.036 63.036 64.372 -1.336 RESID 27 (I): CB 36.664 36.664 37.592 -0.928 RESID 27 (I): H 7.708 7.708 8.114 -0.406 RESID 28 (E): N 119.934 119.934 120.516 -0.582 RESID 28 (E): HA 3.954 3.954 3.823 0.131 RESID 28 (E): C 179.514 179.514 178.424 1.090 RESID 28 (E): CA 59.450 59.450 60.023 -0.573 RESID 28 (E): CB 29.600 29.600 29.372 0.229 RESID 28 (E): H 7.872 7.872 7.567 0.305 RESID 29 (E): N 118.134 118.134 119.857 -1.723 RESID 29 (E): HA 4.028 4.028 4.074 -0.046 RESID 29 (E): C 179.182 179.182 179.161 0.021 RESID 29 (E): CA 59.173 59.173 59.245 -0.071 RESID 29 (E): CB 29.503 29.503 29.426 0.077 RESID 29 (E): H 8.166 8.166 7.517 0.649 RESID 30 (L): N 120.242 120.242 117.780 2.462 RESID 30 (L): HA 4.028 4.028 4.001 0.027 RESID 30 (L): C 178.796 178.796 179.036 -0.240 RESID 30 (L): CA 57.654 57.654 56.962 0.692 RESID 30 (L): CB 41.629 41.629 41.584 0.045 RESID 30 (L): H 7.695 7.695 7.648 0.047 RESID 31 (K): N 120.506 120.506 120.016 0.490 RESID 31 (K): HA 3.532 3.532 4.032 -0.500 RESID 31 (K): C 178.919 178.919 178.262 0.657 RESID 31 (K): CA 60.240 60.240 59.250 0.990 RESID 31 (K): CB 32.015 32.015 32.261 -0.247 RESID 31 (K): H 8.561 8.561 7.590 0.971 RESID 32 (K): N 118.566 118.566 118.633 -0.067 RESID 32 (K): C 179.392 179.392 179.301 0.091 RESID 32 (K): CA 59.356 59.356 59.752 -0.396 RESID 32 (K): CB 32.117 32.117 32.336 -0.218 RESID 32 (K): H 7.699 7.699 7.517 0.182 RESID 33 (K): N 118.964 118.964 117.544 1.420 RESID 33 (K): HA 4.117 4.117 4.209 -0.092 RESID 33 (K): C 178.355 178.355 178.758 -0.403 RESID 33 (K): CA 58.633 58.633 58.582 0.051 RESID 33 (K): CB 31.904 31.904 32.258 -0.354 RESID 33 (K): H 7.752 7.752 7.604 0.148 RESID 34 (C): N 119.956 119.956 118.960 0.996 RESID 34 (C): HA 3.967 3.967 4.125 -0.158 RESID 34 (C): C 175.521 175.521 176.727 -1.206 RESID 34 (C): CA 60.987 60.987 63.015 -2.028 RESID 34 (C): CB 36.600 36.600 26.704 9.896 RESID 34 (C): H 8.393 8.393 7.612 0.781 RESID 35 (E): N 120.327 120.327 119.652 0.675 RESID 35 (E): HA 3.891 3.891 3.952 -0.061 RESID 35 (E): C 179.684 179.684 178.675 1.009 RESID 35 (E): CA 60.059 60.059 59.390 0.669 RESID 35 (E): CB 29.718 29.718 28.834 0.884 RESID 35 (E): H 8.558 8.558 7.799 0.759 RESID 36 (E): N 120.190 120.190 119.802 0.388 RESID 36 (E): HA 4.051 4.051 4.021 0.030 RESID 36 (E): C 179.408 179.408 178.954 0.454 RESID 36 (E): CA 59.148 59.148 58.962 0.186 RESID 36 (E): CB 29.766 29.766 29.632 0.134 RESID 36 (E): H 8.038 8.038 7.661 0.377 RESID 37 (L): N 121.102 121.102 119.919 1.183 RESID 37 (L): HA 4.079 4.079 4.190 -0.111 RESID 37 (L): C 178.279 178.279 178.455 -0.176 RESID 37 (L): CA 57.803 57.803 57.349 0.454 RESID 37 (L): CB 41.502 41.502 41.723 -0.221 RESID 37 (L): H 8.065 8.065 7.448 0.617 RESID 38 (K): N 119.980 119.980 119.082 0.898 RESID 38 (K): HA 3.851 3.851 3.873 -0.022 RESID 38 (K): C 178.919 178.919 179.151 -0.232 RESID 38 (K): CA 60.794 60.794 59.843 0.951 RESID 38 (K): CB 32.863 32.863 32.201 0.662 RESID 38 (K): H 8.741 8.741 7.806 0.935 RESID 39 (K): N 118.307 118.307 117.235 1.072 RESID 39 (K): HA 4.125 4.125 4.334 -0.209 RESID 39 (K): C 178.622 178.622 178.719 -0.097 RESID 39 (K): CA 58.993 58.993 59.041 -0.049 RESID 39 (K): CB 32.097 32.097 31.783 0.314 RESID 39 (K): H 7.584 7.584 7.707 -0.123 RESID 40 (K): N 118.826 118.826 119.638 -0.812 RESID 40 (K): HA 4.069 4.069 4.342 -0.273 RESID 40 (K): C 179.802 179.802 178.792 1.010 RESID 40 (K): CA 59.322 59.322 58.561 0.761 RESID 40 (K): CB 32.505 32.505 32.263 0.242 RESID 40 (K): H 7.945 7.945 7.384 0.561 RESID 41 (I): N 118.958 118.958 118.347 0.611 RESID 41 (I): HA 3.659 3.659 3.782 -0.123 RESID 41 (I): C 178.146 178.146 176.915 1.231 RESID 41 (I): CA 65.037 65.037 64.105 0.932 RESID 41 (I): CB 37.950 37.950 37.909 0.041 RESID 41 (I): H 8.369 8.369 7.999 0.370 RESID 42 (E): N 120.331 120.331 117.070 3.261 RESID 42 (E): HA 4.094 4.094 4.039 0.055 RESID 42 (E): C 178.697 178.697 177.838 0.859 RESID 42 (E): CA 58.927 58.927 58.782 0.145 RESID 42 (E): CB 29.399 29.399 30.087 -0.688 RESID 42 (E): H 7.805 7.805 7.672 0.133 RESID 43 (E): N 117.120 117.120 117.064 0.056 RESID 43 (E): HA 4.291 4.291 4.126 0.165 RESID 43 (E): C 177.551 177.551 177.583 -0.032 RESID 43 (E): CA 56.800 56.800 57.079 -0.279 RESID 43 (E): CB 29.931 29.931 29.847 0.084 RESID 43 (E): H 7.701 7.701 7.639 0.062 RESID 44 (L): N 120.940 120.940 120.865 0.075 RESID 44 (L): HA 4.251 4.251 4.071 0.180 RESID 44 (L): C 178.596 178.596 176.771 1.825 RESID 44 (L): CA 56.448 56.448 55.769 0.679 RESID 44 (L): CB 42.519 42.519 42.569 -0.050 RESID 44 (L): H 7.581 7.581 7.416 0.165 RESID 45 (G): N 108.689 108.689 107.728 0.961 RESID 45 (G): C 174.853 174.853 173.447 1.406 RESID 45 (G): CA 46.233 46.233 45.079 1.154 RESID 45 (G): H 8.232 8.232 8.552 -0.320 RESID 46 (G): N 108.029 108.029 108.042 -0.013 RESID 46 (G): C 174.351 174.351 173.530 0.821 RESID 46 (G): CA 45.105 45.105 45.345 -0.240 RESID 46 (G): H 8.176 8.176 7.987 0.189 RESID 47 (G): N 108.183 108.183 110.098 -1.915 RESID 47 (G): C 174.671 174.671 174.865 -0.194 RESID 47 (G): CA 45.254 45.254 44.319 0.935 RESID 47 (G): H 8.290 8.290 8.183 0.107 RESID 48 (G): N 108.616 108.616 111.339 -2.723 RESID 48 (G): C 174.321 174.321 174.901 -0.580 RESID 48 (G): CA 45.192 45.192 45.419 -0.227 RESID 48 (G): H 8.027 8.027 8.473 -0.446 RESID 49 (E): N 121.057 121.057 122.216 -1.159 RESID 49 (E): HA 4.425 4.425 4.516 -0.091 RESID 49 (E): C 177.072 177.072 178.561 -1.489 RESID 49 (E): CA 56.330 56.330 56.470 -0.140 RESID 49 (E): CB 29.602 29.602 30.272 -0.670 RESID 49 (E): H 8.486 8.486 8.580 -0.094 RESID 50 (V): N 122.122 122.122 119.661 2.461 RESID 50 (V): HA 3.792 3.792 3.624 0.168 RESID 50 (V): C 176.774 176.774 176.844 -0.070 RESID 50 (V): CA 64.864 64.864 65.292 -0.428 RESID 50 (V): CB 32.179 32.179 31.716 0.463 RESID 50 (V): H 8.095 8.095 8.272 -0.177 RESID 51 (K): N 120.602 120.602 115.667 4.935 RESID 51 (K): HA 4.195 4.195 4.093 0.102 RESID 51 (K): C 178.530 178.530 177.972 0.558 RESID 51 (K): CA 59.348 59.348 58.452 0.896 RESID 51 (K): CB 32.265 32.265 31.983 0.282 RESID 51 (K): H 8.268 8.268 8.106 0.162 RESID 52 (K): N 117.547 117.547 121.044 -3.497 RESID 52 (K): HA 4.162 4.162 4.095 0.067 RESID 52 (K): C 179.132 179.132 178.921 0.211 RESID 52 (K): CA 58.811 58.811 59.190 -0.379 RESID 52 (K): CB 32.054 32.054 32.590 -0.536 RESID 52 (K): H 7.595 7.595 7.904 -0.309 RESID 53 (V): N 119.190 119.190 118.117 1.073 RESID 53 (V): HA 3.767 3.767 3.937 -0.170 RESID 53 (V): C 177.933 177.933 178.194 -0.261 RESID 53 (V): CA 66.065 66.065 65.620 0.445 RESID 53 (V): CB 31.248 31.248 30.781 0.467 RESID 53 (V): H 7.597 7.597 7.588 0.009 RESID 54 (E): N 120.226 120.226 119.749 0.477 RESID 54 (E): HA 3.833 3.833 3.975 -0.142 RESID 54 (E): C 179.352 179.352 178.652 0.700 RESID 54 (E): CA 59.153 59.153 59.689 -0.536 RESID 54 (E): CB 29.224 29.224 29.435 -0.211 RESID 54 (E): H 8.609 8.609 7.744 0.865 RESID 55 (E): N 119.148 119.148 119.249 -0.101 RESID 55 (E): HA 4.084 4.084 4.101 -0.017 RESID 55 (E): C 179.084 179.084 178.867 0.217 RESID 55 (E): CA 59.295 59.295 58.973 0.322 RESID 55 (E): CB 29.361 29.361 29.526 -0.165 RESID 55 (E): H 7.713 7.713 7.736 -0.023 RESID 56 (E): N 120.301 120.301 118.510 1.791 RESID 56 (E): HA 4.079 4.079 4.115 -0.036 RESID 56 (E): C 179.773 179.773 179.067 0.706 RESID 56 (E): CA 59.528 59.528 59.182 0.346 RESID 56 (E): CB 30.162 30.162 29.635 0.527 RESID 56 (E): H 7.899 7.899 7.655 0.244 RESID 57 (V): N 121.536 121.536 118.735 2.801 RESID 57 (V): HA 3.540 3.540 3.834 -0.294 RESID 57 (V): C 176.984 176.984 177.454 -0.470 RESID 57 (V): CA 66.734 66.734 65.152 1.582 RESID 57 (V): CB 31.425 31.425 31.490 -0.065 RESID 57 (V): H 8.652 8.652 7.354 1.298 RESID 58 (K): N 120.219 120.219 120.103 0.116 RESID 58 (K): HA 4.199 4.199 4.045 0.154 RESID 58 (K): C 178.972 178.972 178.390 0.582 RESID 58 (K): CA 59.357 59.357 59.923 -0.567 RESID 58 (K): CB 32.186 32.186 32.107 0.079 RESID 58 (K): H 7.791 7.791 7.474 0.317 RESID 59 (K): N 118.252 118.252 119.737 -1.485 RESID 59 (K): HA 4.069 4.069 4.145 -0.076 RESID 59 (K): C 179.180 179.180 178.316 0.864 RESID 59 (K): CA 59.285 59.285 59.141 0.144 RESID 59 (K): CB 32.345 32.345 32.386 -0.041 RESID 59 (K): H 7.849 7.849 7.532 0.317 RESID 60 (L): N 121.243 121.243 119.812 1.431 RESID 60 (L): HA 4.242 4.242 4.146 0.096 RESID 60 (L): C 178.413 178.413 178.198 0.215 RESID 60 (L): CA 57.798 57.798 57.245 0.553 RESID 60 (L): CB 41.150 41.150 42.220 -1.070 RESID 60 (L): H 7.825 7.825 7.573 0.252 RESID 61 (E): N 118.844 118.844 120.127 -1.283 RESID 61 (E): HA 3.800 3.800 3.937 -0.137 RESID 61 (E): C 179.078 179.078 178.512 0.566 RESID 61 (E): CA 60.104 60.104 60.134 -0.030 RESID 61 (E): CB 29.864 29.864 29.676 0.188 RESID 61 (E): H 8.582 8.582 7.750 0.832 RESID 62 (E): N 117.659 117.659 118.499 -0.840 RESID 62 (E): HA 3.990 3.990 4.063 -0.073 RESID 62 (E): C 178.847 178.847 178.869 -0.022 RESID 62 (E): CA 59.067 59.067 58.919 0.148 RESID 62 (E): CB 29.440 29.440 29.674 -0.234 RESID 62 (E): H 8.032 8.032 7.630 0.402 RESID 63 (E): N 119.290 119.290 119.313 -0.023 RESID 63 (E): HA 4.012 4.012 4.098 -0.086 RESID 63 (E): C 179.784 179.784 179.310 0.474 RESID 63 (E): CA 59.300 59.300 58.959 0.341 RESID 63 (E): CB 29.728 29.728 29.488 0.240 RESID 63 (E): H 7.958 7.958 7.437 0.521 RESID 64 (I): N 118.453 118.453 119.181 -0.728 RESID 64 (I): HA 3.711 3.711 3.728 -0.017 RESID 64 (I): C 177.655 177.655 177.523 0.132 RESID 64 (I): CA 64.256 64.256 64.277 -0.021 RESID 64 (I): CB 38.002 38.002 37.573 0.429 RESID 64 (I): H 8.160 8.160 7.554 0.606 RESID 65 (K): N 118.871 118.871 117.741 1.130 RESID 65 (K): HA 4.111 4.111 4.066 0.045 RESID 65 (K): C 177.076 177.076 178.002 -0.926 RESID 65 (K): CA 58.421 58.421 58.521 -0.100 RESID 65 (K): CB 32.639 32.639 32.153 0.486 RESID 65 (K): H 7.664 7.664 7.643 0.021 RESID 66 (K): N 116.944 116.944 118.358 -1.414 RESID 66 (K): HA 4.320 4.320 4.159 0.161 RESID 66 (K): C 175.897 175.897 177.438 -1.541 RESID 66 (K): CA 56.352 56.352 58.129 -1.777 RESID 66 (K): CB 33.024 33.024 33.214 -0.190 RESID 66 (K): H 7.246 7.246 7.852 -0.606 N HA C CA CB H RESID 4 (V): -0.741 0.101 -0.445 -0.524 -0.121 -0.325 RESID 5 (K): 1.982 -0.017 -0.352 -0.863 -0.503 0.091 RESID 6 (A): 0.459 -0.052 1.805 0.714 -0.425 -0.110 RESID 7 (L): -0.420 0.135 -0.263 0.293 -0.090 0.143 RESID 8 (E): 2.308 -0.176 0.802 0.517 0.163 0.554 RESID 9 (E): -0.205 -0.099 0.999 0.724 0.097 0.038 RESID 10 (K): 0.495 0.057 0.362 -0.030 -0.445 0.642 RESID 11 (V): 1.543 0.177 -0.363 0.157 -0.052 1.040 RESID 12 (K): 3.299 0.230 0.358 -0.368 -0.227 0.324 RESID 13 (A): 0.563 -0.052 1.624 0.523 -0.567 0.079 RESID 14 (L): 0.309 0.069 -0.373 0.228 -0.624 0.573 RESID 15 (E): 1.827 -0.327 -0.434 -0.025 -0.690 0.846 RESID 16 (E): -2.714 -0.045 0.024 -0.014 -0.128 -0.389 RESID 17 (K): -0.456 -0.007 0.447 -0.125 -0.046 0.330 RESID 18 (V): -0.547 -0.058 0.044 0.565 -0.059 1.364 RESID 19 (K): -0.089 0.120 0.319 0.321 0.374 -0.212 RESID 20 (A): 0.295 0.000 0.207 -0.066 -0.058 -0.161 RESID 21 (L): -0.856 0.110 0.137 -0.824 0.234 -0.576 RESID 22 (G): 2.572 ----- 1.102 0.358 ----- -0.052 RESID 23 (G): 1.514 ----- 1.565 -0.278 ----- 0.150 RESID 24 (G): -1.707 ----- 0.326 -0.530 ----- 0.076 RESID 25 (G): -3.891 ----- 1.224 2.163 ----- 0.714 RESID 26 (R): -0.640 0.119 -0.337 -0.313 -0.384 0.158 RESID 27 (I): -0.345 -0.035 -0.242 -1.336 -0.928 -0.406 RESID 28 (E): -0.582 0.131 1.090 -0.573 0.229 0.305 RESID 29 (E): -1.723 -0.046 0.021 -0.071 0.077 0.649 RESID 30 (L): 2.462 0.027 -0.240 0.692 0.045 0.047 RESID 31 (K): 0.490 -0.500 0.657 0.990 -0.247 0.971 RESID 32 (K): -0.067 ----- 0.091 -0.396 -0.218 0.182 RESID 33 (K): 1.420 -0.092 -0.403 0.051 -0.354 0.148 RESID 34 (C): 0.996 -0.158 -1.206 -2.028 9.896 0.781 RESID 35 (E): 0.675 -0.061 1.009 0.669 0.884 0.759 RESID 36 (E): 0.388 0.030 0.454 0.186 0.134 0.377 RESID 37 (L): 1.183 -0.111 -0.176 0.454 -0.221 0.617 RESID 38 (K): 0.898 -0.022 -0.232 0.951 0.662 0.935 RESID 39 (K): 1.072 -0.209 -0.097 -0.049 0.314 -0.123 RESID 40 (K): -0.812 -0.273 1.010 0.761 0.242 0.561 RESID 41 (I): 0.611 -0.123 1.231 0.932 0.041 0.370 RESID 42 (E): 3.261 0.055 0.859 0.145 -0.688 0.133 RESID 43 (E): 0.056 0.165 -0.032 -0.279 0.084 0.062 RESID 44 (L): 0.075 0.180 1.825 0.679 -0.050 0.165 RESID 45 (G): 0.961 ----- 1.406 1.154 ----- -0.320 RESID 46 (G): -0.013 ----- 0.821 -0.240 ----- 0.189 RESID 47 (G): -1.915 ----- -0.194 0.935 ----- 0.107 RESID 48 (G): -2.723 ----- -0.580 -0.227 ----- -0.446 RESID 49 (E): -1.159 -0.091 -1.489 -0.140 -0.670 -0.094 RESID 50 (V): 2.461 0.168 -0.070 -0.428 0.463 -0.177 RESID 51 (K): 4.935 0.102 0.558 0.896 0.282 0.162 RESID 52 (K): -3.497 0.067 0.211 -0.379 -0.536 -0.309 RESID 53 (V): 1.073 -0.170 -0.261 0.445 0.467 0.009 RESID 54 (E): 0.477 -0.142 0.700 -0.536 -0.211 0.865 RESID 55 (E): -0.101 -0.017 0.217 0.322 -0.165 -0.023 RESID 56 (E): 1.791 -0.036 0.706 0.346 0.527 0.244 RESID 57 (V): 2.801 -0.294 -0.470 1.582 -0.065 1.298 RESID 58 (K): 0.116 0.154 0.582 -0.567 0.079 0.317 RESID 59 (K): -1.485 -0.076 0.864 0.144 -0.041 0.317 RESID 60 (L): 1.431 0.096 0.215 0.553 -1.070 0.252 RESID 61 (E): -1.283 -0.137 0.566 -0.030 0.188 0.832 RESID 62 (E): -0.840 -0.073 -0.022 0.148 -0.234 0.402 RESID 63 (E): -0.023 -0.086 0.474 0.341 0.240 0.521 RESID 64 (I): -0.728 -0.017 0.132 -0.021 0.429 0.606 RESID 65 (K): 1.130 0.045 -0.926 -0.100 0.486 0.021 RESID 66 (K): -1.414 0.161 -1.541 -1.777 -0.190 -0.606 DATA CS_STAT_INFO N RMS: 1.647 ppm Count: 63 Average Difference: -0.269 +/- 1.637 ppm DATA CS_STAT_INFO HA RMS: 0.185 ppm Count: 71 Average Difference: -0.025 +/- 0.185 ppm DATA CS_STAT_INFO C RMS: 0.774 ppm Count: 64 Average Difference: -0.269 +/- 0.732 ppm DATA CS_STAT_INFO CA RMS: 0.722 ppm Count: 64 Average Difference: -0.129 +/- 0.717 ppm DATA CS_STAT_INFO CB RMS: 1.380 ppm Count: 56 Average Difference: -0.110 +/- 1.388 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 64 Average Difference: -0.238 +/- 0.455 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.246 4.246 4.419 -0.173 RESID 3 (R): C 178.379 178.379 176.237 2.142 RESID 3 (R): CA 58.367 58.367 56.842 1.525 RESID 3 (R): CB 30.691 30.691 31.212 -0.521 RESID 3 (R): H 7.905 7.905 8.703 -0.798 RESID 4 (V): N 118.966 118.966 121.033 -2.067 RESID 4 (V): HA 3.803 3.803 4.006 -0.203 RESID 4 (V): C 176.968 176.968 177.461 -0.493 RESID 4 (V): CA 65.441 65.441 64.604 0.837 RESID 4 (V): CB 31.710 31.710 31.563 0.147 RESID 4 (V): H 8.070 8.070 8.298 -0.228 RESID 5 (K): N 122.058 122.058 120.650 1.408 RESID 5 (K): HA 4.154 4.154 4.112 0.042 RESID 5 (K): C 178.553 178.553 179.175 -0.622 RESID 5 (K): CA 58.712 58.712 59.414 -0.702 RESID 5 (K): CB 31.788 31.788 31.893 -0.105 RESID 5 (K): H 7.798 7.798 8.436 -0.638 RESID 6 (A): N 119.955 119.955 119.971 -0.016 RESID 6 (A): HA 4.198 4.198 4.394 -0.196 RESID 6 (A): C 180.974 180.974 179.032 1.942 RESID 6 (A): CA 54.850 54.850 54.079 0.771 RESID 6 (A): CB 17.995 17.995 18.356 -0.361 RESID 6 (A): H 7.928 7.928 8.169 -0.241 RESID 7 (L): N 119.211 119.211 120.298 -1.087 RESID 7 (L): HA 4.124 4.124 3.962 0.162 RESID 7 (L): C 178.353 178.353 178.583 -0.230 RESID 7 (L): CA 57.658 57.658 57.419 0.239 RESID 7 (L): CB 41.971 41.971 42.037 -0.066 RESID 7 (L): H 7.594 7.594 7.735 -0.141 RESID 8 (E): N 120.258 120.258 117.770 2.488 RESID 8 (E): HA 3.846 3.846 3.953 -0.107 RESID 8 (E): C 179.546 179.546 178.895 0.651 RESID 8 (E): CA 60.006 60.006 59.650 0.356 RESID 8 (E): CB 29.683 29.683 29.451 0.232 RESID 8 (E): H 8.382 8.382 7.808 0.574 RESID 9 (E): N 118.584 118.584 117.989 0.595 RESID 9 (E): HA 4.039 4.039 4.149 -0.110 RESID 9 (E): C 179.635 179.635 178.636 0.999 RESID 9 (E): CA 59.235 59.235 58.874 0.361 RESID 9 (E): CB 29.358 29.358 29.265 0.093 RESID 9 (E): H 7.908 7.908 7.738 0.170 RESID 10 (K): N 120.956 120.956 119.433 1.523 RESID 10 (K): HA 4.190 4.190 4.160 0.030 RESID 10 (K): C 179.395 179.395 178.799 0.596 RESID 10 (K): CA 59.231 59.231 58.855 0.376 RESID 10 (K): CB 32.211 32.211 32.328 -0.117 RESID 10 (K): H 8.009 8.009 7.340 0.669 RESID 11 (V): N 119.577 119.577 118.325 1.252 RESID 11 (V): HA 3.844 3.844 3.709 0.135 RESID 11 (V): C 177.078 177.078 177.560 -0.482 RESID 11 (V): CA 66.407 66.407 66.180 0.227 RESID 11 (V): CB 31.252 31.252 31.644 -0.392 RESID 11 (V): H 8.488 8.488 7.566 0.922 RESID 12 (K): N 122.864 122.864 120.035 2.829 RESID 12 (K): HA 4.189 4.189 3.976 0.213 RESID 12 (K): C 178.755 178.755 178.177 0.578 RESID 12 (K): CA 59.375 59.375 59.663 -0.287 RESID 12 (K): CB 31.991 31.991 32.331 -0.341 RESID 12 (K): H 7.944 7.944 7.558 0.386 RESID 13 (A): N 121.202 121.202 120.580 0.622 RESID 13 (A): HA 4.209 4.209 4.288 -0.079 RESID 13 (A): C 181.060 181.060 179.374 1.686 RESID 13 (A): CA 54.710 54.710 54.205 0.505 RESID 13 (A): CB 17.861 17.861 18.466 -0.605 RESID 13 (A): H 7.563 7.563 7.464 0.099 RESID 14 (L): N 120.014 120.014 119.705 0.309 RESID 14 (L): HA 4.072 4.072 4.012 0.060 RESID 14 (L): C 177.862 177.862 178.165 -0.303 RESID 14 (L): CA 57.864 57.864 57.503 0.361 RESID 14 (L): CB 41.539 41.539 42.136 -0.597 RESID 14 (L): H 8.087 8.087 7.535 0.552 RESID 15 (E): N 121.644 121.644 120.252 1.392 RESID 15 (E): HA 3.692 3.692 3.984 -0.292 RESID 15 (E): C 177.819 177.819 178.179 -0.360 RESID 15 (E): CA 59.239 59.239 59.503 -0.264 RESID 15 (E): CB 28.865 28.865 29.630 -0.765 RESID 15 (E): H 8.542 8.542 7.713 0.829 RESID 16 (E): N 116.016 116.016 118.581 -2.565 RESID 16 (E): HA 3.955 3.955 3.996 -0.041 RESID 16 (E): C 179.159 179.159 178.965 0.194 RESID 16 (E): CA 59.324 59.324 58.971 0.353 RESID 16 (E): CB 29.060 29.060 28.984 0.076 RESID 16 (E): H 7.492 7.492 8.000 -0.508 RESID 17 (K): N 118.546 118.546 118.428 0.118 RESID 17 (K): HA 4.117 4.117 4.136 -0.019 RESID 17 (K): C 178.976 178.976 178.258 0.718 RESID 17 (K): CA 58.837 58.837 58.684 0.153 RESID 17 (K): CB 32.538 32.538 32.728 -0.190 RESID 17 (K): H 7.720 7.720 7.521 0.199 RESID 18 (V): N 118.376 118.376 119.281 -0.905 RESID 18 (V): HA 3.711 3.711 3.764 -0.053 RESID 18 (V): C 178.765 178.765 178.375 0.390 RESID 18 (V): CA 66.237 66.237 65.770 0.467 RESID 18 (V): CB 31.682 31.682 31.893 -0.211 RESID 18 (V): H 8.754 8.754 7.586 1.168 RESID 19 (K): N 118.817 118.817 119.516 -0.699 RESID 19 (K): HA 4.078 4.078 4.024 0.054 RESID 19 (K): C 178.049 178.049 177.800 0.249 RESID 19 (K): CA 59.731 59.731 59.139 0.592 RESID 19 (K): CB 32.523 32.523 32.000 0.523 RESID 19 (K): H 8.299 8.299 8.623 -0.324 RESID 20 (A): N 119.656 119.656 119.251 0.405 RESID 20 (A): HA 4.347 4.347 4.373 -0.026 RESID 20 (A): C 178.532 178.532 177.753 0.779 RESID 20 (A): CA 52.853 52.853 52.306 0.547 RESID 20 (A): CB 18.832 18.832 19.507 -0.675 RESID 20 (A): H 7.425 7.425 7.859 -0.434 RESID 21 (L): N 118.594 118.594 118.125 0.469 RESID 21 (L): HA 4.297 4.297 4.682 -0.385 RESID 21 (L): C 177.784 177.784 175.902 1.882 RESID 21 (L): CA 55.750 55.750 54.765 0.985 RESID 21 (L): CB 42.898 42.898 43.704 -0.806 RESID 21 (L): H 7.508 7.508 7.472 0.036 RESID 22 (G): N 106.650 106.650 106.173 0.477 RESID 22 (G): C 173.605 173.605 173.573 0.032 RESID 22 (G): CA 45.330 45.330 44.333 0.997 RESID 22 (G): H 7.814 7.814 8.091 -0.277 RESID 23 (G): N 108.011 108.011 107.113 0.898 RESID 23 (G): C 174.061 174.061 173.175 0.886 RESID 23 (G): CA 44.772 44.772 45.079 -0.307 RESID 23 (G): H 8.139 8.139 8.221 -0.082 RESID 24 (G): N 107.826 107.826 106.759 1.067 RESID 24 (G): C 175.046 175.046 173.837 1.209 RESID 24 (G): CA 44.422 44.422 45.182 -0.760 RESID 24 (G): H 8.497 8.497 8.228 0.269 RESID 25 (G): N 108.830 108.830 111.707 -2.877 RESID 25 (G): C 176.272 176.272 175.924 0.348 RESID 25 (G): CA 47.101 47.101 45.147 1.954 RESID 25 (G): H 8.616 8.616 8.172 0.444 RESID 26 (R): N 123.109 123.109 124.122 -1.013 RESID 26 (R): HA 4.283 4.283 4.181 0.102 RESID 26 (R): C 177.848 177.848 177.993 -0.145 RESID 26 (R): CA 57.663 57.663 58.043 -0.380 RESID 26 (R): CB 29.811 29.811 29.500 0.311 RESID 26 (R): H 8.770 8.770 8.687 0.083 RESID 27 (I): N 118.104 118.104 118.658 -0.554 RESID 27 (I): HA 3.787 3.787 3.771 0.016 RESID 27 (I): C 177.473 177.473 177.691 -0.218 RESID 27 (I): CA 63.036 63.036 64.342 -1.306 RESID 27 (I): CB 36.664 36.664 37.508 -0.844 RESID 27 (I): H 7.708 7.708 8.052 -0.344 RESID 28 (E): N 119.934 119.934 119.490 0.444 RESID 28 (E): HA 3.954 3.954 3.931 0.023 RESID 28 (E): C 179.514 179.514 178.806 0.708 RESID 28 (E): CA 59.450 59.450 59.415 0.035 RESID 28 (E): CB 29.600 29.600 29.360 0.240 RESID 28 (E): H 7.872 7.872 7.898 -0.026 RESID 29 (E): N 118.134 118.134 119.583 -1.449 RESID 29 (E): HA 4.028 4.028 4.126 -0.098 RESID 29 (E): C 179.182 179.182 179.275 -0.093 RESID 29 (E): CA 59.173 59.173 58.571 0.602 RESID 29 (E): CB 29.503 29.503 29.229 0.274 RESID 29 (E): H 8.166 8.166 7.691 0.475 RESID 30 (L): N 120.242 120.242 117.879 2.363 RESID 30 (L): HA 4.028 4.028 4.184 -0.156 RESID 30 (L): C 178.796 178.796 178.677 0.119 RESID 30 (L): CA 57.654 57.654 56.350 1.304 RESID 30 (L): CB 41.629 41.629 41.857 -0.228 RESID 30 (L): H 7.695 7.695 7.501 0.194 RESID 31 (K): N 120.506 120.506 120.612 -0.106 RESID 31 (K): HA 3.532 3.532 4.044 -0.512 RESID 31 (K): C 178.919 178.919 178.237 0.682 RESID 31 (K): CA 60.240 60.240 59.333 0.907 RESID 31 (K): CB 32.015 32.015 32.343 -0.327 RESID 31 (K): H 8.561 8.561 7.749 0.812 RESID 32 (K): N 118.566 118.566 118.930 -0.364 RESID 32 (K): C 179.392 179.392 179.029 0.363 RESID 32 (K): CA 59.356 59.356 59.847 -0.491 RESID 32 (K): CB 32.117 32.117 32.406 -0.288 RESID 32 (K): H 7.699 7.699 7.569 0.130 RESID 33 (K): N 118.964 118.964 118.034 0.930 RESID 33 (K): HA 4.117 4.117 4.055 0.062 RESID 33 (K): C 178.355 178.355 178.527 -0.172 RESID 33 (K): CA 58.633 58.633 59.142 -0.509 RESID 33 (K): CB 31.904 31.904 32.379 -0.475 RESID 33 (K): H 7.752 7.752 7.670 0.082 RESID 34 (C): N 119.956 119.956 118.085 1.871 RESID 34 (C): HA 3.967 3.967 4.122 -0.155 RESID 34 (C): C 175.521 175.521 176.856 -1.335 RESID 34 (C): CA 60.987 60.987 62.424 -1.437 RESID 34 (C): CB 36.600 36.600 26.426 10.174 RESID 34 (C): H 8.393 8.393 7.507 0.886 RESID 35 (E): N 120.327 120.327 120.061 0.266 RESID 35 (E): HA 3.891 3.891 3.936 -0.045 RESID 35 (E): C 179.684 179.684 178.798 0.886 RESID 35 (E): CA 60.059 60.059 59.340 0.719 RESID 35 (E): CB 29.718 29.718 28.753 0.965 RESID 35 (E): H 8.558 8.558 7.823 0.735 RESID 36 (E): N 120.190 120.190 119.483 0.707 RESID 36 (E): HA 4.051 4.051 3.936 0.115 RESID 36 (E): C 179.408 179.408 179.000 0.408 RESID 36 (E): CA 59.148 59.148 58.768 0.380 RESID 36 (E): CB 29.766 29.766 28.939 0.827 RESID 36 (E): H 8.038 8.038 7.839 0.199 RESID 37 (L): N 121.102 121.102 120.853 0.249 RESID 37 (L): HA 4.079 4.079 4.185 -0.106 RESID 37 (L): C 178.279 178.279 178.319 -0.040 RESID 37 (L): CA 57.803 57.803 57.158 0.645 RESID 37 (L): CB 41.502 41.502 41.826 -0.324 RESID 37 (L): H 8.065 8.065 7.479 0.586 RESID 38 (K): N 119.980 119.980 118.925 1.055 RESID 38 (K): HA 3.851 3.851 3.958 -0.107 RESID 38 (K): C 178.919 178.919 179.174 -0.255 RESID 38 (K): CA 60.794 60.794 60.011 0.783 RESID 38 (K): CB 32.863 32.863 32.237 0.625 RESID 38 (K): H 8.741 8.741 7.905 0.836 RESID 39 (K): N 118.307 118.307 117.569 0.738 RESID 39 (K): HA 4.125 4.125 3.986 0.139 RESID 39 (K): C 178.622 178.622 178.439 0.183 RESID 39 (K): CA 58.993 58.993 59.152 -0.159 RESID 39 (K): CB 32.097 32.097 31.758 0.339 RESID 39 (K): H 7.584 7.584 7.674 -0.090 RESID 40 (K): N 118.826 118.826 119.544 -0.718 RESID 40 (K): HA 4.069 4.069 4.137 -0.068 RESID 40 (K): C 179.802 179.802 178.997 0.805 RESID 40 (K): CA 59.322 59.322 58.696 0.626 RESID 40 (K): CB 32.505 32.505 32.461 0.044 RESID 40 (K): H 7.945 7.945 7.351 0.594 RESID 41 (I): N 118.958 118.958 118.006 0.952 RESID 41 (I): HA 3.659 3.659 3.719 -0.060 RESID 41 (I): C 178.146 178.146 176.570 1.576 RESID 41 (I): CA 65.037 65.037 64.280 0.757 RESID 41 (I): CB 37.950 37.950 38.140 -0.190 RESID 41 (I): H 8.369 8.369 8.029 0.340 RESID 42 (E): N 120.331 120.331 116.785 3.546 RESID 42 (E): HA 4.094 4.094 4.034 0.060 RESID 42 (E): C 178.697 178.697 177.654 1.043 RESID 42 (E): CA 58.927 58.927 58.202 0.725 RESID 42 (E): CB 29.399 29.399 29.955 -0.556 RESID 42 (E): H 7.805 7.805 7.630 0.175 RESID 43 (E): N 117.120 117.120 118.014 -0.894 RESID 43 (E): HA 4.291 4.291 4.182 0.109 RESID 43 (E): C 177.551 177.551 177.529 0.022 RESID 43 (E): CA 56.800 56.800 56.844 -0.044 RESID 43 (E): CB 29.931 29.931 29.617 0.314 RESID 43 (E): H 7.701 7.701 7.648 0.053 RESID 44 (L): N 120.940 120.940 119.981 0.959 RESID 44 (L): HA 4.251 4.251 4.018 0.233 RESID 44 (L): C 178.596 178.596 177.766 0.830 RESID 44 (L): CA 56.448 56.448 55.652 0.796 RESID 44 (L): CB 42.519 42.519 42.345 0.174 RESID 44 (L): H 7.581 7.581 7.370 0.211 RESID 45 (G): N 108.689 108.689 107.445 1.244 RESID 45 (G): C 174.853 174.853 173.709 1.144 RESID 45 (G): CA 46.233 46.233 45.380 0.853 RESID 45 (G): H 8.232 8.232 8.478 -0.246 RESID 46 (G): N 108.029 108.029 108.152 -0.123 RESID 46 (G): C 174.351 174.351 173.452 0.899 RESID 46 (G): CA 45.105 45.105 45.841 -0.736 RESID 46 (G): H 8.176 8.176 8.047 0.129 RESID 47 (G): N 108.183 108.183 109.788 -1.605 RESID 47 (G): C 174.671 174.671 174.579 0.092 RESID 47 (G): CA 45.254 45.254 45.891 -0.637 RESID 47 (G): H 8.290 8.290 8.114 0.176 RESID 48 (G): N 108.616 108.616 107.792 0.824 RESID 48 (G): C 174.321 174.321 174.760 -0.439 RESID 48 (G): CA 45.192 45.192 45.308 -0.116 RESID 48 (G): H 8.027 8.027 8.308 -0.281 RESID 49 (E): N 121.057 121.057 120.181 0.876 RESID 49 (E): HA 4.425 4.425 4.466 -0.041 RESID 49 (E): C 177.072 177.072 177.994 -0.922 RESID 49 (E): CA 56.330 56.330 56.795 -0.465 RESID 49 (E): CB 29.602 29.602 29.926 -0.324 RESID 49 (E): H 8.486 8.486 8.269 0.217 RESID 50 (V): N 122.122 122.122 119.401 2.721 RESID 50 (V): HA 3.792 3.792 3.673 0.119 RESID 50 (V): C 176.774 176.774 178.116 -1.342 RESID 50 (V): CA 64.864 64.864 65.631 -0.767 RESID 50 (V): CB 32.179 32.179 31.567 0.612 RESID 50 (V): H 8.095 8.095 7.865 0.230 RESID 51 (K): N 120.602 120.602 118.160 2.442 RESID 51 (K): HA 4.195 4.195 4.073 0.122 RESID 51 (K): C 178.530 178.530 177.863 0.667 RESID 51 (K): CA 59.348 59.348 59.068 0.280 RESID 51 (K): CB 32.265 32.265 31.997 0.268 RESID 51 (K): H 8.268 8.268 8.108 0.160 RESID 52 (K): N 117.547 117.547 120.796 -3.249 RESID 52 (K): HA 4.162 4.162 4.070 0.092 RESID 52 (K): C 179.132 179.132 178.708 0.424 RESID 52 (K): CA 58.811 58.811 59.409 -0.598 RESID 52 (K): CB 32.054 32.054 32.441 -0.388 RESID 52 (K): H 7.595 7.595 7.716 -0.121 RESID 53 (V): N 119.190 119.190 118.385 0.805 RESID 53 (V): HA 3.767 3.767 3.680 0.087 RESID 53 (V): C 177.933 177.933 178.053 -0.120 RESID 53 (V): CA 66.065 66.065 66.158 -0.093 RESID 53 (V): CB 31.248 31.248 31.224 0.024 RESID 53 (V): H 7.597 7.597 7.569 0.028 RESID 54 (E): N 120.226 120.226 119.572 0.654 RESID 54 (E): HA 3.833 3.833 4.020 -0.187 RESID 54 (E): C 179.352 179.352 178.493 0.859 RESID 54 (E): CA 59.153 59.153 59.382 -0.229 RESID 54 (E): CB 29.224 29.224 29.406 -0.182 RESID 54 (E): H 8.609 8.609 7.842 0.767 RESID 55 (E): N 119.148 119.148 118.936 0.212 RESID 55 (E): HA 4.084 4.084 4.132 -0.048 RESID 55 (E): C 179.084 179.084 178.762 0.322 RESID 55 (E): CA 59.295 59.295 58.972 0.323 RESID 55 (E): CB 29.361 29.361 29.620 -0.259 RESID 55 (E): H 7.713 7.713 7.711 0.002 RESID 56 (E): N 120.301 120.301 119.032 1.269 RESID 56 (E): HA 4.079 4.079 4.111 -0.032 RESID 56 (E): C 179.773 179.773 179.147 0.626 RESID 56 (E): CA 59.528 59.528 59.247 0.281 RESID 56 (E): CB 30.162 30.162 29.797 0.365 RESID 56 (E): H 7.899 7.899 7.567 0.332 RESID 57 (V): N 121.536 121.536 118.240 3.296 RESID 57 (V): HA 3.540 3.540 3.765 -0.225 RESID 57 (V): C 176.984 176.984 177.485 -0.501 RESID 57 (V): CA 66.734 66.734 65.440 1.294 RESID 57 (V): CB 31.425 31.425 31.657 -0.232 RESID 57 (V): H 8.652 8.652 7.565 1.087 RESID 58 (K): N 120.219 120.219 119.994 0.225 RESID 58 (K): HA 4.199 4.199 4.058 0.141 RESID 58 (K): C 178.972 178.972 178.414 0.558 RESID 58 (K): CA 59.357 59.357 59.536 -0.179 RESID 58 (K): CB 32.186 32.186 32.093 0.093 RESID 58 (K): H 7.791 7.791 7.463 0.328 RESID 59 (K): N 118.252 118.252 119.870 -1.618 RESID 59 (K): HA 4.069 4.069 4.136 -0.067 RESID 59 (K): C 179.180 179.180 178.352 0.828 RESID 59 (K): CA 59.285 59.285 59.274 0.011 RESID 59 (K): CB 32.345 32.345 32.381 -0.036 RESID 59 (K): H 7.849 7.849 7.524 0.325 RESID 60 (L): N 121.243 121.243 119.805 1.438 RESID 60 (L): HA 4.242 4.242 4.118 0.124 RESID 60 (L): C 178.413 178.413 178.208 0.205 RESID 60 (L): CA 57.798 57.798 57.234 0.564 RESID 60 (L): CB 41.150 41.150 42.142 -0.991 RESID 60 (L): H 7.825 7.825 7.579 0.246 RESID 61 (E): N 118.844 118.844 120.072 -1.228 RESID 61 (E): HA 3.800 3.800 3.926 -0.126 RESID 61 (E): C 179.078 179.078 178.555 0.523 RESID 61 (E): CA 60.104 60.104 59.981 0.123 RESID 61 (E): CB 29.864 29.864 29.643 0.221 RESID 61 (E): H 8.582 8.582 7.707 0.875 RESID 62 (E): N 117.659 117.659 118.764 -1.105 RESID 62 (E): HA 3.990 3.990 4.035 -0.045 RESID 62 (E): C 178.847 178.847 178.937 -0.090 RESID 62 (E): CA 59.067 59.067 58.960 0.107 RESID 62 (E): CB 29.440 29.440 29.653 -0.213 RESID 62 (E): H 8.032 8.032 7.617 0.415 RESID 63 (E): N 119.290 119.290 119.404 -0.114 RESID 63 (E): HA 4.012 4.012 4.090 -0.078 RESID 63 (E): C 179.784 179.784 179.387 0.397 RESID 63 (E): CA 59.300 59.300 59.211 0.089 RESID 63 (E): CB 29.728 29.728 29.485 0.243 RESID 63 (E): H 7.958 7.958 7.421 0.537 RESID 64 (I): N 118.453 118.453 119.103 -0.650 RESID 64 (I): HA 3.711 3.711 3.758 -0.047 RESID 64 (I): C 177.655 177.655 177.143 0.512 RESID 64 (I): CA 64.256 64.256 64.087 0.169 RESID 64 (I): CB 38.002 38.002 37.531 0.471 RESID 64 (I): H 8.160 8.160 7.543 0.617 RESID 65 (K): N 118.871 118.871 117.987 0.884 RESID 65 (K): HA 4.111 4.111 4.137 -0.026 RESID 65 (K): C 177.076 177.076 177.764 -0.688 RESID 65 (K): CA 58.421 58.421 58.426 -0.005 RESID 65 (K): CB 32.639 32.639 32.352 0.287 RESID 65 (K): H 7.664 7.664 7.537 0.127 RESID 66 (K): N 116.944 116.944 118.244 -1.300 RESID 66 (K): HA 4.320 4.320 4.118 0.202 RESID 66 (K): C 175.897 175.897 177.289 -1.392 RESID 66 (K): CA 56.352 56.352 58.405 -2.053 RESID 66 (K): CB 33.024 33.024 33.135 -0.111 RESID 66 (K): H 7.246 7.246 7.823 -0.577 N HA C CA CB H RESID 4 (V): -2.067 -0.203 -0.493 0.837 0.147 -0.228 RESID 5 (K): 1.408 0.042 -0.622 -0.702 -0.105 -0.638 RESID 6 (A): -0.016 -0.196 1.942 0.771 -0.361 -0.241 RESID 7 (L): -1.087 0.162 -0.230 0.239 -0.066 -0.141 RESID 8 (E): 2.488 -0.107 0.651 0.356 0.232 0.574 RESID 9 (E): 0.595 -0.110 0.999 0.361 0.093 0.170 RESID 10 (K): 1.523 0.030 0.596 0.376 -0.117 0.669 RESID 11 (V): 1.252 0.135 -0.482 0.227 -0.392 0.922 RESID 12 (K): 2.829 0.213 0.578 -0.287 -0.341 0.386 RESID 13 (A): 0.622 -0.079 1.686 0.505 -0.605 0.099 RESID 14 (L): 0.309 0.060 -0.303 0.361 -0.597 0.552 RESID 15 (E): 1.392 -0.292 -0.360 -0.264 -0.765 0.829 RESID 16 (E): -2.565 -0.041 0.194 0.353 0.076 -0.508 RESID 17 (K): 0.118 -0.019 0.718 0.153 -0.190 0.199 RESID 18 (V): -0.905 -0.053 0.390 0.467 -0.211 1.168 RESID 19 (K): -0.699 0.054 0.249 0.592 0.523 -0.324 RESID 20 (A): 0.405 -0.026 0.779 0.547 -0.675 -0.434 RESID 21 (L): 0.469 -0.385 1.882 0.985 -0.806 0.036 RESID 22 (G): 0.477 ----- 0.032 0.997 ----- -0.277 RESID 23 (G): 0.898 ----- 0.886 -0.307 ----- -0.082 RESID 24 (G): 1.067 ----- 1.209 -0.760 ----- 0.269 RESID 25 (G): -2.877 ----- 0.348 1.954 ----- 0.444 RESID 26 (R): -1.013 0.102 -0.145 -0.380 0.311 0.083 RESID 27 (I): -0.554 0.016 -0.218 -1.306 -0.844 -0.344 RESID 28 (E): 0.444 0.023 0.708 0.035 0.240 -0.026 RESID 29 (E): -1.449 -0.098 -0.093 0.602 0.274 0.475 RESID 30 (L): 2.363 -0.156 0.119 1.304 -0.228 0.194 RESID 31 (K): -0.106 -0.512 0.682 0.907 -0.327 0.812 RESID 32 (K): -0.364 ----- 0.363 -0.491 -0.288 0.130 RESID 33 (K): 0.930 0.062 -0.172 -0.509 -0.475 0.082 RESID 34 (C): 1.871 -0.155 -1.335 -1.437 10.174 0.886 RESID 35 (E): 0.266 -0.045 0.886 0.719 0.965 0.735 RESID 36 (E): 0.707 0.115 0.408 0.380 0.827 0.199 RESID 37 (L): 0.249 -0.106 -0.040 0.645 -0.324 0.586 RESID 38 (K): 1.055 -0.107 -0.255 0.783 0.625 0.836 RESID 39 (K): 0.738 0.139 0.183 -0.159 0.339 -0.090 RESID 40 (K): -0.718 -0.068 0.805 0.626 0.044 0.594 RESID 41 (I): 0.952 -0.060 1.576 0.757 -0.190 0.340 RESID 42 (E): 3.546 0.060 1.043 0.725 -0.556 0.175 RESID 43 (E): -0.894 0.109 0.022 -0.044 0.314 0.053 RESID 44 (L): 0.959 0.233 0.830 0.796 0.174 0.211 RESID 45 (G): 1.244 ----- 1.144 0.853 ----- -0.246 RESID 46 (G): -0.123 ----- 0.899 -0.736 ----- 0.129 RESID 47 (G): -1.605 ----- 0.092 -0.637 ----- 0.176 RESID 48 (G): 0.824 ----- -0.439 -0.116 ----- -0.281 RESID 49 (E): 0.876 -0.041 -0.922 -0.465 -0.324 0.217 RESID 50 (V): 2.721 0.119 -1.342 -0.767 0.612 0.230 RESID 51 (K): 2.442 0.122 0.667 0.280 0.268 0.160 RESID 52 (K): -3.249 0.092 0.424 -0.598 -0.388 -0.121 RESID 53 (V): 0.805 0.087 -0.120 -0.093 0.024 0.028 RESID 54 (E): 0.654 -0.187 0.859 -0.229 -0.182 0.767 RESID 55 (E): 0.212 -0.048 0.322 0.323 -0.259 0.002 RESID 56 (E): 1.269 -0.032 0.626 0.281 0.365 0.332 RESID 57 (V): 3.296 -0.225 -0.501 1.294 -0.232 1.087 RESID 58 (K): 0.225 0.141 0.558 -0.179 0.093 0.328 RESID 59 (K): -1.618 -0.067 0.828 0.011 -0.036 0.325 RESID 60 (L): 1.438 0.124 0.205 0.564 -0.991 0.246 RESID 61 (E): -1.228 -0.126 0.523 0.123 0.221 0.875 RESID 62 (E): -1.105 -0.045 -0.090 0.107 -0.213 0.415 RESID 63 (E): -0.114 -0.078 0.397 0.089 0.243 0.537 RESID 64 (I): -0.650 -0.047 0.512 0.169 0.471 0.617 RESID 65 (K): 0.884 -0.026 -0.688 -0.005 0.287 0.127 RESID 66 (K): -1.300 0.202 -1.392 -2.053 -0.111 -0.577 DATA CS_STAT_INFO N RMS: 1.449 ppm Count: 63 Average Difference: -0.326 +/- 1.423 ppm DATA CS_STAT_INFO HA RMS: 0.160 ppm Count: 71 Average Difference: 0.020 +/- 0.160 ppm DATA CS_STAT_INFO C RMS: 0.810 ppm Count: 64 Average Difference: -0.324 +/- 0.748 ppm DATA CS_STAT_INFO CA RMS: 0.721 ppm Count: 64 Average Difference: -0.179 +/- 0.704 ppm DATA CS_STAT_INFO CB RMS: 1.424 ppm Count: 56 Average Difference: -0.111 +/- 1.433 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 64 Average Difference: -0.218 +/- 0.431 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.246 4.246 4.443 -0.197 RESID 3 (R): C 178.379 178.379 177.241 1.138 RESID 3 (R): CA 58.367 58.367 56.720 1.647 RESID 3 (R): CB 30.691 30.691 30.752 -0.061 RESID 3 (R): H 7.905 7.905 8.680 -0.775 RESID 4 (V): N 118.966 118.966 121.155 -2.189 RESID 4 (V): HA 3.803 3.803 4.005 -0.202 RESID 4 (V): C 176.968 176.968 177.332 -0.364 RESID 4 (V): CA 65.441 65.441 64.808 0.633 RESID 4 (V): CB 31.710 31.710 31.325 0.385 RESID 4 (V): H 8.070 8.070 8.201 -0.131 RESID 5 (K): N 122.058 122.058 120.060 1.998 RESID 5 (K): HA 4.154 4.154 4.098 0.056 RESID 5 (K): C 178.553 178.553 178.573 -0.020 RESID 5 (K): CA 58.712 58.712 59.106 -0.394 RESID 5 (K): CB 31.788 31.788 31.449 0.339 RESID 5 (K): H 7.798 7.798 8.432 -0.634 RESID 6 (A): N 119.955 119.955 121.000 -1.045 RESID 6 (A): HA 4.198 4.198 4.267 -0.069 RESID 6 (A): C 180.974 180.974 179.282 1.692 RESID 6 (A): CA 54.850 54.850 54.060 0.790 RESID 6 (A): CB 17.995 17.995 17.985 0.010 RESID 6 (A): H 7.928 7.928 8.259 -0.331 RESID 7 (L): N 119.211 119.211 120.016 -0.805 RESID 7 (L): HA 4.124 4.124 3.939 0.185 RESID 7 (L): C 178.353 178.353 178.504 -0.151 RESID 7 (L): CA 57.658 57.658 57.362 0.296 RESID 7 (L): CB 41.971 41.971 42.040 -0.069 RESID 7 (L): H 7.594 7.594 7.854 -0.260 RESID 8 (E): N 120.258 120.258 118.250 2.008 RESID 8 (E): HA 3.846 3.846 4.000 -0.154 RESID 8 (E): C 179.546 179.546 178.821 0.725 RESID 8 (E): CA 60.006 60.006 59.634 0.372 RESID 8 (E): CB 29.683 29.683 29.657 0.026 RESID 8 (E): H 8.382 8.382 7.765 0.617 RESID 9 (E): N 118.584 118.584 118.629 -0.045 RESID 9 (E): HA 4.039 4.039 4.130 -0.091 RESID 9 (E): C 179.635 179.635 178.667 0.968 RESID 9 (E): CA 59.235 59.235 58.692 0.543 RESID 9 (E): CB 29.358 29.358 29.136 0.222 RESID 9 (E): H 7.908 7.908 7.826 0.082 RESID 10 (K): N 120.956 120.956 120.193 0.763 RESID 10 (K): HA 4.190 4.190 4.129 0.061 RESID 10 (K): C 179.395 179.395 178.971 0.424 RESID 10 (K): CA 59.231 59.231 59.222 0.009 RESID 10 (K): CB 32.211 32.211 32.671 -0.460 RESID 10 (K): H 8.009 8.009 7.411 0.598 RESID 11 (V): N 119.577 119.577 118.355 1.222 RESID 11 (V): HA 3.844 3.844 3.659 0.185 RESID 11 (V): C 177.078 177.078 177.534 -0.456 RESID 11 (V): CA 66.407 66.407 66.132 0.274 RESID 11 (V): CB 31.252 31.252 31.409 -0.157 RESID 11 (V): H 8.488 8.488 7.439 1.049 RESID 12 (K): N 122.864 122.864 118.849 4.015 RESID 12 (K): HA 4.189 4.189 3.987 0.202 RESID 12 (K): C 178.755 178.755 178.486 0.269 RESID 12 (K): CA 59.375 59.375 59.539 -0.164 RESID 12 (K): CB 31.991 31.991 32.177 -0.186 RESID 12 (K): H 7.944 7.944 7.645 0.299 RESID 13 (A): N 121.202 121.202 120.470 0.732 RESID 13 (A): HA 4.209 4.209 4.271 -0.062 RESID 13 (A): C 181.060 181.060 179.590 1.470 RESID 13 (A): CA 54.710 54.710 54.137 0.573 RESID 13 (A): CB 17.861 17.861 18.349 -0.488 RESID 13 (A): H 7.563 7.563 7.402 0.161 RESID 14 (L): N 120.014 120.014 119.834 0.180 RESID 14 (L): HA 4.072 4.072 4.003 0.069 RESID 14 (L): C 177.862 177.862 178.065 -0.203 RESID 14 (L): CA 57.864 57.864 57.533 0.331 RESID 14 (L): CB 41.539 41.539 42.145 -0.606 RESID 14 (L): H 8.087 8.087 7.498 0.589 RESID 15 (E): N 121.644 121.644 120.124 1.520 RESID 15 (E): HA 3.692 3.692 3.988 -0.296 RESID 15 (E): C 177.819 177.819 178.303 -0.484 RESID 15 (E): CA 59.239 59.239 59.369 -0.130 RESID 15 (E): CB 28.865 28.865 29.478 -0.613 RESID 15 (E): H 8.542 8.542 7.687 0.855 RESID 16 (E): N 116.016 116.016 118.481 -2.465 RESID 16 (E): HA 3.955 3.955 4.008 -0.053 RESID 16 (E): C 179.159 179.159 178.885 0.274 RESID 16 (E): CA 59.324 59.324 59.148 0.176 RESID 16 (E): CB 29.060 29.060 29.226 -0.166 RESID 16 (E): H 7.492 7.492 7.983 -0.491 RESID 17 (K): N 118.546 118.546 119.112 -0.566 RESID 17 (K): HA 4.117 4.117 4.144 -0.027 RESID 17 (K): C 178.976 178.976 178.990 -0.014 RESID 17 (K): CA 58.837 58.837 58.923 -0.086 RESID 17 (K): CB 32.538 32.538 32.818 -0.280 RESID 17 (K): H 7.720 7.720 7.477 0.243 RESID 18 (V): N 118.376 118.376 119.411 -1.035 RESID 18 (V): HA 3.711 3.711 3.642 0.069 RESID 18 (V): C 178.765 178.765 178.746 0.019 RESID 18 (V): CA 66.237 66.237 66.370 -0.133 RESID 18 (V): CB 31.682 31.682 31.639 0.043 RESID 18 (V): H 8.754 8.754 7.474 1.280 RESID 19 (K): N 118.817 118.817 120.310 -1.493 RESID 19 (K): HA 4.078 4.078 4.008 0.070 RESID 19 (K): C 178.049 178.049 177.681 0.368 RESID 19 (K): CA 59.731 59.731 59.270 0.461 RESID 19 (K): CB 32.523 32.523 32.069 0.454 RESID 19 (K): H 8.299 8.299 8.597 -0.298 RESID 20 (A): N 119.656 119.656 118.965 0.691 RESID 20 (A): HA 4.347 4.347 4.366 -0.019 RESID 20 (A): C 178.532 178.532 177.920 0.612 RESID 20 (A): CA 52.853 52.853 52.191 0.662 RESID 20 (A): CB 18.832 18.832 19.328 -0.496 RESID 20 (A): H 7.425 7.425 7.682 -0.257 RESID 21 (L): N 118.594 118.594 119.476 -0.882 RESID 21 (L): HA 4.297 4.297 4.323 -0.026 RESID 21 (L): C 177.784 177.784 176.617 1.167 RESID 21 (L): CA 55.750 55.750 54.987 0.763 RESID 21 (L): CB 42.898 42.898 43.227 -0.329 RESID 21 (L): H 7.508 7.508 7.691 -0.183 RESID 22 (G): N 106.650 106.650 106.577 0.073 RESID 22 (G): C 173.605 173.605 173.258 0.347 RESID 22 (G): CA 45.330 45.330 44.649 0.681 RESID 22 (G): H 7.814 7.814 8.344 -0.530 RESID 23 (G): N 108.011 108.011 109.886 -1.875 RESID 23 (G): C 174.061 174.061 172.977 1.084 RESID 23 (G): CA 44.772 44.772 45.193 -0.421 RESID 23 (G): H 8.139 8.139 8.013 0.126 RESID 24 (G): N 107.826 107.826 108.872 -1.046 RESID 24 (G): C 175.046 175.046 173.819 1.227 RESID 24 (G): CA 44.422 44.422 45.072 -0.649 RESID 24 (G): H 8.497 8.497 8.323 0.174 RESID 25 (G): N 108.830 108.830 112.578 -3.748 RESID 25 (G): C 176.272 176.272 175.014 1.258 RESID 25 (G): CA 47.101 47.101 45.855 1.246 RESID 25 (G): H 8.616 8.616 7.820 0.796 RESID 26 (R): N 123.109 123.109 123.890 -0.781 RESID 26 (R): HA 4.283 4.283 4.115 0.168 RESID 26 (R): C 177.848 177.848 177.954 -0.106 RESID 26 (R): CA 57.663 57.663 58.041 -0.378 RESID 26 (R): CB 29.811 29.811 29.346 0.465 RESID 26 (R): H 8.770 8.770 8.596 0.174 RESID 27 (I): N 118.104 118.104 118.302 -0.198 RESID 27 (I): HA 3.787 3.787 3.872 -0.085 RESID 27 (I): C 177.473 177.473 177.874 -0.401 RESID 27 (I): CA 63.036 63.036 64.026 -0.990 RESID 27 (I): CB 36.664 36.664 37.309 -0.645 RESID 27 (I): H 7.708 7.708 7.931 -0.223 RESID 28 (E): N 119.934 119.934 120.381 -0.447 RESID 28 (E): HA 3.954 3.954 3.976 -0.022 RESID 28 (E): C 179.514 179.514 178.531 0.983 RESID 28 (E): CA 59.450 59.450 59.333 0.117 RESID 28 (E): CB 29.600 29.600 29.153 0.447 RESID 28 (E): H 7.872 7.872 7.773 0.099 RESID 29 (E): N 118.134 118.134 119.623 -1.489 RESID 29 (E): HA 4.028 4.028 4.125 -0.097 RESID 29 (E): C 179.182 179.182 179.254 -0.072 RESID 29 (E): CA 59.173 59.173 58.827 0.346 RESID 29 (E): CB 29.503 29.503 29.299 0.204 RESID 29 (E): H 8.166 8.166 7.618 0.548 RESID 30 (L): N 120.242 120.242 118.111 2.131 RESID 30 (L): HA 4.028 4.028 4.098 -0.070 RESID 30 (L): C 178.796 178.796 178.808 -0.012 RESID 30 (L): CA 57.654 57.654 56.643 1.011 RESID 30 (L): CB 41.629 41.629 41.771 -0.142 RESID 30 (L): H 7.695 7.695 7.617 0.078 RESID 31 (K): N 120.506 120.506 120.258 0.248 RESID 31 (K): HA 3.532 3.532 4.036 -0.504 RESID 31 (K): C 178.919 178.919 178.205 0.714 RESID 31 (K): CA 60.240 60.240 59.307 0.933 RESID 31 (K): CB 32.015 32.015 32.233 -0.218 RESID 31 (K): H 8.561 8.561 7.567 0.994 RESID 32 (K): N 118.566 118.566 118.757 -0.191 RESID 32 (K): C 179.392 179.392 179.145 0.247 RESID 32 (K): CA 59.356 59.356 59.730 -0.374 RESID 32 (K): CB 32.117 32.117 32.333 -0.216 RESID 32 (K): H 7.699 7.699 7.522 0.177 RESID 33 (K): N 118.964 118.964 117.676 1.288 RESID 33 (K): HA 4.117 4.117 4.256 -0.139 RESID 33 (K): C 178.355 178.355 178.314 0.041 RESID 33 (K): CA 58.633 58.633 57.396 1.237 RESID 33 (K): CB 31.904 31.904 31.915 -0.011 RESID 33 (K): H 7.752 7.752 7.585 0.167 RESID 34 (C): N 119.956 119.956 119.631 0.325 RESID 34 (C): HA 3.967 3.967 4.120 -0.153 RESID 34 (C): C 175.521 175.521 176.381 -0.860 RESID 34 (C): CA 60.987 60.987 63.253 -2.266 RESID 34 (C): CB 36.600 36.600 26.650 9.950 RESID 34 (C): H 8.393 8.393 7.859 0.534 RESID 35 (E): N 120.327 120.327 119.314 1.013 RESID 35 (E): HA 3.891 3.891 3.951 -0.060 RESID 35 (E): C 179.684 179.684 178.679 1.005 RESID 35 (E): CA 60.059 60.059 59.390 0.669 RESID 35 (E): CB 29.718 29.718 28.615 1.103 RESID 35 (E): H 8.558 8.558 7.991 0.567 RESID 36 (E): N 120.190 120.190 119.756 0.434 RESID 36 (E): HA 4.051 4.051 4.072 -0.021 RESID 36 (E): C 179.408 179.408 178.877 0.531 RESID 36 (E): CA 59.148 59.148 58.925 0.223 RESID 36 (E): CB 29.766 29.766 29.501 0.265 RESID 36 (E): H 8.038 8.038 7.634 0.404 RESID 37 (L): N 121.102 121.102 121.081 0.021 RESID 37 (L): HA 4.079 4.079 4.079 0.000 RESID 37 (L): C 178.279 178.279 178.633 -0.354 RESID 37 (L): CA 57.803 57.803 57.694 0.109 RESID 37 (L): CB 41.502 41.502 41.730 -0.228 RESID 37 (L): H 8.065 8.065 7.457 0.608 RESID 38 (K): N 119.980 119.980 118.852 1.128 RESID 38 (K): HA 3.851 3.851 3.854 -0.003 RESID 38 (K): C 178.919 178.919 179.285 -0.366 RESID 38 (K): CA 60.794 60.794 59.903 0.891 RESID 38 (K): CB 32.863 32.863 32.413 0.450 RESID 38 (K): H 8.741 8.741 7.576 1.165 RESID 39 (K): N 118.307 118.307 116.144 2.163 RESID 39 (K): HA 4.125 4.125 4.010 0.115 RESID 39 (K): C 178.622 178.622 178.314 0.308 RESID 39 (K): CA 58.993 58.993 59.097 -0.104 RESID 39 (K): CB 32.097 32.097 31.779 0.318 RESID 39 (K): H 7.584 7.584 7.744 -0.160 RESID 40 (K): N 118.826 118.826 119.657 -0.831 RESID 40 (K): HA 4.069 4.069 4.156 -0.087 RESID 40 (K): C 179.802 179.802 178.740 1.062 RESID 40 (K): CA 59.322 59.322 58.686 0.636 RESID 40 (K): CB 32.505 32.505 32.435 0.070 RESID 40 (K): H 7.945 7.945 7.527 0.418 RESID 41 (I): N 118.958 118.958 118.454 0.504 RESID 41 (I): HA 3.659 3.659 3.768 -0.109 RESID 41 (I): C 178.146 178.146 176.898 1.248 RESID 41 (I): CA 65.037 65.037 64.159 0.878 RESID 41 (I): CB 37.950 37.950 37.859 0.091 RESID 41 (I): H 8.369 8.369 8.027 0.342 RESID 42 (E): N 120.331 120.331 116.513 3.818 RESID 42 (E): HA 4.094 4.094 4.182 -0.088 RESID 42 (E): C 178.697 178.697 177.545 1.152 RESID 42 (E): CA 58.927 58.927 58.412 0.515 RESID 42 (E): CB 29.399 29.399 30.258 -0.859 RESID 42 (E): H 7.805 7.805 7.513 0.292 RESID 43 (E): N 117.120 117.120 116.780 0.340 RESID 43 (E): HA 4.291 4.291 4.156 0.135 RESID 43 (E): C 177.551 177.551 177.620 -0.069 RESID 43 (E): CA 56.800 56.800 57.083 -0.283 RESID 43 (E): CB 29.931 29.931 29.671 0.261 RESID 43 (E): H 7.701 7.701 7.652 0.049 RESID 44 (L): N 120.940 120.940 120.290 0.650 RESID 44 (L): HA 4.251 4.251 4.131 0.120 RESID 44 (L): C 178.596 178.596 177.741 0.855 RESID 44 (L): CA 56.448 56.448 55.842 0.606 RESID 44 (L): CB 42.519 42.519 42.446 0.073 RESID 44 (L): H 7.581 7.581 7.367 0.214 RESID 45 (G): N 108.689 108.689 105.884 2.805 RESID 45 (G): C 174.853 174.853 174.388 0.465 RESID 45 (G): CA 46.233 46.233 45.987 0.246 RESID 45 (G): H 8.232 8.232 8.885 -0.653 RESID 46 (G): N 108.029 108.029 108.250 -0.221 RESID 46 (G): C 174.351 174.351 174.837 -0.486 RESID 46 (G): CA 45.105 45.105 45.822 -0.717 RESID 46 (G): H 8.176 8.176 8.751 -0.575 RESID 47 (G): N 108.183 108.183 108.553 -0.370 RESID 47 (G): C 174.671 174.671 175.413 -0.742 RESID 47 (G): CA 45.254 45.254 44.513 0.741 RESID 47 (G): H 8.290 8.290 7.962 0.328 RESID 48 (G): N 108.616 108.616 106.517 2.099 RESID 48 (G): C 174.321 174.321 174.553 -0.232 RESID 48 (G): CA 45.192 45.192 45.582 -0.390 RESID 48 (G): H 8.027 8.027 8.256 -0.229 RESID 49 (E): N 121.057 121.057 120.839 0.218 RESID 49 (E): HA 4.425 4.425 4.455 -0.030 RESID 49 (E): C 177.072 177.072 178.113 -1.041 RESID 49 (E): CA 56.330 56.330 56.780 -0.450 RESID 49 (E): CB 29.602 29.602 29.684 -0.082 RESID 49 (E): H 8.486 8.486 8.200 0.286 RESID 50 (V): N 122.122 122.122 121.377 0.745 RESID 50 (V): HA 3.792 3.792 3.651 0.141 RESID 50 (V): C 176.774 176.774 176.649 0.125 RESID 50 (V): CA 64.864 64.864 65.384 -0.520 RESID 50 (V): CB 32.179 32.179 31.633 0.546 RESID 50 (V): H 8.095 8.095 7.714 0.381 RESID 51 (K): N 120.602 120.602 116.550 4.052 RESID 51 (K): HA 4.195 4.195 3.964 0.231 RESID 51 (K): C 178.530 178.530 178.322 0.208 RESID 51 (K): CA 59.348 59.348 58.972 0.376 RESID 51 (K): CB 32.265 32.265 31.695 0.570 RESID 51 (K): H 8.268 8.268 8.230 0.038 RESID 52 (K): N 117.547 117.547 120.853 -3.306 RESID 52 (K): HA 4.162 4.162 4.073 0.089 RESID 52 (K): C 179.132 179.132 178.983 0.149 RESID 52 (K): CA 58.811 58.811 59.303 -0.492 RESID 52 (K): CB 32.054 32.054 32.485 -0.431 RESID 52 (K): H 7.595 7.595 7.848 -0.253 RESID 53 (V): N 119.190 119.190 119.794 -0.604 RESID 53 (V): HA 3.767 3.767 3.598 0.169 RESID 53 (V): C 177.933 177.933 177.903 0.030 RESID 53 (V): CA 66.065 66.065 65.967 0.098 RESID 53 (V): CB 31.248 31.248 31.402 -0.154 RESID 53 (V): H 7.597 7.597 7.692 -0.095 RESID 54 (E): N 120.226 120.226 118.314 1.912 RESID 54 (E): HA 3.833 3.833 3.999 -0.166 RESID 54 (E): C 179.352 179.352 178.759 0.593 RESID 54 (E): CA 59.153 59.153 59.417 -0.264 RESID 54 (E): CB 29.224 29.224 29.137 0.087 RESID 54 (E): H 8.609 8.609 7.634 0.975 RESID 55 (E): N 119.148 119.148 119.636 -0.488 RESID 55 (E): HA 4.084 4.084 4.143 -0.059 RESID 55 (E): C 179.084 179.084 178.623 0.461 RESID 55 (E): CA 59.295 59.295 58.878 0.417 RESID 55 (E): CB 29.361 29.361 29.722 -0.361 RESID 55 (E): H 7.713 7.713 8.171 -0.458 RESID 56 (E): N 120.301 120.301 119.146 1.155 RESID 56 (E): HA 4.079 4.079 4.136 -0.057 RESID 56 (E): C 179.773 179.773 179.201 0.572 RESID 56 (E): CA 59.528 59.528 59.286 0.242 RESID 56 (E): CB 30.162 30.162 29.787 0.375 RESID 56 (E): H 7.899 7.899 7.550 0.349 RESID 57 (V): N 121.536 121.536 118.684 2.852 RESID 57 (V): HA 3.540 3.540 3.820 -0.280 RESID 57 (V): C 176.984 176.984 177.812 -0.828 RESID 57 (V): CA 66.734 66.734 65.463 1.271 RESID 57 (V): CB 31.425 31.425 31.481 -0.056 RESID 57 (V): H 8.652 8.652 7.584 1.068 RESID 58 (K): N 120.219 120.219 119.988 0.231 RESID 58 (K): HA 4.199 4.199 4.088 0.111 RESID 58 (K): C 178.972 178.972 178.503 0.469 RESID 58 (K): CA 59.357 59.357 59.277 0.080 RESID 58 (K): CB 32.186 32.186 32.087 0.099 RESID 58 (K): H 7.791 7.791 7.447 0.344 RESID 59 (K): N 118.252 118.252 119.801 -1.549 RESID 59 (K): HA 4.069 4.069 4.148 -0.079 RESID 59 (K): C 179.180 179.180 178.597 0.583 RESID 59 (K): CA 59.285 59.285 59.310 -0.025 RESID 59 (K): CB 32.345 32.345 32.260 0.085 RESID 59 (K): H 7.849 7.849 7.511 0.338 RESID 60 (L): N 121.243 121.243 119.758 1.485 RESID 60 (L): HA 4.242 4.242 4.082 0.160 RESID 60 (L): C 178.413 178.413 178.232 0.181 RESID 60 (L): CA 57.798 57.798 57.482 0.316 RESID 60 (L): CB 41.150 41.150 42.170 -1.020 RESID 60 (L): H 7.825 7.825 7.645 0.180 RESID 61 (E): N 118.844 118.844 120.015 -1.171 RESID 61 (E): HA 3.800 3.800 3.929 -0.129 RESID 61 (E): C 179.078 179.078 178.505 0.573 RESID 61 (E): CA 60.104 60.104 59.922 0.182 RESID 61 (E): CB 29.864 29.864 29.660 0.204 RESID 61 (E): H 8.582 8.582 7.724 0.858 RESID 62 (E): N 117.659 117.659 118.798 -1.139 RESID 62 (E): HA 3.990 3.990 4.041 -0.051 RESID 62 (E): C 178.847 178.847 178.895 -0.048 RESID 62 (E): CA 59.067 59.067 59.011 0.056 RESID 62 (E): CB 29.440 29.440 29.661 -0.221 RESID 62 (E): H 8.032 8.032 7.624 0.408 RESID 63 (E): N 119.290 119.290 119.393 -0.103 RESID 63 (E): HA 4.012 4.012 4.094 -0.082 RESID 63 (E): C 179.784 179.784 179.432 0.352 RESID 63 (E): CA 59.300 59.300 59.338 -0.038 RESID 63 (E): CB 29.728 29.728 29.562 0.166 RESID 63 (E): H 7.958 7.958 7.432 0.526 RESID 64 (I): N 118.453 118.453 119.179 -0.726 RESID 64 (I): HA 3.711 3.711 3.742 -0.031 RESID 64 (I): C 177.655 177.655 178.493 -0.838 RESID 64 (I): CA 64.256 64.256 64.164 0.092 RESID 64 (I): CB 38.002 38.002 37.586 0.416 RESID 64 (I): H 8.160 8.160 7.587 0.573 RESID 65 (K): N 118.871 118.871 118.940 -0.069 RESID 65 (K): HA 4.111 4.111 4.088 0.023 RESID 65 (K): C 177.076 177.076 177.802 -0.726 RESID 65 (K): CA 58.421 58.421 58.839 -0.418 RESID 65 (K): CB 32.639 32.639 32.212 0.427 RESID 65 (K): H 7.664 7.664 7.479 0.185 RESID 66 (K): N 116.944 116.944 118.372 -1.428 RESID 66 (K): HA 4.320 4.320 4.098 0.222 RESID 66 (K): C 175.897 175.897 177.679 -1.782 RESID 66 (K): CA 56.352 56.352 58.375 -2.023 RESID 66 (K): CB 33.024 33.024 32.825 0.199 RESID 66 (K): H 7.246 7.246 7.707 -0.461 N HA C CA CB H RESID 4 (V): -2.189 -0.202 -0.364 0.633 0.385 -0.131 RESID 5 (K): 1.998 0.056 -0.020 -0.394 0.339 -0.634 RESID 6 (A): -1.045 -0.069 1.692 0.790 0.010 -0.331 RESID 7 (L): -0.805 0.185 -0.151 0.296 -0.069 -0.260 RESID 8 (E): 2.008 -0.154 0.725 0.372 0.026 0.617 RESID 9 (E): -0.045 -0.091 0.968 0.543 0.222 0.082 RESID 10 (K): 0.763 0.061 0.424 0.009 -0.460 0.598 RESID 11 (V): 1.222 0.185 -0.456 0.274 -0.157 1.049 RESID 12 (K): 4.015 0.202 0.269 -0.164 -0.186 0.299 RESID 13 (A): 0.732 -0.062 1.470 0.573 -0.488 0.161 RESID 14 (L): 0.180 0.069 -0.203 0.331 -0.606 0.589 RESID 15 (E): 1.520 -0.296 -0.484 -0.130 -0.613 0.855 RESID 16 (E): -2.465 -0.053 0.274 0.176 -0.166 -0.491 RESID 17 (K): -0.566 -0.027 -0.014 -0.086 -0.280 0.243 RESID 18 (V): -1.035 0.069 0.019 -0.133 0.043 1.280 RESID 19 (K): -1.493 0.070 0.368 0.461 0.454 -0.298 RESID 20 (A): 0.691 -0.019 0.612 0.662 -0.496 -0.257 RESID 21 (L): -0.882 -0.026 1.167 0.763 -0.329 -0.183 RESID 22 (G): 0.073 ----- 0.347 0.681 ----- -0.530 RESID 23 (G): -1.875 ----- 1.084 -0.421 ----- 0.126 RESID 24 (G): -1.046 ----- 1.227 -0.649 ----- 0.174 RESID 25 (G): -3.748 ----- 1.258 1.246 ----- 0.796 RESID 26 (R): -0.781 0.168 -0.106 -0.378 0.465 0.174 RESID 27 (I): -0.198 -0.085 -0.401 -0.990 -0.645 -0.223 RESID 28 (E): -0.447 -0.022 0.983 0.117 0.447 0.099 RESID 29 (E): -1.489 -0.097 -0.072 0.346 0.204 0.548 RESID 30 (L): 2.131 -0.070 -0.012 1.011 -0.142 0.078 RESID 31 (K): 0.248 -0.504 0.714 0.933 -0.218 0.994 RESID 32 (K): -0.191 ----- 0.247 -0.374 -0.216 0.177 RESID 33 (K): 1.288 -0.139 0.041 1.237 -0.011 0.167 RESID 34 (C): 0.325 -0.153 -0.860 -2.266 9.950 0.534 RESID 35 (E): 1.013 -0.060 1.005 0.669 1.103 0.567 RESID 36 (E): 0.434 -0.021 0.531 0.223 0.265 0.404 RESID 37 (L): 0.021 0.000 -0.354 0.109 -0.228 0.608 RESID 38 (K): 1.128 -0.003 -0.366 0.891 0.450 1.165 RESID 39 (K): 2.163 0.115 0.308 -0.104 0.318 -0.160 RESID 40 (K): -0.831 -0.087 1.062 0.636 0.070 0.418 RESID 41 (I): 0.504 -0.109 1.248 0.878 0.091 0.342 RESID 42 (E): 3.818 -0.088 1.152 0.515 -0.859 0.292 RESID 43 (E): 0.340 0.135 -0.069 -0.283 0.261 0.049 RESID 44 (L): 0.650 0.120 0.855 0.606 0.073 0.214 RESID 45 (G): 2.805 ----- 0.465 0.246 ----- -0.653 RESID 46 (G): -0.221 ----- -0.486 -0.717 ----- -0.575 RESID 47 (G): -0.370 ----- -0.742 0.741 ----- 0.328 RESID 48 (G): 2.099 ----- -0.232 -0.390 ----- -0.229 RESID 49 (E): 0.218 -0.030 -1.041 -0.450 -0.082 0.286 RESID 50 (V): 0.745 0.141 0.125 -0.520 0.546 0.381 RESID 51 (K): 4.052 0.231 0.208 0.376 0.570 0.038 RESID 52 (K): -3.306 0.089 0.149 -0.492 -0.431 -0.253 RESID 53 (V): -0.604 0.169 0.030 0.098 -0.154 -0.095 RESID 54 (E): 1.912 -0.166 0.593 -0.264 0.087 0.975 RESID 55 (E): -0.488 -0.059 0.461 0.417 -0.361 -0.458 RESID 56 (E): 1.155 -0.057 0.572 0.242 0.375 0.349 RESID 57 (V): 2.852 -0.280 -0.828 1.271 -0.056 1.068 RESID 58 (K): 0.231 0.111 0.469 0.080 0.099 0.344 RESID 59 (K): -1.549 -0.079 0.583 -0.025 0.085 0.338 RESID 60 (L): 1.485 0.160 0.181 0.316 -1.020 0.180 RESID 61 (E): -1.171 -0.129 0.573 0.182 0.204 0.858 RESID 62 (E): -1.139 -0.051 -0.048 0.056 -0.221 0.408 RESID 63 (E): -0.103 -0.082 0.352 -0.038 0.166 0.526 RESID 64 (I): -0.726 -0.031 -0.838 0.092 0.416 0.573 RESID 65 (K): -0.069 0.023 -0.726 -0.418 0.427 0.185 RESID 66 (K): -1.428 0.222 -1.782 -2.023 0.199 -0.461 DATA CS_STAT_INFO N RMS: 1.604 ppm Count: 63 Average Difference: -0.199 +/- 1.604 ppm DATA CS_STAT_INFO HA RMS: 0.155 ppm Count: 71 Average Difference: 0.014 +/- 0.155 ppm DATA CS_STAT_INFO C RMS: 0.719 ppm Count: 64 Average Difference: -0.239 +/- 0.684 ppm DATA CS_STAT_INFO CA RMS: 0.690 ppm Count: 64 Average Difference: -0.157 +/- 0.678 ppm DATA CS_STAT_INFO CB RMS: 1.385 ppm Count: 56 Average Difference: -0.175 +/- 1.386 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 64 Average Difference: -0.212 +/- 0.480 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.246 4.246 4.442 -0.196 RESID 3 (R): C 178.379 178.379 177.063 1.316 RESID 3 (R): CA 58.367 58.367 56.885 1.482 RESID 3 (R): CB 30.691 30.691 31.059 -0.368 RESID 3 (R): H 7.905 7.905 8.362 -0.457 RESID 4 (V): N 118.966 118.966 121.316 -2.350 RESID 4 (V): HA 3.803 3.803 3.820 -0.017 RESID 4 (V): C 176.968 176.968 177.107 -0.139 RESID 4 (V): CA 65.441 65.441 65.811 -0.370 RESID 4 (V): CB 31.710 31.710 31.416 0.294 RESID 4 (V): H 8.070 8.070 8.277 -0.207 RESID 5 (K): N 122.058 122.058 120.026 2.032 RESID 5 (K): HA 4.154 4.154 4.341 -0.187 RESID 5 (K): C 178.553 178.553 179.205 -0.652 RESID 5 (K): CA 58.712 58.712 59.377 -0.665 RESID 5 (K): CB 31.788 31.788 32.023 -0.235 RESID 5 (K): H 7.798 7.798 8.441 -0.643 RESID 6 (A): N 119.955 119.955 120.373 -0.418 RESID 6 (A): HA 4.198 4.198 4.301 -0.103 RESID 6 (A): C 180.974 180.974 179.037 1.937 RESID 6 (A): CA 54.850 54.850 54.189 0.661 RESID 6 (A): CB 17.995 17.995 18.118 -0.123 RESID 6 (A): H 7.928 7.928 8.225 -0.297 RESID 7 (L): N 119.211 119.211 119.526 -0.315 RESID 7 (L): HA 4.124 4.124 3.988 0.136 RESID 7 (L): C 178.353 178.353 178.660 -0.307 RESID 7 (L): CA 57.658 57.658 57.367 0.291 RESID 7 (L): CB 41.971 41.971 42.099 -0.128 RESID 7 (L): H 7.594 7.594 7.732 -0.138 RESID 8 (E): N 120.258 120.258 118.202 2.056 RESID 8 (E): HA 3.846 3.846 4.021 -0.175 RESID 8 (E): C 179.546 179.546 178.736 0.810 RESID 8 (E): CA 60.006 60.006 59.615 0.391 RESID 8 (E): CB 29.683 29.683 29.565 0.118 RESID 8 (E): H 8.382 8.382 7.783 0.599 RESID 9 (E): N 118.584 118.584 118.896 -0.312 RESID 9 (E): HA 4.039 4.039 4.095 -0.056 RESID 9 (E): C 179.635 179.635 178.715 0.920 RESID 9 (E): CA 59.235 59.235 58.784 0.451 RESID 9 (E): CB 29.358 29.358 29.099 0.259 RESID 9 (E): H 7.908 7.908 7.770 0.138 RESID 10 (K): N 120.956 120.956 119.901 1.055 RESID 10 (K): HA 4.190 4.190 4.079 0.111 RESID 10 (K): C 179.395 179.395 178.682 0.713 RESID 10 (K): CA 59.231 59.231 58.825 0.406 RESID 10 (K): CB 32.211 32.211 32.551 -0.340 RESID 10 (K): H 8.009 8.009 7.474 0.535 RESID 11 (V): N 119.577 119.577 118.033 1.544 RESID 11 (V): HA 3.844 3.844 3.644 0.200 RESID 11 (V): C 177.078 177.078 177.533 -0.455 RESID 11 (V): CA 66.407 66.407 66.541 -0.134 RESID 11 (V): CB 31.252 31.252 31.711 -0.459 RESID 11 (V): H 8.488 8.488 7.505 0.983 RESID 12 (K): N 122.864 122.864 119.753 3.111 RESID 12 (K): HA 4.189 4.189 3.938 0.251 RESID 12 (K): C 178.755 178.755 177.815 0.940 RESID 12 (K): CA 59.375 59.375 59.712 -0.337 RESID 12 (K): CB 31.991 31.991 32.321 -0.330 RESID 12 (K): H 7.944 7.944 7.602 0.342 RESID 13 (A): N 121.202 121.202 120.550 0.652 RESID 13 (A): HA 4.209 4.209 4.340 -0.131 RESID 13 (A): C 181.060 181.060 179.322 1.738 RESID 13 (A): CA 54.710 54.710 54.118 0.592 RESID 13 (A): CB 17.861 17.861 18.543 -0.682 RESID 13 (A): H 7.563 7.563 7.453 0.110 RESID 14 (L): N 120.014 120.014 119.660 0.354 RESID 14 (L): HA 4.072 4.072 3.999 0.073 RESID 14 (L): C 177.862 177.862 178.227 -0.365 RESID 14 (L): CA 57.864 57.864 57.649 0.215 RESID 14 (L): CB 41.539 41.539 42.157 -0.618 RESID 14 (L): H 8.087 8.087 7.525 0.562 RESID 15 (E): N 121.644 121.644 120.235 1.409 RESID 15 (E): HA 3.692 3.692 4.002 -0.310 RESID 15 (E): C 177.819 177.819 178.179 -0.360 RESID 15 (E): CA 59.239 59.239 59.464 -0.225 RESID 15 (E): CB 28.865 28.865 29.657 -0.791 RESID 15 (E): H 8.542 8.542 7.707 0.835 RESID 16 (E): N 116.016 116.016 118.693 -2.677 RESID 16 (E): HA 3.955 3.955 3.962 -0.007 RESID 16 (E): C 179.159 179.159 179.184 -0.025 RESID 16 (E): CA 59.324 59.324 59.010 0.314 RESID 16 (E): CB 29.060 29.060 28.988 0.072 RESID 16 (E): H 7.492 7.492 7.984 -0.492 RESID 17 (K): N 118.546 118.546 119.108 -0.562 RESID 17 (K): HA 4.117 4.117 4.132 -0.015 RESID 17 (K): C 178.976 178.976 178.072 0.904 RESID 17 (K): CA 58.837 58.837 58.847 -0.010 RESID 17 (K): CB 32.538 32.538 32.561 -0.023 RESID 17 (K): H 7.720 7.720 7.478 0.242 RESID 18 (V): N 118.376 118.376 118.694 -0.318 RESID 18 (V): HA 3.711 3.711 3.775 -0.064 RESID 18 (V): C 178.765 178.765 178.523 0.242 RESID 18 (V): CA 66.237 66.237 65.585 0.652 RESID 18 (V): CB 31.682 31.682 31.822 -0.140 RESID 18 (V): H 8.754 8.754 7.408 1.346 RESID 19 (K): N 118.817 118.817 120.011 -1.194 RESID 19 (K): HA 4.078 4.078 3.995 0.083 RESID 19 (K): C 178.049 178.049 177.711 0.338 RESID 19 (K): CA 59.731 59.731 59.098 0.633 RESID 19 (K): CB 32.523 32.523 32.002 0.521 RESID 19 (K): H 8.299 8.299 8.699 -0.400 RESID 20 (A): N 119.656 119.656 119.036 0.620 RESID 20 (A): HA 4.347 4.347 4.366 -0.019 RESID 20 (A): C 178.532 178.532 177.787 0.745 RESID 20 (A): CA 52.853 52.853 51.772 1.081 RESID 20 (A): CB 18.832 18.832 19.495 -0.663 RESID 20 (A): H 7.425 7.425 7.690 -0.265 RESID 21 (L): N 118.594 118.594 119.735 -1.141 RESID 21 (L): HA 4.297 4.297 4.200 0.097 RESID 21 (L): C 177.784 177.784 178.157 -0.373 RESID 21 (L): CA 55.750 55.750 55.029 0.721 RESID 21 (L): CB 42.898 42.898 42.984 -0.086 RESID 21 (L): H 7.508 7.508 7.609 -0.101 RESID 22 (G): N 106.650 106.650 109.399 -2.749 RESID 22 (G): C 173.605 173.605 173.722 -0.117 RESID 22 (G): CA 45.330 45.330 45.551 -0.221 RESID 22 (G): H 7.814 7.814 8.967 -1.153 RESID 23 (G): N 108.011 108.011 105.650 2.361 RESID 23 (G): C 174.061 174.061 173.992 0.069 RESID 23 (G): CA 44.772 44.772 45.676 -0.904 RESID 23 (G): H 8.139 8.139 8.823 -0.684 RESID 24 (G): N 107.826 107.826 109.201 -1.375 RESID 24 (G): C 175.046 175.046 174.686 0.360 RESID 24 (G): CA 44.422 44.422 45.944 -1.522 RESID 24 (G): H 8.497 8.497 8.750 -0.253 RESID 25 (G): N 108.830 108.830 109.177 -0.347 RESID 25 (G): C 176.272 176.272 176.162 0.110 RESID 25 (G): CA 47.101 47.101 45.123 1.978 RESID 25 (G): H 8.616 8.616 8.092 0.524 RESID 26 (R): N 123.109 123.109 122.225 0.884 RESID 26 (R): HA 4.283 4.283 4.095 0.188 RESID 26 (R): C 177.848 177.848 178.013 -0.165 RESID 26 (R): CA 57.663 57.663 58.077 -0.414 RESID 26 (R): CB 29.811 29.811 28.841 0.970 RESID 26 (R): H 8.770 8.770 8.768 0.002 RESID 27 (I): N 118.104 118.104 118.834 -0.730 RESID 27 (I): HA 3.787 3.787 3.776 0.011 RESID 27 (I): C 177.473 177.473 177.867 -0.394 RESID 27 (I): CA 63.036 63.036 64.016 -0.980 RESID 27 (I): CB 36.664 36.664 37.340 -0.676 RESID 27 (I): H 7.708 7.708 8.057 -0.349 RESID 28 (E): N 119.934 119.934 119.784 0.150 RESID 28 (E): HA 3.954 3.954 3.947 0.007 RESID 28 (E): C 179.514 179.514 178.765 0.749 RESID 28 (E): CA 59.450 59.450 59.630 -0.180 RESID 28 (E): CB 29.600 29.600 29.317 0.283 RESID 28 (E): H 7.872 7.872 7.898 -0.026 RESID 29 (E): N 118.134 118.134 119.470 -1.336 RESID 29 (E): HA 4.028 4.028 4.112 -0.084 RESID 29 (E): C 179.182 179.182 179.126 0.056 RESID 29 (E): CA 59.173 59.173 58.617 0.556 RESID 29 (E): CB 29.503 29.503 29.282 0.221 RESID 29 (E): H 8.166 8.166 7.659 0.507 RESID 30 (L): N 120.242 120.242 117.991 2.251 RESID 30 (L): HA 4.028 4.028 4.173 -0.145 RESID 30 (L): C 178.796 178.796 178.684 0.112 RESID 30 (L): CA 57.654 57.654 56.366 1.288 RESID 30 (L): CB 41.629 41.629 41.846 -0.217 RESID 30 (L): H 7.695 7.695 7.513 0.182 RESID 31 (K): N 120.506 120.506 120.644 -0.138 RESID 31 (K): HA 3.532 3.532 4.032 -0.500 RESID 31 (K): C 178.919 178.919 178.254 0.665 RESID 31 (K): CA 60.240 60.240 59.381 0.859 RESID 31 (K): CB 32.015 32.015 32.266 -0.251 RESID 31 (K): H 8.561 8.561 7.732 0.829 RESID 32 (K): N 118.566 118.566 118.676 -0.110 RESID 32 (K): C 179.392 179.392 179.280 0.112 RESID 32 (K): CA 59.356 59.356 59.697 -0.341 RESID 32 (K): CB 32.117 32.117 32.422 -0.305 RESID 32 (K): H 7.699 7.699 7.575 0.124 RESID 33 (K): N 118.964 118.964 117.921 1.043 RESID 33 (K): HA 4.117 4.117 4.136 -0.019 RESID 33 (K): C 178.355 178.355 178.414 -0.059 RESID 33 (K): CA 58.633 58.633 58.919 -0.286 RESID 33 (K): CB 31.904 31.904 32.422 -0.518 RESID 33 (K): H 7.752 7.752 7.645 0.107 RESID 34 (C): N 119.956 119.956 119.261 0.695 RESID 34 (C): HA 3.967 3.967 4.114 -0.147 RESID 34 (C): C 175.521 175.521 176.729 -1.208 RESID 34 (C): CA 60.987 60.987 63.063 -2.076 RESID 34 (C): CB 36.600 36.600 26.644 9.956 RESID 34 (C): H 8.393 8.393 7.661 0.732 RESID 35 (E): N 120.327 120.327 119.606 0.721 RESID 35 (E): HA 3.891 3.891 3.938 -0.047 RESID 35 (E): C 179.684 179.684 178.580 1.104 RESID 35 (E): CA 60.059 60.059 59.372 0.687 RESID 35 (E): CB 29.718 29.718 28.836 0.882 RESID 35 (E): H 8.558 8.558 7.869 0.689 RESID 36 (E): N 120.190 120.190 119.747 0.443 RESID 36 (E): HA 4.051 4.051 4.016 0.035 RESID 36 (E): C 179.408 179.408 178.962 0.446 RESID 36 (E): CA 59.148 59.148 58.942 0.206 RESID 36 (E): CB 29.766 29.766 29.804 -0.038 RESID 36 (E): H 8.038 8.038 7.605 0.433 RESID 37 (L): N 121.102 121.102 119.677 1.425 RESID 37 (L): HA 4.079 4.079 4.183 -0.104 RESID 37 (L): C 178.279 178.279 178.375 -0.096 RESID 37 (L): CA 57.803 57.803 57.578 0.225 RESID 37 (L): CB 41.502 41.502 41.733 -0.231 RESID 37 (L): H 8.065 8.065 7.478 0.587 RESID 38 (K): N 119.980 119.980 119.069 0.911 RESID 38 (K): HA 3.851 3.851 3.902 -0.051 RESID 38 (K): C 178.919 178.919 179.162 -0.243 RESID 38 (K): CA 60.794 60.794 59.556 1.238 RESID 38 (K): CB 32.863 32.863 32.094 0.769 RESID 38 (K): H 8.741 8.741 7.672 1.069 RESID 39 (K): N 118.307 118.307 116.867 1.440 RESID 39 (K): HA 4.125 4.125 3.998 0.127 RESID 39 (K): C 178.622 178.622 178.590 0.032 RESID 39 (K): CA 58.993 58.993 59.319 -0.326 RESID 39 (K): CB 32.097 32.097 31.588 0.509 RESID 39 (K): H 7.584 7.584 7.711 -0.127 RESID 40 (K): N 118.826 118.826 118.966 -0.140 RESID 40 (K): HA 4.069 4.069 4.143 -0.074 RESID 40 (K): C 179.802 179.802 178.385 1.417 RESID 40 (K): CA 59.322 59.322 58.517 0.805 RESID 40 (K): CB 32.505 32.505 32.387 0.118 RESID 40 (K): H 7.945 7.945 7.360 0.585 RESID 41 (I): N 118.958 118.958 119.236 -0.278 RESID 41 (I): HA 3.659 3.659 3.738 -0.079 RESID 41 (I): C 178.146 178.146 178.393 -0.247 RESID 41 (I): CA 65.037 65.037 64.817 0.220 RESID 41 (I): CB 37.950 37.950 37.971 -0.021 RESID 41 (I): H 8.369 8.369 8.077 0.292 RESID 42 (E): N 120.331 120.331 118.805 1.526 RESID 42 (E): HA 4.094 4.094 4.057 0.037 RESID 42 (E): C 178.697 178.697 177.691 1.006 RESID 42 (E): CA 58.927 58.927 59.021 -0.094 RESID 42 (E): CB 29.399 29.399 29.536 -0.137 RESID 42 (E): H 7.805 7.805 7.710 0.095 RESID 43 (E): N 117.120 117.120 116.295 0.825 RESID 43 (E): HA 4.291 4.291 4.287 0.004 RESID 43 (E): C 177.551 177.551 177.008 0.543 RESID 43 (E): CA 56.800 56.800 56.260 0.540 RESID 43 (E): CB 29.931 29.931 30.205 -0.274 RESID 43 (E): H 7.701 7.701 7.691 0.010 RESID 44 (L): N 120.940 120.940 120.624 0.316 RESID 44 (L): HA 4.251 4.251 4.204 0.047 RESID 44 (L): C 178.596 178.596 177.421 1.175 RESID 44 (L): CA 56.448 56.448 55.220 1.228 RESID 44 (L): CB 42.519 42.519 42.696 -0.177 RESID 44 (L): H 7.581 7.581 7.556 0.025 RESID 45 (G): N 108.689 108.689 108.821 -0.132 RESID 45 (G): C 174.853 174.853 173.870 0.983 RESID 45 (G): CA 46.233 46.233 45.095 1.138 RESID 45 (G): H 8.232 8.232 8.443 -0.211 RESID 46 (G): N 108.029 108.029 107.922 0.107 RESID 46 (G): C 174.351 174.351 174.188 0.163 RESID 46 (G): CA 45.105 45.105 44.930 0.175 RESID 46 (G): H 8.176 8.176 8.120 0.056 RESID 47 (G): N 108.183 108.183 110.759 -2.576 RESID 47 (G): C 174.671 174.671 175.259 -0.588 RESID 47 (G): CA 45.254 45.254 44.339 0.915 RESID 47 (G): H 8.290 8.290 8.377 -0.087 RESID 48 (G): N 108.616 108.616 111.683 -3.067 RESID 48 (G): C 174.321 174.321 175.794 -1.473 RESID 48 (G): CA 45.192 45.192 45.712 -0.520 RESID 48 (G): H 8.027 8.027 8.405 -0.378 RESID 49 (E): N 121.057 121.057 122.369 -1.312 RESID 49 (E): HA 4.425 4.425 4.116 0.309 RESID 49 (E): C 177.072 177.072 178.406 -1.334 RESID 49 (E): CA 56.330 56.330 58.509 -2.179 RESID 49 (E): CB 29.602 29.602 29.686 -0.084 RESID 49 (E): H 8.486 8.486 8.153 0.333 RESID 50 (V): N 122.122 122.122 118.776 3.346 RESID 50 (V): HA 3.792 3.792 3.644 0.148 RESID 50 (V): C 176.774 176.774 177.736 -0.962 RESID 50 (V): CA 64.864 64.864 65.126 -0.262 RESID 50 (V): CB 32.179 32.179 31.306 0.873 RESID 50 (V): H 8.095 8.095 7.931 0.164 RESID 51 (K): N 120.602 120.602 118.669 1.933 RESID 51 (K): HA 4.195 4.195 4.098 0.097 RESID 51 (K): C 178.530 178.530 178.328 0.202 RESID 51 (K): CA 59.348 59.348 58.789 0.559 RESID 51 (K): CB 32.265 32.265 32.388 -0.123 RESID 51 (K): H 8.268 8.268 7.987 0.281 RESID 52 (K): N 117.547 117.547 120.767 -3.220 RESID 52 (K): HA 4.162 4.162 4.108 0.054 RESID 52 (K): C 179.132 179.132 178.923 0.209 RESID 52 (K): CA 58.811 58.811 58.819 -0.008 RESID 52 (K): CB 32.054 32.054 32.009 0.045 RESID 52 (K): H 7.595 7.595 7.747 -0.152 RESID 53 (V): N 119.190 119.190 118.358 0.832 RESID 53 (V): HA 3.767 3.767 3.704 0.063 RESID 53 (V): C 177.933 177.933 178.011 -0.078 RESID 53 (V): CA 66.065 66.065 66.395 -0.330 RESID 53 (V): CB 31.248 31.248 31.167 0.081 RESID 53 (V): H 7.597 7.597 7.548 0.049 RESID 54 (E): N 120.226 120.226 119.497 0.729 RESID 54 (E): HA 3.833 3.833 4.024 -0.191 RESID 54 (E): C 179.352 179.352 178.382 0.970 RESID 54 (E): CA 59.153 59.153 59.507 -0.354 RESID 54 (E): CB 29.224 29.224 29.440 -0.216 RESID 54 (E): H 8.609 8.609 7.740 0.869 RESID 55 (E): N 119.148 119.148 119.032 0.116 RESID 55 (E): HA 4.084 4.084 4.113 -0.029 RESID 55 (E): C 179.084 179.084 178.738 0.346 RESID 55 (E): CA 59.295 59.295 58.948 0.347 RESID 55 (E): CB 29.361 29.361 29.649 -0.288 RESID 55 (E): H 7.713 7.713 7.651 0.062 RESID 56 (E): N 120.301 120.301 118.656 1.645 RESID 56 (E): HA 4.079 4.079 4.134 -0.055 RESID 56 (E): C 179.773 179.773 179.179 0.594 RESID 56 (E): CA 59.528 59.528 59.256 0.272 RESID 56 (E): CB 30.162 30.162 29.767 0.395 RESID 56 (E): H 7.899 7.899 7.587 0.312 RESID 57 (V): N 121.536 121.536 118.414 3.122 RESID 57 (V): HA 3.540 3.540 3.804 -0.264 RESID 57 (V): C 176.984 176.984 177.451 -0.467 RESID 57 (V): CA 66.734 66.734 65.695 1.039 RESID 57 (V): CB 31.425 31.425 31.477 -0.052 RESID 57 (V): H 8.652 8.652 7.502 1.150 RESID 58 (K): N 120.219 120.219 120.045 0.174 RESID 58 (K): HA 4.199 4.199 4.109 0.090 RESID 58 (K): C 178.972 178.972 178.453 0.519 RESID 58 (K): CA 59.357 59.357 59.188 0.169 RESID 58 (K): CB 32.186 32.186 32.137 0.049 RESID 58 (K): H 7.791 7.791 7.439 0.352 RESID 59 (K): N 118.252 118.252 119.891 -1.639 RESID 59 (K): HA 4.069 4.069 4.162 -0.093 RESID 59 (K): C 179.180 179.180 178.595 0.585 RESID 59 (K): CA 59.285 59.285 59.060 0.225 RESID 59 (K): CB 32.345 32.345 32.225 0.120 RESID 59 (K): H 7.849 7.849 7.496 0.353 RESID 60 (L): N 121.243 121.243 119.841 1.402 RESID 60 (L): HA 4.242 4.242 4.133 0.109 RESID 60 (L): C 178.413 178.413 178.200 0.213 RESID 60 (L): CA 57.798 57.798 57.231 0.567 RESID 60 (L): CB 41.150 41.150 42.186 -1.036 RESID 60 (L): H 7.825 7.825 7.551 0.274 RESID 61 (E): N 118.844 118.844 120.069 -1.225 RESID 61 (E): HA 3.800 3.800 3.929 -0.129 RESID 61 (E): C 179.078 179.078 178.549 0.529 RESID 61 (E): CA 60.104 60.104 60.008 0.096 RESID 61 (E): CB 29.864 29.864 29.648 0.217 RESID 61 (E): H 8.582 8.582 7.725 0.857 RESID 62 (E): N 117.659 117.659 118.791 -1.132 RESID 62 (E): HA 3.990 3.990 4.040 -0.050 RESID 62 (E): C 178.847 178.847 178.920 -0.073 RESID 62 (E): CA 59.067 59.067 58.963 0.104 RESID 62 (E): CB 29.440 29.440 29.654 -0.214 RESID 62 (E): H 8.032 8.032 7.628 0.404 RESID 63 (E): N 119.290 119.290 119.413 -0.123 RESID 63 (E): HA 4.012 4.012 4.090 -0.078 RESID 63 (E): C 179.784 179.784 179.405 0.379 RESID 63 (E): CA 59.300 59.300 59.283 0.017 RESID 63 (E): CB 29.728 29.728 29.530 0.198 RESID 63 (E): H 7.958 7.958 7.434 0.524 RESID 64 (I): N 118.453 118.453 118.945 -0.492 RESID 64 (I): HA 3.711 3.711 3.785 -0.074 RESID 64 (I): C 177.655 177.655 178.064 -0.409 RESID 64 (I): CA 64.256 64.256 64.035 0.221 RESID 64 (I): CB 38.002 38.002 37.654 0.348 RESID 64 (I): H 8.160 8.160 7.605 0.555 RESID 65 (K): N 118.871 118.871 118.456 0.415 RESID 65 (K): HA 4.111 4.111 4.101 0.010 RESID 65 (K): C 177.076 177.076 177.816 -0.740 RESID 65 (K): CA 58.421 58.421 58.416 0.005 RESID 65 (K): CB 32.639 32.639 32.299 0.340 RESID 65 (K): H 7.664 7.664 7.491 0.173 RESID 66 (K): N 116.944 116.944 117.848 -0.904 RESID 66 (K): HA 4.320 4.320 4.118 0.202 RESID 66 (K): C 175.897 175.897 178.028 -2.131 RESID 66 (K): CA 56.352 56.352 57.506 -1.154 RESID 66 (K): CB 33.024 33.024 32.503 0.521 RESID 66 (K): H 7.246 7.246 7.794 -0.548 N HA C CA CB H RESID 4 (V): -2.350 -0.017 -0.139 -0.370 0.294 -0.207 RESID 5 (K): 2.032 -0.187 -0.652 -0.665 -0.235 -0.643 RESID 6 (A): -0.418 -0.103 1.937 0.661 -0.123 -0.297 RESID 7 (L): -0.315 0.136 -0.307 0.291 -0.128 -0.138 RESID 8 (E): 2.056 -0.175 0.810 0.391 0.118 0.599 RESID 9 (E): -0.312 -0.056 0.920 0.451 0.259 0.138 RESID 10 (K): 1.055 0.111 0.713 0.406 -0.340 0.535 RESID 11 (V): 1.544 0.200 -0.455 -0.134 -0.459 0.983 RESID 12 (K): 3.111 0.251 0.940 -0.337 -0.330 0.342 RESID 13 (A): 0.652 -0.131 1.738 0.592 -0.682 0.110 RESID 14 (L): 0.354 0.073 -0.365 0.215 -0.618 0.562 RESID 15 (E): 1.409 -0.310 -0.360 -0.225 -0.791 0.835 RESID 16 (E): -2.677 -0.007 -0.025 0.314 0.072 -0.492 RESID 17 (K): -0.562 -0.015 0.904 -0.010 -0.023 0.242 RESID 18 (V): -0.318 -0.064 0.242 0.652 -0.140 1.346 RESID 19 (K): -1.194 0.083 0.338 0.633 0.521 -0.400 RESID 20 (A): 0.620 -0.019 0.745 1.081 -0.663 -0.265 RESID 21 (L): -1.141 0.097 -0.373 0.721 -0.086 -0.101 RESID 22 (G): -2.749 ----- -0.117 -0.221 ----- -1.153 RESID 23 (G): 2.361 ----- 0.069 -0.904 ----- -0.684 RESID 24 (G): -1.375 ----- 0.360 -1.522 ----- -0.253 RESID 25 (G): -0.347 ----- 0.110 1.978 ----- 0.524 RESID 26 (R): 0.884 0.188 -0.165 -0.414 0.970 0.002 RESID 27 (I): -0.730 0.011 -0.394 -0.980 -0.676 -0.349 RESID 28 (E): 0.150 0.007 0.749 -0.180 0.283 -0.026 RESID 29 (E): -1.336 -0.084 0.056 0.556 0.221 0.507 RESID 30 (L): 2.251 -0.145 0.112 1.288 -0.217 0.182 RESID 31 (K): -0.138 -0.500 0.665 0.859 -0.251 0.829 RESID 32 (K): -0.110 ----- 0.112 -0.341 -0.305 0.124 RESID 33 (K): 1.043 -0.019 -0.059 -0.286 -0.518 0.107 RESID 34 (C): 0.695 -0.147 -1.208 -2.076 9.956 0.732 RESID 35 (E): 0.721 -0.047 1.104 0.687 0.882 0.689 RESID 36 (E): 0.443 0.035 0.446 0.206 -0.038 0.433 RESID 37 (L): 1.425 -0.104 -0.096 0.225 -0.231 0.587 RESID 38 (K): 0.911 -0.051 -0.243 1.238 0.769 1.069 RESID 39 (K): 1.440 0.127 0.032 -0.326 0.509 -0.127 RESID 40 (K): -0.140 -0.074 1.417 0.805 0.118 0.585 RESID 41 (I): -0.278 -0.079 -0.247 0.220 -0.021 0.292 RESID 42 (E): 1.526 0.037 1.006 -0.094 -0.137 0.095 RESID 43 (E): 0.825 0.004 0.543 0.540 -0.274 0.010 RESID 44 (L): 0.316 0.047 1.175 1.228 -0.177 0.025 RESID 45 (G): -0.132 ----- 0.983 1.138 ----- -0.211 RESID 46 (G): 0.107 ----- 0.163 0.175 ----- 0.056 RESID 47 (G): -2.576 ----- -0.588 0.915 ----- -0.087 RESID 48 (G): -3.067 ----- -1.473 -0.520 ----- -0.378 RESID 49 (E): -1.312 0.309 -1.334 -2.179 -0.084 0.333 RESID 50 (V): 3.346 0.148 -0.962 -0.262 0.873 0.164 RESID 51 (K): 1.933 0.097 0.202 0.559 -0.123 0.281 RESID 52 (K): -3.220 0.054 0.209 -0.008 0.045 -0.152 RESID 53 (V): 0.832 0.063 -0.078 -0.330 0.081 0.049 RESID 54 (E): 0.729 -0.191 0.970 -0.354 -0.216 0.869 RESID 55 (E): 0.116 -0.029 0.346 0.347 -0.288 0.062 RESID 56 (E): 1.645 -0.055 0.594 0.272 0.395 0.312 RESID 57 (V): 3.122 -0.264 -0.467 1.039 -0.052 1.150 RESID 58 (K): 0.174 0.090 0.519 0.169 0.049 0.352 RESID 59 (K): -1.639 -0.093 0.585 0.225 0.120 0.353 RESID 60 (L): 1.402 0.109 0.213 0.567 -1.036 0.274 RESID 61 (E): -1.225 -0.129 0.529 0.096 0.217 0.857 RESID 62 (E): -1.132 -0.050 -0.073 0.104 -0.214 0.404 RESID 63 (E): -0.123 -0.078 0.379 0.017 0.198 0.524 RESID 64 (I): -0.492 -0.074 -0.409 0.221 0.348 0.555 RESID 65 (K): 0.415 0.010 -0.740 0.005 0.340 0.173 RESID 66 (K): -0.904 0.202 -2.131 -1.154 0.521 -0.548 DATA CS_STAT_INFO N RMS: 1.490 ppm Count: 63 Average Difference: -0.148 +/- 1.495 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 71 Average Difference: 0.007 +/- 0.200 ppm DATA CS_STAT_INFO C RMS: 0.765 ppm Count: 64 Average Difference: -0.169 +/- 0.752 ppm DATA CS_STAT_INFO CA RMS: 0.771 ppm Count: 64 Average Difference: -0.151 +/- 0.762 ppm DATA CS_STAT_INFO CB RMS: 1.394 ppm Count: 56 Average Difference: -0.148 +/- 1.398 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 64 Average Difference: -0.192 +/- 0.483 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.246 4.246 4.353 -0.107 RESID 3 (R): C 178.379 178.379 176.969 1.410 RESID 3 (R): CA 58.367 58.367 56.620 1.747 RESID 3 (R): CB 30.691 30.691 30.865 -0.174 RESID 3 (R): H 7.905 7.905 8.361 -0.456 RESID 4 (V): N 118.966 118.966 120.811 -1.845 RESID 4 (V): HA 3.803 3.803 3.887 -0.084 RESID 4 (V): C 176.968 176.968 177.612 -0.644 RESID 4 (V): CA 65.441 65.441 64.985 0.456 RESID 4 (V): CB 31.710 31.710 31.528 0.182 RESID 4 (V): H 8.070 8.070 8.359 -0.289 RESID 5 (K): N 122.058 122.058 119.504 2.554 RESID 5 (K): HA 4.154 4.154 3.996 0.158 RESID 5 (K): C 178.553 178.553 178.540 0.013 RESID 5 (K): CA 58.712 58.712 59.528 -0.816 RESID 5 (K): CB 31.788 31.788 32.255 -0.467 RESID 5 (K): H 7.798 7.798 8.142 -0.344 RESID 6 (A): N 119.955 119.955 120.384 -0.429 RESID 6 (A): HA 4.198 4.198 4.275 -0.077 RESID 6 (A): C 180.974 180.974 179.331 1.643 RESID 6 (A): CA 54.850 54.850 54.182 0.668 RESID 6 (A): CB 17.995 17.995 18.289 -0.294 RESID 6 (A): H 7.928 7.928 7.513 0.415 RESID 7 (L): N 119.211 119.211 119.390 -0.179 RESID 7 (L): HA 4.124 4.124 4.010 0.114 RESID 7 (L): C 178.353 178.353 178.657 -0.304 RESID 7 (L): CA 57.658 57.658 57.270 0.388 RESID 7 (L): CB 41.971 41.971 42.140 -0.169 RESID 7 (L): H 7.594 7.594 7.681 -0.087 RESID 8 (E): N 120.258 120.258 118.066 2.192 RESID 8 (E): HA 3.846 3.846 4.065 -0.219 RESID 8 (E): C 179.546 179.546 178.755 0.791 RESID 8 (E): CA 60.006 60.006 59.449 0.557 RESID 8 (E): CB 29.683 29.683 29.647 0.036 RESID 8 (E): H 8.382 8.382 7.779 0.603 RESID 9 (E): N 118.584 118.584 119.154 -0.570 RESID 9 (E): HA 4.039 4.039 4.119 -0.080 RESID 9 (E): C 179.635 179.635 178.543 1.092 RESID 9 (E): CA 59.235 59.235 58.447 0.788 RESID 9 (E): CB 29.358 29.358 28.870 0.488 RESID 9 (E): H 7.908 7.908 7.901 0.007 RESID 10 (K): N 120.956 120.956 120.093 0.863 RESID 10 (K): HA 4.190 4.190 4.104 0.086 RESID 10 (K): C 179.395 179.395 178.926 0.469 RESID 10 (K): CA 59.231 59.231 59.287 -0.056 RESID 10 (K): CB 32.211 32.211 32.554 -0.344 RESID 10 (K): H 8.009 8.009 7.557 0.452 RESID 11 (V): N 119.577 119.577 118.559 1.018 RESID 11 (V): HA 3.844 3.844 3.598 0.246 RESID 11 (V): C 177.078 177.078 177.477 -0.399 RESID 11 (V): CA 66.407 66.407 66.672 -0.265 RESID 11 (V): CB 31.252 31.252 31.637 -0.385 RESID 11 (V): H 8.488 8.488 7.537 0.951 RESID 12 (K): N 122.864 122.864 119.276 3.588 RESID 12 (K): HA 4.189 4.189 3.958 0.231 RESID 12 (K): C 178.755 178.755 178.085 0.670 RESID 12 (K): CA 59.375 59.375 59.129 0.246 RESID 12 (K): CB 31.991 31.991 32.115 -0.124 RESID 12 (K): H 7.944 7.944 7.622 0.322 RESID 13 (A): N 121.202 121.202 120.393 0.809 RESID 13 (A): HA 4.209 4.209 4.245 -0.036 RESID 13 (A): C 181.060 181.060 179.426 1.634 RESID 13 (A): CA 54.710 54.710 54.220 0.490 RESID 13 (A): CB 17.861 17.861 18.399 -0.538 RESID 13 (A): H 7.563 7.563 7.368 0.195 RESID 14 (L): N 120.014 120.014 119.651 0.363 RESID 14 (L): HA 4.072 4.072 4.006 0.066 RESID 14 (L): C 177.862 177.862 178.181 -0.319 RESID 14 (L): CA 57.864 57.864 57.390 0.474 RESID 14 (L): CB 41.539 41.539 42.083 -0.543 RESID 14 (L): H 8.087 8.087 7.492 0.595 RESID 15 (E): N 121.644 121.644 120.085 1.559 RESID 15 (E): HA 3.692 3.692 4.021 -0.329 RESID 15 (E): C 177.819 177.819 178.253 -0.434 RESID 15 (E): CA 59.239 59.239 59.179 0.060 RESID 15 (E): CB 28.865 28.865 29.523 -0.658 RESID 15 (E): H 8.542 8.542 7.686 0.856 RESID 16 (E): N 116.016 116.016 118.613 -2.597 RESID 16 (E): HA 3.955 3.955 3.987 -0.032 RESID 16 (E): C 179.159 179.159 179.090 0.069 RESID 16 (E): CA 59.324 59.324 59.178 0.146 RESID 16 (E): CB 29.060 29.060 29.310 -0.250 RESID 16 (E): H 7.492 7.492 7.984 -0.492 RESID 17 (K): N 118.546 118.546 119.239 -0.693 RESID 17 (K): HA 4.117 4.117 4.115 0.002 RESID 17 (K): C 178.976 178.976 178.112 0.864 RESID 17 (K): CA 58.837 58.837 58.889 -0.052 RESID 17 (K): CB 32.538 32.538 32.497 0.041 RESID 17 (K): H 7.720 7.720 7.471 0.249 RESID 18 (V): N 118.376 118.376 118.518 -0.142 RESID 18 (V): HA 3.711 3.711 3.750 -0.039 RESID 18 (V): C 178.765 178.765 178.291 0.474 RESID 18 (V): CA 66.237 66.237 66.313 -0.076 RESID 18 (V): CB 31.682 31.682 31.924 -0.242 RESID 18 (V): H 8.754 8.754 7.439 1.315 RESID 19 (K): N 118.817 118.817 119.263 -0.446 RESID 19 (K): HA 4.078 4.078 3.934 0.144 RESID 19 (K): C 178.049 178.049 177.456 0.593 RESID 19 (K): CA 59.731 59.731 59.343 0.388 RESID 19 (K): CB 32.523 32.523 32.036 0.487 RESID 19 (K): H 8.299 8.299 8.587 -0.288 RESID 20 (A): N 119.656 119.656 119.077 0.579 RESID 20 (A): HA 4.347 4.347 4.275 0.072 RESID 20 (A): C 178.532 178.532 178.472 0.060 RESID 20 (A): CA 52.853 52.853 52.592 0.261 RESID 20 (A): CB 18.832 18.832 19.234 -0.402 RESID 20 (A): H 7.425 7.425 7.548 -0.123 RESID 21 (L): N 118.594 118.594 117.039 1.555 RESID 21 (L): HA 4.297 4.297 4.361 -0.064 RESID 21 (L): C 177.784 177.784 177.083 0.701 RESID 21 (L): CA 55.750 55.750 55.032 0.718 RESID 21 (L): CB 42.898 42.898 41.782 1.116 RESID 21 (L): H 7.508 7.508 7.745 -0.237 RESID 22 (G): N 106.650 106.650 107.803 -1.153 RESID 22 (G): C 173.605 173.605 173.356 0.249 RESID 22 (G): CA 45.330 45.330 45.172 0.158 RESID 22 (G): H 7.814 7.814 8.703 -0.889 RESID 23 (G): N 108.011 108.011 109.380 -1.369 RESID 23 (G): C 174.061 174.061 173.403 0.658 RESID 23 (G): CA 44.772 44.772 44.981 -0.209 RESID 23 (G): H 8.139 8.139 8.182 -0.043 RESID 24 (G): N 107.826 107.826 106.652 1.174 RESID 24 (G): C 175.046 175.046 173.330 1.716 RESID 24 (G): CA 44.422 44.422 44.982 -0.560 RESID 24 (G): H 8.497 8.497 7.999 0.498 RESID 25 (G): N 108.830 108.830 109.323 -0.493 RESID 25 (G): C 176.272 176.272 175.021 1.251 RESID 25 (G): CA 47.101 47.101 45.119 1.982 RESID 25 (G): H 8.616 8.616 8.542 0.074 RESID 26 (R): N 123.109 123.109 123.819 -0.710 RESID 26 (R): HA 4.283 4.283 4.122 0.161 RESID 26 (R): C 177.848 177.848 178.447 -0.599 RESID 26 (R): CA 57.663 57.663 58.228 -0.565 RESID 26 (R): CB 29.811 29.811 30.069 -0.258 RESID 26 (R): H 8.770 8.770 8.593 0.177 RESID 27 (I): N 118.104 118.104 117.685 0.419 RESID 27 (I): HA 3.787 3.787 3.769 0.018 RESID 27 (I): C 177.473 177.473 177.837 -0.364 RESID 27 (I): CA 63.036 63.036 64.300 -1.264 RESID 27 (I): CB 36.664 36.664 37.721 -1.057 RESID 27 (I): H 7.708 7.708 8.070 -0.362 RESID 28 (E): N 119.934 119.934 119.664 0.270 RESID 28 (E): HA 3.954 3.954 3.911 0.043 RESID 28 (E): C 179.514 179.514 178.599 0.915 RESID 28 (E): CA 59.450 59.450 59.812 -0.362 RESID 28 (E): CB 29.600 29.600 29.250 0.350 RESID 28 (E): H 7.872 7.872 7.793 0.079 RESID 29 (E): N 118.134 118.134 119.668 -1.534 RESID 29 (E): HA 4.028 4.028 4.090 -0.062 RESID 29 (E): C 179.182 179.182 179.063 0.119 RESID 29 (E): CA 59.173 59.173 58.908 0.265 RESID 29 (E): CB 29.503 29.503 29.262 0.241 RESID 29 (E): H 8.166 8.166 7.602 0.564 RESID 30 (L): N 120.242 120.242 117.786 2.456 RESID 30 (L): HA 4.028 4.028 4.060 -0.032 RESID 30 (L): C 178.796 178.796 179.031 -0.235 RESID 30 (L): CA 57.654 57.654 56.851 0.803 RESID 30 (L): CB 41.629 41.629 41.579 0.050 RESID 30 (L): H 7.695 7.695 7.623 0.072 RESID 31 (K): N 120.506 120.506 120.317 0.189 RESID 31 (K): HA 3.532 3.532 4.034 -0.502 RESID 31 (K): C 178.919 178.919 178.311 0.608 RESID 31 (K): CA 60.240 60.240 59.296 0.944 RESID 31 (K): CB 32.015 32.015 32.293 -0.278 RESID 31 (K): H 8.561 8.561 7.740 0.821 RESID 32 (K): N 118.566 118.566 119.294 -0.728 RESID 32 (K): C 179.392 179.392 179.323 0.069 RESID 32 (K): CA 59.356 59.356 59.915 -0.559 RESID 32 (K): CB 32.117 32.117 32.380 -0.263 RESID 32 (K): H 7.699 7.699 7.533 0.166 RESID 33 (K): N 118.964 118.964 118.554 0.410 RESID 33 (K): HA 4.117 4.117 4.194 -0.077 RESID 33 (K): C 178.355 178.355 178.704 -0.349 RESID 33 (K): CA 58.633 58.633 58.534 0.099 RESID 33 (K): CB 31.904 31.904 31.950 -0.046 RESID 33 (K): H 7.752 7.752 7.535 0.217 RESID 34 (C): N 119.956 119.956 118.882 1.074 RESID 34 (C): HA 3.967 3.967 4.101 -0.134 RESID 34 (C): C 175.521 175.521 176.736 -1.215 RESID 34 (C): CA 60.987 60.987 63.114 -2.127 RESID 34 (C): CB 36.600 36.600 26.494 10.107 RESID 34 (C): H 8.393 8.393 7.761 0.632 RESID 35 (E): N 120.327 120.327 119.904 0.423 RESID 35 (E): HA 3.891 3.891 3.924 -0.033 RESID 35 (E): C 179.684 179.684 178.712 0.972 RESID 35 (E): CA 60.059 60.059 59.148 0.910 RESID 35 (E): CB 29.718 29.718 28.649 1.069 RESID 35 (E): H 8.558 8.558 7.750 0.808 RESID 36 (E): N 120.190 120.190 120.049 0.141 RESID 36 (E): HA 4.051 4.051 3.985 0.066 RESID 36 (E): C 179.408 179.408 178.936 0.472 RESID 36 (E): CA 59.148 59.148 59.004 0.144 RESID 36 (E): CB 29.766 29.766 29.790 -0.023 RESID 36 (E): H 8.038 8.038 7.610 0.428 RESID 37 (L): N 121.102 121.102 119.849 1.253 RESID 37 (L): HA 4.079 4.079 4.198 -0.119 RESID 37 (L): C 178.279 178.279 178.406 -0.127 RESID 37 (L): CA 57.803 57.803 57.274 0.529 RESID 37 (L): CB 41.502 41.502 41.648 -0.146 RESID 37 (L): H 8.065 8.065 7.566 0.499 RESID 38 (K): N 119.980 119.980 119.073 0.907 RESID 38 (K): HA 3.851 3.851 3.864 -0.013 RESID 38 (K): C 178.919 178.919 179.162 -0.243 RESID 38 (K): CA 60.794 60.794 60.111 0.683 RESID 38 (K): CB 32.863 32.863 32.260 0.603 RESID 38 (K): H 8.741 8.741 7.981 0.760 RESID 39 (K): N 118.307 118.307 118.163 0.144 RESID 39 (K): HA 4.125 4.125 3.985 0.140 RESID 39 (K): C 178.622 178.622 178.574 0.048 RESID 39 (K): CA 58.993 58.993 59.111 -0.118 RESID 39 (K): CB 32.097 32.097 31.811 0.285 RESID 39 (K): H 7.584 7.584 7.759 -0.175 RESID 40 (K): N 118.826 118.826 119.566 -0.740 RESID 40 (K): HA 4.069 4.069 4.152 -0.083 RESID 40 (K): C 179.802 179.802 178.852 0.950 RESID 40 (K): CA 59.322 59.322 58.722 0.600 RESID 40 (K): CB 32.505 32.505 32.398 0.107 RESID 40 (K): H 7.945 7.945 7.344 0.601 RESID 41 (I): N 118.958 118.958 119.422 -0.464 RESID 41 (I): HA 3.659 3.659 3.801 -0.142 RESID 41 (I): C 178.146 178.146 177.766 0.380 RESID 41 (I): CA 65.037 65.037 64.143 0.894 RESID 41 (I): CB 37.950 37.950 37.760 0.190 RESID 41 (I): H 8.369 8.369 8.107 0.262 RESID 42 (E): N 120.331 120.331 119.000 1.331 RESID 42 (E): HA 4.094 4.094 4.071 0.023 RESID 42 (E): C 178.697 178.697 177.953 0.744 RESID 42 (E): CA 58.927 58.927 58.722 0.205 RESID 42 (E): CB 29.399 29.399 29.645 -0.246 RESID 42 (E): H 7.805 7.805 7.741 0.064 RESID 43 (E): N 117.120 117.120 116.808 0.312 RESID 43 (E): HA 4.291 4.291 4.192 0.099 RESID 43 (E): C 177.551 177.551 177.680 -0.129 RESID 43 (E): CA 56.800 56.800 57.097 -0.298 RESID 43 (E): CB 29.931 29.931 29.681 0.250 RESID 43 (E): H 7.701 7.701 7.638 0.063 RESID 44 (L): N 120.940 120.940 121.335 -0.395 RESID 44 (L): HA 4.251 4.251 4.033 0.218 RESID 44 (L): C 178.596 178.596 177.077 1.519 RESID 44 (L): CA 56.448 56.448 55.372 1.076 RESID 44 (L): CB 42.519 42.519 42.572 -0.053 RESID 44 (L): H 7.581 7.581 7.406 0.175 RESID 45 (G): N 108.689 108.689 108.610 0.079 RESID 45 (G): C 174.853 174.853 173.980 0.873 RESID 45 (G): CA 46.233 46.233 44.692 1.541 RESID 45 (G): H 8.232 8.232 8.149 0.083 RESID 46 (G): N 108.029 108.029 109.106 -1.077 RESID 46 (G): C 174.351 174.351 174.747 -0.396 RESID 46 (G): CA 45.105 45.105 44.720 0.385 RESID 46 (G): H 8.176 8.176 8.205 -0.029 RESID 47 (G): N 108.183 108.183 106.413 1.770 RESID 47 (G): C 174.671 174.671 174.927 -0.256 RESID 47 (G): CA 45.254 45.254 44.434 0.820 RESID 47 (G): H 8.290 8.290 8.197 0.093 RESID 48 (G): N 108.616 108.616 109.766 -1.150 RESID 48 (G): C 174.321 174.321 176.123 -1.802 RESID 48 (G): CA 45.192 45.192 45.724 -0.532 RESID 48 (G): H 8.027 8.027 8.285 -0.258 RESID 49 (E): N 121.057 121.057 124.003 -2.946 RESID 49 (E): HA 4.425 4.425 4.182 0.243 RESID 49 (E): C 177.072 177.072 178.162 -1.090 RESID 49 (E): CA 56.330 56.330 58.230 -1.900 RESID 49 (E): CB 29.602 29.602 29.746 -0.144 RESID 49 (E): H 8.486 8.486 8.149 0.337 RESID 50 (V): N 122.122 122.122 118.354 3.768 RESID 50 (V): HA 3.792 3.792 3.778 0.014 RESID 50 (V): C 176.774 176.774 177.884 -1.110 RESID 50 (V): CA 64.864 64.864 65.180 -0.316 RESID 50 (V): CB 32.179 32.179 30.861 1.318 RESID 50 (V): H 8.095 8.095 8.057 0.038 RESID 51 (K): N 120.602 120.602 120.041 0.561 RESID 51 (K): HA 4.195 4.195 4.068 0.127 RESID 51 (K): C 178.530 178.530 178.379 0.151 RESID 51 (K): CA 59.348 59.348 59.111 0.237 RESID 51 (K): CB 32.265 32.265 32.369 -0.104 RESID 51 (K): H 8.268 8.268 7.750 0.518 RESID 52 (K): N 117.547 117.547 120.216 -2.669 RESID 52 (K): HA 4.162 4.162 4.097 0.065 RESID 52 (K): C 179.132 179.132 178.896 0.236 RESID 52 (K): CA 58.811 58.811 58.787 0.024 RESID 52 (K): CB 32.054 32.054 31.943 0.111 RESID 52 (K): H 7.595 7.595 7.541 0.054 RESID 53 (V): N 119.190 119.190 118.166 1.024 RESID 53 (V): HA 3.767 3.767 3.903 -0.136 RESID 53 (V): C 177.933 177.933 177.809 0.124 RESID 53 (V): CA 66.065 66.065 66.761 -0.696 RESID 53 (V): CB 31.248 31.248 31.581 -0.333 RESID 53 (V): H 7.597 7.597 7.518 0.079 RESID 54 (E): N 120.226 120.226 118.646 1.580 RESID 54 (E): HA 3.833 3.833 4.001 -0.168 RESID 54 (E): C 179.352 179.352 178.573 0.779 RESID 54 (E): CA 59.153 59.153 59.728 -0.575 RESID 54 (E): CB 29.224 29.224 29.299 -0.075 RESID 54 (E): H 8.609 8.609 7.687 0.922 RESID 55 (E): N 119.148 119.148 119.467 -0.319 RESID 55 (E): HA 4.084 4.084 4.113 -0.029 RESID 55 (E): C 179.084 179.084 178.798 0.286 RESID 55 (E): CA 59.295 59.295 59.017 0.278 RESID 55 (E): CB 29.361 29.361 29.657 -0.296 RESID 55 (E): H 7.713 7.713 7.747 -0.034 RESID 56 (E): N 120.301 120.301 119.290 1.011 RESID 56 (E): HA 4.079 4.079 4.143 -0.064 RESID 56 (E): C 179.773 179.773 179.237 0.536 RESID 56 (E): CA 59.528 59.528 59.201 0.327 RESID 56 (E): CB 30.162 30.162 29.648 0.514 RESID 56 (E): H 7.899 7.899 7.569 0.330 RESID 57 (V): N 121.536 121.536 118.787 2.749 RESID 57 (V): HA 3.540 3.540 3.861 -0.321 RESID 57 (V): C 176.984 176.984 177.722 -0.738 RESID 57 (V): CA 66.734 66.734 65.816 0.918 RESID 57 (V): CB 31.425 31.425 31.345 0.080 RESID 57 (V): H 8.652 8.652 7.462 1.190 RESID 58 (K): N 120.219 120.219 119.977 0.242 RESID 58 (K): HA 4.199 4.199 4.073 0.126 RESID 58 (K): C 178.972 178.972 178.612 0.360 RESID 58 (K): CA 59.357 59.357 59.803 -0.446 RESID 58 (K): CB 32.186 32.186 32.119 0.067 RESID 58 (K): H 7.791 7.791 7.519 0.272 RESID 59 (K): N 118.252 118.252 120.080 -1.828 RESID 59 (K): HA 4.069 4.069 4.138 -0.069 RESID 59 (K): C 179.180 179.180 178.369 0.811 RESID 59 (K): CA 59.285 59.285 59.200 0.085 RESID 59 (K): CB 32.345 32.345 32.379 -0.034 RESID 59 (K): H 7.849 7.849 7.523 0.326 RESID 60 (L): N 121.243 121.243 119.675 1.568 RESID 60 (L): HA 4.242 4.242 4.143 0.099 RESID 60 (L): C 178.413 178.413 178.210 0.203 RESID 60 (L): CA 57.798 57.798 57.275 0.523 RESID 60 (L): CB 41.150 41.150 42.268 -1.118 RESID 60 (L): H 7.825 7.825 7.572 0.253 RESID 61 (E): N 118.844 118.844 119.879 -1.035 RESID 61 (E): HA 3.800 3.800 3.937 -0.137 RESID 61 (E): C 179.078 179.078 178.517 0.561 RESID 61 (E): CA 60.104 60.104 59.880 0.224 RESID 61 (E): CB 29.864 29.864 29.657 0.207 RESID 61 (E): H 8.582 8.582 7.726 0.856 RESID 62 (E): N 117.659 117.659 118.492 -0.833 RESID 62 (E): HA 3.990 3.990 4.079 -0.089 RESID 62 (E): C 178.847 178.847 178.939 -0.092 RESID 62 (E): CA 59.067 59.067 58.915 0.152 RESID 62 (E): CB 29.440 29.440 29.717 -0.277 RESID 62 (E): H 8.032 8.032 7.596 0.436 RESID 63 (E): N 119.290 119.290 119.567 -0.277 RESID 63 (E): HA 4.012 4.012 4.098 -0.086 RESID 63 (E): C 179.784 179.784 179.424 0.360 RESID 63 (E): CA 59.300 59.300 59.021 0.279 RESID 63 (E): CB 29.728 29.728 29.384 0.344 RESID 63 (E): H 7.958 7.958 7.451 0.507 RESID 64 (I): N 118.453 118.453 119.596 -1.143 RESID 64 (I): HA 3.711 3.711 3.757 -0.046 RESID 64 (I): C 177.655 177.655 177.888 -0.233 RESID 64 (I): CA 64.256 64.256 64.365 -0.110 RESID 64 (I): CB 38.002 38.002 37.595 0.407 RESID 64 (I): H 8.160 8.160 7.596 0.564 RESID 65 (K): N 118.871 118.871 118.648 0.223 RESID 65 (K): HA 4.111 4.111 4.064 0.047 RESID 65 (K): C 177.076 177.076 177.869 -0.793 RESID 65 (K): CA 58.421 58.421 58.800 -0.379 RESID 65 (K): CB 32.639 32.639 32.423 0.216 RESID 65 (K): H 7.664 7.664 7.812 -0.148 RESID 66 (K): N 116.944 116.944 118.566 -1.622 RESID 66 (K): HA 4.320 4.320 4.153 0.167 RESID 66 (K): C 175.897 175.897 177.764 -1.867 RESID 66 (K): CA 56.352 56.352 58.001 -1.649 RESID 66 (K): CB 33.024 33.024 32.808 0.216 RESID 66 (K): H 7.246 7.246 7.872 -0.626 N HA C CA CB H RESID 4 (V): -1.845 -0.084 -0.644 0.456 0.182 -0.289 RESID 5 (K): 2.554 0.158 0.013 -0.816 -0.467 -0.344 RESID 6 (A): -0.429 -0.077 1.643 0.668 -0.294 0.415 RESID 7 (L): -0.179 0.114 -0.304 0.388 -0.169 -0.087 RESID 8 (E): 2.192 -0.219 0.791 0.557 0.036 0.603 RESID 9 (E): -0.570 -0.080 1.092 0.788 0.488 0.007 RESID 10 (K): 0.863 0.086 0.469 -0.056 -0.344 0.452 RESID 11 (V): 1.018 0.246 -0.399 -0.265 -0.385 0.951 RESID 12 (K): 3.588 0.231 0.670 0.246 -0.124 0.322 RESID 13 (A): 0.809 -0.036 1.634 0.490 -0.538 0.195 RESID 14 (L): 0.363 0.066 -0.319 0.474 -0.543 0.595 RESID 15 (E): 1.559 -0.329 -0.434 0.060 -0.658 0.856 RESID 16 (E): -2.597 -0.032 0.069 0.146 -0.250 -0.492 RESID 17 (K): -0.693 0.002 0.864 -0.052 0.041 0.249 RESID 18 (V): -0.142 -0.039 0.474 -0.076 -0.242 1.315 RESID 19 (K): -0.446 0.144 0.593 0.388 0.487 -0.288 RESID 20 (A): 0.579 0.072 0.060 0.261 -0.402 -0.123 RESID 21 (L): 1.555 -0.064 0.701 0.718 1.116 -0.237 RESID 22 (G): -1.153 ----- 0.249 0.158 ----- -0.889 RESID 23 (G): -1.369 ----- 0.658 -0.209 ----- -0.043 RESID 24 (G): 1.174 ----- 1.716 -0.560 ----- 0.498 RESID 25 (G): -0.493 ----- 1.251 1.982 ----- 0.074 RESID 26 (R): -0.710 0.161 -0.599 -0.565 -0.258 0.177 RESID 27 (I): 0.419 0.018 -0.364 -1.264 -1.057 -0.362 RESID 28 (E): 0.270 0.043 0.915 -0.362 0.350 0.079 RESID 29 (E): -1.534 -0.062 0.119 0.265 0.241 0.564 RESID 30 (L): 2.456 -0.032 -0.235 0.803 0.050 0.072 RESID 31 (K): 0.189 -0.502 0.608 0.944 -0.278 0.821 RESID 32 (K): -0.728 ----- 0.069 -0.559 -0.263 0.166 RESID 33 (K): 0.410 -0.077 -0.349 0.099 -0.046 0.217 RESID 34 (C): 1.074 -0.134 -1.215 -2.127 10.107 0.632 RESID 35 (E): 0.423 -0.033 0.972 0.910 1.069 0.808 RESID 36 (E): 0.141 0.066 0.472 0.144 -0.023 0.428 RESID 37 (L): 1.253 -0.119 -0.127 0.529 -0.146 0.499 RESID 38 (K): 0.907 -0.013 -0.243 0.683 0.603 0.760 RESID 39 (K): 0.144 0.140 0.048 -0.118 0.285 -0.175 RESID 40 (K): -0.740 -0.083 0.950 0.600 0.107 0.601 RESID 41 (I): -0.464 -0.142 0.380 0.894 0.190 0.262 RESID 42 (E): 1.331 0.023 0.744 0.205 -0.246 0.064 RESID 43 (E): 0.312 0.099 -0.129 -0.298 0.250 0.063 RESID 44 (L): -0.395 0.218 1.519 1.076 -0.053 0.175 RESID 45 (G): 0.079 ----- 0.873 1.541 ----- 0.083 RESID 46 (G): -1.077 ----- -0.396 0.385 ----- -0.029 RESID 47 (G): 1.770 ----- -0.256 0.820 ----- 0.093 RESID 48 (G): -1.150 ----- -1.802 -0.532 ----- -0.258 RESID 49 (E): -2.946 0.243 -1.090 -1.900 -0.144 0.337 RESID 50 (V): 3.768 0.014 -1.110 -0.316 1.318 0.038 RESID 51 (K): 0.561 0.127 0.151 0.237 -0.104 0.518 RESID 52 (K): -2.669 0.065 0.236 0.024 0.111 0.054 RESID 53 (V): 1.024 -0.136 0.124 -0.696 -0.333 0.079 RESID 54 (E): 1.580 -0.168 0.779 -0.575 -0.075 0.922 RESID 55 (E): -0.319 -0.029 0.286 0.278 -0.296 -0.034 RESID 56 (E): 1.011 -0.064 0.536 0.327 0.514 0.330 RESID 57 (V): 2.749 -0.321 -0.738 0.918 0.080 1.190 RESID 58 (K): 0.242 0.126 0.360 -0.446 0.067 0.272 RESID 59 (K): -1.828 -0.069 0.811 0.085 -0.034 0.326 RESID 60 (L): 1.568 0.099 0.203 0.523 -1.118 0.253 RESID 61 (E): -1.035 -0.137 0.561 0.224 0.207 0.856 RESID 62 (E): -0.833 -0.089 -0.092 0.152 -0.277 0.436 RESID 63 (E): -0.277 -0.086 0.360 0.279 0.344 0.507 RESID 64 (I): -1.143 -0.046 -0.233 -0.110 0.407 0.564 RESID 65 (K): 0.223 0.047 -0.793 -0.379 0.216 -0.148 RESID 66 (K): -1.622 0.167 -1.867 -1.649 0.216 -0.626 DATA CS_STAT_INFO N RMS: 1.405 ppm Count: 63 Average Difference: -0.171 +/- 1.406 ppm DATA CS_STAT_INFO HA RMS: 0.170 ppm Count: 71 Average Difference: -0.003 +/- 0.171 ppm DATA CS_STAT_INFO C RMS: 0.789 ppm Count: 64 Average Difference: -0.198 +/- 0.770 ppm DATA CS_STAT_INFO CA RMS: 0.753 ppm Count: 64 Average Difference: -0.134 +/- 0.747 ppm DATA CS_STAT_INFO CB RMS: 1.421 ppm Count: 56 Average Difference: -0.174 +/- 1.424 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 64 Average Difference: -0.233 +/- 0.434 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.246 4.246 4.509 -0.263 RESID 3 (R): C 178.379 178.379 177.813 0.566 RESID 3 (R): CA 58.367 58.367 56.237 2.130 RESID 3 (R): CB 30.691 30.691 31.264 -0.573 RESID 3 (R): H 7.905 7.905 7.999 -0.094 RESID 4 (V): N 118.966 118.966 122.122 -3.156 RESID 4 (V): HA 3.803 3.803 3.784 0.019 RESID 4 (V): C 176.968 176.968 177.312 -0.344 RESID 4 (V): CA 65.441 65.441 65.019 0.422 RESID 4 (V): CB 31.710 31.710 31.670 0.040 RESID 4 (V): H 8.070 8.070 8.197 -0.127 RESID 5 (K): N 122.058 122.058 120.151 1.907 RESID 5 (K): HA 4.154 4.154 4.257 -0.103 RESID 5 (K): C 178.553 178.553 178.442 0.111 RESID 5 (K): CA 58.712 58.712 59.130 -0.418 RESID 5 (K): CB 31.788 31.788 32.113 -0.325 RESID 5 (K): H 7.798 7.798 8.449 -0.651 RESID 6 (A): N 119.955 119.955 120.610 -0.655 RESID 6 (A): HA 4.198 4.198 4.233 -0.035 RESID 6 (A): C 180.974 180.974 179.633 1.341 RESID 6 (A): CA 54.850 54.850 54.340 0.510 RESID 6 (A): CB 17.995 17.995 18.392 -0.397 RESID 6 (A): H 7.928 7.928 7.494 0.434 RESID 7 (L): N 119.211 119.211 119.305 -0.094 RESID 7 (L): HA 4.124 4.124 3.998 0.126 RESID 7 (L): C 178.353 178.353 178.763 -0.410 RESID 7 (L): CA 57.658 57.658 57.429 0.229 RESID 7 (L): CB 41.971 41.971 42.199 -0.228 RESID 7 (L): H 7.594 7.594 7.708 -0.114 RESID 8 (E): N 120.258 120.258 118.276 1.982 RESID 8 (E): HA 3.846 3.846 4.048 -0.202 RESID 8 (E): C 179.546 179.546 178.786 0.760 RESID 8 (E): CA 60.006 60.006 59.515 0.491 RESID 8 (E): CB 29.683 29.683 29.619 0.065 RESID 8 (E): H 8.382 8.382 7.784 0.598 RESID 9 (E): N 118.584 118.584 118.919 -0.335 RESID 9 (E): HA 4.039 4.039 4.101 -0.062 RESID 9 (E): C 179.635 179.635 178.682 0.953 RESID 9 (E): CA 59.235 59.235 58.755 0.480 RESID 9 (E): CB 29.358 29.358 29.044 0.314 RESID 9 (E): H 7.908 7.908 7.804 0.104 RESID 10 (K): N 120.956 120.956 119.490 1.466 RESID 10 (K): HA 4.190 4.190 4.188 0.002 RESID 10 (K): C 179.395 179.395 178.896 0.499 RESID 10 (K): CA 59.231 59.231 58.571 0.660 RESID 10 (K): CB 32.211 32.211 32.379 -0.168 RESID 10 (K): H 8.009 8.009 7.600 0.409 RESID 11 (V): N 119.577 119.577 118.607 0.970 RESID 11 (V): HA 3.844 3.844 3.656 0.188 RESID 11 (V): C 177.078 177.078 177.707 -0.629 RESID 11 (V): CA 66.407 66.407 66.173 0.234 RESID 11 (V): CB 31.252 31.252 31.312 -0.060 RESID 11 (V): H 8.488 8.488 7.526 0.962 RESID 12 (K): N 122.864 122.864 119.490 3.374 RESID 12 (K): HA 4.189 4.189 3.947 0.242 RESID 12 (K): C 178.755 178.755 178.216 0.539 RESID 12 (K): CA 59.375 59.375 59.565 -0.190 RESID 12 (K): CB 31.991 31.991 32.184 -0.193 RESID 12 (K): H 7.944 7.944 7.589 0.355 RESID 13 (A): N 121.202 121.202 120.838 0.364 RESID 13 (A): HA 4.209 4.209 4.250 -0.041 RESID 13 (A): C 181.060 181.060 179.607 1.453 RESID 13 (A): CA 54.710 54.710 54.229 0.481 RESID 13 (A): CB 17.861 17.861 18.356 -0.495 RESID 13 (A): H 7.563 7.563 7.437 0.126 RESID 14 (L): N 120.014 120.014 119.591 0.423 RESID 14 (L): HA 4.072 4.072 4.012 0.060 RESID 14 (L): C 177.862 177.862 178.218 -0.356 RESID 14 (L): CA 57.864 57.864 57.256 0.608 RESID 14 (L): CB 41.539 41.539 41.969 -0.430 RESID 14 (L): H 8.087 8.087 7.494 0.593 RESID 15 (E): N 121.644 121.644 120.243 1.401 RESID 15 (E): HA 3.692 3.692 4.037 -0.345 RESID 15 (E): C 177.819 177.819 178.303 -0.484 RESID 15 (E): CA 59.239 59.239 59.178 0.061 RESID 15 (E): CB 28.865 28.865 29.602 -0.737 RESID 15 (E): H 8.542 8.542 7.688 0.854 RESID 16 (E): N 116.016 116.016 118.816 -2.800 RESID 16 (E): HA 3.955 3.955 3.985 -0.030 RESID 16 (E): C 179.159 179.159 179.140 0.019 RESID 16 (E): CA 59.324 59.324 59.223 0.101 RESID 16 (E): CB 29.060 29.060 29.372 -0.312 RESID 16 (E): H 7.492 7.492 7.880 -0.388 RESID 17 (K): N 118.546 118.546 119.282 -0.736 RESID 17 (K): HA 4.117 4.117 4.147 -0.030 RESID 17 (K): C 178.976 178.976 178.442 0.534 RESID 17 (K): CA 58.837 58.837 58.562 0.275 RESID 17 (K): CB 32.538 32.538 32.300 0.238 RESID 17 (K): H 7.720 7.720 7.466 0.254 RESID 18 (V): N 118.376 118.376 118.900 -0.524 RESID 18 (V): HA 3.711 3.711 3.715 -0.004 RESID 18 (V): C 178.765 178.765 178.627 0.138 RESID 18 (V): CA 66.237 66.237 66.468 -0.231 RESID 18 (V): CB 31.682 31.682 31.861 -0.179 RESID 18 (V): H 8.754 8.754 7.437 1.317 RESID 19 (K): N 118.817 118.817 118.834 -0.017 RESID 19 (K): HA 4.078 4.078 3.977 0.101 RESID 19 (K): C 178.049 178.049 177.495 0.554 RESID 19 (K): CA 59.731 59.731 59.153 0.578 RESID 19 (K): CB 32.523 32.523 32.126 0.397 RESID 19 (K): H 8.299 8.299 8.552 -0.253 RESID 20 (A): N 119.656 119.656 119.357 0.299 RESID 20 (A): HA 4.347 4.347 4.337 0.010 RESID 20 (A): C 178.532 178.532 178.094 0.438 RESID 20 (A): CA 52.853 52.853 52.232 0.621 RESID 20 (A): CB 18.832 18.832 19.461 -0.629 RESID 20 (A): H 7.425 7.425 7.506 -0.081 RESID 21 (L): N 118.594 118.594 119.982 -1.388 RESID 21 (L): HA 4.297 4.297 4.283 0.014 RESID 21 (L): C 177.784 177.784 178.006 -0.222 RESID 21 (L): CA 55.750 55.750 54.385 1.365 RESID 21 (L): CB 42.898 42.898 43.030 -0.132 RESID 21 (L): H 7.508 7.508 7.749 -0.241 RESID 22 (G): N 106.650 106.650 108.497 -1.847 RESID 22 (G): C 173.605 173.605 174.155 -0.550 RESID 22 (G): CA 45.330 45.330 45.637 -0.307 RESID 22 (G): H 7.814 7.814 8.648 -0.834 RESID 23 (G): N 108.011 108.011 105.604 2.407 RESID 23 (G): C 174.061 174.061 172.652 1.409 RESID 23 (G): CA 44.772 44.772 44.422 0.350 RESID 23 (G): H 8.139 8.139 7.673 0.466 RESID 24 (G): N 107.826 107.826 110.012 -2.186 RESID 24 (G): C 175.046 175.046 174.146 0.900 RESID 24 (G): CA 44.422 44.422 45.259 -0.837 RESID 24 (G): H 8.497 8.497 8.397 0.100 RESID 25 (G): N 108.830 108.830 112.042 -3.212 RESID 25 (G): C 176.272 176.272 175.183 1.089 RESID 25 (G): CA 47.101 47.101 45.027 2.074 RESID 25 (G): H 8.616 8.616 8.004 0.612 RESID 26 (R): N 123.109 123.109 123.670 -0.561 RESID 26 (R): HA 4.283 4.283 4.104 0.179 RESID 26 (R): C 177.848 177.848 178.009 -0.161 RESID 26 (R): CA 57.663 57.663 58.210 -0.547 RESID 26 (R): CB 29.811 29.811 29.524 0.287 RESID 26 (R): H 8.770 8.770 8.546 0.224 RESID 27 (I): N 118.104 118.104 119.026 -0.922 RESID 27 (I): HA 3.787 3.787 3.853 -0.066 RESID 27 (I): C 177.473 177.473 177.887 -0.414 RESID 27 (I): CA 63.036 63.036 63.974 -0.938 RESID 27 (I): CB 36.664 36.664 37.419 -0.755 RESID 27 (I): H 7.708 7.708 7.968 -0.260 RESID 28 (E): N 119.934 119.934 120.627 -0.693 RESID 28 (E): HA 3.954 3.954 3.911 0.043 RESID 28 (E): C 179.514 179.514 178.476 1.038 RESID 28 (E): CA 59.450 59.450 59.963 -0.513 RESID 28 (E): CB 29.600 29.600 29.431 0.169 RESID 28 (E): H 7.872 7.872 7.782 0.090 RESID 29 (E): N 118.134 118.134 119.730 -1.596 RESID 29 (E): HA 4.028 4.028 4.084 -0.056 RESID 29 (E): C 179.182 179.182 179.155 0.027 RESID 29 (E): CA 59.173 59.173 59.270 -0.097 RESID 29 (E): CB 29.503 29.503 29.460 0.043 RESID 29 (E): H 8.166 8.166 7.566 0.600 RESID 30 (L): N 120.242 120.242 117.588 2.654 RESID 30 (L): HA 4.028 4.028 4.052 -0.024 RESID 30 (L): C 178.796 178.796 178.850 -0.054 RESID 30 (L): CA 57.654 57.654 56.853 0.801 RESID 30 (L): CB 41.629 41.629 41.691 -0.062 RESID 30 (L): H 7.695 7.695 7.618 0.077 RESID 31 (K): N 120.506 120.506 119.726 0.780 RESID 31 (K): HA 3.532 3.532 4.038 -0.506 RESID 31 (K): C 178.919 178.919 178.068 0.851 RESID 31 (K): CA 60.240 60.240 59.165 1.075 RESID 31 (K): CB 32.015 32.015 32.286 -0.271 RESID 31 (K): H 8.561 8.561 7.500 1.061 RESID 32 (K): N 118.566 118.566 119.527 -0.961 RESID 32 (K): C 179.392 179.392 178.799 0.593 RESID 32 (K): CA 59.356 59.356 59.638 -0.282 RESID 32 (K): CB 32.117 32.117 32.325 -0.208 RESID 32 (K): H 7.699 7.699 7.499 0.200 RESID 33 (K): N 118.964 118.964 118.281 0.683 RESID 33 (K): HA 4.117 4.117 4.130 -0.013 RESID 33 (K): C 178.355 178.355 179.146 -0.791 RESID 33 (K): CA 58.633 58.633 58.834 -0.201 RESID 33 (K): CB 31.904 31.904 32.135 -0.231 RESID 33 (K): H 7.752 7.752 7.581 0.171 RESID 34 (C): N 119.956 119.956 118.326 1.630 RESID 34 (C): HA 3.967 3.967 4.112 -0.145 RESID 34 (C): C 175.521 175.521 176.812 -1.291 RESID 34 (C): CA 60.987 60.987 62.929 -1.942 RESID 34 (C): CB 36.600 36.600 26.711 9.889 RESID 34 (C): H 8.393 8.393 7.553 0.840 RESID 35 (E): N 120.327 120.327 119.740 0.587 RESID 35 (E): HA 3.891 3.891 3.907 -0.016 RESID 35 (E): C 179.684 179.684 178.624 1.060 RESID 35 (E): CA 60.059 60.059 59.300 0.759 RESID 35 (E): CB 29.718 29.718 28.845 0.873 RESID 35 (E): H 8.558 8.558 7.795 0.763 RESID 36 (E): N 120.190 120.190 119.885 0.305 RESID 36 (E): HA 4.051 4.051 3.983 0.068 RESID 36 (E): C 179.408 179.408 179.006 0.402 RESID 36 (E): CA 59.148 59.148 59.167 -0.019 RESID 36 (E): CB 29.766 29.766 29.564 0.202 RESID 36 (E): H 8.038 8.038 7.628 0.410 RESID 37 (L): N 121.102 121.102 119.722 1.380 RESID 37 (L): HA 4.079 4.079 4.165 -0.086 RESID 37 (L): C 178.279 178.279 178.340 -0.061 RESID 37 (L): CA 57.803 57.803 57.462 0.341 RESID 37 (L): CB 41.502 41.502 41.742 -0.240 RESID 37 (L): H 8.065 8.065 7.536 0.529 RESID 38 (K): N 119.980 119.980 119.133 0.847 RESID 38 (K): HA 3.851 3.851 3.911 -0.060 RESID 38 (K): C 178.919 178.919 179.115 -0.196 RESID 38 (K): CA 60.794 60.794 59.755 1.039 RESID 38 (K): CB 32.863 32.863 32.396 0.467 RESID 38 (K): H 8.741 8.741 8.061 0.680 RESID 39 (K): N 118.307 118.307 117.291 1.016 RESID 39 (K): HA 4.125 4.125 3.934 0.191 RESID 39 (K): C 178.622 178.622 178.387 0.235 RESID 39 (K): CA 58.993 58.993 59.382 -0.389 RESID 39 (K): CB 32.097 32.097 31.631 0.466 RESID 39 (K): H 7.584 7.584 7.709 -0.125 RESID 40 (K): N 118.826 118.826 119.987 -1.161 RESID 40 (K): HA 4.069 4.069 4.154 -0.085 RESID 40 (K): C 179.802 179.802 178.774 1.028 RESID 40 (K): CA 59.322 59.322 58.855 0.467 RESID 40 (K): CB 32.505 32.505 32.309 0.196 RESID 40 (K): H 7.945 7.945 7.364 0.581 RESID 41 (I): N 118.958 118.958 118.626 0.332 RESID 41 (I): HA 3.659 3.659 3.796 -0.137 RESID 41 (I): C 178.146 178.146 176.904 1.242 RESID 41 (I): CA 65.037 65.037 64.108 0.930 RESID 41 (I): CB 37.950 37.950 37.727 0.223 RESID 41 (I): H 8.369 8.369 7.985 0.384 RESID 42 (E): N 120.331 120.331 116.654 3.677 RESID 42 (E): HA 4.094 4.094 4.092 0.002 RESID 42 (E): C 178.697 178.697 177.701 0.996 RESID 42 (E): CA 58.927 58.927 58.650 0.277 RESID 42 (E): CB 29.399 29.399 30.184 -0.785 RESID 42 (E): H 7.805 7.805 7.632 0.173 RESID 43 (E): N 117.120 117.120 116.589 0.531 RESID 43 (E): HA 4.291 4.291 4.195 0.096 RESID 43 (E): C 177.551 177.551 177.625 -0.074 RESID 43 (E): CA 56.800 56.800 57.104 -0.304 RESID 43 (E): CB 29.931 29.931 29.716 0.215 RESID 43 (E): H 7.701 7.701 7.548 0.153 RESID 44 (L): N 120.940 120.940 120.567 0.373 RESID 44 (L): HA 4.251 4.251 3.981 0.270 RESID 44 (L): C 178.596 178.596 177.030 1.566 RESID 44 (L): CA 56.448 56.448 55.129 1.319 RESID 44 (L): CB 42.519 42.519 42.505 0.014 RESID 44 (L): H 7.581 7.581 7.371 0.210 RESID 45 (G): N 108.689 108.689 107.225 1.464 RESID 45 (G): C 174.853 174.853 174.031 0.822 RESID 45 (G): CA 46.233 46.233 45.219 1.014 RESID 45 (G): H 8.232 8.232 8.525 -0.293 RESID 46 (G): N 108.029 108.029 106.846 1.183 RESID 46 (G): C 174.351 174.351 174.717 -0.366 RESID 46 (G): CA 45.105 45.105 45.245 -0.140 RESID 46 (G): H 8.176 8.176 9.024 -0.848 RESID 47 (G): N 108.183 108.183 108.424 -0.241 RESID 47 (G): C 174.671 174.671 175.369 -0.698 RESID 47 (G): CA 45.254 45.254 46.919 -1.665 RESID 47 (G): H 8.290 8.290 10.100 -1.810 RESID 48 (G): N 108.616 108.616 109.274 -0.658 RESID 48 (G): C 174.321 174.321 175.038 -0.717 RESID 48 (G): CA 45.192 45.192 45.100 0.092 RESID 48 (G): H 8.027 8.027 8.017 0.010 RESID 49 (E): N 121.057 121.057 122.140 -1.083 RESID 49 (E): HA 4.425 4.425 4.197 0.228 RESID 49 (E): C 177.072 177.072 177.730 -0.658 RESID 49 (E): CA 56.330 56.330 58.057 -1.728 RESID 49 (E): CB 29.602 29.602 29.374 0.228 RESID 49 (E): H 8.486 8.486 8.750 -0.264 RESID 50 (V): N 122.122 122.122 119.009 3.113 RESID 50 (V): HA 3.792 3.792 3.650 0.142 RESID 50 (V): C 176.774 176.774 177.838 -1.064 RESID 50 (V): CA 64.864 64.864 65.169 -0.305 RESID 50 (V): CB 32.179 32.179 31.150 1.029 RESID 50 (V): H 8.095 8.095 7.969 0.126 RESID 51 (K): N 120.602 120.602 118.843 1.759 RESID 51 (K): HA 4.195 4.195 4.045 0.150 RESID 51 (K): C 178.530 178.530 178.356 0.174 RESID 51 (K): CA 59.348 59.348 59.243 0.105 RESID 51 (K): CB 32.265 32.265 32.246 0.019 RESID 51 (K): H 8.268 8.268 7.821 0.447 RESID 52 (K): N 117.547 117.547 120.604 -3.057 RESID 52 (K): HA 4.162 4.162 4.057 0.105 RESID 52 (K): C 179.132 179.132 178.960 0.172 RESID 52 (K): CA 58.811 58.811 59.460 -0.649 RESID 52 (K): CB 32.054 32.054 32.270 -0.216 RESID 52 (K): H 7.595 7.595 7.716 -0.121 RESID 53 (V): N 119.190 119.190 118.140 1.050 RESID 53 (V): HA 3.767 3.767 3.692 0.075 RESID 53 (V): C 177.933 177.933 177.861 0.072 RESID 53 (V): CA 66.065 66.065 65.858 0.207 RESID 53 (V): CB 31.248 31.248 31.136 0.112 RESID 53 (V): H 7.597 7.597 7.587 0.010 RESID 54 (E): N 120.226 120.226 119.215 1.011 RESID 54 (E): HA 3.833 3.833 3.977 -0.144 RESID 54 (E): C 179.352 179.352 178.487 0.865 RESID 54 (E): CA 59.153 59.153 59.580 -0.427 RESID 54 (E): CB 29.224 29.224 29.419 -0.195 RESID 54 (E): H 8.609 8.609 7.658 0.951 RESID 55 (E): N 119.148 119.148 119.145 0.003 RESID 55 (E): HA 4.084 4.084 4.124 -0.040 RESID 55 (E): C 179.084 179.084 178.801 0.283 RESID 55 (E): CA 59.295 59.295 59.033 0.262 RESID 55 (E): CB 29.361 29.361 29.665 -0.304 RESID 55 (E): H 7.713 7.713 7.725 -0.012 RESID 56 (E): N 120.301 120.301 119.218 1.083 RESID 56 (E): HA 4.079 4.079 4.139 -0.060 RESID 56 (E): C 179.773 179.773 179.248 0.525 RESID 56 (E): CA 59.528 59.528 59.287 0.241 RESID 56 (E): CB 30.162 30.162 29.799 0.363 RESID 56 (E): H 7.899 7.899 7.562 0.337 RESID 57 (V): N 121.536 121.536 119.139 2.397 RESID 57 (V): HA 3.540 3.540 3.832 -0.292 RESID 57 (V): C 176.984 176.984 177.969 -0.985 RESID 57 (V): CA 66.734 66.734 65.852 0.882 RESID 57 (V): CB 31.425 31.425 31.498 -0.073 RESID 57 (V): H 8.652 8.652 7.616 1.036 RESID 58 (K): N 120.219 120.219 119.810 0.409 RESID 58 (K): HA 4.199 4.199 4.118 0.081 RESID 58 (K): C 178.972 178.972 178.408 0.564 RESID 58 (K): CA 59.357 59.357 58.733 0.624 RESID 58 (K): CB 32.186 32.186 31.884 0.302 RESID 58 (K): H 7.791 7.791 7.494 0.297 RESID 59 (K): N 118.252 118.252 119.951 -1.699 RESID 59 (K): HA 4.069 4.069 4.165 -0.096 RESID 59 (K): C 179.180 179.180 178.290 0.890 RESID 59 (K): CA 59.285 59.285 59.187 0.098 RESID 59 (K): CB 32.345 32.345 32.350 -0.005 RESID 59 (K): H 7.849 7.849 7.514 0.335 RESID 60 (L): N 121.243 121.243 119.719 1.524 RESID 60 (L): HA 4.242 4.242 4.144 0.098 RESID 60 (L): C 178.413 178.413 178.207 0.206 RESID 60 (L): CA 57.798 57.798 57.240 0.557 RESID 60 (L): CB 41.150 41.150 42.251 -1.101 RESID 60 (L): H 7.825 7.825 7.554 0.271 RESID 61 (E): N 118.844 118.844 119.962 -1.118 RESID 61 (E): HA 3.800 3.800 3.943 -0.143 RESID 61 (E): C 179.078 179.078 178.505 0.573 RESID 61 (E): CA 60.104 60.104 59.916 0.188 RESID 61 (E): CB 29.864 29.864 29.667 0.197 RESID 61 (E): H 8.582 8.582 7.723 0.859 RESID 62 (E): N 117.659 117.659 118.257 -0.598 RESID 62 (E): HA 3.990 3.990 4.081 -0.091 RESID 62 (E): C 178.847 178.847 178.596 0.251 RESID 62 (E): CA 59.067 59.067 58.855 0.212 RESID 62 (E): CB 29.440 29.440 29.692 -0.252 RESID 62 (E): H 8.032 8.032 7.610 0.422 RESID 63 (E): N 119.290 119.290 119.123 0.167 RESID 63 (E): HA 4.012 4.012 4.108 -0.096 RESID 63 (E): C 179.784 179.784 179.279 0.505 RESID 63 (E): CA 59.300 59.300 59.132 0.168 RESID 63 (E): CB 29.728 29.728 29.751 -0.023 RESID 63 (E): H 7.958 7.958 7.440 0.518 RESID 64 (I): N 118.453 118.453 119.581 -1.128 RESID 64 (I): HA 3.711 3.711 3.773 -0.062 RESID 64 (I): C 177.655 177.655 177.895 -0.240 RESID 64 (I): CA 64.256 64.256 64.141 0.115 RESID 64 (I): CB 38.002 38.002 37.605 0.397 RESID 64 (I): H 8.160 8.160 7.593 0.567 RESID 65 (K): N 118.871 118.871 119.667 -0.796 RESID 65 (K): HA 4.111 4.111 4.089 0.022 RESID 65 (K): C 177.076 177.076 177.276 -0.200 RESID 65 (K): CA 58.421 58.421 59.007 -0.586 RESID 65 (K): CB 32.639 32.639 32.582 0.057 RESID 65 (K): H 7.664 7.664 7.734 -0.070 RESID 66 (K): N 116.944 116.944 116.405 0.539 RESID 66 (K): HA 4.320 4.320 4.396 -0.076 RESID 66 (K): C 175.897 175.897 176.849 -0.952 RESID 66 (K): CA 56.352 56.352 56.598 -0.246 RESID 66 (K): CB 33.024 33.024 33.889 -0.865 RESID 66 (K): H 7.246 7.246 7.665 -0.419 N HA C CA CB H RESID 4 (V): -3.156 0.019 -0.344 0.422 0.040 -0.127 RESID 5 (K): 1.907 -0.103 0.111 -0.418 -0.325 -0.651 RESID 6 (A): -0.655 -0.035 1.341 0.510 -0.397 0.434 RESID 7 (L): -0.094 0.126 -0.410 0.229 -0.228 -0.114 RESID 8 (E): 1.982 -0.202 0.760 0.491 0.065 0.598 RESID 9 (E): -0.335 -0.062 0.953 0.480 0.314 0.104 RESID 10 (K): 1.466 0.002 0.499 0.660 -0.168 0.409 RESID 11 (V): 0.970 0.188 -0.629 0.234 -0.060 0.962 RESID 12 (K): 3.374 0.242 0.539 -0.190 -0.193 0.355 RESID 13 (A): 0.364 -0.041 1.453 0.481 -0.495 0.126 RESID 14 (L): 0.423 0.060 -0.356 0.608 -0.430 0.593 RESID 15 (E): 1.401 -0.345 -0.484 0.061 -0.737 0.854 RESID 16 (E): -2.800 -0.030 0.019 0.101 -0.312 -0.388 RESID 17 (K): -0.736 -0.030 0.534 0.275 0.238 0.254 RESID 18 (V): -0.524 -0.004 0.138 -0.231 -0.179 1.317 RESID 19 (K): -0.017 0.101 0.554 0.578 0.397 -0.253 RESID 20 (A): 0.299 0.010 0.438 0.621 -0.629 -0.081 RESID 21 (L): -1.388 0.014 -0.222 1.365 -0.132 -0.241 RESID 22 (G): -1.847 ----- -0.550 -0.307 ----- -0.834 RESID 23 (G): 2.407 ----- 1.409 0.350 ----- 0.466 RESID 24 (G): -2.186 ----- 0.900 -0.837 ----- 0.100 RESID 25 (G): -3.212 ----- 1.089 2.074 ----- 0.612 RESID 26 (R): -0.561 0.179 -0.161 -0.547 0.287 0.224 RESID 27 (I): -0.922 -0.066 -0.414 -0.938 -0.755 -0.260 RESID 28 (E): -0.693 0.043 1.038 -0.513 0.169 0.090 RESID 29 (E): -1.596 -0.056 0.027 -0.097 0.043 0.600 RESID 30 (L): 2.654 -0.024 -0.054 0.801 -0.062 0.077 RESID 31 (K): 0.780 -0.506 0.851 1.075 -0.271 1.061 RESID 32 (K): -0.961 ----- 0.593 -0.282 -0.208 0.200 RESID 33 (K): 0.683 -0.013 -0.791 -0.201 -0.231 0.171 RESID 34 (C): 1.630 -0.145 -1.291 -1.942 9.889 0.840 RESID 35 (E): 0.587 -0.016 1.060 0.759 0.873 0.763 RESID 36 (E): 0.305 0.068 0.402 -0.019 0.202 0.410 RESID 37 (L): 1.380 -0.086 -0.061 0.341 -0.240 0.529 RESID 38 (K): 0.847 -0.060 -0.196 1.039 0.467 0.680 RESID 39 (K): 1.016 0.191 0.235 -0.389 0.466 -0.125 RESID 40 (K): -1.161 -0.085 1.028 0.467 0.196 0.581 RESID 41 (I): 0.332 -0.137 1.242 0.930 0.223 0.384 RESID 42 (E): 3.677 0.002 0.996 0.277 -0.785 0.173 RESID 43 (E): 0.531 0.096 -0.074 -0.304 0.215 0.153 RESID 44 (L): 0.373 0.270 1.566 1.319 0.014 0.210 RESID 45 (G): 1.464 ----- 0.822 1.014 ----- -0.293 RESID 46 (G): 1.183 ----- -0.366 -0.140 ----- -0.848 RESID 47 (G): -0.241 ----- -0.698 -1.665 ----- -1.810 RESID 48 (G): -0.658 ----- -0.717 0.092 ----- 0.010 RESID 49 (E): -1.083 0.228 -0.658 -1.728 0.228 -0.264 RESID 50 (V): 3.113 0.142 -1.064 -0.305 1.029 0.126 RESID 51 (K): 1.759 0.150 0.174 0.105 0.019 0.447 RESID 52 (K): -3.057 0.105 0.172 -0.649 -0.216 -0.121 RESID 53 (V): 1.050 0.075 0.072 0.207 0.112 0.010 RESID 54 (E): 1.011 -0.144 0.865 -0.427 -0.195 0.951 RESID 55 (E): 0.003 -0.040 0.283 0.262 -0.304 -0.012 RESID 56 (E): 1.083 -0.060 0.525 0.241 0.363 0.337 RESID 57 (V): 2.397 -0.292 -0.985 0.882 -0.073 1.036 RESID 58 (K): 0.409 0.081 0.564 0.624 0.302 0.297 RESID 59 (K): -1.699 -0.096 0.890 0.098 -0.005 0.335 RESID 60 (L): 1.524 0.098 0.206 0.557 -1.101 0.271 RESID 61 (E): -1.118 -0.143 0.573 0.188 0.197 0.859 RESID 62 (E): -0.598 -0.091 0.251 0.212 -0.252 0.422 RESID 63 (E): 0.167 -0.096 0.505 0.168 -0.023 0.518 RESID 64 (I): -1.128 -0.062 -0.240 0.115 0.397 0.567 RESID 65 (K): -0.796 0.022 -0.200 -0.586 0.057 -0.070 RESID 66 (K): 0.539 -0.076 -0.952 -0.246 -0.865 -0.419 DATA CS_STAT_INFO N RMS: 1.547 ppm Count: 63 Average Difference: -0.188 +/- 1.548 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 71 Average Difference: 0.003 +/- 0.190 ppm DATA CS_STAT_INFO C RMS: 0.716 ppm Count: 64 Average Difference: -0.224 +/- 0.686 ppm DATA CS_STAT_INFO CA RMS: 0.755 ppm Count: 64 Average Difference: -0.164 +/- 0.743 ppm DATA CS_STAT_INFO CB RMS: 1.382 ppm Count: 56 Average Difference: -0.113 +/- 1.390 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 64 Average Difference: -0.211 +/- 0.516 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.246 4.246 4.418 -0.172 RESID 3 (R): C 178.379 178.379 176.494 1.885 RESID 3 (R): CA 58.367 58.367 56.955 1.412 RESID 3 (R): CB 30.691 30.691 31.051 -0.360 RESID 3 (R): H 7.905 7.905 8.692 -0.787 RESID 4 (V): N 118.966 118.966 120.971 -2.005 RESID 4 (V): HA 3.803 3.803 3.894 -0.091 RESID 4 (V): C 176.968 176.968 176.902 0.066 RESID 4 (V): CA 65.441 65.441 64.457 0.984 RESID 4 (V): CB 31.710 31.710 31.998 -0.288 RESID 4 (V): H 8.070 8.070 8.249 -0.179 RESID 5 (K): N 122.058 122.058 120.408 1.650 RESID 5 (K): HA 4.154 4.154 4.253 -0.099 RESID 5 (K): C 178.553 178.553 178.396 0.157 RESID 5 (K): CA 58.712 58.712 59.239 -0.526 RESID 5 (K): CB 31.788 31.788 32.109 -0.321 RESID 5 (K): H 7.798 7.798 8.447 -0.649 RESID 6 (A): N 119.955 119.955 119.631 0.324 RESID 6 (A): HA 4.198 4.198 4.214 -0.016 RESID 6 (A): C 180.974 180.974 179.122 1.852 RESID 6 (A): CA 54.850 54.850 54.222 0.628 RESID 6 (A): CB 17.995 17.995 18.265 -0.269 RESID 6 (A): H 7.928 7.928 8.098 -0.170 RESID 7 (L): N 119.211 119.211 119.540 -0.329 RESID 7 (L): HA 4.124 4.124 3.970 0.153 RESID 7 (L): C 178.353 178.353 178.604 -0.251 RESID 7 (L): CA 57.658 57.658 57.386 0.272 RESID 7 (L): CB 41.971 41.971 42.062 -0.091 RESID 7 (L): H 7.594 7.594 7.651 -0.057 RESID 8 (E): N 120.258 120.258 118.003 2.255 RESID 8 (E): HA 3.846 3.846 3.995 -0.149 RESID 8 (E): C 179.546 179.546 178.717 0.829 RESID 8 (E): CA 60.006 60.006 59.649 0.357 RESID 8 (E): CB 29.683 29.683 29.436 0.248 RESID 8 (E): H 8.382 8.382 7.821 0.561 RESID 9 (E): N 118.584 118.584 118.688 -0.104 RESID 9 (E): HA 4.039 4.039 4.116 -0.077 RESID 9 (E): C 179.635 179.635 178.704 0.931 RESID 9 (E): CA 59.235 59.235 58.725 0.510 RESID 9 (E): CB 29.358 29.358 29.135 0.223 RESID 9 (E): H 7.908 7.908 7.784 0.124 RESID 10 (K): N 120.956 120.956 119.930 1.026 RESID 10 (K): HA 4.190 4.190 4.152 0.038 RESID 10 (K): C 179.395 179.395 178.961 0.434 RESID 10 (K): CA 59.231 59.231 58.979 0.252 RESID 10 (K): CB 32.211 32.211 32.549 -0.338 RESID 10 (K): H 8.009 8.009 7.434 0.575 RESID 11 (V): N 119.577 119.577 118.267 1.310 RESID 11 (V): HA 3.844 3.844 3.685 0.159 RESID 11 (V): C 177.078 177.078 177.667 -0.589 RESID 11 (V): CA 66.407 66.407 66.190 0.217 RESID 11 (V): CB 31.252 31.252 31.422 -0.170 RESID 11 (V): H 8.488 8.488 7.440 1.048 RESID 12 (K): N 122.864 122.864 119.455 3.409 RESID 12 (K): HA 4.189 4.189 3.943 0.246 RESID 12 (K): C 178.755 178.755 178.289 0.466 RESID 12 (K): CA 59.375 59.375 59.808 -0.433 RESID 12 (K): CB 31.991 31.991 32.246 -0.255 RESID 12 (K): H 7.944 7.944 7.649 0.295 RESID 13 (A): N 121.202 121.202 120.161 1.041 RESID 13 (A): HA 4.209 4.209 4.443 -0.234 RESID 13 (A): C 181.060 181.060 179.210 1.850 RESID 13 (A): CA 54.710 54.710 53.990 0.720 RESID 13 (A): CB 17.861 17.861 18.533 -0.672 RESID 13 (A): H 7.563 7.563 7.406 0.157 RESID 14 (L): N 120.014 120.014 119.598 0.416 RESID 14 (L): HA 4.072 4.072 4.002 0.070 RESID 14 (L): C 177.862 177.862 178.240 -0.378 RESID 14 (L): CA 57.864 57.864 57.567 0.297 RESID 14 (L): CB 41.539 41.539 42.148 -0.609 RESID 14 (L): H 8.087 8.087 7.529 0.558 RESID 15 (E): N 121.644 121.644 120.271 1.373 RESID 15 (E): HA 3.692 3.692 3.991 -0.299 RESID 15 (E): C 177.819 177.819 178.248 -0.429 RESID 15 (E): CA 59.239 59.239 59.474 -0.235 RESID 15 (E): CB 28.865 28.865 29.622 -0.757 RESID 15 (E): H 8.542 8.542 7.689 0.853 RESID 16 (E): N 116.016 116.016 118.649 -2.633 RESID 16 (E): HA 3.955 3.955 3.935 0.020 RESID 16 (E): C 179.159 179.159 179.173 -0.014 RESID 16 (E): CA 59.324 59.324 59.005 0.319 RESID 16 (E): CB 29.060 29.060 29.003 0.057 RESID 16 (E): H 7.492 7.492 8.001 -0.509 RESID 17 (K): N 118.546 118.546 118.646 -0.100 RESID 17 (K): HA 4.117 4.117 4.148 -0.031 RESID 17 (K): C 178.976 178.976 177.863 1.113 RESID 17 (K): CA 58.837 58.837 58.600 0.237 RESID 17 (K): CB 32.538 32.538 32.483 0.055 RESID 17 (K): H 7.720 7.720 7.467 0.253 RESID 18 (V): N 118.376 118.376 118.812 -0.436 RESID 18 (V): HA 3.711 3.711 3.827 -0.116 RESID 18 (V): C 178.765 178.765 178.451 0.314 RESID 18 (V): CA 66.237 66.237 65.719 0.518 RESID 18 (V): CB 31.682 31.682 31.739 -0.057 RESID 18 (V): H 8.754 8.754 7.747 1.007 RESID 19 (K): N 118.817 118.817 119.163 -0.346 RESID 19 (K): HA 4.078 4.078 3.970 0.108 RESID 19 (K): C 178.049 178.049 177.850 0.199 RESID 19 (K): CA 59.731 59.731 59.421 0.310 RESID 19 (K): CB 32.523 32.523 32.138 0.385 RESID 19 (K): H 8.299 8.299 8.638 -0.339 RESID 20 (A): N 119.656 119.656 119.399 0.257 RESID 20 (A): HA 4.347 4.347 4.344 0.003 RESID 20 (A): C 178.532 178.532 178.419 0.113 RESID 20 (A): CA 52.853 52.853 52.867 -0.014 RESID 20 (A): CB 18.832 18.832 18.842 -0.010 RESID 20 (A): H 7.425 7.425 7.559 -0.134 RESID 21 (L): N 118.594 118.594 119.196 -0.602 RESID 21 (L): HA 4.297 4.297 4.131 0.166 RESID 21 (L): C 177.784 177.784 177.853 -0.069 RESID 21 (L): CA 55.750 55.750 56.535 -0.785 RESID 21 (L): CB 42.898 42.898 42.523 0.375 RESID 21 (L): H 7.508 7.508 7.908 -0.400 RESID 22 (G): N 106.650 106.650 103.729 2.921 RESID 22 (G): C 173.605 173.605 172.530 1.075 RESID 22 (G): CA 45.330 45.330 44.639 0.691 RESID 22 (G): H 7.814 7.814 7.605 0.209 RESID 23 (G): N 108.011 108.011 107.198 0.813 RESID 23 (G): C 174.061 174.061 172.912 1.149 RESID 23 (G): CA 44.772 44.772 45.315 -0.543 RESID 23 (G): H 8.139 8.139 7.900 0.239 RESID 24 (G): N 107.826 107.826 110.423 -2.597 RESID 24 (G): C 175.046 175.046 173.899 1.147 RESID 24 (G): CA 44.422 44.422 45.374 -0.952 RESID 24 (G): H 8.497 8.497 8.230 0.267 RESID 25 (G): N 108.830 108.830 112.485 -3.655 RESID 25 (G): C 176.272 176.272 174.646 1.626 RESID 25 (G): CA 47.101 47.101 45.171 1.930 RESID 25 (G): H 8.616 8.616 8.852 -0.236 RESID 26 (R): N 123.109 123.109 124.497 -1.388 RESID 26 (R): HA 4.283 4.283 4.154 0.129 RESID 26 (R): C 177.848 177.848 177.856 -0.008 RESID 26 (R): CA 57.663 57.663 58.531 -0.868 RESID 26 (R): CB 29.811 29.811 29.609 0.202 RESID 26 (R): H 8.770 8.770 8.611 0.159 RESID 27 (I): N 118.104 118.104 118.822 -0.718 RESID 27 (I): HA 3.787 3.787 3.805 -0.018 RESID 27 (I): C 177.473 177.473 177.491 -0.018 RESID 27 (I): CA 63.036 63.036 63.928 -0.892 RESID 27 (I): CB 36.664 36.664 37.457 -0.793 RESID 27 (I): H 7.708 7.708 7.930 -0.222 RESID 28 (E): N 119.934 119.934 119.730 0.204 RESID 28 (E): HA 3.954 3.954 3.871 0.083 RESID 28 (E): C 179.514 179.514 178.480 1.034 RESID 28 (E): CA 59.450 59.450 59.798 -0.348 RESID 28 (E): CB 29.600 29.600 29.327 0.273 RESID 28 (E): H 7.872 7.872 7.638 0.234 RESID 29 (E): N 118.134 118.134 119.669 -1.535 RESID 29 (E): HA 4.028 4.028 4.089 -0.061 RESID 29 (E): C 179.182 179.182 179.158 0.024 RESID 29 (E): CA 59.173 59.173 58.965 0.208 RESID 29 (E): CB 29.503 29.503 29.497 0.006 RESID 29 (E): H 8.166 8.166 7.715 0.451 RESID 30 (L): N 120.242 120.242 117.944 2.298 RESID 30 (L): HA 4.028 4.028 4.144 -0.116 RESID 30 (L): C 178.796 178.796 178.672 0.124 RESID 30 (L): CA 57.654 57.654 56.500 1.154 RESID 30 (L): CB 41.629 41.629 41.871 -0.242 RESID 30 (L): H 7.695 7.695 7.532 0.163 RESID 31 (K): N 120.506 120.506 120.548 -0.042 RESID 31 (K): HA 3.532 3.532 4.049 -0.517 RESID 31 (K): C 178.919 178.919 178.219 0.700 RESID 31 (K): CA 60.240 60.240 59.336 0.904 RESID 31 (K): CB 32.015 32.015 32.289 -0.274 RESID 31 (K): H 8.561 8.561 7.746 0.815 RESID 32 (K): N 118.566 118.566 118.457 0.109 RESID 32 (K): C 179.392 179.392 179.030 0.362 RESID 32 (K): CA 59.356 59.356 59.744 -0.388 RESID 32 (K): CB 32.117 32.117 32.367 -0.251 RESID 32 (K): H 7.699 7.699 7.553 0.146 RESID 33 (K): N 118.964 118.964 117.864 1.100 RESID 33 (K): HA 4.117 4.117 4.174 -0.057 RESID 33 (K): C 178.355 178.355 178.274 0.081 RESID 33 (K): CA 58.633 58.633 58.822 -0.189 RESID 33 (K): CB 31.904 31.904 32.446 -0.542 RESID 33 (K): H 7.752 7.752 7.605 0.147 RESID 34 (C): N 119.956 119.956 119.302 0.654 RESID 34 (C): HA 3.967 3.967 4.113 -0.146 RESID 34 (C): C 175.521 175.521 176.706 -1.185 RESID 34 (C): CA 60.987 60.987 63.094 -2.107 RESID 34 (C): CB 36.600 36.600 26.685 9.915 RESID 34 (C): H 8.393 8.393 7.673 0.721 RESID 35 (E): N 120.327 120.327 119.505 0.822 RESID 35 (E): HA 3.891 3.891 3.965 -0.074 RESID 35 (E): C 179.684 179.684 178.687 0.997 RESID 35 (E): CA 60.059 60.059 59.231 0.828 RESID 35 (E): CB 29.718 29.718 28.655 1.063 RESID 35 (E): H 8.558 8.558 7.961 0.597 RESID 36 (E): N 120.190 120.190 119.606 0.584 RESID 36 (E): HA 4.051 4.051 4.036 0.015 RESID 36 (E): C 179.408 179.408 178.831 0.577 RESID 36 (E): CA 59.148 59.148 59.138 0.010 RESID 36 (E): CB 29.766 29.766 29.518 0.248 RESID 36 (E): H 8.038 8.038 7.658 0.380 RESID 37 (L): N 121.102 121.102 119.574 1.528 RESID 37 (L): HA 4.079 4.079 4.203 -0.124 RESID 37 (L): C 178.279 178.279 178.020 0.259 RESID 37 (L): CA 57.803 57.803 57.741 0.062 RESID 37 (L): CB 41.502 41.502 41.871 -0.369 RESID 37 (L): H 8.065 8.065 7.460 0.605 RESID 38 (K): N 119.980 119.980 117.929 2.051 RESID 38 (K): HA 3.851 3.851 3.946 -0.095 RESID 38 (K): C 178.919 178.919 178.735 0.184 RESID 38 (K): CA 60.794 60.794 59.547 1.247 RESID 38 (K): CB 32.863 32.863 32.059 0.804 RESID 38 (K): H 8.741 8.741 7.601 1.140 RESID 39 (K): N 118.307 118.307 117.313 0.994 RESID 39 (K): HA 4.125 4.125 4.160 -0.035 RESID 39 (K): C 178.622 178.622 178.499 0.123 RESID 39 (K): CA 58.993 58.993 59.073 -0.080 RESID 39 (K): CB 32.097 32.097 32.199 -0.102 RESID 39 (K): H 7.584 7.584 7.662 -0.078 RESID 40 (K): N 118.826 118.826 120.304 -1.478 RESID 40 (K): HA 4.069 4.069 4.126 -0.057 RESID 40 (K): C 179.802 179.802 178.484 1.318 RESID 40 (K): CA 59.322 59.322 58.678 0.644 RESID 40 (K): CB 32.505 32.505 32.341 0.164 RESID 40 (K): H 7.945 7.945 7.258 0.687 RESID 41 (I): N 118.958 118.958 118.890 0.068 RESID 41 (I): HA 3.659 3.659 3.702 -0.043 RESID 41 (I): C 178.146 178.146 178.502 -0.356 RESID 41 (I): CA 65.037 65.037 65.081 -0.044 RESID 41 (I): CB 37.950 37.950 37.869 0.081 RESID 41 (I): H 8.369 8.369 7.537 0.832 RESID 42 (E): N 120.331 120.331 118.368 1.963 RESID 42 (E): HA 4.094 4.094 4.253 -0.159 RESID 42 (E): C 178.697 178.697 177.696 1.001 RESID 42 (E): CA 58.927 58.927 58.808 0.119 RESID 42 (E): CB 29.399 29.399 29.370 0.029 RESID 42 (E): H 7.805 7.805 7.681 0.124 RESID 43 (E): N 117.120 117.120 116.159 0.961 RESID 43 (E): HA 4.291 4.291 4.286 0.005 RESID 43 (E): C 177.551 177.551 176.975 0.576 RESID 43 (E): CA 56.800 56.800 56.234 0.566 RESID 43 (E): CB 29.931 29.931 30.249 -0.318 RESID 43 (E): H 7.701 7.701 7.679 0.022 RESID 44 (L): N 120.940 120.940 120.623 0.317 RESID 44 (L): HA 4.251 4.251 4.252 -0.001 RESID 44 (L): C 178.596 178.596 177.150 1.446 RESID 44 (L): CA 56.448 56.448 55.110 1.338 RESID 44 (L): CB 42.519 42.519 42.673 -0.154 RESID 44 (L): H 7.581 7.581 7.630 -0.049 RESID 45 (G): N 108.689 108.689 108.419 0.270 RESID 45 (G): C 174.853 174.853 174.057 0.796 RESID 45 (G): CA 46.233 46.233 45.147 1.086 RESID 45 (G): H 8.232 8.232 8.667 -0.435 RESID 46 (G): N 108.029 108.029 107.959 0.070 RESID 46 (G): C 174.351 174.351 173.578 0.773 RESID 46 (G): CA 45.105 45.105 44.667 0.438 RESID 46 (G): H 8.176 8.176 7.650 0.526 RESID 47 (G): N 108.183 108.183 110.379 -2.196 RESID 47 (G): C 174.671 174.671 173.746 0.925 RESID 47 (G): CA 45.254 45.254 45.751 -0.497 RESID 47 (G): H 8.290 8.290 8.268 0.022 RESID 48 (G): N 108.616 108.616 108.594 0.022 RESID 48 (G): C 174.321 174.321 175.829 -1.508 RESID 48 (G): CA 45.192 45.192 45.124 0.068 RESID 48 (G): H 8.027 8.027 8.513 -0.486 RESID 49 (E): N 121.057 121.057 122.083 -1.026 RESID 49 (E): HA 4.425 4.425 4.195 0.230 RESID 49 (E): C 177.072 177.072 178.553 -1.481 RESID 49 (E): CA 56.330 56.330 58.342 -2.012 RESID 49 (E): CB 29.602 29.602 29.693 -0.091 RESID 49 (E): H 8.486 8.486 8.776 -0.290 RESID 50 (V): N 122.122 122.122 120.100 2.022 RESID 50 (V): HA 3.792 3.792 3.713 0.079 RESID 50 (V): C 176.774 176.774 177.652 -0.878 RESID 50 (V): CA 64.864 64.864 64.693 0.171 RESID 50 (V): CB 32.179 32.179 30.970 1.209 RESID 50 (V): H 8.095 8.095 7.952 0.143 RESID 51 (K): N 120.602 120.602 118.743 1.859 RESID 51 (K): HA 4.195 4.195 4.092 0.103 RESID 51 (K): C 178.530 178.530 178.482 0.048 RESID 51 (K): CA 59.348 59.348 58.636 0.712 RESID 51 (K): CB 32.265 32.265 32.191 0.074 RESID 51 (K): H 8.268 8.268 7.968 0.300 RESID 52 (K): N 117.547 117.547 120.948 -3.401 RESID 52 (K): HA 4.162 4.162 4.058 0.104 RESID 52 (K): C 179.132 179.132 178.827 0.305 RESID 52 (K): CA 58.811 58.811 59.550 -0.739 RESID 52 (K): CB 32.054 32.054 32.238 -0.184 RESID 52 (K): H 7.595 7.595 7.762 -0.167 RESID 53 (V): N 119.190 119.190 118.129 1.061 RESID 53 (V): HA 3.767 3.767 3.669 0.098 RESID 53 (V): C 177.933 177.933 177.719 0.214 RESID 53 (V): CA 66.065 66.065 66.200 -0.135 RESID 53 (V): CB 31.248 31.248 31.310 -0.062 RESID 53 (V): H 7.597 7.597 7.520 0.077 RESID 54 (E): N 120.226 120.226 119.631 0.595 RESID 54 (E): HA 3.833 3.833 4.003 -0.170 RESID 54 (E): C 179.352 179.352 178.480 0.872 RESID 54 (E): CA 59.153 59.153 59.652 -0.499 RESID 54 (E): CB 29.224 29.224 29.411 -0.187 RESID 54 (E): H 8.609 8.609 7.715 0.894 RESID 55 (E): N 119.148 119.148 119.303 -0.155 RESID 55 (E): HA 4.084 4.084 4.102 -0.018 RESID 55 (E): C 179.084 179.084 178.853 0.231 RESID 55 (E): CA 59.295 59.295 59.014 0.281 RESID 55 (E): CB 29.361 29.361 29.587 -0.226 RESID 55 (E): H 7.713 7.713 7.744 -0.031 RESID 56 (E): N 120.301 120.301 118.875 1.426 RESID 56 (E): HA 4.079 4.079 4.128 -0.049 RESID 56 (E): C 179.773 179.773 179.288 0.485 RESID 56 (E): CA 59.528 59.528 59.227 0.301 RESID 56 (E): CB 30.162 30.162 29.720 0.442 RESID 56 (E): H 7.899 7.899 7.571 0.328 RESID 57 (V): N 121.536 121.536 118.747 2.789 RESID 57 (V): HA 3.540 3.540 3.878 -0.338 RESID 57 (V): C 176.984 176.984 177.616 -0.632 RESID 57 (V): CA 66.734 66.734 64.967 1.767 RESID 57 (V): CB 31.425 31.425 31.059 0.366 RESID 57 (V): H 8.652 8.652 7.564 1.088 RESID 58 (K): N 120.219 120.219 120.208 0.011 RESID 58 (K): HA 4.199 4.199 4.113 0.086 RESID 58 (K): C 178.972 178.972 178.616 0.356 RESID 58 (K): CA 59.357 59.357 59.263 0.094 RESID 58 (K): CB 32.186 32.186 32.031 0.155 RESID 58 (K): H 7.791 7.791 7.466 0.325 RESID 59 (K): N 118.252 118.252 120.204 -1.952 RESID 59 (K): HA 4.069 4.069 4.159 -0.090 RESID 59 (K): C 179.180 179.180 178.234 0.946 RESID 59 (K): CA 59.285 59.285 58.802 0.483 RESID 59 (K): CB 32.345 32.345 32.267 0.078 RESID 59 (K): H 7.849 7.849 7.500 0.349 RESID 60 (L): N 121.243 121.243 119.829 1.414 RESID 60 (L): HA 4.242 4.242 4.148 0.094 RESID 60 (L): C 178.413 178.413 178.220 0.193 RESID 60 (L): CA 57.798 57.798 57.184 0.614 RESID 60 (L): CB 41.150 41.150 42.183 -1.033 RESID 60 (L): H 7.825 7.825 7.568 0.257 RESID 61 (E): N 118.844 118.844 120.090 -1.246 RESID 61 (E): HA 3.800 3.800 3.936 -0.136 RESID 61 (E): C 179.078 179.078 178.551 0.527 RESID 61 (E): CA 60.104 60.104 59.991 0.113 RESID 61 (E): CB 29.864 29.864 29.670 0.194 RESID 61 (E): H 8.582 8.582 7.727 0.855 RESID 62 (E): N 117.659 117.659 118.727 -1.068 RESID 62 (E): HA 3.990 3.990 4.048 -0.058 RESID 62 (E): C 178.847 178.847 178.883 -0.036 RESID 62 (E): CA 59.067 59.067 58.954 0.113 RESID 62 (E): CB 29.440 29.440 29.668 -0.228 RESID 62 (E): H 8.032 8.032 7.625 0.407 RESID 63 (E): N 119.290 119.290 119.479 -0.189 RESID 63 (E): HA 4.012 4.012 4.090 -0.078 RESID 63 (E): C 179.784 179.784 179.408 0.376 RESID 63 (E): CA 59.300 59.300 59.214 0.086 RESID 63 (E): CB 29.728 29.728 29.484 0.244 RESID 63 (E): H 7.958 7.958 7.448 0.510 RESID 64 (I): N 118.453 118.453 118.941 -0.488 RESID 64 (I): HA 3.711 3.711 3.773 -0.062 RESID 64 (I): C 177.655 177.655 177.171 0.484 RESID 64 (I): CA 64.256 64.256 63.984 0.272 RESID 64 (I): CB 38.002 38.002 37.573 0.429 RESID 64 (I): H 8.160 8.160 7.535 0.625 RESID 65 (K): N 118.871 118.871 118.322 0.549 RESID 65 (K): HA 4.111 4.111 4.103 0.008 RESID 65 (K): C 177.076 177.076 177.688 -0.612 RESID 65 (K): CA 58.421 58.421 58.582 -0.161 RESID 65 (K): CB 32.639 32.639 32.445 0.194 RESID 65 (K): H 7.664 7.664 7.532 0.132 RESID 66 (K): N 116.944 116.944 118.426 -1.482 RESID 66 (K): HA 4.320 4.320 4.126 0.194 RESID 66 (K): C 175.897 175.897 177.714 -1.817 RESID 66 (K): CA 56.352 56.352 58.082 -1.730 RESID 66 (K): CB 33.024 33.024 32.821 0.203 RESID 66 (K): H 7.246 7.246 7.643 -0.397 N HA C CA CB H RESID 4 (V): -2.005 -0.091 0.066 0.984 -0.288 -0.179 RESID 5 (K): 1.650 -0.099 0.157 -0.526 -0.321 -0.649 RESID 6 (A): 0.324 -0.016 1.852 0.628 -0.269 -0.170 RESID 7 (L): -0.329 0.153 -0.251 0.272 -0.091 -0.057 RESID 8 (E): 2.255 -0.149 0.829 0.357 0.248 0.561 RESID 9 (E): -0.104 -0.077 0.931 0.510 0.223 0.124 RESID 10 (K): 1.026 0.038 0.434 0.252 -0.338 0.575 RESID 11 (V): 1.310 0.159 -0.589 0.217 -0.170 1.048 RESID 12 (K): 3.409 0.246 0.466 -0.433 -0.255 0.295 RESID 13 (A): 1.041 -0.234 1.850 0.720 -0.672 0.157 RESID 14 (L): 0.416 0.070 -0.378 0.297 -0.609 0.558 RESID 15 (E): 1.373 -0.299 -0.429 -0.235 -0.757 0.853 RESID 16 (E): -2.633 0.020 -0.014 0.319 0.057 -0.509 RESID 17 (K): -0.100 -0.031 1.113 0.237 0.055 0.253 RESID 18 (V): -0.436 -0.116 0.314 0.518 -0.057 1.007 RESID 19 (K): -0.346 0.108 0.199 0.310 0.385 -0.339 RESID 20 (A): 0.257 0.003 0.113 -0.014 -0.010 -0.134 RESID 21 (L): -0.602 0.166 -0.069 -0.785 0.375 -0.400 RESID 22 (G): 2.921 ----- 1.075 0.691 ----- 0.209 RESID 23 (G): 0.813 ----- 1.149 -0.543 ----- 0.239 RESID 24 (G): -2.597 ----- 1.147 -0.952 ----- 0.267 RESID 25 (G): -3.655 ----- 1.626 1.930 ----- -0.236 RESID 26 (R): -1.388 0.129 -0.008 -0.868 0.202 0.159 RESID 27 (I): -0.718 -0.018 -0.018 -0.892 -0.793 -0.222 RESID 28 (E): 0.204 0.083 1.034 -0.348 0.273 0.234 RESID 29 (E): -1.535 -0.061 0.024 0.208 0.006 0.451 RESID 30 (L): 2.298 -0.116 0.124 1.154 -0.242 0.163 RESID 31 (K): -0.042 -0.517 0.700 0.904 -0.274 0.815 RESID 32 (K): 0.109 ----- 0.362 -0.388 -0.251 0.146 RESID 33 (K): 1.100 -0.057 0.081 -0.189 -0.542 0.147 RESID 34 (C): 0.654 -0.146 -1.185 -2.107 9.915 0.721 RESID 35 (E): 0.822 -0.074 0.997 0.828 1.063 0.597 RESID 36 (E): 0.584 0.015 0.577 0.010 0.248 0.380 RESID 37 (L): 1.528 -0.124 0.259 0.062 -0.369 0.605 RESID 38 (K): 2.051 -0.095 0.184 1.247 0.804 1.140 RESID 39 (K): 0.994 -0.035 0.123 -0.080 -0.102 -0.078 RESID 40 (K): -1.478 -0.057 1.318 0.644 0.164 0.687 RESID 41 (I): 0.068 -0.043 -0.356 -0.044 0.081 0.832 RESID 42 (E): 1.963 -0.159 1.001 0.119 0.029 0.124 RESID 43 (E): 0.961 0.005 0.576 0.566 -0.318 0.022 RESID 44 (L): 0.317 -0.001 1.446 1.338 -0.154 -0.049 RESID 45 (G): 0.270 ----- 0.796 1.086 ----- -0.435 RESID 46 (G): 0.070 ----- 0.773 0.438 ----- 0.526 RESID 47 (G): -2.196 ----- 0.925 -0.497 ----- 0.022 RESID 48 (G): 0.022 ----- -1.508 0.068 ----- -0.486 RESID 49 (E): -1.026 0.230 -1.481 -2.012 -0.091 -0.290 RESID 50 (V): 2.022 0.079 -0.878 0.171 1.209 0.143 RESID 51 (K): 1.859 0.103 0.048 0.712 0.074 0.300 RESID 52 (K): -3.401 0.104 0.305 -0.739 -0.184 -0.167 RESID 53 (V): 1.061 0.098 0.214 -0.135 -0.062 0.077 RESID 54 (E): 0.595 -0.170 0.872 -0.499 -0.187 0.894 RESID 55 (E): -0.155 -0.018 0.231 0.281 -0.226 -0.031 RESID 56 (E): 1.426 -0.049 0.485 0.301 0.442 0.328 RESID 57 (V): 2.789 -0.338 -0.632 1.767 0.366 1.088 RESID 58 (K): 0.011 0.086 0.356 0.094 0.155 0.325 RESID 59 (K): -1.952 -0.090 0.946 0.483 0.078 0.349 RESID 60 (L): 1.414 0.094 0.193 0.614 -1.033 0.257 RESID 61 (E): -1.246 -0.136 0.527 0.113 0.194 0.855 RESID 62 (E): -1.068 -0.058 -0.036 0.113 -0.228 0.407 RESID 63 (E): -0.189 -0.078 0.376 0.086 0.244 0.510 RESID 64 (I): -0.488 -0.062 0.484 0.272 0.429 0.625 RESID 65 (K): 0.549 0.008 -0.612 -0.161 0.194 0.132 RESID 66 (K): -1.482 0.194 -1.817 -1.730 0.203 -0.397 DATA CS_STAT_INFO N RMS: 1.499 ppm Count: 63 Average Difference: -0.180 +/- 1.500 ppm DATA CS_STAT_INFO HA RMS: 0.163 ppm Count: 71 Average Difference: 0.002 +/- 0.165 ppm DATA CS_STAT_INFO C RMS: 0.840 ppm Count: 64 Average Difference: -0.333 +/- 0.777 ppm DATA CS_STAT_INFO CA RMS: 0.780 ppm Count: 64 Average Difference: -0.143 +/- 0.773 ppm DATA CS_STAT_INFO CB RMS: 1.386 ppm Count: 56 Average Difference: -0.151 +/- 1.390 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 64 Average Difference: -0.228 +/- 0.446 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.246 4.246 4.384 -0.138 RESID 3 (R): C 178.379 178.379 176.507 1.872 RESID 3 (R): CA 58.367 58.367 56.726 1.641 RESID 3 (R): CB 30.691 30.691 30.715 -0.024 RESID 3 (R): H 7.905 7.905 8.538 -0.633 RESID 4 (V): N 118.966 118.966 121.222 -2.256 RESID 4 (V): HA 3.803 3.803 3.915 -0.112 RESID 4 (V): C 176.968 176.968 177.321 -0.353 RESID 4 (V): CA 65.441 65.441 65.278 0.163 RESID 4 (V): CB 31.710 31.710 31.740 -0.030 RESID 4 (V): H 8.070 8.070 8.357 -0.287 RESID 5 (K): N 122.058 122.058 121.022 1.036 RESID 5 (K): HA 4.154 4.154 4.334 -0.180 RESID 5 (K): C 178.553 178.553 178.916 -0.363 RESID 5 (K): CA 58.712 58.712 59.212 -0.500 RESID 5 (K): CB 31.788 31.788 31.861 -0.073 RESID 5 (K): H 7.798 7.798 8.447 -0.649 RESID 6 (A): N 119.955 119.955 119.661 0.294 RESID 6 (A): HA 4.198 4.198 4.292 -0.094 RESID 6 (A): C 180.974 180.974 179.335 1.639 RESID 6 (A): CA 54.850 54.850 54.274 0.576 RESID 6 (A): CB 17.995 17.995 18.130 -0.135 RESID 6 (A): H 7.928 7.928 8.305 -0.377 RESID 7 (L): N 119.211 119.211 119.303 -0.092 RESID 7 (L): HA 4.124 4.124 3.999 0.125 RESID 7 (L): C 178.353 178.353 178.744 -0.391 RESID 7 (L): CA 57.658 57.658 57.359 0.299 RESID 7 (L): CB 41.971 41.971 42.148 -0.177 RESID 7 (L): H 7.594 7.594 7.693 -0.099 RESID 8 (E): N 120.258 120.258 118.291 1.967 RESID 8 (E): HA 3.846 3.846 4.034 -0.188 RESID 8 (E): C 179.546 179.546 178.773 0.773 RESID 8 (E): CA 60.006 60.006 59.569 0.437 RESID 8 (E): CB 29.683 29.683 29.595 0.088 RESID 8 (E): H 8.382 8.382 7.788 0.594 RESID 9 (E): N 118.584 118.584 118.910 -0.326 RESID 9 (E): HA 4.039 4.039 4.112 -0.073 RESID 9 (E): C 179.635 179.635 178.722 0.913 RESID 9 (E): CA 59.235 59.235 58.802 0.433 RESID 9 (E): CB 29.358 29.358 29.110 0.248 RESID 9 (E): H 7.908 7.908 7.789 0.119 RESID 10 (K): N 120.956 120.956 119.815 1.141 RESID 10 (K): HA 4.190 4.190 4.126 0.064 RESID 10 (K): C 179.395 179.395 178.590 0.805 RESID 10 (K): CA 59.231 59.231 58.712 0.519 RESID 10 (K): CB 32.211 32.211 32.647 -0.436 RESID 10 (K): H 8.009 8.009 7.485 0.524 RESID 11 (V): N 119.577 119.577 118.083 1.494 RESID 11 (V): HA 3.844 3.844 3.716 0.128 RESID 11 (V): C 177.078 177.078 177.609 -0.531 RESID 11 (V): CA 66.407 66.407 66.131 0.276 RESID 11 (V): CB 31.252 31.252 31.404 -0.152 RESID 11 (V): H 8.488 8.488 7.477 1.011 RESID 12 (K): N 122.864 122.864 119.951 2.913 RESID 12 (K): HA 4.189 4.189 4.007 0.182 RESID 12 (K): C 178.755 178.755 177.925 0.830 RESID 12 (K): CA 59.375 59.375 59.242 0.133 RESID 12 (K): CB 31.991 31.991 32.102 -0.111 RESID 12 (K): H 7.944 7.944 7.607 0.337 RESID 13 (A): N 121.202 121.202 120.303 0.899 RESID 13 (A): HA 4.209 4.209 4.301 -0.092 RESID 13 (A): C 181.060 181.060 179.514 1.546 RESID 13 (A): CA 54.710 54.710 54.200 0.510 RESID 13 (A): CB 17.861 17.861 18.339 -0.478 RESID 13 (A): H 7.563 7.563 7.433 0.130 RESID 14 (L): N 120.014 120.014 119.646 0.368 RESID 14 (L): HA 4.072 4.072 4.023 0.049 RESID 14 (L): C 177.862 177.862 178.149 -0.287 RESID 14 (L): CA 57.864 57.864 57.179 0.685 RESID 14 (L): CB 41.539 41.539 41.969 -0.430 RESID 14 (L): H 8.087 8.087 7.502 0.585 RESID 15 (E): N 121.644 121.644 120.340 1.304 RESID 15 (E): HA 3.692 3.692 4.023 -0.331 RESID 15 (E): C 177.819 177.819 178.334 -0.515 RESID 15 (E): CA 59.239 59.239 59.215 0.024 RESID 15 (E): CB 28.865 28.865 29.614 -0.749 RESID 15 (E): H 8.542 8.542 7.662 0.880 RESID 16 (E): N 116.016 116.016 118.525 -2.509 RESID 16 (E): HA 3.955 3.955 3.973 -0.018 RESID 16 (E): C 179.159 179.159 179.075 0.084 RESID 16 (E): CA 59.324 59.324 59.261 0.063 RESID 16 (E): CB 29.060 29.060 29.250 -0.190 RESID 16 (E): H 7.492 7.492 7.920 -0.428 RESID 17 (K): N 118.546 118.546 119.218 -0.672 RESID 17 (K): HA 4.117 4.117 4.109 0.008 RESID 17 (K): C 178.976 178.976 177.975 1.001 RESID 17 (K): CA 58.837 58.837 59.135 -0.298 RESID 17 (K): CB 32.538 32.538 32.298 0.240 RESID 17 (K): H 7.720 7.720 7.387 0.333 RESID 18 (V): N 118.376 118.376 118.167 0.209 RESID 18 (V): HA 3.711 3.711 3.855 -0.144 RESID 18 (V): C 178.765 178.765 178.689 0.076 RESID 18 (V): CA 66.237 66.237 65.522 0.715 RESID 18 (V): CB 31.682 31.682 31.209 0.473 RESID 18 (V): H 8.754 8.754 7.770 0.984 RESID 19 (K): N 118.817 118.817 120.137 -1.320 RESID 19 (K): HA 4.078 4.078 3.992 0.086 RESID 19 (K): C 178.049 178.049 177.990 0.059 RESID 19 (K): CA 59.731 59.731 59.235 0.496 RESID 19 (K): CB 32.523 32.523 31.921 0.602 RESID 19 (K): H 8.299 8.299 8.610 -0.311 RESID 20 (A): N 119.656 119.656 119.149 0.507 RESID 20 (A): HA 4.347 4.347 4.344 0.003 RESID 20 (A): C 178.532 178.532 177.820 0.712 RESID 20 (A): CA 52.853 52.853 51.963 0.890 RESID 20 (A): CB 18.832 18.832 19.494 -0.662 RESID 20 (A): H 7.425 7.425 7.729 -0.304 RESID 21 (L): N 118.594 118.594 119.657 -1.063 RESID 21 (L): HA 4.297 4.297 4.244 0.053 RESID 21 (L): C 177.784 177.784 176.872 0.912 RESID 21 (L): CA 55.750 55.750 54.973 0.777 RESID 21 (L): CB 42.898 42.898 42.957 -0.059 RESID 21 (L): H 7.508 7.508 7.590 -0.082 RESID 22 (G): N 106.650 106.650 109.991 -3.341 RESID 22 (G): C 173.605 173.605 173.039 0.566 RESID 22 (G): CA 45.330 45.330 45.468 -0.138 RESID 22 (G): H 7.814 7.814 8.473 -0.659 RESID 23 (G): N 108.011 108.011 109.765 -1.754 RESID 23 (G): C 174.061 174.061 172.881 1.180 RESID 23 (G): CA 44.772 44.772 45.113 -0.341 RESID 23 (G): H 8.139 8.139 8.099 0.040 RESID 24 (G): N 107.826 107.826 106.553 1.273 RESID 24 (G): C 175.046 175.046 173.857 1.189 RESID 24 (G): CA 44.422 44.422 44.752 -0.330 RESID 24 (G): H 8.497 8.497 8.137 0.360 RESID 25 (G): N 108.830 108.830 109.540 -0.710 RESID 25 (G): C 176.272 176.272 175.998 0.274 RESID 25 (G): CA 47.101 47.101 46.062 1.039 RESID 25 (G): H 8.616 8.616 8.193 0.423 RESID 26 (R): N 123.109 123.109 125.614 -2.505 RESID 26 (R): HA 4.283 4.283 4.145 0.138 RESID 26 (R): C 177.848 177.848 177.873 -0.025 RESID 26 (R): CA 57.663 57.663 58.324 -0.661 RESID 26 (R): CB 29.811 29.811 29.433 0.378 RESID 26 (R): H 8.770 8.770 8.457 0.313 RESID 27 (I): N 118.104 118.104 119.181 -1.077 RESID 27 (I): HA 3.787 3.787 3.798 -0.011 RESID 27 (I): C 177.473 177.473 177.884 -0.411 RESID 27 (I): CA 63.036 63.036 64.216 -1.180 RESID 27 (I): CB 36.664 36.664 37.497 -0.833 RESID 27 (I): H 7.708 7.708 7.446 0.262 RESID 28 (E): N 119.934 119.934 119.471 0.463 RESID 28 (E): HA 3.954 3.954 4.025 -0.071 RESID 28 (E): C 179.514 179.514 178.584 0.930 RESID 28 (E): CA 59.450 59.450 59.533 -0.083 RESID 28 (E): CB 29.600 29.600 29.082 0.518 RESID 28 (E): H 7.872 7.872 7.874 -0.002 RESID 29 (E): N 118.134 118.134 120.109 -1.975 RESID 29 (E): HA 4.028 4.028 4.160 -0.132 RESID 29 (E): C 179.182 179.182 179.094 0.088 RESID 29 (E): CA 59.173 59.173 59.038 0.135 RESID 29 (E): CB 29.503 29.503 29.558 -0.055 RESID 29 (E): H 8.166 8.166 7.631 0.535 RESID 30 (L): N 120.242 120.242 118.692 1.550 RESID 30 (L): HA 4.028 4.028 4.170 -0.142 RESID 30 (L): C 178.796 178.796 178.807 -0.011 RESID 30 (L): CA 57.654 57.654 56.566 1.088 RESID 30 (L): CB 41.629 41.629 41.867 -0.238 RESID 30 (L): H 7.695 7.695 7.593 0.102 RESID 31 (K): N 120.506 120.506 120.725 -0.219 RESID 31 (K): HA 3.532 3.532 4.017 -0.485 RESID 31 (K): C 178.919 178.919 178.157 0.762 RESID 31 (K): CA 60.240 60.240 59.536 0.704 RESID 31 (K): CB 32.015 32.015 32.276 -0.261 RESID 31 (K): H 8.561 8.561 7.519 1.042 RESID 32 (K): N 118.566 118.566 118.912 -0.346 RESID 32 (K): C 179.392 179.392 178.718 0.674 RESID 32 (K): CA 59.356 59.356 59.920 -0.564 RESID 32 (K): CB 32.117 32.117 32.386 -0.269 RESID 32 (K): H 7.699 7.699 7.569 0.130 RESID 33 (K): N 118.964 118.964 117.862 1.102 RESID 33 (K): HA 4.117 4.117 4.059 0.058 RESID 33 (K): C 178.355 178.355 178.200 0.155 RESID 33 (K): CA 58.633 58.633 59.049 -0.416 RESID 33 (K): CB 31.904 31.904 32.299 -0.395 RESID 33 (K): H 7.752 7.752 7.636 0.116 RESID 34 (C): N 119.956 119.956 118.851 1.105 RESID 34 (C): HA 3.967 3.967 4.103 -0.136 RESID 34 (C): C 175.521 175.521 176.846 -1.325 RESID 34 (C): CA 60.987 60.987 62.910 -1.923 RESID 34 (C): CB 36.600 36.600 26.591 10.009 RESID 34 (C): H 8.393 8.393 7.524 0.869 RESID 35 (E): N 120.327 120.327 120.039 0.288 RESID 35 (E): HA 3.891 3.891 3.915 -0.024 RESID 35 (E): C 179.684 179.684 178.761 0.923 RESID 35 (E): CA 60.059 60.059 59.195 0.864 RESID 35 (E): CB 29.718 29.718 28.644 1.074 RESID 35 (E): H 8.558 8.558 7.794 0.764 RESID 36 (E): N 120.190 120.190 119.882 0.308 RESID 36 (E): HA 4.051 4.051 3.984 0.067 RESID 36 (E): C 179.408 179.408 179.003 0.405 RESID 36 (E): CA 59.148 59.148 58.872 0.276 RESID 36 (E): CB 29.766 29.766 29.753 0.013 RESID 36 (E): H 8.038 8.038 7.597 0.441 RESID 37 (L): N 121.102 121.102 119.634 1.468 RESID 37 (L): HA 4.079 4.079 4.194 -0.115 RESID 37 (L): C 178.279 178.279 178.420 -0.141 RESID 37 (L): CA 57.803 57.803 57.259 0.544 RESID 37 (L): CB 41.502 41.502 41.717 -0.215 RESID 37 (L): H 8.065 8.065 7.468 0.597 RESID 38 (K): N 119.980 119.980 119.035 0.945 RESID 38 (K): HA 3.851 3.851 3.893 -0.042 RESID 38 (K): C 178.919 178.919 179.124 -0.205 RESID 38 (K): CA 60.794 60.794 60.258 0.536 RESID 38 (K): CB 32.863 32.863 32.349 0.514 RESID 38 (K): H 8.741 8.741 8.048 0.693 RESID 39 (K): N 118.307 118.307 117.790 0.517 RESID 39 (K): HA 4.125 4.125 4.168 -0.043 RESID 39 (K): C 178.622 178.622 178.653 -0.031 RESID 39 (K): CA 58.993 58.993 58.975 0.018 RESID 39 (K): CB 32.097 32.097 31.787 0.310 RESID 39 (K): H 7.584 7.584 7.718 -0.134 RESID 40 (K): N 118.826 118.826 119.984 -1.158 RESID 40 (K): HA 4.069 4.069 4.311 -0.242 RESID 40 (K): C 179.802 179.802 178.797 1.005 RESID 40 (K): CA 59.322 59.322 58.570 0.752 RESID 40 (K): CB 32.505 32.505 32.222 0.283 RESID 40 (K): H 7.945 7.945 7.347 0.598 RESID 41 (I): N 118.958 118.958 117.984 0.974 RESID 41 (I): HA 3.659 3.659 3.715 -0.056 RESID 41 (I): C 178.146 178.146 176.569 1.577 RESID 41 (I): CA 65.037 65.037 64.420 0.617 RESID 41 (I): CB 37.950 37.950 38.066 -0.116 RESID 41 (I): H 8.369 8.369 8.060 0.309 RESID 42 (E): N 120.331 120.331 116.520 3.811 RESID 42 (E): HA 4.094 4.094 4.009 0.085 RESID 42 (E): C 178.697 178.697 177.716 0.981 RESID 42 (E): CA 58.927 58.927 58.329 0.598 RESID 42 (E): CB 29.399 29.399 29.780 -0.381 RESID 42 (E): H 7.805 7.805 7.689 0.116 RESID 43 (E): N 117.120 117.120 117.971 -0.851 RESID 43 (E): HA 4.291 4.291 4.180 0.111 RESID 43 (E): C 177.551 177.551 177.477 0.074 RESID 43 (E): CA 56.800 56.800 56.819 -0.019 RESID 43 (E): CB 29.931 29.931 29.584 0.347 RESID 43 (E): H 7.701 7.701 7.617 0.084 RESID 44 (L): N 120.940 120.940 121.015 -0.075 RESID 44 (L): HA 4.251 4.251 4.056 0.195 RESID 44 (L): C 178.596 178.596 176.838 1.758 RESID 44 (L): CA 56.448 56.448 55.422 1.026 RESID 44 (L): CB 42.519 42.519 42.498 0.021 RESID 44 (L): H 7.581 7.581 7.357 0.224 RESID 45 (G): N 108.689 108.689 108.398 0.291 RESID 45 (G): C 174.853 174.853 173.624 1.229 RESID 45 (G): CA 46.233 46.233 45.209 1.024 RESID 45 (G): H 8.232 8.232 8.240 -0.008 RESID 46 (G): N 108.029 108.029 108.253 -0.224 RESID 46 (G): C 174.351 174.351 174.172 0.179 RESID 46 (G): CA 45.105 45.105 45.593 -0.488 RESID 46 (G): H 8.176 8.176 8.032 0.144 RESID 47 (G): N 108.183 108.183 107.931 0.252 RESID 47 (G): C 174.671 174.671 175.627 -0.956 RESID 47 (G): CA 45.254 45.254 45.707 -0.453 RESID 47 (G): H 8.290 8.290 8.880 -0.590 RESID 48 (G): N 108.616 108.616 109.041 -0.425 RESID 48 (G): C 174.321 174.321 175.359 -1.038 RESID 48 (G): CA 45.192 45.192 44.744 0.448 RESID 48 (G): H 8.027 8.027 7.994 0.033 RESID 49 (E): N 121.057 121.057 121.686 -0.629 RESID 49 (E): HA 4.425 4.425 4.235 0.190 RESID 49 (E): C 177.072 177.072 178.028 -0.956 RESID 49 (E): CA 56.330 56.330 57.721 -1.391 RESID 49 (E): CB 29.602 29.602 29.557 0.045 RESID 49 (E): H 8.486 8.486 8.835 -0.349 RESID 50 (V): N 122.122 122.122 120.525 1.597 RESID 50 (V): HA 3.792 3.792 3.644 0.148 RESID 50 (V): C 176.774 176.774 177.527 -0.753 RESID 50 (V): CA 64.864 64.864 65.277 -0.413 RESID 50 (V): CB 32.179 32.179 31.201 0.978 RESID 50 (V): H 8.095 8.095 7.950 0.145 RESID 51 (K): N 120.602 120.602 118.599 2.003 RESID 51 (K): HA 4.195 4.195 4.107 0.088 RESID 51 (K): C 178.530 178.530 178.556 -0.026 RESID 51 (K): CA 59.348 59.348 58.627 0.721 RESID 51 (K): CB 32.265 32.265 32.292 -0.027 RESID 51 (K): H 8.268 8.268 7.644 0.624 RESID 52 (K): N 117.547 117.547 120.498 -2.951 RESID 52 (K): HA 4.162 4.162 4.073 0.089 RESID 52 (K): C 179.132 179.132 178.665 0.467 RESID 52 (K): CA 58.811 58.811 59.448 -0.637 RESID 52 (K): CB 32.054 32.054 32.425 -0.371 RESID 52 (K): H 7.595 7.595 7.998 -0.403 RESID 53 (V): N 119.190 119.190 118.305 0.885 RESID 53 (V): HA 3.767 3.767 3.740 0.027 RESID 53 (V): C 177.933 177.933 178.183 -0.250 RESID 53 (V): CA 66.065 66.065 65.544 0.521 RESID 53 (V): CB 31.248 31.248 30.754 0.494 RESID 53 (V): H 7.597 7.597 7.579 0.018 RESID 54 (E): N 120.226 120.226 119.464 0.762 RESID 54 (E): HA 3.833 3.833 4.001 -0.168 RESID 54 (E): C 179.352 179.352 178.590 0.762 RESID 54 (E): CA 59.153 59.153 59.523 -0.370 RESID 54 (E): CB 29.224 29.224 29.387 -0.162 RESID 54 (E): H 8.609 8.609 7.747 0.862 RESID 55 (E): N 119.148 119.148 119.149 -0.001 RESID 55 (E): HA 4.084 4.084 4.104 -0.020 RESID 55 (E): C 179.084 179.084 178.862 0.222 RESID 55 (E): CA 59.295 59.295 59.051 0.244 RESID 55 (E): CB 29.361 29.361 29.651 -0.289 RESID 55 (E): H 7.713 7.713 7.811 -0.098 RESID 56 (E): N 120.301 120.301 118.983 1.318 RESID 56 (E): HA 4.079 4.079 4.140 -0.061 RESID 56 (E): C 179.773 179.773 179.398 0.375 RESID 56 (E): CA 59.528 59.528 59.024 0.504 RESID 56 (E): CB 30.162 30.162 29.798 0.364 RESID 56 (E): H 7.899 7.899 7.580 0.319 RESID 57 (V): N 121.536 121.536 119.622 1.914 RESID 57 (V): HA 3.540 3.540 3.795 -0.255 RESID 57 (V): C 176.984 176.984 177.531 -0.547 RESID 57 (V): CA 66.734 66.734 65.582 1.152 RESID 57 (V): CB 31.425 31.425 31.590 -0.165 RESID 57 (V): H 8.652 8.652 7.524 1.128 RESID 58 (K): N 120.219 120.219 119.821 0.398 RESID 58 (K): HA 4.199 4.199 4.116 0.083 RESID 58 (K): C 178.972 178.972 178.500 0.472 RESID 58 (K): CA 59.357 59.357 59.531 -0.174 RESID 58 (K): CB 32.186 32.186 32.315 -0.129 RESID 58 (K): H 7.791 7.791 7.510 0.281 RESID 59 (K): N 118.252 118.252 119.863 -1.611 RESID 59 (K): HA 4.069 4.069 4.143 -0.074 RESID 59 (K): C 179.180 179.180 178.342 0.838 RESID 59 (K): CA 59.285 59.285 59.198 0.087 RESID 59 (K): CB 32.345 32.345 32.415 -0.070 RESID 59 (K): H 7.849 7.849 7.534 0.315 RESID 60 (L): N 121.243 121.243 119.712 1.531 RESID 60 (L): HA 4.242 4.242 4.140 0.102 RESID 60 (L): C 178.413 178.413 178.174 0.239 RESID 60 (L): CA 57.798 57.798 57.286 0.512 RESID 60 (L): CB 41.150 41.150 42.255 -1.105 RESID 60 (L): H 7.825 7.825 7.552 0.273 RESID 61 (E): N 118.844 118.844 119.869 -1.025 RESID 61 (E): HA 3.800 3.800 3.945 -0.145 RESID 61 (E): C 179.078 179.078 178.551 0.527 RESID 61 (E): CA 60.104 60.104 59.837 0.267 RESID 61 (E): CB 29.864 29.864 29.663 0.201 RESID 61 (E): H 8.582 8.582 7.731 0.851 RESID 62 (E): N 117.659 117.659 118.598 -0.939 RESID 62 (E): HA 3.990 3.990 4.076 -0.086 RESID 62 (E): C 178.847 178.847 178.881 -0.034 RESID 62 (E): CA 59.067 59.067 58.835 0.232 RESID 62 (E): CB 29.440 29.440 29.713 -0.273 RESID 62 (E): H 8.032 8.032 7.607 0.425 RESID 63 (E): N 119.290 119.290 119.603 -0.313 RESID 63 (E): HA 4.012 4.012 4.092 -0.080 RESID 63 (E): C 179.784 179.784 179.366 0.418 RESID 63 (E): CA 59.300 59.300 59.172 0.127 RESID 63 (E): CB 29.728 29.728 29.494 0.234 RESID 63 (E): H 7.958 7.958 7.442 0.516 RESID 64 (I): N 118.453 118.453 119.133 -0.680 RESID 64 (I): HA 3.711 3.711 3.725 -0.014 RESID 64 (I): C 177.655 177.655 177.688 -0.033 RESID 64 (I): CA 64.256 64.256 64.141 0.115 RESID 64 (I): CB 38.002 38.002 37.552 0.450 RESID 64 (I): H 8.160 8.160 7.557 0.603 RESID 65 (K): N 118.871 118.871 117.538 1.333 RESID 65 (K): HA 4.111 4.111 4.064 0.047 RESID 65 (K): C 177.076 177.076 178.111 -1.035 RESID 65 (K): CA 58.421 58.421 58.428 -0.007 RESID 65 (K): CB 32.639 32.639 32.086 0.553 RESID 65 (K): H 7.664 7.664 7.554 0.110 RESID 66 (K): N 116.944 116.944 117.953 -1.009 RESID 66 (K): HA 4.320 4.320 4.127 0.193 RESID 66 (K): C 175.897 175.897 177.120 -1.223 RESID 66 (K): CA 56.352 56.352 57.880 -1.528 RESID 66 (K): CB 33.024 33.024 33.170 -0.146 RESID 66 (K): H 7.246 7.246 7.906 -0.660 N HA C CA CB H RESID 4 (V): -2.256 -0.112 -0.353 0.163 -0.030 -0.287 RESID 5 (K): 1.036 -0.180 -0.363 -0.500 -0.073 -0.649 RESID 6 (A): 0.294 -0.094 1.639 0.576 -0.135 -0.377 RESID 7 (L): -0.092 0.125 -0.391 0.299 -0.177 -0.099 RESID 8 (E): 1.967 -0.188 0.773 0.437 0.088 0.594 RESID 9 (E): -0.326 -0.073 0.913 0.433 0.248 0.119 RESID 10 (K): 1.141 0.064 0.805 0.519 -0.436 0.524 RESID 11 (V): 1.494 0.128 -0.531 0.276 -0.152 1.011 RESID 12 (K): 2.913 0.182 0.830 0.133 -0.111 0.337 RESID 13 (A): 0.899 -0.092 1.546 0.510 -0.478 0.130 RESID 14 (L): 0.368 0.049 -0.287 0.685 -0.430 0.585 RESID 15 (E): 1.304 -0.331 -0.515 0.024 -0.749 0.880 RESID 16 (E): -2.509 -0.018 0.084 0.063 -0.190 -0.428 RESID 17 (K): -0.672 0.008 1.001 -0.298 0.240 0.333 RESID 18 (V): 0.209 -0.144 0.076 0.715 0.473 0.984 RESID 19 (K): -1.320 0.086 0.059 0.496 0.602 -0.311 RESID 20 (A): 0.507 0.003 0.712 0.890 -0.662 -0.304 RESID 21 (L): -1.063 0.053 0.912 0.777 -0.059 -0.082 RESID 22 (G): -3.341 ----- 0.566 -0.138 ----- -0.659 RESID 23 (G): -1.754 ----- 1.180 -0.341 ----- 0.040 RESID 24 (G): 1.273 ----- 1.189 -0.330 ----- 0.360 RESID 25 (G): -0.710 ----- 0.274 1.039 ----- 0.423 RESID 26 (R): -2.505 0.138 -0.025 -0.661 0.378 0.313 RESID 27 (I): -1.077 -0.011 -0.411 -1.180 -0.833 0.262 RESID 28 (E): 0.463 -0.071 0.930 -0.083 0.518 -0.002 RESID 29 (E): -1.975 -0.132 0.088 0.135 -0.055 0.535 RESID 30 (L): 1.550 -0.142 -0.011 1.088 -0.238 0.102 RESID 31 (K): -0.219 -0.485 0.762 0.704 -0.261 1.042 RESID 32 (K): -0.346 ----- 0.674 -0.564 -0.269 0.130 RESID 33 (K): 1.102 0.058 0.155 -0.416 -0.395 0.116 RESID 34 (C): 1.105 -0.136 -1.325 -1.923 10.009 0.869 RESID 35 (E): 0.288 -0.024 0.923 0.864 1.074 0.764 RESID 36 (E): 0.308 0.067 0.405 0.276 0.013 0.441 RESID 37 (L): 1.468 -0.115 -0.141 0.544 -0.215 0.597 RESID 38 (K): 0.945 -0.042 -0.205 0.536 0.514 0.693 RESID 39 (K): 0.517 -0.043 -0.031 0.018 0.310 -0.134 RESID 40 (K): -1.158 -0.242 1.005 0.752 0.283 0.598 RESID 41 (I): 0.974 -0.056 1.577 0.617 -0.116 0.309 RESID 42 (E): 3.811 0.085 0.981 0.598 -0.381 0.116 RESID 43 (E): -0.851 0.111 0.074 -0.019 0.347 0.084 RESID 44 (L): -0.075 0.195 1.758 1.026 0.021 0.224 RESID 45 (G): 0.291 ----- 1.229 1.024 ----- -0.008 RESID 46 (G): -0.224 ----- 0.179 -0.488 ----- 0.144 RESID 47 (G): 0.252 ----- -0.956 -0.453 ----- -0.590 RESID 48 (G): -0.425 ----- -1.038 0.448 ----- 0.033 RESID 49 (E): -0.629 0.190 -0.956 -1.391 0.045 -0.349 RESID 50 (V): 1.597 0.148 -0.753 -0.413 0.978 0.145 RESID 51 (K): 2.003 0.088 -0.026 0.721 -0.027 0.624 RESID 52 (K): -2.951 0.089 0.467 -0.637 -0.371 -0.403 RESID 53 (V): 0.885 0.027 -0.250 0.521 0.494 0.018 RESID 54 (E): 0.762 -0.168 0.762 -0.370 -0.162 0.862 RESID 55 (E): -0.001 -0.020 0.222 0.244 -0.289 -0.098 RESID 56 (E): 1.318 -0.061 0.375 0.504 0.364 0.319 RESID 57 (V): 1.914 -0.255 -0.547 1.152 -0.165 1.128 RESID 58 (K): 0.398 0.083 0.472 -0.174 -0.129 0.281 RESID 59 (K): -1.611 -0.074 0.838 0.087 -0.070 0.315 RESID 60 (L): 1.531 0.102 0.239 0.512 -1.105 0.273 RESID 61 (E): -1.025 -0.145 0.527 0.267 0.201 0.851 RESID 62 (E): -0.939 -0.086 -0.034 0.232 -0.273 0.425 RESID 63 (E): -0.313 -0.080 0.418 0.127 0.234 0.516 RESID 64 (I): -0.680 -0.014 -0.033 0.115 0.450 0.603 RESID 65 (K): 1.333 0.047 -1.035 -0.007 0.553 0.110 RESID 66 (K): -1.009 0.193 -1.223 -1.528 -0.146 -0.660 DATA CS_STAT_INFO N RMS: 1.391 ppm Count: 63 Average Difference: -0.098 +/- 1.399 ppm DATA CS_STAT_INFO HA RMS: 0.177 ppm Count: 71 Average Difference: 0.020 +/- 0.177 ppm DATA CS_STAT_INFO C RMS: 0.799 ppm Count: 64 Average Difference: -0.282 +/- 0.753 ppm DATA CS_STAT_INFO CA RMS: 0.679 ppm Count: 64 Average Difference: -0.170 +/- 0.662 ppm DATA CS_STAT_INFO CB RMS: 1.399 ppm Count: 56 Average Difference: -0.165 +/- 1.402 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 64 Average Difference: -0.220 +/- 0.454 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.246 4.246 4.331 -0.085 RESID 3 (R): C 178.379 178.379 178.245 0.134 RESID 3 (R): CA 58.367 58.367 57.892 0.475 RESID 3 (R): CB 30.691 30.691 30.573 0.118 RESID 3 (R): H 7.905 7.905 8.671 -0.766 RESID 4 (V): N 118.966 118.966 120.413 -1.447 RESID 4 (V): HA 3.803 3.803 3.736 0.067 RESID 4 (V): C 176.968 176.968 177.406 -0.438 RESID 4 (V): CA 65.441 65.441 65.475 -0.034 RESID 4 (V): CB 31.710 31.710 31.560 0.150 RESID 4 (V): H 8.070 8.070 8.274 -0.204 RESID 5 (K): N 122.058 122.058 119.269 2.789 RESID 5 (K): HA 4.154 4.154 3.969 0.185 RESID 5 (K): C 178.553 178.553 178.452 0.101 RESID 5 (K): CA 58.712 58.712 59.603 -0.891 RESID 5 (K): CB 31.788 31.788 32.127 -0.339 RESID 5 (K): H 7.798 7.798 8.422 -0.624 RESID 6 (A): N 119.955 119.955 120.556 -0.601 RESID 6 (A): HA 4.198 4.198 4.208 -0.010 RESID 6 (A): C 180.974 180.974 179.448 1.526 RESID 6 (A): CA 54.850 54.850 54.315 0.535 RESID 6 (A): CB 17.995 17.995 18.368 -0.373 RESID 6 (A): H 7.928 7.928 7.565 0.363 RESID 7 (L): N 119.211 119.211 119.672 -0.461 RESID 7 (L): HA 4.124 4.124 3.982 0.141 RESID 7 (L): C 178.353 178.353 178.506 -0.153 RESID 7 (L): CA 57.658 57.658 57.262 0.396 RESID 7 (L): CB 41.971 41.971 42.057 -0.086 RESID 7 (L): H 7.594 7.594 7.718 -0.124 RESID 8 (E): N 120.258 120.258 118.044 2.214 RESID 8 (E): HA 3.846 3.846 4.016 -0.170 RESID 8 (E): C 179.546 179.546 178.811 0.735 RESID 8 (E): CA 60.006 60.006 59.498 0.508 RESID 8 (E): CB 29.683 29.683 29.534 0.149 RESID 8 (E): H 8.382 8.382 7.807 0.575 RESID 9 (E): N 118.584 118.584 118.672 -0.088 RESID 9 (E): HA 4.039 4.039 4.141 -0.102 RESID 9 (E): C 179.635 179.635 178.632 1.003 RESID 9 (E): CA 59.235 59.235 58.600 0.635 RESID 9 (E): CB 29.358 29.358 29.267 0.091 RESID 9 (E): H 7.908 7.908 7.732 0.176 RESID 10 (K): N 120.956 120.956 120.362 0.594 RESID 10 (K): HA 4.190 4.190 4.135 0.055 RESID 10 (K): C 179.395 179.395 178.991 0.404 RESID 10 (K): CA 59.231 59.231 59.306 -0.075 RESID 10 (K): CB 32.211 32.211 32.701 -0.490 RESID 10 (K): H 8.009 8.009 7.381 0.628 RESID 11 (V): N 119.577 119.577 118.013 1.564 RESID 11 (V): HA 3.844 3.844 3.709 0.135 RESID 11 (V): C 177.078 177.078 177.567 -0.489 RESID 11 (V): CA 66.407 66.407 66.142 0.265 RESID 11 (V): CB 31.252 31.252 31.222 0.030 RESID 11 (V): H 8.488 8.488 7.468 1.020 RESID 12 (K): N 122.864 122.864 119.473 3.391 RESID 12 (K): HA 4.189 4.189 3.983 0.206 RESID 12 (K): C 178.755 178.755 178.317 0.438 RESID 12 (K): CA 59.375 59.375 59.457 -0.082 RESID 12 (K): CB 31.991 31.991 32.020 -0.029 RESID 12 (K): H 7.944 7.944 7.618 0.326 RESID 13 (A): N 121.202 121.202 120.497 0.705 RESID 13 (A): HA 4.209 4.209 4.245 -0.036 RESID 13 (A): C 181.060 181.060 179.650 1.410 RESID 13 (A): CA 54.710 54.710 54.200 0.510 RESID 13 (A): CB 17.861 17.861 18.346 -0.485 RESID 13 (A): H 7.563 7.563 7.470 0.093 RESID 14 (L): N 120.014 120.014 119.759 0.255 RESID 14 (L): HA 4.072 4.072 3.998 0.073 RESID 14 (L): C 177.862 177.862 178.150 -0.288 RESID 14 (L): CA 57.864 57.864 57.619 0.245 RESID 14 (L): CB 41.539 41.539 42.149 -0.610 RESID 14 (L): H 8.087 8.087 7.495 0.592 RESID 15 (E): N 121.644 121.644 119.867 1.777 RESID 15 (E): HA 3.692 3.692 4.006 -0.314 RESID 15 (E): C 177.819 177.819 178.279 -0.460 RESID 15 (E): CA 59.239 59.239 59.317 -0.078 RESID 15 (E): CB 28.865 28.865 29.557 -0.692 RESID 15 (E): H 8.542 8.542 7.681 0.861 RESID 16 (E): N 116.016 116.016 118.715 -2.699 RESID 16 (E): HA 3.955 3.955 4.003 -0.048 RESID 16 (E): C 179.159 179.159 179.162 -0.003 RESID 16 (E): CA 59.324 59.324 59.252 0.072 RESID 16 (E): CB 29.060 29.060 29.123 -0.064 RESID 16 (E): H 7.492 7.492 7.888 -0.396 RESID 17 (K): N 118.546 118.546 119.235 -0.689 RESID 17 (K): HA 4.117 4.117 4.136 -0.019 RESID 17 (K): C 178.976 178.976 179.022 -0.046 RESID 17 (K): CA 58.837 58.837 58.933 -0.096 RESID 17 (K): CB 32.538 32.538 32.603 -0.065 RESID 17 (K): H 7.720 7.720 7.413 0.307 RESID 18 (V): N 118.376 118.376 119.148 -0.772 RESID 18 (V): HA 3.711 3.711 3.621 0.090 RESID 18 (V): C 178.765 178.765 178.520 0.245 RESID 18 (V): CA 66.237 66.237 66.830 -0.593 RESID 18 (V): CB 31.682 31.682 31.796 -0.114 RESID 18 (V): H 8.754 8.754 7.461 1.293 RESID 19 (K): N 118.817 118.817 119.359 -0.542 RESID 19 (K): HA 4.078 4.078 3.950 0.128 RESID 19 (K): C 178.049 178.049 177.263 0.786 RESID 19 (K): CA 59.731 59.731 59.302 0.429 RESID 19 (K): CB 32.523 32.523 32.061 0.462 RESID 19 (K): H 8.299 8.299 8.597 -0.298 RESID 20 (A): N 119.656 119.656 118.879 0.777 RESID 20 (A): HA 4.347 4.347 4.369 -0.022 RESID 20 (A): C 178.532 178.532 178.444 0.088 RESID 20 (A): CA 52.853 52.853 52.748 0.105 RESID 20 (A): CB 18.832 18.832 19.053 -0.221 RESID 20 (A): H 7.425 7.425 7.468 -0.043 RESID 21 (L): N 118.594 118.594 119.970 -1.376 RESID 21 (L): HA 4.297 4.297 4.095 0.202 RESID 21 (L): C 177.784 177.784 177.746 0.038 RESID 21 (L): CA 55.750 55.750 56.150 -0.400 RESID 21 (L): CB 42.898 42.898 42.727 0.171 RESID 21 (L): H 7.508 7.508 7.839 -0.331 RESID 22 (G): N 106.650 106.650 105.383 1.267 RESID 22 (G): C 173.605 173.605 173.549 0.056 RESID 22 (G): CA 45.330 45.330 44.247 1.083 RESID 22 (G): H 7.814 7.814 7.920 -0.106 RESID 23 (G): N 108.011 108.011 107.883 0.128 RESID 23 (G): C 174.061 174.061 172.976 1.085 RESID 23 (G): CA 44.772 44.772 44.637 0.135 RESID 23 (G): H 8.139 8.139 8.245 -0.106 RESID 24 (G): N 107.826 107.826 106.550 1.276 RESID 24 (G): C 175.046 175.046 173.575 1.471 RESID 24 (G): CA 44.422 44.422 44.330 0.093 RESID 24 (G): H 8.497 8.497 8.016 0.481 RESID 25 (G): N 108.830 108.830 108.992 -0.162 RESID 25 (G): C 176.272 176.272 175.856 0.416 RESID 25 (G): CA 47.101 47.101 45.905 1.196 RESID 25 (G): H 8.616 8.616 8.065 0.551 RESID 26 (R): N 123.109 123.109 124.235 -1.126 RESID 26 (R): HA 4.283 4.283 4.143 0.140 RESID 26 (R): C 177.848 177.848 178.513 -0.665 RESID 26 (R): CA 57.663 57.663 58.276 -0.613 RESID 26 (R): CB 29.811 29.811 30.023 -0.212 RESID 26 (R): H 8.770 8.770 8.145 0.625 RESID 27 (I): N 118.104 118.104 119.214 -1.110 RESID 27 (I): HA 3.787 3.787 3.698 0.089 RESID 27 (I): C 177.473 177.473 177.959 -0.486 RESID 27 (I): CA 63.036 63.036 64.946 -1.910 RESID 27 (I): CB 36.664 36.664 37.614 -0.950 RESID 27 (I): H 7.708 7.708 8.439 -0.731 RESID 28 (E): N 119.934 119.934 119.430 0.504 RESID 28 (E): HA 3.954 3.954 3.868 0.086 RESID 28 (E): C 179.514 179.514 178.747 0.767 RESID 28 (E): CA 59.450 59.450 60.001 -0.551 RESID 28 (E): CB 29.600 29.600 29.268 0.332 RESID 28 (E): H 7.872 7.872 8.169 -0.297 RESID 29 (E): N 118.134 118.134 119.551 -1.417 RESID 29 (E): HA 4.028 4.028 4.083 -0.055 RESID 29 (E): C 179.182 179.182 179.050 0.132 RESID 29 (E): CA 59.173 59.173 58.958 0.215 RESID 29 (E): CB 29.503 29.503 29.398 0.105 RESID 29 (E): H 8.166 8.166 7.629 0.537 RESID 30 (L): N 120.242 120.242 117.372 2.870 RESID 30 (L): HA 4.028 4.028 4.147 -0.119 RESID 30 (L): C 178.796 178.796 178.713 0.083 RESID 30 (L): CA 57.654 57.654 57.200 0.454 RESID 30 (L): CB 41.629 41.629 41.879 -0.250 RESID 30 (L): H 7.695 7.695 7.473 0.222 RESID 31 (K): N 120.506 120.506 119.725 0.781 RESID 31 (K): HA 3.532 3.532 4.078 -0.546 RESID 31 (K): C 178.919 178.919 178.281 0.638 RESID 31 (K): CA 60.240 60.240 59.153 1.087 RESID 31 (K): CB 32.015 32.015 32.398 -0.383 RESID 31 (K): H 8.561 8.561 7.658 0.903 RESID 32 (K): N 118.566 118.566 119.186 -0.620 RESID 32 (K): C 179.392 179.392 179.036 0.356 RESID 32 (K): CA 59.356 59.356 59.432 -0.076 RESID 32 (K): CB 32.117 32.117 32.215 -0.098 RESID 32 (K): H 7.699 7.699 7.501 0.198 RESID 33 (K): N 118.964 118.964 118.190 0.774 RESID 33 (K): HA 4.117 4.117 4.082 0.035 RESID 33 (K): C 178.355 178.355 178.987 -0.632 RESID 33 (K): CA 58.633 58.633 59.276 -0.643 RESID 33 (K): CB 31.904 31.904 32.303 -0.399 RESID 33 (K): H 7.752 7.752 7.643 0.109 RESID 34 (C): N 119.956 119.956 118.357 1.599 RESID 34 (C): HA 3.967 3.967 4.088 -0.121 RESID 34 (C): C 175.521 175.521 176.883 -1.362 RESID 34 (C): CA 60.987 60.987 63.029 -2.042 RESID 34 (C): CB 36.600 36.600 26.553 10.047 RESID 34 (C): H 8.393 8.393 7.802 0.591 RESID 35 (E): N 120.327 120.327 119.765 0.562 RESID 35 (E): HA 3.891 3.891 3.918 -0.027 RESID 35 (E): C 179.684 179.684 178.654 1.030 RESID 35 (E): CA 60.059 60.059 59.359 0.700 RESID 35 (E): CB 29.718 29.718 28.799 0.919 RESID 35 (E): H 8.558 8.558 7.756 0.802 RESID 36 (E): N 120.190 120.190 119.933 0.257 RESID 36 (E): HA 4.051 4.051 3.996 0.055 RESID 36 (E): C 179.408 179.408 178.981 0.427 RESID 36 (E): CA 59.148 59.148 59.060 0.088 RESID 36 (E): CB 29.766 29.766 29.724 0.042 RESID 36 (E): H 8.038 8.038 7.610 0.428 RESID 37 (L): N 121.102 121.102 119.563 1.539 RESID 37 (L): HA 4.079 4.079 4.199 -0.120 RESID 37 (L): C 178.279 178.279 178.342 -0.063 RESID 37 (L): CA 57.803 57.803 57.428 0.375 RESID 37 (L): CB 41.502 41.502 41.722 -0.220 RESID 37 (L): H 8.065 8.065 7.477 0.588 RESID 38 (K): N 119.980 119.980 119.162 0.818 RESID 38 (K): HA 3.851 3.851 3.867 -0.016 RESID 38 (K): C 178.919 178.919 179.142 -0.223 RESID 38 (K): CA 60.794 60.794 60.153 0.641 RESID 38 (K): CB 32.863 32.863 32.194 0.669 RESID 38 (K): H 8.741 8.741 7.972 0.769 RESID 39 (K): N 118.307 118.307 117.428 0.879 RESID 39 (K): HA 4.125 4.125 3.990 0.135 RESID 39 (K): C 178.622 178.622 178.488 0.134 RESID 39 (K): CA 58.993 58.993 58.995 -0.002 RESID 39 (K): CB 32.097 32.097 31.826 0.272 RESID 39 (K): H 7.584 7.584 7.737 -0.153 RESID 40 (K): N 118.826 118.826 119.599 -0.773 RESID 40 (K): HA 4.069 4.069 4.179 -0.110 RESID 40 (K): C 179.802 179.802 178.772 1.030 RESID 40 (K): CA 59.322 59.322 58.251 1.071 RESID 40 (K): CB 32.505 32.505 32.092 0.413 RESID 40 (K): H 7.945 7.945 7.375 0.570 RESID 41 (I): N 118.958 118.958 119.210 -0.252 RESID 41 (I): HA 3.659 3.659 3.814 -0.155 RESID 41 (I): C 178.146 178.146 177.870 0.276 RESID 41 (I): CA 65.037 65.037 64.233 0.804 RESID 41 (I): CB 37.950 37.950 37.768 0.182 RESID 41 (I): H 8.369 8.369 8.109 0.260 RESID 42 (E): N 120.331 120.331 118.786 1.545 RESID 42 (E): HA 4.094 4.094 4.061 0.033 RESID 42 (E): C 178.697 178.697 177.750 0.947 RESID 42 (E): CA 58.927 58.927 59.104 -0.177 RESID 42 (E): CB 29.399 29.399 29.958 -0.559 RESID 42 (E): H 7.805 7.805 7.696 0.109 RESID 43 (E): N 117.120 117.120 116.522 0.598 RESID 43 (E): HA 4.291 4.291 4.179 0.112 RESID 43 (E): C 177.551 177.551 177.619 -0.068 RESID 43 (E): CA 56.800 56.800 57.044 -0.244 RESID 43 (E): CB 29.931 29.931 29.713 0.218 RESID 43 (E): H 7.701 7.701 7.567 0.134 RESID 44 (L): N 120.940 120.940 119.728 1.212 RESID 44 (L): HA 4.251 4.251 3.994 0.257 RESID 44 (L): C 178.596 178.596 177.795 0.801 RESID 44 (L): CA 56.448 56.448 55.554 0.894 RESID 44 (L): CB 42.519 42.519 42.394 0.126 RESID 44 (L): H 7.581 7.581 7.334 0.247 RESID 45 (G): N 108.689 108.689 106.870 1.819 RESID 45 (G): C 174.853 174.853 174.505 0.348 RESID 45 (G): CA 46.233 46.233 45.387 0.846 RESID 45 (G): H 8.232 8.232 8.496 -0.264 RESID 46 (G): N 108.029 108.029 108.381 -0.352 RESID 46 (G): C 174.351 174.351 173.870 0.481 RESID 46 (G): CA 45.105 45.105 44.712 0.393 RESID 46 (G): H 8.176 8.176 7.845 0.331 RESID 47 (G): N 108.183 108.183 106.839 1.344 RESID 47 (G): C 174.671 174.671 175.312 -0.641 RESID 47 (G): CA 45.254 45.254 44.743 0.511 RESID 47 (G): H 8.290 8.290 8.238 0.052 RESID 48 (G): N 108.616 108.616 109.721 -1.105 RESID 48 (G): C 174.321 174.321 175.182 -0.861 RESID 48 (G): CA 45.192 45.192 45.753 -0.561 RESID 48 (G): H 8.027 8.027 8.347 -0.320 RESID 49 (E): N 121.057 121.057 122.527 -1.470 RESID 49 (E): HA 4.425 4.425 4.480 -0.055 RESID 49 (E): C 177.072 177.072 178.628 -1.556 RESID 49 (E): CA 56.330 56.330 56.428 -0.098 RESID 49 (E): CB 29.602 29.602 30.321 -0.719 RESID 49 (E): H 8.486 8.486 8.072 0.414 RESID 50 (V): N 122.122 122.122 122.728 -0.606 RESID 50 (V): HA 3.792 3.792 3.709 0.083 RESID 50 (V): C 176.774 176.774 177.336 -0.562 RESID 50 (V): CA 64.864 64.864 65.415 -0.551 RESID 50 (V): CB 32.179 32.179 31.685 0.494 RESID 50 (V): H 8.095 8.095 8.047 0.048 RESID 51 (K): N 120.602 120.602 118.286 2.316 RESID 51 (K): HA 4.195 4.195 4.076 0.119 RESID 51 (K): C 178.530 178.530 178.452 0.078 RESID 51 (K): CA 59.348 59.348 59.106 0.242 RESID 51 (K): CB 32.265 32.265 32.106 0.159 RESID 51 (K): H 8.268 8.268 8.307 -0.039 RESID 52 (K): N 117.547 117.547 120.288 -2.741 RESID 52 (K): HA 4.162 4.162 4.080 0.082 RESID 52 (K): C 179.132 179.132 178.879 0.253 RESID 52 (K): CA 58.811 58.811 59.380 -0.569 RESID 52 (K): CB 32.054 32.054 32.425 -0.370 RESID 52 (K): H 7.595 7.595 7.812 -0.217 RESID 53 (V): N 119.190 119.190 118.323 0.867 RESID 53 (V): HA 3.767 3.767 3.986 -0.219 RESID 53 (V): C 177.933 177.933 178.367 -0.434 RESID 53 (V): CA 66.065 66.065 65.471 0.595 RESID 53 (V): CB 31.248 31.248 31.694 -0.446 RESID 53 (V): H 7.597 7.597 7.593 0.004 RESID 54 (E): N 120.226 120.226 119.393 0.833 RESID 54 (E): HA 3.833 3.833 4.017 -0.184 RESID 54 (E): C 179.352 179.352 178.405 0.947 RESID 54 (E): CA 59.153 59.153 59.254 -0.101 RESID 54 (E): CB 29.224 29.224 29.312 -0.088 RESID 54 (E): H 8.609 8.609 7.697 0.912 RESID 55 (E): N 119.148 119.148 119.153 -0.005 RESID 55 (E): HA 4.084 4.084 4.116 -0.032 RESID 55 (E): C 179.084 179.084 178.874 0.210 RESID 55 (E): CA 59.295 59.295 59.033 0.262 RESID 55 (E): CB 29.361 29.361 29.567 -0.206 RESID 55 (E): H 7.713 7.713 7.729 -0.016 RESID 56 (E): N 120.301 120.301 119.081 1.220 RESID 56 (E): HA 4.079 4.079 4.122 -0.043 RESID 56 (E): C 179.773 179.773 179.151 0.622 RESID 56 (E): CA 59.528 59.528 59.074 0.454 RESID 56 (E): CB 30.162 30.162 29.755 0.407 RESID 56 (E): H 7.899 7.899 7.575 0.324 RESID 57 (V): N 121.536 121.536 119.014 2.522 RESID 57 (V): HA 3.540 3.540 3.809 -0.269 RESID 57 (V): C 176.984 176.984 177.821 -0.837 RESID 57 (V): CA 66.734 66.734 65.334 1.400 RESID 57 (V): CB 31.425 31.425 31.672 -0.247 RESID 57 (V): H 8.652 8.652 7.454 1.198 RESID 58 (K): N 120.219 120.219 119.882 0.337 RESID 58 (K): HA 4.199 4.199 4.100 0.099 RESID 58 (K): C 178.972 178.972 178.331 0.641 RESID 58 (K): CA 59.357 59.357 58.982 0.375 RESID 58 (K): CB 32.186 32.186 31.919 0.267 RESID 58 (K): H 7.791 7.791 7.458 0.333 RESID 59 (K): N 118.252 118.252 119.989 -1.737 RESID 59 (K): HA 4.069 4.069 4.162 -0.093 RESID 59 (K): C 179.180 179.180 178.244 0.936 RESID 59 (K): CA 59.285 59.285 58.926 0.359 RESID 59 (K): CB 32.345 32.345 32.300 0.045 RESID 59 (K): H 7.849 7.849 7.504 0.345 RESID 60 (L): N 121.243 121.243 119.748 1.495 RESID 60 (L): HA 4.242 4.242 4.189 0.053 RESID 60 (L): C 178.413 178.413 178.088 0.325 RESID 60 (L): CA 57.798 57.798 57.252 0.546 RESID 60 (L): CB 41.150 41.150 42.185 -1.035 RESID 60 (L): H 7.825 7.825 7.640 0.185 RESID 61 (E): N 118.844 118.844 120.155 -1.311 RESID 61 (E): HA 3.800 3.800 3.921 -0.121 RESID 61 (E): C 179.078 179.078 178.591 0.487 RESID 61 (E): CA 60.104 60.104 59.996 0.108 RESID 61 (E): CB 29.864 29.864 29.626 0.238 RESID 61 (E): H 8.582 8.582 7.720 0.862 RESID 62 (E): N 117.659 117.659 118.776 -1.117 RESID 62 (E): HA 3.990 3.990 4.060 -0.070 RESID 62 (E): C 178.847 178.847 178.910 -0.063 RESID 62 (E): CA 59.067 59.067 58.892 0.175 RESID 62 (E): CB 29.440 29.440 29.651 -0.211 RESID 62 (E): H 8.032 8.032 7.653 0.379 RESID 63 (E): N 119.290 119.290 119.190 0.100 RESID 63 (E): HA 4.012 4.012 4.073 -0.061 RESID 63 (E): C 179.784 179.784 179.464 0.320 RESID 63 (E): CA 59.300 59.300 59.338 -0.038 RESID 63 (E): CB 29.728 29.728 29.615 0.113 RESID 63 (E): H 7.958 7.958 7.477 0.481 RESID 64 (I): N 118.453 118.453 119.438 -0.985 RESID 64 (I): HA 3.711 3.711 3.799 -0.088 RESID 64 (I): C 177.655 177.655 177.776 -0.121 RESID 64 (I): CA 64.256 64.256 64.132 0.123 RESID 64 (I): CB 38.002 38.002 37.625 0.377 RESID 64 (I): H 8.160 8.160 7.614 0.546 RESID 65 (K): N 118.871 118.871 119.828 -0.957 RESID 65 (K): HA 4.111 4.111 4.120 -0.009 RESID 65 (K): C 177.076 177.076 177.770 -0.694 RESID 65 (K): CA 58.421 58.421 58.608 -0.187 RESID 65 (K): CB 32.639 32.639 32.340 0.298 RESID 65 (K): H 7.664 7.664 7.714 -0.050 RESID 66 (K): N 116.944 116.944 118.709 -1.765 RESID 66 (K): HA 4.320 4.320 4.087 0.233 RESID 66 (K): C 175.897 175.897 177.760 -1.863 RESID 66 (K): CA 56.352 56.352 58.225 -1.873 RESID 66 (K): CB 33.024 33.024 32.720 0.304 RESID 66 (K): H 7.246 7.246 7.514 -0.268 N HA C CA CB H RESID 4 (V): -1.447 0.067 -0.438 -0.034 0.150 -0.204 RESID 5 (K): 2.789 0.185 0.101 -0.891 -0.339 -0.624 RESID 6 (A): -0.601 -0.010 1.526 0.535 -0.373 0.363 RESID 7 (L): -0.461 0.141 -0.153 0.396 -0.086 -0.124 RESID 8 (E): 2.214 -0.170 0.735 0.508 0.149 0.575 RESID 9 (E): -0.088 -0.102 1.003 0.635 0.091 0.176 RESID 10 (K): 0.594 0.055 0.404 -0.075 -0.490 0.628 RESID 11 (V): 1.564 0.135 -0.489 0.265 0.030 1.020 RESID 12 (K): 3.391 0.206 0.438 -0.082 -0.029 0.326 RESID 13 (A): 0.705 -0.036 1.410 0.510 -0.485 0.093 RESID 14 (L): 0.255 0.073 -0.288 0.245 -0.610 0.592 RESID 15 (E): 1.777 -0.314 -0.460 -0.078 -0.692 0.861 RESID 16 (E): -2.699 -0.048 -0.003 0.072 -0.064 -0.396 RESID 17 (K): -0.689 -0.019 -0.046 -0.096 -0.065 0.307 RESID 18 (V): -0.772 0.090 0.245 -0.593 -0.114 1.293 RESID 19 (K): -0.542 0.128 0.786 0.429 0.462 -0.298 RESID 20 (A): 0.777 -0.022 0.088 0.105 -0.221 -0.043 RESID 21 (L): -1.376 0.202 0.038 -0.400 0.171 -0.331 RESID 22 (G): 1.267 ----- 0.056 1.083 ----- -0.106 RESID 23 (G): 0.128 ----- 1.085 0.135 ----- -0.106 RESID 24 (G): 1.276 ----- 1.471 0.093 ----- 0.481 RESID 25 (G): -0.162 ----- 0.416 1.196 ----- 0.551 RESID 26 (R): -1.126 0.140 -0.665 -0.613 -0.212 0.625 RESID 27 (I): -1.110 0.089 -0.486 -1.910 -0.950 -0.731 RESID 28 (E): 0.504 0.086 0.767 -0.551 0.332 -0.297 RESID 29 (E): -1.417 -0.055 0.132 0.215 0.105 0.537 RESID 30 (L): 2.870 -0.119 0.083 0.454 -0.250 0.222 RESID 31 (K): 0.781 -0.546 0.638 1.087 -0.383 0.903 RESID 32 (K): -0.620 ----- 0.356 -0.076 -0.098 0.198 RESID 33 (K): 0.774 0.035 -0.632 -0.643 -0.399 0.109 RESID 34 (C): 1.599 -0.121 -1.362 -2.042 10.047 0.591 RESID 35 (E): 0.562 -0.027 1.030 0.700 0.919 0.802 RESID 36 (E): 0.257 0.055 0.427 0.088 0.042 0.428 RESID 37 (L): 1.539 -0.120 -0.063 0.375 -0.220 0.588 RESID 38 (K): 0.818 -0.016 -0.223 0.641 0.669 0.769 RESID 39 (K): 0.879 0.135 0.134 -0.002 0.272 -0.153 RESID 40 (K): -0.773 -0.110 1.030 1.071 0.413 0.570 RESID 41 (I): -0.252 -0.155 0.276 0.804 0.182 0.260 RESID 42 (E): 1.545 0.033 0.947 -0.177 -0.559 0.109 RESID 43 (E): 0.598 0.112 -0.068 -0.244 0.218 0.134 RESID 44 (L): 1.212 0.257 0.801 0.894 0.126 0.247 RESID 45 (G): 1.819 ----- 0.348 0.846 ----- -0.264 RESID 46 (G): -0.352 ----- 0.481 0.393 ----- 0.331 RESID 47 (G): 1.344 ----- -0.641 0.511 ----- 0.052 RESID 48 (G): -1.105 ----- -0.861 -0.561 ----- -0.320 RESID 49 (E): -1.470 -0.055 -1.556 -0.098 -0.719 0.414 RESID 50 (V): -0.606 0.083 -0.562 -0.551 0.494 0.048 RESID 51 (K): 2.316 0.119 0.078 0.242 0.159 -0.039 RESID 52 (K): -2.741 0.082 0.253 -0.569 -0.370 -0.217 RESID 53 (V): 0.867 -0.219 -0.434 0.595 -0.446 0.004 RESID 54 (E): 0.833 -0.184 0.947 -0.101 -0.088 0.912 RESID 55 (E): -0.005 -0.032 0.210 0.262 -0.206 -0.016 RESID 56 (E): 1.220 -0.043 0.622 0.454 0.407 0.324 RESID 57 (V): 2.522 -0.269 -0.837 1.400 -0.247 1.198 RESID 58 (K): 0.337 0.099 0.641 0.375 0.267 0.333 RESID 59 (K): -1.737 -0.093 0.936 0.359 0.045 0.345 RESID 60 (L): 1.495 0.053 0.325 0.546 -1.035 0.185 RESID 61 (E): -1.311 -0.121 0.487 0.108 0.238 0.862 RESID 62 (E): -1.117 -0.070 -0.063 0.175 -0.211 0.379 RESID 63 (E): 0.100 -0.061 0.320 -0.038 0.113 0.481 RESID 64 (I): -0.985 -0.088 -0.121 0.123 0.377 0.546 RESID 65 (K): -0.957 -0.009 -0.694 -0.187 0.298 -0.050 RESID 66 (K): -1.765 0.233 -1.863 -1.873 0.304 -0.268 DATA CS_STAT_INFO N RMS: 1.372 ppm Count: 63 Average Difference: -0.242 +/- 1.361 ppm DATA CS_STAT_INFO HA RMS: 0.192 ppm Count: 71 Average Difference: -0.021 +/- 0.192 ppm DATA CS_STAT_INFO C RMS: 0.702 ppm Count: 64 Average Difference: -0.144 +/- 0.692 ppm DATA CS_STAT_INFO CA RMS: 0.672 ppm Count: 64 Average Difference: -0.108 +/- 0.668 ppm DATA CS_STAT_INFO CB RMS: 1.397 ppm Count: 56 Average Difference: -0.129 +/- 1.404 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 64 Average Difference: -0.241 +/- 0.447 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.246 4.246 4.442 -0.196 RESID 3 (R): C 178.379 178.379 178.017 0.362 RESID 3 (R): CA 58.367 58.367 57.129 1.238 RESID 3 (R): CB 30.691 30.691 30.272 0.419 RESID 3 (R): H 7.905 7.905 8.650 -0.745 RESID 4 (V): N 118.966 118.966 122.189 -3.223 RESID 4 (V): HA 3.803 3.803 3.744 0.059 RESID 4 (V): C 176.968 176.968 176.870 0.098 RESID 4 (V): CA 65.441 65.441 64.963 0.478 RESID 4 (V): CB 31.710 31.710 30.766 0.944 RESID 4 (V): H 8.070 8.070 8.248 -0.178 RESID 5 (K): N 122.058 122.058 118.947 3.111 RESID 5 (K): HA 4.154 4.154 4.258 -0.104 RESID 5 (K): C 178.553 178.553 178.920 -0.367 RESID 5 (K): CA 58.712 58.712 58.959 -0.247 RESID 5 (K): CB 31.788 31.788 31.719 0.069 RESID 5 (K): H 7.798 7.798 8.513 -0.715 RESID 6 (A): N 119.955 119.955 120.998 -1.043 RESID 6 (A): HA 4.198 4.198 4.275 -0.077 RESID 6 (A): C 180.974 180.974 179.510 1.464 RESID 6 (A): CA 54.850 54.850 54.310 0.540 RESID 6 (A): CB 17.995 17.995 18.441 -0.446 RESID 6 (A): H 7.928 7.928 7.631 0.297 RESID 7 (L): N 119.211 119.211 119.434 -0.223 RESID 7 (L): HA 4.124 4.124 4.005 0.119 RESID 7 (L): C 178.353 178.353 178.671 -0.318 RESID 7 (L): CA 57.658 57.658 57.275 0.383 RESID 7 (L): CB 41.971 41.971 42.107 -0.136 RESID 7 (L): H 7.594 7.594 7.743 -0.149 RESID 8 (E): N 120.258 120.258 118.243 2.015 RESID 8 (E): HA 3.846 3.846 4.060 -0.214 RESID 8 (E): C 179.546 179.546 178.723 0.823 RESID 8 (E): CA 60.006 60.006 59.514 0.492 RESID 8 (E): CB 29.683 29.683 29.677 0.007 RESID 8 (E): H 8.382 8.382 7.765 0.617 RESID 9 (E): N 118.584 118.584 119.058 -0.474 RESID 9 (E): HA 4.039 4.039 4.094 -0.055 RESID 9 (E): C 179.635 179.635 178.567 1.068 RESID 9 (E): CA 59.235 59.235 58.594 0.641 RESID 9 (E): CB 29.358 29.358 28.856 0.502 RESID 9 (E): H 7.908 7.908 7.877 0.031 RESID 10 (K): N 120.956 120.956 119.833 1.123 RESID 10 (K): HA 4.190 4.190 4.098 0.092 RESID 10 (K): C 179.395 179.395 178.898 0.497 RESID 10 (K): CA 59.231 59.231 59.176 0.055 RESID 10 (K): CB 32.211 32.211 32.607 -0.396 RESID 10 (K): H 8.009 8.009 7.563 0.446 RESID 11 (V): N 119.577 119.577 118.368 1.209 RESID 11 (V): HA 3.844 3.844 3.601 0.243 RESID 11 (V): C 177.078 177.078 177.433 -0.355 RESID 11 (V): CA 66.407 66.407 66.668 -0.261 RESID 11 (V): CB 31.252 31.252 31.659 -0.407 RESID 11 (V): H 8.488 8.488 7.567 0.921 RESID 12 (K): N 122.864 122.864 119.450 3.414 RESID 12 (K): HA 4.189 4.189 3.941 0.248 RESID 12 (K): C 178.755 178.755 177.991 0.764 RESID 12 (K): CA 59.375 59.375 59.440 -0.065 RESID 12 (K): CB 31.991 31.991 32.251 -0.260 RESID 12 (K): H 7.944 7.944 7.610 0.334 RESID 13 (A): N 121.202 121.202 120.770 0.432 RESID 13 (A): HA 4.209 4.209 4.250 -0.041 RESID 13 (A): C 181.060 181.060 179.689 1.371 RESID 13 (A): CA 54.710 54.710 54.239 0.471 RESID 13 (A): CB 17.861 17.861 18.316 -0.455 RESID 13 (A): H 7.563 7.563 7.434 0.129 RESID 14 (L): N 120.014 120.014 119.636 0.378 RESID 14 (L): HA 4.072 4.072 3.984 0.088 RESID 14 (L): C 177.862 177.862 178.226 -0.364 RESID 14 (L): CA 57.864 57.864 57.154 0.709 RESID 14 (L): CB 41.539 41.539 41.881 -0.342 RESID 14 (L): H 8.087 8.087 7.475 0.612 RESID 15 (E): N 121.644 121.644 120.313 1.331 RESID 15 (E): HA 3.692 3.692 4.037 -0.345 RESID 15 (E): C 177.819 177.819 178.260 -0.441 RESID 15 (E): CA 59.239 59.239 59.250 -0.011 RESID 15 (E): CB 28.865 28.865 29.786 -0.921 RESID 15 (E): H 8.542 8.542 7.670 0.872 RESID 16 (E): N 116.016 116.016 118.985 -2.969 RESID 16 (E): HA 3.955 3.955 3.956 -0.001 RESID 16 (E): C 179.159 179.159 179.133 0.026 RESID 16 (E): CA 59.324 59.324 59.060 0.264 RESID 16 (E): CB 29.060 29.060 28.943 0.117 RESID 16 (E): H 7.492 7.492 7.895 -0.403 RESID 17 (K): N 118.546 118.546 118.821 -0.275 RESID 17 (K): HA 4.117 4.117 4.121 -0.004 RESID 17 (K): C 178.976 178.976 177.868 1.108 RESID 17 (K): CA 58.837 58.837 58.753 0.084 RESID 17 (K): CB 32.538 32.538 32.676 -0.138 RESID 17 (K): H 7.720 7.720 7.466 0.254 RESID 18 (V): N 118.376 118.376 119.007 -0.631 RESID 18 (V): HA 3.711 3.711 3.805 -0.094 RESID 18 (V): C 178.765 178.765 178.400 0.365 RESID 18 (V): CA 66.237 66.237 65.591 0.646 RESID 18 (V): CB 31.682 31.682 32.064 -0.382 RESID 18 (V): H 8.754 8.754 7.715 1.039 RESID 19 (K): N 118.817 118.817 118.923 -0.106 RESID 19 (K): HA 4.078 4.078 3.938 0.140 RESID 19 (K): C 178.049 178.049 177.790 0.259 RESID 19 (K): CA 59.731 59.731 59.443 0.288 RESID 19 (K): CB 32.523 32.523 32.156 0.367 RESID 19 (K): H 8.299 8.299 8.492 -0.193 RESID 20 (A): N 119.656 119.656 119.623 0.033 RESID 20 (A): HA 4.347 4.347 4.328 0.019 RESID 20 (A): C 178.532 178.532 178.486 0.046 RESID 20 (A): CA 52.853 52.853 52.986 -0.133 RESID 20 (A): CB 18.832 18.832 18.787 0.045 RESID 20 (A): H 7.425 7.425 7.534 -0.109 RESID 21 (L): N 118.594 118.594 119.189 -0.595 RESID 21 (L): HA 4.297 4.297 4.077 0.220 RESID 21 (L): C 177.784 177.784 178.084 -0.300 RESID 21 (L): CA 55.750 55.750 56.618 -0.868 RESID 21 (L): CB 42.898 42.898 42.463 0.435 RESID 21 (L): H 7.508 7.508 7.937 -0.429 RESID 22 (G): N 106.650 106.650 104.135 2.515 RESID 22 (G): C 173.605 173.605 173.098 0.507 RESID 22 (G): CA 45.330 45.330 44.477 0.853 RESID 22 (G): H 7.814 7.814 7.776 0.038 RESID 23 (G): N 108.011 108.011 108.701 -0.690 RESID 23 (G): C 174.061 174.061 173.201 0.860 RESID 23 (G): CA 44.772 44.772 45.102 -0.330 RESID 23 (G): H 8.139 8.139 7.901 0.238 RESID 24 (G): N 107.826 107.826 107.235 0.591 RESID 24 (G): C 175.046 175.046 173.213 1.833 RESID 24 (G): CA 44.422 44.422 45.862 -1.440 RESID 24 (G): H 8.497 8.497 8.091 0.406 RESID 25 (G): N 108.830 108.830 109.658 -0.828 RESID 25 (G): C 176.272 176.272 175.709 0.563 RESID 25 (G): CA 47.101 47.101 45.019 2.082 RESID 25 (G): H 8.616 8.616 8.438 0.178 RESID 26 (R): N 123.109 123.109 122.379 0.730 RESID 26 (R): HA 4.283 4.283 4.090 0.193 RESID 26 (R): C 177.848 177.848 178.132 -0.284 RESID 26 (R): CA 57.663 57.663 58.138 -0.475 RESID 26 (R): CB 29.811 29.811 28.850 0.961 RESID 26 (R): H 8.770 8.770 8.728 0.042 RESID 27 (I): N 118.104 118.104 118.807 -0.703 RESID 27 (I): HA 3.787 3.787 3.779 0.008 RESID 27 (I): C 177.473 177.473 177.907 -0.434 RESID 27 (I): CA 63.036 63.036 64.049 -1.013 RESID 27 (I): CB 36.664 36.664 37.334 -0.670 RESID 27 (I): H 7.708 7.708 8.031 -0.323 RESID 28 (E): N 119.934 119.934 119.830 0.104 RESID 28 (E): HA 3.954 3.954 3.909 0.045 RESID 28 (E): C 179.514 179.514 178.613 0.901 RESID 28 (E): CA 59.450 59.450 59.673 -0.223 RESID 28 (E): CB 29.600 29.600 29.327 0.273 RESID 28 (E): H 7.872 7.872 7.933 -0.061 RESID 29 (E): N 118.134 118.134 119.782 -1.648 RESID 29 (E): HA 4.028 4.028 4.078 -0.050 RESID 29 (E): C 179.182 179.182 179.132 0.050 RESID 29 (E): CA 59.173 59.173 59.175 -0.002 RESID 29 (E): CB 29.503 29.503 29.456 0.047 RESID 29 (E): H 8.166 8.166 7.636 0.530 RESID 30 (L): N 120.242 120.242 117.687 2.555 RESID 30 (L): HA 4.028 4.028 4.094 -0.066 RESID 30 (L): C 178.796 178.796 178.938 -0.142 RESID 30 (L): CA 57.654 57.654 56.629 1.026 RESID 30 (L): CB 41.629 41.629 41.743 -0.114 RESID 30 (L): H 7.695 7.695 7.609 0.086 RESID 31 (K): N 120.506 120.506 120.252 0.254 RESID 31 (K): HA 3.532 3.532 4.041 -0.509 RESID 31 (K): C 178.919 178.919 178.289 0.630 RESID 31 (K): CA 60.240 60.240 59.254 0.986 RESID 31 (K): CB 32.015 32.015 32.238 -0.223 RESID 31 (K): H 8.561 8.561 7.683 0.878 RESID 32 (K): N 118.566 118.566 118.813 -0.247 RESID 32 (K): C 179.392 179.392 178.849 0.543 RESID 32 (K): CA 59.356 59.356 59.856 -0.500 RESID 32 (K): CB 32.117 32.117 32.315 -0.198 RESID 32 (K): H 7.699 7.699 7.518 0.181 RESID 33 (K): N 118.964 118.964 117.780 1.184 RESID 33 (K): HA 4.117 4.117 4.072 0.045 RESID 33 (K): C 178.355 178.355 178.722 -0.367 RESID 33 (K): CA 58.633 58.633 59.101 -0.468 RESID 33 (K): CB 31.904 31.904 32.330 -0.426 RESID 33 (K): H 7.752 7.752 7.593 0.159 RESID 34 (C): N 119.956 119.956 118.583 1.373 RESID 34 (C): HA 3.967 3.967 4.102 -0.135 RESID 34 (C): C 175.521 175.521 176.859 -1.338 RESID 34 (C): CA 60.987 60.987 62.899 -1.912 RESID 34 (C): CB 36.600 36.600 26.656 9.944 RESID 34 (C): H 8.393 8.393 7.546 0.847 RESID 35 (E): N 120.327 120.327 120.095 0.232 RESID 35 (E): HA 3.891 3.891 3.935 -0.044 RESID 35 (E): C 179.684 179.684 178.710 0.974 RESID 35 (E): CA 60.059 60.059 59.180 0.879 RESID 35 (E): CB 29.718 29.718 28.685 1.033 RESID 35 (E): H 8.558 8.558 7.825 0.733 RESID 36 (E): N 120.190 120.190 119.988 0.202 RESID 36 (E): HA 4.051 4.051 3.977 0.074 RESID 36 (E): C 179.408 179.408 179.004 0.404 RESID 36 (E): CA 59.148 59.148 59.024 0.124 RESID 36 (E): CB 29.766 29.766 29.633 0.133 RESID 36 (E): H 8.038 8.038 7.617 0.421 RESID 37 (L): N 121.102 121.102 119.632 1.470 RESID 37 (L): HA 4.079 4.079 4.190 -0.111 RESID 37 (L): C 178.279 178.279 178.320 -0.041 RESID 37 (L): CA 57.803 57.803 57.437 0.366 RESID 37 (L): CB 41.502 41.502 41.791 -0.289 RESID 37 (L): H 8.065 8.065 7.463 0.602 RESID 38 (K): N 119.980 119.980 119.037 0.943 RESID 38 (K): HA 3.851 3.851 3.872 -0.021 RESID 38 (K): C 178.919 178.919 179.145 -0.226 RESID 38 (K): CA 60.794 60.794 60.333 0.461 RESID 38 (K): CB 32.863 32.863 32.267 0.596 RESID 38 (K): H 8.741 8.741 8.021 0.720 RESID 39 (K): N 118.307 118.307 118.522 -0.215 RESID 39 (K): HA 4.125 4.125 3.970 0.155 RESID 39 (K): C 178.622 178.622 178.491 0.131 RESID 39 (K): CA 58.993 58.993 59.192 -0.199 RESID 39 (K): CB 32.097 32.097 31.882 0.215 RESID 39 (K): H 7.584 7.584 7.747 -0.163 RESID 40 (K): N 118.826 118.826 120.053 -1.227 RESID 40 (K): HA 4.069 4.069 4.373 -0.304 RESID 40 (K): C 179.802 179.802 178.926 0.876 RESID 40 (K): CA 59.322 59.322 58.891 0.431 RESID 40 (K): CB 32.505 32.505 32.300 0.205 RESID 40 (K): H 7.945 7.945 7.362 0.583 RESID 41 (I): N 118.958 118.958 117.946 1.012 RESID 41 (I): HA 3.659 3.659 3.810 -0.151 RESID 41 (I): C 178.146 178.146 176.533 1.613 RESID 41 (I): CA 65.037 65.037 64.040 0.997 RESID 41 (I): CB 37.950 37.950 37.782 0.168 RESID 41 (I): H 8.369 8.369 7.907 0.462 RESID 42 (E): N 120.331 120.331 117.076 3.255 RESID 42 (E): HA 4.094 4.094 4.056 0.038 RESID 42 (E): C 178.697 178.697 178.015 0.682 RESID 42 (E): CA 58.927 58.927 58.765 0.162 RESID 42 (E): CB 29.399 29.399 29.948 -0.549 RESID 42 (E): H 7.805 7.805 7.611 0.194 RESID 43 (E): N 117.120 117.120 117.362 -0.242 RESID 43 (E): HA 4.291 4.291 4.110 0.181 RESID 43 (E): C 177.551 177.551 177.715 -0.164 RESID 43 (E): CA 56.800 56.800 57.387 -0.587 RESID 43 (E): CB 29.931 29.931 29.755 0.176 RESID 43 (E): H 7.701 7.701 7.605 0.096 RESID 44 (L): N 120.940 120.940 119.873 1.067 RESID 44 (L): HA 4.251 4.251 4.005 0.246 RESID 44 (L): C 178.596 178.596 177.963 0.633 RESID 44 (L): CA 56.448 56.448 55.664 0.784 RESID 44 (L): CB 42.519 42.519 42.339 0.180 RESID 44 (L): H 7.581 7.581 7.369 0.212 RESID 45 (G): N 108.689 108.689 106.736 1.953 RESID 45 (G): C 174.853 174.853 174.464 0.389 RESID 45 (G): CA 46.233 46.233 45.841 0.392 RESID 45 (G): H 8.232 8.232 8.918 -0.686 RESID 46 (G): N 108.029 108.029 107.891 0.138 RESID 46 (G): C 174.351 174.351 174.605 -0.254 RESID 46 (G): CA 45.105 45.105 45.827 -0.722 RESID 46 (G): H 8.176 8.176 8.724 -0.548 RESID 47 (G): N 108.183 108.183 109.240 -1.057 RESID 47 (G): C 174.671 174.671 174.734 -0.063 RESID 47 (G): CA 45.254 45.254 45.217 0.037 RESID 47 (G): H 8.290 8.290 7.937 0.353 RESID 48 (G): N 108.616 108.616 107.242 1.374 RESID 48 (G): C 174.321 174.321 176.413 -2.092 RESID 48 (G): CA 45.192 45.192 45.288 -0.096 RESID 48 (G): H 8.027 8.027 8.123 -0.096 RESID 49 (E): N 121.057 121.057 122.348 -1.291 RESID 49 (E): HA 4.425 4.425 4.150 0.275 RESID 49 (E): C 177.072 177.072 178.424 -1.352 RESID 49 (E): CA 56.330 56.330 58.287 -1.957 RESID 49 (E): CB 29.602 29.602 29.489 0.113 RESID 49 (E): H 8.486 8.486 8.773 -0.287 RESID 50 (V): N 122.122 122.122 117.989 4.133 RESID 50 (V): HA 3.792 3.792 3.662 0.130 RESID 50 (V): C 176.774 176.774 177.897 -1.123 RESID 50 (V): CA 64.864 64.864 65.064 -0.200 RESID 50 (V): CB 32.179 32.179 31.194 0.985 RESID 50 (V): H 8.095 8.095 8.009 0.086 RESID 51 (K): N 120.602 120.602 119.091 1.511 RESID 51 (K): HA 4.195 4.195 4.063 0.132 RESID 51 (K): C 178.530 178.530 178.319 0.211 RESID 51 (K): CA 59.348 59.348 59.371 -0.023 RESID 51 (K): CB 32.265 32.265 32.285 -0.020 RESID 51 (K): H 8.268 8.268 8.055 0.213 RESID 52 (K): N 117.547 117.547 120.439 -2.892 RESID 52 (K): HA 4.162 4.162 4.030 0.132 RESID 52 (K): C 179.132 179.132 178.764 0.368 RESID 52 (K): CA 58.811 58.811 59.479 -0.668 RESID 52 (K): CB 32.054 32.054 32.261 -0.207 RESID 52 (K): H 7.595 7.595 7.663 -0.069 RESID 53 (V): N 119.190 119.190 118.622 0.568 RESID 53 (V): HA 3.767 3.767 3.631 0.136 RESID 53 (V): C 177.933 177.933 178.084 -0.151 RESID 53 (V): CA 66.065 66.065 65.993 0.072 RESID 53 (V): CB 31.248 31.248 31.326 -0.078 RESID 53 (V): H 7.597 7.597 7.573 0.024 RESID 54 (E): N 120.226 120.226 119.106 1.120 RESID 54 (E): HA 3.833 3.833 4.016 -0.183 RESID 54 (E): C 179.352 179.352 178.673 0.679 RESID 54 (E): CA 59.153 59.153 59.662 -0.509 RESID 54 (E): CB 29.224 29.224 29.331 -0.107 RESID 54 (E): H 8.609 8.609 7.725 0.884 RESID 55 (E): N 119.148 119.148 119.604 -0.456 RESID 55 (E): HA 4.084 4.084 4.111 -0.027 RESID 55 (E): C 179.084 179.084 178.813 0.271 RESID 55 (E): CA 59.295 59.295 59.047 0.248 RESID 55 (E): CB 29.361 29.361 29.567 -0.206 RESID 55 (E): H 7.713 7.713 7.788 -0.075 RESID 56 (E): N 120.301 120.301 119.151 1.150 RESID 56 (E): HA 4.079 4.079 4.119 -0.040 RESID 56 (E): C 179.773 179.773 178.772 1.001 RESID 56 (E): CA 59.528 59.528 59.411 0.117 RESID 56 (E): CB 30.162 30.162 29.737 0.425 RESID 56 (E): H 7.899 7.899 7.571 0.328 RESID 57 (V): N 121.536 121.536 118.797 2.739 RESID 57 (V): HA 3.540 3.540 3.874 -0.334 RESID 57 (V): C 176.984 176.984 178.036 -1.052 RESID 57 (V): CA 66.734 66.734 65.682 1.052 RESID 57 (V): CB 31.425 31.425 31.057 0.368 RESID 57 (V): H 8.652 8.652 7.530 1.122 RESID 58 (K): N 120.219 120.219 119.988 0.231 RESID 58 (K): HA 4.199 4.199 4.073 0.126 RESID 58 (K): C 178.972 178.972 178.644 0.328 RESID 58 (K): CA 59.357 59.357 59.762 -0.405 RESID 58 (K): CB 32.186 32.186 32.103 0.083 RESID 58 (K): H 7.791 7.791 7.488 0.303 RESID 59 (K): N 118.252 118.252 119.820 -1.568 RESID 59 (K): HA 4.069 4.069 4.136 -0.067 RESID 59 (K): C 179.180 179.180 178.400 0.780 RESID 59 (K): CA 59.285 59.285 59.197 0.088 RESID 59 (K): CB 32.345 32.345 32.335 0.010 RESID 59 (K): H 7.849 7.849 7.532 0.317 RESID 60 (L): N 121.243 121.243 119.617 1.626 RESID 60 (L): HA 4.242 4.242 4.145 0.097 RESID 60 (L): C 178.413 178.413 178.178 0.235 RESID 60 (L): CA 57.798 57.798 57.320 0.478 RESID 60 (L): CB 41.150 41.150 42.284 -1.134 RESID 60 (L): H 7.825 7.825 7.582 0.243 RESID 61 (E): N 118.844 118.844 119.548 -0.704 RESID 61 (E): HA 3.800 3.800 3.962 -0.162 RESID 61 (E): C 179.078 179.078 178.508 0.570 RESID 61 (E): CA 60.104 60.104 59.731 0.373 RESID 61 (E): CB 29.864 29.864 29.658 0.206 RESID 61 (E): H 8.582 8.582 7.748 0.834 RESID 62 (E): N 117.659 117.659 118.565 -0.906 RESID 62 (E): HA 3.990 3.990 4.127 -0.137 RESID 62 (E): C 178.847 178.847 178.739 0.108 RESID 62 (E): CA 59.067 59.067 58.722 0.345 RESID 62 (E): CB 29.440 29.440 29.800 -0.360 RESID 62 (E): H 8.032 8.032 7.620 0.412 RESID 63 (E): N 119.290 119.290 119.818 -0.528 RESID 63 (E): HA 4.012 4.012 4.094 -0.082 RESID 63 (E): C 179.784 179.784 179.396 0.388 RESID 63 (E): CA 59.300 59.300 59.394 -0.094 RESID 63 (E): CB 29.728 29.728 29.604 0.124 RESID 63 (E): H 7.958 7.958 7.439 0.519 RESID 64 (I): N 118.453 118.453 119.125 -0.672 RESID 64 (I): HA 3.711 3.711 3.712 -0.001 RESID 64 (I): C 177.655 177.655 177.827 -0.172 RESID 64 (I): CA 64.256 64.256 64.259 -0.003 RESID 64 (I): CB 38.002 38.002 37.545 0.457 RESID 64 (I): H 8.160 8.160 7.571 0.589 RESID 65 (K): N 118.871 118.871 118.606 0.265 RESID 65 (K): HA 4.111 4.111 4.081 0.030 RESID 65 (K): C 177.076 177.076 177.970 -0.894 RESID 65 (K): CA 58.421 58.421 58.777 -0.356 RESID 65 (K): CB 32.639 32.639 32.218 0.421 RESID 65 (K): H 7.664 7.664 7.679 -0.015 RESID 66 (K): N 116.944 116.944 117.660 -0.716 RESID 66 (K): HA 4.320 4.320 4.107 0.213 RESID 66 (K): C 175.897 175.897 177.879 -1.982 RESID 66 (K): CA 56.352 56.352 58.048 -1.696 RESID 66 (K): CB 33.024 33.024 32.863 0.161 RESID 66 (K): H 7.246 7.246 7.883 -0.637 N HA C CA CB H RESID 4 (V): -3.223 0.059 0.098 0.478 0.944 -0.178 RESID 5 (K): 3.111 -0.104 -0.367 -0.247 0.069 -0.715 RESID 6 (A): -1.043 -0.077 1.464 0.540 -0.446 0.297 RESID 7 (L): -0.223 0.119 -0.318 0.383 -0.136 -0.149 RESID 8 (E): 2.015 -0.214 0.823 0.492 0.007 0.617 RESID 9 (E): -0.474 -0.055 1.068 0.641 0.502 0.031 RESID 10 (K): 1.123 0.092 0.497 0.055 -0.396 0.446 RESID 11 (V): 1.209 0.243 -0.355 -0.261 -0.407 0.921 RESID 12 (K): 3.414 0.248 0.764 -0.065 -0.260 0.334 RESID 13 (A): 0.432 -0.041 1.371 0.471 -0.455 0.129 RESID 14 (L): 0.378 0.088 -0.364 0.709 -0.342 0.612 RESID 15 (E): 1.331 -0.345 -0.441 -0.011 -0.921 0.872 RESID 16 (E): -2.969 -0.001 0.026 0.264 0.117 -0.403 RESID 17 (K): -0.275 -0.004 1.108 0.084 -0.138 0.254 RESID 18 (V): -0.631 -0.094 0.365 0.646 -0.382 1.039 RESID 19 (K): -0.106 0.140 0.259 0.288 0.367 -0.193 RESID 20 (A): 0.033 0.019 0.046 -0.133 0.045 -0.109 RESID 21 (L): -0.595 0.220 -0.300 -0.868 0.435 -0.429 RESID 22 (G): 2.515 ----- 0.507 0.853 ----- 0.038 RESID 23 (G): -0.690 ----- 0.860 -0.330 ----- 0.238 RESID 24 (G): 0.591 ----- 1.833 -1.440 ----- 0.406 RESID 25 (G): -0.828 ----- 0.563 2.082 ----- 0.178 RESID 26 (R): 0.730 0.193 -0.284 -0.475 0.961 0.042 RESID 27 (I): -0.703 0.008 -0.434 -1.013 -0.670 -0.323 RESID 28 (E): 0.104 0.045 0.901 -0.223 0.273 -0.061 RESID 29 (E): -1.648 -0.050 0.050 -0.002 0.047 0.530 RESID 30 (L): 2.555 -0.066 -0.142 1.026 -0.114 0.086 RESID 31 (K): 0.254 -0.509 0.630 0.986 -0.223 0.878 RESID 32 (K): -0.247 ----- 0.543 -0.500 -0.198 0.181 RESID 33 (K): 1.184 0.045 -0.367 -0.468 -0.426 0.159 RESID 34 (C): 1.373 -0.135 -1.338 -1.912 9.944 0.847 RESID 35 (E): 0.232 -0.044 0.974 0.879 1.033 0.733 RESID 36 (E): 0.202 0.074 0.404 0.124 0.133 0.421 RESID 37 (L): 1.470 -0.111 -0.041 0.366 -0.289 0.602 RESID 38 (K): 0.943 -0.021 -0.226 0.461 0.596 0.720 RESID 39 (K): -0.215 0.155 0.131 -0.199 0.215 -0.163 RESID 40 (K): -1.227 -0.304 0.876 0.431 0.205 0.583 RESID 41 (I): 1.012 -0.151 1.613 0.997 0.168 0.462 RESID 42 (E): 3.255 0.038 0.682 0.162 -0.549 0.194 RESID 43 (E): -0.242 0.181 -0.164 -0.587 0.176 0.096 RESID 44 (L): 1.067 0.246 0.633 0.784 0.180 0.212 RESID 45 (G): 1.953 ----- 0.389 0.392 ----- -0.686 RESID 46 (G): 0.138 ----- -0.254 -0.722 ----- -0.548 RESID 47 (G): -1.057 ----- -0.063 0.037 ----- 0.353 RESID 48 (G): 1.374 ----- -2.092 -0.096 ----- -0.096 RESID 49 (E): -1.291 0.275 -1.352 -1.957 0.113 -0.287 RESID 50 (V): 4.133 0.130 -1.123 -0.200 0.985 0.086 RESID 51 (K): 1.511 0.132 0.211 -0.023 -0.020 0.213 RESID 52 (K): -2.892 0.132 0.368 -0.668 -0.207 -0.069 RESID 53 (V): 0.568 0.136 -0.151 0.072 -0.078 0.024 RESID 54 (E): 1.120 -0.183 0.679 -0.509 -0.107 0.884 RESID 55 (E): -0.456 -0.027 0.271 0.248 -0.206 -0.075 RESID 56 (E): 1.150 -0.040 1.001 0.117 0.425 0.328 RESID 57 (V): 2.739 -0.334 -1.052 1.052 0.368 1.122 RESID 58 (K): 0.231 0.126 0.328 -0.405 0.083 0.303 RESID 59 (K): -1.568 -0.067 0.780 0.088 0.010 0.317 RESID 60 (L): 1.626 0.097 0.235 0.478 -1.134 0.243 RESID 61 (E): -0.704 -0.162 0.570 0.373 0.206 0.834 RESID 62 (E): -0.906 -0.137 0.108 0.345 -0.360 0.412 RESID 63 (E): -0.528 -0.082 0.388 -0.094 0.124 0.519 RESID 64 (I): -0.672 -0.001 -0.172 -0.003 0.457 0.589 RESID 65 (K): 0.265 0.030 -0.894 -0.356 0.421 -0.015 RESID 66 (K): -0.716 0.213 -1.982 -1.696 0.161 -0.637 DATA CS_STAT_INFO N RMS: 1.519 ppm Count: 63 Average Difference: -0.337 +/- 1.493 ppm DATA CS_STAT_INFO HA RMS: 0.172 ppm Count: 71 Average Difference: 0.006 +/- 0.173 ppm DATA CS_STAT_INFO C RMS: 0.785 ppm Count: 64 Average Difference: -0.164 +/- 0.773 ppm DATA CS_STAT_INFO CA RMS: 0.720 ppm Count: 64 Average Difference: -0.050 +/- 0.724 ppm DATA CS_STAT_INFO CB RMS: 1.399 ppm Count: 56 Average Difference: -0.209 +/- 1.395 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 64 Average Difference: -0.211 +/- 0.444 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.246 4.246 4.545 -0.299 RESID 3 (R): C 178.379 178.379 176.730 1.649 RESID 3 (R): CA 58.367 58.367 57.310 1.057 RESID 3 (R): CB 30.691 30.691 30.938 -0.247 RESID 3 (R): H 7.905 7.905 8.314 -0.409 RESID 4 (V): N 118.966 118.966 121.466 -2.500 RESID 4 (V): HA 3.803 3.803 3.927 -0.124 RESID 4 (V): C 176.968 176.968 177.052 -0.084 RESID 4 (V): CA 65.441 65.441 64.862 0.579 RESID 4 (V): CB 31.710 31.710 31.188 0.522 RESID 4 (V): H 8.070 8.070 8.156 -0.086 RESID 5 (K): N 122.058 122.058 121.116 0.942 RESID 5 (K): HA 4.154 4.154 4.260 -0.106 RESID 5 (K): C 178.553 178.553 178.778 -0.225 RESID 5 (K): CA 58.712 58.712 59.255 -0.543 RESID 5 (K): CB 31.788 31.788 32.100 -0.312 RESID 5 (K): H 7.798 7.798 8.434 -0.636 RESID 6 (A): N 119.955 119.955 119.792 0.163 RESID 6 (A): HA 4.198 4.198 4.245 -0.047 RESID 6 (A): C 180.974 180.974 179.166 1.808 RESID 6 (A): CA 54.850 54.850 54.147 0.703 RESID 6 (A): CB 17.995 17.995 18.280 -0.285 RESID 6 (A): H 7.928 7.928 8.142 -0.214 RESID 7 (L): N 119.211 119.211 120.091 -0.880 RESID 7 (L): HA 4.124 4.124 3.940 0.184 RESID 7 (L): C 178.353 178.353 178.518 -0.165 RESID 7 (L): CA 57.658 57.658 57.332 0.326 RESID 7 (L): CB 41.971 41.971 42.010 -0.039 RESID 7 (L): H 7.594 7.594 7.612 -0.018 RESID 8 (E): N 120.258 120.258 118.200 2.058 RESID 8 (E): HA 3.846 3.846 3.986 -0.140 RESID 8 (E): C 179.546 179.546 178.520 1.026 RESID 8 (E): CA 60.006 60.006 59.861 0.145 RESID 8 (E): CB 29.683 29.683 29.360 0.323 RESID 8 (E): H 8.382 8.382 7.799 0.583 RESID 9 (E): N 118.584 118.584 118.520 0.064 RESID 9 (E): HA 4.039 4.039 4.141 -0.102 RESID 9 (E): C 179.635 179.635 178.626 1.009 RESID 9 (E): CA 59.235 59.235 58.535 0.700 RESID 9 (E): CB 29.358 29.358 29.078 0.281 RESID 9 (E): H 7.908 7.908 7.767 0.141 RESID 10 (K): N 120.956 120.956 119.748 1.208 RESID 10 (K): HA 4.190 4.190 4.172 0.018 RESID 10 (K): C 179.395 179.395 178.886 0.509 RESID 10 (K): CA 59.231 59.231 59.154 0.077 RESID 10 (K): CB 32.211 32.211 32.614 -0.403 RESID 10 (K): H 8.009 8.009 7.445 0.564 RESID 11 (V): N 119.577 119.577 117.856 1.721 RESID 11 (V): HA 3.844 3.844 3.741 0.103 RESID 11 (V): C 177.078 177.078 177.363 -0.285 RESID 11 (V): CA 66.407 66.407 65.419 0.988 RESID 11 (V): CB 31.252 31.252 31.380 -0.127 RESID 11 (V): H 8.488 8.488 7.568 0.920 RESID 12 (K): N 122.864 122.864 119.809 3.055 RESID 12 (K): HA 4.189 4.189 4.054 0.135 RESID 12 (K): C 178.755 178.755 178.281 0.474 RESID 12 (K): CA 59.375 59.375 59.556 -0.181 RESID 12 (K): CB 31.991 31.991 31.745 0.246 RESID 12 (K): H 7.944 7.944 7.626 0.318 RESID 13 (A): N 121.202 121.202 121.674 -0.472 RESID 13 (A): HA 4.209 4.209 4.502 -0.293 RESID 13 (A): C 181.060 181.060 178.901 2.159 RESID 13 (A): CA 54.710 54.710 53.644 1.066 RESID 13 (A): CB 17.861 17.861 18.699 -0.838 RESID 13 (A): H 7.563 7.563 7.517 0.046 RESID 14 (L): N 120.014 120.014 119.618 0.396 RESID 14 (L): HA 4.072 4.072 4.026 0.046 RESID 14 (L): C 177.862 177.862 178.181 -0.319 RESID 14 (L): CA 57.864 57.864 57.198 0.666 RESID 14 (L): CB 41.539 41.539 42.001 -0.462 RESID 14 (L): H 8.087 8.087 7.547 0.540 RESID 15 (E): N 121.644 121.644 120.236 1.408 RESID 15 (E): HA 3.692 3.692 4.014 -0.322 RESID 15 (E): C 177.819 177.819 178.329 -0.510 RESID 15 (E): CA 59.239 59.239 59.248 -0.009 RESID 15 (E): CB 28.865 28.865 29.591 -0.726 RESID 15 (E): H 8.542 8.542 7.676 0.866 RESID 16 (E): N 116.016 116.016 118.526 -2.510 RESID 16 (E): HA 3.955 3.955 3.981 -0.026 RESID 16 (E): C 179.159 179.159 178.956 0.203 RESID 16 (E): CA 59.324 59.324 58.918 0.406 RESID 16 (E): CB 29.060 29.060 29.279 -0.220 RESID 16 (E): H 7.492 7.492 7.861 -0.369 RESID 17 (K): N 118.546 118.546 118.542 0.004 RESID 17 (K): HA 4.117 4.117 4.153 -0.036 RESID 17 (K): C 178.976 178.976 178.419 0.557 RESID 17 (K): CA 58.837 58.837 58.738 0.099 RESID 17 (K): CB 32.538 32.538 32.422 0.116 RESID 17 (K): H 7.720 7.720 7.578 0.142 RESID 18 (V): N 118.376 118.376 119.154 -0.778 RESID 18 (V): HA 3.711 3.711 3.764 -0.053 RESID 18 (V): C 178.765 178.765 178.484 0.281 RESID 18 (V): CA 66.237 66.237 66.205 0.032 RESID 18 (V): CB 31.682 31.682 31.819 -0.137 RESID 18 (V): H 8.754 8.754 7.265 1.489 RESID 19 (K): N 118.817 118.817 118.788 0.029 RESID 19 (K): HA 4.078 4.078 3.998 0.080 RESID 19 (K): C 178.049 178.049 177.445 0.604 RESID 19 (K): CA 59.731 59.731 58.933 0.798 RESID 19 (K): CB 32.523 32.523 32.141 0.382 RESID 19 (K): H 8.299 8.299 8.448 -0.149 RESID 20 (A): N 119.656 119.656 119.566 0.090 RESID 20 (A): HA 4.347 4.347 4.351 -0.004 RESID 20 (A): C 178.532 178.532 177.464 1.068 RESID 20 (A): CA 52.853 52.853 52.658 0.195 RESID 20 (A): CB 18.832 18.832 19.623 -0.791 RESID 20 (A): H 7.425 7.425 7.680 -0.255 RESID 21 (L): N 118.594 118.594 117.079 1.515 RESID 21 (L): HA 4.297 4.297 4.876 -0.579 RESID 21 (L): C 177.784 177.784 176.306 1.478 RESID 21 (L): CA 55.750 55.750 54.129 1.621 RESID 21 (L): CB 42.898 42.898 43.565 -0.667 RESID 21 (L): H 7.508 7.508 7.657 -0.149 RESID 22 (G): N 106.650 106.650 103.979 2.671 RESID 22 (G): C 173.605 173.605 173.177 0.428 RESID 22 (G): CA 45.330 45.330 44.594 0.736 RESID 22 (G): H 7.814 7.814 8.116 -0.302 RESID 23 (G): N 108.011 108.011 109.255 -1.244 RESID 23 (G): C 174.061 174.061 173.391 0.670 RESID 23 (G): CA 44.772 44.772 45.330 -0.558 RESID 23 (G): H 8.139 8.139 8.551 -0.412 RESID 24 (G): N 107.826 107.826 108.989 -1.163 RESID 24 (G): C 175.046 175.046 175.105 -0.059 RESID 24 (G): CA 44.422 44.422 44.776 -0.354 RESID 24 (G): H 8.497 8.497 7.778 0.719 RESID 25 (G): N 108.830 108.830 109.543 -0.713 RESID 25 (G): C 176.272 176.272 176.036 0.236 RESID 25 (G): CA 47.101 47.101 46.157 0.944 RESID 25 (G): H 8.616 8.616 8.522 0.094 RESID 26 (R): N 123.109 123.109 121.461 1.648 RESID 26 (R): HA 4.283 4.283 4.085 0.198 RESID 26 (R): C 177.848 177.848 177.947 -0.099 RESID 26 (R): CA 57.663 57.663 58.219 -0.556 RESID 26 (R): CB 29.811 29.811 28.841 0.970 RESID 26 (R): H 8.770 8.770 8.697 0.073 RESID 27 (I): N 118.104 118.104 119.230 -1.126 RESID 27 (I): HA 3.787 3.787 3.753 0.034 RESID 27 (I): C 177.473 177.473 177.806 -0.333 RESID 27 (I): CA 63.036 63.036 64.317 -1.281 RESID 27 (I): CB 36.664 36.664 37.578 -0.914 RESID 27 (I): H 7.708 7.708 7.603 0.105 RESID 28 (E): N 119.934 119.934 119.944 -0.010 RESID 28 (E): HA 3.954 3.954 3.939 0.015 RESID 28 (E): C 179.514 179.514 178.391 1.123 RESID 28 (E): CA 59.450 59.450 59.791 -0.341 RESID 28 (E): CB 29.600 29.600 29.311 0.289 RESID 28 (E): H 7.872 7.872 7.954 -0.082 RESID 29 (E): N 118.134 118.134 119.581 -1.447 RESID 29 (E): HA 4.028 4.028 4.101 -0.073 RESID 29 (E): C 179.182 179.182 179.251 -0.069 RESID 29 (E): CA 59.173 59.173 59.085 0.088 RESID 29 (E): CB 29.503 29.503 29.463 0.040 RESID 29 (E): H 8.166 8.166 7.752 0.414 RESID 30 (L): N 120.242 120.242 117.911 2.331 RESID 30 (L): HA 4.028 4.028 4.140 -0.112 RESID 30 (L): C 178.796 178.796 178.677 0.119 RESID 30 (L): CA 57.654 57.654 56.503 1.151 RESID 30 (L): CB 41.629 41.629 41.856 -0.227 RESID 30 (L): H 7.695 7.695 7.529 0.166 RESID 31 (K): N 120.506 120.506 120.522 -0.016 RESID 31 (K): HA 3.532 3.532 4.050 -0.518 RESID 31 (K): C 178.919 178.919 178.292 0.627 RESID 31 (K): CA 60.240 60.240 59.347 0.893 RESID 31 (K): CB 32.015 32.015 32.289 -0.274 RESID 31 (K): H 8.561 8.561 7.700 0.861 RESID 32 (K): N 118.566 118.566 118.421 0.145 RESID 32 (K): C 179.392 179.392 179.289 0.103 RESID 32 (K): CA 59.356 59.356 59.490 -0.134 RESID 32 (K): CB 32.117 32.117 32.392 -0.275 RESID 32 (K): H 7.699 7.699 7.558 0.141 RESID 33 (K): N 118.964 118.964 118.171 0.793 RESID 33 (K): HA 4.117 4.117 4.248 -0.131 RESID 33 (K): C 178.355 178.355 178.493 -0.138 RESID 33 (K): CA 58.633 58.633 58.662 -0.029 RESID 33 (K): CB 31.904 31.904 32.341 -0.437 RESID 33 (K): H 7.752 7.752 7.630 0.122 RESID 34 (C): N 119.956 119.956 119.509 0.447 RESID 34 (C): HA 3.967 3.967 4.116 -0.149 RESID 34 (C): C 175.521 175.521 176.626 -1.105 RESID 34 (C): CA 60.987 60.987 63.118 -2.131 RESID 34 (C): CB 36.600 36.600 26.668 9.932 RESID 34 (C): H 8.393 8.393 7.770 0.623 RESID 35 (E): N 120.327 120.327 119.408 0.919 RESID 35 (E): HA 3.891 3.891 3.942 -0.051 RESID 35 (E): C 179.684 179.684 178.576 1.108 RESID 35 (E): CA 60.059 60.059 59.285 0.774 RESID 35 (E): CB 29.718 29.718 28.595 1.123 RESID 35 (E): H 8.558 8.558 7.917 0.641 RESID 36 (E): N 120.190 120.190 119.773 0.417 RESID 36 (E): HA 4.051 4.051 4.048 0.003 RESID 36 (E): C 179.408 179.408 178.850 0.558 RESID 36 (E): CA 59.148 59.148 58.865 0.283 RESID 36 (E): CB 29.766 29.766 29.845 -0.079 RESID 36 (E): H 8.038 8.038 7.638 0.400 RESID 37 (L): N 121.102 121.102 120.407 0.695 RESID 37 (L): HA 4.079 4.079 4.097 -0.018 RESID 37 (L): C 178.279 178.279 178.356 -0.077 RESID 37 (L): CA 57.803 57.803 57.970 -0.167 RESID 37 (L): CB 41.502 41.502 41.773 -0.272 RESID 37 (L): H 8.065 8.065 7.453 0.612 RESID 38 (K): N 119.980 119.980 118.413 1.567 RESID 38 (K): HA 3.851 3.851 3.941 -0.090 RESID 38 (K): C 178.919 178.919 179.186 -0.267 RESID 38 (K): CA 60.794 60.794 59.795 0.999 RESID 38 (K): CB 32.863 32.863 32.192 0.671 RESID 38 (K): H 8.741 8.741 7.612 1.129 RESID 39 (K): N 118.307 118.307 118.053 0.254 RESID 39 (K): HA 4.125 4.125 3.990 0.135 RESID 39 (K): C 178.622 178.622 178.554 0.068 RESID 39 (K): CA 58.993 58.993 59.142 -0.149 RESID 39 (K): CB 32.097 32.097 31.893 0.204 RESID 39 (K): H 7.584 7.584 7.739 -0.155 RESID 40 (K): N 118.826 118.826 119.674 -0.848 RESID 40 (K): HA 4.069 4.069 4.161 -0.092 RESID 40 (K): C 179.802 179.802 178.845 0.957 RESID 40 (K): CA 59.322 59.322 58.723 0.599 RESID 40 (K): CB 32.505 32.505 32.189 0.316 RESID 40 (K): H 7.945 7.945 7.383 0.562 RESID 41 (I): N 118.958 118.958 119.389 -0.431 RESID 41 (I): HA 3.659 3.659 3.821 -0.162 RESID 41 (I): C 178.146 178.146 177.697 0.449 RESID 41 (I): CA 65.037 65.037 64.138 0.899 RESID 41 (I): CB 37.950 37.950 37.767 0.183 RESID 41 (I): H 8.369 8.369 8.090 0.279 RESID 42 (E): N 120.331 120.331 118.826 1.505 RESID 42 (E): HA 4.094 4.094 4.048 0.046 RESID 42 (E): C 178.697 178.697 177.875 0.822 RESID 42 (E): CA 58.927 58.927 58.992 -0.065 RESID 42 (E): CB 29.399 29.399 29.615 -0.216 RESID 42 (E): H 7.805 7.805 7.725 0.080 RESID 43 (E): N 117.120 117.120 116.625 0.495 RESID 43 (E): HA 4.291 4.291 4.227 0.064 RESID 43 (E): C 177.551 177.551 177.500 0.051 RESID 43 (E): CA 56.800 56.800 56.857 -0.057 RESID 43 (E): CB 29.931 29.931 29.793 0.138 RESID 43 (E): H 7.701 7.701 7.518 0.183 RESID 44 (L): N 120.940 120.940 121.183 -0.243 RESID 44 (L): HA 4.251 4.251 4.073 0.178 RESID 44 (L): C 178.596 178.596 177.497 1.099 RESID 44 (L): CA 56.448 56.448 55.494 0.954 RESID 44 (L): CB 42.519 42.519 42.565 -0.046 RESID 44 (L): H 7.581 7.581 7.369 0.212 RESID 45 (G): N 108.689 108.689 109.799 -1.110 RESID 45 (G): C 174.853 174.853 174.233 0.620 RESID 45 (G): CA 46.233 46.233 45.105 1.129 RESID 45 (G): H 8.232 8.232 8.573 -0.341 RESID 46 (G): N 108.029 108.029 108.454 -0.425 RESID 46 (G): C 174.351 174.351 173.911 0.440 RESID 46 (G): CA 45.105 45.105 45.499 -0.394 RESID 46 (G): H 8.176 8.176 8.055 0.121 RESID 47 (G): N 108.183 108.183 110.474 -2.291 RESID 47 (G): C 174.671 174.671 174.929 -0.258 RESID 47 (G): CA 45.254 45.254 44.204 1.050 RESID 47 (G): H 8.290 8.290 7.881 0.409 RESID 48 (G): N 108.616 108.616 111.077 -2.461 RESID 48 (G): C 174.321 174.321 175.409 -1.088 RESID 48 (G): CA 45.192 45.192 45.384 -0.192 RESID 48 (G): H 8.027 8.027 8.373 -0.346 RESID 49 (E): N 121.057 121.057 122.741 -1.684 RESID 49 (E): HA 4.425 4.425 4.234 0.191 RESID 49 (E): C 177.072 177.072 177.724 -0.652 RESID 49 (E): CA 56.330 56.330 58.229 -1.899 RESID 49 (E): CB 29.602 29.602 29.703 -0.102 RESID 49 (E): H 8.486 8.486 8.518 -0.032 RESID 50 (V): N 122.122 122.122 118.906 3.216 RESID 50 (V): HA 3.792 3.792 3.773 0.019 RESID 50 (V): C 176.774 176.774 177.663 -0.889 RESID 50 (V): CA 64.864 64.864 64.534 0.330 RESID 50 (V): CB 32.179 32.179 30.982 1.197 RESID 50 (V): H 8.095 8.095 7.952 0.143 RESID 51 (K): N 120.602 120.602 118.915 1.687 RESID 51 (K): HA 4.195 4.195 4.139 0.056 RESID 51 (K): C 178.530 178.530 178.407 0.123 RESID 51 (K): CA 59.348 59.348 58.951 0.397 RESID 51 (K): CB 32.265 32.265 32.267 -0.001 RESID 51 (K): H 8.268 8.268 7.690 0.578 RESID 52 (K): N 117.547 117.547 119.896 -2.349 RESID 52 (K): HA 4.162 4.162 4.194 -0.032 RESID 52 (K): C 179.132 179.132 178.776 0.356 RESID 52 (K): CA 58.811 58.811 58.167 0.644 RESID 52 (K): CB 32.054 32.054 32.036 0.018 RESID 52 (K): H 7.595 7.595 7.403 0.192 RESID 53 (V): N 119.190 119.190 119.183 0.007 RESID 53 (V): HA 3.767 3.767 3.872 -0.105 RESID 53 (V): C 177.933 177.933 178.019 -0.086 RESID 53 (V): CA 66.065 66.065 66.280 -0.215 RESID 53 (V): CB 31.248 31.248 31.140 0.108 RESID 53 (V): H 7.597 7.597 7.552 0.045 RESID 54 (E): N 120.226 120.226 118.935 1.291 RESID 54 (E): HA 3.833 3.833 3.998 -0.165 RESID 54 (E): C 179.352 179.352 178.736 0.616 RESID 54 (E): CA 59.153 59.153 59.711 -0.557 RESID 54 (E): CB 29.224 29.224 29.261 -0.037 RESID 54 (E): H 8.609 8.609 7.710 0.899 RESID 55 (E): N 119.148 119.148 118.964 0.184 RESID 55 (E): HA 4.084 4.084 4.116 -0.032 RESID 55 (E): C 179.084 179.084 178.775 0.309 RESID 55 (E): CA 59.295 59.295 59.051 0.244 RESID 55 (E): CB 29.361 29.361 29.645 -0.284 RESID 55 (E): H 7.713 7.713 7.797 -0.084 RESID 56 (E): N 120.301 120.301 119.007 1.294 RESID 56 (E): HA 4.079 4.079 4.111 -0.032 RESID 56 (E): C 179.773 179.773 179.202 0.571 RESID 56 (E): CA 59.528 59.528 59.209 0.320 RESID 56 (E): CB 30.162 30.162 29.591 0.571 RESID 56 (E): H 7.899 7.899 7.577 0.322 RESID 57 (V): N 121.536 121.536 118.343 3.193 RESID 57 (V): HA 3.540 3.540 3.849 -0.309 RESID 57 (V): C 176.984 176.984 177.494 -0.510 RESID 57 (V): CA 66.734 66.734 64.667 2.067 RESID 57 (V): CB 31.425 31.425 30.602 0.824 RESID 57 (V): H 8.652 8.652 7.536 1.116 RESID 58 (K): N 120.219 120.219 119.710 0.509 RESID 58 (K): HA 4.199 4.199 4.018 0.181 RESID 58 (K): C 178.972 178.972 178.589 0.383 RESID 58 (K): CA 59.357 59.357 58.794 0.563 RESID 58 (K): CB 32.186 32.186 32.042 0.144 RESID 58 (K): H 7.791 7.791 7.405 0.386 RESID 59 (K): N 118.252 118.252 119.882 -1.630 RESID 59 (K): HA 4.069 4.069 4.153 -0.084 RESID 59 (K): C 179.180 179.180 178.816 0.364 RESID 59 (K): CA 59.285 59.285 58.920 0.365 RESID 59 (K): CB 32.345 32.345 32.454 -0.109 RESID 59 (K): H 7.849 7.849 7.505 0.344 RESID 60 (L): N 121.243 121.243 119.664 1.579 RESID 60 (L): HA 4.242 4.242 4.140 0.102 RESID 60 (L): C 178.413 178.413 178.115 0.298 RESID 60 (L): CA 57.798 57.798 57.163 0.635 RESID 60 (L): CB 41.150 41.150 42.168 -1.018 RESID 60 (L): H 7.825 7.825 7.548 0.277 RESID 61 (E): N 118.844 118.844 120.149 -1.305 RESID 61 (E): HA 3.800 3.800 3.924 -0.124 RESID 61 (E): C 179.078 179.078 178.525 0.553 RESID 61 (E): CA 60.104 60.104 59.829 0.275 RESID 61 (E): CB 29.864 29.864 29.662 0.202 RESID 61 (E): H 8.582 8.582 7.730 0.852 RESID 62 (E): N 117.659 117.659 118.694 -1.035 RESID 62 (E): HA 3.990 3.990 4.038 -0.048 RESID 62 (E): C 178.847 178.847 178.897 -0.050 RESID 62 (E): CA 59.067 59.067 58.968 0.099 RESID 62 (E): CB 29.440 29.440 29.666 -0.226 RESID 62 (E): H 8.032 8.032 7.612 0.420 RESID 63 (E): N 119.290 119.290 119.479 -0.189 RESID 63 (E): HA 4.012 4.012 4.090 -0.078 RESID 63 (E): C 179.784 179.784 179.415 0.369 RESID 63 (E): CA 59.300 59.300 59.163 0.137 RESID 63 (E): CB 29.728 29.728 29.438 0.290 RESID 63 (E): H 7.958 7.958 7.443 0.515 RESID 64 (I): N 118.453 118.453 119.579 -1.126 RESID 64 (I): HA 3.711 3.711 3.767 -0.056 RESID 64 (I): C 177.655 177.655 177.895 -0.240 RESID 64 (I): CA 64.256 64.256 64.201 0.055 RESID 64 (I): CB 38.002 38.002 37.643 0.359 RESID 64 (I): H 8.160 8.160 7.593 0.567 RESID 65 (K): N 118.871 118.871 119.063 -0.192 RESID 65 (K): HA 4.111 4.111 4.074 0.037 RESID 65 (K): C 177.076 177.076 177.943 -0.867 RESID 65 (K): CA 58.421 58.421 58.767 -0.346 RESID 65 (K): CB 32.639 32.639 32.270 0.369 RESID 65 (K): H 7.664 7.664 7.735 -0.071 RESID 66 (K): N 116.944 116.944 117.892 -0.948 RESID 66 (K): HA 4.320 4.320 4.118 0.202 RESID 66 (K): C 175.897 175.897 177.853 -1.956 RESID 66 (K): CA 56.352 56.352 58.093 -1.740 RESID 66 (K): CB 33.024 33.024 33.040 -0.016 RESID 66 (K): H 7.246 7.246 7.770 -0.524 N HA C CA CB H RESID 4 (V): -2.500 -0.124 -0.084 0.579 0.522 -0.086 RESID 5 (K): 0.942 -0.106 -0.225 -0.543 -0.312 -0.636 RESID 6 (A): 0.163 -0.047 1.808 0.703 -0.285 -0.214 RESID 7 (L): -0.880 0.184 -0.165 0.326 -0.039 -0.018 RESID 8 (E): 2.058 -0.140 1.026 0.145 0.323 0.583 RESID 9 (E): 0.064 -0.102 1.009 0.700 0.281 0.141 RESID 10 (K): 1.208 0.018 0.509 0.077 -0.403 0.564 RESID 11 (V): 1.721 0.103 -0.285 0.988 -0.127 0.920 RESID 12 (K): 3.055 0.135 0.474 -0.181 0.246 0.318 RESID 13 (A): -0.472 -0.293 2.159 1.066 -0.838 0.046 RESID 14 (L): 0.396 0.046 -0.319 0.666 -0.462 0.540 RESID 15 (E): 1.408 -0.322 -0.510 -0.009 -0.726 0.866 RESID 16 (E): -2.510 -0.026 0.203 0.406 -0.220 -0.369 RESID 17 (K): 0.004 -0.036 0.557 0.099 0.116 0.142 RESID 18 (V): -0.778 -0.053 0.281 0.032 -0.137 1.489 RESID 19 (K): 0.029 0.080 0.604 0.798 0.382 -0.149 RESID 20 (A): 0.090 -0.004 1.068 0.195 -0.791 -0.255 RESID 21 (L): 1.515 -0.579 1.478 1.621 -0.667 -0.149 RESID 22 (G): 2.671 ----- 0.428 0.736 ----- -0.302 RESID 23 (G): -1.244 ----- 0.670 -0.558 ----- -0.412 RESID 24 (G): -1.163 ----- -0.059 -0.354 ----- 0.719 RESID 25 (G): -0.713 ----- 0.236 0.944 ----- 0.094 RESID 26 (R): 1.648 0.198 -0.099 -0.556 0.970 0.073 RESID 27 (I): -1.126 0.034 -0.333 -1.281 -0.914 0.105 RESID 28 (E): -0.010 0.015 1.123 -0.341 0.289 -0.082 RESID 29 (E): -1.447 -0.073 -0.069 0.088 0.040 0.414 RESID 30 (L): 2.331 -0.112 0.119 1.151 -0.227 0.166 RESID 31 (K): -0.016 -0.518 0.627 0.893 -0.274 0.861 RESID 32 (K): 0.145 ----- 0.103 -0.134 -0.275 0.141 RESID 33 (K): 0.793 -0.131 -0.138 -0.029 -0.437 0.122 RESID 34 (C): 0.447 -0.149 -1.105 -2.131 9.932 0.623 RESID 35 (E): 0.919 -0.051 1.108 0.774 1.123 0.641 RESID 36 (E): 0.417 0.003 0.558 0.283 -0.079 0.400 RESID 37 (L): 0.695 -0.018 -0.077 -0.167 -0.272 0.612 RESID 38 (K): 1.567 -0.090 -0.267 0.999 0.671 1.129 RESID 39 (K): 0.254 0.135 0.068 -0.149 0.204 -0.155 RESID 40 (K): -0.848 -0.092 0.957 0.599 0.316 0.562 RESID 41 (I): -0.431 -0.162 0.449 0.899 0.183 0.279 RESID 42 (E): 1.505 0.046 0.822 -0.065 -0.216 0.080 RESID 43 (E): 0.495 0.064 0.051 -0.057 0.138 0.183 RESID 44 (L): -0.243 0.178 1.099 0.954 -0.046 0.212 RESID 45 (G): -1.110 ----- 0.620 1.129 ----- -0.341 RESID 46 (G): -0.425 ----- 0.440 -0.394 ----- 0.121 RESID 47 (G): -2.291 ----- -0.258 1.050 ----- 0.409 RESID 48 (G): -2.461 ----- -1.088 -0.192 ----- -0.346 RESID 49 (E): -1.684 0.191 -0.652 -1.899 -0.102 -0.032 RESID 50 (V): 3.216 0.019 -0.889 0.330 1.197 0.143 RESID 51 (K): 1.687 0.056 0.123 0.397 -0.001 0.578 RESID 52 (K): -2.349 -0.032 0.356 0.644 0.018 0.192 RESID 53 (V): 0.007 -0.105 -0.086 -0.215 0.108 0.045 RESID 54 (E): 1.291 -0.165 0.616 -0.557 -0.037 0.899 RESID 55 (E): 0.184 -0.032 0.309 0.244 -0.284 -0.084 RESID 56 (E): 1.294 -0.032 0.571 0.320 0.571 0.322 RESID 57 (V): 3.193 -0.309 -0.510 2.067 0.824 1.116 RESID 58 (K): 0.509 0.181 0.383 0.563 0.144 0.386 RESID 59 (K): -1.630 -0.084 0.364 0.365 -0.109 0.344 RESID 60 (L): 1.579 0.102 0.298 0.635 -1.018 0.277 RESID 61 (E): -1.305 -0.124 0.553 0.275 0.202 0.852 RESID 62 (E): -1.035 -0.048 -0.050 0.099 -0.226 0.420 RESID 63 (E): -0.189 -0.078 0.369 0.137 0.290 0.515 RESID 64 (I): -1.126 -0.056 -0.240 0.055 0.359 0.567 RESID 65 (K): -0.192 0.037 -0.867 -0.346 0.369 -0.071 RESID 66 (K): -0.948 0.202 -1.956 -1.740 -0.016 -0.524 DATA CS_STAT_INFO N RMS: 1.415 ppm Count: 63 Average Difference: -0.133 +/- 1.420 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 71 Average Difference: -0.009 +/- 0.202 ppm DATA CS_STAT_INFO C RMS: 0.749 ppm Count: 64 Average Difference: -0.249 +/- 0.712 ppm DATA CS_STAT_INFO CA RMS: 0.782 ppm Count: 64 Average Difference: -0.222 +/- 0.756 ppm DATA CS_STAT_INFO CB RMS: 1.406 ppm Count: 56 Average Difference: -0.179 +/- 1.407 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 64 Average Difference: -0.243 +/- 0.436 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.246 4.246 4.328 -0.082 RESID 3 (R): C 178.379 178.379 176.458 1.921 RESID 3 (R): CA 58.367 58.367 56.950 1.417 RESID 3 (R): CB 30.691 30.691 31.350 -0.659 RESID 3 (R): H 7.905 7.905 8.632 -0.727 RESID 4 (V): N 118.966 118.966 119.834 -0.868 RESID 4 (V): HA 3.803 3.803 3.945 -0.142 RESID 4 (V): C 176.968 176.968 176.999 -0.031 RESID 4 (V): CA 65.441 65.441 64.290 1.151 RESID 4 (V): CB 31.710 31.710 31.452 0.258 RESID 4 (V): H 8.070 8.070 8.364 -0.294 RESID 5 (K): N 122.058 122.058 120.904 1.154 RESID 5 (K): HA 4.154 4.154 4.025 0.129 RESID 5 (K): C 178.553 178.553 178.388 0.165 RESID 5 (K): CA 58.712 58.712 59.531 -0.819 RESID 5 (K): CB 31.788 31.788 32.305 -0.517 RESID 5 (K): H 7.798 7.798 8.290 -0.492 RESID 6 (A): N 119.955 119.955 120.294 -0.339 RESID 6 (A): HA 4.198 4.198 4.213 -0.015 RESID 6 (A): C 180.974 180.974 179.365 1.609 RESID 6 (A): CA 54.850 54.850 54.098 0.752 RESID 6 (A): CB 17.995 17.995 18.279 -0.284 RESID 6 (A): H 7.928 7.928 8.068 -0.140 RESID 7 (L): N 119.211 119.211 119.334 -0.123 RESID 7 (L): HA 4.124 4.124 3.958 0.166 RESID 7 (L): C 178.353 178.353 178.568 -0.215 RESID 7 (L): CA 57.658 57.658 57.223 0.435 RESID 7 (L): CB 41.971 41.971 41.981 -0.010 RESID 7 (L): H 7.594 7.594 7.369 0.225 RESID 8 (E): N 120.258 120.258 118.094 2.164 RESID 8 (E): HA 3.846 3.846 3.997 -0.151 RESID 8 (E): C 179.546 179.546 178.536 1.010 RESID 8 (E): CA 60.006 60.006 59.728 0.278 RESID 8 (E): CB 29.683 29.683 29.468 0.215 RESID 8 (E): H 8.382 8.382 7.779 0.603 RESID 9 (E): N 118.584 118.584 118.710 -0.126 RESID 9 (E): HA 4.039 4.039 4.143 -0.104 RESID 9 (E): C 179.635 179.635 178.692 0.943 RESID 9 (E): CA 59.235 59.235 58.548 0.687 RESID 9 (E): CB 29.358 29.358 29.015 0.343 RESID 9 (E): H 7.908 7.908 7.660 0.248 RESID 10 (K): N 120.956 120.956 120.268 0.688 RESID 10 (K): HA 4.190 4.190 4.111 0.079 RESID 10 (K): C 179.395 179.395 178.934 0.461 RESID 10 (K): CA 59.231 59.231 58.986 0.245 RESID 10 (K): CB 32.211 32.211 32.352 -0.141 RESID 10 (K): H 8.009 8.009 7.381 0.628 RESID 11 (V): N 119.577 119.577 118.281 1.296 RESID 11 (V): HA 3.844 3.844 3.661 0.183 RESID 11 (V): C 177.078 177.078 177.395 -0.317 RESID 11 (V): CA 66.407 66.407 66.159 0.248 RESID 11 (V): CB 31.252 31.252 31.667 -0.415 RESID 11 (V): H 8.488 8.488 7.481 1.007 RESID 12 (K): N 122.864 122.864 119.633 3.231 RESID 12 (K): HA 4.189 4.189 3.981 0.208 RESID 12 (K): C 178.755 178.755 178.404 0.351 RESID 12 (K): CA 59.375 59.375 59.633 -0.258 RESID 12 (K): CB 31.991 31.991 32.333 -0.342 RESID 12 (K): H 7.944 7.944 7.584 0.360 RESID 13 (A): N 121.202 121.202 120.601 0.601 RESID 13 (A): HA 4.209 4.209 4.270 -0.061 RESID 13 (A): C 181.060 181.060 179.222 1.838 RESID 13 (A): CA 54.710 54.710 54.232 0.478 RESID 13 (A): CB 17.861 17.861 18.477 -0.617 RESID 13 (A): H 7.563 7.563 7.451 0.112 RESID 14 (L): N 120.014 120.014 119.676 0.338 RESID 14 (L): HA 4.072 4.072 4.009 0.063 RESID 14 (L): C 177.862 177.862 178.183 -0.321 RESID 14 (L): CA 57.864 57.864 57.269 0.595 RESID 14 (L): CB 41.539 41.539 42.005 -0.466 RESID 14 (L): H 8.087 8.087 7.532 0.555 RESID 15 (E): N 121.644 121.644 120.158 1.486 RESID 15 (E): HA 3.692 3.692 4.025 -0.333 RESID 15 (E): C 177.819 177.819 178.309 -0.490 RESID 15 (E): CA 59.239 59.239 59.168 0.071 RESID 15 (E): CB 28.865 28.865 29.619 -0.754 RESID 15 (E): H 8.542 8.542 7.669 0.873 RESID 16 (E): N 116.016 116.016 118.472 -2.456 RESID 16 (E): HA 3.955 3.955 3.991 -0.036 RESID 16 (E): C 179.159 179.159 178.766 0.393 RESID 16 (E): CA 59.324 59.324 59.013 0.311 RESID 16 (E): CB 29.060 29.060 29.302 -0.242 RESID 16 (E): H 7.492 7.492 7.864 -0.372 RESID 17 (K): N 118.546 118.546 118.044 0.502 RESID 17 (K): HA 4.117 4.117 4.164 -0.047 RESID 17 (K): C 178.976 178.976 178.778 0.198 RESID 17 (K): CA 58.837 58.837 58.906 -0.069 RESID 17 (K): CB 32.538 32.538 32.627 -0.089 RESID 17 (K): H 7.720 7.720 7.461 0.259 RESID 18 (V): N 118.376 118.376 119.581 -1.205 RESID 18 (V): HA 3.711 3.711 3.667 0.044 RESID 18 (V): C 178.765 178.765 177.813 0.952 RESID 18 (V): CA 66.237 66.237 66.002 0.235 RESID 18 (V): CB 31.682 31.682 31.073 0.609 RESID 18 (V): H 8.754 8.754 7.418 1.336 RESID 19 (K): N 118.817 118.817 119.399 -0.582 RESID 19 (K): HA 4.078 4.078 4.010 0.068 RESID 19 (K): C 178.049 178.049 178.177 -0.128 RESID 19 (K): CA 59.731 59.731 59.317 0.414 RESID 19 (K): CB 32.523 32.523 32.109 0.414 RESID 19 (K): H 8.299 8.299 8.561 -0.262 RESID 20 (A): N 119.656 119.656 119.807 -0.151 RESID 20 (A): HA 4.347 4.347 4.339 0.008 RESID 20 (A): C 178.532 178.532 178.433 0.099 RESID 20 (A): CA 52.853 52.853 53.615 -0.762 RESID 20 (A): CB 18.832 18.832 18.896 -0.064 RESID 20 (A): H 7.425 7.425 7.675 -0.250 RESID 21 (L): N 118.594 118.594 116.198 2.396 RESID 21 (L): HA 4.297 4.297 4.633 -0.336 RESID 21 (L): C 177.784 177.784 177.976 -0.192 RESID 21 (L): CA 55.750 55.750 55.026 0.724 RESID 21 (L): CB 42.898 42.898 43.234 -0.336 RESID 21 (L): H 7.508 7.508 7.732 -0.224 RESID 22 (G): N 106.650 106.650 108.440 -1.790 RESID 22 (G): C 173.605 173.605 173.305 0.300 RESID 22 (G): CA 45.330 45.330 44.494 0.836 RESID 22 (G): H 7.814 7.814 8.201 -0.387 RESID 23 (G): N 108.011 108.011 107.297 0.714 RESID 23 (G): C 174.061 174.061 172.739 1.322 RESID 23 (G): CA 44.772 44.772 44.598 0.174 RESID 23 (G): H 8.139 8.139 8.122 0.017 RESID 24 (G): N 107.826 107.826 108.240 -0.414 RESID 24 (G): C 175.046 175.046 174.240 0.806 RESID 24 (G): CA 44.422 44.422 45.209 -0.787 RESID 24 (G): H 8.497 8.497 8.151 0.346 RESID 25 (G): N 108.830 108.830 112.114 -3.284 RESID 25 (G): C 176.272 176.272 175.669 0.603 RESID 25 (G): CA 47.101 47.101 45.962 1.139 RESID 25 (G): H 8.616 8.616 8.564 0.052 RESID 26 (R): N 123.109 123.109 124.239 -1.130 RESID 26 (R): HA 4.283 4.283 4.075 0.208 RESID 26 (R): C 177.848 177.848 177.601 0.247 RESID 26 (R): CA 57.663 57.663 58.316 -0.653 RESID 26 (R): CB 29.811 29.811 29.177 0.634 RESID 26 (R): H 8.770 8.770 8.645 0.125 RESID 27 (I): N 118.104 118.104 119.303 -1.199 RESID 27 (I): HA 3.787 3.787 3.763 0.024 RESID 27 (I): C 177.473 177.473 177.734 -0.261 RESID 27 (I): CA 63.036 63.036 64.436 -1.400 RESID 27 (I): CB 36.664 36.664 37.704 -1.040 RESID 27 (I): H 7.708 7.708 7.570 0.138 RESID 28 (E): N 119.934 119.934 119.914 0.020 RESID 28 (E): HA 3.954 3.954 3.908 0.046 RESID 28 (E): C 179.514 179.514 178.597 0.917 RESID 28 (E): CA 59.450 59.450 59.762 -0.312 RESID 28 (E): CB 29.600 29.600 29.340 0.260 RESID 28 (E): H 7.872 7.872 8.091 -0.219 RESID 29 (E): N 118.134 118.134 119.357 -1.223 RESID 29 (E): HA 4.028 4.028 4.083 -0.055 RESID 29 (E): C 179.182 179.182 179.160 0.022 RESID 29 (E): CA 59.173 59.173 59.080 0.093 RESID 29 (E): CB 29.503 29.503 29.433 0.070 RESID 29 (E): H 8.166 8.166 7.691 0.475 RESID 30 (L): N 120.242 120.242 117.586 2.656 RESID 30 (L): HA 4.028 4.028 4.189 -0.161 RESID 30 (L): C 178.796 178.796 178.688 0.108 RESID 30 (L): CA 57.654 57.654 56.268 1.386 RESID 30 (L): CB 41.629 41.629 41.864 -0.235 RESID 30 (L): H 7.695 7.695 7.451 0.244 RESID 31 (K): N 120.506 120.506 120.761 -0.255 RESID 31 (K): HA 3.532 3.532 4.034 -0.502 RESID 31 (K): C 178.919 178.919 178.345 0.574 RESID 31 (K): CA 60.240 60.240 59.437 0.803 RESID 31 (K): CB 32.015 32.015 32.283 -0.268 RESID 31 (K): H 8.561 8.561 7.938 0.623 RESID 32 (K): N 118.566 118.566 118.686 -0.120 RESID 32 (K): C 179.392 179.392 179.010 0.382 RESID 32 (K): CA 59.356 59.356 59.859 -0.504 RESID 32 (K): CB 32.117 32.117 32.340 -0.223 RESID 32 (K): H 7.699 7.699 7.563 0.136 RESID 33 (K): N 118.964 118.964 117.963 1.001 RESID 33 (K): HA 4.117 4.117 4.080 0.037 RESID 33 (K): C 178.355 178.355 178.679 -0.324 RESID 33 (K): CA 58.633 58.633 58.916 -0.283 RESID 33 (K): CB 31.904 31.904 32.295 -0.391 RESID 33 (K): H 7.752 7.752 7.666 0.086 RESID 34 (C): N 119.956 119.956 118.822 1.134 RESID 34 (C): HA 3.967 3.967 4.082 -0.115 RESID 34 (C): C 175.521 175.521 176.776 -1.255 RESID 34 (C): CA 60.987 60.987 63.036 -2.049 RESID 34 (C): CB 36.600 36.600 26.461 10.139 RESID 34 (C): H 8.393 8.393 7.734 0.659 RESID 35 (E): N 120.327 120.327 120.066 0.261 RESID 35 (E): HA 3.891 3.891 3.922 -0.031 RESID 35 (E): C 179.684 179.684 178.730 0.954 RESID 35 (E): CA 60.059 60.059 59.119 0.940 RESID 35 (E): CB 29.718 29.718 28.674 1.044 RESID 35 (E): H 8.558 8.558 7.755 0.803 RESID 36 (E): N 120.190 120.190 120.021 0.169 RESID 36 (E): HA 4.051 4.051 3.976 0.075 RESID 36 (E): C 179.408 179.408 178.999 0.409 RESID 36 (E): CA 59.148 59.148 58.885 0.263 RESID 36 (E): CB 29.766 29.766 29.755 0.011 RESID 36 (E): H 8.038 8.038 7.607 0.431 RESID 37 (L): N 121.102 121.102 119.610 1.492 RESID 37 (L): HA 4.079 4.079 4.195 -0.116 RESID 37 (L): C 178.279 178.279 178.415 -0.136 RESID 37 (L): CA 57.803 57.803 57.247 0.556 RESID 37 (L): CB 41.502 41.502 41.731 -0.229 RESID 37 (L): H 8.065 8.065 7.565 0.500 RESID 38 (K): N 119.980 119.980 118.889 1.091 RESID 38 (K): HA 3.851 3.851 3.963 -0.112 RESID 38 (K): C 178.919 178.919 179.172 -0.253 RESID 38 (K): CA 60.794 60.794 60.057 0.737 RESID 38 (K): CB 32.863 32.863 32.331 0.532 RESID 38 (K): H 8.741 8.741 8.070 0.670 RESID 39 (K): N 118.307 118.307 117.689 0.618 RESID 39 (K): HA 4.125 4.125 3.973 0.152 RESID 39 (K): C 178.622 178.622 178.325 0.297 RESID 39 (K): CA 58.993 58.993 59.195 -0.202 RESID 39 (K): CB 32.097 32.097 31.754 0.343 RESID 39 (K): H 7.584 7.584 7.698 -0.114 RESID 40 (K): N 118.826 118.826 119.563 -0.737 RESID 40 (K): HA 4.069 4.069 4.158 -0.089 RESID 40 (K): C 179.802 179.802 178.802 1.000 RESID 40 (K): CA 59.322 59.322 58.790 0.532 RESID 40 (K): CB 32.505 32.505 32.360 0.145 RESID 40 (K): H 7.945 7.945 7.351 0.594 RESID 41 (I): N 118.958 118.958 118.735 0.223 RESID 41 (I): HA 3.659 3.659 3.803 -0.144 RESID 41 (I): C 178.146 178.146 176.918 1.228 RESID 41 (I): CA 65.037 65.037 64.172 0.865 RESID 41 (I): CB 37.950 37.950 37.850 0.100 RESID 41 (I): H 8.369 8.369 8.036 0.333 RESID 42 (E): N 120.331 120.331 117.155 3.176 RESID 42 (E): HA 4.094 4.094 4.075 0.019 RESID 42 (E): C 178.697 178.697 177.726 0.971 RESID 42 (E): CA 58.927 58.927 58.509 0.418 RESID 42 (E): CB 29.399 29.399 30.196 -0.797 RESID 42 (E): H 7.805 7.805 7.594 0.211 RESID 43 (E): N 117.120 117.120 116.537 0.583 RESID 43 (E): HA 4.291 4.291 4.223 0.068 RESID 43 (E): C 177.551 177.551 177.516 0.035 RESID 43 (E): CA 56.800 56.800 57.041 -0.241 RESID 43 (E): CB 29.931 29.931 29.773 0.158 RESID 43 (E): H 7.701 7.701 7.652 0.049 RESID 44 (L): N 120.940 120.940 120.353 0.587 RESID 44 (L): HA 4.251 4.251 4.006 0.245 RESID 44 (L): C 178.596 178.596 177.099 1.497 RESID 44 (L): CA 56.448 56.448 55.191 1.257 RESID 44 (L): CB 42.519 42.519 42.539 -0.020 RESID 44 (L): H 7.581 7.581 7.407 0.174 RESID 45 (G): N 108.689 108.689 106.777 1.912 RESID 45 (G): C 174.853 174.853 173.928 0.925 RESID 45 (G): CA 46.233 46.233 45.228 1.005 RESID 45 (G): H 8.232 8.232 8.556 -0.324 RESID 46 (G): N 108.029 108.029 107.706 0.323 RESID 46 (G): C 174.351 174.351 174.153 0.198 RESID 46 (G): CA 45.105 45.105 44.697 0.408 RESID 46 (G): H 8.176 8.176 8.008 0.168 RESID 47 (G): N 108.183 108.183 108.735 -0.552 RESID 47 (G): C 174.671 174.671 174.478 0.193 RESID 47 (G): CA 45.254 45.254 44.883 0.371 RESID 47 (G): H 8.290 8.290 8.258 0.032 RESID 48 (G): N 108.616 108.616 110.046 -1.430 RESID 48 (G): C 174.321 174.321 174.558 -0.237 RESID 48 (G): CA 45.192 45.192 45.082 0.110 RESID 48 (G): H 8.027 8.027 8.619 -0.592 RESID 49 (E): N 121.057 121.057 120.179 0.878 RESID 49 (E): HA 4.425 4.425 4.419 0.006 RESID 49 (E): C 177.072 177.072 177.810 -0.738 RESID 49 (E): CA 56.330 56.330 56.740 -0.410 RESID 49 (E): CB 29.602 29.602 30.047 -0.445 RESID 49 (E): H 8.486 8.486 8.212 0.274 RESID 50 (V): N 122.122 122.122 120.526 1.596 RESID 50 (V): HA 3.792 3.792 3.720 0.072 RESID 50 (V): C 176.774 176.774 177.333 -0.559 RESID 50 (V): CA 64.864 64.864 65.140 -0.276 RESID 50 (V): CB 32.179 32.179 31.595 0.584 RESID 50 (V): H 8.095 8.095 8.077 0.018 RESID 51 (K): N 120.602 120.602 117.825 2.777 RESID 51 (K): HA 4.195 4.195 4.041 0.154 RESID 51 (K): C 178.530 178.530 178.727 -0.197 RESID 51 (K): CA 59.348 59.348 59.520 -0.172 RESID 51 (K): CB 32.265 32.265 31.970 0.295 RESID 51 (K): H 8.268 8.268 8.339 -0.071 RESID 52 (K): N 117.547 117.547 120.441 -2.894 RESID 52 (K): HA 4.162 4.162 4.052 0.110 RESID 52 (K): C 179.132 179.132 178.866 0.266 RESID 52 (K): CA 58.811 58.811 58.867 -0.056 RESID 52 (K): CB 32.054 32.054 31.742 0.312 RESID 52 (K): H 7.595 7.595 7.678 -0.083 RESID 53 (V): N 119.190 119.190 118.432 0.758 RESID 53 (V): HA 3.767 3.767 3.681 0.086 RESID 53 (V): C 177.933 177.933 178.306 -0.373 RESID 53 (V): CA 66.065 66.065 65.725 0.340 RESID 53 (V): CB 31.248 31.248 30.962 0.286 RESID 53 (V): H 7.597 7.597 7.586 0.011 RESID 54 (E): N 120.226 120.226 118.925 1.301 RESID 54 (E): HA 3.833 3.833 3.997 -0.164 RESID 54 (E): C 179.352 179.352 178.677 0.675 RESID 54 (E): CA 59.153 59.153 59.681 -0.528 RESID 54 (E): CB 29.224 29.224 29.321 -0.097 RESID 54 (E): H 8.609 8.609 7.641 0.968 RESID 55 (E): N 119.148 119.148 119.352 -0.204 RESID 55 (E): HA 4.084 4.084 4.100 -0.016 RESID 55 (E): C 179.084 179.084 178.805 0.279 RESID 55 (E): CA 59.295 59.295 59.090 0.205 RESID 55 (E): CB 29.361 29.361 29.634 -0.273 RESID 55 (E): H 7.713 7.713 7.796 -0.083 RESID 56 (E): N 120.301 120.301 118.815 1.486 RESID 56 (E): HA 4.079 4.079 4.146 -0.067 RESID 56 (E): C 179.773 179.773 179.258 0.515 RESID 56 (E): CA 59.528 59.528 59.174 0.354 RESID 56 (E): CB 30.162 30.162 29.805 0.357 RESID 56 (E): H 7.899 7.899 7.555 0.344 RESID 57 (V): N 121.536 121.536 119.137 2.399 RESID 57 (V): HA 3.540 3.540 3.827 -0.287 RESID 57 (V): C 176.984 176.984 177.797 -0.813 RESID 57 (V): CA 66.734 66.734 65.466 1.268 RESID 57 (V): CB 31.425 31.425 31.608 -0.183 RESID 57 (V): H 8.652 8.652 7.449 1.203 RESID 58 (K): N 120.219 120.219 119.860 0.359 RESID 58 (K): HA 4.199 4.199 4.104 0.095 RESID 58 (K): C 178.972 178.972 178.587 0.385 RESID 58 (K): CA 59.357 59.357 59.097 0.260 RESID 58 (K): CB 32.186 32.186 32.079 0.107 RESID 58 (K): H 7.791 7.791 7.432 0.359 RESID 59 (K): N 118.252 118.252 119.883 -1.631 RESID 59 (K): HA 4.069 4.069 4.146 -0.077 RESID 59 (K): C 179.180 179.180 178.578 0.602 RESID 59 (K): CA 59.285 59.285 59.101 0.184 RESID 59 (K): CB 32.345 32.345 32.175 0.170 RESID 59 (K): H 7.849 7.849 7.500 0.349 RESID 60 (L): N 121.243 121.243 119.708 1.535 RESID 60 (L): HA 4.242 4.242 4.151 0.091 RESID 60 (L): C 178.413 178.413 178.204 0.209 RESID 60 (L): CA 57.798 57.798 57.285 0.513 RESID 60 (L): CB 41.150 41.150 42.281 -1.131 RESID 60 (L): H 7.825 7.825 7.570 0.255 RESID 61 (E): N 118.844 118.844 119.861 -1.017 RESID 61 (E): HA 3.800 3.800 3.930 -0.130 RESID 61 (E): C 179.078 179.078 178.184 0.894 RESID 61 (E): CA 60.104 60.104 59.955 0.149 RESID 61 (E): CB 29.864 29.864 29.683 0.181 RESID 61 (E): H 8.582 8.582 7.784 0.798 RESID 62 (E): N 117.659 117.659 118.409 -0.750 RESID 62 (E): HA 3.990 3.990 4.107 -0.117 RESID 62 (E): C 178.847 178.847 178.927 -0.080 RESID 62 (E): CA 59.067 59.067 58.857 0.210 RESID 62 (E): CB 29.440 29.440 29.787 -0.347 RESID 62 (E): H 8.032 8.032 7.631 0.401 RESID 63 (E): N 119.290 119.290 119.800 -0.510 RESID 63 (E): HA 4.012 4.012 4.098 -0.086 RESID 63 (E): C 179.784 179.784 179.367 0.417 RESID 63 (E): CA 59.300 59.300 59.357 -0.057 RESID 63 (E): CB 29.728 29.728 29.613 0.115 RESID 63 (E): H 7.958 7.958 7.428 0.530 RESID 64 (I): N 118.453 118.453 119.348 -0.895 RESID 64 (I): HA 3.711 3.711 3.773 -0.062 RESID 64 (I): C 177.655 177.655 177.815 -0.160 RESID 64 (I): CA 64.256 64.256 64.263 -0.007 RESID 64 (I): CB 38.002 38.002 37.569 0.433 RESID 64 (I): H 8.160 8.160 7.620 0.540 RESID 65 (K): N 118.871 118.871 119.655 -0.784 RESID 65 (K): HA 4.111 4.111 4.091 0.020 RESID 65 (K): C 177.076 177.076 177.787 -0.711 RESID 65 (K): CA 58.421 58.421 58.899 -0.478 RESID 65 (K): CB 32.639 32.639 32.489 0.150 RESID 65 (K): H 7.664 7.664 7.814 -0.150 RESID 66 (K): N 116.944 116.944 117.746 -0.802 RESID 66 (K): HA 4.320 4.320 4.116 0.204 RESID 66 (K): C 175.897 175.897 177.774 -1.877 RESID 66 (K): CA 56.352 56.352 58.217 -1.865 RESID 66 (K): CB 33.024 33.024 33.060 -0.036 RESID 66 (K): H 7.246 7.246 7.875 -0.629 N HA C CA CB H RESID 4 (V): -0.868 -0.142 -0.031 1.151 0.258 -0.294 RESID 5 (K): 1.154 0.129 0.165 -0.819 -0.517 -0.492 RESID 6 (A): -0.339 -0.015 1.609 0.752 -0.284 -0.140 RESID 7 (L): -0.123 0.166 -0.215 0.435 -0.010 0.225 RESID 8 (E): 2.164 -0.151 1.010 0.278 0.215 0.603 RESID 9 (E): -0.126 -0.104 0.943 0.687 0.343 0.248 RESID 10 (K): 0.688 0.079 0.461 0.245 -0.141 0.628 RESID 11 (V): 1.296 0.183 -0.317 0.248 -0.415 1.007 RESID 12 (K): 3.231 0.208 0.351 -0.258 -0.342 0.360 RESID 13 (A): 0.601 -0.061 1.838 0.478 -0.617 0.112 RESID 14 (L): 0.338 0.063 -0.321 0.595 -0.466 0.555 RESID 15 (E): 1.486 -0.333 -0.490 0.071 -0.754 0.873 RESID 16 (E): -2.456 -0.036 0.393 0.311 -0.242 -0.372 RESID 17 (K): 0.502 -0.047 0.198 -0.069 -0.089 0.259 RESID 18 (V): -1.205 0.044 0.952 0.235 0.609 1.336 RESID 19 (K): -0.582 0.068 -0.128 0.414 0.414 -0.262 RESID 20 (A): -0.151 0.008 0.099 -0.762 -0.064 -0.250 RESID 21 (L): 2.396 -0.336 -0.192 0.724 -0.336 -0.224 RESID 22 (G): -1.790 ----- 0.300 0.836 ----- -0.387 RESID 23 (G): 0.714 ----- 1.322 0.174 ----- 0.017 RESID 24 (G): -0.414 ----- 0.806 -0.787 ----- 0.346 RESID 25 (G): -3.284 ----- 0.603 1.139 ----- 0.052 RESID 26 (R): -1.130 0.208 0.247 -0.653 0.634 0.125 RESID 27 (I): -1.199 0.024 -0.261 -1.400 -1.040 0.138 RESID 28 (E): 0.020 0.046 0.917 -0.312 0.260 -0.219 RESID 29 (E): -1.223 -0.055 0.022 0.093 0.070 0.475 RESID 30 (L): 2.656 -0.161 0.108 1.386 -0.235 0.244 RESID 31 (K): -0.255 -0.502 0.574 0.803 -0.268 0.623 RESID 32 (K): -0.120 ----- 0.382 -0.504 -0.223 0.136 RESID 33 (K): 1.001 0.037 -0.324 -0.283 -0.391 0.086 RESID 34 (C): 1.134 -0.115 -1.255 -2.049 10.139 0.659 RESID 35 (E): 0.261 -0.031 0.954 0.940 1.044 0.803 RESID 36 (E): 0.169 0.075 0.409 0.263 0.011 0.431 RESID 37 (L): 1.492 -0.116 -0.136 0.556 -0.229 0.500 RESID 38 (K): 1.091 -0.112 -0.253 0.737 0.532 0.670 RESID 39 (K): 0.618 0.152 0.297 -0.202 0.343 -0.114 RESID 40 (K): -0.737 -0.089 1.000 0.532 0.145 0.594 RESID 41 (I): 0.223 -0.144 1.228 0.865 0.100 0.333 RESID 42 (E): 3.176 0.019 0.971 0.418 -0.797 0.211 RESID 43 (E): 0.583 0.068 0.035 -0.241 0.158 0.049 RESID 44 (L): 0.587 0.245 1.497 1.257 -0.020 0.174 RESID 45 (G): 1.912 ----- 0.925 1.005 ----- -0.324 RESID 46 (G): 0.323 ----- 0.198 0.408 ----- 0.168 RESID 47 (G): -0.552 ----- 0.193 0.371 ----- 0.032 RESID 48 (G): -1.430 ----- -0.237 0.110 ----- -0.592 RESID 49 (E): 0.878 0.006 -0.738 -0.410 -0.445 0.274 RESID 50 (V): 1.596 0.072 -0.559 -0.276 0.584 0.018 RESID 51 (K): 2.777 0.154 -0.197 -0.172 0.295 -0.071 RESID 52 (K): -2.894 0.110 0.266 -0.056 0.312 -0.083 RESID 53 (V): 0.758 0.086 -0.373 0.340 0.286 0.011 RESID 54 (E): 1.301 -0.164 0.675 -0.528 -0.097 0.968 RESID 55 (E): -0.204 -0.016 0.279 0.205 -0.273 -0.083 RESID 56 (E): 1.486 -0.067 0.515 0.354 0.357 0.344 RESID 57 (V): 2.399 -0.287 -0.813 1.268 -0.183 1.203 RESID 58 (K): 0.359 0.095 0.385 0.260 0.107 0.359 RESID 59 (K): -1.631 -0.077 0.602 0.184 0.170 0.349 RESID 60 (L): 1.535 0.091 0.209 0.513 -1.131 0.255 RESID 61 (E): -1.017 -0.130 0.894 0.149 0.181 0.798 RESID 62 (E): -0.750 -0.117 -0.080 0.210 -0.347 0.401 RESID 63 (E): -0.510 -0.086 0.417 -0.057 0.115 0.530 RESID 64 (I): -0.895 -0.062 -0.160 -0.007 0.433 0.540 RESID 65 (K): -0.784 0.020 -0.711 -0.478 0.150 -0.150 RESID 66 (K): -0.802 0.204 -1.877 -1.865 -0.036 -0.629 DATA CS_STAT_INFO N RMS: 1.405 ppm Count: 63 Average Difference: -0.245 +/- 1.395 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 71 Average Difference: -0.012 +/- 0.191 ppm DATA CS_STAT_INFO C RMS: 0.746 ppm Count: 64 Average Difference: -0.273 +/- 0.700 ppm DATA CS_STAT_INFO CA RMS: 0.711 ppm Count: 64 Average Difference: -0.175 +/- 0.694 ppm DATA CS_STAT_INFO CB RMS: 1.420 ppm Count: 56 Average Difference: -0.136 +/- 1.426 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 64 Average Difference: -0.214 +/- 0.436 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.246 4.246 4.495 -0.249 RESID 3 (R): C 178.379 178.379 176.502 1.877 RESID 3 (R): CA 58.367 58.367 56.857 1.510 RESID 3 (R): CB 30.691 30.691 31.127 -0.436 RESID 3 (R): H 7.905 7.905 8.446 -0.541 RESID 4 (V): N 118.966 118.966 121.764 -2.798 RESID 4 (V): HA 3.803 3.803 3.876 -0.073 RESID 4 (V): C 176.968 176.968 177.003 -0.035 RESID 4 (V): CA 65.441 65.441 64.231 1.210 RESID 4 (V): CB 31.710 31.710 31.669 0.041 RESID 4 (V): H 8.070 8.070 8.506 -0.436 RESID 5 (K): N 122.058 122.058 119.079 2.979 RESID 5 (K): HA 4.154 4.154 3.984 0.170 RESID 5 (K): C 178.553 178.553 178.311 0.242 RESID 5 (K): CA 58.712 58.712 59.521 -0.809 RESID 5 (K): CB 31.788 31.788 31.713 0.075 RESID 5 (K): H 7.798 7.798 8.557 -0.759 RESID 6 (A): N 119.955 119.955 120.857 -0.902 RESID 6 (A): HA 4.198 4.198 4.227 -0.029 RESID 6 (A): C 180.974 180.974 179.331 1.643 RESID 6 (A): CA 54.850 54.850 54.373 0.477 RESID 6 (A): CB 17.995 17.995 18.396 -0.401 RESID 6 (A): H 7.928 7.928 7.536 0.392 RESID 7 (L): N 119.211 119.211 119.298 -0.087 RESID 7 (L): HA 4.124 4.124 3.981 0.143 RESID 7 (L): C 178.353 178.353 178.461 -0.108 RESID 7 (L): CA 57.658 57.658 57.147 0.511 RESID 7 (L): CB 41.971 41.971 42.019 -0.048 RESID 7 (L): H 7.594 7.594 7.484 0.110 RESID 8 (E): N 120.258 120.258 117.967 2.291 RESID 8 (E): HA 3.846 3.846 4.011 -0.165 RESID 8 (E): C 179.546 179.546 178.813 0.733 RESID 8 (E): CA 60.006 60.006 59.551 0.455 RESID 8 (E): CB 29.683 29.683 29.473 0.210 RESID 8 (E): H 8.382 8.382 7.824 0.558 RESID 9 (E): N 118.584 118.584 118.902 -0.318 RESID 9 (E): HA 4.039 4.039 4.139 -0.100 RESID 9 (E): C 179.635 179.635 178.615 1.020 RESID 9 (E): CA 59.235 59.235 58.694 0.541 RESID 9 (E): CB 29.358 29.358 29.171 0.187 RESID 9 (E): H 7.908 7.908 7.734 0.174 RESID 10 (K): N 120.956 120.956 120.109 0.847 RESID 10 (K): HA 4.190 4.190 4.094 0.096 RESID 10 (K): C 179.395 179.395 179.011 0.384 RESID 10 (K): CA 59.231 59.231 59.345 -0.114 RESID 10 (K): CB 32.211 32.211 32.647 -0.436 RESID 10 (K): H 8.009 8.009 7.542 0.467 RESID 11 (V): N 119.577 119.577 117.668 1.909 RESID 11 (V): HA 3.844 3.844 3.719 0.125 RESID 11 (V): C 177.078 177.078 177.545 -0.467 RESID 11 (V): CA 66.407 66.407 65.828 0.579 RESID 11 (V): CB 31.252 31.252 31.450 -0.197 RESID 11 (V): H 8.488 8.488 7.497 0.991 RESID 12 (K): N 122.864 122.864 120.394 2.470 RESID 12 (K): HA 4.189 4.189 3.946 0.243 RESID 12 (K): C 178.755 178.755 178.219 0.536 RESID 12 (K): CA 59.375 59.375 59.697 -0.322 RESID 12 (K): CB 31.991 31.991 32.220 -0.229 RESID 12 (K): H 7.944 7.944 7.559 0.385 RESID 13 (A): N 121.202 121.202 120.542 0.660 RESID 13 (A): HA 4.209 4.209 4.265 -0.056 RESID 13 (A): C 181.060 181.060 179.507 1.553 RESID 13 (A): CA 54.710 54.710 54.199 0.511 RESID 13 (A): CB 17.861 17.861 18.422 -0.561 RESID 13 (A): H 7.563 7.563 7.458 0.105 RESID 14 (L): N 120.014 120.014 119.670 0.344 RESID 14 (L): HA 4.072 4.072 4.008 0.064 RESID 14 (L): C 177.862 177.862 178.135 -0.273 RESID 14 (L): CA 57.864 57.864 57.353 0.510 RESID 14 (L): CB 41.539 41.539 42.126 -0.587 RESID 14 (L): H 8.087 8.087 7.503 0.584 RESID 15 (E): N 121.644 121.644 120.284 1.360 RESID 15 (E): HA 3.692 3.692 3.967 -0.275 RESID 15 (E): C 177.819 177.819 178.303 -0.484 RESID 15 (E): CA 59.239 59.239 59.401 -0.162 RESID 15 (E): CB 28.865 28.865 29.432 -0.567 RESID 15 (E): H 8.542 8.542 7.672 0.870 RESID 16 (E): N 116.016 116.016 118.087 -2.071 RESID 16 (E): HA 3.955 3.955 3.983 -0.028 RESID 16 (E): C 179.159 179.159 179.014 0.145 RESID 16 (E): CA 59.324 59.324 59.474 -0.150 RESID 16 (E): CB 29.060 29.060 29.282 -0.223 RESID 16 (E): H 7.492 7.492 8.232 -0.740 RESID 17 (K): N 118.546 118.546 118.349 0.197 RESID 17 (K): HA 4.117 4.117 4.141 -0.024 RESID 17 (K): C 178.976 178.976 177.781 1.195 RESID 17 (K): CA 58.837 58.837 58.594 0.243 RESID 17 (K): CB 32.538 32.538 32.273 0.265 RESID 17 (K): H 7.720 7.720 7.500 0.220 RESID 18 (V): N 118.376 118.376 118.634 -0.258 RESID 18 (V): HA 3.711 3.711 3.755 -0.044 RESID 18 (V): C 178.765 178.765 177.674 1.091 RESID 18 (V): CA 66.237 66.237 65.631 0.606 RESID 18 (V): CB 31.682 31.682 31.867 -0.185 RESID 18 (V): H 8.754 8.754 7.525 1.229 RESID 19 (K): N 118.817 118.817 118.591 0.226 RESID 19 (K): HA 4.078 4.078 3.949 0.129 RESID 19 (K): C 178.049 178.049 178.330 -0.281 RESID 19 (K): CA 59.731 59.731 59.597 0.134 RESID 19 (K): CB 32.523 32.523 32.174 0.349 RESID 19 (K): H 8.299 8.299 8.540 -0.241 RESID 20 (A): N 119.656 119.656 119.328 0.328 RESID 20 (A): HA 4.347 4.347 4.348 -0.001 RESID 20 (A): C 178.532 178.532 178.582 -0.050 RESID 20 (A): CA 52.853 52.853 53.045 -0.192 RESID 20 (A): CB 18.832 18.832 18.857 -0.024 RESID 20 (A): H 7.425 7.425 7.547 -0.122 RESID 21 (L): N 118.594 118.594 120.323 -1.729 RESID 21 (L): HA 4.297 4.297 4.200 0.097 RESID 21 (L): C 177.784 177.784 177.992 -0.208 RESID 21 (L): CA 55.750 55.750 55.532 0.218 RESID 21 (L): CB 42.898 42.898 42.657 0.241 RESID 21 (L): H 7.508 7.508 7.670 -0.162 RESID 22 (G): N 106.650 106.650 105.182 1.468 RESID 22 (G): C 173.605 173.605 172.802 0.803 RESID 22 (G): CA 45.330 45.330 44.551 0.779 RESID 22 (G): H 7.814 7.814 7.951 -0.137 RESID 23 (G): N 108.011 108.011 107.508 0.503 RESID 23 (G): C 174.061 174.061 172.906 1.155 RESID 23 (G): CA 44.772 44.772 45.107 -0.335 RESID 23 (G): H 8.139 8.139 8.159 -0.020 RESID 24 (G): N 107.826 107.826 107.621 0.205 RESID 24 (G): C 175.046 175.046 173.208 1.838 RESID 24 (G): CA 44.422 44.422 45.304 -0.882 RESID 24 (G): H 8.497 8.497 8.107 0.390 RESID 25 (G): N 108.830 108.830 109.832 -1.002 RESID 25 (G): C 176.272 176.272 175.117 1.155 RESID 25 (G): CA 47.101 47.101 44.973 2.128 RESID 25 (G): H 8.616 8.616 7.990 0.626 RESID 26 (R): N 123.109 123.109 122.215 0.894 RESID 26 (R): HA 4.283 4.283 4.124 0.159 RESID 26 (R): C 177.848 177.848 178.397 -0.549 RESID 26 (R): CA 57.663 57.663 58.339 -0.676 RESID 26 (R): CB 29.811 29.811 29.324 0.487 RESID 26 (R): H 8.770 8.770 8.644 0.126 RESID 27 (I): N 118.104 118.104 118.463 -0.359 RESID 27 (I): HA 3.787 3.787 3.823 -0.036 RESID 27 (I): C 177.473 177.473 177.561 -0.088 RESID 27 (I): CA 63.036 63.036 64.138 -1.102 RESID 27 (I): CB 36.664 36.664 37.673 -1.009 RESID 27 (I): H 7.708 7.708 8.073 -0.365 RESID 28 (E): N 119.934 119.934 119.970 -0.036 RESID 28 (E): HA 3.954 3.954 3.912 0.043 RESID 28 (E): C 179.514 179.514 178.671 0.843 RESID 28 (E): CA 59.450 59.450 59.972 -0.522 RESID 28 (E): CB 29.600 29.600 29.435 0.165 RESID 28 (E): H 7.872 7.872 7.804 0.068 RESID 29 (E): N 118.134 118.134 119.830 -1.696 RESID 29 (E): HA 4.028 4.028 4.093 -0.065 RESID 29 (E): C 179.182 179.182 179.246 -0.064 RESID 29 (E): CA 59.173 59.173 59.236 -0.063 RESID 29 (E): CB 29.503 29.503 29.455 0.048 RESID 29 (E): H 8.166 8.166 7.603 0.563 RESID 30 (L): N 120.242 120.242 117.812 2.430 RESID 30 (L): HA 4.028 4.028 4.098 -0.070 RESID 30 (L): C 178.796 178.796 178.818 -0.022 RESID 30 (L): CA 57.654 57.654 56.632 1.022 RESID 30 (L): CB 41.629 41.629 41.796 -0.167 RESID 30 (L): H 7.695 7.695 7.616 0.079 RESID 31 (K): N 120.506 120.506 120.486 0.020 RESID 31 (K): HA 3.532 3.532 4.040 -0.508 RESID 31 (K): C 178.919 178.919 178.318 0.601 RESID 31 (K): CA 60.240 60.240 59.366 0.874 RESID 31 (K): CB 32.015 32.015 32.298 -0.283 RESID 31 (K): H 8.561 8.561 7.676 0.885 RESID 32 (K): N 118.566 118.566 118.272 0.294 RESID 32 (K): C 179.392 179.392 179.191 0.201 RESID 32 (K): CA 59.356 59.356 59.711 -0.355 RESID 32 (K): CB 32.117 32.117 32.351 -0.234 RESID 32 (K): H 7.699 7.699 7.557 0.142 RESID 33 (K): N 118.964 118.964 118.175 0.789 RESID 33 (K): HA 4.117 4.117 4.175 -0.058 RESID 33 (K): C 178.355 178.355 178.688 -0.333 RESID 33 (K): CA 58.633 58.633 59.104 -0.471 RESID 33 (K): CB 31.904 31.904 32.523 -0.619 RESID 33 (K): H 7.752 7.752 7.622 0.130 RESID 34 (C): N 119.956 119.956 118.817 1.139 RESID 34 (C): HA 3.967 3.967 4.109 -0.142 RESID 34 (C): C 175.521 175.521 176.797 -1.276 RESID 34 (C): CA 60.987 60.987 62.876 -1.889 RESID 34 (C): CB 36.600 36.600 26.695 9.905 RESID 34 (C): H 8.393 8.393 7.550 0.843 RESID 35 (E): N 120.327 120.327 120.005 0.322 RESID 35 (E): HA 3.891 3.891 3.930 -0.039 RESID 35 (E): C 179.684 179.684 178.604 1.080 RESID 35 (E): CA 60.059 60.059 59.270 0.789 RESID 35 (E): CB 29.718 29.718 28.604 1.114 RESID 35 (E): H 8.558 8.558 7.803 0.755 RESID 36 (E): N 120.190 120.190 119.787 0.403 RESID 36 (E): HA 4.051 4.051 3.987 0.064 RESID 36 (E): C 179.408 179.408 179.050 0.358 RESID 36 (E): CA 59.148 59.148 58.837 0.311 RESID 36 (E): CB 29.766 29.766 29.717 0.049 RESID 36 (E): H 8.038 8.038 7.605 0.433 RESID 37 (L): N 121.102 121.102 119.342 1.760 RESID 37 (L): HA 4.079 4.079 4.208 -0.129 RESID 37 (L): C 178.279 178.279 178.246 0.033 RESID 37 (L): CA 57.803 57.803 57.231 0.572 RESID 37 (L): CB 41.502 41.502 41.684 -0.182 RESID 37 (L): H 8.065 8.065 7.433 0.632 RESID 38 (K): N 119.980 119.980 119.183 0.797 RESID 38 (K): HA 3.851 3.851 3.912 -0.061 RESID 38 (K): C 178.919 178.919 179.136 -0.217 RESID 38 (K): CA 60.794 60.794 59.766 1.028 RESID 38 (K): CB 32.863 32.863 32.225 0.638 RESID 38 (K): H 8.741 8.741 7.947 0.794 RESID 39 (K): N 118.307 118.307 117.307 1.000 RESID 39 (K): HA 4.125 4.125 4.261 -0.136 RESID 39 (K): C 178.622 178.622 178.582 0.040 RESID 39 (K): CA 58.993 58.993 59.033 -0.040 RESID 39 (K): CB 32.097 32.097 31.592 0.505 RESID 39 (K): H 7.584 7.584 7.683 -0.099 RESID 40 (K): N 118.826 118.826 119.513 -0.687 RESID 40 (K): HA 4.069 4.069 4.145 -0.076 RESID 40 (K): C 179.802 179.802 178.991 0.811 RESID 40 (K): CA 59.322 59.322 58.812 0.510 RESID 40 (K): CB 32.505 32.505 32.468 0.037 RESID 40 (K): H 7.945 7.945 7.340 0.605 RESID 41 (I): N 118.958 118.958 117.749 1.209 RESID 41 (I): HA 3.659 3.659 3.840 -0.181 RESID 41 (I): C 178.146 178.146 176.735 1.411 RESID 41 (I): CA 65.037 65.037 63.751 1.286 RESID 41 (I): CB 37.950 37.950 38.023 -0.073 RESID 41 (I): H 8.369 8.369 8.038 0.331 RESID 42 (E): N 120.331 120.331 116.207 4.124 RESID 42 (E): HA 4.094 4.094 4.065 0.029 RESID 42 (E): C 178.697 178.697 177.783 0.914 RESID 42 (E): CA 58.927 58.927 58.478 0.448 RESID 42 (E): CB 29.399 29.399 29.948 -0.549 RESID 42 (E): H 7.805 7.805 7.604 0.201 RESID 43 (E): N 117.120 117.120 117.003 0.117 RESID 43 (E): HA 4.291 4.291 4.187 0.104 RESID 43 (E): C 177.551 177.551 177.537 0.014 RESID 43 (E): CA 56.800 56.800 57.045 -0.245 RESID 43 (E): CB 29.931 29.931 29.742 0.189 RESID 43 (E): H 7.701 7.701 7.556 0.145 RESID 44 (L): N 120.940 120.940 120.272 0.668 RESID 44 (L): HA 4.251 4.251 4.140 0.111 RESID 44 (L): C 178.596 178.596 176.691 1.905 RESID 44 (L): CA 56.448 56.448 55.410 1.038 RESID 44 (L): CB 42.519 42.519 42.679 -0.160 RESID 44 (L): H 7.581 7.581 7.341 0.240 RESID 45 (G): N 108.689 108.689 106.076 2.613 RESID 45 (G): C 174.853 174.853 173.138 1.715 RESID 45 (G): CA 46.233 46.233 45.308 0.925 RESID 45 (G): H 8.232 8.232 8.575 -0.343 RESID 46 (G): N 108.029 108.029 108.083 -0.054 RESID 46 (G): C 174.351 174.351 173.702 0.649 RESID 46 (G): CA 45.105 45.105 45.366 -0.261 RESID 46 (G): H 8.176 8.176 7.918 0.258 RESID 47 (G): N 108.183 108.183 110.905 -2.722 RESID 47 (G): C 174.671 174.671 174.939 -0.268 RESID 47 (G): CA 45.254 45.254 44.205 1.049 RESID 47 (G): H 8.290 8.290 8.141 0.149 RESID 48 (G): N 108.616 108.616 109.085 -0.469 RESID 48 (G): C 174.321 174.321 175.565 -1.244 RESID 48 (G): CA 45.192 45.192 46.013 -0.821 RESID 48 (G): H 8.027 8.027 8.463 -0.436 RESID 49 (E): N 121.057 121.057 124.557 -3.500 RESID 49 (E): HA 4.425 4.425 4.232 0.193 RESID 49 (E): C 177.072 177.072 178.457 -1.385 RESID 49 (E): CA 56.330 56.330 58.179 -1.849 RESID 49 (E): CB 29.602 29.602 29.668 -0.066 RESID 49 (E): H 8.486 8.486 8.448 0.038 RESID 50 (V): N 122.122 122.122 118.825 3.297 RESID 50 (V): HA 3.792 3.792 3.673 0.119 RESID 50 (V): C 176.774 176.774 178.065 -1.291 RESID 50 (V): CA 64.864 64.864 65.287 -0.423 RESID 50 (V): CB 32.179 32.179 31.147 1.032 RESID 50 (V): H 8.095 8.095 7.497 0.598 RESID 51 (K): N 120.602 120.602 118.704 1.898 RESID 51 (K): HA 4.195 4.195 4.090 0.105 RESID 51 (K): C 178.530 178.530 178.604 -0.074 RESID 51 (K): CA 59.348 59.348 59.262 0.086 RESID 51 (K): CB 32.265 32.265 32.175 0.090 RESID 51 (K): H 8.268 8.268 7.577 0.691 RESID 52 (K): N 117.547 117.547 120.231 -2.684 RESID 52 (K): HA 4.162 4.162 4.097 0.065 RESID 52 (K): C 179.132 179.132 178.994 0.138 RESID 52 (K): CA 58.811 58.811 59.218 -0.407 RESID 52 (K): CB 32.054 32.054 32.387 -0.333 RESID 52 (K): H 7.595 7.595 7.681 -0.086 RESID 53 (V): N 119.190 119.190 119.157 0.033 RESID 53 (V): HA 3.767 3.767 3.622 0.145 RESID 53 (V): C 177.933 177.933 177.821 0.112 RESID 53 (V): CA 66.065 66.065 66.018 0.047 RESID 53 (V): CB 31.248 31.248 31.405 -0.157 RESID 53 (V): H 7.597 7.597 7.613 -0.016 RESID 54 (E): N 120.226 120.226 118.686 1.540 RESID 54 (E): HA 3.833 3.833 4.013 -0.180 RESID 54 (E): C 179.352 179.352 178.737 0.615 RESID 54 (E): CA 59.153 59.153 59.475 -0.322 RESID 54 (E): CB 29.224 29.224 29.260 -0.036 RESID 54 (E): H 8.609 8.609 7.639 0.970 RESID 55 (E): N 119.148 119.148 119.416 -0.268 RESID 55 (E): HA 4.084 4.084 4.141 -0.057 RESID 55 (E): C 179.084 179.084 178.657 0.427 RESID 55 (E): CA 59.295 59.295 58.969 0.326 RESID 55 (E): CB 29.361 29.361 29.787 -0.426 RESID 55 (E): H 7.713 7.713 8.289 -0.576 RESID 56 (E): N 120.301 120.301 119.226 1.075 RESID 56 (E): HA 4.079 4.079 4.138 -0.059 RESID 56 (E): C 179.773 179.773 179.257 0.516 RESID 56 (E): CA 59.528 59.528 59.149 0.379 RESID 56 (E): CB 30.162 30.162 29.794 0.367 RESID 56 (E): H 7.899 7.899 7.547 0.352 RESID 57 (V): N 121.536 121.536 118.319 3.217 RESID 57 (V): HA 3.540 3.540 3.774 -0.234 RESID 57 (V): C 176.984 176.984 177.483 -0.499 RESID 57 (V): CA 66.734 66.734 65.451 1.283 RESID 57 (V): CB 31.425 31.425 31.698 -0.273 RESID 57 (V): H 8.652 8.652 7.569 1.083 RESID 58 (K): N 120.219 120.219 119.868 0.351 RESID 58 (K): HA 4.199 4.199 4.075 0.124 RESID 58 (K): C 178.972 178.972 178.383 0.589 RESID 58 (K): CA 59.357 59.357 59.698 -0.341 RESID 58 (K): CB 32.186 32.186 32.156 0.031 RESID 58 (K): H 7.791 7.791 7.531 0.260 RESID 59 (K): N 118.252 118.252 119.929 -1.677 RESID 59 (K): HA 4.069 4.069 4.121 -0.052 RESID 59 (K): C 179.180 179.180 178.547 0.633 RESID 59 (K): CA 59.285 59.285 58.999 0.286 RESID 59 (K): CB 32.345 32.345 32.505 -0.160 RESID 59 (K): H 7.849 7.849 7.533 0.316 RESID 60 (L): N 121.243 121.243 119.844 1.399 RESID 60 (L): HA 4.242 4.242 4.150 0.092 RESID 60 (L): C 178.413 178.413 178.231 0.182 RESID 60 (L): CA 57.798 57.798 57.241 0.557 RESID 60 (L): CB 41.150 41.150 42.212 -1.062 RESID 60 (L): H 7.825 7.825 7.606 0.219 RESID 61 (E): N 118.844 118.844 119.824 -0.980 RESID 61 (E): HA 3.800 3.800 3.953 -0.153 RESID 61 (E): C 179.078 179.078 178.583 0.495 RESID 61 (E): CA 60.104 60.104 59.990 0.114 RESID 61 (E): CB 29.864 29.864 29.644 0.220 RESID 61 (E): H 8.582 8.582 7.732 0.850 RESID 62 (E): N 117.659 117.659 118.548 -0.889 RESID 62 (E): HA 3.990 3.990 4.099 -0.109 RESID 62 (E): C 178.847 178.847 178.855 -0.008 RESID 62 (E): CA 59.067 59.067 58.764 0.303 RESID 62 (E): CB 29.440 29.440 29.755 -0.315 RESID 62 (E): H 8.032 8.032 7.616 0.416 RESID 63 (E): N 119.290 119.290 119.642 -0.352 RESID 63 (E): HA 4.012 4.012 4.090 -0.078 RESID 63 (E): C 179.784 179.784 179.363 0.421 RESID 63 (E): CA 59.300 59.300 59.255 0.045 RESID 63 (E): CB 29.728 29.728 29.530 0.198 RESID 63 (E): H 7.958 7.958 7.430 0.528 RESID 64 (I): N 118.453 118.453 119.205 -0.752 RESID 64 (I): HA 3.711 3.711 3.745 -0.034 RESID 64 (I): C 177.655 177.655 178.213 -0.558 RESID 64 (I): CA 64.256 64.256 64.428 -0.172 RESID 64 (I): CB 38.002 38.002 37.506 0.496 RESID 64 (I): H 8.160 8.160 7.609 0.551 RESID 65 (K): N 118.871 118.871 118.961 -0.090 RESID 65 (K): HA 4.111 4.111 4.099 0.012 RESID 65 (K): C 177.076 177.076 177.845 -0.769 RESID 65 (K): CA 58.421 58.421 58.647 -0.226 RESID 65 (K): CB 32.639 32.639 32.143 0.496 RESID 65 (K): H 7.664 7.664 7.739 -0.075 RESID 66 (K): N 116.944 116.944 118.098 -1.154 RESID 66 (K): HA 4.320 4.320 4.116 0.204 RESID 66 (K): C 175.897 175.897 177.016 -1.119 RESID 66 (K): CA 56.352 56.352 58.222 -1.870 RESID 66 (K): CB 33.024 33.024 32.910 0.114 RESID 66 (K): H 7.246 7.246 8.077 -0.831 N HA C CA CB H RESID 4 (V): -2.798 -0.073 -0.035 1.210 0.041 -0.436 RESID 5 (K): 2.979 0.170 0.242 -0.809 0.075 -0.759 RESID 6 (A): -0.902 -0.029 1.643 0.477 -0.401 0.392 RESID 7 (L): -0.087 0.143 -0.108 0.511 -0.048 0.110 RESID 8 (E): 2.291 -0.165 0.733 0.455 0.210 0.558 RESID 9 (E): -0.318 -0.100 1.020 0.541 0.187 0.174 RESID 10 (K): 0.847 0.096 0.384 -0.114 -0.436 0.467 RESID 11 (V): 1.909 0.125 -0.467 0.579 -0.197 0.991 RESID 12 (K): 2.470 0.243 0.536 -0.322 -0.229 0.385 RESID 13 (A): 0.660 -0.056 1.553 0.511 -0.561 0.105 RESID 14 (L): 0.344 0.064 -0.273 0.510 -0.587 0.584 RESID 15 (E): 1.360 -0.275 -0.484 -0.162 -0.567 0.870 RESID 16 (E): -2.071 -0.028 0.145 -0.150 -0.223 -0.740 RESID 17 (K): 0.197 -0.024 1.195 0.243 0.265 0.220 RESID 18 (V): -0.258 -0.044 1.091 0.606 -0.185 1.229 RESID 19 (K): 0.226 0.129 -0.281 0.134 0.349 -0.241 RESID 20 (A): 0.328 -0.001 -0.050 -0.192 -0.024 -0.122 RESID 21 (L): -1.729 0.097 -0.208 0.218 0.241 -0.162 RESID 22 (G): 1.468 ----- 0.803 0.779 ----- -0.137 RESID 23 (G): 0.503 ----- 1.155 -0.335 ----- -0.020 RESID 24 (G): 0.205 ----- 1.838 -0.882 ----- 0.390 RESID 25 (G): -1.002 ----- 1.155 2.128 ----- 0.626 RESID 26 (R): 0.894 0.159 -0.549 -0.676 0.487 0.126 RESID 27 (I): -0.359 -0.036 -0.088 -1.102 -1.009 -0.365 RESID 28 (E): -0.036 0.043 0.843 -0.522 0.165 0.068 RESID 29 (E): -1.696 -0.065 -0.064 -0.063 0.048 0.563 RESID 30 (L): 2.430 -0.070 -0.022 1.022 -0.167 0.079 RESID 31 (K): 0.020 -0.508 0.601 0.874 -0.283 0.885 RESID 32 (K): 0.294 ----- 0.201 -0.355 -0.234 0.142 RESID 33 (K): 0.789 -0.058 -0.333 -0.471 -0.619 0.130 RESID 34 (C): 1.139 -0.142 -1.276 -1.889 9.905 0.843 RESID 35 (E): 0.322 -0.039 1.080 0.789 1.114 0.755 RESID 36 (E): 0.403 0.064 0.358 0.311 0.049 0.433 RESID 37 (L): 1.760 -0.129 0.033 0.572 -0.182 0.632 RESID 38 (K): 0.797 -0.061 -0.217 1.028 0.638 0.794 RESID 39 (K): 1.000 -0.136 0.040 -0.040 0.505 -0.099 RESID 40 (K): -0.687 -0.076 0.811 0.510 0.037 0.605 RESID 41 (I): 1.209 -0.181 1.411 1.286 -0.073 0.331 RESID 42 (E): 4.124 0.029 0.914 0.448 -0.549 0.201 RESID 43 (E): 0.117 0.104 0.014 -0.245 0.189 0.145 RESID 44 (L): 0.668 0.111 1.905 1.038 -0.160 0.240 RESID 45 (G): 2.613 ----- 1.715 0.925 ----- -0.343 RESID 46 (G): -0.054 ----- 0.649 -0.261 ----- 0.258 RESID 47 (G): -2.722 ----- -0.268 1.049 ----- 0.149 RESID 48 (G): -0.469 ----- -1.244 -0.821 ----- -0.436 RESID 49 (E): -3.500 0.193 -1.385 -1.849 -0.066 0.038 RESID 50 (V): 3.297 0.119 -1.291 -0.423 1.032 0.598 RESID 51 (K): 1.898 0.105 -0.074 0.086 0.090 0.691 RESID 52 (K): -2.684 0.065 0.138 -0.407 -0.333 -0.086 RESID 53 (V): 0.033 0.145 0.112 0.047 -0.157 -0.016 RESID 54 (E): 1.540 -0.180 0.615 -0.322 -0.036 0.970 RESID 55 (E): -0.268 -0.057 0.427 0.326 -0.426 -0.576 RESID 56 (E): 1.075 -0.059 0.516 0.379 0.367 0.352 RESID 57 (V): 3.217 -0.234 -0.499 1.283 -0.273 1.083 RESID 58 (K): 0.351 0.124 0.589 -0.341 0.031 0.260 RESID 59 (K): -1.677 -0.052 0.633 0.286 -0.160 0.316 RESID 60 (L): 1.399 0.092 0.182 0.557 -1.062 0.219 RESID 61 (E): -0.980 -0.153 0.495 0.114 0.220 0.850 RESID 62 (E): -0.889 -0.109 -0.008 0.303 -0.315 0.416 RESID 63 (E): -0.352 -0.078 0.421 0.045 0.198 0.528 RESID 64 (I): -0.752 -0.034 -0.558 -0.172 0.496 0.551 RESID 65 (K): -0.090 0.012 -0.769 -0.226 0.496 -0.075 RESID 66 (K): -1.154 0.204 -1.119 -1.870 0.114 -0.831 DATA CS_STAT_INFO N RMS: 1.563 ppm Count: 63 Average Difference: -0.312 +/- 1.544 ppm DATA CS_STAT_INFO HA RMS: 0.182 ppm Count: 71 Average Difference: -0.023 +/- 0.182 ppm DATA CS_STAT_INFO C RMS: 0.842 ppm Count: 64 Average Difference: -0.288 +/- 0.798 ppm DATA CS_STAT_INFO CA RMS: 0.777 ppm Count: 64 Average Difference: -0.135 +/- 0.771 ppm DATA CS_STAT_INFO CB RMS: 1.387 ppm Count: 56 Average Difference: -0.135 +/- 1.393 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 64 Average Difference: -0.240 +/- 0.466 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.246 4.246 4.411 -0.165 RESID 3 (R): C 178.379 178.379 176.805 1.574 RESID 3 (R): CA 58.367 58.367 57.019 1.348 RESID 3 (R): CB 30.691 30.691 31.088 -0.397 RESID 3 (R): H 7.905 7.905 7.963 -0.058 RESID 4 (V): N 118.966 118.966 122.303 -3.337 RESID 4 (V): HA 3.803 3.803 3.807 -0.004 RESID 4 (V): C 176.968 176.968 177.026 -0.058 RESID 4 (V): CA 65.441 65.441 64.425 1.016 RESID 4 (V): CB 31.710 31.710 31.419 0.290 RESID 4 (V): H 8.070 8.070 8.464 -0.394 RESID 5 (K): N 122.058 122.058 118.895 3.163 RESID 5 (K): HA 4.154 4.154 4.020 0.134 RESID 5 (K): C 178.553 178.553 178.673 -0.120 RESID 5 (K): CA 58.712 58.712 59.556 -0.844 RESID 5 (K): CB 31.788 31.788 32.110 -0.322 RESID 5 (K): H 7.798 7.798 8.408 -0.610 RESID 6 (A): N 119.955 119.955 120.804 -0.849 RESID 6 (A): HA 4.198 4.198 4.244 -0.046 RESID 6 (A): C 180.974 180.974 178.932 2.042 RESID 6 (A): CA 54.850 54.850 54.112 0.737 RESID 6 (A): CB 17.995 17.995 18.646 -0.651 RESID 6 (A): H 7.928 7.928 7.442 0.486 RESID 7 (L): N 119.211 119.211 119.531 -0.320 RESID 7 (L): HA 4.124 4.124 3.959 0.165 RESID 7 (L): C 178.353 178.353 178.595 -0.242 RESID 7 (L): CA 57.658 57.658 57.436 0.222 RESID 7 (L): CB 41.971 41.971 42.034 -0.063 RESID 7 (L): H 7.594 7.594 7.558 0.036 RESID 8 (E): N 120.258 120.258 118.147 2.111 RESID 8 (E): HA 3.846 3.846 4.008 -0.162 RESID 8 (E): C 179.546 179.546 178.498 1.048 RESID 8 (E): CA 60.006 60.006 59.722 0.284 RESID 8 (E): CB 29.683 29.683 29.405 0.278 RESID 8 (E): H 8.382 8.382 7.839 0.543 RESID 9 (E): N 118.584 118.584 118.787 -0.203 RESID 9 (E): HA 4.039 4.039 4.140 -0.101 RESID 9 (E): C 179.635 179.635 178.642 0.993 RESID 9 (E): CA 59.235 59.235 58.541 0.694 RESID 9 (E): CB 29.358 29.358 29.102 0.256 RESID 9 (E): H 7.908 7.908 7.705 0.203 RESID 10 (K): N 120.956 120.956 119.929 1.027 RESID 10 (K): HA 4.190 4.190 4.160 0.030 RESID 10 (K): C 179.395 179.395 178.914 0.481 RESID 10 (K): CA 59.231 59.231 59.216 0.015 RESID 10 (K): CB 32.211 32.211 32.607 -0.396 RESID 10 (K): H 8.009 8.009 7.405 0.604 RESID 11 (V): N 119.577 119.577 118.381 1.196 RESID 11 (V): HA 3.844 3.844 3.750 0.094 RESID 11 (V): C 177.078 177.078 177.486 -0.408 RESID 11 (V): CA 66.407 66.407 64.871 1.536 RESID 11 (V): CB 31.252 31.252 30.931 0.321 RESID 11 (V): H 8.488 8.488 7.516 0.972 RESID 12 (K): N 122.864 122.864 120.298 2.566 RESID 12 (K): HA 4.189 4.189 3.996 0.193 RESID 12 (K): C 178.755 178.755 178.253 0.502 RESID 12 (K): CA 59.375 59.375 59.270 0.105 RESID 12 (K): CB 31.991 31.991 31.967 0.024 RESID 12 (K): H 7.944 7.944 7.559 0.385 RESID 13 (A): N 121.202 121.202 120.371 0.831 RESID 13 (A): HA 4.209 4.209 4.275 -0.066 RESID 13 (A): C 181.060 181.060 179.666 1.394 RESID 13 (A): CA 54.710 54.710 54.186 0.524 RESID 13 (A): CB 17.861 17.861 18.357 -0.496 RESID 13 (A): H 7.563 7.563 7.473 0.090 RESID 14 (L): N 120.014 120.014 119.875 0.139 RESID 14 (L): HA 4.072 4.072 3.981 0.091 RESID 14 (L): C 177.862 177.862 178.124 -0.262 RESID 14 (L): CA 57.864 57.864 57.494 0.370 RESID 14 (L): CB 41.539 41.539 42.051 -0.512 RESID 14 (L): H 8.087 8.087 7.509 0.578 RESID 15 (E): N 121.644 121.644 120.214 1.430 RESID 15 (E): HA 3.692 3.692 3.993 -0.301 RESID 15 (E): C 177.819 177.819 178.168 -0.349 RESID 15 (E): CA 59.239 59.239 59.471 -0.232 RESID 15 (E): CB 28.865 28.865 29.647 -0.782 RESID 15 (E): H 8.542 8.542 7.714 0.828 RESID 16 (E): N 116.016 116.016 118.989 -2.973 RESID 16 (E): HA 3.955 3.955 4.001 -0.046 RESID 16 (E): C 179.159 179.159 179.235 -0.076 RESID 16 (E): CA 59.324 59.324 59.051 0.273 RESID 16 (E): CB 29.060 29.060 28.915 0.145 RESID 16 (E): H 7.492 7.492 7.972 -0.480 RESID 17 (K): N 118.546 118.546 118.736 -0.190 RESID 17 (K): HA 4.117 4.117 4.135 -0.017 RESID 17 (K): C 178.976 178.976 177.892 1.084 RESID 17 (K): CA 58.837 58.837 58.733 0.104 RESID 17 (K): CB 32.538 32.538 32.613 -0.075 RESID 17 (K): H 7.720 7.720 7.545 0.175 RESID 18 (V): N 118.376 118.376 118.896 -0.520 RESID 18 (V): HA 3.711 3.711 3.822 -0.111 RESID 18 (V): C 178.765 178.765 178.589 0.176 RESID 18 (V): CA 66.237 66.237 65.771 0.466 RESID 18 (V): CB 31.682 31.682 32.078 -0.396 RESID 18 (V): H 8.754 8.754 7.525 1.229 RESID 19 (K): N 118.817 118.817 118.989 -0.172 RESID 19 (K): HA 4.078 4.078 3.943 0.135 RESID 19 (K): C 178.049 178.049 177.759 0.290 RESID 19 (K): CA 59.731 59.731 59.418 0.313 RESID 19 (K): CB 32.523 32.523 32.194 0.329 RESID 19 (K): H 8.299 8.299 8.490 -0.191 RESID 20 (A): N 119.656 119.656 119.450 0.206 RESID 20 (A): HA 4.347 4.347 4.348 -0.001 RESID 20 (A): C 178.532 178.532 178.400 0.132 RESID 20 (A): CA 52.853 52.853 52.875 -0.022 RESID 20 (A): CB 18.832 18.832 18.839 -0.007 RESID 20 (A): H 7.425 7.425 7.558 -0.133 RESID 21 (L): N 118.594 118.594 119.148 -0.554 RESID 21 (L): HA 4.297 4.297 4.135 0.162 RESID 21 (L): C 177.784 177.784 177.810 -0.026 RESID 21 (L): CA 55.750 55.750 56.559 -0.809 RESID 21 (L): CB 42.898 42.898 42.536 0.362 RESID 21 (L): H 7.508 7.508 7.917 -0.409 RESID 22 (G): N 106.650 106.650 104.201 2.449 RESID 22 (G): C 173.605 173.605 172.879 0.726 RESID 22 (G): CA 45.330 45.330 44.328 1.002 RESID 22 (G): H 7.814 7.814 7.685 0.129 RESID 23 (G): N 108.011 108.011 108.028 -0.017 RESID 23 (G): C 174.061 174.061 173.271 0.790 RESID 23 (G): CA 44.772 44.772 45.453 -0.681 RESID 23 (G): H 8.139 8.139 7.967 0.172 RESID 24 (G): N 107.826 107.826 106.237 1.589 RESID 24 (G): C 175.046 175.046 175.218 -0.172 RESID 24 (G): CA 44.422 44.422 46.422 -2.000 RESID 24 (G): H 8.497 8.497 9.698 -1.201 RESID 25 (G): N 108.830 108.830 109.048 -0.218 RESID 25 (G): C 176.272 176.272 174.656 1.616 RESID 25 (G): CA 47.101 47.101 45.153 1.948 RESID 25 (G): H 8.616 8.616 7.861 0.755 RESID 26 (R): N 123.109 123.109 122.178 0.931 RESID 26 (R): HA 4.283 4.283 4.201 0.082 RESID 26 (R): C 177.848 177.848 178.338 -0.490 RESID 26 (R): CA 57.663 57.663 58.069 -0.406 RESID 26 (R): CB 29.811 29.811 29.845 -0.034 RESID 26 (R): H 8.770 8.770 8.559 0.211 RESID 27 (I): N 118.104 118.104 117.089 1.015 RESID 27 (I): HA 3.787 3.787 3.842 -0.055 RESID 27 (I): C 177.473 177.473 177.951 -0.478 RESID 27 (I): CA 63.036 63.036 64.068 -1.032 RESID 27 (I): CB 36.664 36.664 37.404 -0.740 RESID 27 (I): H 7.708 7.708 7.998 -0.290 RESID 28 (E): N 119.934 119.934 120.439 -0.505 RESID 28 (E): HA 3.954 3.954 3.868 0.086 RESID 28 (E): C 179.514 179.514 178.298 1.216 RESID 28 (E): CA 59.450 59.450 59.905 -0.455 RESID 28 (E): CB 29.600 29.600 29.300 0.300 RESID 28 (E): H 7.872 7.872 7.548 0.324 RESID 29 (E): N 118.134 118.134 119.775 -1.641 RESID 29 (E): HA 4.028 4.028 4.057 -0.029 RESID 29 (E): C 179.182 179.182 179.122 0.060 RESID 29 (E): CA 59.173 59.173 59.421 -0.248 RESID 29 (E): CB 29.503 29.503 29.508 -0.005 RESID 29 (E): H 8.166 8.166 7.558 0.608 RESID 30 (L): N 120.242 120.242 117.777 2.465 RESID 30 (L): HA 4.028 4.028 4.018 0.010 RESID 30 (L): C 178.796 178.796 179.017 -0.221 RESID 30 (L): CA 57.654 57.654 56.882 0.772 RESID 30 (L): CB 41.629 41.629 41.625 0.004 RESID 30 (L): H 7.695 7.695 7.654 0.041 RESID 31 (K): N 120.506 120.506 119.951 0.555 RESID 31 (K): HA 3.532 3.532 4.025 -0.493 RESID 31 (K): C 178.919 178.919 178.261 0.658 RESID 31 (K): CA 60.240 60.240 59.194 1.046 RESID 31 (K): CB 32.015 32.015 32.196 -0.180 RESID 31 (K): H 8.561 8.561 7.488 1.073 RESID 32 (K): N 118.566 118.566 118.672 -0.106 RESID 32 (K): C 179.392 179.392 179.086 0.306 RESID 32 (K): CA 59.356 59.356 59.889 -0.533 RESID 32 (K): CB 32.117 32.117 32.395 -0.278 RESID 32 (K): H 7.699 7.699 7.542 0.157 RESID 33 (K): N 118.964 118.964 117.436 1.528 RESID 33 (K): HA 4.117 4.117 4.127 -0.010 RESID 33 (K): C 178.355 178.355 178.404 -0.049 RESID 33 (K): CA 58.633 58.633 58.745 -0.112 RESID 33 (K): CB 31.904 31.904 32.432 -0.528 RESID 33 (K): H 7.752 7.752 7.571 0.181 RESID 34 (C): N 119.956 119.956 119.054 0.902 RESID 34 (C): HA 3.967 3.967 4.110 -0.143 RESID 34 (C): C 175.521 175.521 176.704 -1.183 RESID 34 (C): CA 60.987 60.987 63.071 -2.084 RESID 34 (C): CB 36.600 36.600 26.637 9.963 RESID 34 (C): H 8.393 8.393 7.669 0.724 RESID 35 (E): N 120.327 120.327 119.653 0.674 RESID 35 (E): HA 3.891 3.891 3.924 -0.033 RESID 35 (E): C 179.684 179.684 178.584 1.100 RESID 35 (E): CA 60.059 60.059 59.327 0.732 RESID 35 (E): CB 29.718 29.718 28.553 1.165 RESID 35 (E): H 8.558 8.558 7.816 0.742 RESID 36 (E): N 120.190 120.190 119.744 0.446 RESID 36 (E): HA 4.051 4.051 4.036 0.015 RESID 36 (E): C 179.408 179.408 178.922 0.486 RESID 36 (E): CA 59.148 59.148 58.984 0.163 RESID 36 (E): CB 29.766 29.766 29.814 -0.048 RESID 36 (E): H 8.038 8.038 7.599 0.439 RESID 37 (L): N 121.102 121.102 119.911 1.191 RESID 37 (L): HA 4.079 4.079 4.202 -0.123 RESID 37 (L): C 178.279 178.279 178.295 -0.016 RESID 37 (L): CA 57.803 57.803 57.511 0.292 RESID 37 (L): CB 41.502 41.502 41.725 -0.223 RESID 37 (L): H 8.065 8.065 7.465 0.600 RESID 38 (K): N 119.980 119.980 118.780 1.200 RESID 38 (K): HA 3.851 3.851 3.909 -0.058 RESID 38 (K): C 178.919 178.919 179.167 -0.248 RESID 38 (K): CA 60.794 60.794 60.055 0.739 RESID 38 (K): CB 32.863 32.863 32.166 0.697 RESID 38 (K): H 8.741 8.741 7.457 1.284 RESID 39 (K): N 118.307 118.307 117.819 0.488 RESID 39 (K): HA 4.125 4.125 4.109 0.016 RESID 39 (K): C 178.622 178.622 178.330 0.292 RESID 39 (K): CA 58.993 58.993 59.252 -0.259 RESID 39 (K): CB 32.097 32.097 32.040 0.057 RESID 39 (K): H 7.584 7.584 7.694 -0.110 RESID 40 (K): N 118.826 118.826 118.880 -0.054 RESID 40 (K): HA 4.069 4.069 4.179 -0.110 RESID 40 (K): C 179.802 179.802 178.496 1.306 RESID 40 (K): CA 59.322 59.322 58.576 0.746 RESID 40 (K): CB 32.505 32.505 32.299 0.206 RESID 40 (K): H 7.945 7.945 7.351 0.594 RESID 41 (I): N 118.958 118.958 118.202 0.756 RESID 41 (I): HA 3.659 3.659 3.714 -0.055 RESID 41 (I): C 178.146 178.146 176.605 1.541 RESID 41 (I): CA 65.037 65.037 64.320 0.717 RESID 41 (I): CB 37.950 37.950 38.087 -0.137 RESID 41 (I): H 8.369 8.369 7.993 0.376 RESID 42 (E): N 120.331 120.331 116.580 3.751 RESID 42 (E): HA 4.094 4.094 4.025 0.069 RESID 42 (E): C 178.697 178.697 177.832 0.865 RESID 42 (E): CA 58.927 58.927 58.469 0.458 RESID 42 (E): CB 29.399 29.399 29.765 -0.366 RESID 42 (E): H 7.805 7.805 7.747 0.058 RESID 43 (E): N 117.120 117.120 118.142 -1.022 RESID 43 (E): HA 4.291 4.291 4.182 0.109 RESID 43 (E): C 177.551 177.551 177.472 0.079 RESID 43 (E): CA 56.800 56.800 56.985 -0.185 RESID 43 (E): CB 29.931 29.931 29.561 0.370 RESID 43 (E): H 7.701 7.701 7.636 0.065 RESID 44 (L): N 120.940 120.940 120.697 0.243 RESID 44 (L): HA 4.251 4.251 4.022 0.229 RESID 44 (L): C 178.596 178.596 177.191 1.405 RESID 44 (L): CA 56.448 56.448 55.447 1.001 RESID 44 (L): CB 42.519 42.519 42.512 0.007 RESID 44 (L): H 7.581 7.581 7.392 0.189 RESID 45 (G): N 108.689 108.689 106.330 2.359 RESID 45 (G): C 174.853 174.853 173.475 1.378 RESID 45 (G): CA 46.233 46.233 45.491 0.742 RESID 45 (G): H 8.232 8.232 8.457 -0.225 RESID 46 (G): N 108.029 108.029 107.760 0.269 RESID 46 (G): C 174.351 174.351 173.272 1.079 RESID 46 (G): CA 45.105 45.105 44.862 0.242 RESID 46 (G): H 8.176 8.176 7.849 0.327 RESID 47 (G): N 108.183 108.183 109.712 -1.529 RESID 47 (G): C 174.671 174.671 174.779 -0.108 RESID 47 (G): CA 45.254 45.254 46.111 -0.857 RESID 47 (G): H 8.290 8.290 7.882 0.408 RESID 48 (G): N 108.616 108.616 107.665 0.951 RESID 48 (G): C 174.321 174.321 175.105 -0.784 RESID 48 (G): CA 45.192 45.192 45.140 0.052 RESID 48 (G): H 8.027 8.027 8.211 -0.184 RESID 49 (E): N 121.057 121.057 120.180 0.877 RESID 49 (E): HA 4.425 4.425 4.431 -0.006 RESID 49 (E): C 177.072 177.072 178.595 -1.523 RESID 49 (E): CA 56.330 56.330 56.436 -0.106 RESID 49 (E): CB 29.602 29.602 30.062 -0.460 RESID 49 (E): H 8.486 8.486 8.333 0.153 RESID 50 (V): N 122.122 122.122 121.335 0.787 RESID 50 (V): HA 3.792 3.792 3.662 0.130 RESID 50 (V): C 176.774 176.774 176.846 -0.072 RESID 50 (V): CA 64.864 64.864 65.456 -0.592 RESID 50 (V): CB 32.179 32.179 31.816 0.363 RESID 50 (V): H 8.095 8.095 8.142 -0.047 RESID 51 (K): N 120.602 120.602 118.656 1.946 RESID 51 (K): HA 4.195 4.195 4.271 -0.076 RESID 51 (K): C 178.530 178.530 178.432 0.098 RESID 51 (K): CA 59.348 59.348 58.859 0.489 RESID 51 (K): CB 32.265 32.265 32.015 0.250 RESID 51 (K): H 8.268 8.268 8.269 -0.001 RESID 52 (K): N 117.547 117.547 120.449 -2.902 RESID 52 (K): HA 4.162 4.162 4.087 0.075 RESID 52 (K): C 179.132 179.132 178.728 0.404 RESID 52 (K): CA 58.811 58.811 58.711 0.100 RESID 52 (K): CB 32.054 32.054 31.878 0.176 RESID 52 (K): H 7.595 7.595 7.851 -0.256 RESID 53 (V): N 119.190 119.190 118.094 1.096 RESID 53 (V): HA 3.767 3.767 4.005 -0.238 RESID 53 (V): C 177.933 177.933 178.570 -0.637 RESID 53 (V): CA 66.065 66.065 65.234 0.831 RESID 53 (V): CB 31.248 31.248 30.650 0.598 RESID 53 (V): H 7.597 7.597 7.556 0.041 RESID 54 (E): N 120.226 120.226 119.243 0.983 RESID 54 (E): HA 3.833 3.833 3.988 -0.155 RESID 54 (E): C 179.352 179.352 178.796 0.556 RESID 54 (E): CA 59.153 59.153 59.420 -0.267 RESID 54 (E): CB 29.224 29.224 29.254 -0.030 RESID 54 (E): H 8.609 8.609 7.675 0.934 RESID 55 (E): N 119.148 119.148 119.633 -0.485 RESID 55 (E): HA 4.084 4.084 4.103 -0.019 RESID 55 (E): C 179.084 179.084 178.768 0.316 RESID 55 (E): CA 59.295 59.295 58.962 0.333 RESID 55 (E): CB 29.361 29.361 29.589 -0.228 RESID 55 (E): H 7.713 7.713 7.871 -0.158 RESID 56 (E): N 120.301 120.301 118.957 1.344 RESID 56 (E): HA 4.079 4.079 4.108 -0.029 RESID 56 (E): C 179.773 179.773 179.130 0.643 RESID 56 (E): CA 59.528 59.528 59.289 0.239 RESID 56 (E): CB 30.162 30.162 29.669 0.493 RESID 56 (E): H 7.899 7.899 7.574 0.325 RESID 57 (V): N 121.536 121.536 119.005 2.531 RESID 57 (V): HA 3.540 3.540 3.790 -0.250 RESID 57 (V): C 176.984 176.984 177.461 -0.477 RESID 57 (V): CA 66.734 66.734 65.969 0.765 RESID 57 (V): CB 31.425 31.425 31.652 -0.227 RESID 57 (V): H 8.652 8.652 7.463 1.189 RESID 58 (K): N 120.219 120.219 120.069 0.150 RESID 58 (K): HA 4.199 4.199 4.076 0.123 RESID 58 (K): C 178.972 178.972 178.351 0.621 RESID 58 (K): CA 59.357 59.357 59.659 -0.302 RESID 58 (K): CB 32.186 32.186 32.203 -0.017 RESID 58 (K): H 7.791 7.791 7.468 0.323 RESID 59 (K): N 118.252 118.252 119.796 -1.544 RESID 59 (K): HA 4.069 4.069 4.144 -0.075 RESID 59 (K): C 179.180 179.180 178.314 0.866 RESID 59 (K): CA 59.285 59.285 59.093 0.193 RESID 59 (K): CB 32.345 32.345 32.356 -0.011 RESID 59 (K): H 7.849 7.849 7.533 0.316 RESID 60 (L): N 121.243 121.243 119.767 1.476 RESID 60 (L): HA 4.242 4.242 4.152 0.090 RESID 60 (L): C 178.413 178.413 178.215 0.198 RESID 60 (L): CA 57.798 57.798 57.211 0.587 RESID 60 (L): CB 41.150 41.150 42.211 -1.061 RESID 60 (L): H 7.825 7.825 7.578 0.247 RESID 61 (E): N 118.844 118.844 119.940 -1.096 RESID 61 (E): HA 3.800 3.800 3.945 -0.145 RESID 61 (E): C 179.078 179.078 178.555 0.523 RESID 61 (E): CA 60.104 60.104 59.939 0.165 RESID 61 (E): CB 29.864 29.864 29.665 0.199 RESID 61 (E): H 8.582 8.582 7.729 0.853 RESID 62 (E): N 117.659 117.659 118.597 -0.938 RESID 62 (E): HA 3.990 3.990 4.077 -0.087 RESID 62 (E): C 178.847 178.847 178.921 -0.074 RESID 62 (E): CA 59.067 59.067 58.880 0.187 RESID 62 (E): CB 29.440 29.440 29.698 -0.258 RESID 62 (E): H 8.032 8.032 7.612 0.420 RESID 63 (E): N 119.290 119.290 119.421 -0.131 RESID 63 (E): HA 4.012 4.012 4.092 -0.080 RESID 63 (E): C 179.784 179.784 179.454 0.330 RESID 63 (E): CA 59.300 59.300 59.160 0.140 RESID 63 (E): CB 29.728 29.728 29.447 0.281 RESID 63 (E): H 7.958 7.958 7.471 0.487 RESID 64 (I): N 118.453 118.453 119.560 -1.107 RESID 64 (I): HA 3.711 3.711 3.786 -0.075 RESID 64 (I): C 177.655 177.655 177.811 -0.156 RESID 64 (I): CA 64.256 64.256 64.176 0.080 RESID 64 (I): CB 38.002 38.002 37.610 0.392 RESID 64 (I): H 8.160 8.160 7.599 0.561 RESID 65 (K): N 118.871 118.871 119.150 -0.279 RESID 65 (K): HA 4.111 4.111 4.115 -0.004 RESID 65 (K): C 177.076 177.076 177.663 -0.587 RESID 65 (K): CA 58.421 58.421 58.589 -0.168 RESID 65 (K): CB 32.639 32.639 32.194 0.445 RESID 65 (K): H 7.664 7.664 7.841 -0.177 RESID 66 (K): N 116.944 116.944 118.516 -1.572 RESID 66 (K): HA 4.320 4.320 4.108 0.212 RESID 66 (K): C 175.897 175.897 177.756 -1.859 RESID 66 (K): CA 56.352 56.352 58.006 -1.654 RESID 66 (K): CB 33.024 33.024 32.763 0.261 RESID 66 (K): H 7.246 7.246 7.662 -0.415 N HA C CA CB H RESID 4 (V): -3.337 -0.004 -0.058 1.016 0.290 -0.394 RESID 5 (K): 3.163 0.134 -0.120 -0.844 -0.322 -0.610 RESID 6 (A): -0.849 -0.046 2.042 0.737 -0.651 0.486 RESID 7 (L): -0.320 0.165 -0.242 0.222 -0.063 0.036 RESID 8 (E): 2.111 -0.162 1.048 0.284 0.278 0.543 RESID 9 (E): -0.203 -0.101 0.993 0.694 0.256 0.203 RESID 10 (K): 1.027 0.030 0.481 0.015 -0.396 0.604 RESID 11 (V): 1.196 0.094 -0.408 1.536 0.321 0.972 RESID 12 (K): 2.566 0.193 0.502 0.105 0.024 0.385 RESID 13 (A): 0.831 -0.066 1.394 0.524 -0.496 0.090 RESID 14 (L): 0.139 0.091 -0.262 0.370 -0.512 0.578 RESID 15 (E): 1.430 -0.301 -0.349 -0.232 -0.782 0.828 RESID 16 (E): -2.973 -0.046 -0.076 0.273 0.145 -0.480 RESID 17 (K): -0.190 -0.017 1.084 0.104 -0.075 0.175 RESID 18 (V): -0.520 -0.111 0.176 0.466 -0.396 1.229 RESID 19 (K): -0.172 0.135 0.290 0.313 0.329 -0.191 RESID 20 (A): 0.206 -0.001 0.132 -0.022 -0.007 -0.133 RESID 21 (L): -0.554 0.162 -0.026 -0.809 0.362 -0.409 RESID 22 (G): 2.449 ----- 0.726 1.002 ----- 0.129 RESID 23 (G): -0.017 ----- 0.790 -0.681 ----- 0.172 RESID 24 (G): 1.589 ----- -0.172 -2.000 ----- -1.201 RESID 25 (G): -0.218 ----- 1.616 1.948 ----- 0.755 RESID 26 (R): 0.931 0.082 -0.490 -0.406 -0.034 0.211 RESID 27 (I): 1.015 -0.055 -0.478 -1.032 -0.740 -0.290 RESID 28 (E): -0.505 0.086 1.216 -0.455 0.300 0.324 RESID 29 (E): -1.641 -0.029 0.060 -0.248 -0.005 0.608 RESID 30 (L): 2.465 0.010 -0.221 0.772 0.004 0.041 RESID 31 (K): 0.555 -0.493 0.658 1.046 -0.180 1.073 RESID 32 (K): -0.106 ----- 0.306 -0.533 -0.278 0.157 RESID 33 (K): 1.528 -0.010 -0.049 -0.112 -0.528 0.181 RESID 34 (C): 0.902 -0.143 -1.183 -2.084 9.963 0.724 RESID 35 (E): 0.674 -0.033 1.100 0.732 1.165 0.742 RESID 36 (E): 0.446 0.015 0.486 0.163 -0.048 0.439 RESID 37 (L): 1.191 -0.123 -0.016 0.292 -0.223 0.600 RESID 38 (K): 1.200 -0.058 -0.248 0.739 0.697 1.284 RESID 39 (K): 0.488 0.016 0.292 -0.259 0.057 -0.110 RESID 40 (K): -0.054 -0.110 1.306 0.746 0.206 0.594 RESID 41 (I): 0.756 -0.055 1.541 0.717 -0.137 0.376 RESID 42 (E): 3.751 0.069 0.865 0.458 -0.366 0.058 RESID 43 (E): -1.022 0.109 0.079 -0.185 0.370 0.065 RESID 44 (L): 0.243 0.229 1.405 1.001 0.007 0.189 RESID 45 (G): 2.359 ----- 1.378 0.742 ----- -0.225 RESID 46 (G): 0.269 ----- 1.079 0.242 ----- 0.327 RESID 47 (G): -1.529 ----- -0.108 -0.857 ----- 0.408 RESID 48 (G): 0.951 ----- -0.784 0.052 ----- -0.184 RESID 49 (E): 0.877 -0.006 -1.523 -0.106 -0.460 0.153 RESID 50 (V): 0.787 0.130 -0.072 -0.592 0.363 -0.047 RESID 51 (K): 1.946 -0.076 0.098 0.489 0.250 -0.001 RESID 52 (K): -2.902 0.075 0.404 0.100 0.176 -0.256 RESID 53 (V): 1.096 -0.238 -0.637 0.831 0.598 0.041 RESID 54 (E): 0.983 -0.155 0.556 -0.267 -0.030 0.934 RESID 55 (E): -0.485 -0.019 0.316 0.333 -0.228 -0.158 RESID 56 (E): 1.344 -0.029 0.643 0.239 0.493 0.325 RESID 57 (V): 2.531 -0.250 -0.477 0.765 -0.227 1.189 RESID 58 (K): 0.150 0.123 0.621 -0.302 -0.017 0.323 RESID 59 (K): -1.544 -0.075 0.866 0.193 -0.011 0.316 RESID 60 (L): 1.476 0.090 0.198 0.587 -1.061 0.247 RESID 61 (E): -1.096 -0.145 0.523 0.165 0.199 0.853 RESID 62 (E): -0.938 -0.087 -0.074 0.187 -0.258 0.420 RESID 63 (E): -0.131 -0.080 0.330 0.140 0.281 0.487 RESID 64 (I): -1.107 -0.075 -0.156 0.080 0.392 0.561 RESID 65 (K): -0.279 -0.004 -0.587 -0.168 0.445 -0.177 RESID 66 (K): -1.572 0.212 -1.859 -1.654 0.261 -0.415 DATA CS_STAT_INFO N RMS: 1.457 ppm Count: 63 Average Difference: -0.371 +/- 1.421 ppm DATA CS_STAT_INFO HA RMS: 0.150 ppm Count: 71 Average Difference: 0.021 +/- 0.149 ppm DATA CS_STAT_INFO C RMS: 0.811 ppm Count: 64 Average Difference: -0.289 +/- 0.763 ppm DATA CS_STAT_INFO CA RMS: 0.751 ppm Count: 64 Average Difference: -0.139 +/- 0.744 ppm DATA CS_STAT_INFO CB RMS: 1.389 ppm Count: 56 Average Difference: -0.166 +/- 1.392 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 64 Average Difference: -0.251 +/- 0.472 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.246 4.246 4.475 -0.229 RESID 3 (R): C 178.379 178.379 177.494 0.885 RESID 3 (R): CA 58.367 58.367 56.900 1.467 RESID 3 (R): CB 30.691 30.691 30.961 -0.270 RESID 3 (R): H 7.905 7.905 8.355 -0.450 RESID 4 (V): N 118.966 118.966 119.908 -0.942 RESID 4 (V): HA 3.803 3.803 3.670 0.133 RESID 4 (V): C 176.968 176.968 177.118 -0.150 RESID 4 (V): CA 65.441 65.441 65.349 0.092 RESID 4 (V): CB 31.710 31.710 31.685 0.025 RESID 4 (V): H 8.070 8.070 8.227 -0.157 RESID 5 (K): N 122.058 122.058 118.499 3.559 RESID 5 (K): HA 4.154 4.154 4.154 -0.000 RESID 5 (K): C 178.553 178.553 178.235 0.318 RESID 5 (K): CA 58.712 58.712 59.454 -0.742 RESID 5 (K): CB 31.788 31.788 32.033 -0.245 RESID 5 (K): H 7.798 7.798 8.356 -0.558 RESID 6 (A): N 119.955 119.955 120.736 -0.781 RESID 6 (A): HA 4.198 4.198 4.240 -0.042 RESID 6 (A): C 180.974 180.974 179.296 1.678 RESID 6 (A): CA 54.850 54.850 54.288 0.561 RESID 6 (A): CB 17.995 17.995 18.340 -0.345 RESID 6 (A): H 7.928 7.928 7.448 0.480 RESID 7 (L): N 119.211 119.211 119.156 0.055 RESID 7 (L): HA 4.124 4.124 4.012 0.112 RESID 7 (L): C 178.353 178.353 178.713 -0.360 RESID 7 (L): CA 57.658 57.658 57.293 0.365 RESID 7 (L): CB 41.971 41.971 42.097 -0.126 RESID 7 (L): H 7.594 7.594 7.661 -0.067 RESID 8 (E): N 120.258 120.258 118.358 1.900 RESID 8 (E): HA 3.846 3.846 4.029 -0.183 RESID 8 (E): C 179.546 179.546 178.751 0.795 RESID 8 (E): CA 60.006 60.006 59.596 0.410 RESID 8 (E): CB 29.683 29.683 29.593 0.090 RESID 8 (E): H 8.382 8.382 7.773 0.609 RESID 9 (E): N 118.584 118.584 118.971 -0.387 RESID 9 (E): HA 4.039 4.039 4.096 -0.057 RESID 9 (E): C 179.635 179.635 178.733 0.902 RESID 9 (E): CA 59.235 59.235 58.838 0.397 RESID 9 (E): CB 29.358 29.358 29.055 0.302 RESID 9 (E): H 7.908 7.908 7.787 0.121 RESID 10 (K): N 120.956 120.956 120.070 0.886 RESID 10 (K): HA 4.190 4.190 4.128 0.062 RESID 10 (K): C 179.395 179.395 178.776 0.619 RESID 10 (K): CA 59.231 59.231 59.240 -0.009 RESID 10 (K): CB 32.211 32.211 32.407 -0.196 RESID 10 (K): H 8.009 8.009 7.573 0.436 RESID 11 (V): N 119.577 119.577 117.605 1.972 RESID 11 (V): HA 3.844 3.844 3.747 0.097 RESID 11 (V): C 177.078 177.078 177.648 -0.570 RESID 11 (V): CA 66.407 66.407 65.689 0.718 RESID 11 (V): CB 31.252 31.252 31.384 -0.132 RESID 11 (V): H 8.488 8.488 7.651 0.837 RESID 12 (K): N 122.864 122.864 120.011 2.853 RESID 12 (K): HA 4.189 4.189 3.968 0.221 RESID 12 (K): C 178.755 178.755 178.575 0.180 RESID 12 (K): CA 59.375 59.375 59.742 -0.367 RESID 12 (K): CB 31.991 31.991 32.260 -0.269 RESID 12 (K): H 7.944 7.944 7.574 0.370 RESID 13 (A): N 121.202 121.202 120.384 0.818 RESID 13 (A): HA 4.209 4.209 4.267 -0.058 RESID 13 (A): C 181.060 181.060 179.246 1.814 RESID 13 (A): CA 54.710 54.710 54.121 0.589 RESID 13 (A): CB 17.861 17.861 18.505 -0.644 RESID 13 (A): H 7.563 7.563 7.425 0.138 RESID 14 (L): N 120.014 120.014 119.724 0.290 RESID 14 (L): HA 4.072 4.072 4.013 0.058 RESID 14 (L): C 177.862 177.862 178.129 -0.267 RESID 14 (L): CA 57.864 57.864 57.331 0.533 RESID 14 (L): CB 41.539 41.539 42.093 -0.554 RESID 14 (L): H 8.087 8.087 7.511 0.576 RESID 15 (E): N 121.644 121.644 120.126 1.518 RESID 15 (E): HA 3.692 3.692 4.003 -0.311 RESID 15 (E): C 177.819 177.819 178.258 -0.439 RESID 15 (E): CA 59.239 59.239 59.305 -0.066 RESID 15 (E): CB 28.865 28.865 29.475 -0.610 RESID 15 (E): H 8.542 8.542 7.708 0.834 RESID 16 (E): N 116.016 116.016 118.553 -2.537 RESID 16 (E): HA 3.955 3.955 3.988 -0.033 RESID 16 (E): C 179.159 179.159 179.030 0.129 RESID 16 (E): CA 59.324 59.324 59.118 0.206 RESID 16 (E): CB 29.060 29.060 29.334 -0.274 RESID 16 (E): H 7.492 7.492 8.093 -0.601 RESID 17 (K): N 118.546 118.546 119.366 -0.820 RESID 17 (K): HA 4.117 4.117 4.140 -0.023 RESID 17 (K): C 178.976 178.976 178.687 0.289 RESID 17 (K): CA 58.837 58.837 58.870 -0.033 RESID 17 (K): CB 32.538 32.538 32.506 0.032 RESID 17 (K): H 7.720 7.720 7.487 0.233 RESID 18 (V): N 118.376 118.376 118.966 -0.590 RESID 18 (V): HA 3.711 3.711 3.686 0.025 RESID 18 (V): C 178.765 178.765 178.607 0.158 RESID 18 (V): CA 66.237 66.237 66.084 0.153 RESID 18 (V): CB 31.682 31.682 31.691 -0.009 RESID 18 (V): H 8.754 8.754 7.436 1.318 RESID 19 (K): N 118.817 118.817 118.514 0.303 RESID 19 (K): HA 4.078 4.078 3.986 0.092 RESID 19 (K): C 178.049 178.049 177.755 0.294 RESID 19 (K): CA 59.731 59.731 59.090 0.641 RESID 19 (K): CB 32.523 32.523 32.112 0.411 RESID 19 (K): H 8.299 8.299 8.527 -0.228 RESID 20 (A): N 119.656 119.656 119.574 0.082 RESID 20 (A): HA 4.347 4.347 4.382 -0.035 RESID 20 (A): C 178.532 178.532 177.925 0.607 RESID 20 (A): CA 52.853 52.853 52.262 0.591 RESID 20 (A): CB 18.832 18.832 19.464 -0.632 RESID 20 (A): H 7.425 7.425 7.620 -0.195 RESID 21 (L): N 118.594 118.594 120.474 -1.880 RESID 21 (L): HA 4.297 4.297 4.505 -0.208 RESID 21 (L): C 177.784 177.784 177.513 0.271 RESID 21 (L): CA 55.750 55.750 55.213 0.537 RESID 21 (L): CB 42.898 42.898 42.290 0.608 RESID 21 (L): H 7.508 7.508 8.100 -0.592 RESID 22 (G): N 106.650 106.650 106.710 -0.060 RESID 22 (G): C 173.605 173.605 173.773 -0.168 RESID 22 (G): CA 45.330 45.330 44.731 0.599 RESID 22 (G): H 7.814 7.814 8.486 -0.672 RESID 23 (G): N 108.011 108.011 105.797 2.214 RESID 23 (G): C 174.061 174.061 172.821 1.240 RESID 23 (G): CA 44.772 44.772 45.377 -0.605 RESID 23 (G): H 8.139 8.139 7.656 0.483 RESID 24 (G): N 107.826 107.826 106.141 1.685 RESID 24 (G): C 175.046 175.046 173.844 1.202 RESID 24 (G): CA 44.422 44.422 45.596 -1.174 RESID 24 (G): H 8.497 8.497 8.486 0.011 RESID 25 (G): N 108.830 108.830 108.981 -0.151 RESID 25 (G): C 176.272 176.272 174.559 1.713 RESID 25 (G): CA 47.101 47.101 45.886 1.216 RESID 25 (G): H 8.616 8.616 7.804 0.812 RESID 26 (R): N 123.109 123.109 122.507 0.602 RESID 26 (R): HA 4.283 4.283 4.196 0.087 RESID 26 (R): C 177.848 177.848 178.674 -0.826 RESID 26 (R): CA 57.663 57.663 58.308 -0.645 RESID 26 (R): CB 29.811 29.811 29.751 0.060 RESID 26 (R): H 8.770 8.770 8.516 0.254 RESID 27 (I): N 118.104 118.104 118.530 -0.426 RESID 27 (I): HA 3.787 3.787 3.700 0.087 RESID 27 (I): C 177.473 177.473 177.623 -0.150 RESID 27 (I): CA 63.036 63.036 64.844 -1.808 RESID 27 (I): CB 36.664 36.664 37.531 -0.867 RESID 27 (I): H 7.708 7.708 8.216 -0.508 RESID 28 (E): N 119.934 119.934 120.123 -0.189 RESID 28 (E): HA 3.954 3.954 3.845 0.109 RESID 28 (E): C 179.514 179.514 178.449 1.065 RESID 28 (E): CA 59.450 59.450 60.277 -0.827 RESID 28 (E): CB 29.600 29.600 29.317 0.283 RESID 28 (E): H 7.872 7.872 8.247 -0.375 RESID 29 (E): N 118.134 118.134 119.440 -1.306 RESID 29 (E): HA 4.028 4.028 4.072 -0.044 RESID 29 (E): C 179.182 179.182 179.163 0.019 RESID 29 (E): CA 59.173 59.173 59.142 0.031 RESID 29 (E): CB 29.503 29.503 29.476 0.027 RESID 29 (E): H 8.166 8.166 7.758 0.408 RESID 30 (L): N 120.242 120.242 117.795 2.447 RESID 30 (L): HA 4.028 4.028 4.105 -0.077 RESID 30 (L): C 178.796 178.796 178.721 0.075 RESID 30 (L): CA 57.654 57.654 57.345 0.309 RESID 30 (L): CB 41.629 41.629 41.838 -0.209 RESID 30 (L): H 7.695 7.695 7.527 0.168 RESID 31 (K): N 120.506 120.506 120.322 0.184 RESID 31 (K): HA 3.532 3.532 4.047 -0.515 RESID 31 (K): C 178.919 178.919 178.296 0.623 RESID 31 (K): CA 60.240 60.240 59.337 0.903 RESID 31 (K): CB 32.015 32.015 32.264 -0.249 RESID 31 (K): H 8.561 8.561 7.824 0.737 RESID 32 (K): N 118.566 118.566 118.469 0.097 RESID 32 (K): C 179.392 179.392 179.335 0.057 RESID 32 (K): CA 59.356 59.356 59.675 -0.319 RESID 32 (K): CB 32.117 32.117 32.430 -0.313 RESID 32 (K): H 7.699 7.699 7.558 0.141 RESID 33 (K): N 118.964 118.964 118.370 0.594 RESID 33 (K): HA 4.117 4.117 4.229 -0.112 RESID 33 (K): C 178.355 178.355 178.432 -0.077 RESID 33 (K): CA 58.633 58.633 58.708 -0.075 RESID 33 (K): CB 31.904 31.904 32.427 -0.523 RESID 33 (K): H 7.752 7.752 7.544 0.208 RESID 34 (C): N 119.956 119.956 119.307 0.649 RESID 34 (C): HA 3.967 3.967 4.103 -0.136 RESID 34 (C): C 175.521 175.521 176.698 -1.177 RESID 34 (C): CA 60.987 60.987 63.095 -2.108 RESID 34 (C): CB 36.600 36.600 26.687 9.913 RESID 34 (C): H 8.393 8.393 7.570 0.823 RESID 35 (E): N 120.327 120.327 119.513 0.814 RESID 35 (E): HA 3.891 3.891 3.939 -0.048 RESID 35 (E): C 179.684 179.684 178.519 1.165 RESID 35 (E): CA 60.059 60.059 59.283 0.776 RESID 35 (E): CB 29.718 29.718 28.584 1.133 RESID 35 (E): H 8.558 8.558 7.912 0.646 RESID 36 (E): N 120.190 120.190 119.888 0.302 RESID 36 (E): HA 4.051 4.051 4.036 0.015 RESID 36 (E): C 179.408 179.408 178.834 0.574 RESID 36 (E): CA 59.148 59.148 58.812 0.336 RESID 36 (E): CB 29.766 29.766 29.845 -0.079 RESID 36 (E): H 8.038 8.038 7.627 0.411 RESID 37 (L): N 121.102 121.102 120.722 0.380 RESID 37 (L): HA 4.079 4.079 4.165 -0.086 RESID 37 (L): C 178.279 178.279 178.327 -0.048 RESID 37 (L): CA 57.803 57.803 57.286 0.517 RESID 37 (L): CB 41.502 41.502 41.623 -0.121 RESID 37 (L): H 8.065 8.065 7.429 0.636 RESID 38 (K): N 119.980 119.980 119.232 0.748 RESID 38 (K): HA 3.851 3.851 3.835 0.016 RESID 38 (K): C 178.919 178.919 179.170 -0.251 RESID 38 (K): CA 60.794 60.794 59.946 0.848 RESID 38 (K): CB 32.863 32.863 32.376 0.487 RESID 38 (K): H 8.741 8.741 7.534 1.207 RESID 39 (K): N 118.307 118.307 117.454 0.853 RESID 39 (K): HA 4.125 4.125 3.987 0.138 RESID 39 (K): C 178.622 178.622 178.359 0.263 RESID 39 (K): CA 58.993 58.993 59.296 -0.303 RESID 39 (K): CB 32.097 32.097 31.940 0.157 RESID 39 (K): H 7.584 7.584 7.768 -0.184 RESID 40 (K): N 118.826 118.826 119.582 -0.756 RESID 40 (K): HA 4.069 4.069 4.139 -0.070 RESID 40 (K): C 179.802 179.802 178.687 1.115 RESID 40 (K): CA 59.322 59.322 58.665 0.657 RESID 40 (K): CB 32.505 32.505 32.278 0.227 RESID 40 (K): H 7.945 7.945 7.279 0.666 RESID 41 (I): N 118.958 118.958 118.863 0.095 RESID 41 (I): HA 3.659 3.659 3.807 -0.148 RESID 41 (I): C 178.146 178.146 176.945 1.201 RESID 41 (I): CA 65.037 65.037 64.138 0.899 RESID 41 (I): CB 37.950 37.950 37.735 0.215 RESID 41 (I): H 8.369 8.369 7.986 0.383 RESID 42 (E): N 120.331 120.331 116.890 3.441 RESID 42 (E): HA 4.094 4.094 4.097 -0.003 RESID 42 (E): C 178.697 178.697 177.581 1.116 RESID 42 (E): CA 58.927 58.927 58.622 0.305 RESID 42 (E): CB 29.399 29.399 30.299 -0.900 RESID 42 (E): H 7.805 7.805 7.623 0.182 RESID 43 (E): N 117.120 117.120 116.453 0.667 RESID 43 (E): HA 4.291 4.291 4.218 0.073 RESID 43 (E): C 177.551 177.551 177.619 -0.068 RESID 43 (E): CA 56.800 56.800 57.154 -0.354 RESID 43 (E): CB 29.931 29.931 29.734 0.197 RESID 43 (E): H 7.701 7.701 7.562 0.139 RESID 44 (L): N 120.940 120.940 121.016 -0.076 RESID 44 (L): HA 4.251 4.251 4.026 0.225 RESID 44 (L): C 178.596 178.596 176.932 1.664 RESID 44 (L): CA 56.448 56.448 55.253 1.195 RESID 44 (L): CB 42.519 42.519 42.502 0.017 RESID 44 (L): H 7.581 7.581 7.378 0.203 RESID 45 (G): N 108.689 108.689 108.628 0.061 RESID 45 (G): C 174.853 174.853 173.553 1.300 RESID 45 (G): CA 46.233 46.233 45.169 1.064 RESID 45 (G): H 8.232 8.232 8.315 -0.083 RESID 46 (G): N 108.029 108.029 108.860 -0.831 RESID 46 (G): C 174.351 174.351 174.161 0.190 RESID 46 (G): CA 45.105 45.105 45.020 0.085 RESID 46 (G): H 8.176 8.176 8.113 0.063 RESID 47 (G): N 108.183 108.183 108.518 -0.335 RESID 47 (G): C 174.671 174.671 175.299 -0.628 RESID 47 (G): CA 45.254 45.254 44.614 0.640 RESID 47 (G): H 8.290 8.290 8.125 0.165 RESID 48 (G): N 108.616 108.616 107.987 0.629 RESID 48 (G): C 174.321 174.321 174.559 -0.238 RESID 48 (G): CA 45.192 45.192 44.998 0.194 RESID 48 (G): H 8.027 8.027 8.629 -0.602 RESID 49 (E): N 121.057 121.057 120.268 0.789 RESID 49 (E): HA 4.425 4.425 4.428 -0.003 RESID 49 (E): C 177.072 177.072 177.973 -0.901 RESID 49 (E): CA 56.330 56.330 57.418 -1.088 RESID 49 (E): CB 29.602 29.602 29.923 -0.321 RESID 49 (E): H 8.486 8.486 8.212 0.274 RESID 50 (V): N 122.122 122.122 119.509 2.613 RESID 50 (V): HA 3.792 3.792 3.680 0.112 RESID 50 (V): C 176.774 176.774 177.772 -0.998 RESID 50 (V): CA 64.864 64.864 65.820 -0.956 RESID 50 (V): CB 32.179 32.179 31.354 0.825 RESID 50 (V): H 8.095 8.095 8.070 0.025 RESID 51 (K): N 120.602 120.602 118.190 2.412 RESID 51 (K): HA 4.195 4.195 3.996 0.199 RESID 51 (K): C 178.530 178.530 178.106 0.424 RESID 51 (K): CA 59.348 59.348 59.237 0.111 RESID 51 (K): CB 32.265 32.265 32.186 0.079 RESID 51 (K): H 8.268 8.268 8.075 0.193 RESID 52 (K): N 117.547 117.547 120.574 -3.027 RESID 52 (K): HA 4.162 4.162 4.073 0.089 RESID 52 (K): C 179.132 179.132 178.809 0.323 RESID 52 (K): CA 58.811 58.811 58.785 0.026 RESID 52 (K): CB 32.054 32.054 31.884 0.170 RESID 52 (K): H 7.595 7.595 7.702 -0.107 RESID 53 (V): N 119.190 119.190 118.073 1.117 RESID 53 (V): HA 3.767 3.767 3.730 0.037 RESID 53 (V): C 177.933 177.933 177.899 0.034 RESID 53 (V): CA 66.065 66.065 66.348 -0.283 RESID 53 (V): CB 31.248 31.248 30.884 0.363 RESID 53 (V): H 7.597 7.597 7.520 0.077 RESID 54 (E): N 120.226 120.226 119.828 0.398 RESID 54 (E): HA 3.833 3.833 4.002 -0.169 RESID 54 (E): C 179.352 179.352 178.516 0.836 RESID 54 (E): CA 59.153 59.153 59.809 -0.656 RESID 54 (E): CB 29.224 29.224 29.392 -0.168 RESID 54 (E): H 8.609 8.609 7.696 0.913 RESID 55 (E): N 119.148 119.148 119.357 -0.209 RESID 55 (E): HA 4.084 4.084 4.093 -0.009 RESID 55 (E): C 179.084 179.084 178.924 0.160 RESID 55 (E): CA 59.295 59.295 59.072 0.223 RESID 55 (E): CB 29.361 29.361 29.544 -0.183 RESID 55 (E): H 7.713 7.713 7.725 -0.012 RESID 56 (E): N 120.301 120.301 118.451 1.850 RESID 56 (E): HA 4.079 4.079 4.110 -0.031 RESID 56 (E): C 179.773 179.773 178.646 1.127 RESID 56 (E): CA 59.528 59.528 59.307 0.221 RESID 56 (E): CB 30.162 30.162 29.791 0.371 RESID 56 (E): H 7.899 7.899 7.632 0.267 RESID 57 (V): N 121.536 121.536 117.513 4.023 RESID 57 (V): HA 3.540 3.540 3.797 -0.257 RESID 57 (V): C 176.984 176.984 177.840 -0.856 RESID 57 (V): CA 66.734 66.734 65.511 1.223 RESID 57 (V): CB 31.425 31.425 31.508 -0.083 RESID 57 (V): H 8.652 8.652 7.280 1.372 RESID 58 (K): N 120.219 120.219 119.762 0.457 RESID 58 (K): HA 4.199 4.199 4.162 0.037 RESID 58 (K): C 178.972 178.972 178.384 0.588 RESID 58 (K): CA 59.357 59.357 58.588 0.769 RESID 58 (K): CB 32.186 32.186 31.778 0.408 RESID 58 (K): H 7.791 7.791 7.528 0.263 RESID 59 (K): N 118.252 118.252 119.980 -1.728 RESID 59 (K): HA 4.069 4.069 4.150 -0.081 RESID 59 (K): C 179.180 179.180 178.653 0.527 RESID 59 (K): CA 59.285 59.285 59.000 0.285 RESID 59 (K): CB 32.345 32.345 32.543 -0.198 RESID 59 (K): H 7.849 7.849 7.519 0.330 RESID 60 (L): N 121.243 121.243 119.813 1.430 RESID 60 (L): HA 4.242 4.242 4.135 0.107 RESID 60 (L): C 178.413 178.413 178.110 0.303 RESID 60 (L): CA 57.798 57.798 57.264 0.534 RESID 60 (L): CB 41.150 41.150 42.112 -0.962 RESID 60 (L): H 7.825 7.825 7.547 0.278 RESID 61 (E): N 118.844 118.844 120.063 -1.219 RESID 61 (E): HA 3.800 3.800 3.902 -0.102 RESID 61 (E): C 179.078 179.078 178.646 0.432 RESID 61 (E): CA 60.104 60.104 60.004 0.100 RESID 61 (E): CB 29.864 29.864 29.591 0.273 RESID 61 (E): H 8.582 8.582 7.683 0.899 RESID 62 (E): N 117.659 117.659 118.749 -1.090 RESID 62 (E): HA 3.990 3.990 4.057 -0.067 RESID 62 (E): C 178.847 178.847 178.911 -0.064 RESID 62 (E): CA 59.067 59.067 58.968 0.099 RESID 62 (E): CB 29.440 29.440 29.633 -0.193 RESID 62 (E): H 8.032 8.032 7.644 0.388 RESID 63 (E): N 119.290 119.290 119.171 0.119 RESID 63 (E): HA 4.012 4.012 4.070 -0.058 RESID 63 (E): C 179.784 179.784 179.169 0.615 RESID 63 (E): CA 59.300 59.300 59.373 -0.073 RESID 63 (E): CB 29.728 29.728 29.618 0.110 RESID 63 (E): H 7.958 7.958 7.485 0.473 RESID 64 (I): N 118.453 118.453 118.374 0.079 RESID 64 (I): HA 3.711 3.711 3.837 -0.126 RESID 64 (I): C 177.655 177.655 178.014 -0.359 RESID 64 (I): CA 64.256 64.256 63.892 0.363 RESID 64 (I): CB 38.002 38.002 37.713 0.289 RESID 64 (I): H 8.160 8.160 7.537 0.623 RESID 65 (K): N 118.871 118.871 120.002 -1.131 RESID 65 (K): HA 4.111 4.111 4.138 -0.027 RESID 65 (K): C 177.076 177.076 177.685 -0.609 RESID 65 (K): CA 58.421 58.421 58.523 -0.102 RESID 65 (K): CB 32.639 32.639 32.280 0.359 RESID 65 (K): H 7.664 7.664 7.715 -0.051 RESID 66 (K): N 116.944 116.944 118.681 -1.737 RESID 66 (K): HA 4.320 4.320 4.093 0.227 RESID 66 (K): C 175.897 175.897 177.790 -1.893 RESID 66 (K): CA 56.352 56.352 58.028 -1.676 RESID 66 (K): CB 33.024 33.024 32.535 0.489 RESID 66 (K): H 7.246 7.246 7.473 -0.227 N HA C CA CB H RESID 4 (V): -0.942 0.133 -0.150 0.092 0.025 -0.157 RESID 5 (K): 3.559 -0.000 0.318 -0.742 -0.245 -0.558 RESID 6 (A): -0.781 -0.042 1.678 0.561 -0.345 0.480 RESID 7 (L): 0.055 0.112 -0.360 0.365 -0.126 -0.067 RESID 8 (E): 1.900 -0.183 0.795 0.410 0.090 0.609 RESID 9 (E): -0.387 -0.057 0.902 0.397 0.302 0.121 RESID 10 (K): 0.886 0.062 0.619 -0.009 -0.196 0.436 RESID 11 (V): 1.972 0.097 -0.570 0.718 -0.132 0.837 RESID 12 (K): 2.853 0.221 0.180 -0.367 -0.269 0.370 RESID 13 (A): 0.818 -0.058 1.814 0.589 -0.644 0.138 RESID 14 (L): 0.290 0.058 -0.267 0.533 -0.554 0.576 RESID 15 (E): 1.518 -0.311 -0.439 -0.066 -0.610 0.834 RESID 16 (E): -2.537 -0.033 0.129 0.206 -0.274 -0.601 RESID 17 (K): -0.820 -0.023 0.289 -0.033 0.032 0.233 RESID 18 (V): -0.590 0.025 0.158 0.153 -0.009 1.318 RESID 19 (K): 0.303 0.092 0.294 0.641 0.411 -0.228 RESID 20 (A): 0.082 -0.035 0.607 0.591 -0.632 -0.195 RESID 21 (L): -1.880 -0.208 0.271 0.537 0.608 -0.592 RESID 22 (G): -0.060 ----- -0.168 0.599 ----- -0.672 RESID 23 (G): 2.214 ----- 1.240 -0.605 ----- 0.483 RESID 24 (G): 1.685 ----- 1.202 -1.174 ----- 0.011 RESID 25 (G): -0.151 ----- 1.713 1.216 ----- 0.812 RESID 26 (R): 0.602 0.087 -0.826 -0.645 0.060 0.254 RESID 27 (I): -0.426 0.087 -0.150 -1.808 -0.867 -0.508 RESID 28 (E): -0.189 0.109 1.065 -0.827 0.283 -0.375 RESID 29 (E): -1.306 -0.044 0.019 0.031 0.027 0.408 RESID 30 (L): 2.447 -0.077 0.075 0.309 -0.209 0.168 RESID 31 (K): 0.184 -0.515 0.623 0.903 -0.249 0.737 RESID 32 (K): 0.097 ----- 0.057 -0.319 -0.313 0.141 RESID 33 (K): 0.594 -0.112 -0.077 -0.075 -0.523 0.208 RESID 34 (C): 0.649 -0.136 -1.177 -2.108 9.913 0.823 RESID 35 (E): 0.814 -0.048 1.165 0.776 1.133 0.646 RESID 36 (E): 0.302 0.015 0.574 0.336 -0.079 0.411 RESID 37 (L): 0.380 -0.086 -0.048 0.517 -0.121 0.636 RESID 38 (K): 0.748 0.016 -0.251 0.848 0.487 1.207 RESID 39 (K): 0.853 0.138 0.263 -0.303 0.157 -0.184 RESID 40 (K): -0.756 -0.070 1.115 0.657 0.227 0.666 RESID 41 (I): 0.095 -0.148 1.201 0.899 0.215 0.383 RESID 42 (E): 3.441 -0.003 1.116 0.305 -0.900 0.182 RESID 43 (E): 0.667 0.073 -0.068 -0.354 0.197 0.139 RESID 44 (L): -0.076 0.225 1.664 1.195 0.017 0.203 RESID 45 (G): 0.061 ----- 1.300 1.064 ----- -0.083 RESID 46 (G): -0.831 ----- 0.190 0.085 ----- 0.063 RESID 47 (G): -0.335 ----- -0.628 0.640 ----- 0.165 RESID 48 (G): 0.629 ----- -0.238 0.194 ----- -0.602 RESID 49 (E): 0.789 -0.003 -0.901 -1.088 -0.321 0.274 RESID 50 (V): 2.613 0.112 -0.998 -0.956 0.825 0.025 RESID 51 (K): 2.412 0.199 0.424 0.111 0.079 0.193 RESID 52 (K): -3.027 0.089 0.323 0.026 0.170 -0.107 RESID 53 (V): 1.117 0.037 0.034 -0.283 0.363 0.077 RESID 54 (E): 0.398 -0.169 0.836 -0.656 -0.168 0.913 RESID 55 (E): -0.209 -0.009 0.160 0.223 -0.183 -0.012 RESID 56 (E): 1.850 -0.031 1.127 0.221 0.371 0.267 RESID 57 (V): 4.023 -0.257 -0.856 1.223 -0.083 1.372 RESID 58 (K): 0.457 0.037 0.588 0.769 0.408 0.263 RESID 59 (K): -1.728 -0.081 0.527 0.285 -0.198 0.330 RESID 60 (L): 1.430 0.107 0.303 0.534 -0.962 0.278 RESID 61 (E): -1.219 -0.102 0.432 0.100 0.273 0.899 RESID 62 (E): -1.090 -0.067 -0.064 0.099 -0.193 0.388 RESID 63 (E): 0.119 -0.058 0.615 -0.073 0.110 0.473 RESID 64 (I): 0.079 -0.126 -0.359 0.363 0.289 0.623 RESID 65 (K): -1.131 -0.027 -0.609 -0.102 0.359 -0.051 RESID 66 (K): -1.737 0.227 -1.893 -1.676 0.489 -0.227 DATA CS_STAT_INFO N RMS: 1.457 ppm Count: 63 Average Difference: -0.377 +/- 1.418 ppm DATA CS_STAT_INFO HA RMS: 0.159 ppm Count: 71 Average Difference: 0.003 +/- 0.160 ppm DATA CS_STAT_INFO C RMS: 0.798 ppm Count: 64 Average Difference: -0.278 +/- 0.753 ppm DATA CS_STAT_INFO CA RMS: 0.726 ppm Count: 64 Average Difference: -0.117 +/- 0.722 ppm DATA CS_STAT_INFO CB RMS: 1.386 ppm Count: 56 Average Difference: -0.147 +/- 1.391 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 64 Average Difference: -0.241 +/- 0.467 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.246 4.246 4.180 0.066 RESID 3 (R): C 178.379 178.379 177.641 0.738 RESID 3 (R): CA 58.367 58.367 58.202 0.165 RESID 3 (R): CB 30.691 30.691 30.379 0.312 RESID 3 (R): H 7.905 7.905 8.889 -0.984 RESID 4 (V): N 118.966 118.966 118.153 0.813 RESID 4 (V): HA 3.803 3.803 3.765 0.038 RESID 4 (V): C 176.968 176.968 177.370 -0.402 RESID 4 (V): CA 65.441 65.441 65.432 0.009 RESID 4 (V): CB 31.710 31.710 31.424 0.286 RESID 4 (V): H 8.070 8.070 8.203 -0.133 RESID 5 (K): N 122.058 122.058 119.922 2.136 RESID 5 (K): HA 4.154 4.154 4.106 0.048 RESID 5 (K): C 178.553 178.553 178.379 0.174 RESID 5 (K): CA 58.712 58.712 59.358 -0.645 RESID 5 (K): CB 31.788 31.788 32.192 -0.404 RESID 5 (K): H 7.798 7.798 7.557 0.241 RESID 6 (A): N 119.955 119.955 120.045 -0.090 RESID 6 (A): HA 4.198 4.198 4.228 -0.030 RESID 6 (A): C 180.974 180.974 179.055 1.919 RESID 6 (A): CA 54.850 54.850 54.266 0.584 RESID 6 (A): CB 17.995 17.995 18.521 -0.526 RESID 6 (A): H 7.928 7.928 7.485 0.443 RESID 7 (L): N 119.211 119.211 119.639 -0.428 RESID 7 (L): HA 4.124 4.124 4.002 0.122 RESID 7 (L): C 178.353 178.353 178.597 -0.244 RESID 7 (L): CA 57.658 57.658 57.187 0.471 RESID 7 (L): CB 41.971 41.971 42.023 -0.052 RESID 7 (L): H 7.594 7.594 7.748 -0.154 RESID 8 (E): N 120.258 120.258 118.117 2.141 RESID 8 (E): HA 3.846 3.846 4.012 -0.166 RESID 8 (E): C 179.546 179.546 178.771 0.775 RESID 8 (E): CA 60.006 60.006 59.601 0.405 RESID 8 (E): CB 29.683 29.683 29.484 0.199 RESID 8 (E): H 8.382 8.382 7.828 0.554 RESID 9 (E): N 118.584 118.584 118.927 -0.343 RESID 9 (E): HA 4.039 4.039 4.115 -0.076 RESID 9 (E): C 179.635 179.635 178.623 1.012 RESID 9 (E): CA 59.235 59.235 58.737 0.498 RESID 9 (E): CB 29.358 29.358 29.164 0.194 RESID 9 (E): H 7.908 7.908 7.753 0.155 RESID 10 (K): N 120.956 120.956 119.936 1.020 RESID 10 (K): HA 4.190 4.190 4.125 0.065 RESID 10 (K): C 179.395 179.395 178.949 0.446 RESID 10 (K): CA 59.231 59.231 59.255 -0.025 RESID 10 (K): CB 32.211 32.211 32.668 -0.457 RESID 10 (K): H 8.009 8.009 7.466 0.543 RESID 11 (V): N 119.577 119.577 118.131 1.446 RESID 11 (V): HA 3.844 3.844 3.727 0.117 RESID 11 (V): C 177.078 177.078 177.482 -0.404 RESID 11 (V): CA 66.407 66.407 65.342 1.065 RESID 11 (V): CB 31.252 31.252 30.828 0.424 RESID 11 (V): H 8.488 8.488 7.510 0.978 RESID 12 (K): N 122.864 122.864 119.786 3.078 RESID 12 (K): HA 4.189 4.189 3.926 0.263 RESID 12 (K): C 178.755 178.755 178.371 0.384 RESID 12 (K): CA 59.375 59.375 59.789 -0.414 RESID 12 (K): CB 31.991 31.991 32.090 -0.100 RESID 12 (K): H 7.944 7.944 7.617 0.327 RESID 13 (A): N 121.202 121.202 120.945 0.257 RESID 13 (A): HA 4.209 4.209 4.226 -0.017 RESID 13 (A): C 181.060 181.060 179.592 1.468 RESID 13 (A): CA 54.710 54.710 54.284 0.426 RESID 13 (A): CB 17.861 17.861 18.325 -0.464 RESID 13 (A): H 7.563 7.563 7.481 0.082 RESID 14 (L): N 120.014 120.014 119.515 0.499 RESID 14 (L): HA 4.072 4.072 3.974 0.098 RESID 14 (L): C 177.862 177.862 178.353 -0.491 RESID 14 (L): CA 57.864 57.864 57.307 0.557 RESID 14 (L): CB 41.539 41.539 41.951 -0.412 RESID 14 (L): H 8.087 8.087 7.493 0.594 RESID 15 (E): N 121.644 121.644 119.788 1.856 RESID 15 (E): HA 3.692 3.692 4.018 -0.326 RESID 15 (E): C 177.819 177.819 178.289 -0.470 RESID 15 (E): CA 59.239 59.239 59.165 0.074 RESID 15 (E): CB 28.865 28.865 29.638 -0.773 RESID 15 (E): H 8.542 8.542 7.663 0.879 RESID 16 (E): N 116.016 116.016 118.805 -2.789 RESID 16 (E): HA 3.955 3.955 3.996 -0.041 RESID 16 (E): C 179.159 179.159 179.195 -0.036 RESID 16 (E): CA 59.324 59.324 59.274 0.050 RESID 16 (E): CB 29.060 29.060 29.146 -0.086 RESID 16 (E): H 7.492 7.492 7.901 -0.409 RESID 17 (K): N 118.546 118.546 118.605 -0.059 RESID 17 (K): HA 4.117 4.117 4.128 -0.011 RESID 17 (K): C 178.976 178.976 178.244 0.732 RESID 17 (K): CA 58.837 58.837 58.877 -0.040 RESID 17 (K): CB 32.538 32.538 32.556 -0.018 RESID 17 (K): H 7.720 7.720 7.422 0.298 RESID 18 (V): N 118.376 118.376 118.903 -0.527 RESID 18 (V): HA 3.711 3.711 3.785 -0.074 RESID 18 (V): C 178.765 178.765 178.339 0.426 RESID 18 (V): CA 66.237 66.237 65.947 0.290 RESID 18 (V): CB 31.682 31.682 32.068 -0.386 RESID 18 (V): H 8.754 8.754 7.312 1.442 RESID 19 (K): N 118.817 118.817 118.852 -0.035 RESID 19 (K): HA 4.078 4.078 3.949 0.129 RESID 19 (K): C 178.049 178.049 177.689 0.360 RESID 19 (K): CA 59.731 59.731 59.404 0.327 RESID 19 (K): CB 32.523 32.523 32.214 0.309 RESID 19 (K): H 8.299 8.299 8.529 -0.230 RESID 20 (A): N 119.656 119.656 118.915 0.741 RESID 20 (A): HA 4.347 4.347 4.332 0.015 RESID 20 (A): C 178.532 178.532 178.486 0.046 RESID 20 (A): CA 52.853 52.853 52.898 -0.045 RESID 20 (A): CB 18.832 18.832 18.845 -0.012 RESID 20 (A): H 7.425 7.425 7.474 -0.049 RESID 21 (L): N 118.594 118.594 119.216 -0.622 RESID 21 (L): HA 4.297 4.297 4.057 0.240 RESID 21 (L): C 177.784 177.784 177.668 0.116 RESID 21 (L): CA 55.750 55.750 56.673 -0.923 RESID 21 (L): CB 42.898 42.898 42.645 0.253 RESID 21 (L): H 7.508 7.508 7.915 -0.407 RESID 22 (G): N 106.650 106.650 104.234 2.416 RESID 22 (G): C 173.605 173.605 172.392 1.213 RESID 22 (G): CA 45.330 45.330 44.617 0.713 RESID 22 (G): H 7.814 7.814 7.758 0.056 RESID 23 (G): N 108.011 108.011 107.967 0.044 RESID 23 (G): C 174.061 174.061 172.821 1.240 RESID 23 (G): CA 44.772 44.772 45.241 -0.469 RESID 23 (G): H 8.139 8.139 8.058 0.081 RESID 24 (G): N 107.826 107.826 109.620 -1.794 RESID 24 (G): C 175.046 175.046 174.391 0.655 RESID 24 (G): CA 44.422 44.422 44.692 -0.270 RESID 24 (G): H 8.497 8.497 8.171 0.326 RESID 25 (G): N 108.830 108.830 112.198 -3.368 RESID 25 (G): C 176.272 176.272 175.743 0.529 RESID 25 (G): CA 47.101 47.101 45.528 1.573 RESID 25 (G): H 8.616 8.616 8.321 0.295 RESID 26 (R): N 123.109 123.109 124.961 -1.852 RESID 26 (R): HA 4.283 4.283 4.110 0.173 RESID 26 (R): C 177.848 177.848 177.676 0.172 RESID 26 (R): CA 57.663 57.663 58.164 -0.501 RESID 26 (R): CB 29.811 29.811 29.444 0.367 RESID 26 (R): H 8.770 8.770 8.607 0.163 RESID 27 (I): N 118.104 118.104 119.825 -1.721 RESID 27 (I): HA 3.787 3.787 3.823 -0.036 RESID 27 (I): C 177.473 177.473 177.495 -0.022 RESID 27 (I): CA 63.036 63.036 64.158 -1.122 RESID 27 (I): CB 36.664 36.664 37.679 -1.015 RESID 27 (I): H 7.708 7.708 7.586 0.122 RESID 28 (E): N 119.934 119.934 120.689 -0.755 RESID 28 (E): HA 3.954 3.954 3.912 0.042 RESID 28 (E): C 179.514 179.514 178.391 1.123 RESID 28 (E): CA 59.450 59.450 59.970 -0.520 RESID 28 (E): CB 29.600 29.600 29.402 0.198 RESID 28 (E): H 7.872 7.872 7.809 0.063 RESID 29 (E): N 118.134 118.134 119.718 -1.584 RESID 29 (E): HA 4.028 4.028 4.092 -0.064 RESID 29 (E): C 179.182 179.182 179.268 -0.086 RESID 29 (E): CA 59.173 59.173 59.214 -0.041 RESID 29 (E): CB 29.503 29.503 29.460 0.043 RESID 29 (E): H 8.166 8.166 7.593 0.573 RESID 30 (L): N 120.242 120.242 117.732 2.510 RESID 30 (L): HA 4.028 4.028 4.077 -0.049 RESID 30 (L): C 178.796 178.796 178.861 -0.065 RESID 30 (L): CA 57.654 57.654 56.735 0.919 RESID 30 (L): CB 41.629 41.629 41.729 -0.100 RESID 30 (L): H 7.695 7.695 7.629 0.066 RESID 31 (K): N 120.506 120.506 120.327 0.179 RESID 31 (K): HA 3.532 3.532 4.033 -0.501 RESID 31 (K): C 178.919 178.919 178.265 0.654 RESID 31 (K): CA 60.240 60.240 59.285 0.955 RESID 31 (K): CB 32.015 32.015 32.275 -0.260 RESID 31 (K): H 8.561 8.561 7.612 0.949 RESID 32 (K): N 118.566 118.566 118.878 -0.312 RESID 32 (K): C 179.392 179.392 179.074 0.318 RESID 32 (K): CA 59.356 59.356 59.798 -0.442 RESID 32 (K): CB 32.117 32.117 32.429 -0.312 RESID 32 (K): H 7.699 7.699 7.545 0.154 RESID 33 (K): N 118.964 118.964 118.389 0.575 RESID 33 (K): HA 4.117 4.117 4.163 -0.046 RESID 33 (K): C 178.355 178.355 178.588 -0.233 RESID 33 (K): CA 58.633 58.633 58.911 -0.278 RESID 33 (K): CB 31.904 31.904 32.411 -0.507 RESID 33 (K): H 7.752 7.752 7.548 0.204 RESID 34 (C): N 119.956 119.956 118.924 1.032 RESID 34 (C): HA 3.967 3.967 4.112 -0.145 RESID 34 (C): C 175.521 175.521 176.805 -1.284 RESID 34 (C): CA 60.987 60.987 62.962 -1.975 RESID 34 (C): CB 36.600 36.600 26.672 9.928 RESID 34 (C): H 8.393 8.393 7.563 0.830 RESID 35 (E): N 120.327 120.327 119.794 0.533 RESID 35 (E): HA 3.891 3.891 3.940 -0.049 RESID 35 (E): C 179.684 179.684 178.660 1.024 RESID 35 (E): CA 60.059 60.059 59.177 0.882 RESID 35 (E): CB 29.718 29.718 28.648 1.070 RESID 35 (E): H 8.558 8.558 7.822 0.736 RESID 36 (E): N 120.190 120.190 119.884 0.306 RESID 36 (E): HA 4.051 4.051 3.999 0.052 RESID 36 (E): C 179.408 179.408 178.954 0.454 RESID 36 (E): CA 59.148 59.148 58.950 0.198 RESID 36 (E): CB 29.766 29.766 29.786 -0.020 RESID 36 (E): H 8.038 8.038 7.632 0.406 RESID 37 (L): N 121.102 121.102 119.548 1.554 RESID 37 (L): HA 4.079 4.079 4.185 -0.106 RESID 37 (L): C 178.279 178.279 178.330 -0.051 RESID 37 (L): CA 57.803 57.803 57.498 0.305 RESID 37 (L): CB 41.502 41.502 41.735 -0.233 RESID 37 (L): H 8.065 8.065 7.478 0.587 RESID 38 (K): N 119.980 119.980 119.064 0.916 RESID 38 (K): HA 3.851 3.851 3.896 -0.045 RESID 38 (K): C 178.919 178.919 179.130 -0.211 RESID 38 (K): CA 60.794 60.794 59.755 1.040 RESID 38 (K): CB 32.863 32.863 32.247 0.616 RESID 38 (K): H 8.741 8.741 7.808 0.933 RESID 39 (K): N 118.307 118.307 118.017 0.290 RESID 39 (K): HA 4.125 4.125 3.989 0.136 RESID 39 (K): C 178.622 178.622 178.662 -0.040 RESID 39 (K): CA 58.993 58.993 59.169 -0.176 RESID 39 (K): CB 32.097 32.097 31.860 0.237 RESID 39 (K): H 7.584 7.584 7.745 -0.161 RESID 40 (K): N 118.826 118.826 119.103 -0.277 RESID 40 (K): HA 4.069 4.069 4.158 -0.089 RESID 40 (K): C 179.802 179.802 178.818 0.984 RESID 40 (K): CA 59.322 59.322 57.979 1.343 RESID 40 (K): CB 32.505 32.505 31.935 0.570 RESID 40 (K): H 7.945 7.945 7.358 0.587 RESID 41 (I): N 118.958 118.958 117.002 1.956 RESID 41 (I): HA 3.659 3.659 3.817 -0.158 RESID 41 (I): C 178.146 178.146 176.663 1.483 RESID 41 (I): CA 65.037 65.037 63.945 1.092 RESID 41 (I): CB 37.950 37.950 38.206 -0.256 RESID 41 (I): H 8.369 8.369 7.997 0.372 RESID 42 (E): N 120.331 120.331 116.922 3.409 RESID 42 (E): HA 4.094 4.094 4.166 -0.072 RESID 42 (E): C 178.697 178.697 177.554 1.143 RESID 42 (E): CA 58.927 58.927 58.115 0.812 RESID 42 (E): CB 29.399 29.399 30.073 -0.674 RESID 42 (E): H 7.805 7.805 7.656 0.149 RESID 43 (E): N 117.120 117.120 117.997 -0.877 RESID 43 (E): HA 4.291 4.291 4.192 0.099 RESID 43 (E): C 177.551 177.551 177.460 0.091 RESID 43 (E): CA 56.800 56.800 56.902 -0.102 RESID 43 (E): CB 29.931 29.931 29.496 0.435 RESID 43 (E): H 7.701 7.701 7.633 0.068 RESID 44 (L): N 120.940 120.940 121.125 -0.185 RESID 44 (L): HA 4.251 4.251 4.075 0.176 RESID 44 (L): C 178.596 178.596 176.904 1.692 RESID 44 (L): CA 56.448 56.448 55.759 0.689 RESID 44 (L): CB 42.519 42.519 42.502 0.017 RESID 44 (L): H 7.581 7.581 7.412 0.169 RESID 45 (G): N 108.689 108.689 108.179 0.510 RESID 45 (G): C 174.853 174.853 173.178 1.675 RESID 45 (G): CA 46.233 46.233 44.775 1.458 RESID 45 (G): H 8.232 8.232 8.510 -0.278 RESID 46 (G): N 108.029 108.029 108.038 -0.009 RESID 46 (G): C 174.351 174.351 174.362 -0.011 RESID 46 (G): CA 45.105 45.105 44.371 0.734 RESID 46 (G): H 8.176 8.176 8.060 0.116 RESID 47 (G): N 108.183 108.183 108.533 -0.350 RESID 47 (G): C 174.671 174.671 174.223 0.448 RESID 47 (G): CA 45.254 45.254 44.923 0.331 RESID 47 (G): H 8.290 8.290 8.320 -0.030 RESID 48 (G): N 108.616 108.616 110.682 -2.066 RESID 48 (G): C 174.321 174.321 174.064 0.257 RESID 48 (G): CA 45.192 45.192 45.537 -0.345 RESID 48 (G): H 8.027 8.027 8.624 -0.597 RESID 49 (E): N 121.057 121.057 120.443 0.614 RESID 49 (E): HA 4.425 4.425 4.412 0.013 RESID 49 (E): C 177.072 177.072 177.766 -0.694 RESID 49 (E): CA 56.330 56.330 57.520 -1.190 RESID 49 (E): CB 29.602 29.602 30.104 -0.502 RESID 49 (E): H 8.486 8.486 8.315 0.172 RESID 50 (V): N 122.122 122.122 120.142 1.980 RESID 50 (V): HA 3.792 3.792 3.715 0.077 RESID 50 (V): C 176.774 176.774 177.220 -0.446 RESID 50 (V): CA 64.864 64.864 64.719 0.145 RESID 50 (V): CB 32.179 32.179 31.266 0.913 RESID 50 (V): H 8.095 8.095 8.082 0.013 RESID 51 (K): N 120.602 120.602 118.630 1.972 RESID 51 (K): HA 4.195 4.195 4.114 0.081 RESID 51 (K): C 178.530 178.530 178.928 -0.398 RESID 51 (K): CA 59.348 59.348 58.922 0.426 RESID 51 (K): CB 32.265 32.265 31.950 0.316 RESID 51 (K): H 8.268 8.268 8.343 -0.075 RESID 52 (K): N 117.547 117.547 120.761 -3.214 RESID 52 (K): HA 4.162 4.162 4.097 0.065 RESID 52 (K): C 179.132 179.132 178.871 0.261 RESID 52 (K): CA 58.811 58.811 59.411 -0.600 RESID 52 (K): CB 32.054 32.054 32.279 -0.225 RESID 52 (K): H 7.595 7.595 7.627 -0.032 RESID 53 (V): N 119.190 119.190 118.344 0.846 RESID 53 (V): HA 3.767 3.767 3.702 0.065 RESID 53 (V): C 177.933 177.933 178.100 -0.167 RESID 53 (V): CA 66.065 66.065 66.340 -0.275 RESID 53 (V): CB 31.248 31.248 31.499 -0.251 RESID 53 (V): H 7.597 7.597 7.589 0.008 RESID 54 (E): N 120.226 120.226 119.291 0.935 RESID 54 (E): HA 3.833 3.833 3.983 -0.150 RESID 54 (E): C 179.352 179.352 178.471 0.881 RESID 54 (E): CA 59.153 59.153 59.702 -0.549 RESID 54 (E): CB 29.224 29.224 29.503 -0.279 RESID 54 (E): H 8.609 8.609 7.723 0.886 RESID 55 (E): N 119.148 119.148 119.131 0.017 RESID 55 (E): HA 4.084 4.084 4.080 0.004 RESID 55 (E): C 179.084 179.084 178.818 0.266 RESID 55 (E): CA 59.295 59.295 59.047 0.248 RESID 55 (E): CB 29.361 29.361 29.574 -0.213 RESID 55 (E): H 7.713 7.713 7.722 -0.009 RESID 56 (E): N 120.301 120.301 119.064 1.237 RESID 56 (E): HA 4.079 4.079 4.113 -0.034 RESID 56 (E): C 179.773 179.773 178.872 0.901 RESID 56 (E): CA 59.528 59.528 59.430 0.098 RESID 56 (E): CB 30.162 30.162 29.704 0.458 RESID 56 (E): H 7.899 7.899 7.559 0.340 RESID 57 (V): N 121.536 121.536 118.085 3.451 RESID 57 (V): HA 3.540 3.540 3.874 -0.334 RESID 57 (V): C 176.984 176.984 177.956 -0.972 RESID 57 (V): CA 66.734 66.734 64.635 2.099 RESID 57 (V): CB 31.425 31.425 30.806 0.619 RESID 57 (V): H 8.652 8.652 7.560 1.092 RESID 58 (K): N 120.219 120.219 120.152 0.067 RESID 58 (K): HA 4.199 4.199 4.097 0.102 RESID 58 (K): C 178.972 178.972 178.489 0.483 RESID 58 (K): CA 59.357 59.357 59.170 0.187 RESID 58 (K): CB 32.186 32.186 32.080 0.106 RESID 58 (K): H 7.791 7.791 7.490 0.301 RESID 59 (K): N 118.252 118.252 119.925 -1.673 RESID 59 (K): HA 4.069 4.069 4.147 -0.078 RESID 59 (K): C 179.180 179.180 178.217 0.963 RESID 59 (K): CA 59.285 59.285 59.290 -0.005 RESID 59 (K): CB 32.345 32.345 32.386 -0.041 RESID 59 (K): H 7.849 7.849 7.516 0.333 RESID 60 (L): N 121.243 121.243 119.642 1.601 RESID 60 (L): HA 4.242 4.242 4.135 0.107 RESID 60 (L): C 178.413 178.413 178.088 0.325 RESID 60 (L): CA 57.798 57.798 57.188 0.610 RESID 60 (L): CB 41.150 41.150 42.151 -1.001 RESID 60 (L): H 7.825 7.825 7.576 0.249 RESID 61 (E): N 118.844 118.844 120.153 -1.309 RESID 61 (E): HA 3.800 3.800 3.925 -0.125 RESID 61 (E): C 179.078 179.078 178.555 0.523 RESID 61 (E): CA 60.104 60.104 59.920 0.183 RESID 61 (E): CB 29.864 29.864 29.672 0.192 RESID 61 (E): H 8.582 8.582 7.724 0.858 RESID 62 (E): N 117.659 117.659 118.646 -0.987 RESID 62 (E): HA 3.990 3.990 4.042 -0.052 RESID 62 (E): C 178.847 178.847 178.915 -0.068 RESID 62 (E): CA 59.067 59.067 58.952 0.115 RESID 62 (E): CB 29.440 29.440 29.662 -0.222 RESID 62 (E): H 8.032 8.032 7.630 0.402 RESID 63 (E): N 119.290 119.290 119.475 -0.185 RESID 63 (E): HA 4.012 4.012 4.086 -0.074 RESID 63 (E): C 179.784 179.784 179.367 0.417 RESID 63 (E): CA 59.300 59.300 59.235 0.065 RESID 63 (E): CB 29.728 29.728 29.486 0.242 RESID 63 (E): H 7.958 7.958 7.440 0.518 RESID 64 (I): N 118.453 118.453 119.135 -0.682 RESID 64 (I): HA 3.711 3.711 3.783 -0.072 RESID 64 (I): C 177.655 177.655 177.905 -0.250 RESID 64 (I): CA 64.256 64.256 64.376 -0.120 RESID 64 (I): CB 38.002 38.002 37.577 0.425 RESID 64 (I): H 8.160 8.160 7.612 0.548 RESID 65 (K): N 118.871 118.871 118.399 0.472 RESID 65 (K): HA 4.111 4.111 4.144 -0.033 RESID 65 (K): C 177.076 177.076 177.768 -0.692 RESID 65 (K): CA 58.421 58.421 58.502 -0.081 RESID 65 (K): CB 32.639 32.639 32.164 0.475 RESID 65 (K): H 7.664 7.664 7.695 -0.031 RESID 66 (K): N 116.944 116.944 118.499 -1.555 RESID 66 (K): HA 4.320 4.320 4.130 0.190 RESID 66 (K): C 175.897 175.897 176.646 -0.749 RESID 66 (K): CA 56.352 56.352 58.051 -1.699 RESID 66 (K): CB 33.024 33.024 33.060 -0.036 RESID 66 (K): H 7.246 7.246 7.918 -0.672 N HA C CA CB H RESID 4 (V): 0.813 0.038 -0.402 0.009 0.286 -0.133 RESID 5 (K): 2.136 0.048 0.174 -0.645 -0.404 0.241 RESID 6 (A): -0.090 -0.030 1.919 0.584 -0.526 0.443 RESID 7 (L): -0.428 0.122 -0.244 0.471 -0.052 -0.154 RESID 8 (E): 2.141 -0.166 0.775 0.405 0.199 0.554 RESID 9 (E): -0.343 -0.076 1.012 0.498 0.194 0.155 RESID 10 (K): 1.020 0.065 0.446 -0.025 -0.457 0.543 RESID 11 (V): 1.446 0.117 -0.404 1.065 0.424 0.978 RESID 12 (K): 3.078 0.263 0.384 -0.414 -0.100 0.327 RESID 13 (A): 0.257 -0.017 1.468 0.426 -0.464 0.082 RESID 14 (L): 0.499 0.098 -0.491 0.557 -0.412 0.594 RESID 15 (E): 1.856 -0.326 -0.470 0.074 -0.773 0.879 RESID 16 (E): -2.789 -0.041 -0.036 0.050 -0.086 -0.409 RESID 17 (K): -0.059 -0.011 0.732 -0.040 -0.018 0.298 RESID 18 (V): -0.527 -0.074 0.426 0.290 -0.386 1.442 RESID 19 (K): -0.035 0.129 0.360 0.327 0.309 -0.230 RESID 20 (A): 0.741 0.015 0.046 -0.045 -0.012 -0.049 RESID 21 (L): -0.622 0.240 0.116 -0.923 0.253 -0.407 RESID 22 (G): 2.416 ----- 1.213 0.713 ----- 0.056 RESID 23 (G): 0.044 ----- 1.240 -0.469 ----- 0.081 RESID 24 (G): -1.794 ----- 0.655 -0.270 ----- 0.326 RESID 25 (G): -3.368 ----- 0.529 1.573 ----- 0.295 RESID 26 (R): -1.852 0.173 0.172 -0.501 0.367 0.163 RESID 27 (I): -1.721 -0.036 -0.022 -1.122 -1.015 0.122 RESID 28 (E): -0.755 0.042 1.123 -0.520 0.198 0.063 RESID 29 (E): -1.584 -0.064 -0.086 -0.041 0.043 0.573 RESID 30 (L): 2.510 -0.049 -0.065 0.919 -0.100 0.066 RESID 31 (K): 0.179 -0.501 0.654 0.955 -0.260 0.949 RESID 32 (K): -0.312 ----- 0.318 -0.442 -0.312 0.154 RESID 33 (K): 0.575 -0.046 -0.233 -0.278 -0.507 0.204 RESID 34 (C): 1.032 -0.145 -1.284 -1.975 9.928 0.830 RESID 35 (E): 0.533 -0.049 1.024 0.882 1.070 0.736 RESID 36 (E): 0.306 0.052 0.454 0.198 -0.020 0.406 RESID 37 (L): 1.554 -0.106 -0.051 0.305 -0.233 0.587 RESID 38 (K): 0.916 -0.045 -0.211 1.040 0.616 0.933 RESID 39 (K): 0.290 0.136 -0.040 -0.176 0.237 -0.161 RESID 40 (K): -0.277 -0.089 0.984 1.343 0.570 0.587 RESID 41 (I): 1.956 -0.158 1.483 1.092 -0.256 0.372 RESID 42 (E): 3.409 -0.072 1.143 0.812 -0.674 0.149 RESID 43 (E): -0.877 0.099 0.091 -0.102 0.435 0.068 RESID 44 (L): -0.185 0.176 1.692 0.689 0.017 0.169 RESID 45 (G): 0.510 ----- 1.675 1.458 ----- -0.278 RESID 46 (G): -0.009 ----- -0.011 0.734 ----- 0.116 RESID 47 (G): -0.350 ----- 0.448 0.331 ----- -0.030 RESID 48 (G): -2.066 ----- 0.257 -0.345 ----- -0.597 RESID 49 (E): 0.614 0.013 -0.694 -1.190 -0.502 0.172 RESID 50 (V): 1.980 0.077 -0.446 0.145 0.913 0.013 RESID 51 (K): 1.972 0.081 -0.398 0.426 0.316 -0.075 RESID 52 (K): -3.214 0.065 0.261 -0.600 -0.225 -0.032 RESID 53 (V): 0.846 0.065 -0.167 -0.275 -0.251 0.008 RESID 54 (E): 0.935 -0.150 0.881 -0.549 -0.279 0.886 RESID 55 (E): 0.017 0.004 0.266 0.248 -0.213 -0.009 RESID 56 (E): 1.237 -0.034 0.901 0.098 0.458 0.340 RESID 57 (V): 3.451 -0.334 -0.972 2.099 0.619 1.092 RESID 58 (K): 0.067 0.102 0.483 0.187 0.106 0.301 RESID 59 (K): -1.673 -0.078 0.963 -0.005 -0.041 0.333 RESID 60 (L): 1.601 0.107 0.325 0.610 -1.001 0.249 RESID 61 (E): -1.309 -0.125 0.523 0.183 0.192 0.858 RESID 62 (E): -0.987 -0.052 -0.068 0.115 -0.222 0.402 RESID 63 (E): -0.185 -0.074 0.417 0.065 0.242 0.518 RESID 64 (I): -0.682 -0.072 -0.250 -0.120 0.425 0.548 RESID 65 (K): 0.472 -0.033 -0.692 -0.081 0.475 -0.031 RESID 66 (K): -1.555 0.190 -0.749 -1.699 -0.036 -0.672 DATA CS_STAT_INFO N RMS: 1.505 ppm Count: 63 Average Difference: -0.218 +/- 1.501 ppm DATA CS_STAT_INFO HA RMS: 0.172 ppm Count: 71 Average Difference: -0.016 +/- 0.172 ppm DATA CS_STAT_INFO C RMS: 0.744 ppm Count: 64 Average Difference: -0.317 +/- 0.678 ppm DATA CS_STAT_INFO CA RMS: 0.734 ppm Count: 64 Average Difference: -0.145 +/- 0.726 ppm DATA CS_STAT_INFO CB RMS: 1.394 ppm Count: 56 Average Difference: -0.167 +/- 1.397 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 64 Average Difference: -0.250 +/- 0.439 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.246 4.246 4.101 0.145 RESID 3 (R): C 178.379 178.379 178.702 -0.323 RESID 3 (R): CA 58.367 58.367 59.051 -0.684 RESID 3 (R): CB 30.691 30.691 29.881 0.810 RESID 3 (R): H 7.905 7.905 8.455 -0.550 RESID 4 (V): N 118.966 118.966 119.050 -0.084 RESID 4 (V): HA 3.803 3.803 3.756 0.047 RESID 4 (V): C 176.968 176.968 177.743 -0.775 RESID 4 (V): CA 65.441 65.441 65.525 -0.084 RESID 4 (V): CB 31.710 31.710 31.388 0.322 RESID 4 (V): H 8.070 8.070 7.709 0.361 RESID 5 (K): N 122.058 122.058 119.295 2.763 RESID 5 (K): HA 4.154 4.154 3.985 0.169 RESID 5 (K): C 178.553 178.553 179.023 -0.470 RESID 5 (K): CA 58.712 58.712 59.726 -1.014 RESID 5 (K): CB 31.788 31.788 32.191 -0.403 RESID 5 (K): H 7.798 7.798 8.187 -0.389 RESID 6 (A): N 119.955 119.955 121.644 -1.689 RESID 6 (A): HA 4.198 4.198 4.241 -0.043 RESID 6 (A): C 180.974 180.974 179.190 1.784 RESID 6 (A): CA 54.850 54.850 54.519 0.331 RESID 6 (A): CB 17.995 17.995 18.492 -0.497 RESID 6 (A): H 7.928 7.928 7.865 0.063 RESID 7 (L): N 119.211 119.211 119.187 0.024 RESID 7 (L): HA 4.124 4.124 3.995 0.129 RESID 7 (L): C 178.353 178.353 178.666 -0.313 RESID 7 (L): CA 57.658 57.658 57.213 0.445 RESID 7 (L): CB 41.971 41.971 42.008 -0.036 RESID 7 (L): H 7.594 7.594 7.335 0.259 RESID 8 (E): N 120.258 120.258 118.081 2.177 RESID 8 (E): HA 3.846 3.846 4.016 -0.170 RESID 8 (E): C 179.546 179.546 178.692 0.854 RESID 8 (E): CA 60.006 60.006 59.668 0.338 RESID 8 (E): CB 29.683 29.683 29.491 0.192 RESID 8 (E): H 8.382 8.382 7.821 0.561 RESID 9 (E): N 118.584 118.584 118.936 -0.352 RESID 9 (E): HA 4.039 4.039 4.099 -0.060 RESID 9 (E): C 179.635 179.635 178.650 0.985 RESID 9 (E): CA 59.235 59.235 58.656 0.579 RESID 9 (E): CB 29.358 29.358 29.122 0.236 RESID 9 (E): H 7.908 7.908 7.916 -0.008 RESID 10 (K): N 120.956 120.956 119.830 1.126 RESID 10 (K): HA 4.190 4.190 4.119 0.071 RESID 10 (K): C 179.395 179.395 178.915 0.480 RESID 10 (K): CA 59.231 59.231 59.139 0.092 RESID 10 (K): CB 32.211 32.211 32.640 -0.429 RESID 10 (K): H 8.009 8.009 7.505 0.504 RESID 11 (V): N 119.577 119.577 118.250 1.327 RESID 11 (V): HA 3.844 3.844 3.669 0.175 RESID 11 (V): C 177.078 177.078 177.516 -0.438 RESID 11 (V): CA 66.407 66.407 65.446 0.961 RESID 11 (V): CB 31.252 31.252 31.140 0.112 RESID 11 (V): H 8.488 8.488 7.483 1.005 RESID 12 (K): N 122.864 122.864 119.598 3.266 RESID 12 (K): HA 4.189 4.189 3.913 0.276 RESID 12 (K): C 178.755 178.755 178.247 0.508 RESID 12 (K): CA 59.375 59.375 59.807 -0.432 RESID 12 (K): CB 31.991 31.991 32.237 -0.246 RESID 12 (K): H 7.944 7.944 7.592 0.352 RESID 13 (A): N 121.202 121.202 120.504 0.698 RESID 13 (A): HA 4.209 4.209 4.251 -0.042 RESID 13 (A): C 181.060 181.060 179.297 1.763 RESID 13 (A): CA 54.710 54.710 54.046 0.664 RESID 13 (A): CB 17.861 17.861 18.524 -0.663 RESID 13 (A): H 7.563 7.563 7.367 0.196 RESID 14 (L): N 120.014 120.014 119.827 0.187 RESID 14 (L): HA 4.072 4.072 3.999 0.073 RESID 14 (L): C 177.862 177.862 178.071 -0.209 RESID 14 (L): CA 57.864 57.864 57.571 0.293 RESID 14 (L): CB 41.539 41.539 42.151 -0.612 RESID 14 (L): H 8.087 8.087 7.493 0.594 RESID 15 (E): N 121.644 121.644 120.132 1.512 RESID 15 (E): HA 3.692 3.692 3.991 -0.299 RESID 15 (E): C 177.819 177.819 178.269 -0.450 RESID 15 (E): CA 59.239 59.239 59.391 -0.152 RESID 15 (E): CB 28.865 28.865 29.443 -0.578 RESID 15 (E): H 8.542 8.542 7.718 0.824 RESID 16 (E): N 116.016 116.016 118.412 -2.396 RESID 16 (E): HA 3.955 3.955 4.004 -0.049 RESID 16 (E): C 179.159 179.159 178.917 0.242 RESID 16 (E): CA 59.324 59.324 58.944 0.380 RESID 16 (E): CB 29.060 29.060 29.297 -0.238 RESID 16 (E): H 7.492 7.492 8.106 -0.614 RESID 17 (K): N 118.546 118.546 119.242 -0.696 RESID 17 (K): HA 4.117 4.117 4.155 -0.038 RESID 17 (K): C 178.976 178.976 178.644 0.332 RESID 17 (K): CA 58.837 58.837 58.687 0.150 RESID 17 (K): CB 32.538 32.538 32.524 0.014 RESID 17 (K): H 7.720 7.720 7.374 0.346 RESID 18 (V): N 118.376 118.376 119.038 -0.662 RESID 18 (V): HA 3.711 3.711 3.679 0.032 RESID 18 (V): C 178.765 178.765 178.578 0.187 RESID 18 (V): CA 66.237 66.237 66.235 0.002 RESID 18 (V): CB 31.682 31.682 31.653 0.029 RESID 18 (V): H 8.754 8.754 7.453 1.301 RESID 19 (K): N 118.817 118.817 119.994 -1.177 RESID 19 (K): HA 4.078 4.078 4.010 0.068 RESID 19 (K): C 178.049 178.049 177.287 0.762 RESID 19 (K): CA 59.731 59.731 58.991 0.740 RESID 19 (K): CB 32.523 32.523 32.232 0.291 RESID 19 (K): H 8.299 8.299 8.587 -0.288 RESID 20 (A): N 119.656 119.656 119.304 0.352 RESID 20 (A): HA 4.347 4.347 4.404 -0.057 RESID 20 (A): C 178.532 178.532 178.029 0.503 RESID 20 (A): CA 52.853 52.853 52.220 0.633 RESID 20 (A): CB 18.832 18.832 19.325 -0.493 RESID 20 (A): H 7.425 7.425 7.282 0.143 RESID 21 (L): N 118.594 118.594 119.449 -0.855 RESID 21 (L): HA 4.297 4.297 4.279 0.018 RESID 21 (L): C 177.784 177.784 176.671 1.113 RESID 21 (L): CA 55.750 55.750 55.346 0.404 RESID 21 (L): CB 42.898 42.898 42.997 -0.099 RESID 21 (L): H 7.508 7.508 7.822 -0.314 RESID 22 (G): N 106.650 106.650 105.384 1.266 RESID 22 (G): C 173.605 173.605 173.346 0.259 RESID 22 (G): CA 45.330 45.330 44.355 0.975 RESID 22 (G): H 7.814 7.814 8.462 -0.648 RESID 23 (G): N 108.011 108.011 109.072 -1.061 RESID 23 (G): C 174.061 174.061 173.672 0.389 RESID 23 (G): CA 44.772 44.772 44.855 -0.083 RESID 23 (G): H 8.139 8.139 8.352 -0.213 RESID 24 (G): N 107.826 107.826 109.173 -1.347 RESID 24 (G): C 175.046 175.046 174.036 1.010 RESID 24 (G): CA 44.422 44.422 44.723 -0.301 RESID 24 (G): H 8.497 8.497 7.641 0.856 RESID 25 (G): N 108.830 108.830 106.314 2.516 RESID 25 (G): C 176.272 176.272 175.744 0.528 RESID 25 (G): CA 47.101 47.101 45.219 1.882 RESID 25 (G): H 8.616 8.616 8.389 0.227 RESID 26 (R): N 123.109 123.109 121.986 1.123 RESID 26 (R): HA 4.283 4.283 4.212 0.071 RESID 26 (R): C 177.848 177.848 178.333 -0.485 RESID 26 (R): CA 57.663 57.663 58.066 -0.403 RESID 26 (R): CB 29.811 29.811 29.233 0.578 RESID 26 (R): H 8.770 8.770 8.771 -0.001 RESID 27 (I): N 118.104 118.104 118.605 -0.501 RESID 27 (I): HA 3.787 3.787 3.785 0.002 RESID 27 (I): C 177.473 177.473 177.621 -0.148 RESID 27 (I): CA 63.036 63.036 64.288 -1.252 RESID 27 (I): CB 36.664 36.664 37.586 -0.922 RESID 27 (I): H 7.708 7.708 8.072 -0.364 RESID 28 (E): N 119.934 119.934 119.629 0.305 RESID 28 (E): HA 3.954 3.954 3.942 0.012 RESID 28 (E): C 179.514 179.514 178.728 0.786 RESID 28 (E): CA 59.450 59.450 59.839 -0.389 RESID 28 (E): CB 29.600 29.600 29.255 0.345 RESID 28 (E): H 7.872 7.872 7.790 0.082 RESID 29 (E): N 118.134 118.134 119.664 -1.530 RESID 29 (E): HA 4.028 4.028 4.113 -0.085 RESID 29 (E): C 179.182 179.182 179.319 -0.137 RESID 29 (E): CA 59.173 59.173 59.048 0.125 RESID 29 (E): CB 29.503 29.503 29.433 0.070 RESID 29 (E): H 8.166 8.166 7.650 0.516 RESID 30 (L): N 120.242 120.242 117.980 2.262 RESID 30 (L): HA 4.028 4.028 4.115 -0.087 RESID 30 (L): C 178.796 178.796 178.712 0.084 RESID 30 (L): CA 57.654 57.654 56.584 1.070 RESID 30 (L): CB 41.629 41.629 41.834 -0.205 RESID 30 (L): H 7.695 7.695 7.546 0.149 RESID 31 (K): N 120.506 120.506 120.578 -0.072 RESID 31 (K): HA 3.532 3.532 4.037 -0.505 RESID 31 (K): C 178.919 178.919 178.304 0.615 RESID 31 (K): CA 60.240 60.240 59.381 0.859 RESID 31 (K): CB 32.015 32.015 32.333 -0.318 RESID 31 (K): H 8.561 8.561 7.697 0.864 RESID 32 (K): N 118.566 118.566 118.667 -0.101 RESID 32 (K): C 179.392 179.392 179.454 -0.062 RESID 32 (K): CA 59.356 59.356 59.658 -0.302 RESID 32 (K): CB 32.117 32.117 32.383 -0.266 RESID 32 (K): H 7.699 7.699 7.608 0.091 RESID 33 (K): N 118.964 118.964 117.881 1.083 RESID 33 (K): HA 4.117 4.117 4.188 -0.071 RESID 33 (K): C 178.355 178.355 177.981 0.374 RESID 33 (K): CA 58.633 58.633 58.500 0.133 RESID 33 (K): CB 31.904 31.904 32.577 -0.673 RESID 33 (K): H 7.752 7.752 7.619 0.133 RESID 34 (C): N 119.956 119.956 119.568 0.388 RESID 34 (C): HA 3.967 3.967 4.125 -0.158 RESID 34 (C): C 175.521 175.521 176.626 -1.105 RESID 34 (C): CA 60.987 60.987 63.059 -2.072 RESID 34 (C): CB 36.600 36.600 26.680 9.920 RESID 34 (C): H 8.393 8.393 7.819 0.574 RESID 35 (E): N 120.327 120.327 119.448 0.879 RESID 35 (E): HA 3.891 3.891 3.957 -0.066 RESID 35 (E): C 179.684 179.684 178.537 1.147 RESID 35 (E): CA 60.059 60.059 59.382 0.677 RESID 35 (E): CB 29.718 29.718 28.858 0.861 RESID 35 (E): H 8.558 8.558 7.959 0.599 RESID 36 (E): N 120.190 120.190 119.684 0.506 RESID 36 (E): HA 4.051 4.051 4.040 0.011 RESID 36 (E): C 179.408 179.408 178.899 0.509 RESID 36 (E): CA 59.148 59.148 58.712 0.437 RESID 36 (E): CB 29.766 29.766 29.788 -0.022 RESID 36 (E): H 8.038 8.038 7.623 0.415 RESID 37 (L): N 121.102 121.102 119.844 1.258 RESID 37 (L): HA 4.079 4.079 4.191 -0.112 RESID 37 (L): C 178.279 178.279 178.237 0.042 RESID 37 (L): CA 57.803 57.803 57.575 0.229 RESID 37 (L): CB 41.502 41.502 41.715 -0.213 RESID 37 (L): H 8.065 8.065 7.419 0.646 RESID 38 (K): N 119.980 119.980 118.804 1.176 RESID 38 (K): HA 3.851 3.851 3.896 -0.045 RESID 38 (K): C 178.919 178.919 179.106 -0.187 RESID 38 (K): CA 60.794 60.794 59.883 0.911 RESID 38 (K): CB 32.863 32.863 32.145 0.718 RESID 38 (K): H 8.741 8.741 7.477 1.264 RESID 39 (K): N 118.307 118.307 117.366 0.941 RESID 39 (K): HA 4.125 4.125 4.257 -0.132 RESID 39 (K): C 178.622 178.622 178.694 -0.072 RESID 39 (K): CA 58.993 58.993 59.024 -0.031 RESID 39 (K): CB 32.097 32.097 31.779 0.318 RESID 39 (K): H 7.584 7.584 7.718 -0.134 RESID 40 (K): N 118.826 118.826 119.521 -0.695 RESID 40 (K): HA 4.069 4.069 4.131 -0.062 RESID 40 (K): C 179.802 179.802 178.951 0.851 RESID 40 (K): CA 59.322 59.322 58.490 0.832 RESID 40 (K): CB 32.505 32.505 32.226 0.279 RESID 40 (K): H 7.945 7.945 7.383 0.562 RESID 41 (I): N 118.958 118.958 117.440 1.518 RESID 41 (I): HA 3.659 3.659 3.824 -0.165 RESID 41 (I): C 178.146 178.146 176.919 1.227 RESID 41 (I): CA 65.037 65.037 63.827 1.210 RESID 41 (I): CB 37.950 37.950 37.983 -0.033 RESID 41 (I): H 8.369 8.369 8.030 0.339 RESID 42 (E): N 120.331 120.331 117.044 3.287 RESID 42 (E): HA 4.094 4.094 4.057 0.037 RESID 42 (E): C 178.697 178.697 177.793 0.904 RESID 42 (E): CA 58.927 58.927 58.728 0.199 RESID 42 (E): CB 29.399 29.399 30.160 -0.761 RESID 42 (E): H 7.805 7.805 7.656 0.149 RESID 43 (E): N 117.120 117.120 116.643 0.477 RESID 43 (E): HA 4.291 4.291 4.176 0.115 RESID 43 (E): C 177.551 177.551 177.581 -0.030 RESID 43 (E): CA 56.800 56.800 57.147 -0.347 RESID 43 (E): CB 29.931 29.931 29.688 0.243 RESID 43 (E): H 7.701 7.701 7.655 0.046 RESID 44 (L): N 120.940 120.940 120.561 0.379 RESID 44 (L): HA 4.251 4.251 4.149 0.102 RESID 44 (L): C 178.596 178.596 176.824 1.772 RESID 44 (L): CA 56.448 56.448 55.565 0.883 RESID 44 (L): CB 42.519 42.519 42.603 -0.084 RESID 44 (L): H 7.581 7.581 7.391 0.190 RESID 45 (G): N 108.689 108.689 107.331 1.358 RESID 45 (G): C 174.853 174.853 174.150 0.703 RESID 45 (G): CA 46.233 46.233 44.712 1.521 RESID 45 (G): H 8.232 8.232 8.328 -0.096 RESID 46 (G): N 108.029 108.029 109.127 -1.098 RESID 46 (G): C 174.351 174.351 174.696 -0.345 RESID 46 (G): CA 45.105 45.105 44.627 0.478 RESID 46 (G): H 8.176 8.176 8.097 0.079 RESID 47 (G): N 108.183 108.183 106.476 1.707 RESID 47 (G): C 174.671 174.671 174.841 -0.170 RESID 47 (G): CA 45.254 45.254 44.467 0.787 RESID 47 (G): H 8.290 8.290 8.214 0.076 RESID 48 (G): N 108.616 108.616 109.055 -0.439 RESID 48 (G): C 174.321 174.321 176.141 -1.820 RESID 48 (G): CA 45.192 45.192 45.697 -0.505 RESID 48 (G): H 8.027 8.027 8.203 -0.176 RESID 49 (E): N 121.057 121.057 123.997 -2.940 RESID 49 (E): HA 4.425 4.425 4.218 0.207 RESID 49 (E): C 177.072 177.072 178.167 -1.095 RESID 49 (E): CA 56.330 56.330 57.869 -1.539 RESID 49 (E): CB 29.602 29.602 29.695 -0.093 RESID 49 (E): H 8.486 8.486 8.328 0.158 RESID 50 (V): N 122.122 122.122 118.418 3.704 RESID 50 (V): HA 3.792 3.792 3.696 0.096 RESID 50 (V): C 176.774 176.774 177.886 -1.112 RESID 50 (V): CA 64.864 64.864 65.466 -0.602 RESID 50 (V): CB 32.179 32.179 31.315 0.864 RESID 50 (V): H 8.095 8.095 8.095 -0.000 RESID 51 (K): N 120.602 120.602 119.018 1.584 RESID 51 (K): HA 4.195 4.195 4.066 0.129 RESID 51 (K): C 178.530 178.530 178.260 0.270 RESID 51 (K): CA 59.348 59.348 59.261 0.087 RESID 51 (K): CB 32.265 32.265 32.319 -0.054 RESID 51 (K): H 8.268 8.268 7.614 0.654 RESID 52 (K): N 117.547 117.547 120.502 -2.955 RESID 52 (K): HA 4.162 4.162 4.103 0.059 RESID 52 (K): C 179.132 179.132 178.967 0.165 RESID 52 (K): CA 58.811 58.811 59.183 -0.372 RESID 52 (K): CB 32.054 32.054 32.458 -0.404 RESID 52 (K): H 7.595 7.595 7.651 -0.056 RESID 53 (V): N 119.190 119.190 118.883 0.307 RESID 53 (V): HA 3.767 3.767 3.926 -0.159 RESID 53 (V): C 177.933 177.933 177.857 0.076 RESID 53 (V): CA 66.065 66.065 65.928 0.137 RESID 53 (V): CB 31.248 31.248 31.287 -0.039 RESID 53 (V): H 7.597 7.597 7.649 -0.052 RESID 54 (E): N 120.226 120.226 118.947 1.279 RESID 54 (E): HA 3.833 3.833 4.055 -0.222 RESID 54 (E): C 179.352 179.352 178.724 0.628 RESID 54 (E): CA 59.153 59.153 59.579 -0.426 RESID 54 (E): CB 29.224 29.224 29.250 -0.026 RESID 54 (E): H 8.609 8.609 7.822 0.786 RESID 55 (E): N 119.148 119.148 119.750 -0.602 RESID 55 (E): HA 4.084 4.084 4.127 -0.043 RESID 55 (E): C 179.084 179.084 178.733 0.351 RESID 55 (E): CA 59.295 59.295 58.970 0.325 RESID 55 (E): CB 29.361 29.361 29.666 -0.305 RESID 55 (E): H 7.713 7.713 7.878 -0.165 RESID 56 (E): N 120.301 120.301 118.951 1.350 RESID 56 (E): HA 4.079 4.079 4.118 -0.039 RESID 56 (E): C 179.773 179.773 179.342 0.431 RESID 56 (E): CA 59.528 59.528 59.161 0.367 RESID 56 (E): CB 30.162 30.162 29.704 0.458 RESID 56 (E): H 7.899 7.899 7.595 0.304 RESID 57 (V): N 121.536 121.536 119.002 2.534 RESID 57 (V): HA 3.540 3.540 3.845 -0.305 RESID 57 (V): C 176.984 176.984 177.433 -0.449 RESID 57 (V): CA 66.734 66.734 65.449 1.285 RESID 57 (V): CB 31.425 31.425 31.426 -0.001 RESID 57 (V): H 8.652 8.652 7.686 0.966 RESID 58 (K): N 120.219 120.219 119.991 0.228 RESID 58 (K): HA 4.199 4.199 4.094 0.105 RESID 58 (K): C 178.972 178.972 178.483 0.489 RESID 58 (K): CA 59.357 59.357 59.332 0.025 RESID 58 (K): CB 32.186 32.186 32.073 0.113 RESID 58 (K): H 7.791 7.791 7.460 0.331 RESID 59 (K): N 118.252 118.252 119.989 -1.737 RESID 59 (K): HA 4.069 4.069 4.157 -0.088 RESID 59 (K): C 179.180 179.180 178.216 0.964 RESID 59 (K): CA 59.285 59.285 59.062 0.223 RESID 59 (K): CB 32.345 32.345 32.384 -0.039 RESID 59 (K): H 7.849 7.849 7.524 0.325 RESID 60 (L): N 121.243 121.243 119.695 1.548 RESID 60 (L): HA 4.242 4.242 4.150 0.092 RESID 60 (L): C 178.413 178.413 178.178 0.235 RESID 60 (L): CA 57.798 57.798 57.180 0.618 RESID 60 (L): CB 41.150 41.150 42.204 -1.054 RESID 60 (L): H 7.825 7.825 7.575 0.250 RESID 61 (E): N 118.844 118.844 120.051 -1.207 RESID 61 (E): HA 3.800 3.800 3.940 -0.140 RESID 61 (E): C 179.078 179.078 178.552 0.526 RESID 61 (E): CA 60.104 60.104 59.951 0.153 RESID 61 (E): CB 29.864 29.864 29.680 0.184 RESID 61 (E): H 8.582 8.582 7.738 0.844 RESID 62 (E): N 117.659 117.659 118.700 -1.041 RESID 62 (E): HA 3.990 3.990 4.059 -0.069 RESID 62 (E): C 178.847 178.847 178.928 -0.081 RESID 62 (E): CA 59.067 59.067 58.941 0.126 RESID 62 (E): CB 29.440 29.440 29.676 -0.236 RESID 62 (E): H 8.032 8.032 7.631 0.401 RESID 63 (E): N 119.290 119.290 119.433 -0.143 RESID 63 (E): HA 4.012 4.012 4.091 -0.079 RESID 63 (E): C 179.784 179.784 179.416 0.368 RESID 63 (E): CA 59.300 59.300 59.224 0.076 RESID 63 (E): CB 29.728 29.728 29.500 0.228 RESID 63 (E): H 7.958 7.958 7.467 0.491 RESID 64 (I): N 118.453 118.453 119.067 -0.614 RESID 64 (I): HA 3.711 3.711 3.769 -0.058 RESID 64 (I): C 177.655 177.655 177.128 0.527 RESID 64 (I): CA 64.256 64.256 64.011 0.245 RESID 64 (I): CB 38.002 38.002 37.580 0.423 RESID 64 (I): H 8.160 8.160 7.521 0.639 RESID 65 (K): N 118.871 118.871 118.137 0.734 RESID 65 (K): HA 4.111 4.111 4.084 0.027 RESID 65 (K): C 177.076 177.076 177.922 -0.846 RESID 65 (K): CA 58.421 58.421 58.488 -0.067 RESID 65 (K): CB 32.639 32.639 32.356 0.283 RESID 65 (K): H 7.664 7.664 7.478 0.186 RESID 66 (K): N 116.944 116.944 118.756 -1.812 RESID 66 (K): HA 4.320 4.320 4.130 0.190 RESID 66 (K): C 175.897 175.897 177.793 -1.896 RESID 66 (K): CA 56.352 56.352 57.982 -1.630 RESID 66 (K): CB 33.024 33.024 32.748 0.276 RESID 66 (K): H 7.246 7.246 7.591 -0.345 N HA C CA CB H RESID 4 (V): -0.084 0.047 -0.775 -0.084 0.322 0.361 RESID 5 (K): 2.763 0.169 -0.470 -1.014 -0.403 -0.389 RESID 6 (A): -1.689 -0.043 1.784 0.331 -0.497 0.063 RESID 7 (L): 0.024 0.129 -0.313 0.445 -0.036 0.259 RESID 8 (E): 2.177 -0.170 0.854 0.338 0.192 0.561 RESID 9 (E): -0.352 -0.060 0.985 0.579 0.236 -0.008 RESID 10 (K): 1.126 0.071 0.480 0.092 -0.429 0.504 RESID 11 (V): 1.327 0.175 -0.438 0.961 0.112 1.005 RESID 12 (K): 3.266 0.276 0.508 -0.432 -0.246 0.352 RESID 13 (A): 0.698 -0.042 1.763 0.664 -0.663 0.196 RESID 14 (L): 0.187 0.073 -0.209 0.293 -0.612 0.594 RESID 15 (E): 1.512 -0.299 -0.450 -0.152 -0.578 0.824 RESID 16 (E): -2.396 -0.049 0.242 0.380 -0.238 -0.614 RESID 17 (K): -0.696 -0.038 0.332 0.150 0.014 0.346 RESID 18 (V): -0.662 0.032 0.187 0.002 0.029 1.301 RESID 19 (K): -1.177 0.068 0.762 0.740 0.291 -0.288 RESID 20 (A): 0.352 -0.057 0.503 0.633 -0.493 0.143 RESID 21 (L): -0.855 0.018 1.113 0.404 -0.099 -0.314 RESID 22 (G): 1.266 ----- 0.259 0.975 ----- -0.648 RESID 23 (G): -1.061 ----- 0.389 -0.083 ----- -0.213 RESID 24 (G): -1.347 ----- 1.010 -0.301 ----- 0.856 RESID 25 (G): 2.516 ----- 0.528 1.882 ----- 0.227 RESID 26 (R): 1.123 0.071 -0.485 -0.403 0.578 -0.001 RESID 27 (I): -0.501 0.002 -0.148 -1.252 -0.922 -0.364 RESID 28 (E): 0.305 0.012 0.786 -0.389 0.345 0.082 RESID 29 (E): -1.530 -0.085 -0.137 0.125 0.070 0.516 RESID 30 (L): 2.262 -0.087 0.084 1.070 -0.205 0.149 RESID 31 (K): -0.072 -0.505 0.615 0.859 -0.318 0.864 RESID 32 (K): -0.101 ----- -0.062 -0.302 -0.266 0.091 RESID 33 (K): 1.083 -0.071 0.374 0.133 -0.673 0.133 RESID 34 (C): 0.388 -0.158 -1.105 -2.072 9.920 0.574 RESID 35 (E): 0.879 -0.066 1.147 0.677 0.861 0.599 RESID 36 (E): 0.506 0.011 0.509 0.437 -0.022 0.415 RESID 37 (L): 1.258 -0.112 0.042 0.229 -0.213 0.646 RESID 38 (K): 1.176 -0.045 -0.187 0.911 0.718 1.264 RESID 39 (K): 0.941 -0.132 -0.072 -0.031 0.318 -0.134 RESID 40 (K): -0.695 -0.062 0.851 0.832 0.279 0.562 RESID 41 (I): 1.518 -0.165 1.227 1.210 -0.033 0.339 RESID 42 (E): 3.287 0.037 0.904 0.199 -0.761 0.149 RESID 43 (E): 0.477 0.115 -0.030 -0.347 0.243 0.046 RESID 44 (L): 0.379 0.102 1.772 0.883 -0.084 0.190 RESID 45 (G): 1.358 ----- 0.703 1.521 ----- -0.096 RESID 46 (G): -1.098 ----- -0.345 0.478 ----- 0.079 RESID 47 (G): 1.707 ----- -0.170 0.787 ----- 0.076 RESID 48 (G): -0.439 ----- -1.820 -0.505 ----- -0.176 RESID 49 (E): -2.940 0.207 -1.095 -1.539 -0.093 0.158 RESID 50 (V): 3.704 0.096 -1.112 -0.602 0.864 -0.000 RESID 51 (K): 1.584 0.129 0.270 0.087 -0.054 0.654 RESID 52 (K): -2.955 0.059 0.165 -0.372 -0.404 -0.056 RESID 53 (V): 0.307 -0.159 0.076 0.137 -0.039 -0.052 RESID 54 (E): 1.279 -0.222 0.628 -0.426 -0.026 0.786 RESID 55 (E): -0.602 -0.043 0.351 0.325 -0.305 -0.165 RESID 56 (E): 1.350 -0.039 0.431 0.367 0.458 0.304 RESID 57 (V): 2.534 -0.305 -0.449 1.285 -0.001 0.966 RESID 58 (K): 0.228 0.105 0.489 0.025 0.113 0.331 RESID 59 (K): -1.737 -0.088 0.964 0.223 -0.039 0.325 RESID 60 (L): 1.548 0.092 0.235 0.618 -1.054 0.250 RESID 61 (E): -1.207 -0.140 0.526 0.153 0.184 0.844 RESID 62 (E): -1.041 -0.069 -0.081 0.126 -0.236 0.401 RESID 63 (E): -0.143 -0.079 0.368 0.076 0.228 0.491 RESID 64 (I): -0.614 -0.058 0.527 0.245 0.423 0.639 RESID 65 (K): 0.734 0.027 -0.846 -0.067 0.283 0.186 RESID 66 (K): -1.812 0.190 -1.896 -1.630 0.276 -0.345 DATA CS_STAT_INFO N RMS: 1.508 ppm Count: 63 Average Difference: -0.338 +/- 1.481 ppm DATA CS_STAT_INFO HA RMS: 0.170 ppm Count: 71 Average Difference: -0.012 +/- 0.171 ppm DATA CS_STAT_INFO C RMS: 0.769 ppm Count: 64 Average Difference: -0.199 +/- 0.748 ppm DATA CS_STAT_INFO CA RMS: 0.731 ppm Count: 64 Average Difference: -0.159 +/- 0.719 ppm DATA CS_STAT_INFO CB RMS: 1.391 ppm Count: 56 Average Difference: -0.145 +/- 1.396 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 64 Average Difference: -0.254 +/- 0.430 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.246 4.246 4.379 -0.133 RESID 3 (R): C 178.379 178.379 177.033 1.346 RESID 3 (R): CA 58.367 58.367 56.978 1.389 RESID 3 (R): CB 30.691 30.691 30.679 0.012 RESID 3 (R): H 7.905 7.905 7.943 -0.038 RESID 4 (V): N 118.966 118.966 121.353 -2.387 RESID 4 (V): HA 3.803 3.803 3.791 0.012 RESID 4 (V): C 176.968 176.968 177.555 -0.587 RESID 4 (V): CA 65.441 65.441 65.593 -0.152 RESID 4 (V): CB 31.710 31.710 31.480 0.230 RESID 4 (V): H 8.070 8.070 8.432 -0.362 RESID 5 (K): N 122.058 122.058 119.908 2.150 RESID 5 (K): HA 4.154 4.154 4.005 0.149 RESID 5 (K): C 178.553 178.553 178.502 0.051 RESID 5 (K): CA 58.712 58.712 59.411 -0.699 RESID 5 (K): CB 31.788 31.788 32.277 -0.489 RESID 5 (K): H 7.798 7.798 8.428 -0.630 RESID 6 (A): N 119.955 119.955 120.675 -0.720 RESID 6 (A): HA 4.198 4.198 4.260 -0.062 RESID 6 (A): C 180.974 180.974 179.120 1.854 RESID 6 (A): CA 54.850 54.850 54.039 0.811 RESID 6 (A): CB 17.995 17.995 18.670 -0.675 RESID 6 (A): H 7.928 7.928 7.362 0.566 RESID 7 (L): N 119.211 119.211 119.834 -0.623 RESID 7 (L): HA 4.124 4.124 3.943 0.181 RESID 7 (L): C 178.353 178.353 178.553 -0.200 RESID 7 (L): CA 57.658 57.658 57.547 0.112 RESID 7 (L): CB 41.971 41.971 42.050 -0.079 RESID 7 (L): H 7.594 7.594 7.515 0.079 RESID 8 (E): N 120.258 120.258 118.006 2.252 RESID 8 (E): HA 3.846 3.846 4.010 -0.164 RESID 8 (E): C 179.546 179.546 178.542 1.004 RESID 8 (E): CA 60.006 60.006 59.583 0.423 RESID 8 (E): CB 29.683 29.683 29.553 0.130 RESID 8 (E): H 8.382 8.382 7.831 0.551 RESID 9 (E): N 118.584 118.584 118.768 -0.184 RESID 9 (E): HA 4.039 4.039 4.141 -0.102 RESID 9 (E): C 179.635 179.635 178.691 0.944 RESID 9 (E): CA 59.235 59.235 58.607 0.628 RESID 9 (E): CB 29.358 29.358 29.119 0.239 RESID 9 (E): H 7.908 7.908 7.606 0.302 RESID 10 (K): N 120.956 120.956 120.110 0.846 RESID 10 (K): HA 4.190 4.190 4.120 0.070 RESID 10 (K): C 179.395 179.395 179.080 0.315 RESID 10 (K): CA 59.231 59.231 59.105 0.126 RESID 10 (K): CB 32.211 32.211 32.534 -0.323 RESID 10 (K): H 8.009 8.009 7.497 0.512 RESID 11 (V): N 119.577 119.577 117.515 2.062 RESID 11 (V): HA 3.844 3.844 3.714 0.130 RESID 11 (V): C 177.078 177.078 178.177 -1.099 RESID 11 (V): CA 66.407 66.407 66.542 -0.135 RESID 11 (V): CB 31.252 31.252 31.729 -0.477 RESID 11 (V): H 8.488 8.488 7.509 0.979 RESID 12 (K): N 122.864 122.864 120.745 2.119 RESID 12 (K): HA 4.189 4.189 3.962 0.227 RESID 12 (K): C 178.755 178.755 177.871 0.884 RESID 12 (K): CA 59.375 59.375 59.559 -0.184 RESID 12 (K): CB 31.991 31.991 32.292 -0.301 RESID 12 (K): H 7.944 7.944 7.616 0.328 RESID 13 (A): N 121.202 121.202 120.576 0.626 RESID 13 (A): HA 4.209 4.209 4.276 -0.067 RESID 13 (A): C 181.060 181.060 179.451 1.609 RESID 13 (A): CA 54.710 54.710 54.214 0.496 RESID 13 (A): CB 17.861 17.861 18.421 -0.560 RESID 13 (A): H 7.563 7.563 7.480 0.083 RESID 14 (L): N 120.014 120.014 119.659 0.355 RESID 14 (L): HA 4.072 4.072 4.013 0.059 RESID 14 (L): C 177.862 177.862 178.174 -0.312 RESID 14 (L): CA 57.864 57.864 57.385 0.479 RESID 14 (L): CB 41.539 41.539 42.103 -0.564 RESID 14 (L): H 8.087 8.087 7.516 0.571 RESID 15 (E): N 121.644 121.644 120.230 1.414 RESID 15 (E): HA 3.692 3.692 3.998 -0.306 RESID 15 (E): C 177.819 177.819 178.299 -0.480 RESID 15 (E): CA 59.239 59.239 59.286 -0.048 RESID 15 (E): CB 28.865 28.865 29.524 -0.659 RESID 15 (E): H 8.542 8.542 7.662 0.880 RESID 16 (E): N 116.016 116.016 118.708 -2.692 RESID 16 (E): HA 3.955 3.955 3.984 -0.029 RESID 16 (E): C 179.159 179.159 179.174 -0.015 RESID 16 (E): CA 59.324 59.324 59.170 0.154 RESID 16 (E): CB 29.060 29.060 29.186 -0.126 RESID 16 (E): H 7.492 7.492 7.925 -0.433 RESID 17 (K): N 118.546 118.546 118.527 0.019 RESID 17 (K): HA 4.117 4.117 4.143 -0.026 RESID 17 (K): C 178.976 178.976 178.301 0.675 RESID 17 (K): CA 58.837 58.837 58.843 -0.006 RESID 17 (K): CB 32.538 32.538 32.620 -0.082 RESID 17 (K): H 7.720 7.720 7.523 0.197 RESID 18 (V): N 118.376 118.376 118.618 -0.242 RESID 18 (V): HA 3.711 3.711 3.780 -0.069 RESID 18 (V): C 178.765 178.765 178.567 0.198 RESID 18 (V): CA 66.237 66.237 65.542 0.695 RESID 18 (V): CB 31.682 31.682 31.877 -0.195 RESID 18 (V): H 8.754 8.754 7.473 1.281 RESID 19 (K): N 118.817 118.817 118.541 0.276 RESID 19 (K): HA 4.078 4.078 3.975 0.103 RESID 19 (K): C 178.049 178.049 177.757 0.292 RESID 19 (K): CA 59.731 59.731 59.302 0.429 RESID 19 (K): CB 32.523 32.523 32.141 0.382 RESID 19 (K): H 8.299 8.299 8.452 -0.153 RESID 20 (A): N 119.656 119.656 119.574 0.082 RESID 20 (A): HA 4.347 4.347 4.342 0.005 RESID 20 (A): C 178.532 178.532 178.304 0.228 RESID 20 (A): CA 52.853 52.853 52.914 -0.061 RESID 20 (A): CB 18.832 18.832 18.863 -0.031 RESID 20 (A): H 7.425 7.425 7.573 -0.148 RESID 21 (L): N 118.594 118.594 119.135 -0.541 RESID 21 (L): HA 4.297 4.297 4.158 0.139 RESID 21 (L): C 177.784 177.784 177.792 -0.008 RESID 21 (L): CA 55.750 55.750 56.504 -0.754 RESID 21 (L): CB 42.898 42.898 42.575 0.323 RESID 21 (L): H 7.508 7.508 7.943 -0.435 RESID 22 (G): N 106.650 106.650 104.631 2.019 RESID 22 (G): C 173.605 173.605 172.968 0.637 RESID 22 (G): CA 45.330 45.330 44.440 0.890 RESID 22 (G): H 7.814 7.814 7.550 0.264 RESID 23 (G): N 108.011 108.011 107.672 0.339 RESID 23 (G): C 174.061 174.061 173.344 0.717 RESID 23 (G): CA 44.772 44.772 45.116 -0.344 RESID 23 (G): H 8.139 8.139 8.187 -0.048 RESID 24 (G): N 107.826 107.826 108.566 -0.740 RESID 24 (G): C 175.046 175.046 173.998 1.048 RESID 24 (G): CA 44.422 44.422 45.422 -1.000 RESID 24 (G): H 8.497 8.497 7.811 0.686 RESID 25 (G): N 108.830 108.830 107.899 0.931 RESID 25 (G): C 176.272 176.272 176.018 0.254 RESID 25 (G): CA 47.101 47.101 46.431 0.670 RESID 25 (G): H 8.616 8.616 8.645 -0.029 RESID 26 (R): N 123.109 123.109 120.698 2.411 RESID 26 (R): HA 4.283 4.283 4.039 0.244 RESID 26 (R): C 177.848 177.848 178.155 -0.307 RESID 26 (R): CA 57.663 57.663 58.222 -0.559 RESID 26 (R): CB 29.811 29.811 28.973 0.838 RESID 26 (R): H 8.770 8.770 8.625 0.145 RESID 27 (I): N 118.104 118.104 119.479 -1.375 RESID 27 (I): HA 3.787 3.787 3.886 -0.099 RESID 27 (I): C 177.473 177.473 178.075 -0.602 RESID 27 (I): CA 63.036 63.036 64.086 -1.050 RESID 27 (I): CB 36.664 36.664 37.386 -0.722 RESID 27 (I): H 7.708 7.708 7.766 -0.058 RESID 28 (E): N 119.934 119.934 120.713 -0.779 RESID 28 (E): HA 3.954 3.954 3.914 0.040 RESID 28 (E): C 179.514 179.514 178.579 0.935 RESID 28 (E): CA 59.450 59.450 59.907 -0.457 RESID 28 (E): CB 29.600 29.600 29.579 0.021 RESID 28 (E): H 7.872 7.872 8.116 -0.244 RESID 29 (E): N 118.134 118.134 119.709 -1.575 RESID 29 (E): HA 4.028 4.028 4.161 -0.133 RESID 29 (E): C 179.182 179.182 179.180 0.002 RESID 29 (E): CA 59.173 59.173 58.652 0.521 RESID 29 (E): CB 29.503 29.503 29.409 0.094 RESID 29 (E): H 8.166 8.166 7.708 0.458 RESID 30 (L): N 120.242 120.242 117.909 2.333 RESID 30 (L): HA 4.028 4.028 4.163 -0.135 RESID 30 (L): C 178.796 178.796 178.518 0.278 RESID 30 (L): CA 57.654 57.654 56.914 0.740 RESID 30 (L): CB 41.629 41.629 41.972 -0.343 RESID 30 (L): H 7.695 7.695 7.446 0.249 RESID 31 (K): N 120.506 120.506 119.682 0.824 RESID 31 (K): HA 3.532 3.532 4.086 -0.554 RESID 31 (K): C 178.919 178.919 178.298 0.621 RESID 31 (K): CA 60.240 60.240 59.156 1.084 RESID 31 (K): CB 32.015 32.015 32.466 -0.451 RESID 31 (K): H 8.561 8.561 7.202 1.359 RESID 32 (K): N 118.566 118.566 118.955 -0.389 RESID 32 (K): C 179.392 179.392 179.210 0.182 RESID 32 (K): CA 59.356 59.356 59.413 -0.057 RESID 32 (K): CB 32.117 32.117 32.059 0.058 RESID 32 (K): H 7.699 7.699 7.547 0.152 RESID 33 (K): N 118.964 118.964 117.994 0.970 RESID 33 (K): HA 4.117 4.117 4.101 0.017 RESID 33 (K): C 178.355 178.355 178.812 -0.457 RESID 33 (K): CA 58.633 58.633 58.319 0.314 RESID 33 (K): CB 31.904 31.904 31.999 -0.095 RESID 33 (K): H 7.752 7.752 7.772 -0.020 RESID 34 (C): N 119.956 119.956 118.101 1.855 RESID 34 (C): HA 3.967 3.967 4.122 -0.155 RESID 34 (C): C 175.521 175.521 176.884 -1.363 RESID 34 (C): CA 60.987 60.987 62.892 -1.905 RESID 34 (C): CB 36.600 36.600 26.833 9.767 RESID 34 (C): H 8.393 8.393 7.556 0.837 RESID 35 (E): N 120.327 120.327 120.075 0.252 RESID 35 (E): HA 3.891 3.891 3.939 -0.048 RESID 35 (E): C 179.684 179.684 178.697 0.987 RESID 35 (E): CA 60.059 60.059 59.161 0.898 RESID 35 (E): CB 29.718 29.718 28.688 1.030 RESID 35 (E): H 8.558 8.558 7.815 0.743 RESID 36 (E): N 120.190 120.190 120.086 0.104 RESID 36 (E): HA 4.051 4.051 3.978 0.073 RESID 36 (E): C 179.408 179.408 178.969 0.439 RESID 36 (E): CA 59.148 59.148 59.099 0.049 RESID 36 (E): CB 29.766 29.766 29.599 0.167 RESID 36 (E): H 8.038 8.038 7.641 0.397 RESID 37 (L): N 121.102 121.102 119.529 1.573 RESID 37 (L): HA 4.079 4.079 4.208 -0.129 RESID 37 (L): C 178.279 178.279 178.269 0.010 RESID 37 (L): CA 57.803 57.803 57.244 0.559 RESID 37 (L): CB 41.502 41.502 41.734 -0.232 RESID 37 (L): H 8.065 8.065 7.533 0.532 RESID 38 (K): N 119.980 119.980 118.963 1.017 RESID 38 (K): HA 3.851 3.851 3.937 -0.086 RESID 38 (K): C 178.919 178.919 179.173 -0.254 RESID 38 (K): CA 60.794 60.794 59.941 0.853 RESID 38 (K): CB 32.863 32.863 32.298 0.565 RESID 38 (K): H 8.741 8.741 8.111 0.630 RESID 39 (K): N 118.307 118.307 118.094 0.213 RESID 39 (K): HA 4.125 4.125 3.966 0.159 RESID 39 (K): C 178.622 178.622 178.555 0.067 RESID 39 (K): CA 58.993 58.993 59.126 -0.133 RESID 39 (K): CB 32.097 32.097 31.797 0.300 RESID 39 (K): H 7.584 7.584 7.779 -0.195 RESID 40 (K): N 118.826 118.826 119.682 -0.856 RESID 40 (K): HA 4.069 4.069 4.132 -0.063 RESID 40 (K): C 179.802 179.802 178.981 0.821 RESID 40 (K): CA 59.322 59.322 58.743 0.579 RESID 40 (K): CB 32.505 32.505 32.433 0.072 RESID 40 (K): H 7.945 7.945 7.350 0.595 RESID 41 (I): N 118.958 118.958 117.837 1.121 RESID 41 (I): HA 3.659 3.659 3.812 -0.153 RESID 41 (I): C 178.146 178.146 176.857 1.289 RESID 41 (I): CA 65.037 65.037 63.792 1.245 RESID 41 (I): CB 37.950 37.950 38.022 -0.072 RESID 41 (I): H 8.369 8.369 8.043 0.326 RESID 42 (E): N 120.331 120.331 117.008 3.323 RESID 42 (E): HA 4.094 4.094 4.060 0.034 RESID 42 (E): C 178.697 178.697 177.786 0.911 RESID 42 (E): CA 58.927 58.927 58.499 0.428 RESID 42 (E): CB 29.399 29.399 30.021 -0.622 RESID 42 (E): H 7.805 7.805 7.535 0.270 RESID 43 (E): N 117.120 117.120 116.940 0.180 RESID 43 (E): HA 4.291 4.291 4.169 0.122 RESID 43 (E): C 177.551 177.551 177.536 0.015 RESID 43 (E): CA 56.800 56.800 57.090 -0.290 RESID 43 (E): CB 29.931 29.931 29.684 0.247 RESID 43 (E): H 7.701 7.701 7.627 0.074 RESID 44 (L): N 120.940 120.940 120.779 0.161 RESID 44 (L): HA 4.251 4.251 4.084 0.167 RESID 44 (L): C 178.596 178.596 176.771 1.825 RESID 44 (L): CA 56.448 56.448 55.392 1.056 RESID 44 (L): CB 42.519 42.519 42.545 -0.026 RESID 44 (L): H 7.581 7.581 7.337 0.244 RESID 45 (G): N 108.689 108.689 107.547 1.142 RESID 45 (G): C 174.853 174.853 174.534 0.319 RESID 45 (G): CA 46.233 46.233 45.092 1.141 RESID 45 (G): H 8.232 8.232 8.620 -0.388 RESID 46 (G): N 108.029 108.029 110.683 -2.654 RESID 46 (G): C 174.351 174.351 174.195 0.156 RESID 46 (G): CA 45.105 45.105 45.230 -0.125 RESID 46 (G): H 8.176 8.176 8.312 -0.136 RESID 47 (G): N 108.183 108.183 106.412 1.771 RESID 47 (G): C 174.671 174.671 174.289 0.382 RESID 47 (G): CA 45.254 45.254 44.486 0.768 RESID 47 (G): H 8.290 8.290 7.782 0.508 RESID 48 (G): N 108.616 108.616 109.581 -0.965 RESID 48 (G): C 174.321 174.321 176.556 -2.235 RESID 48 (G): CA 45.192 45.192 46.424 -1.232 RESID 48 (G): H 8.027 8.027 8.204 -0.177 RESID 49 (E): N 121.057 121.057 124.204 -3.147 RESID 49 (E): HA 4.425 4.425 4.165 0.260 RESID 49 (E): C 177.072 177.072 179.034 -1.962 RESID 49 (E): CA 56.330 56.330 58.329 -1.999 RESID 49 (E): CB 29.602 29.602 29.731 -0.129 RESID 49 (E): H 8.486 8.486 8.201 0.285 RESID 50 (V): N 122.122 122.122 118.815 3.307 RESID 50 (V): HA 3.792 3.792 3.562 0.230 RESID 50 (V): C 176.774 176.774 177.331 -0.557 RESID 50 (V): CA 64.864 64.864 65.428 -0.564 RESID 50 (V): CB 32.179 32.179 31.570 0.609 RESID 50 (V): H 8.095 8.095 7.391 0.704 RESID 51 (K): N 120.602 120.602 118.246 2.356 RESID 51 (K): HA 4.195 4.195 4.062 0.133 RESID 51 (K): C 178.530 178.530 178.566 -0.036 RESID 51 (K): CA 59.348 59.348 59.163 0.185 RESID 51 (K): CB 32.265 32.265 32.047 0.217 RESID 51 (K): H 8.268 8.268 7.661 0.607 RESID 52 (K): N 117.547 117.547 120.694 -3.147 RESID 52 (K): HA 4.162 4.162 4.125 0.037 RESID 52 (K): C 179.132 179.132 179.014 0.118 RESID 52 (K): CA 58.811 58.811 58.451 0.360 RESID 52 (K): CB 32.054 32.054 32.028 0.026 RESID 52 (K): H 7.595 7.595 7.772 -0.177 RESID 53 (V): N 119.190 119.190 119.914 -0.724 RESID 53 (V): HA 3.767 3.767 3.600 0.167 RESID 53 (V): C 177.933 177.933 177.541 0.392 RESID 53 (V): CA 66.065 66.065 66.409 -0.344 RESID 53 (V): CB 31.248 31.248 31.357 -0.109 RESID 53 (V): H 7.597 7.597 7.568 0.029 RESID 54 (E): N 120.226 120.226 119.339 0.887 RESID 54 (E): HA 3.833 3.833 4.006 -0.173 RESID 54 (E): C 179.352 179.352 178.650 0.702 RESID 54 (E): CA 59.153 59.153 59.568 -0.415 RESID 54 (E): CB 29.224 29.224 29.511 -0.287 RESID 54 (E): H 8.609 8.609 7.731 0.878 RESID 55 (E): N 119.148 119.148 119.368 -0.220 RESID 55 (E): HA 4.084 4.084 4.172 -0.088 RESID 55 (E): C 179.084 179.084 178.744 0.340 RESID 55 (E): CA 59.295 59.295 58.570 0.725 RESID 55 (E): CB 29.361 29.361 29.639 -0.278 RESID 55 (E): H 7.713 7.713 7.937 -0.224 RESID 56 (E): N 120.301 120.301 119.643 0.658 RESID 56 (E): HA 4.079 4.079 4.112 -0.033 RESID 56 (E): C 179.773 179.773 179.180 0.593 RESID 56 (E): CA 59.528 59.528 59.218 0.310 RESID 56 (E): CB 30.162 30.162 29.693 0.469 RESID 56 (E): H 7.899 7.899 7.578 0.321 RESID 57 (V): N 121.536 121.536 118.231 3.305 RESID 57 (V): HA 3.540 3.540 3.719 -0.179 RESID 57 (V): C 176.984 176.984 177.375 -0.391 RESID 57 (V): CA 66.734 66.734 65.581 1.153 RESID 57 (V): CB 31.425 31.425 31.564 -0.139 RESID 57 (V): H 8.652 8.652 7.566 1.086 RESID 58 (K): N 120.219 120.219 119.809 0.410 RESID 58 (K): HA 4.199 4.199 4.100 0.099 RESID 58 (K): C 178.972 178.972 178.533 0.439 RESID 58 (K): CA 59.357 59.357 59.490 -0.133 RESID 58 (K): CB 32.186 32.186 32.106 0.080 RESID 58 (K): H 7.791 7.791 7.553 0.238 RESID 59 (K): N 118.252 118.252 119.771 -1.519 RESID 59 (K): HA 4.069 4.069 4.174 -0.105 RESID 59 (K): C 179.180 179.180 178.615 0.565 RESID 59 (K): CA 59.285 59.285 58.588 0.697 RESID 59 (K): CB 32.345 32.345 32.239 0.106 RESID 59 (K): H 7.849 7.849 7.499 0.350 RESID 60 (L): N 121.243 121.243 119.690 1.553 RESID 60 (L): HA 4.242 4.242 4.143 0.099 RESID 60 (L): C 178.413 178.413 178.133 0.280 RESID 60 (L): CA 57.798 57.798 57.211 0.587 RESID 60 (L): CB 41.150 41.150 42.177 -1.027 RESID 60 (L): H 7.825 7.825 7.533 0.292 RESID 61 (E): N 118.844 118.844 120.121 -1.277 RESID 61 (E): HA 3.800 3.800 3.917 -0.117 RESID 61 (E): C 179.078 179.078 178.557 0.521 RESID 61 (E): CA 60.104 60.104 60.003 0.101 RESID 61 (E): CB 29.864 29.864 29.650 0.214 RESID 61 (E): H 8.582 8.582 7.733 0.849 RESID 62 (E): N 117.659 117.659 118.890 -1.231 RESID 62 (E): HA 3.990 3.990 4.035 -0.045 RESID 62 (E): C 178.847 178.847 178.947 -0.100 RESID 62 (E): CA 59.067 59.067 59.043 0.024 RESID 62 (E): CB 29.440 29.440 29.586 -0.146 RESID 62 (E): H 8.032 8.032 7.656 0.376 RESID 63 (E): N 119.290 119.290 119.140 0.150 RESID 63 (E): HA 4.012 4.012 4.065 -0.053 RESID 63 (E): C 179.784 179.784 179.088 0.696 RESID 63 (E): CA 59.300 59.300 59.555 -0.255 RESID 63 (E): CB 29.728 29.728 29.635 0.093 RESID 63 (E): H 7.958 7.958 7.480 0.478 RESID 64 (I): N 118.453 118.453 118.303 0.150 RESID 64 (I): HA 3.711 3.711 3.842 -0.131 RESID 64 (I): C 177.655 177.655 178.129 -0.474 RESID 64 (I): CA 64.256 64.256 63.848 0.408 RESID 64 (I): CB 38.002 38.002 37.651 0.351 RESID 64 (I): H 8.160 8.160 7.530 0.630 RESID 65 (K): N 118.871 118.871 120.224 -1.353 RESID 65 (K): HA 4.111 4.111 4.095 0.016 RESID 65 (K): C 177.076 177.076 177.441 -0.365 RESID 65 (K): CA 58.421 58.421 58.991 -0.570 RESID 65 (K): CB 32.639 32.639 32.401 0.238 RESID 65 (K): H 7.664 7.664 7.729 -0.065 RESID 66 (K): N 116.944 116.944 116.504 0.440 RESID 66 (K): HA 4.320 4.320 4.292 0.028 RESID 66 (K): C 175.897 175.897 177.238 -1.341 RESID 66 (K): CA 56.352 56.352 56.606 -0.254 RESID 66 (K): CB 33.024 33.024 33.602 -0.578 RESID 66 (K): H 7.246 7.246 7.557 -0.311 N HA C CA CB H RESID 4 (V): -2.387 0.012 -0.587 -0.152 0.230 -0.362 RESID 5 (K): 2.150 0.149 0.051 -0.699 -0.489 -0.630 RESID 6 (A): -0.720 -0.062 1.854 0.811 -0.675 0.566 RESID 7 (L): -0.623 0.181 -0.200 0.112 -0.079 0.079 RESID 8 (E): 2.252 -0.164 1.004 0.423 0.130 0.551 RESID 9 (E): -0.184 -0.102 0.944 0.628 0.239 0.302 RESID 10 (K): 0.846 0.070 0.315 0.126 -0.323 0.512 RESID 11 (V): 2.062 0.130 -1.099 -0.135 -0.477 0.979 RESID 12 (K): 2.119 0.227 0.884 -0.184 -0.301 0.328 RESID 13 (A): 0.626 -0.067 1.609 0.496 -0.560 0.083 RESID 14 (L): 0.355 0.059 -0.312 0.479 -0.564 0.571 RESID 15 (E): 1.414 -0.306 -0.480 -0.048 -0.659 0.880 RESID 16 (E): -2.692 -0.029 -0.015 0.154 -0.126 -0.433 RESID 17 (K): 0.019 -0.026 0.675 -0.006 -0.082 0.197 RESID 18 (V): -0.242 -0.069 0.198 0.695 -0.195 1.281 RESID 19 (K): 0.276 0.103 0.292 0.429 0.382 -0.153 RESID 20 (A): 0.082 0.005 0.228 -0.061 -0.031 -0.148 RESID 21 (L): -0.541 0.139 -0.008 -0.754 0.323 -0.435 RESID 22 (G): 2.019 ----- 0.637 0.890 ----- 0.264 RESID 23 (G): 0.339 ----- 0.717 -0.344 ----- -0.048 RESID 24 (G): -0.740 ----- 1.048 -1.000 ----- 0.686 RESID 25 (G): 0.931 ----- 0.254 0.670 ----- -0.029 RESID 26 (R): 2.411 0.244 -0.307 -0.559 0.838 0.145 RESID 27 (I): -1.375 -0.099 -0.602 -1.050 -0.722 -0.058 RESID 28 (E): -0.779 0.040 0.935 -0.457 0.021 -0.244 RESID 29 (E): -1.575 -0.133 0.002 0.521 0.094 0.458 RESID 30 (L): 2.333 -0.135 0.278 0.740 -0.343 0.249 RESID 31 (K): 0.824 -0.554 0.621 1.084 -0.451 1.359 RESID 32 (K): -0.389 ----- 0.182 -0.057 0.058 0.152 RESID 33 (K): 0.970 0.017 -0.457 0.314 -0.095 -0.020 RESID 34 (C): 1.855 -0.155 -1.363 -1.905 9.767 0.837 RESID 35 (E): 0.252 -0.048 0.987 0.898 1.030 0.743 RESID 36 (E): 0.104 0.073 0.439 0.049 0.167 0.397 RESID 37 (L): 1.573 -0.129 0.010 0.559 -0.232 0.532 RESID 38 (K): 1.017 -0.086 -0.254 0.853 0.565 0.630 RESID 39 (K): 0.213 0.159 0.067 -0.133 0.300 -0.195 RESID 40 (K): -0.856 -0.063 0.821 0.579 0.072 0.595 RESID 41 (I): 1.121 -0.153 1.289 1.245 -0.072 0.326 RESID 42 (E): 3.323 0.034 0.911 0.428 -0.622 0.270 RESID 43 (E): 0.180 0.122 0.015 -0.290 0.247 0.074 RESID 44 (L): 0.161 0.167 1.825 1.056 -0.026 0.244 RESID 45 (G): 1.142 ----- 0.319 1.141 ----- -0.388 RESID 46 (G): -2.654 ----- 0.156 -0.125 ----- -0.136 RESID 47 (G): 1.771 ----- 0.382 0.768 ----- 0.508 RESID 48 (G): -0.965 ----- -2.235 -1.232 ----- -0.177 RESID 49 (E): -3.147 0.260 -1.962 -1.999 -0.129 0.285 RESID 50 (V): 3.307 0.230 -0.557 -0.564 0.609 0.704 RESID 51 (K): 2.356 0.133 -0.036 0.185 0.217 0.607 RESID 52 (K): -3.147 0.037 0.118 0.360 0.026 -0.177 RESID 53 (V): -0.724 0.167 0.392 -0.344 -0.109 0.029 RESID 54 (E): 0.887 -0.173 0.702 -0.415 -0.287 0.878 RESID 55 (E): -0.220 -0.088 0.340 0.725 -0.278 -0.224 RESID 56 (E): 0.658 -0.033 0.593 0.310 0.469 0.321 RESID 57 (V): 3.305 -0.179 -0.391 1.153 -0.139 1.086 RESID 58 (K): 0.410 0.099 0.439 -0.133 0.080 0.238 RESID 59 (K): -1.519 -0.105 0.565 0.697 0.106 0.350 RESID 60 (L): 1.553 0.099 0.280 0.587 -1.027 0.292 RESID 61 (E): -1.277 -0.117 0.521 0.101 0.214 0.849 RESID 62 (E): -1.231 -0.045 -0.100 0.024 -0.146 0.376 RESID 63 (E): 0.150 -0.053 0.696 -0.255 0.093 0.478 RESID 64 (I): 0.150 -0.131 -0.474 0.408 0.351 0.630 RESID 65 (K): -1.353 0.016 -0.365 -0.570 0.238 -0.065 RESID 66 (K): 0.440 0.028 -1.341 -0.254 -0.578 -0.311 DATA CS_STAT_INFO N RMS: 1.550 ppm Count: 63 Average Difference: -0.295 +/- 1.533 ppm DATA CS_STAT_INFO HA RMS: 0.177 ppm Count: 71 Average Difference: -0.016 +/- 0.177 ppm DATA CS_STAT_INFO C RMS: 0.801 ppm Count: 64 Average Difference: -0.200 +/- 0.782 ppm DATA CS_STAT_INFO CA RMS: 0.707 ppm Count: 64 Average Difference: -0.131 +/- 0.700 ppm DATA CS_STAT_INFO CB RMS: 1.364 ppm Count: 56 Average Difference: -0.126 +/- 1.370 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 64 Average Difference: -0.276 +/- 0.433 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 3 (R): HA 4.246 4.246 4.339 -0.093 RESID 3 (R): C 178.379 178.379 177.391 0.988 RESID 3 (R): CA 58.367 58.367 57.806 0.561 RESID 3 (R): CB 30.691 30.691 31.088 -0.397 RESID 3 (R): H 7.905 7.905 8.149 -0.244 RESID 4 (V): N 118.966 118.966 117.980 0.986 RESID 4 (V): HA 3.803 3.803 3.816 -0.013 RESID 4 (V): C 176.968 176.968 177.448 -0.480 RESID 4 (V): CA 65.441 65.441 65.637 -0.196 RESID 4 (V): CB 31.710 31.710 31.480 0.230 RESID 4 (V): H 8.070 8.070 8.387 -0.317 RESID 5 (K): N 122.058 122.058 118.627 3.431 RESID 5 (K): HA 4.154 4.154 4.002 0.152 RESID 5 (K): C 178.553 178.553 178.029 0.524 RESID 5 (K): CA 58.712 58.712 59.192 -0.480 RESID 5 (K): CB 31.788 31.788 31.520 0.268 RESID 5 (K): H 7.798 7.798 8.638 -0.840 RESID 6 (A): N 119.955 119.955 121.352 -1.397 RESID 6 (A): HA 4.198 4.198 4.314 -0.116 RESID 6 (A): C 180.974 180.974 179.038 1.936 RESID 6 (A): CA 54.850 54.850 53.337 1.513 RESID 6 (A): CB 17.995 17.995 18.378 -0.383 RESID 6 (A): H 7.928 7.928 7.877 0.051 RESID 7 (L): N 119.211 119.211 119.910 -0.699 RESID 7 (L): HA 4.124 4.124 3.954 0.170 RESID 7 (L): C 178.353 178.353 178.484 -0.131 RESID 7 (L): CA 57.658 57.658 57.254 0.404 RESID 7 (L): CB 41.971 41.971 42.066 -0.095 RESID 7 (L): H 7.594 7.594 7.873 -0.279 RESID 8 (E): N 120.258 120.258 117.927 2.331 RESID 8 (E): HA 3.846 3.846 4.022 -0.176 RESID 8 (E): C 179.546 179.546 178.726 0.820 RESID 8 (E): CA 60.006 60.006 59.544 0.462 RESID 8 (E): CB 29.683 29.683 29.517 0.166 RESID 8 (E): H 8.382 8.382 7.831 0.551 RESID 9 (E): N 118.584 118.584 118.776 -0.192 RESID 9 (E): HA 4.039 4.039 4.148 -0.109 RESID 9 (E): C 179.635 179.635 178.725 0.910 RESID 9 (E): CA 59.235 59.235 58.709 0.526 RESID 9 (E): CB 29.358 29.358 29.188 0.170 RESID 9 (E): H 7.908 7.908 7.821 0.087 RESID 10 (K): N 120.956 120.956 119.648 1.308 RESID 10 (K): HA 4.190 4.190 4.169 0.021 RESID 10 (K): C 179.395 179.395 178.917 0.478 RESID 10 (K): CA 59.231 59.231 59.080 0.151 RESID 10 (K): CB 32.211 32.211 32.722 -0.512 RESID 10 (K): H 8.009 8.009 7.522 0.487 RESID 11 (V): N 119.577 119.577 118.123 1.454 RESID 11 (V): HA 3.844 3.844 3.709 0.135 RESID 11 (V): C 177.078 177.078 177.530 -0.452 RESID 11 (V): CA 66.407 66.407 66.245 0.162 RESID 11 (V): CB 31.252 31.252 31.690 -0.438 RESID 11 (V): H 8.488 8.488 7.488 1.000 RESID 12 (K): N 122.864 122.864 119.967 2.897 RESID 12 (K): HA 4.189 4.189 3.985 0.204 RESID 12 (K): C 178.755 178.755 178.081 0.674 RESID 12 (K): CA 59.375 59.375 59.587 -0.212 RESID 12 (K): CB 31.991 31.991 32.357 -0.366 RESID 12 (K): H 7.944 7.944 7.579 0.365 RESID 13 (A): N 121.202 121.202 120.548 0.654 RESID 13 (A): HA 4.209 4.209 4.280 -0.071 RESID 13 (A): C 181.060 181.060 179.459 1.601 RESID 13 (A): CA 54.710 54.710 54.185 0.525 RESID 13 (A): CB 17.861 17.861 18.448 -0.587 RESID 13 (A): H 7.563 7.563 7.487 0.076 RESID 14 (L): N 120.014 120.014 119.618 0.396 RESID 14 (L): HA 4.072 4.072 4.026 0.046 RESID 14 (L): C 177.862 177.862 178.137 -0.275 RESID 14 (L): CA 57.864 57.864 57.290 0.574 RESID 14 (L): CB 41.539 41.539 42.093 -0.554 RESID 14 (L): H 8.087 8.087 7.534 0.553 RESID 15 (E): N 121.644 121.644 120.368 1.276 RESID 15 (E): HA 3.692 3.692 3.989 -0.297 RESID 15 (E): C 177.819 177.819 178.182 -0.363 RESID 15 (E): CA 59.239 59.239 59.502 -0.263 RESID 15 (E): CB 28.865 28.865 29.655 -0.790 RESID 15 (E): H 8.542 8.542 7.816 0.726 RESID 16 (E): N 116.016 116.016 118.881 -2.865 RESID 16 (E): HA 3.955 3.955 3.976 -0.021 RESID 16 (E): C 179.159 179.159 179.132 0.027 RESID 16 (E): CA 59.324 59.324 59.011 0.313 RESID 16 (E): CB 29.060 29.060 28.909 0.151 RESID 16 (E): H 7.492 7.492 7.993 -0.501 RESID 17 (K): N 118.546 118.546 119.319 -0.773 RESID 17 (K): HA 4.117 4.117 4.143 -0.026 RESID 17 (K): C 178.976 178.976 177.903 1.073 RESID 17 (K): CA 58.837 58.837 58.677 0.160 RESID 17 (K): CB 32.538 32.538 32.571 -0.033 RESID 17 (K): H 7.720 7.720 7.563 0.157 RESID 18 (V): N 118.376 118.376 118.729 -0.353 RESID 18 (V): HA 3.711 3.711 3.808 -0.097 RESID 18 (V): C 178.765 178.765 178.697 0.068 RESID 18 (V): CA 66.237 66.237 65.512 0.725 RESID 18 (V): CB 31.682 31.682 31.919 -0.237 RESID 18 (V): H 8.754 8.754 7.397 1.357 RESID 19 (K): N 118.817 118.817 118.935 -0.118 RESID 19 (K): HA 4.078 4.078 3.977 0.101 RESID 19 (K): C 178.049 178.049 177.706 0.343 RESID 19 (K): CA 59.731 59.731 59.361 0.370 RESID 19 (K): CB 32.523 32.523 32.187 0.336 RESID 19 (K): H 8.299 8.299 8.507 -0.208 RESID 20 (A): N 119.656 119.656 118.708 0.948 RESID 20 (A): HA 4.347 4.347 4.345 0.002 RESID 20 (A): C 178.532 178.532 178.425 0.107 RESID 20 (A): CA 52.853 52.853 52.863 -0.010 RESID 20 (A): CB 18.832 18.832 18.883 -0.051 RESID 20 (A): H 7.425 7.425 7.506 -0.081 RESID 21 (L): N 118.594 118.594 118.773 -0.179 RESID 21 (L): HA 4.297 4.297 4.105 0.192 RESID 21 (L): C 177.784 177.784 177.683 0.101 RESID 21 (L): CA 55.750 55.750 56.468 -0.718 RESID 21 (L): CB 42.898 42.898 42.859 0.039 RESID 21 (L): H 7.508 7.508 7.851 -0.343 RESID 22 (G): N 106.650 106.650 104.590 2.060 RESID 22 (G): C 173.605 173.605 172.865 0.740 RESID 22 (G): CA 45.330 45.330 45.027 0.303 RESID 22 (G): H 7.814 7.814 7.861 -0.047 RESID 23 (G): N 108.011 108.011 107.008 1.003 RESID 23 (G): C 174.061 174.061 172.368 1.693 RESID 23 (G): CA 44.772 44.772 45.217 -0.445 RESID 23 (G): H 8.139 8.139 7.893 0.246 RESID 24 (G): N 107.826 107.826 109.913 -2.087 RESID 24 (G): C 175.046 175.046 174.816 0.230 RESID 24 (G): CA 44.422 44.422 44.867 -0.445 RESID 24 (G): H 8.497 8.497 8.466 0.031 RESID 25 (G): N 108.830 108.830 112.219 -3.389 RESID 25 (G): C 176.272 176.272 175.800 0.472 RESID 25 (G): CA 47.101 47.101 46.006 1.095 RESID 25 (G): H 8.616 8.616 8.379 0.237 RESID 26 (R): N 123.109 123.109 124.720 -1.611 RESID 26 (R): HA 4.283 4.283 4.100 0.183 RESID 26 (R): C 177.848 177.848 178.753 -0.905 RESID 26 (R): CA 57.663 57.663 58.160 -0.497 RESID 26 (R): CB 29.811 29.811 29.970 -0.159 RESID 26 (R): H 8.770 8.770 8.152 0.618 RESID 27 (I): N 118.104 118.104 119.351 -1.247 RESID 27 (I): HA 3.787 3.787 3.652 0.135 RESID 27 (I): C 177.473 177.473 177.751 -0.278 RESID 27 (I): CA 63.036 63.036 65.080 -2.044 RESID 27 (I): CB 36.664 36.664 37.557 -0.893 RESID 27 (I): H 7.708 7.708 7.721 -0.013 RESID 28 (E): N 119.934 119.934 120.151 -0.217 RESID 28 (E): HA 3.954 3.954 3.932 0.022 RESID 28 (E): C 179.514 179.514 178.617 0.897 RESID 28 (E): CA 59.450 59.450 60.083 -0.633 RESID 28 (E): CB 29.600 29.600 29.228 0.372 RESID 28 (E): H 7.872 7.872 8.002 -0.130 RESID 29 (E): N 118.134 118.134 119.467 -1.333 RESID 29 (E): HA 4.028 4.028 4.081 -0.053 RESID 29 (E): C 179.182 179.182 179.144 0.038 RESID 29 (E): CA 59.173 59.173 58.728 0.445 RESID 29 (E): CB 29.503 29.503 29.286 0.217 RESID 29 (E): H 8.166 8.166 7.589 0.577 RESID 30 (L): N 120.242 120.242 118.109 2.133 RESID 30 (L): HA 4.028 4.028 4.053 -0.025 RESID 30 (L): C 178.796 178.796 178.903 -0.107 RESID 30 (L): CA 57.654 57.654 57.085 0.569 RESID 30 (L): CB 41.629 41.629 41.788 -0.159 RESID 30 (L): H 7.695 7.695 7.620 0.075 RESID 31 (K): N 120.506 120.506 120.225 0.281 RESID 31 (K): HA 3.532 3.532 4.038 -0.506 RESID 31 (K): C 178.919 178.919 178.269 0.650 RESID 31 (K): CA 60.240 60.240 59.301 0.939 RESID 31 (K): CB 32.015 32.015 32.286 -0.271 RESID 31 (K): H 8.561 8.561 7.719 0.842 RESID 32 (K): N 118.566 118.566 118.412 0.154 RESID 32 (K): C 179.392 179.392 179.006 0.386 RESID 32 (K): CA 59.356 59.356 59.929 -0.573 RESID 32 (K): CB 32.117 32.117 32.432 -0.315 RESID 32 (K): H 7.699 7.699 7.555 0.144 RESID 33 (K): N 118.964 118.964 117.856 1.108 RESID 33 (K): HA 4.117 4.117 4.148 -0.031 RESID 33 (K): C 178.355 178.355 178.083 0.272 RESID 33 (K): CA 58.633 58.633 58.838 -0.205 RESID 33 (K): CB 31.904 31.904 32.418 -0.514 RESID 33 (K): H 7.752 7.752 7.532 0.220 RESID 34 (C): N 119.956 119.956 118.788 1.168 RESID 34 (C): HA 3.967 3.967 4.193 -0.226 RESID 34 (C): C 175.521 175.521 176.948 -1.427 RESID 34 (C): CA 60.987 60.987 62.520 -1.532 RESID 34 (C): CB 36.600 36.600 26.533 10.067 RESID 34 (C): H 8.393 8.393 7.589 0.804 RESID 35 (E): N 120.327 120.327 119.468 0.859 RESID 35 (E): HA 3.891 3.891 3.965 -0.074 RESID 35 (E): C 179.684 179.684 178.594 1.090 RESID 35 (E): CA 60.059 60.059 59.277 0.782 RESID 35 (E): CB 29.718 29.718 28.639 1.079 RESID 35 (E): H 8.558 8.558 8.006 0.552 RESID 36 (E): N 120.190 120.190 119.811 0.379 RESID 36 (E): HA 4.051 4.051 4.043 0.008 RESID 36 (E): C 179.408 179.408 178.822 0.586 RESID 36 (E): CA 59.148 59.148 58.801 0.346 RESID 36 (E): CB 29.766 29.766 29.708 0.058 RESID 36 (E): H 8.038 8.038 7.650 0.388 RESID 37 (L): N 121.102 121.102 120.253 0.849 RESID 37 (L): HA 4.079 4.079 4.141 -0.062 RESID 37 (L): C 178.279 178.279 178.289 -0.010 RESID 37 (L): CA 57.803 57.803 57.502 0.301 RESID 37 (L): CB 41.502 41.502 41.871 -0.369 RESID 37 (L): H 8.065 8.065 7.453 0.612 RESID 38 (K): N 119.980 119.980 118.139 1.841 RESID 38 (K): HA 3.851 3.851 3.888 -0.037 RESID 38 (K): C 178.919 178.919 178.977 -0.058 RESID 38 (K): CA 60.794 60.794 60.051 0.743 RESID 38 (K): CB 32.863 32.863 32.356 0.507 RESID 38 (K): H 8.741 8.741 7.544 1.197 RESID 39 (K): N 118.307 118.307 117.175 1.132 RESID 39 (K): HA 4.125 4.125 4.465 -0.340 RESID 39 (K): C 178.622 178.622 178.257 0.365 RESID 39 (K): CA 58.993 58.993 58.487 0.506 RESID 39 (K): CB 32.097 32.097 32.300 -0.202 RESID 39 (K): H 7.584 7.584 7.570 0.014 RESID 40 (K): N 118.826 118.826 120.943 -2.117 RESID 40 (K): HA 4.069 4.069 4.129 -0.060 RESID 40 (K): C 179.802 179.802 178.838 0.964 RESID 40 (K): CA 59.322 59.322 59.086 0.236 RESID 40 (K): CB 32.505 32.505 32.137 0.368 RESID 40 (K): H 7.945 7.945 7.343 0.602 RESID 41 (I): N 118.958 118.958 117.973 0.985 RESID 41 (I): HA 3.659 3.659 3.863 -0.204 RESID 41 (I): C 178.146 178.146 177.536 0.610 RESID 41 (I): CA 65.037 65.037 64.079 0.958 RESID 41 (I): CB 37.950 37.950 37.689 0.261 RESID 41 (I): H 8.369 8.369 7.607 0.762 RESID 42 (E): N 120.331 120.331 119.171 1.160 RESID 42 (E): HA 4.094 4.094 4.054 0.040 RESID 42 (E): C 178.697 178.697 177.770 0.927 RESID 42 (E): CA 58.927 58.927 59.099 -0.172 RESID 42 (E): CB 29.399 29.399 29.929 -0.530 RESID 42 (E): H 7.805 7.805 7.750 0.055 RESID 43 (E): N 117.120 117.120 116.828 0.292 RESID 43 (E): HA 4.291 4.291 4.149 0.142 RESID 43 (E): C 177.551 177.551 177.631 -0.080 RESID 43 (E): CA 56.800 56.800 57.096 -0.296 RESID 43 (E): CB 29.931 29.931 29.670 0.261 RESID 43 (E): H 7.701 7.701 7.640 0.061 RESID 44 (L): N 120.940 120.940 120.541 0.399 RESID 44 (L): HA 4.251 4.251 4.157 0.094 RESID 44 (L): C 178.596 178.596 177.642 0.954 RESID 44 (L): CA 56.448 56.448 55.746 0.702 RESID 44 (L): CB 42.519 42.519 42.489 0.030 RESID 44 (L): H 7.581 7.581 7.360 0.221 RESID 45 (G): N 108.689 108.689 107.139 1.550 RESID 45 (G): C 174.853 174.853 174.770 0.083 RESID 45 (G): CA 46.233 46.233 45.030 1.203 RESID 45 (G): H 8.232 8.232 8.219 0.013 RESID 46 (G): N 108.029 108.029 109.557 -1.528 RESID 46 (G): C 174.351 174.351 174.679 -0.328 RESID 46 (G): CA 45.105 45.105 45.374 -0.269 RESID 46 (G): H 8.176 8.176 8.424 -0.248 RESID 47 (G): N 108.183 108.183 105.720 2.463 RESID 47 (G): C 174.671 174.671 174.455 0.216 RESID 47 (G): CA 45.254 45.254 44.389 0.865 RESID 47 (G): H 8.290 8.290 7.745 0.545 RESID 48 (G): N 108.616 108.616 109.012 -0.396 RESID 48 (G): C 174.321 174.321 175.173 -0.852 RESID 48 (G): CA 45.192 45.192 46.029 -0.837 RESID 48 (G): H 8.027 8.027 8.400 -0.373 RESID 49 (E): N 121.057 121.057 121.033 0.024 RESID 49 (E): HA 4.425 4.425 4.532 -0.107 RESID 49 (E): C 177.072 177.072 178.819 -1.747 RESID 49 (E): CA 56.330 56.330 56.457 -0.127 RESID 49 (E): CB 29.602 29.602 30.170 -0.568 RESID 49 (E): H 8.486 8.486 7.921 0.565 RESID 50 (V): N 122.122 122.122 121.817 0.305 RESID 50 (V): HA 3.792 3.792 3.736 0.056 RESID 50 (V): C 176.774 176.774 176.993 -0.219 RESID 50 (V): CA 64.864 64.864 65.588 -0.724 RESID 50 (V): CB 32.179 32.179 31.650 0.529 RESID 50 (V): H 8.095 8.095 8.218 -0.123 RESID 51 (K): N 120.602 120.602 118.563 2.039 RESID 51 (K): HA 4.195 4.195 4.016 0.179 RESID 51 (K): C 178.530 178.530 178.617 -0.087 RESID 51 (K): CA 59.348 59.348 59.654 -0.305 RESID 51 (K): CB 32.265 32.265 32.047 0.218 RESID 51 (K): H 8.268 8.268 8.344 -0.076 RESID 52 (K): N 117.547 117.547 119.923 -2.376 RESID 52 (K): HA 4.162 4.162 4.083 0.079 RESID 52 (K): C 179.132 179.132 179.204 -0.072 RESID 52 (K): CA 58.811 58.811 58.848 -0.037 RESID 52 (K): CB 32.054 32.054 31.861 0.193 RESID 52 (K): H 7.595 7.595 7.714 -0.119 RESID 53 (V): N 119.190 119.190 119.121 0.069 RESID 53 (V): HA 3.767 3.767 3.679 0.088 RESID 53 (V): C 177.933 177.933 178.037 -0.104 RESID 53 (V): CA 66.065 66.065 65.687 0.378 RESID 53 (V): CB 31.248 31.248 30.734 0.514 RESID 53 (V): H 7.597 7.597 7.623 -0.026 RESID 54 (E): N 120.226 120.226 119.451 0.775 RESID 54 (E): HA 3.833 3.833 3.907 -0.074 RESID 54 (E): C 179.352 179.352 178.427 0.925 RESID 54 (E): CA 59.153 59.153 59.578 -0.425 RESID 54 (E): CB 29.224 29.224 29.483 -0.259 RESID 54 (E): H 8.609 8.609 7.623 0.986 RESID 55 (E): N 119.148 119.148 119.163 -0.015 RESID 55 (E): HA 4.084 4.084 4.112 -0.028 RESID 55 (E): C 179.084 179.084 178.812 0.272 RESID 55 (E): CA 59.295 59.295 59.006 0.289 RESID 55 (E): CB 29.361 29.361 29.628 -0.267 RESID 55 (E): H 7.713 7.713 7.948 -0.235 RESID 56 (E): N 120.301 120.301 118.669 1.632 RESID 56 (E): HA 4.079 4.079 4.123 -0.044 RESID 56 (E): C 179.773 179.773 179.101 0.672 RESID 56 (E): CA 59.528 59.528 59.361 0.168 RESID 56 (E): CB 30.162 30.162 29.606 0.556 RESID 56 (E): H 7.899 7.899 7.586 0.313 RESID 57 (V): N 121.536 121.536 117.952 3.584 RESID 57 (V): HA 3.540 3.540 3.862 -0.322 RESID 57 (V): C 176.984 176.984 177.509 -0.525 RESID 57 (V): CA 66.734 66.734 65.041 1.693 RESID 57 (V): CB 31.425 31.425 30.989 0.436 RESID 57 (V): H 8.652 8.652 7.453 1.199 RESID 58 (K): N 120.219 120.219 120.240 -0.021 RESID 58 (K): HA 4.199 4.199 4.085 0.114 RESID 58 (K): C 178.972 178.972 178.671 0.301 RESID 58 (K): CA 59.357 59.357 59.507 -0.150 RESID 58 (K): CB 32.186 32.186 32.050 0.136 RESID 58 (K): H 7.791 7.791 7.410 0.381 RESID 59 (K): N 118.252 118.252 119.605 -1.353 RESID 59 (K): HA 4.069 4.069 4.162 -0.093 RESID 59 (K): C 179.180 179.180 178.613 0.567 RESID 59 (K): CA 59.285 59.285 58.762 0.523 RESID 59 (K): CB 32.345 32.345 32.200 0.145 RESID 59 (K): H 7.849 7.849 7.496 0.353 RESID 60 (L): N 121.243 121.243 119.701 1.542 RESID 60 (L): HA 4.242 4.242 4.143 0.099 RESID 60 (L): C 178.413 178.413 178.146 0.267 RESID 60 (L): CA 57.798 57.798 57.215 0.583 RESID 60 (L): CB 41.150 41.150 42.145 -0.995 RESID 60 (L): H 7.825 7.825 7.546 0.279 RESID 61 (E): N 118.844 118.844 120.078 -1.234 RESID 61 (E): HA 3.800 3.800 3.931 -0.131 RESID 61 (E): C 179.078 179.078 178.841 0.237 RESID 61 (E): CA 60.104 60.104 59.916 0.188 RESID 61 (E): CB 29.864 29.864 29.595 0.269 RESID 61 (E): H 8.582 8.582 7.716 0.866 RESID 62 (E): N 117.659 117.659 119.089 -1.430 RESID 62 (E): HA 3.990 3.990 4.050 -0.060 RESID 62 (E): C 178.847 178.847 178.867 -0.020 RESID 62 (E): CA 59.067 59.067 59.053 0.014 RESID 62 (E): CB 29.440 29.440 29.573 -0.133 RESID 62 (E): H 8.032 8.032 7.675 0.357 RESID 63 (E): N 119.290 119.290 118.425 0.865 RESID 63 (E): HA 4.012 4.012 4.086 -0.074 RESID 63 (E): C 179.784 179.784 179.054 0.730 RESID 63 (E): CA 59.300 59.300 59.419 -0.119 RESID 63 (E): CB 29.728 29.728 29.491 0.238 RESID 63 (E): H 7.958 7.958 7.592 0.366 RESID 64 (I): N 118.453 118.453 118.408 0.045 RESID 64 (I): HA 3.711 3.711 3.829 -0.118 RESID 64 (I): C 177.655 177.655 177.690 -0.035 RESID 64 (I): CA 64.256 64.256 63.402 0.854 RESID 64 (I): CB 38.002 38.002 37.715 0.287 RESID 64 (I): H 8.160 8.160 7.487 0.673 RESID 65 (K): N 118.871 118.871 118.771 0.100 RESID 65 (K): HA 4.111 4.111 4.097 0.014 RESID 65 (K): C 177.076 177.076 177.750 -0.674 RESID 65 (K): CA 58.421 58.421 58.678 -0.257 RESID 65 (K): CB 32.639 32.639 32.220 0.419 RESID 65 (K): H 7.664 7.664 7.578 0.086 RESID 66 (K): N 116.944 116.944 118.703 -1.759 RESID 66 (K): HA 4.320 4.320 4.083 0.237 RESID 66 (K): C 175.897 175.897 177.776 -1.879 RESID 66 (K): CA 56.352 56.352 58.236 -1.884 RESID 66 (K): CB 33.024 33.024 32.721 0.303 RESID 66 (K): H 7.246 7.246 7.596 -0.350 N HA C CA CB H RESID 4 (V): 0.986 -0.013 -0.480 -0.196 0.230 -0.317 RESID 5 (K): 3.431 0.152 0.524 -0.480 0.268 -0.840 RESID 6 (A): -1.397 -0.116 1.936 1.513 -0.383 0.051 RESID 7 (L): -0.699 0.170 -0.131 0.404 -0.095 -0.279 RESID 8 (E): 2.331 -0.176 0.820 0.462 0.166 0.551 RESID 9 (E): -0.192 -0.109 0.910 0.526 0.170 0.087 RESID 10 (K): 1.308 0.021 0.478 0.151 -0.512 0.487 RESID 11 (V): 1.454 0.135 -0.452 0.162 -0.438 1.000 RESID 12 (K): 2.897 0.204 0.674 -0.212 -0.366 0.365 RESID 13 (A): 0.654 -0.071 1.601 0.525 -0.587 0.076 RESID 14 (L): 0.396 0.046 -0.275 0.574 -0.554 0.553 RESID 15 (E): 1.276 -0.297 -0.363 -0.263 -0.790 0.726 RESID 16 (E): -2.865 -0.021 0.027 0.313 0.151 -0.501 RESID 17 (K): -0.773 -0.026 1.073 0.160 -0.033 0.157 RESID 18 (V): -0.353 -0.097 0.068 0.725 -0.237 1.357 RESID 19 (K): -0.118 0.101 0.343 0.370 0.336 -0.208 RESID 20 (A): 0.948 0.002 0.107 -0.010 -0.051 -0.081 RESID 21 (L): -0.179 0.192 0.101 -0.718 0.039 -0.343 RESID 22 (G): 2.060 ----- 0.740 0.303 ----- -0.047 RESID 23 (G): 1.003 ----- 1.693 -0.445 ----- 0.246 RESID 24 (G): -2.087 ----- 0.230 -0.445 ----- 0.031 RESID 25 (G): -3.389 ----- 0.472 1.095 ----- 0.237 RESID 26 (R): -1.611 0.183 -0.905 -0.497 -0.159 0.618 RESID 27 (I): -1.247 0.135 -0.278 -2.044 -0.893 -0.013 RESID 28 (E): -0.217 0.022 0.897 -0.633 0.372 -0.130 RESID 29 (E): -1.333 -0.053 0.038 0.445 0.217 0.577 RESID 30 (L): 2.133 -0.025 -0.107 0.569 -0.159 0.075 RESID 31 (K): 0.281 -0.506 0.650 0.939 -0.271 0.842 RESID 32 (K): 0.154 ----- 0.386 -0.573 -0.315 0.144 RESID 33 (K): 1.108 -0.031 0.272 -0.205 -0.514 0.220 RESID 34 (C): 1.168 -0.226 -1.427 -1.532 10.067 0.804 RESID 35 (E): 0.859 -0.074 1.090 0.782 1.079 0.552 RESID 36 (E): 0.379 0.008 0.586 0.346 0.058 0.388 RESID 37 (L): 0.849 -0.062 -0.010 0.301 -0.369 0.612 RESID 38 (K): 1.841 -0.037 -0.058 0.743 0.507 1.197 RESID 39 (K): 1.132 -0.340 0.365 0.506 -0.202 0.014 RESID 40 (K): -2.117 -0.060 0.964 0.236 0.368 0.602 RESID 41 (I): 0.985 -0.204 0.610 0.958 0.261 0.762 RESID 42 (E): 1.160 0.040 0.927 -0.172 -0.530 0.055 RESID 43 (E): 0.292 0.142 -0.080 -0.296 0.261 0.061 RESID 44 (L): 0.399 0.094 0.954 0.702 0.030 0.221 RESID 45 (G): 1.550 ----- 0.083 1.203 ----- 0.013 RESID 46 (G): -1.528 ----- -0.328 -0.269 ----- -0.248 RESID 47 (G): 2.463 ----- 0.216 0.865 ----- 0.545 RESID 48 (G): -0.396 ----- -0.852 -0.837 ----- -0.373 RESID 49 (E): 0.024 -0.107 -1.747 -0.127 -0.568 0.565 RESID 50 (V): 0.305 0.056 -0.219 -0.724 0.529 -0.123 RESID 51 (K): 2.039 0.179 -0.087 -0.305 0.218 -0.076 RESID 52 (K): -2.376 0.079 -0.072 -0.037 0.193 -0.119 RESID 53 (V): 0.069 0.088 -0.104 0.378 0.514 -0.026 RESID 54 (E): 0.775 -0.074 0.925 -0.425 -0.259 0.986 RESID 55 (E): -0.015 -0.028 0.272 0.289 -0.267 -0.235 RESID 56 (E): 1.632 -0.044 0.672 0.168 0.556 0.313 RESID 57 (V): 3.584 -0.322 -0.525 1.693 0.436 1.199 RESID 58 (K): -0.021 0.114 0.301 -0.150 0.136 0.381 RESID 59 (K): -1.353 -0.093 0.567 0.523 0.145 0.353 RESID 60 (L): 1.542 0.099 0.267 0.583 -0.995 0.279 RESID 61 (E): -1.234 -0.131 0.237 0.188 0.269 0.866 RESID 62 (E): -1.430 -0.060 -0.020 0.014 -0.133 0.357 RESID 63 (E): 0.865 -0.074 0.730 -0.119 0.238 0.366 RESID 64 (I): 0.045 -0.118 -0.035 0.854 0.287 0.673 RESID 65 (K): 0.100 0.014 -0.674 -0.257 0.419 0.086 RESID 66 (K): -1.759 0.237 -1.879 -1.884 0.303 -0.350 DATA CS_STAT_INFO N RMS: 1.497 ppm Count: 63 Average Difference: -0.282 +/- 1.482 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 71 Average Difference: -0.022 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 0.742 ppm Count: 64 Average Difference: -0.214 +/- 0.716 ppm DATA CS_STAT_INFO CA RMS: 0.700 ppm Count: 64 Average Difference: -0.114 +/- 0.696 ppm DATA CS_STAT_INFO CB RMS: 1.406 ppm Count: 56 Average Difference: -0.156 +/- 1.409 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 64 Average Difference: -0.251 +/- 0.447 ppm