For BMRB entry 17668: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 7 (L): N 119.727 119.727 116.022 3.705 RESID 7 (L): HA 4.338 4.338 4.980 -0.642 RESID 7 (L): C 176.410 176.410 174.937 1.473 RESID 7 (L): CA 54.010 54.010 54.503 -0.493 RESID 7 (L): CB 43.226 43.226 45.590 -2.364 RESID 7 (L): H 7.919 7.919 8.181 -0.262 RESID 8 (K): N 123.008 123.008 120.716 2.292 RESID 8 (K): HA 4.365 4.365 4.670 -0.305 RESID 8 (K): C 174.512 174.512 175.255 -0.743 RESID 8 (K): CA 54.741 54.741 54.506 0.235 RESID 8 (K): CB 35.723 35.723 36.002 -0.279 RESID 8 (K): H 8.650 8.650 8.658 -0.008 RESID 9 (T): N 120.273 120.273 116.478 3.795 RESID 9 (T): HA 5.372 5.372 4.310 1.062 RESID 9 (T): C 174.170 174.170 174.599 -0.429 RESID 9 (T): CA 61.756 61.756 63.476 -1.720 RESID 9 (T): CB 70.757 70.757 69.315 1.442 RESID 9 (T): H 8.481 8.481 8.393 0.088 RESID 10 (Q): N 126.836 126.836 123.545 3.291 RESID 10 (Q): C 173.651 173.651 173.267 0.384 RESID 10 (Q): CA 54.236 54.236 55.465 -1.229 RESID 10 (Q): CB 34.484 34.484 32.512 1.972 RESID 10 (Q): H 9.295 9.295 8.410 0.885 RESID 11 (Q): N 121.367 121.367 122.465 -1.098 RESID 11 (Q): HA 5.646 5.646 5.463 0.183 RESID 11 (Q): C 176.069 176.069 174.211 1.858 RESID 11 (Q): CA 53.760 53.760 54.175 -0.415 RESID 11 (Q): CB 31.237 31.237 32.723 -1.486 RESID 11 (Q): H 8.425 8.425 8.565 -0.140 RESID 12 (M): N 120.273 120.273 116.703 3.570 RESID 12 (M): C 173.824 173.824 174.003 -0.179 RESID 12 (M): CA 54.598 54.598 54.248 0.350 RESID 12 (M): CB 37.258 37.258 36.303 0.955 RESID 12 (M): H 9.294 9.294 8.980 0.314 RESID 13 (Q): N 122.461 122.461 119.273 3.188 RESID 13 (Q): C 174.863 174.863 174.356 0.507 RESID 13 (Q): CA 54.753 54.753 55.651 -0.898 RESID 13 (Q): CB 30.243 30.243 30.779 -0.536 RESID 13 (Q): H 8.790 8.790 8.616 0.174 RESID 14 (V): N 126.289 126.289 121.373 4.916 RESID 14 (V): C 176.586 176.586 174.602 1.984 RESID 14 (V): CA 61.255 61.255 59.823 1.432 RESID 14 (V): CB 33.467 33.467 35.135 -1.668 RESID 14 (V): H 8.930 8.930 7.989 0.941 RESID 15 (G): N 117.539 117.539 114.969 2.570 RESID 15 (G): C 173.997 173.997 174.447 -0.450 RESID 15 (G): CA 44.245 44.245 45.081 -0.836 RESID 15 (G): H 9.351 9.351 8.971 0.380 RESID 16 (G): N 107.149 107.149 113.207 -6.058 RESID 16 (G): C 176.067 176.067 174.852 1.215 RESID 16 (G): CA 45.256 45.256 45.753 -0.497 RESID 16 (G): H 8.284 8.284 8.242 0.042 RESID 17 (M): N 118.633 118.633 119.477 -0.844 RESID 17 (M): C 177.102 177.102 175.991 1.111 RESID 17 (M): CA 57.740 57.740 56.983 0.758 RESID 17 (M): CB 34.243 34.243 32.666 1.577 RESID 17 (M): H 8.509 8.509 7.568 0.941 RESID 18 (R): N 126.836 126.836 116.191 10.645 RESID 18 (R): C 175.032 175.032 176.405 -1.373 RESID 18 (R): CA 57.239 57.239 57.143 0.096 RESID 18 (R): CB 32.744 32.744 30.254 2.490 RESID 18 (R): H 10.782 10.782 7.905 2.877 RESID 19 (C): N 114.805 114.805 115.896 -1.091 RESID 19 (C): CA 56.217 56.217 60.404 -4.188 RESID 19 (C): CB 30.413 30.413 25.864 4.549 RESID 19 (C): H 8.425 8.425 8.429 -0.004 RESID 20 (A): CA 51.257 51.257 51.813 -0.556 RESID 20 (A): CB 19.247 19.247 20.523 -1.276 RESID 21 (A): N 118.906 118.906 121.019 -2.113 RESID 21 (A): HA 4.147 4.147 4.367 -0.220 RESID 21 (A): C 180.553 180.553 179.256 1.297 RESID 21 (A): CA 54.756 54.756 53.865 0.891 RESID 21 (A): CB 18.233 18.233 18.390 -0.157 RESID 22 (C): N 121.914 121.914 117.287 4.627 RESID 22 (C): HA 3.821 3.821 4.147 -0.326 RESID 22 (C): C 177.966 177.966 177.050 0.916 RESID 22 (C): CA 64.748 64.748 61.595 3.153 RESID 22 (C): CB 29.245 29.245 25.780 3.465 RESID 22 (C): H 7.640 7.640 8.174 -0.534 RESID 23 (A): N 119.180 119.180 122.876 -3.696 RESID 23 (A): HA 3.603 3.603 3.924 -0.321 RESID 23 (A): C 179.173 179.173 178.785 0.388 RESID 23 (A): CA 55.258 55.258 54.762 0.496 RESID 23 (A): CB 18.741 18.741 18.215 0.526 RESID 23 (A): H 6.629 6.629 8.141 -1.512 RESID 24 (S): N 112.618 112.618 113.005 -0.387 RESID 24 (S): HA 4.147 4.147 4.207 -0.060 RESID 24 (S): C 176.764 176.764 176.709 0.055 RESID 24 (S): CA 61.259 61.259 61.584 -0.325 RESID 24 (S): CB 62.754 62.754 62.573 0.181 RESID 24 (S): H 7.752 7.752 8.346 -0.594 RESID 25 (S): N 116.992 116.992 118.208 -1.216 RESID 25 (S): HA 3.521 3.521 4.394 -0.873 RESID 25 (S): C 177.448 177.448 175.470 1.978 RESID 25 (S): CA 61.870 61.870 60.748 1.122 RESID 25 (S): CB 62.751 62.751 63.287 -0.536 RESID 25 (S): H 7.989 7.989 8.093 -0.104 RESID 26 (I): N 122.461 122.461 120.914 1.547 RESID 26 (I): HA 3.330 3.330 4.312 -0.983 RESID 26 (I): C 176.930 176.930 177.498 -0.568 RESID 26 (I): CA 66.255 66.255 61.472 4.783 RESID 26 (I): CB 38.237 38.237 38.443 -0.206 RESID 26 (I): H 7.583 7.583 7.570 0.013 RESID 27 (E): N 116.992 116.992 120.565 -3.573 RESID 27 (E): HA 3.466 3.466 4.129 -0.663 RESID 27 (E): C 178.916 178.916 178.561 0.355 RESID 27 (E): CA 60.753 60.753 58.564 2.189 RESID 27 (E): CB 29.707 29.707 29.963 -0.256 RESID 27 (E): H 8.004 8.004 8.422 -0.418 RESID 28 (R): N 114.805 114.805 119.604 -4.799 RESID 28 (R): HA 3.956 3.956 4.098 -0.142 RESID 28 (R): C 179.517 179.517 178.180 1.337 RESID 28 (R): CA 58.752 58.752 58.850 -0.098 RESID 28 (R): CB 30.746 30.746 30.089 0.657 RESID 28 (R): H 8.256 8.256 7.831 0.425 RESID 29 (A): N 118.633 118.633 121.321 -2.688 RESID 29 (A): HA 3.957 3.957 4.153 -0.196 RESID 29 (A): C 181.073 181.073 179.655 1.418 RESID 29 (A): CA 54.749 54.749 54.392 0.357 RESID 29 (A): CB 18.729 18.729 17.902 0.827 RESID 29 (A): H 7.555 7.555 8.106 -0.551 RESID 30 (L): N 115.899 115.899 120.107 -4.208 RESID 30 (L): HA 3.984 3.984 3.956 0.028 RESID 30 (L): C 178.658 178.658 178.457 0.201 RESID 30 (L): CA 57.221 57.221 57.970 -0.749 RESID 30 (L): CB 41.248 41.248 41.371 -0.123 RESID 30 (L): H 7.976 7.976 8.042 -0.066 RESID 31 (E): N 115.899 115.899 115.734 0.165 RESID 31 (E): HA 3.738 3.738 4.226 -0.488 RESID 31 (E): C 177.793 177.793 177.834 -0.041 RESID 31 (E): CA 58.727 58.727 57.922 0.805 RESID 31 (E): CB 29.241 29.241 29.255 -0.014 RESID 31 (E): H 8.116 8.116 7.962 0.154 RESID 32 (R): N 114.258 114.258 118.363 -4.105 RESID 32 (R): HA 4.147 4.147 4.396 -0.249 RESID 32 (R): C 176.757 176.757 176.732 0.025 RESID 32 (R): CA 56.250 56.250 56.317 -0.067 RESID 32 (R): CB 30.744 30.744 31.172 -0.428 RESID 32 (R): H 6.854 6.854 8.204 -1.350 RESID 33 (L): N 123.008 123.008 120.914 2.094 RESID 33 (L): HA 4.202 4.202 4.173 0.029 RESID 33 (L): C 176.412 176.412 176.496 -0.084 RESID 33 (L): CA 54.249 54.249 54.687 -0.438 RESID 33 (L): CB 41.739 41.739 42.169 -0.430 RESID 33 (L): H 7.501 7.501 7.459 0.042 RESID 34 (K): N 127.383 127.383 124.343 3.040 RESID 34 (K): HA 3.874 3.874 4.277 -0.403 RESID 34 (K): C 176.412 176.412 177.040 -0.628 RESID 34 (K): CA 58.242 58.242 56.523 1.719 RESID 34 (K): CB 31.746 31.746 33.170 -1.425 RESID 34 (K): H 8.341 8.341 8.581 -0.240 RESID 35 (G): N 111.524 111.524 111.949 -0.425 RESID 35 (G): C 175.715 175.715 173.527 2.188 RESID 35 (G): CA 45.488 45.488 45.076 0.412 RESID 35 (G): H 8.509 8.509 8.705 -0.196 RESID 36 (V): N 122.461 122.461 113.755 8.706 RESID 36 (V): HA 3.874 3.874 5.197 -1.323 RESID 36 (V): C 175.032 175.032 174.233 0.799 RESID 36 (V): CA 63.757 63.757 59.551 4.206 RESID 36 (V): CB 31.250 31.250 34.702 -3.452 RESID 36 (V): H 7.892 7.892 7.507 0.385 RESID 37 (A): N 131.758 131.758 123.160 8.598 RESID 37 (A): HA 4.365 4.365 4.663 -0.298 RESID 37 (A): C 177.619 177.619 176.641 0.978 RESID 37 (A): CA 53.246 53.246 52.304 0.942 RESID 37 (A): CB 20.722 20.722 21.689 -0.967 RESID 37 (A): H 9.042 9.042 8.663 0.379 RESID 38 (E): N 114.258 114.258 117.940 -3.682 RESID 38 (E): HA 4.501 4.501 4.590 -0.089 RESID 38 (E): C 173.651 173.651 173.872 -0.221 RESID 38 (E): CA 55.577 55.577 56.687 -1.110 RESID 38 (E): CB 33.666 33.666 32.860 0.806 RESID 38 (E): H 7.555 7.555 7.925 -0.370 RESID 39 (A): N 125.742 125.742 125.146 0.596 RESID 39 (A): HA 5.101 5.101 4.907 0.194 RESID 39 (A): C 175.033 175.033 175.544 -0.511 RESID 39 (A): CA 51.280 51.280 51.884 -0.604 RESID 39 (A): CB 23.237 23.237 22.184 1.053 RESID 39 (A): H 9.014 9.014 8.362 0.652 RESID 40 (S): N 113.711 113.711 116.211 -2.500 RESID 40 (S): HA 4.855 4.855 4.949 -0.094 RESID 40 (S): C 173.824 173.824 173.905 -0.081 RESID 40 (S): CA 56.254 56.254 58.176 -1.922 RESID 40 (S): CB 65.255 65.255 65.302 -0.047 RESID 40 (S): H 8.481 8.481 8.875 -0.394 RESID 41 (V): N 129.570 129.570 124.422 5.148 RESID 41 (V): C 175.204 175.204 175.581 -0.377 RESID 41 (V): CA 60.265 60.265 61.127 -0.862 RESID 41 (V): CB 33.743 33.743 32.429 1.313 RESID 41 (V): H 10.164 10.164 9.389 0.775 RESID 42 (T): N 123.008 123.008 118.813 4.195 RESID 42 (T): HA 4.392 4.392 4.645 -0.253 RESID 42 (T): C 175.030 175.030 174.543 0.487 RESID 42 (T): CA 60.760 60.760 60.461 0.299 RESID 42 (T): CB 69.255 69.255 70.005 -0.750 RESID 42 (T): H 8.453 8.453 8.488 -0.035 RESID 43 (V): N 128.476 128.476 130.161 -1.685 RESID 43 (V): HA 3.302 3.302 3.841 -0.539 RESID 43 (V): C 176.067 176.067 177.141 -1.074 RESID 43 (V): CA 63.268 63.268 64.932 -1.664 RESID 43 (V): CB 32.227 32.227 31.689 0.539 RESID 43 (V): H 8.789 8.789 8.903 -0.114 RESID 44 (A): N 119.180 119.180 122.517 -3.337 RESID 44 (A): HA 3.984 3.984 4.007 -0.023 RESID 44 (A): C 179.167 179.167 178.498 0.669 RESID 44 (A): CA 55.225 55.225 55.093 0.132 RESID 44 (A): CB 18.995 18.995 18.358 0.637 RESID 44 (A): H 8.509 8.509 8.548 -0.039 RESID 45 (T): N 135.586 135.586 108.171 27.415 RESID 45 (T): HA 4.338 4.338 4.263 0.075 RESID 45 (T): C 176.237 176.237 175.284 0.953 RESID 45 (T): CA 60.254 60.254 62.091 -1.837 RESID 45 (T): CB 70.261 70.261 70.641 -0.380 RESID 45 (T): H 6.713 6.713 7.501 -0.788 RESID 46 (G): N 110.977 110.977 111.209 -0.232 RESID 46 (G): C 172.096 172.096 172.998 -0.902 RESID 46 (G): CA 46.225 46.225 45.080 1.145 RESID 46 (G): H 7.835 7.835 7.868 -0.033 RESID 47 (R): N 118.086 118.086 117.669 0.417 RESID 47 (R): C 175.032 175.032 173.704 1.328 RESID 47 (R): CA 56.250 56.250 54.321 1.929 RESID 47 (R): CB 31.739 31.739 34.933 -3.194 RESID 47 (R): H 7.303 7.303 8.048 -0.745 RESID 48 (L): N 129.023 129.023 119.510 9.513 RESID 48 (L): HA 5.019 5.019 5.056 -0.037 RESID 48 (L): C 175.033 175.033 174.690 0.343 RESID 48 (L): CA 53.250 53.250 53.878 -0.628 RESID 48 (L): CB 45.081 45.081 47.313 -2.232 RESID 48 (L): H 8.986 8.986 8.485 0.501 RESID 49 (T): N 123.008 123.008 118.759 4.249 RESID 49 (T): HA 4.964 4.964 5.365 -0.401 RESID 49 (T): C 173.475 173.475 172.840 0.635 RESID 49 (T): CA 61.752 61.752 61.654 0.098 RESID 49 (T): CB 69.756 69.756 71.047 -1.292 RESID 49 (T): H 9.154 9.154 8.232 0.922 RESID 50 (V): N 125.195 125.195 124.557 0.638 RESID 50 (V): HA 5.182 5.182 4.755 0.427 RESID 50 (V): C 172.614 172.614 173.329 -0.715 RESID 50 (V): CA 58.762 58.762 60.182 -1.420 RESID 50 (V): CB 35.452 35.452 35.518 -0.066 RESID 50 (V): H 9.071 9.071 9.332 -0.261 RESID 51 (T): N 124.648 124.648 124.359 0.289 RESID 51 (T): HA 5.782 5.782 5.050 0.732 RESID 51 (T): C 174.684 174.684 173.403 1.281 RESID 51 (T): CA 61.248 61.248 61.259 -0.011 RESID 51 (T): CB 70.265 70.265 69.389 0.876 RESID 51 (T): H 8.930 8.930 8.912 0.018 RESID 52 (Y): N 124.648 124.648 124.091 0.557 RESID 52 (Y): HA 5.291 5.291 5.339 -0.048 RESID 52 (Y): C 171.408 171.408 173.060 -1.652 RESID 52 (Y): CA 55.245 55.245 55.202 0.043 RESID 52 (Y): CB 41.754 41.754 41.008 0.746 RESID 52 (Y): H 9.603 9.603 8.591 1.012 RESID 53 (D): N 119.180 119.180 122.031 -2.851 RESID 53 (D): HA 4.965 4.965 5.377 -0.412 RESID 53 (D): CA 50.009 50.009 50.691 -0.682 RESID 53 (D): CB 41.558 41.558 42.795 -1.237 RESID 53 (D): H 8.481 8.481 8.713 -0.232 RESID 54 (P): HA 5.373 5.373 4.931 0.442 RESID 54 (P): C 178.311 178.311 176.956 1.355 RESID 54 (P): CA 63.263 63.263 64.037 -0.774 RESID 54 (P): CB 32.243 32.243 31.970 0.273 RESID 55 (K): N 116.992 116.992 117.912 -0.920 RESID 55 (K): HA 4.120 4.120 4.452 -0.332 RESID 55 (K): C 177.802 177.802 178.081 -0.279 RESID 55 (K): CA 57.726 57.726 57.057 0.669 RESID 55 (K): CB 31.865 31.865 33.725 -1.860 RESID 55 (K): H 8.284 8.284 8.152 0.132 RESID 56 (Q): N 115.352 115.352 118.685 -3.333 RESID 56 (Q): HA 4.311 4.311 4.174 0.137 RESID 56 (Q): C 175.031 175.031 176.738 -1.707 RESID 56 (Q): CA 56.756 56.756 58.450 -1.694 RESID 56 (Q): CB 33.752 33.752 29.907 3.845 RESID 56 (Q): H 7.864 7.864 8.579 -0.715 RESID 57 (V): N 120.273 120.273 110.789 9.484 RESID 57 (V): HA 4.393 4.393 4.459 -0.066 RESID 57 (V): C 170.718 170.718 173.784 -3.066 RESID 57 (V): CA 59.772 59.772 59.801 -0.029 RESID 57 (V): CB 34.228 34.228 34.939 -0.711 RESID 57 (V): H 8.172 8.172 8.158 0.014 RESID 58 (S): N 116.992 116.992 113.279 3.713 RESID 58 (S): C 175.377 175.377 175.089 0.288 RESID 58 (S): CA 55.251 55.251 57.473 -2.222 RESID 58 (S): CB 66.750 66.750 65.985 0.765 RESID 58 (S): H 7.611 7.611 8.004 -0.393 RESID 59 (E): N 120.820 120.820 120.558 0.262 RESID 59 (E): HA 3.358 3.358 3.878 -0.520 RESID 59 (E): C 178.308 178.308 177.825 0.483 RESID 59 (E): CA 59.743 59.743 58.827 0.916 RESID 59 (E): CB 29.240 29.240 28.666 0.574 RESID 59 (E): H 8.930 8.930 8.915 0.015 RESID 60 (I): N 118.086 118.086 119.880 -1.794 RESID 60 (I): HA 3.738 3.738 3.812 -0.074 RESID 60 (I): C 177.448 177.448 177.962 -0.514 RESID 60 (I): CA 63.749 63.749 62.601 1.148 RESID 60 (I): CB 37.515 37.515 36.663 0.852 RESID 60 (I): H 7.583 7.583 7.826 -0.243 RESID 61 (T): N 119.727 119.727 115.367 4.360 RESID 61 (T): HA 3.766 3.766 4.137 -0.371 RESID 61 (T): C 177.104 177.104 174.718 2.386 RESID 61 (T): CA 66.264 66.264 65.520 0.744 RESID 61 (T): CB 68.245 68.245 68.555 -0.310 RESID 61 (T): H 7.471 7.471 8.002 -0.531 RESID 62 (I): N 121.367 121.367 120.719 0.648 RESID 62 (I): HA 3.031 3.031 4.235 -1.204 RESID 62 (I): C 176.756 176.756 175.329 1.427 RESID 62 (I): CA 65.760 65.760 61.406 4.354 RESID 62 (I): CB 38.251 38.251 38.844 -0.593 RESID 62 (I): H 7.259 7.259 7.822 -0.563 RESID 63 (Q): N 117.539 117.539 120.654 -3.115 RESID 63 (Q): HA 3.602 3.602 3.951 -0.349 RESID 63 (Q): C 179.172 179.172 177.871 1.301 RESID 63 (Q): CA 59.755 59.755 60.061 -0.306 RESID 63 (Q): CB 27.734 27.734 28.905 -1.171 RESID 63 (Q): H 7.976 7.976 8.527 -0.551 RESID 64 (E): N 119.180 119.180 119.172 0.008 RESID 64 (E): HA 3.874 3.874 3.967 -0.093 RESID 64 (E): C 179.866 179.866 178.920 0.946 RESID 64 (E): CA 59.259 59.259 59.340 -0.081 RESID 64 (E): CB 29.700 29.700 28.985 0.715 RESID 64 (E): H 8.622 8.622 7.698 0.924 RESID 65 (R): N 119.727 119.727 117.644 2.083 RESID 65 (R): HA 4.093 4.093 4.109 -0.016 RESID 65 (R): C 178.310 178.310 177.166 1.144 RESID 65 (R): CA 57.256 57.256 58.641 -1.385 RESID 65 (R): CB 28.748 28.748 29.909 -1.161 RESID 65 (R): H 7.891 7.891 8.539 -0.648 RESID 66 (I): N 118.086 118.086 118.451 -0.365 RESID 66 (I): HA 3.547 3.547 4.197 -0.650 RESID 66 (I): C 178.311 178.311 176.960 1.351 RESID 66 (I): CA 64.745 64.745 63.288 1.458 RESID 66 (I): CB 37.681 37.681 39.016 -1.335 RESID 66 (I): H 7.443 7.443 7.559 -0.116 RESID 67 (A): N 121.914 121.914 123.430 -1.516 RESID 67 (A): HA 4.529 4.529 4.585 -0.056 RESID 67 (A): C 182.626 182.626 179.257 3.369 RESID 67 (A): CA 54.250 54.250 54.422 -0.173 RESID 67 (A): CB 17.735 17.735 18.875 -1.140 RESID 67 (A): H 8.116 8.116 8.526 -0.410 RESID 68 (A): N 121.367 121.367 120.062 1.305 RESID 68 (A): HA 4.012 4.012 4.236 -0.224 RESID 68 (A): C 179.690 179.690 178.801 0.889 RESID 68 (A): CA 54.259 54.259 53.803 0.456 RESID 68 (A): CB 18.221 18.221 18.688 -0.467 RESID 68 (A): H 7.948 7.948 8.015 -0.067 RESID 69 (L): N 116.445 116.445 117.650 -1.205 RESID 69 (L): HA 4.147 4.147 4.230 -0.083 RESID 69 (L): C 176.931 176.931 176.800 0.131 RESID 69 (L): CA 55.245 55.245 54.834 0.411 RESID 69 (L): CB 43.241 43.241 41.482 1.759 RESID 69 (L): H 7.247 7.247 8.084 -0.837 RESID 70 (G): N 103.867 103.867 104.722 -0.855 RESID 70 (G): C 173.651 173.651 173.568 0.083 RESID 70 (G): CA 44.472 44.472 44.551 -0.079 RESID 70 (G): H 7.668 7.668 7.515 0.153 RESID 71 (Y): N 119.180 119.180 117.850 1.330 RESID 71 (Y): C 174.513 174.513 174.660 -0.147 RESID 71 (Y): CA 57.020 57.020 55.624 1.396 RESID 71 (Y): CB 39.502 39.502 41.175 -1.673 RESID 71 (Y): H 6.798 6.798 7.583 -0.785 RESID 72 (T): N 109.883 109.883 112.456 -2.573 RESID 72 (T): C 173.998 173.998 173.368 0.630 RESID 72 (T): CA 60.249 60.249 60.640 -0.391 RESID 72 (T): CB 71.254 71.254 71.445 -0.191 RESID 72 (T): H 8.144 8.144 8.334 -0.190 RESID 73 (L): N 122.461 122.461 126.380 -3.919 RESID 73 (L): HA 5.046 5.046 4.758 0.288 RESID 73 (L): C 174.168 174.168 175.795 -1.627 RESID 73 (L): CA 53.252 53.252 54.594 -1.342 RESID 73 (L): CB 43.743 43.743 43.765 -0.022 RESID 73 (L): H 8.397 8.397 8.684 -0.287 RESID 74 (A): N 125.195 125.195 131.200 -6.005 RESID 74 (A): HA 4.338 4.338 4.731 -0.393 RESID 74 (A): C 176.931 176.931 175.365 1.566 RESID 74 (A): CA 55.254 55.254 51.730 3.524 RESID 74 (A): CB 18.225 18.225 20.959 -2.734 RESID 74 (A): H 8.200 8.200 8.727 -0.527 RESID 75 (E): N 120.820 120.820 124.976 -4.156 RESID 75 (E): HA 4.474 4.474 4.834 -0.360 RESID 75 (E): CA 54.458 54.458 52.023 2.435 RESID 75 (E): CB 29.591 29.591 30.835 -1.244 RESID 75 (E): H 8.397 8.397 8.745 -0.348 N HA C CA CB H RESID 8 (K): 2.292 -0.305 -0.743 0.235 -0.279 -0.008 RESID 9 (T): 3.795 1.062 -0.429 -1.720 1.442 0.088 RESID 10 (Q): 3.291 ----- 0.384 -1.229 1.972 0.885 RESID 11 (Q): -1.098 0.183 1.858 -0.415 -1.486 -0.140 RESID 12 (M): 3.570 ----- -0.179 0.350 0.955 0.314 RESID 13 (Q): 3.188 ----- 0.507 -0.898 -0.536 0.174 RESID 14 (V): 4.916 ----- 1.984 1.432 -1.668 0.941 RESID 15 (G): 2.570 ----- -0.450 -0.836 ----- 0.380 RESID 16 (G): -6.058 ----- 1.215 -0.497 ----- 0.042 RESID 17 (M): -0.844 ----- 1.111 0.758 1.577 0.941 RESID 18 (R): 10.645 ----- -1.373 0.096 2.490 2.877 RESID 19 (C): -1.091 ----- ----- -4.188 4.549 -0.004 RESID 20 (A): ----- ----- ----- -0.556 -1.276 ----- RESID 21 (A): -2.113 -0.220 1.297 0.891 -0.157 ----- RESID 22 (C): 4.627 -0.326 0.916 3.153 3.465 -0.534 RESID 23 (A): -3.696 -0.321 0.388 0.496 0.526 -1.512 RESID 24 (S): -0.387 -0.060 0.055 -0.325 0.181 -0.594 RESID 25 (S): -1.216 -0.873 1.978 1.122 -0.536 -0.104 RESID 26 (I): 1.547 -0.983 -0.568 4.783 -0.206 0.013 RESID 27 (E): -3.573 -0.663 0.355 2.189 -0.256 -0.418 RESID 28 (R): -4.799 -0.142 1.337 -0.098 0.657 0.425 RESID 29 (A): -2.688 -0.196 1.418 0.357 0.827 -0.551 RESID 30 (L): -4.208 0.028 0.201 -0.749 -0.123 -0.066 RESID 31 (E): 0.165 -0.488 -0.041 0.805 -0.014 0.154 RESID 32 (R): -4.105 -0.249 0.025 -0.067 -0.428 -1.350 RESID 33 (L): 2.094 0.029 -0.084 -0.438 -0.430 0.042 RESID 34 (K): 3.040 -0.403 -0.628 1.719 -1.425 -0.240 RESID 35 (G): -0.425 ----- 2.188 0.412 ----- -0.196 RESID 36 (V): 8.706 -1.323 0.799 4.206 -3.452 0.385 RESID 37 (A): 8.598 -0.298 0.978 0.942 -0.967 0.379 RESID 38 (E): -3.682 -0.089 -0.221 -1.110 0.806 -0.370 RESID 39 (A): 0.596 0.194 -0.511 -0.604 1.053 0.652 RESID 40 (S): -2.500 -0.094 -0.081 -1.922 -0.047 -0.394 RESID 41 (V): 5.148 ----- -0.377 -0.862 1.313 0.775 RESID 42 (T): 4.195 -0.253 0.487 0.299 -0.750 -0.035 RESID 43 (V): -1.685 -0.539 -1.074 -1.664 0.539 -0.114 RESID 44 (A): -3.337 -0.023 0.669 0.132 0.637 -0.039 RESID 45 (T): 27.415 0.075 0.953 -1.837 -0.380 -0.788 RESID 46 (G): -0.232 ----- -0.902 1.145 ----- -0.033 RESID 47 (R): 0.417 ----- 1.328 1.929 -3.194 -0.745 RESID 48 (L): 9.513 -0.037 0.343 -0.628 -2.232 0.501 RESID 49 (T): 4.249 -0.401 0.635 0.098 -1.292 0.922 RESID 50 (V): 0.638 0.427 -0.715 -1.420 -0.066 -0.261 RESID 51 (T): 0.289 0.732 1.281 -0.011 0.876 0.018 RESID 52 (Y): 0.557 -0.048 -1.652 0.043 0.746 1.012 RESID 53 (D): -2.851 -0.412 ----- -0.682 -1.237 -0.232 RESID 54 (P): ----- 0.442 1.355 -0.774 0.273 ----- RESID 55 (K): -0.920 -0.332 -0.279 0.669 -1.860 0.132 RESID 56 (Q): -3.333 0.137 -1.707 -1.694 3.845 -0.715 RESID 57 (V): 9.484 -0.066 -3.066 -0.029 -0.711 0.014 RESID 58 (S): 3.713 ----- 0.288 -2.222 0.765 -0.393 RESID 59 (E): 0.262 -0.520 0.483 0.916 0.574 0.015 RESID 60 (I): -1.794 -0.074 -0.514 1.148 0.852 -0.243 RESID 61 (T): 4.360 -0.371 2.386 0.744 -0.310 -0.531 RESID 62 (I): 0.648 -1.204 1.427 4.354 -0.593 -0.563 RESID 63 (Q): -3.115 -0.349 1.301 -0.306 -1.171 -0.551 RESID 64 (E): 0.008 -0.093 0.946 -0.081 0.715 0.924 RESID 65 (R): 2.083 -0.016 1.144 -1.385 -1.161 -0.648 RESID 66 (I): -0.365 -0.650 1.351 1.458 -1.335 -0.116 RESID 67 (A): -1.516 -0.056 3.369 -0.173 -1.140 -0.410 RESID 68 (A): 1.305 -0.224 0.889 0.456 -0.467 -0.067 RESID 69 (L): -1.205 -0.083 0.131 0.411 1.759 -0.837 RESID 70 (G): -0.855 ----- 0.083 -0.079 ----- 0.153 RESID 71 (Y): 1.330 ----- -0.147 1.396 -1.673 -0.785 RESID 72 (T): -2.573 ----- 0.630 -0.391 -0.191 -0.190 RESID 73 (L): -3.919 0.288 -1.627 -1.342 -0.022 -0.287 RESID 74 (A): -6.005 -0.393 1.566 3.524 -2.734 -0.527 RESID 75 (E): -4.156 -0.360 ----- 2.435 -1.244 -0.348 DATA CS_STAT_INFO N RMS: 5.065 ppm Count: 67 Average Difference: -0.935 +/- 5.016 ppm DATA CS_STAT_INFO HA RMS: 0.466 ppm Count: 51 Average Difference: 0.207 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 1.179 ppm Count: 65 Average Difference: -0.402 +/- 1.117 ppm DATA CS_STAT_INFO CA RMS: 1.561 ppm Count: 69 Average Difference: -0.194 +/- 1.560 ppm DATA CS_STAT_INFO CB RMS: 1.505 ppm Count: 64 Average Difference: 0.094 +/- 1.514 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 66 Average Difference: 0.046 +/- 0.640 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 7 (L): N 119.727 119.727 117.159 2.568 RESID 7 (L): HA 4.338 4.338 4.346 -0.008 RESID 7 (L): C 176.410 176.410 175.915 0.495 RESID 7 (L): CA 54.010 54.010 55.372 -1.362 RESID 7 (L): CB 43.226 43.226 42.608 0.619 RESID 7 (L): H 7.919 7.919 8.309 -0.390 RESID 8 (K): N 123.008 123.008 121.225 1.783 RESID 8 (K): HA 4.365 4.365 4.523 -0.158 RESID 8 (K): C 174.512 174.512 175.515 -1.003 RESID 8 (K): CA 54.741 54.741 55.134 -0.393 RESID 8 (K): CB 35.723 35.723 35.537 0.186 RESID 8 (K): H 8.650 8.650 8.124 0.526 RESID 9 (T): N 120.273 120.273 118.692 1.581 RESID 9 (T): HA 5.372 5.372 4.309 1.063 RESID 9 (T): C 174.170 174.170 174.189 -0.019 RESID 9 (T): CA 61.756 61.756 62.331 -0.575 RESID 9 (T): CB 70.757 70.757 69.382 1.375 RESID 9 (T): H 8.481 8.481 8.322 0.159 RESID 10 (Q): N 126.836 126.836 124.573 2.263 RESID 10 (Q): C 173.651 173.651 173.431 0.220 RESID 10 (Q): CA 54.236 54.236 54.784 -0.548 RESID 10 (Q): CB 34.484 34.484 31.576 2.908 RESID 10 (Q): H 9.295 9.295 8.548 0.747 RESID 11 (Q): N 121.367 121.367 118.618 2.749 RESID 11 (Q): HA 5.646 5.646 5.366 0.280 RESID 11 (Q): C 176.069 176.069 174.343 1.726 RESID 11 (Q): CA 53.760 53.760 54.741 -0.981 RESID 11 (Q): CB 31.237 31.237 32.704 -1.467 RESID 11 (Q): H 8.425 8.425 8.481 -0.056 RESID 12 (M): N 120.273 120.273 115.466 4.807 RESID 12 (M): C 173.824 173.824 173.533 0.291 RESID 12 (M): CA 54.598 54.598 55.541 -0.943 RESID 12 (M): CB 37.258 37.258 35.871 1.387 RESID 12 (M): H 9.294 9.294 9.009 0.285 RESID 13 (Q): N 122.461 122.461 117.993 4.468 RESID 13 (Q): C 174.863 174.863 174.363 0.500 RESID 13 (Q): CA 54.753 54.753 54.819 -0.066 RESID 13 (Q): CB 30.243 30.243 32.472 -2.229 RESID 13 (Q): H 8.790 8.790 8.379 0.411 RESID 14 (V): N 126.289 126.289 119.427 6.862 RESID 14 (V): C 176.586 176.586 173.836 2.750 RESID 14 (V): CA 61.255 61.255 61.316 -0.061 RESID 14 (V): CB 33.467 33.467 35.708 -2.241 RESID 14 (V): H 8.930 8.930 8.341 0.589 RESID 15 (G): N 117.539 117.539 113.541 3.998 RESID 15 (G): C 173.997 173.997 174.268 -0.271 RESID 15 (G): CA 44.245 44.245 44.938 -0.693 RESID 15 (G): H 9.351 9.351 9.016 0.335 RESID 16 (G): N 107.149 107.149 111.796 -4.647 RESID 16 (G): C 176.067 176.067 175.240 0.827 RESID 16 (G): CA 45.256 45.256 46.406 -1.150 RESID 16 (G): H 8.284 8.284 8.650 -0.366 RESID 17 (M): N 118.633 118.633 119.248 -0.615 RESID 17 (M): C 177.102 177.102 175.361 1.741 RESID 17 (M): CA 57.740 57.740 56.631 1.109 RESID 17 (M): CB 34.243 34.243 32.451 1.792 RESID 17 (M): H 8.509 8.509 7.999 0.510 RESID 18 (R): N 126.836 126.836 117.534 9.302 RESID 18 (R): C 175.032 175.032 175.715 -0.683 RESID 18 (R): CA 57.239 57.239 56.621 0.618 RESID 18 (R): CB 32.744 32.744 29.835 2.909 RESID 18 (R): H 10.782 10.782 7.800 2.982 RESID 19 (C): N 114.805 114.805 119.861 -5.056 RESID 19 (C): CA 56.217 56.217 58.516 -2.299 RESID 19 (C): CB 30.413 30.413 28.701 1.712 RESID 19 (C): H 8.425 8.425 8.203 0.222 RESID 20 (A): CA 51.257 51.257 55.289 -4.032 RESID 20 (A): CB 19.247 19.247 18.950 0.297 RESID 21 (A): N 118.906 118.906 120.555 -1.649 RESID 21 (A): HA 4.147 4.147 4.190 -0.043 RESID 21 (A): C 180.553 180.553 179.467 1.086 RESID 21 (A): CA 54.756 54.756 54.575 0.180 RESID 21 (A): CB 18.233 18.233 18.092 0.141 RESID 22 (C): N 121.914 121.914 117.685 4.229 RESID 22 (C): HA 3.821 3.821 4.483 -0.662 RESID 22 (C): C 177.966 177.966 176.370 1.596 RESID 22 (C): CA 64.748 64.748 62.254 2.494 RESID 22 (C): CB 29.245 29.245 27.912 1.333 RESID 22 (C): H 7.640 7.640 7.585 0.055 RESID 23 (A): N 119.180 119.180 122.459 -3.279 RESID 23 (A): HA 3.603 3.603 3.847 -0.244 RESID 23 (A): C 179.173 179.173 179.110 0.063 RESID 23 (A): CA 55.258 55.258 54.962 0.296 RESID 23 (A): CB 18.741 18.741 18.029 0.712 RESID 23 (A): H 6.629 6.629 8.135 -1.506 RESID 24 (S): N 112.618 112.618 114.129 -1.511 RESID 24 (S): HA 4.147 4.147 4.108 0.039 RESID 24 (S): C 176.764 176.764 176.689 0.075 RESID 24 (S): CA 61.259 61.259 62.340 -1.081 RESID 24 (S): CB 62.754 62.754 62.764 -0.010 RESID 24 (S): H 7.752 7.752 7.842 -0.090 RESID 25 (S): N 116.992 116.992 118.774 -1.782 RESID 25 (S): HA 3.521 3.521 4.203 -0.682 RESID 25 (S): C 177.448 177.448 176.369 1.079 RESID 25 (S): CA 61.870 61.870 61.401 0.469 RESID 25 (S): CB 62.751 62.751 63.101 -0.350 RESID 25 (S): H 7.989 7.989 7.546 0.443 RESID 26 (I): N 122.461 122.461 122.308 0.153 RESID 26 (I): HA 3.330 3.330 3.729 -0.399 RESID 26 (I): C 176.930 176.930 177.818 -0.888 RESID 26 (I): CA 66.255 66.255 64.672 1.583 RESID 26 (I): CB 38.237 38.237 37.587 0.650 RESID 26 (I): H 7.583 7.583 7.407 0.176 RESID 27 (E): N 116.992 116.992 119.720 -2.728 RESID 27 (E): HA 3.466 3.466 3.981 -0.515 RESID 27 (E): C 178.916 178.916 178.918 -0.002 RESID 27 (E): CA 60.753 60.753 59.436 1.317 RESID 27 (E): CB 29.707 29.707 29.532 0.175 RESID 27 (E): H 8.004 8.004 7.941 0.063 RESID 28 (R): N 114.805 114.805 118.933 -4.128 RESID 28 (R): HA 3.956 3.956 4.030 -0.074 RESID 28 (R): C 179.517 179.517 178.437 1.080 RESID 28 (R): CA 58.752 58.752 58.820 -0.068 RESID 28 (R): CB 30.746 30.746 30.217 0.529 RESID 28 (R): H 8.256 8.256 8.139 0.117 RESID 29 (A): N 118.633 118.633 120.383 -1.750 RESID 29 (A): HA 3.957 3.957 4.218 -0.261 RESID 29 (A): C 181.073 181.073 178.681 2.392 RESID 29 (A): CA 54.749 54.749 53.922 0.827 RESID 29 (A): CB 18.729 18.729 18.830 -0.101 RESID 29 (A): H 7.555 7.555 7.566 -0.011 RESID 30 (L): N 115.899 115.899 120.835 -4.936 RESID 30 (L): HA 3.984 3.984 3.999 -0.015 RESID 30 (L): C 178.658 178.658 178.832 -0.174 RESID 30 (L): CA 57.221 57.221 57.989 -0.768 RESID 30 (L): CB 41.248 41.248 41.371 -0.123 RESID 30 (L): H 7.976 7.976 7.613 0.363 RESID 31 (E): N 115.899 115.899 114.842 1.057 RESID 31 (E): HA 3.738 3.738 4.100 -0.362 RESID 31 (E): C 177.793 177.793 177.609 0.184 RESID 31 (E): CA 58.727 58.727 58.471 0.256 RESID 31 (E): CB 29.241 29.241 29.269 -0.028 RESID 31 (E): H 8.116 8.116 8.496 -0.380 RESID 32 (R): N 114.258 114.258 117.542 -3.284 RESID 32 (R): HA 4.147 4.147 4.376 -0.229 RESID 32 (R): C 176.757 176.757 176.719 0.038 RESID 32 (R): CA 56.250 56.250 55.923 0.327 RESID 32 (R): CB 30.744 30.744 30.651 0.093 RESID 32 (R): H 6.854 6.854 7.548 -0.694 RESID 33 (L): N 123.008 123.008 122.157 0.851 RESID 33 (L): HA 4.202 4.202 4.273 -0.071 RESID 33 (L): C 176.412 176.412 177.048 -0.636 RESID 33 (L): CA 54.249 54.249 55.807 -1.558 RESID 33 (L): CB 41.739 41.739 42.456 -0.717 RESID 33 (L): H 7.501 7.501 7.442 0.059 RESID 34 (K): N 127.383 127.383 119.865 7.518 RESID 34 (K): HA 3.874 3.874 4.498 -0.624 RESID 34 (K): C 176.412 176.412 176.733 -0.321 RESID 34 (K): CA 58.242 58.242 55.400 2.842 RESID 34 (K): CB 31.746 31.746 34.169 -2.422 RESID 34 (K): H 8.341 8.341 8.101 0.240 RESID 35 (G): N 111.524 111.524 107.831 3.693 RESID 35 (G): C 175.715 175.715 172.878 2.837 RESID 35 (G): CA 45.488 45.488 45.505 -0.017 RESID 35 (G): H 8.509 8.509 8.537 -0.028 RESID 36 (V): N 122.461 122.461 118.350 4.111 RESID 36 (V): HA 3.874 3.874 4.701 -0.827 RESID 36 (V): C 175.032 175.032 174.002 1.030 RESID 36 (V): CA 63.757 63.757 60.136 3.621 RESID 36 (V): CB 31.250 31.250 33.537 -2.287 RESID 36 (V): H 7.892 7.892 7.521 0.371 RESID 37 (A): N 131.758 131.758 130.385 1.373 RESID 37 (A): HA 4.365 4.365 4.738 -0.373 RESID 37 (A): C 177.619 177.619 176.887 0.732 RESID 37 (A): CA 53.246 53.246 52.221 1.025 RESID 37 (A): CB 20.722 20.722 21.276 -0.554 RESID 37 (A): H 9.042 9.042 9.115 -0.073 RESID 38 (E): N 114.258 114.258 117.637 -3.379 RESID 38 (E): HA 4.501 4.501 4.508 -0.007 RESID 38 (E): C 173.651 173.651 173.798 -0.147 RESID 38 (E): CA 55.577 55.577 56.816 -1.239 RESID 38 (E): CB 33.666 33.666 33.837 -0.171 RESID 38 (E): H 7.555 7.555 7.807 -0.252 RESID 39 (A): N 125.742 125.742 126.293 -0.551 RESID 39 (A): HA 5.101 5.101 5.071 0.030 RESID 39 (A): C 175.033 175.033 175.722 -0.689 RESID 39 (A): CA 51.280 51.280 51.863 -0.583 RESID 39 (A): CB 23.237 23.237 22.015 1.222 RESID 39 (A): H 9.014 9.014 8.536 0.478 RESID 40 (S): N 113.711 113.711 114.644 -0.933 RESID 40 (S): HA 4.855 4.855 4.748 0.107 RESID 40 (S): C 173.824 173.824 172.343 1.481 RESID 40 (S): CA 56.254 56.254 58.120 -1.866 RESID 40 (S): CB 65.255 65.255 66.239 -0.984 RESID 40 (S): H 8.481 8.481 8.627 -0.146 RESID 41 (V): N 129.570 129.570 120.294 9.276 RESID 41 (V): C 175.204 175.204 175.433 -0.229 RESID 41 (V): CA 60.265 60.265 60.648 -0.383 RESID 41 (V): CB 33.743 33.743 33.311 0.432 RESID 41 (V): H 10.164 10.164 8.335 1.829 RESID 42 (T): N 123.008 123.008 124.366 -1.358 RESID 42 (T): HA 4.392 4.392 4.568 -0.176 RESID 42 (T): C 175.030 175.030 175.132 -0.102 RESID 42 (T): CA 60.760 60.760 61.392 -0.632 RESID 42 (T): CB 69.255 69.255 68.840 0.415 RESID 42 (T): H 8.453 8.453 8.747 -0.294 RESID 43 (V): N 128.476 128.476 127.271 1.205 RESID 43 (V): HA 3.302 3.302 3.652 -0.350 RESID 43 (V): C 176.067 176.067 177.825 -1.758 RESID 43 (V): CA 63.268 63.268 65.079 -1.811 RESID 43 (V): CB 32.227 32.227 31.524 0.703 RESID 43 (V): H 8.789 8.789 8.585 0.204 RESID 44 (A): N 119.180 119.180 120.826 -1.646 RESID 44 (A): HA 3.984 3.984 4.114 -0.130 RESID 44 (A): C 179.167 179.167 178.326 0.841 RESID 44 (A): CA 55.225 55.225 54.453 0.771 RESID 44 (A): CB 18.995 18.995 18.663 0.332 RESID 44 (A): H 8.509 8.509 8.498 0.011 RESID 45 (T): N 135.586 135.586 106.787 28.799 RESID 45 (T): HA 4.338 4.338 4.401 -0.063 RESID 45 (T): C 176.237 176.237 175.262 0.975 RESID 45 (T): CA 60.254 60.254 61.269 -1.015 RESID 45 (T): CB 70.261 70.261 71.399 -1.138 RESID 45 (T): H 6.713 6.713 7.532 -0.819 RESID 46 (G): N 110.977 110.977 112.057 -1.080 RESID 46 (G): C 172.096 172.096 173.666 -1.570 RESID 46 (G): CA 46.225 46.225 45.476 0.749 RESID 46 (G): H 7.835 7.835 7.963 -0.128 RESID 47 (R): N 118.086 118.086 118.105 -0.019 RESID 47 (R): C 175.032 175.032 174.707 0.325 RESID 47 (R): CA 56.250 56.250 55.152 1.098 RESID 47 (R): CB 31.739 31.739 33.206 -1.468 RESID 47 (R): H 7.303 7.303 7.995 -0.692 RESID 48 (L): N 129.023 129.023 119.011 10.012 RESID 48 (L): HA 5.019 5.019 5.155 -0.136 RESID 48 (L): C 175.033 175.033 175.097 -0.064 RESID 48 (L): CA 53.250 53.250 53.756 -0.506 RESID 48 (L): CB 45.081 45.081 47.207 -2.126 RESID 48 (L): H 8.986 8.986 8.718 0.268 RESID 49 (T): N 123.008 123.008 117.827 5.181 RESID 49 (T): HA 4.964 4.964 5.304 -0.340 RESID 49 (T): C 173.475 173.475 172.848 0.627 RESID 49 (T): CA 61.752 61.752 62.057 -0.305 RESID 49 (T): CB 69.756 69.756 70.979 -1.223 RESID 49 (T): H 9.154 9.154 8.568 0.586 RESID 50 (V): N 125.195 125.195 126.269 -1.074 RESID 50 (V): HA 5.182 5.182 4.917 0.265 RESID 50 (V): C 172.614 172.614 173.367 -0.753 RESID 50 (V): CA 58.762 58.762 60.973 -2.211 RESID 50 (V): CB 35.452 35.452 36.627 -1.175 RESID 50 (V): H 9.071 9.071 9.373 -0.302 RESID 51 (T): N 124.648 124.648 124.707 -0.059 RESID 51 (T): HA 5.782 5.782 5.120 0.662 RESID 51 (T): C 174.684 174.684 173.158 1.526 RESID 51 (T): CA 61.248 61.248 61.148 0.100 RESID 51 (T): CB 70.265 70.265 70.007 0.258 RESID 51 (T): H 8.930 8.930 8.948 -0.018 RESID 52 (Y): N 124.648 124.648 123.182 1.466 RESID 52 (Y): HA 5.291 5.291 5.255 0.036 RESID 52 (Y): C 171.408 171.408 172.947 -1.539 RESID 52 (Y): CA 55.245 55.245 55.372 -0.127 RESID 52 (Y): CB 41.754 41.754 40.944 0.810 RESID 52 (Y): H 9.603 9.603 7.863 1.740 RESID 53 (D): N 119.180 119.180 121.246 -2.066 RESID 53 (D): HA 4.965 4.965 5.211 -0.246 RESID 53 (D): CA 50.009 50.009 50.531 -0.522 RESID 53 (D): CB 41.558 41.558 42.781 -1.223 RESID 53 (D): H 8.481 8.481 8.466 0.015 RESID 54 (P): HA 5.373 5.373 4.727 0.646 RESID 54 (P): C 178.311 178.311 176.671 1.640 RESID 54 (P): CA 63.263 63.263 64.419 -1.156 RESID 54 (P): CB 32.243 32.243 31.789 0.454 RESID 55 (K): N 116.992 116.992 116.290 0.702 RESID 55 (K): HA 4.120 4.120 4.379 -0.259 RESID 55 (K): C 177.802 177.802 177.788 0.014 RESID 55 (K): CA 57.726 57.726 56.894 0.832 RESID 55 (K): CB 31.865 31.865 33.893 -2.028 RESID 55 (K): H 8.284 8.284 7.883 0.401 RESID 56 (Q): N 115.352 115.352 118.678 -3.326 RESID 56 (Q): HA 4.311 4.311 4.218 0.093 RESID 56 (Q): C 175.031 175.031 176.839 -1.808 RESID 56 (Q): CA 56.756 56.756 58.187 -1.431 RESID 56 (Q): CB 33.752 33.752 29.718 4.034 RESID 56 (Q): H 7.864 7.864 8.592 -0.728 RESID 57 (V): N 120.273 120.273 110.849 9.424 RESID 57 (V): HA 4.393 4.393 4.592 -0.199 RESID 57 (V): C 170.718 170.718 173.835 -3.117 RESID 57 (V): CA 59.772 59.772 60.030 -0.258 RESID 57 (V): CB 34.228 34.228 34.689 -0.461 RESID 57 (V): H 8.172 8.172 8.039 0.133 RESID 58 (S): N 116.992 116.992 114.676 2.316 RESID 58 (S): C 175.377 175.377 174.531 0.846 RESID 58 (S): CA 55.251 55.251 56.879 -1.628 RESID 58 (S): CB 66.750 66.750 64.393 2.357 RESID 58 (S): H 7.611 7.611 7.717 -0.106 RESID 59 (E): N 120.820 120.820 122.708 -1.888 RESID 59 (E): HA 3.358 3.358 3.946 -0.588 RESID 59 (E): C 178.308 178.308 178.407 -0.099 RESID 59 (E): CA 59.743 59.743 59.311 0.432 RESID 59 (E): CB 29.240 29.240 28.339 0.901 RESID 59 (E): H 8.930 8.930 8.815 0.115 RESID 60 (I): N 118.086 118.086 119.549 -1.463 RESID 60 (I): HA 3.738 3.738 3.698 0.040 RESID 60 (I): C 177.448 177.448 178.164 -0.716 RESID 60 (I): CA 63.749 63.749 64.081 -0.332 RESID 60 (I): CB 37.515 37.515 36.474 1.041 RESID 60 (I): H 7.583 7.583 8.087 -0.504 RESID 61 (T): N 119.727 119.727 115.140 4.587 RESID 61 (T): HA 3.766 3.766 3.915 -0.149 RESID 61 (T): C 177.104 177.104 175.442 1.662 RESID 61 (T): CA 66.264 66.264 67.000 -0.736 RESID 61 (T): CB 68.245 68.245 68.565 -0.320 RESID 61 (T): H 7.471 7.471 7.943 -0.472 RESID 62 (I): N 121.367 121.367 118.874 2.493 RESID 62 (I): HA 3.031 3.031 4.188 -1.157 RESID 62 (I): C 176.756 176.756 175.732 1.024 RESID 62 (I): CA 65.760 65.760 61.474 4.286 RESID 62 (I): CB 38.251 38.251 39.315 -1.064 RESID 62 (I): H 7.259 7.259 8.147 -0.888 RESID 63 (Q): N 117.539 117.539 121.624 -4.085 RESID 63 (Q): HA 3.602 3.602 3.884 -0.282 RESID 63 (Q): C 179.172 179.172 177.768 1.404 RESID 63 (Q): CA 59.755 59.755 60.279 -0.524 RESID 63 (Q): CB 27.734 27.734 28.537 -0.803 RESID 63 (Q): H 7.976 7.976 8.631 -0.655 RESID 64 (E): N 119.180 119.180 118.418 0.762 RESID 64 (E): HA 3.874 3.874 4.072 -0.198 RESID 64 (E): C 179.866 179.866 179.461 0.405 RESID 64 (E): CA 59.259 59.259 59.059 0.199 RESID 64 (E): CB 29.700 29.700 29.133 0.568 RESID 64 (E): H 8.622 8.622 7.691 0.931 RESID 65 (R): N 119.727 119.727 118.782 0.945 RESID 65 (R): HA 4.093 4.093 4.176 -0.083 RESID 65 (R): C 178.310 178.310 178.709 -0.399 RESID 65 (R): CA 57.256 57.256 58.891 -1.635 RESID 65 (R): CB 28.748 28.748 30.188 -1.440 RESID 65 (R): H 7.891 7.891 8.258 -0.366 RESID 66 (I): N 118.086 118.086 119.500 -1.414 RESID 66 (I): HA 3.547 3.547 3.963 -0.416 RESID 66 (I): C 178.311 178.311 177.163 1.148 RESID 66 (I): CA 64.745 64.745 64.608 0.137 RESID 66 (I): CB 37.681 37.681 38.480 -0.799 RESID 66 (I): H 7.443 7.443 7.707 -0.264 RESID 67 (A): N 121.914 121.914 122.392 -0.478 RESID 67 (A): HA 4.529 4.529 4.458 0.071 RESID 67 (A): C 182.626 182.626 178.940 3.686 RESID 67 (A): CA 54.250 54.250 54.612 -0.362 RESID 67 (A): CB 17.735 17.735 18.802 -1.067 RESID 67 (A): H 8.116 8.116 8.478 -0.362 RESID 68 (A): N 121.367 121.367 119.365 2.002 RESID 68 (A): HA 4.012 4.012 4.251 -0.239 RESID 68 (A): C 179.690 179.690 178.952 0.738 RESID 68 (A): CA 54.259 54.259 53.908 0.351 RESID 68 (A): CB 18.221 18.221 18.870 -0.649 RESID 68 (A): H 7.948 7.948 7.730 0.218 RESID 69 (L): N 116.445 116.445 116.640 -0.195 RESID 69 (L): HA 4.147 4.147 4.309 -0.162 RESID 69 (L): C 176.931 176.931 177.098 -0.167 RESID 69 (L): CA 55.245 55.245 54.648 0.597 RESID 69 (L): CB 43.241 43.241 42.374 0.867 RESID 69 (L): H 7.247 7.247 7.635 -0.388 RESID 70 (G): N 103.867 103.867 104.572 -0.705 RESID 70 (G): C 173.651 173.651 173.260 0.391 RESID 70 (G): CA 44.472 44.472 44.352 0.120 RESID 70 (G): H 7.668 7.668 7.496 0.172 RESID 71 (Y): N 119.180 119.180 117.305 1.875 RESID 71 (Y): C 174.513 174.513 174.050 0.463 RESID 71 (Y): CA 57.020 57.020 56.156 0.864 RESID 71 (Y): CB 39.502 39.502 41.616 -2.114 RESID 71 (Y): H 6.798 6.798 7.946 -1.148 RESID 72 (T): N 109.883 109.883 114.108 -4.225 RESID 72 (T): C 173.998 173.998 173.503 0.495 RESID 72 (T): CA 60.249 60.249 61.712 -1.464 RESID 72 (T): CB 71.254 71.254 70.677 0.577 RESID 72 (T): H 8.144 8.144 8.492 -0.348 RESID 73 (L): N 122.461 122.461 121.266 1.195 RESID 73 (L): HA 5.046 5.046 4.761 0.285 RESID 73 (L): C 174.168 174.168 175.834 -1.666 RESID 73 (L): CA 53.252 53.252 53.419 -0.168 RESID 73 (L): CB 43.743 43.743 43.605 0.138 RESID 73 (L): H 8.397 8.397 8.483 -0.086 RESID 74 (A): N 125.195 125.195 123.732 1.463 RESID 74 (A): HA 4.338 4.338 4.657 -0.319 RESID 74 (A): C 176.931 176.931 175.822 1.109 RESID 74 (A): CA 55.254 55.254 52.293 2.961 RESID 74 (A): CB 18.225 18.225 20.622 -2.397 RESID 74 (A): H 8.200 8.200 8.619 -0.419 RESID 75 (E): N 120.820 120.820 123.867 -3.047 RESID 75 (E): HA 4.474 4.474 4.746 -0.272 RESID 75 (E): CA 54.458 54.458 52.139 2.319 RESID 75 (E): CB 29.591 29.591 30.367 -0.776 RESID 75 (E): H 8.397 8.397 8.686 -0.289 N HA C CA CB H RESID 8 (K): 1.783 -0.158 -1.003 -0.393 0.186 0.526 RESID 9 (T): 1.581 1.063 -0.019 -0.575 1.375 0.159 RESID 10 (Q): 2.263 ----- 0.220 -0.548 2.908 0.747 RESID 11 (Q): 2.749 0.280 1.726 -0.981 -1.467 -0.056 RESID 12 (M): 4.807 ----- 0.291 -0.943 1.387 0.285 RESID 13 (Q): 4.468 ----- 0.500 -0.066 -2.229 0.411 RESID 14 (V): 6.862 ----- 2.750 -0.061 -2.241 0.589 RESID 15 (G): 3.998 ----- -0.271 -0.693 ----- 0.335 RESID 16 (G): -4.647 ----- 0.827 -1.150 ----- -0.366 RESID 17 (M): -0.615 ----- 1.741 1.109 1.792 0.510 RESID 18 (R): 9.302 ----- -0.683 0.618 2.909 2.982 RESID 19 (C): -5.056 ----- ----- -2.299 1.712 0.222 RESID 20 (A): ----- ----- ----- -4.032 0.297 ----- RESID 21 (A): -1.649 -0.043 1.086 0.180 0.141 ----- RESID 22 (C): 4.229 -0.662 1.596 2.494 1.333 0.055 RESID 23 (A): -3.279 -0.244 0.063 0.296 0.712 -1.506 RESID 24 (S): -1.511 0.039 0.075 -1.081 -0.010 -0.090 RESID 25 (S): -1.782 -0.682 1.079 0.469 -0.350 0.443 RESID 26 (I): 0.153 -0.399 -0.888 1.583 0.650 0.176 RESID 27 (E): -2.728 -0.515 -0.002 1.317 0.175 0.063 RESID 28 (R): -4.128 -0.074 1.080 -0.068 0.529 0.117 RESID 29 (A): -1.750 -0.261 2.392 0.827 -0.101 -0.011 RESID 30 (L): -4.936 -0.015 -0.174 -0.768 -0.123 0.363 RESID 31 (E): 1.057 -0.362 0.184 0.256 -0.028 -0.380 RESID 32 (R): -3.284 -0.229 0.038 0.327 0.093 -0.694 RESID 33 (L): 0.851 -0.071 -0.636 -1.558 -0.717 0.059 RESID 34 (K): 7.518 -0.624 -0.321 2.842 -2.422 0.240 RESID 35 (G): 3.693 ----- 2.837 -0.017 ----- -0.028 RESID 36 (V): 4.111 -0.827 1.030 3.621 -2.287 0.371 RESID 37 (A): 1.373 -0.373 0.732 1.025 -0.554 -0.073 RESID 38 (E): -3.379 -0.007 -0.147 -1.239 -0.171 -0.252 RESID 39 (A): -0.551 0.030 -0.689 -0.583 1.222 0.478 RESID 40 (S): -0.933 0.107 1.481 -1.866 -0.984 -0.146 RESID 41 (V): 9.276 ----- -0.229 -0.383 0.432 1.829 RESID 42 (T): -1.358 -0.176 -0.102 -0.632 0.415 -0.294 RESID 43 (V): 1.205 -0.350 -1.758 -1.811 0.703 0.204 RESID 44 (A): -1.646 -0.130 0.841 0.771 0.332 0.011 RESID 45 (T): 28.799 -0.063 0.975 -1.015 -1.138 -0.819 RESID 46 (G): -1.080 ----- -1.570 0.749 ----- -0.128 RESID 47 (R): -0.019 ----- 0.325 1.098 -1.468 -0.692 RESID 48 (L): 10.012 -0.136 -0.064 -0.506 -2.126 0.268 RESID 49 (T): 5.181 -0.340 0.627 -0.305 -1.223 0.586 RESID 50 (V): -1.074 0.265 -0.753 -2.211 -1.175 -0.302 RESID 51 (T): -0.059 0.662 1.526 0.100 0.258 -0.018 RESID 52 (Y): 1.466 0.036 -1.539 -0.127 0.810 1.740 RESID 53 (D): -2.066 -0.246 ----- -0.522 -1.223 0.015 RESID 54 (P): ----- 0.646 1.640 -1.156 0.454 ----- RESID 55 (K): 0.702 -0.259 0.014 0.832 -2.028 0.401 RESID 56 (Q): -3.326 0.093 -1.808 -1.431 4.034 -0.728 RESID 57 (V): 9.424 -0.199 -3.117 -0.258 -0.461 0.133 RESID 58 (S): 2.316 ----- 0.846 -1.628 2.357 -0.106 RESID 59 (E): -1.888 -0.588 -0.099 0.432 0.901 0.115 RESID 60 (I): -1.463 0.040 -0.716 -0.332 1.041 -0.504 RESID 61 (T): 4.587 -0.149 1.662 -0.736 -0.320 -0.472 RESID 62 (I): 2.493 -1.157 1.024 4.286 -1.064 -0.888 RESID 63 (Q): -4.085 -0.282 1.404 -0.524 -0.803 -0.655 RESID 64 (E): 0.762 -0.198 0.405 0.199 0.568 0.931 RESID 65 (R): 0.945 -0.083 -0.399 -1.635 -1.440 -0.366 RESID 66 (I): -1.414 -0.416 1.148 0.137 -0.799 -0.264 RESID 67 (A): -0.478 0.071 3.686 -0.362 -1.067 -0.362 RESID 68 (A): 2.002 -0.239 0.738 0.351 -0.649 0.218 RESID 69 (L): -0.195 -0.162 -0.167 0.597 0.867 -0.388 RESID 70 (G): -0.705 ----- 0.391 0.120 ----- 0.172 RESID 71 (Y): 1.875 ----- 0.463 0.864 -2.114 -1.148 RESID 72 (T): -4.225 ----- 0.495 -1.464 0.577 -0.348 RESID 73 (L): 1.195 0.285 -1.666 -0.168 0.138 -0.086 RESID 74 (A): 1.463 -0.319 1.109 2.961 -2.397 -0.419 RESID 75 (E): -3.047 -0.272 ----- 2.319 -0.776 -0.289 DATA CS_STAT_INFO N RMS: 5.071 ppm Count: 67 Average Difference: -1.175 +/- 4.971 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 51 Average Difference: 0.151 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.228 ppm Count: 65 Average Difference: -0.350 +/- 1.187 ppm DATA CS_STAT_INFO CA RMS: 1.385 ppm Count: 69 Average Difference: 0.068 +/- 1.393 ppm DATA CS_STAT_INFO CB RMS: 1.357 ppm Count: 64 Average Difference: 0.063 +/- 1.366 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 66 Average Difference: -0.038 +/- 0.662 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 7 (L): N 119.727 119.727 117.583 2.144 RESID 7 (L): HA 4.338 4.338 4.671 -0.333 RESID 7 (L): C 176.410 176.410 176.309 0.101 RESID 7 (L): CA 54.010 54.010 54.809 -0.799 RESID 7 (L): CB 43.226 43.226 42.282 0.944 RESID 7 (L): H 7.919 7.919 8.427 -0.508 RESID 8 (K): N 123.008 123.008 121.557 1.451 RESID 8 (K): HA 4.365 4.365 4.617 -0.252 RESID 8 (K): C 174.512 174.512 174.747 -0.235 RESID 8 (K): CA 54.741 54.741 54.755 -0.014 RESID 8 (K): CB 35.723 35.723 35.749 -0.026 RESID 8 (K): H 8.650 8.650 8.391 0.259 RESID 9 (T): N 120.273 120.273 117.963 2.310 RESID 9 (T): HA 5.372 5.372 5.166 0.206 RESID 9 (T): C 174.170 174.170 174.272 -0.102 RESID 9 (T): CA 61.756 61.756 61.558 0.198 RESID 9 (T): CB 70.757 70.757 69.944 0.813 RESID 9 (T): H 8.481 8.481 8.328 0.153 RESID 10 (Q): N 126.836 126.836 121.159 5.677 RESID 10 (Q): C 173.651 173.651 173.286 0.365 RESID 10 (Q): CA 54.236 54.236 54.914 -0.678 RESID 10 (Q): CB 34.484 34.484 31.245 3.239 RESID 10 (Q): H 9.295 9.295 8.878 0.417 RESID 11 (Q): N 121.367 121.367 123.709 -2.342 RESID 11 (Q): HA 5.646 5.646 5.536 0.110 RESID 11 (Q): C 176.069 176.069 175.008 1.061 RESID 11 (Q): CA 53.760 53.760 54.517 -0.757 RESID 11 (Q): CB 31.237 31.237 31.540 -0.303 RESID 11 (Q): H 8.425 8.425 8.640 -0.215 RESID 12 (M): N 120.273 120.273 122.209 -1.936 RESID 12 (M): C 173.824 173.824 173.756 0.068 RESID 12 (M): CA 54.598 54.598 53.497 1.101 RESID 12 (M): CB 37.258 37.258 36.555 0.703 RESID 12 (M): H 9.294 9.294 9.026 0.268 RESID 13 (Q): N 122.461 122.461 121.381 1.080 RESID 13 (Q): C 174.863 174.863 173.997 0.866 RESID 13 (Q): CA 54.753 54.753 55.141 -0.388 RESID 13 (Q): CB 30.243 30.243 31.142 -0.899 RESID 13 (Q): H 8.790 8.790 8.854 -0.064 RESID 14 (V): N 126.289 126.289 127.864 -1.575 RESID 14 (V): C 176.586 176.586 174.555 2.031 RESID 14 (V): CA 61.255 61.255 59.212 2.043 RESID 14 (V): CB 33.467 33.467 34.492 -1.025 RESID 14 (V): H 8.930 8.930 8.724 0.206 RESID 15 (G): N 117.539 117.539 114.825 2.714 RESID 15 (G): C 173.997 173.997 174.136 -0.139 RESID 15 (G): CA 44.245 44.245 44.564 -0.319 RESID 15 (G): H 9.351 9.351 8.725 0.626 RESID 16 (G): N 107.149 107.149 113.289 -6.140 RESID 16 (G): C 176.067 176.067 174.750 1.317 RESID 16 (G): CA 45.256 45.256 45.971 -0.715 RESID 16 (G): H 8.284 8.284 8.318 -0.034 RESID 17 (M): N 118.633 118.633 117.213 1.420 RESID 17 (M): C 177.102 177.102 176.228 0.874 RESID 17 (M): CA 57.740 57.740 56.807 0.933 RESID 17 (M): CB 34.243 34.243 31.796 2.447 RESID 17 (M): H 8.509 8.509 7.627 0.882 RESID 18 (R): N 126.836 126.836 116.414 10.422 RESID 18 (R): C 175.032 175.032 175.984 -0.952 RESID 18 (R): CA 57.239 57.239 56.020 1.220 RESID 18 (R): CB 32.744 32.744 28.180 4.564 RESID 18 (R): H 10.782 10.782 7.822 2.960 RESID 19 (C): N 114.805 114.805 119.672 -4.867 RESID 19 (C): CA 56.217 56.217 58.044 -1.827 RESID 19 (C): CB 30.413 30.413 30.043 0.370 RESID 19 (C): H 8.425 8.425 7.691 0.734 RESID 20 (A): CA 51.257 51.257 54.118 -2.861 RESID 20 (A): CB 19.247 19.247 18.344 0.903 RESID 21 (A): N 118.906 118.906 119.161 -0.255 RESID 21 (A): HA 4.147 4.147 4.328 -0.181 RESID 21 (A): C 180.553 180.553 177.705 2.848 RESID 21 (A): CA 54.756 54.756 52.113 2.643 RESID 21 (A): CB 18.233 18.233 19.596 -1.363 RESID 22 (C): N 121.914 121.914 117.452 4.462 RESID 22 (C): HA 3.821 3.821 4.823 -1.002 RESID 22 (C): C 177.966 177.966 177.004 0.962 RESID 22 (C): CA 64.748 64.748 59.469 5.279 RESID 22 (C): CB 29.245 29.245 29.976 -0.731 RESID 22 (C): H 7.640 7.640 8.181 -0.541 RESID 23 (A): N 119.180 119.180 124.421 -5.241 RESID 23 (A): HA 3.603 3.603 3.962 -0.359 RESID 23 (A): C 179.173 179.173 178.754 0.419 RESID 23 (A): CA 55.258 55.258 55.071 0.187 RESID 23 (A): CB 18.741 18.741 18.261 0.480 RESID 23 (A): H 6.629 6.629 7.604 -0.975 RESID 24 (S): N 112.618 112.618 112.897 -0.279 RESID 24 (S): HA 4.147 4.147 4.133 0.014 RESID 24 (S): C 176.764 176.764 176.685 0.079 RESID 24 (S): CA 61.259 61.259 62.088 -0.829 RESID 24 (S): CB 62.754 62.754 62.706 0.048 RESID 24 (S): H 7.752 7.752 8.764 -1.012 RESID 25 (S): N 116.992 116.992 117.729 -0.737 RESID 25 (S): HA 3.521 3.521 4.287 -0.766 RESID 25 (S): C 177.448 177.448 176.319 1.129 RESID 25 (S): CA 61.870 61.870 61.369 0.501 RESID 25 (S): CB 62.751 62.751 63.163 -0.412 RESID 25 (S): H 7.989 7.989 8.002 -0.013 RESID 26 (I): N 122.461 122.461 122.717 -0.256 RESID 26 (I): HA 3.330 3.330 4.053 -0.723 RESID 26 (I): C 176.930 176.930 178.003 -1.073 RESID 26 (I): CA 66.255 66.255 61.946 4.309 RESID 26 (I): CB 38.237 38.237 36.865 1.372 RESID 26 (I): H 7.583 7.583 7.567 0.016 RESID 27 (E): N 116.992 116.992 121.191 -4.199 RESID 27 (E): HA 3.466 3.466 4.014 -0.548 RESID 27 (E): C 178.916 178.916 179.334 -0.418 RESID 27 (E): CA 60.753 60.753 59.667 1.086 RESID 27 (E): CB 29.707 29.707 29.723 -0.016 RESID 27 (E): H 8.004 8.004 8.668 -0.664 RESID 28 (R): N 114.805 114.805 120.048 -5.243 RESID 28 (R): HA 3.956 3.956 4.102 -0.146 RESID 28 (R): C 179.517 179.517 178.315 1.202 RESID 28 (R): CA 58.752 58.752 58.230 0.522 RESID 28 (R): CB 30.746 30.746 29.842 0.904 RESID 28 (R): H 8.256 8.256 8.048 0.208 RESID 29 (A): N 118.633 118.633 122.092 -3.459 RESID 29 (A): HA 3.957 3.957 4.152 -0.195 RESID 29 (A): C 181.073 181.073 179.198 1.875 RESID 29 (A): CA 54.749 54.749 54.450 0.299 RESID 29 (A): CB 18.729 18.729 18.046 0.683 RESID 29 (A): H 7.555 7.555 7.690 -0.135 RESID 30 (L): N 115.899 115.899 119.636 -3.737 RESID 30 (L): HA 3.984 3.984 3.985 -0.001 RESID 30 (L): C 178.658 178.658 178.804 -0.146 RESID 30 (L): CA 57.221 57.221 58.087 -0.866 RESID 30 (L): CB 41.248 41.248 41.347 -0.099 RESID 30 (L): H 7.976 7.976 7.699 0.277 RESID 31 (E): N 115.899 115.899 114.508 1.391 RESID 31 (E): HA 3.738 3.738 4.172 -0.434 RESID 31 (E): C 177.793 177.793 177.607 0.186 RESID 31 (E): CA 58.727 58.727 58.166 0.561 RESID 31 (E): CB 29.241 29.241 29.213 0.028 RESID 31 (E): H 8.116 8.116 8.003 0.113 RESID 32 (R): N 114.258 114.258 117.787 -3.529 RESID 32 (R): HA 4.147 4.147 4.347 -0.200 RESID 32 (R): C 176.757 176.757 176.680 0.077 RESID 32 (R): CA 56.250 56.250 55.373 0.877 RESID 32 (R): CB 30.744 30.744 30.425 0.319 RESID 32 (R): H 6.854 6.854 7.755 -0.901 RESID 33 (L): N 123.008 123.008 120.523 2.485 RESID 33 (L): HA 4.202 4.202 4.256 -0.054 RESID 33 (L): C 176.412 176.412 175.991 0.421 RESID 33 (L): CA 54.249 54.249 54.955 -0.705 RESID 33 (L): CB 41.739 41.739 42.348 -0.609 RESID 33 (L): H 7.501 7.501 7.473 0.028 RESID 34 (K): N 127.383 127.383 119.787 7.596 RESID 34 (K): HA 3.874 3.874 4.483 -0.609 RESID 34 (K): C 176.412 176.412 176.080 0.332 RESID 34 (K): CA 58.242 58.242 55.931 2.311 RESID 34 (K): CB 31.746 31.746 34.181 -2.435 RESID 34 (K): H 8.341 8.341 8.428 -0.087 RESID 35 (G): N 111.524 111.524 110.244 1.280 RESID 35 (G): C 175.715 175.715 173.338 2.377 RESID 35 (G): CA 45.488 45.488 44.772 0.716 RESID 35 (G): H 8.509 8.509 8.610 -0.101 RESID 36 (V): N 122.461 122.461 118.111 4.350 RESID 36 (V): HA 3.874 3.874 4.243 -0.369 RESID 36 (V): C 175.032 175.032 174.565 0.467 RESID 36 (V): CA 63.757 63.757 60.457 3.300 RESID 36 (V): CB 31.250 31.250 33.953 -2.703 RESID 36 (V): H 7.892 7.892 7.444 0.448 RESID 37 (A): N 131.758 131.758 128.848 2.910 RESID 37 (A): HA 4.365 4.365 4.599 -0.234 RESID 37 (A): C 177.619 177.619 177.193 0.426 RESID 37 (A): CA 53.246 53.246 52.790 0.456 RESID 37 (A): CB 20.722 20.722 20.982 -0.260 RESID 37 (A): H 9.042 9.042 8.826 0.216 RESID 38 (E): N 114.258 114.258 115.528 -1.270 RESID 38 (E): HA 4.501 4.501 4.576 -0.075 RESID 38 (E): C 173.651 173.651 174.240 -0.589 RESID 38 (E): CA 55.577 55.577 55.808 -0.231 RESID 38 (E): CB 33.666 33.666 33.931 -0.265 RESID 38 (E): H 7.555 7.555 8.043 -0.488 RESID 39 (A): N 125.742 125.742 125.030 0.712 RESID 39 (A): HA 5.101 5.101 5.187 -0.086 RESID 39 (A): C 175.033 175.033 176.122 -1.089 RESID 39 (A): CA 51.280 51.280 51.672 -0.392 RESID 39 (A): CB 23.237 23.237 21.954 1.282 RESID 39 (A): H 9.014 9.014 8.484 0.530 RESID 40 (S): N 113.711 113.711 120.065 -6.354 RESID 40 (S): HA 4.855 4.855 5.359 -0.504 RESID 40 (S): C 173.824 173.824 173.988 -0.164 RESID 40 (S): CA 56.254 56.254 57.204 -0.950 RESID 40 (S): CB 65.255 65.255 66.086 -0.831 RESID 40 (S): H 8.481 8.481 9.043 -0.562 RESID 41 (V): N 129.570 129.570 122.696 6.874 RESID 41 (V): C 175.204 175.204 175.961 -0.757 RESID 41 (V): CA 60.265 60.265 60.655 -0.390 RESID 41 (V): CB 33.743 33.743 32.616 1.127 RESID 41 (V): H 10.164 10.164 9.150 1.014 RESID 42 (T): N 123.008 123.008 123.354 -0.346 RESID 42 (T): HA 4.392 4.392 4.619 -0.227 RESID 42 (T): C 175.030 175.030 174.745 0.285 RESID 42 (T): CA 60.760 60.760 61.382 -0.622 RESID 42 (T): CB 69.255 69.255 69.694 -0.439 RESID 42 (T): H 8.453 8.453 8.499 -0.046 RESID 43 (V): N 128.476 128.476 127.117 1.359 RESID 43 (V): HA 3.302 3.302 3.757 -0.455 RESID 43 (V): C 176.067 176.067 176.457 -0.390 RESID 43 (V): CA 63.268 63.268 64.942 -1.674 RESID 43 (V): CB 32.227 32.227 31.720 0.508 RESID 43 (V): H 8.789 8.789 8.732 0.057 RESID 44 (A): N 119.180 119.180 118.412 0.768 RESID 44 (A): HA 3.984 3.984 4.215 -0.231 RESID 44 (A): C 179.167 179.167 177.933 1.234 RESID 44 (A): CA 55.225 55.225 53.526 1.699 RESID 44 (A): CB 18.995 18.995 19.102 -0.107 RESID 44 (A): H 8.509 8.509 7.980 0.529 RESID 45 (T): N 135.586 135.586 106.544 29.042 RESID 45 (T): HA 4.338 4.338 4.381 -0.043 RESID 45 (T): C 176.237 176.237 175.436 0.801 RESID 45 (T): CA 60.254 60.254 61.788 -1.534 RESID 45 (T): CB 70.261 70.261 71.526 -1.265 RESID 45 (T): H 6.713 6.713 7.384 -0.671 RESID 46 (G): N 110.977 110.977 112.682 -1.705 RESID 46 (G): C 172.096 172.096 173.335 -1.239 RESID 46 (G): CA 46.225 46.225 45.605 0.619 RESID 46 (G): H 7.835 7.835 8.232 -0.397 RESID 47 (R): N 118.086 118.086 118.289 -0.203 RESID 47 (R): C 175.032 175.032 173.738 1.294 RESID 47 (R): CA 56.250 56.250 54.343 1.907 RESID 47 (R): CB 31.739 31.739 35.206 -3.467 RESID 47 (R): H 7.303 7.303 7.859 -0.556 RESID 48 (L): N 129.023 129.023 120.911 8.112 RESID 48 (L): HA 5.019 5.019 5.265 -0.246 RESID 48 (L): C 175.033 175.033 174.531 0.502 RESID 48 (L): CA 53.250 53.250 53.769 -0.519 RESID 48 (L): CB 45.081 45.081 47.246 -2.165 RESID 48 (L): H 8.986 8.986 8.749 0.237 RESID 49 (T): N 123.008 123.008 121.205 1.803 RESID 49 (T): HA 4.964 4.964 5.235 -0.271 RESID 49 (T): C 173.475 173.475 172.747 0.728 RESID 49 (T): CA 61.752 61.752 62.198 -0.446 RESID 49 (T): CB 69.756 69.756 70.064 -0.308 RESID 49 (T): H 9.154 9.154 8.572 0.582 RESID 50 (V): N 125.195 125.195 127.295 -2.100 RESID 50 (V): HA 5.182 5.182 4.920 0.262 RESID 50 (V): C 172.614 172.614 173.557 -0.943 RESID 50 (V): CA 58.762 58.762 59.646 -0.884 RESID 50 (V): CB 35.452 35.452 36.010 -0.558 RESID 50 (V): H 9.071 9.071 9.311 -0.240 RESID 51 (T): N 124.648 124.648 124.049 0.599 RESID 51 (T): HA 5.782 5.782 5.336 0.446 RESID 51 (T): C 174.684 174.684 173.354 1.330 RESID 51 (T): CA 61.248 61.248 60.887 0.361 RESID 51 (T): CB 70.265 70.265 70.511 -0.246 RESID 51 (T): H 8.930 8.930 8.759 0.171 RESID 52 (Y): N 124.648 124.648 121.870 2.778 RESID 52 (Y): HA 5.291 5.291 4.842 0.449 RESID 52 (Y): C 171.408 171.408 172.678 -1.270 RESID 52 (Y): CA 55.245 55.245 56.843 -1.598 RESID 52 (Y): CB 41.754 41.754 40.097 1.657 RESID 52 (Y): H 9.603 9.603 8.648 0.955 RESID 53 (D): N 119.180 119.180 121.470 -2.290 RESID 53 (D): HA 4.965 4.965 5.269 -0.304 RESID 53 (D): CA 50.009 50.009 50.280 -0.271 RESID 53 (D): CB 41.558 41.558 42.925 -1.367 RESID 53 (D): H 8.481 8.481 9.091 -0.610 RESID 54 (P): HA 5.373 5.373 5.082 0.291 RESID 54 (P): C 178.311 178.311 176.219 2.092 RESID 54 (P): CA 63.263 63.263 63.948 -0.685 RESID 54 (P): CB 32.243 32.243 31.650 0.593 RESID 55 (K): N 116.992 116.992 117.459 -0.467 RESID 55 (K): HA 4.120 4.120 4.491 -0.371 RESID 55 (K): C 177.802 177.802 177.757 0.045 RESID 55 (K): CA 57.726 57.726 56.565 1.161 RESID 55 (K): CB 31.865 31.865 34.116 -2.251 RESID 55 (K): H 8.284 8.284 7.852 0.432 RESID 56 (Q): N 115.352 115.352 118.514 -3.162 RESID 56 (Q): HA 4.311 4.311 4.262 0.049 RESID 56 (Q): C 175.031 175.031 176.789 -1.758 RESID 56 (Q): CA 56.756 56.756 58.436 -1.680 RESID 56 (Q): CB 33.752 33.752 30.209 3.543 RESID 56 (Q): H 7.864 7.864 8.584 -0.720 RESID 57 (V): N 120.273 120.273 110.404 9.869 RESID 57 (V): HA 4.393 4.393 4.576 -0.183 RESID 57 (V): C 170.718 170.718 173.379 -2.661 RESID 57 (V): CA 59.772 59.772 59.978 -0.206 RESID 57 (V): CB 34.228 34.228 34.751 -0.523 RESID 57 (V): H 8.172 8.172 7.991 0.181 RESID 58 (S): N 116.992 116.992 113.643 3.349 RESID 58 (S): C 175.377 175.377 175.506 -0.129 RESID 58 (S): CA 55.251 55.251 57.120 -1.869 RESID 58 (S): CB 66.750 66.750 65.755 0.995 RESID 58 (S): H 7.611 7.611 8.078 -0.467 RESID 59 (E): N 120.820 120.820 121.580 -0.760 RESID 59 (E): HA 3.358 3.358 4.020 -0.662 RESID 59 (E): C 178.308 178.308 178.392 -0.084 RESID 59 (E): CA 59.743 59.743 59.784 -0.041 RESID 59 (E): CB 29.240 29.240 29.043 0.197 RESID 59 (E): H 8.930 8.930 8.815 0.115 RESID 60 (I): N 118.086 118.086 119.458 -1.372 RESID 60 (I): HA 3.738 3.738 3.810 -0.072 RESID 60 (I): C 177.448 177.448 178.162 -0.714 RESID 60 (I): CA 63.749 63.749 63.724 0.025 RESID 60 (I): CB 37.515 37.515 36.666 0.849 RESID 60 (I): H 7.583 7.583 7.499 0.084 RESID 61 (T): N 119.727 119.727 114.167 5.560 RESID 61 (T): HA 3.766 3.766 4.035 -0.269 RESID 61 (T): C 177.104 177.104 174.936 2.168 RESID 61 (T): CA 66.264 66.264 66.364 -0.100 RESID 61 (T): CB 68.245 68.245 68.374 -0.128 RESID 61 (T): H 7.471 7.471 7.781 -0.310 RESID 62 (I): N 121.367 121.367 119.845 1.522 RESID 62 (I): HA 3.031 3.031 4.110 -1.079 RESID 62 (I): C 176.756 176.756 175.854 0.902 RESID 62 (I): CA 65.760 65.760 61.654 4.106 RESID 62 (I): CB 38.251 38.251 38.895 -0.644 RESID 62 (I): H 7.259 7.259 7.882 -0.623 RESID 63 (Q): N 117.539 117.539 120.788 -3.249 RESID 63 (Q): HA 3.602 3.602 3.870 -0.268 RESID 63 (Q): C 179.172 179.172 178.063 1.109 RESID 63 (Q): CA 59.755 59.755 60.320 -0.565 RESID 63 (Q): CB 27.734 27.734 28.643 -0.909 RESID 63 (Q): H 7.976 7.976 8.707 -0.731 RESID 64 (E): N 119.180 119.180 118.353 0.827 RESID 64 (E): HA 3.874 3.874 4.012 -0.138 RESID 64 (E): C 179.866 179.866 179.280 0.586 RESID 64 (E): CA 59.259 59.259 58.938 0.321 RESID 64 (E): CB 29.700 29.700 29.027 0.673 RESID 64 (E): H 8.622 8.622 7.734 0.888 RESID 65 (R): N 119.727 119.727 118.202 1.525 RESID 65 (R): HA 4.093 4.093 4.207 -0.114 RESID 65 (R): C 178.310 178.310 177.495 0.815 RESID 65 (R): CA 57.256 57.256 58.355 -1.099 RESID 65 (R): CB 28.748 28.748 30.355 -1.607 RESID 65 (R): H 7.891 7.891 8.123 -0.232 RESID 66 (I): N 118.086 118.086 118.197 -0.111 RESID 66 (I): HA 3.547 3.547 4.156 -0.609 RESID 66 (I): C 178.311 178.311 176.766 1.545 RESID 66 (I): CA 64.745 64.745 63.193 1.552 RESID 66 (I): CB 37.681 37.681 38.976 -1.295 RESID 66 (I): H 7.443 7.443 7.802 -0.359 RESID 67 (A): N 121.914 121.914 123.766 -1.852 RESID 67 (A): HA 4.529 4.529 4.537 -0.008 RESID 67 (A): C 182.626 182.626 180.098 2.528 RESID 67 (A): CA 54.250 54.250 54.895 -0.645 RESID 67 (A): CB 17.735 17.735 18.489 -0.754 RESID 67 (A): H 8.116 8.116 8.680 -0.564 RESID 68 (A): N 121.367 121.367 120.656 0.711 RESID 68 (A): HA 4.012 4.012 4.215 -0.203 RESID 68 (A): C 179.690 179.690 179.075 0.615 RESID 68 (A): CA 54.259 54.259 53.927 0.332 RESID 68 (A): CB 18.221 18.221 18.427 -0.206 RESID 68 (A): H 7.948 7.948 7.587 0.361 RESID 69 (L): N 116.445 116.445 116.384 0.061 RESID 69 (L): HA 4.147 4.147 4.159 -0.012 RESID 69 (L): C 176.931 176.931 177.479 -0.548 RESID 69 (L): CA 55.245 55.245 55.333 -0.088 RESID 69 (L): CB 43.241 43.241 41.350 1.891 RESID 69 (L): H 7.247 7.247 8.038 -0.791 RESID 70 (G): N 103.867 103.867 104.037 -0.170 RESID 70 (G): C 173.651 173.651 173.527 0.124 RESID 70 (G): CA 44.472 44.472 44.292 0.180 RESID 70 (G): H 7.668 7.668 7.418 0.250 RESID 71 (Y): N 119.180 119.180 117.733 1.447 RESID 71 (Y): C 174.513 174.513 174.119 0.394 RESID 71 (Y): CA 57.020 57.020 56.594 0.426 RESID 71 (Y): CB 39.502 39.502 40.928 -1.426 RESID 71 (Y): H 6.798 6.798 8.130 -1.332 RESID 72 (T): N 109.883 109.883 112.760 -2.877 RESID 72 (T): C 173.998 173.998 172.860 1.138 RESID 72 (T): CA 60.249 60.249 60.804 -0.555 RESID 72 (T): CB 71.254 71.254 70.269 0.985 RESID 72 (T): H 8.144 8.144 8.246 -0.102 RESID 73 (L): N 122.461 122.461 119.044 3.417 RESID 73 (L): HA 5.046 5.046 5.609 -0.563 RESID 73 (L): C 174.168 174.168 174.816 -0.648 RESID 73 (L): CA 53.252 53.252 53.225 0.027 RESID 73 (L): CB 43.743 43.743 46.609 -2.866 RESID 73 (L): H 8.397 8.397 8.463 -0.066 RESID 74 (A): N 125.195 125.195 121.964 3.231 RESID 74 (A): HA 4.338 4.338 4.546 -0.208 RESID 74 (A): C 176.931 176.931 174.793 2.138 RESID 74 (A): CA 55.254 55.254 52.000 3.254 RESID 74 (A): CB 18.225 18.225 21.757 -3.532 RESID 74 (A): H 8.200 8.200 8.999 -0.799 RESID 75 (E): N 120.820 120.820 123.923 -3.103 RESID 75 (E): HA 4.474 4.474 4.709 -0.235 RESID 75 (E): CA 54.458 54.458 52.344 2.114 RESID 75 (E): CB 29.591 29.591 31.840 -2.249 RESID 75 (E): H 8.397 8.397 8.575 -0.178 N HA C CA CB H RESID 8 (K): 1.451 -0.252 -0.235 -0.014 -0.026 0.259 RESID 9 (T): 2.310 0.206 -0.102 0.198 0.813 0.153 RESID 10 (Q): 5.677 ----- 0.365 -0.678 3.239 0.417 RESID 11 (Q): -2.342 0.110 1.061 -0.757 -0.303 -0.215 RESID 12 (M): -1.936 ----- 0.068 1.101 0.703 0.268 RESID 13 (Q): 1.080 ----- 0.866 -0.388 -0.899 -0.064 RESID 14 (V): -1.575 ----- 2.031 2.043 -1.025 0.206 RESID 15 (G): 2.714 ----- -0.139 -0.319 ----- 0.626 RESID 16 (G): -6.140 ----- 1.317 -0.715 ----- -0.034 RESID 17 (M): 1.420 ----- 0.874 0.933 2.447 0.882 RESID 18 (R): 10.422 ----- -0.952 1.220 4.564 2.960 RESID 19 (C): -4.867 ----- ----- -1.827 0.370 0.734 RESID 20 (A): ----- ----- ----- -2.861 0.903 ----- RESID 21 (A): -0.255 -0.181 2.848 2.643 -1.363 ----- RESID 22 (C): 4.462 -1.002 0.962 5.279 -0.731 -0.541 RESID 23 (A): -5.241 -0.359 0.419 0.187 0.480 -0.975 RESID 24 (S): -0.279 0.014 0.079 -0.829 0.048 -1.012 RESID 25 (S): -0.737 -0.766 1.129 0.501 -0.412 -0.013 RESID 26 (I): -0.256 -0.723 -1.073 4.309 1.372 0.016 RESID 27 (E): -4.199 -0.548 -0.418 1.086 -0.016 -0.664 RESID 28 (R): -5.243 -0.146 1.202 0.522 0.904 0.208 RESID 29 (A): -3.459 -0.195 1.875 0.299 0.683 -0.135 RESID 30 (L): -3.737 -0.001 -0.146 -0.866 -0.099 0.277 RESID 31 (E): 1.391 -0.434 0.186 0.561 0.028 0.113 RESID 32 (R): -3.529 -0.200 0.077 0.877 0.319 -0.901 RESID 33 (L): 2.485 -0.054 0.421 -0.705 -0.609 0.028 RESID 34 (K): 7.596 -0.609 0.332 2.311 -2.435 -0.087 RESID 35 (G): 1.280 ----- 2.377 0.716 ----- -0.101 RESID 36 (V): 4.350 -0.369 0.467 3.300 -2.703 0.448 RESID 37 (A): 2.910 -0.234 0.426 0.456 -0.260 0.216 RESID 38 (E): -1.270 -0.075 -0.589 -0.231 -0.265 -0.488 RESID 39 (A): 0.712 -0.086 -1.089 -0.392 1.282 0.530 RESID 40 (S): -6.354 -0.504 -0.164 -0.950 -0.831 -0.562 RESID 41 (V): 6.874 ----- -0.757 -0.390 1.127 1.014 RESID 42 (T): -0.346 -0.227 0.285 -0.622 -0.439 -0.046 RESID 43 (V): 1.359 -0.455 -0.390 -1.674 0.508 0.057 RESID 44 (A): 0.768 -0.231 1.234 1.699 -0.107 0.529 RESID 45 (T): 29.042 -0.043 0.801 -1.534 -1.265 -0.671 RESID 46 (G): -1.705 ----- -1.239 0.619 ----- -0.397 RESID 47 (R): -0.203 ----- 1.294 1.907 -3.467 -0.556 RESID 48 (L): 8.112 -0.246 0.502 -0.519 -2.165 0.237 RESID 49 (T): 1.803 -0.271 0.728 -0.446 -0.308 0.582 RESID 50 (V): -2.100 0.262 -0.943 -0.884 -0.558 -0.240 RESID 51 (T): 0.599 0.446 1.330 0.361 -0.246 0.171 RESID 52 (Y): 2.778 0.449 -1.270 -1.598 1.657 0.955 RESID 53 (D): -2.290 -0.304 ----- -0.271 -1.367 -0.610 RESID 54 (P): ----- 0.291 2.092 -0.685 0.593 ----- RESID 55 (K): -0.467 -0.371 0.045 1.161 -2.251 0.432 RESID 56 (Q): -3.162 0.049 -1.758 -1.680 3.543 -0.720 RESID 57 (V): 9.869 -0.183 -2.661 -0.206 -0.523 0.181 RESID 58 (S): 3.349 ----- -0.129 -1.869 0.995 -0.467 RESID 59 (E): -0.760 -0.662 -0.084 -0.041 0.197 0.115 RESID 60 (I): -1.372 -0.072 -0.714 0.025 0.849 0.084 RESID 61 (T): 5.560 -0.269 2.168 -0.100 -0.128 -0.310 RESID 62 (I): 1.522 -1.079 0.902 4.106 -0.644 -0.623 RESID 63 (Q): -3.249 -0.268 1.109 -0.565 -0.909 -0.731 RESID 64 (E): 0.827 -0.138 0.586 0.321 0.673 0.888 RESID 65 (R): 1.525 -0.114 0.815 -1.099 -1.607 -0.232 RESID 66 (I): -0.111 -0.609 1.545 1.552 -1.295 -0.359 RESID 67 (A): -1.852 -0.008 2.528 -0.645 -0.754 -0.564 RESID 68 (A): 0.711 -0.203 0.615 0.332 -0.206 0.361 RESID 69 (L): 0.061 -0.012 -0.548 -0.088 1.891 -0.791 RESID 70 (G): -0.170 ----- 0.124 0.180 ----- 0.250 RESID 71 (Y): 1.447 ----- 0.394 0.426 -1.426 -1.332 RESID 72 (T): -2.877 ----- 1.138 -0.555 0.985 -0.102 RESID 73 (L): 3.417 -0.563 -0.648 0.027 -2.866 -0.066 RESID 74 (A): 3.231 -0.208 2.138 3.254 -3.532 -0.799 RESID 75 (E): -3.103 -0.235 ----- 2.114 -2.249 -0.178 DATA CS_STAT_INFO N RMS: 5.041 ppm Count: 67 Average Difference: -0.897 +/- 4.998 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 51 Average Difference: 0.236 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 1.139 ppm Count: 65 Average Difference: -0.397 +/- 1.076 ppm DATA CS_STAT_INFO CA RMS: 1.522 ppm Count: 69 Average Difference: -0.273 +/- 1.508 ppm DATA CS_STAT_INFO CB RMS: 1.523 ppm Count: 64 Average Difference: 0.128 +/- 1.530 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 66 Average Difference: 0.029 +/- 0.638 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 7 (L): N 119.727 119.727 114.906 4.821 RESID 7 (L): HA 4.338 4.338 4.782 -0.444 RESID 7 (L): C 176.410 176.410 175.122 1.288 RESID 7 (L): CA 54.010 54.010 54.651 -0.641 RESID 7 (L): CB 43.226 43.226 43.049 0.177 RESID 7 (L): H 7.919 7.919 8.186 -0.267 RESID 8 (K): N 123.008 123.008 118.521 4.487 RESID 8 (K): HA 4.365 4.365 4.622 -0.257 RESID 8 (K): C 174.512 174.512 174.318 0.194 RESID 8 (K): CA 54.741 54.741 55.237 -0.496 RESID 8 (K): CB 35.723 35.723 36.613 -0.890 RESID 8 (K): H 8.650 8.650 8.175 0.475 RESID 9 (T): N 120.273 120.273 115.287 4.986 RESID 9 (T): HA 5.372 5.372 5.215 0.157 RESID 9 (T): C 174.170 174.170 173.006 1.164 RESID 9 (T): CA 61.756 61.756 60.520 1.236 RESID 9 (T): CB 70.757 70.757 70.727 0.030 RESID 9 (T): H 8.481 8.481 8.117 0.364 RESID 10 (Q): N 126.836 126.836 124.965 1.871 RESID 10 (Q): C 173.651 173.651 173.547 0.104 RESID 10 (Q): CA 54.236 54.236 55.416 -1.180 RESID 10 (Q): CB 34.484 34.484 32.559 1.925 RESID 10 (Q): H 9.295 9.295 8.744 0.551 RESID 11 (Q): N 121.367 121.367 122.835 -1.468 RESID 11 (Q): HA 5.646 5.646 5.418 0.228 RESID 11 (Q): C 176.069 176.069 175.294 0.775 RESID 11 (Q): CA 53.760 53.760 54.461 -0.701 RESID 11 (Q): CB 31.237 31.237 32.017 -0.780 RESID 11 (Q): H 8.425 8.425 8.626 -0.201 RESID 12 (M): N 120.273 120.273 115.943 4.330 RESID 12 (M): C 173.824 173.824 173.822 0.002 RESID 12 (M): CA 54.598 54.598 55.076 -0.478 RESID 12 (M): CB 37.258 37.258 36.091 1.167 RESID 12 (M): H 9.294 9.294 8.958 0.336 RESID 13 (Q): N 122.461 122.461 120.352 2.109 RESID 13 (Q): C 174.863 174.863 174.289 0.574 RESID 13 (Q): CA 54.753 54.753 55.411 -0.658 RESID 13 (Q): CB 30.243 30.243 30.795 -0.552 RESID 13 (Q): H 8.790 8.790 8.824 -0.034 RESID 14 (V): N 126.289 126.289 117.250 9.039 RESID 14 (V): C 176.586 176.586 174.651 1.935 RESID 14 (V): CA 61.255 61.255 59.864 1.391 RESID 14 (V): CB 33.467 33.467 35.731 -2.264 RESID 14 (V): H 8.930 8.930 8.525 0.405 RESID 15 (G): N 117.539 117.539 111.893 5.646 RESID 15 (G): C 173.997 173.997 173.800 0.197 RESID 15 (G): CA 44.245 44.245 44.570 -0.325 RESID 15 (G): H 9.351 9.351 9.075 0.276 RESID 16 (G): N 107.149 107.149 112.389 -5.240 RESID 16 (G): C 176.067 176.067 173.074 2.993 RESID 16 (G): CA 45.256 45.256 44.714 0.542 RESID 16 (G): H 8.284 8.284 7.839 0.445 RESID 17 (M): N 118.633 118.633 120.498 -1.865 RESID 17 (M): C 177.102 177.102 174.750 2.352 RESID 17 (M): CA 57.740 57.740 55.773 1.967 RESID 17 (M): CB 34.243 34.243 32.797 1.446 RESID 17 (M): H 8.509 8.509 7.663 0.846 RESID 18 (R): N 126.836 126.836 122.923 3.913 RESID 18 (R): C 175.032 175.032 175.533 -0.501 RESID 18 (R): CA 57.239 57.239 55.741 1.498 RESID 18 (R): CB 32.744 32.744 32.245 0.499 RESID 18 (R): H 10.782 10.782 8.695 2.087 RESID 19 (C): N 114.805 114.805 116.510 -1.705 RESID 19 (C): CA 56.217 56.217 55.894 0.323 RESID 19 (C): CB 30.413 30.413 31.597 -1.184 RESID 19 (C): H 8.425 8.425 7.805 0.620 RESID 20 (A): CA 51.257 51.257 55.187 -3.930 RESID 20 (A): CB 19.247 19.247 18.236 1.011 RESID 21 (A): N 118.906 118.906 121.831 -2.925 RESID 21 (A): HA 4.147 4.147 4.135 0.012 RESID 21 (A): C 180.553 180.553 179.890 0.663 RESID 21 (A): CA 54.756 54.756 54.959 -0.203 RESID 21 (A): CB 18.233 18.233 18.152 0.081 RESID 22 (C): N 121.914 121.914 117.976 3.938 RESID 22 (C): HA 3.821 3.821 4.245 -0.424 RESID 22 (C): C 177.966 177.966 176.864 1.102 RESID 22 (C): CA 64.748 64.748 62.757 1.991 RESID 22 (C): CB 29.245 29.245 27.065 2.180 RESID 22 (C): H 7.640 7.640 7.632 0.008 RESID 23 (A): N 119.180 119.180 122.648 -3.468 RESID 23 (A): HA 3.603 3.603 4.105 -0.502 RESID 23 (A): C 179.173 179.173 179.221 -0.048 RESID 23 (A): CA 55.258 55.258 55.075 0.182 RESID 23 (A): CB 18.741 18.741 18.139 0.602 RESID 23 (A): H 6.629 6.629 8.598 -1.969 RESID 24 (S): N 112.618 112.618 115.165 -2.547 RESID 24 (S): HA 4.147 4.147 4.220 -0.073 RESID 24 (S): C 176.764 176.764 176.733 0.031 RESID 24 (S): CA 61.259 61.259 62.259 -1.000 RESID 24 (S): CB 62.754 62.754 62.938 -0.184 RESID 24 (S): H 7.752 7.752 7.942 -0.190 RESID 25 (S): N 116.992 116.992 119.034 -2.042 RESID 25 (S): HA 3.521 3.521 4.181 -0.660 RESID 25 (S): C 177.448 177.448 176.120 1.328 RESID 25 (S): CA 61.870 61.870 61.569 0.301 RESID 25 (S): CB 62.751 62.751 62.982 -0.231 RESID 25 (S): H 7.989 7.989 8.196 -0.207 RESID 26 (I): N 122.461 122.461 121.900 0.561 RESID 26 (I): HA 3.330 3.330 3.909 -0.579 RESID 26 (I): C 176.930 176.930 177.730 -0.800 RESID 26 (I): CA 66.255 66.255 62.731 3.524 RESID 26 (I): CB 38.237 38.237 37.141 1.096 RESID 26 (I): H 7.583 7.583 7.844 -0.261 RESID 27 (E): N 116.992 116.992 119.720 -2.728 RESID 27 (E): HA 3.466 3.466 3.986 -0.520 RESID 27 (E): C 178.916 178.916 179.291 -0.375 RESID 27 (E): CA 60.753 60.753 59.425 1.329 RESID 27 (E): CB 29.707 29.707 29.529 0.178 RESID 27 (E): H 8.004 8.004 8.318 -0.314 RESID 28 (R): N 114.805 114.805 118.857 -4.052 RESID 28 (R): HA 3.956 3.956 4.066 -0.110 RESID 28 (R): C 179.517 179.517 176.957 2.560 RESID 28 (R): CA 58.752 58.752 58.757 -0.005 RESID 28 (R): CB 30.746 30.746 30.342 0.404 RESID 28 (R): H 8.256 8.256 8.295 -0.039 RESID 29 (A): N 118.633 118.633 119.491 -0.858 RESID 29 (A): HA 3.957 3.957 4.244 -0.287 RESID 29 (A): C 181.073 181.073 179.574 1.499 RESID 29 (A): CA 54.749 54.749 53.989 0.760 RESID 29 (A): CB 18.729 18.729 19.135 -0.406 RESID 29 (A): H 7.555 7.555 7.531 0.024 RESID 30 (L): N 115.899 115.899 120.578 -4.679 RESID 30 (L): HA 3.984 3.984 4.111 -0.127 RESID 30 (L): C 178.658 178.658 177.853 0.805 RESID 30 (L): CA 57.221 57.221 56.921 0.300 RESID 30 (L): CB 41.248 41.248 41.950 -0.702 RESID 30 (L): H 7.976 7.976 8.395 -0.419 RESID 31 (E): N 115.899 115.899 115.617 0.282 RESID 31 (E): HA 3.738 3.738 4.259 -0.521 RESID 31 (E): C 177.793 177.793 177.829 -0.036 RESID 31 (E): CA 58.727 58.727 57.576 1.151 RESID 31 (E): CB 29.241 29.241 29.855 -0.615 RESID 31 (E): H 8.116 8.116 7.894 0.222 RESID 32 (R): N 114.258 114.258 118.873 -4.615 RESID 32 (R): HA 4.147 4.147 4.404 -0.257 RESID 32 (R): C 176.757 176.757 177.116 -0.359 RESID 32 (R): CA 56.250 56.250 56.374 -0.124 RESID 32 (R): CB 30.744 30.744 31.452 -0.708 RESID 32 (R): H 6.854 6.854 7.822 -0.968 RESID 33 (L): N 123.008 123.008 122.018 0.990 RESID 33 (L): HA 4.202 4.202 4.187 0.015 RESID 33 (L): C 176.412 176.412 177.205 -0.793 RESID 33 (L): CA 54.249 54.249 55.158 -0.909 RESID 33 (L): CB 41.739 41.739 42.045 -0.306 RESID 33 (L): H 7.501 7.501 7.511 -0.010 RESID 34 (K): N 127.383 127.383 121.276 6.107 RESID 34 (K): HA 3.874 3.874 4.209 -0.335 RESID 34 (K): C 176.412 176.412 177.617 -1.205 RESID 34 (K): CA 58.242 58.242 57.235 1.007 RESID 34 (K): CB 31.746 31.746 32.601 -0.855 RESID 34 (K): H 8.341 8.341 8.350 -0.009 RESID 35 (G): N 111.524 111.524 109.087 2.437 RESID 35 (G): C 175.715 175.715 173.613 2.102 RESID 35 (G): CA 45.488 45.488 45.686 -0.198 RESID 35 (G): H 8.509 8.509 8.918 -0.409 RESID 36 (V): N 122.461 122.461 114.659 7.802 RESID 36 (V): HA 3.874 3.874 4.684 -0.809 RESID 36 (V): C 175.032 175.032 174.551 0.481 RESID 36 (V): CA 63.757 63.757 60.356 3.401 RESID 36 (V): CB 31.250 31.250 33.093 -1.843 RESID 36 (V): H 7.892 7.892 7.427 0.465 RESID 37 (A): N 131.758 131.758 130.625 1.133 RESID 37 (A): HA 4.365 4.365 4.506 -0.141 RESID 37 (A): C 177.619 177.619 177.300 0.319 RESID 37 (A): CA 53.246 53.246 52.691 0.555 RESID 37 (A): CB 20.722 20.722 20.739 -0.017 RESID 37 (A): H 9.042 9.042 8.898 0.144 RESID 38 (E): N 114.258 114.258 118.418 -4.160 RESID 38 (E): HA 4.501 4.501 4.593 -0.092 RESID 38 (E): C 173.651 173.651 174.298 -0.647 RESID 38 (E): CA 55.577 55.577 56.180 -0.603 RESID 38 (E): CB 33.666 33.666 33.054 0.612 RESID 38 (E): H 7.555 7.555 7.861 -0.306 RESID 39 (A): N 125.742 125.742 126.586 -0.844 RESID 39 (A): HA 5.101 5.101 5.134 -0.033 RESID 39 (A): C 175.033 175.033 175.661 -0.628 RESID 39 (A): CA 51.280 51.280 51.285 -0.005 RESID 39 (A): CB 23.237 23.237 22.346 0.891 RESID 39 (A): H 9.014 9.014 8.361 0.653 RESID 40 (S): N 113.711 113.711 114.790 -1.079 RESID 40 (S): HA 4.855 4.855 4.927 -0.072 RESID 40 (S): C 173.824 173.824 173.236 0.588 RESID 40 (S): CA 56.254 56.254 58.295 -2.042 RESID 40 (S): CB 65.255 65.255 65.500 -0.245 RESID 40 (S): H 8.481 8.481 9.047 -0.566 RESID 41 (V): N 129.570 129.570 125.028 4.542 RESID 41 (V): C 175.204 175.204 176.440 -1.236 RESID 41 (V): CA 60.265 60.265 62.076 -1.811 RESID 41 (V): CB 33.743 33.743 32.582 1.161 RESID 41 (V): H 10.164 10.164 9.702 0.462 RESID 42 (T): N 123.008 123.008 125.393 -2.385 RESID 42 (T): HA 4.392 4.392 4.423 -0.031 RESID 42 (T): C 175.030 175.030 174.733 0.297 RESID 42 (T): CA 60.760 60.760 62.207 -1.447 RESID 42 (T): CB 69.255 69.255 68.143 1.112 RESID 42 (T): H 8.453 8.453 9.039 -0.586 RESID 43 (V): N 128.476 128.476 127.771 0.705 RESID 43 (V): HA 3.302 3.302 3.615 -0.313 RESID 43 (V): C 176.067 176.067 177.225 -1.158 RESID 43 (V): CA 63.268 63.268 65.663 -2.395 RESID 43 (V): CB 32.227 32.227 31.239 0.988 RESID 43 (V): H 8.789 8.789 8.560 0.229 RESID 44 (A): N 119.180 119.180 120.309 -1.129 RESID 44 (A): HA 3.984 3.984 4.132 -0.148 RESID 44 (A): C 179.167 179.167 178.391 0.776 RESID 44 (A): CA 55.225 55.225 54.616 0.609 RESID 44 (A): CB 18.995 18.995 18.777 0.218 RESID 44 (A): H 8.509 8.509 8.214 0.295 RESID 45 (T): N 135.586 135.586 105.997 29.589 RESID 45 (T): HA 4.338 4.338 4.379 -0.041 RESID 45 (T): C 176.237 176.237 175.319 0.918 RESID 45 (T): CA 60.254 60.254 61.457 -1.203 RESID 45 (T): CB 70.261 70.261 71.349 -1.088 RESID 45 (T): H 6.713 6.713 7.699 -0.986 RESID 46 (G): N 110.977 110.977 110.950 0.027 RESID 46 (G): C 172.096 172.096 174.730 -2.634 RESID 46 (G): CA 46.225 46.225 45.414 0.811 RESID 46 (G): H 7.835 7.835 8.253 -0.418 RESID 47 (R): N 118.086 118.086 119.420 -1.334 RESID 47 (R): C 175.032 175.032 174.963 0.069 RESID 47 (R): CA 56.250 56.250 56.426 -0.176 RESID 47 (R): CB 31.739 31.739 31.080 0.659 RESID 47 (R): H 7.303 7.303 7.286 0.017 RESID 48 (L): N 129.023 129.023 121.893 7.130 RESID 48 (L): HA 5.019 5.019 5.257 -0.238 RESID 48 (L): C 175.033 175.033 176.338 -1.305 RESID 48 (L): CA 53.250 53.250 53.640 -0.390 RESID 48 (L): CB 45.081 45.081 46.305 -1.224 RESID 48 (L): H 8.986 8.986 9.002 -0.016 RESID 49 (T): N 123.008 123.008 117.375 5.633 RESID 49 (T): HA 4.964 4.964 5.313 -0.349 RESID 49 (T): C 173.475 173.475 172.715 0.760 RESID 49 (T): CA 61.752 61.752 61.846 -0.094 RESID 49 (T): CB 69.756 69.756 71.038 -1.282 RESID 49 (T): H 9.154 9.154 8.287 0.867 RESID 50 (V): N 125.195 125.195 127.245 -2.050 RESID 50 (V): HA 5.182 5.182 4.729 0.453 RESID 50 (V): C 172.614 172.614 173.372 -0.758 RESID 50 (V): CA 58.762 58.762 60.697 -1.935 RESID 50 (V): CB 35.452 35.452 36.495 -1.043 RESID 50 (V): H 9.071 9.071 9.301 -0.230 RESID 51 (T): N 124.648 124.648 125.863 -1.215 RESID 51 (T): HA 5.782 5.782 5.269 0.513 RESID 51 (T): C 174.684 174.684 173.421 1.263 RESID 51 (T): CA 61.248 61.248 61.331 -0.083 RESID 51 (T): CB 70.265 70.265 69.775 0.490 RESID 51 (T): H 8.930 8.930 8.928 0.002 RESID 52 (Y): N 124.648 124.648 124.043 0.605 RESID 52 (Y): HA 5.291 5.291 5.282 0.009 RESID 52 (Y): C 171.408 171.408 172.767 -1.359 RESID 52 (Y): CA 55.245 55.245 55.324 -0.079 RESID 52 (Y): CB 41.754 41.754 41.574 0.180 RESID 52 (Y): H 9.603 9.603 8.681 0.922 RESID 53 (D): N 119.180 119.180 121.971 -2.791 RESID 53 (D): HA 4.965 4.965 5.145 -0.180 RESID 53 (D): CA 50.009 50.009 50.586 -0.577 RESID 53 (D): CB 41.558 41.558 42.782 -1.224 RESID 53 (D): H 8.481 8.481 8.837 -0.356 RESID 54 (P): HA 5.373 5.373 5.081 0.292 RESID 54 (P): C 178.311 178.311 176.533 1.778 RESID 54 (P): CA 63.263 63.263 63.968 -0.705 RESID 54 (P): CB 32.243 32.243 31.753 0.490 RESID 55 (K): N 116.992 116.992 117.591 -0.599 RESID 55 (K): HA 4.120 4.120 4.419 -0.299 RESID 55 (K): C 177.802 177.802 178.188 -0.386 RESID 55 (K): CA 57.726 57.726 56.908 0.818 RESID 55 (K): CB 31.865 31.865 33.464 -1.599 RESID 55 (K): H 8.284 8.284 7.650 0.634 RESID 56 (Q): N 115.352 115.352 118.910 -3.558 RESID 56 (Q): HA 4.311 4.311 4.135 0.176 RESID 56 (Q): C 175.031 175.031 176.779 -1.748 RESID 56 (Q): CA 56.756 56.756 58.426 -1.670 RESID 56 (Q): CB 33.752 33.752 30.309 3.443 RESID 56 (Q): H 7.864 7.864 8.684 -0.820 RESID 57 (V): N 120.273 120.273 109.239 11.034 RESID 57 (V): HA 4.393 4.393 4.536 -0.143 RESID 57 (V): C 170.718 170.718 173.575 -2.857 RESID 57 (V): CA 59.772 59.772 59.620 0.152 RESID 57 (V): CB 34.228 34.228 34.200 0.028 RESID 57 (V): H 8.172 8.172 8.196 -0.024 RESID 58 (S): N 116.992 116.992 113.372 3.620 RESID 58 (S): C 175.377 175.377 174.584 0.793 RESID 58 (S): CA 55.251 55.251 56.329 -1.078 RESID 58 (S): CB 66.750 66.750 65.227 1.523 RESID 58 (S): H 7.611 7.611 8.188 -0.577 RESID 59 (E): N 120.820 120.820 122.544 -1.724 RESID 59 (E): HA 3.358 3.358 3.643 -0.285 RESID 59 (E): C 178.308 178.308 178.480 -0.172 RESID 59 (E): CA 59.743 59.743 58.772 0.971 RESID 59 (E): CB 29.240 29.240 28.327 0.913 RESID 59 (E): H 8.930 8.930 8.570 0.360 RESID 60 (I): N 118.086 118.086 119.941 -1.855 RESID 60 (I): HA 3.738 3.738 3.535 0.203 RESID 60 (I): C 177.448 177.448 177.897 -0.449 RESID 60 (I): CA 63.749 63.749 65.135 -1.386 RESID 60 (I): CB 37.515 37.515 37.391 0.124 RESID 60 (I): H 7.583 7.583 7.894 -0.311 RESID 61 (T): N 119.727 119.727 114.224 5.503 RESID 61 (T): HA 3.766 3.766 3.981 -0.215 RESID 61 (T): C 177.104 177.104 176.458 0.646 RESID 61 (T): CA 66.264 66.264 67.118 -0.854 RESID 61 (T): CB 68.245 68.245 68.502 -0.257 RESID 61 (T): H 7.471 7.471 7.920 -0.449 RESID 62 (I): N 121.367 121.367 121.522 -0.155 RESID 62 (I): HA 3.031 3.031 3.833 -0.802 RESID 62 (I): C 176.756 176.756 176.527 0.229 RESID 62 (I): CA 65.760 65.760 63.083 2.677 RESID 62 (I): CB 38.251 38.251 37.639 0.612 RESID 62 (I): H 7.259 7.259 7.271 -0.012 RESID 63 (Q): N 117.539 117.539 120.563 -3.024 RESID 63 (Q): HA 3.602 3.602 3.885 -0.283 RESID 63 (Q): C 179.172 179.172 178.287 0.885 RESID 63 (Q): CA 59.755 59.755 59.661 0.094 RESID 63 (Q): CB 27.734 27.734 28.533 -0.799 RESID 63 (Q): H 7.976 7.976 8.510 -0.534 RESID 64 (E): N 119.180 119.180 118.024 1.156 RESID 64 (E): HA 3.874 3.874 4.056 -0.182 RESID 64 (E): C 179.866 179.866 179.041 0.825 RESID 64 (E): CA 59.259 59.259 59.281 -0.022 RESID 64 (E): CB 29.700 29.700 29.190 0.510 RESID 64 (E): H 8.622 8.622 8.234 0.388 RESID 65 (R): N 119.727 119.727 120.177 -0.450 RESID 65 (R): HA 4.093 4.093 4.227 -0.134 RESID 65 (R): C 178.310 178.310 178.759 -0.449 RESID 65 (R): CA 57.256 57.256 57.821 -0.565 RESID 65 (R): CB 28.748 28.748 29.483 -0.735 RESID 65 (R): H 7.891 7.891 7.471 0.420 RESID 66 (I): N 118.086 118.086 120.220 -2.134 RESID 66 (I): HA 3.547 3.547 3.749 -0.202 RESID 66 (I): C 178.311 178.311 177.469 0.842 RESID 66 (I): CA 64.745 64.745 65.081 -0.336 RESID 66 (I): CB 37.681 37.681 37.951 -0.270 RESID 66 (I): H 7.443 7.443 8.062 -0.619 RESID 67 (A): N 121.914 121.914 121.872 0.042 RESID 67 (A): HA 4.529 4.529 4.523 0.006 RESID 67 (A): C 182.626 182.626 180.196 2.430 RESID 67 (A): CA 54.250 54.250 54.470 -0.220 RESID 67 (A): CB 17.735 17.735 18.381 -0.646 RESID 67 (A): H 8.116 8.116 8.468 -0.352 RESID 68 (A): N 121.367 121.367 121.505 -0.138 RESID 68 (A): HA 4.012 4.012 4.128 -0.116 RESID 68 (A): C 179.690 179.690 178.725 0.965 RESID 68 (A): CA 54.259 54.259 54.247 0.012 RESID 68 (A): CB 18.221 18.221 18.351 -0.130 RESID 68 (A): H 7.948 7.948 7.964 -0.016 RESID 69 (L): N 116.445 116.445 117.854 -1.409 RESID 69 (L): HA 4.147 4.147 4.160 -0.013 RESID 69 (L): C 176.931 176.931 177.373 -0.442 RESID 69 (L): CA 55.245 55.245 55.215 0.030 RESID 69 (L): CB 43.241 43.241 41.893 1.348 RESID 69 (L): H 7.247 7.247 7.766 -0.519 RESID 70 (G): N 103.867 103.867 105.533 -1.666 RESID 70 (G): C 173.651 173.651 174.478 -0.827 RESID 70 (G): CA 44.472 44.472 45.077 -0.605 RESID 70 (G): H 7.668 7.668 7.682 -0.014 RESID 71 (Y): N 119.180 119.180 119.040 0.140 RESID 71 (Y): C 174.513 174.513 175.497 -0.984 RESID 71 (Y): CA 57.020 57.020 56.753 0.267 RESID 71 (Y): CB 39.502 39.502 39.864 -0.362 RESID 71 (Y): H 6.798 6.798 7.424 -0.626 RESID 72 (T): N 109.883 109.883 112.266 -2.383 RESID 72 (T): C 173.998 173.998 172.823 1.175 RESID 72 (T): CA 60.249 60.249 61.893 -1.644 RESID 72 (T): CB 71.254 71.254 71.522 -0.268 RESID 72 (T): H 8.144 8.144 8.193 -0.049 RESID 73 (L): N 122.461 122.461 124.759 -2.298 RESID 73 (L): HA 5.046 5.046 4.422 0.624 RESID 73 (L): C 174.168 174.168 176.077 -1.909 RESID 73 (L): CA 53.252 53.252 53.963 -0.711 RESID 73 (L): CB 43.743 43.743 44.166 -0.423 RESID 73 (L): H 8.397 8.397 8.672 -0.275 RESID 74 (A): N 125.195 125.195 126.888 -1.693 RESID 74 (A): HA 4.338 4.338 4.614 -0.276 RESID 74 (A): C 176.931 176.931 176.467 0.464 RESID 74 (A): CA 55.254 55.254 51.268 3.986 RESID 74 (A): CB 18.225 18.225 19.676 -1.451 RESID 74 (A): H 8.200 8.200 8.329 -0.129 RESID 75 (E): N 120.820 120.820 121.082 -0.262 RESID 75 (E): HA 4.474 4.474 4.525 -0.051 RESID 75 (E): CA 54.458 54.458 53.436 1.022 RESID 75 (E): CB 29.591 29.591 30.005 -0.414 RESID 75 (E): H 8.397 8.397 8.215 0.182 N HA C CA CB H RESID 8 (K): 4.487 -0.257 0.194 -0.496 -0.890 0.475 RESID 9 (T): 4.986 0.157 1.164 1.236 0.030 0.364 RESID 10 (Q): 1.871 ----- 0.104 -1.180 1.925 0.551 RESID 11 (Q): -1.468 0.228 0.775 -0.701 -0.780 -0.201 RESID 12 (M): 4.330 ----- 0.002 -0.478 1.167 0.336 RESID 13 (Q): 2.109 ----- 0.574 -0.658 -0.552 -0.034 RESID 14 (V): 9.039 ----- 1.935 1.391 -2.264 0.405 RESID 15 (G): 5.646 ----- 0.197 -0.325 ----- 0.276 RESID 16 (G): -5.240 ----- 2.993 0.542 ----- 0.445 RESID 17 (M): -1.865 ----- 2.352 1.967 1.446 0.846 RESID 18 (R): 3.913 ----- -0.501 1.498 0.499 2.087 RESID 19 (C): -1.705 ----- ----- 0.323 -1.184 0.620 RESID 20 (A): ----- ----- ----- -3.930 1.011 ----- RESID 21 (A): -2.925 0.012 0.663 -0.203 0.081 ----- RESID 22 (C): 3.938 -0.424 1.102 1.991 2.180 0.008 RESID 23 (A): -3.468 -0.502 -0.048 0.182 0.602 -1.969 RESID 24 (S): -2.547 -0.073 0.031 -1.000 -0.184 -0.190 RESID 25 (S): -2.042 -0.660 1.328 0.301 -0.231 -0.207 RESID 26 (I): 0.561 -0.579 -0.800 3.524 1.096 -0.261 RESID 27 (E): -2.728 -0.520 -0.375 1.329 0.178 -0.314 RESID 28 (R): -4.052 -0.110 2.560 -0.005 0.404 -0.039 RESID 29 (A): -0.858 -0.287 1.499 0.760 -0.406 0.024 RESID 30 (L): -4.679 -0.127 0.805 0.300 -0.702 -0.419 RESID 31 (E): 0.282 -0.521 -0.036 1.151 -0.615 0.222 RESID 32 (R): -4.615 -0.257 -0.359 -0.124 -0.708 -0.968 RESID 33 (L): 0.990 0.015 -0.793 -0.909 -0.306 -0.010 RESID 34 (K): 6.107 -0.335 -1.205 1.007 -0.855 -0.009 RESID 35 (G): 2.437 ----- 2.102 -0.198 ----- -0.409 RESID 36 (V): 7.802 -0.809 0.481 3.401 -1.843 0.465 RESID 37 (A): 1.133 -0.141 0.319 0.555 -0.017 0.144 RESID 38 (E): -4.160 -0.092 -0.647 -0.603 0.612 -0.306 RESID 39 (A): -0.844 -0.033 -0.628 -0.005 0.891 0.653 RESID 40 (S): -1.079 -0.072 0.588 -2.042 -0.245 -0.566 RESID 41 (V): 4.542 ----- -1.236 -1.811 1.161 0.462 RESID 42 (T): -2.385 -0.031 0.297 -1.447 1.112 -0.586 RESID 43 (V): 0.705 -0.313 -1.158 -2.395 0.988 0.229 RESID 44 (A): -1.129 -0.148 0.776 0.609 0.218 0.295 RESID 45 (T): 29.589 -0.041 0.918 -1.203 -1.088 -0.986 RESID 46 (G): 0.027 ----- -2.634 0.811 ----- -0.418 RESID 47 (R): -1.334 ----- 0.069 -0.176 0.659 0.017 RESID 48 (L): 7.130 -0.238 -1.305 -0.390 -1.224 -0.016 RESID 49 (T): 5.633 -0.349 0.760 -0.094 -1.282 0.867 RESID 50 (V): -2.050 0.453 -0.758 -1.935 -1.043 -0.230 RESID 51 (T): -1.215 0.513 1.263 -0.083 0.490 0.002 RESID 52 (Y): 0.605 0.009 -1.359 -0.079 0.180 0.922 RESID 53 (D): -2.791 -0.180 ----- -0.577 -1.224 -0.356 RESID 54 (P): ----- 0.292 1.778 -0.705 0.490 ----- RESID 55 (K): -0.599 -0.299 -0.386 0.818 -1.599 0.634 RESID 56 (Q): -3.558 0.176 -1.748 -1.670 3.443 -0.820 RESID 57 (V): 11.034 -0.143 -2.857 0.152 0.028 -0.024 RESID 58 (S): 3.620 ----- 0.793 -1.078 1.523 -0.577 RESID 59 (E): -1.724 -0.285 -0.172 0.971 0.913 0.360 RESID 60 (I): -1.855 0.203 -0.449 -1.386 0.124 -0.311 RESID 61 (T): 5.503 -0.215 0.646 -0.854 -0.257 -0.449 RESID 62 (I): -0.155 -0.802 0.229 2.677 0.612 -0.012 RESID 63 (Q): -3.024 -0.283 0.885 0.094 -0.799 -0.534 RESID 64 (E): 1.156 -0.182 0.825 -0.022 0.510 0.388 RESID 65 (R): -0.450 -0.134 -0.449 -0.565 -0.735 0.420 RESID 66 (I): -2.134 -0.202 0.842 -0.336 -0.270 -0.619 RESID 67 (A): 0.042 0.006 2.430 -0.220 -0.646 -0.352 RESID 68 (A): -0.138 -0.116 0.965 0.012 -0.130 -0.016 RESID 69 (L): -1.409 -0.013 -0.442 0.030 1.348 -0.519 RESID 70 (G): -1.666 ----- -0.827 -0.605 ----- -0.014 RESID 71 (Y): 0.140 ----- -0.984 0.267 -0.362 -0.626 RESID 72 (T): -2.383 ----- 1.175 -1.644 -0.268 -0.049 RESID 73 (L): -2.298 0.624 -1.909 -0.711 -0.423 -0.275 RESID 74 (A): -1.693 -0.276 0.464 3.986 -1.451 -0.129 RESID 75 (E): -0.262 -0.051 ----- 1.022 -0.414 0.182 DATA CS_STAT_INFO N RMS: 5.068 ppm Count: 67 Average Difference: -0.831 +/- 5.037 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 51 Average Difference: 0.154 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.203 ppm Count: 65 Average Difference: -0.217 +/- 1.193 ppm DATA CS_STAT_INFO CA RMS: 1.336 ppm Count: 69 Average Difference: 0.008 +/- 1.346 ppm DATA CS_STAT_INFO CB RMS: 1.017 ppm Count: 64 Average Difference: -0.017 +/- 1.025 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 66 Average Difference: 0.021 +/- 0.564 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 7 (L): N 119.727 119.727 117.929 1.798 RESID 7 (L): HA 4.338 4.338 4.648 -0.310 RESID 7 (L): C 176.410 176.410 176.437 -0.027 RESID 7 (L): CA 54.010 54.010 55.022 -1.012 RESID 7 (L): CB 43.226 43.226 42.307 0.919 RESID 7 (L): H 7.919 7.919 8.354 -0.435 RESID 8 (K): N 123.008 123.008 119.692 3.316 RESID 8 (K): HA 4.365 4.365 4.637 -0.272 RESID 8 (K): C 174.512 174.512 174.514 -0.002 RESID 8 (K): CA 54.741 54.741 54.642 0.099 RESID 8 (K): CB 35.723 35.723 34.400 1.323 RESID 8 (K): H 8.650 8.650 8.611 0.039 RESID 9 (T): N 120.273 120.273 116.629 3.644 RESID 9 (T): HA 5.372 5.372 5.014 0.358 RESID 9 (T): C 174.170 174.170 173.851 0.319 RESID 9 (T): CA 61.756 61.756 61.226 0.530 RESID 9 (T): CB 70.757 70.757 69.730 1.027 RESID 9 (T): H 8.481 8.481 8.338 0.143 RESID 10 (Q): N 126.836 126.836 121.925 4.911 RESID 10 (Q): C 173.651 173.651 173.323 0.328 RESID 10 (Q): CA 54.236 54.236 55.298 -1.062 RESID 10 (Q): CB 34.484 34.484 31.470 3.014 RESID 10 (Q): H 9.295 9.295 8.363 0.932 RESID 11 (Q): N 121.367 121.367 119.816 1.551 RESID 11 (Q): HA 5.646 5.646 5.337 0.309 RESID 11 (Q): C 176.069 176.069 175.471 0.598 RESID 11 (Q): CA 53.760 53.760 54.876 -1.116 RESID 11 (Q): CB 31.237 31.237 32.510 -1.273 RESID 11 (Q): H 8.425 8.425 8.493 -0.068 RESID 12 (M): N 120.273 120.273 116.022 4.251 RESID 12 (M): C 173.824 173.824 173.986 -0.162 RESID 12 (M): CA 54.598 54.598 55.191 -0.593 RESID 12 (M): CB 37.258 37.258 36.550 0.709 RESID 12 (M): H 9.294 9.294 8.805 0.489 RESID 13 (Q): N 122.461 122.461 120.159 2.302 RESID 13 (Q): C 174.863 174.863 174.220 0.643 RESID 13 (Q): CA 54.753 54.753 55.075 -0.322 RESID 13 (Q): CB 30.243 30.243 30.084 0.159 RESID 13 (Q): H 8.790 8.790 8.323 0.467 RESID 14 (V): N 126.289 126.289 121.979 4.310 RESID 14 (V): C 176.586 176.586 175.409 1.177 RESID 14 (V): CA 61.255 61.255 60.811 0.444 RESID 14 (V): CB 33.467 33.467 35.657 -2.190 RESID 14 (V): H 8.930 8.930 8.720 0.210 RESID 15 (G): N 117.539 117.539 111.308 6.231 RESID 15 (G): C 173.997 173.997 174.101 -0.104 RESID 15 (G): CA 44.245 44.245 44.299 -0.054 RESID 15 (G): H 9.351 9.351 8.970 0.381 RESID 16 (G): N 107.149 107.149 113.576 -6.427 RESID 16 (G): C 176.067 176.067 173.903 2.164 RESID 16 (G): CA 45.256 45.256 45.493 -0.237 RESID 16 (G): H 8.284 8.284 8.685 -0.401 RESID 17 (M): N 118.633 118.633 118.895 -0.262 RESID 17 (M): C 177.102 177.102 176.107 0.995 RESID 17 (M): CA 57.740 57.740 54.666 3.074 RESID 17 (M): CB 34.243 34.243 33.572 0.672 RESID 17 (M): H 8.509 8.509 7.983 0.526 RESID 18 (R): N 126.836 126.836 120.323 6.513 RESID 18 (R): C 175.032 175.032 175.178 -0.146 RESID 18 (R): CA 57.239 57.239 56.249 0.990 RESID 18 (R): CB 32.744 32.744 27.204 5.540 RESID 18 (R): H 10.782 10.782 7.946 2.836 RESID 19 (C): N 114.805 114.805 119.712 -4.907 RESID 19 (C): CA 56.217 56.217 57.759 -1.542 RESID 19 (C): CB 30.413 30.413 30.324 0.089 RESID 19 (C): H 8.425 8.425 8.194 0.231 RESID 20 (A): CA 51.257 51.257 54.925 -3.668 RESID 20 (A): CB 19.247 19.247 18.908 0.339 RESID 21 (A): N 118.906 118.906 120.861 -1.955 RESID 21 (A): HA 4.147 4.147 4.029 0.118 RESID 21 (A): C 180.553 180.553 179.095 1.458 RESID 21 (A): CA 54.756 54.756 54.850 -0.094 RESID 21 (A): CB 18.233 18.233 18.112 0.121 RESID 22 (C): N 121.914 121.914 117.698 4.216 RESID 22 (C): HA 3.821 3.821 4.343 -0.522 RESID 22 (C): C 177.966 177.966 176.973 0.993 RESID 22 (C): CA 64.748 64.748 60.621 4.127 RESID 22 (C): CB 29.245 29.245 26.415 2.830 RESID 22 (C): H 7.640 7.640 7.551 0.089 RESID 23 (A): N 119.180 119.180 123.414 -4.234 RESID 23 (A): HA 3.603 3.603 3.974 -0.371 RESID 23 (A): C 179.173 179.173 178.902 0.271 RESID 23 (A): CA 55.258 55.258 55.245 0.013 RESID 23 (A): CB 18.741 18.741 17.954 0.787 RESID 23 (A): H 6.629 6.629 8.542 -1.913 RESID 24 (S): N 112.618 112.618 112.720 -0.102 RESID 24 (S): HA 4.147 4.147 4.254 -0.107 RESID 24 (S): C 176.764 176.764 176.528 0.236 RESID 24 (S): CA 61.259 61.259 61.749 -0.490 RESID 24 (S): CB 62.754 62.754 62.991 -0.237 RESID 24 (S): H 7.752 7.752 7.984 -0.232 RESID 25 (S): N 116.992 116.992 119.275 -2.283 RESID 25 (S): HA 3.521 3.521 4.307 -0.786 RESID 25 (S): C 177.448 177.448 176.289 1.159 RESID 25 (S): CA 61.870 61.870 61.065 0.805 RESID 25 (S): CB 62.751 62.751 63.310 -0.559 RESID 25 (S): H 7.989 7.989 7.591 0.398 RESID 26 (I): N 122.461 122.461 123.339 -0.878 RESID 26 (I): HA 3.330 3.330 3.791 -0.461 RESID 26 (I): C 176.930 176.930 177.353 -0.423 RESID 26 (I): CA 66.255 66.255 64.746 1.509 RESID 26 (I): CB 38.237 38.237 38.050 0.187 RESID 26 (I): H 7.583 7.583 7.971 -0.388 RESID 27 (E): N 116.992 116.992 118.600 -1.608 RESID 27 (E): HA 3.466 3.466 4.014 -0.548 RESID 27 (E): C 178.916 178.916 179.246 -0.330 RESID 27 (E): CA 60.753 60.753 59.182 1.571 RESID 27 (E): CB 29.707 29.707 29.356 0.351 RESID 27 (E): H 8.004 8.004 8.515 -0.511 RESID 28 (R): N 114.805 114.805 119.180 -4.375 RESID 28 (R): HA 3.956 3.956 4.180 -0.224 RESID 28 (R): C 179.517 179.517 177.525 1.992 RESID 28 (R): CA 58.752 58.752 58.383 0.369 RESID 28 (R): CB 30.746 30.746 30.046 0.700 RESID 28 (R): H 8.256 8.256 7.629 0.627 RESID 29 (A): N 118.633 118.633 121.307 -2.674 RESID 29 (A): HA 3.957 3.957 4.274 -0.317 RESID 29 (A): C 181.073 181.073 178.890 2.183 RESID 29 (A): CA 54.749 54.749 54.066 0.683 RESID 29 (A): CB 18.729 18.729 18.918 -0.189 RESID 29 (A): H 7.555 7.555 7.637 -0.082 RESID 30 (L): N 115.899 115.899 119.809 -3.910 RESID 30 (L): HA 3.984 3.984 4.122 -0.138 RESID 30 (L): C 178.658 178.658 177.942 0.716 RESID 30 (L): CA 57.221 57.221 56.993 0.228 RESID 30 (L): CB 41.248 41.248 41.977 -0.729 RESID 30 (L): H 7.976 7.976 8.520 -0.544 RESID 31 (E): N 115.899 115.899 115.900 -0.001 RESID 31 (E): HA 3.738 3.738 4.223 -0.485 RESID 31 (E): C 177.793 177.793 177.501 0.292 RESID 31 (E): CA 58.727 58.727 57.875 0.852 RESID 31 (E): CB 29.241 29.241 29.782 -0.541 RESID 31 (E): H 8.116 8.116 7.882 0.234 RESID 32 (R): N 114.258 114.258 118.825 -4.567 RESID 32 (R): HA 4.147 4.147 4.413 -0.266 RESID 32 (R): C 176.757 176.757 176.962 -0.205 RESID 32 (R): CA 56.250 56.250 56.491 -0.241 RESID 32 (R): CB 30.744 30.744 31.617 -0.873 RESID 32 (R): H 6.854 6.854 7.696 -0.842 RESID 33 (L): N 123.008 123.008 122.254 0.754 RESID 33 (L): HA 4.202 4.202 4.117 0.085 RESID 33 (L): C 176.412 176.412 176.792 -0.380 RESID 33 (L): CA 54.249 54.249 55.251 -1.002 RESID 33 (L): CB 41.739 41.739 42.039 -0.300 RESID 33 (L): H 7.501 7.501 7.635 -0.134 RESID 34 (K): N 127.383 127.383 122.709 4.674 RESID 34 (K): HA 3.874 3.874 4.147 -0.273 RESID 34 (K): C 176.412 176.412 177.904 -1.492 RESID 34 (K): CA 58.242 58.242 56.639 1.603 RESID 34 (K): CB 31.746 31.746 32.823 -1.077 RESID 34 (K): H 8.341 8.341 8.184 0.157 RESID 35 (G): N 111.524 111.524 108.290 3.234 RESID 35 (G): C 175.715 175.715 174.616 1.099 RESID 35 (G): CA 45.488 45.488 46.148 -0.660 RESID 35 (G): H 8.509 8.509 8.687 -0.178 RESID 36 (V): N 122.461 122.461 121.963 0.498 RESID 36 (V): HA 3.874 3.874 4.003 -0.129 RESID 36 (V): C 175.032 175.032 174.918 0.114 RESID 36 (V): CA 63.757 63.757 63.683 0.074 RESID 36 (V): CB 31.250 31.250 32.058 -0.808 RESID 36 (V): H 7.892 7.892 7.846 0.046 RESID 37 (A): N 131.758 131.758 129.830 1.928 RESID 37 (A): HA 4.365 4.365 4.673 -0.308 RESID 37 (A): C 177.619 177.619 176.578 1.041 RESID 37 (A): CA 53.246 53.246 52.193 1.053 RESID 37 (A): CB 20.722 20.722 21.502 -0.780 RESID 37 (A): H 9.042 9.042 8.892 0.150 RESID 38 (E): N 114.258 114.258 117.721 -3.463 RESID 38 (E): HA 4.501 4.501 4.569 -0.068 RESID 38 (E): C 173.651 173.651 173.921 -0.270 RESID 38 (E): CA 55.577 55.577 56.693 -1.115 RESID 38 (E): CB 33.666 33.666 32.668 0.998 RESID 38 (E): H 7.555 7.555 7.831 -0.276 RESID 39 (A): N 125.742 125.742 125.833 -0.091 RESID 39 (A): HA 5.101 5.101 5.244 -0.143 RESID 39 (A): C 175.033 175.033 175.821 -0.788 RESID 39 (A): CA 51.280 51.280 51.380 -0.100 RESID 39 (A): CB 23.237 23.237 22.442 0.795 RESID 39 (A): H 9.014 9.014 8.301 0.713 RESID 40 (S): N 113.711 113.711 114.881 -1.170 RESID 40 (S): HA 4.855 4.855 4.941 -0.086 RESID 40 (S): C 173.824 173.824 173.466 0.358 RESID 40 (S): CA 56.254 56.254 57.911 -1.657 RESID 40 (S): CB 65.255 65.255 65.740 -0.485 RESID 40 (S): H 8.481 8.481 8.863 -0.382 RESID 41 (V): N 129.570 129.570 126.045 3.525 RESID 41 (V): C 175.204 175.204 176.490 -1.286 RESID 41 (V): CA 60.265 60.265 62.029 -1.764 RESID 41 (V): CB 33.743 33.743 32.494 1.249 RESID 41 (V): H 10.164 10.164 9.525 0.639 RESID 42 (T): N 123.008 123.008 125.539 -2.531 RESID 42 (T): HA 4.392 4.392 4.451 -0.059 RESID 42 (T): C 175.030 175.030 174.884 0.146 RESID 42 (T): CA 60.760 60.760 61.967 -1.207 RESID 42 (T): CB 69.255 69.255 68.854 0.401 RESID 42 (T): H 8.453 8.453 8.959 -0.506 RESID 43 (V): N 128.476 128.476 127.969 0.507 RESID 43 (V): HA 3.302 3.302 3.614 -0.312 RESID 43 (V): C 176.067 176.067 177.613 -1.546 RESID 43 (V): CA 63.268 63.268 65.928 -2.660 RESID 43 (V): CB 32.227 32.227 31.517 0.710 RESID 43 (V): H 8.789 8.789 8.791 -0.002 RESID 44 (A): N 119.180 119.180 120.808 -1.628 RESID 44 (A): HA 3.984 3.984 4.095 -0.111 RESID 44 (A): C 179.167 179.167 178.116 1.051 RESID 44 (A): CA 55.225 55.225 54.889 0.336 RESID 44 (A): CB 18.995 18.995 18.741 0.254 RESID 44 (A): H 8.509 8.509 8.130 0.379 RESID 45 (T): N 135.586 135.586 105.193 30.393 RESID 45 (T): HA 4.338 4.338 4.335 0.003 RESID 45 (T): C 176.237 176.237 175.470 0.767 RESID 45 (T): CA 60.254 60.254 61.492 -1.238 RESID 45 (T): CB 70.261 70.261 70.529 -0.268 RESID 45 (T): H 6.713 6.713 7.502 -0.789 RESID 46 (G): N 110.977 110.977 111.824 -0.847 RESID 46 (G): C 172.096 172.096 174.704 -2.608 RESID 46 (G): CA 46.225 46.225 45.715 0.510 RESID 46 (G): H 7.835 7.835 8.133 -0.298 RESID 47 (R): N 118.086 118.086 117.850 0.236 RESID 47 (R): C 175.032 175.032 174.564 0.468 RESID 47 (R): CA 56.250 56.250 55.965 0.285 RESID 47 (R): CB 31.739 31.739 32.068 -0.329 RESID 47 (R): H 7.303 7.303 7.359 -0.056 RESID 48 (L): N 129.023 129.023 120.790 8.233 RESID 48 (L): HA 5.019 5.019 5.318 -0.299 RESID 48 (L): C 175.033 175.033 175.914 -0.881 RESID 48 (L): CA 53.250 53.250 53.330 -0.080 RESID 48 (L): CB 45.081 45.081 47.031 -1.950 RESID 48 (L): H 8.986 8.986 8.851 0.135 RESID 49 (T): N 123.008 123.008 117.979 5.029 RESID 49 (T): HA 4.964 4.964 5.306 -0.342 RESID 49 (T): C 173.475 173.475 172.595 0.880 RESID 49 (T): CA 61.752 61.752 61.728 0.024 RESID 49 (T): CB 69.756 69.756 71.367 -1.611 RESID 49 (T): H 9.154 9.154 8.185 0.969 RESID 50 (V): N 125.195 125.195 125.586 -0.391 RESID 50 (V): HA 5.182 5.182 4.948 0.234 RESID 50 (V): C 172.614 172.614 173.292 -0.678 RESID 50 (V): CA 58.762 58.762 60.387 -1.625 RESID 50 (V): CB 35.452 35.452 35.910 -0.458 RESID 50 (V): H 9.071 9.071 9.217 -0.146 RESID 51 (T): N 124.648 124.648 124.636 0.012 RESID 51 (T): HA 5.782 5.782 5.154 0.628 RESID 51 (T): C 174.684 174.684 173.329 1.355 RESID 51 (T): CA 61.248 61.248 60.889 0.359 RESID 51 (T): CB 70.265 70.265 69.945 0.319 RESID 51 (T): H 8.930 8.930 9.053 -0.123 RESID 52 (Y): N 124.648 124.648 123.587 1.061 RESID 52 (Y): HA 5.291 5.291 5.327 -0.036 RESID 52 (Y): C 171.408 171.408 172.895 -1.487 RESID 52 (Y): CA 55.245 55.245 55.541 -0.296 RESID 52 (Y): CB 41.754 41.754 41.119 0.635 RESID 52 (Y): H 9.603 9.603 8.538 1.065 RESID 53 (D): N 119.180 119.180 120.897 -1.717 RESID 53 (D): HA 4.965 4.965 5.107 -0.142 RESID 53 (D): CA 50.009 50.009 50.415 -0.406 RESID 53 (D): CB 41.558 41.558 43.074 -1.516 RESID 53 (D): H 8.481 8.481 8.279 0.202 RESID 54 (P): HA 5.373 5.373 5.022 0.351 RESID 54 (P): C 178.311 178.311 176.513 1.798 RESID 54 (P): CA 63.263 63.263 64.005 -0.742 RESID 54 (P): CB 32.243 32.243 31.849 0.394 RESID 55 (K): N 116.992 116.992 117.485 -0.493 RESID 55 (K): HA 4.120 4.120 4.490 -0.370 RESID 55 (K): C 177.802 177.802 177.997 -0.195 RESID 55 (K): CA 57.726 57.726 56.746 0.980 RESID 55 (K): CB 31.865 31.865 33.793 -1.928 RESID 55 (K): H 8.284 8.284 7.711 0.573 RESID 56 (Q): N 115.352 115.352 117.673 -2.321 RESID 56 (Q): HA 4.311 4.311 4.224 0.087 RESID 56 (Q): C 175.031 175.031 176.376 -1.345 RESID 56 (Q): CA 56.756 56.756 57.925 -1.169 RESID 56 (Q): CB 33.752 33.752 30.396 3.356 RESID 56 (Q): H 7.864 7.864 8.806 -0.942 RESID 57 (V): N 120.273 120.273 109.525 10.748 RESID 57 (V): HA 4.393 4.393 4.411 -0.018 RESID 57 (V): C 170.718 170.718 173.846 -3.128 RESID 57 (V): CA 59.772 59.772 59.995 -0.223 RESID 57 (V): CB 34.228 34.228 34.760 -0.531 RESID 57 (V): H 8.172 8.172 7.757 0.415 RESID 58 (S): N 116.992 116.992 113.066 3.926 RESID 58 (S): C 175.377 175.377 175.316 0.061 RESID 58 (S): CA 55.251 55.251 56.847 -1.597 RESID 58 (S): CB 66.750 66.750 66.580 0.170 RESID 58 (S): H 7.611 7.611 7.900 -0.289 RESID 59 (E): N 120.820 120.820 121.345 -0.525 RESID 59 (E): HA 3.358 3.358 3.846 -0.488 RESID 59 (E): C 178.308 178.308 178.285 0.023 RESID 59 (E): CA 59.743 59.743 58.620 1.123 RESID 59 (E): CB 29.240 29.240 28.558 0.682 RESID 59 (E): H 8.930 8.930 8.603 0.327 RESID 60 (I): N 118.086 118.086 120.108 -2.022 RESID 60 (I): HA 3.738 3.738 3.664 0.074 RESID 60 (I): C 177.448 177.448 178.217 -0.769 RESID 60 (I): CA 63.749 63.749 63.994 -0.245 RESID 60 (I): CB 37.515 37.515 36.747 0.768 RESID 60 (I): H 7.583 7.583 7.480 0.103 RESID 61 (T): N 119.727 119.727 114.449 5.278 RESID 61 (T): HA 3.766 3.766 3.968 -0.202 RESID 61 (T): C 177.104 177.104 175.800 1.304 RESID 61 (T): CA 66.264 66.264 66.951 -0.687 RESID 61 (T): CB 68.245 68.245 68.523 -0.278 RESID 61 (T): H 7.471 7.471 7.949 -0.478 RESID 62 (I): N 121.367 121.367 119.660 1.707 RESID 62 (I): HA 3.031 3.031 3.971 -0.940 RESID 62 (I): C 176.756 176.756 176.645 0.111 RESID 62 (I): CA 65.760 65.760 62.245 3.515 RESID 62 (I): CB 38.251 38.251 38.138 0.113 RESID 62 (I): H 7.259 7.259 7.289 -0.030 RESID 63 (Q): N 117.539 117.539 121.788 -4.249 RESID 63 (Q): HA 3.602 3.602 3.817 -0.215 RESID 63 (Q): C 179.172 179.172 178.204 0.968 RESID 63 (Q): CA 59.755 59.755 60.033 -0.278 RESID 63 (Q): CB 27.734 27.734 28.639 -0.905 RESID 63 (Q): H 7.976 7.976 8.758 -0.782 RESID 64 (E): N 119.180 119.180 116.719 2.461 RESID 64 (E): HA 3.874 3.874 4.070 -0.196 RESID 64 (E): C 179.866 179.866 178.949 0.917 RESID 64 (E): CA 59.259 59.259 58.861 0.398 RESID 64 (E): CB 29.700 29.700 29.231 0.469 RESID 64 (E): H 8.622 8.622 8.310 0.312 RESID 65 (R): N 119.727 119.727 120.355 -0.628 RESID 65 (R): HA 4.093 4.093 4.248 -0.155 RESID 65 (R): C 178.310 178.310 178.324 -0.014 RESID 65 (R): CA 57.256 57.256 57.799 -0.543 RESID 65 (R): CB 28.748 28.748 29.942 -1.194 RESID 65 (R): H 7.891 7.891 7.338 0.553 RESID 66 (I): N 118.086 118.086 120.495 -2.409 RESID 66 (I): HA 3.547 3.547 3.762 -0.215 RESID 66 (I): C 178.311 178.311 177.879 0.432 RESID 66 (I): CA 64.745 64.745 65.737 -0.993 RESID 66 (I): CB 37.681 37.681 37.989 -0.307 RESID 66 (I): H 7.443 7.443 8.353 -0.910 RESID 67 (A): N 121.914 121.914 121.307 0.607 RESID 67 (A): HA 4.529 4.529 4.411 0.118 RESID 67 (A): C 182.626 182.626 178.933 3.693 RESID 67 (A): CA 54.250 54.250 54.541 -0.291 RESID 67 (A): CB 17.735 17.735 18.501 -0.766 RESID 67 (A): H 8.116 8.116 8.484 -0.368 RESID 68 (A): N 121.367 121.367 120.566 0.801 RESID 68 (A): HA 4.012 4.012 4.134 -0.122 RESID 68 (A): C 179.690 179.690 179.218 0.472 RESID 68 (A): CA 54.259 54.259 54.133 0.126 RESID 68 (A): CB 18.221 18.221 18.383 -0.162 RESID 68 (A): H 7.948 7.948 7.501 0.447 RESID 69 (L): N 116.445 116.445 116.922 -0.477 RESID 69 (L): HA 4.147 4.147 3.978 0.169 RESID 69 (L): C 176.931 176.931 176.915 0.016 RESID 69 (L): CA 55.245 55.245 55.714 -0.469 RESID 69 (L): CB 43.241 43.241 41.553 1.688 RESID 69 (L): H 7.247 7.247 7.488 -0.241 RESID 70 (G): N 103.867 103.867 103.184 0.683 RESID 70 (G): C 173.651 173.651 173.852 -0.201 RESID 70 (G): CA 44.472 44.472 44.373 0.099 RESID 70 (G): H 7.668 7.668 7.099 0.569 RESID 71 (Y): N 119.180 119.180 117.724 1.456 RESID 71 (Y): C 174.513 174.513 174.675 -0.162 RESID 71 (Y): CA 57.020 57.020 55.277 1.743 RESID 71 (Y): CB 39.502 39.502 40.044 -0.542 RESID 71 (Y): H 6.798 6.798 7.498 -0.700 RESID 72 (T): N 109.883 109.883 112.350 -2.467 RESID 72 (T): C 173.998 173.998 172.829 1.169 RESID 72 (T): CA 60.249 60.249 60.902 -0.653 RESID 72 (T): CB 71.254 71.254 70.430 0.824 RESID 72 (T): H 8.144 8.144 8.359 -0.215 RESID 73 (L): N 122.461 122.461 119.307 3.154 RESID 73 (L): HA 5.046 5.046 5.400 -0.354 RESID 73 (L): C 174.168 174.168 175.057 -0.889 RESID 73 (L): CA 53.252 53.252 53.181 0.071 RESID 73 (L): CB 43.743 43.743 46.451 -2.708 RESID 73 (L): H 8.397 8.397 8.353 0.044 RESID 74 (A): N 125.195 125.195 123.141 2.054 RESID 74 (A): HA 4.338 4.338 4.731 -0.393 RESID 74 (A): C 176.931 176.931 175.700 1.231 RESID 74 (A): CA 55.254 55.254 51.884 3.370 RESID 74 (A): CB 18.225 18.225 21.373 -3.148 RESID 74 (A): H 8.200 8.200 8.693 -0.493 RESID 75 (E): N 120.820 120.820 124.685 -3.865 RESID 75 (E): HA 4.474 4.474 4.802 -0.328 RESID 75 (E): CA 54.458 54.458 52.147 2.311 RESID 75 (E): CB 29.591 29.591 30.877 -1.286 RESID 75 (E): H 8.397 8.397 8.656 -0.259 N HA C CA CB H RESID 8 (K): 3.316 -0.272 -0.002 0.099 1.323 0.039 RESID 9 (T): 3.644 0.358 0.319 0.530 1.027 0.143 RESID 10 (Q): 4.911 ----- 0.328 -1.062 3.014 0.932 RESID 11 (Q): 1.551 0.309 0.598 -1.116 -1.273 -0.068 RESID 12 (M): 4.251 ----- -0.162 -0.593 0.709 0.489 RESID 13 (Q): 2.302 ----- 0.643 -0.322 0.159 0.467 RESID 14 (V): 4.310 ----- 1.177 0.444 -2.190 0.210 RESID 15 (G): 6.231 ----- -0.104 -0.054 ----- 0.381 RESID 16 (G): -6.427 ----- 2.164 -0.237 ----- -0.401 RESID 17 (M): -0.262 ----- 0.995 3.074 0.672 0.526 RESID 18 (R): 6.513 ----- -0.146 0.990 5.540 2.836 RESID 19 (C): -4.907 ----- ----- -1.542 0.089 0.231 RESID 20 (A): ----- ----- ----- -3.668 0.339 ----- RESID 21 (A): -1.955 0.118 1.458 -0.094 0.121 ----- RESID 22 (C): 4.216 -0.522 0.993 4.127 2.830 0.089 RESID 23 (A): -4.234 -0.371 0.271 0.013 0.787 -1.913 RESID 24 (S): -0.102 -0.107 0.236 -0.490 -0.237 -0.232 RESID 25 (S): -2.283 -0.786 1.159 0.805 -0.559 0.398 RESID 26 (I): -0.878 -0.461 -0.423 1.509 0.187 -0.388 RESID 27 (E): -1.608 -0.548 -0.330 1.571 0.351 -0.511 RESID 28 (R): -4.375 -0.224 1.992 0.369 0.700 0.627 RESID 29 (A): -2.674 -0.317 2.183 0.683 -0.189 -0.082 RESID 30 (L): -3.910 -0.138 0.716 0.228 -0.729 -0.544 RESID 31 (E): -0.001 -0.485 0.292 0.852 -0.541 0.234 RESID 32 (R): -4.567 -0.266 -0.205 -0.241 -0.873 -0.842 RESID 33 (L): 0.754 0.085 -0.380 -1.002 -0.300 -0.134 RESID 34 (K): 4.674 -0.273 -1.492 1.603 -1.077 0.157 RESID 35 (G): 3.234 ----- 1.099 -0.660 ----- -0.178 RESID 36 (V): 0.498 -0.129 0.114 0.074 -0.808 0.046 RESID 37 (A): 1.928 -0.308 1.041 1.053 -0.780 0.150 RESID 38 (E): -3.463 -0.068 -0.270 -1.115 0.998 -0.276 RESID 39 (A): -0.091 -0.143 -0.788 -0.100 0.795 0.713 RESID 40 (S): -1.170 -0.086 0.358 -1.657 -0.485 -0.382 RESID 41 (V): 3.525 ----- -1.286 -1.764 1.249 0.639 RESID 42 (T): -2.531 -0.059 0.146 -1.207 0.401 -0.506 RESID 43 (V): 0.507 -0.312 -1.546 -2.660 0.710 -0.002 RESID 44 (A): -1.628 -0.111 1.051 0.336 0.254 0.379 RESID 45 (T): 30.393 0.003 0.767 -1.238 -0.268 -0.789 RESID 46 (G): -0.847 ----- -2.608 0.510 ----- -0.298 RESID 47 (R): 0.236 ----- 0.468 0.285 -0.329 -0.056 RESID 48 (L): 8.233 -0.299 -0.881 -0.080 -1.950 0.135 RESID 49 (T): 5.029 -0.342 0.880 0.024 -1.611 0.969 RESID 50 (V): -0.391 0.234 -0.678 -1.625 -0.458 -0.146 RESID 51 (T): 0.012 0.628 1.355 0.359 0.319 -0.123 RESID 52 (Y): 1.061 -0.036 -1.487 -0.296 0.635 1.065 RESID 53 (D): -1.717 -0.142 ----- -0.406 -1.516 0.202 RESID 54 (P): ----- 0.351 1.798 -0.742 0.394 ----- RESID 55 (K): -0.493 -0.370 -0.195 0.980 -1.928 0.573 RESID 56 (Q): -2.321 0.087 -1.345 -1.169 3.356 -0.942 RESID 57 (V): 10.748 -0.018 -3.128 -0.223 -0.531 0.415 RESID 58 (S): 3.926 ----- 0.061 -1.597 0.170 -0.289 RESID 59 (E): -0.525 -0.488 0.023 1.123 0.682 0.327 RESID 60 (I): -2.022 0.074 -0.769 -0.245 0.768 0.103 RESID 61 (T): 5.278 -0.202 1.304 -0.687 -0.278 -0.478 RESID 62 (I): 1.707 -0.940 0.111 3.515 0.113 -0.030 RESID 63 (Q): -4.249 -0.215 0.968 -0.278 -0.905 -0.782 RESID 64 (E): 2.461 -0.196 0.917 0.398 0.469 0.312 RESID 65 (R): -0.628 -0.155 -0.014 -0.543 -1.194 0.553 RESID 66 (I): -2.409 -0.215 0.432 -0.993 -0.307 -0.910 RESID 67 (A): 0.607 0.118 3.693 -0.291 -0.766 -0.368 RESID 68 (A): 0.801 -0.122 0.472 0.126 -0.162 0.447 RESID 69 (L): -0.477 0.169 0.016 -0.469 1.688 -0.241 RESID 70 (G): 0.683 ----- -0.201 0.099 ----- 0.569 RESID 71 (Y): 1.456 ----- -0.162 1.743 -0.542 -0.700 RESID 72 (T): -2.467 ----- 1.169 -0.653 0.824 -0.215 RESID 73 (L): 3.154 -0.354 -0.889 0.071 -2.708 0.044 RESID 74 (A): 2.054 -0.393 1.231 3.370 -3.148 -0.493 RESID 75 (E): -3.865 -0.328 ----- 2.311 -1.286 -0.259 DATA CS_STAT_INFO N RMS: 5.019 ppm Count: 67 Average Difference: -0.993 +/- 4.957 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 51 Average Difference: 0.168 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.133 ppm Count: 65 Average Difference: -0.238 +/- 1.116 ppm DATA CS_STAT_INFO CA RMS: 1.331 ppm Count: 69 Average Difference: -0.017 +/- 1.340 ppm DATA CS_STAT_INFO CB RMS: 1.375 ppm Count: 64 Average Difference: -0.042 +/- 1.385 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 66 Average Difference: -0.021 +/- 0.629 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 7 (L): N 119.727 119.727 120.813 -1.086 RESID 7 (L): HA 4.338 4.338 4.595 -0.257 RESID 7 (L): C 176.410 176.410 176.400 0.010 RESID 7 (L): CA 54.010 54.010 54.404 -0.394 RESID 7 (L): CB 43.226 43.226 42.893 0.333 RESID 7 (L): H 7.919 7.919 8.271 -0.352 RESID 8 (K): N 123.008 123.008 120.741 2.267 RESID 8 (K): HA 4.365 4.365 4.708 -0.343 RESID 8 (K): C 174.512 174.512 175.747 -1.235 RESID 8 (K): CA 54.741 54.741 54.301 0.440 RESID 8 (K): CB 35.723 35.723 34.054 1.669 RESID 8 (K): H 8.650 8.650 8.532 0.118 RESID 9 (T): N 120.273 120.273 121.193 -0.920 RESID 9 (T): HA 5.372 5.372 4.618 0.754 RESID 9 (T): C 174.170 174.170 174.467 -0.297 RESID 9 (T): CA 61.756 61.756 63.045 -1.289 RESID 9 (T): CB 70.757 70.757 69.491 1.266 RESID 9 (T): H 8.481 8.481 8.429 0.052 RESID 10 (Q): N 126.836 126.836 125.104 1.732 RESID 10 (Q): C 173.651 173.651 173.576 0.075 RESID 10 (Q): CA 54.236 54.236 54.885 -0.649 RESID 10 (Q): CB 34.484 34.484 32.768 1.716 RESID 10 (Q): H 9.295 9.295 8.489 0.806 RESID 11 (Q): N 121.367 121.367 123.118 -1.751 RESID 11 (Q): HA 5.646 5.646 4.792 0.854 RESID 11 (Q): C 176.069 176.069 175.160 0.909 RESID 11 (Q): CA 53.760 53.760 56.095 -2.335 RESID 11 (Q): CB 31.237 31.237 30.241 0.996 RESID 11 (Q): H 8.425 8.425 8.641 -0.216 RESID 12 (M): N 120.273 120.273 123.791 -3.518 RESID 12 (M): C 173.824 173.824 174.005 -0.181 RESID 12 (M): CA 54.598 54.598 54.651 -0.053 RESID 12 (M): CB 37.258 37.258 36.714 0.544 RESID 12 (M): H 9.294 9.294 9.025 0.269 RESID 13 (Q): N 122.461 122.461 125.190 -2.729 RESID 13 (Q): C 174.863 174.863 174.140 0.723 RESID 13 (Q): CA 54.753 54.753 55.935 -1.182 RESID 13 (Q): CB 30.243 30.243 29.822 0.421 RESID 13 (Q): H 8.790 8.790 8.406 0.384 RESID 14 (V): N 126.289 126.289 122.115 4.174 RESID 14 (V): C 176.586 176.586 175.563 1.023 RESID 14 (V): CA 61.255 61.255 60.925 0.330 RESID 14 (V): CB 33.467 33.467 35.847 -2.380 RESID 14 (V): H 8.930 8.930 8.262 0.668 RESID 15 (G): N 117.539 117.539 111.697 5.842 RESID 15 (G): C 173.997 173.997 173.905 0.092 RESID 15 (G): CA 44.245 44.245 43.913 0.332 RESID 15 (G): H 9.351 9.351 8.615 0.736 RESID 16 (G): N 107.149 107.149 111.576 -4.427 RESID 16 (G): C 176.067 176.067 174.142 1.925 RESID 16 (G): CA 45.256 45.256 45.954 -0.698 RESID 16 (G): H 8.284 8.284 8.548 -0.264 RESID 17 (M): N 118.633 118.633 119.225 -0.592 RESID 17 (M): C 177.102 177.102 175.785 1.317 RESID 17 (M): CA 57.740 57.740 55.773 1.966 RESID 17 (M): CB 34.243 34.243 32.817 1.426 RESID 17 (M): H 8.509 8.509 7.730 0.779 RESID 18 (R): N 126.836 126.836 121.317 5.519 RESID 18 (R): C 175.032 175.032 175.224 -0.192 RESID 18 (R): CA 57.239 57.239 56.688 0.551 RESID 18 (R): CB 32.744 32.744 27.893 4.851 RESID 18 (R): H 10.782 10.782 7.873 2.909 RESID 19 (C): N 114.805 114.805 120.875 -6.070 RESID 19 (C): CA 56.217 56.217 57.912 -1.695 RESID 19 (C): CB 30.413 30.413 29.984 0.429 RESID 19 (C): H 8.425 8.425 7.845 0.580 RESID 20 (A): CA 51.257 51.257 53.656 -2.399 RESID 20 (A): CB 19.247 19.247 18.718 0.529 RESID 21 (A): N 118.906 118.906 127.268 -8.362 RESID 21 (A): HA 4.147 4.147 3.994 0.153 RESID 21 (A): C 180.553 180.553 179.084 1.469 RESID 21 (A): CA 54.756 54.756 53.859 0.897 RESID 21 (A): CB 18.233 18.233 17.328 0.905 RESID 22 (C): N 121.914 121.914 119.081 2.833 RESID 22 (C): HA 3.821 3.821 4.293 -0.472 RESID 22 (C): C 177.966 177.966 176.987 0.979 RESID 22 (C): CA 64.748 64.748 62.270 2.478 RESID 22 (C): CB 29.245 29.245 27.262 1.983 RESID 22 (C): H 7.640 7.640 7.973 -0.333 RESID 23 (A): N 119.180 119.180 122.806 -3.626 RESID 23 (A): HA 3.603 3.603 4.142 -0.539 RESID 23 (A): C 179.173 179.173 178.192 0.981 RESID 23 (A): CA 55.258 55.258 54.381 0.877 RESID 23 (A): CB 18.741 18.741 17.938 0.803 RESID 23 (A): H 6.629 6.629 8.530 -1.901 RESID 24 (S): N 112.618 112.618 112.651 -0.033 RESID 24 (S): HA 4.147 4.147 4.224 -0.077 RESID 24 (S): C 176.764 176.764 176.394 0.370 RESID 24 (S): CA 61.259 61.259 60.530 0.729 RESID 24 (S): CB 62.754 62.754 62.883 -0.129 RESID 24 (S): H 7.752 7.752 8.306 -0.554 RESID 25 (S): N 116.992 116.992 118.579 -1.587 RESID 25 (S): HA 3.521 3.521 4.380 -0.859 RESID 25 (S): C 177.448 177.448 175.545 1.903 RESID 25 (S): CA 61.870 61.870 60.652 1.218 RESID 25 (S): CB 62.751 62.751 63.251 -0.500 RESID 25 (S): H 7.989 7.989 7.716 0.273 RESID 26 (I): N 122.461 122.461 122.991 -0.530 RESID 26 (I): HA 3.330 3.330 4.015 -0.685 RESID 26 (I): C 176.930 176.930 177.108 -0.178 RESID 26 (I): CA 66.255 66.255 63.617 2.639 RESID 26 (I): CB 38.237 38.237 38.524 -0.287 RESID 26 (I): H 7.583 7.583 7.669 -0.086 RESID 27 (E): N 116.992 116.992 119.730 -2.738 RESID 27 (E): HA 3.466 3.466 4.033 -0.567 RESID 27 (E): C 178.916 178.916 178.831 0.085 RESID 27 (E): CA 60.753 60.753 58.982 1.771 RESID 27 (E): CB 29.707 29.707 29.826 -0.119 RESID 27 (E): H 8.004 8.004 8.423 -0.419 RESID 28 (R): N 114.805 114.805 119.291 -4.486 RESID 28 (R): HA 3.956 3.956 4.098 -0.142 RESID 28 (R): C 179.517 179.517 178.553 0.964 RESID 28 (R): CA 58.752 58.752 59.242 -0.490 RESID 28 (R): CB 30.746 30.746 30.240 0.506 RESID 28 (R): H 8.256 8.256 7.759 0.497 RESID 29 (A): N 118.633 118.633 120.856 -2.223 RESID 29 (A): HA 3.957 3.957 4.198 -0.241 RESID 29 (A): C 181.073 181.073 179.251 1.822 RESID 29 (A): CA 54.749 54.749 54.135 0.614 RESID 29 (A): CB 18.729 18.729 18.370 0.359 RESID 29 (A): H 7.555 7.555 7.859 -0.304 RESID 30 (L): N 115.899 115.899 119.904 -4.005 RESID 30 (L): HA 3.984 3.984 4.086 -0.102 RESID 30 (L): C 178.658 178.658 177.620 1.038 RESID 30 (L): CA 57.221 57.221 57.074 0.147 RESID 30 (L): CB 41.248 41.248 41.949 -0.701 RESID 30 (L): H 7.976 7.976 7.875 0.101 RESID 31 (E): N 115.899 115.899 115.383 0.516 RESID 31 (E): HA 3.738 3.738 4.229 -0.491 RESID 31 (E): C 177.793 177.793 177.827 -0.034 RESID 31 (E): CA 58.727 58.727 57.831 0.896 RESID 31 (E): CB 29.241 29.241 29.863 -0.622 RESID 31 (E): H 8.116 8.116 8.079 0.037 RESID 32 (R): N 114.258 114.258 118.338 -4.080 RESID 32 (R): HA 4.147 4.147 4.504 -0.357 RESID 32 (R): C 176.757 176.757 176.804 -0.047 RESID 32 (R): CA 56.250 56.250 55.888 0.362 RESID 32 (R): CB 30.744 30.744 31.902 -1.158 RESID 32 (R): H 6.854 6.854 7.844 -0.990 RESID 33 (L): N 123.008 123.008 121.153 1.855 RESID 33 (L): HA 4.202 4.202 4.221 -0.019 RESID 33 (L): C 176.412 176.412 176.530 -0.118 RESID 33 (L): CA 54.249 54.249 54.957 -0.708 RESID 33 (L): CB 41.739 41.739 42.596 -0.857 RESID 33 (L): H 7.501 7.501 7.454 0.047 RESID 34 (K): N 127.383 127.383 120.817 6.566 RESID 34 (K): HA 3.874 3.874 4.342 -0.468 RESID 34 (K): C 176.412 176.412 177.710 -1.298 RESID 34 (K): CA 58.242 58.242 56.477 1.764 RESID 34 (K): CB 31.746 31.746 32.495 -0.749 RESID 34 (K): H 8.341 8.341 8.632 -0.291 RESID 35 (G): N 111.524 111.524 111.030 0.494 RESID 35 (G): C 175.715 175.715 172.950 2.765 RESID 35 (G): CA 45.488 45.488 45.861 -0.374 RESID 35 (G): H 8.509 8.509 8.927 -0.418 RESID 36 (V): N 122.461 122.461 117.160 5.301 RESID 36 (V): HA 3.874 3.874 4.828 -0.954 RESID 36 (V): C 175.032 175.032 173.686 1.346 RESID 36 (V): CA 63.757 63.757 60.438 3.319 RESID 36 (V): CB 31.250 31.250 33.141 -1.891 RESID 36 (V): H 7.892 7.892 7.437 0.455 RESID 37 (A): N 131.758 131.758 131.458 0.300 RESID 37 (A): HA 4.365 4.365 4.661 -0.296 RESID 37 (A): C 177.619 177.619 176.985 0.634 RESID 37 (A): CA 53.246 53.246 52.362 0.884 RESID 37 (A): CB 20.722 20.722 20.807 -0.085 RESID 37 (A): H 9.042 9.042 8.804 0.238 RESID 38 (E): N 114.258 114.258 119.019 -4.761 RESID 38 (E): HA 4.501 4.501 4.545 -0.044 RESID 38 (E): C 173.651 173.651 174.035 -0.384 RESID 38 (E): CA 55.577 55.577 57.021 -1.444 RESID 38 (E): CB 33.666 33.666 32.200 1.466 RESID 38 (E): H 7.555 7.555 7.784 -0.229 RESID 39 (A): N 125.742 125.742 127.282 -1.540 RESID 39 (A): HA 5.101 5.101 4.864 0.237 RESID 39 (A): C 175.033 175.033 175.468 -0.435 RESID 39 (A): CA 51.280 51.280 51.083 0.197 RESID 39 (A): CB 23.237 23.237 22.372 0.865 RESID 39 (A): H 9.014 9.014 8.243 0.771 RESID 40 (S): N 113.711 113.711 115.910 -2.199 RESID 40 (S): HA 4.855 4.855 5.140 -0.285 RESID 40 (S): C 173.824 173.824 173.631 0.193 RESID 40 (S): CA 56.254 56.254 57.805 -1.551 RESID 40 (S): CB 65.255 65.255 65.962 -0.707 RESID 40 (S): H 8.481 8.481 8.856 -0.375 RESID 41 (V): N 129.570 129.570 122.961 6.609 RESID 41 (V): C 175.204 175.204 175.522 -0.318 RESID 41 (V): CA 60.265 60.265 60.623 -0.358 RESID 41 (V): CB 33.743 33.743 32.065 1.678 RESID 41 (V): H 10.164 10.164 9.191 0.973 RESID 42 (T): N 123.008 123.008 120.476 2.532 RESID 42 (T): HA 4.392 4.392 4.635 -0.243 RESID 42 (T): C 175.030 175.030 174.490 0.540 RESID 42 (T): CA 60.760 60.760 61.008 -0.248 RESID 42 (T): CB 69.255 69.255 70.542 -1.287 RESID 42 (T): H 8.453 8.453 8.428 0.025 RESID 43 (V): N 128.476 128.476 127.836 0.640 RESID 43 (V): HA 3.302 3.302 3.675 -0.373 RESID 43 (V): C 176.067 176.067 177.620 -1.553 RESID 43 (V): CA 63.268 63.268 65.333 -2.065 RESID 43 (V): CB 32.227 32.227 31.367 0.860 RESID 43 (V): H 8.789 8.789 8.821 -0.032 RESID 44 (A): N 119.180 119.180 120.583 -1.403 RESID 44 (A): HA 3.984 3.984 4.187 -0.203 RESID 44 (A): C 179.167 179.167 178.260 0.907 RESID 44 (A): CA 55.225 55.225 54.901 0.324 RESID 44 (A): CB 18.995 18.995 18.817 0.178 RESID 44 (A): H 8.509 8.509 8.190 0.319 RESID 45 (T): N 135.586 135.586 105.383 30.203 RESID 45 (T): HA 4.338 4.338 4.258 0.080 RESID 45 (T): C 176.237 176.237 175.067 1.170 RESID 45 (T): CA 60.254 60.254 61.524 -1.270 RESID 45 (T): CB 70.261 70.261 70.080 0.181 RESID 45 (T): H 6.713 6.713 7.541 -0.828 RESID 46 (G): N 110.977 110.977 111.782 -0.805 RESID 46 (G): C 172.096 172.096 173.948 -1.852 RESID 46 (G): CA 46.225 46.225 45.624 0.601 RESID 46 (G): H 7.835 7.835 7.883 -0.048 RESID 47 (R): N 118.086 118.086 116.525 1.561 RESID 47 (R): C 175.032 175.032 173.794 1.238 RESID 47 (R): CA 56.250 56.250 54.307 1.943 RESID 47 (R): CB 31.739 31.739 33.273 -1.534 RESID 47 (R): H 7.303 7.303 7.602 -0.299 RESID 48 (L): N 129.023 129.023 118.806 10.217 RESID 48 (L): HA 5.019 5.019 5.125 -0.106 RESID 48 (L): C 175.033 175.033 175.208 -0.175 RESID 48 (L): CA 53.250 53.250 53.931 -0.681 RESID 48 (L): CB 45.081 45.081 47.197 -2.115 RESID 48 (L): H 8.986 8.986 8.588 0.398 RESID 49 (T): N 123.008 123.008 117.607 5.401 RESID 49 (T): HA 4.964 4.964 5.369 -0.405 RESID 49 (T): C 173.475 173.475 172.621 0.854 RESID 49 (T): CA 61.752 61.752 61.795 -0.043 RESID 49 (T): CB 69.756 69.756 71.238 -1.482 RESID 49 (T): H 9.154 9.154 8.379 0.775 RESID 50 (V): N 125.195 125.195 125.153 0.042 RESID 50 (V): HA 5.182 5.182 4.518 0.664 RESID 50 (V): C 172.614 172.614 173.495 -0.881 RESID 50 (V): CA 58.762 58.762 60.745 -1.984 RESID 50 (V): CB 35.452 35.452 36.483 -1.031 RESID 50 (V): H 9.071 9.071 9.277 -0.206 RESID 51 (T): N 124.648 124.648 125.723 -1.075 RESID 51 (T): HA 5.782 5.782 5.254 0.528 RESID 51 (T): C 174.684 174.684 173.117 1.567 RESID 51 (T): CA 61.248 61.248 61.068 0.180 RESID 51 (T): CB 70.265 70.265 69.101 1.164 RESID 51 (T): H 8.930 8.930 8.233 0.697 RESID 52 (Y): N 124.648 124.648 124.323 0.325 RESID 52 (Y): HA 5.291 5.291 5.571 -0.280 RESID 52 (Y): C 171.408 171.408 173.237 -1.829 RESID 52 (Y): CA 55.245 55.245 55.076 0.169 RESID 52 (Y): CB 41.754 41.754 41.311 0.443 RESID 52 (Y): H 9.603 9.603 8.293 1.310 RESID 53 (D): N 119.180 119.180 118.639 0.541 RESID 53 (D): HA 4.965 4.965 4.903 0.062 RESID 53 (D): CA 50.009 50.009 50.589 -0.580 RESID 53 (D): CB 41.558 41.558 42.188 -0.630 RESID 53 (D): H 8.481 8.481 8.196 0.285 RESID 54 (P): HA 5.373 5.373 4.639 0.734 RESID 54 (P): C 178.311 178.311 176.225 2.086 RESID 54 (P): CA 63.263 63.263 63.456 -0.193 RESID 54 (P): CB 32.243 32.243 31.973 0.270 RESID 55 (K): N 116.992 116.992 118.703 -1.711 RESID 55 (K): HA 4.120 4.120 4.490 -0.370 RESID 55 (K): C 177.802 177.802 177.923 -0.121 RESID 55 (K): CA 57.726 57.726 57.122 0.604 RESID 55 (K): CB 31.865 31.865 33.844 -1.979 RESID 55 (K): H 8.284 8.284 8.237 0.047 RESID 56 (Q): N 115.352 115.352 118.204 -2.852 RESID 56 (Q): HA 4.311 4.311 4.424 -0.113 RESID 56 (Q): C 175.031 175.031 175.912 -0.881 RESID 56 (Q): CA 56.756 56.756 57.219 -0.463 RESID 56 (Q): CB 33.752 33.752 30.228 3.524 RESID 56 (Q): H 7.864 7.864 8.902 -1.038 RESID 57 (V): N 120.273 120.273 112.951 7.322 RESID 57 (V): HA 4.393 4.393 4.503 -0.110 RESID 57 (V): C 170.718 170.718 174.211 -3.493 RESID 57 (V): CA 59.772 59.772 59.126 0.646 RESID 57 (V): CB 34.228 34.228 34.352 -0.124 RESID 57 (V): H 8.172 8.172 8.430 -0.258 RESID 58 (S): N 116.992 116.992 111.526 5.466 RESID 58 (S): C 175.377 175.377 175.432 -0.055 RESID 58 (S): CA 55.251 55.251 57.697 -2.446 RESID 58 (S): CB 66.750 66.750 64.740 2.010 RESID 58 (S): H 7.611 7.611 8.017 -0.406 RESID 59 (E): N 120.820 120.820 121.265 -0.445 RESID 59 (E): HA 3.358 3.358 3.695 -0.337 RESID 59 (E): C 178.308 178.308 177.553 0.755 RESID 59 (E): CA 59.743 59.743 58.600 1.143 RESID 59 (E): CB 29.240 29.240 28.743 0.497 RESID 59 (E): H 8.930 8.930 8.907 0.023 RESID 60 (I): N 118.086 118.086 120.783 -2.697 RESID 60 (I): HA 3.738 3.738 3.725 0.013 RESID 60 (I): C 177.448 177.448 178.214 -0.766 RESID 60 (I): CA 63.749 63.749 63.035 0.714 RESID 60 (I): CB 37.515 37.515 36.425 1.090 RESID 60 (I): H 7.583 7.583 7.556 0.027 RESID 61 (T): N 119.727 119.727 114.905 4.822 RESID 61 (T): HA 3.766 3.766 3.960 -0.194 RESID 61 (T): C 177.104 177.104 175.898 1.206 RESID 61 (T): CA 66.264 66.264 66.353 -0.089 RESID 61 (T): CB 68.245 68.245 68.768 -0.523 RESID 61 (T): H 7.471 7.471 7.992 -0.521 RESID 62 (I): N 121.367 121.367 119.505 1.862 RESID 62 (I): HA 3.031 3.031 4.131 -1.100 RESID 62 (I): C 176.756 176.756 176.439 0.317 RESID 62 (I): CA 65.760 65.760 61.552 4.208 RESID 62 (I): CB 38.251 38.251 38.618 -0.367 RESID 62 (I): H 7.259 7.259 7.354 -0.095 RESID 63 (Q): N 117.539 117.539 121.469 -3.930 RESID 63 (Q): HA 3.602 3.602 3.857 -0.255 RESID 63 (Q): C 179.172 179.172 177.969 1.203 RESID 63 (Q): CA 59.755 59.755 59.994 -0.239 RESID 63 (Q): CB 27.734 27.734 28.563 -0.829 RESID 63 (Q): H 7.976 7.976 8.670 -0.694 RESID 64 (E): N 119.180 119.180 117.020 2.160 RESID 64 (E): HA 3.874 3.874 4.158 -0.284 RESID 64 (E): C 179.866 179.866 177.795 2.071 RESID 64 (E): CA 59.259 59.259 58.105 1.155 RESID 64 (E): CB 29.700 29.700 29.251 0.449 RESID 64 (E): H 8.622 8.622 7.752 0.870 RESID 65 (R): N 119.727 119.727 119.931 -0.204 RESID 65 (R): HA 4.093 4.093 4.322 -0.229 RESID 65 (R): C 178.310 178.310 177.965 0.345 RESID 65 (R): CA 57.256 57.256 57.644 -0.388 RESID 65 (R): CB 28.748 28.748 30.884 -2.136 RESID 65 (R): H 7.891 7.891 7.365 0.526 RESID 66 (I): N 118.086 118.086 120.735 -2.649 RESID 66 (I): HA 3.547 3.547 3.575 -0.028 RESID 66 (I): C 178.311 178.311 177.494 0.817 RESID 66 (I): CA 64.745 64.745 65.845 -1.100 RESID 66 (I): CB 37.681 37.681 38.078 -0.397 RESID 66 (I): H 7.443 7.443 8.389 -0.946 RESID 67 (A): N 121.914 121.914 120.064 1.850 RESID 67 (A): HA 4.529 4.529 4.491 0.038 RESID 67 (A): C 182.626 182.626 178.673 3.953 RESID 67 (A): CA 54.250 54.250 54.065 0.185 RESID 67 (A): CB 17.735 17.735 18.569 -0.834 RESID 67 (A): H 8.116 8.116 8.414 -0.298 RESID 68 (A): N 121.367 121.367 120.821 0.546 RESID 68 (A): HA 4.012 4.012 4.175 -0.163 RESID 68 (A): C 179.690 179.690 178.796 0.894 RESID 68 (A): CA 54.259 54.259 53.981 0.278 RESID 68 (A): CB 18.221 18.221 18.708 -0.487 RESID 68 (A): H 7.948 7.948 7.297 0.651 RESID 69 (L): N 116.445 116.445 116.887 -0.442 RESID 69 (L): HA 4.147 4.147 4.023 0.124 RESID 69 (L): C 176.931 176.931 176.955 -0.024 RESID 69 (L): CA 55.245 55.245 54.941 0.303 RESID 69 (L): CB 43.241 43.241 40.529 2.712 RESID 69 (L): H 7.247 7.247 7.743 -0.496 RESID 70 (G): N 103.867 103.867 104.943 -1.076 RESID 70 (G): C 173.651 173.651 174.964 -1.313 RESID 70 (G): CA 44.472 44.472 45.397 -0.925 RESID 70 (G): H 7.668 7.668 7.216 0.452 RESID 71 (Y): N 119.180 119.180 118.759 0.421 RESID 71 (Y): C 174.513 174.513 175.586 -1.073 RESID 71 (Y): CA 57.020 57.020 55.644 1.376 RESID 71 (Y): CB 39.502 39.502 39.171 0.331 RESID 71 (Y): H 6.798 6.798 7.541 -0.743 RESID 72 (T): N 109.883 109.883 111.611 -1.728 RESID 72 (T): C 173.998 173.998 172.911 1.087 RESID 72 (T): CA 60.249 60.249 60.959 -0.710 RESID 72 (T): CB 71.254 71.254 70.422 0.832 RESID 72 (T): H 8.144 8.144 8.627 -0.483 RESID 73 (L): N 122.461 122.461 118.331 4.130 RESID 73 (L): HA 5.046 5.046 5.596 -0.550 RESID 73 (L): C 174.168 174.168 174.667 -0.499 RESID 73 (L): CA 53.252 53.252 53.099 0.153 RESID 73 (L): CB 43.743 43.743 46.527 -2.784 RESID 73 (L): H 8.397 8.397 8.405 -0.008 RESID 74 (A): N 125.195 125.195 120.658 4.537 RESID 74 (A): HA 4.338 4.338 4.643 -0.305 RESID 74 (A): C 176.931 176.931 175.054 1.877 RESID 74 (A): CA 55.254 55.254 52.276 2.978 RESID 74 (A): CB 18.225 18.225 22.454 -4.229 RESID 74 (A): H 8.200 8.200 8.506 -0.306 RESID 75 (E): N 120.820 120.820 122.172 -1.352 RESID 75 (E): HA 4.474 4.474 4.929 -0.455 RESID 75 (E): CA 54.458 54.458 53.368 1.090 RESID 75 (E): CB 29.591 29.591 32.606 -3.015 RESID 75 (E): H 8.397 8.397 8.752 -0.355 N HA C CA CB H RESID 8 (K): 2.267 -0.343 -1.235 0.440 1.669 0.118 RESID 9 (T): -0.920 0.754 -0.297 -1.289 1.266 0.052 RESID 10 (Q): 1.732 ----- 0.075 -0.649 1.716 0.806 RESID 11 (Q): -1.751 0.854 0.909 -2.335 0.996 -0.216 RESID 12 (M): -3.518 ----- -0.181 -0.053 0.544 0.269 RESID 13 (Q): -2.729 ----- 0.723 -1.182 0.421 0.384 RESID 14 (V): 4.174 ----- 1.023 0.330 -2.380 0.668 RESID 15 (G): 5.842 ----- 0.092 0.332 ----- 0.736 RESID 16 (G): -4.427 ----- 1.925 -0.698 ----- -0.264 RESID 17 (M): -0.592 ----- 1.317 1.966 1.426 0.779 RESID 18 (R): 5.519 ----- -0.192 0.551 4.851 2.909 RESID 19 (C): -6.070 ----- ----- -1.695 0.429 0.580 RESID 20 (A): ----- ----- ----- -2.399 0.529 ----- RESID 21 (A): -8.362 0.153 1.469 0.897 0.905 ----- RESID 22 (C): 2.833 -0.472 0.979 2.478 1.983 -0.333 RESID 23 (A): -3.626 -0.539 0.981 0.877 0.803 -1.901 RESID 24 (S): -0.033 -0.077 0.370 0.729 -0.129 -0.554 RESID 25 (S): -1.587 -0.859 1.903 1.218 -0.500 0.273 RESID 26 (I): -0.530 -0.685 -0.178 2.639 -0.287 -0.086 RESID 27 (E): -2.738 -0.567 0.085 1.771 -0.119 -0.419 RESID 28 (R): -4.486 -0.142 0.964 -0.490 0.506 0.497 RESID 29 (A): -2.223 -0.241 1.822 0.614 0.359 -0.304 RESID 30 (L): -4.005 -0.102 1.038 0.147 -0.701 0.101 RESID 31 (E): 0.516 -0.491 -0.034 0.896 -0.622 0.037 RESID 32 (R): -4.080 -0.357 -0.047 0.362 -1.158 -0.990 RESID 33 (L): 1.855 -0.019 -0.118 -0.708 -0.857 0.047 RESID 34 (K): 6.566 -0.468 -1.298 1.764 -0.749 -0.291 RESID 35 (G): 0.494 ----- 2.765 -0.374 ----- -0.418 RESID 36 (V): 5.301 -0.954 1.346 3.319 -1.891 0.455 RESID 37 (A): 0.300 -0.296 0.634 0.884 -0.085 0.238 RESID 38 (E): -4.761 -0.044 -0.384 -1.444 1.466 -0.229 RESID 39 (A): -1.540 0.237 -0.435 0.197 0.865 0.771 RESID 40 (S): -2.199 -0.285 0.193 -1.551 -0.707 -0.375 RESID 41 (V): 6.609 ----- -0.318 -0.358 1.678 0.973 RESID 42 (T): 2.532 -0.243 0.540 -0.248 -1.287 0.025 RESID 43 (V): 0.640 -0.373 -1.553 -2.065 0.860 -0.032 RESID 44 (A): -1.403 -0.203 0.907 0.324 0.178 0.319 RESID 45 (T): 30.203 0.080 1.170 -1.270 0.181 -0.828 RESID 46 (G): -0.805 ----- -1.852 0.601 ----- -0.048 RESID 47 (R): 1.561 ----- 1.238 1.943 -1.534 -0.299 RESID 48 (L): 10.217 -0.106 -0.175 -0.681 -2.115 0.398 RESID 49 (T): 5.401 -0.405 0.854 -0.043 -1.482 0.775 RESID 50 (V): 0.042 0.664 -0.881 -1.984 -1.031 -0.206 RESID 51 (T): -1.075 0.528 1.567 0.180 1.164 0.697 RESID 52 (Y): 0.325 -0.280 -1.829 0.169 0.443 1.310 RESID 53 (D): 0.541 0.062 ----- -0.580 -0.630 0.285 RESID 54 (P): ----- 0.734 2.086 -0.193 0.270 ----- RESID 55 (K): -1.711 -0.370 -0.121 0.604 -1.979 0.047 RESID 56 (Q): -2.852 -0.113 -0.881 -0.463 3.524 -1.038 RESID 57 (V): 7.322 -0.110 -3.493 0.646 -0.124 -0.258 RESID 58 (S): 5.466 ----- -0.055 -2.446 2.010 -0.406 RESID 59 (E): -0.445 -0.337 0.755 1.143 0.497 0.023 RESID 60 (I): -2.697 0.013 -0.766 0.714 1.090 0.027 RESID 61 (T): 4.822 -0.194 1.206 -0.089 -0.523 -0.521 RESID 62 (I): 1.862 -1.100 0.317 4.208 -0.367 -0.095 RESID 63 (Q): -3.930 -0.255 1.203 -0.239 -0.829 -0.694 RESID 64 (E): 2.160 -0.284 2.071 1.155 0.449 0.870 RESID 65 (R): -0.204 -0.229 0.345 -0.388 -2.136 0.526 RESID 66 (I): -2.649 -0.028 0.817 -1.100 -0.397 -0.946 RESID 67 (A): 1.850 0.038 3.953 0.185 -0.834 -0.298 RESID 68 (A): 0.546 -0.163 0.894 0.278 -0.487 0.651 RESID 69 (L): -0.442 0.124 -0.024 0.303 2.712 -0.496 RESID 70 (G): -1.076 ----- -1.313 -0.925 ----- 0.452 RESID 71 (Y): 0.421 ----- -1.073 1.376 0.331 -0.743 RESID 72 (T): -1.728 ----- 1.087 -0.710 0.832 -0.483 RESID 73 (L): 4.130 -0.550 -0.499 0.153 -2.784 -0.008 RESID 74 (A): 4.537 -0.305 1.877 2.978 -4.229 -0.306 RESID 75 (E): -1.352 -0.455 ----- 1.090 -3.015 -0.355 DATA CS_STAT_INFO N RMS: 5.100 ppm Count: 67 Average Difference: -0.671 +/- 5.094 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 51 Average Difference: 0.178 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 1.258 ppm Count: 65 Average Difference: -0.374 +/- 1.210 ppm DATA CS_STAT_INFO CA RMS: 1.331 ppm Count: 69 Average Difference: -0.166 +/- 1.330 ppm DATA CS_STAT_INFO CB RMS: 1.512 ppm Count: 64 Average Difference: -0.021 +/- 1.524 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 66 Average Difference: -0.035 +/- 0.671 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 7 (L): N 119.727 119.727 118.530 1.197 RESID 7 (L): HA 4.338 4.338 4.889 -0.551 RESID 7 (L): C 176.410 176.410 176.366 0.044 RESID 7 (L): CA 54.010 54.010 54.109 -0.099 RESID 7 (L): CB 43.226 43.226 42.559 0.667 RESID 7 (L): H 7.919 7.919 8.447 -0.528 RESID 8 (K): N 123.008 123.008 121.184 1.824 RESID 8 (K): HA 4.365 4.365 4.656 -0.291 RESID 8 (K): C 174.512 174.512 174.915 -0.403 RESID 8 (K): CA 54.741 54.741 54.250 0.491 RESID 8 (K): CB 35.723 35.723 35.022 0.701 RESID 8 (K): H 8.650 8.650 8.681 -0.031 RESID 9 (T): N 120.273 120.273 115.696 4.577 RESID 9 (T): HA 5.372 5.372 4.537 0.835 RESID 9 (T): C 174.170 174.170 174.280 -0.110 RESID 9 (T): CA 61.756 61.756 62.404 -0.648 RESID 9 (T): CB 70.757 70.757 69.535 1.222 RESID 9 (T): H 8.481 8.481 8.273 0.208 RESID 10 (Q): N 126.836 126.836 123.434 3.402 RESID 10 (Q): C 173.651 173.651 173.247 0.404 RESID 10 (Q): CA 54.236 54.236 55.762 -1.526 RESID 10 (Q): CB 34.484 34.484 32.260 2.224 RESID 10 (Q): H 9.295 9.295 8.222 1.073 RESID 11 (Q): N 121.367 121.367 125.726 -4.359 RESID 11 (Q): HA 5.646 5.646 5.007 0.639 RESID 11 (Q): C 176.069 176.069 174.556 1.513 RESID 11 (Q): CA 53.760 53.760 55.496 -1.736 RESID 11 (Q): CB 31.237 31.237 30.759 0.477 RESID 11 (Q): H 8.425 8.425 8.640 -0.215 RESID 12 (M): N 120.273 120.273 124.974 -4.701 RESID 12 (M): C 173.824 173.824 173.963 -0.139 RESID 12 (M): CA 54.598 54.598 54.715 -0.117 RESID 12 (M): CB 37.258 37.258 37.247 0.011 RESID 12 (M): H 9.294 9.294 8.963 0.331 RESID 13 (Q): N 122.461 122.461 121.260 1.201 RESID 13 (Q): C 174.863 174.863 174.236 0.627 RESID 13 (Q): CA 54.753 54.753 55.149 -0.396 RESID 13 (Q): CB 30.243 30.243 31.836 -1.593 RESID 13 (Q): H 8.790 8.790 8.942 -0.152 RESID 14 (V): N 126.289 126.289 122.048 4.241 RESID 14 (V): C 176.586 176.586 174.283 2.303 RESID 14 (V): CA 61.255 61.255 60.844 0.411 RESID 14 (V): CB 33.467 33.467 35.464 -1.997 RESID 14 (V): H 8.930 8.930 8.608 0.322 RESID 15 (G): N 117.539 117.539 115.289 2.250 RESID 15 (G): C 173.997 173.997 173.397 0.600 RESID 15 (G): CA 44.245 44.245 44.204 0.041 RESID 15 (G): H 9.351 9.351 8.972 0.379 RESID 16 (G): N 107.149 107.149 112.609 -5.460 RESID 16 (G): C 176.067 176.067 173.491 2.576 RESID 16 (G): CA 45.256 45.256 44.993 0.263 RESID 16 (G): H 8.284 8.284 8.279 0.005 RESID 17 (M): N 118.633 118.633 124.032 -5.399 RESID 17 (M): C 177.102 177.102 173.949 3.153 RESID 17 (M): CA 57.740 57.740 55.586 2.154 RESID 17 (M): CB 34.243 34.243 32.057 2.186 RESID 17 (M): H 8.509 8.509 7.769 0.740 RESID 18 (R): N 126.836 126.836 121.063 5.773 RESID 18 (R): C 175.032 175.032 175.128 -0.096 RESID 18 (R): CA 57.239 57.239 55.286 1.953 RESID 18 (R): CB 32.744 32.744 30.588 2.156 RESID 18 (R): H 10.782 10.782 8.177 2.605 RESID 19 (C): N 114.805 114.805 121.429 -6.624 RESID 19 (C): CA 56.217 56.217 59.865 -3.648 RESID 19 (C): CB 30.413 30.413 28.069 2.344 RESID 19 (C): H 8.425 8.425 8.561 -0.136 RESID 20 (A): CA 51.257 51.257 52.854 -1.597 RESID 20 (A): CB 19.247 19.247 18.601 0.646 RESID 21 (A): N 118.906 118.906 121.208 -2.302 RESID 21 (A): HA 4.147 4.147 4.289 -0.142 RESID 21 (A): C 180.553 180.553 179.295 1.258 RESID 21 (A): CA 54.756 54.756 53.354 1.402 RESID 21 (A): CB 18.233 18.233 18.989 -0.756 RESID 22 (C): N 121.914 121.914 117.779 4.135 RESID 22 (C): HA 3.821 3.821 4.181 -0.360 RESID 22 (C): C 177.966 177.966 176.831 1.135 RESID 22 (C): CA 64.748 64.748 61.544 3.204 RESID 22 (C): CB 29.245 29.245 25.902 3.343 RESID 22 (C): H 7.640 7.640 8.606 -0.966 RESID 23 (A): N 119.180 119.180 123.442 -4.262 RESID 23 (A): HA 3.603 3.603 3.993 -0.390 RESID 23 (A): C 179.173 179.173 178.839 0.334 RESID 23 (A): CA 55.258 55.258 54.683 0.575 RESID 23 (A): CB 18.741 18.741 18.150 0.591 RESID 23 (A): H 6.629 6.629 8.626 -1.997 RESID 24 (S): N 112.618 112.618 114.481 -1.863 RESID 24 (S): HA 4.147 4.147 4.146 0.001 RESID 24 (S): C 176.764 176.764 176.584 0.180 RESID 24 (S): CA 61.259 61.259 62.047 -0.788 RESID 24 (S): CB 62.754 62.754 62.931 -0.177 RESID 24 (S): H 7.752 7.752 8.428 -0.676 RESID 25 (S): N 116.992 116.992 117.657 -0.665 RESID 25 (S): HA 3.521 3.521 4.379 -0.858 RESID 25 (S): C 177.448 177.448 175.631 1.817 RESID 25 (S): CA 61.870 61.870 61.139 0.730 RESID 25 (S): CB 62.751 62.751 63.058 -0.307 RESID 25 (S): H 7.989 7.989 7.982 0.007 RESID 26 (I): N 122.461 122.461 123.519 -1.058 RESID 26 (I): HA 3.330 3.330 3.847 -0.517 RESID 26 (I): C 176.930 176.930 177.343 -0.413 RESID 26 (I): CA 66.255 66.255 64.894 1.361 RESID 26 (I): CB 38.237 38.237 38.256 -0.019 RESID 26 (I): H 7.583 7.583 7.805 -0.222 RESID 27 (E): N 116.992 116.992 120.200 -3.208 RESID 27 (E): HA 3.466 3.466 3.907 -0.441 RESID 27 (E): C 178.916 178.916 179.326 -0.410 RESID 27 (E): CA 60.753 60.753 59.747 1.006 RESID 27 (E): CB 29.707 29.707 29.504 0.203 RESID 27 (E): H 8.004 8.004 8.421 -0.417 RESID 28 (R): N 114.805 114.805 118.263 -3.458 RESID 28 (R): HA 3.956 3.956 4.130 -0.174 RESID 28 (R): C 179.517 179.517 176.975 2.542 RESID 28 (R): CA 58.752 58.752 57.754 0.998 RESID 28 (R): CB 30.746 30.746 30.037 0.709 RESID 28 (R): H 8.256 8.256 8.401 -0.145 RESID 29 (A): N 118.633 118.633 120.317 -1.684 RESID 29 (A): HA 3.957 3.957 4.280 -0.323 RESID 29 (A): C 181.073 181.073 179.926 1.147 RESID 29 (A): CA 54.749 54.749 53.959 0.790 RESID 29 (A): CB 18.729 18.729 18.733 -0.003 RESID 29 (A): H 7.555 7.555 7.437 0.118 RESID 30 (L): N 115.899 115.899 120.727 -4.828 RESID 30 (L): HA 3.984 3.984 3.978 0.006 RESID 30 (L): C 178.658 178.658 178.998 -0.340 RESID 30 (L): CA 57.221 57.221 58.119 -0.898 RESID 30 (L): CB 41.248 41.248 41.419 -0.171 RESID 30 (L): H 7.976 7.976 8.595 -0.619 RESID 31 (E): N 115.899 115.899 114.401 1.498 RESID 31 (E): HA 3.738 3.738 4.156 -0.418 RESID 31 (E): C 177.793 177.793 178.102 -0.309 RESID 31 (E): CA 58.727 58.727 58.387 0.340 RESID 31 (E): CB 29.241 29.241 29.165 0.076 RESID 31 (E): H 8.116 8.116 8.253 -0.137 RESID 32 (R): N 114.258 114.258 117.814 -3.556 RESID 32 (R): HA 4.147 4.147 4.429 -0.282 RESID 32 (R): C 176.757 176.757 177.375 -0.618 RESID 32 (R): CA 56.250 56.250 56.329 -0.079 RESID 32 (R): CB 30.744 30.744 30.831 -0.087 RESID 32 (R): H 6.854 6.854 8.139 -1.285 RESID 33 (L): N 123.008 123.008 119.535 3.473 RESID 33 (L): HA 4.202 4.202 4.146 0.056 RESID 33 (L): C 176.412 176.412 176.798 -0.386 RESID 33 (L): CA 54.249 54.249 55.586 -1.337 RESID 33 (L): CB 41.739 41.739 41.926 -0.187 RESID 33 (L): H 7.501 7.501 7.474 0.027 RESID 34 (K): N 127.383 127.383 116.569 10.814 RESID 34 (K): HA 3.874 3.874 4.082 -0.208 RESID 34 (K): C 176.412 176.412 177.561 -1.149 RESID 34 (K): CA 58.242 58.242 56.577 1.665 RESID 34 (K): CB 31.746 31.746 32.295 -0.549 RESID 34 (K): H 8.341 8.341 7.793 0.548 RESID 35 (G): N 111.524 111.524 108.868 2.656 RESID 35 (G): C 175.715 175.715 174.837 0.878 RESID 35 (G): CA 45.488 45.488 45.997 -0.509 RESID 35 (G): H 8.509 8.509 8.707 -0.198 RESID 36 (V): N 122.461 122.461 118.343 4.118 RESID 36 (V): HA 3.874 3.874 4.425 -0.551 RESID 36 (V): C 175.032 175.032 174.652 0.380 RESID 36 (V): CA 63.757 63.757 61.873 1.884 RESID 36 (V): CB 31.250 31.250 32.200 -0.950 RESID 36 (V): H 7.892 7.892 7.646 0.246 RESID 37 (A): N 131.758 131.758 126.564 5.194 RESID 37 (A): HA 4.365 4.365 4.751 -0.386 RESID 37 (A): C 177.619 177.619 176.817 0.802 RESID 37 (A): CA 53.246 53.246 52.042 1.204 RESID 37 (A): CB 20.722 20.722 21.742 -1.020 RESID 37 (A): H 9.042 9.042 8.921 0.121 RESID 38 (E): N 114.258 114.258 117.738 -3.480 RESID 38 (E): HA 4.501 4.501 4.569 -0.068 RESID 38 (E): C 173.651 173.651 173.858 -0.207 RESID 38 (E): CA 55.577 55.577 55.995 -0.418 RESID 38 (E): CB 33.666 33.666 33.901 -0.235 RESID 38 (E): H 7.555 7.555 7.742 -0.187 RESID 39 (A): N 125.742 125.742 124.119 1.623 RESID 39 (A): HA 5.101 5.101 5.069 0.032 RESID 39 (A): C 175.033 175.033 175.872 -0.839 RESID 39 (A): CA 51.280 51.280 51.562 -0.282 RESID 39 (A): CB 23.237 23.237 22.383 0.854 RESID 39 (A): H 9.014 9.014 8.347 0.667 RESID 40 (S): N 113.711 113.711 117.215 -3.504 RESID 40 (S): HA 4.855 4.855 4.902 -0.047 RESID 40 (S): C 173.824 173.824 173.893 -0.069 RESID 40 (S): CA 56.254 56.254 57.383 -1.129 RESID 40 (S): CB 65.255 65.255 64.895 0.360 RESID 40 (S): H 8.481 8.481 8.617 -0.136 RESID 41 (V): N 129.570 129.570 122.137 7.433 RESID 41 (V): C 175.204 175.204 175.755 -0.551 RESID 41 (V): CA 60.265 60.265 60.666 -0.401 RESID 41 (V): CB 33.743 33.743 32.827 0.916 RESID 41 (V): H 10.164 10.164 8.588 1.576 RESID 42 (T): N 123.008 123.008 123.072 -0.064 RESID 42 (T): HA 4.392 4.392 4.686 -0.294 RESID 42 (T): C 175.030 175.030 173.971 1.059 RESID 42 (T): CA 60.760 60.760 61.730 -0.970 RESID 42 (T): CB 69.255 69.255 69.508 -0.253 RESID 42 (T): H 8.453 8.453 8.455 -0.002 RESID 43 (V): N 128.476 128.476 127.724 0.752 RESID 43 (V): HA 3.302 3.302 3.717 -0.415 RESID 43 (V): C 176.067 176.067 177.428 -1.361 RESID 43 (V): CA 63.268 63.268 65.697 -2.429 RESID 43 (V): CB 32.227 32.227 31.618 0.609 RESID 43 (V): H 8.789 8.789 8.874 -0.085 RESID 44 (A): N 119.180 119.180 122.855 -3.675 RESID 44 (A): HA 3.984 3.984 4.194 -0.210 RESID 44 (A): C 179.167 179.167 178.931 0.236 RESID 44 (A): CA 55.225 55.225 54.517 0.708 RESID 44 (A): CB 18.995 18.995 17.708 1.287 RESID 44 (A): H 8.509 8.509 8.288 0.221 RESID 45 (T): N 135.586 135.586 111.979 23.607 RESID 45 (T): HA 4.338 4.338 4.282 0.056 RESID 45 (T): C 176.237 176.237 175.145 1.092 RESID 45 (T): CA 60.254 60.254 62.397 -2.143 RESID 45 (T): CB 70.261 70.261 69.089 1.172 RESID 45 (T): H 6.713 6.713 7.939 -1.226 RESID 46 (G): N 110.977 110.977 111.059 -0.082 RESID 46 (G): C 172.096 172.096 172.909 -0.813 RESID 46 (G): CA 46.225 46.225 45.746 0.479 RESID 46 (G): H 7.835 7.835 7.717 0.118 RESID 47 (R): N 118.086 118.086 118.380 -0.294 RESID 47 (R): C 175.032 175.032 173.587 1.445 RESID 47 (R): CA 56.250 56.250 54.442 1.808 RESID 47 (R): CB 31.739 31.739 33.441 -1.702 RESID 47 (R): H 7.303 7.303 8.049 -0.746 RESID 48 (L): N 129.023 129.023 119.230 9.793 RESID 48 (L): HA 5.019 5.019 5.240 -0.221 RESID 48 (L): C 175.033 175.033 175.763 -0.730 RESID 48 (L): CA 53.250 53.250 53.443 -0.193 RESID 48 (L): CB 45.081 45.081 46.755 -1.674 RESID 48 (L): H 8.986 8.986 8.341 0.645 RESID 49 (T): N 123.008 123.008 118.215 4.793 RESID 49 (T): HA 4.964 4.964 5.312 -0.348 RESID 49 (T): C 173.475 173.475 172.944 0.531 RESID 49 (T): CA 61.752 61.752 61.645 0.107 RESID 49 (T): CB 69.756 69.756 70.768 -1.012 RESID 49 (T): H 9.154 9.154 8.471 0.683 RESID 50 (V): N 125.195 125.195 126.503 -1.308 RESID 50 (V): HA 5.182 5.182 4.904 0.278 RESID 50 (V): C 172.614 172.614 173.599 -0.985 RESID 50 (V): CA 58.762 58.762 59.626 -0.864 RESID 50 (V): CB 35.452 35.452 35.909 -0.457 RESID 50 (V): H 9.071 9.071 9.290 -0.219 RESID 51 (T): N 124.648 124.648 125.177 -0.529 RESID 51 (T): HA 5.782 5.782 5.218 0.564 RESID 51 (T): C 174.684 174.684 173.775 0.909 RESID 51 (T): CA 61.248 61.248 61.225 0.023 RESID 51 (T): CB 70.265 70.265 69.358 0.907 RESID 51 (T): H 8.930 8.930 9.047 -0.117 RESID 52 (Y): N 124.648 124.648 122.551 2.097 RESID 52 (Y): HA 5.291 5.291 5.235 0.056 RESID 52 (Y): C 171.408 171.408 172.911 -1.503 RESID 52 (Y): CA 55.245 55.245 55.941 -0.696 RESID 52 (Y): CB 41.754 41.754 41.087 0.667 RESID 52 (Y): H 9.603 9.603 8.835 0.768 RESID 53 (D): N 119.180 119.180 121.938 -2.758 RESID 53 (D): HA 4.965 4.965 5.361 -0.396 RESID 53 (D): CA 50.009 50.009 50.517 -0.509 RESID 53 (D): CB 41.558 41.558 43.628 -2.070 RESID 53 (D): H 8.481 8.481 8.432 0.049 RESID 54 (P): HA 5.373 5.373 5.016 0.357 RESID 54 (P): C 178.311 178.311 176.698 1.613 RESID 54 (P): CA 63.263 63.263 63.961 -0.697 RESID 54 (P): CB 32.243 32.243 31.865 0.378 RESID 55 (K): N 116.992 116.992 117.252 -0.260 RESID 55 (K): HA 4.120 4.120 4.486 -0.366 RESID 55 (K): C 177.802 177.802 177.613 0.189 RESID 55 (K): CA 57.726 57.726 56.693 1.033 RESID 55 (K): CB 31.865 31.865 34.426 -2.561 RESID 55 (K): H 8.284 8.284 8.125 0.159 RESID 56 (Q): N 115.352 115.352 118.753 -3.401 RESID 56 (Q): HA 4.311 4.311 4.205 0.106 RESID 56 (Q): C 175.031 175.031 176.653 -1.622 RESID 56 (Q): CA 56.756 56.756 58.715 -1.958 RESID 56 (Q): CB 33.752 33.752 30.147 3.605 RESID 56 (Q): H 7.864 7.864 8.794 -0.930 RESID 57 (V): N 120.273 120.273 110.759 9.514 RESID 57 (V): HA 4.393 4.393 4.395 -0.002 RESID 57 (V): C 170.718 170.718 173.855 -3.137 RESID 57 (V): CA 59.772 59.772 59.882 -0.110 RESID 57 (V): CB 34.228 34.228 34.364 -0.136 RESID 57 (V): H 8.172 8.172 8.009 0.163 RESID 58 (S): N 116.992 116.992 113.895 3.097 RESID 58 (S): C 175.377 175.377 174.642 0.735 RESID 58 (S): CA 55.251 55.251 57.572 -2.321 RESID 58 (S): CB 66.750 66.750 64.365 2.385 RESID 58 (S): H 7.611 7.611 7.834 -0.223 RESID 59 (E): N 120.820 120.820 120.950 -0.130 RESID 59 (E): HA 3.358 3.358 3.836 -0.478 RESID 59 (E): C 178.308 178.308 177.758 0.550 RESID 59 (E): CA 59.743 59.743 58.471 1.272 RESID 59 (E): CB 29.240 29.240 28.925 0.315 RESID 59 (E): H 8.930 8.930 8.614 0.316 RESID 60 (I): N 118.086 118.086 120.277 -2.191 RESID 60 (I): HA 3.738 3.738 3.744 -0.006 RESID 60 (I): C 177.448 177.448 178.240 -0.792 RESID 60 (I): CA 63.749 63.749 64.003 -0.254 RESID 60 (I): CB 37.515 37.515 36.732 0.783 RESID 60 (I): H 7.583 7.583 7.696 -0.113 RESID 61 (T): N 119.727 119.727 114.798 4.929 RESID 61 (T): HA 3.766 3.766 4.026 -0.260 RESID 61 (T): C 177.104 177.104 176.474 0.630 RESID 61 (T): CA 66.264 66.264 66.813 -0.549 RESID 61 (T): CB 68.245 68.245 68.436 -0.190 RESID 61 (T): H 7.471 7.471 7.586 -0.115 RESID 62 (I): N 121.367 121.367 120.543 0.824 RESID 62 (I): HA 3.031 3.031 3.977 -0.946 RESID 62 (I): C 176.756 176.756 176.604 0.152 RESID 62 (I): CA 65.760 65.760 62.286 3.474 RESID 62 (I): CB 38.251 38.251 37.774 0.477 RESID 62 (I): H 7.259 7.259 7.352 -0.093 RESID 63 (Q): N 117.539 117.539 121.255 -3.716 RESID 63 (Q): HA 3.602 3.602 3.850 -0.248 RESID 63 (Q): C 179.172 179.172 178.070 1.102 RESID 63 (Q): CA 59.755 59.755 59.906 -0.151 RESID 63 (Q): CB 27.734 27.734 28.437 -0.703 RESID 63 (Q): H 7.976 7.976 8.627 -0.651 RESID 64 (E): N 119.180 119.180 117.108 2.072 RESID 64 (E): HA 3.874 3.874 4.054 -0.180 RESID 64 (E): C 179.866 179.866 178.465 1.401 RESID 64 (E): CA 59.259 59.259 59.021 0.238 RESID 64 (E): CB 29.700 29.700 29.232 0.468 RESID 64 (E): H 8.622 8.622 8.183 0.439 RESID 65 (R): N 119.727 119.727 119.117 0.610 RESID 65 (R): HA 4.093 4.093 4.280 -0.187 RESID 65 (R): C 178.310 178.310 178.235 0.075 RESID 65 (R): CA 57.256 57.256 57.344 -0.088 RESID 65 (R): CB 28.748 28.748 30.679 -1.931 RESID 65 (R): H 7.891 7.891 7.240 0.651 RESID 66 (I): N 118.086 118.086 120.335 -2.249 RESID 66 (I): HA 3.547 3.547 3.762 -0.215 RESID 66 (I): C 178.311 178.311 177.637 0.674 RESID 66 (I): CA 64.745 64.745 65.167 -0.422 RESID 66 (I): CB 37.681 37.681 37.863 -0.182 RESID 66 (I): H 7.443 7.443 8.459 -1.016 RESID 67 (A): N 121.914 121.914 121.632 0.282 RESID 67 (A): HA 4.529 4.529 4.321 0.208 RESID 67 (A): C 182.626 182.626 178.712 3.914 RESID 67 (A): CA 54.250 54.250 54.762 -0.512 RESID 67 (A): CB 17.735 17.735 18.509 -0.774 RESID 67 (A): H 8.116 8.116 8.437 -0.321 RESID 68 (A): N 121.367 121.367 119.746 1.621 RESID 68 (A): HA 4.012 4.012 4.207 -0.195 RESID 68 (A): C 179.690 179.690 179.018 0.672 RESID 68 (A): CA 54.259 54.259 53.450 0.808 RESID 68 (A): CB 18.221 18.221 18.448 -0.227 RESID 68 (A): H 7.948 7.948 7.213 0.735 RESID 69 (L): N 116.445 116.445 117.396 -0.951 RESID 69 (L): HA 4.147 4.147 3.847 0.300 RESID 69 (L): C 176.931 176.931 177.140 -0.209 RESID 69 (L): CA 55.245 55.245 55.911 -0.666 RESID 69 (L): CB 43.241 43.241 41.947 1.294 RESID 69 (L): H 7.247 7.247 7.742 -0.495 RESID 70 (G): N 103.867 103.867 101.825 2.042 RESID 70 (G): C 173.651 173.651 174.519 -0.868 RESID 70 (G): CA 44.472 44.472 44.418 0.054 RESID 70 (G): H 7.668 7.668 7.014 0.654 RESID 71 (Y): N 119.180 119.180 119.788 -0.608 RESID 71 (Y): C 174.513 174.513 175.882 -1.369 RESID 71 (Y): CA 57.020 57.020 55.317 1.703 RESID 71 (Y): CB 39.502 39.502 40.556 -1.054 RESID 71 (Y): H 6.798 6.798 7.433 -0.635 RESID 72 (T): N 109.883 109.883 111.954 -2.071 RESID 72 (T): C 173.998 173.998 173.292 0.706 RESID 72 (T): CA 60.249 60.249 61.145 -0.896 RESID 72 (T): CB 71.254 71.254 70.992 0.262 RESID 72 (T): H 8.144 8.144 8.745 -0.601 RESID 73 (L): N 122.461 122.461 115.994 6.467 RESID 73 (L): HA 5.046 5.046 5.038 0.008 RESID 73 (L): C 174.168 174.168 174.590 -0.422 RESID 73 (L): CA 53.252 53.252 53.962 -0.710 RESID 73 (L): CB 43.743 43.743 45.825 -2.082 RESID 73 (L): H 8.397 8.397 8.557 -0.160 RESID 74 (A): N 125.195 125.195 120.506 4.689 RESID 74 (A): HA 4.338 4.338 4.747 -0.409 RESID 74 (A): C 176.931 176.931 175.135 1.796 RESID 74 (A): CA 55.254 55.254 52.097 3.157 RESID 74 (A): CB 18.225 18.225 22.288 -4.062 RESID 74 (A): H 8.200 8.200 8.570 -0.370 RESID 75 (E): N 120.820 120.820 122.688 -1.868 RESID 75 (E): HA 4.474 4.474 4.866 -0.392 RESID 75 (E): CA 54.458 54.458 52.697 1.761 RESID 75 (E): CB 29.591 29.591 31.446 -1.855 RESID 75 (E): H 8.397 8.397 8.783 -0.386 N HA C CA CB H RESID 8 (K): 1.824 -0.291 -0.403 0.491 0.701 -0.031 RESID 9 (T): 4.577 0.835 -0.110 -0.648 1.222 0.208 RESID 10 (Q): 3.402 ----- 0.404 -1.526 2.224 1.073 RESID 11 (Q): -4.359 0.639 1.513 -1.736 0.477 -0.215 RESID 12 (M): -4.701 ----- -0.139 -0.117 0.011 0.331 RESID 13 (Q): 1.201 ----- 0.627 -0.396 -1.593 -0.152 RESID 14 (V): 4.241 ----- 2.303 0.411 -1.997 0.322 RESID 15 (G): 2.250 ----- 0.600 0.041 ----- 0.379 RESID 16 (G): -5.460 ----- 2.576 0.263 ----- 0.005 RESID 17 (M): -5.399 ----- 3.153 2.154 2.186 0.740 RESID 18 (R): 5.773 ----- -0.096 1.953 2.156 2.605 RESID 19 (C): -6.624 ----- ----- -3.648 2.344 -0.136 RESID 20 (A): ----- ----- ----- -1.597 0.646 ----- RESID 21 (A): -2.302 -0.142 1.258 1.402 -0.756 ----- RESID 22 (C): 4.135 -0.360 1.135 3.204 3.343 -0.966 RESID 23 (A): -4.262 -0.390 0.334 0.575 0.591 -1.997 RESID 24 (S): -1.863 0.001 0.180 -0.788 -0.177 -0.676 RESID 25 (S): -0.665 -0.858 1.817 0.730 -0.307 0.007 RESID 26 (I): -1.058 -0.517 -0.413 1.361 -0.019 -0.222 RESID 27 (E): -3.208 -0.441 -0.410 1.006 0.203 -0.417 RESID 28 (R): -3.458 -0.174 2.542 0.998 0.709 -0.145 RESID 29 (A): -1.684 -0.323 1.147 0.790 -0.003 0.118 RESID 30 (L): -4.828 0.006 -0.340 -0.898 -0.171 -0.619 RESID 31 (E): 1.498 -0.418 -0.309 0.340 0.076 -0.137 RESID 32 (R): -3.556 -0.282 -0.618 -0.079 -0.087 -1.285 RESID 33 (L): 3.473 0.056 -0.386 -1.337 -0.187 0.027 RESID 34 (K): 10.814 -0.208 -1.149 1.665 -0.549 0.548 RESID 35 (G): 2.656 ----- 0.878 -0.509 ----- -0.198 RESID 36 (V): 4.118 -0.551 0.380 1.884 -0.950 0.246 RESID 37 (A): 5.194 -0.386 0.802 1.204 -1.020 0.121 RESID 38 (E): -3.480 -0.068 -0.207 -0.418 -0.235 -0.187 RESID 39 (A): 1.623 0.032 -0.839 -0.282 0.854 0.667 RESID 40 (S): -3.504 -0.047 -0.069 -1.129 0.360 -0.136 RESID 41 (V): 7.433 ----- -0.551 -0.401 0.916 1.576 RESID 42 (T): -0.064 -0.294 1.059 -0.970 -0.253 -0.002 RESID 43 (V): 0.752 -0.415 -1.361 -2.429 0.609 -0.085 RESID 44 (A): -3.675 -0.210 0.236 0.708 1.287 0.221 RESID 45 (T): 23.607 0.056 1.092 -2.143 1.172 -1.226 RESID 46 (G): -0.082 ----- -0.813 0.479 ----- 0.118 RESID 47 (R): -0.294 ----- 1.445 1.808 -1.702 -0.746 RESID 48 (L): 9.793 -0.221 -0.730 -0.193 -1.674 0.645 RESID 49 (T): 4.793 -0.348 0.531 0.107 -1.012 0.683 RESID 50 (V): -1.308 0.278 -0.985 -0.864 -0.457 -0.219 RESID 51 (T): -0.529 0.564 0.909 0.023 0.907 -0.117 RESID 52 (Y): 2.097 0.056 -1.503 -0.696 0.667 0.768 RESID 53 (D): -2.758 -0.396 ----- -0.509 -2.070 0.049 RESID 54 (P): ----- 0.357 1.613 -0.697 0.378 ----- RESID 55 (K): -0.260 -0.366 0.189 1.033 -2.561 0.159 RESID 56 (Q): -3.401 0.106 -1.622 -1.958 3.605 -0.930 RESID 57 (V): 9.514 -0.002 -3.137 -0.110 -0.136 0.163 RESID 58 (S): 3.097 ----- 0.735 -2.321 2.385 -0.223 RESID 59 (E): -0.130 -0.478 0.550 1.272 0.315 0.316 RESID 60 (I): -2.191 -0.006 -0.792 -0.254 0.783 -0.113 RESID 61 (T): 4.929 -0.260 0.630 -0.549 -0.190 -0.115 RESID 62 (I): 0.824 -0.946 0.152 3.474 0.477 -0.093 RESID 63 (Q): -3.716 -0.248 1.102 -0.151 -0.703 -0.651 RESID 64 (E): 2.072 -0.180 1.401 0.238 0.468 0.439 RESID 65 (R): 0.610 -0.187 0.075 -0.088 -1.931 0.651 RESID 66 (I): -2.249 -0.215 0.674 -0.422 -0.182 -1.016 RESID 67 (A): 0.282 0.208 3.914 -0.512 -0.774 -0.321 RESID 68 (A): 1.621 -0.195 0.672 0.808 -0.227 0.735 RESID 69 (L): -0.951 0.300 -0.209 -0.666 1.294 -0.495 RESID 70 (G): 2.042 ----- -0.868 0.054 ----- 0.654 RESID 71 (Y): -0.608 ----- -1.369 1.703 -1.054 -0.635 RESID 72 (T): -2.071 ----- 0.706 -0.896 0.262 -0.601 RESID 73 (L): 6.467 0.008 -0.422 -0.710 -2.082 -0.160 RESID 74 (A): 4.689 -0.409 1.796 3.157 -4.062 -0.370 RESID 75 (E): -1.868 -0.392 ----- 1.761 -1.855 -0.386 DATA CS_STAT_INFO N RMS: 4.824 ppm Count: 67 Average Difference: -0.836 +/- 4.787 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 51 Average Difference: 0.162 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 1.236 ppm Count: 65 Average Difference: -0.328 +/- 1.200 ppm DATA CS_STAT_INFO CA RMS: 1.330 ppm Count: 69 Average Difference: -0.063 +/- 1.338 ppm DATA CS_STAT_INFO CB RMS: 1.375 ppm Count: 64 Average Difference: -0.052 +/- 1.384 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 66 Average Difference: 0.030 +/- 0.674 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 7 (L): N 119.727 119.727 119.590 0.137 RESID 7 (L): HA 4.338 4.338 4.669 -0.331 RESID 7 (L): C 176.410 176.410 175.084 1.326 RESID 7 (L): CA 54.010 54.010 54.628 -0.618 RESID 7 (L): CB 43.226 43.226 44.144 -0.918 RESID 7 (L): H 7.919 7.919 7.895 0.024 RESID 8 (K): N 123.008 123.008 121.529 1.479 RESID 8 (K): HA 4.365 4.365 4.351 0.014 RESID 8 (K): C 174.512 174.512 175.901 -1.389 RESID 8 (K): CA 54.741 54.741 56.237 -1.496 RESID 8 (K): CB 35.723 35.723 33.035 2.688 RESID 8 (K): H 8.650 8.650 8.543 0.107 RESID 9 (T): N 120.273 120.273 117.215 3.058 RESID 9 (T): HA 5.372 5.372 4.756 0.616 RESID 9 (T): C 174.170 174.170 173.839 0.331 RESID 9 (T): CA 61.756 61.756 60.600 1.156 RESID 9 (T): CB 70.757 70.757 69.982 0.775 RESID 9 (T): H 8.481 8.481 8.225 0.256 RESID 10 (Q): N 126.836 126.836 120.735 6.101 RESID 10 (Q): C 173.651 173.651 173.182 0.469 RESID 10 (Q): CA 54.236 54.236 54.920 -0.684 RESID 10 (Q): CB 34.484 34.484 30.696 3.788 RESID 10 (Q): H 9.295 9.295 8.424 0.871 RESID 11 (Q): N 121.367 121.367 123.194 -1.827 RESID 11 (Q): HA 5.646 5.646 4.780 0.866 RESID 11 (Q): C 176.069 176.069 174.916 1.153 RESID 11 (Q): CA 53.760 53.760 55.728 -1.968 RESID 11 (Q): CB 31.237 31.237 30.253 0.984 RESID 11 (Q): H 8.425 8.425 8.642 -0.217 RESID 12 (M): N 120.273 120.273 125.879 -5.606 RESID 12 (M): C 173.824 173.824 174.040 -0.216 RESID 12 (M): CA 54.598 54.598 54.579 0.019 RESID 12 (M): CB 37.258 37.258 36.966 0.292 RESID 12 (M): H 9.294 9.294 8.876 0.418 RESID 13 (Q): N 122.461 122.461 121.872 0.589 RESID 13 (Q): C 174.863 174.863 174.184 0.679 RESID 13 (Q): CA 54.753 54.753 54.738 0.015 RESID 13 (Q): CB 30.243 30.243 32.548 -2.305 RESID 13 (Q): H 8.790 8.790 8.909 -0.119 RESID 14 (V): N 126.289 126.289 118.987 7.302 RESID 14 (V): C 176.586 176.586 174.993 1.593 RESID 14 (V): CA 61.255 61.255 60.524 0.731 RESID 14 (V): CB 33.467 33.467 35.475 -2.008 RESID 14 (V): H 8.930 8.930 8.683 0.247 RESID 15 (G): N 117.539 117.539 115.314 2.225 RESID 15 (G): C 173.997 173.997 174.361 -0.364 RESID 15 (G): CA 44.245 44.245 45.281 -1.036 RESID 15 (G): H 9.351 9.351 8.846 0.505 RESID 16 (G): N 107.149 107.149 110.577 -3.428 RESID 16 (G): C 176.067 176.067 175.105 0.962 RESID 16 (G): CA 45.256 45.256 44.960 0.296 RESID 16 (G): H 8.284 8.284 8.180 0.104 RESID 17 (M): N 118.633 118.633 119.146 -0.513 RESID 17 (M): C 177.102 177.102 176.748 0.354 RESID 17 (M): CA 57.740 57.740 57.522 0.218 RESID 17 (M): CB 34.243 34.243 32.165 2.078 RESID 17 (M): H 8.509 8.509 7.926 0.583 RESID 18 (R): N 126.836 126.836 117.101 9.735 RESID 18 (R): C 175.032 175.032 176.868 -1.836 RESID 18 (R): CA 57.239 57.239 57.495 -0.256 RESID 18 (R): CB 32.744 32.744 29.096 3.648 RESID 18 (R): H 10.782 10.782 7.994 2.788 RESID 19 (C): N 114.805 114.805 117.640 -2.835 RESID 19 (C): CA 56.217 56.217 61.944 -5.728 RESID 19 (C): CB 30.413 30.413 27.783 2.630 RESID 19 (C): H 8.425 8.425 7.851 0.574 RESID 20 (A): CA 51.257 51.257 51.607 -0.350 RESID 20 (A): CB 19.247 19.247 19.930 -0.683 RESID 21 (A): N 118.906 118.906 121.026 -2.120 RESID 21 (A): HA 4.147 4.147 4.256 -0.109 RESID 21 (A): C 180.553 180.553 179.013 1.540 RESID 21 (A): CA 54.756 54.756 52.965 1.792 RESID 21 (A): CB 18.233 18.233 18.145 0.088 RESID 22 (C): N 121.914 121.914 117.222 4.692 RESID 22 (C): HA 3.821 3.821 4.126 -0.305 RESID 22 (C): C 177.966 177.966 176.171 1.795 RESID 22 (C): CA 64.748 64.748 61.402 3.346 RESID 22 (C): CB 29.245 29.245 25.807 3.438 RESID 22 (C): H 7.640 7.640 8.537 -0.897 RESID 23 (A): N 119.180 119.180 123.114 -3.934 RESID 23 (A): HA 3.603 3.603 3.911 -0.308 RESID 23 (A): C 179.173 179.173 179.369 -0.196 RESID 23 (A): CA 55.258 55.258 54.672 0.586 RESID 23 (A): CB 18.741 18.741 18.026 0.715 RESID 23 (A): H 6.629 6.629 8.418 -1.789 RESID 24 (S): N 112.618 112.618 113.844 -1.226 RESID 24 (S): HA 4.147 4.147 4.141 0.006 RESID 24 (S): C 176.764 176.764 176.530 0.234 RESID 24 (S): CA 61.259 61.259 61.536 -0.277 RESID 24 (S): CB 62.754 62.754 63.012 -0.258 RESID 24 (S): H 7.752 7.752 8.372 -0.620 RESID 25 (S): N 116.992 116.992 116.772 0.220 RESID 25 (S): HA 3.521 3.521 4.356 -0.835 RESID 25 (S): C 177.448 177.448 175.055 2.393 RESID 25 (S): CA 61.870 61.870 61.054 0.816 RESID 25 (S): CB 62.751 62.751 63.006 -0.255 RESID 25 (S): H 7.989 7.989 7.755 0.234 RESID 26 (I): N 122.461 122.461 121.777 0.684 RESID 26 (I): HA 3.330 3.330 4.046 -0.716 RESID 26 (I): C 176.930 176.930 177.690 -0.760 RESID 26 (I): CA 66.255 66.255 62.128 4.127 RESID 26 (I): CB 38.237 38.237 37.629 0.608 RESID 26 (I): H 7.583 7.583 7.320 0.263 RESID 27 (E): N 116.992 116.992 121.266 -4.274 RESID 27 (E): HA 3.466 3.466 3.904 -0.438 RESID 27 (E): C 178.916 178.916 178.858 0.058 RESID 27 (E): CA 60.753 60.753 60.187 0.566 RESID 27 (E): CB 29.707 29.707 29.646 0.061 RESID 27 (E): H 8.004 8.004 8.598 -0.594 RESID 28 (R): N 114.805 114.805 118.531 -3.726 RESID 28 (R): HA 3.956 3.956 4.045 -0.089 RESID 28 (R): C 179.517 179.517 176.975 2.542 RESID 28 (R): CA 58.752 58.752 58.676 0.076 RESID 28 (R): CB 30.746 30.746 30.331 0.415 RESID 28 (R): H 8.256 8.256 8.242 0.014 RESID 29 (A): N 118.633 118.633 119.689 -1.056 RESID 29 (A): HA 3.957 3.957 4.302 -0.345 RESID 29 (A): C 181.073 181.073 179.075 1.998 RESID 29 (A): CA 54.749 54.749 53.931 0.818 RESID 29 (A): CB 18.729 18.729 19.446 -0.717 RESID 29 (A): H 7.555 7.555 7.355 0.200 RESID 30 (L): N 115.899 115.899 120.815 -4.916 RESID 30 (L): HA 3.984 3.984 4.132 -0.148 RESID 30 (L): C 178.658 178.658 178.488 0.170 RESID 30 (L): CA 57.221 57.221 57.459 -0.238 RESID 30 (L): CB 41.248 41.248 42.120 -0.872 RESID 30 (L): H 7.976 7.976 8.433 -0.457 RESID 31 (E): N 115.899 115.899 116.306 -0.407 RESID 31 (E): HA 3.738 3.738 4.153 -0.415 RESID 31 (E): C 177.793 177.793 177.949 -0.156 RESID 31 (E): CA 58.727 58.727 58.119 0.608 RESID 31 (E): CB 29.241 29.241 29.675 -0.434 RESID 31 (E): H 8.116 8.116 8.435 -0.319 RESID 32 (R): N 114.258 114.258 117.040 -2.782 RESID 32 (R): HA 4.147 4.147 4.446 -0.299 RESID 32 (R): C 176.757 176.757 176.837 -0.080 RESID 32 (R): CA 56.250 56.250 56.305 -0.055 RESID 32 (R): CB 30.744 30.744 31.770 -1.026 RESID 32 (R): H 6.854 6.854 7.834 -0.980 RESID 33 (L): N 123.008 123.008 122.762 0.246 RESID 33 (L): HA 4.202 4.202 4.103 0.099 RESID 33 (L): C 176.412 176.412 176.881 -0.469 RESID 33 (L): CA 54.249 54.249 55.685 -1.436 RESID 33 (L): CB 41.739 41.739 42.018 -0.279 RESID 33 (L): H 7.501 7.501 7.769 -0.268 RESID 34 (K): N 127.383 127.383 123.285 4.098 RESID 34 (K): HA 3.874 3.874 4.181 -0.307 RESID 34 (K): C 176.412 176.412 177.981 -1.569 RESID 34 (K): CA 58.242 58.242 57.009 1.233 RESID 34 (K): CB 31.746 31.746 32.870 -1.125 RESID 34 (K): H 8.341 8.341 8.202 0.139 RESID 35 (G): N 111.524 111.524 109.649 1.875 RESID 35 (G): C 175.715 175.715 174.398 1.317 RESID 35 (G): CA 45.488 45.488 46.049 -0.561 RESID 35 (G): H 8.509 8.509 8.661 -0.152 RESID 36 (V): N 122.461 122.461 122.072 0.389 RESID 36 (V): HA 3.874 3.874 4.155 -0.281 RESID 36 (V): C 175.032 175.032 174.993 0.039 RESID 36 (V): CA 63.757 63.757 62.536 1.221 RESID 36 (V): CB 31.250 31.250 32.610 -1.360 RESID 36 (V): H 7.892 7.892 7.559 0.333 RESID 37 (A): N 131.758 131.758 130.958 0.800 RESID 37 (A): HA 4.365 4.365 4.643 -0.278 RESID 37 (A): C 177.619 177.619 176.592 1.027 RESID 37 (A): CA 53.246 53.246 52.195 1.051 RESID 37 (A): CB 20.722 20.722 20.590 0.132 RESID 37 (A): H 9.042 9.042 8.710 0.332 RESID 38 (E): N 114.258 114.258 116.872 -2.614 RESID 38 (E): HA 4.501 4.501 4.421 0.080 RESID 38 (E): C 173.651 173.651 173.798 -0.147 RESID 38 (E): CA 55.577 55.577 56.979 -1.402 RESID 38 (E): CB 33.666 33.666 31.991 1.675 RESID 38 (E): H 7.555 7.555 8.040 -0.485 RESID 39 (A): N 125.742 125.742 126.820 -1.078 RESID 39 (A): HA 5.101 5.101 5.050 0.051 RESID 39 (A): C 175.033 175.033 175.323 -0.290 RESID 39 (A): CA 51.280 51.280 51.828 -0.548 RESID 39 (A): CB 23.237 23.237 21.875 1.362 RESID 39 (A): H 9.014 9.014 8.371 0.643 RESID 40 (S): N 113.711 113.711 116.083 -2.372 RESID 40 (S): HA 4.855 4.855 5.182 -0.327 RESID 40 (S): C 173.824 173.824 173.396 0.428 RESID 40 (S): CA 56.254 56.254 57.600 -1.346 RESID 40 (S): CB 65.255 65.255 66.014 -0.759 RESID 40 (S): H 8.481 8.481 8.653 -0.172 RESID 41 (V): N 129.570 129.570 122.414 7.156 RESID 41 (V): C 175.204 175.204 175.493 -0.289 RESID 41 (V): CA 60.265 60.265 61.242 -0.978 RESID 41 (V): CB 33.743 33.743 32.489 1.254 RESID 41 (V): H 10.164 10.164 9.330 0.834 RESID 42 (T): N 123.008 123.008 120.905 2.103 RESID 42 (T): HA 4.392 4.392 4.642 -0.250 RESID 42 (T): C 175.030 175.030 174.526 0.504 RESID 42 (T): CA 60.760 60.760 61.075 -0.315 RESID 42 (T): CB 69.255 69.255 69.174 0.081 RESID 42 (T): H 8.453 8.453 8.510 -0.057 RESID 43 (V): N 128.476 128.476 124.627 3.849 RESID 43 (V): HA 3.302 3.302 3.667 -0.365 RESID 43 (V): C 176.067 176.067 176.844 -0.777 RESID 43 (V): CA 63.268 63.268 65.023 -1.755 RESID 43 (V): CB 32.227 32.227 31.570 0.657 RESID 43 (V): H 8.789 8.789 8.517 0.272 RESID 44 (A): N 119.180 119.180 119.697 -0.517 RESID 44 (A): HA 3.984 3.984 4.228 -0.244 RESID 44 (A): C 179.167 179.167 178.169 0.998 RESID 44 (A): CA 55.225 55.225 54.161 1.064 RESID 44 (A): CB 18.995 18.995 18.923 0.072 RESID 44 (A): H 8.509 8.509 8.006 0.503 RESID 45 (T): N 135.586 135.586 105.874 29.712 RESID 45 (T): HA 4.338 4.338 4.398 -0.060 RESID 45 (T): C 176.237 176.237 175.096 1.141 RESID 45 (T): CA 60.254 60.254 61.411 -1.157 RESID 45 (T): CB 70.261 70.261 71.091 -0.830 RESID 45 (T): H 6.713 6.713 7.514 -0.801 RESID 46 (G): N 110.977 110.977 111.692 -0.715 RESID 46 (G): C 172.096 172.096 173.337 -1.241 RESID 46 (G): CA 46.225 46.225 45.637 0.588 RESID 46 (G): H 7.835 7.835 8.160 -0.325 RESID 47 (R): N 118.086 118.086 117.431 0.655 RESID 47 (R): C 175.032 175.032 174.034 0.998 RESID 47 (R): CA 56.250 56.250 54.428 1.822 RESID 47 (R): CB 31.739 31.739 34.220 -2.481 RESID 47 (R): H 7.303 7.303 7.933 -0.630 RESID 48 (L): N 129.023 129.023 117.811 11.212 RESID 48 (L): HA 5.019 5.019 5.065 -0.046 RESID 48 (L): C 175.033 175.033 175.388 -0.355 RESID 48 (L): CA 53.250 53.250 53.731 -0.481 RESID 48 (L): CB 45.081 45.081 47.284 -2.203 RESID 48 (L): H 8.986 8.986 8.862 0.124 RESID 49 (T): N 123.008 123.008 117.326 5.682 RESID 49 (T): HA 4.964 4.964 5.273 -0.309 RESID 49 (T): C 173.475 173.475 172.508 0.967 RESID 49 (T): CA 61.752 61.752 61.682 0.070 RESID 49 (T): CB 69.756 69.756 71.443 -1.687 RESID 49 (T): H 9.154 9.154 8.332 0.822 RESID 50 (V): N 125.195 125.195 125.275 -0.080 RESID 50 (V): HA 5.182 5.182 4.805 0.377 RESID 50 (V): C 172.614 172.614 173.518 -0.904 RESID 50 (V): CA 58.762 58.762 60.343 -1.581 RESID 50 (V): CB 35.452 35.452 36.004 -0.552 RESID 50 (V): H 9.071 9.071 9.096 -0.025 RESID 51 (T): N 124.648 124.648 125.457 -0.809 RESID 51 (T): HA 5.782 5.782 5.115 0.667 RESID 51 (T): C 174.684 174.684 173.429 1.255 RESID 51 (T): CA 61.248 61.248 61.250 -0.002 RESID 51 (T): CB 70.265 70.265 69.421 0.844 RESID 51 (T): H 8.930 8.930 9.038 -0.108 RESID 52 (Y): N 124.648 124.648 123.606 1.042 RESID 52 (Y): HA 5.291 5.291 4.982 0.309 RESID 52 (Y): C 171.408 171.408 172.822 -1.414 RESID 52 (Y): CA 55.245 55.245 55.756 -0.511 RESID 52 (Y): CB 41.754 41.754 41.285 0.469 RESID 52 (Y): H 9.603 9.603 8.391 1.212 RESID 53 (D): N 119.180 119.180 121.245 -2.065 RESID 53 (D): HA 4.965 4.965 4.991 -0.026 RESID 53 (D): CA 50.009 50.009 50.366 -0.357 RESID 53 (D): CB 41.558 41.558 43.042 -1.484 RESID 53 (D): H 8.481 8.481 8.931 -0.450 RESID 54 (P): HA 5.373 5.373 4.929 0.444 RESID 54 (P): C 178.311 178.311 176.350 1.961 RESID 54 (P): CA 63.263 63.263 63.975 -0.712 RESID 54 (P): CB 32.243 32.243 31.847 0.396 RESID 55 (K): N 116.992 116.992 117.630 -0.638 RESID 55 (K): HA 4.120 4.120 4.494 -0.374 RESID 55 (K): C 177.802 177.802 177.727 0.075 RESID 55 (K): CA 57.726 57.726 56.454 1.272 RESID 55 (K): CB 31.865 31.865 33.875 -2.010 RESID 55 (K): H 8.284 8.284 7.894 0.390 RESID 56 (Q): N 115.352 115.352 118.809 -3.457 RESID 56 (Q): HA 4.311 4.311 4.249 0.062 RESID 56 (Q): C 175.031 175.031 176.813 -1.782 RESID 56 (Q): CA 56.756 56.756 58.101 -1.345 RESID 56 (Q): CB 33.752 33.752 29.964 3.788 RESID 56 (Q): H 7.864 7.864 8.661 -0.797 RESID 57 (V): N 120.273 120.273 111.491 8.782 RESID 57 (V): HA 4.393 4.393 4.510 -0.117 RESID 57 (V): C 170.718 170.718 173.778 -3.060 RESID 57 (V): CA 59.772 59.772 59.725 0.047 RESID 57 (V): CB 34.228 34.228 33.777 0.451 RESID 57 (V): H 8.172 8.172 8.169 0.003 RESID 58 (S): N 116.992 116.992 112.997 3.995 RESID 58 (S): C 175.377 175.377 174.998 0.379 RESID 58 (S): CA 55.251 55.251 57.763 -2.512 RESID 58 (S): CB 66.750 66.750 65.809 0.941 RESID 58 (S): H 7.611 7.611 8.105 -0.494 RESID 59 (E): N 120.820 120.820 120.850 -0.030 RESID 59 (E): HA 3.358 3.358 3.702 -0.344 RESID 59 (E): C 178.308 178.308 177.936 0.372 RESID 59 (E): CA 59.743 59.743 58.639 1.104 RESID 59 (E): CB 29.240 29.240 28.886 0.354 RESID 59 (E): H 8.930 8.930 8.686 0.244 RESID 60 (I): N 118.086 118.086 120.562 -2.476 RESID 60 (I): HA 3.738 3.738 3.690 0.048 RESID 60 (I): C 177.448 177.448 178.053 -0.605 RESID 60 (I): CA 63.749 63.749 63.842 -0.093 RESID 60 (I): CB 37.515 37.515 36.716 0.799 RESID 60 (I): H 7.583 7.583 7.987 -0.404 RESID 61 (T): N 119.727 119.727 114.268 5.459 RESID 61 (T): HA 3.766 3.766 4.132 -0.366 RESID 61 (T): C 177.104 177.104 175.402 1.702 RESID 61 (T): CA 66.264 66.264 66.475 -0.211 RESID 61 (T): CB 68.245 68.245 68.722 -0.476 RESID 61 (T): H 7.471 7.471 7.606 -0.135 RESID 62 (I): N 121.367 121.367 118.681 2.686 RESID 62 (I): HA 3.031 3.031 4.142 -1.111 RESID 62 (I): C 176.756 176.756 176.669 0.087 RESID 62 (I): CA 65.760 65.760 61.433 4.327 RESID 62 (I): CB 38.251 38.251 38.704 -0.453 RESID 62 (I): H 7.259 7.259 7.357 -0.098 RESID 63 (Q): N 117.539 117.539 120.629 -3.090 RESID 63 (Q): HA 3.602 3.602 3.869 -0.267 RESID 63 (Q): C 179.172 179.172 178.563 0.609 RESID 63 (Q): CA 59.755 59.755 59.459 0.296 RESID 63 (Q): CB 27.734 27.734 28.071 -0.337 RESID 63 (Q): H 7.976 7.976 8.635 -0.659 RESID 64 (E): N 119.180 119.180 118.448 0.732 RESID 64 (E): HA 3.874 3.874 4.022 -0.148 RESID 64 (E): C 179.866 179.866 178.298 1.568 RESID 64 (E): CA 59.259 59.259 59.082 0.177 RESID 64 (E): CB 29.700 29.700 29.500 0.200 RESID 64 (E): H 8.622 8.622 8.328 0.294 RESID 65 (R): N 119.727 119.727 118.820 0.907 RESID 65 (R): HA 4.093 4.093 4.340 -0.247 RESID 65 (R): C 178.310 178.310 178.047 0.263 RESID 65 (R): CA 57.256 57.256 57.448 -0.192 RESID 65 (R): CB 28.748 28.748 30.602 -1.854 RESID 65 (R): H 7.891 7.891 7.337 0.554 RESID 66 (I): N 118.086 118.086 120.317 -2.231 RESID 66 (I): HA 3.547 3.547 3.782 -0.235 RESID 66 (I): C 178.311 178.311 177.407 0.904 RESID 66 (I): CA 64.745 64.745 65.474 -0.729 RESID 66 (I): CB 37.681 37.681 38.126 -0.445 RESID 66 (I): H 7.443 7.443 8.469 -1.026 RESID 67 (A): N 121.914 121.914 121.501 0.413 RESID 67 (A): HA 4.529 4.529 4.500 0.029 RESID 67 (A): C 182.626 182.626 179.047 3.579 RESID 67 (A): CA 54.250 54.250 54.336 -0.086 RESID 67 (A): CB 17.735 17.735 18.684 -0.949 RESID 67 (A): H 8.116 8.116 8.151 -0.035 RESID 68 (A): N 121.367 121.367 120.887 0.480 RESID 68 (A): HA 4.012 4.012 4.237 -0.225 RESID 68 (A): C 179.690 179.690 179.115 0.575 RESID 68 (A): CA 54.259 54.259 54.127 0.132 RESID 68 (A): CB 18.221 18.221 18.456 -0.235 RESID 68 (A): H 7.948 7.948 7.232 0.716 RESID 69 (L): N 116.445 116.445 117.471 -1.026 RESID 69 (L): HA 4.147 4.147 4.199 -0.052 RESID 69 (L): C 176.931 176.931 177.926 -0.995 RESID 69 (L): CA 55.245 55.245 55.720 -0.475 RESID 69 (L): CB 43.241 43.241 41.583 1.658 RESID 69 (L): H 7.247 7.247 7.865 -0.618 RESID 70 (G): N 103.867 103.867 104.744 -0.877 RESID 70 (G): C 173.651 173.651 174.643 -0.992 RESID 70 (G): CA 44.472 44.472 44.831 -0.359 RESID 70 (G): H 7.668 7.668 7.716 -0.048 RESID 71 (Y): N 119.180 119.180 120.482 -1.302 RESID 71 (Y): C 174.513 174.513 174.821 -0.308 RESID 71 (Y): CA 57.020 57.020 57.064 -0.044 RESID 71 (Y): CB 39.502 39.502 39.725 -0.223 RESID 71 (Y): H 6.798 6.798 7.718 -0.920 RESID 72 (T): N 109.883 109.883 113.989 -4.106 RESID 72 (T): C 173.998 173.998 173.460 0.538 RESID 72 (T): CA 60.249 60.249 61.909 -1.660 RESID 72 (T): CB 71.254 71.254 70.258 0.996 RESID 72 (T): H 8.144 8.144 8.330 -0.186 RESID 73 (L): N 122.461 122.461 124.039 -1.578 RESID 73 (L): HA 5.046 5.046 5.012 0.034 RESID 73 (L): C 174.168 174.168 175.707 -1.539 RESID 73 (L): CA 53.252 53.252 53.847 -0.596 RESID 73 (L): CB 43.743 43.743 43.177 0.566 RESID 73 (L): H 8.397 8.397 8.651 -0.254 RESID 74 (A): N 125.195 125.195 121.811 3.384 RESID 74 (A): HA 4.338 4.338 4.585 -0.247 RESID 74 (A): C 176.931 176.931 175.093 1.838 RESID 74 (A): CA 55.254 55.254 51.426 3.828 RESID 74 (A): CB 18.225 18.225 22.524 -4.299 RESID 74 (A): H 8.200 8.200 8.631 -0.431 RESID 75 (E): N 120.820 120.820 122.454 -1.634 RESID 75 (E): HA 4.474 4.474 4.663 -0.189 RESID 75 (E): CA 54.458 54.458 53.155 1.303 RESID 75 (E): CB 29.591 29.591 32.694 -3.103 RESID 75 (E): H 8.397 8.397 8.631 -0.234 N HA C CA CB H RESID 8 (K): 1.479 0.014 -1.389 -1.496 2.688 0.107 RESID 9 (T): 3.058 0.616 0.331 1.156 0.775 0.256 RESID 10 (Q): 6.101 ----- 0.469 -0.684 3.788 0.871 RESID 11 (Q): -1.827 0.866 1.153 -1.968 0.984 -0.217 RESID 12 (M): -5.606 ----- -0.216 0.019 0.292 0.418 RESID 13 (Q): 0.589 ----- 0.679 0.015 -2.305 -0.119 RESID 14 (V): 7.302 ----- 1.593 0.731 -2.008 0.247 RESID 15 (G): 2.225 ----- -0.364 -1.036 ----- 0.505 RESID 16 (G): -3.428 ----- 0.962 0.296 ----- 0.104 RESID 17 (M): -0.513 ----- 0.354 0.218 2.078 0.583 RESID 18 (R): 9.735 ----- -1.836 -0.256 3.648 2.788 RESID 19 (C): -2.835 ----- ----- -5.728 2.630 0.574 RESID 20 (A): ----- ----- ----- -0.350 -0.683 ----- RESID 21 (A): -2.120 -0.109 1.540 1.792 0.088 ----- RESID 22 (C): 4.692 -0.305 1.795 3.346 3.438 -0.897 RESID 23 (A): -3.934 -0.308 -0.196 0.586 0.715 -1.789 RESID 24 (S): -1.226 0.006 0.234 -0.277 -0.258 -0.620 RESID 25 (S): 0.220 -0.835 2.393 0.816 -0.255 0.234 RESID 26 (I): 0.684 -0.716 -0.760 4.127 0.608 0.263 RESID 27 (E): -4.274 -0.438 0.058 0.566 0.061 -0.594 RESID 28 (R): -3.726 -0.089 2.542 0.076 0.415 0.014 RESID 29 (A): -1.056 -0.345 1.998 0.818 -0.717 0.200 RESID 30 (L): -4.916 -0.148 0.170 -0.238 -0.872 -0.457 RESID 31 (E): -0.407 -0.415 -0.156 0.608 -0.434 -0.319 RESID 32 (R): -2.782 -0.299 -0.080 -0.055 -1.026 -0.980 RESID 33 (L): 0.246 0.099 -0.469 -1.436 -0.279 -0.268 RESID 34 (K): 4.098 -0.307 -1.569 1.233 -1.125 0.139 RESID 35 (G): 1.875 ----- 1.317 -0.561 ----- -0.152 RESID 36 (V): 0.389 -0.281 0.039 1.221 -1.360 0.333 RESID 37 (A): 0.800 -0.278 1.027 1.051 0.132 0.332 RESID 38 (E): -2.614 0.080 -0.147 -1.402 1.675 -0.485 RESID 39 (A): -1.078 0.051 -0.290 -0.548 1.362 0.643 RESID 40 (S): -2.372 -0.327 0.428 -1.346 -0.759 -0.172 RESID 41 (V): 7.156 ----- -0.289 -0.978 1.254 0.834 RESID 42 (T): 2.103 -0.250 0.504 -0.315 0.081 -0.057 RESID 43 (V): 3.849 -0.365 -0.777 -1.755 0.657 0.272 RESID 44 (A): -0.517 -0.244 0.998 1.064 0.072 0.503 RESID 45 (T): 29.712 -0.060 1.141 -1.157 -0.830 -0.801 RESID 46 (G): -0.715 ----- -1.241 0.588 ----- -0.325 RESID 47 (R): 0.655 ----- 0.998 1.822 -2.481 -0.630 RESID 48 (L): 11.212 -0.046 -0.355 -0.481 -2.203 0.124 RESID 49 (T): 5.682 -0.309 0.967 0.070 -1.687 0.822 RESID 50 (V): -0.080 0.377 -0.904 -1.581 -0.552 -0.025 RESID 51 (T): -0.809 0.667 1.255 -0.002 0.844 -0.108 RESID 52 (Y): 1.042 0.309 -1.414 -0.511 0.469 1.212 RESID 53 (D): -2.065 -0.026 ----- -0.357 -1.484 -0.450 RESID 54 (P): ----- 0.444 1.961 -0.712 0.396 ----- RESID 55 (K): -0.638 -0.374 0.075 1.272 -2.010 0.390 RESID 56 (Q): -3.457 0.062 -1.782 -1.345 3.788 -0.797 RESID 57 (V): 8.782 -0.117 -3.060 0.047 0.451 0.003 RESID 58 (S): 3.995 ----- 0.379 -2.512 0.941 -0.494 RESID 59 (E): -0.030 -0.344 0.372 1.104 0.354 0.244 RESID 60 (I): -2.476 0.048 -0.605 -0.093 0.799 -0.404 RESID 61 (T): 5.459 -0.366 1.702 -0.211 -0.476 -0.135 RESID 62 (I): 2.686 -1.111 0.087 4.327 -0.453 -0.098 RESID 63 (Q): -3.090 -0.267 0.609 0.296 -0.337 -0.659 RESID 64 (E): 0.732 -0.148 1.568 0.177 0.200 0.294 RESID 65 (R): 0.907 -0.247 0.263 -0.192 -1.854 0.554 RESID 66 (I): -2.231 -0.235 0.904 -0.729 -0.445 -1.026 RESID 67 (A): 0.413 0.029 3.579 -0.086 -0.949 -0.035 RESID 68 (A): 0.480 -0.225 0.575 0.132 -0.235 0.716 RESID 69 (L): -1.026 -0.052 -0.995 -0.475 1.658 -0.618 RESID 70 (G): -0.877 ----- -0.992 -0.359 ----- -0.048 RESID 71 (Y): -1.302 ----- -0.308 -0.044 -0.223 -0.920 RESID 72 (T): -4.106 ----- 0.538 -1.660 0.996 -0.186 RESID 73 (L): -1.578 0.034 -1.539 -0.596 0.566 -0.254 RESID 74 (A): 3.384 -0.247 1.838 3.828 -4.299 -0.431 RESID 75 (E): -1.634 -0.189 ----- 1.303 -3.103 -0.234 DATA CS_STAT_INFO N RMS: 5.069 ppm Count: 67 Average Difference: -0.903 +/- 5.025 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 51 Average Difference: 0.138 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.224 ppm Count: 65 Average Difference: -0.292 +/- 1.198 ppm DATA CS_STAT_INFO CA RMS: 1.483 ppm Count: 69 Average Difference: -0.008 +/- 1.494 ppm DATA CS_STAT_INFO CB RMS: 1.582 ppm Count: 64 Average Difference: -0.036 +/- 1.594 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 66 Average Difference: 0.018 +/- 0.642 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 7 (L): N 119.727 119.727 123.615 -3.888 RESID 7 (L): HA 4.338 4.338 4.288 0.050 RESID 7 (L): C 176.410 176.410 176.802 -0.392 RESID 7 (L): CA 54.010 54.010 55.072 -1.062 RESID 7 (L): CB 43.226 43.226 42.911 0.315 RESID 7 (L): H 7.919 7.919 8.479 -0.560 RESID 8 (K): N 123.008 123.008 125.479 -2.471 RESID 8 (K): HA 4.365 4.365 4.460 -0.095 RESID 8 (K): C 174.512 174.512 175.180 -0.668 RESID 8 (K): CA 54.741 54.741 55.011 -0.270 RESID 8 (K): CB 35.723 35.723 34.416 1.307 RESID 8 (K): H 8.650 8.650 8.042 0.608 RESID 9 (T): N 120.273 120.273 118.127 2.146 RESID 9 (T): HA 5.372 5.372 5.034 0.338 RESID 9 (T): C 174.170 174.170 173.893 0.277 RESID 9 (T): CA 61.756 61.756 61.625 0.131 RESID 9 (T): CB 70.757 70.757 70.385 0.372 RESID 9 (T): H 8.481 8.481 8.241 0.240 RESID 10 (Q): N 126.836 126.836 123.525 3.311 RESID 10 (Q): C 173.651 173.651 173.291 0.360 RESID 10 (Q): CA 54.236 54.236 54.504 -0.268 RESID 10 (Q): CB 34.484 34.484 33.153 1.331 RESID 10 (Q): H 9.295 9.295 8.578 0.717 RESID 11 (Q): N 121.367 121.367 124.458 -3.091 RESID 11 (Q): HA 5.646 5.646 5.166 0.480 RESID 11 (Q): C 176.069 176.069 174.645 1.424 RESID 11 (Q): CA 53.760 53.760 54.367 -0.607 RESID 11 (Q): CB 31.237 31.237 31.549 -0.312 RESID 11 (Q): H 8.425 8.425 8.613 -0.188 RESID 12 (M): N 120.273 120.273 123.090 -2.817 RESID 12 (M): C 173.824 173.824 174.135 -0.311 RESID 12 (M): CA 54.598 54.598 53.522 1.076 RESID 12 (M): CB 37.258 37.258 36.476 0.782 RESID 12 (M): H 9.294 9.294 8.348 0.946 RESID 13 (Q): N 122.461 122.461 121.366 1.095 RESID 13 (Q): C 174.863 174.863 174.152 0.711 RESID 13 (Q): CA 54.753 54.753 54.451 0.302 RESID 13 (Q): CB 30.243 30.243 29.813 0.430 RESID 13 (Q): H 8.790 8.790 8.707 0.083 RESID 14 (V): N 126.289 126.289 124.398 1.891 RESID 14 (V): C 176.586 176.586 176.015 0.571 RESID 14 (V): CA 61.255 61.255 60.904 0.352 RESID 14 (V): CB 33.467 33.467 35.283 -1.816 RESID 14 (V): H 8.930 8.930 8.645 0.285 RESID 15 (G): N 117.539 117.539 113.376 4.163 RESID 15 (G): C 173.997 173.997 174.525 -0.528 RESID 15 (G): CA 44.245 44.245 44.544 -0.299 RESID 15 (G): H 9.351 9.351 8.792 0.559 RESID 16 (G): N 107.149 107.149 113.389 -6.240 RESID 16 (G): C 176.067 176.067 174.999 1.068 RESID 16 (G): CA 45.256 45.256 45.988 -0.732 RESID 16 (G): H 8.284 8.284 8.710 -0.426 RESID 17 (M): N 118.633 118.633 119.314 -0.681 RESID 17 (M): C 177.102 177.102 175.869 1.233 RESID 17 (M): CA 57.740 57.740 54.559 3.181 RESID 17 (M): CB 34.243 34.243 32.185 2.058 RESID 17 (M): H 8.509 8.509 7.933 0.576 RESID 18 (R): N 126.836 126.836 121.171 5.665 RESID 18 (R): C 175.032 175.032 175.610 -0.578 RESID 18 (R): CA 57.239 57.239 57.700 -0.461 RESID 18 (R): CB 32.744 32.744 29.957 2.787 RESID 18 (R): H 10.782 10.782 7.955 2.827 RESID 19 (C): N 114.805 114.805 121.011 -6.206 RESID 19 (C): CA 56.217 56.217 59.214 -2.997 RESID 19 (C): CB 30.413 30.413 27.967 2.446 RESID 19 (C): H 8.425 8.425 8.126 0.299 RESID 20 (A): CA 51.257 51.257 55.299 -4.042 RESID 20 (A): CB 19.247 19.247 18.986 0.261 RESID 21 (A): N 118.906 118.906 120.103 -1.197 RESID 21 (A): HA 4.147 4.147 4.197 -0.050 RESID 21 (A): C 180.553 180.553 178.905 1.648 RESID 21 (A): CA 54.756 54.756 54.215 0.541 RESID 21 (A): CB 18.233 18.233 18.031 0.202 RESID 22 (C): N 121.914 121.914 116.638 5.276 RESID 22 (C): HA 3.821 3.821 4.478 -0.657 RESID 22 (C): C 177.966 177.966 177.199 0.767 RESID 22 (C): CA 64.748 64.748 60.618 4.130 RESID 22 (C): CB 29.245 29.245 28.914 0.331 RESID 22 (C): H 7.640 7.640 7.533 0.107 RESID 23 (A): N 119.180 119.180 124.191 -5.011 RESID 23 (A): HA 3.603 3.603 3.833 -0.230 RESID 23 (A): C 179.173 179.173 178.678 0.495 RESID 23 (A): CA 55.258 55.258 55.156 0.102 RESID 23 (A): CB 18.741 18.741 17.924 0.817 RESID 23 (A): H 6.629 6.629 8.652 -2.023 RESID 24 (S): N 112.618 112.618 113.741 -1.123 RESID 24 (S): HA 4.147 4.147 4.202 -0.055 RESID 24 (S): C 176.764 176.764 176.915 -0.151 RESID 24 (S): CA 61.259 61.259 62.044 -0.785 RESID 24 (S): CB 62.754 62.754 62.817 -0.063 RESID 24 (S): H 7.752 7.752 8.244 -0.492 RESID 25 (S): N 116.992 116.992 118.813 -1.821 RESID 25 (S): HA 3.521 3.521 4.217 -0.696 RESID 25 (S): C 177.448 177.448 175.814 1.634 RESID 25 (S): CA 61.870 61.870 61.251 0.619 RESID 25 (S): CB 62.751 62.751 63.148 -0.397 RESID 25 (S): H 7.989 7.989 7.701 0.288 RESID 26 (I): N 122.461 122.461 122.324 0.137 RESID 26 (I): HA 3.330 3.330 3.955 -0.625 RESID 26 (I): C 176.930 176.930 177.356 -0.426 RESID 26 (I): CA 66.255 66.255 63.783 2.472 RESID 26 (I): CB 38.237 38.237 38.177 0.060 RESID 26 (I): H 7.583 7.583 7.455 0.128 RESID 27 (E): N 116.992 116.992 120.035 -3.043 RESID 27 (E): HA 3.466 3.466 3.962 -0.496 RESID 27 (E): C 178.916 178.916 178.851 0.065 RESID 27 (E): CA 60.753 60.753 59.731 1.022 RESID 27 (E): CB 29.707 29.707 29.754 -0.047 RESID 27 (E): H 8.004 8.004 8.525 -0.521 RESID 28 (R): N 114.805 114.805 119.087 -4.282 RESID 28 (R): HA 3.956 3.956 4.128 -0.172 RESID 28 (R): C 179.517 179.517 177.786 1.731 RESID 28 (R): CA 58.752 58.752 58.774 -0.022 RESID 28 (R): CB 30.746 30.746 30.262 0.484 RESID 28 (R): H 8.256 8.256 7.964 0.292 RESID 29 (A): N 118.633 118.633 121.308 -2.675 RESID 29 (A): HA 3.957 3.957 4.285 -0.328 RESID 29 (A): C 181.073 181.073 179.005 2.068 RESID 29 (A): CA 54.749 54.749 53.517 1.232 RESID 29 (A): CB 18.729 18.729 18.987 -0.258 RESID 29 (A): H 7.555 7.555 7.759 -0.204 RESID 30 (L): N 115.899 115.899 120.917 -5.018 RESID 30 (L): HA 3.984 3.984 4.023 -0.039 RESID 30 (L): C 178.658 178.658 178.813 -0.155 RESID 30 (L): CA 57.221 57.221 57.917 -0.696 RESID 30 (L): CB 41.248 41.248 41.983 -0.735 RESID 30 (L): H 7.976 7.976 8.131 -0.155 RESID 31 (E): N 115.899 115.899 114.906 0.993 RESID 31 (E): HA 3.738 3.738 4.173 -0.435 RESID 31 (E): C 177.793 177.793 177.308 0.485 RESID 31 (E): CA 58.727 58.727 58.239 0.488 RESID 31 (E): CB 29.241 29.241 29.387 -0.146 RESID 31 (E): H 8.116 8.116 7.823 0.293 RESID 32 (R): N 114.258 114.258 117.989 -3.731 RESID 32 (R): HA 4.147 4.147 4.448 -0.301 RESID 32 (R): C 176.757 176.757 176.998 -0.241 RESID 32 (R): CA 56.250 56.250 55.007 1.243 RESID 32 (R): CB 30.744 30.744 31.087 -0.343 RESID 32 (R): H 6.854 6.854 7.718 -0.864 RESID 33 (L): N 123.008 123.008 122.933 0.075 RESID 33 (L): HA 4.202 4.202 4.197 0.005 RESID 33 (L): C 176.412 176.412 176.714 -0.302 RESID 33 (L): CA 54.249 54.249 55.002 -0.753 RESID 33 (L): CB 41.739 41.739 41.783 -0.044 RESID 33 (L): H 7.501 7.501 7.525 -0.024 RESID 34 (K): N 127.383 127.383 126.136 1.247 RESID 34 (K): HA 3.874 3.874 4.121 -0.247 RESID 34 (K): C 176.412 176.412 177.338 -0.926 RESID 34 (K): CA 58.242 58.242 57.273 0.969 RESID 34 (K): CB 31.746 31.746 31.966 -0.220 RESID 34 (K): H 8.341 8.341 8.568 -0.227 RESID 35 (G): N 111.524 111.524 112.900 -1.376 RESID 35 (G): C 175.715 175.715 173.493 2.222 RESID 35 (G): CA 45.488 45.488 44.835 0.653 RESID 35 (G): H 8.509 8.509 8.468 0.041 RESID 36 (V): N 122.461 122.461 121.719 0.742 RESID 36 (V): HA 3.874 3.874 4.045 -0.171 RESID 36 (V): C 175.032 175.032 174.811 0.221 RESID 36 (V): CA 63.757 63.757 63.353 0.404 RESID 36 (V): CB 31.250 31.250 32.205 -0.955 RESID 36 (V): H 7.892 7.892 7.634 0.258 RESID 37 (A): N 131.758 131.758 130.442 1.316 RESID 37 (A): HA 4.365 4.365 4.605 -0.240 RESID 37 (A): C 177.619 177.619 177.021 0.598 RESID 37 (A): CA 53.246 53.246 52.337 0.909 RESID 37 (A): CB 20.722 20.722 21.370 -0.648 RESID 37 (A): H 9.042 9.042 8.911 0.131 RESID 38 (E): N 114.258 114.258 117.770 -3.512 RESID 38 (E): HA 4.501 4.501 4.508 -0.007 RESID 38 (E): C 173.651 173.651 174.037 -0.386 RESID 38 (E): CA 55.577 55.577 57.040 -1.463 RESID 38 (E): CB 33.666 33.666 32.635 1.031 RESID 38 (E): H 7.555 7.555 7.857 -0.302 RESID 39 (A): N 125.742 125.742 126.517 -0.775 RESID 39 (A): HA 5.101 5.101 5.304 -0.203 RESID 39 (A): C 175.033 175.033 175.635 -0.602 RESID 39 (A): CA 51.280 51.280 51.069 0.211 RESID 39 (A): CB 23.237 23.237 22.562 0.675 RESID 39 (A): H 9.014 9.014 8.425 0.589 RESID 40 (S): N 113.711 113.711 114.321 -0.610 RESID 40 (S): HA 4.855 4.855 4.801 0.054 RESID 40 (S): C 173.824 173.824 172.943 0.881 RESID 40 (S): CA 56.254 56.254 58.461 -2.207 RESID 40 (S): CB 65.255 65.255 65.354 -0.099 RESID 40 (S): H 8.481 8.481 8.559 -0.078 RESID 41 (V): N 129.570 129.570 127.492 2.078 RESID 41 (V): C 175.204 175.204 176.471 -1.267 RESID 41 (V): CA 60.265 60.265 62.243 -1.978 RESID 41 (V): CB 33.743 33.743 32.249 1.494 RESID 41 (V): H 10.164 10.164 9.509 0.655 RESID 42 (T): N 123.008 123.008 124.491 -1.483 RESID 42 (T): HA 4.392 4.392 4.446 -0.054 RESID 42 (T): C 175.030 175.030 175.078 -0.048 RESID 42 (T): CA 60.760 60.760 62.207 -1.447 RESID 42 (T): CB 69.255 69.255 68.506 0.749 RESID 42 (T): H 8.453 8.453 8.883 -0.430 RESID 43 (V): N 128.476 128.476 128.187 0.289 RESID 43 (V): HA 3.302 3.302 3.701 -0.399 RESID 43 (V): C 176.067 176.067 177.393 -1.326 RESID 43 (V): CA 63.268 63.268 66.169 -2.901 RESID 43 (V): CB 32.227 32.227 31.371 0.856 RESID 43 (V): H 8.789 8.789 8.814 -0.025 RESID 44 (A): N 119.180 119.180 120.640 -1.460 RESID 44 (A): HA 3.984 3.984 4.169 -0.185 RESID 44 (A): C 179.167 179.167 178.072 1.095 RESID 44 (A): CA 55.225 55.225 54.584 0.641 RESID 44 (A): CB 18.995 18.995 18.432 0.563 RESID 44 (A): H 8.509 8.509 8.501 0.008 RESID 45 (T): N 135.586 135.586 106.918 28.668 RESID 45 (T): HA 4.338 4.338 4.422 -0.084 RESID 45 (T): C 176.237 176.237 176.026 0.211 RESID 45 (T): CA 60.254 60.254 62.059 -1.805 RESID 45 (T): CB 70.261 70.261 71.695 -1.434 RESID 45 (T): H 6.713 6.713 7.582 -0.869 RESID 46 (G): N 110.977 110.977 111.924 -0.947 RESID 46 (G): C 172.096 172.096 174.218 -2.122 RESID 46 (G): CA 46.225 46.225 45.289 0.936 RESID 46 (G): H 7.835 7.835 8.404 -0.569 RESID 47 (R): N 118.086 118.086 118.532 -0.446 RESID 47 (R): C 175.032 175.032 174.708 0.324 RESID 47 (R): CA 56.250 56.250 56.185 0.065 RESID 47 (R): CB 31.739 31.739 31.912 -0.173 RESID 47 (R): H 7.303 7.303 7.277 0.026 RESID 48 (L): N 129.023 129.023 121.628 7.395 RESID 48 (L): HA 5.019 5.019 5.186 -0.167 RESID 48 (L): C 175.033 175.033 176.195 -1.162 RESID 48 (L): CA 53.250 53.250 53.595 -0.345 RESID 48 (L): CB 45.081 45.081 46.548 -1.467 RESID 48 (L): H 8.986 8.986 8.342 0.644 RESID 49 (T): N 123.008 123.008 117.561 5.447 RESID 49 (T): HA 4.964 4.964 5.283 -0.319 RESID 49 (T): C 173.475 173.475 172.570 0.905 RESID 49 (T): CA 61.752 61.752 61.976 -0.224 RESID 49 (T): CB 69.756 69.756 71.502 -1.746 RESID 49 (T): H 9.154 9.154 8.201 0.953 RESID 50 (V): N 125.195 125.195 126.121 -0.926 RESID 50 (V): HA 5.182 5.182 4.795 0.387 RESID 50 (V): C 172.614 172.614 173.514 -0.900 RESID 50 (V): CA 58.762 58.762 60.251 -1.489 RESID 50 (V): CB 35.452 35.452 35.950 -0.498 RESID 50 (V): H 9.071 9.071 9.239 -0.168 RESID 51 (T): N 124.648 124.648 126.206 -1.558 RESID 51 (T): HA 5.782 5.782 5.224 0.557 RESID 51 (T): C 174.684 174.684 174.015 0.669 RESID 51 (T): CA 61.248 61.248 61.609 -0.361 RESID 51 (T): CB 70.265 70.265 69.631 0.634 RESID 51 (T): H 8.930 8.930 8.954 -0.024 RESID 52 (Y): N 124.648 124.648 123.002 1.646 RESID 52 (Y): HA 5.291 5.291 5.114 0.177 RESID 52 (Y): C 171.408 171.408 172.937 -1.529 RESID 52 (Y): CA 55.245 55.245 55.466 -0.221 RESID 52 (Y): CB 41.754 41.754 41.153 0.601 RESID 52 (Y): H 9.603 9.603 8.872 0.731 RESID 53 (D): N 119.180 119.180 121.799 -2.619 RESID 53 (D): HA 4.965 4.965 5.062 -0.097 RESID 53 (D): CA 50.009 50.009 51.316 -1.307 RESID 53 (D): CB 41.558 41.558 42.580 -1.022 RESID 53 (D): H 8.481 8.481 8.578 -0.097 RESID 54 (P): HA 5.373 5.373 5.069 0.304 RESID 54 (P): C 178.311 178.311 176.718 1.593 RESID 54 (P): CA 63.263 63.263 63.666 -0.403 RESID 54 (P): CB 32.243 32.243 31.793 0.451 RESID 55 (K): N 116.992 116.992 117.736 -0.744 RESID 55 (K): HA 4.120 4.120 4.426 -0.306 RESID 55 (K): C 177.802 177.802 178.031 -0.229 RESID 55 (K): CA 57.726 57.726 56.811 0.915 RESID 55 (K): CB 31.865 31.865 33.862 -1.997 RESID 55 (K): H 8.284 8.284 8.245 0.039 RESID 56 (Q): N 115.352 115.352 118.624 -3.272 RESID 56 (Q): HA 4.311 4.311 4.208 0.103 RESID 56 (Q): C 175.031 175.031 176.841 -1.810 RESID 56 (Q): CA 56.756 56.756 58.217 -1.461 RESID 56 (Q): CB 33.752 33.752 29.930 3.822 RESID 56 (Q): H 7.864 7.864 8.567 -0.703 RESID 57 (V): N 120.273 120.273 110.961 9.312 RESID 57 (V): HA 4.393 4.393 4.456 -0.063 RESID 57 (V): C 170.718 170.718 173.635 -2.917 RESID 57 (V): CA 59.772 59.772 60.108 -0.336 RESID 57 (V): CB 34.228 34.228 34.760 -0.532 RESID 57 (V): H 8.172 8.172 8.250 -0.078 RESID 58 (S): N 116.992 116.992 113.295 3.697 RESID 58 (S): C 175.377 175.377 174.866 0.511 RESID 58 (S): CA 55.251 55.251 56.754 -1.503 RESID 58 (S): CB 66.750 66.750 66.150 0.600 RESID 58 (S): H 7.611 7.611 7.860 -0.249 RESID 59 (E): N 120.820 120.820 121.517 -0.697 RESID 59 (E): HA 3.358 3.358 3.863 -0.505 RESID 59 (E): C 178.308 178.308 177.489 0.819 RESID 59 (E): CA 59.743 59.743 58.713 1.030 RESID 59 (E): CB 29.240 29.240 28.560 0.680 RESID 59 (E): H 8.930 8.930 8.694 0.236 RESID 60 (I): N 118.086 118.086 120.751 -2.665 RESID 60 (I): HA 3.738 3.738 3.711 0.027 RESID 60 (I): C 177.448 177.448 178.098 -0.650 RESID 60 (I): CA 63.749 63.749 63.816 -0.068 RESID 60 (I): CB 37.515 37.515 36.693 0.822 RESID 60 (I): H 7.583 7.583 7.451 0.132 RESID 61 (T): N 119.727 119.727 114.457 5.270 RESID 61 (T): HA 3.766 3.766 4.015 -0.249 RESID 61 (T): C 177.104 177.104 176.562 0.542 RESID 61 (T): CA 66.264 66.264 66.622 -0.358 RESID 61 (T): CB 68.245 68.245 68.745 -0.500 RESID 61 (T): H 7.471 7.471 7.739 -0.268 RESID 62 (I): N 121.367 121.367 121.036 0.331 RESID 62 (I): HA 3.031 3.031 3.921 -0.890 RESID 62 (I): C 176.756 176.756 176.518 0.238 RESID 62 (I): CA 65.760 65.760 62.340 3.421 RESID 62 (I): CB 38.251 38.251 37.888 0.363 RESID 62 (I): H 7.259 7.259 7.361 -0.102 RESID 63 (Q): N 117.539 117.539 120.667 -3.128 RESID 63 (Q): HA 3.602 3.602 3.839 -0.237 RESID 63 (Q): C 179.172 179.172 178.126 1.046 RESID 63 (Q): CA 59.755 59.755 60.030 -0.275 RESID 63 (Q): CB 27.734 27.734 28.468 -0.735 RESID 63 (Q): H 7.976 7.976 8.075 -0.099 RESID 64 (E): N 119.180 119.180 118.291 0.889 RESID 64 (E): HA 3.874 3.874 3.963 -0.089 RESID 64 (E): C 179.866 179.866 179.024 0.842 RESID 64 (E): CA 59.259 59.259 59.136 0.123 RESID 64 (E): CB 29.700 29.700 29.277 0.423 RESID 64 (E): H 8.622 8.622 7.739 0.883 RESID 65 (R): N 119.727 119.727 120.040 -0.313 RESID 65 (R): HA 4.093 4.093 4.142 -0.049 RESID 65 (R): C 178.310 178.310 178.710 -0.400 RESID 65 (R): CA 57.256 57.256 58.137 -0.881 RESID 65 (R): CB 28.748 28.748 29.433 -0.685 RESID 65 (R): H 7.891 7.891 7.782 0.109 RESID 66 (I): N 118.086 118.086 119.713 -1.627 RESID 66 (I): HA 3.547 3.547 3.772 -0.225 RESID 66 (I): C 178.311 178.311 177.787 0.524 RESID 66 (I): CA 64.745 64.745 65.520 -0.775 RESID 66 (I): CB 37.681 37.681 37.977 -0.296 RESID 66 (I): H 7.443 7.443 7.936 -0.493 RESID 67 (A): N 121.914 121.914 121.692 0.222 RESID 67 (A): HA 4.529 4.529 4.493 0.036 RESID 67 (A): C 182.626 182.626 180.232 2.394 RESID 67 (A): CA 54.250 54.250 54.464 -0.214 RESID 67 (A): CB 17.735 17.735 18.488 -0.753 RESID 67 (A): H 8.116 8.116 8.162 -0.046 RESID 68 (A): N 121.367 121.367 121.560 -0.193 RESID 68 (A): HA 4.012 4.012 4.148 -0.136 RESID 68 (A): C 179.690 179.690 178.704 0.986 RESID 68 (A): CA 54.259 54.259 54.501 -0.242 RESID 68 (A): CB 18.221 18.221 18.791 -0.570 RESID 68 (A): H 7.948 7.948 8.162 -0.214 RESID 69 (L): N 116.445 116.445 116.673 -0.228 RESID 69 (L): HA 4.147 4.147 4.427 -0.280 RESID 69 (L): C 176.931 176.931 176.946 -0.015 RESID 69 (L): CA 55.245 55.245 54.141 1.104 RESID 69 (L): CB 43.241 43.241 41.179 2.062 RESID 69 (L): H 7.247 7.247 7.506 -0.259 RESID 70 (G): N 103.867 103.867 106.307 -2.440 RESID 70 (G): C 173.651 173.651 173.524 0.127 RESID 70 (G): CA 44.472 44.472 45.310 -0.838 RESID 70 (G): H 7.668 7.668 7.557 0.111 RESID 71 (Y): N 119.180 119.180 117.591 1.589 RESID 71 (Y): C 174.513 174.513 174.898 -0.385 RESID 71 (Y): CA 57.020 57.020 55.766 1.254 RESID 71 (Y): CB 39.502 39.502 41.203 -1.700 RESID 71 (Y): H 6.798 6.798 7.336 -0.538 RESID 72 (T): N 109.883 109.883 111.832 -1.949 RESID 72 (T): C 173.998 173.998 173.115 0.883 RESID 72 (T): CA 60.249 60.249 61.060 -0.811 RESID 72 (T): CB 71.254 71.254 71.126 0.128 RESID 72 (T): H 8.144 8.144 8.312 -0.168 RESID 73 (L): N 122.461 122.461 116.969 5.492 RESID 73 (L): HA 5.046 5.046 5.321 -0.275 RESID 73 (L): C 174.168 174.168 174.889 -0.721 RESID 73 (L): CA 53.252 53.252 53.758 -0.506 RESID 73 (L): CB 43.743 43.743 46.228 -2.485 RESID 73 (L): H 8.397 8.397 8.363 0.034 RESID 74 (A): N 125.195 125.195 123.589 1.606 RESID 74 (A): HA 4.338 4.338 4.801 -0.463 RESID 74 (A): C 176.931 176.931 175.649 1.282 RESID 74 (A): CA 55.254 55.254 51.526 3.728 RESID 74 (A): CB 18.225 18.225 21.400 -3.175 RESID 74 (A): H 8.200 8.200 8.849 -0.649 RESID 75 (E): N 120.820 120.820 125.067 -4.247 RESID 75 (E): HA 4.474 4.474 4.809 -0.335 RESID 75 (E): CA 54.458 54.458 51.984 2.474 RESID 75 (E): CB 29.591 29.591 32.370 -2.779 RESID 75 (E): H 8.397 8.397 8.642 -0.245 N HA C CA CB H RESID 8 (K): -2.471 -0.095 -0.668 -0.270 1.307 0.608 RESID 9 (T): 2.146 0.338 0.277 0.131 0.372 0.240 RESID 10 (Q): 3.311 ----- 0.360 -0.268 1.331 0.717 RESID 11 (Q): -3.091 0.480 1.424 -0.607 -0.312 -0.188 RESID 12 (M): -2.817 ----- -0.311 1.076 0.782 0.946 RESID 13 (Q): 1.095 ----- 0.711 0.302 0.430 0.083 RESID 14 (V): 1.891 ----- 0.571 0.352 -1.816 0.285 RESID 15 (G): 4.163 ----- -0.528 -0.299 ----- 0.559 RESID 16 (G): -6.240 ----- 1.068 -0.732 ----- -0.426 RESID 17 (M): -0.681 ----- 1.233 3.181 2.058 0.576 RESID 18 (R): 5.665 ----- -0.578 -0.461 2.787 2.827 RESID 19 (C): -6.206 ----- ----- -2.997 2.446 0.299 RESID 20 (A): ----- ----- ----- -4.042 0.261 ----- RESID 21 (A): -1.197 -0.050 1.648 0.541 0.202 ----- RESID 22 (C): 5.276 -0.657 0.767 4.130 0.331 0.107 RESID 23 (A): -5.011 -0.230 0.495 0.102 0.817 -2.023 RESID 24 (S): -1.123 -0.055 -0.151 -0.785 -0.063 -0.492 RESID 25 (S): -1.821 -0.696 1.634 0.619 -0.397 0.288 RESID 26 (I): 0.137 -0.625 -0.426 2.472 0.060 0.128 RESID 27 (E): -3.043 -0.496 0.065 1.022 -0.047 -0.521 RESID 28 (R): -4.282 -0.172 1.731 -0.022 0.484 0.292 RESID 29 (A): -2.675 -0.328 2.068 1.232 -0.258 -0.204 RESID 30 (L): -5.018 -0.039 -0.155 -0.696 -0.735 -0.155 RESID 31 (E): 0.993 -0.435 0.485 0.488 -0.146 0.293 RESID 32 (R): -3.731 -0.301 -0.241 1.243 -0.343 -0.864 RESID 33 (L): 0.075 0.005 -0.302 -0.753 -0.044 -0.024 RESID 34 (K): 1.247 -0.247 -0.926 0.969 -0.220 -0.227 RESID 35 (G): -1.376 ----- 2.222 0.653 ----- 0.041 RESID 36 (V): 0.742 -0.171 0.221 0.404 -0.955 0.258 RESID 37 (A): 1.316 -0.240 0.598 0.909 -0.648 0.131 RESID 38 (E): -3.512 -0.007 -0.386 -1.463 1.031 -0.302 RESID 39 (A): -0.775 -0.203 -0.602 0.211 0.675 0.589 RESID 40 (S): -0.610 0.054 0.881 -2.207 -0.099 -0.078 RESID 41 (V): 2.078 ----- -1.267 -1.978 1.494 0.655 RESID 42 (T): -1.483 -0.054 -0.048 -1.447 0.749 -0.430 RESID 43 (V): 0.289 -0.399 -1.326 -2.901 0.856 -0.025 RESID 44 (A): -1.460 -0.185 1.095 0.641 0.563 0.008 RESID 45 (T): 28.668 -0.084 0.211 -1.805 -1.434 -0.869 RESID 46 (G): -0.947 ----- -2.122 0.936 ----- -0.569 RESID 47 (R): -0.446 ----- 0.324 0.065 -0.173 0.026 RESID 48 (L): 7.395 -0.167 -1.162 -0.345 -1.467 0.644 RESID 49 (T): 5.447 -0.319 0.905 -0.224 -1.746 0.953 RESID 50 (V): -0.926 0.387 -0.900 -1.489 -0.498 -0.168 RESID 51 (T): -1.558 0.557 0.669 -0.361 0.634 -0.024 RESID 52 (Y): 1.646 0.177 -1.529 -0.221 0.601 0.731 RESID 53 (D): -2.619 -0.097 ----- -1.307 -1.022 -0.097 RESID 54 (P): ----- 0.304 1.593 -0.403 0.451 ----- RESID 55 (K): -0.744 -0.306 -0.229 0.915 -1.997 0.039 RESID 56 (Q): -3.272 0.103 -1.810 -1.461 3.822 -0.703 RESID 57 (V): 9.312 -0.063 -2.917 -0.336 -0.532 -0.078 RESID 58 (S): 3.697 ----- 0.511 -1.503 0.600 -0.249 RESID 59 (E): -0.697 -0.505 0.819 1.030 0.680 0.236 RESID 60 (I): -2.665 0.027 -0.650 -0.068 0.822 0.132 RESID 61 (T): 5.270 -0.249 0.542 -0.358 -0.500 -0.268 RESID 62 (I): 0.331 -0.890 0.238 3.421 0.363 -0.102 RESID 63 (Q): -3.128 -0.237 1.046 -0.275 -0.735 -0.099 RESID 64 (E): 0.889 -0.089 0.842 0.123 0.423 0.883 RESID 65 (R): -0.313 -0.049 -0.400 -0.881 -0.685 0.109 RESID 66 (I): -1.627 -0.225 0.524 -0.775 -0.296 -0.493 RESID 67 (A): 0.222 0.036 2.394 -0.214 -0.753 -0.046 RESID 68 (A): -0.193 -0.136 0.986 -0.242 -0.570 -0.214 RESID 69 (L): -0.228 -0.280 -0.015 1.104 2.062 -0.259 RESID 70 (G): -2.440 ----- 0.127 -0.838 ----- 0.111 RESID 71 (Y): 1.589 ----- -0.385 1.254 -1.700 -0.538 RESID 72 (T): -1.949 ----- 0.883 -0.811 0.128 -0.168 RESID 73 (L): 5.492 -0.275 -0.721 -0.506 -2.485 0.034 RESID 74 (A): 1.606 -0.463 1.282 3.728 -3.175 -0.649 RESID 75 (E): -4.247 -0.335 ----- 2.474 -2.779 -0.245 DATA CS_STAT_INFO N RMS: 4.719 ppm Count: 67 Average Difference: -0.171 +/- 4.751 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 51 Average Difference: 0.156 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 1.051 ppm Count: 65 Average Difference: -0.189 +/- 1.041 ppm DATA CS_STAT_INFO CA RMS: 1.456 ppm Count: 69 Average Difference: 0.024 +/- 1.466 ppm DATA CS_STAT_INFO CB RMS: 1.239 ppm Count: 64 Average Difference: -0.020 +/- 1.249 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 66 Average Difference: -0.022 +/- 0.604 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 7 (L): N 119.727 119.727 118.298 1.429 RESID 7 (L): HA 4.338 4.338 4.455 -0.117 RESID 7 (L): C 176.410 176.410 176.252 0.158 RESID 7 (L): CA 54.010 54.010 55.192 -1.182 RESID 7 (L): CB 43.226 43.226 42.312 0.914 RESID 7 (L): H 7.919 7.919 8.497 -0.578 RESID 8 (K): N 123.008 123.008 121.543 1.465 RESID 8 (K): HA 4.365 4.365 4.624 -0.259 RESID 8 (K): C 174.512 174.512 174.840 -0.328 RESID 8 (K): CA 54.741 54.741 54.461 0.280 RESID 8 (K): CB 35.723 35.723 34.965 0.758 RESID 8 (K): H 8.650 8.650 8.136 0.514 RESID 9 (T): N 120.273 120.273 116.380 3.893 RESID 9 (T): HA 5.372 5.372 4.244 1.128 RESID 9 (T): C 174.170 174.170 174.248 -0.078 RESID 9 (T): CA 61.756 61.756 63.032 -1.276 RESID 9 (T): CB 70.757 70.757 69.248 1.509 RESID 9 (T): H 8.481 8.481 8.337 0.144 RESID 10 (Q): N 126.836 126.836 124.234 2.602 RESID 10 (Q): C 173.651 173.651 173.502 0.149 RESID 10 (Q): CA 54.236 54.236 55.407 -1.171 RESID 10 (Q): CB 34.484 34.484 32.221 2.263 RESID 10 (Q): H 9.295 9.295 8.386 0.909 RESID 11 (Q): N 121.367 121.367 124.485 -3.118 RESID 11 (Q): HA 5.646 5.646 5.408 0.238 RESID 11 (Q): C 176.069 176.069 175.193 0.876 RESID 11 (Q): CA 53.760 53.760 54.588 -0.828 RESID 11 (Q): CB 31.237 31.237 31.686 -0.449 RESID 11 (Q): H 8.425 8.425 8.634 -0.209 RESID 12 (M): N 120.273 120.273 117.969 2.304 RESID 12 (M): C 173.824 173.824 174.125 -0.301 RESID 12 (M): CA 54.598 54.598 54.392 0.206 RESID 12 (M): CB 37.258 37.258 36.236 1.022 RESID 12 (M): H 9.294 9.294 8.253 1.041 RESID 13 (Q): N 122.461 122.461 118.579 3.882 RESID 13 (Q): C 174.863 174.863 174.444 0.419 RESID 13 (Q): CA 54.753 54.753 55.367 -0.614 RESID 13 (Q): CB 30.243 30.243 30.860 -0.617 RESID 13 (Q): H 8.790 8.790 8.347 0.443 RESID 14 (V): N 126.289 126.289 120.054 6.235 RESID 14 (V): C 176.586 176.586 176.280 0.306 RESID 14 (V): CA 61.255 61.255 59.745 1.510 RESID 14 (V): CB 33.467 33.467 35.136 -1.669 RESID 14 (V): H 8.930 8.930 8.745 0.185 RESID 15 (G): N 117.539 117.539 115.897 1.642 RESID 15 (G): C 173.997 173.997 174.422 -0.425 RESID 15 (G): CA 44.245 44.245 45.252 -1.007 RESID 15 (G): H 9.351 9.351 8.693 0.658 RESID 16 (G): N 107.149 107.149 108.514 -1.365 RESID 16 (G): C 176.067 176.067 175.179 0.888 RESID 16 (G): CA 45.256 45.256 45.086 0.170 RESID 16 (G): H 8.284 8.284 7.811 0.473 RESID 17 (M): N 118.633 118.633 117.252 1.381 RESID 17 (M): C 177.102 177.102 175.867 1.235 RESID 17 (M): CA 57.740 57.740 55.595 2.145 RESID 17 (M): CB 34.243 34.243 31.690 2.553 RESID 17 (M): H 8.509 8.509 7.823 0.686 RESID 18 (R): N 126.836 126.836 120.299 6.537 RESID 18 (R): C 175.032 175.032 175.686 -0.654 RESID 18 (R): CA 57.239 57.239 57.000 0.239 RESID 18 (R): CB 32.744 32.744 30.321 2.423 RESID 18 (R): H 10.782 10.782 7.958 2.824 RESID 19 (C): N 114.805 114.805 117.883 -3.078 RESID 19 (C): CA 56.217 56.217 59.904 -3.687 RESID 19 (C): CB 30.413 30.413 26.175 4.238 RESID 19 (C): H 8.425 8.425 8.583 -0.158 RESID 20 (A): CA 51.257 51.257 52.381 -1.124 RESID 20 (A): CB 19.247 19.247 19.370 -0.123 RESID 21 (A): N 118.906 118.906 121.445 -2.539 RESID 21 (A): HA 4.147 4.147 3.928 0.219 RESID 21 (A): C 180.553 180.553 178.629 1.924 RESID 21 (A): CA 54.756 54.756 53.841 0.915 RESID 21 (A): CB 18.233 18.233 16.958 1.275 RESID 22 (C): N 121.914 121.914 118.848 3.066 RESID 22 (C): HA 3.821 3.821 4.124 -0.303 RESID 22 (C): C 177.966 177.966 176.150 1.816 RESID 22 (C): CA 64.748 64.748 62.264 2.484 RESID 22 (C): CB 29.245 29.245 26.673 2.572 RESID 22 (C): H 7.640 7.640 8.654 -1.014 RESID 23 (A): N 119.180 119.180 121.946 -2.766 RESID 23 (A): HA 3.603 3.603 3.991 -0.388 RESID 23 (A): C 179.173 179.173 179.187 -0.014 RESID 23 (A): CA 55.258 55.258 55.142 0.116 RESID 23 (A): CB 18.741 18.741 17.995 0.746 RESID 23 (A): H 6.629 6.629 8.638 -2.009 RESID 24 (S): N 112.618 112.618 113.300 -0.682 RESID 24 (S): HA 4.147 4.147 4.315 -0.168 RESID 24 (S): C 176.764 176.764 176.709 0.055 RESID 24 (S): CA 61.259 61.259 61.392 -0.133 RESID 24 (S): CB 62.754 62.754 63.622 -0.868 RESID 24 (S): H 7.752 7.752 8.070 -0.318 RESID 25 (S): N 116.992 116.992 120.033 -3.041 RESID 25 (S): HA 3.521 3.521 4.204 -0.683 RESID 25 (S): C 177.448 177.448 176.385 1.063 RESID 25 (S): CA 61.870 61.870 61.672 0.198 RESID 25 (S): CB 62.751 62.751 63.169 -0.418 RESID 25 (S): H 7.989 7.989 7.754 0.235 RESID 26 (I): N 122.461 122.461 121.251 1.210 RESID 26 (I): HA 3.330 3.330 3.832 -0.502 RESID 26 (I): C 176.930 176.930 177.267 -0.337 RESID 26 (I): CA 66.255 66.255 64.373 1.882 RESID 26 (I): CB 38.237 38.237 38.208 0.029 RESID 26 (I): H 7.583 7.583 8.421 -0.838 RESID 27 (E): N 116.992 116.992 119.704 -2.712 RESID 27 (E): HA 3.466 3.466 3.958 -0.492 RESID 27 (E): C 178.916 178.916 178.909 0.007 RESID 27 (E): CA 60.753 60.753 59.347 1.406 RESID 27 (E): CB 29.707 29.707 29.575 0.132 RESID 27 (E): H 8.004 8.004 7.677 0.327 RESID 28 (R): N 114.805 114.805 119.147 -4.342 RESID 28 (R): HA 3.956 3.956 4.031 -0.075 RESID 28 (R): C 179.517 179.517 177.300 2.217 RESID 28 (R): CA 58.752 58.752 59.069 -0.317 RESID 28 (R): CB 30.746 30.746 30.318 0.428 RESID 28 (R): H 8.256 8.256 8.387 -0.131 RESID 29 (A): N 118.633 118.633 120.369 -1.736 RESID 29 (A): HA 3.957 3.957 4.321 -0.364 RESID 29 (A): C 181.073 181.073 180.017 1.056 RESID 29 (A): CA 54.749 54.749 54.136 0.613 RESID 29 (A): CB 18.729 18.729 18.751 -0.022 RESID 29 (A): H 7.555 7.555 7.462 0.093 RESID 30 (L): N 115.899 115.899 120.897 -4.998 RESID 30 (L): HA 3.984 3.984 4.063 -0.079 RESID 30 (L): C 178.658 178.658 178.351 0.307 RESID 30 (L): CA 57.221 57.221 57.278 -0.056 RESID 30 (L): CB 41.248 41.248 42.057 -0.809 RESID 30 (L): H 7.976 7.976 8.390 -0.414 RESID 31 (E): N 115.899 115.899 116.143 -0.244 RESID 31 (E): HA 3.738 3.738 4.094 -0.356 RESID 31 (E): C 177.793 177.793 177.557 0.236 RESID 31 (E): CA 58.727 58.727 58.245 0.482 RESID 31 (E): CB 29.241 29.241 29.990 -0.749 RESID 31 (E): H 8.116 8.116 7.949 0.167 RESID 32 (R): N 114.258 114.258 116.147 -1.889 RESID 32 (R): HA 4.147 4.147 4.541 -0.394 RESID 32 (R): C 176.757 176.757 176.459 0.298 RESID 32 (R): CA 56.250 56.250 55.714 0.536 RESID 32 (R): CB 30.744 30.744 31.857 -1.113 RESID 32 (R): H 6.854 6.854 7.597 -0.743 RESID 33 (L): N 123.008 123.008 123.920 -0.912 RESID 33 (L): HA 4.202 4.202 4.212 -0.010 RESID 33 (L): C 176.412 176.412 177.012 -0.600 RESID 33 (L): CA 54.249 54.249 55.137 -0.888 RESID 33 (L): CB 41.739 41.739 42.348 -0.609 RESID 33 (L): H 7.501 7.501 7.669 -0.168 RESID 34 (K): N 127.383 127.383 124.556 2.827 RESID 34 (K): HA 3.874 3.874 3.988 -0.114 RESID 34 (K): C 176.412 176.412 177.547 -1.135 RESID 34 (K): CA 58.242 58.242 58.036 0.206 RESID 34 (K): CB 31.746 31.746 32.472 -0.726 RESID 34 (K): H 8.341 8.341 8.560 -0.219 RESID 35 (G): N 111.524 111.524 110.830 0.694 RESID 35 (G): C 175.715 175.715 173.278 2.437 RESID 35 (G): CA 45.488 45.488 45.601 -0.113 RESID 35 (G): H 8.509 8.509 8.619 -0.110 RESID 36 (V): N 122.461 122.461 119.156 3.305 RESID 36 (V): HA 3.874 3.874 4.612 -0.738 RESID 36 (V): C 175.032 175.032 174.344 0.688 RESID 36 (V): CA 63.757 63.757 61.298 2.459 RESID 36 (V): CB 31.250 31.250 33.348 -2.098 RESID 36 (V): H 7.892 7.892 7.648 0.244 RESID 37 (A): N 131.758 131.758 129.915 1.843 RESID 37 (A): HA 4.365 4.365 4.552 -0.187 RESID 37 (A): C 177.619 177.619 176.914 0.705 RESID 37 (A): CA 53.246 53.246 52.701 0.545 RESID 37 (A): CB 20.722 20.722 21.295 -0.573 RESID 37 (A): H 9.042 9.042 9.075 -0.033 RESID 38 (E): N 114.258 114.258 116.921 -2.663 RESID 38 (E): HA 4.501 4.501 4.593 -0.092 RESID 38 (E): C 173.651 173.651 173.785 -0.134 RESID 38 (E): CA 55.577 55.577 55.571 0.006 RESID 38 (E): CB 33.666 33.666 32.651 1.015 RESID 38 (E): H 7.555 7.555 7.708 -0.153 RESID 39 (A): N 125.742 125.742 124.224 1.518 RESID 39 (A): HA 5.101 5.101 4.854 0.247 RESID 39 (A): C 175.033 175.033 175.481 -0.448 RESID 39 (A): CA 51.280 51.280 51.780 -0.500 RESID 39 (A): CB 23.237 23.237 22.153 1.084 RESID 39 (A): H 9.014 9.014 8.653 0.361 RESID 40 (S): N 113.711 113.711 115.405 -1.694 RESID 40 (S): HA 4.855 4.855 4.900 -0.045 RESID 40 (S): C 173.824 173.824 172.692 1.132 RESID 40 (S): CA 56.254 56.254 57.861 -1.607 RESID 40 (S): CB 65.255 65.255 65.044 0.211 RESID 40 (S): H 8.481 8.481 8.985 -0.504 RESID 41 (V): N 129.570 129.570 126.087 3.483 RESID 41 (V): C 175.204 175.204 176.154 -0.950 RESID 41 (V): CA 60.265 60.265 61.312 -1.047 RESID 41 (V): CB 33.743 33.743 31.796 1.948 RESID 41 (V): H 10.164 10.164 9.484 0.680 RESID 42 (T): N 123.008 123.008 125.542 -2.534 RESID 42 (T): HA 4.392 4.392 4.359 0.033 RESID 42 (T): C 175.030 175.030 175.262 -0.232 RESID 42 (T): CA 60.760 60.760 62.603 -1.843 RESID 42 (T): CB 69.255 69.255 68.771 0.484 RESID 42 (T): H 8.453 8.453 8.928 -0.475 RESID 43 (V): N 128.476 128.476 129.361 -0.885 RESID 43 (V): HA 3.302 3.302 3.718 -0.416 RESID 43 (V): C 176.067 176.067 177.533 -1.466 RESID 43 (V): CA 63.268 63.268 65.990 -2.722 RESID 43 (V): CB 32.227 32.227 31.759 0.468 RESID 43 (V): H 8.789 8.789 8.542 0.247 RESID 44 (A): N 119.180 119.180 121.693 -2.513 RESID 44 (A): HA 3.984 3.984 4.116 -0.132 RESID 44 (A): C 179.167 179.167 178.499 0.668 RESID 44 (A): CA 55.225 55.225 55.194 0.031 RESID 44 (A): CB 18.995 18.995 17.813 1.182 RESID 44 (A): H 8.509 8.509 8.264 0.245 RESID 45 (T): N 135.586 135.586 107.235 28.351 RESID 45 (T): HA 4.338 4.338 4.297 0.041 RESID 45 (T): C 176.237 176.237 175.264 0.973 RESID 45 (T): CA 60.254 60.254 62.102 -1.848 RESID 45 (T): CB 70.261 70.261 69.403 0.858 RESID 45 (T): H 6.713 6.713 7.810 -1.097 RESID 46 (G): N 110.977 110.977 112.189 -1.212 RESID 46 (G): C 172.096 172.096 172.884 -0.788 RESID 46 (G): CA 46.225 46.225 45.514 0.711 RESID 46 (G): H 7.835 7.835 7.864 -0.029 RESID 47 (R): N 118.086 118.086 116.321 1.765 RESID 47 (R): C 175.032 175.032 173.275 1.757 RESID 47 (R): CA 56.250 56.250 54.470 1.780 RESID 47 (R): CB 31.739 31.739 33.113 -1.374 RESID 47 (R): H 7.303 7.303 7.974 -0.671 RESID 48 (L): N 129.023 129.023 119.896 9.127 RESID 48 (L): HA 5.019 5.019 4.927 0.092 RESID 48 (L): C 175.033 175.033 175.464 -0.431 RESID 48 (L): CA 53.250 53.250 53.691 -0.441 RESID 48 (L): CB 45.081 45.081 46.681 -1.600 RESID 48 (L): H 8.986 8.986 8.362 0.624 RESID 49 (T): N 123.008 123.008 119.216 3.792 RESID 49 (T): HA 4.964 4.964 5.288 -0.324 RESID 49 (T): C 173.475 173.475 172.577 0.898 RESID 49 (T): CA 61.752 61.752 62.025 -0.273 RESID 49 (T): CB 69.756 69.756 71.006 -1.250 RESID 49 (T): H 9.154 9.154 8.360 0.794 RESID 50 (V): N 125.195 125.195 126.602 -1.407 RESID 50 (V): HA 5.182 5.182 4.797 0.385 RESID 50 (V): C 172.614 172.614 173.189 -0.575 RESID 50 (V): CA 58.762 58.762 60.242 -1.480 RESID 50 (V): CB 35.452 35.452 36.324 -0.872 RESID 50 (V): H 9.071 9.071 9.376 -0.305 RESID 51 (T): N 124.648 124.648 125.538 -0.890 RESID 51 (T): HA 5.782 5.782 5.080 0.702 RESID 51 (T): C 174.684 174.684 173.641 1.043 RESID 51 (T): CA 61.248 61.248 61.212 0.036 RESID 51 (T): CB 70.265 70.265 68.660 1.605 RESID 51 (T): H 8.930 8.930 8.984 -0.054 RESID 52 (Y): N 124.648 124.648 124.718 -0.070 RESID 52 (Y): HA 5.291 5.291 5.348 -0.057 RESID 52 (Y): C 171.408 171.408 173.341 -1.933 RESID 52 (Y): CA 55.245 55.245 54.666 0.579 RESID 52 (Y): CB 41.754 41.754 41.352 0.402 RESID 52 (Y): H 9.603 9.603 7.997 1.606 RESID 53 (D): N 119.180 119.180 121.221 -2.041 RESID 53 (D): HA 4.965 4.965 5.306 -0.341 RESID 53 (D): CA 50.009 50.009 50.439 -0.430 RESID 53 (D): CB 41.558 41.558 42.607 -1.049 RESID 53 (D): H 8.481 8.481 8.542 -0.061 RESID 54 (P): HA 5.373 5.373 4.782 0.591 RESID 54 (P): C 178.311 178.311 176.647 1.664 RESID 54 (P): CA 63.263 63.263 64.438 -1.175 RESID 54 (P): CB 32.243 32.243 31.871 0.372 RESID 55 (K): N 116.992 116.992 116.470 0.522 RESID 55 (K): HA 4.120 4.120 4.412 -0.292 RESID 55 (K): C 177.802 177.802 177.709 0.093 RESID 55 (K): CA 57.726 57.726 57.023 0.703 RESID 55 (K): CB 31.865 31.865 32.736 -0.871 RESID 55 (K): H 8.284 8.284 7.933 0.351 RESID 56 (Q): N 115.352 115.352 118.539 -3.187 RESID 56 (Q): HA 4.311 4.311 4.223 0.088 RESID 56 (Q): C 175.031 175.031 176.658 -1.627 RESID 56 (Q): CA 56.756 56.756 57.718 -0.962 RESID 56 (Q): CB 33.752 33.752 29.838 3.914 RESID 56 (Q): H 7.864 7.864 8.228 -0.364 RESID 57 (V): N 120.273 120.273 111.253 9.020 RESID 57 (V): HA 4.393 4.393 4.468 -0.075 RESID 57 (V): C 170.718 170.718 173.673 -2.955 RESID 57 (V): CA 59.772 59.772 59.995 -0.223 RESID 57 (V): CB 34.228 34.228 34.810 -0.582 RESID 57 (V): H 8.172 8.172 8.219 -0.047 RESID 58 (S): N 116.992 116.992 113.683 3.309 RESID 58 (S): C 175.377 175.377 175.249 0.128 RESID 58 (S): CA 55.251 55.251 56.582 -1.331 RESID 58 (S): CB 66.750 66.750 66.248 0.502 RESID 58 (S): H 7.611 7.611 8.028 -0.417 RESID 59 (E): N 120.820 120.820 121.305 -0.485 RESID 59 (E): HA 3.358 3.358 3.910 -0.552 RESID 59 (E): C 178.308 178.308 178.021 0.287 RESID 59 (E): CA 59.743 59.743 58.568 1.175 RESID 59 (E): CB 29.240 29.240 28.803 0.437 RESID 59 (E): H 8.930 8.930 8.824 0.106 RESID 60 (I): N 118.086 118.086 121.507 -3.421 RESID 60 (I): HA 3.738 3.738 3.575 0.163 RESID 60 (I): C 177.448 177.448 177.940 -0.492 RESID 60 (I): CA 63.749 63.749 65.406 -1.657 RESID 60 (I): CB 37.515 37.515 37.753 -0.238 RESID 60 (I): H 7.583 7.583 7.783 -0.200 RESID 61 (T): N 119.727 119.727 114.376 5.351 RESID 61 (T): HA 3.766 3.766 3.936 -0.170 RESID 61 (T): C 177.104 177.104 175.530 1.574 RESID 61 (T): CA 66.264 66.264 66.641 -0.377 RESID 61 (T): CB 68.245 68.245 68.624 -0.378 RESID 61 (T): H 7.471 7.471 7.737 -0.266 RESID 62 (I): N 121.367 121.367 119.196 2.171 RESID 62 (I): HA 3.031 3.031 4.058 -1.027 RESID 62 (I): C 176.756 176.756 176.544 0.212 RESID 62 (I): CA 65.760 65.760 61.608 4.152 RESID 62 (I): CB 38.251 38.251 38.291 -0.041 RESID 62 (I): H 7.259 7.259 7.158 0.101 RESID 63 (Q): N 117.539 117.539 121.752 -4.213 RESID 63 (Q): HA 3.602 3.602 3.921 -0.319 RESID 63 (Q): C 179.172 179.172 178.100 1.072 RESID 63 (Q): CA 59.755 59.755 59.768 -0.013 RESID 63 (Q): CB 27.734 27.734 28.625 -0.891 RESID 63 (Q): H 7.976 7.976 8.578 -0.602 RESID 64 (E): N 119.180 119.180 117.328 1.852 RESID 64 (E): HA 3.874 3.874 4.154 -0.280 RESID 64 (E): C 179.866 179.866 177.412 2.454 RESID 64 (E): CA 59.259 59.259 57.865 1.394 RESID 64 (E): CB 29.700 29.700 28.939 0.762 RESID 64 (E): H 8.622 8.622 8.215 0.407 RESID 65 (R): N 119.727 119.727 118.964 0.763 RESID 65 (R): HA 4.093 4.093 4.488 -0.395 RESID 65 (R): C 178.310 178.310 177.693 0.617 RESID 65 (R): CA 57.256 57.256 56.771 0.485 RESID 65 (R): CB 28.748 28.748 31.233 -2.485 RESID 65 (R): H 7.891 7.891 7.514 0.377 RESID 66 (I): N 118.086 118.086 121.751 -3.665 RESID 66 (I): HA 3.547 3.547 3.817 -0.270 RESID 66 (I): C 178.311 178.311 177.617 0.694 RESID 66 (I): CA 64.745 64.745 65.820 -1.075 RESID 66 (I): CB 37.681 37.681 38.111 -0.430 RESID 66 (I): H 7.443 7.443 8.655 -1.212 RESID 67 (A): N 121.914 121.914 121.686 0.228 RESID 67 (A): HA 4.529 4.529 4.450 0.079 RESID 67 (A): C 182.626 182.626 178.962 3.664 RESID 67 (A): CA 54.250 54.250 54.298 -0.049 RESID 67 (A): CB 17.735 17.735 18.496 -0.761 RESID 67 (A): H 8.116 8.116 8.275 -0.159 RESID 68 (A): N 121.367 121.367 120.889 0.478 RESID 68 (A): HA 4.012 4.012 4.177 -0.165 RESID 68 (A): C 179.690 179.690 179.025 0.665 RESID 68 (A): CA 54.259 54.259 54.203 0.056 RESID 68 (A): CB 18.221 18.221 18.613 -0.392 RESID 68 (A): H 7.948 7.948 7.557 0.391 RESID 69 (L): N 116.445 116.445 117.462 -1.017 RESID 69 (L): HA 4.147 4.147 4.206 -0.059 RESID 69 (L): C 176.931 176.931 177.224 -0.293 RESID 69 (L): CA 55.245 55.245 54.738 0.507 RESID 69 (L): CB 43.241 43.241 41.373 1.868 RESID 69 (L): H 7.247 7.247 7.878 -0.631 RESID 70 (G): N 103.867 103.867 103.543 0.324 RESID 70 (G): C 173.651 173.651 174.261 -0.610 RESID 70 (G): CA 44.472 44.472 44.511 -0.039 RESID 70 (G): H 7.668 7.668 7.321 0.347 RESID 71 (Y): N 119.180 119.180 120.206 -1.026 RESID 71 (Y): C 174.513 174.513 175.488 -0.975 RESID 71 (Y): CA 57.020 57.020 56.711 0.309 RESID 71 (Y): CB 39.502 39.502 39.240 0.262 RESID 71 (Y): H 6.798 6.798 7.712 -0.914 RESID 72 (T): N 109.883 109.883 111.262 -1.379 RESID 72 (T): C 173.998 173.998 173.143 0.855 RESID 72 (T): CA 60.249 60.249 60.201 0.048 RESID 72 (T): CB 71.254 71.254 70.955 0.299 RESID 72 (T): H 8.144 8.144 8.231 -0.087 RESID 73 (L): N 122.461 122.461 116.873 5.588 RESID 73 (L): HA 5.046 5.046 5.258 -0.212 RESID 73 (L): C 174.168 174.168 175.251 -1.083 RESID 73 (L): CA 53.252 53.252 53.510 -0.258 RESID 73 (L): CB 43.743 43.743 46.746 -3.003 RESID 73 (L): H 8.397 8.397 8.417 -0.020 RESID 74 (A): N 125.195 125.195 121.519 3.676 RESID 74 (A): HA 4.338 4.338 4.724 -0.386 RESID 74 (A): C 176.931 176.931 175.546 1.385 RESID 74 (A): CA 55.254 55.254 52.303 2.951 RESID 74 (A): CB 18.225 18.225 21.448 -3.223 RESID 74 (A): H 8.200 8.200 8.686 -0.486 RESID 75 (E): N 120.820 120.820 124.812 -3.992 RESID 75 (E): HA 4.474 4.474 4.889 -0.415 RESID 75 (E): CA 54.458 54.458 52.033 2.425 RESID 75 (E): CB 29.591 29.591 30.957 -1.366 RESID 75 (E): H 8.397 8.397 8.946 -0.549 N HA C CA CB H RESID 8 (K): 1.465 -0.259 -0.328 0.280 0.758 0.514 RESID 9 (T): 3.893 1.128 -0.078 -1.276 1.509 0.144 RESID 10 (Q): 2.602 ----- 0.149 -1.171 2.263 0.909 RESID 11 (Q): -3.118 0.238 0.876 -0.828 -0.449 -0.209 RESID 12 (M): 2.304 ----- -0.301 0.206 1.022 1.041 RESID 13 (Q): 3.882 ----- 0.419 -0.614 -0.617 0.443 RESID 14 (V): 6.235 ----- 0.306 1.510 -1.669 0.185 RESID 15 (G): 1.642 ----- -0.425 -1.007 ----- 0.658 RESID 16 (G): -1.365 ----- 0.888 0.170 ----- 0.473 RESID 17 (M): 1.381 ----- 1.235 2.145 2.553 0.686 RESID 18 (R): 6.537 ----- -0.654 0.239 2.423 2.824 RESID 19 (C): -3.078 ----- ----- -3.687 4.238 -0.158 RESID 20 (A): ----- ----- ----- -1.124 -0.123 ----- RESID 21 (A): -2.539 0.219 1.924 0.915 1.275 ----- RESID 22 (C): 3.066 -0.303 1.816 2.484 2.572 -1.014 RESID 23 (A): -2.766 -0.388 -0.014 0.116 0.746 -2.009 RESID 24 (S): -0.682 -0.168 0.055 -0.133 -0.868 -0.318 RESID 25 (S): -3.041 -0.683 1.063 0.198 -0.418 0.235 RESID 26 (I): 1.210 -0.502 -0.337 1.882 0.029 -0.838 RESID 27 (E): -2.712 -0.492 0.007 1.406 0.132 0.327 RESID 28 (R): -4.342 -0.075 2.217 -0.317 0.428 -0.131 RESID 29 (A): -1.736 -0.364 1.056 0.613 -0.022 0.093 RESID 30 (L): -4.998 -0.079 0.307 -0.056 -0.809 -0.414 RESID 31 (E): -0.244 -0.356 0.236 0.482 -0.749 0.167 RESID 32 (R): -1.889 -0.394 0.298 0.536 -1.113 -0.743 RESID 33 (L): -0.912 -0.010 -0.600 -0.888 -0.609 -0.168 RESID 34 (K): 2.827 -0.114 -1.135 0.206 -0.726 -0.219 RESID 35 (G): 0.694 ----- 2.437 -0.113 ----- -0.110 RESID 36 (V): 3.305 -0.738 0.688 2.459 -2.098 0.244 RESID 37 (A): 1.843 -0.187 0.705 0.545 -0.573 -0.033 RESID 38 (E): -2.663 -0.092 -0.134 0.006 1.015 -0.153 RESID 39 (A): 1.518 0.247 -0.448 -0.500 1.084 0.361 RESID 40 (S): -1.694 -0.045 1.132 -1.607 0.211 -0.504 RESID 41 (V): 3.483 ----- -0.950 -1.047 1.948 0.680 RESID 42 (T): -2.534 0.033 -0.232 -1.843 0.484 -0.475 RESID 43 (V): -0.885 -0.416 -1.466 -2.722 0.468 0.247 RESID 44 (A): -2.513 -0.132 0.668 0.031 1.182 0.245 RESID 45 (T): 28.351 0.041 0.973 -1.848 0.858 -1.097 RESID 46 (G): -1.212 ----- -0.788 0.711 ----- -0.029 RESID 47 (R): 1.765 ----- 1.757 1.780 -1.374 -0.671 RESID 48 (L): 9.127 0.092 -0.431 -0.441 -1.600 0.624 RESID 49 (T): 3.792 -0.324 0.898 -0.273 -1.250 0.794 RESID 50 (V): -1.407 0.385 -0.575 -1.480 -0.872 -0.305 RESID 51 (T): -0.890 0.702 1.043 0.036 1.605 -0.054 RESID 52 (Y): -0.070 -0.057 -1.933 0.579 0.402 1.606 RESID 53 (D): -2.041 -0.341 ----- -0.430 -1.049 -0.061 RESID 54 (P): ----- 0.591 1.664 -1.175 0.372 ----- RESID 55 (K): 0.522 -0.292 0.093 0.703 -0.871 0.351 RESID 56 (Q): -3.187 0.088 -1.627 -0.962 3.914 -0.364 RESID 57 (V): 9.020 -0.075 -2.955 -0.223 -0.582 -0.047 RESID 58 (S): 3.309 ----- 0.128 -1.331 0.502 -0.417 RESID 59 (E): -0.485 -0.552 0.287 1.175 0.437 0.106 RESID 60 (I): -3.421 0.163 -0.492 -1.657 -0.238 -0.200 RESID 61 (T): 5.351 -0.170 1.574 -0.377 -0.378 -0.266 RESID 62 (I): 2.171 -1.027 0.212 4.152 -0.041 0.101 RESID 63 (Q): -4.213 -0.319 1.072 -0.013 -0.891 -0.602 RESID 64 (E): 1.852 -0.280 2.454 1.394 0.762 0.407 RESID 65 (R): 0.763 -0.395 0.617 0.485 -2.485 0.377 RESID 66 (I): -3.665 -0.270 0.694 -1.075 -0.430 -1.212 RESID 67 (A): 0.228 0.079 3.664 -0.049 -0.761 -0.159 RESID 68 (A): 0.478 -0.165 0.665 0.056 -0.392 0.391 RESID 69 (L): -1.017 -0.059 -0.293 0.507 1.868 -0.631 RESID 70 (G): 0.324 ----- -0.610 -0.039 ----- 0.347 RESID 71 (Y): -1.026 ----- -0.975 0.309 0.262 -0.914 RESID 72 (T): -1.379 ----- 0.855 0.048 0.299 -0.087 RESID 73 (L): 5.588 -0.212 -1.083 -0.258 -3.003 -0.020 RESID 74 (A): 3.676 -0.386 1.385 2.951 -3.223 -0.486 RESID 75 (E): -3.992 -0.415 ----- 2.425 -1.366 -0.549 DATA CS_STAT_INFO N RMS: 4.683 ppm Count: 67 Average Difference: -0.805 +/- 4.648 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 51 Average Difference: 0.142 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 1.159 ppm Count: 65 Average Difference: -0.305 +/- 1.127 ppm DATA CS_STAT_INFO CA RMS: 1.310 ppm Count: 69 Average Difference: -0.029 +/- 1.320 ppm DATA CS_STAT_INFO CB RMS: 1.433 ppm Count: 64 Average Difference: -0.108 +/- 1.440 ppm DATA CS_STAT_INFO HN RMS: 0.677 ppm Count: 66 Average Difference: 0.010 +/- 0.682 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 7 (L): N 119.727 119.727 117.826 1.901 RESID 7 (L): HA 4.338 4.338 4.820 -0.482 RESID 7 (L): C 176.410 176.410 176.274 0.136 RESID 7 (L): CA 54.010 54.010 54.942 -0.932 RESID 7 (L): CB 43.226 43.226 42.653 0.573 RESID 7 (L): H 7.919 7.919 8.389 -0.470 RESID 8 (K): N 123.008 123.008 119.611 3.397 RESID 8 (K): HA 4.365 4.365 4.574 -0.209 RESID 8 (K): C 174.512 174.512 174.641 -0.129 RESID 8 (K): CA 54.741 54.741 54.671 0.070 RESID 8 (K): CB 35.723 35.723 34.626 1.097 RESID 8 (K): H 8.650 8.650 8.507 0.143 RESID 9 (T): N 120.273 120.273 116.339 3.934 RESID 9 (T): HA 5.372 5.372 4.365 1.007 RESID 9 (T): C 174.170 174.170 174.249 -0.079 RESID 9 (T): CA 61.756 61.756 63.014 -1.258 RESID 9 (T): CB 70.757 70.757 69.368 1.389 RESID 9 (T): H 8.481 8.481 8.311 0.170 RESID 10 (Q): N 126.836 126.836 125.602 1.234 RESID 10 (Q): C 173.651 173.651 173.162 0.489 RESID 10 (Q): CA 54.236 54.236 55.235 -0.999 RESID 10 (Q): CB 34.484 34.484 32.263 2.221 RESID 10 (Q): H 9.295 9.295 8.127 1.168 RESID 11 (Q): N 121.367 121.367 125.953 -4.586 RESID 11 (Q): HA 5.646 5.646 5.314 0.332 RESID 11 (Q): C 176.069 176.069 175.207 0.862 RESID 11 (Q): CA 53.760 53.760 54.666 -0.906 RESID 11 (Q): CB 31.237 31.237 31.311 -0.074 RESID 11 (Q): H 8.425 8.425 8.454 -0.029 RESID 12 (M): N 120.273 120.273 121.777 -1.504 RESID 12 (M): C 173.824 173.824 174.346 -0.522 RESID 12 (M): CA 54.598 54.598 54.374 0.224 RESID 12 (M): CB 37.258 37.258 36.656 0.602 RESID 12 (M): H 9.294 9.294 9.133 0.161 RESID 13 (Q): N 122.461 122.461 118.057 4.404 RESID 13 (Q): C 174.863 174.863 174.971 -0.108 RESID 13 (Q): CA 54.753 54.753 54.561 0.192 RESID 13 (Q): CB 30.243 30.243 31.823 -1.579 RESID 13 (Q): H 8.790 8.790 8.279 0.511 RESID 14 (V): N 126.289 126.289 118.791 7.498 RESID 14 (V): C 176.586 176.586 173.608 2.978 RESID 14 (V): CA 61.255 61.255 61.194 0.061 RESID 14 (V): CB 33.467 33.467 35.153 -1.686 RESID 14 (V): H 8.930 8.930 7.939 0.991 RESID 15 (G): N 117.539 117.539 113.546 3.993 RESID 15 (G): C 173.997 173.997 174.183 -0.186 RESID 15 (G): CA 44.245 44.245 44.606 -0.361 RESID 15 (G): H 9.351 9.351 8.945 0.406 RESID 16 (G): N 107.149 107.149 111.731 -4.582 RESID 16 (G): C 176.067 176.067 174.497 1.570 RESID 16 (G): CA 45.256 45.256 45.445 -0.189 RESID 16 (G): H 8.284 8.284 8.513 -0.229 RESID 17 (M): N 118.633 118.633 124.232 -5.599 RESID 17 (M): C 177.102 177.102 174.765 2.337 RESID 17 (M): CA 57.740 57.740 55.854 1.886 RESID 17 (M): CB 34.243 34.243 31.832 2.411 RESID 17 (M): H 8.509 8.509 7.347 1.162 RESID 18 (R): N 126.836 126.836 122.171 4.665 RESID 18 (R): C 175.032 175.032 175.437 -0.405 RESID 18 (R): CA 57.239 57.239 56.254 0.985 RESID 18 (R): CB 32.744 32.744 31.493 1.251 RESID 18 (R): H 10.782 10.782 8.232 2.550 RESID 19 (C): N 114.805 114.805 119.064 -4.259 RESID 19 (C): CA 56.217 56.217 58.706 -2.490 RESID 19 (C): CB 30.413 30.413 28.650 1.763 RESID 19 (C): H 8.425 8.425 8.246 0.179 RESID 20 (A): CA 51.257 51.257 53.234 -1.977 RESID 20 (A): CB 19.247 19.247 18.960 0.287 RESID 21 (A): N 118.906 118.906 124.333 -5.427 RESID 21 (A): HA 4.147 4.147 4.018 0.129 RESID 21 (A): C 180.553 180.553 177.878 2.675 RESID 21 (A): CA 54.756 54.756 53.412 1.344 RESID 21 (A): CB 18.233 18.233 17.180 1.053 RESID 22 (C): N 121.914 121.914 117.722 4.192 RESID 22 (C): HA 3.821 3.821 4.428 -0.607 RESID 22 (C): C 177.966 177.966 176.713 1.253 RESID 22 (C): CA 64.748 64.748 60.334 4.414 RESID 22 (C): CB 29.245 29.245 27.755 1.490 RESID 22 (C): H 7.640 7.640 7.830 -0.190 RESID 23 (A): N 119.180 119.180 123.289 -4.109 RESID 23 (A): HA 3.603 3.603 4.096 -0.493 RESID 23 (A): C 179.173 179.173 178.484 0.689 RESID 23 (A): CA 55.258 55.258 54.482 0.776 RESID 23 (A): CB 18.741 18.741 18.136 0.605 RESID 23 (A): H 6.629 6.629 8.573 -1.944 RESID 24 (S): N 112.618 112.618 114.625 -2.007 RESID 24 (S): HA 4.147 4.147 4.103 0.044 RESID 24 (S): C 176.764 176.764 176.526 0.238 RESID 24 (S): CA 61.259 61.259 62.009 -0.750 RESID 24 (S): CB 62.754 62.754 62.942 -0.188 RESID 24 (S): H 7.752 7.752 8.187 -0.435 RESID 25 (S): N 116.992 116.992 117.811 -0.819 RESID 25 (S): HA 3.521 3.521 4.320 -0.799 RESID 25 (S): C 177.448 177.448 175.835 1.613 RESID 25 (S): CA 61.870 61.870 60.894 0.976 RESID 25 (S): CB 62.751 62.751 63.015 -0.264 RESID 25 (S): H 7.989 7.989 7.739 0.250 RESID 26 (I): N 122.461 122.461 123.267 -0.806 RESID 26 (I): HA 3.330 3.330 3.964 -0.634 RESID 26 (I): C 176.930 176.930 177.118 -0.188 RESID 26 (I): CA 66.255 66.255 64.512 1.743 RESID 26 (I): CB 38.237 38.237 38.468 -0.230 RESID 26 (I): H 7.583 7.583 8.007 -0.424 RESID 27 (E): N 116.992 116.992 120.121 -3.129 RESID 27 (E): HA 3.466 3.466 4.025 -0.559 RESID 27 (E): C 178.916 178.916 179.243 -0.327 RESID 27 (E): CA 60.753 60.753 59.323 1.430 RESID 27 (E): CB 29.707 29.707 29.511 0.196 RESID 27 (E): H 8.004 8.004 8.414 -0.410 RESID 28 (R): N 114.805 114.805 117.564 -2.759 RESID 28 (R): HA 3.956 3.956 4.174 -0.218 RESID 28 (R): C 179.517 179.517 176.849 2.668 RESID 28 (R): CA 58.752 58.752 57.327 1.425 RESID 28 (R): CB 30.746 30.746 30.349 0.397 RESID 28 (R): H 8.256 8.256 8.184 0.072 RESID 29 (A): N 118.633 118.633 120.923 -2.290 RESID 29 (A): HA 3.957 3.957 4.471 -0.514 RESID 29 (A): C 181.073 181.073 178.994 2.079 RESID 29 (A): CA 54.749 54.749 53.317 1.432 RESID 29 (A): CB 18.729 18.729 19.886 -1.157 RESID 29 (A): H 7.555 7.555 7.743 -0.188 RESID 30 (L): N 115.899 115.899 119.833 -3.934 RESID 30 (L): HA 3.984 3.984 3.992 -0.008 RESID 30 (L): C 178.658 178.658 177.280 1.378 RESID 30 (L): CA 57.221 57.221 57.752 -0.531 RESID 30 (L): CB 41.248 41.248 42.295 -1.047 RESID 30 (L): H 7.976 7.976 8.392 -0.416 RESID 31 (E): N 115.899 115.899 113.575 2.324 RESID 31 (E): HA 3.738 3.738 4.175 -0.437 RESID 31 (E): C 177.793 177.793 177.806 -0.013 RESID 31 (E): CA 58.727 58.727 57.611 1.116 RESID 31 (E): CB 29.241 29.241 29.632 -0.391 RESID 31 (E): H 8.116 8.116 8.185 -0.069 RESID 32 (R): N 114.258 114.258 118.473 -4.215 RESID 32 (R): HA 4.147 4.147 4.370 -0.223 RESID 32 (R): C 176.757 176.757 176.902 -0.145 RESID 32 (R): CA 56.250 56.250 56.253 -0.003 RESID 32 (R): CB 30.744 30.744 31.244 -0.500 RESID 32 (R): H 6.854 6.854 7.946 -1.092 RESID 33 (L): N 123.008 123.008 120.912 2.096 RESID 33 (L): HA 4.202 4.202 4.211 -0.009 RESID 33 (L): C 176.412 176.412 176.834 -0.422 RESID 33 (L): CA 54.249 54.249 55.256 -1.007 RESID 33 (L): CB 41.739 41.739 42.093 -0.354 RESID 33 (L): H 7.501 7.501 7.680 -0.179 RESID 34 (K): N 127.383 127.383 121.000 6.383 RESID 34 (K): HA 3.874 3.874 4.459 -0.585 RESID 34 (K): C 176.412 176.412 177.448 -1.036 RESID 34 (K): CA 58.242 58.242 56.191 2.051 RESID 34 (K): CB 31.746 31.746 33.139 -1.393 RESID 34 (K): H 8.341 8.341 8.487 -0.146 RESID 35 (G): N 111.524 111.524 109.377 2.147 RESID 35 (G): C 175.715 175.715 173.184 2.531 RESID 35 (G): CA 45.488 45.488 45.632 -0.144 RESID 35 (G): H 8.509 8.509 8.861 -0.352 RESID 36 (V): N 122.461 122.461 118.345 4.116 RESID 36 (V): HA 3.874 3.874 4.762 -0.888 RESID 36 (V): C 175.032 175.032 174.194 0.838 RESID 36 (V): CA 63.757 63.757 60.254 3.503 RESID 36 (V): CB 31.250 31.250 33.290 -2.040 RESID 36 (V): H 7.892 7.892 7.513 0.379 RESID 37 (A): N 131.758 131.758 130.407 1.351 RESID 37 (A): HA 4.365 4.365 4.755 -0.390 RESID 37 (A): C 177.619 177.619 176.492 1.127 RESID 37 (A): CA 53.246 53.246 52.443 0.803 RESID 37 (A): CB 20.722 20.722 21.123 -0.401 RESID 37 (A): H 9.042 9.042 9.051 -0.009 RESID 38 (E): N 114.258 114.258 115.330 -1.072 RESID 38 (E): HA 4.501 4.501 4.536 -0.035 RESID 38 (E): C 173.651 173.651 173.881 -0.230 RESID 38 (E): CA 55.577 55.577 55.988 -0.411 RESID 38 (E): CB 33.666 33.666 31.491 2.175 RESID 38 (E): H 7.555 7.555 7.828 -0.273 RESID 39 (A): N 125.742 125.742 123.988 1.754 RESID 39 (A): HA 5.101 5.101 5.104 -0.003 RESID 39 (A): C 175.033 175.033 175.895 -0.862 RESID 39 (A): CA 51.280 51.280 51.552 -0.272 RESID 39 (A): CB 23.237 23.237 22.157 1.080 RESID 39 (A): H 9.014 9.014 8.494 0.520 RESID 40 (S): N 113.711 113.711 113.512 0.199 RESID 40 (S): HA 4.855 4.855 4.691 0.164 RESID 40 (S): C 173.824 173.824 172.996 0.828 RESID 40 (S): CA 56.254 56.254 58.743 -2.489 RESID 40 (S): CB 65.255 65.255 65.739 -0.484 RESID 40 (S): H 8.481 8.481 8.720 -0.239 RESID 41 (V): N 129.570 129.570 125.076 4.494 RESID 41 (V): C 175.204 175.204 176.062 -0.858 RESID 41 (V): CA 60.265 60.265 62.139 -1.874 RESID 41 (V): CB 33.743 33.743 32.892 0.851 RESID 41 (V): H 10.164 10.164 8.760 1.404 RESID 42 (T): N 123.008 123.008 124.379 -1.371 RESID 42 (T): HA 4.392 4.392 4.618 -0.226 RESID 42 (T): C 175.030 175.030 174.620 0.410 RESID 42 (T): CA 60.760 60.760 61.163 -0.403 RESID 42 (T): CB 69.255 69.255 69.007 0.248 RESID 42 (T): H 8.453 8.453 8.884 -0.431 RESID 43 (V): N 128.476 128.476 126.990 1.486 RESID 43 (V): HA 3.302 3.302 3.619 -0.317 RESID 43 (V): C 176.067 176.067 177.431 -1.364 RESID 43 (V): CA 63.268 63.268 65.579 -2.311 RESID 43 (V): CB 32.227 32.227 31.850 0.377 RESID 43 (V): H 8.789 8.789 8.636 0.153 RESID 44 (A): N 119.180 119.180 118.499 0.681 RESID 44 (A): HA 3.984 3.984 4.106 -0.122 RESID 44 (A): C 179.167 179.167 178.021 1.146 RESID 44 (A): CA 55.225 55.225 54.244 0.981 RESID 44 (A): CB 18.995 18.995 18.706 0.290 RESID 44 (A): H 8.509 8.509 8.541 -0.032 RESID 45 (T): N 135.586 135.586 106.367 29.219 RESID 45 (T): HA 4.338 4.338 4.388 -0.050 RESID 45 (T): C 176.237 176.237 175.665 0.572 RESID 45 (T): CA 60.254 60.254 61.893 -1.639 RESID 45 (T): CB 70.261 70.261 72.060 -1.799 RESID 45 (T): H 6.713 6.713 7.403 -0.690 RESID 46 (G): N 110.977 110.977 112.114 -1.137 RESID 46 (G): C 172.096 172.096 172.846 -0.750 RESID 46 (G): CA 46.225 46.225 45.348 0.877 RESID 46 (G): H 7.835 7.835 8.158 -0.323 RESID 47 (R): N 118.086 118.086 118.924 -0.838 RESID 47 (R): C 175.032 175.032 173.828 1.204 RESID 47 (R): CA 56.250 56.250 54.555 1.695 RESID 47 (R): CB 31.739 31.739 35.255 -3.516 RESID 47 (R): H 7.303 7.303 8.249 -0.946 RESID 48 (L): N 129.023 129.023 120.737 8.286 RESID 48 (L): HA 5.019 5.019 4.912 0.107 RESID 48 (L): C 175.033 175.033 174.413 0.620 RESID 48 (L): CA 53.250 53.250 53.915 -0.665 RESID 48 (L): CB 45.081 45.081 47.161 -2.080 RESID 48 (L): H 8.986 8.986 8.888 0.098 RESID 49 (T): N 123.008 123.008 120.461 2.547 RESID 49 (T): HA 4.964 4.964 5.372 -0.408 RESID 49 (T): C 173.475 173.475 172.710 0.765 RESID 49 (T): CA 61.752 61.752 61.723 0.029 RESID 49 (T): CB 69.756 69.756 70.772 -1.016 RESID 49 (T): H 9.154 9.154 8.646 0.508 RESID 50 (V): N 125.195 125.195 125.709 -0.514 RESID 50 (V): HA 5.182 5.182 4.754 0.428 RESID 50 (V): C 172.614 172.614 173.396 -0.782 RESID 50 (V): CA 58.762 58.762 60.441 -1.679 RESID 50 (V): CB 35.452 35.452 35.782 -0.330 RESID 50 (V): H 9.071 9.071 9.164 -0.093 RESID 51 (T): N 124.648 124.648 125.000 -0.352 RESID 51 (T): HA 5.782 5.782 4.892 0.890 RESID 51 (T): C 174.684 174.684 173.626 1.058 RESID 51 (T): CA 61.248 61.248 61.771 -0.523 RESID 51 (T): CB 70.265 70.265 68.889 1.376 RESID 51 (T): H 8.930 8.930 9.046 -0.116 RESID 52 (Y): N 124.648 124.648 124.623 0.025 RESID 52 (Y): HA 5.291 5.291 5.442 -0.151 RESID 52 (Y): C 171.408 171.408 173.217 -1.809 RESID 52 (Y): CA 55.245 55.245 54.463 0.782 RESID 52 (Y): CB 41.754 41.754 41.070 0.684 RESID 52 (Y): H 9.603 9.603 8.110 1.493 RESID 53 (D): N 119.180 119.180 120.871 -1.691 RESID 53 (D): HA 4.965 4.965 5.130 -0.165 RESID 53 (D): CA 50.009 50.009 50.970 -0.961 RESID 53 (D): CB 41.558 41.558 43.232 -1.674 RESID 53 (D): H 8.481 8.481 8.226 0.255 RESID 54 (P): HA 5.373 5.373 4.915 0.458 RESID 54 (P): C 178.311 178.311 176.702 1.609 RESID 54 (P): CA 63.263 63.263 63.983 -0.721 RESID 54 (P): CB 32.243 32.243 32.016 0.227 RESID 55 (K): N 116.992 116.992 118.539 -1.547 RESID 55 (K): HA 4.120 4.120 4.403 -0.283 RESID 55 (K): C 177.802 177.802 178.115 -0.313 RESID 55 (K): CA 57.726 57.726 56.992 0.734 RESID 55 (K): CB 31.865 31.865 34.083 -2.218 RESID 55 (K): H 8.284 8.284 8.434 -0.150 RESID 56 (Q): N 115.352 115.352 118.208 -2.856 RESID 56 (Q): HA 4.311 4.311 4.159 0.152 RESID 56 (Q): C 175.031 175.031 176.249 -1.218 RESID 56 (Q): CA 56.756 56.756 58.639 -1.883 RESID 56 (Q): CB 33.752 33.752 30.232 3.521 RESID 56 (Q): H 7.864 7.864 8.846 -0.982 RESID 57 (V): N 120.273 120.273 110.034 10.239 RESID 57 (V): HA 4.393 4.393 4.471 -0.078 RESID 57 (V): C 170.718 170.718 173.484 -2.766 RESID 57 (V): CA 59.772 59.772 59.637 0.135 RESID 57 (V): CB 34.228 34.228 34.566 -0.338 RESID 57 (V): H 8.172 8.172 7.756 0.416 RESID 58 (S): N 116.992 116.992 113.503 3.489 RESID 58 (S): C 175.377 175.377 175.253 0.124 RESID 58 (S): CA 55.251 55.251 56.864 -1.613 RESID 58 (S): CB 66.750 66.750 65.706 1.044 RESID 58 (S): H 7.611 7.611 7.868 -0.257 RESID 59 (E): N 120.820 120.820 120.794 0.026 RESID 59 (E): HA 3.358 3.358 3.966 -0.608 RESID 59 (E): C 178.308 178.308 178.234 0.074 RESID 59 (E): CA 59.743 59.743 58.316 1.427 RESID 59 (E): CB 29.240 29.240 28.490 0.750 RESID 59 (E): H 8.930 8.930 8.738 0.192 RESID 60 (I): N 118.086 118.086 119.897 -1.811 RESID 60 (I): HA 3.738 3.738 3.756 -0.018 RESID 60 (I): C 177.448 177.448 178.153 -0.705 RESID 60 (I): CA 63.749 63.749 63.611 0.138 RESID 60 (I): CB 37.515 37.515 36.761 0.754 RESID 60 (I): H 7.583 7.583 7.581 0.002 RESID 61 (T): N 119.727 119.727 114.152 5.575 RESID 61 (T): HA 3.766 3.766 4.077 -0.311 RESID 61 (T): C 177.104 177.104 175.490 1.614 RESID 61 (T): CA 66.264 66.264 65.950 0.314 RESID 61 (T): CB 68.245 68.245 68.991 -0.746 RESID 61 (T): H 7.471 7.471 7.651 -0.180 RESID 62 (I): N 121.367 121.367 118.221 3.146 RESID 62 (I): HA 3.031 3.031 4.296 -1.265 RESID 62 (I): C 176.756 176.756 176.038 0.718 RESID 62 (I): CA 65.760 65.760 60.822 4.938 RESID 62 (I): CB 38.251 38.251 38.983 -0.731 RESID 62 (I): H 7.259 7.259 7.680 -0.421 RESID 63 (Q): N 117.539 117.539 122.113 -4.574 RESID 63 (Q): HA 3.602 3.602 3.829 -0.227 RESID 63 (Q): C 179.172 179.172 177.922 1.250 RESID 63 (Q): CA 59.755 59.755 60.530 -0.775 RESID 63 (Q): CB 27.734 27.734 28.822 -1.088 RESID 63 (Q): H 7.976 7.976 8.837 -0.861 RESID 64 (E): N 119.180 119.180 118.004 1.176 RESID 64 (E): HA 3.874 3.874 4.026 -0.152 RESID 64 (E): C 179.866 179.866 178.897 0.969 RESID 64 (E): CA 59.259 59.259 59.232 0.027 RESID 64 (E): CB 29.700 29.700 29.036 0.664 RESID 64 (E): H 8.622 8.622 8.025 0.597 RESID 65 (R): N 119.727 119.727 121.047 -1.320 RESID 65 (R): HA 4.093 4.093 4.127 -0.034 RESID 65 (R): C 178.310 178.310 178.489 -0.179 RESID 65 (R): CA 57.256 57.256 58.238 -0.982 RESID 65 (R): CB 28.748 28.748 29.403 -0.655 RESID 65 (R): H 7.891 7.891 8.053 -0.162 RESID 66 (I): N 118.086 118.086 119.529 -1.443 RESID 66 (I): HA 3.547 3.547 3.776 -0.229 RESID 66 (I): C 178.311 178.311 177.558 0.753 RESID 66 (I): CA 64.745 64.745 65.090 -0.345 RESID 66 (I): CB 37.681 37.681 37.851 -0.170 RESID 66 (I): H 7.443 7.443 8.096 -0.653 RESID 67 (A): N 121.914 121.914 122.099 -0.185 RESID 67 (A): HA 4.529 4.529 4.445 0.084 RESID 67 (A): C 182.626 182.626 180.271 2.355 RESID 67 (A): CA 54.250 54.250 54.598 -0.348 RESID 67 (A): CB 17.735 17.735 18.424 -0.688 RESID 67 (A): H 8.116 8.116 8.296 -0.180 RESID 68 (A): N 121.367 121.367 121.465 -0.098 RESID 68 (A): HA 4.012 4.012 4.134 -0.122 RESID 68 (A): C 179.690 179.690 179.096 0.594 RESID 68 (A): CA 54.259 54.259 54.163 0.095 RESID 68 (A): CB 18.221 18.221 18.516 -0.295 RESID 68 (A): H 7.948 7.948 7.825 0.123 RESID 69 (L): N 116.445 116.445 116.489 -0.044 RESID 69 (L): HA 4.147 4.147 3.948 0.199 RESID 69 (L): C 176.931 176.931 177.112 -0.181 RESID 69 (L): CA 55.245 55.245 54.963 0.282 RESID 69 (L): CB 43.241 43.241 41.707 1.534 RESID 69 (L): H 7.247 7.247 7.429 -0.182 RESID 70 (G): N 103.867 103.867 104.771 -0.904 RESID 70 (G): C 173.651 173.651 174.673 -1.022 RESID 70 (G): CA 44.472 44.472 44.878 -0.406 RESID 70 (G): H 7.668 7.668 7.492 0.176 RESID 71 (Y): N 119.180 119.180 119.980 -0.800 RESID 71 (Y): C 174.513 174.513 175.366 -0.853 RESID 71 (Y): CA 57.020 57.020 55.344 1.676 RESID 71 (Y): CB 39.502 39.502 39.754 -0.252 RESID 71 (Y): H 6.798 6.798 7.202 -0.404 RESID 72 (T): N 109.883 109.883 111.227 -1.344 RESID 72 (T): C 173.998 173.998 173.644 0.354 RESID 72 (T): CA 60.249 60.249 61.208 -0.959 RESID 72 (T): CB 71.254 71.254 70.694 0.560 RESID 72 (T): H 8.144 8.144 8.661 -0.517 RESID 73 (L): N 122.461 122.461 124.231 -1.770 RESID 73 (L): HA 5.046 5.046 4.531 0.515 RESID 73 (L): C 174.168 174.168 175.465 -1.297 RESID 73 (L): CA 53.252 53.252 54.812 -1.560 RESID 73 (L): CB 43.743 43.743 43.132 0.611 RESID 73 (L): H 8.397 8.397 8.818 -0.421 RESID 74 (A): N 125.195 125.195 124.003 1.192 RESID 74 (A): HA 4.338 4.338 4.654 -0.316 RESID 74 (A): C 176.931 176.931 175.980 0.951 RESID 74 (A): CA 55.254 55.254 51.720 3.534 RESID 74 (A): CB 18.225 18.225 19.893 -1.668 RESID 74 (A): H 8.200 8.200 8.540 -0.340 RESID 75 (E): N 120.820 120.820 124.253 -3.433 RESID 75 (E): HA 4.474 4.474 4.794 -0.320 RESID 75 (E): CA 54.458 54.458 52.164 2.294 RESID 75 (E): CB 29.591 29.591 30.826 -1.235 RESID 75 (E): H 8.397 8.397 8.524 -0.127 N HA C CA CB H RESID 8 (K): 3.397 -0.209 -0.129 0.070 1.097 0.143 RESID 9 (T): 3.934 1.007 -0.079 -1.258 1.389 0.170 RESID 10 (Q): 1.234 ----- 0.489 -0.999 2.221 1.168 RESID 11 (Q): -4.586 0.332 0.862 -0.906 -0.074 -0.029 RESID 12 (M): -1.504 ----- -0.522 0.224 0.602 0.161 RESID 13 (Q): 4.404 ----- -0.108 0.192 -1.579 0.511 RESID 14 (V): 7.498 ----- 2.978 0.061 -1.686 0.991 RESID 15 (G): 3.993 ----- -0.186 -0.361 ----- 0.406 RESID 16 (G): -4.582 ----- 1.570 -0.189 ----- -0.229 RESID 17 (M): -5.599 ----- 2.337 1.886 2.411 1.162 RESID 18 (R): 4.665 ----- -0.405 0.985 1.251 2.550 RESID 19 (C): -4.259 ----- ----- -2.490 1.763 0.179 RESID 20 (A): ----- ----- ----- -1.977 0.287 ----- RESID 21 (A): -5.427 0.129 2.675 1.344 1.053 ----- RESID 22 (C): 4.192 -0.607 1.253 4.414 1.490 -0.190 RESID 23 (A): -4.109 -0.493 0.689 0.776 0.605 -1.944 RESID 24 (S): -2.007 0.044 0.238 -0.750 -0.188 -0.435 RESID 25 (S): -0.819 -0.799 1.613 0.976 -0.264 0.250 RESID 26 (I): -0.806 -0.634 -0.188 1.743 -0.230 -0.424 RESID 27 (E): -3.129 -0.559 -0.327 1.430 0.196 -0.410 RESID 28 (R): -2.759 -0.218 2.668 1.425 0.397 0.072 RESID 29 (A): -2.290 -0.514 2.079 1.432 -1.157 -0.188 RESID 30 (L): -3.934 -0.008 1.378 -0.531 -1.047 -0.416 RESID 31 (E): 2.324 -0.437 -0.013 1.116 -0.391 -0.069 RESID 32 (R): -4.215 -0.223 -0.145 -0.003 -0.500 -1.092 RESID 33 (L): 2.096 -0.009 -0.422 -1.007 -0.354 -0.179 RESID 34 (K): 6.383 -0.585 -1.036 2.051 -1.393 -0.146 RESID 35 (G): 2.147 ----- 2.531 -0.144 ----- -0.352 RESID 36 (V): 4.116 -0.888 0.838 3.503 -2.040 0.379 RESID 37 (A): 1.351 -0.390 1.127 0.803 -0.401 -0.009 RESID 38 (E): -1.072 -0.035 -0.230 -0.411 2.175 -0.273 RESID 39 (A): 1.754 -0.003 -0.862 -0.272 1.080 0.520 RESID 40 (S): 0.199 0.164 0.828 -2.489 -0.484 -0.239 RESID 41 (V): 4.494 ----- -0.858 -1.874 0.851 1.404 RESID 42 (T): -1.371 -0.226 0.410 -0.403 0.248 -0.431 RESID 43 (V): 1.486 -0.317 -1.364 -2.311 0.377 0.153 RESID 44 (A): 0.681 -0.122 1.146 0.981 0.290 -0.032 RESID 45 (T): 29.219 -0.050 0.572 -1.639 -1.799 -0.690 RESID 46 (G): -1.137 ----- -0.750 0.877 ----- -0.323 RESID 47 (R): -0.838 ----- 1.204 1.695 -3.516 -0.946 RESID 48 (L): 8.286 0.107 0.620 -0.665 -2.080 0.098 RESID 49 (T): 2.547 -0.408 0.765 0.029 -1.016 0.508 RESID 50 (V): -0.514 0.428 -0.782 -1.679 -0.330 -0.093 RESID 51 (T): -0.352 0.890 1.058 -0.523 1.376 -0.116 RESID 52 (Y): 0.025 -0.151 -1.809 0.782 0.684 1.493 RESID 53 (D): -1.691 -0.165 ----- -0.961 -1.674 0.255 RESID 54 (P): ----- 0.458 1.609 -0.721 0.227 ----- RESID 55 (K): -1.547 -0.283 -0.313 0.734 -2.218 -0.150 RESID 56 (Q): -2.856 0.152 -1.218 -1.883 3.521 -0.982 RESID 57 (V): 10.239 -0.078 -2.766 0.135 -0.338 0.416 RESID 58 (S): 3.489 ----- 0.124 -1.613 1.044 -0.257 RESID 59 (E): 0.026 -0.608 0.074 1.427 0.750 0.192 RESID 60 (I): -1.811 -0.018 -0.705 0.138 0.754 0.002 RESID 61 (T): 5.575 -0.311 1.614 0.314 -0.746 -0.180 RESID 62 (I): 3.146 -1.265 0.718 4.938 -0.731 -0.421 RESID 63 (Q): -4.574 -0.227 1.250 -0.775 -1.088 -0.861 RESID 64 (E): 1.176 -0.152 0.969 0.027 0.664 0.597 RESID 65 (R): -1.320 -0.034 -0.179 -0.982 -0.655 -0.162 RESID 66 (I): -1.443 -0.229 0.753 -0.345 -0.170 -0.653 RESID 67 (A): -0.185 0.084 2.355 -0.348 -0.688 -0.180 RESID 68 (A): -0.098 -0.122 0.594 0.095 -0.295 0.123 RESID 69 (L): -0.044 0.199 -0.181 0.282 1.534 -0.182 RESID 70 (G): -0.904 ----- -1.022 -0.406 ----- 0.176 RESID 71 (Y): -0.800 ----- -0.853 1.676 -0.252 -0.404 RESID 72 (T): -1.344 ----- 0.354 -0.959 0.560 -0.517 RESID 73 (L): -1.770 0.515 -1.297 -1.560 0.611 -0.421 RESID 74 (A): 1.192 -0.316 0.951 3.534 -1.668 -0.340 RESID 75 (E): -3.433 -0.320 ----- 2.294 -1.235 -0.127 DATA CS_STAT_INFO N RMS: 4.916 ppm Count: 67 Average Difference: -0.717 +/- 4.900 ppm DATA CS_STAT_INFO HA RMS: 0.435 ppm Count: 51 Average Difference: 0.157 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 1.216 ppm Count: 65 Average Difference: -0.380 +/- 1.164 ppm DATA CS_STAT_INFO CA RMS: 1.518 ppm Count: 69 Average Difference: -0.145 +/- 1.522 ppm DATA CS_STAT_INFO CB RMS: 1.263 ppm Count: 64 Average Difference: 0.003 +/- 1.273 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 66 Average Difference: 0.022 +/- 0.652 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 7 (L): N 119.727 119.727 120.449 -0.722 RESID 7 (L): HA 4.338 4.338 5.201 -0.863 RESID 7 (L): C 176.410 176.410 175.827 0.583 RESID 7 (L): CA 54.010 54.010 53.645 0.365 RESID 7 (L): CB 43.226 43.226 45.241 -2.015 RESID 7 (L): H 7.919 7.919 8.119 -0.200 RESID 8 (K): N 123.008 123.008 119.941 3.067 RESID 8 (K): HA 4.365 4.365 4.658 -0.293 RESID 8 (K): C 174.512 174.512 175.684 -1.172 RESID 8 (K): CA 54.741 54.741 55.367 -0.626 RESID 8 (K): CB 35.723 35.723 35.569 0.154 RESID 8 (K): H 8.650 8.650 8.332 0.318 RESID 9 (T): N 120.273 120.273 118.265 2.008 RESID 9 (T): HA 5.372 5.372 4.770 0.602 RESID 9 (T): C 174.170 174.170 174.288 -0.118 RESID 9 (T): CA 61.756 61.756 62.405 -0.649 RESID 9 (T): CB 70.757 70.757 69.804 0.953 RESID 9 (T): H 8.481 8.481 8.361 0.120 RESID 10 (Q): N 126.836 126.836 123.222 3.614 RESID 10 (Q): C 173.651 173.651 173.732 -0.081 RESID 10 (Q): CA 54.236 54.236 54.991 -0.755 RESID 10 (Q): CB 34.484 34.484 32.372 2.112 RESID 10 (Q): H 9.295 9.295 8.588 0.707 RESID 11 (Q): N 121.367 121.367 123.436 -2.069 RESID 11 (Q): HA 5.646 5.646 5.313 0.333 RESID 11 (Q): C 176.069 176.069 175.467 0.602 RESID 11 (Q): CA 53.760 53.760 54.577 -0.817 RESID 11 (Q): CB 31.237 31.237 31.977 -0.740 RESID 11 (Q): H 8.425 8.425 8.760 -0.335 RESID 12 (M): N 120.273 120.273 116.941 3.332 RESID 12 (M): C 173.824 173.824 174.163 -0.339 RESID 12 (M): CA 54.598 54.598 54.366 0.232 RESID 12 (M): CB 37.258 37.258 36.975 0.283 RESID 12 (M): H 9.294 9.294 8.726 0.568 RESID 13 (Q): N 122.461 122.461 120.096 2.365 RESID 13 (Q): C 174.863 174.863 174.373 0.490 RESID 13 (Q): CA 54.753 54.753 54.661 0.092 RESID 13 (Q): CB 30.243 30.243 30.984 -0.741 RESID 13 (Q): H 8.790 8.790 8.651 0.139 RESID 14 (V): N 126.289 126.289 121.243 5.046 RESID 14 (V): C 176.586 176.586 174.755 1.831 RESID 14 (V): CA 61.255 61.255 60.760 0.495 RESID 14 (V): CB 33.467 33.467 34.583 -1.116 RESID 14 (V): H 8.930 8.930 8.515 0.415 RESID 15 (G): N 117.539 117.539 116.321 1.218 RESID 15 (G): C 173.997 173.997 173.644 0.353 RESID 15 (G): CA 44.245 44.245 44.868 -0.623 RESID 15 (G): H 9.351 9.351 8.895 0.456 RESID 16 (G): N 107.149 107.149 111.058 -3.909 RESID 16 (G): C 176.067 176.067 174.534 1.533 RESID 16 (G): CA 45.256 45.256 44.926 0.330 RESID 16 (G): H 8.284 8.284 7.693 0.591 RESID 17 (M): N 118.633 118.633 119.622 -0.989 RESID 17 (M): C 177.102 177.102 176.250 0.852 RESID 17 (M): CA 57.740 57.740 57.320 0.420 RESID 17 (M): CB 34.243 34.243 32.567 1.676 RESID 17 (M): H 8.509 8.509 7.470 1.039 RESID 18 (R): N 126.836 126.836 115.154 11.682 RESID 18 (R): C 175.032 175.032 176.111 -1.079 RESID 18 (R): CA 57.239 57.239 56.804 0.435 RESID 18 (R): CB 32.744 32.744 28.216 4.528 RESID 18 (R): H 10.782 10.782 8.106 2.676 RESID 19 (C): N 114.805 114.805 117.957 -3.152 RESID 19 (C): CA 56.217 56.217 57.423 -1.206 RESID 19 (C): CB 30.413 30.413 28.840 1.573 RESID 19 (C): H 8.425 8.425 7.314 1.111 RESID 20 (A): CA 51.257 51.257 54.093 -2.837 RESID 20 (A): CB 19.247 19.247 18.400 0.847 RESID 21 (A): N 118.906 118.906 118.311 0.595 RESID 21 (A): HA 4.147 4.147 4.405 -0.258 RESID 21 (A): C 180.553 180.553 178.470 2.083 RESID 21 (A): CA 54.756 54.756 51.985 2.771 RESID 21 (A): CB 18.233 18.233 19.078 -0.845 RESID 22 (C): N 121.914 121.914 119.656 2.258 RESID 22 (C): HA 3.821 3.821 4.166 -0.345 RESID 22 (C): C 177.966 177.966 175.847 2.119 RESID 22 (C): CA 64.748 64.748 60.944 3.804 RESID 22 (C): CB 29.245 29.245 26.343 2.901 RESID 22 (C): H 7.640 7.640 8.419 -0.779 RESID 23 (A): N 119.180 119.180 121.595 -2.415 RESID 23 (A): HA 3.603 3.603 3.996 -0.393 RESID 23 (A): C 179.173 179.173 179.042 0.131 RESID 23 (A): CA 55.258 55.258 54.831 0.427 RESID 23 (A): CB 18.741 18.741 17.883 0.859 RESID 23 (A): H 6.629 6.629 8.717 -2.088 RESID 24 (S): N 112.618 112.618 115.211 -2.593 RESID 24 (S): HA 4.147 4.147 4.156 -0.009 RESID 24 (S): C 176.764 176.764 176.623 0.141 RESID 24 (S): CA 61.259 61.259 61.524 -0.265 RESID 24 (S): CB 62.754 62.754 63.435 -0.681 RESID 24 (S): H 7.752 7.752 8.170 -0.418 RESID 25 (S): N 116.992 116.992 119.333 -2.341 RESID 25 (S): HA 3.521 3.521 4.181 -0.660 RESID 25 (S): C 177.448 177.448 176.430 1.018 RESID 25 (S): CA 61.870 61.870 61.566 0.303 RESID 25 (S): CB 62.751 62.751 63.065 -0.314 RESID 25 (S): H 7.989 7.989 7.991 -0.002 RESID 26 (I): N 122.461 122.461 122.739 -0.278 RESID 26 (I): HA 3.330 3.330 3.806 -0.476 RESID 26 (I): C 176.930 176.930 177.193 -0.263 RESID 26 (I): CA 66.255 66.255 65.568 0.687 RESID 26 (I): CB 38.237 38.237 38.014 0.223 RESID 26 (I): H 7.583 7.583 8.459 -0.876 RESID 27 (E): N 116.992 116.992 119.433 -2.441 RESID 27 (E): HA 3.466 3.466 4.087 -0.621 RESID 27 (E): C 178.916 178.916 178.914 0.002 RESID 27 (E): CA 60.753 60.753 59.205 1.548 RESID 27 (E): CB 29.707 29.707 29.888 -0.181 RESID 27 (E): H 8.004 8.004 7.676 0.328 RESID 28 (R): N 114.805 114.805 116.856 -2.051 RESID 28 (R): HA 3.956 3.956 4.163 -0.207 RESID 28 (R): C 179.517 179.517 177.359 2.158 RESID 28 (R): CA 58.752 58.752 58.662 0.090 RESID 28 (R): CB 30.746 30.746 30.150 0.596 RESID 28 (R): H 8.256 8.256 8.259 -0.003 RESID 29 (A): N 118.633 118.633 121.040 -2.407 RESID 29 (A): HA 3.957 3.957 4.353 -0.396 RESID 29 (A): C 181.073 181.073 178.882 2.191 RESID 29 (A): CA 54.749 54.749 53.690 1.059 RESID 29 (A): CB 18.729 18.729 19.578 -0.849 RESID 29 (A): H 7.555 7.555 7.418 0.137 RESID 30 (L): N 115.899 115.899 119.630 -3.731 RESID 30 (L): HA 3.984 3.984 4.284 -0.300 RESID 30 (L): C 178.658 178.658 176.604 2.054 RESID 30 (L): CA 57.221 57.221 55.586 1.635 RESID 30 (L): CB 41.248 41.248 41.927 -0.679 RESID 30 (L): H 7.976 7.976 8.223 -0.247 RESID 31 (E): N 115.899 115.899 114.337 1.562 RESID 31 (E): HA 3.738 3.738 4.263 -0.525 RESID 31 (E): C 177.793 177.793 177.080 0.713 RESID 31 (E): CA 58.727 58.727 57.134 1.593 RESID 31 (E): CB 29.241 29.241 29.422 -0.182 RESID 31 (E): H 8.116 8.116 8.231 -0.115 RESID 32 (R): N 114.258 114.258 118.469 -4.211 RESID 32 (R): HA 4.147 4.147 4.487 -0.340 RESID 32 (R): C 176.757 176.757 176.821 -0.064 RESID 32 (R): CA 56.250 56.250 56.902 -0.652 RESID 32 (R): CB 30.744 30.744 32.421 -1.677 RESID 32 (R): H 6.854 6.854 8.080 -1.226 RESID 33 (L): N 123.008 123.008 119.694 3.314 RESID 33 (L): HA 4.202 4.202 4.531 -0.329 RESID 33 (L): C 176.412 176.412 176.111 0.301 RESID 33 (L): CA 54.249 54.249 55.086 -0.837 RESID 33 (L): CB 41.739 41.739 42.536 -0.797 RESID 33 (L): H 7.501 7.501 7.943 -0.442 RESID 34 (K): N 127.383 127.383 120.493 6.890 RESID 34 (K): HA 3.874 3.874 4.061 -0.187 RESID 34 (K): C 176.412 176.412 176.482 -0.070 RESID 34 (K): CA 58.242 58.242 56.274 1.968 RESID 34 (K): CB 31.746 31.746 32.959 -1.213 RESID 34 (K): H 8.341 8.341 8.716 -0.375 RESID 35 (G): N 111.524 111.524 112.759 -1.235 RESID 35 (G): C 175.715 175.715 173.629 2.086 RESID 35 (G): CA 45.488 45.488 45.118 0.370 RESID 35 (G): H 8.509 8.509 8.805 -0.296 RESID 36 (V): N 122.461 122.461 122.083 0.378 RESID 36 (V): HA 3.874 3.874 4.544 -0.670 RESID 36 (V): C 175.032 175.032 175.050 -0.018 RESID 36 (V): CA 63.757 63.757 61.767 1.990 RESID 36 (V): CB 31.250 31.250 33.343 -2.093 RESID 36 (V): H 7.892 7.892 8.002 -0.110 RESID 37 (A): N 131.758 131.758 130.962 0.796 RESID 37 (A): HA 4.365 4.365 4.509 -0.144 RESID 37 (A): C 177.619 177.619 176.961 0.658 RESID 37 (A): CA 53.246 53.246 52.718 0.528 RESID 37 (A): CB 20.722 20.722 20.259 0.463 RESID 37 (A): H 9.042 9.042 8.810 0.232 RESID 38 (E): N 114.258 114.258 117.600 -3.342 RESID 38 (E): HA 4.501 4.501 4.488 0.013 RESID 38 (E): C 173.651 173.651 173.862 -0.211 RESID 38 (E): CA 55.577 55.577 56.944 -1.367 RESID 38 (E): CB 33.666 33.666 32.071 1.595 RESID 38 (E): H 7.555 7.555 7.570 -0.015 RESID 39 (A): N 125.742 125.742 126.681 -0.939 RESID 39 (A): HA 5.101 5.101 5.139 -0.038 RESID 39 (A): C 175.033 175.033 175.707 -0.674 RESID 39 (A): CA 51.280 51.280 51.332 -0.052 RESID 39 (A): CB 23.237 23.237 22.161 1.076 RESID 39 (A): H 9.014 9.014 8.449 0.565 RESID 40 (S): N 113.711 113.711 114.939 -1.228 RESID 40 (S): HA 4.855 4.855 4.779 0.076 RESID 40 (S): C 173.824 173.824 172.351 1.473 RESID 40 (S): CA 56.254 56.254 57.889 -1.635 RESID 40 (S): CB 65.255 65.255 66.413 -1.158 RESID 40 (S): H 8.481 8.481 8.866 -0.385 RESID 41 (V): N 129.570 129.570 120.066 9.504 RESID 41 (V): C 175.204 175.204 175.551 -0.347 RESID 41 (V): CA 60.265 60.265 60.024 0.241 RESID 41 (V): CB 33.743 33.743 32.931 0.812 RESID 41 (V): H 10.164 10.164 8.446 1.718 RESID 42 (T): N 123.008 123.008 122.427 0.581 RESID 42 (T): HA 4.392 4.392 4.717 -0.325 RESID 42 (T): C 175.030 175.030 174.453 0.577 RESID 42 (T): CA 60.760 60.760 62.220 -1.460 RESID 42 (T): CB 69.255 69.255 69.976 -0.721 RESID 42 (T): H 8.453 8.453 8.846 -0.393 RESID 43 (V): N 128.476 128.476 127.122 1.354 RESID 43 (V): HA 3.302 3.302 4.039 -0.737 RESID 43 (V): C 176.067 176.067 176.927 -0.860 RESID 43 (V): CA 63.268 63.268 63.999 -0.731 RESID 43 (V): CB 32.227 32.227 32.092 0.135 RESID 43 (V): H 8.789 8.789 8.687 0.102 RESID 44 (A): N 119.180 119.180 123.593 -4.413 RESID 44 (A): HA 3.984 3.984 4.182 -0.198 RESID 44 (A): C 179.167 179.167 178.717 0.450 RESID 44 (A): CA 55.225 55.225 54.461 0.764 RESID 44 (A): CB 18.995 18.995 18.115 0.880 RESID 44 (A): H 8.509 8.509 8.207 0.302 RESID 45 (T): N 135.586 135.586 105.757 29.829 RESID 45 (T): HA 4.338 4.338 4.344 -0.006 RESID 45 (T): C 176.237 176.237 174.724 1.513 RESID 45 (T): CA 60.254 60.254 61.302 -1.048 RESID 45 (T): CB 70.261 70.261 69.605 0.657 RESID 45 (T): H 6.713 6.713 7.771 -1.058 RESID 46 (G): N 110.977 110.977 111.553 -0.576 RESID 46 (G): C 172.096 172.096 172.836 -0.740 RESID 46 (G): CA 46.225 46.225 45.179 1.046 RESID 46 (G): H 7.835 7.835 7.740 0.095 RESID 47 (R): N 118.086 118.086 118.342 -0.256 RESID 47 (R): C 175.032 175.032 173.393 1.639 RESID 47 (R): CA 56.250 56.250 54.484 1.766 RESID 47 (R): CB 31.739 31.739 33.512 -1.773 RESID 47 (R): H 7.303 7.303 8.279 -0.976 RESID 48 (L): N 129.023 129.023 120.860 8.163 RESID 48 (L): HA 5.019 5.019 4.995 0.024 RESID 48 (L): C 175.033 175.033 175.501 -0.468 RESID 48 (L): CA 53.250 53.250 53.249 0.001 RESID 48 (L): CB 45.081 45.081 46.504 -1.423 RESID 48 (L): H 8.986 8.986 8.754 0.232 RESID 49 (T): N 123.008 123.008 118.357 4.651 RESID 49 (T): HA 4.964 4.964 5.240 -0.276 RESID 49 (T): C 173.475 173.475 172.828 0.647 RESID 49 (T): CA 61.752 61.752 61.643 0.109 RESID 49 (T): CB 69.756 69.756 70.730 -0.974 RESID 49 (T): H 9.154 9.154 8.650 0.504 RESID 50 (V): N 125.195 125.195 127.266 -2.071 RESID 50 (V): HA 5.182 5.182 4.762 0.420 RESID 50 (V): C 172.614 172.614 173.385 -0.771 RESID 50 (V): CA 58.762 58.762 60.801 -2.039 RESID 50 (V): CB 35.452 35.452 36.438 -0.986 RESID 50 (V): H 9.071 9.071 9.318 -0.247 RESID 51 (T): N 124.648 124.648 125.535 -0.887 RESID 51 (T): HA 5.782 5.782 5.319 0.463 RESID 51 (T): C 174.684 174.684 173.449 1.235 RESID 51 (T): CA 61.248 61.248 61.216 0.032 RESID 51 (T): CB 70.265 70.265 69.755 0.510 RESID 51 (T): H 8.930 8.930 8.855 0.075 RESID 52 (Y): N 124.648 124.648 123.070 1.578 RESID 52 (Y): HA 5.291 5.291 5.435 -0.144 RESID 52 (Y): C 171.408 171.408 172.891 -1.483 RESID 52 (Y): CA 55.245 55.245 55.397 -0.152 RESID 52 (Y): CB 41.754 41.754 41.170 0.584 RESID 52 (Y): H 9.603 9.603 8.528 1.075 RESID 53 (D): N 119.180 119.180 121.311 -2.131 RESID 53 (D): HA 4.965 4.965 5.184 -0.219 RESID 53 (D): CA 50.009 50.009 50.198 -0.189 RESID 53 (D): CB 41.558 41.558 43.526 -1.968 RESID 53 (D): H 8.481 8.481 8.330 0.151 RESID 54 (P): HA 5.373 5.373 5.183 0.190 RESID 54 (P): C 178.311 178.311 176.901 1.410 RESID 54 (P): CA 63.263 63.263 63.687 -0.424 RESID 54 (P): CB 32.243 32.243 31.765 0.478 RESID 55 (K): N 116.992 116.992 118.368 -1.376 RESID 55 (K): HA 4.120 4.120 4.419 -0.299 RESID 55 (K): C 177.802 177.802 178.095 -0.293 RESID 55 (K): CA 57.726 57.726 56.857 0.869 RESID 55 (K): CB 31.865 31.865 33.388 -1.523 RESID 55 (K): H 8.284 8.284 7.996 0.288 RESID 56 (Q): N 115.352 115.352 119.206 -3.854 RESID 56 (Q): HA 4.311 4.311 4.214 0.097 RESID 56 (Q): C 175.031 175.031 176.586 -1.555 RESID 56 (Q): CA 56.756 56.756 58.643 -1.887 RESID 56 (Q): CB 33.752 33.752 30.121 3.631 RESID 56 (Q): H 7.864 7.864 8.714 -0.850 RESID 57 (V): N 120.273 120.273 110.742 9.531 RESID 57 (V): HA 4.393 4.393 4.516 -0.123 RESID 57 (V): C 170.718 170.718 173.858 -3.140 RESID 57 (V): CA 59.772 59.772 60.342 -0.570 RESID 57 (V): CB 34.228 34.228 34.523 -0.295 RESID 57 (V): H 8.172 8.172 8.026 0.146 RESID 58 (S): N 116.992 116.992 115.727 1.265 RESID 58 (S): C 175.377 175.377 174.710 0.667 RESID 58 (S): CA 55.251 55.251 57.459 -2.208 RESID 58 (S): CB 66.750 66.750 65.549 1.201 RESID 58 (S): H 7.611 7.611 8.307 -0.696 RESID 59 (E): N 120.820 120.820 123.817 -2.997 RESID 59 (E): HA 3.358 3.358 3.868 -0.510 RESID 59 (E): C 178.308 178.308 177.639 0.669 RESID 59 (E): CA 59.743 59.743 59.257 0.486 RESID 59 (E): CB 29.240 29.240 29.454 -0.214 RESID 59 (E): H 8.930 8.930 8.815 0.115 RESID 60 (I): N 118.086 118.086 119.313 -1.227 RESID 60 (I): HA 3.738 3.738 3.840 -0.102 RESID 60 (I): C 177.448 177.448 178.392 -0.944 RESID 60 (I): CA 63.749 63.749 64.585 -0.836 RESID 60 (I): CB 37.515 37.515 36.982 0.533 RESID 60 (I): H 7.583 7.583 8.111 -0.528 RESID 61 (T): N 119.727 119.727 114.809 4.918 RESID 61 (T): HA 3.766 3.766 4.063 -0.297 RESID 61 (T): C 177.104 177.104 176.702 0.402 RESID 61 (T): CA 66.264 66.264 66.739 -0.475 RESID 61 (T): CB 68.245 68.245 68.421 -0.176 RESID 61 (T): H 7.471 7.471 7.964 -0.493 RESID 62 (I): N 121.367 121.367 121.997 -0.630 RESID 62 (I): HA 3.031 3.031 3.987 -0.957 RESID 62 (I): C 176.756 176.756 176.439 0.317 RESID 62 (I): CA 65.760 65.760 62.214 3.546 RESID 62 (I): CB 38.251 38.251 37.893 0.358 RESID 62 (I): H 7.259 7.259 7.470 -0.211 RESID 63 (Q): N 117.539 117.539 121.890 -4.351 RESID 63 (Q): HA 3.602 3.602 3.817 -0.215 RESID 63 (Q): C 179.172 179.172 178.165 1.007 RESID 63 (Q): CA 59.755 59.755 60.056 -0.301 RESID 63 (Q): CB 27.734 27.734 28.763 -1.029 RESID 63 (Q): H 7.976 7.976 8.660 -0.684 RESID 64 (E): N 119.180 119.180 118.186 0.994 RESID 64 (E): HA 3.874 3.874 3.941 -0.067 RESID 64 (E): C 179.866 179.866 179.171 0.695 RESID 64 (E): CA 59.259 59.259 59.287 -0.028 RESID 64 (E): CB 29.700 29.700 29.306 0.394 RESID 64 (E): H 8.622 8.622 8.428 0.194 RESID 65 (R): N 119.727 119.727 120.014 -0.287 RESID 65 (R): HA 4.093 4.093 4.169 -0.076 RESID 65 (R): C 178.310 178.310 178.516 -0.206 RESID 65 (R): CA 57.256 57.256 58.210 -0.954 RESID 65 (R): CB 28.748 28.748 29.596 -0.848 RESID 65 (R): H 7.891 7.891 7.525 0.366 RESID 66 (I): N 118.086 118.086 119.543 -1.457 RESID 66 (I): HA 3.547 3.547 3.831 -0.284 RESID 66 (I): C 178.311 178.311 177.745 0.566 RESID 66 (I): CA 64.745 64.745 65.317 -0.571 RESID 66 (I): CB 37.681 37.681 37.968 -0.287 RESID 66 (I): H 7.443 7.443 8.016 -0.573 RESID 67 (A): N 121.914 121.914 122.254 -0.340 RESID 67 (A): HA 4.529 4.529 4.455 0.074 RESID 67 (A): C 182.626 182.626 180.136 2.490 RESID 67 (A): CA 54.250 54.250 54.620 -0.370 RESID 67 (A): CB 17.735 17.735 18.330 -0.595 RESID 67 (A): H 8.116 8.116 8.539 -0.423 RESID 68 (A): N 121.367 121.367 121.840 -0.473 RESID 68 (A): HA 4.012 4.012 4.150 -0.138 RESID 68 (A): C 179.690 179.690 179.219 0.471 RESID 68 (A): CA 54.259 54.259 54.198 0.061 RESID 68 (A): CB 18.221 18.221 18.554 -0.333 RESID 68 (A): H 7.948 7.948 7.557 0.391 RESID 69 (L): N 116.445 116.445 116.059 0.386 RESID 69 (L): HA 4.147 4.147 4.065 0.082 RESID 69 (L): C 176.931 176.931 176.818 0.113 RESID 69 (L): CA 55.245 55.245 55.320 -0.075 RESID 69 (L): CB 43.241 43.241 42.031 1.210 RESID 69 (L): H 7.247 7.247 7.684 -0.437 RESID 70 (G): N 103.867 103.867 103.348 0.519 RESID 70 (G): C 173.651 173.651 174.264 -0.613 RESID 70 (G): CA 44.472 44.472 44.428 0.044 RESID 70 (G): H 7.668 7.668 7.289 0.379 RESID 71 (Y): N 119.180 119.180 119.571 -0.391 RESID 71 (Y): C 174.513 174.513 175.019 -0.506 RESID 71 (Y): CA 57.020 57.020 56.063 0.957 RESID 71 (Y): CB 39.502 39.502 40.291 -0.789 RESID 71 (Y): H 6.798 6.798 7.830 -1.032 RESID 72 (T): N 109.883 109.883 113.411 -3.528 RESID 72 (T): C 173.998 173.998 172.995 1.003 RESID 72 (T): CA 60.249 60.249 62.032 -1.783 RESID 72 (T): CB 71.254 71.254 70.678 0.576 RESID 72 (T): H 8.144 8.144 8.314 -0.170 RESID 73 (L): N 122.461 122.461 121.423 1.038 RESID 73 (L): HA 5.046 5.046 5.515 -0.469 RESID 73 (L): C 174.168 174.168 175.246 -1.078 RESID 73 (L): CA 53.252 53.252 52.413 0.839 RESID 73 (L): CB 43.743 43.743 44.769 -1.026 RESID 73 (L): H 8.397 8.397 8.488 -0.091 RESID 74 (A): N 125.195 125.195 119.787 5.408 RESID 74 (A): HA 4.338 4.338 4.736 -0.398 RESID 74 (A): C 176.931 176.931 175.051 1.880 RESID 74 (A): CA 55.254 55.254 51.699 3.555 RESID 74 (A): CB 18.225 18.225 22.051 -3.826 RESID 74 (A): H 8.200 8.200 8.577 -0.377 RESID 75 (E): N 120.820 120.820 123.445 -2.625 RESID 75 (E): HA 4.474 4.474 4.827 -0.353 RESID 75 (E): CA 54.458 54.458 51.829 2.629 RESID 75 (E): CB 29.591 29.591 31.260 -1.669 RESID 75 (E): H 8.397 8.397 8.868 -0.471 N HA C CA CB H RESID 8 (K): 3.067 -0.293 -1.172 -0.626 0.154 0.318 RESID 9 (T): 2.008 0.602 -0.118 -0.649 0.953 0.120 RESID 10 (Q): 3.614 ----- -0.081 -0.755 2.112 0.707 RESID 11 (Q): -2.069 0.333 0.602 -0.817 -0.740 -0.335 RESID 12 (M): 3.332 ----- -0.339 0.232 0.283 0.568 RESID 13 (Q): 2.365 ----- 0.490 0.092 -0.741 0.139 RESID 14 (V): 5.046 ----- 1.831 0.495 -1.116 0.415 RESID 15 (G): 1.218 ----- 0.353 -0.623 ----- 0.456 RESID 16 (G): -3.909 ----- 1.533 0.330 ----- 0.591 RESID 17 (M): -0.989 ----- 0.852 0.420 1.676 1.039 RESID 18 (R): 11.682 ----- -1.079 0.435 4.528 2.676 RESID 19 (C): -3.152 ----- ----- -1.206 1.573 1.111 RESID 20 (A): ----- ----- ----- -2.837 0.847 ----- RESID 21 (A): 0.595 -0.258 2.083 2.771 -0.845 ----- RESID 22 (C): 2.258 -0.345 2.119 3.804 2.901 -0.779 RESID 23 (A): -2.415 -0.393 0.131 0.427 0.859 -2.088 RESID 24 (S): -2.593 -0.009 0.141 -0.265 -0.681 -0.418 RESID 25 (S): -2.341 -0.660 1.018 0.303 -0.314 -0.002 RESID 26 (I): -0.278 -0.476 -0.263 0.687 0.223 -0.876 RESID 27 (E): -2.441 -0.621 0.002 1.548 -0.181 0.328 RESID 28 (R): -2.051 -0.207 2.158 0.090 0.596 -0.003 RESID 29 (A): -2.407 -0.396 2.191 1.059 -0.849 0.137 RESID 30 (L): -3.731 -0.300 2.054 1.635 -0.679 -0.247 RESID 31 (E): 1.562 -0.525 0.713 1.593 -0.182 -0.115 RESID 32 (R): -4.211 -0.340 -0.064 -0.652 -1.677 -1.226 RESID 33 (L): 3.314 -0.329 0.301 -0.837 -0.797 -0.442 RESID 34 (K): 6.890 -0.187 -0.070 1.968 -1.213 -0.375 RESID 35 (G): -1.235 ----- 2.086 0.370 ----- -0.296 RESID 36 (V): 0.378 -0.670 -0.018 1.990 -2.093 -0.110 RESID 37 (A): 0.796 -0.144 0.658 0.528 0.463 0.232 RESID 38 (E): -3.342 0.013 -0.211 -1.367 1.595 -0.015 RESID 39 (A): -0.939 -0.038 -0.674 -0.052 1.076 0.565 RESID 40 (S): -1.228 0.076 1.473 -1.635 -1.158 -0.385 RESID 41 (V): 9.504 ----- -0.347 0.241 0.812 1.718 RESID 42 (T): 0.581 -0.325 0.577 -1.460 -0.721 -0.393 RESID 43 (V): 1.354 -0.737 -0.860 -0.731 0.135 0.102 RESID 44 (A): -4.413 -0.198 0.450 0.764 0.880 0.302 RESID 45 (T): 29.829 -0.006 1.513 -1.048 0.657 -1.058 RESID 46 (G): -0.576 ----- -0.740 1.046 ----- 0.095 RESID 47 (R): -0.256 ----- 1.639 1.766 -1.773 -0.976 RESID 48 (L): 8.163 0.024 -0.468 0.001 -1.423 0.232 RESID 49 (T): 4.651 -0.276 0.647 0.109 -0.974 0.504 RESID 50 (V): -2.071 0.420 -0.771 -2.039 -0.986 -0.247 RESID 51 (T): -0.887 0.463 1.235 0.032 0.510 0.075 RESID 52 (Y): 1.578 -0.144 -1.483 -0.152 0.584 1.075 RESID 53 (D): -2.131 -0.219 ----- -0.189 -1.968 0.151 RESID 54 (P): ----- 0.190 1.410 -0.424 0.478 ----- RESID 55 (K): -1.376 -0.299 -0.293 0.869 -1.523 0.288 RESID 56 (Q): -3.854 0.097 -1.555 -1.887 3.631 -0.850 RESID 57 (V): 9.531 -0.123 -3.140 -0.570 -0.295 0.146 RESID 58 (S): 1.265 ----- 0.667 -2.208 1.201 -0.696 RESID 59 (E): -2.997 -0.510 0.669 0.486 -0.214 0.115 RESID 60 (I): -1.227 -0.102 -0.944 -0.836 0.533 -0.528 RESID 61 (T): 4.918 -0.297 0.402 -0.475 -0.176 -0.493 RESID 62 (I): -0.630 -0.957 0.317 3.546 0.358 -0.211 RESID 63 (Q): -4.351 -0.215 1.007 -0.301 -1.029 -0.684 RESID 64 (E): 0.994 -0.067 0.695 -0.028 0.394 0.194 RESID 65 (R): -0.287 -0.076 -0.206 -0.954 -0.848 0.366 RESID 66 (I): -1.457 -0.284 0.566 -0.571 -0.287 -0.573 RESID 67 (A): -0.340 0.074 2.490 -0.370 -0.595 -0.423 RESID 68 (A): -0.473 -0.138 0.471 0.061 -0.333 0.391 RESID 69 (L): 0.386 0.082 0.113 -0.075 1.210 -0.437 RESID 70 (G): 0.519 ----- -0.613 0.044 ----- 0.379 RESID 71 (Y): -0.391 ----- -0.506 0.957 -0.789 -1.032 RESID 72 (T): -3.528 ----- 1.003 -1.783 0.576 -0.170 RESID 73 (L): 1.038 -0.469 -1.078 0.839 -1.026 -0.091 RESID 74 (A): 5.408 -0.398 1.880 3.555 -3.826 -0.377 RESID 75 (E): -2.625 -0.353 ----- 2.629 -1.669 -0.471 DATA CS_STAT_INFO N RMS: 5.045 ppm Count: 67 Average Difference: -0.805 +/- 5.018 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 51 Average Difference: 0.213 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.142 ppm Count: 65 Average Difference: -0.370 +/- 1.089 ppm DATA CS_STAT_INFO CA RMS: 1.322 ppm Count: 69 Average Difference: -0.140 +/- 1.324 ppm DATA CS_STAT_INFO CB RMS: 1.370 ppm Count: 64 Average Difference: 0.062 +/- 1.379 ppm DATA CS_STAT_INFO HN RMS: 0.693 ppm Count: 66 Average Difference: 0.032 +/- 0.698 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 7 (L): N 119.727 119.727 119.622 0.105 RESID 7 (L): HA 4.338 4.338 4.790 -0.452 RESID 7 (L): C 176.410 176.410 176.145 0.265 RESID 7 (L): CA 54.010 54.010 54.023 -0.013 RESID 7 (L): CB 43.226 43.226 43.629 -0.403 RESID 7 (L): H 7.919 7.919 8.229 -0.310 RESID 8 (K): N 123.008 123.008 119.256 3.752 RESID 8 (K): HA 4.365 4.365 4.564 -0.199 RESID 8 (K): C 174.512 174.512 175.545 -1.033 RESID 8 (K): CA 54.741 54.741 54.901 -0.160 RESID 8 (K): CB 35.723 35.723 35.076 0.647 RESID 8 (K): H 8.650 8.650 8.255 0.395 RESID 9 (T): N 120.273 120.273 119.718 0.555 RESID 9 (T): HA 5.372 5.372 4.741 0.631 RESID 9 (T): C 174.170 174.170 174.357 -0.187 RESID 9 (T): CA 61.756 61.756 62.081 -0.325 RESID 9 (T): CB 70.757 70.757 69.260 1.498 RESID 9 (T): H 8.481 8.481 8.455 0.026 RESID 10 (Q): N 126.836 126.836 124.082 2.754 RESID 10 (Q): C 173.651 173.651 173.336 0.315 RESID 10 (Q): CA 54.236 54.236 55.164 -0.928 RESID 10 (Q): CB 34.484 34.484 31.557 2.927 RESID 10 (Q): H 9.295 9.295 8.689 0.606 RESID 11 (Q): N 121.367 121.367 119.245 2.122 RESID 11 (Q): HA 5.646 5.646 5.396 0.250 RESID 11 (Q): C 176.069 176.069 175.731 0.338 RESID 11 (Q): CA 53.760 53.760 54.539 -0.779 RESID 11 (Q): CB 31.237 31.237 32.540 -1.303 RESID 11 (Q): H 8.425 8.425 8.468 -0.043 RESID 12 (M): N 120.273 120.273 114.643 5.630 RESID 12 (M): C 173.824 173.824 173.767 0.057 RESID 12 (M): CA 54.598 54.598 54.732 -0.134 RESID 12 (M): CB 37.258 37.258 35.539 1.719 RESID 12 (M): H 9.294 9.294 8.124 1.170 RESID 13 (Q): N 122.461 122.461 119.759 2.702 RESID 13 (Q): C 174.863 174.863 175.117 -0.254 RESID 13 (Q): CA 54.753 54.753 55.922 -1.169 RESID 13 (Q): CB 30.243 30.243 30.058 0.185 RESID 13 (Q): H 8.790 8.790 8.165 0.625 RESID 14 (V): N 126.289 126.289 120.921 5.368 RESID 14 (V): C 176.586 176.586 175.144 1.442 RESID 14 (V): CA 61.255 61.255 60.475 0.780 RESID 14 (V): CB 33.467 33.467 36.291 -2.824 RESID 14 (V): H 8.930 8.930 8.308 0.622 RESID 15 (G): N 117.539 117.539 109.714 7.825 RESID 15 (G): C 173.997 173.997 175.669 -1.672 RESID 15 (G): CA 44.245 44.245 44.403 -0.158 RESID 15 (G): H 9.351 9.351 7.858 1.493 RESID 16 (G): N 107.149 107.149 107.513 -0.364 RESID 16 (G): C 176.067 176.067 174.727 1.340 RESID 16 (G): CA 45.256 45.256 44.916 0.340 RESID 16 (G): H 8.284 8.284 8.517 -0.233 RESID 17 (M): N 118.633 118.633 117.540 1.093 RESID 17 (M): C 177.102 177.102 176.656 0.446 RESID 17 (M): CA 57.740 57.740 57.441 0.299 RESID 17 (M): CB 34.243 34.243 31.720 2.523 RESID 17 (M): H 8.509 8.509 7.343 1.166 RESID 18 (R): N 126.836 126.836 118.349 8.487 RESID 18 (R): C 175.032 175.032 176.931 -1.899 RESID 18 (R): CA 57.239 57.239 57.019 0.220 RESID 18 (R): CB 32.744 32.744 29.190 3.554 RESID 18 (R): H 10.782 10.782 7.973 2.808 RESID 19 (C): N 114.805 114.805 121.004 -6.199 RESID 19 (C): CA 56.217 56.217 60.837 -4.620 RESID 19 (C): CB 30.413 30.413 28.389 2.024 RESID 19 (C): H 8.425 8.425 7.697 0.728 RESID 20 (A): CA 51.257 51.257 53.702 -2.445 RESID 20 (A): CB 19.247 19.247 18.503 0.744 RESID 21 (A): N 118.906 118.906 125.289 -6.383 RESID 21 (A): HA 4.147 4.147 3.952 0.195 RESID 21 (A): C 180.553 180.553 178.877 1.676 RESID 21 (A): CA 54.756 54.756 53.313 1.443 RESID 21 (A): CB 18.233 18.233 16.928 1.305 RESID 22 (C): N 121.914 121.914 118.762 3.152 RESID 22 (C): HA 3.821 3.821 4.158 -0.337 RESID 22 (C): C 177.966 177.966 176.387 1.579 RESID 22 (C): CA 64.748 64.748 62.520 2.228 RESID 22 (C): CB 29.245 29.245 27.645 1.600 RESID 22 (C): H 7.640 7.640 8.029 -0.389 RESID 23 (A): N 119.180 119.180 122.870 -3.690 RESID 23 (A): HA 3.603 3.603 3.941 -0.338 RESID 23 (A): C 179.173 179.173 179.308 -0.135 RESID 23 (A): CA 55.258 55.258 55.365 -0.107 RESID 23 (A): CB 18.741 18.741 17.940 0.801 RESID 23 (A): H 6.629 6.629 8.253 -1.624 RESID 24 (S): N 112.618 112.618 113.541 -0.923 RESID 24 (S): HA 4.147 4.147 4.331 -0.184 RESID 24 (S): C 176.764 176.764 176.884 -0.120 RESID 24 (S): CA 61.259 61.259 61.702 -0.443 RESID 24 (S): CB 62.754 62.754 62.784 -0.030 RESID 24 (S): H 7.752 7.752 8.031 -0.279 RESID 25 (S): N 116.992 116.992 119.315 -2.323 RESID 25 (S): HA 3.521 3.521 4.252 -0.731 RESID 25 (S): C 177.448 177.448 176.088 1.360 RESID 25 (S): CA 61.870 61.870 61.282 0.588 RESID 25 (S): CB 62.751 62.751 62.807 -0.056 RESID 25 (S): H 7.989 7.989 7.485 0.504 RESID 26 (I): N 122.461 122.461 122.625 -0.164 RESID 26 (I): HA 3.330 3.330 3.938 -0.608 RESID 26 (I): C 176.930 176.930 177.627 -0.697 RESID 26 (I): CA 66.255 66.255 62.905 3.350 RESID 26 (I): CB 38.237 38.237 37.047 1.190 RESID 26 (I): H 7.583 7.583 7.585 -0.002 RESID 27 (E): N 116.992 116.992 119.651 -2.659 RESID 27 (E): HA 3.466 3.466 3.992 -0.526 RESID 27 (E): C 178.916 178.916 178.613 0.303 RESID 27 (E): CA 60.753 60.753 59.289 1.464 RESID 27 (E): CB 29.707 29.707 29.850 -0.143 RESID 27 (E): H 8.004 8.004 8.471 -0.467 RESID 28 (R): N 114.805 114.805 118.627 -3.822 RESID 28 (R): HA 3.956 3.956 4.222 -0.266 RESID 28 (R): C 179.517 179.517 178.477 1.040 RESID 28 (R): CA 58.752 58.752 58.822 -0.070 RESID 28 (R): CB 30.746 30.746 30.712 0.034 RESID 28 (R): H 8.256 8.256 8.093 0.163 RESID 29 (A): N 118.633 118.633 123.598 -4.965 RESID 29 (A): HA 3.957 3.957 4.101 -0.144 RESID 29 (A): C 181.073 181.073 179.446 1.627 RESID 29 (A): CA 54.749 54.749 54.789 -0.040 RESID 29 (A): CB 18.729 18.729 18.160 0.569 RESID 29 (A): H 7.555 7.555 7.728 -0.173 RESID 30 (L): N 115.899 115.899 118.014 -2.115 RESID 30 (L): HA 3.984 3.984 3.991 -0.007 RESID 30 (L): C 178.658 178.658 177.620 1.038 RESID 30 (L): CA 57.221 57.221 57.406 -0.185 RESID 30 (L): CB 41.248 41.248 41.733 -0.485 RESID 30 (L): H 7.976 7.976 8.158 -0.182 RESID 31 (E): N 115.899 115.899 117.268 -1.369 RESID 31 (E): HA 3.738 3.738 4.155 -0.417 RESID 31 (E): C 177.793 177.793 179.236 -1.443 RESID 31 (E): CA 58.727 58.727 58.516 0.211 RESID 31 (E): CB 29.241 29.241 29.545 -0.304 RESID 31 (E): H 8.116 8.116 7.951 0.165 RESID 32 (R): N 114.258 114.258 119.249 -4.991 RESID 32 (R): HA 4.147 4.147 4.125 0.022 RESID 32 (R): C 176.757 176.757 177.900 -1.143 RESID 32 (R): CA 56.250 56.250 57.247 -0.997 RESID 32 (R): CB 30.744 30.744 29.687 1.057 RESID 32 (R): H 6.854 6.854 7.550 -0.696 RESID 33 (L): N 123.008 123.008 117.983 5.025 RESID 33 (L): HA 4.202 4.202 4.192 0.010 RESID 33 (L): C 176.412 176.412 177.113 -0.701 RESID 33 (L): CA 54.249 54.249 55.823 -1.574 RESID 33 (L): CB 41.739 41.739 41.825 -0.086 RESID 33 (L): H 7.501 7.501 7.914 -0.413 RESID 34 (K): N 127.383 127.383 114.785 12.598 RESID 34 (K): HA 3.874 3.874 3.968 -0.094 RESID 34 (K): C 176.412 176.412 177.299 -0.887 RESID 34 (K): CA 58.242 58.242 57.859 0.383 RESID 34 (K): CB 31.746 31.746 30.574 1.172 RESID 34 (K): H 8.341 8.341 7.752 0.589 RESID 35 (G): N 111.524 111.524 105.890 5.634 RESID 35 (G): C 175.715 175.715 173.014 2.701 RESID 35 (G): CA 45.488 45.488 44.670 0.818 RESID 35 (G): H 8.509 8.509 8.539 -0.030 RESID 36 (V): N 122.461 122.461 115.449 7.012 RESID 36 (V): HA 3.874 3.874 4.594 -0.720 RESID 36 (V): C 175.032 175.032 173.916 1.116 RESID 36 (V): CA 63.757 63.757 59.909 3.848 RESID 36 (V): CB 31.250 31.250 34.940 -3.689 RESID 36 (V): H 7.892 7.892 7.385 0.507 RESID 37 (A): N 131.758 131.758 126.810 4.948 RESID 37 (A): HA 4.365 4.365 4.593 -0.228 RESID 37 (A): C 177.619 177.619 177.696 -0.077 RESID 37 (A): CA 53.246 53.246 53.108 0.137 RESID 37 (A): CB 20.722 20.722 20.116 0.606 RESID 37 (A): H 9.042 9.042 8.883 0.159 RESID 38 (E): N 114.258 114.258 117.174 -2.916 RESID 38 (E): HA 4.501 4.501 4.614 -0.113 RESID 38 (E): C 173.651 173.651 174.008 -0.357 RESID 38 (E): CA 55.577 55.577 55.926 -0.349 RESID 38 (E): CB 33.666 33.666 33.558 0.108 RESID 38 (E): H 7.555 7.555 7.748 -0.193 RESID 39 (A): N 125.742 125.742 124.718 1.024 RESID 39 (A): HA 5.101 5.101 5.099 0.002 RESID 39 (A): C 175.033 175.033 175.558 -0.525 RESID 39 (A): CA 51.280 51.280 51.719 -0.439 RESID 39 (A): CB 23.237 23.237 22.064 1.173 RESID 39 (A): H 9.014 9.014 8.329 0.685 RESID 40 (S): N 113.711 113.711 116.219 -2.508 RESID 40 (S): HA 4.855 4.855 4.851 0.004 RESID 40 (S): C 173.824 173.824 173.177 0.647 RESID 40 (S): CA 56.254 56.254 57.871 -1.617 RESID 40 (S): CB 65.255 65.255 65.811 -0.557 RESID 40 (S): H 8.481 8.481 8.771 -0.290 RESID 41 (V): N 129.570 129.570 128.262 1.308 RESID 41 (V): C 175.204 175.204 176.190 -0.986 RESID 41 (V): CA 60.265 60.265 61.787 -1.522 RESID 41 (V): CB 33.743 33.743 32.113 1.630 RESID 41 (V): H 10.164 10.164 9.638 0.526 RESID 42 (T): N 123.008 123.008 125.492 -2.484 RESID 42 (T): HA 4.392 4.392 4.473 -0.081 RESID 42 (T): C 175.030 175.030 174.614 0.416 RESID 42 (T): CA 60.760 60.760 61.818 -1.058 RESID 42 (T): CB 69.255 69.255 68.823 0.431 RESID 42 (T): H 8.453 8.453 8.928 -0.475 RESID 43 (V): N 128.476 128.476 127.317 1.159 RESID 43 (V): HA 3.302 3.302 3.813 -0.511 RESID 43 (V): C 176.067 176.067 176.329 -0.262 RESID 43 (V): CA 63.268 63.268 64.723 -1.455 RESID 43 (V): CB 32.227 32.227 31.802 0.425 RESID 43 (V): H 8.789 8.789 8.541 0.248 RESID 44 (A): N 119.180 119.180 120.716 -1.536 RESID 44 (A): HA 3.984 3.984 4.118 -0.134 RESID 44 (A): C 179.167 179.167 178.597 0.570 RESID 44 (A): CA 55.225 55.225 54.488 0.737 RESID 44 (A): CB 18.995 18.995 18.460 0.535 RESID 44 (A): H 8.509 8.509 8.262 0.247 RESID 45 (T): N 135.586 135.586 107.405 28.181 RESID 45 (T): HA 4.338 4.338 4.297 0.041 RESID 45 (T): C 176.237 176.237 175.988 0.249 RESID 45 (T): CA 60.254 60.254 61.641 -1.387 RESID 45 (T): CB 70.261 70.261 70.191 0.070 RESID 45 (T): H 6.713 6.713 7.746 -1.033 RESID 46 (G): N 110.977 110.977 111.883 -0.906 RESID 46 (G): C 172.096 172.096 172.968 -0.872 RESID 46 (G): CA 46.225 46.225 45.055 1.170 RESID 46 (G): H 7.835 7.835 8.279 -0.444 RESID 47 (R): N 118.086 118.086 117.259 0.827 RESID 47 (R): C 175.032 175.032 173.896 1.136 RESID 47 (R): CA 56.250 56.250 54.397 1.853 RESID 47 (R): CB 31.739 31.739 34.502 -2.763 RESID 47 (R): H 7.303 7.303 7.925 -0.622 RESID 48 (L): N 129.023 129.023 120.481 8.542 RESID 48 (L): HA 5.019 5.019 4.908 0.111 RESID 48 (L): C 175.033 175.033 175.546 -0.513 RESID 48 (L): CA 53.250 53.250 53.425 -0.175 RESID 48 (L): CB 45.081 45.081 46.491 -1.410 RESID 48 (L): H 8.986 8.986 8.176 0.810 RESID 49 (T): N 123.008 123.008 117.466 5.542 RESID 49 (T): HA 4.964 4.964 5.318 -0.354 RESID 49 (T): C 173.475 173.475 172.767 0.708 RESID 49 (T): CA 61.752 61.752 61.486 0.266 RESID 49 (T): CB 69.756 69.756 71.115 -1.359 RESID 49 (T): H 9.154 9.154 8.288 0.866 RESID 50 (V): N 125.195 125.195 125.200 -0.005 RESID 50 (V): HA 5.182 5.182 4.984 0.198 RESID 50 (V): C 172.614 172.614 173.336 -0.722 RESID 50 (V): CA 58.762 58.762 60.058 -1.296 RESID 50 (V): CB 35.452 35.452 35.718 -0.266 RESID 50 (V): H 9.071 9.071 9.264 -0.193 RESID 51 (T): N 124.648 124.648 124.141 0.507 RESID 51 (T): HA 5.782 5.782 5.431 0.351 RESID 51 (T): C 174.684 174.684 173.578 1.106 RESID 51 (T): CA 61.248 61.248 61.097 0.151 RESID 51 (T): CB 70.265 70.265 69.577 0.688 RESID 51 (T): H 8.930 8.930 8.901 0.029 RESID 52 (Y): N 124.648 124.648 122.954 1.694 RESID 52 (Y): HA 5.291 5.291 4.850 0.441 RESID 52 (Y): C 171.408 171.408 172.565 -1.157 RESID 52 (Y): CA 55.245 55.245 56.179 -0.934 RESID 52 (Y): CB 41.754 41.754 40.444 1.310 RESID 52 (Y): H 9.603 9.603 8.549 1.054 RESID 53 (D): N 119.180 119.180 121.649 -2.469 RESID 53 (D): HA 4.965 4.965 5.044 -0.079 RESID 53 (D): CA 50.009 50.009 50.385 -0.376 RESID 53 (D): CB 41.558 41.558 42.922 -1.364 RESID 53 (D): H 8.481 8.481 9.108 -0.627 RESID 54 (P): HA 5.373 5.373 4.872 0.501 RESID 54 (P): C 178.311 178.311 176.539 1.772 RESID 54 (P): CA 63.263 63.263 63.958 -0.695 RESID 54 (P): CB 32.243 32.243 31.957 0.286 RESID 55 (K): N 116.992 116.992 117.740 -0.748 RESID 55 (K): HA 4.120 4.120 4.477 -0.357 RESID 55 (K): C 177.802 177.802 177.852 -0.050 RESID 55 (K): CA 57.726 57.726 56.723 1.003 RESID 55 (K): CB 31.865 31.865 33.516 -1.651 RESID 55 (K): H 8.284 8.284 8.357 -0.073 RESID 56 (Q): N 115.352 115.352 118.634 -3.282 RESID 56 (Q): HA 4.311 4.311 4.247 0.064 RESID 56 (Q): C 175.031 175.031 176.871 -1.840 RESID 56 (Q): CA 56.756 56.756 57.576 -0.820 RESID 56 (Q): CB 33.752 33.752 29.673 4.079 RESID 56 (Q): H 7.864 7.864 8.444 -0.580 RESID 57 (V): N 120.273 120.273 112.560 7.713 RESID 57 (V): HA 4.393 4.393 4.480 -0.087 RESID 57 (V): C 170.718 170.718 173.881 -3.163 RESID 57 (V): CA 59.772 59.772 59.915 -0.143 RESID 57 (V): CB 34.228 34.228 34.753 -0.525 RESID 57 (V): H 8.172 8.172 7.992 0.180 RESID 58 (S): N 116.992 116.992 113.133 3.859 RESID 58 (S): C 175.377 175.377 175.746 -0.369 RESID 58 (S): CA 55.251 55.251 57.066 -1.815 RESID 58 (S): CB 66.750 66.750 66.216 0.534 RESID 58 (S): H 7.611 7.611 8.087 -0.476 RESID 59 (E): N 120.820 120.820 122.120 -1.300 RESID 59 (E): HA 3.358 3.358 3.758 -0.400 RESID 59 (E): C 178.308 178.308 178.187 0.121 RESID 59 (E): CA 59.743 59.743 59.856 -0.113 RESID 59 (E): CB 29.240 29.240 29.228 0.012 RESID 59 (E): H 8.930 8.930 8.933 -0.003 RESID 60 (I): N 118.086 118.086 119.733 -1.647 RESID 60 (I): HA 3.738 3.738 3.673 0.065 RESID 60 (I): C 177.448 177.448 178.099 -0.651 RESID 60 (I): CA 63.749 63.749 64.121 -0.372 RESID 60 (I): CB 37.515 37.515 36.681 0.834 RESID 60 (I): H 7.583 7.583 7.430 0.153 RESID 61 (T): N 119.727 119.727 114.247 5.480 RESID 61 (T): HA 3.766 3.766 4.050 -0.284 RESID 61 (T): C 177.104 177.104 176.766 0.338 RESID 61 (T): CA 66.264 66.264 66.946 -0.682 RESID 61 (T): CB 68.245 68.245 68.475 -0.230 RESID 61 (T): H 7.471 7.471 8.072 -0.601 RESID 62 (I): N 121.367 121.367 121.939 -0.572 RESID 62 (I): HA 3.031 3.031 3.979 -0.948 RESID 62 (I): C 176.756 176.756 176.331 0.425 RESID 62 (I): CA 65.760 65.760 62.155 3.605 RESID 62 (I): CB 38.251 38.251 37.843 0.408 RESID 62 (I): H 7.259 7.259 7.373 -0.114 RESID 63 (Q): N 117.539 117.539 121.057 -3.518 RESID 63 (Q): HA 3.602 3.602 3.832 -0.230 RESID 63 (Q): C 179.172 179.172 178.258 0.914 RESID 63 (Q): CA 59.755 59.755 60.075 -0.320 RESID 63 (Q): CB 27.734 27.734 28.542 -0.808 RESID 63 (Q): H 7.976 7.976 8.573 -0.597 RESID 64 (E): N 119.180 119.180 118.110 1.070 RESID 64 (E): HA 3.874 3.874 3.984 -0.110 RESID 64 (E): C 179.866 179.866 178.871 0.995 RESID 64 (E): CA 59.259 59.259 59.117 0.142 RESID 64 (E): CB 29.700 29.700 29.355 0.345 RESID 64 (E): H 8.622 8.622 8.332 0.290 RESID 65 (R): N 119.727 119.727 120.435 -0.708 RESID 65 (R): HA 4.093 4.093 4.080 0.013 RESID 65 (R): C 178.310 178.310 178.743 -0.433 RESID 65 (R): CA 57.256 57.256 58.782 -1.526 RESID 65 (R): CB 28.748 28.748 29.743 -0.995 RESID 65 (R): H 7.891 7.891 7.522 0.369 RESID 66 (I): N 118.086 118.086 119.299 -1.213 RESID 66 (I): HA 3.547 3.547 3.762 -0.215 RESID 66 (I): C 178.311 178.311 177.611 0.700 RESID 66 (I): CA 64.745 64.745 65.211 -0.466 RESID 66 (I): CB 37.681 37.681 37.880 -0.199 RESID 66 (I): H 7.443 7.443 8.150 -0.707 RESID 67 (A): N 121.914 121.914 122.043 -0.129 RESID 67 (A): HA 4.529 4.529 4.510 0.019 RESID 67 (A): C 182.626 182.626 180.261 2.365 RESID 67 (A): CA 54.250 54.250 54.500 -0.250 RESID 67 (A): CB 17.735 17.735 18.417 -0.682 RESID 67 (A): H 8.116 8.116 8.213 -0.097 RESID 68 (A): N 121.367 121.367 121.853 -0.486 RESID 68 (A): HA 4.012 4.012 4.127 -0.115 RESID 68 (A): C 179.690 179.690 178.871 0.819 RESID 68 (A): CA 54.259 54.259 54.282 -0.023 RESID 68 (A): CB 18.221 18.221 18.672 -0.451 RESID 68 (A): H 7.948 7.948 7.969 -0.021 RESID 69 (L): N 116.445 116.445 116.057 0.388 RESID 69 (L): HA 4.147 4.147 4.123 0.024 RESID 69 (L): C 176.931 176.931 177.365 -0.434 RESID 69 (L): CA 55.245 55.245 55.154 0.091 RESID 69 (L): CB 43.241 43.241 41.317 1.924 RESID 69 (L): H 7.247 7.247 7.633 -0.386 RESID 70 (G): N 103.867 103.867 105.377 -1.510 RESID 70 (G): C 173.651 173.651 174.301 -0.650 RESID 70 (G): CA 44.472 44.472 44.950 -0.478 RESID 70 (G): H 7.668 7.668 7.516 0.152 RESID 71 (Y): N 119.180 119.180 120.146 -0.966 RESID 71 (Y): C 174.513 174.513 174.561 -0.048 RESID 71 (Y): CA 57.020 57.020 55.915 1.105 RESID 71 (Y): CB 39.502 39.502 39.255 0.247 RESID 71 (Y): H 6.798 6.798 7.668 -0.870 RESID 72 (T): N 109.883 109.883 110.138 -0.255 RESID 72 (T): C 173.998 173.998 173.186 0.812 RESID 72 (T): CA 60.249 60.249 60.680 -0.431 RESID 72 (T): CB 71.254 71.254 71.303 -0.049 RESID 72 (T): H 8.144 8.144 8.279 -0.135 RESID 73 (L): N 122.461 122.461 124.883 -2.422 RESID 73 (L): HA 5.046 5.046 4.673 0.373 RESID 73 (L): C 174.168 174.168 176.022 -1.854 RESID 73 (L): CA 53.252 53.252 54.277 -1.025 RESID 73 (L): CB 43.743 43.743 43.974 -0.231 RESID 73 (L): H 8.397 8.397 8.585 -0.188 RESID 74 (A): N 125.195 125.195 131.722 -6.527 RESID 74 (A): HA 4.338 4.338 4.680 -0.342 RESID 74 (A): C 176.931 176.931 175.873 1.058 RESID 74 (A): CA 55.254 55.254 51.023 4.231 RESID 74 (A): CB 18.225 18.225 19.589 -1.364 RESID 74 (A): H 8.200 8.200 8.910 -0.710 RESID 75 (E): N 120.820 120.820 123.166 -2.346 RESID 75 (E): HA 4.474 4.474 4.480 -0.006 RESID 75 (E): CA 54.458 54.458 53.148 1.310 RESID 75 (E): CB 29.591 29.591 29.993 -0.402 RESID 75 (E): H 8.397 8.397 8.543 -0.146 N HA C CA CB H RESID 8 (K): 3.752 -0.199 -1.033 -0.160 0.647 0.395 RESID 9 (T): 0.555 0.631 -0.187 -0.325 1.498 0.026 RESID 10 (Q): 2.754 ----- 0.315 -0.928 2.927 0.606 RESID 11 (Q): 2.122 0.250 0.338 -0.779 -1.303 -0.043 RESID 12 (M): 5.630 ----- 0.057 -0.134 1.719 1.170 RESID 13 (Q): 2.702 ----- -0.254 -1.169 0.185 0.625 RESID 14 (V): 5.368 ----- 1.442 0.780 -2.824 0.622 RESID 15 (G): 7.825 ----- -1.672 -0.158 ----- 1.493 RESID 16 (G): -0.364 ----- 1.340 0.340 ----- -0.233 RESID 17 (M): 1.093 ----- 0.446 0.299 2.523 1.166 RESID 18 (R): 8.487 ----- -1.899 0.220 3.554 2.808 RESID 19 (C): -6.199 ----- ----- -4.620 2.024 0.728 RESID 20 (A): ----- ----- ----- -2.445 0.744 ----- RESID 21 (A): -6.383 0.195 1.676 1.443 1.305 ----- RESID 22 (C): 3.152 -0.337 1.579 2.228 1.600 -0.389 RESID 23 (A): -3.690 -0.338 -0.135 -0.107 0.801 -1.624 RESID 24 (S): -0.923 -0.184 -0.120 -0.443 -0.030 -0.279 RESID 25 (S): -2.323 -0.731 1.360 0.588 -0.056 0.504 RESID 26 (I): -0.164 -0.608 -0.697 3.350 1.190 -0.002 RESID 27 (E): -2.659 -0.526 0.303 1.464 -0.143 -0.467 RESID 28 (R): -3.822 -0.266 1.040 -0.070 0.034 0.163 RESID 29 (A): -4.965 -0.144 1.627 -0.040 0.569 -0.173 RESID 30 (L): -2.115 -0.007 1.038 -0.185 -0.485 -0.182 RESID 31 (E): -1.369 -0.417 -1.443 0.211 -0.304 0.165 RESID 32 (R): -4.991 0.022 -1.143 -0.997 1.057 -0.696 RESID 33 (L): 5.025 0.010 -0.701 -1.574 -0.086 -0.413 RESID 34 (K): 12.598 -0.094 -0.887 0.383 1.172 0.589 RESID 35 (G): 5.634 ----- 2.701 0.818 ----- -0.030 RESID 36 (V): 7.012 -0.720 1.116 3.848 -3.689 0.507 RESID 37 (A): 4.948 -0.228 -0.077 0.137 0.606 0.159 RESID 38 (E): -2.916 -0.113 -0.357 -0.349 0.108 -0.193 RESID 39 (A): 1.024 0.002 -0.525 -0.439 1.173 0.685 RESID 40 (S): -2.508 0.004 0.647 -1.617 -0.557 -0.290 RESID 41 (V): 1.308 ----- -0.986 -1.522 1.630 0.526 RESID 42 (T): -2.484 -0.081 0.416 -1.058 0.431 -0.475 RESID 43 (V): 1.159 -0.511 -0.262 -1.455 0.425 0.248 RESID 44 (A): -1.536 -0.134 0.570 0.737 0.535 0.247 RESID 45 (T): 28.181 0.041 0.249 -1.387 0.070 -1.033 RESID 46 (G): -0.906 ----- -0.872 1.170 ----- -0.444 RESID 47 (R): 0.827 ----- 1.136 1.853 -2.763 -0.622 RESID 48 (L): 8.542 0.111 -0.513 -0.175 -1.410 0.810 RESID 49 (T): 5.542 -0.354 0.708 0.266 -1.359 0.866 RESID 50 (V): -0.005 0.198 -0.722 -1.296 -0.266 -0.193 RESID 51 (T): 0.507 0.351 1.106 0.151 0.688 0.029 RESID 52 (Y): 1.694 0.441 -1.157 -0.934 1.310 1.054 RESID 53 (D): -2.469 -0.079 ----- -0.376 -1.364 -0.627 RESID 54 (P): ----- 0.501 1.772 -0.695 0.286 ----- RESID 55 (K): -0.748 -0.357 -0.050 1.003 -1.651 -0.073 RESID 56 (Q): -3.282 0.064 -1.840 -0.820 4.079 -0.580 RESID 57 (V): 7.713 -0.087 -3.163 -0.143 -0.525 0.180 RESID 58 (S): 3.859 ----- -0.369 -1.815 0.534 -0.476 RESID 59 (E): -1.300 -0.400 0.121 -0.113 0.012 -0.003 RESID 60 (I): -1.647 0.065 -0.651 -0.372 0.834 0.153 RESID 61 (T): 5.480 -0.284 0.338 -0.682 -0.230 -0.601 RESID 62 (I): -0.572 -0.948 0.425 3.605 0.408 -0.114 RESID 63 (Q): -3.518 -0.230 0.914 -0.320 -0.808 -0.597 RESID 64 (E): 1.070 -0.110 0.995 0.142 0.345 0.290 RESID 65 (R): -0.708 0.013 -0.433 -1.526 -0.995 0.369 RESID 66 (I): -1.213 -0.215 0.700 -0.466 -0.199 -0.707 RESID 67 (A): -0.129 0.019 2.365 -0.250 -0.682 -0.097 RESID 68 (A): -0.486 -0.115 0.819 -0.023 -0.451 -0.021 RESID 69 (L): 0.388 0.024 -0.434 0.091 1.924 -0.386 RESID 70 (G): -1.510 ----- -0.650 -0.478 ----- 0.152 RESID 71 (Y): -0.966 ----- -0.048 1.105 0.247 -0.870 RESID 72 (T): -0.255 ----- 0.812 -0.431 -0.049 -0.135 RESID 73 (L): -2.422 0.373 -1.854 -1.025 -0.231 -0.188 RESID 74 (A): -6.527 -0.342 1.058 4.231 -1.364 -0.710 RESID 75 (E): -2.346 -0.006 ----- 1.310 -0.402 -0.146 DATA CS_STAT_INFO N RMS: 5.233 ppm Count: 67 Average Difference: -0.980 +/- 5.179 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 51 Average Difference: 0.124 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 1.096 ppm Count: 65 Average Difference: -0.102 +/- 1.099 ppm DATA CS_STAT_INFO CA RMS: 1.394 ppm Count: 69 Average Difference: 0.031 +/- 1.404 ppm DATA CS_STAT_INFO CB RMS: 1.375 ppm Count: 64 Average Difference: -0.228 +/- 1.367 ppm DATA CS_STAT_INFO HN RMS: 0.663 ppm Count: 66 Average Difference: -0.044 +/- 0.666 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 7 (L): N 119.727 119.727 118.971 0.756 RESID 7 (L): HA 4.338 4.338 4.739 -0.401 RESID 7 (L): C 176.410 176.410 176.031 0.379 RESID 7 (L): CA 54.010 54.010 53.769 0.241 RESID 7 (L): CB 43.226 43.226 43.947 -0.721 RESID 7 (L): H 7.919 7.919 7.730 0.189 RESID 8 (K): N 123.008 123.008 121.743 1.265 RESID 8 (K): HA 4.365 4.365 4.700 -0.335 RESID 8 (K): C 174.512 174.512 175.855 -1.343 RESID 8 (K): CA 54.741 54.741 54.919 -0.177 RESID 8 (K): CB 35.723 35.723 34.517 1.206 RESID 8 (K): H 8.650 8.650 8.207 0.443 RESID 9 (T): N 120.273 120.273 117.776 2.497 RESID 9 (T): HA 5.372 5.372 4.925 0.447 RESID 9 (T): C 174.170 174.170 174.198 -0.028 RESID 9 (T): CA 61.756 61.756 61.880 -0.124 RESID 9 (T): CB 70.757 70.757 70.094 0.663 RESID 9 (T): H 8.481 8.481 8.317 0.164 RESID 10 (Q): N 126.836 126.836 123.785 3.051 RESID 10 (Q): C 173.651 173.651 173.378 0.273 RESID 10 (Q): CA 54.236 54.236 54.936 -0.700 RESID 10 (Q): CB 34.484 34.484 32.622 1.862 RESID 10 (Q): H 9.295 9.295 8.502 0.793 RESID 11 (Q): N 121.367 121.367 124.032 -2.665 RESID 11 (Q): HA 5.646 5.646 5.373 0.273 RESID 11 (Q): C 176.069 176.069 175.145 0.924 RESID 11 (Q): CA 53.760 53.760 54.737 -0.978 RESID 11 (Q): CB 31.237 31.237 31.235 0.002 RESID 11 (Q): H 8.425 8.425 8.561 -0.136 RESID 12 (M): N 120.273 120.273 120.300 -0.027 RESID 12 (M): C 173.824 173.824 174.472 -0.648 RESID 12 (M): CA 54.598 54.598 54.663 -0.065 RESID 12 (M): CB 37.258 37.258 36.599 0.659 RESID 12 (M): H 9.294 9.294 8.854 0.440 RESID 13 (Q): N 122.461 122.461 122.034 0.427 RESID 13 (Q): C 174.863 174.863 174.352 0.511 RESID 13 (Q): CA 54.753 54.753 56.089 -1.336 RESID 13 (Q): CB 30.243 30.243 30.184 0.059 RESID 13 (Q): H 8.790 8.790 8.402 0.388 RESID 14 (V): N 126.289 126.289 123.701 2.588 RESID 14 (V): C 176.586 176.586 176.018 0.568 RESID 14 (V): CA 61.255 61.255 61.795 -0.540 RESID 14 (V): CB 33.467 33.467 34.381 -0.914 RESID 14 (V): H 8.930 8.930 8.517 0.413 RESID 15 (G): N 117.539 117.539 113.750 3.789 RESID 15 (G): C 173.997 173.997 174.558 -0.561 RESID 15 (G): CA 44.245 44.245 46.663 -2.418 RESID 15 (G): H 9.351 9.351 8.616 0.735 RESID 16 (G): N 107.149 107.149 105.516 1.633 RESID 16 (G): C 176.067 176.067 173.598 2.469 RESID 16 (G): CA 45.256 45.256 43.828 1.428 RESID 16 (G): H 8.284 8.284 7.854 0.430 RESID 17 (M): N 118.633 118.633 116.564 2.069 RESID 17 (M): C 177.102 177.102 177.607 -0.505 RESID 17 (M): CA 57.740 57.740 55.492 2.248 RESID 17 (M): CB 34.243 34.243 33.644 0.599 RESID 17 (M): H 8.509 8.509 7.142 1.367 RESID 18 (R): N 126.836 126.836 119.222 7.614 RESID 18 (R): C 175.032 175.032 176.563 -1.531 RESID 18 (R): CA 57.239 57.239 58.140 -0.901 RESID 18 (R): CB 32.744 32.744 30.148 2.595 RESID 18 (R): H 10.782 10.782 7.753 3.029 RESID 19 (C): N 114.805 114.805 117.450 -2.645 RESID 19 (C): CA 56.217 56.217 57.244 -1.027 RESID 19 (C): CB 30.413 30.413 29.729 0.684 RESID 19 (C): H 8.425 8.425 7.856 0.569 RESID 20 (A): CA 51.257 51.257 54.948 -3.691 RESID 20 (A): CB 19.247 19.247 18.744 0.503 RESID 21 (A): N 118.906 118.906 120.791 -1.885 RESID 21 (A): HA 4.147 4.147 4.071 0.076 RESID 21 (A): C 180.553 180.553 179.349 1.204 RESID 21 (A): CA 54.756 54.756 54.784 -0.028 RESID 21 (A): CB 18.233 18.233 17.809 0.424 RESID 22 (C): N 121.914 121.914 118.272 3.642 RESID 22 (C): HA 3.821 3.821 4.084 -0.263 RESID 22 (C): C 177.966 177.966 176.642 1.324 RESID 22 (C): CA 64.748 64.748 63.196 1.552 RESID 22 (C): CB 29.245 29.245 27.752 1.493 RESID 22 (C): H 7.640 7.640 7.634 0.006 RESID 23 (A): N 119.180 119.180 122.452 -3.272 RESID 23 (A): HA 3.603 3.603 3.982 -0.379 RESID 23 (A): C 179.173 179.173 179.109 0.064 RESID 23 (A): CA 55.258 55.258 55.081 0.177 RESID 23 (A): CB 18.741 18.741 18.269 0.472 RESID 23 (A): H 6.629 6.629 8.345 -1.716 RESID 24 (S): N 112.618 112.618 113.284 -0.666 RESID 24 (S): HA 4.147 4.147 4.278 -0.131 RESID 24 (S): C 176.764 176.764 176.477 0.287 RESID 24 (S): CA 61.259 61.259 61.771 -0.512 RESID 24 (S): CB 62.754 62.754 62.987 -0.233 RESID 24 (S): H 7.752 7.752 8.128 -0.376 RESID 25 (S): N 116.992 116.992 118.271 -1.279 RESID 25 (S): HA 3.521 3.521 4.347 -0.826 RESID 25 (S): C 177.448 177.448 175.486 1.962 RESID 25 (S): CA 61.870 61.870 61.560 0.310 RESID 25 (S): CB 62.751 62.751 62.978 -0.227 RESID 25 (S): H 7.989 7.989 7.736 0.253 RESID 26 (I): N 122.461 122.461 122.068 0.393 RESID 26 (I): HA 3.330 3.330 3.909 -0.579 RESID 26 (I): C 176.930 176.930 177.627 -0.697 RESID 26 (I): CA 66.255 66.255 62.759 3.496 RESID 26 (I): CB 38.237 38.237 37.192 1.045 RESID 26 (I): H 7.583 7.583 7.713 -0.130 RESID 27 (E): N 116.992 116.992 120.281 -3.289 RESID 27 (E): HA 3.466 3.466 3.968 -0.502 RESID 27 (E): C 178.916 178.916 178.991 -0.075 RESID 27 (E): CA 60.753 60.753 59.464 1.290 RESID 27 (E): CB 29.707 29.707 29.648 0.059 RESID 27 (E): H 8.004 8.004 8.448 -0.444 RESID 28 (R): N 114.805 114.805 117.640 -2.835 RESID 28 (R): HA 3.956 3.956 4.100 -0.144 RESID 28 (R): C 179.517 179.517 176.618 2.899 RESID 28 (R): CA 58.752 58.752 58.159 0.593 RESID 28 (R): CB 30.746 30.746 30.365 0.381 RESID 28 (R): H 8.256 8.256 7.736 0.520 RESID 29 (A): N 118.633 118.633 119.553 -0.920 RESID 29 (A): HA 3.957 3.957 4.470 -0.513 RESID 29 (A): C 181.073 181.073 179.500 1.573 RESID 29 (A): CA 54.749 54.749 53.494 1.255 RESID 29 (A): CB 18.729 18.729 19.475 -0.746 RESID 29 (A): H 7.555 7.555 7.465 0.090 RESID 30 (L): N 115.899 115.899 120.052 -4.153 RESID 30 (L): HA 3.984 3.984 4.079 -0.095 RESID 30 (L): C 178.658 178.658 177.767 0.891 RESID 30 (L): CA 57.221 57.221 57.125 0.096 RESID 30 (L): CB 41.248 41.248 41.857 -0.609 RESID 30 (L): H 7.976 7.976 8.123 -0.147 RESID 31 (E): N 115.899 115.899 115.710 0.189 RESID 31 (E): HA 3.738 3.738 4.182 -0.444 RESID 31 (E): C 177.793 177.793 177.686 0.107 RESID 31 (E): CA 58.727 58.727 57.931 0.796 RESID 31 (E): CB 29.241 29.241 29.758 -0.517 RESID 31 (E): H 8.116 8.116 7.991 0.125 RESID 32 (R): N 114.258 114.258 116.541 -2.283 RESID 32 (R): HA 4.147 4.147 4.507 -0.360 RESID 32 (R): C 176.757 176.757 177.387 -0.630 RESID 32 (R): CA 56.250 56.250 56.093 0.157 RESID 32 (R): CB 30.744 30.744 30.811 -0.067 RESID 32 (R): H 6.854 6.854 8.038 -1.184 RESID 33 (L): N 123.008 123.008 120.297 2.711 RESID 33 (L): HA 4.202 4.202 4.118 0.084 RESID 33 (L): C 176.412 176.412 176.293 0.119 RESID 33 (L): CA 54.249 54.249 55.552 -1.303 RESID 33 (L): CB 41.739 41.739 41.364 0.375 RESID 33 (L): H 7.501 7.501 7.512 -0.011 RESID 34 (K): N 127.383 127.383 115.782 11.601 RESID 34 (K): HA 3.874 3.874 4.003 -0.129 RESID 34 (K): C 176.412 176.412 177.411 -0.999 RESID 34 (K): CA 58.242 58.242 56.521 1.721 RESID 34 (K): CB 31.746 31.746 33.012 -1.266 RESID 34 (K): H 8.341 8.341 7.468 0.873 RESID 35 (G): N 111.524 111.524 110.180 1.344 RESID 35 (G): C 175.715 175.715 174.255 1.460 RESID 35 (G): CA 45.488 45.488 46.274 -0.786 RESID 35 (G): H 8.509 8.509 8.571 -0.062 RESID 36 (V): N 122.461 122.461 119.807 2.654 RESID 36 (V): HA 3.874 3.874 4.067 -0.193 RESID 36 (V): C 175.032 175.032 175.039 -0.007 RESID 36 (V): CA 63.757 63.757 62.680 1.077 RESID 36 (V): CB 31.250 31.250 31.394 -0.144 RESID 36 (V): H 7.892 7.892 7.679 0.213 RESID 37 (A): N 131.758 131.758 130.787 0.971 RESID 37 (A): HA 4.365 4.365 4.506 -0.141 RESID 37 (A): C 177.619 177.619 177.216 0.403 RESID 37 (A): CA 53.246 53.246 52.603 0.643 RESID 37 (A): CB 20.722 20.722 20.532 0.190 RESID 37 (A): H 9.042 9.042 8.827 0.215 RESID 38 (E): N 114.258 114.258 116.859 -2.601 RESID 38 (E): HA 4.501 4.501 4.581 -0.080 RESID 38 (E): C 173.651 173.651 174.026 -0.375 RESID 38 (E): CA 55.577 55.577 56.435 -0.858 RESID 38 (E): CB 33.666 33.666 32.466 1.200 RESID 38 (E): H 7.555 7.555 7.856 -0.301 RESID 39 (A): N 125.742 125.742 126.862 -1.120 RESID 39 (A): HA 5.101 5.101 5.095 0.006 RESID 39 (A): C 175.033 175.033 175.550 -0.517 RESID 39 (A): CA 51.280 51.280 51.835 -0.555 RESID 39 (A): CB 23.237 23.237 21.992 1.245 RESID 39 (A): H 9.014 9.014 8.539 0.475 RESID 40 (S): N 113.711 113.711 116.306 -2.595 RESID 40 (S): HA 4.855 4.855 5.224 -0.369 RESID 40 (S): C 173.824 173.824 173.491 0.333 RESID 40 (S): CA 56.254 56.254 58.083 -1.829 RESID 40 (S): CB 65.255 65.255 65.078 0.177 RESID 40 (S): H 8.481 8.481 8.463 0.018 RESID 41 (V): N 129.570 129.570 122.485 7.085 RESID 41 (V): C 175.204 175.204 175.251 -0.047 RESID 41 (V): CA 60.265 60.265 60.738 -0.473 RESID 41 (V): CB 33.743 33.743 32.813 0.930 RESID 41 (V): H 10.164 10.164 9.297 0.867 RESID 42 (T): N 123.008 123.008 117.206 5.802 RESID 42 (T): HA 4.392 4.392 4.717 -0.325 RESID 42 (T): C 175.030 175.030 174.156 0.874 RESID 42 (T): CA 60.760 60.760 60.468 0.292 RESID 42 (T): CB 69.255 69.255 70.916 -1.661 RESID 42 (T): H 8.453 8.453 8.472 -0.019 RESID 43 (V): N 128.476 128.476 129.888 -1.412 RESID 43 (V): HA 3.302 3.302 4.323 -1.021 RESID 43 (V): C 176.067 176.067 177.610 -1.543 RESID 43 (V): CA 63.268 63.268 64.759 -1.491 RESID 43 (V): CB 32.227 32.227 32.074 0.153 RESID 43 (V): H 8.789 8.789 8.845 -0.056 RESID 44 (A): N 119.180 119.180 122.033 -2.853 RESID 44 (A): HA 3.984 3.984 4.035 -0.051 RESID 44 (A): C 179.167 179.167 178.916 0.251 RESID 44 (A): CA 55.225 55.225 54.785 0.440 RESID 44 (A): CB 18.995 18.995 18.335 0.660 RESID 44 (A): H 8.509 8.509 8.275 0.234 RESID 45 (T): N 135.586 135.586 110.329 25.257 RESID 45 (T): HA 4.338 4.338 4.202 0.136 RESID 45 (T): C 176.237 176.237 174.969 1.268 RESID 45 (T): CA 60.254 60.254 63.120 -2.866 RESID 45 (T): CB 70.261 70.261 69.534 0.727 RESID 45 (T): H 6.713 6.713 7.490 -0.777 RESID 46 (G): N 110.977 110.977 109.690 1.287 RESID 46 (G): C 172.096 172.096 173.199 -1.103 RESID 46 (G): CA 46.225 46.225 45.265 0.960 RESID 46 (G): H 7.835 7.835 8.187 -0.352 RESID 47 (R): N 118.086 118.086 116.952 1.134 RESID 47 (R): C 175.032 175.032 173.750 1.282 RESID 47 (R): CA 56.250 56.250 54.483 1.767 RESID 47 (R): CB 31.739 31.739 34.937 -3.198 RESID 47 (R): H 7.303 7.303 8.087 -0.784 RESID 48 (L): N 129.023 129.023 120.162 8.861 RESID 48 (L): HA 5.019 5.019 4.743 0.276 RESID 48 (L): C 175.033 175.033 175.146 -0.113 RESID 48 (L): CA 53.250 53.250 53.437 -0.187 RESID 48 (L): CB 45.081 45.081 46.395 -1.313 RESID 48 (L): H 8.986 8.986 8.376 0.610 RESID 49 (T): N 123.008 123.008 119.875 3.133 RESID 49 (T): HA 4.964 4.964 5.278 -0.314 RESID 49 (T): C 173.475 173.475 172.865 0.610 RESID 49 (T): CA 61.752 61.752 61.822 -0.070 RESID 49 (T): CB 69.756 69.756 70.152 -0.396 RESID 49 (T): H 9.154 9.154 8.123 1.031 RESID 50 (V): N 125.195 125.195 126.815 -1.620 RESID 50 (V): HA 5.182 5.182 4.937 0.245 RESID 50 (V): C 172.614 172.614 173.610 -0.996 RESID 50 (V): CA 58.762 58.762 59.858 -1.096 RESID 50 (V): CB 35.452 35.452 36.060 -0.608 RESID 50 (V): H 9.071 9.071 9.242 -0.171 RESID 51 (T): N 124.648 124.648 125.349 -0.701 RESID 51 (T): HA 5.782 5.782 5.411 0.371 RESID 51 (T): C 174.684 174.684 173.591 1.093 RESID 51 (T): CA 61.248 61.248 61.317 -0.069 RESID 51 (T): CB 70.265 70.265 69.747 0.518 RESID 51 (T): H 8.930 8.930 9.104 -0.174 RESID 52 (Y): N 124.648 124.648 123.232 1.416 RESID 52 (Y): HA 5.291 5.291 5.045 0.246 RESID 52 (Y): C 171.408 171.408 172.632 -1.224 RESID 52 (Y): CA 55.245 55.245 55.845 -0.600 RESID 52 (Y): CB 41.754 41.754 41.501 0.253 RESID 52 (Y): H 9.603 9.603 8.829 0.774 RESID 53 (D): N 119.180 119.180 121.234 -2.054 RESID 53 (D): HA 4.965 4.965 5.044 -0.079 RESID 53 (D): CA 50.009 50.009 50.401 -0.392 RESID 53 (D): CB 41.558 41.558 43.160 -1.602 RESID 53 (D): H 8.481 8.481 8.479 0.002 RESID 54 (P): HA 5.373 5.373 4.889 0.484 RESID 54 (P): C 178.311 178.311 176.056 2.255 RESID 54 (P): CA 63.263 63.263 63.664 -0.401 RESID 54 (P): CB 32.243 32.243 31.280 0.963 RESID 55 (K): N 116.992 116.992 116.509 0.483 RESID 55 (K): HA 4.120 4.120 4.426 -0.306 RESID 55 (K): C 177.802 177.802 177.992 -0.190 RESID 55 (K): CA 57.726 57.726 56.339 1.387 RESID 55 (K): CB 31.865 31.865 33.288 -1.423 RESID 55 (K): H 8.284 8.284 7.800 0.484 RESID 56 (Q): N 115.352 115.352 120.395 -5.043 RESID 56 (Q): HA 4.311 4.311 4.203 0.108 RESID 56 (Q): C 175.031 175.031 176.921 -1.890 RESID 56 (Q): CA 56.756 56.756 58.758 -2.002 RESID 56 (Q): CB 33.752 33.752 29.992 3.760 RESID 56 (Q): H 7.864 7.864 8.776 -0.912 RESID 57 (V): N 120.273 120.273 110.548 9.725 RESID 57 (V): HA 4.393 4.393 4.582 -0.189 RESID 57 (V): C 170.718 170.718 173.756 -3.038 RESID 57 (V): CA 59.772 59.772 59.447 0.325 RESID 57 (V): CB 34.228 34.228 34.698 -0.470 RESID 57 (V): H 8.172 8.172 8.019 0.153 RESID 58 (S): N 116.992 116.992 113.705 3.287 RESID 58 (S): C 175.377 175.377 175.028 0.349 RESID 58 (S): CA 55.251 55.251 57.163 -1.912 RESID 58 (S): CB 66.750 66.750 66.607 0.143 RESID 58 (S): H 7.611 7.611 8.115 -0.504 RESID 59 (E): N 120.820 120.820 122.436 -1.616 RESID 59 (E): HA 3.358 3.358 3.730 -0.372 RESID 59 (E): C 178.308 178.308 178.184 0.124 RESID 59 (E): CA 59.743 59.743 59.316 0.427 RESID 59 (E): CB 29.240 29.240 29.445 -0.205 RESID 59 (E): H 8.930 8.930 8.897 0.033 RESID 60 (I): N 118.086 118.086 119.371 -1.285 RESID 60 (I): HA 3.738 3.738 3.650 0.088 RESID 60 (I): C 177.448 177.448 177.816 -0.368 RESID 60 (I): CA 63.749 63.749 64.619 -0.870 RESID 60 (I): CB 37.515 37.515 37.539 -0.024 RESID 60 (I): H 7.583 7.583 7.479 0.104 RESID 61 (T): N 119.727 119.727 113.487 6.240 RESID 61 (T): HA 3.766 3.766 4.024 -0.258 RESID 61 (T): C 177.104 177.104 175.578 1.526 RESID 61 (T): CA 66.264 66.264 66.543 -0.279 RESID 61 (T): CB 68.245 68.245 68.626 -0.381 RESID 61 (T): H 7.471 7.471 7.981 -0.510 RESID 62 (I): N 121.367 121.367 119.178 2.189 RESID 62 (I): HA 3.031 3.031 4.138 -1.107 RESID 62 (I): C 176.756 176.756 176.787 -0.031 RESID 62 (I): CA 65.760 65.760 61.800 3.960 RESID 62 (I): CB 38.251 38.251 38.545 -0.294 RESID 62 (I): H 7.259 7.259 7.272 -0.013 RESID 63 (Q): N 117.539 117.539 121.685 -4.146 RESID 63 (Q): HA 3.602 3.602 3.945 -0.343 RESID 63 (Q): C 179.172 179.172 178.111 1.061 RESID 63 (Q): CA 59.755 59.755 59.294 0.461 RESID 63 (Q): CB 27.734 27.734 28.402 -0.668 RESID 63 (Q): H 7.976 7.976 8.536 -0.560 RESID 64 (E): N 119.180 119.180 117.958 1.222 RESID 64 (E): HA 3.874 3.874 4.140 -0.266 RESID 64 (E): C 179.866 179.866 177.493 2.373 RESID 64 (E): CA 59.259 59.259 58.072 1.187 RESID 64 (E): CB 29.700 29.700 29.185 0.515 RESID 64 (E): H 8.622 8.622 8.235 0.387 RESID 65 (R): N 119.727 119.727 119.224 0.503 RESID 65 (R): HA 4.093 4.093 4.482 -0.389 RESID 65 (R): C 178.310 178.310 177.518 0.792 RESID 65 (R): CA 57.256 57.256 56.814 0.442 RESID 65 (R): CB 28.748 28.748 30.990 -2.242 RESID 65 (R): H 7.891 7.891 7.505 0.386 RESID 66 (I): N 118.086 118.086 122.059 -3.973 RESID 66 (I): HA 3.547 3.547 3.776 -0.229 RESID 66 (I): C 178.311 178.311 177.478 0.833 RESID 66 (I): CA 64.745 64.745 65.895 -1.151 RESID 66 (I): CB 37.681 37.681 38.006 -0.325 RESID 66 (I): H 7.443 7.443 8.631 -1.188 RESID 67 (A): N 121.914 121.914 120.115 1.799 RESID 67 (A): HA 4.529 4.529 4.659 -0.130 RESID 67 (A): C 182.626 182.626 178.522 4.104 RESID 67 (A): CA 54.250 54.250 53.714 0.536 RESID 67 (A): CB 17.735 17.735 18.524 -0.789 RESID 67 (A): H 8.116 8.116 8.393 -0.277 RESID 68 (A): N 121.367 121.367 121.761 -0.394 RESID 68 (A): HA 4.012 4.012 4.226 -0.214 RESID 68 (A): C 179.690 179.690 179.018 0.672 RESID 68 (A): CA 54.259 54.259 53.972 0.287 RESID 68 (A): CB 18.221 18.221 18.768 -0.547 RESID 68 (A): H 7.948 7.948 7.371 0.577 RESID 69 (L): N 116.445 116.445 119.079 -2.634 RESID 69 (L): HA 4.147 4.147 4.194 -0.047 RESID 69 (L): C 176.931 176.931 177.509 -0.578 RESID 69 (L): CA 55.245 55.245 55.962 -0.716 RESID 69 (L): CB 43.241 43.241 42.668 0.573 RESID 69 (L): H 7.247 7.247 8.374 -1.127 RESID 70 (G): N 103.867 103.867 103.123 0.744 RESID 70 (G): C 173.651 173.651 173.857 -0.206 RESID 70 (G): CA 44.472 44.472 44.490 -0.018 RESID 70 (G): H 7.668 7.668 7.554 0.114 RESID 71 (Y): N 119.180 119.180 119.987 -0.807 RESID 71 (Y): C 174.513 174.513 175.242 -0.729 RESID 71 (Y): CA 57.020 57.020 57.082 -0.062 RESID 71 (Y): CB 39.502 39.502 41.021 -1.519 RESID 71 (Y): H 6.798 6.798 8.411 -1.613 RESID 72 (T): N 109.883 109.883 113.785 -3.902 RESID 72 (T): C 173.998 173.998 172.880 1.118 RESID 72 (T): CA 60.249 60.249 61.748 -1.499 RESID 72 (T): CB 71.254 71.254 70.732 0.522 RESID 72 (T): H 8.144 8.144 8.120 0.024 RESID 73 (L): N 122.461 122.461 121.784 0.677 RESID 73 (L): HA 5.046 5.046 5.250 -0.204 RESID 73 (L): C 174.168 174.168 175.526 -1.358 RESID 73 (L): CA 53.252 53.252 53.017 0.235 RESID 73 (L): CB 43.743 43.743 43.520 0.223 RESID 73 (L): H 8.397 8.397 8.447 -0.050 RESID 74 (A): N 125.195 125.195 122.934 2.261 RESID 74 (A): HA 4.338 4.338 4.720 -0.382 RESID 74 (A): C 176.931 176.931 175.812 1.119 RESID 74 (A): CA 55.254 55.254 51.264 3.990 RESID 74 (A): CB 18.225 18.225 21.219 -2.994 RESID 74 (A): H 8.200 8.200 8.395 -0.195 RESID 75 (E): N 120.820 120.820 124.320 -3.500 RESID 75 (E): HA 4.474 4.474 4.808 -0.334 RESID 75 (E): CA 54.458 54.458 52.011 2.447 RESID 75 (E): CB 29.591 29.591 32.004 -2.413 RESID 75 (E): H 8.397 8.397 8.662 -0.265 N HA C CA CB H RESID 8 (K): 1.265 -0.335 -1.343 -0.177 1.206 0.443 RESID 9 (T): 2.497 0.447 -0.028 -0.124 0.663 0.164 RESID 10 (Q): 3.051 ----- 0.273 -0.700 1.862 0.793 RESID 11 (Q): -2.665 0.273 0.924 -0.978 0.002 -0.136 RESID 12 (M): -0.027 ----- -0.648 -0.065 0.659 0.440 RESID 13 (Q): 0.427 ----- 0.511 -1.336 0.059 0.388 RESID 14 (V): 2.588 ----- 0.568 -0.540 -0.914 0.413 RESID 15 (G): 3.789 ----- -0.561 -2.418 ----- 0.735 RESID 16 (G): 1.633 ----- 2.469 1.428 ----- 0.430 RESID 17 (M): 2.069 ----- -0.505 2.248 0.599 1.367 RESID 18 (R): 7.614 ----- -1.531 -0.901 2.595 3.029 RESID 19 (C): -2.645 ----- ----- -1.027 0.684 0.569 RESID 20 (A): ----- ----- ----- -3.691 0.503 ----- RESID 21 (A): -1.885 0.076 1.204 -0.028 0.424 ----- RESID 22 (C): 3.642 -0.263 1.324 1.552 1.493 0.006 RESID 23 (A): -3.272 -0.379 0.064 0.177 0.472 -1.716 RESID 24 (S): -0.666 -0.131 0.287 -0.512 -0.233 -0.376 RESID 25 (S): -1.279 -0.826 1.962 0.310 -0.227 0.253 RESID 26 (I): 0.393 -0.579 -0.697 3.496 1.045 -0.130 RESID 27 (E): -3.289 -0.502 -0.075 1.290 0.059 -0.444 RESID 28 (R): -2.835 -0.144 2.899 0.593 0.381 0.520 RESID 29 (A): -0.920 -0.513 1.573 1.255 -0.746 0.090 RESID 30 (L): -4.153 -0.095 0.891 0.096 -0.609 -0.147 RESID 31 (E): 0.189 -0.444 0.107 0.796 -0.517 0.125 RESID 32 (R): -2.283 -0.360 -0.630 0.157 -0.067 -1.184 RESID 33 (L): 2.711 0.084 0.119 -1.303 0.375 -0.011 RESID 34 (K): 11.601 -0.129 -0.999 1.721 -1.266 0.873 RESID 35 (G): 1.344 ----- 1.460 -0.786 ----- -0.062 RESID 36 (V): 2.654 -0.193 -0.007 1.077 -0.144 0.213 RESID 37 (A): 0.971 -0.141 0.403 0.643 0.190 0.215 RESID 38 (E): -2.601 -0.080 -0.375 -0.858 1.200 -0.301 RESID 39 (A): -1.120 0.006 -0.517 -0.555 1.245 0.475 RESID 40 (S): -2.595 -0.369 0.333 -1.829 0.177 0.018 RESID 41 (V): 7.085 ----- -0.047 -0.473 0.930 0.867 RESID 42 (T): 5.802 -0.325 0.874 0.292 -1.661 -0.019 RESID 43 (V): -1.412 -1.021 -1.543 -1.491 0.153 -0.056 RESID 44 (A): -2.853 -0.051 0.251 0.440 0.660 0.234 RESID 45 (T): 25.257 0.136 1.268 -2.866 0.727 -0.777 RESID 46 (G): 1.287 ----- -1.103 0.960 ----- -0.352 RESID 47 (R): 1.134 ----- 1.282 1.767 -3.198 -0.784 RESID 48 (L): 8.861 0.276 -0.113 -0.187 -1.313 0.610 RESID 49 (T): 3.133 -0.314 0.610 -0.070 -0.396 1.031 RESID 50 (V): -1.620 0.245 -0.996 -1.096 -0.608 -0.171 RESID 51 (T): -0.701 0.371 1.093 -0.069 0.518 -0.174 RESID 52 (Y): 1.416 0.246 -1.224 -0.600 0.253 0.774 RESID 53 (D): -2.054 -0.079 ----- -0.392 -1.602 0.002 RESID 54 (P): ----- 0.484 2.255 -0.401 0.963 ----- RESID 55 (K): 0.483 -0.306 -0.190 1.387 -1.423 0.484 RESID 56 (Q): -5.043 0.108 -1.890 -2.002 3.760 -0.912 RESID 57 (V): 9.725 -0.189 -3.038 0.325 -0.470 0.153 RESID 58 (S): 3.287 ----- 0.349 -1.912 0.143 -0.504 RESID 59 (E): -1.616 -0.372 0.124 0.427 -0.205 0.033 RESID 60 (I): -1.285 0.088 -0.368 -0.870 -0.024 0.104 RESID 61 (T): 6.240 -0.258 1.526 -0.279 -0.381 -0.510 RESID 62 (I): 2.189 -1.107 -0.031 3.960 -0.294 -0.013 RESID 63 (Q): -4.146 -0.343 1.061 0.461 -0.668 -0.560 RESID 64 (E): 1.222 -0.266 2.373 1.187 0.515 0.387 RESID 65 (R): 0.503 -0.389 0.792 0.442 -2.242 0.386 RESID 66 (I): -3.973 -0.229 0.833 -1.151 -0.325 -1.188 RESID 67 (A): 1.799 -0.130 4.104 0.536 -0.789 -0.277 RESID 68 (A): -0.394 -0.214 0.672 0.287 -0.547 0.577 RESID 69 (L): -2.634 -0.047 -0.578 -0.716 0.573 -1.127 RESID 70 (G): 0.744 ----- -0.206 -0.018 ----- 0.114 RESID 71 (Y): -0.807 ----- -0.729 -0.062 -1.519 -1.613 RESID 72 (T): -3.902 ----- 1.118 -1.499 0.522 0.024 RESID 73 (L): 0.677 -0.204 -1.358 0.235 0.223 -0.050 RESID 74 (A): 2.261 -0.382 1.119 3.990 -2.994 -0.195 RESID 75 (E): -3.500 -0.334 ----- 2.447 -2.413 -0.265 DATA CS_STAT_INFO N RMS: 4.648 ppm Count: 67 Average Difference: -0.957 +/- 4.582 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 51 Average Difference: 0.188 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.236 ppm Count: 65 Average Difference: -0.279 +/- 1.214 ppm DATA CS_STAT_INFO CA RMS: 1.394 ppm Count: 69 Average Difference: -0.032 +/- 1.404 ppm DATA CS_STAT_INFO CB RMS: 1.166 ppm Count: 64 Average Difference: 0.042 +/- 1.175 ppm DATA CS_STAT_INFO HN RMS: 0.697 ppm Count: 66 Average Difference: -0.053 +/- 0.700 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 7 (L): N 119.727 119.727 117.426 2.301 RESID 7 (L): HA 4.338 4.338 5.098 -0.760 RESID 7 (L): C 176.410 176.410 175.553 0.857 RESID 7 (L): CA 54.010 54.010 53.719 0.291 RESID 7 (L): CB 43.226 43.226 45.676 -2.450 RESID 7 (L): H 7.919 7.919 8.174 -0.255 RESID 8 (K): N 123.008 123.008 117.709 5.299 RESID 8 (K): HA 4.365 4.365 4.590 -0.225 RESID 8 (K): C 174.512 174.512 175.146 -0.634 RESID 8 (K): CA 54.741 54.741 55.382 -0.640 RESID 8 (K): CB 35.723 35.723 35.147 0.576 RESID 8 (K): H 8.650 8.650 8.561 0.089 RESID 9 (T): N 120.273 120.273 116.077 4.196 RESID 9 (T): HA 5.372 5.372 4.474 0.898 RESID 9 (T): C 174.170 174.170 174.288 -0.118 RESID 9 (T): CA 61.756 61.756 62.302 -0.546 RESID 9 (T): CB 70.757 70.757 69.800 0.957 RESID 9 (T): H 8.481 8.481 8.287 0.194 RESID 10 (Q): N 126.836 126.836 122.587 4.249 RESID 10 (Q): C 173.651 173.651 173.632 0.019 RESID 10 (Q): CA 54.236 54.236 55.303 -1.067 RESID 10 (Q): CB 34.484 34.484 31.896 2.588 RESID 10 (Q): H 9.295 9.295 8.282 1.013 RESID 11 (Q): N 121.367 121.367 125.763 -4.396 RESID 11 (Q): HA 5.646 5.646 5.413 0.233 RESID 11 (Q): C 176.069 176.069 175.161 0.908 RESID 11 (Q): CA 53.760 53.760 54.785 -1.025 RESID 11 (Q): CB 31.237 31.237 31.329 -0.092 RESID 11 (Q): H 8.425 8.425 8.617 -0.192 RESID 12 (M): N 120.273 120.273 117.669 2.604 RESID 12 (M): C 173.824 173.824 173.706 0.118 RESID 12 (M): CA 54.598 54.598 54.475 0.123 RESID 12 (M): CB 37.258 37.258 37.026 0.232 RESID 12 (M): H 9.294 9.294 9.000 0.294 RESID 13 (Q): N 122.461 122.461 120.804 1.657 RESID 13 (Q): C 174.863 174.863 174.175 0.688 RESID 13 (Q): CA 54.753 54.753 54.840 -0.087 RESID 13 (Q): CB 30.243 30.243 31.826 -1.583 RESID 13 (Q): H 8.790 8.790 8.463 0.327 RESID 14 (V): N 126.289 126.289 122.182 4.107 RESID 14 (V): C 176.586 176.586 173.660 2.926 RESID 14 (V): CA 61.255 61.255 59.546 1.709 RESID 14 (V): CB 33.467 33.467 35.152 -1.685 RESID 14 (V): H 8.930 8.930 8.804 0.126 RESID 15 (G): N 117.539 117.539 113.816 3.723 RESID 15 (G): C 173.997 173.997 174.474 -0.477 RESID 15 (G): CA 44.245 44.245 44.715 -0.470 RESID 15 (G): H 9.351 9.351 8.473 0.878 RESID 16 (G): N 107.149 107.149 112.604 -5.455 RESID 16 (G): C 176.067 176.067 175.044 1.023 RESID 16 (G): CA 45.256 45.256 46.429 -1.173 RESID 16 (G): H 8.284 8.284 8.589 -0.305 RESID 17 (M): N 118.633 118.633 118.594 0.039 RESID 17 (M): C 177.102 177.102 175.863 1.239 RESID 17 (M): CA 57.740 57.740 54.828 2.912 RESID 17 (M): CB 34.243 34.243 30.827 3.416 RESID 17 (M): H 8.509 8.509 7.789 0.720 RESID 18 (R): N 126.836 126.836 118.419 8.417 RESID 18 (R): C 175.032 175.032 175.465 -0.433 RESID 18 (R): CA 57.239 57.239 56.545 0.693 RESID 18 (R): CB 32.744 32.744 27.351 5.394 RESID 18 (R): H 10.782 10.782 7.867 2.915 RESID 19 (C): N 114.805 114.805 121.482 -6.677 RESID 19 (C): CA 56.217 56.217 57.601 -1.384 RESID 19 (C): CB 30.413 30.413 30.273 0.140 RESID 19 (C): H 8.425 8.425 8.380 0.045 RESID 20 (A): CA 51.257 51.257 54.643 -3.386 RESID 20 (A): CB 19.247 19.247 18.728 0.519 RESID 21 (A): N 118.906 118.906 119.816 -0.910 RESID 21 (A): HA 4.147 4.147 4.228 -0.081 RESID 21 (A): C 180.553 180.553 178.724 1.829 RESID 21 (A): CA 54.756 54.756 53.924 0.832 RESID 21 (A): CB 18.233 18.233 18.836 -0.603 RESID 22 (C): N 121.914 121.914 118.270 3.644 RESID 22 (C): HA 3.821 3.821 4.396 -0.575 RESID 22 (C): C 177.966 177.966 176.959 1.007 RESID 22 (C): CA 64.748 64.748 60.719 4.029 RESID 22 (C): CB 29.245 29.245 26.739 2.506 RESID 22 (C): H 7.640 7.640 7.472 0.168 RESID 23 (A): N 119.180 119.180 123.067 -3.887 RESID 23 (A): HA 3.603 3.603 3.904 -0.301 RESID 23 (A): C 179.173 179.173 179.014 0.159 RESID 23 (A): CA 55.258 55.258 55.500 -0.242 RESID 23 (A): CB 18.741 18.741 17.999 0.742 RESID 23 (A): H 6.629 6.629 8.493 -1.864 RESID 24 (S): N 112.618 112.618 113.116 -0.498 RESID 24 (S): HA 4.147 4.147 4.202 -0.055 RESID 24 (S): C 176.764 176.764 176.464 0.300 RESID 24 (S): CA 61.259 61.259 61.059 0.200 RESID 24 (S): CB 62.754 62.754 62.848 -0.094 RESID 24 (S): H 7.752 7.752 8.209 -0.457 RESID 25 (S): N 116.992 116.992 119.329 -2.337 RESID 25 (S): HA 3.521 3.521 4.237 -0.716 RESID 25 (S): C 177.448 177.448 176.462 0.986 RESID 25 (S): CA 61.870 61.870 61.935 -0.065 RESID 25 (S): CB 62.751 62.751 62.876 -0.125 RESID 25 (S): H 7.989 7.989 7.387 0.602 RESID 26 (I): N 122.461 122.461 123.280 -0.819 RESID 26 (I): HA 3.330 3.330 3.693 -0.363 RESID 26 (I): C 176.930 176.930 177.549 -0.619 RESID 26 (I): CA 66.255 66.255 65.444 0.811 RESID 26 (I): CB 38.237 38.237 37.864 0.373 RESID 26 (I): H 7.583 7.583 7.581 0.002 RESID 27 (E): N 116.992 116.992 118.775 -1.783 RESID 27 (E): HA 3.466 3.466 3.977 -0.511 RESID 27 (E): C 178.916 178.916 179.246 -0.330 RESID 27 (E): CA 60.753 60.753 59.185 1.568 RESID 27 (E): CB 29.707 29.707 29.334 0.373 RESID 27 (E): H 8.004 8.004 8.115 -0.111 RESID 28 (R): N 114.805 114.805 119.266 -4.461 RESID 28 (R): HA 3.956 3.956 4.046 -0.090 RESID 28 (R): C 179.517 179.517 177.524 1.993 RESID 28 (R): CA 58.752 58.752 59.140 -0.388 RESID 28 (R): CB 30.746 30.746 30.287 0.459 RESID 28 (R): H 8.256 8.256 8.362 -0.106 RESID 29 (A): N 118.633 118.633 120.167 -1.534 RESID 29 (A): HA 3.957 3.957 4.411 -0.454 RESID 29 (A): C 181.073 181.073 179.342 1.731 RESID 29 (A): CA 54.749 54.749 52.644 2.105 RESID 29 (A): CB 18.729 18.729 19.505 -0.776 RESID 29 (A): H 7.555 7.555 7.588 -0.033 RESID 30 (L): N 115.899 115.899 121.270 -5.371 RESID 30 (L): HA 3.984 3.984 4.025 -0.041 RESID 30 (L): C 178.658 178.658 178.502 0.156 RESID 30 (L): CA 57.221 57.221 57.810 -0.589 RESID 30 (L): CB 41.248 41.248 42.099 -0.851 RESID 30 (L): H 7.976 7.976 8.086 -0.110 RESID 31 (E): N 115.899 115.899 116.842 -0.943 RESID 31 (E): HA 3.738 3.738 4.292 -0.554 RESID 31 (E): C 177.793 177.793 177.705 0.088 RESID 31 (E): CA 58.727 58.727 57.744 0.983 RESID 31 (E): CB 29.241 29.241 29.864 -0.624 RESID 31 (E): H 8.116 8.116 7.700 0.416 RESID 32 (R): N 114.258 114.258 117.628 -3.370 RESID 32 (R): HA 4.147 4.147 4.456 -0.309 RESID 32 (R): C 176.757 176.757 176.538 0.219 RESID 32 (R): CA 56.250 56.250 55.518 0.732 RESID 32 (R): CB 30.744 30.744 31.460 -0.716 RESID 32 (R): H 6.854 6.854 7.878 -1.024 RESID 33 (L): N 123.008 123.008 122.158 0.850 RESID 33 (L): HA 4.202 4.202 4.263 -0.061 RESID 33 (L): C 176.412 176.412 176.486 -0.074 RESID 33 (L): CA 54.249 54.249 55.169 -0.920 RESID 33 (L): CB 41.739 41.739 42.362 -0.623 RESID 33 (L): H 7.501 7.501 7.433 0.068 RESID 34 (K): N 127.383 127.383 122.627 4.756 RESID 34 (K): HA 3.874 3.874 4.210 -0.336 RESID 34 (K): C 176.412 176.412 177.924 -1.512 RESID 34 (K): CA 58.242 58.242 56.826 1.416 RESID 34 (K): CB 31.746 31.746 32.981 -1.235 RESID 34 (K): H 8.341 8.341 8.179 0.162 RESID 35 (G): N 111.524 111.524 110.838 0.686 RESID 35 (G): C 175.715 175.715 174.494 1.221 RESID 35 (G): CA 45.488 45.488 46.048 -0.560 RESID 35 (G): H 8.509 8.509 8.705 -0.196 RESID 36 (V): N 122.461 122.461 122.696 -0.235 RESID 36 (V): HA 3.874 3.874 3.851 0.023 RESID 36 (V): C 175.032 175.032 174.574 0.458 RESID 36 (V): CA 63.757 63.757 63.290 0.467 RESID 36 (V): CB 31.250 31.250 31.846 -0.596 RESID 36 (V): H 7.892 7.892 7.857 0.035 RESID 37 (A): N 131.758 131.758 130.509 1.249 RESID 37 (A): HA 4.365 4.365 4.584 -0.219 RESID 37 (A): C 177.619 177.619 176.703 0.916 RESID 37 (A): CA 53.246 53.246 52.496 0.750 RESID 37 (A): CB 20.722 20.722 21.418 -0.696 RESID 37 (A): H 9.042 9.042 9.045 -0.003 RESID 38 (E): N 114.258 114.258 116.803 -2.545 RESID 38 (E): HA 4.501 4.501 4.613 -0.112 RESID 38 (E): C 173.651 173.651 173.913 -0.262 RESID 38 (E): CA 55.577 55.577 55.514 0.063 RESID 38 (E): CB 33.666 33.666 32.143 1.523 RESID 38 (E): H 7.555 7.555 7.704 -0.149 RESID 39 (A): N 125.742 125.742 125.072 0.670 RESID 39 (A): HA 5.101 5.101 5.045 0.056 RESID 39 (A): C 175.033 175.033 175.670 -0.637 RESID 39 (A): CA 51.280 51.280 51.348 -0.068 RESID 39 (A): CB 23.237 23.237 22.208 1.029 RESID 39 (A): H 9.014 9.014 8.516 0.498 RESID 40 (S): N 113.711 113.711 114.321 -0.610 RESID 40 (S): HA 4.855 4.855 4.680 0.175 RESID 40 (S): C 173.824 173.824 172.418 1.406 RESID 40 (S): CA 56.254 56.254 58.194 -1.940 RESID 40 (S): CB 65.255 65.255 64.601 0.654 RESID 40 (S): H 8.481 8.481 8.861 -0.380 RESID 41 (V): N 129.570 129.570 125.393 4.177 RESID 41 (V): C 175.204 175.204 176.155 -0.951 RESID 41 (V): CA 60.265 60.265 61.222 -0.957 RESID 41 (V): CB 33.743 33.743 32.954 0.789 RESID 41 (V): H 10.164 10.164 8.604 1.560 RESID 42 (T): N 123.008 123.008 123.966 -0.958 RESID 42 (T): HA 4.392 4.392 4.641 -0.249 RESID 42 (T): C 175.030 175.030 174.575 0.455 RESID 42 (T): CA 60.760 60.760 60.941 -0.181 RESID 42 (T): CB 69.255 69.255 69.111 0.145 RESID 42 (T): H 8.453 8.453 8.792 -0.339 RESID 43 (V): N 128.476 128.476 127.381 1.095 RESID 43 (V): HA 3.302 3.302 3.634 -0.332 RESID 43 (V): C 176.067 176.067 178.061 -1.994 RESID 43 (V): CA 63.268 63.268 65.698 -2.430 RESID 43 (V): CB 32.227 32.227 31.627 0.600 RESID 43 (V): H 8.789 8.789 8.727 0.062 RESID 44 (A): N 119.180 119.180 120.441 -1.261 RESID 44 (A): HA 3.984 3.984 4.139 -0.155 RESID 44 (A): C 179.167 179.167 178.048 1.119 RESID 44 (A): CA 55.225 55.225 54.332 0.893 RESID 44 (A): CB 18.995 18.995 18.831 0.164 RESID 44 (A): H 8.509 8.509 8.424 0.085 RESID 45 (T): N 135.586 135.586 106.871 28.715 RESID 45 (T): HA 4.338 4.338 4.372 -0.034 RESID 45 (T): C 176.237 176.237 174.885 1.352 RESID 45 (T): CA 60.254 60.254 61.093 -0.839 RESID 45 (T): CB 70.261 70.261 70.467 -0.206 RESID 45 (T): H 6.713 6.713 7.480 -0.767 RESID 46 (G): N 110.977 110.977 111.390 -0.413 RESID 46 (G): C 172.096 172.096 173.204 -1.108 RESID 46 (G): CA 46.225 46.225 45.403 0.822 RESID 46 (G): H 7.835 7.835 7.496 0.339 RESID 47 (R): N 118.086 118.086 118.691 -0.605 RESID 47 (R): C 175.032 175.032 174.049 0.983 RESID 47 (R): CA 56.250 56.250 54.240 2.010 RESID 47 (R): CB 31.739 31.739 35.141 -3.402 RESID 47 (R): H 7.303 7.303 8.415 -1.112 RESID 48 (L): N 129.023 129.023 119.757 9.266 RESID 48 (L): HA 5.019 5.019 5.144 -0.125 RESID 48 (L): C 175.033 175.033 174.560 0.473 RESID 48 (L): CA 53.250 53.250 54.035 -0.785 RESID 48 (L): CB 45.081 45.081 47.249 -2.168 RESID 48 (L): H 8.986 8.986 8.985 0.001 RESID 49 (T): N 123.008 123.008 119.146 3.862 RESID 49 (T): HA 4.964 4.964 5.418 -0.454 RESID 49 (T): C 173.475 173.475 172.690 0.785 RESID 49 (T): CA 61.752 61.752 61.488 0.264 RESID 49 (T): CB 69.756 69.756 70.972 -1.216 RESID 49 (T): H 9.154 9.154 8.735 0.419 RESID 50 (V): N 125.195 125.195 125.526 -0.331 RESID 50 (V): HA 5.182 5.182 4.793 0.389 RESID 50 (V): C 172.614 172.614 173.411 -0.797 RESID 50 (V): CA 58.762 58.762 60.207 -1.445 RESID 50 (V): CB 35.452 35.452 35.588 -0.136 RESID 50 (V): H 9.071 9.071 9.196 -0.125 RESID 51 (T): N 124.648 124.648 124.097 0.551 RESID 51 (T): HA 5.782 5.782 5.088 0.694 RESID 51 (T): C 174.684 174.684 173.510 1.174 RESID 51 (T): CA 61.248 61.248 61.341 -0.093 RESID 51 (T): CB 70.265 70.265 70.054 0.211 RESID 51 (T): H 8.930 8.930 8.909 0.021 RESID 52 (Y): N 124.648 124.648 122.065 2.583 RESID 52 (Y): HA 5.291 5.291 5.005 0.286 RESID 52 (Y): C 171.408 171.408 173.078 -1.670 RESID 52 (Y): CA 55.245 55.245 55.340 -0.095 RESID 52 (Y): CB 41.754 41.754 41.125 0.629 RESID 52 (Y): H 9.603 9.603 8.353 1.250 RESID 53 (D): N 119.180 119.180 121.360 -2.180 RESID 53 (D): HA 4.965 4.965 5.310 -0.345 RESID 53 (D): CA 50.009 50.009 50.425 -0.416 RESID 53 (D): CB 41.558 41.558 42.957 -1.399 RESID 53 (D): H 8.481 8.481 8.365 0.116 RESID 54 (P): HA 5.373 5.373 5.054 0.319 RESID 54 (P): C 178.311 178.311 176.368 1.943 RESID 54 (P): CA 63.263 63.263 64.012 -0.749 RESID 54 (P): CB 32.243 32.243 31.909 0.334 RESID 55 (K): N 116.992 116.992 118.129 -1.137 RESID 55 (K): HA 4.120 4.120 4.420 -0.300 RESID 55 (K): C 177.802 177.802 178.210 -0.408 RESID 55 (K): CA 57.726 57.726 56.754 0.972 RESID 55 (K): CB 31.865 31.865 33.172 -1.307 RESID 55 (K): H 8.284 8.284 7.748 0.536 RESID 56 (Q): N 115.352 115.352 118.674 -3.322 RESID 56 (Q): HA 4.311 4.311 4.243 0.068 RESID 56 (Q): C 175.031 175.031 176.564 -1.533 RESID 56 (Q): CA 56.756 56.756 57.725 -0.969 RESID 56 (Q): CB 33.752 33.752 29.790 3.962 RESID 56 (Q): H 7.864 7.864 8.662 -0.798 RESID 57 (V): N 120.273 120.273 110.632 9.641 RESID 57 (V): HA 4.393 4.393 4.398 -0.005 RESID 57 (V): C 170.718 170.718 173.608 -2.890 RESID 57 (V): CA 59.772 59.772 60.355 -0.583 RESID 57 (V): CB 34.228 34.228 34.674 -0.446 RESID 57 (V): H 8.172 8.172 7.900 0.272 RESID 58 (S): N 116.992 116.992 114.419 2.573 RESID 58 (S): C 175.377 175.377 174.949 0.428 RESID 58 (S): CA 55.251 55.251 55.748 -0.497 RESID 58 (S): CB 66.750 66.750 65.200 1.550 RESID 58 (S): H 7.611 7.611 8.245 -0.634 RESID 59 (E): N 120.820 120.820 122.429 -1.609 RESID 59 (E): HA 3.358 3.358 3.763 -0.405 RESID 59 (E): C 178.308 178.308 178.447 -0.139 RESID 59 (E): CA 59.743 59.743 58.731 1.012 RESID 59 (E): CB 29.240 29.240 28.224 1.016 RESID 59 (E): H 8.930 8.930 8.742 0.188 RESID 60 (I): N 118.086 118.086 119.592 -1.506 RESID 60 (I): HA 3.738 3.738 3.576 0.162 RESID 60 (I): C 177.448 177.448 178.148 -0.700 RESID 60 (I): CA 63.749 63.749 64.813 -1.064 RESID 60 (I): CB 37.515 37.515 37.351 0.164 RESID 60 (I): H 7.583 7.583 7.973 -0.390 RESID 61 (T): N 119.727 119.727 113.872 5.855 RESID 61 (T): HA 3.766 3.766 3.982 -0.216 RESID 61 (T): C 177.104 177.104 175.328 1.776 RESID 61 (T): CA 66.264 66.264 66.170 0.094 RESID 61 (T): CB 68.245 68.245 68.798 -0.553 RESID 61 (T): H 7.471 7.471 7.905 -0.434 RESID 62 (I): N 121.367 121.367 119.896 1.471 RESID 62 (I): HA 3.031 3.031 4.079 -1.048 RESID 62 (I): C 176.756 176.756 176.513 0.243 RESID 62 (I): CA 65.760 65.760 61.952 3.808 RESID 62 (I): CB 38.251 38.251 38.752 -0.501 RESID 62 (I): H 7.259 7.259 7.315 -0.056 RESID 63 (Q): N 117.539 117.539 122.006 -4.467 RESID 63 (Q): HA 3.602 3.602 3.813 -0.211 RESID 63 (Q): C 179.172 179.172 177.836 1.336 RESID 63 (Q): CA 59.755 59.755 60.000 -0.245 RESID 63 (Q): CB 27.734 27.734 28.828 -1.094 RESID 63 (Q): H 7.976 7.976 8.764 -0.788 RESID 64 (E): N 119.180 119.180 117.237 1.943 RESID 64 (E): HA 3.874 3.874 4.119 -0.245 RESID 64 (E): C 179.866 179.866 177.731 2.135 RESID 64 (E): CA 59.259 59.259 58.423 0.836 RESID 64 (E): CB 29.700 29.700 29.160 0.540 RESID 64 (E): H 8.622 8.622 8.213 0.409 RESID 65 (R): N 119.727 119.727 119.513 0.214 RESID 65 (R): HA 4.093 4.093 4.315 -0.222 RESID 65 (R): C 178.310 178.310 178.129 0.181 RESID 65 (R): CA 57.256 57.256 58.193 -0.937 RESID 65 (R): CB 28.748 28.748 31.425 -2.677 RESID 65 (R): H 7.891 7.891 7.459 0.432 RESID 66 (I): N 118.086 118.086 120.614 -2.528 RESID 66 (I): HA 3.547 3.547 3.673 -0.126 RESID 66 (I): C 178.311 178.311 177.534 0.777 RESID 66 (I): CA 64.745 64.745 65.957 -1.212 RESID 66 (I): CB 37.681 37.681 38.048 -0.367 RESID 66 (I): H 7.443 7.443 8.438 -0.995 RESID 67 (A): N 121.914 121.914 121.382 0.532 RESID 67 (A): HA 4.529 4.529 4.401 0.128 RESID 67 (A): C 182.626 182.626 180.102 2.524 RESID 67 (A): CA 54.250 54.250 54.626 -0.376 RESID 67 (A): CB 17.735 17.735 18.328 -0.594 RESID 67 (A): H 8.116 8.116 8.408 -0.292 RESID 68 (A): N 121.367 121.367 121.284 0.083 RESID 68 (A): HA 4.012 4.012 4.108 -0.096 RESID 68 (A): C 179.690 179.690 178.994 0.696 RESID 68 (A): CA 54.259 54.259 54.279 -0.020 RESID 68 (A): CB 18.221 18.221 18.554 -0.333 RESID 68 (A): H 7.948 7.948 8.078 -0.130 RESID 69 (L): N 116.445 116.445 116.064 0.381 RESID 69 (L): HA 4.147 4.147 4.140 0.007 RESID 69 (L): C 176.931 176.931 176.744 0.187 RESID 69 (L): CA 55.245 55.245 54.602 0.643 RESID 69 (L): CB 43.241 43.241 41.817 1.424 RESID 69 (L): H 7.247 7.247 7.818 -0.571 RESID 70 (G): N 103.867 103.867 105.031 -1.164 RESID 70 (G): C 173.651 173.651 174.431 -0.780 RESID 70 (G): CA 44.472 44.472 45.075 -0.603 RESID 70 (G): H 7.668 7.668 7.508 0.160 RESID 71 (Y): N 119.180 119.180 118.872 0.308 RESID 71 (Y): C 174.513 174.513 175.614 -1.101 RESID 71 (Y): CA 57.020 57.020 56.729 0.291 RESID 71 (Y): CB 39.502 39.502 39.513 -0.011 RESID 71 (Y): H 6.798 6.798 7.360 -0.562 RESID 72 (T): N 109.883 109.883 112.050 -2.167 RESID 72 (T): C 173.998 173.998 173.660 0.338 RESID 72 (T): CA 60.249 60.249 61.012 -0.763 RESID 72 (T): CB 71.254 71.254 71.294 -0.040 RESID 72 (T): H 8.144 8.144 8.329 -0.185 RESID 73 (L): N 122.461 122.461 117.129 5.332 RESID 73 (L): HA 5.046 5.046 5.238 -0.192 RESID 73 (L): C 174.168 174.168 175.442 -1.274 RESID 73 (L): CA 53.252 53.252 53.208 0.044 RESID 73 (L): CB 43.743 43.743 46.101 -2.358 RESID 73 (L): H 8.397 8.397 8.356 0.041 RESID 74 (A): N 125.195 125.195 122.887 2.308 RESID 74 (A): HA 4.338 4.338 4.647 -0.309 RESID 74 (A): C 176.931 176.931 176.211 0.720 RESID 74 (A): CA 55.254 55.254 52.253 3.001 RESID 74 (A): CB 18.225 18.225 20.111 -1.886 RESID 74 (A): H 8.200 8.200 8.800 -0.600 RESID 75 (E): N 120.820 120.820 124.049 -3.229 RESID 75 (E): HA 4.474 4.474 4.662 -0.188 RESID 75 (E): CA 54.458 54.458 52.727 1.731 RESID 75 (E): CB 29.591 29.591 29.731 -0.140 RESID 75 (E): H 8.397 8.397 8.509 -0.112 N HA C CA CB H RESID 8 (K): 5.299 -0.225 -0.634 -0.640 0.576 0.089 RESID 9 (T): 4.196 0.898 -0.118 -0.546 0.957 0.194 RESID 10 (Q): 4.249 ----- 0.019 -1.067 2.588 1.013 RESID 11 (Q): -4.396 0.233 0.908 -1.025 -0.092 -0.192 RESID 12 (M): 2.604 ----- 0.118 0.123 0.232 0.294 RESID 13 (Q): 1.657 ----- 0.688 -0.087 -1.583 0.327 RESID 14 (V): 4.107 ----- 2.926 1.709 -1.685 0.126 RESID 15 (G): 3.723 ----- -0.477 -0.470 ----- 0.878 RESID 16 (G): -5.455 ----- 1.023 -1.173 ----- -0.305 RESID 17 (M): 0.039 ----- 1.239 2.912 3.416 0.720 RESID 18 (R): 8.417 ----- -0.433 0.693 5.394 2.915 RESID 19 (C): -6.677 ----- ----- -1.384 0.140 0.045 RESID 20 (A): ----- ----- ----- -3.386 0.519 ----- RESID 21 (A): -0.910 -0.081 1.829 0.832 -0.603 ----- RESID 22 (C): 3.644 -0.575 1.007 4.029 2.506 0.168 RESID 23 (A): -3.887 -0.301 0.159 -0.242 0.742 -1.864 RESID 24 (S): -0.498 -0.055 0.300 0.200 -0.094 -0.457 RESID 25 (S): -2.337 -0.716 0.986 -0.065 -0.125 0.602 RESID 26 (I): -0.819 -0.363 -0.619 0.811 0.373 0.002 RESID 27 (E): -1.783 -0.511 -0.330 1.568 0.373 -0.111 RESID 28 (R): -4.461 -0.090 1.993 -0.388 0.459 -0.106 RESID 29 (A): -1.534 -0.454 1.731 2.105 -0.776 -0.033 RESID 30 (L): -5.371 -0.041 0.156 -0.589 -0.851 -0.110 RESID 31 (E): -0.943 -0.554 0.088 0.983 -0.624 0.416 RESID 32 (R): -3.370 -0.309 0.219 0.732 -0.716 -1.024 RESID 33 (L): 0.850 -0.061 -0.074 -0.920 -0.623 0.068 RESID 34 (K): 4.756 -0.336 -1.512 1.416 -1.235 0.162 RESID 35 (G): 0.686 ----- 1.221 -0.560 ----- -0.196 RESID 36 (V): -0.235 0.023 0.458 0.467 -0.596 0.035 RESID 37 (A): 1.249 -0.219 0.916 0.750 -0.696 -0.003 RESID 38 (E): -2.545 -0.112 -0.262 0.063 1.523 -0.149 RESID 39 (A): 0.670 0.056 -0.637 -0.068 1.029 0.498 RESID 40 (S): -0.610 0.175 1.406 -1.940 0.654 -0.380 RESID 41 (V): 4.177 ----- -0.951 -0.957 0.789 1.560 RESID 42 (T): -0.958 -0.249 0.455 -0.181 0.145 -0.339 RESID 43 (V): 1.095 -0.332 -1.994 -2.430 0.600 0.062 RESID 44 (A): -1.261 -0.155 1.119 0.893 0.164 0.085 RESID 45 (T): 28.715 -0.034 1.352 -0.839 -0.206 -0.767 RESID 46 (G): -0.413 ----- -1.108 0.822 ----- 0.339 RESID 47 (R): -0.605 ----- 0.983 2.010 -3.402 -1.112 RESID 48 (L): 9.266 -0.125 0.473 -0.785 -2.168 0.001 RESID 49 (T): 3.862 -0.454 0.785 0.264 -1.216 0.419 RESID 50 (V): -0.331 0.389 -0.797 -1.445 -0.136 -0.125 RESID 51 (T): 0.551 0.694 1.174 -0.093 0.211 0.021 RESID 52 (Y): 2.583 0.286 -1.670 -0.095 0.629 1.250 RESID 53 (D): -2.180 -0.345 ----- -0.416 -1.399 0.116 RESID 54 (P): ----- 0.319 1.943 -0.749 0.334 ----- RESID 55 (K): -1.137 -0.300 -0.408 0.972 -1.307 0.536 RESID 56 (Q): -3.322 0.068 -1.533 -0.969 3.962 -0.798 RESID 57 (V): 9.641 -0.005 -2.890 -0.583 -0.446 0.272 RESID 58 (S): 2.573 ----- 0.428 -0.497 1.550 -0.634 RESID 59 (E): -1.609 -0.405 -0.139 1.012 1.016 0.188 RESID 60 (I): -1.506 0.162 -0.700 -1.064 0.164 -0.390 RESID 61 (T): 5.855 -0.216 1.776 0.094 -0.553 -0.434 RESID 62 (I): 1.471 -1.048 0.243 3.808 -0.501 -0.056 RESID 63 (Q): -4.467 -0.211 1.336 -0.245 -1.094 -0.788 RESID 64 (E): 1.943 -0.245 2.135 0.836 0.540 0.409 RESID 65 (R): 0.214 -0.222 0.181 -0.937 -2.677 0.432 RESID 66 (I): -2.528 -0.126 0.777 -1.212 -0.367 -0.995 RESID 67 (A): 0.532 0.128 2.524 -0.376 -0.594 -0.292 RESID 68 (A): 0.083 -0.096 0.696 -0.020 -0.333 -0.130 RESID 69 (L): 0.381 0.007 0.187 0.643 1.424 -0.571 RESID 70 (G): -1.164 ----- -0.780 -0.603 ----- 0.160 RESID 71 (Y): 0.308 ----- -1.101 0.291 -0.011 -0.562 RESID 72 (T): -2.167 ----- 0.338 -0.763 -0.040 -0.185 RESID 73 (L): 5.332 -0.192 -1.274 0.044 -2.358 0.041 RESID 74 (A): 2.308 -0.309 0.720 3.001 -1.886 -0.600 RESID 75 (E): -3.229 -0.188 ----- 1.731 -0.140 -0.112 DATA CS_STAT_INFO N RMS: 4.889 ppm Count: 67 Average Difference: -0.845 +/- 4.852 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 51 Average Difference: 0.149 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 1.156 ppm Count: 65 Average Difference: -0.299 +/- 1.125 ppm DATA CS_STAT_INFO CA RMS: 1.300 ppm Count: 69 Average Difference: -0.091 +/- 1.306 ppm DATA CS_STAT_INFO CB RMS: 1.481 ppm Count: 64 Average Difference: 0.009 +/- 1.492 ppm DATA CS_STAT_INFO HN RMS: 0.654 ppm Count: 66 Average Difference: -0.006 +/- 0.659 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 7 (L): N 119.727 119.727 117.456 2.271 RESID 7 (L): HA 4.338 4.338 5.047 -0.709 RESID 7 (L): C 176.410 176.410 176.294 0.116 RESID 7 (L): CA 54.010 54.010 53.976 0.034 RESID 7 (L): CB 43.226 43.226 43.338 -0.112 RESID 7 (L): H 7.919 7.919 8.411 -0.492 RESID 8 (K): N 123.008 123.008 119.558 3.450 RESID 8 (K): HA 4.365 4.365 4.534 -0.169 RESID 8 (K): C 174.512 174.512 174.731 -0.219 RESID 8 (K): CA 54.741 54.741 54.931 -0.190 RESID 8 (K): CB 35.723 35.723 35.273 0.450 RESID 8 (K): H 8.650 8.650 8.710 -0.060 RESID 9 (T): N 120.273 120.273 116.455 3.818 RESID 9 (T): HA 5.372 5.372 4.504 0.868 RESID 9 (T): C 174.170 174.170 174.363 -0.193 RESID 9 (T): CA 61.756 61.756 62.821 -1.065 RESID 9 (T): CB 70.757 70.757 69.507 1.250 RESID 9 (T): H 8.481 8.481 8.346 0.135 RESID 10 (Q): N 126.836 126.836 122.488 4.348 RESID 10 (Q): C 173.651 173.651 173.465 0.186 RESID 10 (Q): CA 54.236 54.236 55.593 -1.357 RESID 10 (Q): CB 34.484 34.484 31.929 2.555 RESID 10 (Q): H 9.295 9.295 8.315 0.980 RESID 11 (Q): N 121.367 121.367 123.358 -1.991 RESID 11 (Q): HA 5.646 5.646 5.423 0.223 RESID 11 (Q): C 176.069 176.069 175.130 0.939 RESID 11 (Q): CA 53.760 53.760 54.237 -0.477 RESID 11 (Q): CB 31.237 31.237 31.997 -0.760 RESID 11 (Q): H 8.425 8.425 8.519 -0.094 RESID 12 (M): N 120.273 120.273 115.752 4.521 RESID 12 (M): C 173.824 173.824 173.907 -0.083 RESID 12 (M): CA 54.598 54.598 54.931 -0.333 RESID 12 (M): CB 37.258 37.258 36.650 0.608 RESID 12 (M): H 9.294 9.294 8.931 0.363 RESID 13 (Q): N 122.461 122.461 118.896 3.565 RESID 13 (Q): C 174.863 174.863 174.580 0.283 RESID 13 (Q): CA 54.753 54.753 55.387 -0.634 RESID 13 (Q): CB 30.243 30.243 31.435 -1.192 RESID 13 (Q): H 8.790 8.790 8.311 0.479 RESID 14 (V): N 126.289 126.289 119.350 6.939 RESID 14 (V): C 176.586 176.586 176.019 0.567 RESID 14 (V): CA 61.255 61.255 60.767 0.488 RESID 14 (V): CB 33.467 33.467 36.244 -2.777 RESID 14 (V): H 8.930 8.930 8.605 0.325 RESID 15 (G): N 117.539 117.539 110.636 6.903 RESID 15 (G): C 173.997 173.997 174.832 -0.835 RESID 15 (G): CA 44.245 44.245 44.964 -0.719 RESID 15 (G): H 9.351 9.351 8.333 1.018 RESID 16 (G): N 107.149 107.149 107.530 -0.381 RESID 16 (G): C 176.067 176.067 174.934 1.133 RESID 16 (G): CA 45.256 45.256 45.058 0.198 RESID 16 (G): H 8.284 8.284 8.740 -0.456 RESID 17 (M): N 118.633 118.633 119.755 -1.122 RESID 17 (M): C 177.102 177.102 176.303 0.799 RESID 17 (M): CA 57.740 57.740 57.619 0.121 RESID 17 (M): CB 34.243 34.243 32.495 1.748 RESID 17 (M): H 8.509 8.509 7.702 0.807 RESID 18 (R): N 126.836 126.836 117.431 9.405 RESID 18 (R): C 175.032 175.032 176.157 -1.125 RESID 18 (R): CA 57.239 57.239 56.271 0.968 RESID 18 (R): CB 32.744 32.744 30.540 2.204 RESID 18 (R): H 10.782 10.782 7.998 2.784 RESID 19 (C): N 114.805 114.805 115.682 -0.877 RESID 19 (C): CA 56.217 56.217 60.141 -3.924 RESID 19 (C): CB 30.413 30.413 25.478 4.935 RESID 19 (C): H 8.425 8.425 8.543 -0.118 RESID 20 (A): CA 51.257 51.257 51.958 -0.701 RESID 20 (A): CB 19.247 19.247 20.047 -0.800 RESID 21 (A): N 118.906 118.906 121.435 -2.529 RESID 21 (A): HA 4.147 4.147 4.462 -0.315 RESID 21 (A): C 180.553 180.553 178.797 1.756 RESID 21 (A): CA 54.756 54.756 52.747 2.009 RESID 21 (A): CB 18.233 18.233 18.717 -0.484 RESID 22 (C): N 121.914 121.914 118.463 3.451 RESID 22 (C): HA 3.821 3.821 4.202 -0.381 RESID 22 (C): C 177.966 177.966 175.911 2.055 RESID 22 (C): CA 64.748 64.748 61.776 2.972 RESID 22 (C): CB 29.245 29.245 26.953 2.292 RESID 22 (C): H 7.640 7.640 8.396 -0.756 RESID 23 (A): N 119.180 119.180 122.485 -3.305 RESID 23 (A): HA 3.603 3.603 4.029 -0.426 RESID 23 (A): C 179.173 179.173 178.844 0.329 RESID 23 (A): CA 55.258 55.258 54.639 0.619 RESID 23 (A): CB 18.741 18.741 18.069 0.672 RESID 23 (A): H 6.629 6.629 8.408 -1.779 RESID 24 (S): N 112.618 112.618 114.787 -2.169 RESID 24 (S): HA 4.147 4.147 4.204 -0.057 RESID 24 (S): C 176.764 176.764 176.630 0.134 RESID 24 (S): CA 61.259 61.259 61.236 0.023 RESID 24 (S): CB 62.754 62.754 63.434 -0.680 RESID 24 (S): H 7.752 7.752 8.276 -0.524 RESID 25 (S): N 116.992 116.992 119.695 -2.703 RESID 25 (S): HA 3.521 3.521 4.132 -0.611 RESID 25 (S): C 177.448 177.448 176.744 0.704 RESID 25 (S): CA 61.870 61.870 61.703 0.167 RESID 25 (S): CB 62.751 62.751 63.217 -0.466 RESID 25 (S): H 7.989 7.989 7.479 0.510 RESID 26 (I): N 122.461 122.461 121.626 0.835 RESID 26 (I): HA 3.330 3.330 3.744 -0.414 RESID 26 (I): C 176.930 176.930 177.153 -0.223 RESID 26 (I): CA 66.255 66.255 65.186 1.069 RESID 26 (I): CB 38.237 38.237 38.039 0.198 RESID 26 (I): H 7.583 7.583 8.388 -0.805 RESID 27 (E): N 116.992 116.992 119.052 -2.060 RESID 27 (E): HA 3.466 3.466 3.975 -0.509 RESID 27 (E): C 178.916 178.916 179.110 -0.194 RESID 27 (E): CA 60.753 60.753 59.071 1.682 RESID 27 (E): CB 29.707 29.707 29.551 0.156 RESID 27 (E): H 8.004 8.004 7.665 0.339 RESID 28 (R): N 114.805 114.805 118.493 -3.688 RESID 28 (R): HA 3.956 3.956 4.130 -0.174 RESID 28 (R): C 179.517 179.517 177.329 2.188 RESID 28 (R): CA 58.752 58.752 58.742 0.010 RESID 28 (R): CB 30.746 30.746 30.481 0.265 RESID 28 (R): H 8.256 8.256 8.294 -0.038 RESID 29 (A): N 118.633 118.633 120.620 -1.987 RESID 29 (A): HA 3.957 3.957 4.389 -0.432 RESID 29 (A): C 181.073 181.073 180.017 1.056 RESID 29 (A): CA 54.749 54.749 53.755 0.994 RESID 29 (A): CB 18.729 18.729 18.721 0.007 RESID 29 (A): H 7.555 7.555 7.451 0.104 RESID 30 (L): N 115.899 115.899 120.764 -4.865 RESID 30 (L): HA 3.984 3.984 4.014 -0.030 RESID 30 (L): C 178.658 178.658 177.403 1.255 RESID 30 (L): CA 57.221 57.221 57.629 -0.408 RESID 30 (L): CB 41.248 41.248 41.945 -0.697 RESID 30 (L): H 7.976 7.976 8.236 -0.260 RESID 31 (E): N 115.899 115.899 113.503 2.396 RESID 31 (E): HA 3.738 3.738 4.155 -0.417 RESID 31 (E): C 177.793 177.793 177.670 0.123 RESID 31 (E): CA 58.727 58.727 57.752 0.975 RESID 31 (E): CB 29.241 29.241 29.300 -0.059 RESID 31 (E): H 8.116 8.116 8.176 -0.060 RESID 32 (R): N 114.258 114.258 118.637 -4.379 RESID 32 (R): HA 4.147 4.147 4.312 -0.165 RESID 32 (R): C 176.757 176.757 177.996 -1.239 RESID 32 (R): CA 56.250 56.250 56.936 -0.686 RESID 32 (R): CB 30.744 30.744 30.585 0.159 RESID 32 (R): H 6.854 6.854 7.995 -1.141 RESID 33 (L): N 123.008 123.008 118.646 4.362 RESID 33 (L): HA 4.202 4.202 4.176 0.026 RESID 33 (L): C 176.412 176.412 176.547 -0.135 RESID 33 (L): CA 54.249 54.249 55.255 -1.006 RESID 33 (L): CB 41.739 41.739 41.209 0.530 RESID 33 (L): H 7.501 7.501 7.644 -0.143 RESID 34 (K): N 127.383 127.383 114.837 12.546 RESID 34 (K): HA 3.874 3.874 3.960 -0.086 RESID 34 (K): C 176.412 176.412 176.908 -0.496 RESID 34 (K): CA 58.242 58.242 57.433 0.809 RESID 34 (K): CB 31.746 31.746 30.891 0.855 RESID 34 (K): H 8.341 8.341 8.003 0.338 RESID 35 (G): N 111.524 111.524 104.867 6.657 RESID 35 (G): C 175.715 175.715 172.838 2.877 RESID 35 (G): CA 45.488 45.488 44.919 0.569 RESID 35 (G): H 8.509 8.509 8.432 0.077 RESID 36 (V): N 122.461 122.461 120.466 1.995 RESID 36 (V): HA 3.874 3.874 4.578 -0.704 RESID 36 (V): C 175.032 175.032 174.989 0.043 RESID 36 (V): CA 63.757 63.757 61.224 2.534 RESID 36 (V): CB 31.250 31.250 32.711 -1.461 RESID 36 (V): H 7.892 7.892 7.636 0.256 RESID 37 (A): N 131.758 131.758 130.970 0.788 RESID 37 (A): HA 4.365 4.365 4.515 -0.150 RESID 37 (A): C 177.619 177.619 177.221 0.398 RESID 37 (A): CA 53.246 53.246 53.057 0.189 RESID 37 (A): CB 20.722 20.722 19.787 0.935 RESID 37 (A): H 9.042 9.042 8.904 0.138 RESID 38 (E): N 114.258 114.258 115.219 -0.961 RESID 38 (E): HA 4.501 4.501 4.522 -0.021 RESID 38 (E): C 173.651 173.651 173.974 -0.323 RESID 38 (E): CA 55.577 55.577 56.436 -0.859 RESID 38 (E): CB 33.666 33.666 33.612 0.054 RESID 38 (E): H 7.555 7.555 7.693 -0.138 RESID 39 (A): N 125.742 125.742 125.015 0.727 RESID 39 (A): HA 5.101 5.101 4.954 0.147 RESID 39 (A): C 175.033 175.033 175.580 -0.547 RESID 39 (A): CA 51.280 51.280 51.980 -0.700 RESID 39 (A): CB 23.237 23.237 22.081 1.156 RESID 39 (A): H 9.014 9.014 8.485 0.529 RESID 40 (S): N 113.711 113.711 115.549 -1.838 RESID 40 (S): HA 4.855 4.855 4.875 -0.020 RESID 40 (S): C 173.824 173.824 173.397 0.427 RESID 40 (S): CA 56.254 56.254 58.338 -2.084 RESID 40 (S): CB 65.255 65.255 66.001 -0.746 RESID 40 (S): H 8.481 8.481 8.920 -0.439 RESID 41 (V): N 129.570 129.570 127.627 1.943 RESID 41 (V): C 175.204 175.204 176.213 -1.009 RESID 41 (V): CA 60.265 60.265 62.465 -2.200 RESID 41 (V): CB 33.743 33.743 31.838 1.905 RESID 41 (V): H 10.164 10.164 9.640 0.524 RESID 42 (T): N 123.008 123.008 125.719 -2.711 RESID 42 (T): HA 4.392 4.392 4.363 0.029 RESID 42 (T): C 175.030 175.030 175.127 -0.097 RESID 42 (T): CA 60.760 60.760 62.478 -1.718 RESID 42 (T): CB 69.255 69.255 68.667 0.588 RESID 42 (T): H 8.453 8.453 8.513 -0.060 RESID 43 (V): N 128.476 128.476 127.805 0.671 RESID 43 (V): HA 3.302 3.302 3.605 -0.303 RESID 43 (V): C 176.067 176.067 177.076 -1.009 RESID 43 (V): CA 63.268 63.268 65.829 -2.561 RESID 43 (V): CB 32.227 32.227 31.732 0.495 RESID 43 (V): H 8.789 8.789 8.561 0.228 RESID 44 (A): N 119.180 119.180 121.489 -2.309 RESID 44 (A): HA 3.984 3.984 4.214 -0.230 RESID 44 (A): C 179.167 179.167 179.414 -0.247 RESID 44 (A): CA 55.225 55.225 55.141 0.084 RESID 44 (A): CB 18.995 18.995 17.719 1.276 RESID 44 (A): H 8.509 8.509 8.042 0.467 RESID 45 (T): N 135.586 135.586 107.826 27.760 RESID 45 (T): HA 4.338 4.338 4.211 0.127 RESID 45 (T): C 176.237 176.237 175.850 0.387 RESID 45 (T): CA 60.254 60.254 62.604 -2.350 RESID 45 (T): CB 70.261 70.261 69.219 1.042 RESID 45 (T): H 6.713 6.713 7.776 -1.063 RESID 46 (G): N 110.977 110.977 112.525 -1.548 RESID 46 (G): C 172.096 172.096 173.005 -0.909 RESID 46 (G): CA 46.225 46.225 45.372 0.853 RESID 46 (G): H 7.835 7.835 8.078 -0.243 RESID 47 (R): N 118.086 118.086 118.977 -0.891 RESID 47 (R): C 175.032 175.032 173.946 1.086 RESID 47 (R): CA 56.250 56.250 54.271 1.979 RESID 47 (R): CB 31.739 31.739 34.475 -2.736 RESID 47 (R): H 7.303 7.303 7.968 -0.665 RESID 48 (L): N 129.023 129.023 119.276 9.747 RESID 48 (L): HA 5.019 5.019 4.968 0.051 RESID 48 (L): C 175.033 175.033 174.527 0.506 RESID 48 (L): CA 53.250 53.250 53.941 -0.691 RESID 48 (L): CB 45.081 45.081 46.868 -1.787 RESID 48 (L): H 8.986 8.986 8.229 0.757 RESID 49 (T): N 123.008 123.008 119.731 3.277 RESID 49 (T): HA 4.964 4.964 5.389 -0.425 RESID 49 (T): C 173.475 173.475 172.738 0.737 RESID 49 (T): CA 61.752 61.752 61.521 0.231 RESID 49 (T): CB 69.756 69.756 71.010 -1.254 RESID 49 (T): H 9.154 9.154 8.774 0.380 RESID 50 (V): N 125.195 125.195 125.588 -0.393 RESID 50 (V): HA 5.182 5.182 4.711 0.471 RESID 50 (V): C 172.614 172.614 173.223 -0.609 RESID 50 (V): CA 58.762 58.762 60.215 -1.453 RESID 50 (V): CB 35.452 35.452 35.650 -0.198 RESID 50 (V): H 9.071 9.071 9.255 -0.184 RESID 51 (T): N 124.648 124.648 123.913 0.735 RESID 51 (T): HA 5.782 5.782 5.201 0.581 RESID 51 (T): C 174.684 174.684 173.668 1.016 RESID 51 (T): CA 61.248 61.248 61.044 0.204 RESID 51 (T): CB 70.265 70.265 69.466 0.799 RESID 51 (T): H 8.930 8.930 8.868 0.062 RESID 52 (Y): N 124.648 124.648 122.718 1.930 RESID 52 (Y): HA 5.291 5.291 4.937 0.354 RESID 52 (Y): C 171.408 171.408 172.755 -1.347 RESID 52 (Y): CA 55.245 55.245 55.979 -0.734 RESID 52 (Y): CB 41.754 41.754 40.651 1.103 RESID 52 (Y): H 9.603 9.603 8.442 1.161 RESID 53 (D): N 119.180 119.180 121.084 -1.904 RESID 53 (D): HA 4.965 4.965 5.456 -0.491 RESID 53 (D): CA 50.009 50.009 50.264 -0.255 RESID 53 (D): CB 41.558 41.558 43.199 -1.641 RESID 53 (D): H 8.481 8.481 8.895 -0.414 RESID 54 (P): HA 5.373 5.373 4.809 0.565 RESID 54 (P): C 178.311 178.311 176.581 1.730 RESID 54 (P): CA 63.263 63.263 64.037 -0.774 RESID 54 (P): CB 32.243 32.243 31.858 0.386 RESID 55 (K): N 116.992 116.992 116.935 0.057 RESID 55 (K): HA 4.120 4.120 4.480 -0.360 RESID 55 (K): C 177.802 177.802 178.131 -0.329 RESID 55 (K): CA 57.726 57.726 57.142 0.584 RESID 55 (K): CB 31.865 31.865 33.261 -1.396 RESID 55 (K): H 8.284 8.284 7.960 0.324 RESID 56 (Q): N 115.352 115.352 119.082 -3.730 RESID 56 (Q): HA 4.311 4.311 4.107 0.204 RESID 56 (Q): C 175.031 175.031 176.949 -1.918 RESID 56 (Q): CA 56.756 56.756 58.280 -1.524 RESID 56 (Q): CB 33.752 33.752 30.015 3.737 RESID 56 (Q): H 7.864 7.864 8.427 -0.563 RESID 57 (V): N 120.273 120.273 110.157 10.116 RESID 57 (V): HA 4.393 4.393 4.554 -0.161 RESID 57 (V): C 170.718 170.718 173.615 -2.897 RESID 57 (V): CA 59.772 59.772 59.617 0.155 RESID 57 (V): CB 34.228 34.228 34.504 -0.276 RESID 57 (V): H 8.172 8.172 7.919 0.253 RESID 58 (S): N 116.992 116.992 113.708 3.284 RESID 58 (S): C 175.377 175.377 175.348 0.029 RESID 58 (S): CA 55.251 55.251 57.568 -2.317 RESID 58 (S): CB 66.750 66.750 66.326 0.423 RESID 58 (S): H 7.611 7.611 8.225 -0.614 RESID 59 (E): N 120.820 120.820 121.031 -0.211 RESID 59 (E): HA 3.358 3.358 3.808 -0.450 RESID 59 (E): C 178.308 178.308 178.101 0.207 RESID 59 (E): CA 59.743 59.743 58.877 0.866 RESID 59 (E): CB 29.240 29.240 28.821 0.419 RESID 59 (E): H 8.930 8.930 8.872 0.058 RESID 60 (I): N 118.086 118.086 120.604 -2.518 RESID 60 (I): HA 3.738 3.738 3.689 0.049 RESID 60 (I): C 177.448 177.448 178.266 -0.818 RESID 60 (I): CA 63.749 63.749 63.883 -0.134 RESID 60 (I): CB 37.515 37.515 36.681 0.834 RESID 60 (I): H 7.583 7.583 7.549 0.034 RESID 61 (T): N 119.727 119.727 115.052 4.675 RESID 61 (T): HA 3.766 3.766 3.974 -0.208 RESID 61 (T): C 177.104 177.104 176.687 0.417 RESID 61 (T): CA 66.264 66.264 67.514 -1.250 RESID 61 (T): CB 68.245 68.245 68.428 -0.183 RESID 61 (T): H 7.471 7.471 7.804 -0.333 RESID 62 (I): N 121.367 121.367 120.904 0.463 RESID 62 (I): HA 3.031 3.031 3.914 -0.883 RESID 62 (I): C 176.756 176.756 176.415 0.341 RESID 62 (I): CA 65.760 65.760 62.347 3.413 RESID 62 (I): CB 38.251 38.251 37.663 0.588 RESID 62 (I): H 7.259 7.259 7.312 -0.053 RESID 63 (Q): N 117.539 117.539 121.558 -4.019 RESID 63 (Q): HA 3.602 3.602 3.782 -0.180 RESID 63 (Q): C 179.172 179.172 178.152 1.020 RESID 63 (Q): CA 59.755 59.755 59.919 -0.164 RESID 63 (Q): CB 27.734 27.734 28.648 -0.915 RESID 63 (Q): H 7.976 7.976 8.652 -0.676 RESID 64 (E): N 119.180 119.180 118.692 0.488 RESID 64 (E): HA 3.874 3.874 3.930 -0.056 RESID 64 (E): C 179.866 179.866 179.084 0.782 RESID 64 (E): CA 59.259 59.259 59.419 -0.160 RESID 64 (E): CB 29.700 29.700 29.376 0.324 RESID 64 (E): H 8.622 8.622 8.001 0.621 RESID 65 (R): N 119.727 119.727 119.627 0.100 RESID 65 (R): HA 4.093 4.093 4.187 -0.094 RESID 65 (R): C 178.310 178.310 178.866 -0.556 RESID 65 (R): CA 57.256 57.256 58.019 -0.763 RESID 65 (R): CB 28.748 28.748 29.609 -0.861 RESID 65 (R): H 7.891 7.891 7.511 0.380 RESID 66 (I): N 118.086 118.086 119.914 -1.828 RESID 66 (I): HA 3.547 3.547 3.791 -0.244 RESID 66 (I): C 178.311 178.311 177.576 0.735 RESID 66 (I): CA 64.745 64.745 65.193 -0.448 RESID 66 (I): CB 37.681 37.681 37.834 -0.153 RESID 66 (I): H 7.443 7.443 8.298 -0.855 RESID 67 (A): N 121.914 121.914 122.324 -0.410 RESID 67 (A): HA 4.529 4.529 4.417 0.112 RESID 67 (A): C 182.626 182.626 179.204 3.422 RESID 67 (A): CA 54.250 54.250 54.590 -0.340 RESID 67 (A): CB 17.735 17.735 18.552 -0.817 RESID 67 (A): H 8.116 8.116 8.238 -0.122 RESID 68 (A): N 121.367 121.367 120.615 0.752 RESID 68 (A): HA 4.012 4.012 4.187 -0.175 RESID 68 (A): C 179.690 179.690 179.266 0.424 RESID 68 (A): CA 54.259 54.259 54.334 -0.075 RESID 68 (A): CB 18.221 18.221 18.641 -0.420 RESID 68 (A): H 7.948 7.948 7.857 0.091 RESID 69 (L): N 116.445 116.445 116.336 0.109 RESID 69 (L): HA 4.147 4.147 4.204 -0.057 RESID 69 (L): C 176.931 176.931 177.187 -0.256 RESID 69 (L): CA 55.245 55.245 54.711 0.534 RESID 69 (L): CB 43.241 43.241 40.772 2.469 RESID 69 (L): H 7.247 7.247 7.581 -0.334 RESID 70 (G): N 103.867 103.867 105.017 -1.150 RESID 70 (G): C 173.651 173.651 174.307 -0.656 RESID 70 (G): CA 44.472 44.472 44.514 -0.042 RESID 70 (G): H 7.668 7.668 7.636 0.032 RESID 71 (Y): N 119.180 119.180 121.100 -1.920 RESID 71 (Y): C 174.513 174.513 175.017 -0.504 RESID 71 (Y): CA 57.020 57.020 57.379 -0.359 RESID 71 (Y): CB 39.502 39.502 39.252 0.250 RESID 71 (Y): H 6.798 6.798 7.950 -1.152 RESID 72 (T): N 109.883 109.883 109.772 0.111 RESID 72 (T): C 173.998 173.998 173.288 0.710 RESID 72 (T): CA 60.249 60.249 61.150 -0.901 RESID 72 (T): CB 71.254 71.254 71.145 0.109 RESID 72 (T): H 8.144 8.144 8.247 -0.103 RESID 73 (L): N 122.461 122.461 118.430 4.031 RESID 73 (L): HA 5.046 5.046 4.974 0.072 RESID 73 (L): C 174.168 174.168 175.689 -1.521 RESID 73 (L): CA 53.252 53.252 52.969 0.283 RESID 73 (L): CB 43.743 43.743 45.313 -1.570 RESID 73 (L): H 8.397 8.397 8.325 0.072 RESID 74 (A): N 125.195 125.195 122.848 2.347 RESID 74 (A): HA 4.338 4.338 4.666 -0.328 RESID 74 (A): C 176.931 176.931 175.752 1.179 RESID 74 (A): CA 55.254 55.254 52.255 2.999 RESID 74 (A): CB 18.225 18.225 20.300 -2.075 RESID 74 (A): H 8.200 8.200 8.856 -0.656 RESID 75 (E): N 120.820 120.820 124.816 -3.996 RESID 75 (E): HA 4.474 4.474 4.628 -0.153 RESID 75 (E): CA 54.458 54.458 52.281 2.177 RESID 75 (E): CB 29.591 29.591 30.489 -0.898 RESID 75 (E): H 8.397 8.397 8.529 -0.132 N HA C CA CB H RESID 8 (K): 3.450 -0.169 -0.219 -0.190 0.450 -0.060 RESID 9 (T): 3.818 0.868 -0.193 -1.065 1.250 0.135 RESID 10 (Q): 4.348 ----- 0.186 -1.357 2.555 0.980 RESID 11 (Q): -1.991 0.223 0.939 -0.477 -0.760 -0.094 RESID 12 (M): 4.521 ----- -0.083 -0.333 0.608 0.363 RESID 13 (Q): 3.565 ----- 0.283 -0.634 -1.192 0.479 RESID 14 (V): 6.939 ----- 0.567 0.488 -2.777 0.325 RESID 15 (G): 6.903 ----- -0.835 -0.719 ----- 1.018 RESID 16 (G): -0.381 ----- 1.133 0.198 ----- -0.456 RESID 17 (M): -1.122 ----- 0.799 0.121 1.748 0.807 RESID 18 (R): 9.405 ----- -1.125 0.968 2.204 2.784 RESID 19 (C): -0.877 ----- ----- -3.924 4.935 -0.118 RESID 20 (A): ----- ----- ----- -0.701 -0.800 ----- RESID 21 (A): -2.529 -0.315 1.756 2.009 -0.484 ----- RESID 22 (C): 3.451 -0.381 2.055 2.972 2.292 -0.756 RESID 23 (A): -3.305 -0.426 0.329 0.619 0.672 -1.779 RESID 24 (S): -2.169 -0.057 0.134 0.023 -0.680 -0.524 RESID 25 (S): -2.703 -0.611 0.704 0.167 -0.466 0.510 RESID 26 (I): 0.835 -0.414 -0.223 1.069 0.198 -0.805 RESID 27 (E): -2.060 -0.509 -0.194 1.682 0.156 0.339 RESID 28 (R): -3.688 -0.174 2.188 0.010 0.265 -0.038 RESID 29 (A): -1.987 -0.432 1.056 0.994 0.007 0.104 RESID 30 (L): -4.865 -0.030 1.255 -0.408 -0.697 -0.260 RESID 31 (E): 2.396 -0.417 0.123 0.975 -0.059 -0.060 RESID 32 (R): -4.379 -0.165 -1.239 -0.686 0.159 -1.141 RESID 33 (L): 4.362 0.026 -0.135 -1.006 0.530 -0.143 RESID 34 (K): 12.546 -0.086 -0.496 0.809 0.855 0.338 RESID 35 (G): 6.657 ----- 2.877 0.569 ----- 0.077 RESID 36 (V): 1.995 -0.704 0.043 2.534 -1.461 0.256 RESID 37 (A): 0.788 -0.150 0.398 0.189 0.935 0.138 RESID 38 (E): -0.961 -0.021 -0.323 -0.859 0.054 -0.138 RESID 39 (A): 0.727 0.147 -0.547 -0.700 1.156 0.529 RESID 40 (S): -1.838 -0.020 0.427 -2.084 -0.746 -0.439 RESID 41 (V): 1.943 ----- -1.009 -2.200 1.905 0.524 RESID 42 (T): -2.711 0.029 -0.097 -1.718 0.588 -0.060 RESID 43 (V): 0.671 -0.303 -1.009 -2.561 0.495 0.228 RESID 44 (A): -2.309 -0.230 -0.247 0.084 1.276 0.467 RESID 45 (T): 27.760 0.127 0.387 -2.350 1.042 -1.063 RESID 46 (G): -1.548 ----- -0.909 0.853 ----- -0.243 RESID 47 (R): -0.891 ----- 1.086 1.979 -2.736 -0.665 RESID 48 (L): 9.747 0.051 0.506 -0.691 -1.787 0.757 RESID 49 (T): 3.277 -0.425 0.737 0.231 -1.254 0.380 RESID 50 (V): -0.393 0.471 -0.609 -1.453 -0.198 -0.184 RESID 51 (T): 0.735 0.581 1.016 0.204 0.799 0.062 RESID 52 (Y): 1.930 0.354 -1.347 -0.734 1.103 1.161 RESID 53 (D): -1.904 -0.491 ----- -0.255 -1.641 -0.414 RESID 54 (P): ----- 0.565 1.730 -0.774 0.386 ----- RESID 55 (K): 0.057 -0.360 -0.329 0.584 -1.396 0.324 RESID 56 (Q): -3.730 0.204 -1.918 -1.524 3.737 -0.563 RESID 57 (V): 10.116 -0.161 -2.897 0.155 -0.276 0.253 RESID 58 (S): 3.284 ----- 0.029 -2.317 0.423 -0.614 RESID 59 (E): -0.211 -0.450 0.207 0.866 0.419 0.058 RESID 60 (I): -2.518 0.049 -0.818 -0.134 0.834 0.034 RESID 61 (T): 4.675 -0.208 0.417 -1.250 -0.183 -0.333 RESID 62 (I): 0.463 -0.883 0.341 3.413 0.588 -0.053 RESID 63 (Q): -4.019 -0.180 1.020 -0.164 -0.915 -0.676 RESID 64 (E): 0.488 -0.056 0.782 -0.160 0.324 0.621 RESID 65 (R): 0.100 -0.094 -0.556 -0.763 -0.861 0.380 RESID 66 (I): -1.828 -0.244 0.735 -0.448 -0.153 -0.855 RESID 67 (A): -0.410 0.112 3.422 -0.340 -0.817 -0.122 RESID 68 (A): 0.752 -0.175 0.424 -0.075 -0.420 0.091 RESID 69 (L): 0.109 -0.057 -0.256 0.534 2.469 -0.334 RESID 70 (G): -1.150 ----- -0.656 -0.042 ----- 0.032 RESID 71 (Y): -1.920 ----- -0.504 -0.359 0.250 -1.152 RESID 72 (T): 0.111 ----- 0.710 -0.901 0.109 -0.103 RESID 73 (L): 4.031 0.072 -1.521 0.283 -1.570 0.072 RESID 74 (A): 2.347 -0.328 1.179 2.999 -2.075 -0.656 RESID 75 (E): -3.996 -0.153 ----- 2.177 -0.898 -0.132 DATA CS_STAT_INFO N RMS: 5.096 ppm Count: 67 Average Difference: -1.301 +/- 4.964 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 51 Average Difference: 0.132 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.077 ppm Count: 65 Average Difference: -0.182 +/- 1.070 ppm DATA CS_STAT_INFO CA RMS: 1.328 ppm Count: 69 Average Difference: 0.081 +/- 1.335 ppm DATA CS_STAT_INFO CB RMS: 1.381 ppm Count: 64 Average Difference: -0.162 +/- 1.383 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 66 Average Difference: 0.014 +/- 0.651 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 7 (L): N 119.727 119.727 117.488 2.239 RESID 7 (L): HA 4.338 4.338 4.431 -0.093 RESID 7 (L): C 176.410 176.410 176.139 0.271 RESID 7 (L): CA 54.010 54.010 55.168 -1.158 RESID 7 (L): CB 43.226 43.226 41.856 1.370 RESID 7 (L): H 7.919 7.919 8.354 -0.435 RESID 8 (K): N 123.008 123.008 121.389 1.619 RESID 8 (K): HA 4.365 4.365 4.621 -0.256 RESID 8 (K): C 174.512 174.512 174.687 -0.175 RESID 8 (K): CA 54.741 54.741 54.371 0.370 RESID 8 (K): CB 35.723 35.723 34.758 0.965 RESID 8 (K): H 8.650 8.650 8.473 0.177 RESID 9 (T): N 120.273 120.273 116.197 4.076 RESID 9 (T): HA 5.372 5.372 4.783 0.589 RESID 9 (T): C 174.170 174.170 174.215 -0.045 RESID 9 (T): CA 61.756 61.756 61.602 0.154 RESID 9 (T): CB 70.757 70.757 69.814 0.943 RESID 9 (T): H 8.481 8.481 8.301 0.180 RESID 10 (Q): N 126.836 126.836 124.793 2.043 RESID 10 (Q): C 173.651 173.651 173.440 0.211 RESID 10 (Q): CA 54.236 54.236 55.531 -1.295 RESID 10 (Q): CB 34.484 34.484 32.268 2.216 RESID 10 (Q): H 9.295 9.295 8.292 1.003 RESID 11 (Q): N 121.367 121.367 123.803 -2.436 RESID 11 (Q): HA 5.646 5.646 5.365 0.281 RESID 11 (Q): C 176.069 176.069 175.589 0.480 RESID 11 (Q): CA 53.760 53.760 55.000 -1.240 RESID 11 (Q): CB 31.237 31.237 31.318 -0.081 RESID 11 (Q): H 8.425 8.425 8.568 -0.143 RESID 12 (M): N 120.273 120.273 115.862 4.411 RESID 12 (M): C 173.824 173.824 173.536 0.288 RESID 12 (M): CA 54.598 54.598 55.032 -0.434 RESID 12 (M): CB 37.258 37.258 36.001 1.257 RESID 12 (M): H 9.294 9.294 9.046 0.248 RESID 13 (Q): N 122.461 122.461 118.985 3.476 RESID 13 (Q): C 174.863 174.863 174.975 -0.112 RESID 13 (Q): CA 54.753 54.753 54.077 0.676 RESID 13 (Q): CB 30.243 30.243 31.032 -0.789 RESID 13 (Q): H 8.790 8.790 8.839 -0.049 RESID 14 (V): N 126.289 126.289 119.181 7.108 RESID 14 (V): C 176.586 176.586 175.311 1.275 RESID 14 (V): CA 61.255 61.255 60.966 0.289 RESID 14 (V): CB 33.467 33.467 33.783 -0.316 RESID 14 (V): H 8.930 8.930 8.822 0.108 RESID 15 (G): N 117.539 117.539 115.386 2.153 RESID 15 (G): C 173.997 173.997 173.935 0.062 RESID 15 (G): CA 44.245 44.245 46.845 -2.600 RESID 15 (G): H 9.351 9.351 8.595 0.756 RESID 16 (G): N 107.149 107.149 107.449 -0.300 RESID 16 (G): C 176.067 176.067 173.841 2.226 RESID 16 (G): CA 45.256 45.256 43.923 1.333 RESID 16 (G): H 8.284 8.284 8.006 0.278 RESID 17 (M): N 118.633 118.633 119.832 -1.199 RESID 17 (M): C 177.102 177.102 176.669 0.433 RESID 17 (M): CA 57.740 57.740 56.654 1.086 RESID 17 (M): CB 34.243 34.243 32.168 2.075 RESID 17 (M): H 8.509 8.509 7.142 1.367 RESID 18 (R): N 126.836 126.836 119.779 7.057 RESID 18 (R): C 175.032 175.032 175.820 -0.788 RESID 18 (R): CA 57.239 57.239 58.051 -0.812 RESID 18 (R): CB 32.744 32.744 27.887 4.857 RESID 18 (R): H 10.782 10.782 8.873 1.909 RESID 19 (C): N 114.805 114.805 116.266 -1.461 RESID 19 (C): CA 56.217 56.217 59.234 -3.017 RESID 19 (C): CB 30.413 30.413 29.796 0.618 RESID 19 (C): H 8.425 8.425 7.769 0.656 RESID 20 (A): CA 51.257 51.257 51.548 -0.291 RESID 20 (A): CB 19.247 19.247 20.419 -1.172 RESID 21 (A): N 118.906 118.906 120.765 -1.859 RESID 21 (A): HA 4.147 4.147 4.454 -0.307 RESID 21 (A): C 180.553 180.553 179.287 1.266 RESID 21 (A): CA 54.756 54.756 53.099 1.657 RESID 21 (A): CB 18.233 18.233 17.930 0.303 RESID 22 (C): N 121.914 121.914 118.005 3.909 RESID 22 (C): HA 3.821 3.821 4.030 -0.209 RESID 22 (C): C 177.966 177.966 176.274 1.692 RESID 22 (C): CA 64.748 64.748 62.235 2.513 RESID 22 (C): CB 29.245 29.245 26.228 3.017 RESID 22 (C): H 7.640 7.640 8.507 -0.867 RESID 23 (A): N 119.180 119.180 122.054 -2.874 RESID 23 (A): HA 3.603 3.603 3.926 -0.323 RESID 23 (A): C 179.173 179.173 179.050 0.123 RESID 23 (A): CA 55.258 55.258 54.883 0.376 RESID 23 (A): CB 18.741 18.741 18.331 0.410 RESID 23 (A): H 6.629 6.629 8.769 -2.140 RESID 24 (S): N 112.618 112.618 112.414 0.204 RESID 24 (S): HA 4.147 4.147 4.424 -0.277 RESID 24 (S): C 176.764 176.764 176.831 -0.067 RESID 24 (S): CA 61.259 61.259 60.818 0.441 RESID 24 (S): CB 62.754 62.754 63.902 -1.148 RESID 24 (S): H 7.752 7.752 8.236 -0.484 RESID 25 (S): N 116.992 116.992 120.121 -3.129 RESID 25 (S): HA 3.521 3.521 4.222 -0.701 RESID 25 (S): C 177.448 177.448 176.461 0.987 RESID 25 (S): CA 61.870 61.870 61.694 0.175 RESID 25 (S): CB 62.751 62.751 62.992 -0.241 RESID 25 (S): H 7.989 7.989 7.995 -0.006 RESID 26 (I): N 122.461 122.461 122.662 -0.201 RESID 26 (I): HA 3.330 3.330 3.805 -0.475 RESID 26 (I): C 176.930 176.930 177.331 -0.401 RESID 26 (I): CA 66.255 66.255 65.681 0.574 RESID 26 (I): CB 38.237 38.237 38.119 0.118 RESID 26 (I): H 7.583 7.583 8.656 -1.073 RESID 27 (E): N 116.992 116.992 118.970 -1.978 RESID 27 (E): HA 3.466 3.466 4.017 -0.551 RESID 27 (E): C 178.916 178.916 178.619 0.297 RESID 27 (E): CA 60.753 60.753 58.755 1.998 RESID 27 (E): CB 29.707 29.707 29.674 0.033 RESID 27 (E): H 8.004 8.004 7.775 0.229 RESID 28 (R): N 114.805 114.805 118.092 -3.287 RESID 28 (R): HA 3.956 3.956 4.199 -0.243 RESID 28 (R): C 179.517 179.517 176.957 2.560 RESID 28 (R): CA 58.752 58.752 58.124 0.628 RESID 28 (R): CB 30.746 30.746 30.310 0.436 RESID 28 (R): H 8.256 8.256 8.313 -0.057 RESID 29 (A): N 118.633 118.633 121.750 -3.117 RESID 29 (A): HA 3.957 3.957 4.424 -0.467 RESID 29 (A): C 181.073 181.073 179.058 2.015 RESID 29 (A): CA 54.749 54.749 53.014 1.736 RESID 29 (A): CB 18.729 18.729 19.637 -0.908 RESID 29 (A): H 7.555 7.555 7.672 -0.117 RESID 30 (L): N 115.899 115.899 121.457 -5.558 RESID 30 (L): HA 3.984 3.984 4.073 -0.089 RESID 30 (L): C 178.658 178.658 178.265 0.393 RESID 30 (L): CA 57.221 57.221 57.850 -0.629 RESID 30 (L): CB 41.248 41.248 42.055 -0.807 RESID 30 (L): H 7.976 7.976 8.493 -0.517 RESID 31 (E): N 115.899 115.899 115.081 0.818 RESID 31 (E): HA 3.738 3.738 4.123 -0.385 RESID 31 (E): C 177.793 177.793 177.640 0.153 RESID 31 (E): CA 58.727 58.727 58.364 0.364 RESID 31 (E): CB 29.241 29.241 29.536 -0.295 RESID 31 (E): H 8.116 8.116 7.895 0.221 RESID 32 (R): N 114.258 114.258 117.806 -3.548 RESID 32 (R): HA 4.147 4.147 4.430 -0.283 RESID 32 (R): C 176.757 176.757 177.071 -0.314 RESID 32 (R): CA 56.250 56.250 56.108 0.142 RESID 32 (R): CB 30.744 30.744 31.467 -0.723 RESID 32 (R): H 6.854 6.854 7.616 -0.762 RESID 33 (L): N 123.008 123.008 123.106 -0.098 RESID 33 (L): HA 4.202 4.202 4.176 0.026 RESID 33 (L): C 176.412 176.412 176.915 -0.503 RESID 33 (L): CA 54.249 54.249 55.020 -0.771 RESID 33 (L): CB 41.739 41.739 42.129 -0.390 RESID 33 (L): H 7.501 7.501 7.485 0.016 RESID 34 (K): N 127.383 127.383 124.816 2.567 RESID 34 (K): HA 3.874 3.874 4.010 -0.136 RESID 34 (K): C 176.412 176.412 177.390 -0.978 RESID 34 (K): CA 58.242 58.242 58.189 0.053 RESID 34 (K): CB 31.746 31.746 31.948 -0.202 RESID 34 (K): H 8.341 8.341 8.725 -0.384 RESID 35 (G): N 111.524 111.524 110.785 0.739 RESID 35 (G): C 175.715 175.715 173.676 2.039 RESID 35 (G): CA 45.488 45.488 44.860 0.628 RESID 35 (G): H 8.509 8.509 8.515 -0.006 RESID 36 (V): N 122.461 122.461 120.008 2.453 RESID 36 (V): HA 3.874 3.874 4.419 -0.545 RESID 36 (V): C 175.032 175.032 174.749 0.283 RESID 36 (V): CA 63.757 63.757 62.192 1.565 RESID 36 (V): CB 31.250 31.250 32.446 -1.196 RESID 36 (V): H 7.892 7.892 7.953 -0.061 RESID 37 (A): N 131.758 131.758 130.230 1.528 RESID 37 (A): HA 4.365 4.365 4.628 -0.263 RESID 37 (A): C 177.619 177.619 176.797 0.822 RESID 37 (A): CA 53.246 53.246 52.159 1.087 RESID 37 (A): CB 20.722 20.722 21.615 -0.893 RESID 37 (A): H 9.042 9.042 8.996 0.046 RESID 38 (E): N 114.258 114.258 118.081 -3.823 RESID 38 (E): HA 4.501 4.501 4.535 -0.034 RESID 38 (E): C 173.651 173.651 173.767 -0.116 RESID 38 (E): CA 55.577 55.577 56.666 -1.089 RESID 38 (E): CB 33.666 33.666 32.458 1.208 RESID 38 (E): H 7.555 7.555 7.664 -0.109 RESID 39 (A): N 125.742 125.742 126.203 -0.461 RESID 39 (A): HA 5.101 5.101 5.102 -0.001 RESID 39 (A): C 175.033 175.033 175.644 -0.611 RESID 39 (A): CA 51.280 51.280 51.594 -0.314 RESID 39 (A): CB 23.237 23.237 22.105 1.133 RESID 39 (A): H 9.014 9.014 8.482 0.532 RESID 40 (S): N 113.711 113.711 117.700 -3.989 RESID 40 (S): HA 4.855 4.855 5.164 -0.309 RESID 40 (S): C 173.824 173.824 173.740 0.084 RESID 40 (S): CA 56.254 56.254 57.711 -1.457 RESID 40 (S): CB 65.255 65.255 66.477 -1.222 RESID 40 (S): H 8.481 8.481 8.798 -0.317 RESID 41 (V): N 129.570 129.570 121.617 7.953 RESID 41 (V): C 175.204 175.204 175.514 -0.310 RESID 41 (V): CA 60.265 60.265 60.477 -0.212 RESID 41 (V): CB 33.743 33.743 32.205 1.538 RESID 41 (V): H 10.164 10.164 9.366 0.798 RESID 42 (T): N 123.008 123.008 120.398 2.610 RESID 42 (T): HA 4.392 4.392 4.704 -0.312 RESID 42 (T): C 175.030 175.030 174.924 0.106 RESID 42 (T): CA 60.760 60.760 61.420 -0.660 RESID 42 (T): CB 69.255 69.255 70.034 -0.779 RESID 42 (T): H 8.453 8.453 8.281 0.172 RESID 43 (V): N 128.476 128.476 127.169 1.307 RESID 43 (V): HA 3.302 3.302 3.753 -0.451 RESID 43 (V): C 176.067 176.067 176.446 -0.379 RESID 43 (V): CA 63.268 63.268 64.438 -1.169 RESID 43 (V): CB 32.227 32.227 31.909 0.318 RESID 43 (V): H 8.789 8.789 8.720 0.069 RESID 44 (A): N 119.180 119.180 122.043 -2.863 RESID 44 (A): HA 3.984 3.984 4.223 -0.239 RESID 44 (A): C 179.167 179.167 178.655 0.512 RESID 44 (A): CA 55.225 55.225 54.381 0.844 RESID 44 (A): CB 18.995 18.995 18.618 0.377 RESID 44 (A): H 8.509 8.509 7.988 0.521 RESID 45 (T): N 135.586 135.586 105.442 30.144 RESID 45 (T): HA 4.338 4.338 4.395 -0.057 RESID 45 (T): C 176.237 176.237 175.336 0.901 RESID 45 (T): CA 60.254 60.254 61.049 -0.795 RESID 45 (T): CB 70.261 70.261 70.455 -0.194 RESID 45 (T): H 6.713 6.713 7.524 -0.811 RESID 46 (G): N 110.977 110.977 111.991 -1.014 RESID 46 (G): C 172.096 172.096 172.981 -0.885 RESID 46 (G): CA 46.225 46.225 45.398 0.827 RESID 46 (G): H 7.835 7.835 8.002 -0.167 RESID 47 (R): N 118.086 118.086 117.716 0.370 RESID 47 (R): C 175.032 175.032 173.225 1.807 RESID 47 (R): CA 56.250 56.250 54.746 1.504 RESID 47 (R): CB 31.739 31.739 33.056 -1.317 RESID 47 (R): H 7.303 7.303 8.098 -0.795 RESID 48 (L): N 129.023 129.023 119.889 9.134 RESID 48 (L): HA 5.019 5.019 4.876 0.143 RESID 48 (L): C 175.033 175.033 174.761 0.272 RESID 48 (L): CA 53.250 53.250 54.139 -0.888 RESID 48 (L): CB 45.081 45.081 46.820 -1.739 RESID 48 (L): H 8.986 8.986 8.826 0.160 RESID 49 (T): N 123.008 123.008 118.919 4.089 RESID 49 (T): HA 4.964 4.964 5.347 -0.383 RESID 49 (T): C 173.475 173.475 172.661 0.814 RESID 49 (T): CA 61.752 61.752 61.608 0.144 RESID 49 (T): CB 69.756 69.756 71.307 -1.551 RESID 49 (T): H 9.154 9.154 8.426 0.728 RESID 50 (V): N 125.195 125.195 126.022 -0.827 RESID 50 (V): HA 5.182 5.182 4.809 0.373 RESID 50 (V): C 172.614 172.614 173.427 -0.813 RESID 50 (V): CA 58.762 58.762 60.506 -1.744 RESID 50 (V): CB 35.452 35.452 36.631 -1.179 RESID 50 (V): H 9.071 9.071 9.191 -0.120 RESID 51 (T): N 124.648 124.648 125.214 -0.566 RESID 51 (T): HA 5.782 5.782 5.147 0.635 RESID 51 (T): C 174.684 174.684 173.076 1.608 RESID 51 (T): CA 61.248 61.248 60.934 0.314 RESID 51 (T): CB 70.265 70.265 69.578 0.687 RESID 51 (T): H 8.930 8.930 8.969 -0.039 RESID 52 (Y): N 124.648 124.648 123.800 0.848 RESID 52 (Y): HA 5.291 5.291 5.290 0.001 RESID 52 (Y): C 171.408 171.408 173.015 -1.607 RESID 52 (Y): CA 55.245 55.245 55.453 -0.208 RESID 52 (Y): CB 41.754 41.754 40.865 0.889 RESID 52 (Y): H 9.603 9.603 8.327 1.276 RESID 53 (D): N 119.180 119.180 120.902 -1.722 RESID 53 (D): HA 4.965 4.965 5.368 -0.403 RESID 53 (D): CA 50.009 50.009 50.276 -0.268 RESID 53 (D): CB 41.558 41.558 43.258 -1.700 RESID 53 (D): H 8.481 8.481 8.546 -0.064 RESID 54 (P): HA 5.373 5.373 5.062 0.311 RESID 54 (P): C 178.311 178.311 176.266 2.045 RESID 54 (P): CA 63.263 63.263 63.686 -0.423 RESID 54 (P): CB 32.243 32.243 31.550 0.693 RESID 55 (K): N 116.992 116.992 118.483 -1.491 RESID 55 (K): HA 4.120 4.120 4.396 -0.276 RESID 55 (K): C 177.802 177.802 177.854 -0.052 RESID 55 (K): CA 57.726 57.726 56.763 0.963 RESID 55 (K): CB 31.865 31.865 34.022 -2.157 RESID 55 (K): H 8.284 8.284 7.871 0.413 RESID 56 (Q): N 115.352 115.352 118.905 -3.553 RESID 56 (Q): HA 4.311 4.311 4.183 0.128 RESID 56 (Q): C 175.031 175.031 176.715 -1.684 RESID 56 (Q): CA 56.756 56.756 58.237 -1.482 RESID 56 (Q): CB 33.752 33.752 29.713 4.039 RESID 56 (Q): H 7.864 7.864 8.697 -0.833 RESID 57 (V): N 120.273 120.273 112.551 7.722 RESID 57 (V): HA 4.393 4.393 4.507 -0.114 RESID 57 (V): C 170.718 170.718 173.745 -3.027 RESID 57 (V): CA 59.772 59.772 59.508 0.264 RESID 57 (V): CB 34.228 34.228 34.714 -0.486 RESID 57 (V): H 8.172 8.172 8.013 0.159 RESID 58 (S): N 116.992 116.992 113.466 3.526 RESID 58 (S): C 175.377 175.377 175.408 -0.031 RESID 58 (S): CA 55.251 55.251 56.906 -1.655 RESID 58 (S): CB 66.750 66.750 66.084 0.666 RESID 58 (S): H 7.611 7.611 8.135 -0.524 RESID 59 (E): N 120.820 120.820 121.373 -0.553 RESID 59 (E): HA 3.358 3.358 3.931 -0.573 RESID 59 (E): C 178.308 178.308 178.010 0.298 RESID 59 (E): CA 59.743 59.743 58.693 1.050 RESID 59 (E): CB 29.240 29.240 28.841 0.399 RESID 59 (E): H 8.930 8.930 8.862 0.068 RESID 60 (I): N 118.086 118.086 120.949 -2.863 RESID 60 (I): HA 3.738 3.738 3.676 0.062 RESID 60 (I): C 177.448 177.448 178.215 -0.767 RESID 60 (I): CA 63.749 63.749 64.088 -0.339 RESID 60 (I): CB 37.515 37.515 37.294 0.221 RESID 60 (I): H 7.583 7.583 7.711 -0.128 RESID 61 (T): N 119.727 119.727 114.971 4.756 RESID 61 (T): HA 3.766 3.766 3.958 -0.192 RESID 61 (T): C 177.104 177.104 176.163 0.941 RESID 61 (T): CA 66.264 66.264 66.727 -0.463 RESID 61 (T): CB 68.245 68.245 68.623 -0.378 RESID 61 (T): H 7.471 7.471 7.879 -0.408 RESID 62 (I): N 121.367 121.367 120.370 0.997 RESID 62 (I): HA 3.031 3.031 4.079 -1.048 RESID 62 (I): C 176.756 176.756 176.891 -0.135 RESID 62 (I): CA 65.760 65.760 62.205 3.555 RESID 62 (I): CB 38.251 38.251 38.298 -0.047 RESID 62 (I): H 7.259 7.259 7.433 -0.174 RESID 63 (Q): N 117.539 117.539 119.890 -2.351 RESID 63 (Q): HA 3.602 3.602 3.826 -0.224 RESID 63 (Q): C 179.172 179.172 178.578 0.594 RESID 63 (Q): CA 59.755 59.755 59.449 0.306 RESID 63 (Q): CB 27.734 27.734 28.212 -0.478 RESID 63 (Q): H 7.976 7.976 8.725 -0.749 RESID 64 (E): N 119.180 119.180 116.569 2.611 RESID 64 (E): HA 3.874 3.874 4.046 -0.172 RESID 64 (E): C 179.866 179.866 178.876 0.990 RESID 64 (E): CA 59.259 59.259 58.733 0.526 RESID 64 (E): CB 29.700 29.700 29.090 0.610 RESID 64 (E): H 8.622 8.622 7.821 0.801 RESID 65 (R): N 119.727 119.727 120.992 -1.265 RESID 65 (R): HA 4.093 4.093 4.142 -0.049 RESID 65 (R): C 178.310 178.310 178.643 -0.333 RESID 65 (R): CA 57.256 57.256 58.813 -1.557 RESID 65 (R): CB 28.748 28.748 29.765 -1.017 RESID 65 (R): H 7.891 7.891 7.524 0.367 RESID 66 (I): N 118.086 118.086 119.245 -1.159 RESID 66 (I): HA 3.547 3.547 3.773 -0.226 RESID 66 (I): C 178.311 178.311 177.659 0.652 RESID 66 (I): CA 64.745 64.745 64.791 -0.046 RESID 66 (I): CB 37.681 37.681 37.785 -0.104 RESID 66 (I): H 7.443 7.443 7.689 -0.246 RESID 67 (A): N 121.914 121.914 122.384 -0.470 RESID 67 (A): HA 4.529 4.529 4.568 -0.039 RESID 67 (A): C 182.626 182.626 180.243 2.383 RESID 67 (A): CA 54.250 54.250 54.595 -0.345 RESID 67 (A): CB 17.735 17.735 18.337 -0.602 RESID 67 (A): H 8.116 8.116 8.361 -0.245 RESID 68 (A): N 121.367 121.367 121.583 -0.216 RESID 68 (A): HA 4.012 4.012 4.154 -0.142 RESID 68 (A): C 179.690 179.690 178.953 0.737 RESID 68 (A): CA 54.259 54.259 54.339 -0.080 RESID 68 (A): CB 18.221 18.221 18.631 -0.410 RESID 68 (A): H 7.948 7.948 7.822 0.126 RESID 69 (L): N 116.445 116.445 116.190 0.255 RESID 69 (L): HA 4.147 4.147 4.315 -0.168 RESID 69 (L): C 176.931 176.931 176.933 -0.002 RESID 69 (L): CA 55.245 55.245 54.734 0.511 RESID 69 (L): CB 43.241 43.241 41.953 1.288 RESID 69 (L): H 7.247 7.247 7.644 -0.397 RESID 70 (G): N 103.867 103.867 104.699 -0.832 RESID 70 (G): C 173.651 173.651 174.300 -0.649 RESID 70 (G): CA 44.472 44.472 45.069 -0.597 RESID 70 (G): H 7.668 7.668 7.559 0.109 RESID 71 (Y): N 119.180 119.180 119.742 -0.562 RESID 71 (Y): C 174.513 174.513 174.697 -0.184 RESID 71 (Y): CA 57.020 57.020 56.760 0.260 RESID 71 (Y): CB 39.502 39.502 41.298 -1.796 RESID 71 (Y): H 6.798 6.798 8.035 -1.237 RESID 72 (T): N 109.883 109.883 115.109 -5.226 RESID 72 (T): C 173.998 173.998 172.684 1.314 RESID 72 (T): CA 60.249 60.249 61.612 -1.363 RESID 72 (T): CB 71.254 71.254 71.059 0.194 RESID 72 (T): H 8.144 8.144 8.264 -0.120 RESID 73 (L): N 122.461 122.461 126.865 -4.404 RESID 73 (L): HA 5.046 5.046 4.762 0.284 RESID 73 (L): C 174.168 174.168 175.163 -0.995 RESID 73 (L): CA 53.252 53.252 53.808 -0.556 RESID 73 (L): CB 43.743 43.743 43.976 -0.233 RESID 73 (L): H 8.397 8.397 8.779 -0.382 RESID 74 (A): N 125.195 125.195 125.403 -0.208 RESID 74 (A): HA 4.338 4.338 4.740 -0.402 RESID 74 (A): C 176.931 176.931 175.441 1.490 RESID 74 (A): CA 55.254 55.254 51.409 3.845 RESID 74 (A): CB 18.225 18.225 21.923 -3.698 RESID 74 (A): H 8.200 8.200 8.714 -0.514 RESID 75 (E): N 120.820 120.820 124.910 -4.090 RESID 75 (E): HA 4.474 4.474 4.647 -0.173 RESID 75 (E): CA 54.458 54.458 51.831 2.627 RESID 75 (E): CB 29.591 29.591 30.882 -1.291 RESID 75 (E): H 8.397 8.397 8.767 -0.370 N HA C CA CB H RESID 8 (K): 1.619 -0.256 -0.175 0.370 0.965 0.177 RESID 9 (T): 4.076 0.589 -0.045 0.154 0.943 0.180 RESID 10 (Q): 2.043 ----- 0.211 -1.295 2.216 1.003 RESID 11 (Q): -2.436 0.281 0.480 -1.240 -0.081 -0.143 RESID 12 (M): 4.411 ----- 0.288 -0.434 1.257 0.248 RESID 13 (Q): 3.476 ----- -0.112 0.676 -0.789 -0.049 RESID 14 (V): 7.108 ----- 1.275 0.289 -0.316 0.108 RESID 15 (G): 2.153 ----- 0.062 -2.600 ----- 0.756 RESID 16 (G): -0.300 ----- 2.226 1.333 ----- 0.278 RESID 17 (M): -1.199 ----- 0.433 1.086 2.075 1.367 RESID 18 (R): 7.057 ----- -0.788 -0.812 4.857 1.909 RESID 19 (C): -1.461 ----- ----- -3.017 0.618 0.656 RESID 20 (A): ----- ----- ----- -0.291 -1.172 ----- RESID 21 (A): -1.859 -0.307 1.266 1.657 0.303 ----- RESID 22 (C): 3.909 -0.209 1.692 2.513 3.017 -0.867 RESID 23 (A): -2.874 -0.323 0.123 0.376 0.410 -2.140 RESID 24 (S): 0.204 -0.277 -0.067 0.441 -1.148 -0.484 RESID 25 (S): -3.129 -0.701 0.987 0.175 -0.241 -0.006 RESID 26 (I): -0.201 -0.475 -0.401 0.574 0.118 -1.073 RESID 27 (E): -1.978 -0.551 0.297 1.998 0.033 0.229 RESID 28 (R): -3.287 -0.243 2.560 0.628 0.436 -0.057 RESID 29 (A): -3.117 -0.467 2.015 1.736 -0.908 -0.117 RESID 30 (L): -5.558 -0.089 0.393 -0.629 -0.807 -0.517 RESID 31 (E): 0.818 -0.385 0.153 0.364 -0.295 0.221 RESID 32 (R): -3.548 -0.283 -0.314 0.142 -0.723 -0.762 RESID 33 (L): -0.098 0.026 -0.503 -0.771 -0.390 0.016 RESID 34 (K): 2.567 -0.136 -0.978 0.053 -0.202 -0.384 RESID 35 (G): 0.739 ----- 2.039 0.628 ----- -0.006 RESID 36 (V): 2.453 -0.545 0.283 1.565 -1.196 -0.061 RESID 37 (A): 1.528 -0.263 0.822 1.087 -0.893 0.046 RESID 38 (E): -3.823 -0.034 -0.116 -1.089 1.208 -0.109 RESID 39 (A): -0.461 -0.001 -0.611 -0.314 1.133 0.532 RESID 40 (S): -3.989 -0.309 0.084 -1.457 -1.222 -0.317 RESID 41 (V): 7.953 ----- -0.310 -0.212 1.538 0.798 RESID 42 (T): 2.610 -0.312 0.106 -0.660 -0.779 0.172 RESID 43 (V): 1.307 -0.451 -0.379 -1.169 0.318 0.069 RESID 44 (A): -2.863 -0.239 0.512 0.844 0.377 0.521 RESID 45 (T): 30.144 -0.057 0.901 -0.795 -0.194 -0.811 RESID 46 (G): -1.014 ----- -0.885 0.827 ----- -0.167 RESID 47 (R): 0.370 ----- 1.807 1.504 -1.317 -0.795 RESID 48 (L): 9.134 0.143 0.272 -0.888 -1.739 0.160 RESID 49 (T): 4.089 -0.383 0.814 0.144 -1.551 0.728 RESID 50 (V): -0.827 0.373 -0.813 -1.744 -1.179 -0.120 RESID 51 (T): -0.566 0.635 1.608 0.314 0.687 -0.039 RESID 52 (Y): 0.848 0.001 -1.607 -0.208 0.889 1.276 RESID 53 (D): -1.722 -0.403 ----- -0.268 -1.700 -0.064 RESID 54 (P): ----- 0.311 2.045 -0.423 0.693 ----- RESID 55 (K): -1.491 -0.276 -0.052 0.963 -2.157 0.413 RESID 56 (Q): -3.553 0.128 -1.684 -1.482 4.039 -0.833 RESID 57 (V): 7.722 -0.114 -3.027 0.264 -0.486 0.159 RESID 58 (S): 3.526 ----- -0.031 -1.655 0.666 -0.524 RESID 59 (E): -0.553 -0.573 0.298 1.050 0.399 0.068 RESID 60 (I): -2.863 0.062 -0.767 -0.339 0.221 -0.128 RESID 61 (T): 4.756 -0.192 0.941 -0.463 -0.378 -0.408 RESID 62 (I): 0.997 -1.048 -0.135 3.555 -0.047 -0.174 RESID 63 (Q): -2.351 -0.224 0.594 0.306 -0.478 -0.749 RESID 64 (E): 2.611 -0.172 0.990 0.526 0.610 0.801 RESID 65 (R): -1.265 -0.049 -0.333 -1.557 -1.017 0.367 RESID 66 (I): -1.159 -0.226 0.652 -0.046 -0.104 -0.246 RESID 67 (A): -0.470 -0.039 2.383 -0.345 -0.602 -0.245 RESID 68 (A): -0.216 -0.142 0.737 -0.080 -0.410 0.126 RESID 69 (L): 0.255 -0.168 -0.002 0.511 1.288 -0.397 RESID 70 (G): -0.832 ----- -0.649 -0.597 ----- 0.109 RESID 71 (Y): -0.562 ----- -0.184 0.260 -1.796 -1.237 RESID 72 (T): -5.226 ----- 1.314 -1.363 0.194 -0.120 RESID 73 (L): -4.404 0.284 -0.995 -0.556 -0.233 -0.382 RESID 74 (A): -0.208 -0.402 1.490 3.845 -3.698 -0.514 RESID 75 (E): -4.090 -0.173 ----- 2.627 -1.291 -0.370 DATA CS_STAT_INFO N RMS: 4.917 ppm Count: 67 Average Difference: -0.704 +/- 4.903 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 51 Average Difference: 0.172 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 1.068 ppm Count: 65 Average Difference: -0.299 +/- 1.033 ppm DATA CS_STAT_INFO CA RMS: 1.254 ppm Count: 69 Average Difference: -0.079 +/- 1.261 ppm DATA CS_STAT_INFO CB RMS: 1.376 ppm Count: 64 Average Difference: -0.021 +/- 1.387 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 66 Average Difference: 0.036 +/- 0.628 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 7 (L): N 119.727 119.727 117.635 2.092 RESID 7 (L): HA 4.338 4.338 5.351 -1.013 RESID 7 (L): C 176.410 176.410 175.554 0.856 RESID 7 (L): CA 54.010 54.010 53.595 0.415 RESID 7 (L): CB 43.226 43.226 45.837 -2.611 RESID 7 (L): H 7.919 7.919 8.346 -0.427 RESID 8 (K): N 123.008 123.008 118.724 4.284 RESID 8 (K): HA 4.365 4.365 4.654 -0.289 RESID 8 (K): C 174.512 174.512 174.375 0.137 RESID 8 (K): CA 54.741 54.741 55.004 -0.263 RESID 8 (K): CB 35.723 35.723 35.488 0.235 RESID 8 (K): H 8.650 8.650 8.846 -0.196 RESID 9 (T): N 120.273 120.273 117.523 2.750 RESID 9 (T): HA 5.372 5.372 4.900 0.472 RESID 9 (T): C 174.170 174.170 174.224 -0.054 RESID 9 (T): CA 61.756 61.756 61.738 0.018 RESID 9 (T): CB 70.757 70.757 69.505 1.252 RESID 9 (T): H 8.481 8.481 8.322 0.159 RESID 10 (Q): N 126.836 126.836 123.113 3.723 RESID 10 (Q): C 173.651 173.651 173.298 0.353 RESID 10 (Q): CA 54.236 54.236 55.331 -1.095 RESID 10 (Q): CB 34.484 34.484 32.007 2.477 RESID 10 (Q): H 9.295 9.295 8.549 0.746 RESID 11 (Q): N 121.367 121.367 126.270 -4.903 RESID 11 (Q): HA 5.646 5.646 5.403 0.243 RESID 11 (Q): C 176.069 176.069 175.163 0.906 RESID 11 (Q): CA 53.760 53.760 54.709 -0.949 RESID 11 (Q): CB 31.237 31.237 31.252 -0.015 RESID 11 (Q): H 8.425 8.425 8.510 -0.085 RESID 12 (M): N 120.273 120.273 120.941 -0.668 RESID 12 (M): C 173.824 173.824 173.597 0.227 RESID 12 (M): CA 54.598 54.598 54.285 0.313 RESID 12 (M): CB 37.258 37.258 36.118 1.139 RESID 12 (M): H 9.294 9.294 9.145 0.149 RESID 13 (Q): N 122.461 122.461 118.987 3.474 RESID 13 (Q): C 174.863 174.863 174.068 0.795 RESID 13 (Q): CA 54.753 54.753 54.505 0.248 RESID 13 (Q): CB 30.243 30.243 32.514 -2.271 RESID 13 (Q): H 8.790 8.790 8.791 -0.001 RESID 14 (V): N 126.289 126.289 120.840 5.449 RESID 14 (V): C 176.586 176.586 174.428 2.158 RESID 14 (V): CA 61.255 61.255 59.457 1.798 RESID 14 (V): CB 33.467 33.467 35.640 -2.173 RESID 14 (V): H 8.930 8.930 8.609 0.321 RESID 15 (G): N 117.539 117.539 110.639 6.900 RESID 15 (G): C 173.997 173.997 174.639 -0.642 RESID 15 (G): CA 44.245 44.245 45.474 -1.229 RESID 15 (G): H 9.351 9.351 8.163 1.188 RESID 16 (G): N 107.149 107.149 107.197 -0.048 RESID 16 (G): C 176.067 176.067 174.795 1.272 RESID 16 (G): CA 45.256 45.256 45.676 -0.420 RESID 16 (G): H 8.284 8.284 8.533 -0.249 RESID 17 (M): N 118.633 118.633 118.569 0.064 RESID 17 (M): C 177.102 177.102 176.678 0.424 RESID 17 (M): CA 57.740 57.740 55.627 2.113 RESID 17 (M): CB 34.243 34.243 31.960 2.283 RESID 17 (M): H 8.509 8.509 7.474 1.035 RESID 18 (R): N 126.836 126.836 118.571 8.265 RESID 18 (R): C 175.032 175.032 175.588 -0.556 RESID 18 (R): CA 57.239 57.239 56.477 0.762 RESID 18 (R): CB 32.744 32.744 27.484 5.260 RESID 18 (R): H 10.782 10.782 7.439 3.343 RESID 19 (C): N 114.805 114.805 118.710 -3.905 RESID 19 (C): CA 56.217 56.217 58.026 -1.809 RESID 19 (C): CB 30.413 30.413 30.330 0.083 RESID 19 (C): H 8.425 8.425 7.932 0.493 RESID 20 (A): CA 51.257 51.257 55.218 -3.961 RESID 20 (A): CB 19.247 19.247 18.942 0.305 RESID 21 (A): N 118.906 118.906 120.709 -1.803 RESID 21 (A): HA 4.147 4.147 4.030 0.117 RESID 21 (A): C 180.553 180.553 179.243 1.310 RESID 21 (A): CA 54.756 54.756 55.019 -0.263 RESID 21 (A): CB 18.233 18.233 18.180 0.053 RESID 22 (C): N 121.914 121.914 115.255 6.659 RESID 22 (C): HA 3.821 3.821 4.610 -0.789 RESID 22 (C): C 177.966 177.966 177.089 0.877 RESID 22 (C): CA 64.748 64.748 59.079 5.669 RESID 22 (C): CB 29.245 29.245 28.088 1.157 RESID 22 (C): H 7.640 7.640 7.500 0.140 RESID 23 (A): N 119.180 119.180 124.861 -5.681 RESID 23 (A): HA 3.603 3.603 3.946 -0.343 RESID 23 (A): C 179.173 179.173 178.999 0.174 RESID 23 (A): CA 55.258 55.258 55.055 0.203 RESID 23 (A): CB 18.741 18.741 18.130 0.611 RESID 23 (A): H 6.629 6.629 8.557 -1.928 RESID 24 (S): N 112.618 112.618 113.101 -0.483 RESID 24 (S): HA 4.147 4.147 4.291 -0.144 RESID 24 (S): C 176.764 176.764 176.870 -0.106 RESID 24 (S): CA 61.259 61.259 61.076 0.183 RESID 24 (S): CB 62.754 62.754 63.001 -0.247 RESID 24 (S): H 7.752 7.752 8.400 -0.648 RESID 25 (S): N 116.992 116.992 119.082 -2.090 RESID 25 (S): HA 3.521 3.521 4.302 -0.781 RESID 25 (S): C 177.448 177.448 176.088 1.360 RESID 25 (S): CA 61.870 61.870 61.605 0.265 RESID 25 (S): CB 62.751 62.751 63.081 -0.330 RESID 25 (S): H 7.989 7.989 7.402 0.587 RESID 26 (I): N 122.461 122.461 123.091 -0.630 RESID 26 (I): HA 3.330 3.330 3.869 -0.539 RESID 26 (I): C 176.930 176.930 177.194 -0.264 RESID 26 (I): CA 66.255 66.255 64.139 2.115 RESID 26 (I): CB 38.237 38.237 38.236 0.001 RESID 26 (I): H 7.583 7.583 7.864 -0.281 RESID 27 (E): N 116.992 116.992 119.515 -2.523 RESID 27 (E): HA 3.466 3.466 3.929 -0.463 RESID 27 (E): C 178.916 178.916 179.015 -0.099 RESID 27 (E): CA 60.753 60.753 59.615 1.138 RESID 27 (E): CB 29.707 29.707 29.595 0.112 RESID 27 (E): H 8.004 8.004 8.386 -0.382 RESID 28 (R): N 114.805 114.805 118.989 -4.184 RESID 28 (R): HA 3.956 3.956 4.008 -0.052 RESID 28 (R): C 179.517 179.517 178.026 1.491 RESID 28 (R): CA 58.752 58.752 59.419 -0.667 RESID 28 (R): CB 30.746 30.746 30.236 0.510 RESID 28 (R): H 8.256 8.256 7.986 0.270 RESID 29 (A): N 118.633 118.633 121.819 -3.186 RESID 29 (A): HA 3.957 3.957 4.251 -0.294 RESID 29 (A): C 181.073 181.073 179.589 1.484 RESID 29 (A): CA 54.749 54.749 54.226 0.523 RESID 29 (A): CB 18.729 18.729 18.365 0.364 RESID 29 (A): H 7.555 7.555 7.665 -0.110 RESID 30 (L): N 115.899 115.899 120.283 -4.384 RESID 30 (L): HA 3.984 3.984 3.944 0.040 RESID 30 (L): C 178.658 178.658 179.175 -0.517 RESID 30 (L): CA 57.221 57.221 58.121 -0.900 RESID 30 (L): CB 41.248 41.248 41.852 -0.604 RESID 30 (L): H 7.976 7.976 8.568 -0.592 RESID 31 (E): N 115.899 115.899 115.146 0.753 RESID 31 (E): HA 3.738 3.738 4.139 -0.401 RESID 31 (E): C 177.793 177.793 177.515 0.278 RESID 31 (E): CA 58.727 58.727 58.290 0.437 RESID 31 (E): CB 29.241 29.241 29.511 -0.270 RESID 31 (E): H 8.116 8.116 7.878 0.238 RESID 32 (R): N 114.258 114.258 117.281 -3.023 RESID 32 (R): HA 4.147 4.147 4.306 -0.159 RESID 32 (R): C 176.757 176.757 176.390 0.367 RESID 32 (R): CA 56.250 56.250 55.816 0.434 RESID 32 (R): CB 30.744 30.744 30.530 0.214 RESID 32 (R): H 6.854 6.854 7.635 -0.781 RESID 33 (L): N 123.008 123.008 119.579 3.429 RESID 33 (L): HA 4.202 4.202 4.158 0.044 RESID 33 (L): C 176.412 176.412 176.334 0.078 RESID 33 (L): CA 54.249 54.249 54.176 0.073 RESID 33 (L): CB 41.739 41.739 42.584 -0.845 RESID 33 (L): H 7.501 7.501 7.450 0.051 RESID 34 (K): N 127.383 127.383 119.506 7.877 RESID 34 (K): HA 3.874 3.874 4.310 -0.436 RESID 34 (K): C 176.412 176.412 177.968 -1.556 RESID 34 (K): CA 58.242 58.242 56.758 1.484 RESID 34 (K): CB 31.746 31.746 32.575 -0.829 RESID 34 (K): H 8.341 8.341 8.301 0.040 RESID 35 (G): N 111.524 111.524 108.896 2.628 RESID 35 (G): C 175.715 175.715 174.633 1.082 RESID 35 (G): CA 45.488 45.488 46.319 -0.831 RESID 35 (G): H 8.509 8.509 8.804 -0.295 RESID 36 (V): N 122.461 122.461 118.820 3.641 RESID 36 (V): HA 3.874 3.874 4.190 -0.316 RESID 36 (V): C 175.032 175.032 174.513 0.519 RESID 36 (V): CA 63.757 63.757 61.908 1.849 RESID 36 (V): CB 31.250 31.250 31.985 -0.735 RESID 36 (V): H 7.892 7.892 7.755 0.137 RESID 37 (A): N 131.758 131.758 129.669 2.089 RESID 37 (A): HA 4.365 4.365 4.536 -0.171 RESID 37 (A): C 177.619 177.619 176.845 0.774 RESID 37 (A): CA 53.246 53.246 52.546 0.700 RESID 37 (A): CB 20.722 20.722 21.127 -0.405 RESID 37 (A): H 9.042 9.042 8.862 0.180 RESID 38 (E): N 114.258 114.258 115.437 -1.179 RESID 38 (E): HA 4.501 4.501 4.998 -0.497 RESID 38 (E): C 173.651 173.651 174.364 -0.713 RESID 38 (E): CA 55.577 55.577 55.675 -0.098 RESID 38 (E): CB 33.666 33.666 32.718 0.948 RESID 38 (E): H 7.555 7.555 7.707 -0.152 RESID 39 (A): N 125.742 125.742 124.336 1.406 RESID 39 (A): HA 5.101 5.101 5.194 -0.093 RESID 39 (A): C 175.033 175.033 175.895 -0.862 RESID 39 (A): CA 51.280 51.280 51.595 -0.315 RESID 39 (A): CB 23.237 23.237 22.179 1.058 RESID 39 (A): H 9.014 9.014 8.075 0.939 RESID 40 (S): N 113.711 113.711 114.986 -1.275 RESID 40 (S): HA 4.855 4.855 5.194 -0.339 RESID 40 (S): C 173.824 173.824 173.935 -0.111 RESID 40 (S): CA 56.254 56.254 57.655 -1.401 RESID 40 (S): CB 65.255 65.255 66.603 -1.348 RESID 40 (S): H 8.481 8.481 8.924 -0.443 RESID 41 (V): N 129.570 129.570 121.869 7.701 RESID 41 (V): C 175.204 175.204 175.875 -0.671 RESID 41 (V): CA 60.265 60.265 61.066 -0.801 RESID 41 (V): CB 33.743 33.743 31.856 1.887 RESID 41 (V): H 10.164 10.164 9.519 0.645 RESID 42 (T): N 123.008 123.008 122.417 0.591 RESID 42 (T): HA 4.392 4.392 4.685 -0.293 RESID 42 (T): C 175.030 175.030 174.843 0.187 RESID 42 (T): CA 60.760 60.760 61.407 -0.647 RESID 42 (T): CB 69.255 69.255 69.331 -0.076 RESID 42 (T): H 8.453 8.453 8.539 -0.086 RESID 43 (V): N 128.476 128.476 128.301 0.175 RESID 43 (V): HA 3.302 3.302 3.722 -0.420 RESID 43 (V): C 176.067 176.067 177.698 -1.631 RESID 43 (V): CA 63.268 63.268 65.562 -2.294 RESID 43 (V): CB 32.227 32.227 31.970 0.257 RESID 43 (V): H 8.789 8.789 8.882 -0.093 RESID 44 (A): N 119.180 119.180 121.325 -2.145 RESID 44 (A): HA 3.984 3.984 4.168 -0.184 RESID 44 (A): C 179.167 179.167 178.415 0.752 RESID 44 (A): CA 55.225 55.225 54.407 0.818 RESID 44 (A): CB 18.995 18.995 18.685 0.310 RESID 44 (A): H 8.509 8.509 8.428 0.081 RESID 45 (T): N 135.586 135.586 107.374 28.212 RESID 45 (T): HA 4.338 4.338 4.374 -0.036 RESID 45 (T): C 176.237 176.237 175.570 0.667 RESID 45 (T): CA 60.254 60.254 62.105 -1.851 RESID 45 (T): CB 70.261 70.261 70.861 -0.599 RESID 45 (T): H 6.713 6.713 7.495 -0.782 RESID 46 (G): N 110.977 110.977 112.369 -1.392 RESID 46 (G): C 172.096 172.096 172.836 -0.740 RESID 46 (G): CA 46.225 46.225 45.448 0.777 RESID 46 (G): H 7.835 7.835 7.786 0.049 RESID 47 (R): N 118.086 118.086 120.110 -2.024 RESID 47 (R): C 175.032 175.032 173.971 1.061 RESID 47 (R): CA 56.250 56.250 54.327 1.923 RESID 47 (R): CB 31.739 31.739 35.333 -3.594 RESID 47 (R): H 7.303 7.303 8.469 -1.166 RESID 48 (L): N 129.023 129.023 119.246 9.777 RESID 48 (L): HA 5.019 5.019 5.058 -0.039 RESID 48 (L): C 175.033 175.033 174.477 0.556 RESID 48 (L): CA 53.250 53.250 54.386 -1.136 RESID 48 (L): CB 45.081 45.081 47.237 -2.156 RESID 48 (L): H 8.986 8.986 8.893 0.093 RESID 49 (T): N 123.008 123.008 119.808 3.200 RESID 49 (T): HA 4.964 4.964 5.292 -0.328 RESID 49 (T): C 173.475 173.475 172.616 0.859 RESID 49 (T): CA 61.752 61.752 61.892 -0.140 RESID 49 (T): CB 69.756 69.756 70.705 -0.949 RESID 49 (T): H 9.154 9.154 8.622 0.532 RESID 50 (V): N 125.195 125.195 126.873 -1.678 RESID 50 (V): HA 5.182 5.182 4.936 0.246 RESID 50 (V): C 172.614 172.614 173.534 -0.920 RESID 50 (V): CA 58.762 58.762 59.725 -0.963 RESID 50 (V): CB 35.452 35.452 36.609 -1.157 RESID 50 (V): H 9.071 9.071 9.361 -0.290 RESID 51 (T): N 124.648 124.648 124.566 0.082 RESID 51 (T): HA 5.782 5.782 5.085 0.697 RESID 51 (T): C 174.684 174.684 173.552 1.132 RESID 51 (T): CA 61.248 61.248 60.980 0.268 RESID 51 (T): CB 70.265 70.265 69.834 0.431 RESID 51 (T): H 8.930 8.930 8.945 -0.015 RESID 52 (Y): N 124.648 124.648 121.988 2.660 RESID 52 (Y): HA 5.291 5.291 4.923 0.368 RESID 52 (Y): C 171.408 171.408 172.848 -1.440 RESID 52 (Y): CA 55.245 55.245 55.861 -0.616 RESID 52 (Y): CB 41.754 41.754 40.252 1.502 RESID 52 (Y): H 9.603 9.603 8.767 0.836 RESID 53 (D): N 119.180 119.180 121.934 -2.754 RESID 53 (D): HA 4.965 4.965 5.358 -0.393 RESID 53 (D): CA 50.009 50.009 50.936 -0.927 RESID 53 (D): CB 41.558 41.558 42.989 -1.431 RESID 53 (D): H 8.481 8.481 8.341 0.140 RESID 54 (P): HA 5.373 5.373 4.976 0.397 RESID 54 (P): C 178.311 178.311 176.586 1.725 RESID 54 (P): CA 63.263 63.263 63.936 -0.673 RESID 54 (P): CB 32.243 32.243 31.825 0.419 RESID 55 (K): N 116.992 116.992 118.501 -1.509 RESID 55 (K): HA 4.120 4.120 4.465 -0.345 RESID 55 (K): C 177.802 177.802 178.319 -0.517 RESID 55 (K): CA 57.726 57.726 56.806 0.920 RESID 55 (K): CB 31.865 31.865 33.090 -1.225 RESID 55 (K): H 8.284 8.284 7.942 0.342 RESID 56 (Q): N 115.352 115.352 118.425 -3.073 RESID 56 (Q): HA 4.311 4.311 4.141 0.170 RESID 56 (Q): C 175.031 175.031 176.788 -1.757 RESID 56 (Q): CA 56.756 56.756 58.052 -1.296 RESID 56 (Q): CB 33.752 33.752 30.178 3.574 RESID 56 (Q): H 7.864 7.864 8.735 -0.871 RESID 57 (V): N 120.273 120.273 110.642 9.631 RESID 57 (V): HA 4.393 4.393 4.489 -0.096 RESID 57 (V): C 170.718 170.718 173.596 -2.878 RESID 57 (V): CA 59.772 59.772 59.664 0.108 RESID 57 (V): CB 34.228 34.228 34.391 -0.163 RESID 57 (V): H 8.172 8.172 8.111 0.061 RESID 58 (S): N 116.992 116.992 113.638 3.354 RESID 58 (S): C 175.377 175.377 175.226 0.151 RESID 58 (S): CA 55.251 55.251 57.786 -2.535 RESID 58 (S): CB 66.750 66.750 65.956 0.794 RESID 58 (S): H 7.611 7.611 8.083 -0.472 RESID 59 (E): N 120.820 120.820 121.489 -0.669 RESID 59 (E): HA 3.358 3.358 3.988 -0.630 RESID 59 (E): C 178.308 178.308 177.978 0.330 RESID 59 (E): CA 59.743 59.743 58.951 0.792 RESID 59 (E): CB 29.240 29.240 29.015 0.226 RESID 59 (E): H 8.930 8.930 8.796 0.134 RESID 60 (I): N 118.086 118.086 120.403 -2.317 RESID 60 (I): HA 3.738 3.738 3.745 -0.007 RESID 60 (I): C 177.448 177.448 178.306 -0.858 RESID 60 (I): CA 63.749 63.749 64.042 -0.293 RESID 60 (I): CB 37.515 37.515 36.713 0.802 RESID 60 (I): H 7.583 7.583 7.475 0.108 RESID 61 (T): N 119.727 119.727 113.571 6.156 RESID 61 (T): HA 3.766 3.766 4.201 -0.435 RESID 61 (T): C 177.104 177.104 175.604 1.500 RESID 61 (T): CA 66.264 66.264 66.612 -0.348 RESID 61 (T): CB 68.245 68.245 68.499 -0.254 RESID 61 (T): H 7.471 7.471 7.529 -0.058 RESID 62 (I): N 121.367 121.367 118.664 2.703 RESID 62 (I): HA 3.031 3.031 3.998 -0.967 RESID 62 (I): C 176.756 176.756 176.799 -0.043 RESID 62 (I): CA 65.760 65.760 62.559 3.201 RESID 62 (I): CB 38.251 38.251 38.144 0.107 RESID 62 (I): H 7.259 7.259 7.273 -0.014 RESID 63 (Q): N 117.539 117.539 120.731 -3.192 RESID 63 (Q): HA 3.602 3.602 3.890 -0.288 RESID 63 (Q): C 179.172 179.172 178.095 1.077 RESID 63 (Q): CA 59.755 59.755 59.155 0.600 RESID 63 (Q): CB 27.734 27.734 28.192 -0.458 RESID 63 (Q): H 7.976 7.976 8.546 -0.570 RESID 64 (E): N 119.180 119.180 117.578 1.602 RESID 64 (E): HA 3.874 3.874 3.986 -0.112 RESID 64 (E): C 179.866 179.866 178.446 1.420 RESID 64 (E): CA 59.259 59.259 58.877 0.382 RESID 64 (E): CB 29.700 29.700 29.517 0.183 RESID 64 (E): H 8.622 8.622 8.277 0.345 RESID 65 (R): N 119.727 119.727 118.603 1.124 RESID 65 (R): HA 4.093 4.093 4.317 -0.224 RESID 65 (R): C 178.310 178.310 178.064 0.246 RESID 65 (R): CA 57.256 57.256 57.530 -0.274 RESID 65 (R): CB 28.748 28.748 30.296 -1.548 RESID 65 (R): H 7.891 7.891 7.436 0.455 RESID 66 (I): N 118.086 118.086 120.858 -2.772 RESID 66 (I): HA 3.547 3.547 3.749 -0.202 RESID 66 (I): C 178.311 178.311 177.731 0.580 RESID 66 (I): CA 64.745 64.745 65.228 -0.482 RESID 66 (I): CB 37.681 37.681 37.923 -0.242 RESID 66 (I): H 7.443 7.443 8.031 -0.588 RESID 67 (A): N 121.914 121.914 121.360 0.554 RESID 67 (A): HA 4.529 4.529 4.511 0.018 RESID 67 (A): C 182.626 182.626 178.837 3.789 RESID 67 (A): CA 54.250 54.250 54.321 -0.071 RESID 67 (A): CB 17.735 17.735 18.655 -0.920 RESID 67 (A): H 8.116 8.116 8.367 -0.251 RESID 68 (A): N 121.367 121.367 120.177 1.190 RESID 68 (A): HA 4.012 4.012 4.257 -0.245 RESID 68 (A): C 179.690 179.690 178.887 0.803 RESID 68 (A): CA 54.259 54.259 53.790 0.469 RESID 68 (A): CB 18.221 18.221 18.675 -0.454 RESID 68 (A): H 7.948 7.948 7.313 0.635 RESID 69 (L): N 116.445 116.445 117.672 -1.227 RESID 69 (L): HA 4.147 4.147 4.141 0.006 RESID 69 (L): C 176.931 176.931 177.308 -0.377 RESID 69 (L): CA 55.245 55.245 55.047 0.198 RESID 69 (L): CB 43.241 43.241 41.715 1.526 RESID 69 (L): H 7.247 7.247 7.613 -0.366 RESID 70 (G): N 103.867 103.867 104.856 -0.989 RESID 70 (G): C 173.651 173.651 173.373 0.278 RESID 70 (G): CA 44.472 44.472 44.452 0.020 RESID 70 (G): H 7.668 7.668 7.527 0.141 RESID 71 (Y): N 119.180 119.180 118.209 0.971 RESID 71 (Y): C 174.513 174.513 174.006 0.507 RESID 71 (Y): CA 57.020 57.020 55.740 1.280 RESID 71 (Y): CB 39.502 39.502 39.380 0.122 RESID 71 (Y): H 6.798 6.798 7.561 -0.763 RESID 72 (T): N 109.883 109.883 115.839 -5.956 RESID 72 (T): C 173.998 173.998 172.927 1.071 RESID 72 (T): CA 60.249 60.249 61.903 -1.654 RESID 72 (T): CB 71.254 71.254 71.342 -0.088 RESID 72 (T): H 8.144 8.144 8.299 -0.155 RESID 73 (L): N 122.461 122.461 126.630 -4.169 RESID 73 (L): HA 5.046 5.046 4.806 0.240 RESID 73 (L): C 174.168 174.168 175.210 -1.042 RESID 73 (L): CA 53.252 53.252 53.359 -0.107 RESID 73 (L): CB 43.743 43.743 44.275 -0.532 RESID 73 (L): H 8.397 8.397 9.041 -0.644 RESID 74 (A): N 125.195 125.195 127.363 -2.168 RESID 74 (A): HA 4.338 4.338 4.746 -0.408 RESID 74 (A): C 176.931 176.931 175.391 1.540 RESID 74 (A): CA 55.254 55.254 51.510 3.744 RESID 74 (A): CB 18.225 18.225 21.813 -3.588 RESID 74 (A): H 8.200 8.200 8.923 -0.723 RESID 75 (E): N 120.820 120.820 123.887 -3.067 RESID 75 (E): HA 4.474 4.474 4.787 -0.313 RESID 75 (E): CA 54.458 54.458 52.088 2.370 RESID 75 (E): CB 29.591 29.591 30.955 -1.364 RESID 75 (E): H 8.397 8.397 8.757 -0.360 N HA C CA CB H RESID 8 (K): 4.284 -0.289 0.137 -0.263 0.235 -0.196 RESID 9 (T): 2.750 0.472 -0.054 0.018 1.252 0.159 RESID 10 (Q): 3.723 ----- 0.353 -1.095 2.477 0.746 RESID 11 (Q): -4.903 0.243 0.906 -0.949 -0.015 -0.085 RESID 12 (M): -0.668 ----- 0.227 0.313 1.139 0.149 RESID 13 (Q): 3.474 ----- 0.795 0.248 -2.271 -0.001 RESID 14 (V): 5.449 ----- 2.158 1.798 -2.173 0.321 RESID 15 (G): 6.900 ----- -0.642 -1.229 ----- 1.188 RESID 16 (G): -0.048 ----- 1.272 -0.420 ----- -0.249 RESID 17 (M): 0.064 ----- 0.424 2.113 2.283 1.035 RESID 18 (R): 8.265 ----- -0.556 0.762 5.260 3.343 RESID 19 (C): -3.905 ----- ----- -1.809 0.083 0.493 RESID 20 (A): ----- ----- ----- -3.961 0.305 ----- RESID 21 (A): -1.803 0.117 1.310 -0.263 0.053 ----- RESID 22 (C): 6.659 -0.789 0.877 5.669 1.157 0.140 RESID 23 (A): -5.681 -0.343 0.174 0.203 0.611 -1.928 RESID 24 (S): -0.483 -0.144 -0.106 0.183 -0.247 -0.648 RESID 25 (S): -2.090 -0.781 1.360 0.265 -0.330 0.587 RESID 26 (I): -0.630 -0.539 -0.264 2.115 0.001 -0.281 RESID 27 (E): -2.523 -0.463 -0.099 1.138 0.112 -0.382 RESID 28 (R): -4.184 -0.052 1.491 -0.667 0.510 0.270 RESID 29 (A): -3.186 -0.294 1.484 0.523 0.364 -0.110 RESID 30 (L): -4.384 0.040 -0.517 -0.900 -0.604 -0.592 RESID 31 (E): 0.753 -0.401 0.278 0.437 -0.270 0.238 RESID 32 (R): -3.023 -0.159 0.367 0.434 0.214 -0.781 RESID 33 (L): 3.429 0.044 0.078 0.073 -0.845 0.051 RESID 34 (K): 7.877 -0.436 -1.556 1.484 -0.829 0.040 RESID 35 (G): 2.628 ----- 1.082 -0.831 ----- -0.295 RESID 36 (V): 3.641 -0.316 0.519 1.849 -0.735 0.137 RESID 37 (A): 2.089 -0.171 0.774 0.700 -0.405 0.180 RESID 38 (E): -1.179 -0.497 -0.713 -0.098 0.948 -0.152 RESID 39 (A): 1.406 -0.093 -0.862 -0.315 1.058 0.939 RESID 40 (S): -1.275 -0.339 -0.111 -1.401 -1.348 -0.443 RESID 41 (V): 7.701 ----- -0.671 -0.801 1.887 0.645 RESID 42 (T): 0.591 -0.293 0.187 -0.647 -0.076 -0.086 RESID 43 (V): 0.175 -0.420 -1.631 -2.294 0.257 -0.093 RESID 44 (A): -2.145 -0.184 0.752 0.818 0.310 0.081 RESID 45 (T): 28.212 -0.036 0.667 -1.851 -0.599 -0.782 RESID 46 (G): -1.392 ----- -0.740 0.777 ----- 0.049 RESID 47 (R): -2.024 ----- 1.061 1.923 -3.594 -1.166 RESID 48 (L): 9.777 -0.039 0.556 -1.136 -2.156 0.093 RESID 49 (T): 3.200 -0.328 0.859 -0.140 -0.949 0.532 RESID 50 (V): -1.678 0.246 -0.920 -0.963 -1.157 -0.290 RESID 51 (T): 0.082 0.697 1.132 0.268 0.431 -0.015 RESID 52 (Y): 2.660 0.368 -1.440 -0.616 1.502 0.836 RESID 53 (D): -2.754 -0.393 ----- -0.927 -1.431 0.140 RESID 54 (P): ----- 0.397 1.725 -0.673 0.419 ----- RESID 55 (K): -1.509 -0.345 -0.517 0.920 -1.225 0.342 RESID 56 (Q): -3.073 0.170 -1.757 -1.296 3.574 -0.871 RESID 57 (V): 9.631 -0.096 -2.878 0.108 -0.163 0.061 RESID 58 (S): 3.354 ----- 0.151 -2.535 0.794 -0.472 RESID 59 (E): -0.669 -0.630 0.330 0.792 0.226 0.134 RESID 60 (I): -2.317 -0.007 -0.858 -0.293 0.802 0.108 RESID 61 (T): 6.156 -0.435 1.500 -0.348 -0.254 -0.058 RESID 62 (I): 2.703 -0.967 -0.043 3.201 0.107 -0.014 RESID 63 (Q): -3.192 -0.288 1.077 0.600 -0.458 -0.570 RESID 64 (E): 1.602 -0.112 1.420 0.382 0.183 0.345 RESID 65 (R): 1.124 -0.224 0.246 -0.274 -1.548 0.455 RESID 66 (I): -2.772 -0.202 0.580 -0.482 -0.242 -0.588 RESID 67 (A): 0.554 0.018 3.789 -0.071 -0.920 -0.251 RESID 68 (A): 1.190 -0.245 0.803 0.469 -0.454 0.635 RESID 69 (L): -1.227 0.006 -0.377 0.198 1.526 -0.366 RESID 70 (G): -0.989 ----- 0.278 0.020 ----- 0.141 RESID 71 (Y): 0.971 ----- 0.507 1.280 0.122 -0.763 RESID 72 (T): -5.956 ----- 1.071 -1.654 -0.088 -0.155 RESID 73 (L): -4.169 0.240 -1.042 -0.107 -0.532 -0.644 RESID 74 (A): -2.168 -0.408 1.540 3.744 -3.588 -0.723 RESID 75 (E): -3.067 -0.313 ----- 2.370 -1.364 -0.360 DATA CS_STAT_INFO N RMS: 5.100 ppm Count: 67 Average Difference: -0.957 +/- 5.047 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 51 Average Difference: 0.197 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.089 ppm Count: 65 Average Difference: -0.289 +/- 1.058 ppm DATA CS_STAT_INFO CA RMS: 1.446 ppm Count: 69 Average Difference: -0.106 +/- 1.452 ppm DATA CS_STAT_INFO CB RMS: 1.441 ppm Count: 64 Average Difference: 0.051 +/- 1.451 ppm DATA CS_STAT_INFO HN RMS: 0.673 ppm Count: 66 Average Difference: 0.003 +/- 0.678 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 7 (L): N 119.727 119.727 114.373 5.354 RESID 7 (L): HA 4.338 4.338 4.774 -0.436 RESID 7 (L): C 176.410 176.410 175.047 1.363 RESID 7 (L): CA 54.010 54.010 54.569 -0.559 RESID 7 (L): CB 43.226 43.226 45.435 -2.209 RESID 7 (L): H 7.919 7.919 8.167 -0.248 RESID 8 (K): N 123.008 123.008 120.157 2.851 RESID 8 (K): HA 4.365 4.365 4.663 -0.298 RESID 8 (K): C 174.512 174.512 175.494 -0.982 RESID 8 (K): CA 54.741 54.741 55.172 -0.431 RESID 8 (K): CB 35.723 35.723 35.533 0.190 RESID 8 (K): H 8.650 8.650 8.121 0.529 RESID 9 (T): N 120.273 120.273 117.495 2.778 RESID 9 (T): HA 5.372 5.372 4.538 0.834 RESID 9 (T): C 174.170 174.170 174.386 -0.216 RESID 9 (T): CA 61.756 61.756 62.129 -0.373 RESID 9 (T): CB 70.757 70.757 69.547 1.210 RESID 9 (T): H 8.481 8.481 8.390 0.091 RESID 10 (Q): N 126.836 126.836 122.541 4.295 RESID 10 (Q): C 173.651 173.651 173.329 0.322 RESID 10 (Q): CA 54.236 54.236 55.469 -1.233 RESID 10 (Q): CB 34.484 34.484 32.068 2.416 RESID 10 (Q): H 9.295 9.295 8.433 0.862 RESID 11 (Q): N 121.367 121.367 124.748 -3.381 RESID 11 (Q): HA 5.646 5.646 5.055 0.591 RESID 11 (Q): C 176.069 176.069 174.439 1.630 RESID 11 (Q): CA 53.760 53.760 54.701 -0.941 RESID 11 (Q): CB 31.237 31.237 31.051 0.186 RESID 11 (Q): H 8.425 8.425 8.561 -0.136 RESID 12 (M): N 120.273 120.273 126.252 -5.979 RESID 12 (M): C 173.824 173.824 173.814 0.010 RESID 12 (M): CA 54.598 54.598 54.666 -0.068 RESID 12 (M): CB 37.258 37.258 37.295 -0.037 RESID 12 (M): H 9.294 9.294 8.901 0.393 RESID 13 (Q): N 122.461 122.461 122.689 -0.228 RESID 13 (Q): C 174.863 174.863 174.373 0.490 RESID 13 (Q): CA 54.753 54.753 54.665 0.088 RESID 13 (Q): CB 30.243 30.243 32.378 -2.135 RESID 13 (Q): H 8.790 8.790 8.924 -0.134 RESID 14 (V): N 126.289 126.289 121.669 4.620 RESID 14 (V): C 176.586 176.586 174.408 2.178 RESID 14 (V): CA 61.255 61.255 60.317 0.938 RESID 14 (V): CB 33.467 33.467 34.285 -0.819 RESID 14 (V): H 8.930 8.930 8.698 0.232 RESID 15 (G): N 117.539 117.539 116.644 0.895 RESID 15 (G): C 173.997 173.997 173.681 0.316 RESID 15 (G): CA 44.245 44.245 45.693 -1.448 RESID 15 (G): H 9.351 9.351 9.024 0.327 RESID 16 (G): N 107.149 107.149 112.566 -5.417 RESID 16 (G): C 176.067 176.067 174.168 1.899 RESID 16 (G): CA 45.256 45.256 44.925 0.331 RESID 16 (G): H 8.284 8.284 8.044 0.240 RESID 17 (M): N 118.633 118.633 124.077 -5.444 RESID 17 (M): C 177.102 177.102 174.125 2.977 RESID 17 (M): CA 57.740 57.740 56.214 1.526 RESID 17 (M): CB 34.243 34.243 32.868 1.375 RESID 17 (M): H 8.509 8.509 7.674 0.835 RESID 18 (R): N 126.836 126.836 120.132 6.704 RESID 18 (R): C 175.032 175.032 175.936 -0.904 RESID 18 (R): CA 57.239 57.239 55.773 1.466 RESID 18 (R): CB 32.744 32.744 31.230 1.514 RESID 18 (R): H 10.782 10.782 8.332 2.450 RESID 19 (C): N 114.805 114.805 117.600 -2.795 RESID 19 (C): CA 56.217 56.217 61.676 -5.460 RESID 19 (C): CB 30.413 30.413 27.354 3.059 RESID 19 (C): H 8.425 8.425 8.769 -0.344 RESID 20 (A): CA 51.257 51.257 52.103 -0.846 RESID 20 (A): CB 19.247 19.247 20.897 -1.650 RESID 21 (A): N 118.906 118.906 124.022 -5.116 RESID 21 (A): HA 4.147 4.147 3.988 0.159 RESID 21 (A): C 180.553 180.553 177.925 2.628 RESID 21 (A): CA 54.756 54.756 52.787 1.969 RESID 21 (A): CB 18.233 18.233 18.298 -0.065 RESID 22 (C): N 121.914 121.914 113.096 8.818 RESID 22 (C): HA 3.821 3.821 4.020 -0.199 RESID 22 (C): C 177.966 177.966 175.978 1.988 RESID 22 (C): CA 64.748 64.748 60.603 4.145 RESID 22 (C): CB 29.245 29.245 26.796 2.449 RESID 22 (C): H 7.640 7.640 8.631 -0.991 RESID 23 (A): N 119.180 119.180 123.054 -3.874 RESID 23 (A): HA 3.603 3.603 3.906 -0.303 RESID 23 (A): C 179.173 179.173 178.251 0.922 RESID 23 (A): CA 55.258 55.258 54.780 0.478 RESID 23 (A): CB 18.741 18.741 18.239 0.502 RESID 23 (A): H 6.629 6.629 8.084 -1.455 RESID 24 (S): N 112.618 112.618 115.076 -2.458 RESID 24 (S): HA 4.147 4.147 4.047 0.100 RESID 24 (S): C 176.764 176.764 176.664 0.100 RESID 24 (S): CA 61.259 61.259 62.560 -1.302 RESID 24 (S): CB 62.754 62.754 62.694 0.060 RESID 24 (S): H 7.752 7.752 8.465 -0.713 RESID 25 (S): N 116.992 116.992 117.713 -0.721 RESID 25 (S): HA 3.521 3.521 4.256 -0.735 RESID 25 (S): C 177.448 177.448 175.817 1.631 RESID 25 (S): CA 61.870 61.870 60.964 0.906 RESID 25 (S): CB 62.751 62.751 63.113 -0.362 RESID 25 (S): H 7.989 7.989 7.805 0.184 RESID 26 (I): N 122.461 122.461 123.357 -0.896 RESID 26 (I): HA 3.330 3.330 3.819 -0.489 RESID 26 (I): C 176.930 176.930 177.041 -0.111 RESID 26 (I): CA 66.255 66.255 63.958 2.297 RESID 26 (I): CB 38.237 38.237 38.198 0.039 RESID 26 (I): H 7.583 7.583 7.784 -0.201 RESID 27 (E): N 116.992 116.992 120.326 -3.334 RESID 27 (E): HA 3.466 3.466 3.977 -0.511 RESID 27 (E): C 178.916 178.916 179.178 -0.262 RESID 27 (E): CA 60.753 60.753 59.805 0.948 RESID 27 (E): CB 29.707 29.707 29.708 -0.001 RESID 27 (E): H 8.004 8.004 8.338 -0.334 RESID 28 (R): N 114.805 114.805 117.416 -2.611 RESID 28 (R): HA 3.956 3.956 4.091 -0.135 RESID 28 (R): C 179.517 179.517 177.498 2.019 RESID 28 (R): CA 58.752 58.752 58.457 0.295 RESID 28 (R): CB 30.746 30.746 30.192 0.554 RESID 28 (R): H 8.256 8.256 8.148 0.108 RESID 29 (A): N 118.633 118.633 120.595 -1.962 RESID 29 (A): HA 3.957 3.957 4.331 -0.374 RESID 29 (A): C 181.073 181.073 179.341 1.732 RESID 29 (A): CA 54.749 54.749 53.758 0.991 RESID 29 (A): CB 18.729 18.729 19.209 -0.479 RESID 29 (A): H 7.555 7.555 7.346 0.209 RESID 30 (L): N 115.899 115.899 121.281 -5.382 RESID 30 (L): HA 3.984 3.984 4.046 -0.062 RESID 30 (L): C 178.658 178.658 178.217 0.441 RESID 30 (L): CA 57.221 57.221 57.121 0.100 RESID 30 (L): CB 41.248 41.248 42.060 -0.812 RESID 30 (L): H 7.976 7.976 8.168 -0.192 RESID 31 (E): N 115.899 115.899 116.419 -0.520 RESID 31 (E): HA 3.738 3.738 4.175 -0.437 RESID 31 (E): C 177.793 177.793 177.559 0.234 RESID 31 (E): CA 58.727 58.727 57.660 1.067 RESID 31 (E): CB 29.241 29.241 29.653 -0.412 RESID 31 (E): H 8.116 8.116 8.063 0.053 RESID 32 (R): N 114.258 114.258 117.102 -2.844 RESID 32 (R): HA 4.147 4.147 4.476 -0.329 RESID 32 (R): C 176.757 176.757 176.971 -0.214 RESID 32 (R): CA 56.250 56.250 55.621 0.629 RESID 32 (R): CB 30.744 30.744 31.253 -0.509 RESID 32 (R): H 6.854 6.854 8.001 -1.147 RESID 33 (L): N 123.008 123.008 122.892 0.116 RESID 33 (L): HA 4.202 4.202 4.125 0.077 RESID 33 (L): C 176.412 176.412 176.620 -0.208 RESID 33 (L): CA 54.249 54.249 55.169 -0.920 RESID 33 (L): CB 41.739 41.739 42.171 -0.432 RESID 33 (L): H 7.501 7.501 7.515 -0.014 RESID 34 (K): N 127.383 127.383 121.016 6.367 RESID 34 (K): HA 3.874 3.874 4.268 -0.394 RESID 34 (K): C 176.412 176.412 177.966 -1.554 RESID 34 (K): CA 58.242 58.242 56.884 1.358 RESID 34 (K): CB 31.746 31.746 32.857 -1.111 RESID 34 (K): H 8.341 8.341 8.189 0.152 RESID 35 (G): N 111.524 111.524 110.886 0.638 RESID 35 (G): C 175.715 175.715 174.563 1.152 RESID 35 (G): CA 45.488 45.488 45.986 -0.498 RESID 35 (G): H 8.509 8.509 8.785 -0.276 RESID 36 (V): N 122.461 122.461 120.786 1.675 RESID 36 (V): HA 3.874 3.874 4.057 -0.183 RESID 36 (V): C 175.032 175.032 174.860 0.172 RESID 36 (V): CA 63.757 63.757 63.001 0.756 RESID 36 (V): CB 31.250 31.250 32.028 -0.778 RESID 36 (V): H 7.892 7.892 7.780 0.112 RESID 37 (A): N 131.758 131.758 130.941 0.817 RESID 37 (A): HA 4.365 4.365 4.599 -0.234 RESID 37 (A): C 177.619 177.619 176.756 0.863 RESID 37 (A): CA 53.246 53.246 52.151 1.095 RESID 37 (A): CB 20.722 20.722 21.333 -0.611 RESID 37 (A): H 9.042 9.042 8.910 0.132 RESID 38 (E): N 114.258 114.258 117.685 -3.427 RESID 38 (E): HA 4.501 4.501 4.520 -0.019 RESID 38 (E): C 173.651 173.651 173.913 -0.262 RESID 38 (E): CA 55.577 55.577 56.876 -1.298 RESID 38 (E): CB 33.666 33.666 32.489 1.177 RESID 38 (E): H 7.555 7.555 7.858 -0.303 RESID 39 (A): N 125.742 125.742 126.862 -1.120 RESID 39 (A): HA 5.101 5.101 5.130 -0.029 RESID 39 (A): C 175.033 175.033 175.552 -0.519 RESID 39 (A): CA 51.280 51.280 51.618 -0.338 RESID 39 (A): CB 23.237 23.237 22.442 0.795 RESID 39 (A): H 9.014 9.014 8.388 0.626 RESID 40 (S): N 113.711 113.711 115.867 -2.156 RESID 40 (S): HA 4.855 4.855 5.148 -0.293 RESID 40 (S): C 173.824 173.824 173.228 0.596 RESID 40 (S): CA 56.254 56.254 57.503 -1.249 RESID 40 (S): CB 65.255 65.255 65.942 -0.687 RESID 40 (S): H 8.481 8.481 8.863 -0.382 RESID 41 (V): N 129.570 129.570 121.662 7.908 RESID 41 (V): C 175.204 175.204 175.511 -0.307 RESID 41 (V): CA 60.265 60.265 60.373 -0.108 RESID 41 (V): CB 33.743 33.743 31.907 1.836 RESID 41 (V): H 10.164 10.164 8.793 1.371 RESID 42 (T): N 123.008 123.008 122.415 0.593 RESID 42 (T): HA 4.392 4.392 4.671 -0.279 RESID 42 (T): C 175.030 175.030 174.730 0.300 RESID 42 (T): CA 60.760 60.760 61.161 -0.401 RESID 42 (T): CB 69.255 69.255 69.923 -0.668 RESID 42 (T): H 8.453 8.453 8.742 -0.289 RESID 43 (V): N 128.476 128.476 126.897 1.579 RESID 43 (V): HA 3.302 3.302 3.652 -0.350 RESID 43 (V): C 176.067 176.067 177.846 -1.779 RESID 43 (V): CA 63.268 63.268 66.046 -2.778 RESID 43 (V): CB 32.227 32.227 31.729 0.498 RESID 43 (V): H 8.789 8.789 8.795 -0.006 RESID 44 (A): N 119.180 119.180 120.324 -1.144 RESID 44 (A): HA 3.984 3.984 4.289 -0.305 RESID 44 (A): C 179.167 179.167 178.098 1.069 RESID 44 (A): CA 55.225 55.225 54.601 0.624 RESID 44 (A): CB 18.995 18.995 18.625 0.370 RESID 44 (A): H 8.509 8.509 8.122 0.387 RESID 45 (T): N 135.586 135.586 108.073 27.513 RESID 45 (T): HA 4.338 4.338 4.350 -0.012 RESID 45 (T): C 176.237 176.237 175.334 0.903 RESID 45 (T): CA 60.254 60.254 61.064 -0.810 RESID 45 (T): CB 70.261 70.261 70.147 0.115 RESID 45 (T): H 6.713 6.713 7.426 -0.713 RESID 46 (G): N 110.977 110.977 110.975 0.002 RESID 46 (G): C 172.096 172.096 173.386 -1.290 RESID 46 (G): CA 46.225 46.225 45.906 0.319 RESID 46 (G): H 7.835 7.835 7.940 -0.105 RESID 47 (R): N 118.086 118.086 116.106 1.980 RESID 47 (R): C 175.032 175.032 173.725 1.307 RESID 47 (R): CA 56.250 56.250 53.817 2.433 RESID 47 (R): CB 31.739 31.739 32.968 -1.229 RESID 47 (R): H 7.303 7.303 7.884 -0.581 RESID 48 (L): N 129.023 129.023 120.103 8.920 RESID 48 (L): HA 5.019 5.019 5.336 -0.317 RESID 48 (L): C 175.033 175.033 176.308 -1.275 RESID 48 (L): CA 53.250 53.250 53.533 -0.283 RESID 48 (L): CB 45.081 45.081 46.410 -1.329 RESID 48 (L): H 8.986 8.986 8.978 0.008 RESID 49 (T): N 123.008 123.008 117.735 5.273 RESID 49 (T): HA 4.964 4.964 5.303 -0.339 RESID 49 (T): C 173.475 173.475 172.851 0.624 RESID 49 (T): CA 61.752 61.752 61.896 -0.144 RESID 49 (T): CB 69.756 69.756 71.025 -1.269 RESID 49 (T): H 9.154 9.154 8.400 0.754 RESID 50 (V): N 125.195 125.195 125.808 -0.613 RESID 50 (V): HA 5.182 5.182 4.812 0.370 RESID 50 (V): C 172.614 172.614 173.305 -0.691 RESID 50 (V): CA 58.762 58.762 60.546 -1.784 RESID 50 (V): CB 35.452 35.452 35.478 -0.027 RESID 50 (V): H 9.071 9.071 9.303 -0.232 RESID 51 (T): N 124.648 124.648 124.848 -0.200 RESID 51 (T): HA 5.782 5.782 5.239 0.543 RESID 51 (T): C 174.684 174.684 173.537 1.147 RESID 51 (T): CA 61.248 61.248 61.071 0.177 RESID 51 (T): CB 70.265 70.265 69.727 0.538 RESID 51 (T): H 8.930 8.930 9.005 -0.075 RESID 52 (Y): N 124.648 124.648 123.271 1.377 RESID 52 (Y): HA 5.291 5.291 5.238 0.053 RESID 52 (Y): C 171.408 171.408 173.285 -1.877 RESID 52 (Y): CA 55.245 55.245 55.488 -0.243 RESID 52 (Y): CB 41.754 41.754 41.461 0.293 RESID 52 (Y): H 9.603 9.603 8.327 1.276 RESID 53 (D): N 119.180 119.180 120.413 -1.233 RESID 53 (D): HA 4.965 4.965 5.019 -0.054 RESID 53 (D): CA 50.009 50.009 50.953 -0.944 RESID 53 (D): CB 41.558 41.558 42.069 -0.511 RESID 53 (D): H 8.481 8.481 8.221 0.260 RESID 54 (P): HA 5.373 5.373 4.630 0.743 RESID 54 (P): C 178.311 178.311 176.346 1.965 RESID 54 (P): CA 63.263 63.263 63.786 -0.523 RESID 54 (P): CB 32.243 32.243 31.750 0.493 RESID 55 (K): N 116.992 116.992 118.079 -1.087 RESID 55 (K): HA 4.120 4.120 4.462 -0.342 RESID 55 (K): C 177.802 177.802 178.115 -0.313 RESID 55 (K): CA 57.726 57.726 57.016 0.710 RESID 55 (K): CB 31.865 31.865 34.005 -2.140 RESID 55 (K): H 8.284 8.284 8.046 0.238 RESID 56 (Q): N 115.352 115.352 118.603 -3.251 RESID 56 (Q): HA 4.311 4.311 4.222 0.089 RESID 56 (Q): C 175.031 175.031 176.474 -1.443 RESID 56 (Q): CA 56.756 56.756 58.069 -1.312 RESID 56 (Q): CB 33.752 33.752 30.026 3.726 RESID 56 (Q): H 7.864 7.864 8.847 -0.983 RESID 57 (V): N 120.273 120.273 111.466 8.807 RESID 57 (V): HA 4.393 4.393 4.471 -0.078 RESID 57 (V): C 170.718 170.718 173.842 -3.124 RESID 57 (V): CA 59.772 59.772 59.967 -0.195 RESID 57 (V): CB 34.228 34.228 34.749 -0.521 RESID 57 (V): H 8.172 8.172 7.414 0.758 RESID 58 (S): N 116.992 116.992 114.001 2.991 RESID 58 (S): C 175.377 175.377 175.730 -0.353 RESID 58 (S): CA 55.251 55.251 57.104 -1.853 RESID 58 (S): CB 66.750 66.750 66.043 0.707 RESID 58 (S): H 7.611 7.611 8.159 -0.548 RESID 59 (E): N 120.820 120.820 121.199 -0.379 RESID 59 (E): HA 3.358 3.358 3.863 -0.505 RESID 59 (E): C 178.308 178.308 178.313 -0.005 RESID 59 (E): CA 59.743 59.743 59.352 0.391 RESID 59 (E): CB 29.240 29.240 29.094 0.146 RESID 59 (E): H 8.930 8.930 8.834 0.096 RESID 60 (I): N 118.086 118.086 119.904 -1.818 RESID 60 (I): HA 3.738 3.738 3.666 0.072 RESID 60 (I): C 177.448 177.448 177.740 -0.292 RESID 60 (I): CA 63.749 63.749 64.031 -0.282 RESID 60 (I): CB 37.515 37.515 36.854 0.661 RESID 60 (I): H 7.583 7.583 7.656 -0.073 RESID 61 (T): N 119.727 119.727 115.118 4.609 RESID 61 (T): HA 3.766 3.766 3.934 -0.168 RESID 61 (T): C 177.104 177.104 176.836 0.268 RESID 61 (T): CA 66.264 66.264 66.614 -0.350 RESID 61 (T): CB 68.245 68.245 68.512 -0.267 RESID 61 (T): H 7.471 7.471 7.563 -0.092 RESID 62 (I): N 121.367 121.367 121.333 0.034 RESID 62 (I): HA 3.031 3.031 3.902 -0.871 RESID 62 (I): C 176.756 176.756 176.475 0.281 RESID 62 (I): CA 65.760 65.760 62.550 3.210 RESID 62 (I): CB 38.251 38.251 37.783 0.468 RESID 62 (I): H 7.259 7.259 7.299 -0.040 RESID 63 (Q): N 117.539 117.539 121.704 -4.165 RESID 63 (Q): HA 3.602 3.602 3.784 -0.182 RESID 63 (Q): C 179.172 179.172 178.181 0.991 RESID 63 (Q): CA 59.755 59.755 59.848 -0.093 RESID 63 (Q): CB 27.734 27.734 28.640 -0.906 RESID 63 (Q): H 7.976 7.976 8.780 -0.804 RESID 64 (E): N 119.180 119.180 118.027 1.153 RESID 64 (E): HA 3.874 3.874 4.051 -0.177 RESID 64 (E): C 179.866 179.866 179.148 0.718 RESID 64 (E): CA 59.259 59.259 59.392 -0.133 RESID 64 (E): CB 29.700 29.700 29.170 0.530 RESID 64 (E): H 8.622 8.622 8.369 0.253 RESID 65 (R): N 119.727 119.727 120.283 -0.556 RESID 65 (R): HA 4.093 4.093 4.166 -0.073 RESID 65 (R): C 178.310 178.310 178.836 -0.526 RESID 65 (R): CA 57.256 57.256 58.212 -0.956 RESID 65 (R): CB 28.748 28.748 29.511 -0.763 RESID 65 (R): H 7.891 7.891 7.407 0.484 RESID 66 (I): N 118.086 118.086 120.146 -2.060 RESID 66 (I): HA 3.547 3.547 3.719 -0.172 RESID 66 (I): C 178.311 178.311 177.627 0.684 RESID 66 (I): CA 64.745 64.745 65.174 -0.429 RESID 66 (I): CB 37.681 37.681 37.900 -0.219 RESID 66 (I): H 7.443 7.443 8.249 -0.806 RESID 67 (A): N 121.914 121.914 122.245 -0.331 RESID 67 (A): HA 4.529 4.529 4.439 0.090 RESID 67 (A): C 182.626 182.626 180.196 2.430 RESID 67 (A): CA 54.250 54.250 54.784 -0.534 RESID 67 (A): CB 17.735 17.735 18.347 -0.612 RESID 67 (A): H 8.116 8.116 8.497 -0.381 RESID 68 (A): N 121.367 121.367 121.155 0.212 RESID 68 (A): HA 4.012 4.012 4.180 -0.168 RESID 68 (A): C 179.690 179.690 179.164 0.526 RESID 68 (A): CA 54.259 54.259 54.455 -0.196 RESID 68 (A): CB 18.221 18.221 18.570 -0.349 RESID 68 (A): H 7.948 7.948 7.686 0.262 RESID 69 (L): N 116.445 116.445 116.644 -0.199 RESID 69 (L): HA 4.147 4.147 4.319 -0.172 RESID 69 (L): C 176.931 176.931 177.140 -0.209 RESID 69 (L): CA 55.245 55.245 54.878 0.367 RESID 69 (L): CB 43.241 43.241 41.111 2.130 RESID 69 (L): H 7.247 7.247 7.532 -0.285 RESID 70 (G): N 103.867 103.867 105.563 -1.696 RESID 70 (G): C 173.651 173.651 173.487 0.164 RESID 70 (G): CA 44.472 44.472 44.750 -0.278 RESID 70 (G): H 7.668 7.668 7.865 -0.197 RESID 71 (Y): N 119.180 119.180 117.706 1.474 RESID 71 (Y): C 174.513 174.513 174.667 -0.154 RESID 71 (Y): CA 57.020 57.020 55.538 1.482 RESID 71 (Y): CB 39.502 39.502 41.392 -1.890 RESID 71 (Y): H 6.798 6.798 7.779 -0.981 RESID 72 (T): N 109.883 109.883 113.927 -4.044 RESID 72 (T): C 173.998 173.998 173.651 0.347 RESID 72 (T): CA 60.249 60.249 61.253 -1.004 RESID 72 (T): CB 71.254 71.254 70.753 0.501 RESID 72 (T): H 8.144 8.144 8.490 -0.346 RESID 73 (L): N 122.461 122.461 128.080 -5.619 RESID 73 (L): HA 5.046 5.046 4.891 0.155 RESID 73 (L): C 174.168 174.168 175.966 -1.798 RESID 73 (L): CA 53.252 53.252 54.892 -1.640 RESID 73 (L): CB 43.743 43.743 43.362 0.381 RESID 73 (L): H 8.397 8.397 8.845 -0.448 RESID 74 (A): N 125.195 125.195 129.026 -3.831 RESID 74 (A): HA 4.338 4.338 4.620 -0.282 RESID 74 (A): C 176.931 176.931 174.729 2.202 RESID 74 (A): CA 55.254 55.254 51.316 3.938 RESID 74 (A): CB 18.225 18.225 22.131 -3.906 RESID 74 (A): H 8.200 8.200 8.803 -0.603 RESID 75 (E): N 120.820 120.820 122.848 -2.028 RESID 75 (E): HA 4.474 4.474 4.716 -0.242 RESID 75 (E): CA 54.458 54.458 52.299 2.159 RESID 75 (E): CB 29.591 29.591 32.786 -3.195 RESID 75 (E): H 8.397 8.397 8.586 -0.189 N HA C CA CB H RESID 8 (K): 2.851 -0.298 -0.982 -0.431 0.190 0.529 RESID 9 (T): 2.778 0.834 -0.216 -0.373 1.210 0.091 RESID 10 (Q): 4.295 ----- 0.322 -1.233 2.416 0.862 RESID 11 (Q): -3.381 0.591 1.630 -0.941 0.186 -0.136 RESID 12 (M): -5.979 ----- 0.010 -0.068 -0.037 0.393 RESID 13 (Q): -0.228 ----- 0.490 0.088 -2.135 -0.134 RESID 14 (V): 4.620 ----- 2.178 0.938 -0.819 0.232 RESID 15 (G): 0.895 ----- 0.316 -1.448 ----- 0.327 RESID 16 (G): -5.417 ----- 1.899 0.331 ----- 0.240 RESID 17 (M): -5.444 ----- 2.977 1.526 1.375 0.835 RESID 18 (R): 6.704 ----- -0.904 1.466 1.514 2.450 RESID 19 (C): -2.795 ----- ----- -5.460 3.059 -0.344 RESID 20 (A): ----- ----- ----- -0.846 -1.650 ----- RESID 21 (A): -5.116 0.159 2.628 1.969 -0.065 ----- RESID 22 (C): 8.818 -0.199 1.988 4.145 2.449 -0.991 RESID 23 (A): -3.874 -0.303 0.922 0.478 0.502 -1.455 RESID 24 (S): -2.458 0.100 0.100 -1.302 0.060 -0.713 RESID 25 (S): -0.721 -0.735 1.631 0.906 -0.362 0.184 RESID 26 (I): -0.896 -0.489 -0.111 2.297 0.039 -0.201 RESID 27 (E): -3.334 -0.511 -0.262 0.948 -0.001 -0.334 RESID 28 (R): -2.611 -0.135 2.019 0.295 0.554 0.108 RESID 29 (A): -1.962 -0.374 1.732 0.991 -0.479 0.209 RESID 30 (L): -5.382 -0.062 0.441 0.100 -0.812 -0.192 RESID 31 (E): -0.520 -0.437 0.234 1.067 -0.412 0.053 RESID 32 (R): -2.844 -0.329 -0.214 0.629 -0.509 -1.147 RESID 33 (L): 0.116 0.077 -0.208 -0.920 -0.432 -0.014 RESID 34 (K): 6.367 -0.394 -1.554 1.358 -1.111 0.152 RESID 35 (G): 0.638 ----- 1.152 -0.498 ----- -0.276 RESID 36 (V): 1.675 -0.183 0.172 0.756 -0.778 0.112 RESID 37 (A): 0.817 -0.234 0.863 1.095 -0.611 0.132 RESID 38 (E): -3.427 -0.019 -0.262 -1.298 1.177 -0.303 RESID 39 (A): -1.120 -0.029 -0.519 -0.338 0.795 0.626 RESID 40 (S): -2.156 -0.293 0.596 -1.249 -0.687 -0.382 RESID 41 (V): 7.908 ----- -0.307 -0.108 1.836 1.371 RESID 42 (T): 0.593 -0.279 0.300 -0.401 -0.668 -0.289 RESID 43 (V): 1.579 -0.350 -1.779 -2.778 0.498 -0.006 RESID 44 (A): -1.144 -0.305 1.069 0.624 0.370 0.387 RESID 45 (T): 27.513 -0.012 0.903 -0.810 0.115 -0.713 RESID 46 (G): 0.002 ----- -1.290 0.319 ----- -0.105 RESID 47 (R): 1.980 ----- 1.307 2.433 -1.229 -0.581 RESID 48 (L): 8.920 -0.317 -1.275 -0.283 -1.329 0.008 RESID 49 (T): 5.273 -0.339 0.624 -0.144 -1.269 0.754 RESID 50 (V): -0.613 0.370 -0.691 -1.784 -0.027 -0.232 RESID 51 (T): -0.200 0.543 1.147 0.177 0.538 -0.075 RESID 52 (Y): 1.377 0.053 -1.877 -0.243 0.293 1.276 RESID 53 (D): -1.233 -0.054 ----- -0.944 -0.511 0.260 RESID 54 (P): ----- 0.743 1.965 -0.523 0.493 ----- RESID 55 (K): -1.087 -0.342 -0.313 0.710 -2.140 0.238 RESID 56 (Q): -3.251 0.089 -1.443 -1.312 3.726 -0.983 RESID 57 (V): 8.807 -0.078 -3.124 -0.195 -0.521 0.758 RESID 58 (S): 2.991 ----- -0.353 -1.853 0.707 -0.548 RESID 59 (E): -0.379 -0.505 -0.005 0.391 0.146 0.096 RESID 60 (I): -1.818 0.072 -0.292 -0.282 0.661 -0.073 RESID 61 (T): 4.609 -0.168 0.268 -0.350 -0.267 -0.092 RESID 62 (I): 0.034 -0.871 0.281 3.210 0.468 -0.040 RESID 63 (Q): -4.165 -0.182 0.991 -0.093 -0.906 -0.804 RESID 64 (E): 1.153 -0.177 0.718 -0.133 0.530 0.253 RESID 65 (R): -0.556 -0.073 -0.526 -0.956 -0.763 0.484 RESID 66 (I): -2.060 -0.172 0.684 -0.429 -0.219 -0.806 RESID 67 (A): -0.331 0.090 2.430 -0.534 -0.612 -0.381 RESID 68 (A): 0.212 -0.168 0.526 -0.196 -0.349 0.262 RESID 69 (L): -0.199 -0.172 -0.209 0.367 2.130 -0.285 RESID 70 (G): -1.696 ----- 0.164 -0.278 ----- -0.197 RESID 71 (Y): 1.474 ----- -0.154 1.482 -1.890 -0.981 RESID 72 (T): -4.044 ----- 0.347 -1.004 0.501 -0.346 RESID 73 (L): -5.619 0.155 -1.798 -1.640 0.381 -0.448 RESID 74 (A): -3.831 -0.282 2.202 3.938 -3.906 -0.603 RESID 75 (E): -2.028 -0.242 ----- 2.159 -3.195 -0.189 DATA CS_STAT_INFO N RMS: 4.960 ppm Count: 67 Average Difference: -0.395 +/- 4.982 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 51 Average Difference: 0.131 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.240 ppm Count: 65 Average Difference: -0.322 +/- 1.207 ppm DATA CS_STAT_INFO CA RMS: 1.451 ppm Count: 69 Average Difference: -0.043 +/- 1.461 ppm DATA CS_STAT_INFO CB RMS: 1.328 ppm Count: 64 Average Difference: 0.062 +/- 1.337 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 66 Average Difference: 0.030 +/- 0.621 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 7 (L): N 119.727 119.727 121.738 -2.011 RESID 7 (L): HA 4.338 4.338 4.652 -0.314 RESID 7 (L): C 176.410 176.410 175.590 0.820 RESID 7 (L): CA 54.010 54.010 54.272 -0.262 RESID 7 (L): CB 43.226 43.226 43.014 0.212 RESID 7 (L): H 7.919 7.919 7.891 0.028 RESID 8 (K): N 123.008 123.008 120.057 2.951 RESID 8 (K): HA 4.365 4.365 4.472 -0.107 RESID 8 (K): C 174.512 174.512 175.137 -0.625 RESID 8 (K): CA 54.741 54.741 55.839 -1.098 RESID 8 (K): CB 35.723 35.723 34.337 1.386 RESID 8 (K): H 8.650 8.650 7.924 0.726 RESID 9 (T): N 120.273 120.273 116.513 3.760 RESID 9 (T): HA 5.372 5.372 5.217 0.155 RESID 9 (T): C 174.170 174.170 173.662 0.508 RESID 9 (T): CA 61.756 61.756 60.963 0.793 RESID 9 (T): CB 70.757 70.757 71.057 -0.300 RESID 9 (T): H 8.481 8.481 8.105 0.376 RESID 10 (Q): N 126.836 126.836 124.171 2.665 RESID 10 (Q): C 173.651 173.651 173.469 0.182 RESID 10 (Q): CA 54.236 54.236 54.356 -0.120 RESID 10 (Q): CB 34.484 34.484 32.922 1.562 RESID 10 (Q): H 9.295 9.295 9.006 0.289 RESID 11 (Q): N 121.367 121.367 122.344 -0.977 RESID 11 (Q): HA 5.646 5.646 5.444 0.202 RESID 11 (Q): C 176.069 176.069 175.294 0.775 RESID 11 (Q): CA 53.760 53.760 54.467 -0.707 RESID 11 (Q): CB 31.237 31.237 32.373 -1.135 RESID 11 (Q): H 8.425 8.425 8.654 -0.229 RESID 12 (M): N 120.273 120.273 117.351 2.922 RESID 12 (M): C 173.824 173.824 173.971 -0.147 RESID 12 (M): CA 54.598 54.598 55.136 -0.538 RESID 12 (M): CB 37.258 37.258 35.995 1.263 RESID 12 (M): H 9.294 9.294 8.345 0.949 RESID 13 (Q): N 122.461 122.461 120.598 1.863 RESID 13 (Q): C 174.863 174.863 174.606 0.257 RESID 13 (Q): CA 54.753 54.753 55.904 -1.151 RESID 13 (Q): CB 30.243 30.243 30.394 -0.151 RESID 13 (Q): H 8.790 8.790 8.508 0.282 RESID 14 (V): N 126.289 126.289 121.559 4.730 RESID 14 (V): C 176.586 176.586 175.970 0.616 RESID 14 (V): CA 61.255 61.255 61.320 -0.065 RESID 14 (V): CB 33.467 33.467 35.301 -1.834 RESID 14 (V): H 8.930 8.930 8.487 0.443 RESID 15 (G): N 117.539 117.539 114.239 3.300 RESID 15 (G): C 173.997 173.997 174.280 -0.283 RESID 15 (G): CA 44.245 44.245 47.157 -2.912 RESID 15 (G): H 9.351 9.351 8.791 0.560 RESID 16 (G): N 107.149 107.149 105.907 1.242 RESID 16 (G): C 176.067 176.067 174.020 2.047 RESID 16 (G): CA 45.256 45.256 44.750 0.506 RESID 16 (G): H 8.284 8.284 7.871 0.413 RESID 17 (M): N 118.633 118.633 115.677 2.956 RESID 17 (M): C 177.102 177.102 175.152 1.950 RESID 17 (M): CA 57.740 57.740 54.050 3.690 RESID 17 (M): CB 34.243 34.243 33.287 0.956 RESID 17 (M): H 8.509 8.509 7.241 1.268 RESID 18 (R): N 126.836 126.836 114.621 12.215 RESID 18 (R): C 175.032 175.032 177.302 -2.270 RESID 18 (R): CA 57.239 57.239 57.094 0.145 RESID 18 (R): CB 32.744 32.744 30.048 2.696 RESID 18 (R): H 10.782 10.782 7.420 3.362 RESID 19 (C): N 114.805 114.805 119.264 -4.459 RESID 19 (C): CA 56.217 56.217 60.735 -4.518 RESID 19 (C): CB 30.413 30.413 28.164 2.249 RESID 19 (C): H 8.425 8.425 8.077 0.348 RESID 20 (A): CA 51.257 51.257 52.095 -0.838 RESID 20 (A): CB 19.247 19.247 19.662 -0.415 RESID 21 (A): N 118.906 118.906 122.132 -3.226 RESID 21 (A): HA 4.147 4.147 4.240 -0.093 RESID 21 (A): C 180.553 180.553 177.747 2.806 RESID 21 (A): CA 54.756 54.756 52.623 2.133 RESID 21 (A): CB 18.233 18.233 17.169 1.064 RESID 22 (C): N 121.914 121.914 118.274 3.640 RESID 22 (C): HA 3.821 3.821 4.231 -0.410 RESID 22 (C): C 177.966 177.966 175.634 2.332 RESID 22 (C): CA 64.748 64.748 59.729 5.019 RESID 22 (C): CB 29.245 29.245 26.329 2.916 RESID 22 (C): H 7.640 7.640 7.989 -0.349 RESID 23 (A): N 119.180 119.180 123.464 -4.284 RESID 23 (A): HA 3.603 3.603 3.995 -0.392 RESID 23 (A): C 179.173 179.173 179.210 -0.037 RESID 23 (A): CA 55.258 55.258 54.909 0.349 RESID 23 (A): CB 18.741 18.741 18.305 0.436 RESID 23 (A): H 6.629 6.629 8.427 -1.798 RESID 24 (S): N 112.618 112.618 114.290 -1.672 RESID 24 (S): HA 4.147 4.147 4.102 0.045 RESID 24 (S): C 176.764 176.764 176.323 0.441 RESID 24 (S): CA 61.259 61.259 61.521 -0.262 RESID 24 (S): CB 62.754 62.754 62.940 -0.186 RESID 24 (S): H 7.752 7.752 7.926 -0.174 RESID 25 (S): N 116.992 116.992 116.762 0.230 RESID 25 (S): HA 3.521 3.521 4.382 -0.861 RESID 25 (S): C 177.448 177.448 175.081 2.367 RESID 25 (S): CA 61.870 61.870 61.312 0.557 RESID 25 (S): CB 62.751 62.751 62.529 0.222 RESID 25 (S): H 7.989 7.989 7.896 0.093 RESID 26 (I): N 122.461 122.461 122.967 -0.506 RESID 26 (I): HA 3.330 3.330 3.999 -0.669 RESID 26 (I): C 176.930 176.930 177.546 -0.616 RESID 26 (I): CA 66.255 66.255 62.914 3.341 RESID 26 (I): CB 38.237 38.237 37.321 0.916 RESID 26 (I): H 7.583 7.583 7.077 0.506 RESID 27 (E): N 116.992 116.992 120.821 -3.829 RESID 27 (E): HA 3.466 3.466 3.929 -0.463 RESID 27 (E): C 178.916 178.916 179.017 -0.101 RESID 27 (E): CA 60.753 60.753 60.018 0.735 RESID 27 (E): CB 29.707 29.707 29.671 0.036 RESID 27 (E): H 8.004 8.004 8.452 -0.448 RESID 28 (R): N 114.805 114.805 119.356 -4.551 RESID 28 (R): HA 3.956 3.956 4.068 -0.112 RESID 28 (R): C 179.517 179.517 177.705 1.812 RESID 28 (R): CA 58.752 58.752 59.300 -0.548 RESID 28 (R): CB 30.746 30.746 30.291 0.455 RESID 28 (R): H 8.256 8.256 8.501 -0.245 RESID 29 (A): N 118.633 118.633 121.831 -3.198 RESID 29 (A): HA 3.957 3.957 4.336 -0.379 RESID 29 (A): C 181.073 181.073 179.430 1.643 RESID 29 (A): CA 54.749 54.749 54.373 0.376 RESID 29 (A): CB 18.729 18.729 18.614 0.115 RESID 29 (A): H 7.555 7.555 7.580 -0.025 RESID 30 (L): N 115.899 115.899 120.667 -4.768 RESID 30 (L): HA 3.984 3.984 4.095 -0.111 RESID 30 (L): C 178.658 178.658 178.496 0.162 RESID 30 (L): CA 57.221 57.221 57.756 -0.535 RESID 30 (L): CB 41.248 41.248 42.180 -0.932 RESID 30 (L): H 7.976 7.976 8.543 -0.567 RESID 31 (E): N 115.899 115.899 115.032 0.867 RESID 31 (E): HA 3.738 3.738 4.183 -0.445 RESID 31 (E): C 177.793 177.793 177.520 0.273 RESID 31 (E): CA 58.727 58.727 58.042 0.685 RESID 31 (E): CB 29.241 29.241 29.939 -0.698 RESID 31 (E): H 8.116 8.116 8.114 0.002 RESID 32 (R): N 114.258 114.258 117.849 -3.591 RESID 32 (R): HA 4.147 4.147 4.455 -0.308 RESID 32 (R): C 176.757 176.757 176.921 -0.164 RESID 32 (R): CA 56.250 56.250 56.590 -0.341 RESID 32 (R): CB 30.744 30.744 32.124 -1.381 RESID 32 (R): H 6.854 6.854 7.758 -0.904 RESID 33 (L): N 123.008 123.008 120.079 2.929 RESID 33 (L): HA 4.202 4.202 4.419 -0.217 RESID 33 (L): C 176.412 176.412 176.461 -0.049 RESID 33 (L): CA 54.249 54.249 55.295 -1.046 RESID 33 (L): CB 41.739 41.739 42.104 -0.365 RESID 33 (L): H 7.501 7.501 7.760 -0.259 RESID 34 (K): N 127.383 127.383 121.924 5.459 RESID 34 (K): HA 3.874 3.874 4.199 -0.325 RESID 34 (K): C 176.412 176.412 178.245 -1.833 RESID 34 (K): CA 58.242 58.242 57.251 0.991 RESID 34 (K): CB 31.746 31.746 32.922 -1.177 RESID 34 (K): H 8.341 8.341 8.304 0.037 RESID 35 (G): N 111.524 111.524 111.463 0.061 RESID 35 (G): C 175.715 175.715 174.170 1.545 RESID 35 (G): CA 45.488 45.488 45.970 -0.482 RESID 35 (G): H 8.509 8.509 8.853 -0.344 RESID 36 (V): N 122.461 122.461 122.907 -0.446 RESID 36 (V): HA 3.874 3.874 4.085 -0.211 RESID 36 (V): C 175.032 175.032 175.071 -0.039 RESID 36 (V): CA 63.757 63.757 63.255 0.502 RESID 36 (V): CB 31.250 31.250 31.407 -0.157 RESID 36 (V): H 7.892 7.892 7.627 0.265 RESID 37 (A): N 131.758 131.758 129.341 2.417 RESID 37 (A): HA 4.365 4.365 4.620 -0.255 RESID 37 (A): C 177.619 177.619 176.913 0.706 RESID 37 (A): CA 53.246 53.246 52.041 1.205 RESID 37 (A): CB 20.722 20.722 21.503 -0.781 RESID 37 (A): H 9.042 9.042 9.026 0.016 RESID 38 (E): N 114.258 114.258 118.209 -3.951 RESID 38 (E): HA 4.501 4.501 4.600 -0.099 RESID 38 (E): C 173.651 173.651 173.781 -0.130 RESID 38 (E): CA 55.577 55.577 56.145 -0.568 RESID 38 (E): CB 33.666 33.666 33.450 0.216 RESID 38 (E): H 7.555 7.555 7.685 -0.130 RESID 39 (A): N 125.742 125.742 124.974 0.768 RESID 39 (A): HA 5.101 5.101 5.039 0.062 RESID 39 (A): C 175.033 175.033 175.694 -0.661 RESID 39 (A): CA 51.280 51.280 51.522 -0.242 RESID 39 (A): CB 23.237 23.237 22.270 0.967 RESID 39 (A): H 9.014 9.014 8.367 0.647 RESID 40 (S): N 113.711 113.711 116.600 -2.889 RESID 40 (S): HA 4.855 4.855 5.076 -0.221 RESID 40 (S): C 173.824 173.824 174.106 -0.282 RESID 40 (S): CA 56.254 56.254 58.075 -1.821 RESID 40 (S): CB 65.255 65.255 65.656 -0.401 RESID 40 (S): H 8.481 8.481 8.912 -0.431 RESID 41 (V): N 129.570 129.570 122.235 7.335 RESID 41 (V): C 175.204 175.204 175.596 -0.392 RESID 41 (V): CA 60.265 60.265 61.416 -1.151 RESID 41 (V): CB 33.743 33.743 32.261 1.482 RESID 41 (V): H 10.164 10.164 9.258 0.906 RESID 42 (T): N 123.008 123.008 123.469 -0.461 RESID 42 (T): HA 4.392 4.392 4.633 -0.241 RESID 42 (T): C 175.030 175.030 174.716 0.314 RESID 42 (T): CA 60.760 60.760 61.424 -0.664 RESID 42 (T): CB 69.255 69.255 69.053 0.202 RESID 42 (T): H 8.453 8.453 8.561 -0.108 RESID 43 (V): N 128.476 128.476 126.109 2.367 RESID 43 (V): HA 3.302 3.302 3.652 -0.350 RESID 43 (V): C 176.067 176.067 177.018 -0.951 RESID 43 (V): CA 63.268 63.268 65.025 -1.757 RESID 43 (V): CB 32.227 32.227 32.152 0.075 RESID 43 (V): H 8.789 8.789 8.598 0.191 RESID 44 (A): N 119.180 119.180 120.935 -1.755 RESID 44 (A): HA 3.984 3.984 4.175 -0.191 RESID 44 (A): C 179.167 179.167 178.951 0.216 RESID 44 (A): CA 55.225 55.225 54.465 0.759 RESID 44 (A): CB 18.995 18.995 18.204 0.791 RESID 44 (A): H 8.509 8.509 7.923 0.586 RESID 45 (T): N 135.586 135.586 107.249 28.337 RESID 45 (T): HA 4.338 4.338 4.338 0.000 RESID 45 (T): C 176.237 176.237 175.549 0.688 RESID 45 (T): CA 60.254 60.254 61.878 -1.624 RESID 45 (T): CB 70.261 70.261 69.647 0.614 RESID 45 (T): H 6.713 6.713 7.770 -1.057 RESID 46 (G): N 110.977 110.977 112.012 -1.035 RESID 46 (G): C 172.096 172.096 173.148 -1.052 RESID 46 (G): CA 46.225 46.225 45.606 0.619 RESID 46 (G): H 7.835 7.835 8.020 -0.185 RESID 47 (R): N 118.086 118.086 116.847 1.239 RESID 47 (R): C 175.032 175.032 173.774 1.258 RESID 47 (R): CA 56.250 56.250 53.678 2.572 RESID 47 (R): CB 31.739 31.739 33.614 -1.875 RESID 47 (R): H 7.303 7.303 7.810 -0.507 RESID 48 (L): N 129.023 129.023 119.139 9.884 RESID 48 (L): HA 5.019 5.019 5.160 -0.141 RESID 48 (L): C 175.033 175.033 175.235 -0.202 RESID 48 (L): CA 53.250 53.250 54.045 -0.795 RESID 48 (L): CB 45.081 45.081 46.982 -1.901 RESID 48 (L): H 8.986 8.986 7.994 0.992 RESID 49 (T): N 123.008 123.008 118.157 4.851 RESID 49 (T): HA 4.964 4.964 5.371 -0.407 RESID 49 (T): C 173.475 173.475 172.508 0.967 RESID 49 (T): CA 61.752 61.752 61.630 0.122 RESID 49 (T): CB 69.756 69.756 71.587 -1.831 RESID 49 (T): H 9.154 9.154 8.321 0.833 RESID 50 (V): N 125.195 125.195 125.788 -0.593 RESID 50 (V): HA 5.182 5.182 5.032 0.150 RESID 50 (V): C 172.614 172.614 173.473 -0.859 RESID 50 (V): CA 58.762 58.762 60.130 -1.368 RESID 50 (V): CB 35.452 35.452 36.364 -0.912 RESID 50 (V): H 9.071 9.071 9.200 -0.129 RESID 51 (T): N 124.648 124.648 124.567 0.081 RESID 51 (T): HA 5.782 5.782 5.406 0.376 RESID 51 (T): C 174.684 174.684 173.490 1.194 RESID 51 (T): CA 61.248 61.248 61.174 0.074 RESID 51 (T): CB 70.265 70.265 70.764 -0.500 RESID 51 (T): H 8.930 8.930 9.141 -0.211 RESID 52 (Y): N 124.648 124.648 121.732 2.916 RESID 52 (Y): HA 5.291 5.291 5.251 0.040 RESID 52 (Y): C 171.408 171.408 172.718 -1.310 RESID 52 (Y): CA 55.245 55.245 56.017 -0.772 RESID 52 (Y): CB 41.754 41.754 40.986 0.768 RESID 52 (Y): H 9.603 9.603 8.904 0.699 RESID 53 (D): N 119.180 119.180 121.674 -2.494 RESID 53 (D): HA 4.965 4.965 5.082 -0.117 RESID 53 (D): CA 50.009 50.009 50.567 -0.558 RESID 53 (D): CB 41.558 41.558 42.537 -0.979 RESID 53 (D): H 8.481 8.481 8.388 0.093 RESID 54 (P): HA 5.373 5.373 4.833 0.540 RESID 54 (P): C 178.311 178.311 176.516 1.795 RESID 54 (P): CA 63.263 63.263 63.911 -0.648 RESID 54 (P): CB 32.243 32.243 31.770 0.473 RESID 55 (K): N 116.992 116.992 118.492 -1.500 RESID 55 (K): HA 4.120 4.120 4.385 -0.265 RESID 55 (K): C 177.802 177.802 177.666 0.136 RESID 55 (K): CA 57.726 57.726 56.880 0.846 RESID 55 (K): CB 31.865 31.865 33.820 -1.955 RESID 55 (K): H 8.284 8.284 7.789 0.495 RESID 56 (Q): N 115.352 115.352 118.515 -3.163 RESID 56 (Q): HA 4.311 4.311 4.424 -0.113 RESID 56 (Q): C 175.031 175.031 176.249 -1.218 RESID 56 (Q): CA 56.756 56.756 56.790 -0.034 RESID 56 (Q): CB 33.752 33.752 30.659 3.093 RESID 56 (Q): H 7.864 7.864 8.636 -0.772 RESID 57 (V): N 120.273 120.273 113.946 6.327 RESID 57 (V): HA 4.393 4.393 4.596 -0.203 RESID 57 (V): C 170.718 170.718 173.693 -2.975 RESID 57 (V): CA 59.772 59.772 59.852 -0.080 RESID 57 (V): CB 34.228 34.228 34.973 -0.745 RESID 57 (V): H 8.172 8.172 7.703 0.469 RESID 58 (S): N 116.992 116.992 113.855 3.137 RESID 58 (S): C 175.377 175.377 175.196 0.181 RESID 58 (S): CA 55.251 55.251 57.248 -1.997 RESID 58 (S): CB 66.750 66.750 66.092 0.658 RESID 58 (S): H 7.611 7.611 8.262 -0.651 RESID 59 (E): N 120.820 120.820 121.983 -1.163 RESID 59 (E): HA 3.358 3.358 3.733 -0.375 RESID 59 (E): C 178.308 178.308 177.417 0.891 RESID 59 (E): CA 59.743 59.743 58.423 1.320 RESID 59 (E): CB 29.240 29.240 28.278 0.962 RESID 59 (E): H 8.930 8.930 8.707 0.223 RESID 60 (I): N 118.086 118.086 120.988 -2.902 RESID 60 (I): HA 3.738 3.738 3.756 -0.018 RESID 60 (I): C 177.448 177.448 178.022 -0.574 RESID 60 (I): CA 63.749 63.749 63.568 0.181 RESID 60 (I): CB 37.515 37.515 36.586 0.929 RESID 60 (I): H 7.583 7.583 7.587 -0.004 RESID 61 (T): N 119.727 119.727 115.533 4.194 RESID 61 (T): HA 3.766 3.766 3.975 -0.209 RESID 61 (T): C 177.104 177.104 176.647 0.457 RESID 61 (T): CA 66.264 66.264 66.746 -0.481 RESID 61 (T): CB 68.245 68.245 68.564 -0.319 RESID 61 (T): H 7.471 7.471 7.800 -0.329 RESID 62 (I): N 121.367 121.367 121.766 -0.399 RESID 62 (I): HA 3.031 3.031 3.733 -0.702 RESID 62 (I): C 176.756 176.756 176.745 0.011 RESID 62 (I): CA 65.760 65.760 63.694 2.066 RESID 62 (I): CB 38.251 38.251 37.670 0.581 RESID 62 (I): H 7.259 7.259 7.728 -0.469 RESID 63 (Q): N 117.539 117.539 120.830 -3.291 RESID 63 (Q): HA 3.602 3.602 3.848 -0.246 RESID 63 (Q): C 179.172 179.172 178.285 0.887 RESID 63 (Q): CA 59.755 59.755 59.580 0.175 RESID 63 (Q): CB 27.734 27.734 28.344 -0.610 RESID 63 (Q): H 7.976 7.976 8.368 -0.392 RESID 64 (E): N 119.180 119.180 116.759 2.421 RESID 64 (E): HA 3.874 3.874 4.161 -0.287 RESID 64 (E): C 179.866 179.866 178.176 1.690 RESID 64 (E): CA 59.259 59.259 58.039 1.220 RESID 64 (E): CB 29.700 29.700 29.345 0.356 RESID 64 (E): H 8.622 8.622 8.227 0.395 RESID 65 (R): N 119.727 119.727 119.729 -0.002 RESID 65 (R): HA 4.093 4.093 4.371 -0.278 RESID 65 (R): C 178.310 178.310 177.906 0.404 RESID 65 (R): CA 57.256 57.256 57.299 -0.043 RESID 65 (R): CB 28.748 28.748 30.476 -1.728 RESID 65 (R): H 7.891 7.891 7.421 0.470 RESID 66 (I): N 118.086 118.086 121.114 -3.028 RESID 66 (I): HA 3.547 3.547 3.702 -0.155 RESID 66 (I): C 178.311 178.311 177.705 0.606 RESID 66 (I): CA 64.745 64.745 65.564 -0.819 RESID 66 (I): CB 37.681 37.681 37.811 -0.130 RESID 66 (I): H 7.443 7.443 8.439 -0.996 RESID 67 (A): N 121.914 121.914 121.938 -0.024 RESID 67 (A): HA 4.529 4.529 4.430 0.099 RESID 67 (A): C 182.626 182.626 180.053 2.573 RESID 67 (A): CA 54.250 54.250 54.916 -0.666 RESID 67 (A): CB 17.735 17.735 18.329 -0.595 RESID 67 (A): H 8.116 8.116 8.318 -0.202 RESID 68 (A): N 121.367 121.367 121.331 0.036 RESID 68 (A): HA 4.012 4.012 4.204 -0.192 RESID 68 (A): C 179.690 179.690 179.132 0.558 RESID 68 (A): CA 54.259 54.259 54.189 0.070 RESID 68 (A): CB 18.221 18.221 18.482 -0.261 RESID 68 (A): H 7.948 7.948 7.772 0.176 RESID 69 (L): N 116.445 116.445 117.437 -0.992 RESID 69 (L): HA 4.147 4.147 4.200 -0.053 RESID 69 (L): C 176.931 176.931 176.710 0.221 RESID 69 (L): CA 55.245 55.245 54.761 0.483 RESID 69 (L): CB 43.241 43.241 41.973 1.268 RESID 69 (L): H 7.247 7.247 7.634 -0.387 RESID 70 (G): N 103.867 103.867 104.828 -0.961 RESID 70 (G): C 173.651 173.651 174.387 -0.736 RESID 70 (G): CA 44.472 44.472 44.821 -0.349 RESID 70 (G): H 7.668 7.668 7.522 0.146 RESID 71 (Y): N 119.180 119.180 120.123 -0.943 RESID 71 (Y): C 174.513 174.513 175.400 -0.887 RESID 71 (Y): CA 57.020 57.020 56.926 0.094 RESID 71 (Y): CB 39.502 39.502 40.402 -0.900 RESID 71 (Y): H 6.798 6.798 7.924 -1.126 RESID 72 (T): N 109.883 109.883 110.315 -0.432 RESID 72 (T): C 173.998 173.998 173.255 0.743 RESID 72 (T): CA 60.249 60.249 60.397 -0.148 RESID 72 (T): CB 71.254 71.254 70.894 0.360 RESID 72 (T): H 8.144 8.144 8.287 -0.143 RESID 73 (L): N 122.461 122.461 117.352 5.109 RESID 73 (L): HA 5.046 5.046 5.061 -0.015 RESID 73 (L): C 174.168 174.168 175.335 -1.167 RESID 73 (L): CA 53.252 53.252 53.223 0.029 RESID 73 (L): CB 43.743 43.743 45.696 -1.953 RESID 73 (L): H 8.397 8.397 8.306 0.091 RESID 74 (A): N 125.195 125.195 123.430 1.765 RESID 74 (A): HA 4.338 4.338 4.653 -0.315 RESID 74 (A): C 176.931 176.931 175.956 0.975 RESID 74 (A): CA 55.254 55.254 51.430 3.824 RESID 74 (A): CB 18.225 18.225 19.840 -1.615 RESID 74 (A): H 8.200 8.200 8.745 -0.545 RESID 75 (E): N 120.820 120.820 124.501 -3.681 RESID 75 (E): HA 4.474 4.474 4.660 -0.186 RESID 75 (E): CA 54.458 54.458 52.334 2.124 RESID 75 (E): CB 29.591 29.591 30.451 -0.860 RESID 75 (E): H 8.397 8.397 8.577 -0.180 N HA C CA CB H RESID 8 (K): 2.951 -0.107 -0.625 -1.098 1.386 0.726 RESID 9 (T): 3.760 0.155 0.508 0.793 -0.300 0.376 RESID 10 (Q): 2.665 ----- 0.182 -0.120 1.562 0.289 RESID 11 (Q): -0.977 0.202 0.775 -0.707 -1.135 -0.229 RESID 12 (M): 2.922 ----- -0.147 -0.538 1.263 0.949 RESID 13 (Q): 1.863 ----- 0.257 -1.151 -0.151 0.282 RESID 14 (V): 4.730 ----- 0.616 -0.065 -1.834 0.443 RESID 15 (G): 3.300 ----- -0.283 -2.912 ----- 0.560 RESID 16 (G): 1.242 ----- 2.047 0.506 ----- 0.413 RESID 17 (M): 2.956 ----- 1.950 3.690 0.956 1.268 RESID 18 (R): 12.215 ----- -2.270 0.145 2.696 3.362 RESID 19 (C): -4.459 ----- ----- -4.518 2.249 0.348 RESID 20 (A): ----- ----- ----- -0.838 -0.415 ----- RESID 21 (A): -3.226 -0.093 2.806 2.133 1.064 ----- RESID 22 (C): 3.640 -0.410 2.332 5.019 2.916 -0.349 RESID 23 (A): -4.284 -0.392 -0.037 0.349 0.436 -1.798 RESID 24 (S): -1.672 0.045 0.441 -0.262 -0.186 -0.174 RESID 25 (S): 0.230 -0.861 2.367 0.557 0.222 0.093 RESID 26 (I): -0.506 -0.669 -0.616 3.341 0.916 0.506 RESID 27 (E): -3.829 -0.463 -0.101 0.735 0.036 -0.448 RESID 28 (R): -4.551 -0.112 1.812 -0.548 0.455 -0.245 RESID 29 (A): -3.198 -0.379 1.643 0.376 0.115 -0.025 RESID 30 (L): -4.768 -0.111 0.162 -0.535 -0.932 -0.567 RESID 31 (E): 0.867 -0.445 0.273 0.685 -0.698 0.002 RESID 32 (R): -3.591 -0.308 -0.164 -0.341 -1.381 -0.904 RESID 33 (L): 2.929 -0.217 -0.049 -1.046 -0.365 -0.259 RESID 34 (K): 5.459 -0.325 -1.833 0.991 -1.177 0.037 RESID 35 (G): 0.061 ----- 1.545 -0.482 ----- -0.344 RESID 36 (V): -0.446 -0.211 -0.039 0.502 -0.157 0.265 RESID 37 (A): 2.417 -0.255 0.706 1.205 -0.781 0.016 RESID 38 (E): -3.951 -0.099 -0.130 -0.568 0.216 -0.130 RESID 39 (A): 0.768 0.062 -0.661 -0.242 0.967 0.647 RESID 40 (S): -2.889 -0.221 -0.282 -1.821 -0.401 -0.431 RESID 41 (V): 7.335 ----- -0.392 -1.151 1.482 0.906 RESID 42 (T): -0.461 -0.241 0.314 -0.664 0.202 -0.108 RESID 43 (V): 2.367 -0.350 -0.951 -1.757 0.075 0.191 RESID 44 (A): -1.755 -0.191 0.216 0.759 0.791 0.586 RESID 45 (T): 28.337 0.000 0.688 -1.624 0.614 -1.057 RESID 46 (G): -1.035 ----- -1.052 0.619 ----- -0.185 RESID 47 (R): 1.239 ----- 1.258 2.572 -1.875 -0.507 RESID 48 (L): 9.884 -0.141 -0.202 -0.795 -1.901 0.992 RESID 49 (T): 4.851 -0.407 0.967 0.122 -1.831 0.833 RESID 50 (V): -0.593 0.150 -0.859 -1.368 -0.912 -0.129 RESID 51 (T): 0.081 0.376 1.194 0.074 -0.500 -0.211 RESID 52 (Y): 2.916 0.040 -1.310 -0.772 0.768 0.699 RESID 53 (D): -2.494 -0.117 ----- -0.558 -0.979 0.093 RESID 54 (P): ----- 0.540 1.795 -0.648 0.473 ----- RESID 55 (K): -1.500 -0.265 0.136 0.846 -1.955 0.495 RESID 56 (Q): -3.163 -0.113 -1.218 -0.034 3.093 -0.772 RESID 57 (V): 6.327 -0.203 -2.975 -0.080 -0.745 0.469 RESID 58 (S): 3.137 ----- 0.181 -1.997 0.658 -0.651 RESID 59 (E): -1.163 -0.375 0.891 1.320 0.962 0.223 RESID 60 (I): -2.902 -0.018 -0.574 0.181 0.929 -0.004 RESID 61 (T): 4.194 -0.209 0.457 -0.481 -0.319 -0.329 RESID 62 (I): -0.399 -0.702 0.011 2.066 0.581 -0.469 RESID 63 (Q): -3.291 -0.246 0.887 0.175 -0.610 -0.392 RESID 64 (E): 2.421 -0.287 1.690 1.220 0.356 0.395 RESID 65 (R): -0.002 -0.278 0.404 -0.043 -1.728 0.470 RESID 66 (I): -3.028 -0.155 0.606 -0.819 -0.130 -0.996 RESID 67 (A): -0.024 0.099 2.573 -0.666 -0.595 -0.202 RESID 68 (A): 0.036 -0.192 0.558 0.070 -0.261 0.176 RESID 69 (L): -0.992 -0.053 0.221 0.483 1.268 -0.387 RESID 70 (G): -0.961 ----- -0.736 -0.349 ----- 0.146 RESID 71 (Y): -0.943 ----- -0.887 0.094 -0.900 -1.126 RESID 72 (T): -0.432 ----- 0.743 -0.148 0.360 -0.143 RESID 73 (L): 5.109 -0.015 -1.167 0.029 -1.953 0.091 RESID 74 (A): 1.765 -0.315 0.975 3.824 -1.615 -0.545 RESID 75 (E): -3.681 -0.186 ----- 2.124 -0.860 -0.180 DATA CS_STAT_INFO N RMS: 4.920 ppm Count: 67 Average Difference: -0.922 +/- 4.869 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 51 Average Difference: 0.184 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 1.161 ppm Count: 65 Average Difference: -0.284 +/- 1.134 ppm DATA CS_STAT_INFO CA RMS: 1.477 ppm Count: 69 Average Difference: -0.081 +/- 1.486 ppm DATA CS_STAT_INFO CB RMS: 1.176 ppm Count: 64 Average Difference: -0.011 +/- 1.185 ppm DATA CS_STAT_INFO HN RMS: 0.691 ppm Count: 66 Average Difference: -0.047 +/- 0.695 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 7 (L): N 119.727 119.727 121.410 -1.683 RESID 7 (L): HA 4.338 4.338 4.340 -0.002 RESID 7 (L): C 176.410 176.410 176.562 -0.152 RESID 7 (L): CA 54.010 54.010 54.879 -0.869 RESID 7 (L): CB 43.226 43.226 43.199 0.027 RESID 7 (L): H 7.919 7.919 8.431 -0.512 RESID 8 (K): N 123.008 123.008 121.526 1.482 RESID 8 (K): HA 4.365 4.365 4.486 -0.121 RESID 8 (K): C 174.512 174.512 174.888 -0.376 RESID 8 (K): CA 54.741 54.741 54.955 -0.214 RESID 8 (K): CB 35.723 35.723 34.343 1.380 RESID 8 (K): H 8.650 8.650 8.173 0.477 RESID 9 (T): N 120.273 120.273 117.303 2.970 RESID 9 (T): HA 5.372 5.372 4.979 0.393 RESID 9 (T): C 174.170 174.170 173.994 0.176 RESID 9 (T): CA 61.756 61.756 60.498 1.258 RESID 9 (T): CB 70.757 70.757 70.072 0.685 RESID 9 (T): H 8.481 8.481 8.296 0.185 RESID 10 (Q): N 126.836 126.836 124.308 2.528 RESID 10 (Q): C 173.651 173.651 173.338 0.313 RESID 10 (Q): CA 54.236 54.236 55.346 -1.110 RESID 10 (Q): CB 34.484 34.484 32.708 1.776 RESID 10 (Q): H 9.295 9.295 8.714 0.581 RESID 11 (Q): N 121.367 121.367 122.416 -1.049 RESID 11 (Q): HA 5.646 5.646 5.425 0.221 RESID 11 (Q): C 176.069 176.069 174.841 1.228 RESID 11 (Q): CA 53.760 53.760 54.218 -0.458 RESID 11 (Q): CB 31.237 31.237 32.268 -1.031 RESID 11 (Q): H 8.425 8.425 8.552 -0.127 RESID 12 (M): N 120.273 120.273 115.365 4.908 RESID 12 (M): C 173.824 173.824 174.123 -0.299 RESID 12 (M): CA 54.598 54.598 55.480 -0.881 RESID 12 (M): CB 37.258 37.258 36.072 1.186 RESID 12 (M): H 9.294 9.294 8.829 0.465 RESID 13 (Q): N 122.461 122.461 121.063 1.398 RESID 13 (Q): C 174.863 174.863 174.192 0.671 RESID 13 (Q): CA 54.753 54.753 55.913 -1.160 RESID 13 (Q): CB 30.243 30.243 30.258 -0.015 RESID 13 (Q): H 8.790 8.790 8.522 0.268 RESID 14 (V): N 126.289 126.289 123.886 2.403 RESID 14 (V): C 176.586 176.586 175.767 0.819 RESID 14 (V): CA 61.255 61.255 61.397 -0.142 RESID 14 (V): CB 33.467 33.467 35.222 -1.755 RESID 14 (V): H 8.930 8.930 8.519 0.411 RESID 15 (G): N 117.539 117.539 114.446 3.093 RESID 15 (G): C 173.997 173.997 175.426 -1.429 RESID 15 (G): CA 44.245 44.245 44.901 -0.656 RESID 15 (G): H 9.351 9.351 8.768 0.583 RESID 16 (G): N 107.149 107.149 112.537 -5.388 RESID 16 (G): C 176.067 176.067 176.177 -0.110 RESID 16 (G): CA 45.256 45.256 46.361 -1.105 RESID 16 (G): H 8.284 8.284 8.678 -0.394 RESID 17 (M): N 118.633 118.633 118.416 0.217 RESID 17 (M): C 177.102 177.102 177.701 -0.599 RESID 17 (M): CA 57.740 57.740 56.885 0.855 RESID 17 (M): CB 34.243 34.243 31.552 2.691 RESID 17 (M): H 8.509 8.509 7.649 0.860 RESID 18 (R): N 126.836 126.836 116.475 10.361 RESID 18 (R): C 175.032 175.032 176.761 -1.729 RESID 18 (R): CA 57.239 57.239 57.124 0.115 RESID 18 (R): CB 32.744 32.744 29.767 2.977 RESID 18 (R): H 10.782 10.782 8.014 2.768 RESID 19 (C): N 114.805 114.805 118.375 -3.570 RESID 19 (C): CA 56.217 56.217 58.102 -1.885 RESID 19 (C): CB 30.413 30.413 29.621 0.792 RESID 19 (C): H 8.425 8.425 7.793 0.632 RESID 20 (A): CA 51.257 51.257 53.601 -2.344 RESID 20 (A): CB 19.247 19.247 18.631 0.616 RESID 21 (A): N 118.906 118.906 126.270 -7.364 RESID 21 (A): HA 4.147 4.147 3.908 0.239 RESID 21 (A): C 180.553 180.553 178.153 2.400 RESID 21 (A): CA 54.756 54.756 53.406 1.350 RESID 21 (A): CB 18.233 18.233 17.063 1.170 RESID 22 (C): N 121.914 121.914 118.476 3.438 RESID 22 (C): HA 3.821 3.821 4.286 -0.465 RESID 22 (C): C 177.966 177.966 176.709 1.257 RESID 22 (C): CA 64.748 64.748 62.467 2.281 RESID 22 (C): CB 29.245 29.245 27.319 1.926 RESID 22 (C): H 7.640 7.640 7.943 -0.303 RESID 23 (A): N 119.180 119.180 122.342 -3.162 RESID 23 (A): HA 3.603 3.603 4.002 -0.399 RESID 23 (A): C 179.173 179.173 178.578 0.595 RESID 23 (A): CA 55.258 55.258 54.458 0.800 RESID 23 (A): CB 18.741 18.741 17.975 0.766 RESID 23 (A): H 6.629 6.629 8.495 -1.866 RESID 24 (S): N 112.618 112.618 114.437 -1.819 RESID 24 (S): HA 4.147 4.147 4.109 0.038 RESID 24 (S): C 176.764 176.764 176.858 -0.094 RESID 24 (S): CA 61.259 61.259 61.505 -0.246 RESID 24 (S): CB 62.754 62.754 62.875 -0.121 RESID 24 (S): H 7.752 7.752 7.757 -0.005 RESID 25 (S): N 116.992 116.992 117.309 -0.317 RESID 25 (S): HA 3.521 3.521 4.273 -0.752 RESID 25 (S): C 177.448 177.448 175.376 2.072 RESID 25 (S): CA 61.870 61.870 61.159 0.711 RESID 25 (S): CB 62.751 62.751 63.361 -0.610 RESID 25 (S): H 7.989 7.989 7.684 0.305 RESID 26 (I): N 122.461 122.461 121.668 0.793 RESID 26 (I): HA 3.330 3.330 3.947 -0.617 RESID 26 (I): C 176.930 176.930 177.168 -0.238 RESID 26 (I): CA 66.255 66.255 62.940 3.315 RESID 26 (I): CB 38.237 38.237 38.565 -0.328 RESID 26 (I): H 7.583 7.583 7.222 0.361 RESID 27 (E): N 116.992 116.992 120.208 -3.216 RESID 27 (E): HA 3.466 3.466 3.973 -0.507 RESID 27 (E): C 178.916 178.916 179.016 -0.100 RESID 27 (E): CA 60.753 60.753 59.269 1.484 RESID 27 (E): CB 29.707 29.707 29.688 0.020 RESID 27 (E): H 8.004 8.004 8.350 -0.346 RESID 28 (R): N 114.805 114.805 119.065 -4.260 RESID 28 (R): HA 3.956 3.956 4.092 -0.136 RESID 28 (R): C 179.517 179.517 177.503 2.014 RESID 28 (R): CA 58.752 58.752 58.771 -0.019 RESID 28 (R): CB 30.746 30.746 30.331 0.415 RESID 28 (R): H 8.256 8.256 8.300 -0.044 RESID 29 (A): N 118.633 118.633 120.867 -2.234 RESID 29 (A): HA 3.957 3.957 4.362 -0.405 RESID 29 (A): C 181.073 181.073 179.289 1.784 RESID 29 (A): CA 54.749 54.749 53.033 1.716 RESID 29 (A): CB 18.729 18.729 19.376 -0.647 RESID 29 (A): H 7.555 7.555 7.628 -0.073 RESID 30 (L): N 115.899 115.899 121.064 -5.165 RESID 30 (L): HA 3.984 3.984 3.963 0.021 RESID 30 (L): C 178.658 178.658 178.797 -0.139 RESID 30 (L): CA 57.221 57.221 58.047 -0.826 RESID 30 (L): CB 41.248 41.248 42.021 -0.773 RESID 30 (L): H 7.976 7.976 8.444 -0.468 RESID 31 (E): N 115.899 115.899 114.618 1.281 RESID 31 (E): HA 3.738 3.738 4.212 -0.474 RESID 31 (E): C 177.793 177.793 177.061 0.732 RESID 31 (E): CA 58.727 58.727 57.782 0.945 RESID 31 (E): CB 29.241 29.241 30.053 -0.812 RESID 31 (E): H 8.116 8.116 7.821 0.295 RESID 32 (R): N 114.258 114.258 116.227 -1.969 RESID 32 (R): HA 4.147 4.147 4.466 -0.319 RESID 32 (R): C 176.757 176.757 176.711 0.046 RESID 32 (R): CA 56.250 56.250 55.389 0.861 RESID 32 (R): CB 30.744 30.744 31.243 -0.499 RESID 32 (R): H 6.854 6.854 7.668 -0.814 RESID 33 (L): N 123.008 123.008 123.168 -0.160 RESID 33 (L): HA 4.202 4.202 4.210 -0.008 RESID 33 (L): C 176.412 176.412 177.672 -1.260 RESID 33 (L): CA 54.249 54.249 55.198 -0.949 RESID 33 (L): CB 41.739 41.739 41.695 0.044 RESID 33 (L): H 7.501 7.501 7.697 -0.196 RESID 34 (K): N 127.383 127.383 126.100 1.283 RESID 34 (K): HA 3.874 3.874 4.066 -0.192 RESID 34 (K): C 176.412 176.412 177.643 -1.231 RESID 34 (K): CA 58.242 58.242 58.527 -0.285 RESID 34 (K): CB 31.746 31.746 32.212 -0.466 RESID 34 (K): H 8.341 8.341 8.736 -0.395 RESID 35 (G): N 111.524 111.524 104.979 6.545 RESID 35 (G): C 175.715 175.715 174.090 1.625 RESID 35 (G): CA 45.488 45.488 44.599 0.889 RESID 35 (G): H 8.509 8.509 8.171 0.338 RESID 36 (V): N 122.461 122.461 120.023 2.438 RESID 36 (V): HA 3.874 3.874 4.390 -0.516 RESID 36 (V): C 175.032 175.032 174.849 0.183 RESID 36 (V): CA 63.757 63.757 61.816 1.942 RESID 36 (V): CB 31.250 31.250 31.833 -0.583 RESID 36 (V): H 7.892 7.892 7.764 0.128 RESID 37 (A): N 131.758 131.758 130.552 1.206 RESID 37 (A): HA 4.365 4.365 4.516 -0.151 RESID 37 (A): C 177.619 177.619 176.828 0.791 RESID 37 (A): CA 53.246 53.246 52.488 0.758 RESID 37 (A): CB 20.722 20.722 20.880 -0.158 RESID 37 (A): H 9.042 9.042 8.945 0.097 RESID 38 (E): N 114.258 114.258 114.681 -0.423 RESID 38 (E): HA 4.501 4.501 4.566 -0.064 RESID 38 (E): C 173.651 173.651 174.115 -0.464 RESID 38 (E): CA 55.577 55.577 56.030 -0.453 RESID 38 (E): CB 33.666 33.666 31.993 1.673 RESID 38 (E): H 7.555 7.555 7.632 -0.077 RESID 39 (A): N 125.742 125.742 124.401 1.341 RESID 39 (A): HA 5.101 5.101 4.789 0.312 RESID 39 (A): C 175.033 175.033 175.407 -0.374 RESID 39 (A): CA 51.280 51.280 52.175 -0.895 RESID 39 (A): CB 23.237 23.237 22.080 1.157 RESID 39 (A): H 9.014 9.014 8.467 0.547 RESID 40 (S): N 113.711 113.711 116.144 -2.433 RESID 40 (S): HA 4.855 4.855 4.837 0.018 RESID 40 (S): C 173.824 173.824 172.842 0.982 RESID 40 (S): CA 56.254 56.254 58.540 -2.286 RESID 40 (S): CB 65.255 65.255 64.953 0.302 RESID 40 (S): H 8.481 8.481 8.806 -0.325 RESID 41 (V): N 129.570 129.570 128.115 1.455 RESID 41 (V): C 175.204 175.204 175.799 -0.595 RESID 41 (V): CA 60.265 60.265 61.849 -1.584 RESID 41 (V): CB 33.743 33.743 32.395 1.348 RESID 41 (V): H 10.164 10.164 9.644 0.520 RESID 42 (T): N 123.008 123.008 125.000 -1.992 RESID 42 (T): HA 4.392 4.392 4.478 -0.086 RESID 42 (T): C 175.030 175.030 174.882 0.148 RESID 42 (T): CA 60.760 60.760 62.242 -1.482 RESID 42 (T): CB 69.255 69.255 68.568 0.687 RESID 42 (T): H 8.453 8.453 8.838 -0.385 RESID 43 (V): N 128.476 128.476 127.722 0.754 RESID 43 (V): HA 3.302 3.302 3.652 -0.350 RESID 43 (V): C 176.067 176.067 177.495 -1.428 RESID 43 (V): CA 63.268 63.268 65.788 -2.520 RESID 43 (V): CB 32.227 32.227 31.921 0.307 RESID 43 (V): H 8.789 8.789 8.158 0.631 RESID 44 (A): N 119.180 119.180 117.934 1.246 RESID 44 (A): HA 3.984 3.984 4.178 -0.194 RESID 44 (A): C 179.167 179.167 177.824 1.343 RESID 44 (A): CA 55.225 55.225 53.672 1.554 RESID 44 (A): CB 18.995 18.995 18.460 0.535 RESID 44 (A): H 8.509 8.509 8.439 0.070 RESID 45 (T): N 135.586 135.586 106.819 28.767 RESID 45 (T): HA 4.338 4.338 4.440 -0.102 RESID 45 (T): C 176.237 176.237 175.635 0.602 RESID 45 (T): CA 60.254 60.254 61.342 -1.088 RESID 45 (T): CB 70.261 70.261 70.525 -0.264 RESID 45 (T): H 6.713 6.713 7.398 -0.685 RESID 46 (G): N 110.977 110.977 112.353 -1.376 RESID 46 (G): C 172.096 172.096 173.072 -0.976 RESID 46 (G): CA 46.225 46.225 45.639 0.586 RESID 46 (G): H 7.835 7.835 8.402 -0.567 RESID 47 (R): N 118.086 118.086 116.173 1.913 RESID 47 (R): C 175.032 175.032 173.238 1.794 RESID 47 (R): CA 56.250 56.250 54.476 1.774 RESID 47 (R): CB 31.739 31.739 33.281 -1.542 RESID 47 (R): H 7.303 7.303 7.570 -0.267 RESID 48 (L): N 129.023 129.023 120.405 8.618 RESID 48 (L): HA 5.019 5.019 4.985 0.034 RESID 48 (L): C 175.033 175.033 175.111 -0.078 RESID 48 (L): CA 53.250 53.250 53.618 -0.368 RESID 48 (L): CB 45.081 45.081 46.752 -1.671 RESID 48 (L): H 8.986 8.986 8.397 0.589 RESID 49 (T): N 123.008 123.008 118.972 4.036 RESID 49 (T): HA 4.964 4.964 5.330 -0.366 RESID 49 (T): C 173.475 173.475 172.477 0.998 RESID 49 (T): CA 61.752 61.752 61.586 0.167 RESID 49 (T): CB 69.756 69.756 71.462 -1.706 RESID 49 (T): H 9.154 9.154 8.205 0.949 RESID 50 (V): N 125.195 125.195 125.148 0.047 RESID 50 (V): HA 5.182 5.182 4.825 0.357 RESID 50 (V): C 172.614 172.614 173.272 -0.658 RESID 50 (V): CA 58.762 58.762 60.115 -1.353 RESID 50 (V): CB 35.452 35.452 36.178 -0.726 RESID 50 (V): H 9.071 9.071 9.291 -0.220 RESID 51 (T): N 124.648 124.648 124.666 -0.018 RESID 51 (T): HA 5.782 5.782 5.240 0.542 RESID 51 (T): C 174.684 174.684 173.683 1.001 RESID 51 (T): CA 61.248 61.248 61.053 0.195 RESID 51 (T): CB 70.265 70.265 70.229 0.036 RESID 51 (T): H 8.930 8.930 8.810 0.120 RESID 52 (Y): N 124.648 124.648 122.736 1.912 RESID 52 (Y): HA 5.291 5.291 5.328 -0.037 RESID 52 (Y): C 171.408 171.408 172.907 -1.499 RESID 52 (Y): CA 55.245 55.245 55.316 -0.071 RESID 52 (Y): CB 41.754 41.754 40.938 0.816 RESID 52 (Y): H 9.603 9.603 8.968 0.635 RESID 53 (D): N 119.180 119.180 121.402 -2.222 RESID 53 (D): HA 4.965 4.965 5.178 -0.213 RESID 53 (D): CA 50.009 50.009 50.908 -0.899 RESID 53 (D): CB 41.558 41.558 43.333 -1.775 RESID 53 (D): H 8.481 8.481 8.265 0.216 RESID 54 (P): HA 5.373 5.373 4.971 0.402 RESID 54 (P): C 178.311 178.311 176.641 1.670 RESID 54 (P): CA 63.263 63.263 63.989 -0.726 RESID 54 (P): CB 32.243 32.243 32.012 0.231 RESID 55 (K): N 116.992 116.992 116.898 0.094 RESID 55 (K): HA 4.120 4.120 4.505 -0.385 RESID 55 (K): C 177.802 177.802 177.701 0.101 RESID 55 (K): CA 57.726 57.726 56.604 1.122 RESID 55 (K): CB 31.865 31.865 33.067 -1.202 RESID 55 (K): H 8.284 8.284 8.081 0.203 RESID 56 (Q): N 115.352 115.352 118.287 -2.935 RESID 56 (Q): HA 4.311 4.311 4.346 -0.035 RESID 56 (Q): C 175.031 175.031 176.676 -1.645 RESID 56 (Q): CA 56.756 56.756 57.249 -0.493 RESID 56 (Q): CB 33.752 33.752 30.040 3.712 RESID 56 (Q): H 7.864 7.864 8.537 -0.673 RESID 57 (V): N 120.273 120.273 112.360 7.913 RESID 57 (V): HA 4.393 4.393 4.511 -0.118 RESID 57 (V): C 170.718 170.718 173.598 -2.880 RESID 57 (V): CA 59.772 59.772 60.020 -0.248 RESID 57 (V): CB 34.228 34.228 33.811 0.417 RESID 57 (V): H 8.172 8.172 8.230 -0.058 RESID 58 (S): N 116.992 116.992 113.669 3.323 RESID 58 (S): C 175.377 175.377 175.000 0.377 RESID 58 (S): CA 55.251 55.251 57.435 -2.184 RESID 58 (S): CB 66.750 66.750 65.839 0.911 RESID 58 (S): H 7.611 7.611 8.190 -0.579 RESID 59 (E): N 120.820 120.820 121.135 -0.315 RESID 59 (E): HA 3.358 3.358 3.912 -0.554 RESID 59 (E): C 178.308 178.308 177.504 0.804 RESID 59 (E): CA 59.743 59.743 58.446 1.297 RESID 59 (E): CB 29.240 29.240 28.405 0.835 RESID 59 (E): H 8.930 8.930 8.693 0.237 RESID 60 (I): N 118.086 118.086 121.071 -2.985 RESID 60 (I): HA 3.738 3.738 3.756 -0.018 RESID 60 (I): C 177.448 177.448 178.030 -0.582 RESID 60 (I): CA 63.749 63.749 62.972 0.777 RESID 60 (I): CB 37.515 37.515 36.432 1.083 RESID 60 (I): H 7.583 7.583 7.499 0.084 RESID 61 (T): N 119.727 119.727 115.373 4.354 RESID 61 (T): HA 3.766 3.766 3.968 -0.202 RESID 61 (T): C 177.104 177.104 176.667 0.437 RESID 61 (T): CA 66.264 66.264 66.777 -0.513 RESID 61 (T): CB 68.245 68.245 68.655 -0.410 RESID 61 (T): H 7.471 7.471 7.861 -0.390 RESID 62 (I): N 121.367 121.367 121.050 0.317 RESID 62 (I): HA 3.031 3.031 4.008 -0.977 RESID 62 (I): C 176.756 176.756 176.349 0.407 RESID 62 (I): CA 65.760 65.760 62.004 3.756 RESID 62 (I): CB 38.251 38.251 37.976 0.275 RESID 62 (I): H 7.259 7.259 7.296 -0.037 RESID 63 (Q): N 117.539 117.539 121.703 -4.164 RESID 63 (Q): HA 3.602 3.602 3.774 -0.172 RESID 63 (Q): C 179.172 179.172 178.056 1.116 RESID 63 (Q): CA 59.755 59.755 59.973 -0.218 RESID 63 (Q): CB 27.734 27.734 28.641 -0.907 RESID 63 (Q): H 7.976 7.976 8.779 -0.803 RESID 64 (E): N 119.180 119.180 117.773 1.407 RESID 64 (E): HA 3.874 3.874 4.052 -0.178 RESID 64 (E): C 179.866 179.866 179.189 0.677 RESID 64 (E): CA 59.259 59.259 59.076 0.183 RESID 64 (E): CB 29.700 29.700 29.010 0.690 RESID 64 (E): H 8.622 8.622 7.822 0.800 RESID 65 (R): N 119.727 119.727 120.220 -0.493 RESID 65 (R): HA 4.093 4.093 4.129 -0.036 RESID 65 (R): C 178.310 178.310 178.916 -0.606 RESID 65 (R): CA 57.256 57.256 58.389 -1.133 RESID 65 (R): CB 28.748 28.748 29.551 -0.803 RESID 65 (R): H 7.891 7.891 7.550 0.341 RESID 66 (I): N 118.086 118.086 119.307 -1.221 RESID 66 (I): HA 3.547 3.547 3.762 -0.215 RESID 66 (I): C 178.311 178.311 177.481 0.830 RESID 66 (I): CA 64.745 64.745 65.376 -0.631 RESID 66 (I): CB 37.681 37.681 38.057 -0.376 RESID 66 (I): H 7.443 7.443 8.153 -0.710 RESID 67 (A): N 121.914 121.914 121.983 -0.069 RESID 67 (A): HA 4.529 4.529 4.429 0.100 RESID 67 (A): C 182.626 182.626 180.294 2.332 RESID 67 (A): CA 54.250 54.250 54.635 -0.385 RESID 67 (A): CB 17.735 17.735 18.446 -0.711 RESID 67 (A): H 8.116 8.116 8.351 -0.235 RESID 68 (A): N 121.367 121.367 121.501 -0.134 RESID 68 (A): HA 4.012 4.012 4.201 -0.189 RESID 68 (A): C 179.690 179.690 179.018 0.672 RESID 68 (A): CA 54.259 54.259 54.327 -0.068 RESID 68 (A): CB 18.221 18.221 18.721 -0.500 RESID 68 (A): H 7.948 7.948 7.878 0.070 RESID 69 (L): N 116.445 116.445 117.243 -0.798 RESID 69 (L): HA 4.147 4.147 4.299 -0.152 RESID 69 (L): C 176.931 176.931 177.173 -0.242 RESID 69 (L): CA 55.245 55.245 54.582 0.663 RESID 69 (L): CB 43.241 43.241 40.636 2.604 RESID 69 (L): H 7.247 7.247 7.534 -0.287 RESID 70 (G): N 103.867 103.867 105.252 -1.385 RESID 70 (G): C 173.651 173.651 174.545 -0.894 RESID 70 (G): CA 44.472 44.472 44.914 -0.442 RESID 70 (G): H 7.668 7.668 7.516 0.152 RESID 71 (Y): N 119.180 119.180 120.174 -0.994 RESID 71 (Y): C 174.513 174.513 175.067 -0.554 RESID 71 (Y): CA 57.020 57.020 56.045 0.974 RESID 71 (Y): CB 39.502 39.502 40.381 -0.879 RESID 71 (Y): H 6.798 6.798 7.803 -1.005 RESID 72 (T): N 109.883 109.883 110.837 -0.954 RESID 72 (T): C 173.998 173.998 173.270 0.728 RESID 72 (T): CA 60.249 60.249 61.372 -1.123 RESID 72 (T): CB 71.254 71.254 71.419 -0.165 RESID 72 (T): H 8.144 8.144 8.382 -0.238 RESID 73 (L): N 122.461 122.461 116.766 5.695 RESID 73 (L): HA 5.046 5.046 5.301 -0.255 RESID 73 (L): C 174.168 174.168 175.086 -0.918 RESID 73 (L): CA 53.252 53.252 53.712 -0.460 RESID 73 (L): CB 43.743 43.743 46.298 -2.555 RESID 73 (L): H 8.397 8.397 8.327 0.070 RESID 74 (A): N 125.195 125.195 123.022 2.173 RESID 74 (A): HA 4.338 4.338 4.719 -0.381 RESID 74 (A): C 176.931 176.931 175.918 1.013 RESID 74 (A): CA 55.254 55.254 52.004 3.250 RESID 74 (A): CB 18.225 18.225 21.104 -2.879 RESID 74 (A): H 8.200 8.200 8.730 -0.530 RESID 75 (E): N 120.820 120.820 123.801 -2.981 RESID 75 (E): HA 4.474 4.474 4.791 -0.317 RESID 75 (E): CA 54.458 54.458 52.044 2.414 RESID 75 (E): CB 29.591 29.591 30.273 -0.682 RESID 75 (E): H 8.397 8.397 8.656 -0.259 N HA C CA CB H RESID 8 (K): 1.482 -0.121 -0.376 -0.214 1.380 0.477 RESID 9 (T): 2.970 0.393 0.176 1.258 0.685 0.185 RESID 10 (Q): 2.528 ----- 0.313 -1.110 1.776 0.581 RESID 11 (Q): -1.049 0.221 1.228 -0.458 -1.031 -0.127 RESID 12 (M): 4.908 ----- -0.299 -0.881 1.186 0.465 RESID 13 (Q): 1.398 ----- 0.671 -1.160 -0.015 0.268 RESID 14 (V): 2.403 ----- 0.819 -0.142 -1.755 0.411 RESID 15 (G): 3.093 ----- -1.429 -0.656 ----- 0.583 RESID 16 (G): -5.388 ----- -0.110 -1.105 ----- -0.394 RESID 17 (M): 0.217 ----- -0.599 0.855 2.691 0.860 RESID 18 (R): 10.361 ----- -1.729 0.115 2.977 2.768 RESID 19 (C): -3.570 ----- ----- -1.885 0.792 0.632 RESID 20 (A): ----- ----- ----- -2.344 0.616 ----- RESID 21 (A): -7.364 0.239 2.400 1.350 1.170 ----- RESID 22 (C): 3.438 -0.465 1.257 2.281 1.926 -0.303 RESID 23 (A): -3.162 -0.399 0.595 0.800 0.766 -1.866 RESID 24 (S): -1.819 0.038 -0.094 -0.246 -0.121 -0.005 RESID 25 (S): -0.317 -0.752 2.072 0.711 -0.610 0.305 RESID 26 (I): 0.793 -0.617 -0.238 3.315 -0.328 0.361 RESID 27 (E): -3.216 -0.507 -0.100 1.484 0.020 -0.346 RESID 28 (R): -4.260 -0.136 2.014 -0.019 0.415 -0.044 RESID 29 (A): -2.234 -0.405 1.784 1.716 -0.647 -0.073 RESID 30 (L): -5.165 0.021 -0.139 -0.826 -0.773 -0.468 RESID 31 (E): 1.281 -0.474 0.732 0.945 -0.812 0.295 RESID 32 (R): -1.969 -0.319 0.046 0.861 -0.499 -0.814 RESID 33 (L): -0.160 -0.008 -1.260 -0.949 0.044 -0.196 RESID 34 (K): 1.283 -0.192 -1.231 -0.285 -0.466 -0.395 RESID 35 (G): 6.545 ----- 1.625 0.889 ----- 0.338 RESID 36 (V): 2.438 -0.516 0.183 1.942 -0.583 0.128 RESID 37 (A): 1.206 -0.151 0.791 0.758 -0.158 0.097 RESID 38 (E): -0.423 -0.064 -0.464 -0.453 1.673 -0.077 RESID 39 (A): 1.341 0.312 -0.374 -0.895 1.157 0.547 RESID 40 (S): -2.433 0.018 0.982 -2.286 0.302 -0.325 RESID 41 (V): 1.455 ----- -0.595 -1.584 1.348 0.520 RESID 42 (T): -1.992 -0.086 0.148 -1.482 0.687 -0.385 RESID 43 (V): 0.754 -0.350 -1.428 -2.520 0.307 0.631 RESID 44 (A): 1.246 -0.194 1.343 1.554 0.535 0.070 RESID 45 (T): 28.767 -0.102 0.602 -1.088 -0.264 -0.685 RESID 46 (G): -1.376 ----- -0.976 0.586 ----- -0.567 RESID 47 (R): 1.913 ----- 1.794 1.774 -1.542 -0.267 RESID 48 (L): 8.618 0.034 -0.078 -0.368 -1.671 0.589 RESID 49 (T): 4.036 -0.366 0.998 0.167 -1.706 0.949 RESID 50 (V): 0.047 0.357 -0.658 -1.353 -0.726 -0.220 RESID 51 (T): -0.018 0.542 1.001 0.195 0.036 0.120 RESID 52 (Y): 1.912 -0.037 -1.499 -0.071 0.816 0.635 RESID 53 (D): -2.222 -0.213 ----- -0.899 -1.775 0.216 RESID 54 (P): ----- 0.402 1.670 -0.726 0.231 ----- RESID 55 (K): 0.094 -0.385 0.101 1.122 -1.202 0.203 RESID 56 (Q): -2.935 -0.035 -1.645 -0.493 3.712 -0.673 RESID 57 (V): 7.913 -0.118 -2.880 -0.248 0.417 -0.058 RESID 58 (S): 3.323 ----- 0.377 -2.184 0.911 -0.579 RESID 59 (E): -0.315 -0.554 0.804 1.297 0.835 0.237 RESID 60 (I): -2.985 -0.018 -0.582 0.777 1.083 0.084 RESID 61 (T): 4.354 -0.202 0.437 -0.513 -0.410 -0.390 RESID 62 (I): 0.317 -0.977 0.407 3.756 0.275 -0.037 RESID 63 (Q): -4.164 -0.172 1.116 -0.218 -0.907 -0.803 RESID 64 (E): 1.407 -0.178 0.677 0.183 0.690 0.800 RESID 65 (R): -0.493 -0.036 -0.606 -1.133 -0.803 0.341 RESID 66 (I): -1.221 -0.215 0.830 -0.631 -0.376 -0.710 RESID 67 (A): -0.069 0.100 2.332 -0.385 -0.711 -0.235 RESID 68 (A): -0.134 -0.189 0.672 -0.068 -0.500 0.070 RESID 69 (L): -0.798 -0.152 -0.242 0.663 2.604 -0.287 RESID 70 (G): -1.385 ----- -0.894 -0.442 ----- 0.152 RESID 71 (Y): -0.994 ----- -0.554 0.974 -0.879 -1.005 RESID 72 (T): -0.954 ----- 0.728 -1.123 -0.165 -0.238 RESID 73 (L): 5.695 -0.255 -0.918 -0.460 -2.555 0.070 RESID 74 (A): 2.173 -0.381 1.013 3.250 -2.879 -0.530 RESID 75 (E): -2.981 -0.317 ----- 2.414 -0.682 -0.259 DATA CS_STAT_INFO N RMS: 4.794 ppm Count: 67 Average Difference: -0.783 +/- 4.765 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 51 Average Difference: 0.157 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 1.088 ppm Count: 65 Average Difference: -0.194 +/- 1.079 ppm DATA CS_STAT_INFO CA RMS: 1.331 ppm Count: 69 Average Difference: -0.047 +/- 1.340 ppm DATA CS_STAT_INFO CB RMS: 1.253 ppm Count: 64 Average Difference: -0.102 +/- 1.259 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 66 Average Difference: -0.017 +/- 0.611 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 7 (L): N 119.727 119.727 117.289 2.438 RESID 7 (L): HA 4.338 4.338 4.631 -0.293 RESID 7 (L): C 176.410 176.410 176.400 0.010 RESID 7 (L): CA 54.010 54.010 55.061 -1.051 RESID 7 (L): CB 43.226 43.226 42.390 0.836 RESID 7 (L): H 7.919 7.919 8.282 -0.363 RESID 8 (K): N 123.008 123.008 122.503 0.505 RESID 8 (K): HA 4.365 4.365 4.609 -0.244 RESID 8 (K): C 174.512 174.512 174.743 -0.231 RESID 8 (K): CA 54.741 54.741 54.511 0.230 RESID 8 (K): CB 35.723 35.723 36.735 -1.012 RESID 8 (K): H 8.650 8.650 8.961 -0.311 RESID 9 (T): N 120.273 120.273 116.359 3.914 RESID 9 (T): HA 5.372 5.372 4.391 0.981 RESID 9 (T): C 174.170 174.170 174.242 -0.072 RESID 9 (T): CA 61.756 61.756 62.331 -0.575 RESID 9 (T): CB 70.757 70.757 69.349 1.408 RESID 9 (T): H 8.481 8.481 8.322 0.159 RESID 10 (Q): N 126.836 126.836 123.779 3.057 RESID 10 (Q): C 173.651 173.651 173.324 0.327 RESID 10 (Q): CA 54.236 54.236 55.068 -0.832 RESID 10 (Q): CB 34.484 34.484 32.482 2.002 RESID 10 (Q): H 9.295 9.295 8.348 0.947 RESID 11 (Q): N 121.367 121.367 122.460 -1.093 RESID 11 (Q): HA 5.646 5.646 5.372 0.274 RESID 11 (Q): C 176.069 176.069 175.004 1.065 RESID 11 (Q): CA 53.760 53.760 54.336 -0.576 RESID 11 (Q): CB 31.237 31.237 32.637 -1.400 RESID 11 (Q): H 8.425 8.425 8.592 -0.167 RESID 12 (M): N 120.273 120.273 115.965 4.308 RESID 12 (M): C 173.824 173.824 173.454 0.370 RESID 12 (M): CA 54.598 54.598 54.121 0.477 RESID 12 (M): CB 37.258 37.258 36.193 1.065 RESID 12 (M): H 9.294 9.294 8.512 0.782 RESID 13 (Q): N 122.461 122.461 119.901 2.560 RESID 13 (Q): C 174.863 174.863 174.256 0.607 RESID 13 (Q): CA 54.753 54.753 54.681 0.071 RESID 13 (Q): CB 30.243 30.243 31.415 -1.172 RESID 13 (Q): H 8.790 8.790 8.338 0.452 RESID 14 (V): N 126.289 126.289 124.733 1.556 RESID 14 (V): C 176.586 176.586 174.327 2.259 RESID 14 (V): CA 61.255 61.255 59.367 1.888 RESID 14 (V): CB 33.467 33.467 34.431 -0.964 RESID 14 (V): H 8.930 8.930 8.787 0.143 RESID 15 (G): N 117.539 117.539 114.895 2.644 RESID 15 (G): C 173.997 173.997 174.321 -0.324 RESID 15 (G): CA 44.245 44.245 44.961 -0.716 RESID 15 (G): H 9.351 9.351 8.701 0.650 RESID 16 (G): N 107.149 107.149 112.910 -5.761 RESID 16 (G): C 176.067 176.067 174.085 1.982 RESID 16 (G): CA 45.256 45.256 44.924 0.332 RESID 16 (G): H 8.284 8.284 8.206 0.078 RESID 17 (M): N 118.633 118.633 122.753 -4.120 RESID 17 (M): C 177.102 177.102 174.174 2.928 RESID 17 (M): CA 57.740 57.740 53.881 3.859 RESID 17 (M): CB 34.243 34.243 31.554 2.689 RESID 17 (M): H 8.509 8.509 7.315 1.194 RESID 18 (R): N 126.836 126.836 122.999 3.837 RESID 18 (R): C 175.032 175.032 174.853 0.179 RESID 18 (R): CA 57.239 57.239 55.425 1.814 RESID 18 (R): CB 32.744 32.744 28.722 4.022 RESID 18 (R): H 10.782 10.782 8.531 2.251 RESID 19 (C): N 114.805 114.805 117.733 -2.928 RESID 19 (C): CA 56.217 56.217 56.739 -0.521 RESID 19 (C): CB 30.413 30.413 31.682 -1.269 RESID 19 (C): H 8.425 8.425 7.675 0.750 RESID 20 (A): CA 51.257 51.257 54.910 -3.653 RESID 20 (A): CB 19.247 19.247 18.340 0.907 RESID 21 (A): N 118.906 118.906 119.481 -0.575 RESID 21 (A): HA 4.147 4.147 4.118 0.029 RESID 21 (A): C 180.553 180.553 178.336 2.217 RESID 21 (A): CA 54.756 54.756 54.221 0.535 RESID 21 (A): CB 18.233 18.233 18.351 -0.118 RESID 22 (C): N 121.914 121.914 115.499 6.415 RESID 22 (C): HA 3.821 3.821 4.821 -1.000 RESID 22 (C): C 177.966 177.966 177.076 0.890 RESID 22 (C): CA 64.748 64.748 58.310 6.438 RESID 22 (C): CB 29.245 29.245 28.801 0.444 RESID 22 (C): H 7.640 7.640 7.574 0.066 RESID 23 (A): N 119.180 119.180 125.609 -6.429 RESID 23 (A): HA 3.603 3.603 3.900 -0.297 RESID 23 (A): C 179.173 179.173 178.733 0.440 RESID 23 (A): CA 55.258 55.258 55.670 -0.412 RESID 23 (A): CB 18.741 18.741 18.212 0.529 RESID 23 (A): H 6.629 6.629 8.655 -2.026 RESID 24 (S): N 112.618 112.618 112.838 -0.220 RESID 24 (S): HA 4.147 4.147 4.234 -0.087 RESID 24 (S): C 176.764 176.764 176.630 0.134 RESID 24 (S): CA 61.259 61.259 61.502 -0.243 RESID 24 (S): CB 62.754 62.754 62.623 0.131 RESID 24 (S): H 7.752 7.752 7.938 -0.186 RESID 25 (S): N 116.992 116.992 118.263 -1.271 RESID 25 (S): HA 3.521 3.521 4.326 -0.805 RESID 25 (S): C 177.448 177.448 175.757 1.691 RESID 25 (S): CA 61.870 61.870 60.761 1.109 RESID 25 (S): CB 62.751 62.751 63.191 -0.440 RESID 25 (S): H 7.989 7.989 7.863 0.126 RESID 26 (I): N 122.461 122.461 123.871 -1.410 RESID 26 (I): HA 3.330 3.330 3.771 -0.441 RESID 26 (I): C 176.930 176.930 177.299 -0.369 RESID 26 (I): CA 66.255 66.255 65.214 1.041 RESID 26 (I): CB 38.237 38.237 38.111 0.126 RESID 26 (I): H 7.583 7.583 7.599 -0.016 RESID 27 (E): N 116.992 116.992 119.247 -2.255 RESID 27 (E): HA 3.466 3.466 3.889 -0.423 RESID 27 (E): C 178.916 178.916 178.977 -0.061 RESID 27 (E): CA 60.753 60.753 59.615 1.138 RESID 27 (E): CB 29.707 29.707 29.424 0.283 RESID 27 (E): H 8.004 8.004 8.551 -0.547 RESID 28 (R): N 114.805 114.805 119.526 -4.721 RESID 28 (R): HA 3.956 3.956 4.086 -0.130 RESID 28 (R): C 179.517 179.517 177.549 1.968 RESID 28 (R): CA 58.752 58.752 59.060 -0.308 RESID 28 (R): CB 30.746 30.746 30.341 0.405 RESID 28 (R): H 8.256 8.256 7.852 0.404 RESID 29 (A): N 118.633 118.633 120.315 -1.682 RESID 29 (A): HA 3.957 3.957 4.269 -0.312 RESID 29 (A): C 181.073 181.073 179.972 1.101 RESID 29 (A): CA 54.749 54.749 54.185 0.564 RESID 29 (A): CB 18.729 18.729 18.503 0.226 RESID 29 (A): H 7.555 7.555 7.784 -0.229 RESID 30 (L): N 115.899 115.899 120.291 -4.392 RESID 30 (L): HA 3.984 3.984 4.063 -0.079 RESID 30 (L): C 178.658 178.658 178.710 -0.052 RESID 30 (L): CA 57.221 57.221 57.687 -0.466 RESID 30 (L): CB 41.248 41.248 41.982 -0.734 RESID 30 (L): H 7.976 7.976 8.466 -0.490 RESID 31 (E): N 115.899 115.899 115.822 0.077 RESID 31 (E): HA 3.738 3.738 4.117 -0.379 RESID 31 (E): C 177.793 177.793 177.631 0.162 RESID 31 (E): CA 58.727 58.727 58.625 0.102 RESID 31 (E): CB 29.241 29.241 29.428 -0.187 RESID 31 (E): H 8.116 8.116 7.805 0.311 RESID 32 (R): N 114.258 114.258 117.791 -3.533 RESID 32 (R): HA 4.147 4.147 4.415 -0.268 RESID 32 (R): C 176.757 176.757 176.990 -0.233 RESID 32 (R): CA 56.250 56.250 55.959 0.291 RESID 32 (R): CB 30.744 30.744 31.217 -0.473 RESID 32 (R): H 6.854 6.854 7.645 -0.791 RESID 33 (L): N 123.008 123.008 121.962 1.046 RESID 33 (L): HA 4.202 4.202 4.270 -0.068 RESID 33 (L): C 176.412 176.412 177.051 -0.639 RESID 33 (L): CA 54.249 54.249 54.961 -0.712 RESID 33 (L): CB 41.739 41.739 42.364 -0.625 RESID 33 (L): H 7.501 7.501 7.503 -0.002 RESID 34 (K): N 127.383 127.383 124.239 3.144 RESID 34 (K): HA 3.874 3.874 4.169 -0.295 RESID 34 (K): C 176.412 176.412 177.461 -1.049 RESID 34 (K): CA 58.242 58.242 57.758 0.484 RESID 34 (K): CB 31.746 31.746 32.541 -0.794 RESID 34 (K): H 8.341 8.341 8.631 -0.290 RESID 35 (G): N 111.524 111.524 111.387 0.137 RESID 35 (G): C 175.715 175.715 174.000 1.715 RESID 35 (G): CA 45.488 45.488 44.916 0.571 RESID 35 (G): H 8.509 8.509 8.537 -0.028 RESID 36 (V): N 122.461 122.461 119.762 2.699 RESID 36 (V): HA 3.874 3.874 4.353 -0.479 RESID 36 (V): C 175.032 175.032 174.668 0.364 RESID 36 (V): CA 63.757 63.757 62.057 1.700 RESID 36 (V): CB 31.250 31.250 32.560 -1.310 RESID 36 (V): H 7.892 7.892 7.406 0.486 RESID 37 (A): N 131.758 131.758 129.187 2.571 RESID 37 (A): HA 4.365 4.365 4.661 -0.296 RESID 37 (A): C 177.619 177.619 176.657 0.962 RESID 37 (A): CA 53.246 53.246 52.125 1.121 RESID 37 (A): CB 20.722 20.722 21.693 -0.971 RESID 37 (A): H 9.042 9.042 9.014 0.028 RESID 38 (E): N 114.258 114.258 117.513 -3.255 RESID 38 (E): HA 4.501 4.501 4.520 -0.019 RESID 38 (E): C 173.651 173.651 173.833 -0.182 RESID 38 (E): CA 55.577 55.577 56.649 -1.072 RESID 38 (E): CB 33.666 33.666 32.563 1.103 RESID 38 (E): H 7.555 7.555 7.814 -0.259 RESID 39 (A): N 125.742 125.742 126.836 -1.094 RESID 39 (A): HA 5.101 5.101 5.001 0.100 RESID 39 (A): C 175.033 175.033 175.560 -0.527 RESID 39 (A): CA 51.280 51.280 51.550 -0.270 RESID 39 (A): CB 23.237 23.237 22.218 1.020 RESID 39 (A): H 9.014 9.014 8.427 0.587 RESID 40 (S): N 113.711 113.711 114.697 -0.986 RESID 40 (S): HA 4.855 4.855 4.907 -0.052 RESID 40 (S): C 173.824 173.824 172.491 1.333 RESID 40 (S): CA 56.254 56.254 58.090 -1.835 RESID 40 (S): CB 65.255 65.255 66.042 -0.787 RESID 40 (S): H 8.481 8.481 9.124 -0.643 RESID 41 (V): N 129.570 129.570 121.934 7.636 RESID 41 (V): C 175.204 175.204 176.057 -0.853 RESID 41 (V): CA 60.265 60.265 60.419 -0.154 RESID 41 (V): CB 33.743 33.743 33.373 0.370 RESID 41 (V): H 10.164 10.164 9.169 0.995 RESID 42 (T): N 123.008 123.008 123.836 -0.828 RESID 42 (T): HA 4.392 4.392 4.666 -0.274 RESID 42 (T): C 175.030 175.030 174.908 0.122 RESID 42 (T): CA 60.760 60.760 60.908 -0.149 RESID 42 (T): CB 69.255 69.255 69.293 -0.038 RESID 42 (T): H 8.453 8.453 8.651 -0.198 RESID 43 (V): N 128.476 128.476 127.698 0.778 RESID 43 (V): HA 3.302 3.302 3.561 -0.259 RESID 43 (V): C 176.067 176.067 178.031 -1.964 RESID 43 (V): CA 63.268 63.268 66.288 -3.020 RESID 43 (V): CB 32.227 32.227 31.823 0.404 RESID 43 (V): H 8.789 8.789 8.788 0.001 RESID 44 (A): N 119.180 119.180 122.464 -3.284 RESID 44 (A): HA 3.984 3.984 4.146 -0.162 RESID 44 (A): C 179.167 179.167 178.371 0.796 RESID 44 (A): CA 55.225 55.225 54.668 0.557 RESID 44 (A): CB 18.995 18.995 18.699 0.296 RESID 44 (A): H 8.509 8.509 8.490 0.019 RESID 45 (T): N 135.586 135.586 107.439 28.147 RESID 45 (T): HA 4.338 4.338 4.376 -0.038 RESID 45 (T): C 176.237 176.237 174.432 1.805 RESID 45 (T): CA 60.254 60.254 61.141 -0.887 RESID 45 (T): CB 70.261 70.261 69.713 0.548 RESID 45 (T): H 6.713 6.713 7.637 -0.924 RESID 46 (G): N 110.977 110.977 111.165 -0.188 RESID 46 (G): C 172.096 172.096 173.599 -1.503 RESID 46 (G): CA 46.225 46.225 45.565 0.660 RESID 46 (G): H 7.835 7.835 7.556 0.279 RESID 47 (R): N 118.086 118.086 118.421 -0.335 RESID 47 (R): C 175.032 175.032 174.909 0.123 RESID 47 (R): CA 56.250 56.250 54.432 1.818 RESID 47 (R): CB 31.739 31.739 34.202 -2.462 RESID 47 (R): H 7.303 7.303 8.112 -0.809 RESID 48 (L): N 129.023 129.023 119.376 9.647 RESID 48 (L): HA 5.019 5.019 5.198 -0.179 RESID 48 (L): C 175.033 175.033 175.749 -0.716 RESID 48 (L): CA 53.250 53.250 53.670 -0.420 RESID 48 (L): CB 45.081 45.081 46.922 -1.841 RESID 48 (L): H 8.986 8.986 8.883 0.103 RESID 49 (T): N 123.008 123.008 116.596 6.412 RESID 49 (T): HA 4.964 4.964 5.351 -0.387 RESID 49 (T): C 173.475 173.475 172.794 0.681 RESID 49 (T): CA 61.752 61.752 61.565 0.187 RESID 49 (T): CB 69.756 69.756 71.234 -1.478 RESID 49 (T): H 9.154 9.154 8.638 0.516 RESID 50 (V): N 125.195 125.195 125.588 -0.393 RESID 50 (V): HA 5.182 5.182 4.745 0.437 RESID 50 (V): C 172.614 172.614 173.181 -0.567 RESID 50 (V): CA 58.762 58.762 60.198 -1.436 RESID 50 (V): CB 35.452 35.452 36.383 -0.931 RESID 50 (V): H 9.071 9.071 9.195 -0.124 RESID 51 (T): N 124.648 124.648 125.004 -0.356 RESID 51 (T): HA 5.782 5.782 5.132 0.650 RESID 51 (T): C 174.684 174.684 173.420 1.264 RESID 51 (T): CA 61.248 61.248 60.769 0.479 RESID 51 (T): CB 70.265 70.265 69.310 0.955 RESID 51 (T): H 8.930 8.930 8.834 0.096 RESID 52 (Y): N 124.648 124.648 122.802 1.846 RESID 52 (Y): HA 5.291 5.291 5.348 -0.057 RESID 52 (Y): C 171.408 171.408 173.144 -1.736 RESID 52 (Y): CA 55.245 55.245 54.686 0.559 RESID 52 (Y): CB 41.754 41.754 40.081 1.673 RESID 52 (Y): H 9.603 9.603 8.349 1.254 RESID 53 (D): N 119.180 119.180 121.449 -2.269 RESID 53 (D): HA 4.965 4.965 5.425 -0.460 RESID 53 (D): CA 50.009 50.009 50.238 -0.229 RESID 53 (D): CB 41.558 41.558 42.633 -1.075 RESID 53 (D): H 8.481 8.481 8.782 -0.301 RESID 54 (P): HA 5.373 5.373 4.595 0.778 RESID 54 (P): C 178.311 178.311 176.464 1.847 RESID 54 (P): CA 63.263 63.263 63.519 -0.256 RESID 54 (P): CB 32.243 32.243 31.567 0.676 RESID 55 (K): N 116.992 116.992 117.145 -0.153 RESID 55 (K): HA 4.120 4.120 4.492 -0.372 RESID 55 (K): C 177.802 177.802 177.401 0.401 RESID 55 (K): CA 57.726 57.726 56.619 1.107 RESID 55 (K): CB 31.865 31.865 33.585 -1.720 RESID 55 (K): H 8.284 8.284 8.131 0.153 RESID 56 (Q): N 115.352 115.352 118.545 -3.193 RESID 56 (Q): HA 4.311 4.311 4.285 0.026 RESID 56 (Q): C 175.031 175.031 176.770 -1.739 RESID 56 (Q): CA 56.756 56.756 57.192 -0.436 RESID 56 (Q): CB 33.752 33.752 29.657 4.095 RESID 56 (Q): H 7.864 7.864 8.614 -0.750 RESID 57 (V): N 120.273 120.273 114.058 6.215 RESID 57 (V): HA 4.393 4.393 4.382 0.011 RESID 57 (V): C 170.718 170.718 173.953 -3.235 RESID 57 (V): CA 59.772 59.772 59.881 -0.109 RESID 57 (V): CB 34.228 34.228 34.328 -0.100 RESID 57 (V): H 8.172 8.172 8.100 0.072 RESID 58 (S): N 116.992 116.992 113.312 3.680 RESID 58 (S): C 175.377 175.377 174.944 0.433 RESID 58 (S): CA 55.251 55.251 57.087 -1.836 RESID 58 (S): CB 66.750 66.750 65.328 1.422 RESID 58 (S): H 7.611 7.611 7.976 -0.365 RESID 59 (E): N 120.820 120.820 121.324 -0.504 RESID 59 (E): HA 3.358 3.358 4.007 -0.649 RESID 59 (E): C 178.308 178.308 177.958 0.350 RESID 59 (E): CA 59.743 59.743 58.719 1.024 RESID 59 (E): CB 29.240 29.240 28.909 0.331 RESID 59 (E): H 8.930 8.930 8.738 0.192 RESID 60 (I): N 118.086 118.086 121.076 -2.990 RESID 60 (I): HA 3.738 3.738 3.707 0.031 RESID 60 (I): C 177.448 177.448 178.224 -0.776 RESID 60 (I): CA 63.749 63.749 63.788 -0.039 RESID 60 (I): CB 37.515 37.515 36.619 0.896 RESID 60 (I): H 7.583 7.583 7.805 -0.222 RESID 61 (T): N 119.727 119.727 114.842 4.885 RESID 61 (T): HA 3.766 3.766 3.992 -0.226 RESID 61 (T): C 177.104 177.104 176.546 0.558 RESID 61 (T): CA 66.264 66.264 67.189 -0.924 RESID 61 (T): CB 68.245 68.245 68.533 -0.288 RESID 61 (T): H 7.471 7.471 7.973 -0.502 RESID 62 (I): N 121.367 121.367 121.144 0.223 RESID 62 (I): HA 3.031 3.031 3.977 -0.946 RESID 62 (I): C 176.756 176.756 177.030 -0.274 RESID 62 (I): CA 65.760 65.760 62.989 2.771 RESID 62 (I): CB 38.251 38.251 37.962 0.288 RESID 62 (I): H 7.259 7.259 7.466 -0.207 RESID 63 (Q): N 117.539 117.539 120.625 -3.086 RESID 63 (Q): HA 3.602 3.602 3.899 -0.297 RESID 63 (Q): C 179.172 179.172 178.148 1.024 RESID 63 (Q): CA 59.755 59.755 59.932 -0.177 RESID 63 (Q): CB 27.734 27.734 28.635 -0.901 RESID 63 (Q): H 7.976 7.976 8.655 -0.679 RESID 64 (E): N 119.180 119.180 116.778 2.402 RESID 64 (E): HA 3.874 3.874 4.089 -0.215 RESID 64 (E): C 179.866 179.866 178.144 1.722 RESID 64 (E): CA 59.259 59.259 58.519 0.740 RESID 64 (E): CB 29.700 29.700 29.450 0.250 RESID 64 (E): H 8.622 8.622 8.051 0.571 RESID 65 (R): N 119.727 119.727 119.171 0.556 RESID 65 (R): HA 4.093 4.093 4.283 -0.190 RESID 65 (R): C 178.310 178.310 178.012 0.298 RESID 65 (R): CA 57.256 57.256 57.665 -0.409 RESID 65 (R): CB 28.748 28.748 30.733 -1.985 RESID 65 (R): H 7.891 7.891 7.479 0.412 RESID 66 (I): N 118.086 118.086 120.031 -1.945 RESID 66 (I): HA 3.547 3.547 3.850 -0.303 RESID 66 (I): C 178.311 178.311 177.722 0.589 RESID 66 (I): CA 64.745 64.745 65.485 -0.740 RESID 66 (I): CB 37.681 37.681 37.932 -0.251 RESID 66 (I): H 7.443 7.443 7.937 -0.494 RESID 67 (A): N 121.914 121.914 121.216 0.698 RESID 67 (A): HA 4.529 4.529 4.455 0.074 RESID 67 (A): C 182.626 182.626 178.548 4.078 RESID 67 (A): CA 54.250 54.250 54.368 -0.118 RESID 67 (A): CB 17.735 17.735 18.629 -0.894 RESID 67 (A): H 8.116 8.116 8.461 -0.345 RESID 68 (A): N 121.367 121.367 120.862 0.505 RESID 68 (A): HA 4.012 4.012 4.240 -0.228 RESID 68 (A): C 179.690 179.690 179.393 0.297 RESID 68 (A): CA 54.259 54.259 53.693 0.566 RESID 68 (A): CB 18.221 18.221 18.667 -0.446 RESID 68 (A): H 7.948 7.948 7.171 0.777 RESID 69 (L): N 116.445 116.445 117.137 -0.692 RESID 69 (L): HA 4.147 4.147 3.987 0.160 RESID 69 (L): C 176.931 176.931 177.579 -0.648 RESID 69 (L): CA 55.245 55.245 56.273 -1.028 RESID 69 (L): CB 43.241 43.241 42.263 0.978 RESID 69 (L): H 7.247 7.247 7.848 -0.601 RESID 70 (G): N 103.867 103.867 103.215 0.652 RESID 70 (G): C 173.651 173.651 173.813 -0.162 RESID 70 (G): CA 44.472 44.472 44.236 0.236 RESID 70 (G): H 7.668 7.668 7.436 0.232 RESID 71 (Y): N 119.180 119.180 118.050 1.130 RESID 71 (Y): C 174.513 174.513 175.138 -0.625 RESID 71 (Y): CA 57.020 57.020 56.056 0.964 RESID 71 (Y): CB 39.502 39.502 40.650 -1.148 RESID 71 (Y): H 6.798 6.798 7.715 -0.917 RESID 72 (T): N 109.883 109.883 112.384 -2.501 RESID 72 (T): C 173.998 173.998 173.428 0.570 RESID 72 (T): CA 60.249 60.249 60.794 -0.544 RESID 72 (T): CB 71.254 71.254 70.862 0.391 RESID 72 (T): H 8.144 8.144 8.560 -0.416 RESID 73 (L): N 122.461 122.461 121.546 0.915 RESID 73 (L): HA 5.046 5.046 4.678 0.368 RESID 73 (L): C 174.168 174.168 176.094 -1.926 RESID 73 (L): CA 53.252 53.252 54.007 -0.755 RESID 73 (L): CB 43.743 43.743 45.224 -1.481 RESID 73 (L): H 8.397 8.397 8.441 -0.044 RESID 74 (A): N 125.195 125.195 127.499 -2.304 RESID 74 (A): HA 4.338 4.338 4.687 -0.349 RESID 74 (A): C 176.931 176.931 175.767 1.164 RESID 74 (A): CA 55.254 55.254 51.554 3.700 RESID 74 (A): CB 18.225 18.225 20.242 -2.017 RESID 74 (A): H 8.200 8.200 8.727 -0.527 RESID 75 (E): N 120.820 120.820 124.154 -3.334 RESID 75 (E): HA 4.474 4.474 4.566 -0.092 RESID 75 (E): CA 54.458 54.458 52.824 1.635 RESID 75 (E): CB 29.591 29.591 29.724 -0.134 RESID 75 (E): H 8.397 8.397 8.573 -0.176 N HA C CA CB H RESID 8 (K): 0.505 -0.244 -0.231 0.230 -1.012 -0.311 RESID 9 (T): 3.914 0.981 -0.072 -0.575 1.408 0.159 RESID 10 (Q): 3.057 ----- 0.327 -0.832 2.002 0.947 RESID 11 (Q): -1.093 0.274 1.065 -0.576 -1.400 -0.167 RESID 12 (M): 4.308 ----- 0.370 0.477 1.065 0.782 RESID 13 (Q): 2.560 ----- 0.607 0.071 -1.172 0.452 RESID 14 (V): 1.556 ----- 2.259 1.888 -0.964 0.143 RESID 15 (G): 2.644 ----- -0.324 -0.716 ----- 0.650 RESID 16 (G): -5.761 ----- 1.982 0.332 ----- 0.078 RESID 17 (M): -4.120 ----- 2.928 3.859 2.689 1.194 RESID 18 (R): 3.837 ----- 0.179 1.814 4.022 2.251 RESID 19 (C): -2.928 ----- ----- -0.521 -1.269 0.750 RESID 20 (A): ----- ----- ----- -3.653 0.907 ----- RESID 21 (A): -0.575 0.029 2.217 0.535 -0.118 ----- RESID 22 (C): 6.415 -1.000 0.890 6.438 0.444 0.066 RESID 23 (A): -6.429 -0.297 0.440 -0.412 0.529 -2.026 RESID 24 (S): -0.220 -0.087 0.134 -0.243 0.131 -0.186 RESID 25 (S): -1.271 -0.805 1.691 1.109 -0.440 0.126 RESID 26 (I): -1.410 -0.441 -0.369 1.041 0.126 -0.016 RESID 27 (E): -2.255 -0.423 -0.061 1.138 0.283 -0.547 RESID 28 (R): -4.721 -0.130 1.968 -0.308 0.405 0.404 RESID 29 (A): -1.682 -0.312 1.101 0.564 0.226 -0.229 RESID 30 (L): -4.392 -0.079 -0.052 -0.466 -0.734 -0.490 RESID 31 (E): 0.077 -0.379 0.162 0.102 -0.187 0.311 RESID 32 (R): -3.533 -0.268 -0.233 0.291 -0.473 -0.791 RESID 33 (L): 1.046 -0.068 -0.639 -0.712 -0.625 -0.002 RESID 34 (K): 3.144 -0.295 -1.049 0.484 -0.794 -0.290 RESID 35 (G): 0.137 ----- 1.715 0.571 ----- -0.028 RESID 36 (V): 2.699 -0.479 0.364 1.700 -1.310 0.486 RESID 37 (A): 2.571 -0.296 0.962 1.121 -0.971 0.028 RESID 38 (E): -3.255 -0.019 -0.182 -1.072 1.103 -0.259 RESID 39 (A): -1.094 0.100 -0.527 -0.270 1.020 0.587 RESID 40 (S): -0.986 -0.052 1.333 -1.835 -0.787 -0.643 RESID 41 (V): 7.636 ----- -0.853 -0.154 0.370 0.995 RESID 42 (T): -0.828 -0.274 0.122 -0.149 -0.038 -0.198 RESID 43 (V): 0.778 -0.259 -1.964 -3.020 0.404 0.001 RESID 44 (A): -3.284 -0.162 0.796 0.557 0.296 0.019 RESID 45 (T): 28.147 -0.038 1.805 -0.887 0.548 -0.924 RESID 46 (G): -0.188 ----- -1.503 0.660 ----- 0.279 RESID 47 (R): -0.335 ----- 0.123 1.818 -2.462 -0.809 RESID 48 (L): 9.647 -0.179 -0.716 -0.420 -1.841 0.103 RESID 49 (T): 6.412 -0.387 0.681 0.187 -1.478 0.516 RESID 50 (V): -0.393 0.437 -0.567 -1.436 -0.931 -0.124 RESID 51 (T): -0.356 0.650 1.264 0.479 0.955 0.096 RESID 52 (Y): 1.846 -0.057 -1.736 0.559 1.673 1.254 RESID 53 (D): -2.269 -0.460 ----- -0.229 -1.075 -0.301 RESID 54 (P): ----- 0.778 1.847 -0.256 0.676 ----- RESID 55 (K): -0.153 -0.372 0.401 1.107 -1.720 0.153 RESID 56 (Q): -3.193 0.026 -1.739 -0.436 4.095 -0.750 RESID 57 (V): 6.215 0.011 -3.235 -0.109 -0.100 0.072 RESID 58 (S): 3.680 ----- 0.433 -1.836 1.422 -0.365 RESID 59 (E): -0.504 -0.649 0.350 1.024 0.331 0.192 RESID 60 (I): -2.990 0.031 -0.776 -0.039 0.896 -0.222 RESID 61 (T): 4.885 -0.226 0.558 -0.924 -0.288 -0.502 RESID 62 (I): 0.223 -0.946 -0.274 2.771 0.288 -0.207 RESID 63 (Q): -3.086 -0.297 1.024 -0.177 -0.901 -0.679 RESID 64 (E): 2.402 -0.215 1.722 0.740 0.250 0.571 RESID 65 (R): 0.556 -0.190 0.298 -0.409 -1.985 0.412 RESID 66 (I): -1.945 -0.303 0.589 -0.740 -0.251 -0.494 RESID 67 (A): 0.698 0.074 4.078 -0.118 -0.894 -0.345 RESID 68 (A): 0.505 -0.228 0.297 0.566 -0.446 0.777 RESID 69 (L): -0.692 0.160 -0.648 -1.028 0.978 -0.601 RESID 70 (G): 0.652 ----- -0.162 0.236 ----- 0.232 RESID 71 (Y): 1.130 ----- -0.625 0.964 -1.148 -0.917 RESID 72 (T): -2.501 ----- 0.570 -0.544 0.391 -0.416 RESID 73 (L): 0.915 0.368 -1.926 -0.755 -1.481 -0.044 RESID 74 (A): -2.304 -0.349 1.164 3.700 -2.017 -0.527 RESID 75 (E): -3.334 -0.092 ----- 1.635 -0.134 -0.176 DATA CS_STAT_INFO N RMS: 4.689 ppm Count: 67 Average Difference: -0.644 +/- 4.680 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 51 Average Difference: 0.152 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 1.263 ppm Count: 65 Average Difference: -0.313 +/- 1.233 ppm DATA CS_STAT_INFO CA RMS: 1.460 ppm Count: 69 Average Difference: -0.201 +/- 1.457 ppm DATA CS_STAT_INFO CB RMS: 1.270 ppm Count: 64 Average Difference: 0.011 +/- 1.280 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 66 Average Difference: -0.002 +/- 0.628 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 7 (L): N 119.727 119.727 117.388 2.339 RESID 7 (L): HA 4.338 4.338 4.763 -0.425 RESID 7 (L): C 176.410 176.410 176.465 -0.055 RESID 7 (L): CA 54.010 54.010 54.876 -0.866 RESID 7 (L): CB 43.226 43.226 42.510 0.716 RESID 7 (L): H 7.919 7.919 8.397 -0.478 RESID 8 (K): N 123.008 123.008 120.191 2.817 RESID 8 (K): HA 4.365 4.365 4.605 -0.240 RESID 8 (K): C 174.512 174.512 174.859 -0.347 RESID 8 (K): CA 54.741 54.741 54.898 -0.157 RESID 8 (K): CB 35.723 35.723 35.240 0.482 RESID 8 (K): H 8.650 8.650 8.669 -0.019 RESID 9 (T): N 120.273 120.273 117.963 2.310 RESID 9 (T): HA 5.372 5.372 4.612 0.760 RESID 9 (T): C 174.170 174.170 174.337 -0.167 RESID 9 (T): CA 61.756 61.756 62.692 -0.936 RESID 9 (T): CB 70.757 70.757 69.310 1.447 RESID 9 (T): H 8.481 8.481 8.380 0.101 RESID 10 (Q): N 126.836 126.836 122.476 4.360 RESID 10 (Q): C 173.651 173.651 173.458 0.193 RESID 10 (Q): CA 54.236 54.236 55.046 -0.810 RESID 10 (Q): CB 34.484 34.484 33.337 1.147 RESID 10 (Q): H 9.295 9.295 8.729 0.566 RESID 11 (Q): N 121.367 121.367 124.984 -3.617 RESID 11 (Q): HA 5.646 5.646 5.600 0.046 RESID 11 (Q): C 176.069 176.069 174.615 1.454 RESID 11 (Q): CA 53.760 53.760 54.445 -0.685 RESID 11 (Q): CB 31.237 31.237 31.885 -0.648 RESID 11 (Q): H 8.425 8.425 8.709 -0.283 RESID 12 (M): N 120.273 120.273 120.348 -0.075 RESID 12 (M): C 173.824 173.824 173.823 0.001 RESID 12 (M): CA 54.598 54.598 54.075 0.522 RESID 12 (M): CB 37.258 37.258 35.878 1.380 RESID 12 (M): H 9.294 9.294 8.940 0.354 RESID 13 (Q): N 122.461 122.461 119.085 3.376 RESID 13 (Q): C 174.863 174.863 175.237 -0.374 RESID 13 (Q): CA 54.753 54.753 55.786 -1.033 RESID 13 (Q): CB 30.243 30.243 30.573 -0.331 RESID 13 (Q): H 8.790 8.790 8.507 0.283 RESID 14 (V): N 126.289 126.289 123.500 2.789 RESID 14 (V): C 176.586 176.586 174.970 1.616 RESID 14 (V): CA 61.255 61.255 61.231 0.024 RESID 14 (V): CB 33.467 33.467 34.115 -0.648 RESID 14 (V): H 8.930 8.930 8.958 -0.028 RESID 15 (G): N 117.539 117.539 114.698 2.841 RESID 15 (G): C 173.997 173.997 174.630 -0.633 RESID 15 (G): CA 44.245 44.245 44.763 -0.518 RESID 15 (G): H 9.351 9.351 8.618 0.733 RESID 16 (G): N 107.149 107.149 111.791 -4.642 RESID 16 (G): C 176.067 176.067 174.487 1.580 RESID 16 (G): CA 45.256 45.256 45.120 0.136 RESID 16 (G): H 8.284 8.284 8.586 -0.302 RESID 17 (M): N 118.633 118.633 121.979 -3.346 RESID 17 (M): C 177.102 177.102 174.881 2.221 RESID 17 (M): CA 57.740 57.740 56.290 1.450 RESID 17 (M): CB 34.243 34.243 32.367 1.876 RESID 17 (M): H 8.509 8.509 7.390 1.119 RESID 18 (R): N 126.836 126.836 123.682 3.154 RESID 18 (R): C 175.032 175.032 176.556 -1.524 RESID 18 (R): CA 57.239 57.239 54.935 2.304 RESID 18 (R): CB 32.744 32.744 33.581 -0.838 RESID 18 (R): H 10.782 10.782 8.119 2.663 RESID 19 (C): N 114.805 114.805 120.362 -5.557 RESID 19 (C): CA 56.217 56.217 61.567 -5.350 RESID 19 (C): CB 30.413 30.413 27.351 3.062 RESID 19 (C): H 8.425 8.425 8.889 -0.464 RESID 20 (A): CA 51.257 51.257 54.680 -3.423 RESID 20 (A): CB 19.247 19.247 18.447 0.800 RESID 21 (A): N 118.906 118.906 116.841 2.065 RESID 21 (A): HA 4.147 4.147 4.291 -0.144 RESID 21 (A): C 180.553 180.553 178.223 2.330 RESID 21 (A): CA 54.756 54.756 52.688 2.068 RESID 21 (A): CB 18.233 18.233 18.816 -0.583 RESID 22 (C): N 121.914 121.914 121.650 0.264 RESID 22 (C): HA 3.821 3.821 3.936 -0.115 RESID 22 (C): C 177.966 177.966 176.097 1.869 RESID 22 (C): CA 64.748 64.748 62.245 2.503 RESID 22 (C): CB 29.245 29.245 27.183 2.062 RESID 22 (C): H 7.640 7.640 8.370 -0.730 RESID 23 (A): N 119.180 119.180 118.872 0.308 RESID 23 (A): HA 3.603 3.603 3.979 -0.376 RESID 23 (A): C 179.173 179.173 177.575 1.598 RESID 23 (A): CA 55.258 55.258 54.448 0.810 RESID 23 (A): CB 18.741 18.741 18.400 0.341 RESID 23 (A): H 6.629 6.629 7.651 -1.022 RESID 24 (S): N 112.618 112.618 113.242 -0.624 RESID 24 (S): HA 4.147 4.147 4.473 -0.326 RESID 24 (S): C 176.764 176.764 176.220 0.544 RESID 24 (S): CA 61.259 61.259 60.963 0.296 RESID 24 (S): CB 62.754 62.754 64.717 -1.963 RESID 24 (S): H 7.752 7.752 7.746 0.006 RESID 25 (S): N 116.992 116.992 120.037 -3.045 RESID 25 (S): HA 3.521 3.521 4.203 -0.682 RESID 25 (S): C 177.448 177.448 176.467 0.981 RESID 25 (S): CA 61.870 61.870 61.932 -0.062 RESID 25 (S): CB 62.751 62.751 63.167 -0.416 RESID 25 (S): H 7.989 7.989 8.354 -0.365 RESID 26 (I): N 122.461 122.461 122.238 0.223 RESID 26 (I): HA 3.330 3.330 3.735 -0.405 RESID 26 (I): C 176.930 176.930 177.347 -0.417 RESID 26 (I): CA 66.255 66.255 64.437 1.818 RESID 26 (I): CB 38.237 38.237 37.915 0.322 RESID 26 (I): H 7.583 7.583 8.418 -0.835 RESID 27 (E): N 116.992 116.992 119.333 -2.341 RESID 27 (E): HA 3.466 3.466 3.958 -0.492 RESID 27 (E): C 178.916 178.916 178.931 -0.015 RESID 27 (E): CA 60.753 60.753 59.282 1.471 RESID 27 (E): CB 29.707 29.707 29.620 0.087 RESID 27 (E): H 8.004 8.004 8.145 -0.141 RESID 28 (R): N 114.805 114.805 118.477 -3.672 RESID 28 (R): HA 3.956 3.956 4.134 -0.178 RESID 28 (R): C 179.517 179.517 177.715 1.802 RESID 28 (R): CA 58.752 58.752 58.756 -0.004 RESID 28 (R): CB 30.746 30.746 30.320 0.426 RESID 28 (R): H 8.256 8.256 8.285 -0.029 RESID 29 (A): N 118.633 118.633 120.910 -2.277 RESID 29 (A): HA 3.957 3.957 4.357 -0.400 RESID 29 (A): C 181.073 181.073 179.530 1.543 RESID 29 (A): CA 54.749 54.749 53.736 1.013 RESID 29 (A): CB 18.729 18.729 18.846 -0.117 RESID 29 (A): H 7.555 7.555 7.669 -0.114 RESID 30 (L): N 115.899 115.899 120.623 -4.724 RESID 30 (L): HA 3.984 3.984 4.039 -0.055 RESID 30 (L): C 178.658 178.658 178.127 0.531 RESID 30 (L): CA 57.221 57.221 57.510 -0.288 RESID 30 (L): CB 41.248 41.248 41.950 -0.702 RESID 30 (L): H 7.976 7.976 7.970 0.006 RESID 31 (E): N 115.899 115.899 114.470 1.429 RESID 31 (E): HA 3.738 3.738 4.218 -0.480 RESID 31 (E): C 177.793 177.793 177.572 0.221 RESID 31 (E): CA 58.727 58.727 57.837 0.890 RESID 31 (E): CB 29.241 29.241 29.582 -0.342 RESID 31 (E): H 8.116 8.116 7.993 0.123 RESID 32 (R): N 114.258 114.258 118.361 -4.103 RESID 32 (R): HA 4.147 4.147 4.476 -0.329 RESID 32 (R): C 176.757 176.757 177.145 -0.388 RESID 32 (R): CA 56.250 56.250 55.077 1.173 RESID 32 (R): CB 30.744 30.744 31.012 -0.268 RESID 32 (R): H 6.854 6.854 7.881 -1.027 RESID 33 (L): N 123.008 123.008 121.969 1.039 RESID 33 (L): HA 4.202 4.202 4.395 -0.193 RESID 33 (L): C 176.412 176.412 177.349 -0.937 RESID 33 (L): CA 54.249 54.249 54.401 -0.152 RESID 33 (L): CB 41.739 41.739 42.183 -0.444 RESID 33 (L): H 7.501 7.501 7.480 0.021 RESID 34 (K): N 127.383 127.383 123.512 3.871 RESID 34 (K): HA 3.874 3.874 4.031 -0.157 RESID 34 (K): C 176.412 176.412 177.541 -1.129 RESID 34 (K): CA 58.242 58.242 58.196 0.046 RESID 34 (K): CB 31.746 31.746 32.526 -0.780 RESID 34 (K): H 8.341 8.341 8.532 -0.191 RESID 35 (G): N 111.524 111.524 112.079 -0.555 RESID 35 (G): C 175.715 175.715 174.396 1.319 RESID 35 (G): CA 45.488 45.488 45.551 -0.063 RESID 35 (G): H 8.509 8.509 8.717 -0.208 RESID 36 (V): N 122.461 122.461 120.590 1.871 RESID 36 (V): HA 3.874 3.874 4.247 -0.372 RESID 36 (V): C 175.032 175.032 175.458 -0.426 RESID 36 (V): CA 63.757 63.757 63.206 0.551 RESID 36 (V): CB 31.250 31.250 31.861 -0.611 RESID 36 (V): H 7.892 7.892 7.318 0.574 RESID 37 (A): N 131.758 131.758 131.977 -0.219 RESID 37 (A): HA 4.365 4.365 4.572 -0.207 RESID 37 (A): C 177.619 177.619 176.788 0.831 RESID 37 (A): CA 53.246 53.246 52.633 0.613 RESID 37 (A): CB 20.722 20.722 20.927 -0.205 RESID 37 (A): H 9.042 9.042 8.922 0.120 RESID 38 (E): N 114.258 114.258 115.148 -0.890 RESID 38 (E): HA 4.501 4.501 4.482 0.019 RESID 38 (E): C 173.651 173.651 174.024 -0.373 RESID 38 (E): CA 55.577 55.577 56.059 -0.483 RESID 38 (E): CB 33.666 33.666 31.523 2.143 RESID 38 (E): H 7.555 7.555 7.843 -0.288 RESID 39 (A): N 125.742 125.742 125.392 0.350 RESID 39 (A): HA 5.101 5.101 5.073 0.028 RESID 39 (A): C 175.033 175.033 176.052 -1.019 RESID 39 (A): CA 51.280 51.280 51.553 -0.273 RESID 39 (A): CB 23.237 23.237 22.259 0.978 RESID 39 (A): H 9.014 9.014 8.406 0.608 RESID 40 (S): N 113.711 113.711 115.672 -1.961 RESID 40 (S): HA 4.855 4.855 5.222 -0.367 RESID 40 (S): C 173.824 173.824 173.774 0.050 RESID 40 (S): CA 56.254 56.254 57.812 -1.558 RESID 40 (S): CB 65.255 65.255 67.390 -2.135 RESID 40 (S): H 8.481 8.481 8.720 -0.239 RESID 41 (V): N 129.570 129.570 120.843 8.727 RESID 41 (V): C 175.204 175.204 175.582 -0.378 RESID 41 (V): CA 60.265 60.265 61.056 -0.791 RESID 41 (V): CB 33.743 33.743 31.851 1.892 RESID 41 (V): H 10.164 10.164 9.431 0.733 RESID 42 (T): N 123.008 123.008 122.252 0.756 RESID 42 (T): HA 4.392 4.392 4.677 -0.285 RESID 42 (T): C 175.030 175.030 175.064 -0.034 RESID 42 (T): CA 60.760 60.760 61.158 -0.399 RESID 42 (T): CB 69.255 69.255 69.370 -0.115 RESID 42 (T): H 8.453 8.453 8.370 0.083 RESID 43 (V): N 128.476 128.476 128.647 -0.171 RESID 43 (V): HA 3.302 3.302 3.675 -0.373 RESID 43 (V): C 176.067 176.067 177.697 -1.630 RESID 43 (V): CA 63.268 63.268 65.444 -2.175 RESID 43 (V): CB 32.227 32.227 31.812 0.415 RESID 43 (V): H 8.789 8.789 8.857 -0.068 RESID 44 (A): N 119.180 119.180 122.905 -3.725 RESID 44 (A): HA 3.984 3.984 4.157 -0.173 RESID 44 (A): C 179.167 179.167 178.396 0.771 RESID 44 (A): CA 55.225 55.225 54.717 0.508 RESID 44 (A): CB 18.995 18.995 18.671 0.324 RESID 44 (A): H 8.509 8.509 8.363 0.146 RESID 45 (T): N 135.586 135.586 107.516 28.070 RESID 45 (T): HA 4.338 4.338 4.371 -0.033 RESID 45 (T): C 176.237 176.237 175.288 0.949 RESID 45 (T): CA 60.254 60.254 61.613 -1.359 RESID 45 (T): CB 70.261 70.261 71.160 -0.899 RESID 45 (T): H 6.713 6.713 7.523 -0.810 RESID 46 (G): N 110.977 110.977 111.814 -0.837 RESID 46 (G): C 172.096 172.096 173.130 -1.034 RESID 46 (G): CA 46.225 46.225 45.769 0.456 RESID 46 (G): H 7.835 7.835 7.817 0.018 RESID 47 (R): N 118.086 118.086 118.790 -0.704 RESID 47 (R): C 175.032 175.032 173.905 1.127 RESID 47 (R): CA 56.250 56.250 54.277 1.973 RESID 47 (R): CB 31.739 31.739 34.989 -3.249 RESID 47 (R): H 7.303 7.303 7.967 -0.664 RESID 48 (L): N 129.023 129.023 120.760 8.263 RESID 48 (L): HA 5.019 5.019 4.876 0.143 RESID 48 (L): C 175.033 175.033 174.408 0.625 RESID 48 (L): CA 53.250 53.250 54.054 -0.804 RESID 48 (L): CB 45.081 45.081 47.125 -2.044 RESID 48 (L): H 8.986 8.986 8.724 0.262 RESID 49 (T): N 123.008 123.008 120.505 2.503 RESID 49 (T): HA 4.964 4.964 5.414 -0.450 RESID 49 (T): C 173.475 173.475 172.708 0.767 RESID 49 (T): CA 61.752 61.752 62.075 -0.323 RESID 49 (T): CB 69.756 69.756 70.678 -0.922 RESID 49 (T): H 9.154 9.154 8.219 0.935 RESID 50 (V): N 125.195 125.195 126.399 -1.204 RESID 50 (V): HA 5.182 5.182 4.599 0.583 RESID 50 (V): C 172.614 172.614 173.499 -0.885 RESID 50 (V): CA 58.762 58.762 60.014 -1.252 RESID 50 (V): CB 35.452 35.452 36.659 -1.207 RESID 50 (V): H 9.071 9.071 9.366 -0.295 RESID 51 (T): N 124.648 124.648 125.170 -0.522 RESID 51 (T): HA 5.782 5.782 5.296 0.486 RESID 51 (T): C 174.684 174.684 173.790 0.894 RESID 51 (T): CA 61.248 61.248 61.157 0.091 RESID 51 (T): CB 70.265 70.265 69.067 1.198 RESID 51 (T): H 8.930 8.930 8.413 0.517 RESID 52 (Y): N 124.648 124.648 122.043 2.605 RESID 52 (Y): HA 5.291 5.291 5.307 -0.016 RESID 52 (Y): C 171.408 171.408 172.950 -1.542 RESID 52 (Y): CA 55.245 55.245 55.809 -0.564 RESID 52 (Y): CB 41.754 41.754 40.972 0.782 RESID 52 (Y): H 9.603 9.603 8.761 0.842 RESID 53 (D): N 119.180 119.180 121.287 -2.107 RESID 53 (D): HA 4.965 4.965 5.288 -0.323 RESID 53 (D): CA 50.009 50.009 50.301 -0.292 RESID 53 (D): CB 41.558 41.558 43.488 -1.930 RESID 53 (D): H 8.481 8.481 8.619 -0.138 RESID 54 (P): HA 5.373 5.373 5.023 0.350 RESID 54 (P): C 178.311 178.311 176.747 1.564 RESID 54 (P): CA 63.263 63.263 63.920 -0.657 RESID 54 (P): CB 32.243 32.243 31.933 0.310 RESID 55 (K): N 116.992 116.992 117.178 -0.186 RESID 55 (K): HA 4.120 4.120 4.460 -0.340 RESID 55 (K): C 177.802 177.802 178.087 -0.285 RESID 55 (K): CA 57.726 57.726 56.647 1.079 RESID 55 (K): CB 31.865 31.865 33.944 -2.079 RESID 55 (K): H 8.284 8.284 7.908 0.376 RESID 56 (Q): N 115.352 115.352 118.780 -3.428 RESID 56 (Q): HA 4.311 4.311 4.107 0.204 RESID 56 (Q): C 175.031 175.031 176.148 -1.117 RESID 56 (Q): CA 56.756 56.756 58.685 -1.929 RESID 56 (Q): CB 33.752 33.752 30.431 3.321 RESID 56 (Q): H 7.864 7.864 8.613 -0.749 RESID 57 (V): N 120.273 120.273 109.495 10.778 RESID 57 (V): HA 4.393 4.393 4.537 -0.144 RESID 57 (V): C 170.718 170.718 173.851 -3.133 RESID 57 (V): CA 59.772 59.772 59.478 0.294 RESID 57 (V): CB 34.228 34.228 34.629 -0.401 RESID 57 (V): H 8.172 8.172 7.925 0.247 RESID 58 (S): N 116.992 116.992 113.715 3.277 RESID 58 (S): C 175.377 175.377 175.404 -0.027 RESID 58 (S): CA 55.251 55.251 56.420 -1.169 RESID 58 (S): CB 66.750 66.750 66.490 0.260 RESID 58 (S): H 7.611 7.611 8.316 -0.705 RESID 59 (E): N 120.820 120.820 121.301 -0.481 RESID 59 (E): HA 3.358 3.358 3.837 -0.479 RESID 59 (E): C 178.308 178.308 177.449 0.859 RESID 59 (E): CA 59.743 59.743 58.315 1.428 RESID 59 (E): CB 29.240 29.240 28.246 0.994 RESID 59 (E): H 8.930 8.930 8.971 -0.041 RESID 60 (I): N 118.086 118.086 121.990 -3.904 RESID 60 (I): HA 3.738 3.738 3.687 0.051 RESID 60 (I): C 177.448 177.448 177.792 -0.344 RESID 60 (I): CA 63.749 63.749 64.305 -0.556 RESID 60 (I): CB 37.515 37.515 37.441 0.074 RESID 60 (I): H 7.583 7.583 7.847 -0.264 RESID 61 (T): N 119.727 119.727 116.019 3.708 RESID 61 (T): HA 3.766 3.766 3.948 -0.182 RESID 61 (T): C 177.104 177.104 176.703 0.401 RESID 61 (T): CA 66.264 66.264 67.223 -0.959 RESID 61 (T): CB 68.245 68.245 68.332 -0.087 RESID 61 (T): H 7.471 7.471 7.963 -0.492 RESID 62 (I): N 121.367 121.367 121.869 -0.502 RESID 62 (I): HA 3.031 3.031 3.773 -0.742 RESID 62 (I): C 176.756 176.756 176.619 0.137 RESID 62 (I): CA 65.760 65.760 63.650 2.110 RESID 62 (I): CB 38.251 38.251 37.650 0.601 RESID 62 (I): H 7.259 7.259 7.648 -0.389 RESID 63 (Q): N 117.539 117.539 120.305 -2.766 RESID 63 (Q): HA 3.602 3.602 3.870 -0.268 RESID 63 (Q): C 179.172 179.172 178.148 1.024 RESID 63 (Q): CA 59.755 59.755 59.605 0.150 RESID 63 (Q): CB 27.734 27.734 28.464 -0.730 RESID 63 (Q): H 7.976 7.976 7.980 -0.004 RESID 64 (E): N 119.180 119.180 118.964 0.216 RESID 64 (E): HA 3.874 3.874 3.966 -0.092 RESID 64 (E): C 179.866 179.866 179.201 0.665 RESID 64 (E): CA 59.259 59.259 59.505 -0.246 RESID 64 (E): CB 29.700 29.700 29.117 0.583 RESID 64 (E): H 8.622 8.622 8.472 0.150 RESID 65 (R): N 119.727 119.727 119.764 -0.037 RESID 65 (R): HA 4.093 4.093 4.186 -0.093 RESID 65 (R): C 178.310 178.310 178.941 -0.631 RESID 65 (R): CA 57.256 57.256 58.149 -0.893 RESID 65 (R): CB 28.748 28.748 29.613 -0.865 RESID 65 (R): H 7.891 7.891 7.443 0.448 RESID 66 (I): N 118.086 118.086 119.939 -1.853 RESID 66 (I): HA 3.547 3.547 3.794 -0.247 RESID 66 (I): C 178.311 178.311 177.843 0.468 RESID 66 (I): CA 64.745 64.745 65.500 -0.755 RESID 66 (I): CB 37.681 37.681 37.995 -0.314 RESID 66 (I): H 7.443 7.443 8.034 -0.591 RESID 67 (A): N 121.914 121.914 122.035 -0.121 RESID 67 (A): HA 4.529 4.529 4.459 0.070 RESID 67 (A): C 182.626 182.626 180.294 2.332 RESID 67 (A): CA 54.250 54.250 54.612 -0.362 RESID 67 (A): CB 17.735 17.735 18.403 -0.668 RESID 67 (A): H 8.116 8.116 8.527 -0.411 RESID 68 (A): N 121.367 121.367 121.536 -0.169 RESID 68 (A): HA 4.012 4.012 4.189 -0.177 RESID 68 (A): C 179.690 179.690 179.044 0.646 RESID 68 (A): CA 54.259 54.259 54.270 -0.011 RESID 68 (A): CB 18.221 18.221 18.689 -0.468 RESID 68 (A): H 7.948 7.948 7.677 0.271 RESID 69 (L): N 116.445 116.445 116.463 -0.018 RESID 69 (L): HA 4.147 4.147 4.284 -0.137 RESID 69 (L): C 176.931 176.931 177.040 -0.109 RESID 69 (L): CA 55.245 55.245 54.818 0.427 RESID 69 (L): CB 43.241 43.241 41.305 1.936 RESID 69 (L): H 7.247 7.247 7.457 -0.210 RESID 70 (G): N 103.867 103.867 105.319 -1.452 RESID 70 (G): C 173.651 173.651 173.471 0.180 RESID 70 (G): CA 44.472 44.472 44.542 -0.070 RESID 70 (G): H 7.668 7.668 7.457 0.211 RESID 71 (Y): N 119.180 119.180 117.751 1.429 RESID 71 (Y): C 174.513 174.513 174.630 -0.117 RESID 71 (Y): CA 57.020 57.020 56.334 0.686 RESID 71 (Y): CB 39.502 39.502 40.919 -1.417 RESID 71 (Y): H 6.798 6.798 7.589 -0.791 RESID 72 (T): N 109.883 109.883 111.463 -1.580 RESID 72 (T): C 173.998 173.998 172.839 1.159 RESID 72 (T): CA 60.249 60.249 60.598 -0.349 RESID 72 (T): CB 71.254 71.254 71.723 -0.469 RESID 72 (T): H 8.144 8.144 8.609 -0.465 RESID 73 (L): N 122.461 122.461 121.790 0.671 RESID 73 (L): HA 5.046 5.046 4.950 0.096 RESID 73 (L): C 174.168 174.168 174.878 -0.710 RESID 73 (L): CA 53.252 53.252 54.102 -0.850 RESID 73 (L): CB 43.743 43.743 46.017 -2.275 RESID 73 (L): H 8.397 8.397 8.502 -0.105 RESID 74 (A): N 125.195 125.195 126.941 -1.746 RESID 74 (A): HA 4.338 4.338 4.801 -0.463 RESID 74 (A): C 176.931 176.931 175.331 1.600 RESID 74 (A): CA 55.254 55.254 51.616 3.638 RESID 74 (A): CB 18.225 18.225 21.876 -3.651 RESID 74 (A): H 8.200 8.200 8.857 -0.657 RESID 75 (E): N 120.820 120.820 124.040 -3.220 RESID 75 (E): HA 4.474 4.474 4.754 -0.280 RESID 75 (E): CA 54.458 54.458 51.966 2.492 RESID 75 (E): CB 29.591 29.591 32.057 -2.466 RESID 75 (E): H 8.397 8.397 8.585 -0.188 N HA C CA CB H RESID 8 (K): 2.817 -0.240 -0.347 -0.157 0.482 -0.019 RESID 9 (T): 2.310 0.760 -0.167 -0.936 1.447 0.101 RESID 10 (Q): 4.360 ----- 0.193 -0.810 1.147 0.566 RESID 11 (Q): -3.617 0.046 1.454 -0.685 -0.648 -0.283 RESID 12 (M): -0.075 ----- 0.001 0.522 1.380 0.354 RESID 13 (Q): 3.376 ----- -0.374 -1.033 -0.331 0.283 RESID 14 (V): 2.789 ----- 1.616 0.024 -0.648 -0.028 RESID 15 (G): 2.841 ----- -0.633 -0.518 ----- 0.733 RESID 16 (G): -4.642 ----- 1.580 0.136 ----- -0.302 RESID 17 (M): -3.346 ----- 2.221 1.450 1.876 1.119 RESID 18 (R): 3.154 ----- -1.524 2.304 -0.838 2.663 RESID 19 (C): -5.557 ----- ----- -5.350 3.062 -0.464 RESID 20 (A): ----- ----- ----- -3.423 0.800 ----- RESID 21 (A): 2.065 -0.144 2.330 2.068 -0.583 ----- RESID 22 (C): 0.264 -0.115 1.869 2.503 2.062 -0.730 RESID 23 (A): 0.308 -0.376 1.598 0.810 0.341 -1.022 RESID 24 (S): -0.624 -0.326 0.544 0.296 -1.963 0.006 RESID 25 (S): -3.045 -0.682 0.981 -0.062 -0.416 -0.365 RESID 26 (I): 0.223 -0.405 -0.417 1.818 0.322 -0.835 RESID 27 (E): -2.341 -0.492 -0.015 1.471 0.087 -0.141 RESID 28 (R): -3.672 -0.178 1.802 -0.004 0.426 -0.029 RESID 29 (A): -2.277 -0.400 1.543 1.013 -0.117 -0.114 RESID 30 (L): -4.724 -0.055 0.531 -0.288 -0.702 0.006 RESID 31 (E): 1.429 -0.480 0.221 0.890 -0.342 0.123 RESID 32 (R): -4.103 -0.329 -0.388 1.173 -0.268 -1.027 RESID 33 (L): 1.039 -0.193 -0.937 -0.152 -0.444 0.021 RESID 34 (K): 3.871 -0.157 -1.129 0.046 -0.780 -0.191 RESID 35 (G): -0.555 ----- 1.319 -0.063 ----- -0.208 RESID 36 (V): 1.871 -0.372 -0.426 0.551 -0.611 0.574 RESID 37 (A): -0.219 -0.207 0.831 0.613 -0.205 0.120 RESID 38 (E): -0.890 0.019 -0.373 -0.483 2.143 -0.288 RESID 39 (A): 0.350 0.028 -1.019 -0.273 0.978 0.608 RESID 40 (S): -1.961 -0.367 0.050 -1.558 -2.135 -0.239 RESID 41 (V): 8.727 ----- -0.378 -0.791 1.892 0.733 RESID 42 (T): 0.756 -0.285 -0.034 -0.399 -0.115 0.083 RESID 43 (V): -0.171 -0.373 -1.630 -2.175 0.415 -0.068 RESID 44 (A): -3.725 -0.173 0.771 0.508 0.324 0.146 RESID 45 (T): 28.070 -0.033 0.949 -1.359 -0.899 -0.810 RESID 46 (G): -0.837 ----- -1.034 0.456 ----- 0.018 RESID 47 (R): -0.704 ----- 1.127 1.973 -3.249 -0.664 RESID 48 (L): 8.263 0.143 0.625 -0.804 -2.044 0.262 RESID 49 (T): 2.503 -0.450 0.767 -0.323 -0.922 0.935 RESID 50 (V): -1.204 0.583 -0.885 -1.252 -1.207 -0.295 RESID 51 (T): -0.522 0.486 0.894 0.091 1.198 0.517 RESID 52 (Y): 2.605 -0.016 -1.542 -0.564 0.782 0.842 RESID 53 (D): -2.107 -0.323 ----- -0.292 -1.930 -0.138 RESID 54 (P): ----- 0.350 1.564 -0.657 0.310 ----- RESID 55 (K): -0.186 -0.340 -0.285 1.079 -2.079 0.376 RESID 56 (Q): -3.428 0.204 -1.117 -1.929 3.321 -0.749 RESID 57 (V): 10.778 -0.144 -3.133 0.294 -0.401 0.247 RESID 58 (S): 3.277 ----- -0.027 -1.169 0.260 -0.705 RESID 59 (E): -0.481 -0.479 0.859 1.428 0.994 -0.041 RESID 60 (I): -3.904 0.051 -0.344 -0.556 0.074 -0.264 RESID 61 (T): 3.708 -0.182 0.401 -0.959 -0.087 -0.492 RESID 62 (I): -0.502 -0.742 0.137 2.110 0.601 -0.389 RESID 63 (Q): -2.766 -0.268 1.024 0.150 -0.730 -0.004 RESID 64 (E): 0.216 -0.092 0.665 -0.246 0.583 0.150 RESID 65 (R): -0.037 -0.093 -0.631 -0.893 -0.865 0.448 RESID 66 (I): -1.853 -0.247 0.468 -0.755 -0.314 -0.591 RESID 67 (A): -0.121 0.070 2.332 -0.362 -0.668 -0.411 RESID 68 (A): -0.169 -0.177 0.646 -0.011 -0.468 0.271 RESID 69 (L): -0.018 -0.137 -0.109 0.427 1.936 -0.210 RESID 70 (G): -1.452 ----- 0.180 -0.070 ----- 0.211 RESID 71 (Y): 1.429 ----- -0.117 0.686 -1.417 -0.791 RESID 72 (T): -1.580 ----- 1.159 -0.349 -0.469 -0.465 RESID 73 (L): 0.671 0.096 -0.710 -0.850 -2.275 -0.105 RESID 74 (A): -1.746 -0.463 1.600 3.638 -3.651 -0.657 RESID 75 (E): -3.220 -0.280 ----- 2.492 -2.466 -0.188 DATA CS_STAT_INFO N RMS: 4.608 ppm Count: 67 Average Difference: -0.508 +/- 4.615 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 51 Average Difference: 0.165 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 1.101 ppm Count: 65 Average Difference: -0.263 +/- 1.078 ppm DATA CS_STAT_INFO CA RMS: 1.357 ppm Count: 69 Average Difference: 0.006 +/- 1.367 ppm DATA CS_STAT_INFO CB RMS: 1.368 ppm Count: 64 Average Difference: 0.114 +/- 1.374 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 66 Average Difference: 0.035 +/- 0.582 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 7 (L): N 119.727 119.727 119.254 0.473 RESID 7 (L): HA 4.338 4.338 4.756 -0.418 RESID 7 (L): C 176.410 176.410 176.600 -0.190 RESID 7 (L): CA 54.010 54.010 54.792 -0.782 RESID 7 (L): CB 43.226 43.226 42.742 0.484 RESID 7 (L): H 7.919 7.919 8.431 -0.512 RESID 8 (K): N 123.008 123.008 116.191 6.817 RESID 8 (K): HA 4.365 4.365 4.414 -0.049 RESID 8 (K): C 174.512 174.512 174.597 -0.085 RESID 8 (K): CA 54.741 54.741 55.035 -0.294 RESID 8 (K): CB 35.723 35.723 34.641 1.082 RESID 8 (K): H 8.650 8.650 8.254 0.396 RESID 9 (T): N 120.273 120.273 115.912 4.361 RESID 9 (T): HA 5.372 5.372 4.901 0.471 RESID 9 (T): C 174.170 174.170 174.435 -0.265 RESID 9 (T): CA 61.756 61.756 61.832 -0.076 RESID 9 (T): CB 70.757 70.757 69.600 1.157 RESID 9 (T): H 8.481 8.481 8.252 0.229 RESID 10 (Q): N 126.836 126.836 123.239 3.597 RESID 10 (Q): C 173.651 173.651 173.498 0.153 RESID 10 (Q): CA 54.236 54.236 55.418 -1.182 RESID 10 (Q): CB 34.484 34.484 31.864 2.620 RESID 10 (Q): H 9.295 9.295 8.269 1.026 RESID 11 (Q): N 121.367 121.367 122.695 -1.328 RESID 11 (Q): HA 5.646 5.646 5.294 0.352 RESID 11 (Q): C 176.069 176.069 174.658 1.411 RESID 11 (Q): CA 53.760 53.760 54.364 -0.604 RESID 11 (Q): CB 31.237 31.237 31.799 -0.562 RESID 11 (Q): H 8.425 8.425 8.413 0.012 RESID 12 (M): N 120.273 120.273 115.983 4.290 RESID 12 (M): C 173.824 173.824 174.040 -0.216 RESID 12 (M): CA 54.598 54.598 54.892 -0.294 RESID 12 (M): CB 37.258 37.258 36.663 0.595 RESID 12 (M): H 9.294 9.294 8.934 0.360 RESID 13 (Q): N 122.461 122.461 118.446 4.015 RESID 13 (Q): C 174.863 174.863 174.800 0.063 RESID 13 (Q): CA 54.753 54.753 54.265 0.488 RESID 13 (Q): CB 30.243 30.243 30.592 -0.349 RESID 13 (Q): H 8.790 8.790 8.782 0.008 RESID 14 (V): N 126.289 126.289 120.175 6.114 RESID 14 (V): C 176.586 176.586 175.109 1.477 RESID 14 (V): CA 61.255 61.255 61.158 0.097 RESID 14 (V): CB 33.467 33.467 36.226 -2.759 RESID 14 (V): H 8.930 8.930 8.355 0.575 RESID 15 (G): N 117.539 117.539 110.952 6.587 RESID 15 (G): C 173.997 173.997 174.004 -0.007 RESID 15 (G): CA 44.245 44.245 44.436 -0.191 RESID 15 (G): H 9.351 9.351 8.859 0.492 RESID 16 (G): N 107.149 107.149 112.136 -4.987 RESID 16 (G): C 176.067 176.067 174.282 1.785 RESID 16 (G): CA 45.256 45.256 44.811 0.445 RESID 16 (G): H 8.284 8.284 8.470 -0.186 RESID 17 (M): N 118.633 118.633 119.095 -0.462 RESID 17 (M): C 177.102 177.102 174.997 2.105 RESID 17 (M): CA 57.740 57.740 55.429 2.311 RESID 17 (M): CB 34.243 34.243 33.509 0.734 RESID 17 (M): H 8.509 8.509 7.946 0.563 RESID 18 (R): N 126.836 126.836 118.256 8.580 RESID 18 (R): C 175.032 175.032 176.765 -1.733 RESID 18 (R): CA 57.239 57.239 54.852 2.387 RESID 18 (R): CB 32.744 32.744 33.547 -0.803 RESID 18 (R): H 10.782 10.782 8.166 2.616 RESID 19 (C): N 114.805 114.805 120.099 -5.294 RESID 19 (C): CA 56.217 56.217 60.819 -4.602 RESID 19 (C): CB 30.413 30.413 27.919 2.494 RESID 19 (C): H 8.425 8.425 8.794 -0.369 RESID 20 (A): CA 51.257 51.257 52.969 -1.712 RESID 20 (A): CB 19.247 19.247 18.427 0.820 RESID 21 (A): N 118.906 118.906 126.761 -7.855 RESID 21 (A): HA 4.147 4.147 3.831 0.316 RESID 21 (A): C 180.553 180.553 178.748 1.805 RESID 21 (A): CA 54.756 54.756 54.520 0.236 RESID 21 (A): CB 18.233 18.233 16.988 1.245 RESID 22 (C): N 121.914 121.914 121.145 0.769 RESID 22 (C): HA 3.821 3.821 4.099 -0.278 RESID 22 (C): C 177.966 177.966 176.674 1.292 RESID 22 (C): CA 64.748 64.748 61.963 2.785 RESID 22 (C): CB 29.245 29.245 26.575 2.670 RESID 22 (C): H 7.640 7.640 7.974 -0.334 RESID 23 (A): N 119.180 119.180 120.012 -0.832 RESID 23 (A): HA 3.603 3.603 4.051 -0.448 RESID 23 (A): C 179.173 179.173 177.817 1.356 RESID 23 (A): CA 55.258 55.258 54.242 1.016 RESID 23 (A): CB 18.741 18.741 18.044 0.697 RESID 23 (A): H 6.629 6.629 7.865 -1.236 RESID 24 (S): N 112.618 112.618 113.861 -1.243 RESID 24 (S): HA 4.147 4.147 4.521 -0.374 RESID 24 (S): C 176.764 176.764 176.813 -0.049 RESID 24 (S): CA 61.259 61.259 60.340 0.918 RESID 24 (S): CB 62.754 62.754 64.080 -1.326 RESID 24 (S): H 7.752 7.752 7.807 -0.055 RESID 25 (S): N 116.992 116.992 119.841 -2.849 RESID 25 (S): HA 3.521 3.521 4.194 -0.673 RESID 25 (S): C 177.448 177.448 176.757 0.691 RESID 25 (S): CA 61.870 61.870 62.097 -0.227 RESID 25 (S): CB 62.751 62.751 62.922 -0.171 RESID 25 (S): H 7.989 7.989 8.561 -0.572 RESID 26 (I): N 122.461 122.461 121.406 1.055 RESID 26 (I): HA 3.330 3.330 3.853 -0.523 RESID 26 (I): C 176.930 176.930 177.564 -0.634 RESID 26 (I): CA 66.255 66.255 64.898 1.357 RESID 26 (I): CB 38.237 38.237 37.769 0.468 RESID 26 (I): H 7.583 7.583 8.027 -0.444 RESID 27 (E): N 116.992 116.992 118.451 -1.459 RESID 27 (E): HA 3.466 3.466 4.281 -0.815 RESID 27 (E): C 178.916 178.916 178.975 -0.059 RESID 27 (E): CA 60.753 60.753 58.160 2.593 RESID 27 (E): CB 29.707 29.707 29.798 -0.091 RESID 27 (E): H 8.004 8.004 7.818 0.186 RESID 28 (R): N 114.805 114.805 120.909 -6.104 RESID 28 (R): HA 3.956 3.956 4.083 -0.127 RESID 28 (R): C 179.517 179.517 177.977 1.540 RESID 28 (R): CA 58.752 58.752 59.062 -0.310 RESID 28 (R): CB 30.746 30.746 30.398 0.348 RESID 28 (R): H 8.256 8.256 8.408 -0.152 RESID 29 (A): N 118.633 118.633 121.126 -2.493 RESID 29 (A): HA 3.957 3.957 4.253 -0.296 RESID 29 (A): C 181.073 181.073 179.148 1.925 RESID 29 (A): CA 54.749 54.749 54.298 0.451 RESID 29 (A): CB 18.729 18.729 18.576 0.152 RESID 29 (A): H 7.555 7.555 8.095 -0.540 RESID 30 (L): N 115.899 115.899 120.223 -4.324 RESID 30 (L): HA 3.984 3.984 3.970 0.014 RESID 30 (L): C 178.658 178.658 177.938 0.720 RESID 30 (L): CA 57.221 57.221 57.961 -0.739 RESID 30 (L): CB 41.248 41.248 41.220 0.028 RESID 30 (L): H 7.976 7.976 7.593 0.383 RESID 31 (E): N 115.899 115.899 113.314 2.585 RESID 31 (E): HA 3.738 3.738 4.118 -0.380 RESID 31 (E): C 177.793 177.793 178.589 -0.796 RESID 31 (E): CA 58.727 58.727 57.816 0.911 RESID 31 (E): CB 29.241 29.241 29.237 0.004 RESID 31 (E): H 8.116 8.116 7.859 0.257 RESID 32 (R): N 114.258 114.258 119.830 -5.572 RESID 32 (R): HA 4.147 4.147 4.271 -0.124 RESID 32 (R): C 176.757 176.757 177.781 -1.024 RESID 32 (R): CA 56.250 56.250 58.312 -2.062 RESID 32 (R): CB 30.744 30.744 30.768 -0.024 RESID 32 (R): H 6.854 6.854 7.672 -0.818 RESID 33 (L): N 123.008 123.008 114.882 8.126 RESID 33 (L): HA 4.202 4.202 4.480 -0.278 RESID 33 (L): C 176.412 176.412 176.996 -0.584 RESID 33 (L): CA 54.249 54.249 55.164 -0.915 RESID 33 (L): CB 41.739 41.739 41.042 0.697 RESID 33 (L): H 7.501 7.501 7.702 -0.201 RESID 34 (K): N 127.383 127.383 114.035 13.348 RESID 34 (K): HA 3.874 3.874 3.916 -0.042 RESID 34 (K): C 176.412 176.412 177.020 -0.608 RESID 34 (K): CA 58.242 58.242 58.559 -0.317 RESID 34 (K): CB 31.746 31.746 30.067 1.679 RESID 34 (K): H 8.341 8.341 7.886 0.455 RESID 35 (G): N 111.524 111.524 106.689 4.835 RESID 35 (G): C 175.715 175.715 173.663 2.052 RESID 35 (G): CA 45.488 45.488 44.950 0.538 RESID 35 (G): H 8.509 8.509 7.968 0.541 RESID 36 (V): N 122.461 122.461 118.415 4.046 RESID 36 (V): HA 3.874 3.874 4.258 -0.384 RESID 36 (V): C 175.032 175.032 174.524 0.508 RESID 36 (V): CA 63.757 63.757 60.897 2.860 RESID 36 (V): CB 31.250 31.250 34.249 -2.999 RESID 36 (V): H 7.892 7.892 7.505 0.387 RESID 37 (A): N 131.758 131.758 129.047 2.711 RESID 37 (A): HA 4.365 4.365 4.483 -0.118 RESID 37 (A): C 177.619 177.619 177.229 0.390 RESID 37 (A): CA 53.246 53.246 52.912 0.334 RESID 37 (A): CB 20.722 20.722 20.167 0.555 RESID 37 (A): H 9.042 9.042 8.527 0.515 RESID 38 (E): N 114.258 114.258 116.782 -2.524 RESID 38 (E): HA 4.501 4.501 4.519 -0.018 RESID 38 (E): C 173.651 173.651 173.999 -0.348 RESID 38 (E): CA 55.577 55.577 56.831 -1.254 RESID 38 (E): CB 33.666 33.666 32.366 1.300 RESID 38 (E): H 7.555 7.555 7.836 -0.281 RESID 39 (A): N 125.742 125.742 125.975 -0.233 RESID 39 (A): HA 5.101 5.101 5.059 0.042 RESID 39 (A): C 175.033 175.033 175.360 -0.327 RESID 39 (A): CA 51.280 51.280 51.492 -0.212 RESID 39 (A): CB 23.237 23.237 22.415 0.822 RESID 39 (A): H 9.014 9.014 8.465 0.549 RESID 40 (S): N 113.711 113.711 116.584 -2.873 RESID 40 (S): HA 4.855 4.855 4.904 -0.049 RESID 40 (S): C 173.824 173.824 173.836 -0.012 RESID 40 (S): CA 56.254 56.254 58.012 -1.758 RESID 40 (S): CB 65.255 65.255 65.825 -0.570 RESID 40 (S): H 8.481 8.481 8.931 -0.450 RESID 41 (V): N 129.570 129.570 127.224 2.346 RESID 41 (V): C 175.204 175.204 175.284 -0.080 RESID 41 (V): CA 60.265 60.265 63.128 -2.863 RESID 41 (V): CB 33.743 33.743 32.735 1.008 RESID 41 (V): H 10.164 10.164 9.386 0.778 RESID 42 (T): N 123.008 123.008 124.160 -1.152 RESID 42 (T): HA 4.392 4.392 4.626 -0.234 RESID 42 (T): C 175.030 175.030 174.473 0.557 RESID 42 (T): CA 60.760 60.760 61.318 -0.558 RESID 42 (T): CB 69.255 69.255 69.424 -0.169 RESID 42 (T): H 8.453 8.453 8.583 -0.130 RESID 43 (V): N 128.476 128.476 127.908 0.568 RESID 43 (V): HA 3.302 3.302 3.581 -0.279 RESID 43 (V): C 176.067 176.067 178.000 -1.933 RESID 43 (V): CA 63.268 63.268 66.379 -3.111 RESID 43 (V): CB 32.227 32.227 31.589 0.638 RESID 43 (V): H 8.789 8.789 8.854 -0.065 RESID 44 (A): N 119.180 119.180 122.673 -3.493 RESID 44 (A): HA 3.984 3.984 4.119 -0.135 RESID 44 (A): C 179.167 179.167 178.577 0.590 RESID 44 (A): CA 55.225 55.225 54.773 0.452 RESID 44 (A): CB 18.995 18.995 18.076 0.919 RESID 44 (A): H 8.509 8.509 8.512 -0.003 RESID 45 (T): N 135.586 135.586 106.248 29.338 RESID 45 (T): HA 4.338 4.338 4.434 -0.096 RESID 45 (T): C 176.237 176.237 175.008 1.229 RESID 45 (T): CA 60.254 60.254 60.853 -0.599 RESID 45 (T): CB 70.261 70.261 69.952 0.309 RESID 45 (T): H 6.713 6.713 7.683 -0.970 RESID 46 (G): N 110.977 110.977 111.418 -0.441 RESID 46 (G): C 172.096 172.096 173.609 -1.513 RESID 46 (G): CA 46.225 46.225 45.916 0.309 RESID 46 (G): H 7.835 7.835 7.785 0.050 RESID 47 (R): N 118.086 118.086 117.673 0.413 RESID 47 (R): C 175.032 175.032 174.111 0.921 RESID 47 (R): CA 56.250 56.250 54.331 1.919 RESID 47 (R): CB 31.739 31.739 34.130 -2.391 RESID 47 (R): H 7.303 7.303 8.053 -0.750 RESID 48 (L): N 129.023 129.023 118.293 10.730 RESID 48 (L): HA 5.019 5.019 4.812 0.207 RESID 48 (L): C 175.033 175.033 174.679 0.354 RESID 48 (L): CA 53.250 53.250 54.063 -0.813 RESID 48 (L): CB 45.081 45.081 47.124 -2.043 RESID 48 (L): H 8.986 8.986 8.166 0.820 RESID 49 (T): N 123.008 123.008 118.358 4.650 RESID 49 (T): HA 4.964 4.964 5.425 -0.461 RESID 49 (T): C 173.475 173.475 172.573 0.902 RESID 49 (T): CA 61.752 61.752 61.353 0.398 RESID 49 (T): CB 69.756 69.756 71.551 -1.795 RESID 49 (T): H 9.154 9.154 8.429 0.725 RESID 50 (V): N 125.195 125.195 124.790 0.405 RESID 50 (V): HA 5.182 5.182 4.693 0.489 RESID 50 (V): C 172.614 172.614 173.434 -0.820 RESID 50 (V): CA 58.762 58.762 60.127 -1.365 RESID 50 (V): CB 35.452 35.452 35.822 -0.370 RESID 50 (V): H 9.071 9.071 9.276 -0.205 RESID 51 (T): N 124.648 124.648 125.629 -0.981 RESID 51 (T): HA 5.782 5.782 5.017 0.765 RESID 51 (T): C 174.684 174.684 173.818 0.866 RESID 51 (T): CA 61.248 61.248 61.298 -0.050 RESID 51 (T): CB 70.265 70.265 69.094 1.171 RESID 51 (T): H 8.930 8.930 8.930 -0.000 RESID 52 (Y): N 124.648 124.648 123.424 1.224 RESID 52 (Y): HA 5.291 5.291 4.862 0.429 RESID 52 (Y): C 171.408 171.408 172.814 -1.406 RESID 52 (Y): CA 55.245 55.245 55.722 -0.477 RESID 52 (Y): CB 41.754 41.754 40.425 1.329 RESID 52 (Y): H 9.603 9.603 7.913 1.690 RESID 53 (D): N 119.180 119.180 121.717 -2.537 RESID 53 (D): HA 4.965 4.965 5.120 -0.155 RESID 53 (D): CA 50.009 50.009 50.470 -0.461 RESID 53 (D): CB 41.558 41.558 42.534 -0.976 RESID 53 (D): H 8.481 8.481 9.092 -0.611 RESID 54 (P): HA 5.373 5.373 4.945 0.428 RESID 54 (P): C 178.311 178.311 176.425 1.886 RESID 54 (P): CA 63.263 63.263 64.028 -0.765 RESID 54 (P): CB 32.243 32.243 31.738 0.505 RESID 55 (K): N 116.992 116.992 117.400 -0.408 RESID 55 (K): HA 4.120 4.120 4.445 -0.325 RESID 55 (K): C 177.802 177.802 178.165 -0.363 RESID 55 (K): CA 57.726 57.726 56.651 1.075 RESID 55 (K): CB 31.865 31.865 33.762 -1.897 RESID 55 (K): H 8.284 8.284 7.695 0.589 RESID 56 (Q): N 115.352 115.352 118.227 -2.875 RESID 56 (Q): HA 4.311 4.311 4.155 0.156 RESID 56 (Q): C 175.031 175.031 177.236 -2.205 RESID 56 (Q): CA 56.756 56.756 57.928 -1.172 RESID 56 (Q): CB 33.752 33.752 30.008 3.744 RESID 56 (Q): H 7.864 7.864 8.784 -0.920 RESID 57 (V): N 120.273 120.273 111.691 8.582 RESID 57 (V): HA 4.393 4.393 4.482 -0.089 RESID 57 (V): C 170.718 170.718 173.843 -3.125 RESID 57 (V): CA 59.772 59.772 59.585 0.187 RESID 57 (V): CB 34.228 34.228 34.205 0.023 RESID 57 (V): H 8.172 8.172 8.016 0.156 RESID 58 (S): N 116.992 116.992 113.369 3.623 RESID 58 (S): C 175.377 175.377 175.049 0.328 RESID 58 (S): CA 55.251 55.251 56.788 -1.537 RESID 58 (S): CB 66.750 66.750 65.740 1.010 RESID 58 (S): H 7.611 7.611 7.875 -0.264 RESID 59 (E): N 120.820 120.820 121.148 -0.328 RESID 59 (E): HA 3.358 3.358 3.742 -0.384 RESID 59 (E): C 178.308 178.308 177.939 0.369 RESID 59 (E): CA 59.743 59.743 58.595 1.148 RESID 59 (E): CB 29.240 29.240 28.831 0.409 RESID 59 (E): H 8.930 8.930 8.847 0.083 RESID 60 (I): N 118.086 118.086 120.890 -2.804 RESID 60 (I): HA 3.738 3.738 3.675 0.063 RESID 60 (I): C 177.448 177.448 177.874 -0.426 RESID 60 (I): CA 63.749 63.749 64.625 -0.876 RESID 60 (I): CB 37.515 37.515 37.828 -0.313 RESID 60 (I): H 7.583 7.583 7.574 0.009 RESID 61 (T): N 119.727 119.727 113.928 5.799 RESID 61 (T): HA 3.766 3.766 4.180 -0.414 RESID 61 (T): C 177.104 177.104 175.412 1.692 RESID 61 (T): CA 66.264 66.264 65.745 0.519 RESID 61 (T): CB 68.245 68.245 68.507 -0.261 RESID 61 (T): H 7.471 7.471 7.980 -0.509 RESID 62 (I): N 121.367 121.367 122.594 -1.227 RESID 62 (I): HA 3.031 3.031 4.063 -1.032 RESID 62 (I): C 176.756 176.756 176.246 0.510 RESID 62 (I): CA 65.760 65.760 62.078 3.682 RESID 62 (I): CB 38.251 38.251 38.509 -0.258 RESID 62 (I): H 7.259 7.259 7.344 -0.085 RESID 63 (Q): N 117.539 117.539 121.330 -3.791 RESID 63 (Q): HA 3.602 3.602 3.796 -0.194 RESID 63 (Q): C 179.172 179.172 178.140 1.032 RESID 63 (Q): CA 59.755 59.755 60.057 -0.302 RESID 63 (Q): CB 27.734 27.734 28.769 -1.035 RESID 63 (Q): H 7.976 7.976 8.413 -0.437 RESID 64 (E): N 119.180 119.180 118.641 0.539 RESID 64 (E): HA 3.874 3.874 4.050 -0.176 RESID 64 (E): C 179.866 179.866 179.196 0.670 RESID 64 (E): CA 59.259 59.259 59.235 0.024 RESID 64 (E): CB 29.700 29.700 29.024 0.676 RESID 64 (E): H 8.622 8.622 7.873 0.749 RESID 65 (R): N 119.727 119.727 117.701 2.026 RESID 65 (R): HA 4.093 4.093 4.144 -0.051 RESID 65 (R): C 178.310 178.310 178.082 0.228 RESID 65 (R): CA 57.256 57.256 58.732 -1.476 RESID 65 (R): CB 28.748 28.748 30.068 -1.320 RESID 65 (R): H 7.891 7.891 8.538 -0.647 RESID 66 (I): N 118.086 118.086 118.068 0.018 RESID 66 (I): HA 3.547 3.547 4.224 -0.677 RESID 66 (I): C 178.311 178.311 176.916 1.395 RESID 66 (I): CA 64.745 64.745 63.766 0.979 RESID 66 (I): CB 37.681 37.681 38.982 -1.301 RESID 66 (I): H 7.443 7.443 7.693 -0.250 RESID 67 (A): N 121.914 121.914 122.575 -0.661 RESID 67 (A): HA 4.529 4.529 4.577 -0.048 RESID 67 (A): C 182.626 182.626 179.128 3.498 RESID 67 (A): CA 54.250 54.250 54.117 0.133 RESID 67 (A): CB 17.735 17.735 18.827 -1.092 RESID 67 (A): H 8.116 8.116 8.398 -0.282 RESID 68 (A): N 121.367 121.367 121.011 0.356 RESID 68 (A): HA 4.012 4.012 4.196 -0.184 RESID 68 (A): C 179.690 179.690 179.189 0.501 RESID 68 (A): CA 54.259 54.259 54.114 0.145 RESID 68 (A): CB 18.221 18.221 18.654 -0.433 RESID 68 (A): H 7.948 7.948 7.929 0.019 RESID 69 (L): N 116.445 116.445 116.342 0.103 RESID 69 (L): HA 4.147 4.147 4.106 0.041 RESID 69 (L): C 176.931 176.931 177.088 -0.157 RESID 69 (L): CA 55.245 55.245 54.939 0.306 RESID 69 (L): CB 43.241 43.241 41.116 2.125 RESID 69 (L): H 7.247 7.247 8.059 -0.812 RESID 70 (G): N 103.867 103.867 104.216 -0.349 RESID 70 (G): C 173.651 173.651 173.729 -0.078 RESID 70 (G): CA 44.472 44.472 44.281 0.192 RESID 70 (G): H 7.668 7.668 7.469 0.199 RESID 71 (Y): N 119.180 119.180 117.580 1.600 RESID 71 (Y): C 174.513 174.513 174.666 -0.153 RESID 71 (Y): CA 57.020 57.020 56.160 0.860 RESID 71 (Y): CB 39.502 39.502 40.248 -0.746 RESID 71 (Y): H 6.798 6.798 7.793 -0.995 RESID 72 (T): N 109.883 109.883 113.151 -3.268 RESID 72 (T): C 173.998 173.998 172.984 1.014 RESID 72 (T): CA 60.249 60.249 60.720 -0.471 RESID 72 (T): CB 71.254 71.254 70.413 0.841 RESID 72 (T): H 8.144 8.144 8.551 -0.407 RESID 73 (L): N 122.461 122.461 117.435 5.026 RESID 73 (L): HA 5.046 5.046 5.279 -0.233 RESID 73 (L): C 174.168 174.168 174.584 -0.416 RESID 73 (L): CA 53.252 53.252 53.856 -0.605 RESID 73 (L): CB 43.743 43.743 46.381 -2.638 RESID 73 (L): H 8.397 8.397 8.416 -0.019 RESID 74 (A): N 125.195 125.195 121.701 3.494 RESID 74 (A): HA 4.338 4.338 4.703 -0.365 RESID 74 (A): C 176.931 176.931 175.280 1.651 RESID 74 (A): CA 55.254 55.254 52.281 2.974 RESID 74 (A): CB 18.225 18.225 22.110 -3.885 RESID 74 (A): H 8.200 8.200 8.778 -0.578 RESID 75 (E): N 120.820 120.820 123.330 -2.510 RESID 75 (E): HA 4.474 4.474 4.782 -0.308 RESID 75 (E): CA 54.458 54.458 52.319 2.139 RESID 75 (E): CB 29.591 29.591 31.750 -2.159 RESID 75 (E): H 8.397 8.397 8.677 -0.280 N HA C CA CB H RESID 8 (K): 6.817 -0.049 -0.085 -0.294 1.082 0.396 RESID 9 (T): 4.361 0.471 -0.265 -0.076 1.157 0.229 RESID 10 (Q): 3.597 ----- 0.153 -1.182 2.620 1.026 RESID 11 (Q): -1.328 0.352 1.411 -0.604 -0.562 0.012 RESID 12 (M): 4.290 ----- -0.216 -0.294 0.595 0.360 RESID 13 (Q): 4.015 ----- 0.063 0.488 -0.349 0.008 RESID 14 (V): 6.114 ----- 1.477 0.097 -2.759 0.575 RESID 15 (G): 6.587 ----- -0.007 -0.191 ----- 0.492 RESID 16 (G): -4.987 ----- 1.785 0.445 ----- -0.186 RESID 17 (M): -0.462 ----- 2.105 2.311 0.734 0.563 RESID 18 (R): 8.580 ----- -1.733 2.387 -0.803 2.616 RESID 19 (C): -5.294 ----- ----- -4.602 2.494 -0.369 RESID 20 (A): ----- ----- ----- -1.712 0.820 ----- RESID 21 (A): -7.855 0.316 1.805 0.236 1.245 ----- RESID 22 (C): 0.769 -0.278 1.292 2.785 2.670 -0.334 RESID 23 (A): -0.832 -0.448 1.356 1.016 0.697 -1.236 RESID 24 (S): -1.243 -0.374 -0.049 0.918 -1.326 -0.055 RESID 25 (S): -2.849 -0.673 0.691 -0.227 -0.171 -0.572 RESID 26 (I): 1.055 -0.523 -0.634 1.357 0.468 -0.444 RESID 27 (E): -1.459 -0.815 -0.059 2.593 -0.091 0.186 RESID 28 (R): -6.104 -0.127 1.540 -0.310 0.348 -0.152 RESID 29 (A): -2.493 -0.296 1.925 0.451 0.152 -0.540 RESID 30 (L): -4.324 0.014 0.720 -0.739 0.028 0.383 RESID 31 (E): 2.585 -0.380 -0.796 0.911 0.004 0.257 RESID 32 (R): -5.572 -0.124 -1.024 -2.062 -0.024 -0.818 RESID 33 (L): 8.126 -0.278 -0.584 -0.915 0.697 -0.201 RESID 34 (K): 13.348 -0.042 -0.608 -0.317 1.679 0.455 RESID 35 (G): 4.835 ----- 2.052 0.538 ----- 0.541 RESID 36 (V): 4.046 -0.384 0.508 2.860 -2.999 0.387 RESID 37 (A): 2.711 -0.118 0.390 0.334 0.555 0.515 RESID 38 (E): -2.524 -0.018 -0.348 -1.254 1.300 -0.281 RESID 39 (A): -0.233 0.042 -0.327 -0.212 0.822 0.549 RESID 40 (S): -2.873 -0.049 -0.012 -1.758 -0.570 -0.450 RESID 41 (V): 2.346 ----- -0.080 -2.863 1.008 0.778 RESID 42 (T): -1.152 -0.234 0.557 -0.558 -0.169 -0.130 RESID 43 (V): 0.568 -0.279 -1.933 -3.111 0.638 -0.065 RESID 44 (A): -3.493 -0.135 0.590 0.452 0.919 -0.003 RESID 45 (T): 29.338 -0.096 1.229 -0.599 0.309 -0.970 RESID 46 (G): -0.441 ----- -1.513 0.309 ----- 0.050 RESID 47 (R): 0.413 ----- 0.921 1.919 -2.391 -0.750 RESID 48 (L): 10.730 0.207 0.354 -0.813 -2.043 0.820 RESID 49 (T): 4.650 -0.461 0.902 0.398 -1.795 0.725 RESID 50 (V): 0.405 0.489 -0.820 -1.365 -0.370 -0.205 RESID 51 (T): -0.981 0.765 0.866 -0.050 1.171 -0.000 RESID 52 (Y): 1.224 0.429 -1.406 -0.477 1.329 1.690 RESID 53 (D): -2.537 -0.155 ----- -0.461 -0.976 -0.611 RESID 54 (P): ----- 0.428 1.886 -0.765 0.505 ----- RESID 55 (K): -0.408 -0.325 -0.363 1.075 -1.897 0.589 RESID 56 (Q): -2.875 0.156 -2.205 -1.172 3.744 -0.920 RESID 57 (V): 8.582 -0.089 -3.125 0.187 0.023 0.156 RESID 58 (S): 3.623 ----- 0.328 -1.537 1.010 -0.264 RESID 59 (E): -0.328 -0.384 0.369 1.148 0.409 0.083 RESID 60 (I): -2.804 0.063 -0.426 -0.876 -0.313 0.009 RESID 61 (T): 5.799 -0.414 1.692 0.519 -0.261 -0.509 RESID 62 (I): -1.227 -1.032 0.510 3.682 -0.258 -0.085 RESID 63 (Q): -3.791 -0.194 1.032 -0.302 -1.035 -0.437 RESID 64 (E): 0.539 -0.176 0.670 0.024 0.676 0.749 RESID 65 (R): 2.026 -0.051 0.228 -1.476 -1.320 -0.647 RESID 66 (I): 0.018 -0.677 1.395 0.979 -1.301 -0.250 RESID 67 (A): -0.661 -0.048 3.498 0.133 -1.092 -0.282 RESID 68 (A): 0.356 -0.184 0.501 0.145 -0.433 0.019 RESID 69 (L): 0.103 0.041 -0.157 0.306 2.125 -0.812 RESID 70 (G): -0.349 ----- -0.078 0.192 ----- 0.199 RESID 71 (Y): 1.600 ----- -0.153 0.860 -0.746 -0.995 RESID 72 (T): -3.268 ----- 1.014 -0.471 0.841 -0.407 RESID 73 (L): 5.026 -0.233 -0.416 -0.605 -2.638 -0.019 RESID 74 (A): 3.494 -0.365 1.651 2.974 -3.885 -0.578 RESID 75 (E): -2.510 -0.308 ----- 2.139 -2.159 -0.280 DATA CS_STAT_INFO N RMS: 5.525 ppm Count: 67 Average Difference: -1.282 +/- 5.415 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 51 Average Difference: 0.146 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.188 ppm Count: 65 Average Difference: -0.305 +/- 1.157 ppm DATA CS_STAT_INFO CA RMS: 1.434 ppm Count: 69 Average Difference: -0.031 +/- 1.444 ppm DATA CS_STAT_INFO CB RMS: 1.428 ppm Count: 64 Average Difference: -0.010 +/- 1.440 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 66 Average Difference: -0.001 +/- 0.635 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 7 (L): N 119.727 119.727 116.683 3.044 RESID 7 (L): HA 4.338 4.338 4.405 -0.067 RESID 7 (L): C 176.410 176.410 176.774 -0.364 RESID 7 (L): CA 54.010 54.010 55.501 -1.491 RESID 7 (L): CB 43.226 43.226 42.079 1.147 RESID 7 (L): H 7.919 7.919 8.275 -0.356 RESID 8 (K): N 123.008 123.008 121.151 1.857 RESID 8 (K): HA 4.365 4.365 4.632 -0.267 RESID 8 (K): C 174.512 174.512 174.891 -0.379 RESID 8 (K): CA 54.741 54.741 54.521 0.220 RESID 8 (K): CB 35.723 35.723 35.449 0.274 RESID 8 (K): H 8.650 8.650 8.510 0.140 RESID 9 (T): N 120.273 120.273 118.575 1.698 RESID 9 (T): HA 5.372 5.372 5.046 0.326 RESID 9 (T): C 174.170 174.170 174.256 -0.086 RESID 9 (T): CA 61.756 61.756 61.724 0.032 RESID 9 (T): CB 70.757 70.757 69.564 1.193 RESID 9 (T): H 8.481 8.481 8.351 0.130 RESID 10 (Q): N 126.836 126.836 122.754 4.082 RESID 10 (Q): C 173.651 173.651 173.264 0.387 RESID 10 (Q): CA 54.236 54.236 54.849 -0.613 RESID 10 (Q): CB 34.484 34.484 31.699 2.785 RESID 10 (Q): H 9.295 9.295 8.886 0.409 RESID 11 (Q): N 121.367 121.367 118.280 3.087 RESID 11 (Q): HA 5.646 5.646 5.464 0.182 RESID 11 (Q): C 176.069 176.069 174.850 1.219 RESID 11 (Q): CA 53.760 53.760 54.723 -0.963 RESID 11 (Q): CB 31.237 31.237 32.742 -1.504 RESID 11 (Q): H 8.425 8.425 8.475 -0.050 RESID 12 (M): N 120.273 120.273 116.068 4.205 RESID 12 (M): C 173.824 173.824 173.541 0.283 RESID 12 (M): CA 54.598 54.598 54.640 -0.042 RESID 12 (M): CB 37.258 37.258 35.737 1.521 RESID 12 (M): H 9.294 9.294 9.043 0.251 RESID 13 (Q): N 122.461 122.461 118.121 4.340 RESID 13 (Q): C 174.863 174.863 175.009 -0.146 RESID 13 (Q): CA 54.753 54.753 54.907 -0.154 RESID 13 (Q): CB 30.243 30.243 31.618 -1.375 RESID 13 (Q): H 8.790 8.790 8.318 0.472 RESID 14 (V): N 126.289 126.289 118.748 7.541 RESID 14 (V): C 176.586 176.586 174.035 2.551 RESID 14 (V): CA 61.255 61.255 61.141 0.114 RESID 14 (V): CB 33.467 33.467 36.090 -2.623 RESID 14 (V): H 8.930 8.930 7.836 1.094 RESID 15 (G): N 117.539 117.539 113.682 3.857 RESID 15 (G): C 173.997 173.997 175.075 -1.078 RESID 15 (G): CA 44.245 44.245 45.172 -0.927 RESID 15 (G): H 9.351 9.351 8.545 0.806 RESID 16 (G): N 107.149 107.149 112.233 -5.084 RESID 16 (G): C 176.067 176.067 175.441 0.626 RESID 16 (G): CA 45.256 45.256 45.999 -0.743 RESID 16 (G): H 8.284 8.284 8.524 -0.240 RESID 17 (M): N 118.633 118.633 118.792 -0.159 RESID 17 (M): C 177.102 177.102 175.891 1.211 RESID 17 (M): CA 57.740 57.740 54.667 3.073 RESID 17 (M): CB 34.243 34.243 31.379 2.864 RESID 17 (M): H 8.509 8.509 7.229 1.280 RESID 18 (R): N 126.836 126.836 117.604 9.232 RESID 18 (R): C 175.032 175.032 177.586 -2.554 RESID 18 (R): CA 57.239 57.239 55.756 1.483 RESID 18 (R): CB 32.744 32.744 31.468 1.276 RESID 18 (R): H 10.782 10.782 7.432 3.350 RESID 19 (C): N 114.805 114.805 119.863 -5.058 RESID 19 (C): CA 56.217 56.217 60.868 -4.651 RESID 19 (C): CB 30.413 30.413 26.615 3.798 RESID 19 (C): H 8.425 8.425 9.103 -0.678 RESID 20 (A): CA 51.257 51.257 52.210 -0.953 RESID 20 (A): CB 19.247 19.247 19.753 -0.506 RESID 21 (A): N 118.906 118.906 120.365 -1.459 RESID 21 (A): HA 4.147 4.147 4.378 -0.231 RESID 21 (A): C 180.553 180.553 179.148 1.405 RESID 21 (A): CA 54.756 54.756 52.944 1.812 RESID 21 (A): CB 18.233 18.233 18.188 0.045 RESID 22 (C): N 121.914 121.914 117.564 4.350 RESID 22 (C): HA 3.821 3.821 4.108 -0.287 RESID 22 (C): C 177.966 177.966 176.834 1.132 RESID 22 (C): CA 64.748 64.748 61.963 2.785 RESID 22 (C): CB 29.245 29.245 26.928 2.317 RESID 22 (C): H 7.640 7.640 8.341 -0.701 RESID 23 (A): N 119.180 119.180 121.950 -2.770 RESID 23 (A): HA 3.603 3.603 3.943 -0.340 RESID 23 (A): C 179.173 179.173 178.942 0.231 RESID 23 (A): CA 55.258 55.258 54.738 0.520 RESID 23 (A): CB 18.741 18.741 18.139 0.602 RESID 23 (A): H 6.629 6.629 8.622 -1.993 RESID 24 (S): N 112.618 112.618 113.786 -1.168 RESID 24 (S): HA 4.147 4.147 4.306 -0.159 RESID 24 (S): C 176.764 176.764 176.557 0.207 RESID 24 (S): CA 61.259 61.259 61.487 -0.228 RESID 24 (S): CB 62.754 62.754 62.888 -0.134 RESID 24 (S): H 7.752 7.752 8.171 -0.419 RESID 25 (S): N 116.992 116.992 117.470 -0.478 RESID 25 (S): HA 3.521 3.521 4.312 -0.791 RESID 25 (S): C 177.448 177.448 175.114 2.334 RESID 25 (S): CA 61.870 61.870 60.741 1.129 RESID 25 (S): CB 62.751 62.751 63.082 -0.331 RESID 25 (S): H 7.989 7.989 7.836 0.153 RESID 26 (I): N 122.461 122.461 121.117 1.344 RESID 26 (I): HA 3.330 3.330 4.073 -0.743 RESID 26 (I): C 176.930 176.930 177.412 -0.482 RESID 26 (I): CA 66.255 66.255 61.793 4.462 RESID 26 (I): CB 38.237 38.237 37.746 0.491 RESID 26 (I): H 7.583 7.583 7.233 0.350 RESID 27 (E): N 116.992 116.992 121.286 -4.294 RESID 27 (E): HA 3.466 3.466 3.909 -0.443 RESID 27 (E): C 178.916 178.916 178.792 0.124 RESID 27 (E): CA 60.753 60.753 60.075 0.678 RESID 27 (E): CB 29.707 29.707 29.668 0.039 RESID 27 (E): H 8.004 8.004 8.528 -0.524 RESID 28 (R): N 114.805 114.805 118.867 -4.062 RESID 28 (R): HA 3.956 3.956 4.087 -0.131 RESID 28 (R): C 179.517 179.517 177.818 1.699 RESID 28 (R): CA 58.752 58.752 58.897 -0.145 RESID 28 (R): CB 30.746 30.746 30.259 0.487 RESID 28 (R): H 8.256 8.256 8.227 0.029 RESID 29 (A): N 118.633 118.633 120.794 -2.161 RESID 29 (A): HA 3.957 3.957 4.295 -0.338 RESID 29 (A): C 181.073 181.073 179.493 1.580 RESID 29 (A): CA 54.749 54.749 53.584 1.165 RESID 29 (A): CB 18.729 18.729 19.222 -0.493 RESID 29 (A): H 7.555 7.555 7.580 -0.025 RESID 30 (L): N 115.899 115.899 120.725 -4.826 RESID 30 (L): HA 3.984 3.984 4.181 -0.197 RESID 30 (L): C 178.658 178.658 178.118 0.540 RESID 30 (L): CA 57.221 57.221 57.087 0.134 RESID 30 (L): CB 41.248 41.248 42.175 -0.927 RESID 30 (L): H 7.976 7.976 8.331 -0.355 RESID 31 (E): N 115.899 115.899 116.815 -0.916 RESID 31 (E): HA 3.738 3.738 4.231 -0.493 RESID 31 (E): C 177.793 177.793 177.723 0.070 RESID 31 (E): CA 58.727 58.727 57.784 0.943 RESID 31 (E): CB 29.241 29.241 29.793 -0.552 RESID 31 (E): H 8.116 8.116 8.003 0.113 RESID 32 (R): N 114.258 114.258 117.974 -3.716 RESID 32 (R): HA 4.147 4.147 4.561 -0.414 RESID 32 (R): C 176.757 176.757 176.707 0.050 RESID 32 (R): CA 56.250 56.250 55.325 0.925 RESID 32 (R): CB 30.744 30.744 31.493 -0.749 RESID 32 (R): H 6.854 6.854 7.819 -0.965 RESID 33 (L): N 123.008 123.008 123.014 -0.006 RESID 33 (L): HA 4.202 4.202 4.125 0.077 RESID 33 (L): C 176.412 176.412 176.318 0.094 RESID 33 (L): CA 54.249 54.249 55.132 -0.883 RESID 33 (L): CB 41.739 41.739 42.282 -0.543 RESID 33 (L): H 7.501 7.501 7.552 -0.051 RESID 34 (K): N 127.383 127.383 121.703 5.680 RESID 34 (K): HA 3.874 3.874 4.209 -0.335 RESID 34 (K): C 176.412 176.412 178.026 -1.614 RESID 34 (K): CA 58.242 58.242 56.918 1.324 RESID 34 (K): CB 31.746 31.746 32.564 -0.818 RESID 34 (K): H 8.341 8.341 8.209 0.132 RESID 35 (G): N 111.524 111.524 109.090 2.434 RESID 35 (G): C 175.715 175.715 174.136 1.579 RESID 35 (G): CA 45.488 45.488 46.530 -1.042 RESID 35 (G): H 8.509 8.509 8.592 -0.083 RESID 36 (V): N 122.461 122.461 118.707 3.754 RESID 36 (V): HA 3.874 3.874 4.298 -0.424 RESID 36 (V): C 175.032 175.032 174.813 0.219 RESID 36 (V): CA 63.757 63.757 62.689 1.068 RESID 36 (V): CB 31.250 31.250 32.148 -0.898 RESID 36 (V): H 7.892 7.892 7.682 0.210 RESID 37 (A): N 131.758 131.758 127.956 3.802 RESID 37 (A): HA 4.365 4.365 4.664 -0.299 RESID 37 (A): C 177.619 177.619 176.875 0.744 RESID 37 (A): CA 53.246 53.246 51.975 1.271 RESID 37 (A): CB 20.722 20.722 21.657 -0.935 RESID 37 (A): H 9.042 9.042 8.913 0.129 RESID 38 (E): N 114.258 114.258 117.764 -3.506 RESID 38 (E): HA 4.501 4.501 4.627 -0.126 RESID 38 (E): C 173.651 173.651 173.946 -0.295 RESID 38 (E): CA 55.577 55.577 56.440 -0.863 RESID 38 (E): CB 33.666 33.666 33.270 0.396 RESID 38 (E): H 7.555 7.555 7.878 -0.323 RESID 39 (A): N 125.742 125.742 125.918 -0.176 RESID 39 (A): HA 5.101 5.101 5.181 -0.080 RESID 39 (A): C 175.033 175.033 175.760 -0.727 RESID 39 (A): CA 51.280 51.280 51.835 -0.555 RESID 39 (A): CB 23.237 23.237 22.180 1.057 RESID 39 (A): H 9.014 9.014 8.510 0.504 RESID 40 (S): N 113.711 113.711 114.332 -0.621 RESID 40 (S): HA 4.855 4.855 5.059 -0.204 RESID 40 (S): C 173.824 173.824 173.485 0.339 RESID 40 (S): CA 56.254 56.254 57.965 -1.711 RESID 40 (S): CB 65.255 65.255 66.917 -1.662 RESID 40 (S): H 8.481 8.481 8.736 -0.255 RESID 41 (V): N 129.570 129.570 120.283 9.287 RESID 41 (V): C 175.204 175.204 176.074 -0.870 RESID 41 (V): CA 60.265 60.265 60.492 -0.227 RESID 41 (V): CB 33.743 33.743 32.809 0.934 RESID 41 (V): H 10.164 10.164 8.331 1.833 RESID 42 (T): N 123.008 123.008 121.318 1.690 RESID 42 (T): HA 4.392 4.392 4.686 -0.294 RESID 42 (T): C 175.030 175.030 174.785 0.245 RESID 42 (T): CA 60.760 60.760 61.842 -1.082 RESID 42 (T): CB 69.255 69.255 69.139 0.116 RESID 42 (T): H 8.453 8.453 8.412 0.041 RESID 43 (V): N 128.476 128.476 128.135 0.341 RESID 43 (V): HA 3.302 3.302 3.942 -0.640 RESID 43 (V): C 176.067 176.067 177.824 -1.757 RESID 43 (V): CA 63.268 63.268 65.528 -2.260 RESID 43 (V): CB 32.227 32.227 31.995 0.232 RESID 43 (V): H 8.789 8.789 8.755 0.034 RESID 44 (A): N 119.180 119.180 122.420 -3.240 RESID 44 (A): HA 3.984 3.984 4.180 -0.196 RESID 44 (A): C 179.167 179.167 178.547 0.620 RESID 44 (A): CA 55.225 55.225 54.910 0.315 RESID 44 (A): CB 18.995 18.995 18.287 0.708 RESID 44 (A): H 8.509 8.509 8.335 0.174 RESID 45 (T): N 135.586 135.586 107.012 28.574 RESID 45 (T): HA 4.338 4.338 4.378 -0.040 RESID 45 (T): C 176.237 176.237 175.567 0.670 RESID 45 (T): CA 60.254 60.254 61.862 -1.608 RESID 45 (T): CB 70.261 70.261 70.589 -0.328 RESID 45 (T): H 6.713 6.713 7.555 -0.842 RESID 46 (G): N 110.977 110.977 112.770 -1.793 RESID 46 (G): C 172.096 172.096 172.803 -0.707 RESID 46 (G): CA 46.225 46.225 45.575 0.649 RESID 46 (G): H 7.835 7.835 8.047 -0.212 RESID 47 (R): N 118.086 118.086 118.829 -0.743 RESID 47 (R): C 175.032 175.032 174.254 0.778 RESID 47 (R): CA 56.250 56.250 54.217 2.033 RESID 47 (R): CB 31.739 31.739 34.807 -3.068 RESID 47 (R): H 7.303 7.303 8.093 -0.790 RESID 48 (L): N 129.023 129.023 119.947 9.076 RESID 48 (L): HA 5.019 5.019 4.890 0.129 RESID 48 (L): C 175.033 175.033 174.948 0.085 RESID 48 (L): CA 53.250 53.250 53.605 -0.355 RESID 48 (L): CB 45.081 45.081 46.987 -1.906 RESID 48 (L): H 8.986 8.986 8.867 0.119 RESID 49 (T): N 123.008 123.008 118.725 4.283 RESID 49 (T): HA 4.964 4.964 5.357 -0.393 RESID 49 (T): C 173.475 173.475 172.678 0.797 RESID 49 (T): CA 61.752 61.752 61.673 0.078 RESID 49 (T): CB 69.756 69.756 70.903 -1.147 RESID 49 (T): H 9.154 9.154 8.353 0.801 RESID 50 (V): N 125.195 125.195 125.345 -0.150 RESID 50 (V): HA 5.182 5.182 4.799 0.383 RESID 50 (V): C 172.614 172.614 173.209 -0.595 RESID 50 (V): CA 58.762 58.762 60.352 -1.590 RESID 50 (V): CB 35.452 35.452 35.517 -0.066 RESID 50 (V): H 9.071 9.071 9.377 -0.306 RESID 51 (T): N 124.648 124.648 124.612 0.036 RESID 51 (T): HA 5.782 5.782 5.262 0.520 RESID 51 (T): C 174.684 174.684 173.351 1.333 RESID 51 (T): CA 61.248 61.248 61.097 0.151 RESID 51 (T): CB 70.265 70.265 69.585 0.680 RESID 51 (T): H 8.930 8.930 9.045 -0.115 RESID 52 (Y): N 124.648 124.648 124.119 0.529 RESID 52 (Y): HA 5.291 5.291 5.256 0.035 RESID 52 (Y): C 171.408 171.408 173.016 -1.608 RESID 52 (Y): CA 55.245 55.245 55.175 0.070 RESID 52 (Y): CB 41.754 41.754 41.246 0.508 RESID 52 (Y): H 9.603 9.603 8.576 1.027 RESID 53 (D): N 119.180 119.180 121.906 -2.726 RESID 53 (D): HA 4.965 4.965 5.097 -0.132 RESID 53 (D): CA 50.009 50.009 50.992 -0.983 RESID 53 (D): CB 41.558 41.558 43.312 -1.754 RESID 53 (D): H 8.481 8.481 8.509 -0.028 RESID 54 (P): HA 5.373 5.373 4.993 0.380 RESID 54 (P): C 178.311 178.311 176.656 1.655 RESID 54 (P): CA 63.263 63.263 63.889 -0.626 RESID 54 (P): CB 32.243 32.243 31.837 0.406 RESID 55 (K): N 116.992 116.992 117.615 -0.623 RESID 55 (K): HA 4.120 4.120 4.432 -0.312 RESID 55 (K): C 177.802 177.802 178.214 -0.412 RESID 55 (K): CA 57.726 57.726 56.847 0.879 RESID 55 (K): CB 31.865 31.865 33.647 -1.782 RESID 55 (K): H 8.284 8.284 7.880 0.404 RESID 56 (Q): N 115.352 115.352 118.839 -3.487 RESID 56 (Q): HA 4.311 4.311 4.129 0.182 RESID 56 (Q): C 175.031 175.031 176.759 -1.728 RESID 56 (Q): CA 56.756 56.756 58.290 -1.534 RESID 56 (Q): CB 33.752 33.752 30.294 3.458 RESID 56 (Q): H 7.864 7.864 8.709 -0.845 RESID 57 (V): N 120.273 120.273 110.451 9.822 RESID 57 (V): HA 4.393 4.393 4.568 -0.175 RESID 57 (V): C 170.718 170.718 173.607 -2.889 RESID 57 (V): CA 59.772 59.772 59.584 0.188 RESID 57 (V): CB 34.228 34.228 34.501 -0.273 RESID 57 (V): H 8.172 8.172 7.933 0.239 RESID 58 (S): N 116.992 116.992 112.422 4.570 RESID 58 (S): C 175.377 175.377 175.452 -0.075 RESID 58 (S): CA 55.251 55.251 56.862 -1.611 RESID 58 (S): CB 66.750 66.750 66.986 -0.236 RESID 58 (S): H 7.611 7.611 8.070 -0.459 RESID 59 (E): N 120.820 120.820 121.677 -0.857 RESID 59 (E): HA 3.358 3.358 3.852 -0.494 RESID 59 (E): C 178.308 178.308 178.278 0.030 RESID 59 (E): CA 59.743 59.743 58.957 0.786 RESID 59 (E): CB 29.240 29.240 28.609 0.631 RESID 59 (E): H 8.930 8.930 8.824 0.106 RESID 60 (I): N 118.086 118.086 120.271 -2.185 RESID 60 (I): HA 3.738 3.738 3.843 -0.105 RESID 60 (I): C 177.448 177.448 178.474 -1.026 RESID 60 (I): CA 63.749 63.749 63.989 -0.240 RESID 60 (I): CB 37.515 37.515 36.731 0.784 RESID 60 (I): H 7.583 7.583 7.505 0.078 RESID 61 (T): N 119.727 119.727 114.227 5.500 RESID 61 (T): HA 3.766 3.766 3.970 -0.204 RESID 61 (T): C 177.104 177.104 175.779 1.325 RESID 61 (T): CA 66.264 66.264 66.971 -0.706 RESID 61 (T): CB 68.245 68.245 68.558 -0.313 RESID 61 (T): H 7.471 7.471 8.015 -0.544 RESID 62 (I): N 121.367 121.367 119.434 1.933 RESID 62 (I): HA 3.031 3.031 4.005 -0.974 RESID 62 (I): C 176.756 176.756 176.536 0.220 RESID 62 (I): CA 65.760 65.760 61.987 3.773 RESID 62 (I): CB 38.251 38.251 38.152 0.099 RESID 62 (I): H 7.259 7.259 7.350 -0.091 RESID 63 (Q): N 117.539 117.539 120.695 -3.156 RESID 63 (Q): HA 3.602 3.602 3.840 -0.238 RESID 63 (Q): C 179.172 179.172 178.428 0.744 RESID 63 (Q): CA 59.755 59.755 59.783 -0.028 RESID 63 (Q): CB 27.734 27.734 28.466 -0.732 RESID 63 (Q): H 7.976 7.976 8.676 -0.700 RESID 64 (E): N 119.180 119.180 117.663 1.517 RESID 64 (E): HA 3.874 3.874 4.055 -0.181 RESID 64 (E): C 179.866 179.866 179.082 0.784 RESID 64 (E): CA 59.259 59.259 59.340 -0.081 RESID 64 (E): CB 29.700 29.700 29.351 0.349 RESID 64 (E): H 8.622 8.622 8.283 0.339 RESID 65 (R): N 119.727 119.727 120.160 -0.433 RESID 65 (R): HA 4.093 4.093 4.211 -0.118 RESID 65 (R): C 178.310 178.310 178.793 -0.483 RESID 65 (R): CA 57.256 57.256 57.983 -0.727 RESID 65 (R): CB 28.748 28.748 29.576 -0.828 RESID 65 (R): H 7.891 7.891 7.522 0.369 RESID 66 (I): N 118.086 118.086 119.840 -1.754 RESID 66 (I): HA 3.547 3.547 3.794 -0.247 RESID 66 (I): C 178.311 178.311 177.552 0.759 RESID 66 (I): CA 64.745 64.745 65.012 -0.267 RESID 66 (I): CB 37.681 37.681 37.933 -0.252 RESID 66 (I): H 7.443 7.443 8.037 -0.594 RESID 67 (A): N 121.914 121.914 121.724 0.190 RESID 67 (A): HA 4.529 4.529 4.445 0.084 RESID 67 (A): C 182.626 182.626 180.089 2.537 RESID 67 (A): CA 54.250 54.250 54.540 -0.290 RESID 67 (A): CB 17.735 17.735 18.322 -0.587 RESID 67 (A): H 8.116 8.116 8.490 -0.374 RESID 68 (A): N 121.367 121.367 121.648 -0.281 RESID 68 (A): HA 4.012 4.012 4.170 -0.158 RESID 68 (A): C 179.690 179.690 178.696 0.994 RESID 68 (A): CA 54.259 54.259 54.317 -0.058 RESID 68 (A): CB 18.221 18.221 18.693 -0.472 RESID 68 (A): H 7.948 7.948 7.877 0.071 RESID 69 (L): N 116.445 116.445 117.397 -0.952 RESID 69 (L): HA 4.147 4.147 4.357 -0.210 RESID 69 (L): C 176.931 176.931 177.284 -0.353 RESID 69 (L): CA 55.245 55.245 54.958 0.287 RESID 69 (L): CB 43.241 43.241 41.133 2.108 RESID 69 (L): H 7.247 7.247 7.808 -0.561 RESID 70 (G): N 103.867 103.867 105.600 -1.733 RESID 70 (G): C 173.651 173.651 174.500 -0.849 RESID 70 (G): CA 44.472 44.472 45.142 -0.669 RESID 70 (G): H 7.668 7.668 7.841 -0.173 RESID 71 (Y): N 119.180 119.180 121.031 -1.851 RESID 71 (Y): C 174.513 174.513 175.340 -0.827 RESID 71 (Y): CA 57.020 57.020 57.319 -0.299 RESID 71 (Y): CB 39.502 39.502 39.809 -0.307 RESID 71 (Y): H 6.798 6.798 7.667 -0.869 RESID 72 (T): N 109.883 109.883 112.317 -2.434 RESID 72 (T): C 173.998 173.998 172.897 1.101 RESID 72 (T): CA 60.249 60.249 61.336 -1.087 RESID 72 (T): CB 71.254 71.254 70.965 0.289 RESID 72 (T): H 8.144 8.144 8.196 -0.052 RESID 73 (L): N 122.461 122.461 126.544 -4.083 RESID 73 (L): HA 5.046 5.046 4.498 0.548 RESID 73 (L): C 174.168 174.168 175.970 -1.802 RESID 73 (L): CA 53.252 53.252 54.800 -1.548 RESID 73 (L): CB 43.743 43.743 43.798 -0.055 RESID 73 (L): H 8.397 8.397 8.788 -0.391 RESID 74 (A): N 125.195 125.195 131.421 -6.226 RESID 74 (A): HA 4.338 4.338 4.704 -0.366 RESID 74 (A): C 176.931 176.931 175.519 1.412 RESID 74 (A): CA 55.254 55.254 51.085 4.169 RESID 74 (A): CB 18.225 18.225 19.430 -1.205 RESID 74 (A): H 8.200 8.200 8.773 -0.573 RESID 75 (E): N 120.820 120.820 123.270 -2.450 RESID 75 (E): HA 4.474 4.474 4.816 -0.342 RESID 75 (E): CA 54.458 54.458 52.421 2.037 RESID 75 (E): CB 29.591 29.591 32.236 -2.645 RESID 75 (E): H 8.397 8.397 8.547 -0.150 N HA C CA CB H RESID 8 (K): 1.857 -0.267 -0.379 0.220 0.274 0.140 RESID 9 (T): 1.698 0.326 -0.086 0.032 1.193 0.130 RESID 10 (Q): 4.082 ----- 0.387 -0.613 2.785 0.409 RESID 11 (Q): 3.087 0.182 1.219 -0.963 -1.504 -0.050 RESID 12 (M): 4.205 ----- 0.283 -0.042 1.521 0.251 RESID 13 (Q): 4.340 ----- -0.146 -0.154 -1.375 0.472 RESID 14 (V): 7.541 ----- 2.551 0.114 -2.623 1.094 RESID 15 (G): 3.857 ----- -1.078 -0.927 ----- 0.806 RESID 16 (G): -5.084 ----- 0.626 -0.743 ----- -0.240 RESID 17 (M): -0.159 ----- 1.211 3.073 2.864 1.280 RESID 18 (R): 9.232 ----- -2.554 1.483 1.276 3.350 RESID 19 (C): -5.058 ----- ----- -4.651 3.798 -0.678 RESID 20 (A): ----- ----- ----- -0.953 -0.506 ----- RESID 21 (A): -1.459 -0.231 1.405 1.812 0.045 ----- RESID 22 (C): 4.350 -0.287 1.132 2.785 2.317 -0.701 RESID 23 (A): -2.770 -0.340 0.231 0.520 0.602 -1.993 RESID 24 (S): -1.168 -0.159 0.207 -0.228 -0.134 -0.419 RESID 25 (S): -0.478 -0.791 2.334 1.129 -0.331 0.153 RESID 26 (I): 1.344 -0.743 -0.482 4.462 0.491 0.350 RESID 27 (E): -4.294 -0.443 0.124 0.678 0.039 -0.524 RESID 28 (R): -4.062 -0.131 1.699 -0.145 0.487 0.029 RESID 29 (A): -2.161 -0.338 1.580 1.165 -0.493 -0.025 RESID 30 (L): -4.826 -0.197 0.540 0.134 -0.927 -0.355 RESID 31 (E): -0.916 -0.493 0.070 0.943 -0.552 0.113 RESID 32 (R): -3.716 -0.414 0.050 0.925 -0.749 -0.965 RESID 33 (L): -0.006 0.077 0.094 -0.883 -0.543 -0.051 RESID 34 (K): 5.680 -0.335 -1.614 1.324 -0.818 0.132 RESID 35 (G): 2.434 ----- 1.579 -1.042 ----- -0.083 RESID 36 (V): 3.754 -0.424 0.219 1.068 -0.898 0.210 RESID 37 (A): 3.802 -0.299 0.744 1.271 -0.935 0.129 RESID 38 (E): -3.506 -0.126 -0.295 -0.863 0.396 -0.323 RESID 39 (A): -0.176 -0.080 -0.727 -0.555 1.057 0.504 RESID 40 (S): -0.621 -0.204 0.339 -1.711 -1.662 -0.255 RESID 41 (V): 9.287 ----- -0.870 -0.227 0.934 1.833 RESID 42 (T): 1.690 -0.294 0.245 -1.082 0.116 0.041 RESID 43 (V): 0.341 -0.640 -1.757 -2.260 0.232 0.034 RESID 44 (A): -3.240 -0.196 0.620 0.315 0.708 0.174 RESID 45 (T): 28.574 -0.040 0.670 -1.608 -0.328 -0.842 RESID 46 (G): -1.793 ----- -0.707 0.649 ----- -0.212 RESID 47 (R): -0.743 ----- 0.778 2.033 -3.068 -0.790 RESID 48 (L): 9.076 0.129 0.085 -0.355 -1.906 0.119 RESID 49 (T): 4.283 -0.393 0.797 0.078 -1.147 0.801 RESID 50 (V): -0.150 0.383 -0.595 -1.590 -0.066 -0.306 RESID 51 (T): 0.036 0.520 1.333 0.151 0.680 -0.115 RESID 52 (Y): 0.529 0.035 -1.608 0.070 0.508 1.027 RESID 53 (D): -2.726 -0.132 ----- -0.983 -1.754 -0.028 RESID 54 (P): ----- 0.380 1.655 -0.626 0.406 ----- RESID 55 (K): -0.623 -0.312 -0.412 0.879 -1.782 0.404 RESID 56 (Q): -3.487 0.182 -1.728 -1.534 3.458 -0.845 RESID 57 (V): 9.822 -0.175 -2.889 0.188 -0.273 0.239 RESID 58 (S): 4.570 ----- -0.075 -1.611 -0.236 -0.459 RESID 59 (E): -0.857 -0.494 0.030 0.786 0.631 0.106 RESID 60 (I): -2.185 -0.105 -1.026 -0.240 0.784 0.078 RESID 61 (T): 5.500 -0.204 1.325 -0.706 -0.313 -0.544 RESID 62 (I): 1.933 -0.974 0.220 3.773 0.099 -0.091 RESID 63 (Q): -3.156 -0.238 0.744 -0.028 -0.732 -0.700 RESID 64 (E): 1.517 -0.181 0.784 -0.081 0.349 0.339 RESID 65 (R): -0.433 -0.118 -0.483 -0.727 -0.828 0.369 RESID 66 (I): -1.754 -0.247 0.759 -0.267 -0.252 -0.594 RESID 67 (A): 0.190 0.084 2.537 -0.290 -0.587 -0.374 RESID 68 (A): -0.281 -0.158 0.994 -0.058 -0.472 0.071 RESID 69 (L): -0.952 -0.210 -0.353 0.287 2.108 -0.561 RESID 70 (G): -1.733 ----- -0.849 -0.669 ----- -0.173 RESID 71 (Y): -1.851 ----- -0.827 -0.299 -0.307 -0.869 RESID 72 (T): -2.434 ----- 1.101 -1.087 0.289 -0.052 RESID 73 (L): -4.083 0.548 -1.802 -1.548 -0.055 -0.391 RESID 74 (A): -6.226 -0.366 1.412 4.169 -1.205 -0.573 RESID 75 (E): -2.450 -0.342 ----- 2.037 -2.645 -0.150 DATA CS_STAT_INFO N RMS: 5.131 ppm Count: 67 Average Difference: -0.896 +/- 5.090 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 51 Average Difference: 0.183 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 1.143 ppm Count: 65 Average Difference: -0.169 +/- 1.139 ppm DATA CS_STAT_INFO CA RMS: 1.479 ppm Count: 69 Average Difference: -0.068 +/- 1.488 ppm DATA CS_STAT_INFO CB RMS: 1.339 ppm Count: 64 Average Difference: 0.006 +/- 1.349 ppm DATA CS_STAT_INFO HN RMS: 0.711 ppm Count: 66 Average Difference: 0.008 +/- 0.717 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 7 (L): N 119.727 119.727 117.701 2.026 RESID 7 (L): HA 4.338 4.338 4.810 -0.472 RESID 7 (L): C 176.410 176.410 176.423 -0.013 RESID 7 (L): CA 54.010 54.010 54.622 -0.612 RESID 7 (L): CB 43.226 43.226 42.657 0.569 RESID 7 (L): H 7.919 7.919 8.422 -0.503 RESID 8 (K): N 123.008 123.008 120.004 3.004 RESID 8 (K): HA 4.365 4.365 4.609 -0.244 RESID 8 (K): C 174.512 174.512 174.616 -0.104 RESID 8 (K): CA 54.741 54.741 54.758 -0.016 RESID 8 (K): CB 35.723 35.723 35.434 0.289 RESID 8 (K): H 8.650 8.650 8.513 0.137 RESID 9 (T): N 120.273 120.273 116.536 3.737 RESID 9 (T): HA 5.372 5.372 4.571 0.801 RESID 9 (T): C 174.170 174.170 174.188 -0.018 RESID 9 (T): CA 61.756 61.756 61.602 0.154 RESID 9 (T): CB 70.757 70.757 69.469 1.288 RESID 9 (T): H 8.481 8.481 8.348 0.133 RESID 10 (Q): N 126.836 126.836 123.247 3.589 RESID 10 (Q): C 173.651 173.651 173.644 0.007 RESID 10 (Q): CA 54.236 54.236 55.416 -1.181 RESID 10 (Q): CB 34.484 34.484 32.560 1.924 RESID 10 (Q): H 9.295 9.295 8.334 0.961 RESID 11 (Q): N 121.367 121.367 124.313 -2.946 RESID 11 (Q): HA 5.646 5.646 4.968 0.678 RESID 11 (Q): C 176.069 176.069 175.580 0.489 RESID 11 (Q): CA 53.760 53.760 56.044 -2.284 RESID 11 (Q): CB 31.237 31.237 30.485 0.752 RESID 11 (Q): H 8.425 8.425 8.621 -0.196 RESID 12 (M): N 120.273 120.273 119.731 0.542 RESID 12 (M): C 173.824 173.824 173.496 0.328 RESID 12 (M): CA 54.598 54.598 55.339 -0.741 RESID 12 (M): CB 37.258 37.258 36.865 0.393 RESID 12 (M): H 9.294 9.294 8.542 0.752 RESID 13 (Q): N 122.461 122.461 123.778 -1.317 RESID 13 (Q): C 174.863 174.863 173.681 1.182 RESID 13 (Q): CA 54.753 54.753 55.252 -0.499 RESID 13 (Q): CB 30.243 30.243 32.036 -1.793 RESID 13 (Q): H 8.790 8.790 8.781 0.009 RESID 14 (V): N 126.289 126.289 122.281 4.008 RESID 14 (V): C 176.586 176.586 174.501 2.085 RESID 14 (V): CA 61.255 61.255 60.617 0.638 RESID 14 (V): CB 33.467 33.467 35.640 -2.173 RESID 14 (V): H 8.930 8.930 8.296 0.634 RESID 15 (G): N 117.539 117.539 113.832 3.707 RESID 15 (G): C 173.997 173.997 174.516 -0.519 RESID 15 (G): CA 44.245 44.245 44.676 -0.431 RESID 15 (G): H 9.351 9.351 8.882 0.469 RESID 16 (G): N 107.149 107.149 111.316 -4.167 RESID 16 (G): C 176.067 176.067 174.238 1.829 RESID 16 (G): CA 45.256 45.256 45.743 -0.487 RESID 16 (G): H 8.284 8.284 8.579 -0.295 RESID 17 (M): N 118.633 118.633 122.405 -3.772 RESID 17 (M): C 177.102 177.102 174.761 2.341 RESID 17 (M): CA 57.740 57.740 55.402 2.338 RESID 17 (M): CB 34.243 34.243 32.480 1.763 RESID 17 (M): H 8.509 8.509 7.616 0.893 RESID 18 (R): N 126.836 126.836 121.896 4.940 RESID 18 (R): C 175.032 175.032 174.899 0.133 RESID 18 (R): CA 57.239 57.239 55.542 1.697 RESID 18 (R): CB 32.744 32.744 29.994 2.750 RESID 18 (R): H 10.782 10.782 8.254 2.528 RESID 19 (C): N 114.805 114.805 118.203 -3.398 RESID 19 (C): CA 56.217 56.217 56.421 -0.204 RESID 19 (C): CB 30.413 30.413 31.251 -0.838 RESID 19 (C): H 8.425 8.425 7.565 0.860 RESID 20 (A): CA 51.257 51.257 55.296 -4.039 RESID 20 (A): CB 19.247 19.247 18.249 0.998 RESID 21 (A): N 118.906 118.906 122.986 -4.080 RESID 21 (A): HA 4.147 4.147 4.045 0.102 RESID 21 (A): C 180.553 180.553 179.314 1.239 RESID 21 (A): CA 54.756 54.756 55.077 -0.321 RESID 21 (A): CB 18.233 18.233 18.185 0.048 RESID 22 (C): N 121.914 121.914 116.755 5.159 RESID 22 (C): HA 3.821 3.821 4.163 -0.342 RESID 22 (C): C 177.966 177.966 176.742 1.224 RESID 22 (C): CA 64.748 64.748 60.099 4.649 RESID 22 (C): CB 29.245 29.245 26.593 2.652 RESID 22 (C): H 7.640 7.640 7.466 0.174 RESID 23 (A): N 119.180 119.180 123.645 -4.465 RESID 23 (A): HA 3.603 3.603 3.932 -0.329 RESID 23 (A): C 179.173 179.173 179.009 0.164 RESID 23 (A): CA 55.258 55.258 54.888 0.370 RESID 23 (A): CB 18.741 18.741 18.007 0.734 RESID 23 (A): H 6.629 6.629 8.006 -1.377 RESID 24 (S): N 112.618 112.618 113.448 -0.830 RESID 24 (S): HA 4.147 4.147 4.247 -0.100 RESID 24 (S): C 176.764 176.764 176.539 0.225 RESID 24 (S): CA 61.259 61.259 61.936 -0.677 RESID 24 (S): CB 62.754 62.754 62.959 -0.205 RESID 24 (S): H 7.752 7.752 7.903 -0.151 RESID 25 (S): N 116.992 116.992 119.325 -2.333 RESID 25 (S): HA 3.521 3.521 4.323 -0.802 RESID 25 (S): C 177.448 177.448 175.995 1.453 RESID 25 (S): CA 61.870 61.870 61.086 0.784 RESID 25 (S): CB 62.751 62.751 63.146 -0.395 RESID 25 (S): H 7.989 7.989 7.725 0.264 RESID 26 (I): N 122.461 122.461 123.679 -1.218 RESID 26 (I): HA 3.330 3.330 3.725 -0.395 RESID 26 (I): C 176.930 176.930 177.315 -0.385 RESID 26 (I): CA 66.255 66.255 65.511 0.744 RESID 26 (I): CB 38.237 38.237 37.935 0.302 RESID 26 (I): H 7.583 7.583 7.846 -0.263 RESID 27 (E): N 116.992 116.992 119.270 -2.278 RESID 27 (E): HA 3.466 3.466 3.973 -0.507 RESID 27 (E): C 178.916 178.916 179.044 -0.128 RESID 27 (E): CA 60.753 60.753 59.500 1.253 RESID 27 (E): CB 29.707 29.707 29.722 -0.015 RESID 27 (E): H 8.004 8.004 8.294 -0.290 RESID 28 (R): N 114.805 114.805 118.041 -3.236 RESID 28 (R): HA 3.956 3.956 4.148 -0.192 RESID 28 (R): C 179.517 179.517 176.743 2.774 RESID 28 (R): CA 58.752 58.752 57.856 0.895 RESID 28 (R): CB 30.746 30.746 30.392 0.354 RESID 28 (R): H 8.256 8.256 7.751 0.505 RESID 29 (A): N 118.633 118.633 120.376 -1.743 RESID 29 (A): HA 3.957 3.957 4.293 -0.336 RESID 29 (A): C 181.073 181.073 179.325 1.748 RESID 29 (A): CA 54.749 54.749 53.827 0.922 RESID 29 (A): CB 18.729 18.729 19.200 -0.471 RESID 29 (A): H 7.555 7.555 7.458 0.097 RESID 30 (L): N 115.899 115.899 121.108 -5.209 RESID 30 (L): HA 3.984 3.984 4.080 -0.096 RESID 30 (L): C 178.658 178.658 177.917 0.741 RESID 30 (L): CA 57.221 57.221 57.076 0.145 RESID 30 (L): CB 41.248 41.248 42.011 -0.763 RESID 30 (L): H 7.976 7.976 8.317 -0.341 RESID 31 (E): N 115.899 115.899 116.154 -0.255 RESID 31 (E): HA 3.738 3.738 4.253 -0.515 RESID 31 (E): C 177.793 177.793 177.500 0.293 RESID 31 (E): CA 58.727 58.727 57.380 1.347 RESID 31 (E): CB 29.241 29.241 29.710 -0.469 RESID 31 (E): H 8.116 8.116 8.112 0.004 RESID 32 (R): N 114.258 114.258 118.443 -4.185 RESID 32 (R): HA 4.147 4.147 4.465 -0.318 RESID 32 (R): C 176.757 176.757 176.852 -0.095 RESID 32 (R): CA 56.250 56.250 55.991 0.259 RESID 32 (R): CB 30.744 30.744 31.834 -1.090 RESID 32 (R): H 6.854 6.854 8.161 -1.307 RESID 33 (L): N 123.008 123.008 121.459 1.549 RESID 33 (L): HA 4.202 4.202 4.152 0.050 RESID 33 (L): C 176.412 176.412 176.212 0.200 RESID 33 (L): CA 54.249 54.249 55.251 -1.002 RESID 33 (L): CB 41.739 41.739 42.061 -0.322 RESID 33 (L): H 7.501 7.501 7.491 0.010 RESID 34 (K): N 127.383 127.383 122.950 4.433 RESID 34 (K): HA 3.874 3.874 4.206 -0.332 RESID 34 (K): C 176.412 176.412 178.048 -1.636 RESID 34 (K): CA 58.242 58.242 56.411 1.831 RESID 34 (K): CB 31.746 31.746 33.056 -1.310 RESID 34 (K): H 8.341 8.341 8.135 0.206 RESID 35 (G): N 111.524 111.524 108.408 3.116 RESID 35 (G): C 175.715 175.715 174.474 1.241 RESID 35 (G): CA 45.488 45.488 46.415 -0.927 RESID 35 (G): H 8.509 8.509 8.710 -0.201 RESID 36 (V): N 122.461 122.461 122.129 0.332 RESID 36 (V): HA 3.874 3.874 4.063 -0.189 RESID 36 (V): C 175.032 175.032 175.374 -0.342 RESID 36 (V): CA 63.757 63.757 63.235 0.522 RESID 36 (V): CB 31.250 31.250 31.464 -0.214 RESID 36 (V): H 7.892 7.892 7.855 0.037 RESID 37 (A): N 131.758 131.758 130.140 1.618 RESID 37 (A): HA 4.365 4.365 4.640 -0.275 RESID 37 (A): C 177.619 177.619 176.788 0.831 RESID 37 (A): CA 53.246 53.246 52.337 0.909 RESID 37 (A): CB 20.722 20.722 21.440 -0.718 RESID 37 (A): H 9.042 9.042 8.857 0.185 RESID 38 (E): N 114.258 114.258 117.550 -3.292 RESID 38 (E): HA 4.501 4.501 4.508 -0.007 RESID 38 (E): C 173.651 173.651 174.044 -0.393 RESID 38 (E): CA 55.577 55.577 56.796 -1.219 RESID 38 (E): CB 33.666 33.666 32.408 1.258 RESID 38 (E): H 7.555 7.555 7.831 -0.276 RESID 39 (A): N 125.742 125.742 127.346 -1.604 RESID 39 (A): HA 5.101 5.101 5.022 0.079 RESID 39 (A): C 175.033 175.033 175.624 -0.591 RESID 39 (A): CA 51.280 51.280 51.359 -0.080 RESID 39 (A): CB 23.237 23.237 22.474 0.762 RESID 39 (A): H 9.014 9.014 8.399 0.615 RESID 40 (S): N 113.711 113.711 115.877 -2.166 RESID 40 (S): HA 4.855 4.855 5.173 -0.318 RESID 40 (S): C 173.824 173.824 173.226 0.598 RESID 40 (S): CA 56.254 56.254 57.567 -1.313 RESID 40 (S): CB 65.255 65.255 65.848 -0.593 RESID 40 (S): H 8.481 8.481 8.858 -0.377 RESID 41 (V): N 129.570 129.570 122.721 6.849 RESID 41 (V): C 175.204 175.204 175.775 -0.571 RESID 41 (V): CA 60.265 60.265 60.669 -0.404 RESID 41 (V): CB 33.743 33.743 32.450 1.293 RESID 41 (V): H 10.164 10.164 9.345 0.819 RESID 42 (T): N 123.008 123.008 122.880 0.128 RESID 42 (T): HA 4.392 4.392 4.677 -0.285 RESID 42 (T): C 175.030 175.030 174.464 0.566 RESID 42 (T): CA 60.760 60.760 61.304 -0.544 RESID 42 (T): CB 69.255 69.255 69.592 -0.337 RESID 42 (T): H 8.453 8.453 8.689 -0.236 RESID 43 (V): N 128.476 128.476 128.144 0.332 RESID 43 (V): HA 3.302 3.302 3.759 -0.457 RESID 43 (V): C 176.067 176.067 176.877 -0.810 RESID 43 (V): CA 63.268 63.268 65.653 -2.385 RESID 43 (V): CB 32.227 32.227 31.723 0.504 RESID 43 (V): H 8.789 8.789 8.835 -0.046 RESID 44 (A): N 119.180 119.180 121.230 -2.050 RESID 44 (A): HA 3.984 3.984 4.161 -0.177 RESID 44 (A): C 179.167 179.167 178.665 0.502 RESID 44 (A): CA 55.225 55.225 54.353 0.872 RESID 44 (A): CB 18.995 18.995 18.711 0.284 RESID 44 (A): H 8.509 8.509 8.029 0.480 RESID 45 (T): N 135.586 135.586 106.814 28.772 RESID 45 (T): HA 4.338 4.338 4.383 -0.045 RESID 45 (T): C 176.237 176.237 174.915 1.322 RESID 45 (T): CA 60.254 60.254 60.452 -0.198 RESID 45 (T): CB 70.261 70.261 69.504 0.757 RESID 45 (T): H 6.713 6.713 7.514 -0.801 RESID 46 (G): N 110.977 110.977 110.875 0.102 RESID 46 (G): C 172.096 172.096 173.081 -0.985 RESID 46 (G): CA 46.225 46.225 45.447 0.778 RESID 46 (G): H 7.835 7.835 7.501 0.334 RESID 47 (R): N 118.086 118.086 116.479 1.607 RESID 47 (R): C 175.032 175.032 173.476 1.556 RESID 47 (R): CA 56.250 56.250 54.268 1.982 RESID 47 (R): CB 31.739 31.739 33.489 -1.750 RESID 47 (R): H 7.303 7.303 8.212 -0.909 RESID 48 (L): N 129.023 129.023 118.891 10.132 RESID 48 (L): HA 5.019 5.019 5.324 -0.305 RESID 48 (L): C 175.033 175.033 175.423 -0.390 RESID 48 (L): CA 53.250 53.250 53.783 -0.533 RESID 48 (L): CB 45.081 45.081 47.184 -2.103 RESID 48 (L): H 8.986 8.986 8.788 0.198 RESID 49 (T): N 123.008 123.008 116.991 6.017 RESID 49 (T): HA 4.964 4.964 5.299 -0.335 RESID 49 (T): C 173.475 173.475 172.693 0.782 RESID 49 (T): CA 61.752 61.752 61.908 -0.156 RESID 49 (T): CB 69.756 69.756 71.296 -1.540 RESID 49 (T): H 9.154 9.154 8.333 0.821 RESID 50 (V): N 125.195 125.195 125.509 -0.314 RESID 50 (V): HA 5.182 5.182 4.639 0.543 RESID 50 (V): C 172.614 172.614 173.482 -0.868 RESID 50 (V): CA 58.762 58.762 60.329 -1.567 RESID 50 (V): CB 35.452 35.452 35.439 0.013 RESID 50 (V): H 9.071 9.071 9.240 -0.169 RESID 51 (T): N 124.648 124.648 124.669 -0.021 RESID 51 (T): HA 5.782 5.782 5.299 0.483 RESID 51 (T): C 174.684 174.684 173.688 0.996 RESID 51 (T): CA 61.248 61.248 60.943 0.305 RESID 51 (T): CB 70.265 70.265 69.487 0.778 RESID 51 (T): H 8.930 8.930 8.804 0.126 RESID 52 (Y): N 124.648 124.648 123.130 1.518 RESID 52 (Y): HA 5.291 5.291 5.222 0.069 RESID 52 (Y): C 171.408 171.408 172.924 -1.516 RESID 52 (Y): CA 55.245 55.245 55.815 -0.570 RESID 52 (Y): CB 41.754 41.754 41.125 0.629 RESID 52 (Y): H 9.603 9.603 8.560 1.043 RESID 53 (D): N 119.180 119.180 121.563 -2.383 RESID 53 (D): HA 4.965 4.965 5.274 -0.309 RESID 53 (D): CA 50.009 50.009 50.626 -0.617 RESID 53 (D): CB 41.558 41.558 43.066 -1.508 RESID 53 (D): H 8.481 8.481 8.325 0.156 RESID 54 (P): HA 5.373 5.373 4.799 0.574 RESID 54 (P): C 178.311 178.311 176.411 1.900 RESID 54 (P): CA 63.263 63.263 64.118 -0.855 RESID 54 (P): CB 32.243 32.243 31.779 0.464 RESID 55 (K): N 116.992 116.992 117.975 -0.983 RESID 55 (K): HA 4.120 4.120 4.386 -0.266 RESID 55 (K): C 177.802 177.802 177.845 -0.043 RESID 55 (K): CA 57.726 57.726 57.400 0.326 RESID 55 (K): CB 31.865 31.865 33.400 -1.535 RESID 55 (K): H 8.284 8.284 8.235 0.049 RESID 56 (Q): N 115.352 115.352 118.814 -3.462 RESID 56 (Q): HA 4.311 4.311 4.266 0.045 RESID 56 (Q): C 175.031 175.031 176.839 -1.808 RESID 56 (Q): CA 56.756 56.756 57.277 -0.521 RESID 56 (Q): CB 33.752 33.752 29.741 4.011 RESID 56 (Q): H 7.864 7.864 8.597 -0.733 RESID 57 (V): N 120.273 120.273 112.684 7.589 RESID 57 (V): HA 4.393 4.393 4.507 -0.114 RESID 57 (V): C 170.718 170.718 173.781 -3.063 RESID 57 (V): CA 59.772 59.772 59.643 0.129 RESID 57 (V): CB 34.228 34.228 34.064 0.164 RESID 57 (V): H 8.172 8.172 8.139 0.033 RESID 58 (S): N 116.992 116.992 112.620 4.372 RESID 58 (S): C 175.377 175.377 175.009 0.368 RESID 58 (S): CA 55.251 55.251 57.409 -2.158 RESID 58 (S): CB 66.750 66.750 65.937 0.813 RESID 58 (S): H 7.611 7.611 7.785 -0.174 RESID 59 (E): N 120.820 120.820 121.265 -0.445 RESID 59 (E): HA 3.358 3.358 3.828 -0.470 RESID 59 (E): C 178.308 178.308 177.427 0.881 RESID 59 (E): CA 59.743 59.743 58.733 1.010 RESID 59 (E): CB 29.240 29.240 28.652 0.588 RESID 59 (E): H 8.930 8.930 8.830 0.100 RESID 60 (I): N 118.086 118.086 120.728 -2.642 RESID 60 (I): HA 3.738 3.738 3.767 -0.029 RESID 60 (I): C 177.448 177.448 178.197 -0.749 RESID 60 (I): CA 63.749 63.749 63.965 -0.216 RESID 60 (I): CB 37.515 37.515 36.677 0.838 RESID 60 (I): H 7.583 7.583 7.650 -0.067 RESID 61 (T): N 119.727 119.727 115.030 4.697 RESID 61 (T): HA 3.766 3.766 4.014 -0.248 RESID 61 (T): C 177.104 177.104 176.485 0.619 RESID 61 (T): CA 66.264 66.264 67.369 -1.105 RESID 61 (T): CB 68.245 68.245 68.475 -0.230 RESID 61 (T): H 7.471 7.471 7.649 -0.178 RESID 62 (I): N 121.367 121.367 120.904 0.463 RESID 62 (I): HA 3.031 3.031 3.931 -0.900 RESID 62 (I): C 176.756 176.756 176.422 0.334 RESID 62 (I): CA 65.760 65.760 62.519 3.241 RESID 62 (I): CB 38.251 38.251 37.760 0.491 RESID 62 (I): H 7.259 7.259 7.264 -0.005 RESID 63 (Q): N 117.539 117.539 120.980 -3.441 RESID 63 (Q): HA 3.602 3.602 3.857 -0.255 RESID 63 (Q): C 179.172 179.172 178.220 0.952 RESID 63 (Q): CA 59.755 59.755 60.082 -0.327 RESID 63 (Q): CB 27.734 27.734 28.639 -0.905 RESID 63 (Q): H 7.976 7.976 8.480 -0.504 RESID 64 (E): N 119.180 119.180 117.729 1.451 RESID 64 (E): HA 3.874 3.874 4.020 -0.146 RESID 64 (E): C 179.866 179.866 179.147 0.719 RESID 64 (E): CA 59.259 59.259 58.925 0.334 RESID 64 (E): CB 29.700 29.700 29.269 0.431 RESID 64 (E): H 8.622 8.622 8.478 0.144 RESID 65 (R): N 119.727 119.727 120.905 -1.178 RESID 65 (R): HA 4.093 4.093 4.177 -0.084 RESID 65 (R): C 178.310 178.310 178.514 -0.204 RESID 65 (R): CA 57.256 57.256 58.180 -0.924 RESID 65 (R): CB 28.748 28.748 29.454 -0.706 RESID 65 (R): H 7.891 7.891 7.607 0.284 RESID 66 (I): N 118.086 118.086 119.860 -1.774 RESID 66 (I): HA 3.547 3.547 3.827 -0.280 RESID 66 (I): C 178.311 178.311 177.637 0.674 RESID 66 (I): CA 64.745 64.745 65.097 -0.352 RESID 66 (I): CB 37.681 37.681 37.887 -0.206 RESID 66 (I): H 7.443 7.443 8.035 -0.592 RESID 67 (A): N 121.914 121.914 122.279 -0.365 RESID 67 (A): HA 4.529 4.529 4.538 -0.009 RESID 67 (A): C 182.626 182.626 180.285 2.341 RESID 67 (A): CA 54.250 54.250 54.575 -0.325 RESID 67 (A): CB 17.735 17.735 18.407 -0.672 RESID 67 (A): H 8.116 8.116 8.514 -0.398 RESID 68 (A): N 121.367 121.367 121.690 -0.323 RESID 68 (A): HA 4.012 4.012 4.145 -0.133 RESID 68 (A): C 179.690 179.690 179.127 0.563 RESID 68 (A): CA 54.259 54.259 54.242 0.017 RESID 68 (A): CB 18.221 18.221 18.536 -0.315 RESID 68 (A): H 7.948 7.948 7.633 0.315 RESID 69 (L): N 116.445 116.445 116.294 0.151 RESID 69 (L): HA 4.147 4.147 4.142 0.005 RESID 69 (L): C 176.931 176.931 176.849 0.082 RESID 69 (L): CA 55.245 55.245 55.160 0.085 RESID 69 (L): CB 43.241 43.241 42.169 1.073 RESID 69 (L): H 7.247 7.247 7.515 -0.268 RESID 70 (G): N 103.867 103.867 104.180 -0.313 RESID 70 (G): C 173.651 173.651 174.148 -0.497 RESID 70 (G): CA 44.472 44.472 44.564 -0.092 RESID 70 (G): H 7.668 7.668 7.469 0.199 RESID 71 (Y): N 119.180 119.180 118.531 0.649 RESID 71 (Y): C 174.513 174.513 174.683 -0.170 RESID 71 (Y): CA 57.020 57.020 56.401 0.619 RESID 71 (Y): CB 39.502 39.502 40.584 -1.082 RESID 71 (Y): H 6.798 6.798 7.668 -0.870 RESID 72 (T): N 109.883 109.883 112.667 -2.784 RESID 72 (T): C 173.998 173.998 173.838 0.160 RESID 72 (T): CA 60.249 60.249 61.115 -0.866 RESID 72 (T): CB 71.254 71.254 70.458 0.796 RESID 72 (T): H 8.144 8.144 8.323 -0.179 RESID 73 (L): N 122.461 122.461 123.248 -0.787 RESID 73 (L): HA 5.046 5.046 4.960 0.086 RESID 73 (L): C 174.168 174.168 175.761 -1.593 RESID 73 (L): CA 53.252 53.252 54.479 -1.227 RESID 73 (L): CB 43.743 43.743 42.954 0.789 RESID 73 (L): H 8.397 8.397 8.585 -0.188 RESID 74 (A): N 125.195 125.195 124.363 0.832 RESID 74 (A): HA 4.338 4.338 4.692 -0.354 RESID 74 (A): C 176.931 176.931 175.716 1.215 RESID 74 (A): CA 55.254 55.254 51.665 3.589 RESID 74 (A): CB 18.225 18.225 21.739 -3.514 RESID 74 (A): H 8.200 8.200 8.610 -0.410 RESID 75 (E): N 120.820 120.820 123.385 -2.565 RESID 75 (E): HA 4.474 4.474 4.786 -0.312 RESID 75 (E): CA 54.458 54.458 52.497 1.961 RESID 75 (E): CB 29.591 29.591 31.127 -1.536 RESID 75 (E): H 8.397 8.397 8.715 -0.318 N HA C CA CB H RESID 8 (K): 3.004 -0.244 -0.104 -0.016 0.289 0.137 RESID 9 (T): 3.737 0.801 -0.018 0.154 1.288 0.133 RESID 10 (Q): 3.589 ----- 0.007 -1.181 1.924 0.961 RESID 11 (Q): -2.946 0.678 0.489 -2.284 0.752 -0.196 RESID 12 (M): 0.542 ----- 0.328 -0.741 0.393 0.752 RESID 13 (Q): -1.317 ----- 1.182 -0.499 -1.793 0.009 RESID 14 (V): 4.008 ----- 2.085 0.638 -2.173 0.634 RESID 15 (G): 3.707 ----- -0.519 -0.431 ----- 0.469 RESID 16 (G): -4.167 ----- 1.829 -0.487 ----- -0.295 RESID 17 (M): -3.772 ----- 2.341 2.338 1.763 0.893 RESID 18 (R): 4.940 ----- 0.133 1.697 2.750 2.528 RESID 19 (C): -3.398 ----- ----- -0.204 -0.838 0.860 RESID 20 (A): ----- ----- ----- -4.039 0.998 ----- RESID 21 (A): -4.080 0.102 1.239 -0.321 0.048 ----- RESID 22 (C): 5.159 -0.342 1.224 4.649 2.652 0.174 RESID 23 (A): -4.465 -0.329 0.164 0.370 0.734 -1.377 RESID 24 (S): -0.830 -0.100 0.225 -0.677 -0.205 -0.151 RESID 25 (S): -2.333 -0.802 1.453 0.784 -0.395 0.264 RESID 26 (I): -1.218 -0.395 -0.385 0.744 0.302 -0.263 RESID 27 (E): -2.278 -0.507 -0.128 1.253 -0.015 -0.290 RESID 28 (R): -3.236 -0.192 2.774 0.895 0.354 0.505 RESID 29 (A): -1.743 -0.336 1.748 0.922 -0.471 0.097 RESID 30 (L): -5.209 -0.096 0.741 0.145 -0.763 -0.341 RESID 31 (E): -0.255 -0.515 0.293 1.347 -0.469 0.004 RESID 32 (R): -4.185 -0.318 -0.095 0.259 -1.090 -1.307 RESID 33 (L): 1.549 0.050 0.200 -1.002 -0.322 0.010 RESID 34 (K): 4.433 -0.332 -1.636 1.831 -1.310 0.206 RESID 35 (G): 3.116 ----- 1.241 -0.927 ----- -0.201 RESID 36 (V): 0.332 -0.189 -0.342 0.522 -0.214 0.037 RESID 37 (A): 1.618 -0.275 0.831 0.909 -0.718 0.185 RESID 38 (E): -3.292 -0.007 -0.393 -1.219 1.258 -0.276 RESID 39 (A): -1.604 0.079 -0.591 -0.080 0.762 0.615 RESID 40 (S): -2.166 -0.318 0.598 -1.313 -0.593 -0.377 RESID 41 (V): 6.849 ----- -0.571 -0.404 1.293 0.819 RESID 42 (T): 0.128 -0.285 0.566 -0.544 -0.337 -0.236 RESID 43 (V): 0.332 -0.457 -0.810 -2.385 0.504 -0.046 RESID 44 (A): -2.050 -0.177 0.502 0.872 0.284 0.480 RESID 45 (T): 28.772 -0.045 1.322 -0.198 0.757 -0.801 RESID 46 (G): 0.102 ----- -0.985 0.778 ----- 0.334 RESID 47 (R): 1.607 ----- 1.556 1.982 -1.750 -0.909 RESID 48 (L): 10.132 -0.305 -0.390 -0.533 -2.103 0.198 RESID 49 (T): 6.017 -0.335 0.782 -0.156 -1.540 0.821 RESID 50 (V): -0.314 0.543 -0.868 -1.567 0.013 -0.169 RESID 51 (T): -0.021 0.483 0.996 0.305 0.778 0.126 RESID 52 (Y): 1.518 0.069 -1.516 -0.570 0.629 1.043 RESID 53 (D): -2.383 -0.309 ----- -0.617 -1.508 0.156 RESID 54 (P): ----- 0.574 1.900 -0.855 0.464 ----- RESID 55 (K): -0.983 -0.266 -0.043 0.326 -1.535 0.049 RESID 56 (Q): -3.462 0.045 -1.808 -0.521 4.011 -0.733 RESID 57 (V): 7.589 -0.114 -3.063 0.129 0.164 0.033 RESID 58 (S): 4.372 ----- 0.368 -2.158 0.813 -0.174 RESID 59 (E): -0.445 -0.470 0.881 1.010 0.588 0.100 RESID 60 (I): -2.642 -0.029 -0.749 -0.216 0.838 -0.067 RESID 61 (T): 4.697 -0.248 0.619 -1.105 -0.230 -0.178 RESID 62 (I): 0.463 -0.900 0.334 3.241 0.491 -0.005 RESID 63 (Q): -3.441 -0.255 0.952 -0.327 -0.905 -0.504 RESID 64 (E): 1.451 -0.146 0.719 0.334 0.431 0.144 RESID 65 (R): -1.178 -0.084 -0.204 -0.924 -0.706 0.284 RESID 66 (I): -1.774 -0.280 0.674 -0.352 -0.206 -0.592 RESID 67 (A): -0.365 -0.009 2.341 -0.325 -0.672 -0.398 RESID 68 (A): -0.323 -0.133 0.563 0.017 -0.315 0.315 RESID 69 (L): 0.151 0.005 0.082 0.085 1.073 -0.268 RESID 70 (G): -0.313 ----- -0.497 -0.092 ----- 0.199 RESID 71 (Y): 0.649 ----- -0.170 0.619 -1.082 -0.870 RESID 72 (T): -2.784 ----- 0.160 -0.866 0.796 -0.179 RESID 73 (L): -0.787 0.086 -1.593 -1.227 0.789 -0.188 RESID 74 (A): 0.832 -0.354 1.215 3.589 -3.514 -0.410 RESID 75 (E): -2.565 -0.312 ----- 1.961 -1.536 -0.318 DATA CS_STAT_INFO N RMS: 4.759 ppm Count: 67 Average Difference: -0.584 +/- 4.759 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 51 Average Difference: 0.152 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.107 ppm Count: 65 Average Difference: -0.310 +/- 1.071 ppm DATA CS_STAT_INFO CA RMS: 1.350 ppm Count: 69 Average Difference: -0.040 +/- 1.359 ppm DATA CS_STAT_INFO CB RMS: 1.242 ppm Count: 64 Average Difference: -0.035 +/- 1.252 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 66 Average Difference: -0.030 +/- 0.589 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 7 (L): N 119.727 119.727 118.827 0.900 RESID 7 (L): HA 4.338 4.338 4.772 -0.434 RESID 7 (L): C 176.410 176.410 174.882 1.528 RESID 7 (L): CA 54.010 54.010 54.614 -0.604 RESID 7 (L): CB 43.226 43.226 45.610 -2.384 RESID 7 (L): H 7.919 7.919 8.104 -0.185 RESID 8 (K): N 123.008 123.008 121.551 1.457 RESID 8 (K): HA 4.365 4.365 4.658 -0.293 RESID 8 (K): C 174.512 174.512 175.745 -1.233 RESID 8 (K): CA 54.741 54.741 54.917 -0.176 RESID 8 (K): CB 35.723 35.723 34.710 1.013 RESID 8 (K): H 8.650 8.650 8.522 0.128 RESID 9 (T): N 120.273 120.273 119.463 0.810 RESID 9 (T): HA 5.372 5.372 4.980 0.392 RESID 9 (T): C 174.170 174.170 174.490 -0.320 RESID 9 (T): CA 61.756 61.756 62.085 -0.329 RESID 9 (T): CB 70.757 70.757 69.686 1.071 RESID 9 (T): H 8.481 8.481 8.356 0.125 RESID 10 (Q): N 126.836 126.836 124.303 2.533 RESID 10 (Q): C 173.651 173.651 173.854 -0.203 RESID 10 (Q): CA 54.236 54.236 54.976 -0.740 RESID 10 (Q): CB 34.484 34.484 32.614 1.870 RESID 10 (Q): H 9.295 9.295 8.927 0.368 RESID 11 (Q): N 121.367 121.367 125.532 -4.165 RESID 11 (Q): HA 5.646 5.646 4.972 0.674 RESID 11 (Q): C 176.069 176.069 175.333 0.736 RESID 11 (Q): CA 53.760 53.760 55.746 -1.986 RESID 11 (Q): CB 31.237 31.237 30.337 0.900 RESID 11 (Q): H 8.425 8.425 8.610 -0.185 RESID 12 (M): N 120.273 120.273 120.585 -0.312 RESID 12 (M): C 173.824 173.824 174.019 -0.195 RESID 12 (M): CA 54.598 54.598 54.697 -0.099 RESID 12 (M): CB 37.258 37.258 36.354 0.904 RESID 12 (M): H 9.294 9.294 8.764 0.530 RESID 13 (Q): N 122.461 122.461 118.501 3.960 RESID 13 (Q): C 174.863 174.863 174.644 0.219 RESID 13 (Q): CA 54.753 54.753 54.971 -0.218 RESID 13 (Q): CB 30.243 30.243 31.806 -1.563 RESID 13 (Q): H 8.790 8.790 8.325 0.465 RESID 14 (V): N 126.289 126.289 119.462 6.827 RESID 14 (V): C 176.586 176.586 175.238 1.348 RESID 14 (V): CA 61.255 61.255 60.361 0.894 RESID 14 (V): CB 33.467 33.467 34.810 -1.343 RESID 14 (V): H 8.930 8.930 8.547 0.383 RESID 15 (G): N 117.539 117.539 115.512 2.027 RESID 15 (G): C 173.997 173.997 173.629 0.368 RESID 15 (G): CA 44.245 44.245 45.058 -0.813 RESID 15 (G): H 9.351 9.351 8.814 0.537 RESID 16 (G): N 107.149 107.149 106.881 0.268 RESID 16 (G): C 176.067 176.067 173.978 2.089 RESID 16 (G): CA 45.256 45.256 44.935 0.320 RESID 16 (G): H 8.284 8.284 7.276 1.008 RESID 17 (M): N 118.633 118.633 118.449 0.184 RESID 17 (M): C 177.102 177.102 177.463 -0.361 RESID 17 (M): CA 57.740 57.740 54.535 3.205 RESID 17 (M): CB 34.243 34.243 32.199 2.044 RESID 17 (M): H 8.509 8.509 7.859 0.649 RESID 18 (R): N 126.836 126.836 117.885 8.951 RESID 18 (R): C 175.032 175.032 175.414 -0.382 RESID 18 (R): CA 57.239 57.239 56.339 0.900 RESID 18 (R): CB 32.744 32.744 27.541 5.203 RESID 18 (R): H 10.782 10.782 8.119 2.663 RESID 19 (C): N 114.805 114.805 118.623 -3.818 RESID 19 (C): CA 56.217 56.217 57.261 -1.044 RESID 19 (C): CB 30.413 30.413 30.351 0.062 RESID 19 (C): H 8.425 8.425 7.786 0.639 RESID 20 (A): CA 51.257 51.257 54.816 -3.559 RESID 20 (A): CB 19.247 19.247 19.040 0.207 RESID 21 (A): N 118.906 118.906 119.654 -0.748 RESID 21 (A): HA 4.147 4.147 4.133 0.014 RESID 21 (A): C 180.553 180.553 178.182 2.371 RESID 21 (A): CA 54.756 54.756 54.103 0.653 RESID 21 (A): CB 18.233 18.233 17.989 0.244 RESID 22 (C): N 121.914 121.914 115.905 6.009 RESID 22 (C): HA 3.821 3.821 4.489 -0.668 RESID 22 (C): C 177.966 177.966 177.018 0.948 RESID 22 (C): CA 64.748 64.748 60.157 4.591 RESID 22 (C): CB 29.245 29.245 29.214 0.031 RESID 22 (C): H 7.640 7.640 7.572 0.068 RESID 23 (A): N 119.180 119.180 124.715 -5.535 RESID 23 (A): HA 3.603 3.603 3.990 -0.387 RESID 23 (A): C 179.173 179.173 178.685 0.488 RESID 23 (A): CA 55.258 55.258 55.128 0.130 RESID 23 (A): CB 18.741 18.741 18.271 0.469 RESID 23 (A): H 6.629 6.629 8.444 -1.815 RESID 24 (S): N 112.618 112.618 113.926 -1.308 RESID 24 (S): HA 4.147 4.147 4.103 0.044 RESID 24 (S): C 176.764 176.764 176.964 -0.200 RESID 24 (S): CA 61.259 61.259 61.765 -0.506 RESID 24 (S): CB 62.754 62.754 62.885 -0.131 RESID 24 (S): H 7.752 7.752 7.920 -0.168 RESID 25 (S): N 116.992 116.992 117.952 -0.960 RESID 25 (S): HA 3.521 3.521 4.284 -0.763 RESID 25 (S): C 177.448 177.448 175.765 1.683 RESID 25 (S): CA 61.870 61.870 61.113 0.757 RESID 25 (S): CB 62.751 62.751 63.152 -0.401 RESID 25 (S): H 7.989 7.989 7.749 0.240 RESID 26 (I): N 122.461 122.461 123.521 -1.060 RESID 26 (I): HA 3.330 3.330 3.845 -0.515 RESID 26 (I): C 176.930 176.930 177.180 -0.250 RESID 26 (I): CA 66.255 66.255 63.889 2.366 RESID 26 (I): CB 38.237 38.237 38.134 0.103 RESID 26 (I): H 7.583 7.583 7.429 0.154 RESID 27 (E): N 116.992 116.992 120.075 -3.083 RESID 27 (E): HA 3.466 3.466 3.886 -0.420 RESID 27 (E): C 178.916 178.916 178.905 0.011 RESID 27 (E): CA 60.753 60.753 59.418 1.335 RESID 27 (E): CB 29.707 29.707 29.735 -0.028 RESID 27 (E): H 8.004 8.004 8.490 -0.486 RESID 28 (R): N 114.805 114.805 119.452 -4.647 RESID 28 (R): HA 3.956 3.956 4.060 -0.104 RESID 28 (R): C 179.517 179.517 177.153 2.364 RESID 28 (R): CA 58.752 58.752 59.178 -0.427 RESID 28 (R): CB 30.746 30.746 30.361 0.385 RESID 28 (R): H 8.256 8.256 8.239 0.017 RESID 29 (A): N 118.633 118.633 119.653 -1.020 RESID 29 (A): HA 3.957 3.957 4.276 -0.319 RESID 29 (A): C 181.073 181.073 180.222 0.851 RESID 29 (A): CA 54.749 54.749 54.036 0.713 RESID 29 (A): CB 18.729 18.729 18.540 0.189 RESID 29 (A): H 7.555 7.555 7.628 -0.073 RESID 30 (L): N 115.899 115.899 120.724 -4.825 RESID 30 (L): HA 3.984 3.984 4.054 -0.070 RESID 30 (L): C 178.658 178.658 178.675 -0.017 RESID 30 (L): CA 57.221 57.221 57.698 -0.477 RESID 30 (L): CB 41.248 41.248 41.996 -0.748 RESID 30 (L): H 7.976 7.976 8.395 -0.419 RESID 31 (E): N 115.899 115.899 115.837 0.062 RESID 31 (E): HA 3.738 3.738 4.099 -0.361 RESID 31 (E): C 177.793 177.793 177.497 0.296 RESID 31 (E): CA 58.727 58.727 58.551 0.176 RESID 31 (E): CB 29.241 29.241 29.360 -0.119 RESID 31 (E): H 8.116 8.116 7.831 0.285 RESID 32 (R): N 114.258 114.258 117.395 -3.137 RESID 32 (R): HA 4.147 4.147 4.423 -0.276 RESID 32 (R): C 176.757 176.757 176.700 0.057 RESID 32 (R): CA 56.250 56.250 55.599 0.651 RESID 32 (R): CB 30.744 30.744 31.370 -0.626 RESID 32 (R): H 6.854 6.854 7.519 -0.665 RESID 33 (L): N 123.008 123.008 122.973 0.035 RESID 33 (L): HA 4.202 4.202 4.169 0.033 RESID 33 (L): C 176.412 176.412 176.563 -0.151 RESID 33 (L): CA 54.249 54.249 55.365 -1.116 RESID 33 (L): CB 41.739 41.739 41.656 0.083 RESID 33 (L): H 7.501 7.501 7.586 -0.085 RESID 34 (K): N 127.383 127.383 126.213 1.170 RESID 34 (K): HA 3.874 3.874 4.186 -0.312 RESID 34 (K): C 176.412 176.412 177.587 -1.175 RESID 34 (K): CA 58.242 58.242 57.427 0.815 RESID 34 (K): CB 31.746 31.746 31.878 -0.132 RESID 34 (K): H 8.341 8.341 8.674 -0.333 RESID 35 (G): N 111.524 111.524 110.659 0.865 RESID 35 (G): C 175.715 175.715 173.381 2.334 RESID 35 (G): CA 45.488 45.488 44.958 0.530 RESID 35 (G): H 8.509 8.509 8.616 -0.107 RESID 36 (V): N 122.461 122.461 120.602 1.859 RESID 36 (V): HA 3.874 3.874 4.402 -0.528 RESID 36 (V): C 175.032 175.032 174.288 0.744 RESID 36 (V): CA 63.757 63.757 61.569 2.188 RESID 36 (V): CB 31.250 31.250 32.974 -1.724 RESID 36 (V): H 7.892 7.892 7.938 -0.046 RESID 37 (A): N 131.758 131.758 129.513 2.245 RESID 37 (A): HA 4.365 4.365 4.667 -0.301 RESID 37 (A): C 177.619 177.619 176.806 0.813 RESID 37 (A): CA 53.246 53.246 52.130 1.116 RESID 37 (A): CB 20.722 20.722 21.550 -0.828 RESID 37 (A): H 9.042 9.042 9.090 -0.048 RESID 38 (E): N 114.258 114.258 117.489 -3.231 RESID 38 (E): HA 4.501 4.501 4.561 -0.060 RESID 38 (E): C 173.651 173.651 173.844 -0.193 RESID 38 (E): CA 55.577 55.577 56.570 -0.993 RESID 38 (E): CB 33.666 33.666 32.414 1.252 RESID 38 (E): H 7.555 7.555 7.727 -0.172 RESID 39 (A): N 125.742 125.742 126.199 -0.457 RESID 39 (A): HA 5.101 5.101 5.078 0.023 RESID 39 (A): C 175.033 175.033 175.430 -0.397 RESID 39 (A): CA 51.280 51.280 51.319 -0.039 RESID 39 (A): CB 23.237 23.237 22.415 0.822 RESID 39 (A): H 9.014 9.014 8.395 0.619 RESID 40 (S): N 113.711 113.711 115.026 -1.315 RESID 40 (S): HA 4.855 4.855 5.012 -0.157 RESID 40 (S): C 173.824 173.824 172.548 1.276 RESID 40 (S): CA 56.254 56.254 58.219 -1.966 RESID 40 (S): CB 65.255 65.255 65.013 0.242 RESID 40 (S): H 8.481 8.481 8.989 -0.508 RESID 41 (V): N 129.570 129.570 125.682 3.888 RESID 41 (V): C 175.204 175.204 176.235 -1.031 RESID 41 (V): CA 60.265 60.265 60.980 -0.715 RESID 41 (V): CB 33.743 33.743 32.381 1.362 RESID 41 (V): H 10.164 10.164 9.471 0.693 RESID 42 (T): N 123.008 123.008 125.216 -2.208 RESID 42 (T): HA 4.392 4.392 4.450 -0.058 RESID 42 (T): C 175.030 175.030 175.101 -0.071 RESID 42 (T): CA 60.760 60.760 61.919 -1.159 RESID 42 (T): CB 69.255 69.255 68.630 0.625 RESID 42 (T): H 8.453 8.453 8.815 -0.362 RESID 43 (V): N 128.476 128.476 128.081 0.395 RESID 43 (V): HA 3.302 3.302 3.764 -0.462 RESID 43 (V): C 176.067 176.067 177.721 -1.654 RESID 43 (V): CA 63.268 63.268 64.911 -1.643 RESID 43 (V): CB 32.227 32.227 31.718 0.509 RESID 43 (V): H 8.789 8.789 8.416 0.373 RESID 44 (A): N 119.180 119.180 118.180 1.000 RESID 44 (A): HA 3.984 3.984 4.125 -0.141 RESID 44 (A): C 179.167 179.167 177.705 1.462 RESID 44 (A): CA 55.225 55.225 53.972 1.253 RESID 44 (A): CB 18.995 18.995 18.600 0.395 RESID 44 (A): H 8.509 8.509 8.471 0.038 RESID 45 (T): N 135.586 135.586 106.445 29.141 RESID 45 (T): HA 4.338 4.338 4.368 -0.030 RESID 45 (T): C 176.237 176.237 175.756 0.481 RESID 45 (T): CA 60.254 60.254 61.709 -1.455 RESID 45 (T): CB 70.261 70.261 71.308 -1.047 RESID 45 (T): H 6.713 6.713 7.357 -0.644 RESID 46 (G): N 110.977 110.977 112.969 -1.992 RESID 46 (G): C 172.096 172.096 173.289 -1.193 RESID 46 (G): CA 46.225 46.225 45.730 0.495 RESID 46 (G): H 7.835 7.835 8.082 -0.247 RESID 47 (R): N 118.086 118.086 117.806 0.280 RESID 47 (R): C 175.032 175.032 174.549 0.483 RESID 47 (R): CA 56.250 56.250 54.601 1.649 RESID 47 (R): CB 31.739 31.739 33.846 -2.107 RESID 47 (R): H 7.303 7.303 7.836 -0.533 RESID 48 (L): N 129.023 129.023 119.713 9.310 RESID 48 (L): HA 5.019 5.019 5.242 -0.223 RESID 48 (L): C 175.033 175.033 175.631 -0.598 RESID 48 (L): CA 53.250 53.250 53.505 -0.255 RESID 48 (L): CB 45.081 45.081 46.724 -1.643 RESID 48 (L): H 8.986 8.986 8.867 0.119 RESID 49 (T): N 123.008 123.008 117.139 5.869 RESID 49 (T): HA 4.964 4.964 5.283 -0.319 RESID 49 (T): C 173.475 173.475 172.709 0.766 RESID 49 (T): CA 61.752 61.752 61.977 -0.225 RESID 49 (T): CB 69.756 69.756 71.320 -1.564 RESID 49 (T): H 9.154 9.154 8.408 0.746 RESID 50 (V): N 125.195 125.195 125.364 -0.169 RESID 50 (V): HA 5.182 5.182 4.934 0.248 RESID 50 (V): C 172.614 172.614 173.442 -0.828 RESID 50 (V): CA 58.762 58.762 60.136 -1.374 RESID 50 (V): CB 35.452 35.452 35.554 -0.102 RESID 50 (V): H 9.071 9.071 9.310 -0.239 RESID 51 (T): N 124.648 124.648 124.920 -0.272 RESID 51 (T): HA 5.782 5.782 5.376 0.406 RESID 51 (T): C 174.684 174.684 173.451 1.233 RESID 51 (T): CA 61.248 61.248 61.105 0.143 RESID 51 (T): CB 70.265 70.265 69.552 0.713 RESID 51 (T): H 8.930 8.930 8.988 -0.058 RESID 52 (Y): N 124.648 124.648 124.453 0.195 RESID 52 (Y): HA 5.291 5.291 5.265 0.026 RESID 52 (Y): C 171.408 171.408 172.870 -1.462 RESID 52 (Y): CA 55.245 55.245 55.413 -0.168 RESID 52 (Y): CB 41.754 41.754 41.382 0.372 RESID 52 (Y): H 9.603 9.603 9.018 0.585 RESID 53 (D): N 119.180 119.180 122.166 -2.986 RESID 53 (D): HA 4.965 4.965 5.088 -0.123 RESID 53 (D): CA 50.009 50.009 50.941 -0.932 RESID 53 (D): CB 41.558 41.558 43.323 -1.765 RESID 53 (D): H 8.481 8.481 8.797 -0.316 RESID 54 (P): HA 5.373 5.373 5.086 0.287 RESID 54 (P): C 178.311 178.311 176.704 1.607 RESID 54 (P): CA 63.263 63.263 63.798 -0.535 RESID 54 (P): CB 32.243 32.243 31.816 0.427 RESID 55 (K): N 116.992 116.992 118.025 -1.033 RESID 55 (K): HA 4.120 4.120 4.525 -0.405 RESID 55 (K): C 177.802 177.802 177.934 -0.132 RESID 55 (K): CA 57.726 57.726 56.351 1.375 RESID 55 (K): CB 31.865 31.865 33.618 -1.753 RESID 55 (K): H 8.284 8.284 7.992 0.292 RESID 56 (Q): N 115.352 115.352 118.647 -3.295 RESID 56 (Q): HA 4.311 4.311 4.255 0.056 RESID 56 (Q): C 175.031 175.031 176.627 -1.596 RESID 56 (Q): CA 56.756 56.756 58.141 -1.385 RESID 56 (Q): CB 33.752 33.752 30.211 3.541 RESID 56 (Q): H 7.864 7.864 8.112 -0.248 RESID 57 (V): N 120.273 120.273 110.180 10.093 RESID 57 (V): HA 4.393 4.393 4.589 -0.196 RESID 57 (V): C 170.718 170.718 173.612 -2.894 RESID 57 (V): CA 59.772 59.772 59.850 -0.078 RESID 57 (V): CB 34.228 34.228 34.845 -0.617 RESID 57 (V): H 8.172 8.172 8.153 0.019 RESID 58 (S): N 116.992 116.992 114.676 2.316 RESID 58 (S): C 175.377 175.377 175.015 0.362 RESID 58 (S): CA 55.251 55.251 56.208 -0.957 RESID 58 (S): CB 66.750 66.750 66.725 0.025 RESID 58 (S): H 7.611 7.611 8.443 -0.832 RESID 59 (E): N 120.820 120.820 122.227 -1.407 RESID 59 (E): HA 3.358 3.358 3.735 -0.377 RESID 59 (E): C 178.308 178.308 178.359 -0.051 RESID 59 (E): CA 59.743 59.743 58.796 0.947 RESID 59 (E): CB 29.240 29.240 28.378 0.862 RESID 59 (E): H 8.930 8.930 8.845 0.085 RESID 60 (I): N 118.086 118.086 119.785 -1.699 RESID 60 (I): HA 3.738 3.738 3.565 0.173 RESID 60 (I): C 177.448 177.448 178.278 -0.830 RESID 60 (I): CA 63.749 63.749 64.513 -0.764 RESID 60 (I): CB 37.515 37.515 37.374 0.141 RESID 60 (I): H 7.583 7.583 7.940 -0.357 RESID 61 (T): N 119.727 119.727 114.639 5.088 RESID 61 (T): HA 3.766 3.766 4.039 -0.273 RESID 61 (T): C 177.104 177.104 176.763 0.341 RESID 61 (T): CA 66.264 66.264 67.024 -0.760 RESID 61 (T): CB 68.245 68.245 68.654 -0.409 RESID 61 (T): H 7.471 7.471 7.984 -0.513 RESID 62 (I): N 121.367 121.367 121.894 -0.527 RESID 62 (I): HA 3.031 3.031 3.801 -0.770 RESID 62 (I): C 176.756 176.756 176.938 -0.182 RESID 62 (I): CA 65.760 65.760 63.282 2.478 RESID 62 (I): CB 38.251 38.251 37.693 0.558 RESID 62 (I): H 7.259 7.259 7.431 -0.172 RESID 63 (Q): N 117.539 117.539 120.290 -2.751 RESID 63 (Q): HA 3.602 3.602 3.891 -0.289 RESID 63 (Q): C 179.172 179.172 178.129 1.043 RESID 63 (Q): CA 59.755 59.755 59.564 0.191 RESID 63 (Q): CB 27.734 27.734 28.463 -0.729 RESID 63 (Q): H 7.976 7.976 8.429 -0.453 RESID 64 (E): N 119.180 119.180 117.667 1.513 RESID 64 (E): HA 3.874 3.874 4.026 -0.152 RESID 64 (E): C 179.866 179.866 178.722 1.144 RESID 64 (E): CA 59.259 59.259 59.285 -0.026 RESID 64 (E): CB 29.700 29.700 29.326 0.374 RESID 64 (E): H 8.622 8.622 8.046 0.576 RESID 65 (R): N 119.727 119.727 119.465 0.262 RESID 65 (R): HA 4.093 4.093 4.151 -0.058 RESID 65 (R): C 178.310 178.310 178.365 -0.055 RESID 65 (R): CA 57.256 57.256 58.707 -1.451 RESID 65 (R): CB 28.748 28.748 30.168 -1.420 RESID 65 (R): H 7.891 7.891 7.380 0.511 RESID 66 (I): N 118.086 118.086 119.511 -1.425 RESID 66 (I): HA 3.547 3.547 3.757 -0.210 RESID 66 (I): C 178.311 178.311 177.633 0.678 RESID 66 (I): CA 64.745 64.745 65.436 -0.691 RESID 66 (I): CB 37.681 37.681 38.078 -0.397 RESID 66 (I): H 7.443 7.443 7.843 -0.400 RESID 67 (A): N 121.914 121.914 121.419 0.495 RESID 67 (A): HA 4.529 4.529 4.464 0.065 RESID 67 (A): C 182.626 182.626 178.856 3.770 RESID 67 (A): CA 54.250 54.250 54.579 -0.329 RESID 67 (A): CB 17.735 17.735 18.574 -0.839 RESID 67 (A): H 8.116 8.116 8.489 -0.373 RESID 68 (A): N 121.367 121.367 120.570 0.797 RESID 68 (A): HA 4.012 4.012 4.275 -0.263 RESID 68 (A): C 179.690 179.690 179.040 0.650 RESID 68 (A): CA 54.259 54.259 53.702 0.557 RESID 68 (A): CB 18.221 18.221 18.491 -0.270 RESID 68 (A): H 7.948 7.948 7.197 0.751 RESID 69 (L): N 116.445 116.445 118.258 -1.813 RESID 69 (L): HA 4.147 4.147 4.116 0.031 RESID 69 (L): C 176.931 176.931 177.445 -0.514 RESID 69 (L): CA 55.245 55.245 55.655 -0.410 RESID 69 (L): CB 43.241 43.241 41.486 1.756 RESID 69 (L): H 7.247 7.247 7.983 -0.736 RESID 70 (G): N 103.867 103.867 105.513 -1.646 RESID 70 (G): C 173.651 173.651 174.016 -0.365 RESID 70 (G): CA 44.472 44.472 44.605 -0.133 RESID 70 (G): H 7.668 7.668 7.620 0.048 RESID 71 (Y): N 119.180 119.180 120.202 -1.022 RESID 71 (Y): C 174.513 174.513 174.877 -0.364 RESID 71 (Y): CA 57.020 57.020 56.799 0.221 RESID 71 (Y): CB 39.502 39.502 39.358 0.144 RESID 71 (Y): H 6.798 6.798 7.572 -0.774 RESID 72 (T): N 109.883 109.883 109.673 0.210 RESID 72 (T): C 173.998 173.998 173.001 0.997 RESID 72 (T): CA 60.249 60.249 60.194 0.056 RESID 72 (T): CB 71.254 71.254 71.038 0.216 RESID 72 (T): H 8.144 8.144 8.212 -0.068 RESID 73 (L): N 122.461 122.461 118.557 3.904 RESID 73 (L): HA 5.046 5.046 5.357 -0.311 RESID 73 (L): C 174.168 174.168 175.242 -1.074 RESID 73 (L): CA 53.252 53.252 53.308 -0.056 RESID 73 (L): CB 43.743 43.743 46.061 -2.318 RESID 73 (L): H 8.397 8.397 8.475 -0.078 RESID 74 (A): N 125.195 125.195 122.454 2.741 RESID 74 (A): HA 4.338 4.338 4.731 -0.393 RESID 74 (A): C 176.931 176.931 175.824 1.107 RESID 74 (A): CA 55.254 55.254 51.822 3.432 RESID 74 (A): CB 18.225 18.225 21.767 -3.542 RESID 74 (A): H 8.200 8.200 8.437 -0.237 RESID 75 (E): N 120.820 120.820 123.558 -2.738 RESID 75 (E): HA 4.474 4.474 4.792 -0.318 RESID 75 (E): CA 54.458 54.458 52.267 2.191 RESID 75 (E): CB 29.591 29.591 31.734 -2.143 RESID 75 (E): H 8.397 8.397 8.671 -0.274 N HA C CA CB H RESID 8 (K): 1.457 -0.293 -1.233 -0.176 1.013 0.128 RESID 9 (T): 0.810 0.392 -0.320 -0.329 1.071 0.125 RESID 10 (Q): 2.533 ----- -0.203 -0.740 1.870 0.368 RESID 11 (Q): -4.165 0.674 0.736 -1.986 0.900 -0.185 RESID 12 (M): -0.312 ----- -0.195 -0.099 0.904 0.530 RESID 13 (Q): 3.960 ----- 0.219 -0.218 -1.563 0.465 RESID 14 (V): 6.827 ----- 1.348 0.894 -1.343 0.383 RESID 15 (G): 2.027 ----- 0.368 -0.813 ----- 0.537 RESID 16 (G): 0.268 ----- 2.089 0.320 ----- 1.008 RESID 17 (M): 0.184 ----- -0.361 3.205 2.044 0.649 RESID 18 (R): 8.951 ----- -0.382 0.900 5.203 2.663 RESID 19 (C): -3.818 ----- ----- -1.044 0.062 0.639 RESID 20 (A): ----- ----- ----- -3.559 0.207 ----- RESID 21 (A): -0.748 0.014 2.371 0.653 0.244 ----- RESID 22 (C): 6.009 -0.668 0.948 4.591 0.031 0.068 RESID 23 (A): -5.535 -0.387 0.488 0.130 0.469 -1.815 RESID 24 (S): -1.308 0.044 -0.200 -0.506 -0.131 -0.168 RESID 25 (S): -0.960 -0.763 1.683 0.757 -0.401 0.240 RESID 26 (I): -1.060 -0.515 -0.250 2.366 0.103 0.154 RESID 27 (E): -3.083 -0.420 0.011 1.335 -0.028 -0.486 RESID 28 (R): -4.647 -0.104 2.364 -0.427 0.385 0.017 RESID 29 (A): -1.020 -0.319 0.851 0.713 0.189 -0.073 RESID 30 (L): -4.825 -0.070 -0.017 -0.477 -0.748 -0.419 RESID 31 (E): 0.062 -0.361 0.296 0.176 -0.119 0.285 RESID 32 (R): -3.137 -0.276 0.057 0.651 -0.626 -0.665 RESID 33 (L): 0.035 0.033 -0.151 -1.116 0.083 -0.085 RESID 34 (K): 1.170 -0.312 -1.175 0.815 -0.132 -0.333 RESID 35 (G): 0.865 ----- 2.334 0.530 ----- -0.107 RESID 36 (V): 1.859 -0.528 0.744 2.188 -1.724 -0.046 RESID 37 (A): 2.245 -0.301 0.813 1.116 -0.828 -0.048 RESID 38 (E): -3.231 -0.060 -0.193 -0.993 1.252 -0.172 RESID 39 (A): -0.457 0.023 -0.397 -0.039 0.822 0.619 RESID 40 (S): -1.315 -0.157 1.276 -1.966 0.242 -0.508 RESID 41 (V): 3.888 ----- -1.031 -0.715 1.362 0.693 RESID 42 (T): -2.208 -0.058 -0.071 -1.159 0.625 -0.362 RESID 43 (V): 0.395 -0.462 -1.654 -1.643 0.509 0.373 RESID 44 (A): 1.000 -0.141 1.462 1.253 0.395 0.038 RESID 45 (T): 29.141 -0.030 0.481 -1.455 -1.047 -0.644 RESID 46 (G): -1.992 ----- -1.193 0.495 ----- -0.247 RESID 47 (R): 0.280 ----- 0.483 1.649 -2.107 -0.533 RESID 48 (L): 9.310 -0.223 -0.598 -0.255 -1.643 0.119 RESID 49 (T): 5.869 -0.319 0.766 -0.225 -1.564 0.746 RESID 50 (V): -0.169 0.248 -0.828 -1.374 -0.102 -0.239 RESID 51 (T): -0.272 0.406 1.233 0.143 0.713 -0.058 RESID 52 (Y): 0.195 0.026 -1.462 -0.168 0.372 0.585 RESID 53 (D): -2.986 -0.123 ----- -0.932 -1.765 -0.316 RESID 54 (P): ----- 0.287 1.607 -0.535 0.427 ----- RESID 55 (K): -1.033 -0.405 -0.132 1.375 -1.753 0.292 RESID 56 (Q): -3.295 0.056 -1.596 -1.385 3.541 -0.248 RESID 57 (V): 10.093 -0.196 -2.894 -0.078 -0.617 0.019 RESID 58 (S): 2.316 ----- 0.362 -0.957 0.025 -0.832 RESID 59 (E): -1.407 -0.377 -0.051 0.947 0.862 0.085 RESID 60 (I): -1.699 0.173 -0.830 -0.764 0.141 -0.357 RESID 61 (T): 5.088 -0.273 0.341 -0.760 -0.409 -0.513 RESID 62 (I): -0.527 -0.770 -0.182 2.478 0.558 -0.172 RESID 63 (Q): -2.751 -0.289 1.043 0.191 -0.729 -0.453 RESID 64 (E): 1.513 -0.152 1.144 -0.026 0.374 0.576 RESID 65 (R): 0.262 -0.058 -0.055 -1.451 -1.420 0.511 RESID 66 (I): -1.425 -0.210 0.678 -0.691 -0.397 -0.400 RESID 67 (A): 0.495 0.065 3.770 -0.329 -0.839 -0.373 RESID 68 (A): 0.797 -0.263 0.650 0.557 -0.270 0.751 RESID 69 (L): -1.813 0.031 -0.514 -0.410 1.756 -0.736 RESID 70 (G): -1.646 ----- -0.365 -0.133 ----- 0.048 RESID 71 (Y): -1.022 ----- -0.364 0.221 0.144 -0.774 RESID 72 (T): 0.210 ----- 0.997 0.056 0.216 -0.068 RESID 73 (L): 3.904 -0.311 -1.074 -0.056 -2.318 -0.078 RESID 74 (A): 2.741 -0.393 1.107 3.432 -3.542 -0.237 RESID 75 (E): -2.738 -0.318 ----- 2.191 -2.143 -0.274 DATA CS_STAT_INFO N RMS: 4.814 ppm Count: 67 Average Difference: -0.762 +/- 4.789 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 51 Average Difference: 0.174 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 1.152 ppm Count: 65 Average Difference: -0.257 +/- 1.131 ppm DATA CS_STAT_INFO CA RMS: 1.334 ppm Count: 69 Average Difference: -0.083 +/- 1.341 ppm DATA CS_STAT_INFO CB RMS: 1.369 ppm Count: 64 Average Difference: 0.056 +/- 1.379 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 66 Average Difference: -0.008 +/- 0.583 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 7 (L): N 119.727 119.727 121.680 -1.953 RESID 7 (L): HA 4.338 4.338 4.645 -0.307 RESID 7 (L): C 176.410 176.410 177.313 -0.903 RESID 7 (L): CA 54.010 54.010 54.157 -0.147 RESID 7 (L): CB 43.226 43.226 43.189 0.037 RESID 7 (L): H 7.919 7.919 8.335 -0.416 RESID 8 (K): N 123.008 123.008 122.390 0.618 RESID 8 (K): HA 4.365 4.365 4.661 -0.296 RESID 8 (K): C 174.512 174.512 175.261 -0.749 RESID 8 (K): CA 54.741 54.741 54.835 -0.094 RESID 8 (K): CB 35.723 35.723 34.997 0.726 RESID 8 (K): H 8.650 8.650 8.333 0.317 RESID 9 (T): N 120.273 120.273 118.681 1.592 RESID 9 (T): HA 5.372 5.372 4.811 0.561 RESID 9 (T): C 174.170 174.170 173.892 0.278 RESID 9 (T): CA 61.756 61.756 61.092 0.664 RESID 9 (T): CB 70.757 70.757 70.127 0.630 RESID 9 (T): H 8.481 8.481 8.387 0.094 RESID 10 (Q): N 126.836 126.836 123.873 2.963 RESID 10 (Q): C 173.651 173.651 173.527 0.124 RESID 10 (Q): CA 54.236 54.236 55.145 -0.909 RESID 10 (Q): CB 34.484 34.484 31.496 2.988 RESID 10 (Q): H 9.295 9.295 8.487 0.808 RESID 11 (Q): N 121.367 121.367 120.830 0.537 RESID 11 (Q): HA 5.646 5.646 5.287 0.359 RESID 11 (Q): C 176.069 176.069 176.060 0.009 RESID 11 (Q): CA 53.760 53.760 55.291 -1.531 RESID 11 (Q): CB 31.237 31.237 30.897 0.340 RESID 11 (Q): H 8.425 8.425 8.547 -0.122 RESID 12 (M): N 120.273 120.273 117.744 2.529 RESID 12 (M): C 173.824 173.824 174.380 -0.556 RESID 12 (M): CA 54.598 54.598 54.233 0.364 RESID 12 (M): CB 37.258 37.258 36.644 0.614 RESID 12 (M): H 9.294 9.294 8.646 0.648 RESID 13 (Q): N 122.461 122.461 121.162 1.299 RESID 13 (Q): C 174.863 174.863 173.762 1.101 RESID 13 (Q): CA 54.753 54.753 55.520 -0.767 RESID 13 (Q): CB 30.243 30.243 30.688 -0.445 RESID 13 (Q): H 8.790 8.790 8.476 0.314 RESID 14 (V): N 126.289 126.289 126.219 0.070 RESID 14 (V): C 176.586 176.586 175.564 1.022 RESID 14 (V): CA 61.255 61.255 60.224 1.031 RESID 14 (V): CB 33.467 33.467 35.645 -2.178 RESID 14 (V): H 8.930 8.930 8.075 0.855 RESID 15 (G): N 117.539 117.539 109.971 7.568 RESID 15 (G): C 173.997 173.997 175.050 -1.053 RESID 15 (G): CA 44.245 44.245 44.632 -0.387 RESID 15 (G): H 9.351 9.351 8.404 0.947 RESID 16 (G): N 107.149 107.149 107.071 0.078 RESID 16 (G): C 176.067 176.067 174.679 1.388 RESID 16 (G): CA 45.256 45.256 45.432 -0.176 RESID 16 (G): H 8.284 8.284 8.566 -0.281 RESID 17 (M): N 118.633 118.633 119.873 -1.240 RESID 17 (M): C 177.102 177.102 176.334 0.768 RESID 17 (M): CA 57.740 57.740 56.160 1.580 RESID 17 (M): CB 34.243 34.243 32.500 1.743 RESID 17 (M): H 8.509 8.509 7.005 1.504 RESID 18 (R): N 126.836 126.836 118.528 8.308 RESID 18 (R): C 175.032 175.032 175.701 -0.669 RESID 18 (R): CA 57.239 57.239 56.507 0.732 RESID 18 (R): CB 32.744 32.744 27.313 5.431 RESID 18 (R): H 10.782 10.782 7.646 3.136 RESID 19 (C): N 114.805 114.805 119.601 -4.796 RESID 19 (C): CA 56.217 56.217 57.671 -1.454 RESID 19 (C): CB 30.413 30.413 30.230 0.183 RESID 19 (C): H 8.425 8.425 8.270 0.155 RESID 20 (A): CA 51.257 51.257 55.574 -4.317 RESID 20 (A): CB 19.247 19.247 18.952 0.295 RESID 21 (A): N 118.906 118.906 120.898 -1.992 RESID 21 (A): HA 4.147 4.147 4.046 0.101 RESID 21 (A): C 180.553 180.553 179.394 1.159 RESID 21 (A): CA 54.756 54.756 55.006 -0.250 RESID 21 (A): CB 18.233 18.233 17.861 0.372 RESID 22 (C): N 121.914 121.914 118.346 3.568 RESID 22 (C): HA 3.821 3.821 4.197 -0.376 RESID 22 (C): C 177.966 177.966 177.164 0.802 RESID 22 (C): CA 64.748 64.748 62.196 2.552 RESID 22 (C): CB 29.245 29.245 26.576 2.669 RESID 22 (C): H 7.640 7.640 7.609 0.031 RESID 23 (A): N 119.180 119.180 122.137 -2.957 RESID 23 (A): HA 3.603 3.603 3.974 -0.371 RESID 23 (A): C 179.173 179.173 178.925 0.248 RESID 23 (A): CA 55.258 55.258 55.522 -0.264 RESID 23 (A): CB 18.741 18.741 18.145 0.596 RESID 23 (A): H 6.629 6.629 8.277 -1.647 RESID 24 (S): N 112.618 112.618 114.760 -2.142 RESID 24 (S): HA 4.147 4.147 4.211 -0.064 RESID 24 (S): C 176.764 176.764 176.772 -0.008 RESID 24 (S): CA 61.259 61.259 62.388 -1.129 RESID 24 (S): CB 62.754 62.754 62.919 -0.165 RESID 24 (S): H 7.752 7.752 7.430 0.322 RESID 25 (S): N 116.992 116.992 119.340 -2.348 RESID 25 (S): HA 3.521 3.521 4.161 -0.640 RESID 25 (S): C 177.448 177.448 176.268 1.180 RESID 25 (S): CA 61.870 61.870 61.738 0.132 RESID 25 (S): CB 62.751 62.751 62.992 -0.242 RESID 25 (S): H 7.989 7.989 8.478 -0.489 RESID 26 (I): N 122.461 122.461 122.558 -0.097 RESID 26 (I): HA 3.330 3.330 3.830 -0.500 RESID 26 (I): C 176.930 176.930 177.408 -0.478 RESID 26 (I): CA 66.255 66.255 65.034 1.221 RESID 26 (I): CB 38.237 38.237 38.042 0.195 RESID 26 (I): H 7.583 7.583 7.543 0.040 RESID 27 (E): N 116.992 116.992 120.030 -3.038 RESID 27 (E): HA 3.466 3.466 3.870 -0.404 RESID 27 (E): C 178.916 178.916 178.545 0.371 RESID 27 (E): CA 60.753 60.753 59.412 1.341 RESID 27 (E): CB 29.707 29.707 29.839 -0.132 RESID 27 (E): H 8.004 8.004 8.386 -0.382 RESID 28 (R): N 114.805 114.805 119.532 -4.727 RESID 28 (R): HA 3.956 3.956 4.062 -0.106 RESID 28 (R): C 179.517 179.517 177.767 1.750 RESID 28 (R): CA 58.752 58.752 59.089 -0.337 RESID 28 (R): CB 30.746 30.746 30.227 0.519 RESID 28 (R): H 8.256 8.256 8.442 -0.186 RESID 29 (A): N 118.633 118.633 120.780 -2.147 RESID 29 (A): HA 3.957 3.957 4.255 -0.298 RESID 29 (A): C 181.073 181.073 179.535 1.538 RESID 29 (A): CA 54.749 54.749 53.774 0.975 RESID 29 (A): CB 18.729 18.729 19.085 -0.356 RESID 29 (A): H 7.555 7.555 7.685 -0.130 RESID 30 (L): N 115.899 115.899 120.072 -4.173 RESID 30 (L): HA 3.984 3.984 4.058 -0.074 RESID 30 (L): C 178.658 178.658 178.109 0.549 RESID 30 (L): CA 57.221 57.221 57.249 -0.028 RESID 30 (L): CB 41.248 41.248 41.900 -0.652 RESID 30 (L): H 7.976 7.976 7.942 0.034 RESID 31 (E): N 115.899 115.899 115.419 0.480 RESID 31 (E): HA 3.738 3.738 4.176 -0.438 RESID 31 (E): C 177.793 177.793 177.928 -0.135 RESID 31 (E): CA 58.727 58.727 58.145 0.582 RESID 31 (E): CB 29.241 29.241 29.496 -0.255 RESID 31 (E): H 8.116 8.116 8.050 0.066 RESID 32 (R): N 114.258 114.258 118.171 -3.913 RESID 32 (R): HA 4.147 4.147 4.470 -0.323 RESID 32 (R): C 176.757 176.757 177.655 -0.898 RESID 32 (R): CA 56.250 56.250 56.216 0.034 RESID 32 (R): CB 30.744 30.744 31.289 -0.545 RESID 32 (R): H 6.854 6.854 7.856 -1.002 RESID 33 (L): N 123.008 123.008 119.598 3.410 RESID 33 (L): HA 4.202 4.202 4.039 0.163 RESID 33 (L): C 176.412 176.412 176.829 -0.417 RESID 33 (L): CA 54.249 54.249 56.448 -2.199 RESID 33 (L): CB 41.739 41.739 41.878 -0.139 RESID 33 (L): H 7.501 7.501 7.579 -0.078 RESID 34 (K): N 127.383 127.383 114.908 12.475 RESID 34 (K): HA 3.874 3.874 4.038 -0.164 RESID 34 (K): C 176.412 176.412 177.902 -1.490 RESID 34 (K): CA 58.242 58.242 56.550 1.692 RESID 34 (K): CB 31.746 31.746 32.145 -0.400 RESID 34 (K): H 8.341 8.341 7.674 0.667 RESID 35 (G): N 111.524 111.524 107.571 3.953 RESID 35 (G): C 175.715 175.715 174.592 1.123 RESID 35 (G): CA 45.488 45.488 45.810 -0.322 RESID 35 (G): H 8.509 8.509 8.776 -0.267 RESID 36 (V): N 122.461 122.461 122.701 -0.240 RESID 36 (V): HA 3.874 3.874 3.967 -0.093 RESID 36 (V): C 175.032 175.032 174.872 0.160 RESID 36 (V): CA 63.757 63.757 63.441 0.316 RESID 36 (V): CB 31.250 31.250 32.078 -0.828 RESID 36 (V): H 7.892 7.892 7.744 0.148 RESID 37 (A): N 131.758 131.758 130.561 1.197 RESID 37 (A): HA 4.365 4.365 4.677 -0.312 RESID 37 (A): C 177.619 177.619 177.094 0.525 RESID 37 (A): CA 53.246 53.246 52.399 0.847 RESID 37 (A): CB 20.722 20.722 21.097 -0.375 RESID 37 (A): H 9.042 9.042 9.017 0.025 RESID 38 (E): N 114.258 114.258 117.607 -3.349 RESID 38 (E): HA 4.501 4.501 4.636 -0.135 RESID 38 (E): C 173.651 173.651 174.113 -0.462 RESID 38 (E): CA 55.577 55.577 55.971 -0.395 RESID 38 (E): CB 33.666 33.666 33.843 -0.176 RESID 38 (E): H 7.555 7.555 7.847 -0.292 RESID 39 (A): N 125.742 125.742 125.612 0.130 RESID 39 (A): HA 5.101 5.101 5.201 -0.100 RESID 39 (A): C 175.033 175.033 176.197 -1.164 RESID 39 (A): CA 51.280 51.280 51.546 -0.266 RESID 39 (A): CB 23.237 23.237 22.089 1.148 RESID 39 (A): H 9.014 9.014 8.353 0.661 RESID 40 (S): N 113.711 113.711 117.439 -3.728 RESID 40 (S): HA 4.855 4.855 5.111 -0.256 RESID 40 (S): C 173.824 173.824 174.309 -0.485 RESID 40 (S): CA 56.254 56.254 57.934 -1.681 RESID 40 (S): CB 65.255 65.255 65.720 -0.465 RESID 40 (S): H 8.481 8.481 8.958 -0.477 RESID 41 (V): N 129.570 129.570 122.809 6.761 RESID 41 (V): C 175.204 175.204 175.811 -0.607 RESID 41 (V): CA 60.265 60.265 61.682 -1.417 RESID 41 (V): CB 33.743 33.743 31.905 1.838 RESID 41 (V): H 10.164 10.164 9.464 0.700 RESID 42 (T): N 123.008 123.008 121.219 1.789 RESID 42 (T): HA 4.392 4.392 4.689 -0.297 RESID 42 (T): C 175.030 175.030 174.844 0.186 RESID 42 (T): CA 60.760 60.760 61.376 -0.616 RESID 42 (T): CB 69.255 69.255 70.181 -0.927 RESID 42 (T): H 8.453 8.453 8.362 0.091 RESID 43 (V): N 128.476 128.476 128.390 0.086 RESID 43 (V): HA 3.302 3.302 3.696 -0.394 RESID 43 (V): C 176.067 176.067 177.466 -1.399 RESID 43 (V): CA 63.268 63.268 65.751 -2.483 RESID 43 (V): CB 32.227 32.227 31.785 0.443 RESID 43 (V): H 8.789 8.789 8.769 0.020 RESID 44 (A): N 119.180 119.180 121.265 -2.085 RESID 44 (A): HA 3.984 3.984 4.086 -0.102 RESID 44 (A): C 179.167 179.167 178.225 0.942 RESID 44 (A): CA 55.225 55.225 54.718 0.507 RESID 44 (A): CB 18.995 18.995 18.654 0.341 RESID 44 (A): H 8.509 8.509 8.037 0.472 RESID 45 (T): N 135.586 135.586 104.066 31.520 RESID 45 (T): HA 4.338 4.338 4.324 0.014 RESID 45 (T): C 176.237 176.237 175.478 0.759 RESID 45 (T): CA 60.254 60.254 61.194 -0.940 RESID 45 (T): CB 70.261 70.261 70.388 -0.127 RESID 45 (T): H 6.713 6.713 7.486 -0.773 RESID 46 (G): N 110.977 110.977 112.144 -1.167 RESID 46 (G): C 172.096 172.096 172.791 -0.695 RESID 46 (G): CA 46.225 46.225 45.421 0.804 RESID 46 (G): H 7.835 7.835 7.957 -0.122 RESID 47 (R): N 118.086 118.086 117.171 0.915 RESID 47 (R): C 175.032 175.032 173.313 1.719 RESID 47 (R): CA 56.250 56.250 54.075 2.175 RESID 47 (R): CB 31.739 31.739 33.837 -2.098 RESID 47 (R): H 7.303 7.303 8.076 -0.773 RESID 48 (L): N 129.023 129.023 120.010 9.013 RESID 48 (L): HA 5.019 5.019 5.044 -0.025 RESID 48 (L): C 175.033 175.033 175.062 -0.029 RESID 48 (L): CA 53.250 53.250 53.792 -0.542 RESID 48 (L): CB 45.081 45.081 46.931 -1.850 RESID 48 (L): H 8.986 8.986 7.988 0.998 RESID 49 (T): N 123.008 123.008 119.416 3.592 RESID 49 (T): HA 4.964 4.964 5.244 -0.280 RESID 49 (T): C 173.475 173.475 172.761 0.714 RESID 49 (T): CA 61.752 61.752 61.778 -0.026 RESID 49 (T): CB 69.756 69.756 70.407 -0.651 RESID 49 (T): H 9.154 9.154 8.345 0.809 RESID 50 (V): N 125.195 125.195 126.413 -1.218 RESID 50 (V): HA 5.182 5.182 4.947 0.235 RESID 50 (V): C 172.614 172.614 173.513 -0.899 RESID 50 (V): CA 58.762 58.762 59.856 -1.094 RESID 50 (V): CB 35.452 35.452 35.689 -0.237 RESID 50 (V): H 9.071 9.071 9.283 -0.211 RESID 51 (T): N 124.648 124.648 124.285 0.363 RESID 51 (T): HA 5.782 5.782 5.470 0.312 RESID 51 (T): C 174.684 174.684 173.935 0.749 RESID 51 (T): CA 61.248 61.248 60.893 0.355 RESID 51 (T): CB 70.265 70.265 69.874 0.391 RESID 51 (T): H 8.930 8.930 9.078 -0.148 RESID 52 (Y): N 124.648 124.648 122.768 1.880 RESID 52 (Y): HA 5.291 5.291 5.195 0.096 RESID 52 (Y): C 171.408 171.408 172.704 -1.296 RESID 52 (Y): CA 55.245 55.245 55.887 -0.642 RESID 52 (Y): CB 41.754 41.754 41.251 0.503 RESID 52 (Y): H 9.603 9.603 8.875 0.728 RESID 53 (D): N 119.180 119.180 121.275 -2.095 RESID 53 (D): HA 4.965 4.965 5.151 -0.186 RESID 53 (D): CA 50.009 50.009 50.375 -0.366 RESID 53 (D): CB 41.558 41.558 43.631 -2.073 RESID 53 (D): H 8.481 8.481 8.575 -0.094 RESID 54 (P): HA 5.373 5.373 4.998 0.375 RESID 54 (P): C 178.311 178.311 176.650 1.661 RESID 54 (P): CA 63.263 63.263 63.659 -0.396 RESID 54 (P): CB 32.243 32.243 31.623 0.620 RESID 55 (K): N 116.992 116.992 117.763 -0.771 RESID 55 (K): HA 4.120 4.120 4.492 -0.372 RESID 55 (K): C 177.802 177.802 177.531 0.271 RESID 55 (K): CA 57.726 57.726 56.720 1.006 RESID 55 (K): CB 31.865 31.865 34.238 -2.373 RESID 55 (K): H 8.284 8.284 8.488 -0.204 RESID 56 (Q): N 115.352 115.352 118.896 -3.544 RESID 56 (Q): HA 4.311 4.311 4.203 0.108 RESID 56 (Q): C 175.031 175.031 176.877 -1.846 RESID 56 (Q): CA 56.756 56.756 58.528 -1.772 RESID 56 (Q): CB 33.752 33.752 29.984 3.768 RESID 56 (Q): H 7.864 7.864 8.529 -0.665 RESID 57 (V): N 120.273 120.273 111.208 9.065 RESID 57 (V): HA 4.393 4.393 4.480 -0.087 RESID 57 (V): C 170.718 170.718 174.111 -3.393 RESID 57 (V): CA 59.772 59.772 59.605 0.167 RESID 57 (V): CB 34.228 34.228 34.881 -0.653 RESID 57 (V): H 8.172 8.172 8.184 -0.012 RESID 58 (S): N 116.992 116.992 113.256 3.736 RESID 58 (S): C 175.377 175.377 175.525 -0.148 RESID 58 (S): CA 55.251 55.251 57.920 -2.669 RESID 58 (S): CB 66.750 66.750 66.153 0.597 RESID 58 (S): H 7.611 7.611 8.042 -0.431 RESID 59 (E): N 120.820 120.820 121.877 -1.057 RESID 59 (E): HA 3.358 3.358 3.844 -0.486 RESID 59 (E): C 178.308 178.308 178.498 -0.190 RESID 59 (E): CA 59.743 59.743 59.434 0.310 RESID 59 (E): CB 29.240 29.240 29.145 0.095 RESID 59 (E): H 8.930 8.930 8.892 0.038 RESID 60 (I): N 118.086 118.086 119.626 -1.540 RESID 60 (I): HA 3.738 3.738 3.688 0.050 RESID 60 (I): C 177.448 177.448 177.879 -0.431 RESID 60 (I): CA 63.749 63.749 63.980 -0.231 RESID 60 (I): CB 37.515 37.515 36.896 0.619 RESID 60 (I): H 7.583 7.583 7.465 0.118 RESID 61 (T): N 119.727 119.727 114.981 4.746 RESID 61 (T): HA 3.766 3.766 3.975 -0.209 RESID 61 (T): C 177.104 177.104 176.706 0.398 RESID 61 (T): CA 66.264 66.264 66.769 -0.506 RESID 61 (T): CB 68.245 68.245 68.650 -0.405 RESID 61 (T): H 7.471 7.471 7.618 -0.147 RESID 62 (I): N 121.367 121.367 121.011 0.356 RESID 62 (I): HA 3.031 3.031 3.906 -0.875 RESID 62 (I): C 176.756 176.756 176.484 0.272 RESID 62 (I): CA 65.760 65.760 62.423 3.337 RESID 62 (I): CB 38.251 38.251 37.812 0.439 RESID 62 (I): H 7.259 7.259 7.292 -0.033 RESID 63 (Q): N 117.539 117.539 121.431 -3.892 RESID 63 (Q): HA 3.602 3.602 3.777 -0.175 RESID 63 (Q): C 179.172 179.172 178.129 1.043 RESID 63 (Q): CA 59.755 59.755 59.766 -0.011 RESID 63 (Q): CB 27.734 27.734 28.705 -0.971 RESID 63 (Q): H 7.976 7.976 8.498 -0.522 RESID 64 (E): N 119.180 119.180 118.628 0.552 RESID 64 (E): HA 3.874 3.874 3.900 -0.026 RESID 64 (E): C 179.866 179.866 179.067 0.799 RESID 64 (E): CA 59.259 59.259 59.445 -0.186 RESID 64 (E): CB 29.700 29.700 29.347 0.353 RESID 64 (E): H 8.622 8.622 8.136 0.486 RESID 65 (R): N 119.727 119.727 119.342 0.385 RESID 65 (R): HA 4.093 4.093 4.171 -0.078 RESID 65 (R): C 178.310 178.310 178.733 -0.423 RESID 65 (R): CA 57.256 57.256 58.107 -0.851 RESID 65 (R): CB 28.748 28.748 29.592 -0.844 RESID 65 (R): H 7.891 7.891 7.711 0.180 RESID 66 (I): N 118.086 118.086 119.339 -1.253 RESID 66 (I): HA 3.547 3.547 3.750 -0.203 RESID 66 (I): C 178.311 178.311 177.541 0.770 RESID 66 (I): CA 64.745 64.745 65.282 -0.537 RESID 66 (I): CB 37.681 37.681 37.917 -0.236 RESID 66 (I): H 7.443 7.443 7.699 -0.256 RESID 67 (A): N 121.914 121.914 122.136 -0.222 RESID 67 (A): HA 4.529 4.529 4.377 0.152 RESID 67 (A): C 182.626 182.626 180.167 2.459 RESID 67 (A): CA 54.250 54.250 54.523 -0.273 RESID 67 (A): CB 17.735 17.735 18.410 -0.675 RESID 67 (A): H 8.116 8.116 8.232 -0.116 RESID 68 (A): N 121.367 121.367 122.313 -0.946 RESID 68 (A): HA 4.012 4.012 4.108 -0.096 RESID 68 (A): C 179.690 179.690 179.153 0.537 RESID 68 (A): CA 54.259 54.259 54.517 -0.258 RESID 68 (A): CB 18.221 18.221 18.551 -0.330 RESID 68 (A): H 7.948 7.948 7.941 0.007 RESID 69 (L): N 116.445 116.445 116.099 0.346 RESID 69 (L): HA 4.147 4.147 4.117 0.030 RESID 69 (L): C 176.931 176.931 177.204 -0.273 RESID 69 (L): CA 55.245 55.245 54.742 0.503 RESID 69 (L): CB 43.241 43.241 40.724 2.517 RESID 69 (L): H 7.247 7.247 7.459 -0.212 RESID 70 (G): N 103.867 103.867 105.252 -1.385 RESID 70 (G): C 173.651 173.651 174.146 -0.495 RESID 70 (G): CA 44.472 44.472 44.587 -0.115 RESID 70 (G): H 7.668 7.668 7.710 -0.042 RESID 71 (Y): N 119.180 119.180 120.325 -1.145 RESID 71 (Y): C 174.513 174.513 175.217 -0.704 RESID 71 (Y): CA 57.020 57.020 56.539 0.481 RESID 71 (Y): CB 39.502 39.502 38.888 0.614 RESID 71 (Y): H 6.798 6.798 7.366 -0.568 RESID 72 (T): N 109.883 109.883 111.380 -1.497 RESID 72 (T): C 173.998 173.998 173.261 0.737 RESID 72 (T): CA 60.249 60.249 61.178 -0.930 RESID 72 (T): CB 71.254 71.254 71.286 -0.032 RESID 72 (T): H 8.144 8.144 8.357 -0.213 RESID 73 (L): N 122.461 122.461 115.526 6.935 RESID 73 (L): HA 5.046 5.046 5.581 -0.535 RESID 73 (L): C 174.168 174.168 174.864 -0.696 RESID 73 (L): CA 53.252 53.252 53.477 -0.225 RESID 73 (L): CB 43.743 43.743 46.366 -2.623 RESID 73 (L): H 8.397 8.397 8.439 -0.042 RESID 74 (A): N 125.195 125.195 121.092 4.103 RESID 74 (A): HA 4.338 4.338 4.495 -0.157 RESID 74 (A): C 176.931 176.931 174.898 2.033 RESID 74 (A): CA 55.254 55.254 52.546 2.708 RESID 74 (A): CB 18.225 18.225 22.047 -3.822 RESID 74 (A): H 8.200 8.200 8.907 -0.707 RESID 75 (E): N 120.820 120.820 121.506 -0.686 RESID 75 (E): HA 4.474 4.474 4.708 -0.234 RESID 75 (E): CA 54.458 54.458 53.100 1.358 RESID 75 (E): CB 29.591 29.591 30.693 -1.102 RESID 75 (E): H 8.397 8.397 8.651 -0.254 N HA C CA CB H RESID 8 (K): 0.618 -0.296 -0.749 -0.094 0.726 0.317 RESID 9 (T): 1.592 0.561 0.278 0.664 0.630 0.094 RESID 10 (Q): 2.963 ----- 0.124 -0.909 2.988 0.808 RESID 11 (Q): 0.537 0.359 0.009 -1.531 0.340 -0.122 RESID 12 (M): 2.529 ----- -0.556 0.364 0.614 0.648 RESID 13 (Q): 1.299 ----- 1.101 -0.767 -0.445 0.314 RESID 14 (V): 0.070 ----- 1.022 1.031 -2.178 0.855 RESID 15 (G): 7.568 ----- -1.053 -0.387 ----- 0.947 RESID 16 (G): 0.078 ----- 1.388 -0.176 ----- -0.281 RESID 17 (M): -1.240 ----- 0.768 1.580 1.743 1.504 RESID 18 (R): 8.308 ----- -0.669 0.732 5.431 3.136 RESID 19 (C): -4.796 ----- ----- -1.454 0.183 0.155 RESID 20 (A): ----- ----- ----- -4.317 0.295 ----- RESID 21 (A): -1.992 0.101 1.159 -0.250 0.372 ----- RESID 22 (C): 3.568 -0.376 0.802 2.552 2.669 0.031 RESID 23 (A): -2.957 -0.371 0.248 -0.264 0.596 -1.647 RESID 24 (S): -2.142 -0.064 -0.008 -1.129 -0.165 0.322 RESID 25 (S): -2.348 -0.640 1.180 0.132 -0.242 -0.489 RESID 26 (I): -0.097 -0.500 -0.478 1.221 0.195 0.040 RESID 27 (E): -3.038 -0.404 0.371 1.341 -0.132 -0.382 RESID 28 (R): -4.727 -0.106 1.750 -0.337 0.519 -0.186 RESID 29 (A): -2.147 -0.298 1.538 0.975 -0.356 -0.130 RESID 30 (L): -4.173 -0.074 0.549 -0.028 -0.652 0.034 RESID 31 (E): 0.480 -0.438 -0.135 0.582 -0.255 0.066 RESID 32 (R): -3.913 -0.323 -0.898 0.034 -0.545 -1.002 RESID 33 (L): 3.410 0.163 -0.417 -2.199 -0.139 -0.078 RESID 34 (K): 12.475 -0.164 -1.490 1.692 -0.400 0.667 RESID 35 (G): 3.953 ----- 1.123 -0.322 ----- -0.267 RESID 36 (V): -0.240 -0.093 0.160 0.316 -0.828 0.148 RESID 37 (A): 1.197 -0.312 0.525 0.847 -0.375 0.025 RESID 38 (E): -3.349 -0.135 -0.462 -0.395 -0.176 -0.292 RESID 39 (A): 0.130 -0.100 -1.164 -0.266 1.148 0.661 RESID 40 (S): -3.728 -0.256 -0.485 -1.681 -0.465 -0.477 RESID 41 (V): 6.761 ----- -0.607 -1.417 1.838 0.700 RESID 42 (T): 1.789 -0.297 0.186 -0.616 -0.927 0.091 RESID 43 (V): 0.086 -0.394 -1.399 -2.483 0.443 0.020 RESID 44 (A): -2.085 -0.102 0.942 0.507 0.341 0.472 RESID 45 (T): 31.520 0.014 0.759 -0.940 -0.127 -0.773 RESID 46 (G): -1.167 ----- -0.695 0.804 ----- -0.122 RESID 47 (R): 0.915 ----- 1.719 2.175 -2.098 -0.773 RESID 48 (L): 9.013 -0.025 -0.029 -0.542 -1.850 0.998 RESID 49 (T): 3.592 -0.280 0.714 -0.026 -0.651 0.809 RESID 50 (V): -1.218 0.235 -0.899 -1.094 -0.237 -0.211 RESID 51 (T): 0.363 0.312 0.749 0.355 0.391 -0.148 RESID 52 (Y): 1.880 0.096 -1.296 -0.642 0.503 0.728 RESID 53 (D): -2.095 -0.186 ----- -0.366 -2.073 -0.094 RESID 54 (P): ----- 0.375 1.661 -0.396 0.620 ----- RESID 55 (K): -0.771 -0.372 0.271 1.006 -2.373 -0.204 RESID 56 (Q): -3.544 0.108 -1.846 -1.772 3.768 -0.665 RESID 57 (V): 9.065 -0.087 -3.393 0.167 -0.653 -0.012 RESID 58 (S): 3.736 ----- -0.148 -2.669 0.597 -0.431 RESID 59 (E): -1.057 -0.486 -0.190 0.310 0.095 0.038 RESID 60 (I): -1.540 0.050 -0.431 -0.231 0.619 0.118 RESID 61 (T): 4.746 -0.209 0.398 -0.506 -0.405 -0.147 RESID 62 (I): 0.356 -0.875 0.272 3.337 0.439 -0.033 RESID 63 (Q): -3.892 -0.175 1.043 -0.011 -0.971 -0.522 RESID 64 (E): 0.552 -0.026 0.799 -0.186 0.353 0.486 RESID 65 (R): 0.385 -0.078 -0.423 -0.851 -0.844 0.180 RESID 66 (I): -1.253 -0.203 0.770 -0.537 -0.236 -0.256 RESID 67 (A): -0.222 0.152 2.459 -0.273 -0.675 -0.116 RESID 68 (A): -0.946 -0.096 0.537 -0.258 -0.330 0.007 RESID 69 (L): 0.346 0.030 -0.273 0.503 2.517 -0.212 RESID 70 (G): -1.385 ----- -0.495 -0.115 ----- -0.042 RESID 71 (Y): -1.145 ----- -0.704 0.481 0.614 -0.568 RESID 72 (T): -1.497 ----- 0.737 -0.930 -0.032 -0.213 RESID 73 (L): 6.935 -0.535 -0.696 -0.225 -2.623 -0.042 RESID 74 (A): 4.103 -0.157 2.033 2.708 -3.822 -0.707 RESID 75 (E): -0.686 -0.234 ----- 1.358 -1.102 -0.254 DATA CS_STAT_INFO N RMS: 5.278 ppm Count: 67 Average Difference: -1.038 +/- 5.213 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 51 Average Difference: 0.147 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.023 ppm Count: 65 Average Difference: -0.110 +/- 1.025 ppm DATA CS_STAT_INFO CA RMS: 1.238 ppm Count: 69 Average Difference: 0.086 +/- 1.244 ppm DATA CS_STAT_INFO CB RMS: 1.428 ppm Count: 64 Average Difference: -0.035 +/- 1.439 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 66 Average Difference: -0.047 +/- 0.647 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 7 (L): N 119.727 119.727 118.665 1.062 RESID 7 (L): HA 4.338 4.338 4.783 -0.445 RESID 7 (L): C 176.410 176.410 176.160 0.250 RESID 7 (L): CA 54.010 54.010 53.859 0.151 RESID 7 (L): CB 43.226 43.226 43.406 -0.180 RESID 7 (L): H 7.919 7.919 8.196 -0.277 RESID 8 (K): N 123.008 123.008 118.478 4.530 RESID 8 (K): HA 4.365 4.365 4.551 -0.186 RESID 8 (K): C 174.512 174.512 175.169 -0.657 RESID 8 (K): CA 54.741 54.741 55.398 -0.657 RESID 8 (K): CB 35.723 35.723 35.584 0.139 RESID 8 (K): H 8.650 8.650 8.131 0.519 RESID 9 (T): N 120.273 120.273 116.181 4.092 RESID 9 (T): HA 5.372 5.372 4.922 0.450 RESID 9 (T): C 174.170 174.170 173.726 0.444 RESID 9 (T): CA 61.756 61.756 60.481 1.275 RESID 9 (T): CB 70.757 70.757 70.383 0.374 RESID 9 (T): H 8.481 8.481 8.272 0.209 RESID 10 (Q): N 126.836 126.836 122.206 4.630 RESID 10 (Q): C 173.651 173.651 173.102 0.549 RESID 10 (Q): CA 54.236 54.236 55.575 -1.339 RESID 10 (Q): CB 34.484 34.484 32.173 2.311 RESID 10 (Q): H 9.295 9.295 8.293 1.002 RESID 11 (Q): N 121.367 121.367 124.345 -2.978 RESID 11 (Q): HA 5.646 5.646 5.418 0.228 RESID 11 (Q): C 176.069 176.069 174.691 1.378 RESID 11 (Q): CA 53.760 53.760 54.724 -0.964 RESID 11 (Q): CB 31.237 31.237 31.675 -0.438 RESID 11 (Q): H 8.425 8.425 8.550 -0.125 RESID 12 (M): N 120.273 120.273 121.018 -0.745 RESID 12 (M): C 173.824 173.824 173.774 0.050 RESID 12 (M): CA 54.598 54.598 55.074 -0.476 RESID 12 (M): CB 37.258 37.258 35.999 1.259 RESID 12 (M): H 9.294 9.294 9.143 0.151 RESID 13 (Q): N 122.461 122.461 119.597 2.864 RESID 13 (Q): C 174.863 174.863 174.763 0.100 RESID 13 (Q): CA 54.753 54.753 55.688 -0.936 RESID 13 (Q): CB 30.243 30.243 30.048 0.195 RESID 13 (Q): H 8.790 8.790 8.844 -0.054 RESID 14 (V): N 126.289 126.289 121.838 4.451 RESID 14 (V): C 176.586 176.586 174.983 1.603 RESID 14 (V): CA 61.255 61.255 59.340 1.915 RESID 14 (V): CB 33.467 33.467 35.523 -2.055 RESID 14 (V): H 8.930 8.930 8.574 0.356 RESID 15 (G): N 117.539 117.539 112.305 5.234 RESID 15 (G): C 173.997 173.997 173.942 0.055 RESID 15 (G): CA 44.245 44.245 44.689 -0.444 RESID 15 (G): H 9.351 9.351 8.875 0.476 RESID 16 (G): N 107.149 107.149 112.811 -5.662 RESID 16 (G): C 176.067 176.067 175.174 0.893 RESID 16 (G): CA 45.256 45.256 45.720 -0.464 RESID 16 (G): H 8.284 8.284 7.865 0.419 RESID 17 (M): N 118.633 118.633 119.899 -1.266 RESID 17 (M): C 177.102 177.102 176.135 0.967 RESID 17 (M): CA 57.740 57.740 55.403 2.337 RESID 17 (M): CB 34.243 34.243 32.244 1.999 RESID 17 (M): H 8.509 8.509 7.978 0.531 RESID 18 (R): N 126.836 126.836 118.944 7.892 RESID 18 (R): C 175.032 175.032 176.456 -1.424 RESID 18 (R): CA 57.239 57.239 56.803 0.435 RESID 18 (R): CB 32.744 32.744 28.472 4.272 RESID 18 (R): H 10.782 10.782 8.072 2.710 RESID 19 (C): N 114.805 114.805 121.125 -6.320 RESID 19 (C): CA 56.217 56.217 60.511 -4.294 RESID 19 (C): CB 30.413 30.413 25.675 4.738 RESID 19 (C): H 8.425 8.425 8.755 -0.330 RESID 20 (A): CA 51.257 51.257 52.314 -1.057 RESID 20 (A): CB 19.247 19.247 19.426 -0.179 RESID 21 (A): N 118.906 118.906 120.804 -1.898 RESID 21 (A): HA 4.147 4.147 3.850 0.297 RESID 21 (A): C 180.553 180.553 177.786 2.767 RESID 21 (A): CA 54.756 54.756 53.570 1.186 RESID 21 (A): CB 18.233 18.233 16.675 1.558 RESID 22 (C): N 121.914 121.914 118.289 3.625 RESID 22 (C): HA 3.821 3.821 4.118 -0.297 RESID 22 (C): C 177.966 177.966 175.849 2.117 RESID 22 (C): CA 64.748 64.748 60.110 4.638 RESID 22 (C): CB 29.245 29.245 26.978 2.267 RESID 22 (C): H 7.640 7.640 7.559 0.081 RESID 23 (A): N 119.180 119.180 123.553 -4.373 RESID 23 (A): HA 3.603 3.603 3.944 -0.341 RESID 23 (A): C 179.173 179.173 179.062 0.111 RESID 23 (A): CA 55.258 55.258 54.386 0.871 RESID 23 (A): CB 18.741 18.741 18.304 0.437 RESID 23 (A): H 6.629 6.629 8.062 -1.433 RESID 24 (S): N 112.618 112.618 114.069 -1.451 RESID 24 (S): HA 4.147 4.147 4.076 0.071 RESID 24 (S): C 176.764 176.764 176.839 -0.075 RESID 24 (S): CA 61.259 61.259 62.313 -1.054 RESID 24 (S): CB 62.754 62.754 62.794 -0.040 RESID 24 (S): H 7.752 7.752 8.062 -0.310 RESID 25 (S): N 116.992 116.992 117.509 -0.517 RESID 25 (S): HA 3.521 3.521 4.272 -0.751 RESID 25 (S): C 177.448 177.448 176.410 1.038 RESID 25 (S): CA 61.870 61.870 61.277 0.593 RESID 25 (S): CB 62.751 62.751 62.758 -0.007 RESID 25 (S): H 7.989 7.989 8.249 -0.260 RESID 26 (I): N 122.461 122.461 122.854 -0.393 RESID 26 (I): HA 3.330 3.330 3.922 -0.592 RESID 26 (I): C 176.930 176.930 178.623 -1.693 RESID 26 (I): CA 66.255 66.255 63.087 3.168 RESID 26 (I): CB 38.237 38.237 36.682 1.555 RESID 26 (I): H 7.583 7.583 7.838 -0.255 RESID 27 (E): N 116.992 116.992 118.238 -1.246 RESID 27 (E): HA 3.466 3.466 4.134 -0.668 RESID 27 (E): C 178.916 178.916 178.898 0.018 RESID 27 (E): CA 60.753 60.753 58.545 2.208 RESID 27 (E): CB 29.707 29.707 29.117 0.590 RESID 27 (E): H 8.004 8.004 8.569 -0.565 RESID 28 (R): N 114.805 114.805 120.138 -5.333 RESID 28 (R): HA 3.956 3.956 4.157 -0.201 RESID 28 (R): C 179.517 179.517 177.293 2.224 RESID 28 (R): CA 58.752 58.752 58.633 0.119 RESID 28 (R): CB 30.746 30.746 30.513 0.233 RESID 28 (R): H 8.256 8.256 7.657 0.599 RESID 29 (A): N 118.633 118.633 120.866 -2.233 RESID 29 (A): HA 3.957 3.957 4.251 -0.294 RESID 29 (A): C 181.073 181.073 179.920 1.153 RESID 29 (A): CA 54.749 54.749 54.135 0.614 RESID 29 (A): CB 18.729 18.729 18.438 0.291 RESID 29 (A): H 7.555 7.555 7.792 -0.237 RESID 30 (L): N 115.899 115.899 120.185 -4.286 RESID 30 (L): HA 3.984 3.984 4.021 -0.037 RESID 30 (L): C 178.658 178.658 177.886 0.772 RESID 30 (L): CA 57.221 57.221 57.882 -0.661 RESID 30 (L): CB 41.248 41.248 41.913 -0.666 RESID 30 (L): H 7.976 7.976 7.640 0.336 RESID 31 (E): N 115.899 115.899 115.690 0.209 RESID 31 (E): HA 3.738 3.738 4.132 -0.394 RESID 31 (E): C 177.793 177.793 177.695 0.098 RESID 31 (E): CA 58.727 58.727 57.960 0.767 RESID 31 (E): CB 29.241 29.241 29.329 -0.088 RESID 31 (E): H 8.116 8.116 8.447 -0.331 RESID 32 (R): N 114.258 114.258 118.909 -4.651 RESID 32 (R): HA 4.147 4.147 4.318 -0.171 RESID 32 (R): C 176.757 176.757 177.333 -0.576 RESID 32 (R): CA 56.250 56.250 55.810 0.440 RESID 32 (R): CB 30.744 30.744 30.579 0.165 RESID 32 (R): H 6.854 6.854 7.884 -1.030 RESID 33 (L): N 123.008 123.008 120.965 2.043 RESID 33 (L): HA 4.202 4.202 4.201 0.001 RESID 33 (L): C 176.412 176.412 176.899 -0.487 RESID 33 (L): CA 54.249 54.249 55.353 -1.105 RESID 33 (L): CB 41.739 41.739 42.088 -0.349 RESID 33 (L): H 7.501 7.501 7.522 -0.021 RESID 34 (K): N 127.383 127.383 121.754 5.629 RESID 34 (K): HA 3.874 3.874 4.422 -0.548 RESID 34 (K): C 176.412 176.412 176.708 -0.296 RESID 34 (K): CA 58.242 58.242 55.587 2.655 RESID 34 (K): CB 31.746 31.746 33.604 -1.858 RESID 34 (K): H 8.341 8.341 8.081 0.260 RESID 35 (G): N 111.524 111.524 107.684 3.840 RESID 35 (G): C 175.715 175.715 173.312 2.403 RESID 35 (G): CA 45.488 45.488 45.732 -0.244 RESID 35 (G): H 8.509 8.509 8.627 -0.118 RESID 36 (V): N 122.461 122.461 117.957 4.504 RESID 36 (V): HA 3.874 3.874 4.439 -0.565 RESID 36 (V): C 175.032 175.032 174.605 0.427 RESID 36 (V): CA 63.757 63.757 61.029 2.728 RESID 36 (V): CB 31.250 31.250 34.429 -3.179 RESID 36 (V): H 7.892 7.892 7.527 0.365 RESID 37 (A): N 131.758 131.758 130.195 1.563 RESID 37 (A): HA 4.365 4.365 4.724 -0.359 RESID 37 (A): C 177.619 177.619 176.995 0.624 RESID 37 (A): CA 53.246 53.246 52.490 0.756 RESID 37 (A): CB 20.722 20.722 21.480 -0.758 RESID 37 (A): H 9.042 9.042 9.071 -0.029 RESID 38 (E): N 114.258 114.258 116.980 -2.722 RESID 38 (E): HA 4.501 4.501 4.648 -0.147 RESID 38 (E): C 173.651 173.651 174.069 -0.418 RESID 38 (E): CA 55.577 55.577 55.938 -0.361 RESID 38 (E): CB 33.666 33.666 33.984 -0.318 RESID 38 (E): H 7.555 7.555 7.829 -0.274 RESID 39 (A): N 125.742 125.742 124.493 1.249 RESID 39 (A): HA 5.101 5.101 4.848 0.253 RESID 39 (A): C 175.033 175.033 175.777 -0.744 RESID 39 (A): CA 51.280 51.280 52.102 -0.822 RESID 39 (A): CB 23.237 23.237 21.790 1.447 RESID 39 (A): H 9.014 9.014 8.519 0.495 RESID 40 (S): N 113.711 113.711 117.004 -3.293 RESID 40 (S): HA 4.855 4.855 4.945 -0.090 RESID 40 (S): C 173.824 173.824 173.654 0.170 RESID 40 (S): CA 56.254 56.254 58.057 -1.803 RESID 40 (S): CB 65.255 65.255 66.154 -0.899 RESID 40 (S): H 8.481 8.481 8.823 -0.342 RESID 41 (V): N 129.570 129.570 124.864 4.706 RESID 41 (V): C 175.204 175.204 176.549 -1.345 RESID 41 (V): CA 60.265 60.265 62.471 -2.206 RESID 41 (V): CB 33.743 33.743 32.192 1.551 RESID 41 (V): H 10.164 10.164 9.509 0.655 RESID 42 (T): N 123.008 123.008 123.496 -0.488 RESID 42 (T): HA 4.392 4.392 4.625 -0.233 RESID 42 (T): C 175.030 175.030 174.668 0.362 RESID 42 (T): CA 60.760 60.760 61.309 -0.549 RESID 42 (T): CB 69.255 69.255 69.111 0.144 RESID 42 (T): H 8.453 8.453 8.790 -0.337 RESID 43 (V): N 128.476 128.476 126.612 1.864 RESID 43 (V): HA 3.302 3.302 3.592 -0.290 RESID 43 (V): C 176.067 176.067 177.166 -1.099 RESID 43 (V): CA 63.268 63.268 65.746 -2.478 RESID 43 (V): CB 32.227 32.227 31.569 0.658 RESID 43 (V): H 8.789 8.789 8.641 0.148 RESID 44 (A): N 119.180 119.180 120.456 -1.276 RESID 44 (A): HA 3.984 3.984 4.194 -0.210 RESID 44 (A): C 179.167 179.167 178.446 0.721 RESID 44 (A): CA 55.225 55.225 54.564 0.661 RESID 44 (A): CB 18.995 18.995 18.526 0.469 RESID 44 (A): H 8.509 8.509 8.439 0.070 RESID 45 (T): N 135.586 135.586 106.160 29.426 RESID 45 (T): HA 4.338 4.338 4.424 -0.086 RESID 45 (T): C 176.237 176.237 175.088 1.149 RESID 45 (T): CA 60.254 60.254 61.520 -1.266 RESID 45 (T): CB 70.261 70.261 71.014 -0.753 RESID 45 (T): H 6.713 6.713 7.505 -0.792 RESID 46 (G): N 110.977 110.977 111.590 -0.613 RESID 46 (G): C 172.096 172.096 173.224 -1.128 RESID 46 (G): CA 46.225 46.225 45.585 0.640 RESID 46 (G): H 7.835 7.835 8.330 -0.495 RESID 47 (R): N 118.086 118.086 118.309 -0.223 RESID 47 (R): C 175.032 175.032 174.204 0.828 RESID 47 (R): CA 56.250 56.250 54.042 2.208 RESID 47 (R): CB 31.739 31.739 34.723 -2.984 RESID 47 (R): H 7.303 7.303 7.970 -0.667 RESID 48 (L): N 129.023 129.023 118.497 10.526 RESID 48 (L): HA 5.019 5.019 5.034 -0.015 RESID 48 (L): C 175.033 175.033 174.740 0.293 RESID 48 (L): CA 53.250 53.250 54.113 -0.863 RESID 48 (L): CB 45.081 45.081 47.206 -2.126 RESID 48 (L): H 8.986 8.986 8.800 0.186 RESID 49 (T): N 123.008 123.008 118.667 4.341 RESID 49 (T): HA 4.964 4.964 5.458 -0.494 RESID 49 (T): C 173.475 173.475 172.867 0.608 RESID 49 (T): CA 61.752 61.752 61.536 0.216 RESID 49 (T): CB 69.756 69.756 71.173 -1.417 RESID 49 (T): H 9.154 9.154 8.515 0.639 RESID 50 (V): N 125.195 125.195 125.686 -0.491 RESID 50 (V): HA 5.182 5.182 4.748 0.434 RESID 50 (V): C 172.614 172.614 173.083 -0.469 RESID 50 (V): CA 58.762 58.762 60.476 -1.714 RESID 50 (V): CB 35.452 35.452 35.562 -0.110 RESID 50 (V): H 9.071 9.071 9.251 -0.179 RESID 51 (T): N 124.648 124.648 123.391 1.257 RESID 51 (T): HA 5.782 5.782 5.282 0.500 RESID 51 (T): C 174.684 174.684 173.306 1.378 RESID 51 (T): CA 61.248 61.248 61.245 0.004 RESID 51 (T): CB 70.265 70.265 70.776 -0.511 RESID 51 (T): H 8.930 8.930 9.103 -0.173 RESID 52 (Y): N 124.648 124.648 122.437 2.211 RESID 52 (Y): HA 5.291 5.291 5.314 -0.023 RESID 52 (Y): C 171.408 171.408 172.894 -1.486 RESID 52 (Y): CA 55.245 55.245 55.333 -0.088 RESID 52 (Y): CB 41.754 41.754 41.369 0.385 RESID 52 (Y): H 9.603 9.603 8.655 0.948 RESID 53 (D): N 119.180 119.180 119.306 -0.126 RESID 53 (D): HA 4.965 4.965 5.089 -0.124 RESID 53 (D): CA 50.009 50.009 50.931 -0.922 RESID 53 (D): CB 41.558 41.558 42.202 -0.644 RESID 53 (D): H 8.481 8.481 8.680 -0.199 RESID 54 (P): HA 5.373 5.373 4.760 0.613 RESID 54 (P): C 178.311 178.311 176.734 1.577 RESID 54 (P): CA 63.263 63.263 63.917 -0.654 RESID 54 (P): CB 32.243 32.243 31.854 0.389 RESID 55 (K): N 116.992 116.992 119.074 -2.082 RESID 55 (K): HA 4.120 4.120 4.361 -0.241 RESID 55 (K): C 177.802 177.802 178.055 -0.253 RESID 55 (K): CA 57.726 57.726 57.590 0.136 RESID 55 (K): CB 31.865 31.865 33.897 -2.032 RESID 55 (K): H 8.284 8.284 7.903 0.381 RESID 56 (Q): N 115.352 115.352 117.224 -1.872 RESID 56 (Q): HA 4.311 4.311 4.380 -0.069 RESID 56 (Q): C 175.031 175.031 176.060 -1.029 RESID 56 (Q): CA 56.756 56.756 57.324 -0.568 RESID 56 (Q): CB 33.752 33.752 31.031 2.721 RESID 56 (Q): H 7.864 7.864 8.810 -0.946 RESID 57 (V): N 120.273 120.273 112.987 7.286 RESID 57 (V): HA 4.393 4.393 4.760 -0.367 RESID 57 (V): C 170.718 170.718 174.090 -3.372 RESID 57 (V): CA 59.772 59.772 59.400 0.372 RESID 57 (V): CB 34.228 34.228 34.912 -0.684 RESID 57 (V): H 8.172 8.172 7.823 0.349 RESID 58 (S): N 116.992 116.992 114.357 2.635 RESID 58 (S): C 175.377 175.377 174.596 0.781 RESID 58 (S): CA 55.251 55.251 58.101 -2.850 RESID 58 (S): CB 66.750 66.750 64.410 2.340 RESID 58 (S): H 7.611 7.611 7.810 -0.199 RESID 59 (E): N 120.820 120.820 121.838 -1.018 RESID 59 (E): HA 3.358 3.358 3.823 -0.465 RESID 59 (E): C 178.308 178.308 177.861 0.447 RESID 59 (E): CA 59.743 59.743 58.837 0.906 RESID 59 (E): CB 29.240 29.240 28.658 0.582 RESID 59 (E): H 8.930 8.930 8.717 0.213 RESID 60 (I): N 118.086 118.086 120.320 -2.234 RESID 60 (I): HA 3.738 3.738 3.766 -0.028 RESID 60 (I): C 177.448 177.448 177.948 -0.500 RESID 60 (I): CA 63.749 63.749 62.595 1.154 RESID 60 (I): CB 37.515 37.515 36.333 1.182 RESID 60 (I): H 7.583 7.583 7.372 0.211 RESID 61 (T): N 119.727 119.727 115.491 4.236 RESID 61 (T): HA 3.766 3.766 3.959 -0.193 RESID 61 (T): C 177.104 177.104 175.423 1.681 RESID 61 (T): CA 66.264 66.264 66.729 -0.465 RESID 61 (T): CB 68.245 68.245 68.694 -0.449 RESID 61 (T): H 7.471 7.471 7.914 -0.443 RESID 62 (I): N 121.367 121.367 120.308 1.059 RESID 62 (I): HA 3.031 3.031 4.273 -1.242 RESID 62 (I): C 176.756 176.756 176.196 0.560 RESID 62 (I): CA 65.760 65.760 61.546 4.214 RESID 62 (I): CB 38.251 38.251 38.896 -0.645 RESID 62 (I): H 7.259 7.259 7.837 -0.578 RESID 63 (Q): N 117.539 117.539 121.213 -3.674 RESID 63 (Q): HA 3.602 3.602 3.929 -0.327 RESID 63 (Q): C 179.172 179.172 177.906 1.266 RESID 63 (Q): CA 59.755 59.755 59.446 0.309 RESID 63 (Q): CB 27.734 27.734 28.095 -0.361 RESID 63 (Q): H 7.976 7.976 8.691 -0.715 RESID 64 (E): N 119.180 119.180 118.120 1.060 RESID 64 (E): HA 3.874 3.874 4.050 -0.176 RESID 64 (E): C 179.866 179.866 179.350 0.516 RESID 64 (E): CA 59.259 59.259 59.056 0.203 RESID 64 (E): CB 29.700 29.700 29.003 0.698 RESID 64 (E): H 8.622 8.622 7.733 0.889 RESID 65 (R): N 119.727 119.727 119.636 0.091 RESID 65 (R): HA 4.093 4.093 4.233 -0.140 RESID 65 (R): C 178.310 178.310 178.693 -0.383 RESID 65 (R): CA 57.256 57.256 58.817 -1.561 RESID 65 (R): CB 28.748 28.748 30.211 -1.463 RESID 65 (R): H 7.891 7.891 8.030 -0.139 RESID 66 (I): N 118.086 118.086 119.427 -1.341 RESID 66 (I): HA 3.547 3.547 3.926 -0.379 RESID 66 (I): C 178.311 178.311 177.223 1.088 RESID 66 (I): CA 64.745 64.745 64.735 0.010 RESID 66 (I): CB 37.681 37.681 38.455 -0.774 RESID 66 (I): H 7.443 7.443 7.901 -0.458 RESID 67 (A): N 121.914 121.914 122.662 -0.748 RESID 67 (A): HA 4.529 4.529 4.492 0.037 RESID 67 (A): C 182.626 182.626 180.226 2.400 RESID 67 (A): CA 54.250 54.250 54.773 -0.523 RESID 67 (A): CB 17.735 17.735 18.404 -0.669 RESID 67 (A): H 8.116 8.116 8.459 -0.343 RESID 68 (A): N 121.367 121.367 120.676 0.691 RESID 68 (A): HA 4.012 4.012 4.189 -0.177 RESID 68 (A): C 179.690 179.690 178.979 0.711 RESID 68 (A): CA 54.259 54.259 54.239 0.021 RESID 68 (A): CB 18.221 18.221 18.465 -0.244 RESID 68 (A): H 7.948 7.948 7.719 0.229 RESID 69 (L): N 116.445 116.445 116.674 -0.229 RESID 69 (L): HA 4.147 4.147 4.290 -0.143 RESID 69 (L): C 176.931 176.931 177.493 -0.562 RESID 69 (L): CA 55.245 55.245 54.877 0.368 RESID 69 (L): CB 43.241 43.241 42.066 1.175 RESID 69 (L): H 7.247 7.247 7.754 -0.507 RESID 70 (G): N 103.867 103.867 104.330 -0.463 RESID 70 (G): C 173.651 173.651 173.826 -0.175 RESID 70 (G): CA 44.472 44.472 44.324 0.148 RESID 70 (G): H 7.668 7.668 7.590 0.078 RESID 71 (Y): N 119.180 119.180 119.357 -0.177 RESID 71 (Y): C 174.513 174.513 175.254 -0.741 RESID 71 (Y): CA 57.020 57.020 56.537 0.483 RESID 71 (Y): CB 39.502 39.502 41.482 -1.980 RESID 71 (Y): H 6.798 6.798 7.885 -1.087 RESID 72 (T): N 109.883 109.883 112.054 -2.171 RESID 72 (T): C 173.998 173.998 173.355 0.643 RESID 72 (T): CA 60.249 60.249 60.834 -0.585 RESID 72 (T): CB 71.254 71.254 70.917 0.337 RESID 72 (T): H 8.144 8.144 8.273 -0.129 RESID 73 (L): N 122.461 122.461 116.304 6.157 RESID 73 (L): HA 5.046 5.046 4.945 0.101 RESID 73 (L): C 174.168 174.168 175.470 -1.302 RESID 73 (L): CA 53.252 53.252 54.006 -0.754 RESID 73 (L): CB 43.743 43.743 45.799 -2.056 RESID 73 (L): H 8.397 8.397 8.373 0.024 RESID 74 (A): N 125.195 125.195 122.794 2.401 RESID 74 (A): HA 4.338 4.338 4.640 -0.302 RESID 74 (A): C 176.931 176.931 176.500 0.431 RESID 74 (A): CA 55.254 55.254 51.633 3.621 RESID 74 (A): CB 18.225 18.225 19.498 -1.274 RESID 74 (A): H 8.200 8.200 8.522 -0.322 RESID 75 (E): N 120.820 120.820 121.971 -1.151 RESID 75 (E): HA 4.474 4.474 4.558 -0.084 RESID 75 (E): CA 54.458 54.458 52.910 1.548 RESID 75 (E): CB 29.591 29.591 30.007 -0.416 RESID 75 (E): H 8.397 8.397 8.257 0.140 N HA C CA CB H RESID 8 (K): 4.530 -0.186 -0.657 -0.657 0.139 0.519 RESID 9 (T): 4.092 0.450 0.444 1.275 0.374 0.209 RESID 10 (Q): 4.630 ----- 0.549 -1.339 2.311 1.002 RESID 11 (Q): -2.978 0.228 1.378 -0.964 -0.438 -0.125 RESID 12 (M): -0.745 ----- 0.050 -0.476 1.259 0.151 RESID 13 (Q): 2.864 ----- 0.100 -0.936 0.195 -0.054 RESID 14 (V): 4.451 ----- 1.603 1.915 -2.055 0.356 RESID 15 (G): 5.234 ----- 0.055 -0.444 ----- 0.476 RESID 16 (G): -5.662 ----- 0.893 -0.464 ----- 0.419 RESID 17 (M): -1.266 ----- 0.967 2.337 1.999 0.531 RESID 18 (R): 7.892 ----- -1.424 0.435 4.272 2.710 RESID 19 (C): -6.320 ----- ----- -4.294 4.738 -0.330 RESID 20 (A): ----- ----- ----- -1.057 -0.179 ----- RESID 21 (A): -1.898 0.297 2.767 1.186 1.558 ----- RESID 22 (C): 3.625 -0.297 2.117 4.638 2.267 0.081 RESID 23 (A): -4.373 -0.341 0.111 0.871 0.437 -1.433 RESID 24 (S): -1.451 0.071 -0.075 -1.054 -0.040 -0.310 RESID 25 (S): -0.517 -0.751 1.038 0.593 -0.007 -0.260 RESID 26 (I): -0.393 -0.592 -1.693 3.168 1.555 -0.255 RESID 27 (E): -1.246 -0.668 0.018 2.208 0.590 -0.565 RESID 28 (R): -5.333 -0.201 2.224 0.119 0.233 0.599 RESID 29 (A): -2.233 -0.294 1.153 0.614 0.291 -0.237 RESID 30 (L): -4.286 -0.037 0.772 -0.661 -0.666 0.336 RESID 31 (E): 0.209 -0.394 0.098 0.767 -0.088 -0.331 RESID 32 (R): -4.651 -0.171 -0.576 0.440 0.165 -1.030 RESID 33 (L): 2.043 0.001 -0.487 -1.105 -0.349 -0.021 RESID 34 (K): 5.629 -0.548 -0.296 2.655 -1.858 0.260 RESID 35 (G): 3.840 ----- 2.403 -0.244 ----- -0.118 RESID 36 (V): 4.504 -0.565 0.427 2.728 -3.179 0.365 RESID 37 (A): 1.563 -0.359 0.624 0.756 -0.758 -0.029 RESID 38 (E): -2.722 -0.147 -0.418 -0.361 -0.318 -0.274 RESID 39 (A): 1.249 0.253 -0.744 -0.822 1.447 0.495 RESID 40 (S): -3.293 -0.090 0.170 -1.803 -0.899 -0.342 RESID 41 (V): 4.706 ----- -1.345 -2.206 1.551 0.655 RESID 42 (T): -0.488 -0.233 0.362 -0.549 0.144 -0.337 RESID 43 (V): 1.864 -0.290 -1.099 -2.478 0.658 0.148 RESID 44 (A): -1.276 -0.210 0.721 0.661 0.469 0.070 RESID 45 (T): 29.426 -0.086 1.149 -1.266 -0.753 -0.792 RESID 46 (G): -0.613 ----- -1.128 0.640 ----- -0.495 RESID 47 (R): -0.223 ----- 0.828 2.208 -2.984 -0.667 RESID 48 (L): 10.526 -0.015 0.293 -0.863 -2.126 0.186 RESID 49 (T): 4.341 -0.494 0.608 0.216 -1.417 0.639 RESID 50 (V): -0.491 0.434 -0.469 -1.714 -0.110 -0.179 RESID 51 (T): 1.257 0.500 1.378 0.004 -0.511 -0.173 RESID 52 (Y): 2.211 -0.023 -1.486 -0.088 0.385 0.948 RESID 53 (D): -0.126 -0.124 ----- -0.922 -0.644 -0.199 RESID 54 (P): ----- 0.613 1.577 -0.654 0.389 ----- RESID 55 (K): -2.082 -0.241 -0.253 0.136 -2.032 0.381 RESID 56 (Q): -1.872 -0.069 -1.029 -0.568 2.721 -0.946 RESID 57 (V): 7.286 -0.367 -3.372 0.372 -0.684 0.349 RESID 58 (S): 2.635 ----- 0.781 -2.850 2.340 -0.199 RESID 59 (E): -1.018 -0.465 0.447 0.906 0.582 0.213 RESID 60 (I): -2.234 -0.028 -0.500 1.154 1.182 0.211 RESID 61 (T): 4.236 -0.193 1.681 -0.465 -0.449 -0.443 RESID 62 (I): 1.059 -1.242 0.560 4.214 -0.645 -0.578 RESID 63 (Q): -3.674 -0.327 1.266 0.309 -0.361 -0.715 RESID 64 (E): 1.060 -0.176 0.516 0.203 0.698 0.889 RESID 65 (R): 0.091 -0.140 -0.383 -1.561 -1.463 -0.139 RESID 66 (I): -1.341 -0.379 1.088 0.010 -0.774 -0.458 RESID 67 (A): -0.748 0.037 2.400 -0.523 -0.669 -0.343 RESID 68 (A): 0.691 -0.177 0.711 0.021 -0.244 0.229 RESID 69 (L): -0.229 -0.143 -0.562 0.368 1.175 -0.507 RESID 70 (G): -0.463 ----- -0.175 0.148 ----- 0.078 RESID 71 (Y): -0.177 ----- -0.741 0.483 -1.980 -1.087 RESID 72 (T): -2.171 ----- 0.643 -0.585 0.337 -0.129 RESID 73 (L): 6.157 0.101 -1.302 -0.754 -2.056 0.024 RESID 74 (A): 2.401 -0.302 0.431 3.621 -1.274 -0.322 RESID 75 (E): -1.151 -0.084 ----- 1.548 -0.416 0.140 DATA CS_STAT_INFO N RMS: 4.974 ppm Count: 67 Average Difference: -1.009 +/- 4.907 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 51 Average Difference: 0.175 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.134 ppm Count: 65 Average Difference: -0.268 +/- 1.110 ppm DATA CS_STAT_INFO CA RMS: 1.566 ppm Count: 69 Average Difference: -0.136 +/- 1.572 ppm DATA CS_STAT_INFO CB RMS: 1.479 ppm Count: 64 Average Difference: -0.060 +/- 1.489 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 66 Average Difference: 0.016 +/- 0.596 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 7 (L): N 119.727 119.727 114.351 5.376 RESID 7 (L): HA 4.338 4.338 5.107 -0.769 RESID 7 (L): C 176.410 176.410 174.979 1.431 RESID 7 (L): CA 54.010 54.010 54.314 -0.304 RESID 7 (L): CB 43.226 43.226 45.727 -2.501 RESID 7 (L): H 7.919 7.919 8.319 -0.400 RESID 8 (K): N 123.008 123.008 118.287 4.721 RESID 8 (K): HA 4.365 4.365 4.620 -0.255 RESID 8 (K): C 174.512 174.512 174.648 -0.136 RESID 8 (K): CA 54.741 54.741 54.975 -0.234 RESID 8 (K): CB 35.723 35.723 36.102 -0.379 RESID 8 (K): H 8.650 8.650 8.607 0.043 RESID 9 (T): N 120.273 120.273 116.173 4.100 RESID 9 (T): HA 5.372 5.372 4.556 0.816 RESID 9 (T): C 174.170 174.170 174.416 -0.246 RESID 9 (T): CA 61.756 61.756 62.415 -0.659 RESID 9 (T): CB 70.757 70.757 69.430 1.327 RESID 9 (T): H 8.481 8.481 8.286 0.195 RESID 10 (Q): N 126.836 126.836 121.924 4.912 RESID 10 (Q): C 173.651 173.651 173.409 0.242 RESID 10 (Q): CA 54.236 54.236 55.693 -1.457 RESID 10 (Q): CB 34.484 34.484 31.637 2.847 RESID 10 (Q): H 9.295 9.295 8.338 0.957 RESID 11 (Q): N 121.367 121.367 126.588 -5.221 RESID 11 (Q): HA 5.646 5.646 4.894 0.752 RESID 11 (Q): C 176.069 176.069 174.631 1.438 RESID 11 (Q): CA 53.760 53.760 55.421 -1.661 RESID 11 (Q): CB 31.237 31.237 30.314 0.923 RESID 11 (Q): H 8.425 8.425 8.623 -0.198 RESID 12 (M): N 120.273 120.273 127.008 -6.735 RESID 12 (M): C 173.824 173.824 174.001 -0.177 RESID 12 (M): CA 54.598 54.598 54.548 0.050 RESID 12 (M): CB 37.258 37.258 36.682 0.576 RESID 12 (M): H 9.294 9.294 8.944 0.350 RESID 13 (Q): N 122.461 122.461 124.729 -2.268 RESID 13 (Q): C 174.863 174.863 174.174 0.689 RESID 13 (Q): CA 54.753 54.753 54.676 0.077 RESID 13 (Q): CB 30.243 30.243 30.494 -0.251 RESID 13 (Q): H 8.790 8.790 8.785 0.005 RESID 14 (V): N 126.289 126.289 121.576 4.713 RESID 14 (V): C 176.586 176.586 175.364 1.222 RESID 14 (V): CA 61.255 61.255 61.352 -0.097 RESID 14 (V): CB 33.467 33.467 36.345 -2.878 RESID 14 (V): H 8.930 8.930 8.503 0.427 RESID 15 (G): N 117.539 117.539 112.060 5.479 RESID 15 (G): C 173.997 173.997 173.948 0.049 RESID 15 (G): CA 44.245 44.245 44.247 -0.002 RESID 15 (G): H 9.351 9.351 8.648 0.703 RESID 16 (G): N 107.149 107.149 112.846 -5.697 RESID 16 (G): C 176.067 176.067 175.007 1.060 RESID 16 (G): CA 45.256 45.256 45.072 0.184 RESID 16 (G): H 8.284 8.284 8.323 -0.039 RESID 17 (M): N 118.633 118.633 118.260 0.373 RESID 17 (M): C 177.102 177.102 176.657 0.445 RESID 17 (M): CA 57.740 57.740 57.397 0.343 RESID 17 (M): CB 34.243 34.243 32.331 1.912 RESID 17 (M): H 8.509 8.509 8.159 0.350 RESID 18 (R): N 126.836 126.836 116.076 10.760 RESID 18 (R): C 175.032 175.032 176.528 -1.496 RESID 18 (R): CA 57.239 57.239 56.503 0.736 RESID 18 (R): CB 32.744 32.744 29.760 2.984 RESID 18 (R): H 10.782 10.782 7.997 2.785 RESID 19 (C): N 114.805 114.805 119.014 -4.209 RESID 19 (C): CA 56.217 56.217 61.001 -4.784 RESID 19 (C): CB 30.413 30.413 28.140 2.273 RESID 19 (C): H 8.425 8.425 7.718 0.707 RESID 20 (A): CA 51.257 51.257 51.536 -0.279 RESID 20 (A): CB 19.247 19.247 20.691 -1.444 RESID 21 (A): N 118.906 118.906 123.791 -4.885 RESID 21 (A): HA 4.147 4.147 4.338 -0.191 RESID 21 (A): C 180.553 180.553 176.982 3.571 RESID 21 (A): CA 54.756 54.756 52.882 1.874 RESID 21 (A): CB 18.233 18.233 17.475 0.758 RESID 22 (C): N 121.914 121.914 120.899 1.015 RESID 22 (C): HA 3.821 3.821 4.682 -0.861 RESID 22 (C): C 177.966 177.966 175.592 2.374 RESID 22 (C): CA 64.748 64.748 58.604 6.144 RESID 22 (C): CB 29.245 29.245 29.417 -0.172 RESID 22 (C): H 7.640 7.640 8.200 -0.560 RESID 23 (A): N 119.180 119.180 125.013 -5.833 RESID 23 (A): HA 3.603 3.603 3.984 -0.381 RESID 23 (A): C 179.173 179.173 178.294 0.879 RESID 23 (A): CA 55.258 55.258 55.184 0.074 RESID 23 (A): CB 18.741 18.741 17.791 0.950 RESID 23 (A): H 6.629 6.629 8.829 -2.200 RESID 24 (S): N 112.618 112.618 113.246 -0.628 RESID 24 (S): HA 4.147 4.147 4.253 -0.106 RESID 24 (S): C 176.764 176.764 176.749 0.015 RESID 24 (S): CA 61.259 61.259 61.480 -0.221 RESID 24 (S): CB 62.754 62.754 62.490 0.264 RESID 24 (S): H 7.752 7.752 8.563 -0.811 RESID 25 (S): N 116.992 116.992 119.154 -2.162 RESID 25 (S): HA 3.521 3.521 4.259 -0.738 RESID 25 (S): C 177.448 177.448 176.105 1.343 RESID 25 (S): CA 61.870 61.870 61.263 0.607 RESID 25 (S): CB 62.751 62.751 62.903 -0.152 RESID 25 (S): H 7.989 7.989 7.809 0.180 RESID 26 (I): N 122.461 122.461 123.666 -1.205 RESID 26 (I): HA 3.330 3.330 3.782 -0.452 RESID 26 (I): C 176.930 176.930 177.305 -0.375 RESID 26 (I): CA 66.255 66.255 65.265 0.990 RESID 26 (I): CB 38.237 38.237 38.187 0.050 RESID 26 (I): H 7.583 7.583 7.531 0.052 RESID 27 (E): N 116.992 116.992 118.673 -1.681 RESID 27 (E): HA 3.466 3.466 4.066 -0.600 RESID 27 (E): C 178.916 178.916 178.582 0.334 RESID 27 (E): CA 60.753 60.753 58.720 2.033 RESID 27 (E): CB 29.707 29.707 29.520 0.187 RESID 27 (E): H 8.004 8.004 8.241 -0.237 RESID 28 (R): N 114.805 114.805 118.095 -3.290 RESID 28 (R): HA 3.956 3.956 4.244 -0.288 RESID 28 (R): C 179.517 179.517 176.744 2.773 RESID 28 (R): CA 58.752 58.752 57.449 1.303 RESID 28 (R): CB 30.746 30.746 30.572 0.174 RESID 28 (R): H 8.256 8.256 8.089 0.167 RESID 29 (A): N 118.633 118.633 122.150 -3.517 RESID 29 (A): HA 3.957 3.957 4.416 -0.459 RESID 29 (A): C 181.073 181.073 178.259 2.814 RESID 29 (A): CA 54.749 54.749 53.328 1.421 RESID 29 (A): CB 18.729 18.729 19.840 -1.111 RESID 29 (A): H 7.555 7.555 7.879 -0.324 RESID 30 (L): N 115.899 115.899 119.082 -3.183 RESID 30 (L): HA 3.984 3.984 4.115 -0.131 RESID 30 (L): C 178.658 178.658 177.221 1.437 RESID 30 (L): CA 57.221 57.221 56.801 0.420 RESID 30 (L): CB 41.248 41.248 41.721 -0.473 RESID 30 (L): H 7.976 7.976 8.196 -0.220 RESID 31 (E): N 115.899 115.899 115.260 0.639 RESID 31 (E): HA 3.738 3.738 4.382 -0.644 RESID 31 (E): C 177.793 177.793 177.151 0.642 RESID 31 (E): CA 58.727 58.727 56.797 1.930 RESID 31 (E): CB 29.241 29.241 30.424 -1.183 RESID 31 (E): H 8.116 8.116 8.320 -0.204 RESID 32 (R): N 114.258 114.258 119.162 -4.904 RESID 32 (R): HA 4.147 4.147 4.151 -0.004 RESID 32 (R): C 176.757 176.757 177.385 -0.628 RESID 32 (R): CA 56.250 56.250 57.354 -1.104 RESID 32 (R): CB 30.744 30.744 30.794 -0.050 RESID 32 (R): H 6.854 6.854 7.758 -0.904 RESID 33 (L): N 123.008 123.008 120.532 2.476 RESID 33 (L): HA 4.202 4.202 4.191 0.011 RESID 33 (L): C 176.412 176.412 176.681 -0.269 RESID 33 (L): CA 54.249 54.249 54.988 -0.739 RESID 33 (L): CB 41.739 41.739 42.266 -0.527 RESID 33 (L): H 7.501 7.501 7.477 0.024 RESID 34 (K): N 127.383 127.383 121.809 5.574 RESID 34 (K): HA 3.874 3.874 4.271 -0.397 RESID 34 (K): C 176.412 176.412 178.232 -1.820 RESID 34 (K): CA 58.242 58.242 56.580 1.662 RESID 34 (K): CB 31.746 31.746 32.938 -1.192 RESID 34 (K): H 8.341 8.341 8.428 -0.087 RESID 35 (G): N 111.524 111.524 108.742 2.782 RESID 35 (G): C 175.715 175.715 175.101 0.614 RESID 35 (G): CA 45.488 45.488 46.161 -0.673 RESID 35 (G): H 8.509 8.509 8.843 -0.334 RESID 36 (V): N 122.461 122.461 118.137 4.324 RESID 36 (V): HA 3.874 3.874 4.140 -0.266 RESID 36 (V): C 175.032 175.032 174.747 0.285 RESID 36 (V): CA 63.757 63.757 63.176 0.581 RESID 36 (V): CB 31.250 31.250 32.184 -0.934 RESID 36 (V): H 7.892 7.892 7.784 0.108 RESID 37 (A): N 131.758 131.758 127.729 4.029 RESID 37 (A): HA 4.365 4.365 4.647 -0.282 RESID 37 (A): C 177.619 177.619 176.580 1.039 RESID 37 (A): CA 53.246 53.246 52.298 0.948 RESID 37 (A): CB 20.722 20.722 21.877 -1.155 RESID 37 (A): H 9.042 9.042 8.890 0.152 RESID 38 (E): N 114.258 114.258 119.236 -4.978 RESID 38 (E): HA 4.501 4.501 4.503 -0.002 RESID 38 (E): C 173.651 173.651 173.949 -0.298 RESID 38 (E): CA 55.577 55.577 57.162 -1.585 RESID 38 (E): CB 33.666 33.666 31.751 1.915 RESID 38 (E): H 7.555 7.555 7.701 -0.146 RESID 39 (A): N 125.742 125.742 127.611 -1.869 RESID 39 (A): HA 5.101 5.101 5.209 -0.108 RESID 39 (A): C 175.033 175.033 175.685 -0.652 RESID 39 (A): CA 51.280 51.280 51.248 0.032 RESID 39 (A): CB 23.237 23.237 22.189 1.048 RESID 39 (A): H 9.014 9.014 8.525 0.489 RESID 40 (S): N 113.711 113.711 115.936 -2.225 RESID 40 (S): HA 4.855 4.855 4.930 -0.075 RESID 40 (S): C 173.824 173.824 173.634 0.190 RESID 40 (S): CA 56.254 56.254 58.196 -1.942 RESID 40 (S): CB 65.255 65.255 66.676 -1.421 RESID 40 (S): H 8.481 8.481 9.043 -0.562 RESID 41 (V): N 129.570 129.570 126.297 3.273 RESID 41 (V): C 175.204 175.204 176.428 -1.224 RESID 41 (V): CA 60.265 60.265 62.530 -2.265 RESID 41 (V): CB 33.743 33.743 31.979 1.764 RESID 41 (V): H 10.164 10.164 9.579 0.585 RESID 42 (T): N 123.008 123.008 124.403 -1.395 RESID 42 (T): HA 4.392 4.392 4.593 -0.201 RESID 42 (T): C 175.030 175.030 174.955 0.075 RESID 42 (T): CA 60.760 60.760 61.404 -0.644 RESID 42 (T): CB 69.255 69.255 69.273 -0.018 RESID 42 (T): H 8.453 8.453 8.733 -0.280 RESID 43 (V): N 128.476 128.476 127.918 0.558 RESID 43 (V): HA 3.302 3.302 3.676 -0.374 RESID 43 (V): C 176.067 176.067 176.592 -0.525 RESID 43 (V): CA 63.268 63.268 65.144 -1.876 RESID 43 (V): CB 32.227 32.227 31.950 0.277 RESID 43 (V): H 8.789 8.789 8.742 0.047 RESID 44 (A): N 119.180 119.180 119.486 -0.306 RESID 44 (A): HA 3.984 3.984 4.156 -0.172 RESID 44 (A): C 179.167 179.167 178.143 1.024 RESID 44 (A): CA 55.225 55.225 54.073 1.152 RESID 44 (A): CB 18.995 18.995 18.641 0.354 RESID 44 (A): H 8.509 8.509 8.298 0.211 RESID 45 (T): N 135.586 135.586 107.792 27.794 RESID 45 (T): HA 4.338 4.338 4.399 -0.061 RESID 45 (T): C 176.237 176.237 175.545 0.692 RESID 45 (T): CA 60.254 60.254 61.994 -1.740 RESID 45 (T): CB 70.261 70.261 70.773 -0.512 RESID 45 (T): H 6.713 6.713 7.427 -0.714 RESID 46 (G): N 110.977 110.977 112.405 -1.428 RESID 46 (G): C 172.096 172.096 173.001 -0.905 RESID 46 (G): CA 46.225 46.225 45.288 0.937 RESID 46 (G): H 7.835 7.835 8.544 -0.709 RESID 47 (R): N 118.086 118.086 116.655 1.431 RESID 47 (R): C 175.032 175.032 173.489 1.543 RESID 47 (R): CA 56.250 56.250 54.147 2.103 RESID 47 (R): CB 31.739 31.739 33.494 -1.755 RESID 47 (R): H 7.303 7.303 7.379 -0.076 RESID 48 (L): N 129.023 129.023 120.417 8.606 RESID 48 (L): HA 5.019 5.019 5.156 -0.137 RESID 48 (L): C 175.033 175.033 175.818 -0.785 RESID 48 (L): CA 53.250 53.250 53.517 -0.267 RESID 48 (L): CB 45.081 45.081 46.279 -1.198 RESID 48 (L): H 8.986 8.986 8.748 0.238 RESID 49 (T): N 123.008 123.008 118.655 4.353 RESID 49 (T): HA 4.964 4.964 5.291 -0.327 RESID 49 (T): C 173.475 173.475 172.749 0.726 RESID 49 (T): CA 61.752 61.752 61.942 -0.190 RESID 49 (T): CB 69.756 69.756 70.891 -1.135 RESID 49 (T): H 9.154 9.154 8.496 0.658 RESID 50 (V): N 125.195 125.195 126.388 -1.193 RESID 50 (V): HA 5.182 5.182 4.625 0.557 RESID 50 (V): C 172.614 172.614 173.670 -1.056 RESID 50 (V): CA 58.762 58.762 60.144 -1.382 RESID 50 (V): CB 35.452 35.452 35.488 -0.036 RESID 50 (V): H 9.071 9.071 9.239 -0.168 RESID 51 (T): N 124.648 124.648 125.240 -0.592 RESID 51 (T): HA 5.782 5.782 5.193 0.589 RESID 51 (T): C 174.684 174.684 173.762 0.922 RESID 51 (T): CA 61.248 61.248 61.871 -0.623 RESID 51 (T): CB 70.265 70.265 69.539 0.726 RESID 51 (T): H 8.930 8.930 8.702 0.228 RESID 52 (Y): N 124.648 124.648 122.905 1.743 RESID 52 (Y): HA 5.291 5.291 5.001 0.290 RESID 52 (Y): C 171.408 171.408 172.913 -1.505 RESID 52 (Y): CA 55.245 55.245 55.507 -0.262 RESID 52 (Y): CB 41.754 41.754 41.206 0.548 RESID 52 (Y): H 9.603 9.603 8.481 1.122 RESID 53 (D): N 119.180 119.180 122.038 -2.858 RESID 53 (D): HA 4.965 4.965 5.299 -0.334 RESID 53 (D): CA 50.009 50.009 50.382 -0.373 RESID 53 (D): CB 41.558 41.558 42.541 -0.983 RESID 53 (D): H 8.481 8.481 8.267 0.214 RESID 54 (P): HA 5.373 5.373 5.049 0.324 RESID 54 (P): C 178.311 178.311 176.743 1.568 RESID 54 (P): CA 63.263 63.263 64.063 -0.800 RESID 54 (P): CB 32.243 32.243 31.971 0.272 RESID 55 (K): N 116.992 116.992 117.479 -0.487 RESID 55 (K): HA 4.120 4.120 4.540 -0.419 RESID 55 (K): C 177.802 177.802 177.957 -0.155 RESID 55 (K): CA 57.726 57.726 56.579 1.147 RESID 55 (K): CB 31.865 31.865 33.048 -1.183 RESID 55 (K): H 8.284 8.284 8.242 0.042 RESID 56 (Q): N 115.352 115.352 118.443 -3.091 RESID 56 (Q): HA 4.311 4.311 4.298 0.013 RESID 56 (Q): C 175.031 175.031 176.751 -1.720 RESID 56 (Q): CA 56.756 56.756 57.941 -1.185 RESID 56 (Q): CB 33.752 33.752 30.242 3.510 RESID 56 (Q): H 7.864 7.864 8.585 -0.721 RESID 57 (V): N 120.273 120.273 112.866 7.407 RESID 57 (V): HA 4.393 4.393 4.491 -0.098 RESID 57 (V): C 170.718 170.718 173.640 -2.922 RESID 57 (V): CA 59.772 59.772 59.694 0.077 RESID 57 (V): CB 34.228 34.228 35.012 -0.784 RESID 57 (V): H 8.172 8.172 8.140 0.032 RESID 58 (S): N 116.992 116.992 114.598 2.394 RESID 58 (S): C 175.377 175.377 175.463 -0.086 RESID 58 (S): CA 55.251 55.251 57.051 -1.800 RESID 58 (S): CB 66.750 66.750 66.401 0.349 RESID 58 (S): H 7.611 7.611 8.230 -0.619 RESID 59 (E): N 120.820 120.820 121.438 -0.618 RESID 59 (E): HA 3.358 3.358 3.884 -0.526 RESID 59 (E): C 178.308 178.308 178.081 0.227 RESID 59 (E): CA 59.743 59.743 58.713 1.030 RESID 59 (E): CB 29.240 29.240 28.738 0.501 RESID 59 (E): H 8.930 8.930 8.809 0.121 RESID 60 (I): N 118.086 118.086 120.587 -2.501 RESID 60 (I): HA 3.738 3.738 3.607 0.131 RESID 60 (I): C 177.448 177.448 178.203 -0.755 RESID 60 (I): CA 63.749 63.749 64.584 -0.835 RESID 60 (I): CB 37.515 37.515 37.702 -0.187 RESID 60 (I): H 7.583 7.583 7.388 0.195 RESID 61 (T): N 119.727 119.727 113.963 5.764 RESID 61 (T): HA 3.766 3.766 4.100 -0.334 RESID 61 (T): C 177.104 177.104 175.822 1.282 RESID 61 (T): CA 66.264 66.264 66.632 -0.368 RESID 61 (T): CB 68.245 68.245 68.785 -0.540 RESID 61 (T): H 7.471 7.471 7.769 -0.298 RESID 62 (I): N 121.367 121.367 121.519 -0.152 RESID 62 (I): HA 3.031 3.031 4.064 -1.033 RESID 62 (I): C 176.756 176.756 176.359 0.397 RESID 62 (I): CA 65.760 65.760 62.069 3.691 RESID 62 (I): CB 38.251 38.251 38.037 0.214 RESID 62 (I): H 7.259 7.259 7.464 -0.205 RESID 63 (Q): N 117.539 117.539 121.915 -4.376 RESID 63 (Q): HA 3.602 3.602 3.784 -0.182 RESID 63 (Q): C 179.172 179.172 177.937 1.235 RESID 63 (Q): CA 59.755 59.755 60.137 -0.382 RESID 63 (Q): CB 27.734 27.734 28.701 -0.967 RESID 63 (Q): H 7.976 7.976 8.818 -0.842 RESID 64 (E): N 119.180 119.180 116.923 2.257 RESID 64 (E): HA 3.874 3.874 4.132 -0.258 RESID 64 (E): C 179.866 179.866 177.656 2.210 RESID 64 (E): CA 59.259 59.259 57.924 1.335 RESID 64 (E): CB 29.700 29.700 29.408 0.292 RESID 64 (E): H 8.622 8.622 7.689 0.933 RESID 65 (R): N 119.727 119.727 119.694 0.033 RESID 65 (R): HA 4.093 4.093 4.418 -0.325 RESID 65 (R): C 178.310 178.310 177.930 0.380 RESID 65 (R): CA 57.256 57.256 56.766 0.490 RESID 65 (R): CB 28.748 28.748 31.059 -2.311 RESID 65 (R): H 7.891 7.891 7.475 0.416 RESID 66 (I): N 118.086 118.086 120.787 -2.701 RESID 66 (I): HA 3.547 3.547 3.747 -0.200 RESID 66 (I): C 178.311 178.311 177.538 0.773 RESID 66 (I): CA 64.745 64.745 65.389 -0.644 RESID 66 (I): CB 37.681 37.681 37.937 -0.256 RESID 66 (I): H 7.443 7.443 8.375 -0.932 RESID 67 (A): N 121.914 121.914 121.301 0.613 RESID 67 (A): HA 4.529 4.529 4.452 0.077 RESID 67 (A): C 182.626 182.626 180.048 2.578 RESID 67 (A): CA 54.250 54.250 54.613 -0.363 RESID 67 (A): CB 17.735 17.735 18.477 -0.742 RESID 67 (A): H 8.116 8.116 8.215 -0.099 RESID 68 (A): N 121.367 121.367 121.922 -0.555 RESID 68 (A): HA 4.012 4.012 4.166 -0.154 RESID 68 (A): C 179.690 179.690 178.838 0.852 RESID 68 (A): CA 54.259 54.259 54.066 0.194 RESID 68 (A): CB 18.221 18.221 18.341 -0.120 RESID 68 (A): H 7.948 7.948 7.385 0.563 RESID 69 (L): N 116.445 116.445 117.394 -0.949 RESID 69 (L): HA 4.147 4.147 4.086 0.061 RESID 69 (L): C 176.931 176.931 177.219 -0.288 RESID 69 (L): CA 55.245 55.245 55.441 -0.196 RESID 69 (L): CB 43.241 43.241 41.746 1.495 RESID 69 (L): H 7.247 7.247 8.115 -0.868 RESID 70 (G): N 103.867 103.867 105.092 -1.225 RESID 70 (G): C 173.651 173.651 174.812 -1.161 RESID 70 (G): CA 44.472 44.472 45.289 -0.818 RESID 70 (G): H 7.668 7.668 7.456 0.212 RESID 71 (Y): N 119.180 119.180 120.257 -1.077 RESID 71 (Y): C 174.513 174.513 176.145 -1.632 RESID 71 (Y): CA 57.020 57.020 56.474 0.547 RESID 71 (Y): CB 39.502 39.502 39.720 -0.218 RESID 71 (Y): H 6.798 6.798 7.266 -0.468 RESID 72 (T): N 109.883 109.883 111.895 -2.012 RESID 72 (T): C 173.998 173.998 173.236 0.762 RESID 72 (T): CA 60.249 60.249 60.860 -0.611 RESID 72 (T): CB 71.254 71.254 71.349 -0.095 RESID 72 (T): H 8.144 8.144 8.407 -0.263 RESID 73 (L): N 122.461 122.461 116.795 5.666 RESID 73 (L): HA 5.046 5.046 5.507 -0.461 RESID 73 (L): C 174.168 174.168 174.918 -0.750 RESID 73 (L): CA 53.252 53.252 53.376 -0.124 RESID 73 (L): CB 43.743 43.743 46.517 -2.774 RESID 73 (L): H 8.397 8.397 8.505 -0.108 RESID 74 (A): N 125.195 125.195 121.188 4.007 RESID 74 (A): HA 4.338 4.338 4.720 -0.382 RESID 74 (A): C 176.931 176.931 174.915 2.016 RESID 74 (A): CA 55.254 55.254 52.502 2.752 RESID 74 (A): CB 18.225 18.225 22.222 -3.997 RESID 74 (A): H 8.200 8.200 8.816 -0.616 RESID 75 (E): N 120.820 120.820 122.650 -1.830 RESID 75 (E): HA 4.474 4.474 4.861 -0.387 RESID 75 (E): CA 54.458 54.458 52.768 1.690 RESID 75 (E): CB 29.591 29.591 33.203 -3.612 RESID 75 (E): H 8.397 8.397 8.766 -0.369 N HA C CA CB H RESID 8 (K): 4.721 -0.255 -0.136 -0.234 -0.379 0.043 RESID 9 (T): 4.100 0.816 -0.246 -0.659 1.327 0.195 RESID 10 (Q): 4.912 ----- 0.242 -1.457 2.847 0.957 RESID 11 (Q): -5.221 0.752 1.438 -1.661 0.923 -0.198 RESID 12 (M): -6.735 ----- -0.177 0.050 0.576 0.350 RESID 13 (Q): -2.268 ----- 0.689 0.077 -0.251 0.005 RESID 14 (V): 4.713 ----- 1.222 -0.097 -2.878 0.427 RESID 15 (G): 5.479 ----- 0.049 -0.002 ----- 0.703 RESID 16 (G): -5.697 ----- 1.060 0.184 ----- -0.039 RESID 17 (M): 0.373 ----- 0.445 0.343 1.912 0.350 RESID 18 (R): 10.760 ----- -1.496 0.736 2.984 2.785 RESID 19 (C): -4.209 ----- ----- -4.784 2.273 0.707 RESID 20 (A): ----- ----- ----- -0.279 -1.444 ----- RESID 21 (A): -4.885 -0.191 3.571 1.874 0.758 ----- RESID 22 (C): 1.015 -0.861 2.374 6.144 -0.172 -0.560 RESID 23 (A): -5.833 -0.381 0.879 0.074 0.950 -2.200 RESID 24 (S): -0.628 -0.106 0.015 -0.221 0.264 -0.811 RESID 25 (S): -2.162 -0.738 1.343 0.607 -0.152 0.180 RESID 26 (I): -1.205 -0.452 -0.375 0.990 0.050 0.052 RESID 27 (E): -1.681 -0.600 0.334 2.033 0.187 -0.237 RESID 28 (R): -3.290 -0.288 2.773 1.303 0.174 0.167 RESID 29 (A): -3.517 -0.459 2.814 1.421 -1.111 -0.324 RESID 30 (L): -3.183 -0.131 1.437 0.420 -0.473 -0.220 RESID 31 (E): 0.639 -0.644 0.642 1.930 -1.183 -0.204 RESID 32 (R): -4.904 -0.004 -0.628 -1.104 -0.050 -0.904 RESID 33 (L): 2.476 0.011 -0.269 -0.739 -0.527 0.024 RESID 34 (K): 5.574 -0.397 -1.820 1.662 -1.192 -0.087 RESID 35 (G): 2.782 ----- 0.614 -0.673 ----- -0.334 RESID 36 (V): 4.324 -0.266 0.285 0.581 -0.934 0.108 RESID 37 (A): 4.029 -0.282 1.039 0.948 -1.155 0.152 RESID 38 (E): -4.978 -0.002 -0.298 -1.585 1.915 -0.146 RESID 39 (A): -1.869 -0.108 -0.652 0.032 1.048 0.489 RESID 40 (S): -2.225 -0.075 0.190 -1.942 -1.421 -0.562 RESID 41 (V): 3.273 ----- -1.224 -2.265 1.764 0.585 RESID 42 (T): -1.395 -0.201 0.075 -0.644 -0.018 -0.280 RESID 43 (V): 0.558 -0.374 -0.525 -1.876 0.277 0.047 RESID 44 (A): -0.306 -0.172 1.024 1.152 0.354 0.211 RESID 45 (T): 27.794 -0.061 0.692 -1.740 -0.512 -0.714 RESID 46 (G): -1.428 ----- -0.905 0.937 ----- -0.709 RESID 47 (R): 1.431 ----- 1.543 2.103 -1.755 -0.076 RESID 48 (L): 8.606 -0.137 -0.785 -0.267 -1.198 0.238 RESID 49 (T): 4.353 -0.327 0.726 -0.190 -1.135 0.658 RESID 50 (V): -1.193 0.557 -1.056 -1.382 -0.036 -0.168 RESID 51 (T): -0.592 0.589 0.922 -0.623 0.726 0.228 RESID 52 (Y): 1.743 0.290 -1.505 -0.262 0.548 1.122 RESID 53 (D): -2.858 -0.334 ----- -0.373 -0.983 0.214 RESID 54 (P): ----- 0.324 1.568 -0.800 0.272 ----- RESID 55 (K): -0.487 -0.419 -0.155 1.147 -1.183 0.042 RESID 56 (Q): -3.091 0.013 -1.720 -1.185 3.510 -0.721 RESID 57 (V): 7.407 -0.098 -2.922 0.077 -0.784 0.032 RESID 58 (S): 2.394 ----- -0.086 -1.800 0.349 -0.619 RESID 59 (E): -0.618 -0.526 0.227 1.030 0.501 0.121 RESID 60 (I): -2.501 0.131 -0.755 -0.835 -0.187 0.195 RESID 61 (T): 5.764 -0.334 1.282 -0.368 -0.540 -0.298 RESID 62 (I): -0.152 -1.033 0.397 3.691 0.214 -0.205 RESID 63 (Q): -4.376 -0.182 1.235 -0.382 -0.967 -0.842 RESID 64 (E): 2.257 -0.258 2.210 1.335 0.292 0.933 RESID 65 (R): 0.033 -0.325 0.380 0.490 -2.311 0.416 RESID 66 (I): -2.701 -0.200 0.773 -0.644 -0.256 -0.932 RESID 67 (A): 0.613 0.077 2.578 -0.363 -0.742 -0.099 RESID 68 (A): -0.555 -0.154 0.852 0.194 -0.120 0.563 RESID 69 (L): -0.949 0.061 -0.288 -0.196 1.495 -0.868 RESID 70 (G): -1.225 ----- -1.161 -0.818 ----- 0.212 RESID 71 (Y): -1.077 ----- -1.632 0.547 -0.218 -0.468 RESID 72 (T): -2.012 ----- 0.762 -0.611 -0.095 -0.263 RESID 73 (L): 5.666 -0.461 -0.750 -0.124 -2.774 -0.108 RESID 74 (A): 4.007 -0.382 2.016 2.752 -3.997 -0.616 RESID 75 (E): -1.830 -0.387 ----- 1.690 -3.612 -0.369 DATA CS_STAT_INFO N RMS: 5.074 ppm Count: 67 Average Difference: -0.647 +/- 5.070 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 51 Average Difference: 0.191 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.284 ppm Count: 65 Average Difference: -0.347 +/- 1.245 ppm DATA CS_STAT_INFO CA RMS: 1.494 ppm Count: 69 Average Difference: -0.073 +/- 1.503 ppm DATA CS_STAT_INFO CB RMS: 1.442 ppm Count: 64 Average Difference: 0.168 +/- 1.444 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 66 Average Difference: 0.031 +/- 0.644 ppm