For BMRB entry 18864: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.470 4.470 4.454 0.016 RESID 2 (P): CA 63.246 63.246 62.587 0.659 RESID 2 (P): CB 32.388 32.388 32.417 -0.029 RESID 3 (M): HA 4.476 4.476 3.895 0.581 RESID 3 (M): CA 56.002 56.002 57.208 -1.206 RESID 3 (M): CB 32.025 32.025 31.270 0.755 RESID 4 (G): CA 45.433 45.433 45.084 0.349 RESID 5 (S): HA 4.427 4.427 4.534 -0.107 RESID 5 (S): CA 58.631 58.631 58.193 0.438 RESID 5 (S): CB 64.117 64.117 64.371 -0.254 RESID 7 (A): HA 4.425 4.425 4.625 -0.200 RESID 7 (A): CA 52.645 52.645 51.262 1.383 RESID 7 (A): CB 19.616 19.616 17.741 1.875 RESID 8 (D): N 119.103 119.103 119.101 0.002 RESID 8 (D): HA 4.621 4.621 4.618 0.003 RESID 8 (D): CA 55.170 55.170 54.967 0.203 RESID 8 (D): CB 41.375 41.375 41.536 -0.161 RESID 8 (D): H 8.353 8.353 7.925 0.428 RESID 9 (K): N 117.781 117.781 118.749 -0.968 RESID 9 (K): HA 4.966 4.966 4.934 0.032 RESID 9 (K): CA 55.367 55.367 54.861 0.506 RESID 9 (K): CB 36.080 36.080 35.770 0.310 RESID 9 (K): H 7.858 7.858 7.479 0.379 RESID 10 (I): N 114.675 114.675 121.244 -6.569 RESID 10 (I): HA 4.514 4.514 3.966 0.548 RESID 10 (I): CA 59.560 59.560 59.693 -0.133 RESID 10 (I): CB 42.395 42.395 39.415 2.980 RESID 10 (I): H 8.254 8.254 8.428 -0.174 RESID 11 (K): N 121.626 121.626 127.243 -5.617 RESID 11 (K): HA 4.791 4.791 4.208 0.583 RESID 11 (K): CA 53.911 53.911 55.989 -2.078 RESID 11 (K): CB 33.603 33.603 31.456 2.147 RESID 11 (K): H 7.974 7.974 8.457 -0.483 RESID 12 (C): N 118.054 118.054 123.255 -5.201 RESID 12 (C): HA 5.638 5.638 5.026 0.612 RESID 12 (C): CA 56.658 56.658 56.316 0.341 RESID 12 (C): CB 33.625 33.625 30.951 2.674 RESID 12 (C): H 7.256 7.256 9.264 -2.008 RESID 13 (S): N 117.042 117.042 116.298 0.744 RESID 13 (S): HA 5.625 5.625 5.812 -0.187 RESID 13 (S): CA 56.017 56.017 57.406 -1.389 RESID 13 (S): CB 66.920 66.920 65.668 1.252 RESID 13 (S): H 9.186 9.186 9.152 0.034 RESID 14 (H): N 119.162 119.162 119.913 -0.751 RESID 14 (H): HA 6.410 6.410 6.145 0.265 RESID 14 (H): CA 54.594 54.594 54.670 -0.076 RESID 14 (H): CB 37.623 37.623 34.193 3.430 RESID 14 (H): H 9.902 9.902 9.667 0.235 RESID 15 (I): N 121.809 121.809 121.034 0.775 RESID 15 (I): HA 3.437 3.437 4.089 -0.652 RESID 15 (I): CA 61.876 61.876 60.232 1.644 RESID 15 (I): CB 41.793 41.793 40.730 1.063 RESID 15 (I): H 8.913 8.913 9.166 -0.253 RESID 16 (L): N 129.008 129.008 129.793 -0.785 RESID 16 (L): HA 5.018 5.018 5.271 -0.253 RESID 16 (L): CA 52.663 52.663 53.140 -0.477 RESID 16 (L): CB 45.016 45.016 44.633 0.383 RESID 16 (L): H 7.632 7.632 9.115 -1.483 RESID 17 (V): N 117.991 117.991 120.483 -2.492 RESID 17 (V): HA 4.959 4.959 4.632 0.327 RESID 17 (V): CA 58.841 58.841 59.211 -0.370 RESID 17 (V): CB 34.789 34.789 35.320 -0.531 RESID 17 (V): H 9.025 9.025 9.285 -0.260 RESID 18 (K): N 119.296 119.296 121.897 -2.601 RESID 18 (K): HA 4.401 4.401 4.196 0.205 RESID 18 (K): CA 59.373 59.373 59.389 -0.015 RESID 18 (K): CB 34.310 34.310 32.927 1.383 RESID 18 (K): H 8.781 8.781 8.621 0.160 RESID 19 (K): N 114.107 114.107 118.743 -4.636 RESID 19 (K): HA 4.835 4.835 4.472 0.363 RESID 19 (K): CA 54.725 54.725 54.782 -0.057 RESID 19 (K): CB 35.804 35.804 33.807 1.997 RESID 19 (K): H 8.023 8.023 8.717 -0.694 RESID 20 (Q): N 125.662 125.662 121.918 3.744 RESID 20 (Q): HA 4.854 4.854 3.506 1.348 RESID 20 (Q): CA 59.435 59.435 59.682 -0.247 RESID 20 (Q): CB 27.969 27.969 28.060 -0.091 RESID 20 (Q): H 8.795 8.795 8.616 0.179 RESID 21 (G): CA 46.997 46.997 47.049 -0.052 RESID 22 (E): N 119.712 119.712 122.438 -2.726 RESID 22 (E): HA 4.115 4.115 3.981 0.134 RESID 22 (E): CA 58.122 58.122 59.108 -0.986 RESID 22 (E): CB 29.716 29.716 29.306 0.410 RESID 22 (E): H 6.765 6.765 7.411 -0.646 RESID 23 (A): N 124.106 124.106 123.224 0.882 RESID 23 (A): HA 3.768 3.768 4.005 -0.237 RESID 23 (A): CA 54.905 54.905 55.412 -0.507 RESID 23 (A): CB 17.803 17.803 18.424 -0.621 RESID 23 (A): H 7.461 7.461 7.951 -0.490 RESID 24 (L): N 118.772 118.772 119.846 -1.074 RESID 24 (L): HA 4.179 4.179 4.386 -0.206 RESID 24 (L): CA 57.837 57.837 57.401 0.436 RESID 24 (L): CB 41.204 41.204 40.522 0.682 RESID 24 (L): H 7.989 7.989 8.610 -0.621 RESID 25 (A): N 121.590 121.590 123.038 -1.448 RESID 25 (A): HA 4.196 4.196 3.997 0.199 RESID 25 (A): CA 55.196 55.196 55.214 -0.018 RESID 25 (A): CB 17.897 17.897 18.436 -0.539 RESID 25 (A): H 7.472 7.472 8.518 -1.046 RESID 26 (V): N 118.603 118.603 115.770 2.833 RESID 26 (V): HA 3.270 3.270 3.509 -0.239 RESID 26 (V): CA 67.307 67.307 66.005 1.302 RESID 26 (V): CB 31.412 31.412 30.872 0.540 RESID 26 (V): H 7.633 7.633 8.030 -0.397 RESID 27 (Q): N 117.799 117.799 120.553 -2.754 RESID 27 (Q): HA 3.956 3.956 3.997 -0.041 RESID 27 (Q): CA 60.299 60.299 59.618 0.681 RESID 27 (Q): CB 29.820 29.820 28.400 1.420 RESID 27 (Q): H 8.000 8.000 8.329 -0.329 RESID 28 (E): N 118.775 118.775 120.275 -1.500 RESID 28 (E): HA 4.017 4.017 4.062 -0.045 RESID 28 (E): CA 59.575 59.575 59.262 0.313 RESID 28 (E): CB 29.610 29.610 29.440 0.170 RESID 28 (E): H 8.107 8.107 8.922 -0.815 RESID 29 (R): N 121.360 121.360 121.038 0.322 RESID 29 (R): HA 4.126 4.126 4.103 0.023 RESID 29 (R): CA 60.074 60.074 59.017 1.058 RESID 29 (R): CB 31.381 31.381 30.273 1.108 RESID 29 (R): H 8.084 8.084 8.382 -0.298 RESID 30 (L): N 120.289 120.289 119.309 0.980 RESID 30 (L): HA 4.335 4.335 4.208 0.127 RESID 30 (L): CA 57.672 57.672 57.649 0.023 RESID 30 (L): CB 41.740 41.740 41.034 0.706 RESID 30 (L): H 8.379 8.379 8.821 -0.442 RESID 31 (K): N 122.554 122.554 119.209 3.345 RESID 31 (K): HA 4.053 4.053 4.065 -0.012 RESID 31 (K): CA 59.429 59.429 58.201 1.228 RESID 31 (K): CB 32.319 32.319 31.684 0.635 RESID 31 (K): H 8.280 8.280 7.474 0.806 RESID 32 (A): N 119.271 119.271 118.503 0.768 RESID 32 (A): HA 4.378 4.378 4.239 0.139 RESID 32 (A): CA 52.576 52.576 52.577 -0.001 RESID 32 (A): CB 18.821 18.821 19.021 -0.200 RESID 32 (A): H 7.557 7.557 7.968 -0.411 RESID 33 (G): N 105.104 105.104 106.205 -1.101 RESID 33 (G): CA 44.745 44.745 44.892 -0.147 RESID 33 (G): H 7.758 7.758 7.845 -0.087 RESID 34 (E): N 121.024 121.024 119.202 1.822 RESID 34 (E): HA 4.279 4.279 4.384 -0.105 RESID 34 (E): CA 58.172 58.172 55.689 2.483 RESID 34 (E): CB 30.736 30.736 30.684 0.052 RESID 34 (E): H 7.871 7.871 7.903 -0.032 RESID 35 (K): N 121.214 121.214 121.700 -0.486 RESID 35 (K): HA 4.265 4.265 4.283 -0.018 RESID 35 (K): CA 56.317 56.317 56.700 -0.383 RESID 35 (K): CB 33.062 33.062 33.089 -0.027 RESID 35 (K): H 8.776 8.776 8.527 0.249 RESID 36 (F): N 125.726 125.726 127.432 -1.706 RESID 36 (F): HA 3.643 3.643 4.203 -0.560 RESID 36 (F): CA 62.830 62.830 61.745 1.085 RESID 36 (F): CB 40.295 40.295 39.050 1.246 RESID 36 (F): H 8.972 8.972 8.940 0.032 RESID 37 (G): N 103.959 103.959 105.988 -2.029 RESID 37 (G): CA 47.345 47.345 46.999 0.346 RESID 37 (G): H 9.123 9.123 8.825 0.298 RESID 38 (K): N 120.432 120.432 122.340 -1.908 RESID 38 (K): HA 4.058 4.058 4.003 0.055 RESID 38 (K): CA 59.029 59.029 59.310 -0.281 RESID 38 (K): CB 32.655 32.655 32.317 0.338 RESID 38 (K): H 6.683 6.683 7.232 -0.549 RESID 39 (L): N 119.598 119.598 119.332 0.266 RESID 39 (L): HA 3.907 3.907 4.097 -0.190 RESID 39 (L): CA 57.614 57.614 57.477 0.137 RESID 39 (L): CB 41.744 41.744 40.420 1.324 RESID 39 (L): H 7.754 7.754 7.969 -0.215 RESID 40 (A): N 121.385 121.385 122.408 -1.023 RESID 40 (A): HA 3.772 3.772 3.873 -0.101 RESID 40 (A): CA 55.875 55.875 54.936 0.939 RESID 40 (A): CB 17.185 17.185 18.267 -1.082 RESID 40 (A): H 8.437 8.437 8.227 0.210 RESID 41 (K): N 116.991 116.991 116.782 0.209 RESID 41 (K): HA 3.922 3.922 4.101 -0.179 RESID 41 (K): CA 59.759 59.759 58.441 1.318 RESID 41 (K): CB 32.611 32.611 32.523 0.088 RESID 41 (K): H 7.681 7.681 8.187 -0.506 RESID 42 (E): N 117.121 117.121 117.967 -0.846 RESID 42 (E): HA 4.028 4.028 4.179 -0.151 RESID 42 (E): CA 59.060 59.060 58.181 0.879 RESID 42 (E): CB 31.495 31.495 30.267 1.228 RESID 42 (E): H 7.796 7.796 7.948 -0.152 RESID 43 (L): N 112.754 112.754 118.364 -5.610 RESID 43 (L): HA 4.539 4.539 4.300 0.239 RESID 43 (L): CA 55.177 55.177 55.627 -0.451 RESID 43 (L): CB 45.062 45.062 43.401 1.661 RESID 43 (L): H 8.305 8.305 8.241 0.064 RESID 44 (S): N 110.514 110.514 113.412 -2.898 RESID 44 (S): HA 4.707 4.707 4.367 0.340 RESID 44 (S): CA 57.490 57.490 59.047 -1.558 RESID 44 (S): CB 65.461 65.461 63.878 1.583 RESID 44 (S): H 8.255 8.255 7.376 0.879 RESID 45 (I): N 120.438 120.438 118.042 2.396 RESID 45 (I): HA 4.419 4.419 4.287 0.132 RESID 45 (I): CA 61.859 61.859 60.217 1.642 RESID 45 (I): CB 37.129 37.129 38.055 -0.926 RESID 45 (I): H 9.238 9.238 8.891 0.347 RESID 46 (D): N 120.068 120.068 123.005 -2.937 RESID 46 (D): HA 4.378 4.378 4.617 -0.239 RESID 46 (D): CA 52.752 52.752 53.199 -0.447 RESID 46 (D): CB 40.416 40.416 40.653 -0.237 RESID 46 (D): H 7.488 7.488 7.399 0.089 RESID 47 (G): N 114.910 114.910 113.890 1.020 RESID 47 (G): CA 47.318 47.318 47.119 0.199 RESID 47 (G): H 8.562 8.562 8.048 0.514 RESID 48 (G): N 106.725 106.725 109.998 -3.273 RESID 48 (G): CA 46.626 46.626 47.071 -0.445 RESID 48 (G): H 8.328 8.328 8.350 -0.022 RESID 49 (S): N 110.646 110.646 118.560 -7.914 RESID 49 (S): HA 4.560 4.560 4.204 0.356 RESID 49 (S): CA 59.559 59.559 61.611 -2.052 RESID 49 (S): CB 65.469 65.469 63.182 2.287 RESID 49 (S): H 7.255 7.255 8.408 -1.153 RESID 50 (A): N 130.821 130.821 126.450 4.371 RESID 50 (A): HA 3.826 3.826 3.956 -0.130 RESID 50 (A): CA 56.870 56.870 55.333 1.537 RESID 50 (A): CB 19.385 19.385 18.072 1.313 RESID 50 (A): H 8.571 8.571 8.674 -0.103 RESID 51 (K): N 110.700 110.700 117.472 -6.772 RESID 51 (K): HA 4.237 4.237 4.086 0.151 RESID 51 (K): CA 57.587 57.587 58.711 -1.124 RESID 51 (K): CB 32.118 32.118 32.144 -0.026 RESID 51 (K): H 7.761 7.761 8.677 -0.916 RESID 52 (R): N 120.280 120.280 118.537 1.743 RESID 52 (R): HA 4.787 4.787 4.432 0.355 RESID 52 (R): CA 54.202 54.202 55.742 -1.540 RESID 52 (R): CB 29.504 29.504 29.902 -0.398 RESID 52 (R): H 7.650 7.650 7.608 0.042 RESID 53 (D): N 117.809 117.809 118.025 -0.216 RESID 53 (D): HA 4.401 4.401 4.361 0.040 RESID 53 (D): CA 56.347 56.347 55.733 0.614 RESID 53 (D): CB 38.622 38.622 38.911 -0.289 RESID 53 (D): H 8.157 8.157 8.454 -0.297 RESID 54 (G): N 104.041 104.041 104.319 -0.278 RESID 54 (G): CA 45.628 45.628 46.209 -0.581 RESID 54 (G): H 8.279 8.279 9.120 -0.841 RESID 55 (S): N 113.436 113.436 118.865 -5.429 RESID 55 (S): HA 4.578 4.578 4.479 0.099 RESID 55 (S): CA 59.851 59.851 58.534 1.317 RESID 55 (S): CB 64.102 64.102 62.132 1.970 RESID 55 (S): H 7.524 7.524 8.298 -0.774 RESID 56 (L): N 126.328 126.328 125.024 1.304 RESID 56 (L): HA 4.491 4.491 3.988 0.503 RESID 56 (L): CA 54.138 54.138 56.752 -2.614 RESID 56 (L): CB 43.260 43.260 42.212 1.048 RESID 56 (L): H 8.818 8.818 8.213 0.605 RESID 57 (G): N 107.077 107.077 104.340 2.737 RESID 57 (G): CA 45.195 45.195 45.199 -0.004 RESID 57 (G): H 8.072 8.072 8.088 -0.016 RESID 58 (Y): N 115.734 115.734 122.495 -6.761 RESID 58 (Y): HA 5.191 5.191 4.749 0.442 RESID 58 (Y): CA 57.850 57.850 58.309 -0.459 RESID 58 (Y): CB 40.674 40.674 39.097 1.577 RESID 58 (Y): H 8.348 8.348 8.482 -0.134 RESID 59 (F): N 118.174 118.174 119.142 -0.968 RESID 59 (F): HA 5.037 5.037 4.940 0.097 RESID 59 (F): CA 56.315 56.315 56.102 0.213 RESID 59 (F): CB 41.590 41.590 41.759 -0.169 RESID 59 (F): H 9.136 9.136 7.987 1.149 RESID 60 (G): N 106.839 106.839 108.396 -1.557 RESID 60 (G): CA 43.161 43.161 43.994 -0.833 RESID 60 (G): H 8.594 8.594 8.627 -0.033 RESID 61 (R): N 119.161 119.161 118.928 0.233 RESID 61 (R): HA 4.003 4.003 4.359 -0.356 RESID 61 (R): CA 57.419 57.419 56.774 0.645 RESID 61 (R): CB 30.298 30.298 31.082 -0.784 RESID 61 (R): H 8.833 8.833 8.616 0.217 RESID 62 (G): N 112.714 112.714 112.680 0.034 RESID 62 (G): CA 45.501 45.501 46.151 -0.650 RESID 62 (G): H 10.418 10.418 8.978 1.440 RESID 63 (K): N 120.687 120.687 118.830 1.857 RESID 63 (K): HA 4.386 4.386 4.610 -0.224 RESID 63 (K): CA 57.120 57.120 56.471 0.649 RESID 63 (K): CB 34.862 34.862 35.020 -0.158 RESID 63 (K): H 7.706 7.706 9.780 -2.074 RESID 64 (M): N 117.704 117.704 119.524 -1.820 RESID 64 (M): HA 4.608 4.608 4.575 0.033 RESID 64 (M): CA 51.959 51.959 54.158 -2.199 RESID 64 (M): CB 33.012 33.012 35.357 -2.345 RESID 64 (M): H 9.046 9.046 9.002 0.044 RESID 65 (V): N 113.540 113.540 119.425 -5.885 RESID 65 (V): HA 4.213 4.213 3.943 0.270 RESID 65 (V): CA 62.340 62.340 62.477 -0.137 RESID 65 (V): CB 32.801 32.801 32.212 0.589 RESID 65 (V): H 8.043 8.043 8.256 -0.213 RESID 66 (K): N 124.592 124.592 128.967 -4.375 RESID 66 (K): HA 4.203 4.203 4.155 0.048 RESID 66 (K): CA 61.422 61.422 61.267 0.156 RESID 66 (K): CB 30.433 30.433 30.621 -0.188 RESID 66 (K): H 8.877 8.877 9.001 -0.124 RESID 67 (P): HA 4.451 4.451 4.265 0.186 RESID 67 (P): CA 66.049 66.049 65.743 0.306 RESID 67 (P): CB 31.251 31.251 31.245 0.006 RESID 68 (F): N 115.149 115.149 120.123 -4.974 RESID 68 (F): HA 3.687 3.687 4.036 -0.349 RESID 68 (F): CA 60.756 60.756 61.850 -1.094 RESID 68 (F): CB 40.182 40.182 39.014 1.168 RESID 68 (F): H 6.997 6.997 7.971 -0.974 RESID 69 (E): N 119.933 119.933 119.332 0.601 RESID 69 (E): HA 3.996 3.996 3.966 0.030 RESID 69 (E): CA 60.964 60.964 60.129 0.835 RESID 69 (E): CB 30.925 30.925 29.641 1.284 RESID 69 (E): H 8.562 8.562 8.511 0.051 RESID 70 (D): N 116.956 116.956 120.588 -3.632 RESID 70 (D): HA 4.385 4.385 4.541 -0.156 RESID 70 (D): CA 57.173 57.173 57.834 -0.661 RESID 70 (D): CB 40.188 40.188 40.823 -0.635 RESID 70 (D): H 9.074 9.074 8.675 0.399 RESID 71 (A): N 117.745 117.745 121.506 -3.761 RESID 71 (A): HA 4.172 4.172 4.056 0.116 RESID 71 (A): CA 54.315 54.315 55.133 -0.818 RESID 71 (A): CB 20.502 20.502 18.099 2.403 RESID 71 (A): H 6.888 6.888 8.087 -1.199 RESID 72 (A): N 120.783 120.783 122.055 -1.272 RESID 72 (A): HA 3.746 3.746 3.814 -0.068 RESID 72 (A): CA 55.393 55.393 54.848 0.545 RESID 72 (A): CB 19.084 19.084 18.541 0.543 RESID 72 (A): H 8.860 8.860 7.779 1.081 RESID 73 (F): N 110.353 110.353 116.413 -6.060 RESID 73 (F): HA 4.021 4.021 4.182 -0.161 RESID 73 (F): CA 61.566 61.566 61.735 -0.169 RESID 73 (F): CB 38.327 38.327 38.762 -0.435 RESID 73 (F): H 8.275 8.275 8.389 -0.114 RESID 74 (R): N 116.189 116.189 120.578 -4.389 RESID 74 (R): HA 4.474 4.474 4.165 0.309 RESID 74 (R): CA 56.367 56.367 59.343 -2.976 RESID 74 (R): CB 31.700 31.700 30.633 1.067 RESID 74 (R): H 7.047 7.047 8.460 -1.413 RESID 75 (L): N 119.425 119.425 118.857 0.568 RESID 75 (L): HA 4.279 4.279 4.562 -0.283 RESID 75 (L): CA 55.001 55.001 53.696 1.306 RESID 75 (L): CB 43.145 43.145 40.837 2.308 RESID 75 (L): H 7.033 7.033 8.270 -1.237 RESID 76 (Q): N 121.205 121.205 119.975 1.230 RESID 76 (Q): HA 4.407 4.407 3.882 0.525 RESID 76 (Q): CA 54.459 54.459 58.906 -4.447 RESID 76 (Q): CB 29.620 29.620 28.312 1.308 RESID 76 (Q): H 9.087 9.087 7.743 1.344 RESID 77 (V): N 121.809 121.809 115.454 6.355 RESID 77 (V): HA 4.403 4.403 3.762 0.641 RESID 77 (V): CA 67.583 67.583 65.223 2.360 RESID 77 (V): CB 28.616 28.616 31.259 -2.643 RESID 77 (V): H 8.901 8.901 7.750 1.151 RESID 78 (G): N 117.559 117.559 106.309 11.250 RESID 78 (G): CA 45.133 45.133 44.481 0.652 RESID 78 (G): H 9.049 9.049 8.086 0.963 RESID 79 (E): N 122.304 122.304 120.471 1.833 RESID 79 (E): HA 4.267 4.267 4.304 -0.037 RESID 79 (E): CA 56.547 56.547 56.225 0.322 RESID 79 (E): CB 32.290 32.290 30.988 1.302 RESID 79 (E): H 8.093 8.093 7.891 0.202 RESID 80 (V): N 122.253 122.253 123.495 -1.242 RESID 80 (V): HA 5.046 5.046 4.145 0.901 RESID 80 (V): CA 60.322 60.322 62.785 -2.463 RESID 80 (V): CB 33.557 33.557 31.977 1.580 RESID 80 (V): H 8.133 8.133 8.335 -0.202 RESID 81 (S): N 125.484 125.484 123.867 1.617 RESID 81 (S): HA 4.346 4.346 4.506 -0.160 RESID 81 (S): CA 59.316 59.316 57.598 1.718 RESID 81 (S): CB 65.988 65.988 64.249 1.739 RESID 81 (S): H 9.927 9.927 8.738 1.189 RESID 82 (E): N 116.381 116.381 121.196 -4.815 RESID 82 (E): HA 4.623 4.623 4.466 0.157 RESID 82 (E): CA 55.651 55.651 55.165 0.486 RESID 82 (E): CB 28.330 28.330 29.226 -0.896 RESID 82 (E): H 7.986 7.986 8.567 -0.581 RESID 83 (P): HA 4.733 4.733 4.516 0.217 RESID 83 (P): CA 63.682 63.682 63.480 0.202 RESID 83 (P): CB 31.442 31.442 31.900 -0.458 RESID 84 (V): N 127.594 127.594 126.690 0.904 RESID 84 (V): HA 4.361 4.361 4.350 0.011 RESID 84 (V): CA 61.251 61.251 60.390 0.861 RESID 84 (V): CB 35.610 35.610 32.953 2.657 RESID 84 (V): H 9.630 9.630 9.380 0.250 RESID 85 (K): N 130.184 130.184 130.351 -0.167 RESID 85 (K): HA 4.280 4.280 4.614 -0.334 RESID 85 (K): CA 56.161 56.161 56.086 0.076 RESID 85 (K): CB 33.684 33.684 33.471 0.213 RESID 85 (K): H 8.827 8.827 8.777 0.050 RESID 86 (S): N 125.071 125.071 120.710 4.361 RESID 86 (S): HA 4.925 4.925 4.837 0.088 RESID 86 (S): CA 56.939 56.939 56.812 0.127 RESID 86 (S): CB 67.836 67.836 66.269 1.567 RESID 86 (S): H 9.594 9.594 9.015 0.579 RESID 87 (E): N 118.510 118.510 119.140 -0.630 RESID 87 (E): HA 4.120 4.120 4.028 0.092 RESID 87 (E): CA 58.085 58.085 58.187 -0.102 RESID 87 (E): CB 29.380 29.380 29.152 0.228 RESID 87 (E): H 9.615 9.615 8.922 0.693 RESID 88 (F): N 118.385 118.385 118.897 -0.512 RESID 88 (F): HA 4.539 4.539 4.316 0.223 RESID 88 (F): CA 58.501 58.501 59.580 -1.079 RESID 88 (F): CB 40.159 40.159 39.728 0.431 RESID 88 (F): H 8.817 8.817 7.394 1.423 RESID 89 (G): N 107.269 107.269 103.906 3.363 RESID 89 (G): CA 45.088 45.088 44.948 0.140 RESID 89 (G): H 7.405 7.405 7.745 -0.340 RESID 90 (Y): N 119.181 119.181 120.926 -1.745 RESID 90 (Y): HA 5.080 5.080 5.586 -0.506 RESID 90 (Y): CA 57.336 57.336 57.249 0.086 RESID 90 (Y): CB 41.829 41.829 41.188 0.641 RESID 90 (Y): H 9.119 9.119 8.604 0.515 RESID 91 (H): N 120.399 120.399 120.984 -0.585 RESID 91 (H): HA 5.557 5.557 5.681 -0.124 RESID 91 (H): CA 54.446 54.446 54.084 0.362 RESID 91 (H): CB 31.297 31.297 33.803 -2.506 RESID 91 (H): H 9.879 9.879 9.756 0.123 RESID 92 (V): N 122.606 122.606 122.491 0.115 RESID 92 (V): HA 3.987 3.987 4.373 -0.386 RESID 92 (V): CA 63.928 63.928 62.107 1.821 RESID 92 (V): CB 33.222 33.222 33.841 -0.619 RESID 92 (V): H 9.102 9.102 9.290 -0.188 RESID 93 (I): N 128.087 128.087 127.608 0.479 RESID 93 (I): HA 4.779 4.779 5.133 -0.354 RESID 93 (I): CA 60.936 60.936 59.850 1.085 RESID 93 (I): CB 41.772 41.772 40.307 1.465 RESID 93 (I): H 8.623 8.623 9.574 -0.951 RESID 94 (K): N 125.877 125.877 127.059 -1.182 RESID 94 (K): HA 5.311 5.311 4.659 0.652 RESID 94 (K): CA 54.233 54.233 53.342 0.891 RESID 94 (K): CB 36.488 36.488 36.442 0.046 RESID 94 (K): H 8.881 8.881 9.134 -0.253 RESID 95 (R): N 126.274 126.274 123.701 2.573 RESID 95 (R): HA 5.023 5.023 4.160 0.863 RESID 95 (R): CA 56.014 56.014 56.651 -0.637 RESID 95 (R): CB 29.757 29.757 30.730 -0.973 RESID 95 (R): H 7.955 7.955 8.480 -0.525 RESID 96 (L): N 129.551 129.551 127.325 2.226 RESID 96 (L): HA 4.587 4.587 4.445 0.142 RESID 96 (L): CA 54.521 54.521 53.825 0.696 RESID 96 (L): CB 44.384 44.384 44.633 -0.249 RESID 96 (L): H 9.017 9.017 8.366 0.651 N HA C CA CB H RESID 3 (M): ----- 0.581 ----- -1.206 0.755 ----- RESID 4 (G): ----- ----- ----- 0.349 ----- ----- RESID 5 (S): ----- -0.107 ----- 0.438 -0.254 ----- RESID 7 (A): ----- -0.200 ----- 1.383 1.875 ----- RESID 8 (D): 0.002 0.003 ----- 0.203 -0.161 0.428 RESID 9 (K): -0.968 0.032 ----- 0.506 0.310 0.379 RESID 10 (I): -6.569 0.548 ----- -0.133 2.980 -0.174 RESID 11 (K): -5.617 0.583 ----- -2.078 2.147 -0.483 RESID 12 (C): -5.201 0.612 ----- 0.341 2.674 -2.008 RESID 13 (S): 0.744 -0.187 ----- -1.389 1.252 0.034 RESID 14 (H): -0.751 0.265 ----- -0.076 3.430 0.235 RESID 15 (I): 0.775 -0.652 ----- 1.644 1.063 -0.253 RESID 16 (L): -0.785 -0.253 ----- -0.477 0.383 -1.483 RESID 17 (V): -2.492 0.327 ----- -0.370 -0.531 -0.260 RESID 18 (K): -2.601 0.205 ----- -0.015 1.383 0.160 RESID 19 (K): -4.636 0.363 ----- -0.057 1.997 -0.694 RESID 20 (Q): 3.744 1.348 ----- -0.247 -0.091 0.179 RESID 21 (G): ----- ----- ----- -0.052 ----- ----- RESID 22 (E): -2.726 0.134 ----- -0.986 0.410 -0.646 RESID 23 (A): 0.882 -0.237 ----- -0.507 -0.621 -0.490 RESID 24 (L): -1.074 -0.206 ----- 0.436 0.682 -0.621 RESID 25 (A): -1.448 0.199 ----- -0.018 -0.539 -1.046 RESID 26 (V): 2.833 -0.239 ----- 1.302 0.540 -0.397 RESID 27 (Q): -2.754 -0.041 ----- 0.681 1.420 -0.329 RESID 28 (E): -1.500 -0.045 ----- 0.313 0.170 -0.815 RESID 29 (R): 0.322 0.023 ----- 1.058 1.108 -0.298 RESID 30 (L): 0.980 0.127 ----- 0.023 0.706 -0.442 RESID 31 (K): 3.345 -0.012 ----- 1.228 0.635 0.806 RESID 32 (A): 0.768 0.139 ----- -0.001 -0.200 -0.411 RESID 33 (G): -1.101 ----- ----- -0.147 ----- -0.087 RESID 34 (E): 1.822 -0.105 ----- 2.483 0.052 -0.032 RESID 35 (K): -0.486 -0.018 ----- -0.383 -0.027 0.249 RESID 36 (F): -1.706 -0.560 ----- 1.085 1.246 0.032 RESID 37 (G): -2.029 ----- ----- 0.346 ----- 0.298 RESID 38 (K): -1.908 0.055 ----- -0.281 0.338 -0.549 RESID 39 (L): 0.266 -0.190 ----- 0.137 1.324 -0.215 RESID 40 (A): -1.023 -0.101 ----- 0.939 -1.082 0.210 RESID 41 (K): 0.209 -0.179 ----- 1.318 0.088 -0.506 RESID 42 (E): -0.846 -0.151 ----- 0.879 1.228 -0.152 RESID 43 (L): -5.610 0.239 ----- -0.451 1.661 0.064 RESID 44 (S): -2.898 0.340 ----- -1.558 1.583 0.879 RESID 45 (I): 2.396 0.132 ----- 1.642 -0.926 0.347 RESID 46 (D): -2.937 -0.239 ----- -0.447 -0.237 0.089 RESID 47 (G): 1.020 ----- ----- 0.199 ----- 0.514 RESID 48 (G): -3.273 ----- ----- -0.445 ----- -0.022 RESID 49 (S): -7.914 0.356 ----- -2.052 2.287 -1.153 RESID 50 (A): 4.371 -0.130 ----- 1.537 1.313 -0.103 RESID 51 (K): -6.772 0.151 ----- -1.124 -0.026 -0.916 RESID 52 (R): 1.743 0.355 ----- -1.540 -0.398 0.042 RESID 53 (D): -0.216 0.040 ----- 0.614 -0.289 -0.297 RESID 54 (G): -0.278 ----- ----- -0.581 ----- -0.841 RESID 55 (S): -5.429 0.099 ----- 1.317 1.970 -0.774 RESID 56 (L): 1.304 0.503 ----- -2.614 1.048 0.605 RESID 57 (G): 2.737 ----- ----- -0.004 ----- -0.016 RESID 58 (Y): -6.761 0.442 ----- -0.459 1.577 -0.134 RESID 59 (F): -0.968 0.097 ----- 0.213 -0.169 1.149 RESID 60 (G): -1.557 ----- ----- -0.833 ----- -0.033 RESID 61 (R): 0.233 -0.356 ----- 0.645 -0.784 0.217 RESID 62 (G): 0.034 ----- ----- -0.650 ----- 1.440 RESID 63 (K): 1.857 -0.224 ----- 0.649 -0.158 -2.074 RESID 64 (M): -1.820 0.033 ----- -2.199 -2.345 0.044 RESID 65 (V): -5.885 0.270 ----- -0.137 0.589 -0.213 RESID 66 (K): -4.375 0.048 ----- 0.156 -0.188 -0.124 RESID 67 (P): ----- 0.186 ----- 0.306 0.006 ----- RESID 68 (F): -4.974 -0.349 ----- -1.094 1.168 -0.974 RESID 69 (E): 0.601 0.030 ----- 0.835 1.284 0.051 RESID 70 (D): -3.632 -0.156 ----- -0.661 -0.635 0.399 RESID 71 (A): -3.761 0.116 ----- -0.818 2.403 -1.199 RESID 72 (A): -1.272 -0.068 ----- 0.545 0.543 1.081 RESID 73 (F): -6.060 -0.161 ----- -0.169 -0.435 -0.114 RESID 74 (R): -4.389 0.309 ----- -2.976 1.067 -1.413 RESID 75 (L): 0.568 -0.283 ----- 1.306 2.308 -1.237 RESID 76 (Q): 1.230 0.525 ----- -4.447 1.308 1.344 RESID 77 (V): 6.355 0.641 ----- 2.360 -2.643 1.151 RESID 78 (G): 11.250 ----- ----- 0.652 ----- 0.963 RESID 79 (E): 1.833 -0.037 ----- 0.322 1.302 0.202 RESID 80 (V): -1.242 0.901 ----- -2.463 1.580 -0.202 RESID 81 (S): 1.617 -0.160 ----- 1.718 1.739 1.189 RESID 82 (E): -4.815 0.157 ----- 0.486 -0.896 -0.581 RESID 83 (P): ----- 0.217 ----- 0.202 -0.458 ----- RESID 84 (V): 0.904 0.011 ----- 0.861 2.657 0.250 RESID 85 (K): -0.167 -0.334 ----- 0.076 0.213 0.050 RESID 86 (S): 4.361 0.088 ----- 0.127 1.567 0.579 RESID 87 (E): -0.630 0.092 ----- -0.102 0.228 0.693 RESID 88 (F): -0.512 0.223 ----- -1.079 0.431 1.423 RESID 89 (G): 3.363 ----- ----- 0.140 ----- -0.340 RESID 90 (Y): -1.745 -0.506 ----- 0.086 0.641 0.515 RESID 91 (H): -0.585 -0.124 ----- 0.362 -2.506 0.123 RESID 92 (V): 0.115 -0.386 ----- 1.821 -0.619 -0.188 RESID 93 (I): 0.479 -0.354 ----- 1.085 1.465 -0.951 RESID 94 (K): -1.182 0.652 ----- 0.891 0.046 -0.253 RESID 95 (R): 2.573 0.863 ----- -0.637 -0.973 -0.525 RESID 96 (L): 2.226 0.142 ----- 0.696 -0.249 0.651 DATA CS_STAT_INFO N RMS: 3.264 ppm Count: 86 Average Difference: 0.814 +/- 3.179 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 106 Average Difference: -0.127 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.135 ppm Count: 94 Average Difference: -0.017 +/- 1.141 ppm DATA CS_STAT_INFO CB RMS: 1.298 ppm Count: 82 Average Difference: -0.558 +/- 1.179 ppm DATA CS_STAT_INFO HN RMS: 0.712 ppm Count: 86 Average Difference: 0.093 +/- 0.710 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.470 4.470 4.545 -0.075 RESID 2 (P): CA 63.246 63.246 62.283 0.963 RESID 2 (P): CB 32.388 32.388 32.235 0.153 RESID 3 (M): HA 4.476 4.476 4.089 0.387 RESID 3 (M): CA 56.002 56.002 56.361 -0.359 RESID 3 (M): CB 32.025 32.025 32.042 -0.017 RESID 4 (G): CA 45.433 45.433 46.090 -0.657 RESID 5 (S): HA 4.427 4.427 4.404 0.023 RESID 5 (S): CA 58.631 58.631 59.405 -0.774 RESID 5 (S): CB 64.117 64.117 63.409 0.708 RESID 7 (A): HA 4.425 4.425 4.126 0.299 RESID 7 (A): CA 52.645 52.645 54.242 -1.597 RESID 7 (A): CB 19.616 19.616 18.869 0.747 RESID 8 (D): N 119.103 119.103 117.705 1.398 RESID 8 (D): HA 4.621 4.621 4.506 0.115 RESID 8 (D): CA 55.170 55.170 56.277 -1.107 RESID 8 (D): CB 41.375 41.375 41.370 0.005 RESID 8 (D): H 8.353 8.353 8.665 -0.312 RESID 9 (K): N 117.781 117.781 118.015 -0.234 RESID 9 (K): HA 4.966 4.966 4.639 0.327 RESID 9 (K): CA 55.367 55.367 55.466 -0.099 RESID 9 (K): CB 36.080 36.080 34.273 1.807 RESID 9 (K): H 7.858 7.858 7.541 0.317 RESID 10 (I): N 114.675 114.675 120.437 -5.762 RESID 10 (I): HA 4.514 4.514 3.905 0.609 RESID 10 (I): CA 59.560 59.560 57.470 2.090 RESID 10 (I): CB 42.395 42.395 38.129 4.266 RESID 10 (I): H 8.254 8.254 8.302 -0.048 RESID 11 (K): N 121.626 121.626 127.705 -6.079 RESID 11 (K): HA 4.791 4.791 4.205 0.586 RESID 11 (K): CA 53.911 53.911 56.282 -2.371 RESID 11 (K): CB 33.603 33.603 31.333 2.270 RESID 11 (K): H 7.974 7.974 8.515 -0.541 RESID 12 (C): N 118.054 118.054 123.213 -5.159 RESID 12 (C): HA 5.638 5.638 5.236 0.402 RESID 12 (C): CA 56.658 56.658 56.291 0.367 RESID 12 (C): CB 33.625 33.625 31.108 2.517 RESID 12 (C): H 7.256 7.256 9.246 -1.990 RESID 13 (S): N 117.042 117.042 116.522 0.520 RESID 13 (S): HA 5.625 5.625 5.463 0.162 RESID 13 (S): CA 56.017 56.017 57.236 -1.218 RESID 13 (S): CB 66.920 66.920 65.303 1.617 RESID 13 (S): H 9.186 9.186 8.961 0.225 RESID 14 (H): N 119.162 119.162 122.518 -3.356 RESID 14 (H): HA 6.410 6.410 6.123 0.287 RESID 14 (H): CA 54.594 54.594 53.773 0.821 RESID 14 (H): CB 37.623 37.623 33.801 3.822 RESID 14 (H): H 9.902 9.902 9.448 0.454 RESID 15 (I): N 121.809 121.809 121.402 0.407 RESID 15 (I): HA 3.437 3.437 4.083 -0.646 RESID 15 (I): CA 61.876 61.876 59.945 1.931 RESID 15 (I): CB 41.793 41.793 41.312 0.481 RESID 15 (I): H 8.913 8.913 9.308 -0.395 RESID 16 (L): N 129.008 129.008 130.181 -1.173 RESID 16 (L): HA 5.018 5.018 5.187 -0.169 RESID 16 (L): CA 52.663 52.663 53.427 -0.764 RESID 16 (L): CB 45.016 45.016 44.045 0.971 RESID 16 (L): H 7.632 7.632 8.347 -0.715 RESID 17 (V): N 117.991 117.991 120.429 -2.438 RESID 17 (V): HA 4.959 4.959 4.607 0.352 RESID 17 (V): CA 58.841 58.841 59.427 -0.586 RESID 17 (V): CB 34.789 34.789 35.169 -0.380 RESID 17 (V): H 9.025 9.025 9.270 -0.245 RESID 18 (K): N 119.296 119.296 121.609 -2.313 RESID 18 (K): HA 4.401 4.401 4.172 0.229 RESID 18 (K): CA 59.373 59.373 59.291 0.082 RESID 18 (K): CB 34.310 34.310 33.027 1.283 RESID 18 (K): H 8.781 8.781 8.875 -0.094 RESID 19 (K): N 114.107 114.107 117.640 -3.533 RESID 19 (K): HA 4.835 4.835 4.582 0.253 RESID 19 (K): CA 54.725 54.725 54.578 0.147 RESID 19 (K): CB 35.804 35.804 34.954 0.850 RESID 19 (K): H 8.023 8.023 8.126 -0.103 RESID 20 (Q): N 125.662 125.662 120.987 4.675 RESID 20 (Q): HA 4.854 4.854 3.523 1.331 RESID 20 (Q): CA 59.435 59.435 59.993 -0.558 RESID 20 (Q): CB 27.969 27.969 28.235 -0.266 RESID 20 (Q): H 8.795 8.795 8.642 0.153 RESID 21 (G): CA 46.997 46.997 47.062 -0.065 RESID 22 (E): N 119.712 119.712 122.436 -2.724 RESID 22 (E): HA 4.115 4.115 3.979 0.136 RESID 22 (E): CA 58.122 58.122 59.032 -0.910 RESID 22 (E): CB 29.716 29.716 29.374 0.342 RESID 22 (E): H 6.765 6.765 7.437 -0.672 RESID 23 (A): N 124.106 124.106 123.487 0.619 RESID 23 (A): HA 3.768 3.768 3.977 -0.209 RESID 23 (A): CA 54.905 54.905 55.465 -0.560 RESID 23 (A): CB 17.803 17.803 18.392 -0.589 RESID 23 (A): H 7.461 7.461 7.954 -0.493 RESID 24 (L): N 118.772 118.772 119.008 -0.236 RESID 24 (L): HA 4.179 4.179 3.973 0.206 RESID 24 (L): CA 57.837 57.837 57.877 -0.040 RESID 24 (L): CB 41.204 41.204 40.696 0.508 RESID 24 (L): H 7.989 7.989 8.652 -0.663 RESID 25 (A): N 121.590 121.590 122.505 -0.915 RESID 25 (A): HA 4.196 4.196 3.978 0.218 RESID 25 (A): CA 55.196 55.196 55.592 -0.396 RESID 25 (A): CB 17.897 17.897 18.234 -0.337 RESID 25 (A): H 7.472 7.472 8.390 -0.918 RESID 26 (V): N 118.603 118.603 115.432 3.171 RESID 26 (V): HA 3.270 3.270 3.507 -0.237 RESID 26 (V): CA 67.307 67.307 65.871 1.437 RESID 26 (V): CB 31.412 31.412 30.224 1.188 RESID 26 (V): H 7.633 7.633 8.291 -0.658 RESID 27 (Q): N 117.799 117.799 120.503 -2.704 RESID 27 (Q): HA 3.956 3.956 3.979 -0.023 RESID 27 (Q): CA 60.299 60.299 59.329 0.970 RESID 27 (Q): CB 29.820 29.820 28.490 1.330 RESID 27 (Q): H 8.000 8.000 8.572 -0.572 RESID 28 (E): N 118.775 118.775 118.645 0.130 RESID 28 (E): HA 4.017 4.017 4.090 -0.073 RESID 28 (E): CA 59.575 59.575 58.642 0.933 RESID 28 (E): CB 29.610 29.610 29.373 0.237 RESID 28 (E): H 8.107 8.107 8.567 -0.460 RESID 29 (R): N 121.360 121.360 120.269 1.091 RESID 29 (R): HA 4.126 4.126 4.112 0.014 RESID 29 (R): CA 60.074 60.074 58.882 1.192 RESID 29 (R): CB 31.381 31.381 30.134 1.247 RESID 29 (R): H 8.084 8.084 8.053 0.031 RESID 30 (L): N 120.289 120.289 119.891 0.398 RESID 30 (L): HA 4.335 4.335 4.189 0.146 RESID 30 (L): CA 57.672 57.672 57.662 0.010 RESID 30 (L): CB 41.740 41.740 41.106 0.634 RESID 30 (L): H 8.379 8.379 8.661 -0.282 RESID 31 (K): N 122.554 122.554 118.848 3.706 RESID 31 (K): HA 4.053 4.053 4.046 0.007 RESID 31 (K): CA 59.429 59.429 58.283 1.146 RESID 31 (K): CB 32.319 32.319 31.599 0.720 RESID 31 (K): H 8.280 8.280 7.510 0.770 RESID 32 (A): N 119.271 119.271 118.868 0.403 RESID 32 (A): HA 4.378 4.378 4.185 0.193 RESID 32 (A): CA 52.576 52.576 53.014 -0.438 RESID 32 (A): CB 18.821 18.821 19.086 -0.265 RESID 32 (A): H 7.557 7.557 7.897 -0.340 RESID 33 (G): N 105.104 105.104 106.021 -0.917 RESID 33 (G): CA 44.745 44.745 44.658 0.087 RESID 33 (G): H 7.758 7.758 8.037 -0.279 RESID 34 (E): N 121.024 121.024 119.736 1.288 RESID 34 (E): HA 4.279 4.279 4.258 0.021 RESID 34 (E): CA 58.172 58.172 56.440 1.732 RESID 34 (E): CB 30.736 30.736 30.533 0.203 RESID 34 (E): H 7.871 7.871 8.132 -0.261 RESID 35 (K): N 121.214 121.214 121.244 -0.030 RESID 35 (K): HA 4.265 4.265 4.255 0.010 RESID 35 (K): CA 56.317 56.317 56.558 -0.241 RESID 35 (K): CB 33.062 33.062 32.942 0.120 RESID 35 (K): H 8.776 8.776 8.277 0.499 RESID 36 (F): N 125.726 125.726 126.151 -0.425 RESID 36 (F): HA 3.643 3.643 4.191 -0.548 RESID 36 (F): CA 62.830 62.830 62.055 0.775 RESID 36 (F): CB 40.295 40.295 39.258 1.037 RESID 36 (F): H 8.972 8.972 9.023 -0.051 RESID 37 (G): N 103.959 103.959 106.214 -2.255 RESID 37 (G): CA 47.345 47.345 47.113 0.232 RESID 37 (G): H 9.123 9.123 8.928 0.195 RESID 38 (K): N 120.432 120.432 122.732 -2.300 RESID 38 (K): HA 4.058 4.058 4.009 0.049 RESID 38 (K): CA 59.029 59.029 59.295 -0.266 RESID 38 (K): CB 32.655 32.655 32.319 0.336 RESID 38 (K): H 6.683 6.683 7.463 -0.780 RESID 39 (L): N 119.598 119.598 119.378 0.220 RESID 39 (L): HA 3.907 3.907 4.071 -0.164 RESID 39 (L): CA 57.614 57.614 58.023 -0.409 RESID 39 (L): CB 41.744 41.744 40.718 1.026 RESID 39 (L): H 7.754 7.754 7.913 -0.159 RESID 40 (A): N 121.385 121.385 122.771 -1.386 RESID 40 (A): HA 3.772 3.772 4.023 -0.251 RESID 40 (A): CA 55.875 55.875 54.892 0.982 RESID 40 (A): CB 17.185 17.185 18.487 -1.302 RESID 40 (A): H 8.437 8.437 8.451 -0.014 RESID 41 (K): N 116.991 116.991 119.112 -2.121 RESID 41 (K): HA 3.922 3.922 4.078 -0.156 RESID 41 (K): CA 59.759 59.759 58.663 1.096 RESID 41 (K): CB 32.611 32.611 32.197 0.415 RESID 41 (K): H 7.681 7.681 8.523 -0.842 RESID 42 (E): N 117.121 117.121 117.589 -0.468 RESID 42 (E): HA 4.028 4.028 4.092 -0.064 RESID 42 (E): CA 59.060 59.060 58.744 0.316 RESID 42 (E): CB 31.495 31.495 30.376 1.119 RESID 42 (E): H 7.796 7.796 8.052 -0.256 RESID 43 (L): N 112.754 112.754 118.063 -5.309 RESID 43 (L): HA 4.539 4.539 4.494 0.045 RESID 43 (L): CA 55.177 55.177 55.295 -0.118 RESID 43 (L): CB 45.062 45.062 43.465 1.597 RESID 43 (L): H 8.305 8.305 8.186 0.119 RESID 44 (S): N 110.514 110.514 115.131 -4.617 RESID 44 (S): HA 4.707 4.707 4.388 0.319 RESID 44 (S): CA 57.490 57.490 59.791 -2.301 RESID 44 (S): CB 65.461 65.461 63.592 1.869 RESID 44 (S): H 8.255 8.255 7.509 0.746 RESID 45 (I): N 120.438 120.438 117.585 2.853 RESID 45 (I): HA 4.419 4.419 4.124 0.295 RESID 45 (I): CA 61.859 61.859 61.517 0.342 RESID 45 (I): CB 37.129 37.129 38.176 -1.047 RESID 45 (I): H 9.238 9.238 8.514 0.724 RESID 46 (D): N 120.068 120.068 122.257 -2.189 RESID 46 (D): HA 4.378 4.378 4.691 -0.313 RESID 46 (D): CA 52.752 52.752 53.364 -0.612 RESID 46 (D): CB 40.416 40.416 40.626 -0.210 RESID 46 (D): H 7.488 7.488 7.705 -0.217 RESID 47 (G): N 114.910 114.910 113.657 1.253 RESID 47 (G): CA 47.318 47.318 47.115 0.203 RESID 47 (G): H 8.562 8.562 8.086 0.476 RESID 48 (G): N 106.725 106.725 110.312 -3.587 RESID 48 (G): CA 46.626 46.626 47.064 -0.438 RESID 48 (G): H 8.328 8.328 8.307 0.021 RESID 49 (S): N 110.646 110.646 118.682 -8.036 RESID 49 (S): HA 4.560 4.560 4.204 0.356 RESID 49 (S): CA 59.559 59.559 62.295 -2.736 RESID 49 (S): CB 65.469 65.469 62.901 2.568 RESID 49 (S): H 7.255 7.255 9.192 -1.937 RESID 50 (A): N 130.821 130.821 125.576 5.245 RESID 50 (A): HA 3.826 3.826 4.126 -0.300 RESID 50 (A): CA 56.870 56.870 55.024 1.846 RESID 50 (A): CB 19.385 19.385 18.064 1.321 RESID 50 (A): H 8.571 8.571 8.234 0.337 RESID 51 (K): N 110.700 110.700 117.984 -7.284 RESID 51 (K): HA 4.237 4.237 4.068 0.169 RESID 51 (K): CA 57.587 57.587 59.026 -1.439 RESID 51 (K): CB 32.118 32.118 32.239 -0.121 RESID 51 (K): H 7.761 7.761 8.511 -0.750 RESID 52 (R): N 120.280 120.280 117.824 2.456 RESID 52 (R): HA 4.787 4.787 4.408 0.379 RESID 52 (R): CA 54.202 54.202 55.712 -1.510 RESID 52 (R): CB 29.504 29.504 30.098 -0.594 RESID 52 (R): H 7.650 7.650 7.585 0.065 RESID 53 (D): N 117.809 117.809 117.483 0.326 RESID 53 (D): HA 4.401 4.401 4.349 0.052 RESID 53 (D): CA 56.347 56.347 55.607 0.740 RESID 53 (D): CB 38.622 38.622 39.473 -0.851 RESID 53 (D): H 8.157 8.157 7.963 0.194 RESID 54 (G): N 104.041 104.041 105.931 -1.890 RESID 54 (G): CA 45.628 45.628 46.204 -0.576 RESID 54 (G): H 8.279 8.279 9.222 -0.943 RESID 55 (S): N 113.436 113.436 120.006 -6.570 RESID 55 (S): HA 4.578 4.578 4.366 0.212 RESID 55 (S): CA 59.851 59.851 59.370 0.481 RESID 55 (S): CB 64.102 64.102 62.276 1.826 RESID 55 (S): H 7.524 7.524 8.204 -0.680 RESID 56 (L): N 126.328 126.328 125.986 0.342 RESID 56 (L): HA 4.491 4.491 4.022 0.469 RESID 56 (L): CA 54.138 54.138 56.337 -2.200 RESID 56 (L): CB 43.260 43.260 42.182 1.078 RESID 56 (L): H 8.818 8.818 8.815 0.003 RESID 57 (G): N 107.077 107.077 104.426 2.651 RESID 57 (G): CA 45.195 45.195 44.709 0.486 RESID 57 (G): H 8.072 8.072 7.846 0.226 RESID 58 (Y): N 115.734 115.734 121.643 -5.909 RESID 58 (Y): HA 5.191 5.191 4.601 0.590 RESID 58 (Y): CA 57.850 57.850 58.480 -0.631 RESID 58 (Y): CB 40.674 40.674 39.054 1.620 RESID 58 (Y): H 8.348 8.348 8.496 -0.148 RESID 59 (F): N 118.174 118.174 120.084 -1.910 RESID 59 (F): HA 5.037 5.037 4.931 0.106 RESID 59 (F): CA 56.315 56.315 56.238 0.077 RESID 59 (F): CB 41.590 41.590 41.742 -0.152 RESID 59 (F): H 9.136 9.136 8.026 1.110 RESID 60 (G): N 106.839 106.839 108.221 -1.382 RESID 60 (G): CA 43.161 43.161 43.494 -0.333 RESID 60 (G): H 8.594 8.594 8.650 -0.056 RESID 61 (R): N 119.161 119.161 119.657 -0.496 RESID 61 (R): HA 4.003 4.003 4.246 -0.243 RESID 61 (R): CA 57.419 57.419 57.211 0.208 RESID 61 (R): CB 30.298 30.298 31.044 -0.747 RESID 61 (R): H 8.833 8.833 8.624 0.209 RESID 62 (G): N 112.714 112.714 112.418 0.296 RESID 62 (G): CA 45.501 45.501 45.943 -0.442 RESID 62 (G): H 10.418 10.418 10.176 0.242 RESID 63 (K): N 120.687 120.687 121.672 -0.985 RESID 63 (K): HA 4.386 4.386 4.111 0.275 RESID 63 (K): CA 57.120 57.120 57.782 -0.663 RESID 63 (K): CB 34.862 34.862 32.630 2.232 RESID 63 (K): H 7.706 7.706 7.820 -0.114 RESID 64 (M): N 117.704 117.704 117.567 0.137 RESID 64 (M): HA 4.608 4.608 4.202 0.406 RESID 64 (M): CA 51.959 51.959 53.125 -1.166 RESID 64 (M): CB 33.012 33.012 32.923 0.089 RESID 64 (M): H 9.046 9.046 7.724 1.322 RESID 65 (V): N 113.540 113.540 117.353 -3.813 RESID 65 (V): HA 4.213 4.213 4.093 0.120 RESID 65 (V): CA 62.340 62.340 61.844 0.496 RESID 65 (V): CB 32.801 32.801 33.005 -0.204 RESID 65 (V): H 8.043 8.043 8.120 -0.077 RESID 66 (K): N 124.592 124.592 125.990 -1.398 RESID 66 (K): HA 4.203 4.203 4.144 0.059 RESID 66 (K): CA 61.422 61.422 61.060 0.362 RESID 66 (K): CB 30.433 30.433 29.705 0.728 RESID 66 (K): H 8.877 8.877 9.033 -0.156 RESID 67 (P): HA 4.451 4.451 4.320 0.131 RESID 67 (P): CA 66.049 66.049 65.658 0.391 RESID 67 (P): CB 31.251 31.251 31.319 -0.068 RESID 68 (F): N 115.149 115.149 120.406 -5.257 RESID 68 (F): HA 3.687 3.687 4.059 -0.372 RESID 68 (F): CA 60.756 60.756 62.129 -1.373 RESID 68 (F): CB 40.182 40.182 39.041 1.141 RESID 68 (F): H 6.997 6.997 8.031 -1.034 RESID 69 (E): N 119.933 119.933 119.489 0.444 RESID 69 (E): HA 3.996 3.996 4.231 -0.235 RESID 69 (E): CA 60.964 60.964 60.155 0.809 RESID 69 (E): CB 30.925 30.925 29.508 1.417 RESID 69 (E): H 8.562 8.562 8.469 0.093 RESID 70 (D): N 116.956 116.956 120.019 -3.063 RESID 70 (D): HA 4.385 4.385 4.434 -0.049 RESID 70 (D): CA 57.173 57.173 57.255 -0.082 RESID 70 (D): CB 40.188 40.188 40.740 -0.553 RESID 70 (D): H 9.074 9.074 8.534 0.540 RESID 71 (A): N 117.745 117.745 121.869 -4.124 RESID 71 (A): HA 4.172 4.172 4.036 0.136 RESID 71 (A): CA 54.315 54.315 54.939 -0.624 RESID 71 (A): CB 20.502 20.502 18.500 2.002 RESID 71 (A): H 6.888 6.888 8.084 -1.196 RESID 72 (A): N 120.783 120.783 121.709 -0.926 RESID 72 (A): HA 3.746 3.746 3.894 -0.148 RESID 72 (A): CA 55.393 55.393 54.659 0.734 RESID 72 (A): CB 19.084 19.084 18.749 0.335 RESID 72 (A): H 8.860 8.860 8.151 0.709 RESID 73 (F): N 110.353 110.353 117.038 -6.685 RESID 73 (F): HA 4.021 4.021 4.159 -0.138 RESID 73 (F): CA 61.566 61.566 61.966 -0.400 RESID 73 (F): CB 38.327 38.327 38.719 -0.392 RESID 73 (F): H 8.275 8.275 8.813 -0.538 RESID 74 (R): N 116.189 116.189 118.500 -2.311 RESID 74 (R): HA 4.474 4.474 4.119 0.355 RESID 74 (R): CA 56.367 56.367 58.932 -2.565 RESID 74 (R): CB 31.700 31.700 30.085 1.615 RESID 74 (R): H 7.047 7.047 7.638 -0.591 RESID 75 (L): N 119.425 119.425 118.149 1.276 RESID 75 (L): HA 4.279 4.279 4.441 -0.162 RESID 75 (L): CA 55.001 55.001 54.159 0.842 RESID 75 (L): CB 43.145 43.145 40.245 2.900 RESID 75 (L): H 7.033 7.033 7.567 -0.534 RESID 76 (Q): N 121.205 121.205 120.944 0.261 RESID 76 (Q): HA 4.407 4.407 3.779 0.628 RESID 76 (Q): CA 54.459 54.459 59.237 -4.778 RESID 76 (Q): CB 29.620 29.620 28.436 1.184 RESID 76 (Q): H 9.087 9.087 7.836 1.251 RESID 77 (V): N 121.809 121.809 117.075 4.734 RESID 77 (V): HA 4.403 4.403 3.743 0.660 RESID 77 (V): CA 67.583 67.583 64.142 3.441 RESID 77 (V): CB 28.616 28.616 32.008 -3.392 RESID 77 (V): H 8.901 8.901 7.932 0.969 RESID 78 (G): N 117.559 117.559 105.687 11.872 RESID 78 (G): CA 45.133 45.133 44.492 0.641 RESID 78 (G): H 9.049 9.049 7.922 1.127 RESID 79 (E): N 122.304 122.304 120.182 2.122 RESID 79 (E): HA 4.267 4.267 4.219 0.048 RESID 79 (E): CA 56.547 56.547 57.157 -0.610 RESID 79 (E): CB 32.290 32.290 30.713 1.577 RESID 79 (E): H 8.093 8.093 8.238 -0.145 RESID 80 (V): N 122.253 122.253 119.058 3.195 RESID 80 (V): HA 5.046 5.046 4.318 0.728 RESID 80 (V): CA 60.322 60.322 61.076 -0.754 RESID 80 (V): CB 33.557 33.557 33.689 -0.132 RESID 80 (V): H 8.133 8.133 8.244 -0.111 RESID 81 (S): N 125.484 125.484 123.488 1.996 RESID 81 (S): HA 4.346 4.346 4.358 -0.012 RESID 81 (S): CA 59.316 59.316 58.531 0.785 RESID 81 (S): CB 65.988 65.988 64.037 1.951 RESID 81 (S): H 9.927 9.927 8.971 0.956 RESID 82 (E): N 116.381 116.381 120.515 -4.134 RESID 82 (E): HA 4.623 4.623 4.472 0.151 RESID 82 (E): CA 55.651 55.651 54.758 0.893 RESID 82 (E): CB 28.330 28.330 28.897 -0.567 RESID 82 (E): H 7.986 7.986 8.577 -0.591 RESID 83 (P): HA 4.733 4.733 4.393 0.340 RESID 83 (P): CA 63.682 63.682 63.491 0.191 RESID 83 (P): CB 31.442 31.442 32.082 -0.640 RESID 84 (V): N 127.594 127.594 125.571 2.023 RESID 84 (V): HA 4.361 4.361 4.327 0.034 RESID 84 (V): CA 61.251 61.251 61.127 0.124 RESID 84 (V): CB 35.610 35.610 34.722 0.888 RESID 84 (V): H 9.630 9.630 8.977 0.653 RESID 85 (K): N 130.184 130.184 129.498 0.686 RESID 85 (K): HA 4.280 4.280 4.133 0.147 RESID 85 (K): CA 56.161 56.161 54.922 1.239 RESID 85 (K): CB 33.684 33.684 32.975 0.709 RESID 85 (K): H 8.827 8.827 8.638 0.189 RESID 86 (S): N 125.071 125.071 120.305 4.766 RESID 86 (S): HA 4.925 4.925 4.812 0.113 RESID 86 (S): CA 56.939 56.939 56.916 0.023 RESID 86 (S): CB 67.836 67.836 66.311 1.525 RESID 86 (S): H 9.594 9.594 8.811 0.783 RESID 87 (E): N 118.510 118.510 120.486 -1.976 RESID 87 (E): HA 4.120 4.120 4.106 0.014 RESID 87 (E): CA 58.085 58.085 58.905 -0.820 RESID 87 (E): CB 29.380 29.380 29.548 -0.168 RESID 87 (E): H 9.615 9.615 9.007 0.608 RESID 88 (F): N 118.385 118.385 117.672 0.713 RESID 88 (F): HA 4.539 4.539 4.283 0.256 RESID 88 (F): CA 58.501 58.501 59.995 -1.494 RESID 88 (F): CB 40.159 40.159 39.960 0.199 RESID 88 (F): H 8.817 8.817 8.021 0.796 RESID 89 (G): N 107.269 107.269 104.033 3.236 RESID 89 (G): CA 45.088 45.088 44.991 0.097 RESID 89 (G): H 7.405 7.405 7.964 -0.559 RESID 90 (Y): N 119.181 119.181 122.017 -2.836 RESID 90 (Y): HA 5.080 5.080 5.769 -0.689 RESID 90 (Y): CA 57.336 57.336 57.376 -0.040 RESID 90 (Y): CB 41.829 41.829 41.237 0.592 RESID 90 (Y): H 9.119 9.119 8.662 0.457 RESID 91 (H): N 120.399 120.399 122.823 -2.424 RESID 91 (H): HA 5.557 5.557 5.731 -0.174 RESID 91 (H): CA 54.446 54.446 54.580 -0.134 RESID 91 (H): CB 31.297 31.297 33.337 -2.040 RESID 91 (H): H 9.879 9.879 9.658 0.221 RESID 92 (V): N 122.606 122.606 123.614 -1.008 RESID 92 (V): HA 3.987 3.987 4.805 -0.818 RESID 92 (V): CA 63.928 63.928 61.197 2.731 RESID 92 (V): CB 33.222 33.222 33.750 -0.528 RESID 92 (V): H 9.102 9.102 9.341 -0.239 RESID 93 (I): N 128.087 128.087 128.149 -0.062 RESID 93 (I): HA 4.779 4.779 5.165 -0.386 RESID 93 (I): CA 60.936 60.936 59.956 0.980 RESID 93 (I): CB 41.772 41.772 41.281 0.491 RESID 93 (I): H 8.623 8.623 9.718 -1.095 RESID 94 (K): N 125.877 125.877 126.076 -0.199 RESID 94 (K): HA 5.311 5.311 5.213 0.098 RESID 94 (K): CA 54.233 54.233 53.356 0.877 RESID 94 (K): CB 36.488 36.488 36.643 -0.155 RESID 94 (K): H 8.881 8.881 8.821 0.060 RESID 95 (R): N 126.274 126.274 123.785 2.489 RESID 95 (R): HA 5.023 5.023 4.220 0.803 RESID 95 (R): CA 56.014 56.014 56.752 -0.738 RESID 95 (R): CB 29.757 29.757 31.096 -1.339 RESID 95 (R): H 7.955 7.955 7.872 0.083 RESID 96 (L): N 129.551 129.551 126.125 3.426 RESID 96 (L): HA 4.587 4.587 4.416 0.171 RESID 96 (L): CA 54.521 54.521 53.783 0.738 RESID 96 (L): CB 44.384 44.384 44.210 0.174 RESID 96 (L): H 9.017 9.017 8.649 0.368 N HA C CA CB H RESID 3 (M): ----- 0.387 ----- -0.359 -0.017 ----- RESID 4 (G): ----- ----- ----- -0.657 ----- ----- RESID 5 (S): ----- 0.023 ----- -0.774 0.708 ----- RESID 7 (A): ----- 0.299 ----- -1.597 0.747 ----- RESID 8 (D): 1.398 0.115 ----- -1.107 0.005 -0.312 RESID 9 (K): -0.234 0.327 ----- -0.099 1.807 0.317 RESID 10 (I): -5.762 0.609 ----- 2.090 4.266 -0.048 RESID 11 (K): -6.079 0.586 ----- -2.371 2.270 -0.541 RESID 12 (C): -5.159 0.402 ----- 0.367 2.517 -1.990 RESID 13 (S): 0.520 0.162 ----- -1.218 1.617 0.225 RESID 14 (H): -3.356 0.287 ----- 0.821 3.822 0.454 RESID 15 (I): 0.407 -0.646 ----- 1.931 0.481 -0.395 RESID 16 (L): -1.173 -0.169 ----- -0.764 0.971 -0.715 RESID 17 (V): -2.438 0.352 ----- -0.586 -0.380 -0.245 RESID 18 (K): -2.313 0.229 ----- 0.082 1.283 -0.094 RESID 19 (K): -3.533 0.253 ----- 0.147 0.850 -0.103 RESID 20 (Q): 4.675 1.331 ----- -0.558 -0.266 0.153 RESID 21 (G): ----- ----- ----- -0.065 ----- ----- RESID 22 (E): -2.724 0.136 ----- -0.910 0.342 -0.672 RESID 23 (A): 0.619 -0.209 ----- -0.560 -0.589 -0.493 RESID 24 (L): -0.236 0.206 ----- -0.040 0.508 -0.663 RESID 25 (A): -0.915 0.218 ----- -0.396 -0.337 -0.918 RESID 26 (V): 3.171 -0.237 ----- 1.437 1.188 -0.658 RESID 27 (Q): -2.704 -0.023 ----- 0.970 1.330 -0.572 RESID 28 (E): 0.130 -0.073 ----- 0.933 0.237 -0.460 RESID 29 (R): 1.091 0.014 ----- 1.192 1.247 0.031 RESID 30 (L): 0.398 0.146 ----- 0.010 0.634 -0.282 RESID 31 (K): 3.706 0.007 ----- 1.146 0.720 0.770 RESID 32 (A): 0.403 0.193 ----- -0.438 -0.265 -0.340 RESID 33 (G): -0.917 ----- ----- 0.087 ----- -0.279 RESID 34 (E): 1.288 0.021 ----- 1.732 0.203 -0.261 RESID 35 (K): -0.030 0.010 ----- -0.241 0.120 0.499 RESID 36 (F): -0.425 -0.548 ----- 0.775 1.037 -0.051 RESID 37 (G): -2.255 ----- ----- 0.232 ----- 0.195 RESID 38 (K): -2.300 0.049 ----- -0.266 0.336 -0.780 RESID 39 (L): 0.220 -0.164 ----- -0.409 1.026 -0.159 RESID 40 (A): -1.386 -0.251 ----- 0.982 -1.302 -0.014 RESID 41 (K): -2.121 -0.156 ----- 1.096 0.415 -0.842 RESID 42 (E): -0.468 -0.064 ----- 0.316 1.119 -0.256 RESID 43 (L): -5.309 0.045 ----- -0.118 1.597 0.119 RESID 44 (S): -4.617 0.319 ----- -2.301 1.869 0.746 RESID 45 (I): 2.853 0.295 ----- 0.342 -1.047 0.724 RESID 46 (D): -2.189 -0.313 ----- -0.612 -0.210 -0.217 RESID 47 (G): 1.253 ----- ----- 0.203 ----- 0.476 RESID 48 (G): -3.587 ----- ----- -0.438 ----- 0.021 RESID 49 (S): -8.036 0.356 ----- -2.736 2.568 -1.937 RESID 50 (A): 5.245 -0.300 ----- 1.846 1.321 0.337 RESID 51 (K): -7.284 0.169 ----- -1.439 -0.121 -0.750 RESID 52 (R): 2.456 0.379 ----- -1.510 -0.594 0.065 RESID 53 (D): 0.326 0.052 ----- 0.740 -0.851 0.194 RESID 54 (G): -1.890 ----- ----- -0.576 ----- -0.943 RESID 55 (S): -6.570 0.212 ----- 0.481 1.826 -0.680 RESID 56 (L): 0.342 0.469 ----- -2.200 1.078 0.003 RESID 57 (G): 2.651 ----- ----- 0.486 ----- 0.226 RESID 58 (Y): -5.909 0.590 ----- -0.631 1.620 -0.148 RESID 59 (F): -1.910 0.106 ----- 0.077 -0.152 1.110 RESID 60 (G): -1.382 ----- ----- -0.333 ----- -0.056 RESID 61 (R): -0.496 -0.243 ----- 0.208 -0.747 0.209 RESID 62 (G): 0.296 ----- ----- -0.442 ----- 0.242 RESID 63 (K): -0.985 0.275 ----- -0.663 2.232 -0.114 RESID 64 (M): 0.137 0.406 ----- -1.166 0.089 1.322 RESID 65 (V): -3.813 0.120 ----- 0.496 -0.204 -0.077 RESID 66 (K): -1.398 0.059 ----- 0.362 0.728 -0.156 RESID 67 (P): ----- 0.131 ----- 0.391 -0.068 ----- RESID 68 (F): -5.257 -0.372 ----- -1.373 1.141 -1.034 RESID 69 (E): 0.444 -0.235 ----- 0.809 1.417 0.093 RESID 70 (D): -3.063 -0.049 ----- -0.082 -0.553 0.540 RESID 71 (A): -4.124 0.136 ----- -0.624 2.002 -1.196 RESID 72 (A): -0.926 -0.148 ----- 0.734 0.335 0.709 RESID 73 (F): -6.685 -0.138 ----- -0.400 -0.392 -0.538 RESID 74 (R): -2.311 0.355 ----- -2.565 1.615 -0.591 RESID 75 (L): 1.276 -0.162 ----- 0.842 2.900 -0.534 RESID 76 (Q): 0.261 0.628 ----- -4.778 1.184 1.251 RESID 77 (V): 4.734 0.660 ----- 3.441 -3.392 0.969 RESID 78 (G): 11.872 ----- ----- 0.641 ----- 1.127 RESID 79 (E): 2.122 0.048 ----- -0.610 1.577 -0.145 RESID 80 (V): 3.195 0.728 ----- -0.754 -0.132 -0.111 RESID 81 (S): 1.996 -0.012 ----- 0.785 1.951 0.956 RESID 82 (E): -4.134 0.151 ----- 0.893 -0.567 -0.591 RESID 83 (P): ----- 0.340 ----- 0.191 -0.640 ----- RESID 84 (V): 2.023 0.034 ----- 0.124 0.888 0.653 RESID 85 (K): 0.686 0.147 ----- 1.239 0.709 0.189 RESID 86 (S): 4.766 0.113 ----- 0.023 1.525 0.783 RESID 87 (E): -1.976 0.014 ----- -0.820 -0.168 0.608 RESID 88 (F): 0.713 0.256 ----- -1.494 0.199 0.796 RESID 89 (G): 3.236 ----- ----- 0.097 ----- -0.559 RESID 90 (Y): -2.836 -0.689 ----- -0.040 0.592 0.457 RESID 91 (H): -2.424 -0.174 ----- -0.134 -2.040 0.221 RESID 92 (V): -1.008 -0.818 ----- 2.731 -0.528 -0.239 RESID 93 (I): -0.062 -0.386 ----- 0.980 0.491 -1.095 RESID 94 (K): -0.199 0.098 ----- 0.877 -0.155 0.060 RESID 95 (R): 2.489 0.803 ----- -0.738 -1.339 0.083 RESID 96 (L): 3.426 0.171 ----- 0.738 0.174 0.368 DATA CS_STAT_INFO N RMS: 3.306 ppm Count: 86 Average Difference: 0.699 +/- 3.250 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 106 Average Difference: -0.144 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.181 ppm Count: 94 Average Difference: 0.052 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 1.336 ppm Count: 82 Average Difference: -0.592 +/- 1.205 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 86 Average Difference: 0.065 +/- 0.637 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.470 4.470 4.575 -0.105 RESID 2 (P): CA 63.246 63.246 62.574 0.672 RESID 2 (P): CB 32.388 32.388 32.378 0.010 RESID 3 (M): HA 4.476 4.476 4.889 -0.413 RESID 3 (M): CA 56.002 56.002 53.796 2.206 RESID 3 (M): CB 32.025 32.025 33.931 -1.906 RESID 4 (G): CA 45.433 45.433 45.293 0.140 RESID 5 (S): HA 4.427 4.427 4.686 -0.259 RESID 5 (S): CA 58.631 58.631 56.892 1.739 RESID 5 (S): CB 64.117 64.117 64.155 -0.038 RESID 7 (A): HA 4.425 4.425 4.533 -0.108 RESID 7 (A): CA 52.645 52.645 51.585 1.060 RESID 7 (A): CB 19.616 19.616 19.366 0.250 RESID 8 (D): N 119.103 119.103 117.871 1.232 RESID 8 (D): HA 4.621 4.621 4.501 0.120 RESID 8 (D): CA 55.170 55.170 55.597 -0.428 RESID 8 (D): CB 41.375 41.375 40.358 1.017 RESID 8 (D): H 8.353 8.353 8.526 -0.173 RESID 9 (K): N 117.781 117.781 118.568 -0.787 RESID 9 (K): HA 4.966 4.966 4.420 0.546 RESID 9 (K): CA 55.367 55.367 55.841 -0.474 RESID 9 (K): CB 36.080 36.080 33.977 2.103 RESID 9 (K): H 7.858 7.858 7.629 0.229 RESID 10 (I): N 114.675 114.675 120.762 -6.087 RESID 10 (I): HA 4.514 4.514 4.008 0.506 RESID 10 (I): CA 59.560 59.560 57.738 1.822 RESID 10 (I): CB 42.395 42.395 37.901 4.494 RESID 10 (I): H 8.254 8.254 8.170 0.084 RESID 11 (K): N 121.626 121.626 128.262 -6.636 RESID 11 (K): HA 4.791 4.791 4.671 0.120 RESID 11 (K): CA 53.911 53.911 56.491 -2.580 RESID 11 (K): CB 33.603 33.603 31.773 1.830 RESID 11 (K): H 7.974 7.974 8.739 -0.765 RESID 12 (C): N 118.054 118.054 123.327 -5.273 RESID 12 (C): HA 5.638 5.638 5.279 0.359 RESID 12 (C): CA 56.658 56.658 56.281 0.377 RESID 12 (C): CB 33.625 33.625 31.291 2.334 RESID 12 (C): H 7.256 7.256 9.489 -2.233 RESID 13 (S): N 117.042 117.042 116.240 0.802 RESID 13 (S): HA 5.625 5.625 5.687 -0.062 RESID 13 (S): CA 56.017 56.017 57.273 -1.256 RESID 13 (S): CB 66.920 66.920 65.886 1.034 RESID 13 (S): H 9.186 9.186 9.007 0.179 RESID 14 (H): N 119.162 119.162 120.608 -1.446 RESID 14 (H): HA 6.410 6.410 6.230 0.180 RESID 14 (H): CA 54.594 54.594 53.959 0.636 RESID 14 (H): CB 37.623 37.623 34.066 3.557 RESID 14 (H): H 9.902 9.902 9.619 0.283 RESID 15 (I): N 121.809 121.809 121.447 0.362 RESID 15 (I): HA 3.437 3.437 4.125 -0.688 RESID 15 (I): CA 61.876 61.876 59.791 2.085 RESID 15 (I): CB 41.793 41.793 41.505 0.288 RESID 15 (I): H 8.913 8.913 9.152 -0.239 RESID 16 (L): N 129.008 129.008 128.244 0.764 RESID 16 (L): HA 5.018 5.018 5.245 -0.227 RESID 16 (L): CA 52.663 52.663 53.724 -1.061 RESID 16 (L): CB 45.016 45.016 43.170 1.846 RESID 16 (L): H 7.632 7.632 8.448 -0.816 RESID 17 (V): N 117.991 117.991 117.361 0.630 RESID 17 (V): HA 4.959 4.959 4.659 0.300 RESID 17 (V): CA 58.841 58.841 59.337 -0.497 RESID 17 (V): CB 34.789 34.789 34.938 -0.149 RESID 17 (V): H 9.025 9.025 9.155 -0.130 RESID 18 (K): N 119.296 119.296 120.820 -1.524 RESID 18 (K): HA 4.401 4.401 4.198 0.203 RESID 18 (K): CA 59.373 59.373 59.214 0.159 RESID 18 (K): CB 34.310 34.310 32.910 1.400 RESID 18 (K): H 8.781 8.781 8.405 0.376 RESID 19 (K): N 114.107 114.107 117.762 -3.655 RESID 19 (K): HA 4.835 4.835 4.214 0.621 RESID 19 (K): CA 54.725 54.725 54.361 0.364 RESID 19 (K): CB 35.804 35.804 34.581 1.224 RESID 19 (K): H 8.023 8.023 8.128 -0.105 RESID 20 (Q): N 125.662 125.662 122.989 2.673 RESID 20 (Q): HA 4.854 4.854 3.588 1.266 RESID 20 (Q): CA 59.435 59.435 59.462 -0.027 RESID 20 (Q): CB 27.969 27.969 28.183 -0.214 RESID 20 (Q): H 8.795 8.795 8.230 0.565 RESID 21 (G): CA 46.997 46.997 46.689 0.308 RESID 22 (E): N 119.712 119.712 122.402 -2.690 RESID 22 (E): HA 4.115 4.115 3.990 0.125 RESID 22 (E): CA 58.122 58.122 59.479 -1.357 RESID 22 (E): CB 29.716 29.716 29.333 0.383 RESID 22 (E): H 6.765 6.765 8.305 -1.540 RESID 23 (A): N 124.106 124.106 123.392 0.714 RESID 23 (A): HA 3.768 3.768 3.959 -0.191 RESID 23 (A): CA 54.905 54.905 55.492 -0.587 RESID 23 (A): CB 17.803 17.803 18.417 -0.614 RESID 23 (A): H 7.461 7.461 8.009 -0.548 RESID 24 (L): N 118.772 118.772 119.806 -1.034 RESID 24 (L): HA 4.179 4.179 4.334 -0.155 RESID 24 (L): CA 57.837 57.837 57.007 0.830 RESID 24 (L): CB 41.204 41.204 40.211 0.993 RESID 24 (L): H 7.989 7.989 8.492 -0.503 RESID 25 (A): N 121.590 121.590 122.630 -1.040 RESID 25 (A): HA 4.196 4.196 3.990 0.206 RESID 25 (A): CA 55.196 55.196 55.592 -0.396 RESID 25 (A): CB 17.897 17.897 18.277 -0.381 RESID 25 (A): H 7.472 7.472 8.527 -1.054 RESID 26 (V): N 118.603 118.603 116.314 2.289 RESID 26 (V): HA 3.270 3.270 3.643 -0.373 RESID 26 (V): CA 67.307 67.307 65.424 1.883 RESID 26 (V): CB 31.412 31.412 30.093 1.319 RESID 26 (V): H 7.633 7.633 8.206 -0.573 RESID 27 (Q): N 117.799 117.799 120.642 -2.843 RESID 27 (Q): HA 3.956 3.956 3.982 -0.026 RESID 27 (Q): CA 60.299 60.299 59.471 0.828 RESID 27 (Q): CB 29.820 29.820 28.455 1.365 RESID 27 (Q): H 8.000 8.000 8.623 -0.623 RESID 28 (E): N 118.775 118.775 118.325 0.450 RESID 28 (E): HA 4.017 4.017 4.130 -0.113 RESID 28 (E): CA 59.575 59.575 58.508 1.067 RESID 28 (E): CB 29.610 29.610 29.301 0.309 RESID 28 (E): H 8.107 8.107 8.515 -0.408 RESID 29 (R): N 121.360 121.360 120.996 0.364 RESID 29 (R): HA 4.126 4.126 4.013 0.113 RESID 29 (R): CA 60.074 60.074 59.277 0.797 RESID 29 (R): CB 31.381 31.381 29.969 1.412 RESID 29 (R): H 8.084 8.084 8.129 -0.045 RESID 30 (L): N 120.289 120.289 118.379 1.910 RESID 30 (L): HA 4.335 4.335 4.416 -0.081 RESID 30 (L): CA 57.672 57.672 58.045 -0.373 RESID 30 (L): CB 41.740 41.740 41.386 0.354 RESID 30 (L): H 8.379 8.379 8.642 -0.263 RESID 31 (K): N 122.554 122.554 118.573 3.981 RESID 31 (K): HA 4.053 4.053 4.094 -0.041 RESID 31 (K): CA 59.429 59.429 58.256 1.173 RESID 31 (K): CB 32.319 32.319 31.415 0.904 RESID 31 (K): H 8.280 8.280 7.583 0.697 RESID 32 (A): N 119.271 119.271 119.213 0.058 RESID 32 (A): HA 4.378 4.378 4.210 0.168 RESID 32 (A): CA 52.576 52.576 53.114 -0.538 RESID 32 (A): CB 18.821 18.821 19.360 -0.539 RESID 32 (A): H 7.557 7.557 7.644 -0.087 RESID 33 (G): N 105.104 105.104 104.920 0.184 RESID 33 (G): CA 44.745 44.745 44.495 0.250 RESID 33 (G): H 7.758 7.758 7.853 -0.095 RESID 34 (E): N 121.024 121.024 120.731 0.293 RESID 34 (E): HA 4.279 4.279 4.282 -0.003 RESID 34 (E): CA 58.172 58.172 56.248 1.924 RESID 34 (E): CB 30.736 30.736 30.548 0.188 RESID 34 (E): H 7.871 7.871 7.759 0.112 RESID 35 (K): N 121.214 121.214 121.454 -0.240 RESID 35 (K): HA 4.265 4.265 4.354 -0.089 RESID 35 (K): CA 56.317 56.317 56.521 -0.204 RESID 35 (K): CB 33.062 33.062 32.941 0.121 RESID 35 (K): H 8.776 8.776 8.564 0.212 RESID 36 (F): N 125.726 125.726 124.413 1.313 RESID 36 (F): HA 3.643 3.643 4.183 -0.540 RESID 36 (F): CA 62.830 62.830 62.544 0.286 RESID 36 (F): CB 40.295 40.295 39.342 0.953 RESID 36 (F): H 8.972 8.972 9.010 -0.038 RESID 37 (G): N 103.959 103.959 106.337 -2.378 RESID 37 (G): CA 47.345 47.345 46.900 0.445 RESID 37 (G): H 9.123 9.123 8.820 0.303 RESID 38 (K): N 120.432 120.432 122.688 -2.256 RESID 38 (K): HA 4.058 4.058 4.023 0.035 RESID 38 (K): CA 59.029 59.029 59.272 -0.243 RESID 38 (K): CB 32.655 32.655 32.390 0.265 RESID 38 (K): H 6.683 6.683 8.050 -1.367 RESID 39 (L): N 119.598 119.598 119.404 0.194 RESID 39 (L): HA 3.907 3.907 3.976 -0.069 RESID 39 (L): CA 57.614 57.614 57.634 -0.020 RESID 39 (L): CB 41.744 41.744 40.624 1.120 RESID 39 (L): H 7.754 7.754 8.042 -0.288 RESID 40 (A): N 121.385 121.385 123.026 -1.641 RESID 40 (A): HA 3.772 3.772 3.971 -0.199 RESID 40 (A): CA 55.875 55.875 55.031 0.844 RESID 40 (A): CB 17.185 17.185 18.390 -1.205 RESID 40 (A): H 8.437 8.437 8.429 0.008 RESID 41 (K): N 116.991 116.991 117.455 -0.464 RESID 41 (K): HA 3.922 3.922 4.075 -0.153 RESID 41 (K): CA 59.759 59.759 58.416 1.343 RESID 41 (K): CB 32.611 32.611 32.137 0.474 RESID 41 (K): H 7.681 7.681 8.275 -0.594 RESID 42 (E): N 117.121 117.121 117.795 -0.674 RESID 42 (E): HA 4.028 4.028 4.093 -0.065 RESID 42 (E): CA 59.060 59.060 58.693 0.367 RESID 42 (E): CB 31.495 31.495 30.391 1.104 RESID 42 (E): H 7.796 7.796 7.996 -0.200 RESID 43 (L): N 112.754 112.754 113.749 -0.995 RESID 43 (L): HA 4.539 4.539 4.636 -0.097 RESID 43 (L): CA 55.177 55.177 54.037 1.140 RESID 43 (L): CB 45.062 45.062 42.724 2.338 RESID 43 (L): H 8.305 8.305 8.099 0.206 RESID 44 (S): N 110.514 110.514 116.644 -6.130 RESID 44 (S): HA 4.707 4.707 4.398 0.309 RESID 44 (S): CA 57.490 57.490 59.767 -2.277 RESID 44 (S): CB 65.461 65.461 63.629 1.832 RESID 44 (S): H 8.255 8.255 7.414 0.841 RESID 45 (I): N 120.438 120.438 118.260 2.178 RESID 45 (I): HA 4.419 4.419 4.049 0.370 RESID 45 (I): CA 61.859 61.859 61.866 -0.007 RESID 45 (I): CB 37.129 37.129 38.021 -0.892 RESID 45 (I): H 9.238 9.238 8.607 0.631 RESID 46 (D): N 120.068 120.068 121.999 -1.931 RESID 46 (D): HA 4.378 4.378 4.718 -0.340 RESID 46 (D): CA 52.752 52.752 52.803 -0.052 RESID 46 (D): CB 40.416 40.416 40.546 -0.130 RESID 46 (D): H 7.488 7.488 7.685 -0.197 RESID 47 (G): N 114.910 114.910 113.117 1.793 RESID 47 (G): CA 47.318 47.318 46.981 0.337 RESID 47 (G): H 8.562 8.562 8.047 0.515 RESID 48 (G): N 106.725 106.725 109.904 -3.179 RESID 48 (G): CA 46.626 46.626 46.961 -0.335 RESID 48 (G): H 8.328 8.328 8.103 0.225 RESID 49 (S): N 110.646 110.646 118.263 -7.617 RESID 49 (S): HA 4.560 4.560 4.273 0.287 RESID 49 (S): CA 59.559 59.559 61.818 -2.259 RESID 49 (S): CB 65.469 65.469 63.240 2.229 RESID 49 (S): H 7.255 7.255 8.816 -1.561 RESID 50 (A): N 130.821 130.821 125.300 5.521 RESID 50 (A): HA 3.826 3.826 4.037 -0.211 RESID 50 (A): CA 56.870 56.870 54.922 1.948 RESID 50 (A): CB 19.385 19.385 18.011 1.374 RESID 50 (A): H 8.571 8.571 8.187 0.384 RESID 51 (K): N 110.700 110.700 117.304 -6.604 RESID 51 (K): HA 4.237 4.237 4.092 0.145 RESID 51 (K): CA 57.587 57.587 58.812 -1.225 RESID 51 (K): CB 32.118 32.118 32.185 -0.067 RESID 51 (K): H 7.761 7.761 8.296 -0.535 RESID 52 (R): N 120.280 120.280 118.335 1.945 RESID 52 (R): HA 4.787 4.787 4.454 0.333 RESID 52 (R): CA 54.202 54.202 55.542 -1.340 RESID 52 (R): CB 29.504 29.504 30.083 -0.579 RESID 52 (R): H 7.650 7.650 7.483 0.167 RESID 53 (D): N 117.809 117.809 117.782 0.027 RESID 53 (D): HA 4.401 4.401 4.322 0.079 RESID 53 (D): CA 56.347 56.347 55.663 0.684 RESID 53 (D): CB 38.622 38.622 38.924 -0.302 RESID 53 (D): H 8.157 8.157 8.304 -0.147 RESID 54 (G): N 104.041 104.041 104.771 -0.730 RESID 54 (G): CA 45.628 45.628 46.026 -0.398 RESID 54 (G): H 8.279 8.279 9.138 -0.859 RESID 55 (S): N 113.436 113.436 119.560 -6.124 RESID 55 (S): HA 4.578 4.578 4.500 0.078 RESID 55 (S): CA 59.851 59.851 59.006 0.845 RESID 55 (S): CB 64.102 64.102 62.123 1.979 RESID 55 (S): H 7.524 7.524 8.117 -0.593 RESID 56 (L): N 126.328 126.328 123.694 2.634 RESID 56 (L): HA 4.491 4.491 4.026 0.465 RESID 56 (L): CA 54.138 54.138 56.777 -2.639 RESID 56 (L): CB 43.260 43.260 42.259 1.001 RESID 56 (L): H 8.818 8.818 8.385 0.433 RESID 57 (G): N 107.077 107.077 103.789 3.288 RESID 57 (G): CA 45.195 45.195 44.803 0.392 RESID 57 (G): H 8.072 8.072 8.391 -0.319 RESID 58 (Y): N 115.734 115.734 121.531 -5.797 RESID 58 (Y): HA 5.191 5.191 5.021 0.170 RESID 58 (Y): CA 57.850 57.850 54.939 2.911 RESID 58 (Y): CB 40.674 40.674 38.466 2.208 RESID 58 (Y): H 8.348 8.348 8.677 -0.329 RESID 59 (F): N 118.174 118.174 121.154 -2.980 RESID 59 (F): HA 5.037 5.037 4.578 0.459 RESID 59 (F): CA 56.315 56.315 56.085 0.230 RESID 59 (F): CB 41.590 41.590 41.312 0.278 RESID 59 (F): H 9.136 9.136 7.897 1.239 RESID 60 (G): N 106.839 106.839 107.633 -0.794 RESID 60 (G): CA 43.161 43.161 43.362 -0.201 RESID 60 (G): H 8.594 8.594 8.389 0.205 RESID 61 (R): N 119.161 119.161 119.049 0.112 RESID 61 (R): HA 4.003 4.003 4.069 -0.066 RESID 61 (R): CA 57.419 57.419 57.115 0.304 RESID 61 (R): CB 30.298 30.298 30.755 -0.456 RESID 61 (R): H 8.833 8.833 8.515 0.318 RESID 62 (G): N 112.714 112.714 112.508 0.206 RESID 62 (G): CA 45.501 45.501 45.662 -0.161 RESID 62 (G): H 10.418 10.418 10.073 0.345 RESID 63 (K): N 120.687 120.687 120.860 -0.173 RESID 63 (K): HA 4.386 4.386 4.054 0.332 RESID 63 (K): CA 57.120 57.120 57.789 -0.669 RESID 63 (K): CB 34.862 34.862 32.597 2.265 RESID 63 (K): H 7.706 7.706 8.264 -0.558 RESID 64 (M): N 117.704 117.704 117.551 0.153 RESID 64 (M): HA 4.608 4.608 4.143 0.465 RESID 64 (M): CA 51.959 51.959 52.109 -0.150 RESID 64 (M): CB 33.012 33.012 33.475 -0.463 RESID 64 (M): H 9.046 9.046 7.785 1.261 RESID 65 (V): N 113.540 113.540 118.503 -4.963 RESID 65 (V): HA 4.213 4.213 4.077 0.136 RESID 65 (V): CA 62.340 62.340 61.810 0.530 RESID 65 (V): CB 32.801 32.801 33.101 -0.300 RESID 65 (V): H 8.043 8.043 8.072 -0.029 RESID 66 (K): N 124.592 124.592 124.017 0.575 RESID 66 (K): HA 4.203 4.203 4.378 -0.175 RESID 66 (K): CA 61.422 61.422 61.089 0.333 RESID 66 (K): CB 30.433 30.433 29.764 0.669 RESID 66 (K): H 8.877 8.877 8.966 -0.088 RESID 67 (P): HA 4.451 4.451 4.320 0.131 RESID 67 (P): CA 66.049 66.049 66.157 -0.108 RESID 67 (P): CB 31.251 31.251 31.206 0.045 RESID 68 (F): N 115.149 115.149 120.171 -5.022 RESID 68 (F): HA 3.687 3.687 4.056 -0.369 RESID 68 (F): CA 60.756 60.756 61.523 -0.767 RESID 68 (F): CB 40.182 40.182 38.881 1.301 RESID 68 (F): H 6.997 6.997 7.798 -0.801 RESID 69 (E): N 119.933 119.933 119.592 0.341 RESID 69 (E): HA 3.996 3.996 4.059 -0.063 RESID 69 (E): CA 60.964 60.964 60.252 0.712 RESID 69 (E): CB 30.925 30.925 29.599 1.326 RESID 69 (E): H 8.562 8.562 8.838 -0.276 RESID 70 (D): N 116.956 116.956 120.392 -3.436 RESID 70 (D): HA 4.385 4.385 4.480 -0.095 RESID 70 (D): CA 57.173 57.173 57.595 -0.422 RESID 70 (D): CB 40.188 40.188 40.767 -0.579 RESID 70 (D): H 9.074 9.074 8.651 0.423 RESID 71 (A): N 117.745 117.745 121.320 -3.575 RESID 71 (A): HA 4.172 4.172 4.057 0.115 RESID 71 (A): CA 54.315 54.315 55.049 -0.734 RESID 71 (A): CB 20.502 20.502 18.130 2.372 RESID 71 (A): H 6.888 6.888 8.041 -1.153 RESID 72 (A): N 120.783 120.783 122.174 -1.391 RESID 72 (A): HA 3.746 3.746 3.932 -0.186 RESID 72 (A): CA 55.393 55.393 54.950 0.443 RESID 72 (A): CB 19.084 19.084 18.724 0.360 RESID 72 (A): H 8.860 8.860 7.967 0.893 RESID 73 (F): N 110.353 110.353 115.358 -5.005 RESID 73 (F): HA 4.021 4.021 4.171 -0.150 RESID 73 (F): CA 61.566 61.566 61.926 -0.360 RESID 73 (F): CB 38.327 38.327 38.819 -0.492 RESID 73 (F): H 8.275 8.275 8.086 0.189 RESID 74 (R): N 116.189 116.189 119.088 -2.899 RESID 74 (R): HA 4.474 4.474 4.089 0.385 RESID 74 (R): CA 56.367 56.367 59.331 -2.964 RESID 74 (R): CB 31.700 31.700 30.596 1.104 RESID 74 (R): H 7.047 7.047 8.101 -1.054 RESID 75 (L): N 119.425 119.425 117.902 1.523 RESID 75 (L): HA 4.279 4.279 4.544 -0.265 RESID 75 (L): CA 55.001 55.001 53.880 1.121 RESID 75 (L): CB 43.145 43.145 40.633 2.512 RESID 75 (L): H 7.033 7.033 8.408 -1.375 RESID 76 (Q): N 121.205 121.205 120.672 0.533 RESID 76 (Q): HA 4.407 4.407 3.876 0.531 RESID 76 (Q): CA 54.459 54.459 59.143 -4.684 RESID 76 (Q): CB 29.620 29.620 28.367 1.253 RESID 76 (Q): H 9.087 9.087 7.761 1.326 RESID 77 (V): N 121.809 121.809 117.597 4.212 RESID 77 (V): HA 4.403 4.403 3.678 0.725 RESID 77 (V): CA 67.583 67.583 64.706 2.877 RESID 77 (V): CB 28.616 28.616 32.064 -3.448 RESID 77 (V): H 8.901 8.901 7.820 1.081 RESID 78 (G): N 117.559 117.559 104.758 12.801 RESID 78 (G): CA 45.133 45.133 44.691 0.441 RESID 78 (G): H 9.049 9.049 8.073 0.976 RESID 79 (E): N 122.304 122.304 120.113 2.191 RESID 79 (E): HA 4.267 4.267 4.470 -0.203 RESID 79 (E): CA 56.547 56.547 56.078 0.469 RESID 79 (E): CB 32.290 32.290 31.084 1.206 RESID 79 (E): H 8.093 8.093 7.911 0.182 RESID 80 (V): N 122.253 122.253 119.793 2.460 RESID 80 (V): HA 5.046 5.046 4.361 0.685 RESID 80 (V): CA 60.322 60.322 61.816 -1.494 RESID 80 (V): CB 33.557 33.557 32.465 1.092 RESID 80 (V): H 8.133 8.133 8.351 -0.218 RESID 81 (S): N 125.484 125.484 122.744 2.740 RESID 81 (S): HA 4.346 4.346 4.348 -0.002 RESID 81 (S): CA 59.316 59.316 58.620 0.696 RESID 81 (S): CB 65.988 65.988 64.299 1.689 RESID 81 (S): H 9.927 9.927 9.012 0.915 RESID 82 (E): N 116.381 116.381 122.145 -5.764 RESID 82 (E): HA 4.623 4.623 4.574 0.049 RESID 82 (E): CA 55.651 55.651 54.690 0.961 RESID 82 (E): CB 28.330 28.330 28.873 -0.543 RESID 82 (E): H 7.986 7.986 8.589 -0.603 RESID 83 (P): HA 4.733 4.733 4.434 0.299 RESID 83 (P): CA 63.682 63.682 62.901 0.781 RESID 83 (P): CB 31.442 31.442 32.216 -0.774 RESID 84 (V): N 127.594 127.594 124.529 3.065 RESID 84 (V): HA 4.361 4.361 4.408 -0.047 RESID 84 (V): CA 61.251 61.251 60.429 0.822 RESID 84 (V): CB 35.610 35.610 33.363 2.247 RESID 84 (V): H 9.630 9.630 8.925 0.705 RESID 85 (K): N 130.184 130.184 130.249 -0.065 RESID 85 (K): HA 4.280 4.280 4.577 -0.297 RESID 85 (K): CA 56.161 56.161 55.666 0.495 RESID 85 (K): CB 33.684 33.684 32.934 0.750 RESID 85 (K): H 8.827 8.827 8.792 0.035 RESID 86 (S): N 125.071 125.071 121.983 3.088 RESID 86 (S): HA 4.925 4.925 4.864 0.061 RESID 86 (S): CA 56.939 56.939 56.540 0.399 RESID 86 (S): CB 67.836 67.836 66.655 1.181 RESID 86 (S): H 9.594 9.594 8.896 0.698 RESID 87 (E): N 118.510 118.510 120.040 -1.530 RESID 87 (E): HA 4.120 4.120 4.102 0.018 RESID 87 (E): CA 58.085 58.085 58.818 -0.733 RESID 87 (E): CB 29.380 29.380 29.539 -0.159 RESID 87 (E): H 9.615 9.615 9.017 0.598 RESID 88 (F): N 118.385 118.385 117.580 0.805 RESID 88 (F): HA 4.539 4.539 4.300 0.239 RESID 88 (F): CA 58.501 58.501 59.829 -1.328 RESID 88 (F): CB 40.159 40.159 39.994 0.165 RESID 88 (F): H 8.817 8.817 8.077 0.740 RESID 89 (G): N 107.269 107.269 103.713 3.556 RESID 89 (G): CA 45.088 45.088 44.897 0.191 RESID 89 (G): H 7.405 7.405 8.000 -0.595 RESID 90 (Y): N 119.181 119.181 121.538 -2.357 RESID 90 (Y): HA 5.080 5.080 5.125 -0.045 RESID 90 (Y): CA 57.336 57.336 57.801 -0.465 RESID 90 (Y): CB 41.829 41.829 39.455 2.374 RESID 90 (Y): H 9.119 9.119 7.993 1.126 RESID 91 (H): N 120.399 120.399 123.563 -3.164 RESID 91 (H): HA 5.557 5.557 5.400 0.157 RESID 91 (H): CA 54.446 54.446 55.134 -0.688 RESID 91 (H): CB 31.297 31.297 32.402 -1.105 RESID 91 (H): H 9.879 9.879 9.659 0.220 RESID 92 (V): N 122.606 122.606 124.192 -1.586 RESID 92 (V): HA 3.987 3.987 4.459 -0.472 RESID 92 (V): CA 63.928 63.928 61.221 2.707 RESID 92 (V): CB 33.222 33.222 33.850 -0.628 RESID 92 (V): H 9.102 9.102 9.066 0.036 RESID 93 (I): N 128.087 128.087 128.037 0.050 RESID 93 (I): HA 4.779 4.779 5.059 -0.280 RESID 93 (I): CA 60.936 60.936 60.023 0.913 RESID 93 (I): CB 41.772 41.772 40.942 0.830 RESID 93 (I): H 8.623 8.623 8.845 -0.222 RESID 94 (K): N 125.877 125.877 126.384 -0.507 RESID 94 (K): HA 5.311 5.311 5.106 0.205 RESID 94 (K): CA 54.233 54.233 53.464 0.769 RESID 94 (K): CB 36.488 36.488 36.466 0.022 RESID 94 (K): H 8.881 8.881 8.643 0.238 RESID 95 (R): N 126.274 126.274 125.087 1.187 RESID 95 (R): HA 5.023 5.023 4.330 0.693 RESID 95 (R): CA 56.014 56.014 56.093 -0.079 RESID 95 (R): CB 29.757 29.757 30.937 -1.180 RESID 95 (R): H 7.955 7.955 7.854 0.101 RESID 96 (L): N 129.551 129.551 125.129 4.422 RESID 96 (L): HA 4.587 4.587 4.678 -0.091 RESID 96 (L): CA 54.521 54.521 53.651 0.869 RESID 96 (L): CB 44.384 44.384 45.334 -0.950 RESID 96 (L): H 9.017 9.017 8.713 0.304 N HA C CA CB H RESID 3 (M): ----- -0.413 ----- 2.206 -1.906 ----- RESID 4 (G): ----- ----- ----- 0.140 ----- ----- RESID 5 (S): ----- -0.259 ----- 1.739 -0.038 ----- RESID 7 (A): ----- -0.108 ----- 1.060 0.250 ----- RESID 8 (D): 1.232 0.120 ----- -0.428 1.017 -0.173 RESID 9 (K): -0.787 0.546 ----- -0.474 2.103 0.229 RESID 10 (I): -6.087 0.506 ----- 1.822 4.494 0.084 RESID 11 (K): -6.636 0.120 ----- -2.580 1.830 -0.765 RESID 12 (C): -5.273 0.359 ----- 0.377 2.334 -2.233 RESID 13 (S): 0.802 -0.062 ----- -1.256 1.034 0.179 RESID 14 (H): -1.446 0.180 ----- 0.636 3.557 0.283 RESID 15 (I): 0.362 -0.688 ----- 2.085 0.288 -0.239 RESID 16 (L): 0.764 -0.227 ----- -1.061 1.846 -0.816 RESID 17 (V): 0.630 0.300 ----- -0.497 -0.149 -0.130 RESID 18 (K): -1.524 0.203 ----- 0.159 1.400 0.376 RESID 19 (K): -3.655 0.621 ----- 0.364 1.224 -0.105 RESID 20 (Q): 2.673 1.266 ----- -0.027 -0.214 0.565 RESID 21 (G): ----- ----- ----- 0.308 ----- ----- RESID 22 (E): -2.690 0.125 ----- -1.357 0.383 -1.540 RESID 23 (A): 0.714 -0.191 ----- -0.587 -0.614 -0.548 RESID 24 (L): -1.034 -0.155 ----- 0.830 0.993 -0.503 RESID 25 (A): -1.040 0.206 ----- -0.396 -0.381 -1.054 RESID 26 (V): 2.289 -0.373 ----- 1.883 1.319 -0.573 RESID 27 (Q): -2.843 -0.026 ----- 0.828 1.365 -0.623 RESID 28 (E): 0.450 -0.113 ----- 1.067 0.309 -0.408 RESID 29 (R): 0.364 0.113 ----- 0.797 1.412 -0.045 RESID 30 (L): 1.910 -0.081 ----- -0.373 0.354 -0.263 RESID 31 (K): 3.981 -0.041 ----- 1.173 0.904 0.697 RESID 32 (A): 0.058 0.168 ----- -0.538 -0.539 -0.087 RESID 33 (G): 0.184 ----- ----- 0.250 ----- -0.095 RESID 34 (E): 0.293 -0.003 ----- 1.924 0.188 0.112 RESID 35 (K): -0.240 -0.089 ----- -0.204 0.121 0.212 RESID 36 (F): 1.313 -0.540 ----- 0.286 0.953 -0.038 RESID 37 (G): -2.378 ----- ----- 0.445 ----- 0.303 RESID 38 (K): -2.256 0.035 ----- -0.243 0.265 -1.367 RESID 39 (L): 0.194 -0.069 ----- -0.020 1.120 -0.288 RESID 40 (A): -1.641 -0.199 ----- 0.844 -1.205 0.008 RESID 41 (K): -0.464 -0.153 ----- 1.343 0.474 -0.594 RESID 42 (E): -0.674 -0.065 ----- 0.367 1.104 -0.200 RESID 43 (L): -0.995 -0.097 ----- 1.140 2.338 0.206 RESID 44 (S): -6.130 0.309 ----- -2.277 1.832 0.841 RESID 45 (I): 2.178 0.370 ----- -0.007 -0.892 0.631 RESID 46 (D): -1.931 -0.340 ----- -0.052 -0.130 -0.197 RESID 47 (G): 1.793 ----- ----- 0.337 ----- 0.515 RESID 48 (G): -3.179 ----- ----- -0.335 ----- 0.225 RESID 49 (S): -7.617 0.287 ----- -2.259 2.229 -1.561 RESID 50 (A): 5.521 -0.211 ----- 1.948 1.374 0.384 RESID 51 (K): -6.604 0.145 ----- -1.225 -0.067 -0.535 RESID 52 (R): 1.945 0.333 ----- -1.340 -0.579 0.167 RESID 53 (D): 0.027 0.079 ----- 0.684 -0.302 -0.147 RESID 54 (G): -0.730 ----- ----- -0.398 ----- -0.859 RESID 55 (S): -6.124 0.078 ----- 0.845 1.979 -0.593 RESID 56 (L): 2.634 0.465 ----- -2.639 1.001 0.433 RESID 57 (G): 3.288 ----- ----- 0.392 ----- -0.319 RESID 58 (Y): -5.797 0.170 ----- 2.911 2.208 -0.329 RESID 59 (F): -2.980 0.459 ----- 0.230 0.278 1.239 RESID 60 (G): -0.794 ----- ----- -0.201 ----- 0.205 RESID 61 (R): 0.112 -0.066 ----- 0.304 -0.456 0.318 RESID 62 (G): 0.206 ----- ----- -0.161 ----- 0.345 RESID 63 (K): -0.173 0.332 ----- -0.669 2.265 -0.558 RESID 64 (M): 0.153 0.465 ----- -0.150 -0.463 1.261 RESID 65 (V): -4.963 0.136 ----- 0.530 -0.300 -0.029 RESID 66 (K): 0.575 -0.175 ----- 0.333 0.669 -0.088 RESID 67 (P): ----- 0.131 ----- -0.108 0.045 ----- RESID 68 (F): -5.022 -0.369 ----- -0.767 1.301 -0.801 RESID 69 (E): 0.341 -0.063 ----- 0.712 1.326 -0.276 RESID 70 (D): -3.436 -0.095 ----- -0.422 -0.579 0.423 RESID 71 (A): -3.575 0.115 ----- -0.734 2.372 -1.153 RESID 72 (A): -1.391 -0.186 ----- 0.443 0.360 0.893 RESID 73 (F): -5.005 -0.150 ----- -0.360 -0.492 0.189 RESID 74 (R): -2.899 0.385 ----- -2.964 1.104 -1.054 RESID 75 (L): 1.523 -0.265 ----- 1.121 2.512 -1.375 RESID 76 (Q): 0.533 0.531 ----- -4.684 1.253 1.326 RESID 77 (V): 4.212 0.725 ----- 2.877 -3.448 1.081 RESID 78 (G): 12.801 ----- ----- 0.441 ----- 0.976 RESID 79 (E): 2.191 -0.203 ----- 0.469 1.206 0.182 RESID 80 (V): 2.460 0.685 ----- -1.494 1.092 -0.218 RESID 81 (S): 2.740 -0.002 ----- 0.696 1.689 0.915 RESID 82 (E): -5.764 0.049 ----- 0.961 -0.543 -0.603 RESID 83 (P): ----- 0.299 ----- 0.781 -0.774 ----- RESID 84 (V): 3.065 -0.047 ----- 0.822 2.247 0.705 RESID 85 (K): -0.065 -0.297 ----- 0.495 0.750 0.035 RESID 86 (S): 3.088 0.061 ----- 0.399 1.181 0.698 RESID 87 (E): -1.530 0.018 ----- -0.733 -0.159 0.598 RESID 88 (F): 0.805 0.239 ----- -1.328 0.165 0.740 RESID 89 (G): 3.556 ----- ----- 0.191 ----- -0.595 RESID 90 (Y): -2.357 -0.045 ----- -0.465 2.374 1.126 RESID 91 (H): -3.164 0.157 ----- -0.688 -1.105 0.220 RESID 92 (V): -1.586 -0.472 ----- 2.707 -0.628 0.036 RESID 93 (I): 0.050 -0.280 ----- 0.913 0.830 -0.222 RESID 94 (K): -0.507 0.205 ----- 0.769 0.022 0.238 RESID 95 (R): 1.187 0.693 ----- -0.079 -1.180 0.101 RESID 96 (L): 4.422 -0.091 ----- 0.869 -0.950 0.304 DATA CS_STAT_INFO N RMS: 3.256 ppm Count: 86 Average Difference: 0.528 +/- 3.232 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 106 Average Difference: -0.114 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.234 ppm Count: 94 Average Difference: -0.131 +/- 1.234 ppm DATA CS_STAT_INFO CB RMS: 1.397 ppm Count: 82 Average Difference: -0.641 +/- 1.249 ppm DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 86 Average Difference: 0.042 +/- 0.681 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.470 4.470 4.487 -0.017 RESID 2 (P): CA 63.246 63.246 63.105 0.141 RESID 2 (P): CB 32.388 32.388 32.402 -0.014 RESID 3 (M): HA 4.476 4.476 4.646 -0.170 RESID 3 (M): CA 56.002 56.002 55.614 0.388 RESID 3 (M): CB 32.025 32.025 34.313 -2.288 RESID 4 (G): CA 45.433 45.433 45.492 -0.059 RESID 5 (S): HA 4.427 4.427 4.759 -0.332 RESID 5 (S): CA 58.631 58.631 55.441 3.190 RESID 5 (S): CB 64.117 64.117 64.079 0.038 RESID 7 (A): HA 4.425 4.425 4.543 -0.118 RESID 7 (A): CA 52.645 52.645 51.141 1.504 RESID 7 (A): CB 19.616 19.616 17.995 1.621 RESID 8 (D): N 119.103 119.103 120.134 -1.031 RESID 8 (D): HA 4.621 4.621 4.793 -0.172 RESID 8 (D): CA 55.170 55.170 56.852 -1.682 RESID 8 (D): CB 41.375 41.375 41.670 -0.295 RESID 8 (D): H 8.353 8.353 7.900 0.453 RESID 9 (K): N 117.781 117.781 118.561 -0.780 RESID 9 (K): HA 4.966 4.966 4.707 0.259 RESID 9 (K): CA 55.367 55.367 55.794 -0.427 RESID 9 (K): CB 36.080 36.080 34.517 1.563 RESID 9 (K): H 7.858 7.858 7.365 0.493 RESID 10 (I): N 114.675 114.675 120.644 -5.969 RESID 10 (I): HA 4.514 4.514 3.992 0.522 RESID 10 (I): CA 59.560 59.560 59.892 -0.332 RESID 10 (I): CB 42.395 42.395 38.626 3.769 RESID 10 (I): H 8.254 8.254 8.280 -0.026 RESID 11 (K): N 121.626 121.626 128.008 -6.382 RESID 11 (K): HA 4.791 4.791 4.682 0.109 RESID 11 (K): CA 53.911 53.911 56.028 -2.117 RESID 11 (K): CB 33.603 33.603 32.082 1.521 RESID 11 (K): H 7.974 7.974 8.682 -0.708 RESID 12 (C): N 118.054 118.054 123.430 -5.376 RESID 12 (C): HA 5.638 5.638 5.363 0.275 RESID 12 (C): CA 56.658 56.658 56.194 0.464 RESID 12 (C): CB 33.625 33.625 30.867 2.758 RESID 12 (C): H 7.256 7.256 9.190 -1.934 RESID 13 (S): N 117.042 117.042 115.944 1.098 RESID 13 (S): HA 5.625 5.625 5.691 -0.066 RESID 13 (S): CA 56.017 56.017 57.334 -1.317 RESID 13 (S): CB 66.920 66.920 65.793 1.127 RESID 13 (S): H 9.186 9.186 9.006 0.180 RESID 14 (H): N 119.162 119.162 121.037 -1.875 RESID 14 (H): HA 6.410 6.410 6.213 0.197 RESID 14 (H): CA 54.594 54.594 54.531 0.063 RESID 14 (H): CB 37.623 37.623 34.203 3.420 RESID 14 (H): H 9.902 9.902 9.476 0.426 RESID 15 (I): N 121.809 121.809 121.877 -0.068 RESID 15 (I): HA 3.437 3.437 4.073 -0.636 RESID 15 (I): CA 61.876 61.876 59.917 1.959 RESID 15 (I): CB 41.793 41.793 41.564 0.229 RESID 15 (I): H 8.913 8.913 9.144 -0.231 RESID 16 (L): N 129.008 129.008 130.286 -1.278 RESID 16 (L): HA 5.018 5.018 5.068 -0.050 RESID 16 (L): CA 52.663 52.663 53.542 -0.879 RESID 16 (L): CB 45.016 45.016 43.206 1.810 RESID 16 (L): H 7.632 7.632 8.392 -0.760 RESID 17 (V): N 117.991 117.991 122.439 -4.448 RESID 17 (V): HA 4.959 4.959 4.599 0.360 RESID 17 (V): CA 58.841 58.841 59.361 -0.520 RESID 17 (V): CB 34.789 34.789 34.856 -0.067 RESID 17 (V): H 9.025 9.025 9.078 -0.053 RESID 18 (K): N 119.296 119.296 121.367 -2.071 RESID 18 (K): HA 4.401 4.401 4.142 0.259 RESID 18 (K): CA 59.373 59.373 58.945 0.428 RESID 18 (K): CB 34.310 34.310 32.936 1.374 RESID 18 (K): H 8.781 8.781 8.570 0.211 RESID 19 (K): N 114.107 114.107 118.320 -4.213 RESID 19 (K): HA 4.835 4.835 4.552 0.283 RESID 19 (K): CA 54.725 54.725 54.092 0.633 RESID 19 (K): CB 35.804 35.804 34.245 1.559 RESID 19 (K): H 8.023 8.023 8.040 -0.017 RESID 20 (Q): N 125.662 125.662 122.279 3.383 RESID 20 (Q): HA 4.854 4.854 3.697 1.157 RESID 20 (Q): CA 59.435 59.435 59.966 -0.531 RESID 20 (Q): CB 27.969 27.969 28.065 -0.096 RESID 20 (Q): H 8.795 8.795 8.679 0.116 RESID 21 (G): CA 46.997 46.997 46.903 0.094 RESID 22 (E): N 119.712 119.712 122.646 -2.934 RESID 22 (E): HA 4.115 4.115 3.948 0.167 RESID 22 (E): CA 58.122 58.122 59.068 -0.946 RESID 22 (E): CB 29.716 29.716 29.383 0.333 RESID 22 (E): H 6.765 6.765 7.464 -0.699 RESID 23 (A): N 124.106 124.106 122.747 1.359 RESID 23 (A): HA 3.768 3.768 3.982 -0.214 RESID 23 (A): CA 54.905 54.905 55.357 -0.452 RESID 23 (A): CB 17.803 17.803 18.513 -0.710 RESID 23 (A): H 7.461 7.461 7.853 -0.392 RESID 24 (L): N 118.772 118.772 119.106 -0.334 RESID 24 (L): HA 4.179 4.179 3.916 0.263 RESID 24 (L): CA 57.837 57.837 57.716 0.121 RESID 24 (L): CB 41.204 41.204 41.613 -0.409 RESID 24 (L): H 7.989 7.989 8.304 -0.315 RESID 25 (A): N 121.590 121.590 122.366 -0.776 RESID 25 (A): HA 4.196 4.196 4.005 0.191 RESID 25 (A): CA 55.196 55.196 55.523 -0.327 RESID 25 (A): CB 17.897 17.897 18.134 -0.237 RESID 25 (A): H 7.472 7.472 8.563 -1.091 RESID 26 (V): N 118.603 118.603 117.078 1.525 RESID 26 (V): HA 3.270 3.270 3.652 -0.382 RESID 26 (V): CA 67.307 67.307 65.468 1.839 RESID 26 (V): CB 31.412 31.412 30.162 1.250 RESID 26 (V): H 7.633 7.633 8.226 -0.593 RESID 27 (Q): N 117.799 117.799 120.981 -3.182 RESID 27 (Q): HA 3.956 3.956 3.956 0.000 RESID 27 (Q): CA 60.299 60.299 59.754 0.545 RESID 27 (Q): CB 29.820 29.820 28.725 1.095 RESID 27 (Q): H 8.000 8.000 8.290 -0.290 RESID 28 (E): N 118.775 118.775 118.608 0.167 RESID 28 (E): HA 4.017 4.017 4.052 -0.035 RESID 28 (E): CA 59.575 59.575 59.036 0.539 RESID 28 (E): CB 29.610 29.610 29.655 -0.045 RESID 28 (E): H 8.107 8.107 8.330 -0.223 RESID 29 (R): N 121.360 121.360 119.814 1.546 RESID 29 (R): HA 4.126 4.126 4.035 0.091 RESID 29 (R): CA 60.074 60.074 59.173 0.901 RESID 29 (R): CB 31.381 31.381 30.195 1.186 RESID 29 (R): H 8.084 8.084 8.120 -0.036 RESID 30 (L): N 120.289 120.289 120.215 0.074 RESID 30 (L): HA 4.335 4.335 4.227 0.108 RESID 30 (L): CA 57.672 57.672 58.078 -0.406 RESID 30 (L): CB 41.740 41.740 41.390 0.350 RESID 30 (L): H 8.379 8.379 8.726 -0.347 RESID 31 (K): N 122.554 122.554 118.174 4.380 RESID 31 (K): HA 4.053 4.053 4.146 -0.093 RESID 31 (K): CA 59.429 59.429 57.947 1.482 RESID 31 (K): CB 32.319 32.319 31.067 1.252 RESID 31 (K): H 8.280 8.280 7.669 0.611 RESID 32 (A): N 119.271 119.271 120.303 -1.032 RESID 32 (A): HA 4.378 4.378 4.430 -0.052 RESID 32 (A): CA 52.576 52.576 51.908 0.668 RESID 32 (A): CB 18.821 18.821 19.032 -0.211 RESID 32 (A): H 7.557 7.557 7.977 -0.420 RESID 33 (G): N 105.104 105.104 107.302 -2.198 RESID 33 (G): CA 44.745 44.745 44.952 -0.207 RESID 33 (G): H 7.758 7.758 8.230 -0.472 RESID 34 (E): N 121.024 121.024 120.894 0.130 RESID 34 (E): HA 4.279 4.279 4.376 -0.097 RESID 34 (E): CA 58.172 58.172 55.874 2.298 RESID 34 (E): CB 30.736 30.736 30.831 -0.095 RESID 34 (E): H 7.871 7.871 7.539 0.332 RESID 35 (K): N 121.214 121.214 121.670 -0.456 RESID 35 (K): HA 4.265 4.265 4.283 -0.018 RESID 35 (K): CA 56.317 56.317 56.575 -0.258 RESID 35 (K): CB 33.062 33.062 32.642 0.420 RESID 35 (K): H 8.776 8.776 8.588 0.188 RESID 36 (F): N 125.726 125.726 128.059 -2.333 RESID 36 (F): HA 3.643 3.643 4.178 -0.535 RESID 36 (F): CA 62.830 62.830 62.082 0.748 RESID 36 (F): CB 40.295 40.295 39.200 1.095 RESID 36 (F): H 8.972 8.972 8.922 0.050 RESID 37 (G): N 103.959 103.959 106.504 -2.545 RESID 37 (G): CA 47.345 47.345 46.961 0.385 RESID 37 (G): H 9.123 9.123 8.650 0.473 RESID 38 (K): N 120.432 120.432 122.677 -2.245 RESID 38 (K): HA 4.058 4.058 4.025 0.033 RESID 38 (K): CA 59.029 59.029 59.182 -0.153 RESID 38 (K): CB 32.655 32.655 32.355 0.300 RESID 38 (K): H 6.683 6.683 8.062 -1.379 RESID 39 (L): N 119.598 119.598 119.351 0.247 RESID 39 (L): HA 3.907 3.907 4.068 -0.161 RESID 39 (L): CA 57.614 57.614 57.589 0.025 RESID 39 (L): CB 41.744 41.744 40.372 1.372 RESID 39 (L): H 7.754 7.754 7.953 -0.199 RESID 40 (A): N 121.385 121.385 123.221 -1.836 RESID 40 (A): HA 3.772 3.772 3.952 -0.180 RESID 40 (A): CA 55.875 55.875 54.939 0.936 RESID 40 (A): CB 17.185 17.185 18.417 -1.232 RESID 40 (A): H 8.437 8.437 8.409 0.028 RESID 41 (K): N 116.991 116.991 116.965 0.026 RESID 41 (K): HA 3.922 3.922 4.025 -0.103 RESID 41 (K): CA 59.759 59.759 59.297 0.462 RESID 41 (K): CB 32.611 32.611 32.506 0.105 RESID 41 (K): H 7.681 7.681 8.303 -0.622 RESID 42 (E): N 117.121 117.121 117.501 -0.380 RESID 42 (E): HA 4.028 4.028 4.108 -0.080 RESID 42 (E): CA 59.060 59.060 58.576 0.484 RESID 42 (E): CB 31.495 31.495 30.157 1.338 RESID 42 (E): H 7.796 7.796 7.986 -0.190 RESID 43 (L): N 112.754 112.754 117.248 -4.494 RESID 43 (L): HA 4.539 4.539 4.388 0.151 RESID 43 (L): CA 55.177 55.177 55.582 -0.405 RESID 43 (L): CB 45.062 45.062 43.361 1.701 RESID 43 (L): H 8.305 8.305 8.087 0.218 RESID 44 (S): N 110.514 110.514 113.598 -3.084 RESID 44 (S): HA 4.707 4.707 4.520 0.187 RESID 44 (S): CA 57.490 57.490 59.849 -2.359 RESID 44 (S): CB 65.461 65.461 63.489 1.972 RESID 44 (S): H 8.255 8.255 7.397 0.858 RESID 45 (I): N 120.438 120.438 116.049 4.389 RESID 45 (I): HA 4.419 4.419 4.263 0.156 RESID 45 (I): CA 61.859 61.859 60.558 1.301 RESID 45 (I): CB 37.129 37.129 38.171 -1.042 RESID 45 (I): H 9.238 9.238 8.656 0.582 RESID 46 (D): N 120.068 120.068 122.622 -2.554 RESID 46 (D): HA 4.378 4.378 4.681 -0.303 RESID 46 (D): CA 52.752 52.752 52.998 -0.246 RESID 46 (D): CB 40.416 40.416 40.958 -0.542 RESID 46 (D): H 7.488 7.488 7.653 -0.165 RESID 47 (G): N 114.910 114.910 113.367 1.543 RESID 47 (G): CA 47.318 47.318 47.019 0.299 RESID 47 (G): H 8.562 8.562 8.046 0.516 RESID 48 (G): N 106.725 106.725 110.049 -3.324 RESID 48 (G): CA 46.626 46.626 47.051 -0.425 RESID 48 (G): H 8.328 8.328 8.154 0.174 RESID 49 (S): N 110.646 110.646 118.277 -7.631 RESID 49 (S): HA 4.560 4.560 4.362 0.198 RESID 49 (S): CA 59.559 59.559 61.666 -2.107 RESID 49 (S): CB 65.469 65.469 63.005 2.464 RESID 49 (S): H 7.255 7.255 8.913 -1.658 RESID 50 (A): N 130.821 130.821 125.853 4.968 RESID 50 (A): HA 3.826 3.826 3.978 -0.152 RESID 50 (A): CA 56.870 56.870 55.102 1.768 RESID 50 (A): CB 19.385 19.385 17.977 1.408 RESID 50 (A): H 8.571 8.571 8.324 0.247 RESID 51 (K): N 110.700 110.700 118.247 -7.547 RESID 51 (K): HA 4.237 4.237 4.047 0.190 RESID 51 (K): CA 57.587 57.587 59.243 -1.657 RESID 51 (K): CB 32.118 32.118 32.371 -0.253 RESID 51 (K): H 7.761 7.761 8.386 -0.625 RESID 52 (R): N 120.280 120.280 117.356 2.924 RESID 52 (R): HA 4.787 4.787 4.458 0.329 RESID 52 (R): CA 54.202 54.202 55.488 -1.286 RESID 52 (R): CB 29.504 29.504 30.236 -0.732 RESID 52 (R): H 7.650 7.650 7.404 0.246 RESID 53 (D): N 117.809 117.809 118.233 -0.424 RESID 53 (D): HA 4.401 4.401 4.353 0.048 RESID 53 (D): CA 56.347 56.347 55.572 0.775 RESID 53 (D): CB 38.622 38.622 39.346 -0.724 RESID 53 (D): H 8.157 8.157 7.898 0.259 RESID 54 (G): N 104.041 104.041 104.482 -0.441 RESID 54 (G): CA 45.628 45.628 46.206 -0.578 RESID 54 (G): H 8.279 8.279 9.096 -0.817 RESID 55 (S): N 113.436 113.436 118.892 -5.456 RESID 55 (S): HA 4.578 4.578 4.280 0.298 RESID 55 (S): CA 59.851 59.851 58.912 0.939 RESID 55 (S): CB 64.102 64.102 62.318 1.784 RESID 55 (S): H 7.524 7.524 7.801 -0.277 RESID 56 (L): N 126.328 126.328 123.960 2.368 RESID 56 (L): HA 4.491 4.491 4.033 0.458 RESID 56 (L): CA 54.138 54.138 56.590 -2.453 RESID 56 (L): CB 43.260 43.260 42.213 1.047 RESID 56 (L): H 8.818 8.818 8.297 0.521 RESID 57 (G): N 107.077 107.077 104.164 2.913 RESID 57 (G): CA 45.195 45.195 44.557 0.638 RESID 57 (G): H 8.072 8.072 8.089 -0.017 RESID 58 (Y): N 115.734 115.734 119.538 -3.804 RESID 58 (Y): HA 5.191 5.191 4.946 0.245 RESID 58 (Y): CA 57.850 57.850 55.285 2.564 RESID 58 (Y): CB 40.674 40.674 38.235 2.439 RESID 58 (Y): H 8.348 8.348 7.221 1.127 RESID 59 (F): N 118.174 118.174 119.526 -1.352 RESID 59 (F): HA 5.037 5.037 4.965 0.072 RESID 59 (F): CA 56.315 56.315 56.169 0.146 RESID 59 (F): CB 41.590 41.590 41.823 -0.233 RESID 59 (F): H 9.136 9.136 8.126 1.010 RESID 60 (G): N 106.839 106.839 108.632 -1.793 RESID 60 (G): CA 43.161 43.161 44.425 -1.264 RESID 60 (G): H 8.594 8.594 8.830 -0.236 RESID 61 (R): N 119.161 119.161 122.670 -3.509 RESID 61 (R): HA 4.003 4.003 4.338 -0.335 RESID 61 (R): CA 57.419 57.419 55.394 2.025 RESID 61 (R): CB 30.298 30.298 29.870 0.428 RESID 61 (R): H 8.833 8.833 8.460 0.373 RESID 62 (G): N 112.714 112.714 112.748 -0.034 RESID 62 (G): CA 45.501 45.501 45.193 0.308 RESID 62 (G): H 10.418 10.418 8.861 1.557 RESID 63 (K): N 120.687 120.687 121.745 -1.058 RESID 63 (K): HA 4.386 4.386 4.118 0.268 RESID 63 (K): CA 57.120 57.120 57.927 -0.807 RESID 63 (K): CB 34.862 34.862 33.047 1.815 RESID 63 (K): H 7.706 7.706 7.873 -0.167 RESID 64 (M): N 117.704 117.704 117.106 0.598 RESID 64 (M): HA 4.608 4.608 4.496 0.112 RESID 64 (M): CA 51.959 51.959 53.579 -1.620 RESID 64 (M): CB 33.012 33.012 36.105 -3.093 RESID 64 (M): H 9.046 9.046 8.933 0.113 RESID 65 (V): N 113.540 113.540 119.122 -5.582 RESID 65 (V): HA 4.213 4.213 3.791 0.422 RESID 65 (V): CA 62.340 62.340 63.227 -0.887 RESID 65 (V): CB 32.801 32.801 32.030 0.771 RESID 65 (V): H 8.043 8.043 8.305 -0.262 RESID 66 (K): N 124.592 124.592 126.497 -1.905 RESID 66 (K): HA 4.203 4.203 4.098 0.105 RESID 66 (K): CA 61.422 61.422 60.394 1.028 RESID 66 (K): CB 30.433 30.433 29.579 0.854 RESID 66 (K): H 8.877 8.877 8.800 0.077 RESID 67 (P): HA 4.451 4.451 4.272 0.179 RESID 67 (P): CA 66.049 66.049 65.656 0.394 RESID 67 (P): CB 31.251 31.251 31.195 0.056 RESID 68 (F): N 115.149 115.149 120.147 -4.998 RESID 68 (F): HA 3.687 3.687 3.982 -0.295 RESID 68 (F): CA 60.756 60.756 61.810 -1.054 RESID 68 (F): CB 40.182 40.182 38.970 1.212 RESID 68 (F): H 6.997 6.997 7.894 -0.897 RESID 69 (E): N 119.933 119.933 119.223 0.710 RESID 69 (E): HA 3.996 3.996 3.992 0.004 RESID 69 (E): CA 60.964 60.964 60.064 0.900 RESID 69 (E): CB 30.925 30.925 29.666 1.259 RESID 69 (E): H 8.562 8.562 8.177 0.385 RESID 70 (D): N 116.956 116.956 120.305 -3.349 RESID 70 (D): HA 4.385 4.385 4.542 -0.157 RESID 70 (D): CA 57.173 57.173 57.472 -0.299 RESID 70 (D): CB 40.188 40.188 40.821 -0.633 RESID 70 (D): H 9.074 9.074 8.701 0.373 RESID 71 (A): N 117.745 117.745 121.057 -3.312 RESID 71 (A): HA 4.172 4.172 4.099 0.073 RESID 71 (A): CA 54.315 54.315 54.800 -0.485 RESID 71 (A): CB 20.502 20.502 18.279 2.223 RESID 71 (A): H 6.888 6.888 7.982 -1.094 RESID 72 (A): N 120.783 120.783 121.560 -0.777 RESID 72 (A): HA 3.746 3.746 3.814 -0.068 RESID 72 (A): CA 55.393 55.393 54.588 0.805 RESID 72 (A): CB 19.084 19.084 18.413 0.671 RESID 72 (A): H 8.860 8.860 7.765 1.095 RESID 73 (F): N 110.353 110.353 117.722 -7.369 RESID 73 (F): HA 4.021 4.021 4.207 -0.186 RESID 73 (F): CA 61.566 61.566 61.779 -0.212 RESID 73 (F): CB 38.327 38.327 38.516 -0.188 RESID 73 (F): H 8.275 8.275 8.231 0.044 RESID 74 (R): N 116.189 116.189 117.955 -1.766 RESID 74 (R): HA 4.474 4.474 4.135 0.339 RESID 74 (R): CA 56.367 56.367 58.144 -1.777 RESID 74 (R): CB 31.700 31.700 29.593 2.107 RESID 74 (R): H 7.047 7.047 7.702 -0.655 RESID 75 (L): N 119.425 119.425 118.051 1.374 RESID 75 (L): HA 4.279 4.279 4.501 -0.222 RESID 75 (L): CA 55.001 55.001 54.341 0.660 RESID 75 (L): CB 43.145 43.145 41.233 1.913 RESID 75 (L): H 7.033 7.033 7.354 -0.322 RESID 76 (Q): N 121.205 121.205 118.810 2.395 RESID 76 (Q): HA 4.407 4.407 3.962 0.445 RESID 76 (Q): CA 54.459 54.459 58.276 -3.817 RESID 76 (Q): CB 29.620 29.620 27.881 1.739 RESID 76 (Q): H 9.087 9.087 7.651 1.436 RESID 77 (V): N 121.809 121.809 116.805 5.004 RESID 77 (V): HA 4.403 4.403 3.938 0.465 RESID 77 (V): CA 67.583 67.583 63.348 4.235 RESID 77 (V): CB 28.616 28.616 32.226 -3.610 RESID 77 (V): H 8.901 8.901 7.679 1.222 RESID 78 (G): N 117.559 117.559 107.662 9.897 RESID 78 (G): CA 45.133 45.133 44.416 0.717 RESID 78 (G): H 9.049 9.049 8.245 0.804 RESID 79 (E): N 122.304 122.304 119.041 3.263 RESID 79 (E): HA 4.267 4.267 4.871 -0.604 RESID 79 (E): CA 56.547 56.547 54.240 2.307 RESID 79 (E): CB 32.290 32.290 34.154 -1.864 RESID 79 (E): H 8.093 8.093 7.728 0.365 RESID 80 (V): N 122.253 122.253 120.673 1.580 RESID 80 (V): HA 5.046 5.046 4.590 0.456 RESID 80 (V): CA 60.322 60.322 61.272 -0.950 RESID 80 (V): CB 33.557 33.557 33.721 -0.164 RESID 80 (V): H 8.133 8.133 8.468 -0.335 RESID 81 (S): N 125.484 125.484 123.314 2.170 RESID 81 (S): HA 4.346 4.346 4.472 -0.126 RESID 81 (S): CA 59.316 59.316 57.894 1.422 RESID 81 (S): CB 65.988 65.988 63.841 2.147 RESID 81 (S): H 9.927 9.927 9.086 0.841 RESID 82 (E): N 116.381 116.381 120.815 -4.434 RESID 82 (E): HA 4.623 4.623 4.425 0.198 RESID 82 (E): CA 55.651 55.651 55.294 0.357 RESID 82 (E): CB 28.330 28.330 28.891 -0.561 RESID 82 (E): H 7.986 7.986 8.615 -0.629 RESID 83 (P): HA 4.733 4.733 4.556 0.177 RESID 83 (P): CA 63.682 63.682 63.557 0.125 RESID 83 (P): CB 31.442 31.442 31.928 -0.486 RESID 84 (V): N 127.594 127.594 126.633 0.961 RESID 84 (V): HA 4.361 4.361 4.353 0.008 RESID 84 (V): CA 61.251 61.251 60.644 0.607 RESID 84 (V): CB 35.610 35.610 34.953 0.658 RESID 84 (V): H 9.630 9.630 9.202 0.428 RESID 85 (K): N 130.184 130.184 129.583 0.601 RESID 85 (K): HA 4.280 4.280 4.390 -0.110 RESID 85 (K): CA 56.161 56.161 55.362 0.799 RESID 85 (K): CB 33.684 33.684 33.116 0.568 RESID 85 (K): H 8.827 8.827 8.685 0.142 RESID 86 (S): N 125.071 125.071 122.734 2.337 RESID 86 (S): HA 4.925 4.925 4.747 0.178 RESID 86 (S): CA 56.939 56.939 56.438 0.501 RESID 86 (S): CB 67.836 67.836 66.036 1.800 RESID 86 (S): H 9.594 9.594 8.977 0.617 RESID 87 (E): N 118.510 118.510 119.436 -0.926 RESID 87 (E): HA 4.120 4.120 4.168 -0.048 RESID 87 (E): CA 58.085 58.085 58.411 -0.326 RESID 87 (E): CB 29.380 29.380 29.247 0.133 RESID 87 (E): H 9.615 9.615 8.724 0.891 RESID 88 (F): N 118.385 118.385 118.376 0.009 RESID 88 (F): HA 4.539 4.539 4.440 0.099 RESID 88 (F): CA 58.501 58.501 58.229 0.272 RESID 88 (F): CB 40.159 40.159 39.269 0.890 RESID 88 (F): H 8.817 8.817 7.881 0.936 RESID 89 (G): N 107.269 107.269 103.934 3.335 RESID 89 (G): CA 45.088 45.088 45.055 0.033 RESID 89 (G): H 7.405 7.405 8.139 -0.734 RESID 90 (Y): N 119.181 119.181 121.819 -2.638 RESID 90 (Y): HA 5.080 5.080 5.456 -0.376 RESID 90 (Y): CA 57.336 57.336 58.075 -0.739 RESID 90 (Y): CB 41.829 41.829 40.238 1.591 RESID 90 (Y): H 9.119 9.119 7.964 1.155 RESID 91 (H): N 120.399 120.399 122.598 -2.199 RESID 91 (H): HA 5.557 5.557 5.681 -0.124 RESID 91 (H): CA 54.446 54.446 54.455 -0.009 RESID 91 (H): CB 31.297 31.297 33.369 -2.072 RESID 91 (H): H 9.879 9.879 9.732 0.147 RESID 92 (V): N 122.606 122.606 122.541 0.065 RESID 92 (V): HA 3.987 3.987 4.431 -0.444 RESID 92 (V): CA 63.928 63.928 61.231 2.697 RESID 92 (V): CB 33.222 33.222 32.416 0.806 RESID 92 (V): H 9.102 9.102 9.270 -0.168 RESID 93 (I): N 128.087 128.087 128.084 0.003 RESID 93 (I): HA 4.779 4.779 5.131 -0.352 RESID 93 (I): CA 60.936 60.936 60.024 0.912 RESID 93 (I): CB 41.772 41.772 40.249 1.523 RESID 93 (I): H 8.623 8.623 9.557 -0.934 RESID 94 (K): N 125.877 125.877 128.147 -2.270 RESID 94 (K): HA 5.311 5.311 5.154 0.157 RESID 94 (K): CA 54.233 54.233 53.595 0.638 RESID 94 (K): CB 36.488 36.488 36.467 0.021 RESID 94 (K): H 8.881 8.881 9.231 -0.350 RESID 95 (R): N 126.274 126.274 125.112 1.162 RESID 95 (R): HA 5.023 5.023 4.358 0.665 RESID 95 (R): CA 56.014 56.014 56.584 -0.570 RESID 95 (R): CB 29.757 29.757 31.256 -1.499 RESID 95 (R): H 7.955 7.955 8.105 -0.150 RESID 96 (L): N 129.551 129.551 127.720 1.831 RESID 96 (L): HA 4.587 4.587 4.594 -0.007 RESID 96 (L): CA 54.521 54.521 53.118 1.403 RESID 96 (L): CB 44.384 44.384 44.858 -0.475 RESID 96 (L): H 9.017 9.017 8.840 0.177 N HA C CA CB H RESID 3 (M): ----- -0.170 ----- 0.388 -2.288 ----- RESID 4 (G): ----- ----- ----- -0.059 ----- ----- RESID 5 (S): ----- -0.332 ----- 3.190 0.038 ----- RESID 7 (A): ----- -0.118 ----- 1.504 1.621 ----- RESID 8 (D): -1.031 -0.172 ----- -1.682 -0.295 0.453 RESID 9 (K): -0.780 0.259 ----- -0.427 1.563 0.493 RESID 10 (I): -5.969 0.522 ----- -0.332 3.769 -0.026 RESID 11 (K): -6.382 0.109 ----- -2.117 1.521 -0.708 RESID 12 (C): -5.376 0.275 ----- 0.464 2.758 -1.934 RESID 13 (S): 1.098 -0.066 ----- -1.317 1.127 0.180 RESID 14 (H): -1.875 0.197 ----- 0.063 3.420 0.426 RESID 15 (I): -0.068 -0.636 ----- 1.959 0.229 -0.231 RESID 16 (L): -1.278 -0.050 ----- -0.879 1.810 -0.760 RESID 17 (V): -4.448 0.360 ----- -0.520 -0.067 -0.053 RESID 18 (K): -2.071 0.259 ----- 0.428 1.374 0.211 RESID 19 (K): -4.213 0.283 ----- 0.633 1.559 -0.017 RESID 20 (Q): 3.383 1.157 ----- -0.531 -0.096 0.116 RESID 21 (G): ----- ----- ----- 0.094 ----- ----- RESID 22 (E): -2.934 0.167 ----- -0.946 0.333 -0.699 RESID 23 (A): 1.359 -0.214 ----- -0.452 -0.710 -0.392 RESID 24 (L): -0.334 0.263 ----- 0.121 -0.409 -0.315 RESID 25 (A): -0.776 0.191 ----- -0.327 -0.237 -1.091 RESID 26 (V): 1.525 -0.382 ----- 1.839 1.250 -0.593 RESID 27 (Q): -3.182 0.000 ----- 0.545 1.095 -0.290 RESID 28 (E): 0.167 -0.035 ----- 0.539 -0.045 -0.223 RESID 29 (R): 1.546 0.091 ----- 0.901 1.186 -0.036 RESID 30 (L): 0.074 0.108 ----- -0.406 0.350 -0.347 RESID 31 (K): 4.380 -0.093 ----- 1.482 1.252 0.611 RESID 32 (A): -1.032 -0.052 ----- 0.668 -0.211 -0.420 RESID 33 (G): -2.198 ----- ----- -0.207 ----- -0.472 RESID 34 (E): 0.130 -0.097 ----- 2.298 -0.095 0.332 RESID 35 (K): -0.456 -0.018 ----- -0.258 0.420 0.188 RESID 36 (F): -2.333 -0.535 ----- 0.748 1.095 0.050 RESID 37 (G): -2.545 ----- ----- 0.385 ----- 0.473 RESID 38 (K): -2.245 0.033 ----- -0.153 0.300 -1.379 RESID 39 (L): 0.247 -0.161 ----- 0.025 1.372 -0.199 RESID 40 (A): -1.836 -0.180 ----- 0.936 -1.232 0.028 RESID 41 (K): 0.026 -0.103 ----- 0.462 0.105 -0.622 RESID 42 (E): -0.380 -0.080 ----- 0.484 1.338 -0.190 RESID 43 (L): -4.494 0.151 ----- -0.405 1.701 0.218 RESID 44 (S): -3.084 0.187 ----- -2.359 1.972 0.858 RESID 45 (I): 4.389 0.156 ----- 1.301 -1.042 0.582 RESID 46 (D): -2.554 -0.303 ----- -0.246 -0.542 -0.165 RESID 47 (G): 1.543 ----- ----- 0.299 ----- 0.516 RESID 48 (G): -3.324 ----- ----- -0.425 ----- 0.174 RESID 49 (S): -7.631 0.198 ----- -2.107 2.464 -1.658 RESID 50 (A): 4.968 -0.152 ----- 1.768 1.408 0.247 RESID 51 (K): -7.547 0.190 ----- -1.657 -0.253 -0.625 RESID 52 (R): 2.924 0.329 ----- -1.286 -0.732 0.246 RESID 53 (D): -0.424 0.048 ----- 0.775 -0.724 0.259 RESID 54 (G): -0.441 ----- ----- -0.578 ----- -0.817 RESID 55 (S): -5.456 0.298 ----- 0.939 1.784 -0.277 RESID 56 (L): 2.368 0.458 ----- -2.453 1.047 0.521 RESID 57 (G): 2.913 ----- ----- 0.638 ----- -0.017 RESID 58 (Y): -3.804 0.245 ----- 2.564 2.439 1.127 RESID 59 (F): -1.352 0.072 ----- 0.146 -0.233 1.010 RESID 60 (G): -1.793 ----- ----- -1.264 ----- -0.236 RESID 61 (R): -3.509 -0.335 ----- 2.025 0.428 0.373 RESID 62 (G): -0.034 ----- ----- 0.308 ----- 1.557 RESID 63 (K): -1.058 0.268 ----- -0.807 1.815 -0.167 RESID 64 (M): 0.598 0.112 ----- -1.620 -3.093 0.113 RESID 65 (V): -5.582 0.422 ----- -0.887 0.771 -0.262 RESID 66 (K): -1.905 0.105 ----- 1.028 0.854 0.077 RESID 67 (P): ----- 0.179 ----- 0.394 0.056 ----- RESID 68 (F): -4.998 -0.295 ----- -1.054 1.212 -0.897 RESID 69 (E): 0.710 0.004 ----- 0.900 1.259 0.385 RESID 70 (D): -3.349 -0.157 ----- -0.299 -0.633 0.373 RESID 71 (A): -3.312 0.073 ----- -0.485 2.223 -1.094 RESID 72 (A): -0.777 -0.068 ----- 0.805 0.671 1.095 RESID 73 (F): -7.369 -0.186 ----- -0.212 -0.188 0.044 RESID 74 (R): -1.766 0.339 ----- -1.777 2.107 -0.655 RESID 75 (L): 1.374 -0.222 ----- 0.660 1.913 -0.322 RESID 76 (Q): 2.395 0.445 ----- -3.817 1.739 1.436 RESID 77 (V): 5.004 0.465 ----- 4.235 -3.610 1.222 RESID 78 (G): 9.897 ----- ----- 0.717 ----- 0.804 RESID 79 (E): 3.263 -0.604 ----- 2.307 -1.864 0.365 RESID 80 (V): 1.580 0.456 ----- -0.950 -0.164 -0.335 RESID 81 (S): 2.170 -0.126 ----- 1.422 2.147 0.841 RESID 82 (E): -4.434 0.198 ----- 0.357 -0.561 -0.629 RESID 83 (P): ----- 0.177 ----- 0.125 -0.486 ----- RESID 84 (V): 0.961 0.008 ----- 0.607 0.658 0.428 RESID 85 (K): 0.601 -0.110 ----- 0.799 0.568 0.142 RESID 86 (S): 2.337 0.178 ----- 0.501 1.800 0.617 RESID 87 (E): -0.926 -0.048 ----- -0.326 0.133 0.891 RESID 88 (F): 0.009 0.099 ----- 0.272 0.890 0.936 RESID 89 (G): 3.335 ----- ----- 0.033 ----- -0.734 RESID 90 (Y): -2.638 -0.376 ----- -0.739 1.591 1.155 RESID 91 (H): -2.199 -0.124 ----- -0.009 -2.072 0.147 RESID 92 (V): 0.065 -0.444 ----- 2.697 0.806 -0.168 RESID 93 (I): 0.003 -0.352 ----- 0.912 1.523 -0.934 RESID 94 (K): -2.270 0.157 ----- 0.638 0.021 -0.350 RESID 95 (R): 1.162 0.665 ----- -0.570 -1.499 -0.150 RESID 96 (L): 1.831 -0.007 ----- 1.403 -0.475 0.177 DATA CS_STAT_INFO N RMS: 3.203 ppm Count: 86 Average Difference: 0.831 +/- 3.112 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 106 Average Difference: -0.100 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.265 ppm Count: 94 Average Difference: -0.159 +/- 1.262 ppm DATA CS_STAT_INFO CB RMS: 1.437 ppm Count: 82 Average Difference: -0.549 +/- 1.336 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 86 Average Difference: -0.012 +/- 0.662 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.470 4.470 4.464 0.006 RESID 2 (P): CA 63.246 63.246 62.607 0.639 RESID 2 (P): CB 32.388 32.388 32.477 -0.089 RESID 3 (M): HA 4.476 4.476 4.119 0.357 RESID 3 (M): CA 56.002 56.002 56.626 -0.624 RESID 3 (M): CB 32.025 32.025 33.010 -0.984 RESID 4 (G): CA 45.433 45.433 44.716 0.717 RESID 5 (S): HA 4.427 4.427 4.864 -0.437 RESID 5 (S): CA 58.631 58.631 56.131 2.500 RESID 5 (S): CB 64.117 64.117 66.109 -1.992 RESID 7 (A): HA 4.425 4.425 4.214 0.211 RESID 7 (A): CA 52.645 52.645 54.380 -1.735 RESID 7 (A): CB 19.616 19.616 18.538 1.078 RESID 8 (D): N 119.103 119.103 116.493 2.610 RESID 8 (D): HA 4.621 4.621 4.469 0.152 RESID 8 (D): CA 55.170 55.170 55.635 -0.465 RESID 8 (D): CB 41.375 41.375 40.646 0.729 RESID 8 (D): H 8.353 8.353 7.897 0.456 RESID 9 (K): N 117.781 117.781 118.429 -0.648 RESID 9 (K): HA 4.966 4.966 4.319 0.647 RESID 9 (K): CA 55.367 55.367 55.192 0.175 RESID 9 (K): CB 36.080 36.080 33.353 2.727 RESID 9 (K): H 7.858 7.858 7.152 0.706 RESID 10 (I): N 114.675 114.675 121.155 -6.480 RESID 10 (I): HA 4.514 4.514 3.953 0.561 RESID 10 (I): CA 59.560 59.560 58.070 1.490 RESID 10 (I): CB 42.395 42.395 37.941 4.454 RESID 10 (I): H 8.254 8.254 8.449 -0.195 RESID 11 (K): N 121.626 121.626 127.948 -6.322 RESID 11 (K): HA 4.791 4.791 4.490 0.301 RESID 11 (K): CA 53.911 53.911 55.906 -1.995 RESID 11 (K): CB 33.603 33.603 31.768 1.835 RESID 11 (K): H 7.974 7.974 8.576 -0.602 RESID 12 (C): N 118.054 118.054 123.811 -5.757 RESID 12 (C): HA 5.638 5.638 5.323 0.315 RESID 12 (C): CA 56.658 56.658 56.015 0.643 RESID 12 (C): CB 33.625 33.625 31.181 2.444 RESID 12 (C): H 7.256 7.256 9.303 -2.047 RESID 13 (S): N 117.042 117.042 116.565 0.477 RESID 13 (S): HA 5.625 5.625 5.593 0.032 RESID 13 (S): CA 56.017 56.017 57.349 -1.332 RESID 13 (S): CB 66.920 66.920 65.607 1.313 RESID 13 (S): H 9.186 9.186 9.084 0.102 RESID 14 (H): N 119.162 119.162 121.292 -2.130 RESID 14 (H): HA 6.410 6.410 6.140 0.270 RESID 14 (H): CA 54.594 54.594 53.920 0.674 RESID 14 (H): CB 37.623 37.623 34.064 3.559 RESID 14 (H): H 9.902 9.902 9.584 0.318 RESID 15 (I): N 121.809 121.809 121.162 0.647 RESID 15 (I): HA 3.437 3.437 4.073 -0.636 RESID 15 (I): CA 61.876 61.876 59.853 2.023 RESID 15 (I): CB 41.793 41.793 41.415 0.378 RESID 15 (I): H 8.913 8.913 9.246 -0.333 RESID 16 (L): N 129.008 129.008 129.736 -0.728 RESID 16 (L): HA 5.018 5.018 5.082 -0.064 RESID 16 (L): CA 52.663 52.663 53.398 -0.735 RESID 16 (L): CB 45.016 45.016 43.555 1.461 RESID 16 (L): H 7.632 7.632 8.354 -0.722 RESID 17 (V): N 117.991 117.991 121.518 -3.527 RESID 17 (V): HA 4.959 4.959 4.693 0.266 RESID 17 (V): CA 58.841 58.841 60.066 -1.225 RESID 17 (V): CB 34.789 34.789 35.147 -0.358 RESID 17 (V): H 9.025 9.025 9.148 -0.123 RESID 18 (K): N 119.296 119.296 121.561 -2.265 RESID 18 (K): HA 4.401 4.401 4.185 0.216 RESID 18 (K): CA 59.373 59.373 59.154 0.219 RESID 18 (K): CB 34.310 34.310 32.943 1.367 RESID 18 (K): H 8.781 8.781 9.208 -0.427 RESID 19 (K): N 114.107 114.107 116.856 -2.749 RESID 19 (K): HA 4.835 4.835 4.590 0.245 RESID 19 (K): CA 54.725 54.725 54.839 -0.114 RESID 19 (K): CB 35.804 35.804 35.163 0.641 RESID 19 (K): H 8.023 8.023 7.590 0.433 RESID 20 (Q): N 125.662 125.662 120.958 4.704 RESID 20 (Q): HA 4.854 4.854 3.588 1.266 RESID 20 (Q): CA 59.435 59.435 59.393 0.042 RESID 20 (Q): CB 27.969 27.969 28.297 -0.328 RESID 20 (Q): H 8.795 8.795 8.803 -0.009 RESID 21 (G): CA 46.997 46.997 47.101 -0.104 RESID 22 (E): N 119.712 119.712 122.520 -2.808 RESID 22 (E): HA 4.115 4.115 3.971 0.144 RESID 22 (E): CA 58.122 58.122 59.094 -0.972 RESID 22 (E): CB 29.716 29.716 29.379 0.337 RESID 22 (E): H 6.765 6.765 7.422 -0.657 RESID 23 (A): N 124.106 124.106 123.385 0.721 RESID 23 (A): HA 3.768 3.768 3.949 -0.181 RESID 23 (A): CA 54.905 54.905 55.485 -0.580 RESID 23 (A): CB 17.803 17.803 18.363 -0.560 RESID 23 (A): H 7.461 7.461 8.020 -0.559 RESID 24 (L): N 118.772 118.772 119.498 -0.726 RESID 24 (L): HA 4.179 4.179 4.428 -0.249 RESID 24 (L): CA 57.837 57.837 57.732 0.105 RESID 24 (L): CB 41.204 41.204 40.859 0.345 RESID 24 (L): H 7.989 7.989 8.651 -0.662 RESID 25 (A): N 121.590 121.590 122.823 -1.233 RESID 25 (A): HA 4.196 4.196 4.054 0.142 RESID 25 (A): CA 55.196 55.196 55.024 0.172 RESID 25 (A): CB 17.897 17.897 18.657 -0.760 RESID 25 (A): H 7.472 7.472 8.426 -0.954 RESID 26 (V): N 118.603 118.603 115.909 2.694 RESID 26 (V): HA 3.270 3.270 3.473 -0.203 RESID 26 (V): CA 67.307 67.307 66.384 0.923 RESID 26 (V): CB 31.412 31.412 30.805 0.607 RESID 26 (V): H 7.633 7.633 8.526 -0.893 RESID 27 (Q): N 117.799 117.799 120.564 -2.765 RESID 27 (Q): HA 3.956 3.956 3.982 -0.026 RESID 27 (Q): CA 60.299 60.299 59.634 0.665 RESID 27 (Q): CB 29.820 29.820 28.334 1.486 RESID 27 (Q): H 8.000 8.000 8.455 -0.455 RESID 28 (E): N 118.775 118.775 120.477 -1.702 RESID 28 (E): HA 4.017 4.017 4.034 -0.017 RESID 28 (E): CA 59.575 59.575 59.165 0.410 RESID 28 (E): CB 29.610 29.610 29.420 0.190 RESID 28 (E): H 8.107 8.107 8.274 -0.167 RESID 29 (R): N 121.360 121.360 120.744 0.616 RESID 29 (R): HA 4.126 4.126 3.992 0.134 RESID 29 (R): CA 60.074 60.074 59.365 0.709 RESID 29 (R): CB 31.381 31.381 30.070 1.310 RESID 29 (R): H 8.084 8.084 8.268 -0.184 RESID 30 (L): N 120.289 120.289 119.062 1.227 RESID 30 (L): HA 4.335 4.335 4.210 0.125 RESID 30 (L): CA 57.672 57.672 57.764 -0.092 RESID 30 (L): CB 41.740 41.740 41.105 0.635 RESID 30 (L): H 8.379 8.379 8.729 -0.350 RESID 31 (K): N 122.554 122.554 118.109 4.445 RESID 31 (K): HA 4.053 4.053 4.064 -0.011 RESID 31 (K): CA 59.429 59.429 58.222 1.207 RESID 31 (K): CB 32.319 32.319 31.313 1.006 RESID 31 (K): H 8.280 8.280 7.557 0.723 RESID 32 (A): N 119.271 119.271 119.002 0.269 RESID 32 (A): HA 4.378 4.378 4.182 0.196 RESID 32 (A): CA 52.576 52.576 53.069 -0.493 RESID 32 (A): CB 18.821 18.821 19.186 -0.365 RESID 32 (A): H 7.557 7.557 7.588 -0.031 RESID 33 (G): N 105.104 105.104 104.944 0.160 RESID 33 (G): CA 44.745 44.745 44.517 0.228 RESID 33 (G): H 7.758 7.758 7.815 -0.057 RESID 34 (E): N 121.024 121.024 120.755 0.269 RESID 34 (E): HA 4.279 4.279 4.389 -0.110 RESID 34 (E): CA 58.172 58.172 55.815 2.357 RESID 34 (E): CB 30.736 30.736 30.774 -0.038 RESID 34 (E): H 7.871 7.871 7.663 0.208 RESID 35 (K): N 121.214 121.214 122.067 -0.853 RESID 35 (K): HA 4.265 4.265 4.298 -0.033 RESID 35 (K): CA 56.317 56.317 56.656 -0.339 RESID 35 (K): CB 33.062 33.062 33.245 -0.183 RESID 35 (K): H 8.776 8.776 8.581 0.195 RESID 36 (F): N 125.726 125.726 126.872 -1.146 RESID 36 (F): HA 3.643 3.643 4.198 -0.555 RESID 36 (F): CA 62.830 62.830 61.819 1.011 RESID 36 (F): CB 40.295 40.295 39.026 1.269 RESID 36 (F): H 8.972 8.972 8.954 0.018 RESID 37 (G): N 103.959 103.959 105.677 -1.718 RESID 37 (G): CA 47.345 47.345 47.059 0.285 RESID 37 (G): H 9.123 9.123 8.764 0.359 RESID 38 (K): N 120.432 120.432 121.185 -0.753 RESID 38 (K): HA 4.058 4.058 4.006 0.052 RESID 38 (K): CA 59.029 59.029 59.224 -0.195 RESID 38 (K): CB 32.655 32.655 32.229 0.426 RESID 38 (K): H 6.683 6.683 7.689 -1.006 RESID 39 (L): N 119.598 119.598 119.095 0.503 RESID 39 (L): HA 3.907 3.907 3.941 -0.034 RESID 39 (L): CA 57.614 57.614 57.970 -0.356 RESID 39 (L): CB 41.744 41.744 40.987 0.756 RESID 39 (L): H 7.754 7.754 8.100 -0.346 RESID 40 (A): N 121.385 121.385 123.058 -1.673 RESID 40 (A): HA 3.772 3.772 3.967 -0.195 RESID 40 (A): CA 55.875 55.875 54.833 1.042 RESID 40 (A): CB 17.185 17.185 18.398 -1.213 RESID 40 (A): H 8.437 8.437 8.348 0.089 RESID 41 (K): N 116.991 116.991 116.986 0.005 RESID 41 (K): HA 3.922 3.922 4.026 -0.104 RESID 41 (K): CA 59.759 59.759 59.328 0.431 RESID 41 (K): CB 32.611 32.611 32.481 0.130 RESID 41 (K): H 7.681 7.681 8.319 -0.638 RESID 42 (E): N 117.121 117.121 117.156 -0.035 RESID 42 (E): HA 4.028 4.028 4.155 -0.127 RESID 42 (E): CA 59.060 59.060 58.489 0.571 RESID 42 (E): CB 31.495 31.495 30.366 1.129 RESID 42 (E): H 7.796 7.796 8.058 -0.262 RESID 43 (L): N 112.754 112.754 117.022 -4.268 RESID 43 (L): HA 4.539 4.539 4.589 -0.050 RESID 43 (L): CA 55.177 55.177 54.907 0.270 RESID 43 (L): CB 45.062 45.062 44.212 0.851 RESID 43 (L): H 8.305 8.305 8.295 0.010 RESID 44 (S): N 110.514 110.514 115.149 -4.635 RESID 44 (S): HA 4.707 4.707 4.518 0.189 RESID 44 (S): CA 57.490 57.490 59.821 -2.331 RESID 44 (S): CB 65.461 65.461 63.514 1.947 RESID 44 (S): H 8.255 8.255 7.503 0.752 RESID 45 (I): N 120.438 120.438 115.849 4.589 RESID 45 (I): HA 4.419 4.419 4.229 0.190 RESID 45 (I): CA 61.859 61.859 60.492 1.367 RESID 45 (I): CB 37.129 37.129 37.988 -0.859 RESID 45 (I): H 9.238 9.238 8.357 0.881 RESID 46 (D): N 120.068 120.068 121.721 -1.653 RESID 46 (D): HA 4.378 4.378 4.665 -0.287 RESID 46 (D): CA 52.752 52.752 53.253 -0.501 RESID 46 (D): CB 40.416 40.416 42.106 -1.690 RESID 46 (D): H 7.488 7.488 7.569 -0.081 RESID 47 (G): N 114.910 114.910 113.812 1.098 RESID 47 (G): CA 47.318 47.318 46.877 0.441 RESID 47 (G): H 8.562 8.562 8.492 0.070 RESID 48 (G): N 106.725 106.725 109.679 -2.954 RESID 48 (G): CA 46.626 46.626 47.182 -0.556 RESID 48 (G): H 8.328 8.328 8.359 -0.031 RESID 49 (S): N 110.646 110.646 118.563 -7.917 RESID 49 (S): HA 4.560 4.560 4.210 0.350 RESID 49 (S): CA 59.559 59.559 62.134 -2.575 RESID 49 (S): CB 65.469 65.469 63.029 2.439 RESID 49 (S): H 7.255 7.255 9.259 -2.004 RESID 50 (A): N 130.821 130.821 125.575 5.246 RESID 50 (A): HA 3.826 3.826 4.044 -0.218 RESID 50 (A): CA 56.870 56.870 54.830 2.040 RESID 50 (A): CB 19.385 19.385 18.088 1.297 RESID 50 (A): H 8.571 8.571 7.733 0.838 RESID 51 (K): N 110.700 110.700 118.102 -7.402 RESID 51 (K): HA 4.237 4.237 4.059 0.178 RESID 51 (K): CA 57.587 57.587 58.427 -0.840 RESID 51 (K): CB 32.118 32.118 32.394 -0.276 RESID 51 (K): H 7.761 7.761 8.349 -0.588 RESID 52 (R): N 120.280 120.280 117.281 2.999 RESID 52 (R): HA 4.787 4.787 4.541 0.246 RESID 52 (R): CA 54.202 54.202 55.214 -1.012 RESID 52 (R): CB 29.504 29.504 30.552 -1.048 RESID 52 (R): H 7.650 7.650 7.568 0.082 RESID 53 (D): N 117.809 117.809 118.701 -0.892 RESID 53 (D): HA 4.401 4.401 4.371 0.030 RESID 53 (D): CA 56.347 56.347 55.872 0.475 RESID 53 (D): CB 38.622 38.622 39.426 -0.804 RESID 53 (D): H 8.157 8.157 8.319 -0.162 RESID 54 (G): N 104.041 104.041 105.963 -1.922 RESID 54 (G): CA 45.628 45.628 46.315 -0.687 RESID 54 (G): H 8.279 8.279 9.066 -0.787 RESID 55 (S): N 113.436 113.436 119.309 -5.873 RESID 55 (S): HA 4.578 4.578 4.418 0.160 RESID 55 (S): CA 59.851 59.851 59.415 0.436 RESID 55 (S): CB 64.102 64.102 62.386 1.716 RESID 55 (S): H 7.524 7.524 7.756 -0.232 RESID 56 (L): N 126.328 126.328 125.096 1.232 RESID 56 (L): HA 4.491 4.491 4.095 0.396 RESID 56 (L): CA 54.138 54.138 56.440 -2.302 RESID 56 (L): CB 43.260 43.260 42.159 1.101 RESID 56 (L): H 8.818 8.818 8.109 0.709 RESID 57 (G): N 107.077 107.077 103.601 3.476 RESID 57 (G): CA 45.195 45.195 44.503 0.692 RESID 57 (G): H 8.072 8.072 7.972 0.100 RESID 58 (Y): N 115.734 115.734 121.948 -6.214 RESID 58 (Y): HA 5.191 5.191 4.658 0.533 RESID 58 (Y): CA 57.850 57.850 58.264 -0.414 RESID 58 (Y): CB 40.674 40.674 38.592 2.082 RESID 58 (Y): H 8.348 8.348 8.619 -0.271 RESID 59 (F): N 118.174 118.174 118.984 -0.810 RESID 59 (F): HA 5.037 5.037 4.959 0.078 RESID 59 (F): CA 56.315 56.315 56.121 0.194 RESID 59 (F): CB 41.590 41.590 41.377 0.213 RESID 59 (F): H 9.136 9.136 8.225 0.911 RESID 60 (G): N 106.839 106.839 108.277 -1.438 RESID 60 (G): CA 43.161 43.161 43.440 -0.279 RESID 60 (G): H 8.594 8.594 8.535 0.059 RESID 61 (R): N 119.161 119.161 119.574 -0.413 RESID 61 (R): HA 4.003 4.003 4.318 -0.315 RESID 61 (R): CA 57.419 57.419 57.482 -0.063 RESID 61 (R): CB 30.298 30.298 30.634 -0.335 RESID 61 (R): H 8.833 8.833 8.497 0.336 RESID 62 (G): N 112.714 112.714 112.750 -0.036 RESID 62 (G): CA 45.501 45.501 45.297 0.204 RESID 62 (G): H 10.418 10.418 10.244 0.174 RESID 63 (K): N 120.687 120.687 120.063 0.624 RESID 63 (K): HA 4.386 4.386 4.051 0.335 RESID 63 (K): CA 57.120 57.120 58.043 -0.923 RESID 63 (K): CB 34.862 34.862 32.653 2.209 RESID 63 (K): H 7.706 7.706 8.104 -0.398 RESID 64 (M): N 117.704 117.704 117.079 0.625 RESID 64 (M): HA 4.608 4.608 4.270 0.338 RESID 64 (M): CA 51.959 51.959 53.062 -1.103 RESID 64 (M): CB 33.012 33.012 34.005 -0.993 RESID 64 (M): H 9.046 9.046 7.369 1.677 RESID 65 (V): N 113.540 113.540 118.875 -5.335 RESID 65 (V): HA 4.213 4.213 4.124 0.089 RESID 65 (V): CA 62.340 62.340 61.576 0.764 RESID 65 (V): CB 32.801 32.801 33.100 -0.299 RESID 65 (V): H 8.043 8.043 7.941 0.102 RESID 66 (K): N 124.592 124.592 125.750 -1.158 RESID 66 (K): HA 4.203 4.203 4.422 -0.219 RESID 66 (K): CA 61.422 61.422 61.190 0.232 RESID 66 (K): CB 30.433 30.433 30.334 0.099 RESID 66 (K): H 8.877 8.877 8.932 -0.055 RESID 67 (P): HA 4.451 4.451 4.333 0.118 RESID 67 (P): CA 66.049 66.049 65.710 0.339 RESID 67 (P): CB 31.251 31.251 31.053 0.198 RESID 68 (F): N 115.149 115.149 120.218 -5.069 RESID 68 (F): HA 3.687 3.687 4.046 -0.359 RESID 68 (F): CA 60.756 60.756 61.835 -1.079 RESID 68 (F): CB 40.182 40.182 38.943 1.239 RESID 68 (F): H 6.997 6.997 7.812 -0.815 RESID 69 (E): N 119.933 119.933 119.626 0.307 RESID 69 (E): HA 3.996 3.996 4.099 -0.103 RESID 69 (E): CA 60.964 60.964 60.173 0.791 RESID 69 (E): CB 30.925 30.925 29.590 1.335 RESID 69 (E): H 8.562 8.562 8.448 0.114 RESID 70 (D): N 116.956 116.956 120.082 -3.126 RESID 70 (D): HA 4.385 4.385 4.610 -0.225 RESID 70 (D): CA 57.173 57.173 57.390 -0.217 RESID 70 (D): CB 40.188 40.188 40.414 -0.226 RESID 70 (D): H 9.074 9.074 8.569 0.505 RESID 71 (A): N 117.745 117.745 122.027 -4.282 RESID 71 (A): HA 4.172 4.172 4.079 0.093 RESID 71 (A): CA 54.315 54.315 55.020 -0.706 RESID 71 (A): CB 20.502 20.502 18.173 2.329 RESID 71 (A): H 6.888 6.888 8.135 -1.247 RESID 72 (A): N 120.783 120.783 121.885 -1.102 RESID 72 (A): HA 3.746 3.746 3.852 -0.106 RESID 72 (A): CA 55.393 55.393 54.816 0.578 RESID 72 (A): CB 19.084 19.084 18.667 0.417 RESID 72 (A): H 8.860 8.860 7.910 0.950 RESID 73 (F): N 110.353 110.353 115.547 -5.194 RESID 73 (F): HA 4.021 4.021 4.236 -0.215 RESID 73 (F): CA 61.566 61.566 61.631 -0.065 RESID 73 (F): CB 38.327 38.327 38.758 -0.431 RESID 73 (F): H 8.275 8.275 8.013 0.262 RESID 74 (R): N 116.189 116.189 119.730 -3.541 RESID 74 (R): HA 4.474 4.474 4.152 0.322 RESID 74 (R): CA 56.367 56.367 59.305 -2.938 RESID 74 (R): CB 31.700 31.700 30.434 1.266 RESID 74 (R): H 7.047 7.047 7.919 -0.872 RESID 75 (L): N 119.425 119.425 117.587 1.838 RESID 75 (L): HA 4.279 4.279 4.572 -0.293 RESID 75 (L): CA 55.001 55.001 53.885 1.116 RESID 75 (L): CB 43.145 43.145 40.755 2.390 RESID 75 (L): H 7.033 7.033 8.029 -0.996 RESID 76 (Q): N 121.205 121.205 120.522 0.683 RESID 76 (Q): HA 4.407 4.407 3.885 0.522 RESID 76 (Q): CA 54.459 54.459 59.122 -4.663 RESID 76 (Q): CB 29.620 29.620 28.335 1.285 RESID 76 (Q): H 9.087 9.087 7.760 1.327 RESID 77 (V): N 121.809 121.809 116.410 5.399 RESID 77 (V): HA 4.403 4.403 3.722 0.681 RESID 77 (V): CA 67.583 67.583 63.765 3.818 RESID 77 (V): CB 28.616 28.616 31.712 -3.096 RESID 77 (V): H 8.901 8.901 7.884 1.017 RESID 78 (G): N 117.559 117.559 107.052 10.507 RESID 78 (G): CA 45.133 45.133 44.512 0.621 RESID 78 (G): H 9.049 9.049 8.225 0.824 RESID 79 (E): N 122.304 122.304 120.308 1.996 RESID 79 (E): HA 4.267 4.267 4.335 -0.068 RESID 79 (E): CA 56.547 56.547 56.400 0.147 RESID 79 (E): CB 32.290 32.290 31.031 1.259 RESID 79 (E): H 8.093 8.093 7.775 0.318 RESID 80 (V): N 122.253 122.253 119.581 2.672 RESID 80 (V): HA 5.046 5.046 4.331 0.715 RESID 80 (V): CA 60.322 60.322 60.993 -0.671 RESID 80 (V): CB 33.557 33.557 33.677 -0.120 RESID 80 (V): H 8.133 8.133 8.347 -0.214 RESID 81 (S): N 125.484 125.484 123.559 1.925 RESID 81 (S): HA 4.346 4.346 4.541 -0.195 RESID 81 (S): CA 59.316 59.316 58.087 1.228 RESID 81 (S): CB 65.988 65.988 63.791 2.196 RESID 81 (S): H 9.927 9.927 8.819 1.108 RESID 82 (E): N 116.381 116.381 120.199 -3.818 RESID 82 (E): HA 4.623 4.623 4.439 0.184 RESID 82 (E): CA 55.651 55.651 54.843 0.808 RESID 82 (E): CB 28.330 28.330 28.252 0.078 RESID 82 (E): H 7.986 7.986 8.483 -0.497 RESID 83 (P): HA 4.733 4.733 4.361 0.372 RESID 83 (P): CA 63.682 63.682 63.552 0.130 RESID 83 (P): CB 31.442 31.442 31.806 -0.364 RESID 84 (V): N 127.594 127.594 125.792 1.802 RESID 84 (V): HA 4.361 4.361 4.424 -0.063 RESID 84 (V): CA 61.251 61.251 60.864 0.387 RESID 84 (V): CB 35.610 35.610 34.875 0.735 RESID 84 (V): H 9.630 9.630 9.106 0.524 RESID 85 (K): N 130.184 130.184 129.605 0.579 RESID 85 (K): HA 4.280 4.280 4.744 -0.464 RESID 85 (K): CA 56.161 56.161 54.774 1.387 RESID 85 (K): CB 33.684 33.684 33.820 -0.136 RESID 85 (K): H 8.827 8.827 8.761 0.065 RESID 86 (S): N 125.071 125.071 121.590 3.481 RESID 86 (S): HA 4.925 4.925 4.955 -0.030 RESID 86 (S): CA 56.939 56.939 56.577 0.362 RESID 86 (S): CB 67.836 67.836 66.891 0.945 RESID 86 (S): H 9.594 9.594 8.873 0.721 RESID 87 (E): N 118.510 118.510 119.497 -0.987 RESID 87 (E): HA 4.120 4.120 4.048 0.072 RESID 87 (E): CA 58.085 58.085 58.295 -0.210 RESID 87 (E): CB 29.380 29.380 29.140 0.240 RESID 87 (E): H 9.615 9.615 8.947 0.668 RESID 88 (F): N 118.385 118.385 118.984 -0.599 RESID 88 (F): HA 4.539 4.539 4.320 0.219 RESID 88 (F): CA 58.501 58.501 60.205 -1.704 RESID 88 (F): CB 40.159 40.159 39.603 0.556 RESID 88 (F): H 8.817 8.817 8.026 0.791 RESID 89 (G): N 107.269 107.269 103.475 3.794 RESID 89 (G): CA 45.088 45.088 44.908 0.180 RESID 89 (G): H 7.405 7.405 7.971 -0.566 RESID 90 (Y): N 119.181 119.181 121.760 -2.579 RESID 90 (Y): HA 5.080 5.080 5.737 -0.657 RESID 90 (Y): CA 57.336 57.336 57.332 0.004 RESID 90 (Y): CB 41.829 41.829 40.685 1.144 RESID 90 (Y): H 9.119 9.119 7.831 1.288 RESID 91 (H): N 120.399 120.399 122.504 -2.105 RESID 91 (H): HA 5.557 5.557 5.648 -0.091 RESID 91 (H): CA 54.446 54.446 54.426 0.020 RESID 91 (H): CB 31.297 31.297 33.661 -2.364 RESID 91 (H): H 9.879 9.879 9.746 0.133 RESID 92 (V): N 122.606 122.606 122.844 -0.238 RESID 92 (V): HA 3.987 3.987 4.387 -0.400 RESID 92 (V): CA 63.928 63.928 61.812 2.116 RESID 92 (V): CB 33.222 33.222 33.858 -0.636 RESID 92 (V): H 9.102 9.102 9.298 -0.196 RESID 93 (I): N 128.087 128.087 127.700 0.387 RESID 93 (I): HA 4.779 4.779 5.194 -0.415 RESID 93 (I): CA 60.936 60.936 59.848 1.088 RESID 93 (I): CB 41.772 41.772 40.611 1.161 RESID 93 (I): H 8.623 8.623 9.576 -0.953 RESID 94 (K): N 125.877 125.877 126.907 -1.030 RESID 94 (K): HA 5.311 5.311 5.305 0.006 RESID 94 (K): CA 54.233 54.233 53.005 1.228 RESID 94 (K): CB 36.488 36.488 36.937 -0.449 RESID 94 (K): H 8.881 8.881 9.136 -0.255 RESID 95 (R): N 126.274 126.274 122.525 3.749 RESID 95 (R): HA 5.023 5.023 4.292 0.731 RESID 95 (R): CA 56.014 56.014 56.835 -0.821 RESID 95 (R): CB 29.757 29.757 31.046 -1.289 RESID 95 (R): H 7.955 7.955 7.992 -0.037 RESID 96 (L): N 129.551 129.551 127.534 2.017 RESID 96 (L): HA 4.587 4.587 4.441 0.146 RESID 96 (L): CA 54.521 54.521 53.746 0.775 RESID 96 (L): CB 44.384 44.384 44.624 -0.240 RESID 96 (L): H 9.017 9.017 8.675 0.342 N HA C CA CB H RESID 3 (M): ----- 0.357 ----- -0.624 -0.984 ----- RESID 4 (G): ----- ----- ----- 0.717 ----- ----- RESID 5 (S): ----- -0.437 ----- 2.500 -1.992 ----- RESID 7 (A): ----- 0.211 ----- -1.735 1.078 ----- RESID 8 (D): 2.610 0.152 ----- -0.465 0.729 0.456 RESID 9 (K): -0.648 0.647 ----- 0.175 2.727 0.706 RESID 10 (I): -6.480 0.561 ----- 1.490 4.454 -0.195 RESID 11 (K): -6.322 0.301 ----- -1.995 1.835 -0.602 RESID 12 (C): -5.757 0.315 ----- 0.643 2.444 -2.047 RESID 13 (S): 0.477 0.032 ----- -1.332 1.313 0.102 RESID 14 (H): -2.130 0.270 ----- 0.674 3.559 0.318 RESID 15 (I): 0.647 -0.636 ----- 2.023 0.378 -0.333 RESID 16 (L): -0.728 -0.064 ----- -0.735 1.461 -0.722 RESID 17 (V): -3.527 0.266 ----- -1.225 -0.358 -0.123 RESID 18 (K): -2.265 0.216 ----- 0.219 1.367 -0.427 RESID 19 (K): -2.749 0.245 ----- -0.114 0.641 0.433 RESID 20 (Q): 4.704 1.266 ----- 0.042 -0.328 -0.009 RESID 21 (G): ----- ----- ----- -0.104 ----- ----- RESID 22 (E): -2.808 0.144 ----- -0.972 0.337 -0.657 RESID 23 (A): 0.721 -0.181 ----- -0.580 -0.560 -0.559 RESID 24 (L): -0.726 -0.249 ----- 0.105 0.345 -0.662 RESID 25 (A): -1.233 0.142 ----- 0.172 -0.760 -0.954 RESID 26 (V): 2.694 -0.203 ----- 0.923 0.607 -0.893 RESID 27 (Q): -2.765 -0.026 ----- 0.665 1.486 -0.455 RESID 28 (E): -1.702 -0.017 ----- 0.410 0.190 -0.167 RESID 29 (R): 0.616 0.134 ----- 0.709 1.310 -0.184 RESID 30 (L): 1.227 0.125 ----- -0.092 0.635 -0.350 RESID 31 (K): 4.445 -0.011 ----- 1.207 1.006 0.723 RESID 32 (A): 0.269 0.196 ----- -0.493 -0.365 -0.031 RESID 33 (G): 0.160 ----- ----- 0.228 ----- -0.057 RESID 34 (E): 0.269 -0.110 ----- 2.357 -0.038 0.208 RESID 35 (K): -0.853 -0.033 ----- -0.339 -0.183 0.195 RESID 36 (F): -1.146 -0.555 ----- 1.011 1.269 0.018 RESID 37 (G): -1.718 ----- ----- 0.285 ----- 0.359 RESID 38 (K): -0.753 0.052 ----- -0.195 0.426 -1.006 RESID 39 (L): 0.503 -0.034 ----- -0.356 0.756 -0.346 RESID 40 (A): -1.673 -0.195 ----- 1.042 -1.213 0.089 RESID 41 (K): 0.005 -0.104 ----- 0.431 0.130 -0.638 RESID 42 (E): -0.035 -0.127 ----- 0.571 1.129 -0.262 RESID 43 (L): -4.268 -0.050 ----- 0.270 0.851 0.010 RESID 44 (S): -4.635 0.189 ----- -2.331 1.947 0.752 RESID 45 (I): 4.589 0.190 ----- 1.367 -0.859 0.881 RESID 46 (D): -1.653 -0.287 ----- -0.501 -1.690 -0.081 RESID 47 (G): 1.098 ----- ----- 0.441 ----- 0.070 RESID 48 (G): -2.954 ----- ----- -0.556 ----- -0.031 RESID 49 (S): -7.917 0.350 ----- -2.575 2.439 -2.004 RESID 50 (A): 5.246 -0.218 ----- 2.040 1.297 0.838 RESID 51 (K): -7.402 0.178 ----- -0.840 -0.276 -0.588 RESID 52 (R): 2.999 0.246 ----- -1.012 -1.048 0.082 RESID 53 (D): -0.892 0.030 ----- 0.475 -0.804 -0.162 RESID 54 (G): -1.922 ----- ----- -0.687 ----- -0.787 RESID 55 (S): -5.873 0.160 ----- 0.436 1.716 -0.232 RESID 56 (L): 1.232 0.396 ----- -2.302 1.101 0.709 RESID 57 (G): 3.476 ----- ----- 0.692 ----- 0.100 RESID 58 (Y): -6.214 0.533 ----- -0.414 2.082 -0.271 RESID 59 (F): -0.810 0.078 ----- 0.194 0.213 0.911 RESID 60 (G): -1.438 ----- ----- -0.279 ----- 0.059 RESID 61 (R): -0.413 -0.315 ----- -0.063 -0.335 0.336 RESID 62 (G): -0.036 ----- ----- 0.204 ----- 0.174 RESID 63 (K): 0.624 0.335 ----- -0.923 2.209 -0.398 RESID 64 (M): 0.625 0.338 ----- -1.103 -0.993 1.677 RESID 65 (V): -5.335 0.089 ----- 0.764 -0.299 0.102 RESID 66 (K): -1.158 -0.219 ----- 0.232 0.099 -0.055 RESID 67 (P): ----- 0.118 ----- 0.339 0.198 ----- RESID 68 (F): -5.069 -0.359 ----- -1.079 1.239 -0.815 RESID 69 (E): 0.307 -0.103 ----- 0.791 1.335 0.114 RESID 70 (D): -3.126 -0.225 ----- -0.217 -0.226 0.505 RESID 71 (A): -4.282 0.093 ----- -0.706 2.329 -1.247 RESID 72 (A): -1.102 -0.106 ----- 0.578 0.417 0.950 RESID 73 (F): -5.194 -0.215 ----- -0.065 -0.431 0.262 RESID 74 (R): -3.541 0.322 ----- -2.938 1.266 -0.872 RESID 75 (L): 1.838 -0.293 ----- 1.116 2.390 -0.996 RESID 76 (Q): 0.683 0.522 ----- -4.663 1.285 1.327 RESID 77 (V): 5.399 0.681 ----- 3.818 -3.096 1.017 RESID 78 (G): 10.507 ----- ----- 0.621 ----- 0.824 RESID 79 (E): 1.996 -0.068 ----- 0.147 1.259 0.318 RESID 80 (V): 2.672 0.715 ----- -0.671 -0.120 -0.214 RESID 81 (S): 1.925 -0.195 ----- 1.228 2.196 1.108 RESID 82 (E): -3.818 0.184 ----- 0.808 0.078 -0.497 RESID 83 (P): ----- 0.372 ----- 0.130 -0.364 ----- RESID 84 (V): 1.802 -0.063 ----- 0.387 0.735 0.524 RESID 85 (K): 0.579 -0.464 ----- 1.387 -0.136 0.065 RESID 86 (S): 3.481 -0.030 ----- 0.362 0.945 0.721 RESID 87 (E): -0.987 0.072 ----- -0.210 0.240 0.668 RESID 88 (F): -0.599 0.219 ----- -1.704 0.556 0.791 RESID 89 (G): 3.794 ----- ----- 0.180 ----- -0.566 RESID 90 (Y): -2.579 -0.657 ----- 0.004 1.144 1.288 RESID 91 (H): -2.105 -0.091 ----- 0.020 -2.364 0.133 RESID 92 (V): -0.238 -0.400 ----- 2.116 -0.636 -0.196 RESID 93 (I): 0.387 -0.415 ----- 1.088 1.161 -0.953 RESID 94 (K): -1.030 0.006 ----- 1.228 -0.449 -0.255 RESID 95 (R): 3.749 0.731 ----- -0.821 -1.289 -0.037 RESID 96 (L): 2.017 0.146 ----- 0.775 -0.240 0.342 DATA CS_STAT_INFO N RMS: 3.263 ppm Count: 86 Average Difference: 0.607 +/- 3.224 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 106 Average Difference: -0.107 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 94 Average Difference: -0.058 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 1.368 ppm Count: 82 Average Difference: -0.510 +/- 1.277 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 86 Average Difference: 0.019 +/- 0.677 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.470 4.470 4.524 -0.054 RESID 2 (P): CA 63.246 63.246 62.635 0.611 RESID 2 (P): CB 32.388 32.388 32.710 -0.322 RESID 3 (M): HA 4.476 4.476 4.467 0.009 RESID 3 (M): CA 56.002 56.002 55.818 0.184 RESID 3 (M): CB 32.025 32.025 34.827 -2.802 RESID 4 (G): CA 45.433 45.433 45.048 0.385 RESID 5 (S): HA 4.427 4.427 4.546 -0.119 RESID 5 (S): CA 58.631 58.631 57.333 1.298 RESID 5 (S): CB 64.117 64.117 64.531 -0.414 RESID 7 (A): HA 4.425 4.425 4.270 0.155 RESID 7 (A): CA 52.645 52.645 53.295 -0.650 RESID 7 (A): CB 19.616 19.616 17.882 1.734 RESID 8 (D): N 119.103 119.103 119.169 -0.066 RESID 8 (D): HA 4.621 4.621 4.509 0.112 RESID 8 (D): CA 55.170 55.170 56.730 -1.560 RESID 8 (D): CB 41.375 41.375 41.549 -0.174 RESID 8 (D): H 8.353 8.353 8.011 0.342 RESID 9 (K): N 117.781 117.781 116.898 0.883 RESID 9 (K): HA 4.966 4.966 4.838 0.128 RESID 9 (K): CA 55.367 55.367 54.770 0.597 RESID 9 (K): CB 36.080 36.080 35.218 0.862 RESID 9 (K): H 7.858 7.858 7.599 0.259 RESID 10 (I): N 114.675 114.675 121.800 -7.125 RESID 10 (I): HA 4.514 4.514 3.997 0.517 RESID 10 (I): CA 59.560 59.560 59.544 0.017 RESID 10 (I): CB 42.395 42.395 38.713 3.682 RESID 10 (I): H 8.254 8.254 8.403 -0.149 RESID 11 (K): N 121.626 121.626 127.895 -6.269 RESID 11 (K): HA 4.791 4.791 4.340 0.451 RESID 11 (K): CA 53.911 53.911 56.015 -2.104 RESID 11 (K): CB 33.603 33.603 31.169 2.434 RESID 11 (K): H 7.974 7.974 8.573 -0.599 RESID 12 (C): N 118.054 118.054 122.513 -4.459 RESID 12 (C): HA 5.638 5.638 5.347 0.291 RESID 12 (C): CA 56.658 56.658 56.102 0.556 RESID 12 (C): CB 33.625 33.625 31.066 2.559 RESID 12 (C): H 7.256 7.256 9.218 -1.962 RESID 13 (S): N 117.042 117.042 116.630 0.412 RESID 13 (S): HA 5.625 5.625 5.415 0.210 RESID 13 (S): CA 56.017 56.017 57.162 -1.145 RESID 13 (S): CB 66.920 66.920 64.852 2.068 RESID 13 (S): H 9.186 9.186 8.892 0.294 RESID 14 (H): N 119.162 119.162 122.840 -3.678 RESID 14 (H): HA 6.410 6.410 6.210 0.200 RESID 14 (H): CA 54.594 54.594 53.834 0.760 RESID 14 (H): CB 37.623 37.623 33.932 3.691 RESID 14 (H): H 9.902 9.902 9.605 0.297 RESID 15 (I): N 121.809 121.809 121.399 0.410 RESID 15 (I): HA 3.437 3.437 4.045 -0.608 RESID 15 (I): CA 61.876 61.876 59.827 2.050 RESID 15 (I): CB 41.793 41.793 41.190 0.603 RESID 15 (I): H 8.913 8.913 9.124 -0.211 RESID 16 (L): N 129.008 129.008 130.586 -1.578 RESID 16 (L): HA 5.018 5.018 5.031 -0.013 RESID 16 (L): CA 52.663 52.663 53.414 -0.751 RESID 16 (L): CB 45.016 45.016 43.807 1.209 RESID 16 (L): H 7.632 7.632 8.317 -0.685 RESID 17 (V): N 117.991 117.991 121.085 -3.094 RESID 17 (V): HA 4.959 4.959 4.705 0.254 RESID 17 (V): CA 58.841 58.841 58.926 -0.085 RESID 17 (V): CB 34.789 34.789 35.921 -1.132 RESID 17 (V): H 9.025 9.025 9.344 -0.319 RESID 18 (K): N 119.296 119.296 119.782 -0.486 RESID 18 (K): HA 4.401 4.401 4.401 0.000 RESID 18 (K): CA 59.373 59.373 57.391 1.982 RESID 18 (K): CB 34.310 34.310 32.654 1.656 RESID 18 (K): H 8.781 8.781 8.449 0.332 RESID 19 (K): N 114.107 114.107 120.712 -6.605 RESID 19 (K): HA 4.835 4.835 4.400 0.435 RESID 19 (K): CA 54.725 54.725 54.378 0.347 RESID 19 (K): CB 35.804 35.804 34.291 1.513 RESID 19 (K): H 8.023 8.023 7.504 0.519 RESID 20 (Q): N 125.662 125.662 124.773 0.889 RESID 20 (Q): HA 4.854 4.854 3.676 1.178 RESID 20 (Q): CA 59.435 59.435 59.872 -0.437 RESID 20 (Q): CB 27.969 27.969 28.212 -0.243 RESID 20 (Q): H 8.795 8.795 8.635 0.160 RESID 21 (G): CA 46.997 46.997 46.686 0.311 RESID 22 (E): N 119.712 119.712 122.440 -2.728 RESID 22 (E): HA 4.115 4.115 4.012 0.103 RESID 22 (E): CA 58.122 58.122 59.513 -1.391 RESID 22 (E): CB 29.716 29.716 29.359 0.357 RESID 22 (E): H 6.765 6.765 8.342 -1.577 RESID 23 (A): N 124.106 124.106 123.405 0.701 RESID 23 (A): HA 3.768 3.768 3.982 -0.214 RESID 23 (A): CA 54.905 54.905 55.478 -0.573 RESID 23 (A): CB 17.803 17.803 18.425 -0.622 RESID 23 (A): H 7.461 7.461 7.865 -0.404 RESID 24 (L): N 118.772 118.772 119.557 -0.785 RESID 24 (L): HA 4.179 4.179 4.356 -0.177 RESID 24 (L): CA 57.837 57.837 57.409 0.428 RESID 24 (L): CB 41.204 41.204 40.564 0.640 RESID 24 (L): H 7.989 7.989 8.507 -0.518 RESID 25 (A): N 121.590 121.590 122.698 -1.108 RESID 25 (A): HA 4.196 4.196 3.983 0.213 RESID 25 (A): CA 55.196 55.196 55.597 -0.401 RESID 25 (A): CB 17.897 17.897 18.234 -0.337 RESID 25 (A): H 7.472 7.472 8.572 -1.100 RESID 26 (V): N 118.603 118.603 116.619 1.984 RESID 26 (V): HA 3.270 3.270 3.588 -0.318 RESID 26 (V): CA 67.307 67.307 65.409 1.899 RESID 26 (V): CB 31.412 31.412 30.035 1.377 RESID 26 (V): H 7.633 7.633 8.271 -0.638 RESID 27 (Q): N 117.799 117.799 120.610 -2.811 RESID 27 (Q): HA 3.956 3.956 3.988 -0.032 RESID 27 (Q): CA 60.299 60.299 59.504 0.795 RESID 27 (Q): CB 29.820 29.820 28.452 1.368 RESID 27 (Q): H 8.000 8.000 8.231 -0.231 RESID 28 (E): N 118.775 118.775 118.859 -0.084 RESID 28 (E): HA 4.017 4.017 4.078 -0.061 RESID 28 (E): CA 59.575 59.575 59.037 0.538 RESID 28 (E): CB 29.610 29.610 29.271 0.339 RESID 28 (E): H 8.107 8.107 8.546 -0.439 RESID 29 (R): N 121.360 121.360 120.831 0.529 RESID 29 (R): HA 4.126 4.126 4.029 0.097 RESID 29 (R): CA 60.074 60.074 59.428 0.646 RESID 29 (R): CB 31.381 31.381 30.006 1.375 RESID 29 (R): H 8.084 8.084 8.358 -0.274 RESID 30 (L): N 120.289 120.289 119.791 0.498 RESID 30 (L): HA 4.335 4.335 4.462 -0.127 RESID 30 (L): CA 57.672 57.672 58.007 -0.335 RESID 30 (L): CB 41.740 41.740 41.342 0.399 RESID 30 (L): H 8.379 8.379 8.621 -0.242 RESID 31 (K): N 122.554 122.554 119.393 3.161 RESID 31 (K): HA 4.053 4.053 4.078 -0.025 RESID 31 (K): CA 59.429 59.429 58.366 1.063 RESID 31 (K): CB 32.319 32.319 31.721 0.598 RESID 31 (K): H 8.280 8.280 7.959 0.321 RESID 32 (A): N 119.271 119.271 118.652 0.619 RESID 32 (A): HA 4.378 4.378 4.210 0.168 RESID 32 (A): CA 52.576 52.576 53.217 -0.641 RESID 32 (A): CB 18.821 18.821 19.420 -0.599 RESID 32 (A): H 7.557 7.557 7.968 -0.411 RESID 33 (G): N 105.104 105.104 104.612 0.492 RESID 33 (G): CA 44.745 44.745 44.505 0.240 RESID 33 (G): H 7.758 7.758 7.743 0.015 RESID 34 (E): N 121.024 121.024 120.978 0.046 RESID 34 (E): HA 4.279 4.279 4.428 -0.149 RESID 34 (E): CA 58.172 58.172 55.797 2.375 RESID 34 (E): CB 30.736 30.736 30.891 -0.155 RESID 34 (E): H 7.871 7.871 7.820 0.051 RESID 35 (K): N 121.214 121.214 121.917 -0.703 RESID 35 (K): HA 4.265 4.265 4.313 -0.048 RESID 35 (K): CA 56.317 56.317 56.688 -0.371 RESID 35 (K): CB 33.062 33.062 33.238 -0.176 RESID 35 (K): H 8.776 8.776 8.633 0.143 RESID 36 (F): N 125.726 125.726 126.779 -1.053 RESID 36 (F): HA 3.643 3.643 4.183 -0.540 RESID 36 (F): CA 62.830 62.830 61.904 0.926 RESID 36 (F): CB 40.295 40.295 39.031 1.264 RESID 36 (F): H 8.972 8.972 8.990 -0.018 RESID 37 (G): N 103.959 103.959 105.573 -1.614 RESID 37 (G): CA 47.345 47.345 46.988 0.357 RESID 37 (G): H 9.123 9.123 8.930 0.193 RESID 38 (K): N 120.432 120.432 122.768 -2.336 RESID 38 (K): HA 4.058 4.058 4.005 0.053 RESID 38 (K): CA 59.029 59.029 59.433 -0.404 RESID 38 (K): CB 32.655 32.655 32.393 0.262 RESID 38 (K): H 6.683 6.683 7.659 -0.976 RESID 39 (L): N 119.598 119.598 119.271 0.327 RESID 39 (L): HA 3.907 3.907 3.968 -0.061 RESID 39 (L): CA 57.614 57.614 57.465 0.149 RESID 39 (L): CB 41.744 41.744 40.577 1.167 RESID 39 (L): H 7.754 7.754 7.833 -0.079 RESID 40 (A): N 121.385 121.385 122.241 -0.856 RESID 40 (A): HA 3.772 3.772 3.981 -0.209 RESID 40 (A): CA 55.875 55.875 54.804 1.071 RESID 40 (A): CB 17.185 17.185 18.532 -1.347 RESID 40 (A): H 8.437 8.437 8.416 0.021 RESID 41 (K): N 116.991 116.991 116.985 0.006 RESID 41 (K): HA 3.922 3.922 4.082 -0.160 RESID 41 (K): CA 59.759 59.759 58.878 0.881 RESID 41 (K): CB 32.611 32.611 32.157 0.454 RESID 41 (K): H 7.681 7.681 8.416 -0.735 RESID 42 (E): N 117.121 117.121 118.170 -1.049 RESID 42 (E): HA 4.028 4.028 4.180 -0.152 RESID 42 (E): CA 59.060 59.060 58.091 0.969 RESID 42 (E): CB 31.495 31.495 30.101 1.394 RESID 42 (E): H 7.796 7.796 7.800 -0.004 RESID 43 (L): N 112.754 112.754 118.418 -5.664 RESID 43 (L): HA 4.539 4.539 4.128 0.411 RESID 43 (L): CA 55.177 55.177 56.686 -1.509 RESID 43 (L): CB 45.062 45.062 42.695 2.367 RESID 43 (L): H 8.305 8.305 7.752 0.553 RESID 44 (S): N 110.514 110.514 113.115 -2.601 RESID 44 (S): HA 4.707 4.707 4.455 0.252 RESID 44 (S): CA 57.490 57.490 59.608 -2.118 RESID 44 (S): CB 65.461 65.461 63.511 1.950 RESID 44 (S): H 8.255 8.255 7.301 0.954 RESID 45 (I): N 120.438 120.438 117.050 3.388 RESID 45 (I): HA 4.419 4.419 4.171 0.248 RESID 45 (I): CA 61.859 61.859 61.056 0.803 RESID 45 (I): CB 37.129 37.129 38.144 -1.014 RESID 45 (I): H 9.238 9.238 8.658 0.580 RESID 46 (D): N 120.068 120.068 122.330 -2.262 RESID 46 (D): HA 4.378 4.378 4.656 -0.278 RESID 46 (D): CA 52.752 52.752 53.000 -0.248 RESID 46 (D): CB 40.416 40.416 40.704 -0.288 RESID 46 (D): H 7.488 7.488 7.683 -0.195 RESID 47 (G): N 114.910 114.910 113.474 1.436 RESID 47 (G): CA 47.318 47.318 47.141 0.177 RESID 47 (G): H 8.562 8.562 8.044 0.518 RESID 48 (G): N 106.725 106.725 109.900 -3.175 RESID 48 (G): CA 46.626 46.626 46.909 -0.283 RESID 48 (G): H 8.328 8.328 8.224 0.104 RESID 49 (S): N 110.646 110.646 118.635 -7.989 RESID 49 (S): HA 4.560 4.560 4.153 0.407 RESID 49 (S): CA 59.559 59.559 62.178 -2.619 RESID 49 (S): CB 65.469 65.469 63.167 2.302 RESID 49 (S): H 7.255 7.255 8.661 -1.406 RESID 50 (A): N 130.821 130.821 125.258 5.563 RESID 50 (A): HA 3.826 3.826 4.110 -0.284 RESID 50 (A): CA 56.870 56.870 55.139 1.731 RESID 50 (A): CB 19.385 19.385 18.077 1.308 RESID 50 (A): H 8.571 8.571 8.296 0.276 RESID 51 (K): N 110.700 110.700 117.431 -6.731 RESID 51 (K): HA 4.237 4.237 4.088 0.149 RESID 51 (K): CA 57.587 57.587 58.711 -1.124 RESID 51 (K): CB 32.118 32.118 32.020 0.098 RESID 51 (K): H 7.761 7.761 8.276 -0.515 RESID 52 (R): N 120.280 120.280 117.898 2.382 RESID 52 (R): HA 4.787 4.787 4.457 0.330 RESID 52 (R): CA 54.202 54.202 55.855 -1.653 RESID 52 (R): CB 29.504 29.504 30.397 -0.893 RESID 52 (R): H 7.650 7.650 7.665 -0.015 RESID 53 (D): N 117.809 117.809 117.373 0.436 RESID 53 (D): HA 4.401 4.401 4.388 0.013 RESID 53 (D): CA 56.347 56.347 55.588 0.759 RESID 53 (D): CB 38.622 38.622 39.027 -0.405 RESID 53 (D): H 8.157 8.157 8.209 -0.052 RESID 54 (G): N 104.041 104.041 104.318 -0.277 RESID 54 (G): CA 45.628 45.628 45.818 -0.190 RESID 54 (G): H 8.279 8.279 8.959 -0.680 RESID 55 (S): N 113.436 113.436 120.217 -6.781 RESID 55 (S): HA 4.578 4.578 4.311 0.267 RESID 55 (S): CA 59.851 59.851 59.134 0.717 RESID 55 (S): CB 64.102 64.102 62.239 1.863 RESID 55 (S): H 7.524 7.524 7.760 -0.236 RESID 56 (L): N 126.328 126.328 127.402 -1.074 RESID 56 (L): HA 4.491 4.491 4.006 0.485 RESID 56 (L): CA 54.138 54.138 56.880 -2.742 RESID 56 (L): CB 43.260 43.260 42.058 1.202 RESID 56 (L): H 8.818 8.818 8.646 0.172 RESID 57 (G): N 107.077 107.077 104.400 2.677 RESID 57 (G): CA 45.195 45.195 44.757 0.438 RESID 57 (G): H 8.072 8.072 7.922 0.150 RESID 58 (Y): N 115.734 115.734 122.168 -6.434 RESID 58 (Y): HA 5.191 5.191 4.730 0.461 RESID 58 (Y): CA 57.850 57.850 58.344 -0.494 RESID 58 (Y): CB 40.674 40.674 38.768 1.906 RESID 58 (Y): H 8.348 8.348 8.642 -0.294 RESID 59 (F): N 118.174 118.174 119.171 -0.997 RESID 59 (F): HA 5.037 5.037 4.957 0.080 RESID 59 (F): CA 56.315 56.315 56.105 0.210 RESID 59 (F): CB 41.590 41.590 41.628 -0.038 RESID 59 (F): H 9.136 9.136 8.314 0.822 RESID 60 (G): N 106.839 106.839 108.342 -1.503 RESID 60 (G): CA 43.161 43.161 43.611 -0.450 RESID 60 (G): H 8.594 8.594 8.495 0.099 RESID 61 (R): N 119.161 119.161 119.363 -0.202 RESID 61 (R): HA 4.003 4.003 4.544 -0.541 RESID 61 (R): CA 57.419 57.419 57.023 0.396 RESID 61 (R): CB 30.298 30.298 31.208 -0.910 RESID 61 (R): H 8.833 8.833 8.576 0.257 RESID 62 (G): N 112.714 112.714 112.176 0.538 RESID 62 (G): CA 45.501 45.501 45.142 0.359 RESID 62 (G): H 10.418 10.418 9.773 0.645 RESID 63 (K): N 120.687 120.687 121.512 -0.825 RESID 63 (K): HA 4.386 4.386 4.105 0.281 RESID 63 (K): CA 57.120 57.120 58.135 -1.015 RESID 63 (K): CB 34.862 34.862 32.450 2.412 RESID 63 (K): H 7.706 7.706 8.338 -0.632 RESID 64 (M): N 117.704 117.704 118.075 -0.371 RESID 64 (M): HA 4.608 4.608 4.154 0.454 RESID 64 (M): CA 51.959 51.959 54.222 -2.263 RESID 64 (M): CB 33.012 33.012 32.511 0.501 RESID 64 (M): H 9.046 9.046 7.804 1.242 RESID 65 (V): N 113.540 113.540 116.775 -3.235 RESID 65 (V): HA 4.213 4.213 4.218 -0.005 RESID 65 (V): CA 62.340 62.340 61.679 0.661 RESID 65 (V): CB 32.801 32.801 33.621 -0.820 RESID 65 (V): H 8.043 8.043 8.068 -0.025 RESID 66 (K): N 124.592 124.592 126.677 -2.085 RESID 66 (K): HA 4.203 4.203 4.185 0.018 RESID 66 (K): CA 61.422 61.422 60.822 0.600 RESID 66 (K): CB 30.433 30.433 29.622 0.811 RESID 66 (K): H 8.877 8.877 9.054 -0.177 RESID 67 (P): HA 4.451 4.451 4.299 0.152 RESID 67 (P): CA 66.049 66.049 65.812 0.237 RESID 67 (P): CB 31.251 31.251 31.318 -0.067 RESID 68 (F): N 115.149 115.149 120.029 -4.880 RESID 68 (F): HA 3.687 3.687 4.063 -0.376 RESID 68 (F): CA 60.756 60.756 61.881 -1.125 RESID 68 (F): CB 40.182 40.182 38.994 1.188 RESID 68 (F): H 6.997 6.997 8.023 -1.026 RESID 69 (E): N 119.933 119.933 119.318 0.615 RESID 69 (E): HA 3.996 3.996 4.092 -0.096 RESID 69 (E): CA 60.964 60.964 59.993 0.971 RESID 69 (E): CB 30.925 30.925 29.626 1.299 RESID 69 (E): H 8.562 8.562 8.477 0.085 RESID 70 (D): N 116.956 116.956 120.100 -3.144 RESID 70 (D): HA 4.385 4.385 4.532 -0.147 RESID 70 (D): CA 57.173 57.173 57.586 -0.413 RESID 70 (D): CB 40.188 40.188 40.946 -0.758 RESID 70 (D): H 9.074 9.074 8.739 0.335 RESID 71 (A): N 117.745 117.745 121.501 -3.756 RESID 71 (A): HA 4.172 4.172 3.952 0.220 RESID 71 (A): CA 54.315 54.315 55.015 -0.700 RESID 71 (A): CB 20.502 20.502 18.530 1.972 RESID 71 (A): H 6.888 6.888 8.047 -1.159 RESID 72 (A): N 120.783 120.783 121.777 -0.994 RESID 72 (A): HA 3.746 3.746 3.875 -0.129 RESID 72 (A): CA 55.393 55.393 54.537 0.856 RESID 72 (A): CB 19.084 19.084 18.473 0.611 RESID 72 (A): H 8.860 8.860 7.771 1.089 RESID 73 (F): N 110.353 110.353 117.758 -7.405 RESID 73 (F): HA 4.021 4.021 4.181 -0.160 RESID 73 (F): CA 61.566 61.566 61.922 -0.356 RESID 73 (F): CB 38.327 38.327 38.567 -0.240 RESID 73 (F): H 8.275 8.275 8.075 0.200 RESID 74 (R): N 116.189 116.189 118.198 -2.009 RESID 74 (R): HA 4.474 4.474 4.162 0.312 RESID 74 (R): CA 56.367 56.367 58.691 -2.324 RESID 74 (R): CB 31.700 31.700 30.045 1.655 RESID 74 (R): H 7.047 7.047 7.659 -0.612 RESID 75 (L): N 119.425 119.425 118.433 0.992 RESID 75 (L): HA 4.279 4.279 4.521 -0.242 RESID 75 (L): CA 55.001 55.001 54.208 0.793 RESID 75 (L): CB 43.145 43.145 41.262 1.883 RESID 75 (L): H 7.033 7.033 7.440 -0.407 RESID 76 (Q): N 121.205 121.205 119.180 2.025 RESID 76 (Q): HA 4.407 4.407 3.925 0.482 RESID 76 (Q): CA 54.459 54.459 58.541 -4.082 RESID 76 (Q): CB 29.620 29.620 27.953 1.667 RESID 76 (Q): H 9.087 9.087 7.597 1.490 RESID 77 (V): N 121.809 121.809 115.624 6.185 RESID 77 (V): HA 4.403 4.403 3.861 0.542 RESID 77 (V): CA 67.583 67.583 63.326 4.257 RESID 77 (V): CB 28.616 28.616 31.758 -3.142 RESID 77 (V): H 8.901 8.901 7.826 1.075 RESID 78 (G): N 117.559 117.559 107.158 10.401 RESID 78 (G): CA 45.133 45.133 44.603 0.530 RESID 78 (G): H 9.049 9.049 8.427 0.622 RESID 79 (E): N 122.304 122.304 120.743 1.561 RESID 79 (E): HA 4.267 4.267 4.533 -0.266 RESID 79 (E): CA 56.547 56.547 56.319 0.228 RESID 79 (E): CB 32.290 32.290 31.429 0.861 RESID 79 (E): H 8.093 8.093 7.680 0.413 RESID 80 (V): N 122.253 122.253 119.772 2.481 RESID 80 (V): HA 5.046 5.046 4.560 0.486 RESID 80 (V): CA 60.322 60.322 60.397 -0.075 RESID 80 (V): CB 33.557 33.557 32.713 0.844 RESID 80 (V): H 8.133 8.133 8.337 -0.204 RESID 81 (S): N 125.484 125.484 122.690 2.794 RESID 81 (S): HA 4.346 4.346 4.487 -0.141 RESID 81 (S): CA 59.316 59.316 57.871 1.444 RESID 81 (S): CB 65.988 65.988 63.890 2.098 RESID 81 (S): H 9.927 9.927 8.986 0.941 RESID 82 (E): N 116.381 116.381 121.562 -5.181 RESID 82 (E): HA 4.623 4.623 4.551 0.072 RESID 82 (E): CA 55.651 55.651 55.687 -0.036 RESID 82 (E): CB 28.330 28.330 29.164 -0.834 RESID 82 (E): H 7.986 7.986 8.554 -0.568 RESID 83 (P): HA 4.733 4.733 4.450 0.283 RESID 83 (P): CA 63.682 63.682 63.567 0.115 RESID 83 (P): CB 31.442 31.442 31.950 -0.508 RESID 84 (V): N 127.594 127.594 126.365 1.229 RESID 84 (V): HA 4.361 4.361 4.269 0.092 RESID 84 (V): CA 61.251 61.251 60.266 0.985 RESID 84 (V): CB 35.610 35.610 32.450 3.160 RESID 84 (V): H 9.630 9.630 9.118 0.512 RESID 85 (K): N 130.184 130.184 129.973 0.211 RESID 85 (K): HA 4.280 4.280 4.259 0.021 RESID 85 (K): CA 56.161 56.161 55.921 0.240 RESID 85 (K): CB 33.684 33.684 32.830 0.854 RESID 85 (K): H 8.827 8.827 8.773 0.054 RESID 86 (S): N 125.071 125.071 120.780 4.291 RESID 86 (S): HA 4.925 4.925 4.843 0.082 RESID 86 (S): CA 56.939 56.939 56.968 -0.029 RESID 86 (S): CB 67.836 67.836 66.347 1.489 RESID 86 (S): H 9.594 9.594 8.931 0.663 RESID 87 (E): N 118.510 118.510 119.480 -0.970 RESID 87 (E): HA 4.120 4.120 4.045 0.075 RESID 87 (E): CA 58.085 58.085 58.186 -0.101 RESID 87 (E): CB 29.380 29.380 29.241 0.139 RESID 87 (E): H 9.615 9.615 9.013 0.602 RESID 88 (F): N 118.385 118.385 119.073 -0.688 RESID 88 (F): HA 4.539 4.539 4.296 0.243 RESID 88 (F): CA 58.501 58.501 59.789 -1.288 RESID 88 (F): CB 40.159 40.159 39.843 0.316 RESID 88 (F): H 8.817 8.817 7.603 1.214 RESID 89 (G): N 107.269 107.269 103.684 3.585 RESID 89 (G): CA 45.088 45.088 45.016 0.072 RESID 89 (G): H 7.405 7.405 7.758 -0.353 RESID 90 (Y): N 119.181 119.181 120.487 -1.306 RESID 90 (Y): HA 5.080 5.080 5.419 -0.339 RESID 90 (Y): CA 57.336 57.336 57.293 0.043 RESID 90 (Y): CB 41.829 41.829 40.394 1.435 RESID 90 (Y): H 9.119 9.119 9.096 0.023 RESID 91 (H): N 120.399 120.399 122.625 -2.226 RESID 91 (H): HA 5.557 5.557 5.781 -0.224 RESID 91 (H): CA 54.446 54.446 54.247 0.199 RESID 91 (H): CB 31.297 31.297 32.975 -1.678 RESID 91 (H): H 9.879 9.879 9.755 0.124 RESID 92 (V): N 122.606 122.606 122.923 -0.317 RESID 92 (V): HA 3.987 3.987 4.390 -0.403 RESID 92 (V): CA 63.928 63.928 61.682 2.246 RESID 92 (V): CB 33.222 33.222 33.388 -0.166 RESID 92 (V): H 9.102 9.102 9.204 -0.102 RESID 93 (I): N 128.087 128.087 128.037 0.050 RESID 93 (I): HA 4.779 4.779 5.053 -0.274 RESID 93 (I): CA 60.936 60.936 59.872 1.064 RESID 93 (I): CB 41.772 41.772 40.620 1.152 RESID 93 (I): H 8.623 8.623 9.578 -0.955 RESID 94 (K): N 125.877 125.877 127.673 -1.796 RESID 94 (K): HA 5.311 5.311 5.218 0.093 RESID 94 (K): CA 54.233 54.233 53.770 0.463 RESID 94 (K): CB 36.488 36.488 36.121 0.367 RESID 94 (K): H 8.881 8.881 9.155 -0.274 RESID 95 (R): N 126.274 126.274 126.563 -0.289 RESID 95 (R): HA 5.023 5.023 4.319 0.704 RESID 95 (R): CA 56.014 56.014 56.125 -0.111 RESID 95 (R): CB 29.757 29.757 30.489 -0.732 RESID 95 (R): H 7.955 7.955 8.098 -0.143 RESID 96 (L): N 129.551 129.551 127.515 2.036 RESID 96 (L): HA 4.587 4.587 4.532 0.055 RESID 96 (L): CA 54.521 54.521 53.265 1.256 RESID 96 (L): CB 44.384 44.384 46.134 -1.750 RESID 96 (L): H 9.017 9.017 8.654 0.363 N HA C CA CB H RESID 3 (M): ----- 0.009 ----- 0.184 -2.802 ----- RESID 4 (G): ----- ----- ----- 0.385 ----- ----- RESID 5 (S): ----- -0.119 ----- 1.298 -0.414 ----- RESID 7 (A): ----- 0.155 ----- -0.650 1.734 ----- RESID 8 (D): -0.066 0.112 ----- -1.560 -0.174 0.342 RESID 9 (K): 0.883 0.128 ----- 0.597 0.862 0.259 RESID 10 (I): -7.125 0.517 ----- 0.017 3.682 -0.149 RESID 11 (K): -6.269 0.451 ----- -2.104 2.434 -0.599 RESID 12 (C): -4.459 0.291 ----- 0.556 2.559 -1.962 RESID 13 (S): 0.412 0.210 ----- -1.145 2.068 0.294 RESID 14 (H): -3.678 0.200 ----- 0.760 3.691 0.297 RESID 15 (I): 0.410 -0.608 ----- 2.050 0.603 -0.211 RESID 16 (L): -1.578 -0.013 ----- -0.751 1.209 -0.685 RESID 17 (V): -3.094 0.254 ----- -0.085 -1.132 -0.319 RESID 18 (K): -0.486 0.000 ----- 1.982 1.656 0.332 RESID 19 (K): -6.605 0.435 ----- 0.347 1.513 0.519 RESID 20 (Q): 0.889 1.178 ----- -0.437 -0.243 0.160 RESID 21 (G): ----- ----- ----- 0.311 ----- ----- RESID 22 (E): -2.728 0.103 ----- -1.391 0.357 -1.577 RESID 23 (A): 0.701 -0.214 ----- -0.573 -0.622 -0.404 RESID 24 (L): -0.785 -0.177 ----- 0.428 0.640 -0.518 RESID 25 (A): -1.108 0.213 ----- -0.401 -0.337 -1.100 RESID 26 (V): 1.984 -0.318 ----- 1.899 1.377 -0.638 RESID 27 (Q): -2.811 -0.032 ----- 0.795 1.368 -0.231 RESID 28 (E): -0.084 -0.061 ----- 0.538 0.339 -0.439 RESID 29 (R): 0.529 0.097 ----- 0.646 1.375 -0.274 RESID 30 (L): 0.498 -0.127 ----- -0.335 0.399 -0.242 RESID 31 (K): 3.161 -0.025 ----- 1.063 0.598 0.321 RESID 32 (A): 0.619 0.168 ----- -0.641 -0.599 -0.411 RESID 33 (G): 0.492 ----- ----- 0.240 ----- 0.015 RESID 34 (E): 0.046 -0.149 ----- 2.375 -0.155 0.051 RESID 35 (K): -0.703 -0.048 ----- -0.371 -0.176 0.143 RESID 36 (F): -1.053 -0.540 ----- 0.926 1.264 -0.018 RESID 37 (G): -1.614 ----- ----- 0.357 ----- 0.193 RESID 38 (K): -2.336 0.053 ----- -0.404 0.262 -0.976 RESID 39 (L): 0.327 -0.061 ----- 0.149 1.167 -0.079 RESID 40 (A): -0.856 -0.209 ----- 1.071 -1.347 0.021 RESID 41 (K): 0.006 -0.160 ----- 0.881 0.454 -0.735 RESID 42 (E): -1.049 -0.152 ----- 0.969 1.394 -0.004 RESID 43 (L): -5.664 0.411 ----- -1.509 2.367 0.553 RESID 44 (S): -2.601 0.252 ----- -2.118 1.950 0.954 RESID 45 (I): 3.388 0.248 ----- 0.803 -1.014 0.580 RESID 46 (D): -2.262 -0.278 ----- -0.248 -0.288 -0.195 RESID 47 (G): 1.436 ----- ----- 0.177 ----- 0.518 RESID 48 (G): -3.175 ----- ----- -0.283 ----- 0.104 RESID 49 (S): -7.989 0.407 ----- -2.619 2.302 -1.406 RESID 50 (A): 5.563 -0.284 ----- 1.731 1.308 0.276 RESID 51 (K): -6.731 0.149 ----- -1.124 0.098 -0.515 RESID 52 (R): 2.382 0.330 ----- -1.653 -0.893 -0.015 RESID 53 (D): 0.436 0.013 ----- 0.759 -0.405 -0.052 RESID 54 (G): -0.277 ----- ----- -0.190 ----- -0.680 RESID 55 (S): -6.781 0.267 ----- 0.717 1.863 -0.236 RESID 56 (L): -1.074 0.485 ----- -2.742 1.202 0.172 RESID 57 (G): 2.677 ----- ----- 0.438 ----- 0.150 RESID 58 (Y): -6.434 0.461 ----- -0.494 1.906 -0.294 RESID 59 (F): -0.997 0.080 ----- 0.210 -0.038 0.822 RESID 60 (G): -1.503 ----- ----- -0.450 ----- 0.099 RESID 61 (R): -0.202 -0.541 ----- 0.396 -0.910 0.257 RESID 62 (G): 0.538 ----- ----- 0.359 ----- 0.645 RESID 63 (K): -0.825 0.281 ----- -1.015 2.412 -0.632 RESID 64 (M): -0.371 0.454 ----- -2.263 0.501 1.242 RESID 65 (V): -3.235 -0.005 ----- 0.661 -0.820 -0.025 RESID 66 (K): -2.085 0.018 ----- 0.600 0.811 -0.177 RESID 67 (P): ----- 0.152 ----- 0.237 -0.067 ----- RESID 68 (F): -4.880 -0.376 ----- -1.125 1.188 -1.026 RESID 69 (E): 0.615 -0.096 ----- 0.971 1.299 0.085 RESID 70 (D): -3.144 -0.147 ----- -0.413 -0.758 0.335 RESID 71 (A): -3.756 0.220 ----- -0.700 1.972 -1.159 RESID 72 (A): -0.994 -0.129 ----- 0.856 0.611 1.089 RESID 73 (F): -7.405 -0.160 ----- -0.356 -0.240 0.200 RESID 74 (R): -2.009 0.312 ----- -2.324 1.655 -0.612 RESID 75 (L): 0.992 -0.242 ----- 0.793 1.883 -0.407 RESID 76 (Q): 2.025 0.482 ----- -4.082 1.667 1.490 RESID 77 (V): 6.185 0.542 ----- 4.257 -3.142 1.075 RESID 78 (G): 10.401 ----- ----- 0.530 ----- 0.622 RESID 79 (E): 1.561 -0.266 ----- 0.228 0.861 0.413 RESID 80 (V): 2.481 0.486 ----- -0.075 0.844 -0.204 RESID 81 (S): 2.794 -0.141 ----- 1.444 2.098 0.941 RESID 82 (E): -5.181 0.072 ----- -0.036 -0.834 -0.568 RESID 83 (P): ----- 0.283 ----- 0.115 -0.508 ----- RESID 84 (V): 1.229 0.092 ----- 0.985 3.160 0.512 RESID 85 (K): 0.211 0.021 ----- 0.240 0.854 0.054 RESID 86 (S): 4.291 0.082 ----- -0.029 1.489 0.663 RESID 87 (E): -0.970 0.075 ----- -0.101 0.139 0.602 RESID 88 (F): -0.688 0.243 ----- -1.288 0.316 1.214 RESID 89 (G): 3.585 ----- ----- 0.072 ----- -0.353 RESID 90 (Y): -1.306 -0.339 ----- 0.043 1.435 0.023 RESID 91 (H): -2.226 -0.224 ----- 0.199 -1.678 0.124 RESID 92 (V): -0.317 -0.403 ----- 2.246 -0.166 -0.102 RESID 93 (I): 0.050 -0.274 ----- 1.064 1.152 -0.955 RESID 94 (K): -1.796 0.093 ----- 0.463 0.367 -0.274 RESID 95 (R): -0.289 0.704 ----- -0.111 -0.732 -0.143 RESID 96 (L): 2.036 0.055 ----- 1.256 -1.750 0.363 DATA CS_STAT_INFO N RMS: 3.245 ppm Count: 86 Average Difference: 0.812 +/- 3.160 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 106 Average Difference: -0.103 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.203 ppm Count: 94 Average Difference: -0.065 +/- 1.208 ppm DATA CS_STAT_INFO CB RMS: 1.443 ppm Count: 82 Average Difference: -0.612 +/- 1.315 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 86 Average Difference: 0.029 +/- 0.628 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.470 4.470 4.466 0.004 RESID 2 (P): CA 63.246 63.246 62.391 0.855 RESID 2 (P): CB 32.388 32.388 32.516 -0.127 RESID 3 (M): HA 4.476 4.476 4.203 0.273 RESID 3 (M): CA 56.002 56.002 57.582 -1.580 RESID 3 (M): CB 32.025 32.025 32.428 -0.404 RESID 4 (G): CA 45.433 45.433 45.168 0.265 RESID 5 (S): HA 4.427 4.427 2.708 1.719 RESID 5 (S): CA 58.631 58.631 59.116 -0.485 RESID 5 (S): CB 64.117 64.117 62.272 1.845 RESID 7 (A): HA 4.425 4.425 4.016 0.409 RESID 7 (A): CA 52.645 52.645 54.252 -1.607 RESID 7 (A): CB 19.616 19.616 18.342 1.274 RESID 8 (D): N 119.103 119.103 118.257 0.846 RESID 8 (D): HA 4.621 4.621 4.491 0.130 RESID 8 (D): CA 55.170 55.170 55.873 -0.703 RESID 8 (D): CB 41.375 41.375 41.033 0.342 RESID 8 (D): H 8.353 8.353 8.531 -0.178 RESID 9 (K): N 117.781 117.781 117.922 -0.141 RESID 9 (K): HA 4.966 4.966 4.523 0.443 RESID 9 (K): CA 55.367 55.367 55.886 -0.519 RESID 9 (K): CB 36.080 36.080 33.638 2.442 RESID 9 (K): H 7.858 7.858 7.388 0.470 RESID 10 (I): N 114.675 114.675 121.079 -6.404 RESID 10 (I): HA 4.514 4.514 4.123 0.391 RESID 10 (I): CA 59.560 59.560 57.787 1.773 RESID 10 (I): CB 42.395 42.395 37.619 4.776 RESID 10 (I): H 8.254 8.254 8.362 -0.108 RESID 11 (K): N 121.626 121.626 128.499 -6.873 RESID 11 (K): HA 4.791 4.791 4.671 0.120 RESID 11 (K): CA 53.911 53.911 56.669 -2.758 RESID 11 (K): CB 33.603 33.603 31.649 1.954 RESID 11 (K): H 7.974 7.974 8.843 -0.869 RESID 12 (C): N 118.054 118.054 123.422 -5.368 RESID 12 (C): HA 5.638 5.638 5.420 0.218 RESID 12 (C): CA 56.658 56.658 56.321 0.337 RESID 12 (C): CB 33.625 33.625 31.159 2.466 RESID 12 (C): H 7.256 7.256 9.528 -2.272 RESID 13 (S): N 117.042 117.042 115.741 1.301 RESID 13 (S): HA 5.625 5.625 5.744 -0.119 RESID 13 (S): CA 56.017 56.017 56.850 -0.833 RESID 13 (S): CB 66.920 66.920 65.855 1.065 RESID 13 (S): H 9.186 9.186 9.004 0.182 RESID 14 (H): N 119.162 119.162 120.498 -1.336 RESID 14 (H): HA 6.410 6.410 6.159 0.251 RESID 14 (H): CA 54.594 54.594 54.408 0.186 RESID 14 (H): CB 37.623 37.623 34.323 3.300 RESID 14 (H): H 9.902 9.902 9.348 0.554 RESID 15 (I): N 121.809 121.809 121.550 0.259 RESID 15 (I): HA 3.437 3.437 4.085 -0.648 RESID 15 (I): CA 61.876 61.876 59.861 2.015 RESID 15 (I): CB 41.793 41.793 41.927 -0.134 RESID 15 (I): H 8.913 8.913 9.140 -0.227 RESID 16 (L): N 129.008 129.008 129.558 -0.550 RESID 16 (L): HA 5.018 5.018 4.965 0.053 RESID 16 (L): CA 52.663 52.663 53.005 -0.342 RESID 16 (L): CB 45.016 45.016 42.186 2.830 RESID 16 (L): H 7.632 7.632 8.358 -0.726 RESID 17 (V): N 117.991 117.991 120.534 -2.543 RESID 17 (V): HA 4.959 4.959 4.662 0.297 RESID 17 (V): CA 58.841 58.841 59.533 -0.692 RESID 17 (V): CB 34.789 34.789 34.771 0.018 RESID 17 (V): H 9.025 9.025 9.249 -0.224 RESID 18 (K): N 119.296 119.296 121.147 -1.851 RESID 18 (K): HA 4.401 4.401 4.212 0.189 RESID 18 (K): CA 59.373 59.373 59.243 0.130 RESID 18 (K): CB 34.310 34.310 32.900 1.410 RESID 18 (K): H 8.781 8.781 8.581 0.200 RESID 19 (K): N 114.107 114.107 118.185 -4.078 RESID 19 (K): HA 4.835 4.835 4.408 0.427 RESID 19 (K): CA 54.725 54.725 54.569 0.156 RESID 19 (K): CB 35.804 35.804 34.479 1.325 RESID 19 (K): H 8.023 8.023 7.904 0.119 RESID 20 (Q): N 125.662 125.662 122.434 3.228 RESID 20 (Q): HA 4.854 4.854 3.808 1.046 RESID 20 (Q): CA 59.435 59.435 59.588 -0.153 RESID 20 (Q): CB 27.969 27.969 28.234 -0.265 RESID 20 (Q): H 8.795 8.795 8.561 0.234 RESID 21 (G): CA 46.997 46.997 47.065 -0.068 RESID 22 (E): N 119.712 119.712 122.474 -2.762 RESID 22 (E): HA 4.115 4.115 4.013 0.102 RESID 22 (E): CA 58.122 58.122 59.496 -1.374 RESID 22 (E): CB 29.716 29.716 29.387 0.329 RESID 22 (E): H 6.765 6.765 8.350 -1.585 RESID 23 (A): N 124.106 124.106 123.013 1.093 RESID 23 (A): HA 3.768 3.768 3.980 -0.212 RESID 23 (A): CA 54.905 54.905 55.369 -0.464 RESID 23 (A): CB 17.803 17.803 18.557 -0.754 RESID 23 (A): H 7.461 7.461 8.170 -0.709 RESID 24 (L): N 118.772 118.772 119.184 -0.412 RESID 24 (L): HA 4.179 4.179 3.873 0.306 RESID 24 (L): CA 57.837 57.837 57.926 -0.089 RESID 24 (L): CB 41.204 41.204 41.588 -0.384 RESID 24 (L): H 7.989 7.989 8.643 -0.654 RESID 25 (A): N 121.590 121.590 122.249 -0.659 RESID 25 (A): HA 4.196 4.196 3.992 0.204 RESID 25 (A): CA 55.196 55.196 55.491 -0.295 RESID 25 (A): CB 17.897 17.897 18.179 -0.282 RESID 25 (A): H 7.472 7.472 8.431 -0.959 RESID 26 (V): N 118.603 118.603 116.407 2.196 RESID 26 (V): HA 3.270 3.270 3.603 -0.333 RESID 26 (V): CA 67.307 67.307 66.040 1.267 RESID 26 (V): CB 31.412 31.412 31.143 0.269 RESID 26 (V): H 7.633 7.633 8.095 -0.462 RESID 27 (Q): N 117.799 117.799 120.379 -2.580 RESID 27 (Q): HA 3.956 3.956 4.002 -0.046 RESID 27 (Q): CA 60.299 60.299 59.340 0.959 RESID 27 (Q): CB 29.820 29.820 28.652 1.168 RESID 27 (Q): H 8.000 8.000 8.329 -0.329 RESID 28 (E): N 118.775 118.775 117.861 0.914 RESID 28 (E): HA 4.017 4.017 4.142 -0.125 RESID 28 (E): CA 59.575 59.575 58.597 0.978 RESID 28 (E): CB 29.610 29.610 29.308 0.302 RESID 28 (E): H 8.107 8.107 8.458 -0.351 RESID 29 (R): N 121.360 121.360 121.298 0.062 RESID 29 (R): HA 4.126 4.126 4.100 0.026 RESID 29 (R): CA 60.074 60.074 58.987 1.087 RESID 29 (R): CB 31.381 31.381 30.182 1.199 RESID 29 (R): H 8.084 8.084 8.119 -0.035 RESID 30 (L): N 120.289 120.289 119.218 1.071 RESID 30 (L): HA 4.335 4.335 4.252 0.083 RESID 30 (L): CA 57.672 57.672 57.649 0.023 RESID 30 (L): CB 41.740 41.740 41.142 0.598 RESID 30 (L): H 8.379 8.379 8.591 -0.212 RESID 31 (K): N 122.554 122.554 118.953 3.601 RESID 31 (K): HA 4.053 4.053 4.052 0.001 RESID 31 (K): CA 59.429 59.429 58.189 1.240 RESID 31 (K): CB 32.319 32.319 31.638 0.681 RESID 31 (K): H 8.280 8.280 7.724 0.556 RESID 32 (A): N 119.271 119.271 118.711 0.560 RESID 32 (A): HA 4.378 4.378 4.196 0.182 RESID 32 (A): CA 52.576 52.576 53.033 -0.457 RESID 32 (A): CB 18.821 18.821 19.275 -0.454 RESID 32 (A): H 7.557 7.557 7.597 -0.040 RESID 33 (G): N 105.104 105.104 104.823 0.281 RESID 33 (G): CA 44.745 44.745 44.477 0.268 RESID 33 (G): H 7.758 7.758 7.711 0.047 RESID 34 (E): N 121.024 121.024 120.912 0.112 RESID 34 (E): HA 4.279 4.279 4.200 0.079 RESID 34 (E): CA 58.172 58.172 56.581 1.591 RESID 34 (E): CB 30.736 30.736 30.458 0.278 RESID 34 (E): H 7.871 7.871 7.904 -0.033 RESID 35 (K): N 121.214 121.214 123.340 -2.126 RESID 35 (K): HA 4.265 4.265 4.228 0.037 RESID 35 (K): CA 56.317 56.317 56.562 -0.245 RESID 35 (K): CB 33.062 33.062 32.703 0.359 RESID 35 (K): H 8.776 8.776 8.442 0.334 RESID 36 (F): N 125.726 125.726 127.405 -1.679 RESID 36 (F): HA 3.643 3.643 4.215 -0.572 RESID 36 (F): CA 62.830 62.830 62.180 0.650 RESID 36 (F): CB 40.295 40.295 39.380 0.914 RESID 36 (F): H 8.972 8.972 9.014 -0.042 RESID 37 (G): N 103.959 103.959 105.875 -1.916 RESID 37 (G): CA 47.345 47.345 47.120 0.225 RESID 37 (G): H 9.123 9.123 8.957 0.166 RESID 38 (K): N 120.432 120.432 122.581 -2.149 RESID 38 (K): HA 4.058 4.058 4.021 0.037 RESID 38 (K): CA 59.029 59.029 59.239 -0.210 RESID 38 (K): CB 32.655 32.655 32.329 0.326 RESID 38 (K): H 6.683 6.683 7.317 -0.634 RESID 39 (L): N 119.598 119.598 119.330 0.268 RESID 39 (L): HA 3.907 3.907 3.959 -0.052 RESID 39 (L): CA 57.614 57.614 57.437 0.177 RESID 39 (L): CB 41.744 41.744 40.419 1.325 RESID 39 (L): H 7.754 7.754 7.937 -0.183 RESID 40 (A): N 121.385 121.385 122.895 -1.510 RESID 40 (A): HA 3.772 3.772 3.953 -0.181 RESID 40 (A): CA 55.875 55.875 54.883 0.992 RESID 40 (A): CB 17.185 17.185 18.408 -1.223 RESID 40 (A): H 8.437 8.437 8.415 0.022 RESID 41 (K): N 116.991 116.991 117.362 -0.371 RESID 41 (K): HA 3.922 3.922 3.984 -0.062 RESID 41 (K): CA 59.759 59.759 59.102 0.657 RESID 41 (K): CB 32.611 32.611 32.419 0.192 RESID 41 (K): H 7.681 7.681 8.351 -0.670 RESID 42 (E): N 117.121 117.121 117.636 -0.515 RESID 42 (E): HA 4.028 4.028 4.126 -0.098 RESID 42 (E): CA 59.060 59.060 58.747 0.313 RESID 42 (E): CB 31.495 31.495 30.228 1.267 RESID 42 (E): H 7.796 7.796 8.037 -0.241 RESID 43 (L): N 112.754 112.754 112.680 0.074 RESID 43 (L): HA 4.539 4.539 4.627 -0.088 RESID 43 (L): CA 55.177 55.177 54.270 0.907 RESID 43 (L): CB 45.062 45.062 41.517 3.545 RESID 43 (L): H 8.305 8.305 8.165 0.140 RESID 44 (S): N 110.514 110.514 117.167 -6.653 RESID 44 (S): HA 4.707 4.707 4.372 0.335 RESID 44 (S): CA 57.490 57.490 60.056 -2.566 RESID 44 (S): CB 65.461 65.461 63.562 1.899 RESID 44 (S): H 8.255 8.255 7.535 0.720 RESID 45 (I): N 120.438 120.438 116.813 3.625 RESID 45 (I): HA 4.419 4.419 4.308 0.111 RESID 45 (I): CA 61.859 61.859 60.636 1.223 RESID 45 (I): CB 37.129 37.129 38.544 -1.415 RESID 45 (I): H 9.238 9.238 8.734 0.504 RESID 46 (D): N 120.068 120.068 122.261 -2.193 RESID 46 (D): HA 4.378 4.378 4.725 -0.347 RESID 46 (D): CA 52.752 52.752 53.104 -0.352 RESID 46 (D): CB 40.416 40.416 41.438 -1.022 RESID 46 (D): H 7.488 7.488 7.526 -0.038 RESID 47 (G): N 114.910 114.910 114.301 0.609 RESID 47 (G): CA 47.318 47.318 46.857 0.461 RESID 47 (G): H 8.562 8.562 8.450 0.112 RESID 48 (G): N 106.725 106.725 109.190 -2.465 RESID 48 (G): CA 46.626 46.626 47.206 -0.580 RESID 48 (G): H 8.328 8.328 8.220 0.108 RESID 49 (S): N 110.646 110.646 118.535 -7.889 RESID 49 (S): HA 4.560 4.560 4.190 0.370 RESID 49 (S): CA 59.559 59.559 62.086 -2.527 RESID 49 (S): CB 65.469 65.469 62.995 2.474 RESID 49 (S): H 7.255 7.255 7.893 -0.638 RESID 50 (A): N 130.821 130.821 124.951 5.870 RESID 50 (A): HA 3.826 3.826 4.036 -0.210 RESID 50 (A): CA 56.870 56.870 54.831 2.039 RESID 50 (A): CB 19.385 19.385 18.109 1.276 RESID 50 (A): H 8.571 8.571 7.955 0.616 RESID 51 (K): N 110.700 110.700 118.674 -7.974 RESID 51 (K): HA 4.237 4.237 4.080 0.157 RESID 51 (K): CA 57.587 57.587 58.542 -0.955 RESID 51 (K): CB 32.118 32.118 32.451 -0.333 RESID 51 (K): H 7.761 7.761 8.430 -0.669 RESID 52 (R): N 120.280 120.280 118.060 2.220 RESID 52 (R): HA 4.787 4.787 4.446 0.341 RESID 52 (R): CA 54.202 54.202 55.214 -1.012 RESID 52 (R): CB 29.504 29.504 29.902 -0.398 RESID 52 (R): H 7.650 7.650 7.962 -0.312 RESID 53 (D): N 117.809 117.809 118.492 -0.683 RESID 53 (D): HA 4.401 4.401 4.294 0.107 RESID 53 (D): CA 56.347 56.347 54.868 1.479 RESID 53 (D): CB 38.622 38.622 38.734 -0.112 RESID 53 (D): H 8.157 8.157 7.980 0.177 RESID 54 (G): N 104.041 104.041 106.107 -2.066 RESID 54 (G): CA 45.628 45.628 46.262 -0.634 RESID 54 (G): H 8.279 8.279 9.156 -0.877 RESID 55 (S): N 113.436 113.436 119.035 -5.599 RESID 55 (S): HA 4.578 4.578 4.368 0.210 RESID 55 (S): CA 59.851 59.851 58.310 1.541 RESID 55 (S): CB 64.102 64.102 61.816 2.286 RESID 55 (S): H 7.524 7.524 8.568 -1.044 RESID 56 (L): N 126.328 126.328 122.186 4.142 RESID 56 (L): HA 4.491 4.491 3.909 0.582 RESID 56 (L): CA 54.138 54.138 56.890 -2.752 RESID 56 (L): CB 43.260 43.260 42.005 1.255 RESID 56 (L): H 8.818 8.818 8.321 0.497 RESID 57 (G): N 107.077 107.077 103.157 3.920 RESID 57 (G): CA 45.195 45.195 44.901 0.294 RESID 57 (G): H 8.072 8.072 8.037 0.035 RESID 58 (Y): N 115.734 115.734 121.144 -5.410 RESID 58 (Y): HA 5.191 5.191 5.165 0.026 RESID 58 (Y): CA 57.850 57.850 55.153 2.697 RESID 58 (Y): CB 40.674 40.674 38.486 2.188 RESID 58 (Y): H 8.348 8.348 7.496 0.852 RESID 59 (F): N 118.174 118.174 117.974 0.200 RESID 59 (F): HA 5.037 5.037 4.909 0.128 RESID 59 (F): CA 56.315 56.315 56.404 -0.089 RESID 59 (F): CB 41.590 41.590 41.770 -0.180 RESID 59 (F): H 9.136 9.136 8.098 1.038 RESID 60 (G): N 106.839 106.839 108.227 -1.388 RESID 60 (G): CA 43.161 43.161 43.621 -0.460 RESID 60 (G): H 8.594 8.594 8.570 0.024 RESID 61 (R): N 119.161 119.161 119.628 -0.467 RESID 61 (R): HA 4.003 4.003 4.653 -0.650 RESID 61 (R): CA 57.419 57.419 56.869 0.550 RESID 61 (R): CB 30.298 30.298 31.015 -0.717 RESID 61 (R): H 8.833 8.833 8.571 0.262 RESID 62 (G): N 112.714 112.714 114.534 -1.820 RESID 62 (G): CA 45.501 45.501 45.315 0.186 RESID 62 (G): H 10.418 10.418 10.121 0.296 RESID 63 (K): N 120.687 120.687 121.974 -1.287 RESID 63 (K): HA 4.386 4.386 4.139 0.247 RESID 63 (K): CA 57.120 57.120 57.838 -0.718 RESID 63 (K): CB 34.862 34.862 32.561 2.301 RESID 63 (K): H 7.706 7.706 8.204 -0.498 RESID 64 (M): N 117.704 117.704 118.602 -0.898 RESID 64 (M): HA 4.608 4.608 4.163 0.445 RESID 64 (M): CA 51.959 51.959 53.801 -1.842 RESID 64 (M): CB 33.012 33.012 32.571 0.441 RESID 64 (M): H 9.046 9.046 8.061 0.985 RESID 65 (V): N 113.540 113.540 117.376 -3.836 RESID 65 (V): HA 4.213 4.213 4.142 0.071 RESID 65 (V): CA 62.340 62.340 61.485 0.855 RESID 65 (V): CB 32.801 32.801 32.664 0.137 RESID 65 (V): H 8.043 8.043 8.027 0.016 RESID 66 (K): N 124.592 124.592 127.487 -2.895 RESID 66 (K): HA 4.203 4.203 4.436 -0.233 RESID 66 (K): CA 61.422 61.422 61.169 0.253 RESID 66 (K): CB 30.433 30.433 30.215 0.218 RESID 66 (K): H 8.877 8.877 8.981 -0.104 RESID 67 (P): HA 4.451 4.451 4.286 0.165 RESID 67 (P): CA 66.049 66.049 65.668 0.381 RESID 67 (P): CB 31.251 31.251 31.269 -0.018 RESID 68 (F): N 115.149 115.149 120.179 -5.030 RESID 68 (F): HA 3.687 3.687 3.949 -0.262 RESID 68 (F): CA 60.756 60.756 61.908 -1.152 RESID 68 (F): CB 40.182 40.182 38.924 1.258 RESID 68 (F): H 6.997 6.997 7.876 -0.879 RESID 69 (E): N 119.933 119.933 119.226 0.707 RESID 69 (E): HA 3.996 3.996 3.674 0.322 RESID 69 (E): CA 60.964 60.964 59.660 1.304 RESID 69 (E): CB 30.925 30.925 29.332 1.593 RESID 69 (E): H 8.562 8.562 8.287 0.275 RESID 70 (D): N 116.956 116.956 120.284 -3.328 RESID 70 (D): HA 4.385 4.385 4.566 -0.181 RESID 70 (D): CA 57.173 57.173 57.548 -0.375 RESID 70 (D): CB 40.188 40.188 40.787 -0.599 RESID 70 (D): H 9.074 9.074 8.593 0.481 RESID 71 (A): N 117.745 117.745 121.571 -3.826 RESID 71 (A): HA 4.172 4.172 3.885 0.287 RESID 71 (A): CA 54.315 54.315 55.094 -0.779 RESID 71 (A): CB 20.502 20.502 18.377 2.125 RESID 71 (A): H 6.888 6.888 8.188 -1.300 RESID 72 (A): N 120.783 120.783 122.096 -1.313 RESID 72 (A): HA 3.746 3.746 3.824 -0.078 RESID 72 (A): CA 55.393 55.393 54.650 0.743 RESID 72 (A): CB 19.084 19.084 18.478 0.606 RESID 72 (A): H 8.860 8.860 7.879 0.981 RESID 73 (F): N 110.353 110.353 116.907 -6.554 RESID 73 (F): HA 4.021 4.021 4.266 -0.245 RESID 73 (F): CA 61.566 61.566 60.848 0.718 RESID 73 (F): CB 38.327 38.327 38.255 0.072 RESID 73 (F): H 8.275 8.275 7.955 0.320 RESID 74 (R): N 116.189 116.189 119.163 -2.974 RESID 74 (R): HA 4.474 4.474 4.066 0.408 RESID 74 (R): CA 56.367 56.367 59.261 -2.894 RESID 74 (R): CB 31.700 31.700 30.234 1.466 RESID 74 (R): H 7.047 7.047 8.068 -1.021 RESID 75 (L): N 119.425 119.425 118.038 1.387 RESID 75 (L): HA 4.279 4.279 4.407 -0.128 RESID 75 (L): CA 55.001 55.001 54.624 0.377 RESID 75 (L): CB 43.145 43.145 41.124 2.021 RESID 75 (L): H 7.033 7.033 8.078 -1.045 RESID 76 (Q): N 121.205 121.205 118.762 2.443 RESID 76 (Q): HA 4.407 4.407 3.978 0.429 RESID 76 (Q): CA 54.459 54.459 58.527 -4.068 RESID 76 (Q): CB 29.620 29.620 27.992 1.628 RESID 76 (Q): H 9.087 9.087 7.559 1.528 RESID 77 (V): N 121.809 121.809 116.634 5.175 RESID 77 (V): HA 4.403 4.403 3.878 0.525 RESID 77 (V): CA 67.583 67.583 63.566 4.017 RESID 77 (V): CB 28.616 28.616 32.633 -4.018 RESID 77 (V): H 8.901 8.901 7.567 1.334 RESID 78 (G): N 117.559 117.559 105.553 12.006 RESID 78 (G): CA 45.133 45.133 44.545 0.588 RESID 78 (G): H 9.049 9.049 8.528 0.521 RESID 79 (E): N 122.304 122.304 120.129 2.175 RESID 79 (E): HA 4.267 4.267 4.546 -0.279 RESID 79 (E): CA 56.547 56.547 55.024 1.523 RESID 79 (E): CB 32.290 32.290 31.744 0.547 RESID 79 (E): H 8.093 8.093 7.649 0.444 RESID 80 (V): N 122.253 122.253 120.372 1.881 RESID 80 (V): HA 5.046 5.046 4.527 0.519 RESID 80 (V): CA 60.322 60.322 61.309 -0.987 RESID 80 (V): CB 33.557 33.557 32.890 0.667 RESID 80 (V): H 8.133 8.133 8.286 -0.153 RESID 81 (S): N 125.484 125.484 123.859 1.625 RESID 81 (S): HA 4.346 4.346 4.428 -0.082 RESID 81 (S): CA 59.316 59.316 58.158 1.158 RESID 81 (S): CB 65.988 65.988 64.072 1.916 RESID 81 (S): H 9.927 9.927 8.935 0.992 RESID 82 (E): N 116.381 116.381 120.677 -4.296 RESID 82 (E): HA 4.623 4.623 4.361 0.262 RESID 82 (E): CA 55.651 55.651 55.679 -0.028 RESID 82 (E): CB 28.330 28.330 28.971 -0.641 RESID 82 (E): H 7.986 7.986 8.575 -0.589 RESID 83 (P): HA 4.733 4.733 4.532 0.201 RESID 83 (P): CA 63.682 63.682 63.455 0.227 RESID 83 (P): CB 31.442 31.442 32.035 -0.593 RESID 84 (V): N 127.594 127.594 125.777 1.817 RESID 84 (V): HA 4.361 4.361 4.377 -0.016 RESID 84 (V): CA 61.251 61.251 60.611 0.639 RESID 84 (V): CB 35.610 35.610 34.918 0.692 RESID 84 (V): H 9.630 9.630 9.032 0.598 RESID 85 (K): N 130.184 130.184 129.462 0.722 RESID 85 (K): HA 4.280 4.280 5.118 -0.838 RESID 85 (K): CA 56.161 56.161 55.093 1.068 RESID 85 (K): CB 33.684 33.684 34.345 -0.661 RESID 85 (K): H 8.827 8.827 8.761 0.066 RESID 86 (S): N 125.071 125.071 122.220 2.851 RESID 86 (S): HA 4.925 4.925 4.923 0.002 RESID 86 (S): CA 56.939 56.939 56.808 0.131 RESID 86 (S): CB 67.836 67.836 66.046 1.790 RESID 86 (S): H 9.594 9.594 9.009 0.585 RESID 87 (E): N 118.510 118.510 119.535 -1.025 RESID 87 (E): HA 4.120 4.120 4.086 0.034 RESID 87 (E): CA 58.085 58.085 58.083 0.002 RESID 87 (E): CB 29.380 29.380 29.253 0.127 RESID 87 (E): H 9.615 9.615 8.944 0.671 RESID 88 (F): N 118.385 118.385 119.585 -1.200 RESID 88 (F): HA 4.539 4.539 4.219 0.320 RESID 88 (F): CA 58.501 58.501 59.996 -1.495 RESID 88 (F): CB 40.159 40.159 39.726 0.433 RESID 88 (F): H 8.817 8.817 8.297 0.520 RESID 89 (G): N 107.269 107.269 103.792 3.477 RESID 89 (G): CA 45.088 45.088 44.634 0.454 RESID 89 (G): H 7.405 7.405 7.377 0.028 RESID 90 (Y): N 119.181 119.181 121.757 -2.576 RESID 90 (Y): HA 5.080 5.080 5.793 -0.713 RESID 90 (Y): CA 57.336 57.336 57.179 0.157 RESID 90 (Y): CB 41.829 41.829 40.558 1.271 RESID 90 (Y): H 9.119 9.119 8.182 0.937 RESID 91 (H): N 120.399 120.399 121.870 -1.471 RESID 91 (H): HA 5.557 5.557 5.646 -0.089 RESID 91 (H): CA 54.446 54.446 54.003 0.443 RESID 91 (H): CB 31.297 31.297 33.044 -1.747 RESID 91 (H): H 9.879 9.879 9.835 0.044 RESID 92 (V): N 122.606 122.606 122.486 0.120 RESID 92 (V): HA 3.987 3.987 4.449 -0.462 RESID 92 (V): CA 63.928 63.928 61.951 1.977 RESID 92 (V): CB 33.222 33.222 33.729 -0.507 RESID 92 (V): H 9.102 9.102 9.240 -0.138 RESID 93 (I): N 128.087 128.087 128.563 -0.476 RESID 93 (I): HA 4.779 4.779 5.082 -0.303 RESID 93 (I): CA 60.936 60.936 59.772 1.165 RESID 93 (I): CB 41.772 41.772 40.499 1.273 RESID 93 (I): H 8.623 8.623 9.664 -1.041 RESID 94 (K): N 125.877 125.877 128.227 -2.350 RESID 94 (K): HA 5.311 5.311 4.896 0.415 RESID 94 (K): CA 54.233 54.233 53.663 0.570 RESID 94 (K): CB 36.488 36.488 34.558 1.930 RESID 94 (K): H 8.881 8.881 8.991 -0.110 RESID 95 (R): N 126.274 126.274 127.060 -0.786 RESID 95 (R): HA 5.023 5.023 4.216 0.807 RESID 95 (R): CA 56.014 56.014 56.556 -0.542 RESID 95 (R): CB 29.757 29.757 31.235 -1.478 RESID 95 (R): H 7.955 7.955 8.184 -0.229 RESID 96 (L): N 129.551 129.551 128.090 1.461 RESID 96 (L): HA 4.587 4.587 4.566 0.021 RESID 96 (L): CA 54.521 54.521 53.809 0.712 RESID 96 (L): CB 44.384 44.384 45.052 -0.668 RESID 96 (L): H 9.017 9.017 8.633 0.384 N HA C CA CB H RESID 3 (M): ----- 0.273 ----- -1.580 -0.404 ----- RESID 4 (G): ----- ----- ----- 0.265 ----- ----- RESID 5 (S): ----- 1.719 ----- -0.485 1.845 ----- RESID 7 (A): ----- 0.409 ----- -1.607 1.274 ----- RESID 8 (D): 0.846 0.130 ----- -0.703 0.342 -0.178 RESID 9 (K): -0.141 0.443 ----- -0.519 2.442 0.470 RESID 10 (I): -6.404 0.391 ----- 1.773 4.776 -0.108 RESID 11 (K): -6.873 0.120 ----- -2.758 1.954 -0.869 RESID 12 (C): -5.368 0.218 ----- 0.337 2.466 -2.272 RESID 13 (S): 1.301 -0.119 ----- -0.833 1.065 0.182 RESID 14 (H): -1.336 0.251 ----- 0.186 3.300 0.554 RESID 15 (I): 0.259 -0.648 ----- 2.015 -0.134 -0.227 RESID 16 (L): -0.550 0.053 ----- -0.342 2.830 -0.726 RESID 17 (V): -2.543 0.297 ----- -0.692 0.018 -0.224 RESID 18 (K): -1.851 0.189 ----- 0.130 1.410 0.200 RESID 19 (K): -4.078 0.427 ----- 0.156 1.325 0.119 RESID 20 (Q): 3.228 1.046 ----- -0.153 -0.265 0.234 RESID 21 (G): ----- ----- ----- -0.068 ----- ----- RESID 22 (E): -2.762 0.102 ----- -1.374 0.329 -1.585 RESID 23 (A): 1.093 -0.212 ----- -0.464 -0.754 -0.709 RESID 24 (L): -0.412 0.306 ----- -0.089 -0.384 -0.654 RESID 25 (A): -0.659 0.204 ----- -0.295 -0.282 -0.959 RESID 26 (V): 2.196 -0.333 ----- 1.267 0.269 -0.462 RESID 27 (Q): -2.580 -0.046 ----- 0.959 1.168 -0.329 RESID 28 (E): 0.914 -0.125 ----- 0.978 0.302 -0.351 RESID 29 (R): 0.062 0.026 ----- 1.087 1.199 -0.035 RESID 30 (L): 1.071 0.083 ----- 0.023 0.598 -0.212 RESID 31 (K): 3.601 0.001 ----- 1.240 0.681 0.556 RESID 32 (A): 0.560 0.182 ----- -0.457 -0.454 -0.040 RESID 33 (G): 0.281 ----- ----- 0.268 ----- 0.047 RESID 34 (E): 0.112 0.079 ----- 1.591 0.278 -0.033 RESID 35 (K): -2.126 0.037 ----- -0.245 0.359 0.334 RESID 36 (F): -1.679 -0.572 ----- 0.650 0.914 -0.042 RESID 37 (G): -1.916 ----- ----- 0.225 ----- 0.166 RESID 38 (K): -2.149 0.037 ----- -0.210 0.326 -0.634 RESID 39 (L): 0.268 -0.052 ----- 0.177 1.325 -0.183 RESID 40 (A): -1.510 -0.181 ----- 0.992 -1.223 0.022 RESID 41 (K): -0.371 -0.062 ----- 0.657 0.192 -0.670 RESID 42 (E): -0.515 -0.098 ----- 0.313 1.267 -0.241 RESID 43 (L): 0.074 -0.088 ----- 0.907 3.545 0.140 RESID 44 (S): -6.653 0.335 ----- -2.566 1.899 0.720 RESID 45 (I): 3.625 0.111 ----- 1.223 -1.415 0.504 RESID 46 (D): -2.193 -0.347 ----- -0.352 -1.022 -0.038 RESID 47 (G): 0.609 ----- ----- 0.461 ----- 0.112 RESID 48 (G): -2.465 ----- ----- -0.580 ----- 0.108 RESID 49 (S): -7.889 0.370 ----- -2.527 2.474 -0.638 RESID 50 (A): 5.870 -0.210 ----- 2.039 1.276 0.616 RESID 51 (K): -7.974 0.157 ----- -0.955 -0.333 -0.669 RESID 52 (R): 2.220 0.341 ----- -1.012 -0.398 -0.312 RESID 53 (D): -0.683 0.107 ----- 1.479 -0.112 0.177 RESID 54 (G): -2.066 ----- ----- -0.634 ----- -0.877 RESID 55 (S): -5.599 0.210 ----- 1.541 2.286 -1.044 RESID 56 (L): 4.142 0.582 ----- -2.752 1.255 0.497 RESID 57 (G): 3.920 ----- ----- 0.294 ----- 0.035 RESID 58 (Y): -5.410 0.026 ----- 2.697 2.188 0.852 RESID 59 (F): 0.200 0.128 ----- -0.089 -0.180 1.038 RESID 60 (G): -1.388 ----- ----- -0.460 ----- 0.024 RESID 61 (R): -0.467 -0.650 ----- 0.550 -0.717 0.262 RESID 62 (G): -1.820 ----- ----- 0.186 ----- 0.296 RESID 63 (K): -1.287 0.247 ----- -0.718 2.301 -0.498 RESID 64 (M): -0.898 0.445 ----- -1.842 0.441 0.985 RESID 65 (V): -3.836 0.071 ----- 0.855 0.137 0.016 RESID 66 (K): -2.895 -0.233 ----- 0.253 0.218 -0.104 RESID 67 (P): ----- 0.165 ----- 0.381 -0.018 ----- RESID 68 (F): -5.030 -0.262 ----- -1.152 1.258 -0.879 RESID 69 (E): 0.707 0.322 ----- 1.304 1.593 0.275 RESID 70 (D): -3.328 -0.181 ----- -0.375 -0.599 0.481 RESID 71 (A): -3.826 0.287 ----- -0.779 2.125 -1.300 RESID 72 (A): -1.313 -0.078 ----- 0.743 0.606 0.981 RESID 73 (F): -6.554 -0.245 ----- 0.718 0.072 0.320 RESID 74 (R): -2.974 0.408 ----- -2.894 1.466 -1.021 RESID 75 (L): 1.387 -0.128 ----- 0.377 2.021 -1.045 RESID 76 (Q): 2.443 0.429 ----- -4.068 1.628 1.528 RESID 77 (V): 5.175 0.525 ----- 4.017 -4.018 1.334 RESID 78 (G): 12.006 ----- ----- 0.588 ----- 0.521 RESID 79 (E): 2.175 -0.279 ----- 1.523 0.547 0.444 RESID 80 (V): 1.881 0.519 ----- -0.987 0.667 -0.153 RESID 81 (S): 1.625 -0.082 ----- 1.158 1.916 0.992 RESID 82 (E): -4.296 0.262 ----- -0.028 -0.641 -0.589 RESID 83 (P): ----- 0.201 ----- 0.227 -0.593 ----- RESID 84 (V): 1.817 -0.016 ----- 0.639 0.692 0.598 RESID 85 (K): 0.722 -0.838 ----- 1.068 -0.661 0.066 RESID 86 (S): 2.851 0.002 ----- 0.131 1.790 0.585 RESID 87 (E): -1.025 0.034 ----- 0.002 0.127 0.671 RESID 88 (F): -1.200 0.320 ----- -1.495 0.433 0.520 RESID 89 (G): 3.477 ----- ----- 0.454 ----- 0.028 RESID 90 (Y): -2.576 -0.713 ----- 0.157 1.271 0.937 RESID 91 (H): -1.471 -0.089 ----- 0.443 -1.747 0.044 RESID 92 (V): 0.120 -0.462 ----- 1.977 -0.507 -0.138 RESID 93 (I): -0.476 -0.303 ----- 1.165 1.273 -1.041 RESID 94 (K): -2.350 0.415 ----- 0.570 1.930 -0.110 RESID 95 (R): -0.786 0.807 ----- -0.542 -1.478 -0.229 RESID 96 (L): 1.461 0.021 ----- 0.712 -0.668 0.384 DATA CS_STAT_INFO N RMS: 3.294 ppm Count: 86 Average Difference: 0.724 +/- 3.232 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 106 Average Difference: -0.133 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.245 ppm Count: 94 Average Difference: -0.078 +/- 1.249 ppm DATA CS_STAT_INFO CB RMS: 1.484 ppm Count: 82 Average Difference: -0.665 +/- 1.334 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 86 Average Difference: 0.029 +/- 0.655 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.470 4.470 4.524 -0.054 RESID 2 (P): CA 63.246 63.246 62.474 0.772 RESID 2 (P): CB 32.388 32.388 32.326 0.062 RESID 3 (M): HA 4.476 4.476 4.322 0.154 RESID 3 (M): CA 56.002 56.002 56.600 -0.598 RESID 3 (M): CB 32.025 32.025 32.580 -0.555 RESID 4 (G): CA 45.433 45.433 45.041 0.392 RESID 5 (S): HA 4.427 4.427 4.578 -0.151 RESID 5 (S): CA 58.631 58.631 58.326 0.305 RESID 5 (S): CB 64.117 64.117 64.088 0.028 RESID 7 (A): HA 4.425 4.425 4.274 0.151 RESID 7 (A): CA 52.645 52.645 51.869 0.776 RESID 7 (A): CB 19.616 19.616 16.789 2.827 RESID 8 (D): N 119.103 119.103 120.727 -1.624 RESID 8 (D): HA 4.621 4.621 4.493 0.128 RESID 8 (D): CA 55.170 55.170 56.180 -1.010 RESID 8 (D): CB 41.375 41.375 41.031 0.345 RESID 8 (D): H 8.353 8.353 8.742 -0.389 RESID 9 (K): N 117.781 117.781 118.702 -0.921 RESID 9 (K): HA 4.966 4.966 4.557 0.409 RESID 9 (K): CA 55.367 55.367 55.260 0.107 RESID 9 (K): CB 36.080 36.080 34.067 2.013 RESID 9 (K): H 7.858 7.858 7.782 0.076 RESID 10 (I): N 114.675 114.675 121.907 -7.232 RESID 10 (I): HA 4.514 4.514 3.907 0.607 RESID 10 (I): CA 59.560 59.560 57.846 1.714 RESID 10 (I): CB 42.395 42.395 37.774 4.621 RESID 10 (I): H 8.254 8.254 8.571 -0.317 RESID 11 (K): N 121.626 121.626 127.837 -6.211 RESID 11 (K): HA 4.791 4.791 4.251 0.540 RESID 11 (K): CA 53.911 53.911 56.302 -2.391 RESID 11 (K): CB 33.603 33.603 31.676 1.927 RESID 11 (K): H 7.974 7.974 8.520 -0.546 RESID 12 (C): N 118.054 118.054 123.908 -5.854 RESID 12 (C): HA 5.638 5.638 5.291 0.347 RESID 12 (C): CA 56.658 56.658 56.485 0.173 RESID 12 (C): CB 33.625 33.625 31.576 2.049 RESID 12 (C): H 7.256 7.256 9.118 -1.862 RESID 13 (S): N 117.042 117.042 116.414 0.628 RESID 13 (S): HA 5.625 5.625 5.818 -0.193 RESID 13 (S): CA 56.017 56.017 57.353 -1.336 RESID 13 (S): CB 66.920 66.920 65.913 1.007 RESID 13 (S): H 9.186 9.186 9.040 0.146 RESID 14 (H): N 119.162 119.162 120.908 -1.746 RESID 14 (H): HA 6.410 6.410 6.110 0.300 RESID 14 (H): CA 54.594 54.594 54.264 0.330 RESID 14 (H): CB 37.623 37.623 34.004 3.619 RESID 14 (H): H 9.902 9.902 9.316 0.586 RESID 15 (I): N 121.809 121.809 122.177 -0.368 RESID 15 (I): HA 3.437 3.437 4.119 -0.682 RESID 15 (I): CA 61.876 61.876 59.603 2.273 RESID 15 (I): CB 41.793 41.793 41.388 0.405 RESID 15 (I): H 8.913 8.913 9.094 -0.181 RESID 16 (L): N 129.008 129.008 130.136 -1.128 RESID 16 (L): HA 5.018 5.018 4.948 0.070 RESID 16 (L): CA 52.663 52.663 53.545 -0.882 RESID 16 (L): CB 45.016 45.016 43.691 1.325 RESID 16 (L): H 7.632 7.632 8.320 -0.688 RESID 17 (V): N 117.991 117.991 121.169 -3.178 RESID 17 (V): HA 4.959 4.959 4.592 0.367 RESID 17 (V): CA 58.841 58.841 59.532 -0.691 RESID 17 (V): CB 34.789 34.789 34.897 -0.108 RESID 17 (V): H 9.025 9.025 9.216 -0.191 RESID 18 (K): N 119.296 119.296 121.586 -2.290 RESID 18 (K): HA 4.401 4.401 4.152 0.249 RESID 18 (K): CA 59.373 59.373 59.073 0.300 RESID 18 (K): CB 34.310 34.310 32.906 1.404 RESID 18 (K): H 8.781 8.781 8.510 0.271 RESID 19 (K): N 114.107 114.107 118.328 -4.221 RESID 19 (K): HA 4.835 4.835 4.480 0.355 RESID 19 (K): CA 54.725 54.725 53.998 0.727 RESID 19 (K): CB 35.804 35.804 33.996 1.808 RESID 19 (K): H 8.023 8.023 8.335 -0.312 RESID 20 (Q): N 125.662 125.662 122.362 3.300 RESID 20 (Q): HA 4.854 4.854 3.890 0.964 RESID 20 (Q): CA 59.435 59.435 59.497 -0.062 RESID 20 (Q): CB 27.969 27.969 28.485 -0.516 RESID 20 (Q): H 8.795 8.795 8.686 0.109 RESID 21 (G): CA 46.997 46.997 46.918 0.079 RESID 22 (E): N 119.712 119.712 122.549 -2.837 RESID 22 (E): HA 4.115 4.115 4.020 0.095 RESID 22 (E): CA 58.122 58.122 59.529 -1.407 RESID 22 (E): CB 29.716 29.716 29.376 0.340 RESID 22 (E): H 6.765 6.765 8.369 -1.604 RESID 23 (A): N 124.106 124.106 123.305 0.801 RESID 23 (A): HA 3.768 3.768 3.965 -0.197 RESID 23 (A): CA 54.905 54.905 55.542 -0.637 RESID 23 (A): CB 17.803 17.803 18.372 -0.570 RESID 23 (A): H 7.461 7.461 7.971 -0.510 RESID 24 (L): N 118.772 118.772 119.021 -0.249 RESID 24 (L): HA 4.179 4.179 3.998 0.181 RESID 24 (L): CA 57.837 57.837 57.768 0.069 RESID 24 (L): CB 41.204 41.204 40.769 0.435 RESID 24 (L): H 7.989 7.989 8.295 -0.306 RESID 25 (A): N 121.590 121.590 122.742 -1.152 RESID 25 (A): HA 4.196 4.196 3.985 0.211 RESID 25 (A): CA 55.196 55.196 55.605 -0.409 RESID 25 (A): CB 17.897 17.897 18.257 -0.360 RESID 25 (A): H 7.472 7.472 8.569 -1.097 RESID 26 (V): N 118.603 118.603 116.514 2.089 RESID 26 (V): HA 3.270 3.270 3.609 -0.339 RESID 26 (V): CA 67.307 67.307 65.535 1.772 RESID 26 (V): CB 31.412 31.412 30.066 1.346 RESID 26 (V): H 7.633 7.633 8.473 -0.840 RESID 27 (Q): N 117.799 117.799 120.656 -2.857 RESID 27 (Q): HA 3.956 3.956 3.997 -0.041 RESID 27 (Q): CA 60.299 60.299 59.483 0.816 RESID 27 (Q): CB 29.820 29.820 28.468 1.352 RESID 27 (Q): H 8.000 8.000 8.299 -0.299 RESID 28 (E): N 118.775 118.775 118.763 0.012 RESID 28 (E): HA 4.017 4.017 4.077 -0.060 RESID 28 (E): CA 59.575 59.575 58.895 0.680 RESID 28 (E): CB 29.610 29.610 29.251 0.359 RESID 28 (E): H 8.107 8.107 8.593 -0.486 RESID 29 (R): N 121.360 121.360 120.746 0.614 RESID 29 (R): HA 4.126 4.126 4.064 0.062 RESID 29 (R): CA 60.074 60.074 59.199 0.875 RESID 29 (R): CB 31.381 31.381 30.136 1.245 RESID 29 (R): H 8.084 8.084 8.103 -0.019 RESID 30 (L): N 120.289 120.289 119.104 1.185 RESID 30 (L): HA 4.335 4.335 4.407 -0.072 RESID 30 (L): CA 57.672 57.672 57.800 -0.128 RESID 30 (L): CB 41.740 41.740 41.169 0.572 RESID 30 (L): H 8.379 8.379 8.666 -0.287 RESID 31 (K): N 122.554 122.554 119.136 3.418 RESID 31 (K): HA 4.053 4.053 4.083 -0.030 RESID 31 (K): CA 59.429 59.429 58.395 1.034 RESID 31 (K): CB 32.319 32.319 31.434 0.885 RESID 31 (K): H 8.280 8.280 7.849 0.431 RESID 32 (A): N 119.271 119.271 119.033 0.238 RESID 32 (A): HA 4.378 4.378 4.250 0.128 RESID 32 (A): CA 52.576 52.576 52.642 -0.066 RESID 32 (A): CB 18.821 18.821 18.896 -0.075 RESID 32 (A): H 7.557 7.557 7.357 0.200 RESID 33 (G): N 105.104 105.104 105.306 -0.202 RESID 33 (G): CA 44.745 44.745 44.610 0.135 RESID 33 (G): H 7.758 7.758 7.776 -0.018 RESID 34 (E): N 121.024 121.024 121.201 -0.177 RESID 34 (E): HA 4.279 4.279 4.312 -0.033 RESID 34 (E): CA 58.172 58.172 56.829 1.343 RESID 34 (E): CB 30.736 30.736 30.573 0.163 RESID 34 (E): H 7.871 7.871 7.727 0.144 RESID 35 (K): N 121.214 121.214 122.337 -1.123 RESID 35 (K): HA 4.265 4.265 4.338 -0.073 RESID 35 (K): CA 56.317 56.317 56.283 0.034 RESID 35 (K): CB 33.062 33.062 33.104 -0.042 RESID 35 (K): H 8.776 8.776 8.561 0.215 RESID 36 (F): N 125.726 125.726 125.389 0.337 RESID 36 (F): HA 3.643 3.643 4.192 -0.549 RESID 36 (F): CA 62.830 62.830 62.319 0.511 RESID 36 (F): CB 40.295 40.295 39.012 1.283 RESID 36 (F): H 8.972 8.972 8.990 -0.018 RESID 37 (G): N 103.959 103.959 106.418 -2.459 RESID 37 (G): CA 47.345 47.345 46.923 0.422 RESID 37 (G): H 9.123 9.123 8.672 0.451 RESID 38 (K): N 120.432 120.432 122.646 -2.214 RESID 38 (K): HA 4.058 4.058 4.041 0.017 RESID 38 (K): CA 59.029 59.029 59.111 -0.082 RESID 38 (K): CB 32.655 32.655 32.333 0.322 RESID 38 (K): H 6.683 6.683 8.026 -1.343 RESID 39 (L): N 119.598 119.598 119.236 0.362 RESID 39 (L): HA 3.907 3.907 4.055 -0.148 RESID 39 (L): CA 57.614 57.614 57.716 -0.102 RESID 39 (L): CB 41.744 41.744 40.525 1.219 RESID 39 (L): H 7.754 7.754 8.183 -0.429 RESID 40 (A): N 121.385 121.385 122.805 -1.420 RESID 40 (A): HA 3.772 3.772 3.969 -0.197 RESID 40 (A): CA 55.875 55.875 54.640 1.235 RESID 40 (A): CB 17.185 17.185 18.438 -1.253 RESID 40 (A): H 8.437 8.437 8.255 0.182 RESID 41 (K): N 116.991 116.991 116.652 0.339 RESID 41 (K): HA 3.922 3.922 4.059 -0.137 RESID 41 (K): CA 59.759 59.759 59.299 0.460 RESID 41 (K): CB 32.611 32.611 32.648 -0.036 RESID 41 (K): H 7.681 7.681 8.121 -0.440 RESID 42 (E): N 117.121 117.121 117.363 -0.242 RESID 42 (E): HA 4.028 4.028 4.133 -0.105 RESID 42 (E): CA 59.060 59.060 58.500 0.560 RESID 42 (E): CB 31.495 31.495 30.338 1.157 RESID 42 (E): H 7.796 7.796 8.106 -0.310 RESID 43 (L): N 112.754 112.754 118.293 -5.539 RESID 43 (L): HA 4.539 4.539 4.514 0.025 RESID 43 (L): CA 55.177 55.177 55.336 -0.159 RESID 43 (L): CB 45.062 45.062 43.781 1.281 RESID 43 (L): H 8.305 8.305 8.174 0.131 RESID 44 (S): N 110.514 110.514 115.864 -5.350 RESID 44 (S): HA 4.707 4.707 4.392 0.315 RESID 44 (S): CA 57.490 57.490 59.559 -2.069 RESID 44 (S): CB 65.461 65.461 63.712 1.749 RESID 44 (S): H 8.255 8.255 7.581 0.674 RESID 45 (I): N 120.438 120.438 117.207 3.231 RESID 45 (I): HA 4.419 4.419 4.162 0.257 RESID 45 (I): CA 61.859 61.859 60.863 0.996 RESID 45 (I): CB 37.129 37.129 38.076 -0.947 RESID 45 (I): H 9.238 9.238 8.435 0.803 RESID 46 (D): N 120.068 120.068 122.213 -2.145 RESID 46 (D): HA 4.378 4.378 4.690 -0.312 RESID 46 (D): CA 52.752 52.752 52.894 -0.142 RESID 46 (D): CB 40.416 40.416 40.463 -0.047 RESID 46 (D): H 7.488 7.488 7.726 -0.238 RESID 47 (G): N 114.910 114.910 113.374 1.536 RESID 47 (G): CA 47.318 47.318 47.070 0.248 RESID 47 (G): H 8.562 8.562 8.055 0.507 RESID 48 (G): N 106.725 106.725 109.957 -3.232 RESID 48 (G): CA 46.626 46.626 47.103 -0.477 RESID 48 (G): H 8.328 8.328 8.210 0.118 RESID 49 (S): N 110.646 110.646 118.325 -7.679 RESID 49 (S): HA 4.560 4.560 4.298 0.262 RESID 49 (S): CA 59.559 59.559 61.667 -2.108 RESID 49 (S): CB 65.469 65.469 63.307 2.162 RESID 49 (S): H 7.255 7.255 8.657 -1.402 RESID 50 (A): N 130.821 130.821 125.512 5.309 RESID 50 (A): HA 3.826 3.826 4.110 -0.284 RESID 50 (A): CA 56.870 56.870 54.941 1.929 RESID 50 (A): CB 19.385 19.385 18.113 1.272 RESID 50 (A): H 8.571 8.571 8.408 0.163 RESID 51 (K): N 110.700 110.700 118.599 -7.899 RESID 51 (K): HA 4.237 4.237 4.011 0.226 RESID 51 (K): CA 57.587 57.587 59.341 -1.754 RESID 51 (K): CB 32.118 32.118 32.559 -0.441 RESID 51 (K): H 7.761 7.761 8.683 -0.922 RESID 52 (R): N 120.280 120.280 117.729 2.551 RESID 52 (R): HA 4.787 4.787 4.458 0.329 RESID 52 (R): CA 54.202 54.202 55.503 -1.301 RESID 52 (R): CB 29.504 29.504 29.920 -0.416 RESID 52 (R): H 7.650 7.650 7.521 0.129 RESID 53 (D): N 117.809 117.809 117.178 0.631 RESID 53 (D): HA 4.401 4.401 4.356 0.045 RESID 53 (D): CA 56.347 56.347 55.088 1.259 RESID 53 (D): CB 38.622 38.622 38.172 0.451 RESID 53 (D): H 8.157 8.157 8.420 -0.263 RESID 54 (G): N 104.041 104.041 104.464 -0.423 RESID 54 (G): CA 45.628 45.628 46.284 -0.656 RESID 54 (G): H 8.279 8.279 9.124 -0.845 RESID 55 (S): N 113.436 113.436 118.664 -5.228 RESID 55 (S): HA 4.578 4.578 4.469 0.109 RESID 55 (S): CA 59.851 59.851 58.633 1.218 RESID 55 (S): CB 64.102 64.102 62.120 1.982 RESID 55 (S): H 7.524 7.524 7.974 -0.450 RESID 56 (L): N 126.328 126.328 125.094 1.234 RESID 56 (L): HA 4.491 4.491 4.030 0.461 RESID 56 (L): CA 54.138 54.138 56.826 -2.688 RESID 56 (L): CB 43.260 43.260 42.168 1.092 RESID 56 (L): H 8.818 8.818 8.156 0.662 RESID 57 (G): N 107.077 107.077 104.217 2.860 RESID 57 (G): CA 45.195 45.195 44.649 0.546 RESID 57 (G): H 8.072 8.072 7.844 0.228 RESID 58 (Y): N 115.734 115.734 121.439 -5.705 RESID 58 (Y): HA 5.191 5.191 4.653 0.538 RESID 58 (Y): CA 57.850 57.850 58.151 -0.301 RESID 58 (Y): CB 40.674 40.674 38.865 1.809 RESID 58 (Y): H 8.348 8.348 8.386 -0.038 RESID 59 (F): N 118.174 118.174 120.051 -1.877 RESID 59 (F): HA 5.037 5.037 5.016 0.021 RESID 59 (F): CA 56.315 56.315 56.205 0.110 RESID 59 (F): CB 41.590 41.590 41.836 -0.246 RESID 59 (F): H 9.136 9.136 8.128 1.008 RESID 60 (G): N 106.839 106.839 108.356 -1.517 RESID 60 (G): CA 43.161 43.161 43.351 -0.190 RESID 60 (G): H 8.594 8.594 8.639 -0.045 RESID 61 (R): N 119.161 119.161 119.697 -0.536 RESID 61 (R): HA 4.003 4.003 4.286 -0.283 RESID 61 (R): CA 57.419 57.419 57.639 -0.220 RESID 61 (R): CB 30.298 30.298 30.755 -0.457 RESID 61 (R): H 8.833 8.833 8.614 0.219 RESID 62 (G): N 112.714 112.714 112.570 0.144 RESID 62 (G): CA 45.501 45.501 45.154 0.347 RESID 62 (G): H 10.418 10.418 9.999 0.419 RESID 63 (K): N 120.687 120.687 120.039 0.648 RESID 63 (K): HA 4.386 4.386 4.315 0.071 RESID 63 (K): CA 57.120 57.120 56.645 0.475 RESID 63 (K): CB 34.862 34.862 33.105 1.757 RESID 63 (K): H 7.706 7.706 8.087 -0.381 RESID 64 (M): N 117.704 117.704 117.567 0.137 RESID 64 (M): HA 4.608 4.608 4.441 0.167 RESID 64 (M): CA 51.959 51.959 52.564 -0.605 RESID 64 (M): CB 33.012 33.012 34.591 -1.579 RESID 64 (M): H 9.046 9.046 7.655 1.391 RESID 65 (V): N 113.540 113.540 118.911 -5.371 RESID 65 (V): HA 4.213 4.213 4.231 -0.018 RESID 65 (V): CA 62.340 62.340 61.048 1.292 RESID 65 (V): CB 32.801 32.801 33.511 -0.710 RESID 65 (V): H 8.043 8.043 8.148 -0.105 RESID 66 (K): N 124.592 124.592 126.335 -1.743 RESID 66 (K): HA 4.203 4.203 4.119 0.084 RESID 66 (K): CA 61.422 61.422 61.027 0.395 RESID 66 (K): CB 30.433 30.433 30.350 0.083 RESID 66 (K): H 8.877 8.877 8.980 -0.103 RESID 67 (P): HA 4.451 4.451 4.303 0.148 RESID 67 (P): CA 66.049 66.049 65.653 0.396 RESID 67 (P): CB 31.251 31.251 31.276 -0.025 RESID 68 (F): N 115.149 115.149 120.327 -5.178 RESID 68 (F): HA 3.687 3.687 4.054 -0.367 RESID 68 (F): CA 60.756 60.756 61.863 -1.107 RESID 68 (F): CB 40.182 40.182 38.999 1.183 RESID 68 (F): H 6.997 6.997 7.656 -0.659 RESID 69 (E): N 119.933 119.933 119.223 0.710 RESID 69 (E): HA 3.996 3.996 4.277 -0.281 RESID 69 (E): CA 60.964 60.964 60.020 0.944 RESID 69 (E): CB 30.925 30.925 29.557 1.368 RESID 69 (E): H 8.562 8.562 8.753 -0.191 RESID 70 (D): N 116.956 116.956 120.552 -3.596 RESID 70 (D): HA 4.385 4.385 4.425 -0.040 RESID 70 (D): CA 57.173 57.173 57.595 -0.422 RESID 70 (D): CB 40.188 40.188 40.739 -0.551 RESID 70 (D): H 9.074 9.074 8.564 0.510 RESID 71 (A): N 117.745 117.745 121.294 -3.549 RESID 71 (A): HA 4.172 4.172 4.074 0.098 RESID 71 (A): CA 54.315 54.315 55.119 -0.804 RESID 71 (A): CB 20.502 20.502 18.161 2.341 RESID 71 (A): H 6.888 6.888 8.164 -1.276 RESID 72 (A): N 120.783 120.783 122.231 -1.448 RESID 72 (A): HA 3.746 3.746 3.862 -0.116 RESID 72 (A): CA 55.393 55.393 55.051 0.342 RESID 72 (A): CB 19.084 19.084 18.801 0.283 RESID 72 (A): H 8.860 8.860 7.927 0.933 RESID 73 (F): N 110.353 110.353 116.387 -6.034 RESID 73 (F): HA 4.021 4.021 4.187 -0.166 RESID 73 (F): CA 61.566 61.566 61.842 -0.276 RESID 73 (F): CB 38.327 38.327 38.924 -0.597 RESID 73 (F): H 8.275 8.275 8.556 -0.281 RESID 74 (R): N 116.189 116.189 119.443 -3.254 RESID 74 (R): HA 4.474 4.474 4.170 0.304 RESID 74 (R): CA 56.367 56.367 59.166 -2.799 RESID 74 (R): CB 31.700 31.700 30.556 1.144 RESID 74 (R): H 7.047 7.047 8.312 -1.265 RESID 75 (L): N 119.425 119.425 118.631 0.794 RESID 75 (L): HA 4.279 4.279 4.567 -0.288 RESID 75 (L): CA 55.001 55.001 53.476 1.525 RESID 75 (L): CB 43.145 43.145 40.463 2.682 RESID 75 (L): H 7.033 7.033 8.243 -1.210 RESID 76 (Q): N 121.205 121.205 120.395 0.810 RESID 76 (Q): HA 4.407 4.407 3.832 0.575 RESID 76 (Q): CA 54.459 54.459 59.147 -4.688 RESID 76 (Q): CB 29.620 29.620 28.268 1.352 RESID 76 (Q): H 9.087 9.087 7.776 1.311 RESID 77 (V): N 121.809 121.809 117.214 4.595 RESID 77 (V): HA 4.403 4.403 3.728 0.675 RESID 77 (V): CA 67.583 67.583 64.888 2.695 RESID 77 (V): CB 28.616 28.616 31.326 -2.709 RESID 77 (V): H 8.901 8.901 8.114 0.787 RESID 78 (G): N 117.559 117.559 106.563 10.996 RESID 78 (G): CA 45.133 45.133 44.513 0.620 RESID 78 (G): H 9.049 9.049 8.148 0.901 RESID 79 (E): N 122.304 122.304 121.162 1.142 RESID 79 (E): HA 4.267 4.267 4.239 0.028 RESID 79 (E): CA 56.547 56.547 56.513 0.035 RESID 79 (E): CB 32.290 32.290 30.778 1.512 RESID 79 (E): H 8.093 8.093 8.130 -0.037 RESID 80 (V): N 122.253 122.253 123.209 -0.956 RESID 80 (V): HA 5.046 5.046 3.969 1.077 RESID 80 (V): CA 60.322 60.322 62.499 -2.177 RESID 80 (V): CB 33.557 33.557 32.270 1.287 RESID 80 (V): H 8.133 8.133 8.437 -0.304 RESID 81 (S): N 125.484 125.484 123.274 2.210 RESID 81 (S): HA 4.346 4.346 4.461 -0.115 RESID 81 (S): CA 59.316 59.316 57.842 1.474 RESID 81 (S): CB 65.988 65.988 64.131 1.857 RESID 81 (S): H 9.927 9.927 8.932 0.995 RESID 82 (E): N 116.381 116.381 120.758 -4.377 RESID 82 (E): HA 4.623 4.623 4.449 0.174 RESID 82 (E): CA 55.651 55.651 56.102 -0.451 RESID 82 (E): CB 28.330 28.330 28.781 -0.451 RESID 82 (E): H 7.986 7.986 8.554 -0.568 RESID 83 (P): HA 4.733 4.733 4.483 0.250 RESID 83 (P): CA 63.682 63.682 63.507 0.175 RESID 83 (P): CB 31.442 31.442 31.836 -0.394 RESID 84 (V): N 127.594 127.594 126.711 0.883 RESID 84 (V): HA 4.361 4.361 4.335 0.026 RESID 84 (V): CA 61.251 61.251 60.431 0.820 RESID 84 (V): CB 35.610 35.610 32.794 2.816 RESID 84 (V): H 9.630 9.630 9.333 0.297 RESID 85 (K): N 130.184 130.184 130.568 -0.384 RESID 85 (K): HA 4.280 4.280 4.190 0.090 RESID 85 (K): CA 56.161 56.161 56.405 -0.244 RESID 85 (K): CB 33.684 33.684 33.554 0.130 RESID 85 (K): H 8.827 8.827 8.918 -0.091 RESID 86 (S): N 125.071 125.071 121.396 3.675 RESID 86 (S): HA 4.925 4.925 4.797 0.128 RESID 86 (S): CA 56.939 56.939 56.901 0.037 RESID 86 (S): CB 67.836 67.836 66.442 1.394 RESID 86 (S): H 9.594 9.594 8.479 1.115 RESID 87 (E): N 118.510 118.510 119.306 -0.796 RESID 87 (E): HA 4.120 4.120 4.007 0.113 RESID 87 (E): CA 58.085 58.085 58.395 -0.310 RESID 87 (E): CB 29.380 29.380 29.117 0.263 RESID 87 (E): H 9.615 9.615 8.866 0.749 RESID 88 (F): N 118.385 118.385 118.238 0.147 RESID 88 (F): HA 4.539 4.539 4.338 0.201 RESID 88 (F): CA 58.501 58.501 59.663 -1.162 RESID 88 (F): CB 40.159 40.159 39.672 0.487 RESID 88 (F): H 8.817 8.817 7.971 0.846 RESID 89 (G): N 107.269 107.269 104.064 3.205 RESID 89 (G): CA 45.088 45.088 44.699 0.389 RESID 89 (G): H 7.405 7.405 7.944 -0.539 RESID 90 (Y): N 119.181 119.181 121.130 -1.949 RESID 90 (Y): HA 5.080 5.080 5.587 -0.507 RESID 90 (Y): CA 57.336 57.336 57.339 -0.003 RESID 90 (Y): CB 41.829 41.829 40.354 1.475 RESID 90 (Y): H 9.119 9.119 7.837 1.282 RESID 91 (H): N 120.399 120.399 121.644 -1.245 RESID 91 (H): HA 5.557 5.557 5.786 -0.229 RESID 91 (H): CA 54.446 54.446 53.669 0.777 RESID 91 (H): CB 31.297 31.297 33.556 -2.259 RESID 91 (H): H 9.879 9.879 9.719 0.160 RESID 92 (V): N 122.606 122.606 121.652 0.954 RESID 92 (V): HA 3.987 3.987 4.474 -0.487 RESID 92 (V): CA 63.928 63.928 62.142 1.786 RESID 92 (V): CB 33.222 33.222 32.437 0.785 RESID 92 (V): H 9.102 9.102 9.327 -0.225 RESID 93 (I): N 128.087 128.087 128.610 -0.523 RESID 93 (I): HA 4.779 4.779 5.014 -0.235 RESID 93 (I): CA 60.936 60.936 60.065 0.871 RESID 93 (I): CB 41.772 41.772 39.867 1.905 RESID 93 (I): H 8.623 8.623 9.523 -0.900 RESID 94 (K): N 125.877 125.877 128.472 -2.595 RESID 94 (K): HA 5.311 5.311 4.882 0.429 RESID 94 (K): CA 54.233 54.233 53.667 0.566 RESID 94 (K): CB 36.488 36.488 36.051 0.437 RESID 94 (K): H 8.881 8.881 9.080 -0.199 RESID 95 (R): N 126.274 126.274 124.858 1.416 RESID 95 (R): HA 5.023 5.023 4.273 0.750 RESID 95 (R): CA 56.014 56.014 56.005 0.009 RESID 95 (R): CB 29.757 29.757 30.910 -1.153 RESID 95 (R): H 7.955 7.955 8.180 -0.225 RESID 96 (L): N 129.551 129.551 127.448 2.103 RESID 96 (L): HA 4.587 4.587 4.339 0.248 RESID 96 (L): CA 54.521 54.521 53.995 0.526 RESID 96 (L): CB 44.384 44.384 43.842 0.542 RESID 96 (L): H 9.017 9.017 8.718 0.299 N HA C CA CB H RESID 3 (M): ----- 0.154 ----- -0.598 -0.555 ----- RESID 4 (G): ----- ----- ----- 0.392 ----- ----- RESID 5 (S): ----- -0.151 ----- 0.305 0.028 ----- RESID 7 (A): ----- 0.151 ----- 0.776 2.827 ----- RESID 8 (D): -1.624 0.128 ----- -1.010 0.345 -0.389 RESID 9 (K): -0.921 0.409 ----- 0.107 2.013 0.076 RESID 10 (I): -7.232 0.607 ----- 1.714 4.621 -0.317 RESID 11 (K): -6.211 0.540 ----- -2.391 1.927 -0.546 RESID 12 (C): -5.854 0.347 ----- 0.173 2.049 -1.862 RESID 13 (S): 0.628 -0.193 ----- -1.336 1.007 0.146 RESID 14 (H): -1.746 0.300 ----- 0.330 3.619 0.586 RESID 15 (I): -0.368 -0.682 ----- 2.273 0.405 -0.181 RESID 16 (L): -1.128 0.070 ----- -0.882 1.325 -0.688 RESID 17 (V): -3.178 0.367 ----- -0.691 -0.108 -0.191 RESID 18 (K): -2.290 0.249 ----- 0.300 1.404 0.271 RESID 19 (K): -4.221 0.355 ----- 0.727 1.808 -0.312 RESID 20 (Q): 3.300 0.964 ----- -0.062 -0.516 0.109 RESID 21 (G): ----- ----- ----- 0.079 ----- ----- RESID 22 (E): -2.837 0.095 ----- -1.407 0.340 -1.604 RESID 23 (A): 0.801 -0.197 ----- -0.637 -0.570 -0.510 RESID 24 (L): -0.249 0.181 ----- 0.069 0.435 -0.306 RESID 25 (A): -1.152 0.211 ----- -0.409 -0.360 -1.097 RESID 26 (V): 2.089 -0.339 ----- 1.772 1.346 -0.840 RESID 27 (Q): -2.857 -0.041 ----- 0.816 1.352 -0.299 RESID 28 (E): 0.012 -0.060 ----- 0.680 0.359 -0.486 RESID 29 (R): 0.614 0.062 ----- 0.875 1.245 -0.019 RESID 30 (L): 1.185 -0.072 ----- -0.128 0.572 -0.287 RESID 31 (K): 3.418 -0.030 ----- 1.034 0.885 0.431 RESID 32 (A): 0.238 0.128 ----- -0.066 -0.075 0.200 RESID 33 (G): -0.202 ----- ----- 0.135 ----- -0.018 RESID 34 (E): -0.177 -0.033 ----- 1.343 0.163 0.144 RESID 35 (K): -1.123 -0.073 ----- 0.034 -0.042 0.215 RESID 36 (F): 0.337 -0.549 ----- 0.511 1.283 -0.018 RESID 37 (G): -2.459 ----- ----- 0.422 ----- 0.451 RESID 38 (K): -2.214 0.017 ----- -0.082 0.322 -1.343 RESID 39 (L): 0.362 -0.148 ----- -0.102 1.219 -0.429 RESID 40 (A): -1.420 -0.197 ----- 1.235 -1.253 0.182 RESID 41 (K): 0.339 -0.137 ----- 0.460 -0.036 -0.440 RESID 42 (E): -0.242 -0.105 ----- 0.560 1.157 -0.310 RESID 43 (L): -5.539 0.025 ----- -0.159 1.281 0.131 RESID 44 (S): -5.350 0.315 ----- -2.069 1.749 0.674 RESID 45 (I): 3.231 0.257 ----- 0.996 -0.947 0.803 RESID 46 (D): -2.145 -0.312 ----- -0.142 -0.047 -0.238 RESID 47 (G): 1.536 ----- ----- 0.248 ----- 0.507 RESID 48 (G): -3.232 ----- ----- -0.477 ----- 0.118 RESID 49 (S): -7.679 0.262 ----- -2.108 2.162 -1.402 RESID 50 (A): 5.309 -0.284 ----- 1.929 1.272 0.163 RESID 51 (K): -7.899 0.226 ----- -1.754 -0.441 -0.922 RESID 52 (R): 2.551 0.329 ----- -1.301 -0.416 0.129 RESID 53 (D): 0.631 0.045 ----- 1.259 0.451 -0.263 RESID 54 (G): -0.423 ----- ----- -0.656 ----- -0.845 RESID 55 (S): -5.228 0.109 ----- 1.218 1.982 -0.450 RESID 56 (L): 1.234 0.461 ----- -2.688 1.092 0.662 RESID 57 (G): 2.860 ----- ----- 0.546 ----- 0.228 RESID 58 (Y): -5.705 0.538 ----- -0.301 1.809 -0.038 RESID 59 (F): -1.877 0.021 ----- 0.110 -0.246 1.008 RESID 60 (G): -1.517 ----- ----- -0.190 ----- -0.045 RESID 61 (R): -0.536 -0.283 ----- -0.220 -0.457 0.219 RESID 62 (G): 0.144 ----- ----- 0.347 ----- 0.419 RESID 63 (K): 0.648 0.071 ----- 0.475 1.757 -0.381 RESID 64 (M): 0.137 0.167 ----- -0.605 -1.579 1.391 RESID 65 (V): -5.371 -0.018 ----- 1.292 -0.710 -0.105 RESID 66 (K): -1.743 0.084 ----- 0.395 0.083 -0.103 RESID 67 (P): ----- 0.148 ----- 0.396 -0.025 ----- RESID 68 (F): -5.178 -0.367 ----- -1.107 1.183 -0.659 RESID 69 (E): 0.710 -0.281 ----- 0.944 1.368 -0.191 RESID 70 (D): -3.596 -0.040 ----- -0.422 -0.551 0.510 RESID 71 (A): -3.549 0.098 ----- -0.804 2.341 -1.276 RESID 72 (A): -1.448 -0.116 ----- 0.342 0.283 0.933 RESID 73 (F): -6.034 -0.166 ----- -0.276 -0.597 -0.281 RESID 74 (R): -3.254 0.304 ----- -2.799 1.144 -1.265 RESID 75 (L): 0.794 -0.288 ----- 1.525 2.682 -1.210 RESID 76 (Q): 0.810 0.575 ----- -4.688 1.352 1.311 RESID 77 (V): 4.595 0.675 ----- 2.695 -2.709 0.787 RESID 78 (G): 10.996 ----- ----- 0.620 ----- 0.901 RESID 79 (E): 1.142 0.028 ----- 0.035 1.512 -0.037 RESID 80 (V): -0.956 1.077 ----- -2.177 1.287 -0.304 RESID 81 (S): 2.210 -0.115 ----- 1.474 1.857 0.995 RESID 82 (E): -4.377 0.174 ----- -0.451 -0.451 -0.568 RESID 83 (P): ----- 0.250 ----- 0.175 -0.394 ----- RESID 84 (V): 0.883 0.026 ----- 0.820 2.816 0.297 RESID 85 (K): -0.384 0.090 ----- -0.244 0.130 -0.091 RESID 86 (S): 3.675 0.128 ----- 0.037 1.394 1.115 RESID 87 (E): -0.796 0.113 ----- -0.310 0.263 0.749 RESID 88 (F): 0.147 0.201 ----- -1.162 0.487 0.846 RESID 89 (G): 3.205 ----- ----- 0.389 ----- -0.539 RESID 90 (Y): -1.949 -0.507 ----- -0.003 1.475 1.282 RESID 91 (H): -1.245 -0.229 ----- 0.777 -2.259 0.160 RESID 92 (V): 0.954 -0.487 ----- 1.786 0.785 -0.225 RESID 93 (I): -0.523 -0.235 ----- 0.871 1.905 -0.900 RESID 94 (K): -2.595 0.429 ----- 0.566 0.437 -0.199 RESID 95 (R): 1.416 0.750 ----- 0.009 -1.153 -0.225 RESID 96 (L): 2.103 0.248 ----- 0.526 0.542 0.299 DATA CS_STAT_INFO N RMS: 3.229 ppm Count: 86 Average Difference: 0.867 +/- 3.129 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 106 Average Difference: -0.122 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.146 ppm Count: 94 Average Difference: -0.040 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 1.407 ppm Count: 82 Average Difference: -0.689 +/- 1.234 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 86 Average Difference: 0.068 +/- 0.672 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.470 4.470 4.455 0.015 RESID 2 (P): CA 63.246 63.246 62.552 0.694 RESID 2 (P): CB 32.388 32.388 32.410 -0.022 RESID 3 (M): HA 4.476 4.476 4.253 0.223 RESID 3 (M): CA 56.002 56.002 57.441 -1.439 RESID 3 (M): CB 32.025 32.025 32.477 -0.452 RESID 4 (G): CA 45.433 45.433 44.847 0.586 RESID 5 (S): HA 4.427 4.427 4.472 -0.045 RESID 5 (S): CA 58.631 58.631 59.001 -0.370 RESID 5 (S): CB 64.117 64.117 62.915 1.202 RESID 7 (A): HA 4.425 4.425 4.566 -0.141 RESID 7 (A): CA 52.645 52.645 51.830 0.816 RESID 7 (A): CB 19.616 19.616 18.617 0.999 RESID 8 (D): N 119.103 119.103 117.445 1.658 RESID 8 (D): HA 4.621 4.621 4.464 0.157 RESID 8 (D): CA 55.170 55.170 55.729 -0.559 RESID 8 (D): CB 41.375 41.375 40.283 1.092 RESID 8 (D): H 8.353 8.353 8.480 -0.127 RESID 9 (K): N 117.781 117.781 118.814 -1.033 RESID 9 (K): HA 4.966 4.966 4.594 0.372 RESID 9 (K): CA 55.367 55.367 55.705 -0.337 RESID 9 (K): CB 36.080 36.080 34.246 1.834 RESID 9 (K): H 7.858 7.858 7.398 0.460 RESID 10 (I): N 114.675 114.675 121.059 -6.384 RESID 10 (I): HA 4.514 4.514 4.021 0.493 RESID 10 (I): CA 59.560 59.560 59.886 -0.326 RESID 10 (I): CB 42.395 42.395 38.583 3.812 RESID 10 (I): H 8.254 8.254 8.352 -0.098 RESID 11 (K): N 121.626 121.626 128.101 -6.475 RESID 11 (K): HA 4.791 4.791 4.646 0.145 RESID 11 (K): CA 53.911 53.911 56.027 -2.116 RESID 11 (K): CB 33.603 33.603 31.926 1.677 RESID 11 (K): H 7.974 7.974 8.683 -0.709 RESID 12 (C): N 118.054 118.054 123.251 -5.197 RESID 12 (C): HA 5.638 5.638 5.152 0.486 RESID 12 (C): CA 56.658 56.658 56.111 0.547 RESID 12 (C): CB 33.625 33.625 30.927 2.698 RESID 12 (C): H 7.256 7.256 9.277 -2.021 RESID 13 (S): N 117.042 117.042 115.728 1.314 RESID 13 (S): HA 5.625 5.625 5.838 -0.213 RESID 13 (S): CA 56.017 56.017 57.251 -1.234 RESID 13 (S): CB 66.920 66.920 65.861 1.059 RESID 13 (S): H 9.186 9.186 9.043 0.143 RESID 14 (H): N 119.162 119.162 119.907 -0.745 RESID 14 (H): HA 6.410 6.410 6.207 0.203 RESID 14 (H): CA 54.594 54.594 54.228 0.366 RESID 14 (H): CB 37.623 37.623 34.107 3.516 RESID 14 (H): H 9.902 9.902 9.326 0.576 RESID 15 (I): N 121.809 121.809 121.649 0.160 RESID 15 (I): HA 3.437 3.437 4.086 -0.649 RESID 15 (I): CA 61.876 61.876 60.018 1.858 RESID 15 (I): CB 41.793 41.793 41.215 0.577 RESID 15 (I): H 8.913 8.913 9.149 -0.236 RESID 16 (L): N 129.008 129.008 130.168 -1.160 RESID 16 (L): HA 5.018 5.018 5.080 -0.062 RESID 16 (L): CA 52.663 52.663 53.409 -0.746 RESID 16 (L): CB 45.016 45.016 43.417 1.599 RESID 16 (L): H 7.632 7.632 8.323 -0.691 RESID 17 (V): N 117.991 117.991 119.780 -1.789 RESID 17 (V): HA 4.959 4.959 4.713 0.246 RESID 17 (V): CA 58.841 58.841 59.279 -0.438 RESID 17 (V): CB 34.789 34.789 35.419 -0.630 RESID 17 (V): H 9.025 9.025 9.269 -0.244 RESID 18 (K): N 119.296 119.296 120.804 -1.508 RESID 18 (K): HA 4.401 4.401 4.200 0.201 RESID 18 (K): CA 59.373 59.373 59.193 0.180 RESID 18 (K): CB 34.310 34.310 32.957 1.353 RESID 18 (K): H 8.781 8.781 8.462 0.319 RESID 19 (K): N 114.107 114.107 118.297 -4.190 RESID 19 (K): HA 4.835 4.835 4.547 0.288 RESID 19 (K): CA 54.725 54.725 54.629 0.096 RESID 19 (K): CB 35.804 35.804 34.605 1.199 RESID 19 (K): H 8.023 8.023 7.713 0.310 RESID 20 (Q): N 125.662 125.662 122.135 3.527 RESID 20 (Q): HA 4.854 4.854 3.599 1.255 RESID 20 (Q): CA 59.435 59.435 59.485 -0.050 RESID 20 (Q): CB 27.969 27.969 28.129 -0.160 RESID 20 (Q): H 8.795 8.795 8.701 0.094 RESID 21 (G): CA 46.997 46.997 47.036 -0.039 RESID 22 (E): N 119.712 119.712 122.596 -2.884 RESID 22 (E): HA 4.115 4.115 3.970 0.145 RESID 22 (E): CA 58.122 58.122 59.236 -1.114 RESID 22 (E): CB 29.716 29.716 29.329 0.387 RESID 22 (E): H 6.765 6.765 7.383 -0.618 RESID 23 (A): N 124.106 124.106 122.945 1.161 RESID 23 (A): HA 3.768 3.768 3.965 -0.197 RESID 23 (A): CA 54.905 54.905 55.401 -0.496 RESID 23 (A): CB 17.803 17.803 18.538 -0.735 RESID 23 (A): H 7.461 7.461 8.136 -0.675 RESID 24 (L): N 118.772 118.772 119.096 -0.324 RESID 24 (L): HA 4.179 4.179 3.884 0.295 RESID 24 (L): CA 57.837 57.837 57.913 -0.076 RESID 24 (L): CB 41.204 41.204 41.531 -0.327 RESID 24 (L): H 7.989 7.989 8.615 -0.626 RESID 25 (A): N 121.590 121.590 122.408 -0.818 RESID 25 (A): HA 4.196 4.196 3.976 0.220 RESID 25 (A): CA 55.196 55.196 55.522 -0.326 RESID 25 (A): CB 17.897 17.897 18.143 -0.246 RESID 25 (A): H 7.472 7.472 8.571 -1.099 RESID 26 (V): N 118.603 118.603 116.903 1.700 RESID 26 (V): HA 3.270 3.270 3.647 -0.377 RESID 26 (V): CA 67.307 67.307 65.506 1.801 RESID 26 (V): CB 31.412 31.412 30.110 1.302 RESID 26 (V): H 7.633 7.633 8.061 -0.428 RESID 27 (Q): N 117.799 117.799 120.516 -2.717 RESID 27 (Q): HA 3.956 3.956 3.999 -0.043 RESID 27 (Q): CA 60.299 60.299 59.698 0.601 RESID 27 (Q): CB 29.820 29.820 28.555 1.265 RESID 27 (Q): H 8.000 8.000 8.565 -0.565 RESID 28 (E): N 118.775 118.775 119.591 -0.816 RESID 28 (E): HA 4.017 4.017 4.124 -0.107 RESID 28 (E): CA 59.575 59.575 58.880 0.695 RESID 28 (E): CB 29.610 29.610 29.195 0.415 RESID 28 (E): H 8.107 8.107 8.687 -0.580 RESID 29 (R): N 121.360 121.360 121.035 0.325 RESID 29 (R): HA 4.126 4.126 4.083 0.043 RESID 29 (R): CA 60.074 60.074 59.145 0.929 RESID 29 (R): CB 31.381 31.381 30.005 1.376 RESID 29 (R): H 8.084 8.084 7.899 0.185 RESID 30 (L): N 120.289 120.289 119.360 0.929 RESID 30 (L): HA 4.335 4.335 4.210 0.125 RESID 30 (L): CA 57.672 57.672 57.929 -0.257 RESID 30 (L): CB 41.740 41.740 41.068 0.672 RESID 30 (L): H 8.379 8.379 8.631 -0.252 RESID 31 (K): N 122.554 122.554 118.793 3.761 RESID 31 (K): HA 4.053 4.053 4.048 0.005 RESID 31 (K): CA 59.429 59.429 58.451 0.978 RESID 31 (K): CB 32.319 32.319 31.228 1.091 RESID 31 (K): H 8.280 8.280 7.583 0.697 RESID 32 (A): N 119.271 119.271 119.869 -0.598 RESID 32 (A): HA 4.378 4.378 4.272 0.106 RESID 32 (A): CA 52.576 52.576 52.342 0.234 RESID 32 (A): CB 18.821 18.821 18.807 0.014 RESID 32 (A): H 7.557 7.557 7.586 -0.029 RESID 33 (G): N 105.104 105.104 105.864 -0.760 RESID 33 (G): CA 44.745 44.745 44.653 0.092 RESID 33 (G): H 7.758 7.758 7.970 -0.212 RESID 34 (E): N 121.024 121.024 120.745 0.279 RESID 34 (E): HA 4.279 4.279 4.236 0.043 RESID 34 (E): CA 58.172 58.172 56.819 1.353 RESID 34 (E): CB 30.736 30.736 30.546 0.190 RESID 34 (E): H 7.871 7.871 7.661 0.210 RESID 35 (K): N 121.214 121.214 122.700 -1.486 RESID 35 (K): HA 4.265 4.265 4.243 0.022 RESID 35 (K): CA 56.317 56.317 56.825 -0.508 RESID 35 (K): CB 33.062 33.062 32.939 0.123 RESID 35 (K): H 8.776 8.776 8.507 0.269 RESID 36 (F): N 125.726 125.726 126.456 -0.730 RESID 36 (F): HA 3.643 3.643 4.216 -0.573 RESID 36 (F): CA 62.830 62.830 62.446 0.384 RESID 36 (F): CB 40.295 40.295 39.382 0.913 RESID 36 (F): H 8.972 8.972 9.033 -0.061 RESID 37 (G): N 103.959 103.959 106.626 -2.667 RESID 37 (G): CA 47.345 47.345 47.238 0.107 RESID 37 (G): H 9.123 9.123 8.970 0.154 RESID 38 (K): N 120.432 120.432 121.402 -0.970 RESID 38 (K): HA 4.058 4.058 4.018 0.040 RESID 38 (K): CA 59.029 59.029 58.939 0.090 RESID 38 (K): CB 32.655 32.655 32.186 0.469 RESID 38 (K): H 6.683 6.683 7.650 -0.967 RESID 39 (L): N 119.598 119.598 119.342 0.256 RESID 39 (L): HA 3.907 3.907 3.945 -0.038 RESID 39 (L): CA 57.614 57.614 57.410 0.204 RESID 39 (L): CB 41.744 41.744 40.328 1.416 RESID 39 (L): H 7.754 7.754 8.001 -0.247 RESID 40 (A): N 121.385 121.385 122.913 -1.528 RESID 40 (A): HA 3.772 3.772 3.973 -0.201 RESID 40 (A): CA 55.875 55.875 54.871 1.004 RESID 40 (A): CB 17.185 17.185 18.442 -1.257 RESID 40 (A): H 8.437 8.437 8.368 0.069 RESID 41 (K): N 116.991 116.991 118.844 -1.853 RESID 41 (K): HA 3.922 3.922 3.998 -0.076 RESID 41 (K): CA 59.759 59.759 59.094 0.665 RESID 41 (K): CB 32.611 32.611 32.451 0.160 RESID 41 (K): H 7.681 7.681 8.417 -0.736 RESID 42 (E): N 117.121 117.121 118.212 -1.091 RESID 42 (E): HA 4.028 4.028 4.132 -0.104 RESID 42 (E): CA 59.060 59.060 59.066 -0.006 RESID 42 (E): CB 31.495 31.495 30.169 1.327 RESID 42 (E): H 7.796 7.796 8.102 -0.306 RESID 43 (L): N 112.754 112.754 113.019 -0.265 RESID 43 (L): HA 4.539 4.539 4.708 -0.169 RESID 43 (L): CA 55.177 55.177 54.711 0.466 RESID 43 (L): CB 45.062 45.062 42.404 2.658 RESID 43 (L): H 8.305 8.305 7.826 0.479 RESID 44 (S): N 110.514 110.514 117.083 -6.569 RESID 44 (S): HA 4.707 4.707 4.513 0.194 RESID 44 (S): CA 57.490 57.490 59.789 -2.299 RESID 44 (S): CB 65.461 65.461 63.691 1.770 RESID 44 (S): H 8.255 8.255 7.487 0.768 RESID 45 (I): N 120.438 120.438 116.613 3.825 RESID 45 (I): HA 4.419 4.419 4.241 0.178 RESID 45 (I): CA 61.859 61.859 60.955 0.904 RESID 45 (I): CB 37.129 37.129 38.289 -1.160 RESID 45 (I): H 9.238 9.238 8.788 0.450 RESID 46 (D): N 120.068 120.068 122.205 -2.137 RESID 46 (D): HA 4.378 4.378 4.655 -0.277 RESID 46 (D): CA 52.752 52.752 52.816 -0.064 RESID 46 (D): CB 40.416 40.416 41.110 -0.694 RESID 46 (D): H 7.488 7.488 7.515 -0.027 RESID 47 (G): N 114.910 114.910 113.933 0.977 RESID 47 (G): CA 47.318 47.318 47.030 0.288 RESID 47 (G): H 8.562 8.562 8.231 0.331 RESID 48 (G): N 106.725 106.725 109.463 -2.738 RESID 48 (G): CA 46.626 46.626 47.053 -0.427 RESID 48 (G): H 8.328 8.328 8.131 0.197 RESID 49 (S): N 110.646 110.646 118.578 -7.932 RESID 49 (S): HA 4.560 4.560 4.195 0.365 RESID 49 (S): CA 59.559 59.559 62.075 -2.516 RESID 49 (S): CB 65.469 65.469 63.027 2.442 RESID 49 (S): H 7.255 7.255 8.214 -0.959 RESID 50 (A): N 130.821 130.821 125.398 5.423 RESID 50 (A): HA 3.826 3.826 4.081 -0.255 RESID 50 (A): CA 56.870 56.870 55.162 1.708 RESID 50 (A): CB 19.385 19.385 18.102 1.283 RESID 50 (A): H 8.571 8.571 8.142 0.429 RESID 51 (K): N 110.700 110.700 118.611 -7.911 RESID 51 (K): HA 4.237 4.237 4.067 0.170 RESID 51 (K): CA 57.587 57.587 58.954 -1.367 RESID 51 (K): CB 32.118 32.118 32.403 -0.285 RESID 51 (K): H 7.761 7.761 8.376 -0.615 RESID 52 (R): N 120.280 120.280 118.102 2.178 RESID 52 (R): HA 4.787 4.787 4.434 0.353 RESID 52 (R): CA 54.202 54.202 55.587 -1.385 RESID 52 (R): CB 29.504 29.504 30.262 -0.757 RESID 52 (R): H 7.650 7.650 8.121 -0.471 RESID 53 (D): N 117.809 117.809 118.655 -0.846 RESID 53 (D): HA 4.401 4.401 4.450 -0.049 RESID 53 (D): CA 56.347 56.347 55.725 0.622 RESID 53 (D): CB 38.622 38.622 39.550 -0.928 RESID 53 (D): H 8.157 8.157 7.863 0.294 RESID 54 (G): N 104.041 104.041 103.865 0.176 RESID 54 (G): CA 45.628 45.628 46.090 -0.462 RESID 54 (G): H 8.279 8.279 8.984 -0.705 RESID 55 (S): N 113.436 113.436 118.275 -4.839 RESID 55 (S): HA 4.578 4.578 4.262 0.316 RESID 55 (S): CA 59.851 59.851 58.657 1.194 RESID 55 (S): CB 64.102 64.102 62.013 2.090 RESID 55 (S): H 7.524 7.524 8.353 -0.829 RESID 56 (L): N 126.328 126.328 124.216 2.112 RESID 56 (L): HA 4.491 4.491 3.898 0.593 RESID 56 (L): CA 54.138 54.138 56.910 -2.772 RESID 56 (L): CB 43.260 43.260 41.953 1.307 RESID 56 (L): H 8.818 8.818 8.337 0.481 RESID 57 (G): N 107.077 107.077 103.867 3.210 RESID 57 (G): CA 45.195 45.195 44.503 0.692 RESID 57 (G): H 8.072 8.072 7.998 0.073 RESID 58 (Y): N 115.734 115.734 119.767 -4.033 RESID 58 (Y): HA 5.191 5.191 4.819 0.372 RESID 58 (Y): CA 57.850 57.850 56.117 1.733 RESID 58 (Y): CB 40.674 40.674 38.142 2.533 RESID 58 (Y): H 8.348 8.348 6.868 1.480 RESID 59 (F): N 118.174 118.174 119.706 -1.532 RESID 59 (F): HA 5.037 5.037 4.938 0.099 RESID 59 (F): CA 56.315 56.315 56.334 -0.019 RESID 59 (F): CB 41.590 41.590 41.669 -0.079 RESID 59 (F): H 9.136 9.136 8.069 1.067 RESID 60 (G): N 106.839 106.839 108.211 -1.372 RESID 60 (G): CA 43.161 43.161 43.375 -0.214 RESID 60 (G): H 8.594 8.594 8.658 -0.064 RESID 61 (R): N 119.161 119.161 119.492 -0.331 RESID 61 (R): HA 4.003 4.003 4.273 -0.270 RESID 61 (R): CA 57.419 57.419 57.228 0.191 RESID 61 (R): CB 30.298 30.298 30.780 -0.482 RESID 61 (R): H 8.833 8.833 8.699 0.134 RESID 62 (G): N 112.714 112.714 112.024 0.690 RESID 62 (G): CA 45.501 45.501 45.337 0.164 RESID 62 (G): H 10.418 10.418 10.065 0.353 RESID 63 (K): N 120.687 120.687 120.362 0.325 RESID 63 (K): HA 4.386 4.386 4.100 0.286 RESID 63 (K): CA 57.120 57.120 57.882 -0.762 RESID 63 (K): CB 34.862 34.862 32.739 2.123 RESID 63 (K): H 7.706 7.706 7.841 -0.135 RESID 64 (M): N 117.704 117.704 116.533 1.171 RESID 64 (M): HA 4.608 4.608 4.221 0.387 RESID 64 (M): CA 51.959 51.959 52.379 -0.420 RESID 64 (M): CB 33.012 33.012 33.357 -0.345 RESID 64 (M): H 9.046 9.046 7.687 1.359 RESID 65 (V): N 113.540 113.540 119.077 -5.537 RESID 65 (V): HA 4.213 4.213 3.964 0.249 RESID 65 (V): CA 62.340 62.340 62.121 0.219 RESID 65 (V): CB 32.801 32.801 32.470 0.331 RESID 65 (V): H 8.043 8.043 8.112 -0.069 RESID 66 (K): N 124.592 124.592 126.123 -1.531 RESID 66 (K): HA 4.203 4.203 4.318 -0.115 RESID 66 (K): CA 61.422 61.422 61.344 0.078 RESID 66 (K): CB 30.433 30.433 29.834 0.600 RESID 66 (K): H 8.877 8.877 8.920 -0.043 RESID 67 (P): HA 4.451 4.451 4.313 0.138 RESID 67 (P): CA 66.049 66.049 65.648 0.401 RESID 67 (P): CB 31.251 31.251 31.329 -0.078 RESID 68 (F): N 115.149 115.149 120.279 -5.130 RESID 68 (F): HA 3.687 3.687 4.035 -0.348 RESID 68 (F): CA 60.756 60.756 61.885 -1.129 RESID 68 (F): CB 40.182 40.182 38.990 1.192 RESID 68 (F): H 6.997 6.997 8.127 -1.130 RESID 69 (E): N 119.933 119.933 119.309 0.624 RESID 69 (E): HA 3.996 3.996 4.034 -0.038 RESID 69 (E): CA 60.964 60.964 60.054 0.910 RESID 69 (E): CB 30.925 30.925 29.587 1.338 RESID 69 (E): H 8.562 8.562 8.410 0.152 RESID 70 (D): N 116.956 116.956 120.250 -3.294 RESID 70 (D): HA 4.385 4.385 4.501 -0.116 RESID 70 (D): CA 57.173 57.173 57.596 -0.423 RESID 70 (D): CB 40.188 40.188 40.763 -0.575 RESID 70 (D): H 9.074 9.074 8.623 0.451 RESID 71 (A): N 117.745 117.745 121.695 -3.950 RESID 71 (A): HA 4.172 4.172 3.934 0.238 RESID 71 (A): CA 54.315 54.315 55.224 -0.909 RESID 71 (A): CB 20.502 20.502 18.447 2.055 RESID 71 (A): H 6.888 6.888 8.012 -1.124 RESID 72 (A): N 120.783 120.783 121.935 -1.152 RESID 72 (A): HA 3.746 3.746 3.802 -0.056 RESID 72 (A): CA 55.393 55.393 54.855 0.538 RESID 72 (A): CB 19.084 19.084 18.584 0.500 RESID 72 (A): H 8.860 8.860 7.949 0.911 RESID 73 (F): N 110.353 110.353 116.181 -5.828 RESID 73 (F): HA 4.021 4.021 4.130 -0.109 RESID 73 (F): CA 61.566 61.566 61.971 -0.405 RESID 73 (F): CB 38.327 38.327 38.717 -0.390 RESID 73 (F): H 8.275 8.275 8.329 -0.054 RESID 74 (R): N 116.189 116.189 118.866 -2.677 RESID 74 (R): HA 4.474 4.474 4.096 0.378 RESID 74 (R): CA 56.367 56.367 59.286 -2.919 RESID 74 (R): CB 31.700 31.700 30.620 1.080 RESID 74 (R): H 7.047 7.047 8.235 -1.188 RESID 75 (L): N 119.425 119.425 118.542 0.883 RESID 75 (L): HA 4.279 4.279 4.558 -0.279 RESID 75 (L): CA 55.001 55.001 53.584 1.417 RESID 75 (L): CB 43.145 43.145 40.468 2.677 RESID 75 (L): H 7.033 7.033 8.052 -1.019 RESID 76 (Q): N 121.205 121.205 120.595 0.610 RESID 76 (Q): HA 4.407 4.407 3.918 0.489 RESID 76 (Q): CA 54.459 54.459 59.114 -4.655 RESID 76 (Q): CB 29.620 29.620 28.301 1.319 RESID 76 (Q): H 9.087 9.087 7.765 1.322 RESID 77 (V): N 121.809 121.809 117.823 3.986 RESID 77 (V): HA 4.403 4.403 3.716 0.687 RESID 77 (V): CA 67.583 67.583 65.177 2.406 RESID 77 (V): CB 28.616 28.616 31.692 -3.076 RESID 77 (V): H 8.901 8.901 8.011 0.890 RESID 78 (G): N 117.559 117.559 106.037 11.522 RESID 78 (G): CA 45.133 45.133 44.767 0.366 RESID 78 (G): H 9.049 9.049 8.356 0.693 RESID 79 (E): N 122.304 122.304 120.853 1.451 RESID 79 (E): HA 4.267 4.267 4.339 -0.072 RESID 79 (E): CA 56.547 56.547 56.500 0.047 RESID 79 (E): CB 32.290 32.290 30.630 1.660 RESID 79 (E): H 8.093 8.093 7.530 0.563 RESID 80 (V): N 122.253 122.253 120.758 1.495 RESID 80 (V): HA 5.046 5.046 4.376 0.670 RESID 80 (V): CA 60.322 60.322 61.538 -1.216 RESID 80 (V): CB 33.557 33.557 31.405 2.151 RESID 80 (V): H 8.133 8.133 8.412 -0.279 RESID 81 (S): N 125.484 125.484 123.509 1.975 RESID 81 (S): HA 4.346 4.346 4.469 -0.123 RESID 81 (S): CA 59.316 59.316 57.748 1.568 RESID 81 (S): CB 65.988 65.988 63.944 2.044 RESID 81 (S): H 9.927 9.927 8.972 0.955 RESID 82 (E): N 116.381 116.381 120.788 -4.407 RESID 82 (E): HA 4.623 4.623 4.453 0.170 RESID 82 (E): CA 55.651 55.651 55.231 0.420 RESID 82 (E): CB 28.330 28.330 28.909 -0.579 RESID 82 (E): H 7.986 7.986 8.536 -0.550 RESID 83 (P): HA 4.733 4.733 4.520 0.213 RESID 83 (P): CA 63.682 63.682 63.569 0.113 RESID 83 (P): CB 31.442 31.442 31.936 -0.494 RESID 84 (V): N 127.594 127.594 126.316 1.278 RESID 84 (V): HA 4.361 4.361 4.360 0.001 RESID 84 (V): CA 61.251 61.251 60.618 0.633 RESID 84 (V): CB 35.610 35.610 34.803 0.807 RESID 84 (V): H 9.630 9.630 9.179 0.451 RESID 85 (K): N 130.184 130.184 129.831 0.353 RESID 85 (K): HA 4.280 4.280 4.390 -0.110 RESID 85 (K): CA 56.161 56.161 55.413 0.748 RESID 85 (K): CB 33.684 33.684 33.204 0.480 RESID 85 (K): H 8.827 8.827 8.799 0.028 RESID 86 (S): N 125.071 125.071 122.069 3.002 RESID 86 (S): HA 4.925 4.925 4.948 -0.023 RESID 86 (S): CA 56.939 56.939 56.604 0.335 RESID 86 (S): CB 67.836 67.836 66.848 0.988 RESID 86 (S): H 9.594 9.594 8.837 0.757 RESID 87 (E): N 118.510 118.510 119.524 -1.014 RESID 87 (E): HA 4.120 4.120 4.016 0.104 RESID 87 (E): CA 58.085 58.085 58.365 -0.280 RESID 87 (E): CB 29.380 29.380 29.183 0.197 RESID 87 (E): H 9.615 9.615 9.006 0.609 RESID 88 (F): N 118.385 118.385 119.681 -1.296 RESID 88 (F): HA 4.539 4.539 4.250 0.289 RESID 88 (F): CA 58.501 58.501 59.965 -1.464 RESID 88 (F): CB 40.159 40.159 39.865 0.294 RESID 88 (F): H 8.817 8.817 7.788 1.029 RESID 89 (G): N 107.269 107.269 103.565 3.704 RESID 89 (G): CA 45.088 45.088 44.948 0.140 RESID 89 (G): H 7.405 7.405 7.814 -0.409 RESID 90 (Y): N 119.181 119.181 121.495 -2.314 RESID 90 (Y): HA 5.080 5.080 5.759 -0.679 RESID 90 (Y): CA 57.336 57.336 57.104 0.232 RESID 90 (Y): CB 41.829 41.829 40.910 0.919 RESID 90 (Y): H 9.119 9.119 8.345 0.774 RESID 91 (H): N 120.399 120.399 121.951 -1.552 RESID 91 (H): HA 5.557 5.557 5.730 -0.173 RESID 91 (H): CA 54.446 54.446 54.164 0.281 RESID 91 (H): CB 31.297 31.297 33.360 -2.063 RESID 91 (H): H 9.879 9.879 9.729 0.150 RESID 92 (V): N 122.606 122.606 122.628 -0.022 RESID 92 (V): HA 3.987 3.987 4.362 -0.375 RESID 92 (V): CA 63.928 63.928 61.971 1.957 RESID 92 (V): CB 33.222 33.222 33.748 -0.526 RESID 92 (V): H 9.102 9.102 9.180 -0.078 RESID 93 (I): N 128.087 128.087 127.680 0.407 RESID 93 (I): HA 4.779 4.779 5.180 -0.401 RESID 93 (I): CA 60.936 60.936 59.811 1.125 RESID 93 (I): CB 41.772 41.772 40.549 1.223 RESID 93 (I): H 8.623 8.623 9.561 -0.938 RESID 94 (K): N 125.877 125.877 127.713 -1.836 RESID 94 (K): HA 5.311 5.311 5.125 0.186 RESID 94 (K): CA 54.233 54.233 53.451 0.782 RESID 94 (K): CB 36.488 36.488 36.624 -0.137 RESID 94 (K): H 8.881 8.881 9.031 -0.150 RESID 95 (R): N 126.274 126.274 124.015 2.259 RESID 95 (R): HA 5.023 5.023 4.150 0.873 RESID 95 (R): CA 56.014 56.014 56.615 -0.601 RESID 95 (R): CB 29.757 29.757 31.223 -1.466 RESID 95 (R): H 7.955 7.955 8.279 -0.324 RESID 96 (L): N 129.551 129.551 125.014 4.537 RESID 96 (L): HA 4.587 4.587 4.600 -0.013 RESID 96 (L): CA 54.521 54.521 53.267 1.254 RESID 96 (L): CB 44.384 44.384 45.163 -0.779 RESID 96 (L): H 9.017 9.017 8.962 0.055 N HA C CA CB H RESID 3 (M): ----- 0.223 ----- -1.439 -0.452 ----- RESID 4 (G): ----- ----- ----- 0.586 ----- ----- RESID 5 (S): ----- -0.045 ----- -0.370 1.202 ----- RESID 7 (A): ----- -0.141 ----- 0.816 0.999 ----- RESID 8 (D): 1.658 0.157 ----- -0.559 1.092 -0.127 RESID 9 (K): -1.033 0.372 ----- -0.337 1.834 0.460 RESID 10 (I): -6.384 0.493 ----- -0.326 3.812 -0.098 RESID 11 (K): -6.475 0.145 ----- -2.116 1.677 -0.709 RESID 12 (C): -5.197 0.486 ----- 0.547 2.698 -2.021 RESID 13 (S): 1.314 -0.213 ----- -1.234 1.059 0.143 RESID 14 (H): -0.745 0.203 ----- 0.366 3.516 0.576 RESID 15 (I): 0.160 -0.649 ----- 1.858 0.577 -0.236 RESID 16 (L): -1.160 -0.062 ----- -0.746 1.599 -0.691 RESID 17 (V): -1.789 0.246 ----- -0.438 -0.630 -0.244 RESID 18 (K): -1.508 0.201 ----- 0.180 1.353 0.319 RESID 19 (K): -4.190 0.288 ----- 0.096 1.199 0.310 RESID 20 (Q): 3.527 1.255 ----- -0.050 -0.160 0.094 RESID 21 (G): ----- ----- ----- -0.039 ----- ----- RESID 22 (E): -2.884 0.145 ----- -1.114 0.387 -0.618 RESID 23 (A): 1.161 -0.197 ----- -0.496 -0.735 -0.675 RESID 24 (L): -0.324 0.295 ----- -0.076 -0.327 -0.626 RESID 25 (A): -0.818 0.220 ----- -0.326 -0.246 -1.099 RESID 26 (V): 1.700 -0.377 ----- 1.801 1.302 -0.428 RESID 27 (Q): -2.717 -0.043 ----- 0.601 1.265 -0.565 RESID 28 (E): -0.816 -0.107 ----- 0.695 0.415 -0.580 RESID 29 (R): 0.325 0.043 ----- 0.929 1.376 0.185 RESID 30 (L): 0.929 0.125 ----- -0.257 0.672 -0.252 RESID 31 (K): 3.761 0.005 ----- 0.978 1.091 0.697 RESID 32 (A): -0.598 0.106 ----- 0.234 0.014 -0.029 RESID 33 (G): -0.760 ----- ----- 0.092 ----- -0.212 RESID 34 (E): 0.279 0.043 ----- 1.353 0.190 0.210 RESID 35 (K): -1.486 0.022 ----- -0.508 0.123 0.269 RESID 36 (F): -0.730 -0.573 ----- 0.384 0.913 -0.061 RESID 37 (G): -2.667 ----- ----- 0.107 ----- 0.154 RESID 38 (K): -0.970 0.040 ----- 0.090 0.469 -0.967 RESID 39 (L): 0.256 -0.038 ----- 0.204 1.416 -0.247 RESID 40 (A): -1.528 -0.201 ----- 1.004 -1.257 0.069 RESID 41 (K): -1.853 -0.076 ----- 0.665 0.160 -0.736 RESID 42 (E): -1.091 -0.104 ----- -0.006 1.327 -0.306 RESID 43 (L): -0.265 -0.169 ----- 0.466 2.658 0.479 RESID 44 (S): -6.569 0.194 ----- -2.299 1.770 0.768 RESID 45 (I): 3.825 0.178 ----- 0.904 -1.160 0.450 RESID 46 (D): -2.137 -0.277 ----- -0.064 -0.694 -0.027 RESID 47 (G): 0.977 ----- ----- 0.288 ----- 0.331 RESID 48 (G): -2.738 ----- ----- -0.427 ----- 0.197 RESID 49 (S): -7.932 0.365 ----- -2.516 2.442 -0.959 RESID 50 (A): 5.423 -0.255 ----- 1.708 1.283 0.429 RESID 51 (K): -7.911 0.170 ----- -1.367 -0.285 -0.615 RESID 52 (R): 2.178 0.353 ----- -1.385 -0.757 -0.471 RESID 53 (D): -0.846 -0.049 ----- 0.622 -0.928 0.294 RESID 54 (G): 0.176 ----- ----- -0.462 ----- -0.705 RESID 55 (S): -4.839 0.316 ----- 1.194 2.090 -0.829 RESID 56 (L): 2.112 0.593 ----- -2.772 1.307 0.481 RESID 57 (G): 3.210 ----- ----- 0.692 ----- 0.073 RESID 58 (Y): -4.033 0.372 ----- 1.733 2.533 1.480 RESID 59 (F): -1.532 0.099 ----- -0.019 -0.079 1.067 RESID 60 (G): -1.372 ----- ----- -0.214 ----- -0.064 RESID 61 (R): -0.331 -0.270 ----- 0.191 -0.482 0.134 RESID 62 (G): 0.690 ----- ----- 0.164 ----- 0.353 RESID 63 (K): 0.325 0.286 ----- -0.762 2.123 -0.135 RESID 64 (M): 1.171 0.387 ----- -0.420 -0.345 1.359 RESID 65 (V): -5.537 0.249 ----- 0.219 0.331 -0.069 RESID 66 (K): -1.531 -0.115 ----- 0.078 0.600 -0.043 RESID 67 (P): ----- 0.138 ----- 0.401 -0.078 ----- RESID 68 (F): -5.130 -0.348 ----- -1.129 1.192 -1.130 RESID 69 (E): 0.624 -0.038 ----- 0.910 1.338 0.152 RESID 70 (D): -3.294 -0.116 ----- -0.423 -0.575 0.451 RESID 71 (A): -3.950 0.238 ----- -0.909 2.055 -1.124 RESID 72 (A): -1.152 -0.056 ----- 0.538 0.500 0.911 RESID 73 (F): -5.828 -0.109 ----- -0.405 -0.390 -0.054 RESID 74 (R): -2.677 0.378 ----- -2.919 1.080 -1.188 RESID 75 (L): 0.883 -0.279 ----- 1.417 2.677 -1.019 RESID 76 (Q): 0.610 0.489 ----- -4.655 1.319 1.322 RESID 77 (V): 3.986 0.687 ----- 2.406 -3.076 0.890 RESID 78 (G): 11.522 ----- ----- 0.366 ----- 0.693 RESID 79 (E): 1.451 -0.072 ----- 0.047 1.660 0.563 RESID 80 (V): 1.495 0.670 ----- -1.216 2.151 -0.279 RESID 81 (S): 1.975 -0.123 ----- 1.568 2.044 0.955 RESID 82 (E): -4.407 0.170 ----- 0.420 -0.579 -0.550 RESID 83 (P): ----- 0.213 ----- 0.113 -0.494 ----- RESID 84 (V): 1.278 0.001 ----- 0.633 0.807 0.451 RESID 85 (K): 0.353 -0.110 ----- 0.748 0.480 0.028 RESID 86 (S): 3.002 -0.023 ----- 0.335 0.988 0.757 RESID 87 (E): -1.014 0.104 ----- -0.280 0.197 0.609 RESID 88 (F): -1.296 0.289 ----- -1.464 0.294 1.029 RESID 89 (G): 3.704 ----- ----- 0.140 ----- -0.409 RESID 90 (Y): -2.314 -0.679 ----- 0.232 0.919 0.774 RESID 91 (H): -1.552 -0.173 ----- 0.281 -2.063 0.150 RESID 92 (V): -0.022 -0.375 ----- 1.957 -0.526 -0.078 RESID 93 (I): 0.407 -0.401 ----- 1.125 1.223 -0.938 RESID 94 (K): -1.836 0.186 ----- 0.782 -0.137 -0.150 RESID 95 (R): 2.259 0.873 ----- -0.601 -1.466 -0.324 RESID 96 (L): 4.537 -0.013 ----- 1.254 -0.779 0.055 DATA CS_STAT_INFO N RMS: 3.181 ppm Count: 86 Average Difference: 0.657 +/- 3.131 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 106 Average Difference: -0.129 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 94 Average Difference: -0.011 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 1.382 ppm Count: 82 Average Difference: -0.647 +/- 1.229 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 86 Average Difference: 0.018 +/- 0.651 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.470 4.470 4.567 -0.097 RESID 2 (P): CA 63.246 63.246 62.761 0.485 RESID 2 (P): CB 32.388 32.388 32.167 0.221 RESID 3 (M): HA 4.476 4.476 4.069 0.407 RESID 3 (M): CA 56.002 56.002 56.778 -0.776 RESID 3 (M): CB 32.025 32.025 32.102 -0.077 RESID 4 (G): CA 45.433 45.433 45.598 -0.165 RESID 5 (S): HA 4.427 4.427 4.530 -0.103 RESID 5 (S): CA 58.631 58.631 57.760 0.871 RESID 5 (S): CB 64.117 64.117 63.882 0.235 RESID 7 (A): HA 4.425 4.425 4.169 0.256 RESID 7 (A): CA 52.645 52.645 54.218 -1.573 RESID 7 (A): CB 19.616 19.616 18.603 1.013 RESID 8 (D): N 119.103 119.103 118.559 0.544 RESID 8 (D): HA 4.621 4.621 4.583 0.038 RESID 8 (D): CA 55.170 55.170 54.642 0.528 RESID 8 (D): CB 41.375 41.375 39.298 2.077 RESID 8 (D): H 8.353 8.353 8.658 -0.305 RESID 9 (K): N 117.781 117.781 117.250 0.531 RESID 9 (K): HA 4.966 4.966 4.777 0.189 RESID 9 (K): CA 55.367 55.367 54.215 1.152 RESID 9 (K): CB 36.080 36.080 36.875 -0.795 RESID 9 (K): H 7.858 7.858 8.017 -0.159 RESID 10 (I): N 114.675 114.675 121.827 -7.152 RESID 10 (I): HA 4.514 4.514 3.988 0.526 RESID 10 (I): CA 59.560 59.560 59.594 -0.034 RESID 10 (I): CB 42.395 42.395 39.735 2.660 RESID 10 (I): H 8.254 8.254 8.469 -0.215 RESID 11 (K): N 121.626 121.626 127.427 -5.801 RESID 11 (K): HA 4.791 4.791 4.298 0.492 RESID 11 (K): CA 53.911 53.911 56.043 -2.132 RESID 11 (K): CB 33.603 33.603 31.512 2.091 RESID 11 (K): H 7.974 7.974 8.494 -0.520 RESID 12 (C): N 118.054 118.054 123.568 -5.514 RESID 12 (C): HA 5.638 5.638 5.255 0.383 RESID 12 (C): CA 56.658 56.658 56.346 0.312 RESID 12 (C): CB 33.625 33.625 31.051 2.574 RESID 12 (C): H 7.256 7.256 9.299 -2.043 RESID 13 (S): N 117.042 117.042 115.786 1.256 RESID 13 (S): HA 5.625 5.625 5.914 -0.289 RESID 13 (S): CA 56.017 56.017 56.938 -0.921 RESID 13 (S): CB 66.920 66.920 66.534 0.386 RESID 13 (S): H 9.186 9.186 9.031 0.155 RESID 14 (H): N 119.162 119.162 119.245 -0.083 RESID 14 (H): HA 6.410 6.410 6.076 0.334 RESID 14 (H): CA 54.594 54.594 54.122 0.472 RESID 14 (H): CB 37.623 37.623 34.251 3.372 RESID 14 (H): H 9.902 9.902 9.476 0.426 RESID 15 (I): N 121.809 121.809 121.189 0.620 RESID 15 (I): HA 3.437 3.437 4.152 -0.715 RESID 15 (I): CA 61.876 61.876 59.797 2.079 RESID 15 (I): CB 41.793 41.793 41.311 0.482 RESID 15 (I): H 8.913 8.913 9.142 -0.229 RESID 16 (L): N 129.008 129.008 130.838 -1.830 RESID 16 (L): HA 5.018 5.018 5.060 -0.042 RESID 16 (L): CA 52.663 52.663 53.819 -1.156 RESID 16 (L): CB 45.016 45.016 43.521 1.495 RESID 16 (L): H 7.632 7.632 8.356 -0.724 RESID 17 (V): N 117.991 117.991 121.026 -3.035 RESID 17 (V): HA 4.959 4.959 4.644 0.315 RESID 17 (V): CA 58.841 58.841 59.117 -0.276 RESID 17 (V): CB 34.789 34.789 35.256 -0.467 RESID 17 (V): H 9.025 9.025 9.215 -0.190 RESID 18 (K): N 119.296 119.296 121.973 -2.677 RESID 18 (K): HA 4.401 4.401 4.188 0.213 RESID 18 (K): CA 59.373 59.373 59.285 0.088 RESID 18 (K): CB 34.310 34.310 32.998 1.312 RESID 18 (K): H 8.781 8.781 8.418 0.363 RESID 19 (K): N 114.107 114.107 117.869 -3.762 RESID 19 (K): HA 4.835 4.835 4.597 0.238 RESID 19 (K): CA 54.725 54.725 54.590 0.135 RESID 19 (K): CB 35.804 35.804 34.641 1.163 RESID 19 (K): H 8.023 8.023 7.984 0.039 RESID 20 (Q): N 125.662 125.662 123.002 2.660 RESID 20 (Q): HA 4.854 4.854 3.200 1.654 RESID 20 (Q): CA 59.435 59.435 59.199 0.236 RESID 20 (Q): CB 27.969 27.969 28.083 -0.114 RESID 20 (Q): H 8.795 8.795 8.446 0.349 RESID 21 (G): CA 46.997 46.997 46.708 0.290 RESID 22 (E): N 119.712 119.712 122.327 -2.615 RESID 22 (E): HA 4.115 4.115 3.984 0.131 RESID 22 (E): CA 58.122 58.122 59.466 -1.344 RESID 22 (E): CB 29.716 29.716 29.348 0.368 RESID 22 (E): H 6.765 6.765 8.329 -1.564 RESID 23 (A): N 124.106 124.106 122.910 1.196 RESID 23 (A): HA 3.768 3.768 3.969 -0.201 RESID 23 (A): CA 54.905 54.905 55.376 -0.471 RESID 23 (A): CB 17.803 17.803 18.309 -0.506 RESID 23 (A): H 7.461 7.461 7.795 -0.334 RESID 24 (L): N 118.772 118.772 119.785 -1.013 RESID 24 (L): HA 4.179 4.179 4.330 -0.151 RESID 24 (L): CA 57.837 57.837 57.632 0.205 RESID 24 (L): CB 41.204 41.204 40.724 0.480 RESID 24 (L): H 7.989 7.989 8.147 -0.158 RESID 25 (A): N 121.590 121.590 122.581 -0.991 RESID 25 (A): HA 4.196 4.196 3.980 0.216 RESID 25 (A): CA 55.196 55.196 55.606 -0.410 RESID 25 (A): CB 17.897 17.897 18.234 -0.337 RESID 25 (A): H 7.472 7.472 8.471 -0.999 RESID 26 (V): N 118.603 118.603 116.291 2.312 RESID 26 (V): HA 3.270 3.270 3.597 -0.327 RESID 26 (V): CA 67.307 67.307 65.784 1.523 RESID 26 (V): CB 31.412 31.412 30.080 1.332 RESID 26 (V): H 7.633 7.633 8.304 -0.671 RESID 27 (Q): N 117.799 117.799 120.333 -2.534 RESID 27 (Q): HA 3.956 3.956 3.934 0.022 RESID 27 (Q): CA 60.299 60.299 59.624 0.675 RESID 27 (Q): CB 29.820 29.820 28.490 1.330 RESID 27 (Q): H 8.000 8.000 8.216 -0.216 RESID 28 (E): N 118.775 118.775 119.476 -0.701 RESID 28 (E): HA 4.017 4.017 4.058 -0.041 RESID 28 (E): CA 59.575 59.575 58.844 0.731 RESID 28 (E): CB 29.610 29.610 29.521 0.089 RESID 28 (E): H 8.107 8.107 8.389 -0.282 RESID 29 (R): N 121.360 121.360 119.444 1.916 RESID 29 (R): HA 4.126 4.126 4.047 0.079 RESID 29 (R): CA 60.074 60.074 58.999 1.075 RESID 29 (R): CB 31.381 31.381 30.137 1.244 RESID 29 (R): H 8.084 8.084 8.324 -0.240 RESID 30 (L): N 120.289 120.289 119.459 0.830 RESID 30 (L): HA 4.335 4.335 4.223 0.112 RESID 30 (L): CA 57.672 57.672 57.568 0.104 RESID 30 (L): CB 41.740 41.740 41.002 0.739 RESID 30 (L): H 8.379 8.379 8.809 -0.430 RESID 31 (K): N 122.554 122.554 118.584 3.970 RESID 31 (K): HA 4.053 4.053 4.053 -0.000 RESID 31 (K): CA 59.429 59.429 57.995 1.434 RESID 31 (K): CB 32.319 32.319 31.564 0.755 RESID 31 (K): H 8.280 8.280 7.460 0.820 RESID 32 (A): N 119.271 119.271 118.866 0.405 RESID 32 (A): HA 4.378 4.378 4.187 0.191 RESID 32 (A): CA 52.576 52.576 53.071 -0.495 RESID 32 (A): CB 18.821 18.821 19.120 -0.299 RESID 32 (A): H 7.557 7.557 7.874 -0.317 RESID 33 (G): N 105.104 105.104 105.673 -0.569 RESID 33 (G): CA 44.745 44.745 44.573 0.172 RESID 33 (G): H 7.758 7.758 7.915 -0.158 RESID 34 (E): N 121.024 121.024 120.209 0.815 RESID 34 (E): HA 4.279 4.279 4.258 0.021 RESID 34 (E): CA 58.172 58.172 56.439 1.733 RESID 34 (E): CB 30.736 30.736 30.394 0.342 RESID 34 (E): H 7.871 7.871 8.162 -0.291 RESID 35 (K): N 121.214 121.214 122.016 -0.802 RESID 35 (K): HA 4.265 4.265 4.229 0.036 RESID 35 (K): CA 56.317 56.317 56.655 -0.338 RESID 35 (K): CB 33.062 33.062 32.859 0.203 RESID 35 (K): H 8.776 8.776 8.344 0.432 RESID 36 (F): N 125.726 125.726 127.531 -1.805 RESID 36 (F): HA 3.643 3.643 4.207 -0.564 RESID 36 (F): CA 62.830 62.830 61.846 0.984 RESID 36 (F): CB 40.295 40.295 39.078 1.216 RESID 36 (F): H 8.972 8.972 8.909 0.063 RESID 37 (G): N 103.959 103.959 106.344 -2.385 RESID 37 (G): CA 47.345 47.345 46.884 0.461 RESID 37 (G): H 9.123 9.123 8.612 0.511 RESID 38 (K): N 120.432 120.432 122.814 -2.382 RESID 38 (K): HA 4.058 4.058 4.012 0.046 RESID 38 (K): CA 59.029 59.029 59.192 -0.163 RESID 38 (K): CB 32.655 32.655 32.335 0.320 RESID 38 (K): H 6.683 6.683 8.104 -1.421 RESID 39 (L): N 119.598 119.598 119.359 0.239 RESID 39 (L): HA 3.907 3.907 3.877 0.030 RESID 39 (L): CA 57.614 57.614 57.961 -0.346 RESID 39 (L): CB 41.744 41.744 41.070 0.674 RESID 39 (L): H 7.754 7.754 8.116 -0.362 RESID 40 (A): N 121.385 121.385 122.454 -1.069 RESID 40 (A): HA 3.772 3.772 3.715 0.057 RESID 40 (A): CA 55.875 55.875 55.385 0.490 RESID 40 (A): CB 17.185 17.185 17.868 -0.683 RESID 40 (A): H 8.437 8.437 8.227 0.210 RESID 41 (K): N 116.991 116.991 116.734 0.257 RESID 41 (K): HA 3.922 3.922 4.016 -0.094 RESID 41 (K): CA 59.759 59.759 59.228 0.531 RESID 41 (K): CB 32.611 32.611 32.446 0.165 RESID 41 (K): H 7.681 7.681 7.970 -0.289 RESID 42 (E): N 117.121 117.121 117.381 -0.260 RESID 42 (E): HA 4.028 4.028 4.155 -0.127 RESID 42 (E): CA 59.060 59.060 58.478 0.582 RESID 42 (E): CB 31.495 31.495 30.166 1.329 RESID 42 (E): H 7.796 7.796 8.096 -0.300 RESID 43 (L): N 112.754 112.754 115.951 -3.197 RESID 43 (L): HA 4.539 4.539 4.460 0.079 RESID 43 (L): CA 55.177 55.177 55.474 -0.298 RESID 43 (L): CB 45.062 45.062 43.353 1.709 RESID 43 (L): H 8.305 8.305 8.418 -0.113 RESID 44 (S): N 110.514 110.514 116.196 -5.682 RESID 44 (S): HA 4.707 4.707 4.420 0.287 RESID 44 (S): CA 57.490 57.490 59.266 -1.776 RESID 44 (S): CB 65.461 65.461 63.999 1.462 RESID 44 (S): H 8.255 8.255 7.670 0.585 RESID 45 (I): N 120.438 120.438 114.579 5.859 RESID 45 (I): HA 4.419 4.419 4.317 0.102 RESID 45 (I): CA 61.859 61.859 60.411 1.448 RESID 45 (I): CB 37.129 37.129 38.286 -1.157 RESID 45 (I): H 9.238 9.238 8.608 0.630 RESID 46 (D): N 120.068 120.068 122.472 -2.404 RESID 46 (D): HA 4.378 4.378 4.622 -0.244 RESID 46 (D): CA 52.752 52.752 52.991 -0.239 RESID 46 (D): CB 40.416 40.416 40.472 -0.056 RESID 46 (D): H 7.488 7.488 7.698 -0.210 RESID 47 (G): N 114.910 114.910 113.347 1.563 RESID 47 (G): CA 47.318 47.318 47.044 0.274 RESID 47 (G): H 8.562 8.562 8.025 0.537 RESID 48 (G): N 106.725 106.725 109.855 -3.130 RESID 48 (G): CA 46.626 46.626 46.908 -0.282 RESID 48 (G): H 8.328 8.328 8.071 0.257 RESID 49 (S): N 110.646 110.646 118.260 -7.614 RESID 49 (S): HA 4.560 4.560 4.300 0.260 RESID 49 (S): CA 59.559 59.559 61.572 -2.013 RESID 49 (S): CB 65.469 65.469 63.334 2.135 RESID 49 (S): H 7.255 7.255 8.835 -1.580 RESID 50 (A): N 130.821 130.821 125.298 5.523 RESID 50 (A): HA 3.826 3.826 3.991 -0.165 RESID 50 (A): CA 56.870 56.870 55.077 1.793 RESID 50 (A): CB 19.385 19.385 18.048 1.337 RESID 50 (A): H 8.571 8.571 8.483 0.088 RESID 51 (K): N 110.700 110.700 116.572 -5.872 RESID 51 (K): HA 4.237 4.237 4.106 0.131 RESID 51 (K): CA 57.587 57.587 58.593 -1.006 RESID 51 (K): CB 32.118 32.118 32.086 0.032 RESID 51 (K): H 7.761 7.761 8.250 -0.489 RESID 52 (R): N 120.280 120.280 118.574 1.706 RESID 52 (R): HA 4.787 4.787 4.494 0.293 RESID 52 (R): CA 54.202 54.202 55.395 -1.193 RESID 52 (R): CB 29.504 29.504 30.145 -0.641 RESID 52 (R): H 7.650 7.650 7.628 0.022 RESID 53 (D): N 117.809 117.809 117.890 -0.081 RESID 53 (D): HA 4.401 4.401 4.342 0.059 RESID 53 (D): CA 56.347 56.347 55.719 0.628 RESID 53 (D): CB 38.622 38.622 39.229 -0.607 RESID 53 (D): H 8.157 8.157 8.571 -0.414 RESID 54 (G): N 104.041 104.041 103.783 0.258 RESID 54 (G): CA 45.628 45.628 45.937 -0.309 RESID 54 (G): H 8.279 8.279 9.050 -0.771 RESID 55 (S): N 113.436 113.436 119.094 -5.658 RESID 55 (S): HA 4.578 4.578 4.576 0.002 RESID 55 (S): CA 59.851 59.851 58.123 1.728 RESID 55 (S): CB 64.102 64.102 62.093 2.009 RESID 55 (S): H 7.524 7.524 8.308 -0.784 RESID 56 (L): N 126.328 126.328 124.367 1.961 RESID 56 (L): HA 4.491 4.491 4.009 0.482 RESID 56 (L): CA 54.138 54.138 57.191 -3.053 RESID 56 (L): CB 43.260 43.260 41.888 1.372 RESID 56 (L): H 8.818 8.818 8.337 0.481 RESID 57 (G): N 107.077 107.077 104.239 2.838 RESID 57 (G): CA 45.195 45.195 44.854 0.341 RESID 57 (G): H 8.072 8.072 8.163 -0.091 RESID 58 (Y): N 115.734 115.734 122.015 -6.281 RESID 58 (Y): HA 5.191 5.191 4.719 0.472 RESID 58 (Y): CA 57.850 57.850 58.194 -0.344 RESID 58 (Y): CB 40.674 40.674 38.799 1.875 RESID 58 (Y): H 8.348 8.348 8.606 -0.258 RESID 59 (F): N 118.174 118.174 118.965 -0.791 RESID 59 (F): HA 5.037 5.037 4.927 0.110 RESID 59 (F): CA 56.315 56.315 56.208 0.107 RESID 59 (F): CB 41.590 41.590 41.694 -0.104 RESID 59 (F): H 9.136 9.136 8.063 1.073 RESID 60 (G): N 106.839 106.839 108.278 -1.439 RESID 60 (G): CA 43.161 43.161 43.863 -0.702 RESID 60 (G): H 8.594 8.594 8.576 0.018 RESID 61 (R): N 119.161 119.161 120.128 -0.967 RESID 61 (R): HA 4.003 4.003 4.313 -0.310 RESID 61 (R): CA 57.419 57.419 57.202 0.217 RESID 61 (R): CB 30.298 30.298 30.988 -0.690 RESID 61 (R): H 8.833 8.833 8.655 0.178 RESID 62 (G): N 112.714 112.714 111.869 0.845 RESID 62 (G): CA 45.501 45.501 45.272 0.229 RESID 62 (G): H 10.418 10.418 9.555 0.863 RESID 63 (K): N 120.687 120.687 123.006 -2.319 RESID 63 (K): HA 4.386 4.386 4.121 0.265 RESID 63 (K): CA 57.120 57.120 57.947 -0.827 RESID 63 (K): CB 34.862 34.862 32.346 2.516 RESID 63 (K): H 7.706 7.706 8.295 -0.589 RESID 64 (M): N 117.704 117.704 118.173 -0.469 RESID 64 (M): HA 4.608 4.608 4.184 0.424 RESID 64 (M): CA 51.959 51.959 53.481 -1.522 RESID 64 (M): CB 33.012 33.012 32.295 0.717 RESID 64 (M): H 9.046 9.046 7.869 1.177 RESID 65 (V): N 113.540 113.540 119.447 -5.907 RESID 65 (V): HA 4.213 4.213 4.129 0.084 RESID 65 (V): CA 62.340 62.340 61.856 0.484 RESID 65 (V): CB 32.801 32.801 32.935 -0.135 RESID 65 (V): H 8.043 8.043 8.227 -0.184 RESID 66 (K): N 124.592 124.592 127.639 -3.047 RESID 66 (K): HA 4.203 4.203 4.175 0.028 RESID 66 (K): CA 61.422 61.422 60.720 0.702 RESID 66 (K): CB 30.433 30.433 29.250 1.183 RESID 66 (K): H 8.877 8.877 9.039 -0.162 RESID 67 (P): HA 4.451 4.451 4.267 0.184 RESID 67 (P): CA 66.049 66.049 65.850 0.199 RESID 67 (P): CB 31.251 31.251 31.313 -0.062 RESID 68 (F): N 115.149 115.149 119.165 -4.016 RESID 68 (F): HA 3.687 3.687 4.045 -0.358 RESID 68 (F): CA 60.756 60.756 61.836 -1.080 RESID 68 (F): CB 40.182 40.182 38.958 1.224 RESID 68 (F): H 6.997 6.997 8.218 -1.221 RESID 69 (E): N 119.933 119.933 119.348 0.585 RESID 69 (E): HA 3.996 3.996 4.075 -0.079 RESID 69 (E): CA 60.964 60.964 60.021 0.943 RESID 69 (E): CB 30.925 30.925 29.574 1.351 RESID 69 (E): H 8.562 8.562 8.322 0.240 RESID 70 (D): N 116.956 116.956 120.305 -3.349 RESID 70 (D): HA 4.385 4.385 4.504 -0.119 RESID 70 (D): CA 57.173 57.173 57.600 -0.427 RESID 70 (D): CB 40.188 40.188 40.785 -0.597 RESID 70 (D): H 9.074 9.074 8.669 0.405 RESID 71 (A): N 117.745 117.745 121.711 -3.966 RESID 71 (A): HA 4.172 4.172 3.933 0.239 RESID 71 (A): CA 54.315 54.315 55.118 -0.803 RESID 71 (A): CB 20.502 20.502 18.406 2.096 RESID 71 (A): H 6.888 6.888 8.004 -1.116 RESID 72 (A): N 120.783 120.783 121.895 -1.112 RESID 72 (A): HA 3.746 3.746 3.826 -0.080 RESID 72 (A): CA 55.393 55.393 54.834 0.559 RESID 72 (A): CB 19.084 19.084 18.635 0.449 RESID 72 (A): H 8.860 8.860 8.035 0.825 RESID 73 (F): N 110.353 110.353 115.867 -5.514 RESID 73 (F): HA 4.021 4.021 4.238 -0.217 RESID 73 (F): CA 61.566 61.566 61.581 -0.015 RESID 73 (F): CB 38.327 38.327 38.736 -0.409 RESID 73 (F): H 8.275 8.275 8.123 0.152 RESID 74 (R): N 116.189 116.189 118.887 -2.698 RESID 74 (R): HA 4.474 4.474 4.095 0.379 RESID 74 (R): CA 56.367 56.367 59.186 -2.819 RESID 74 (R): CB 31.700 31.700 30.478 1.222 RESID 74 (R): H 7.047 7.047 8.150 -1.103 RESID 75 (L): N 119.425 119.425 117.839 1.586 RESID 75 (L): HA 4.279 4.279 4.541 -0.262 RESID 75 (L): CA 55.001 55.001 53.852 1.149 RESID 75 (L): CB 43.145 43.145 40.782 2.362 RESID 75 (L): H 7.033 7.033 7.914 -0.881 RESID 76 (Q): N 121.205 121.205 120.585 0.620 RESID 76 (Q): HA 4.407 4.407 3.847 0.560 RESID 76 (Q): CA 54.459 54.459 59.430 -4.971 RESID 76 (Q): CB 29.620 29.620 28.324 1.296 RESID 76 (Q): H 9.087 9.087 7.715 1.372 RESID 77 (V): N 121.809 121.809 115.967 5.842 RESID 77 (V): HA 4.403 4.403 3.707 0.696 RESID 77 (V): CA 67.583 67.583 63.955 3.628 RESID 77 (V): CB 28.616 28.616 31.533 -2.917 RESID 77 (V): H 8.901 8.901 8.097 0.804 RESID 78 (G): N 117.559 117.559 106.702 10.857 RESID 78 (G): CA 45.133 45.133 44.663 0.470 RESID 78 (G): H 9.049 9.049 8.265 0.784 RESID 79 (E): N 122.304 122.304 120.678 1.626 RESID 79 (E): HA 4.267 4.267 4.510 -0.243 RESID 79 (E): CA 56.547 56.547 55.657 0.890 RESID 79 (E): CB 32.290 32.290 31.423 0.867 RESID 79 (E): H 8.093 8.093 7.732 0.361 RESID 80 (V): N 122.253 122.253 119.387 2.866 RESID 80 (V): HA 5.046 5.046 4.327 0.719 RESID 80 (V): CA 60.322 60.322 61.611 -1.289 RESID 80 (V): CB 33.557 33.557 32.901 0.656 RESID 80 (V): H 8.133 8.133 8.300 -0.167 RESID 81 (S): N 125.484 125.484 122.822 2.662 RESID 81 (S): HA 4.346 4.346 4.382 -0.036 RESID 81 (S): CA 59.316 59.316 58.201 1.115 RESID 81 (S): CB 65.988 65.988 64.097 1.891 RESID 81 (S): H 9.927 9.927 9.024 0.903 RESID 82 (E): N 116.381 116.381 121.522 -5.141 RESID 82 (E): HA 4.623 4.623 4.516 0.107 RESID 82 (E): CA 55.651 55.651 55.589 0.062 RESID 82 (E): CB 28.330 28.330 28.759 -0.429 RESID 82 (E): H 7.986 7.986 8.500 -0.514 RESID 83 (P): HA 4.733 4.733 4.434 0.299 RESID 83 (P): CA 63.682 63.682 63.503 0.179 RESID 83 (P): CB 31.442 31.442 31.814 -0.371 RESID 84 (V): N 127.594 127.594 125.189 2.405 RESID 84 (V): HA 4.361 4.361 4.262 0.099 RESID 84 (V): CA 61.251 61.251 61.567 -0.316 RESID 84 (V): CB 35.610 35.610 32.819 2.791 RESID 84 (V): H 9.630 9.630 9.257 0.373 RESID 85 (K): N 130.184 130.184 129.586 0.598 RESID 85 (K): HA 4.280 4.280 4.705 -0.425 RESID 85 (K): CA 56.161 56.161 55.997 0.164 RESID 85 (K): CB 33.684 33.684 32.916 0.768 RESID 85 (K): H 8.827 8.827 8.829 -0.002 RESID 86 (S): N 125.071 125.071 119.888 5.183 RESID 86 (S): HA 4.925 4.925 4.847 0.078 RESID 86 (S): CA 56.939 56.939 56.945 -0.006 RESID 86 (S): CB 67.836 67.836 66.274 1.562 RESID 86 (S): H 9.594 9.594 8.637 0.957 RESID 87 (E): N 118.510 118.510 119.350 -0.840 RESID 87 (E): HA 4.120 4.120 3.997 0.123 RESID 87 (E): CA 58.085 58.085 58.257 -0.172 RESID 87 (E): CB 29.380 29.380 29.084 0.296 RESID 87 (E): H 9.615 9.615 8.839 0.776 RESID 88 (F): N 118.385 118.385 119.527 -1.142 RESID 88 (F): HA 4.539 4.539 4.257 0.282 RESID 88 (F): CA 58.501 58.501 59.653 -1.152 RESID 88 (F): CB 40.159 40.159 39.686 0.473 RESID 88 (F): H 8.817 8.817 7.633 1.184 RESID 89 (G): N 107.269 107.269 104.940 2.329 RESID 89 (G): CA 45.088 45.088 44.712 0.376 RESID 89 (G): H 7.405 7.405 7.638 -0.233 RESID 90 (Y): N 119.181 119.181 121.634 -2.453 RESID 90 (Y): HA 5.080 5.080 5.474 -0.394 RESID 90 (Y): CA 57.336 57.336 57.054 0.282 RESID 90 (Y): CB 41.829 41.829 40.489 1.340 RESID 90 (Y): H 9.119 9.119 8.000 1.119 RESID 91 (H): N 120.399 120.399 122.269 -1.870 RESID 91 (H): HA 5.557 5.557 5.437 0.120 RESID 91 (H): CA 54.446 54.446 54.196 0.250 RESID 91 (H): CB 31.297 31.297 32.841 -1.544 RESID 91 (H): H 9.879 9.879 9.553 0.326 RESID 92 (V): N 122.606 122.606 124.145 -1.539 RESID 92 (V): HA 3.987 3.987 4.637 -0.650 RESID 92 (V): CA 63.928 63.928 62.015 1.913 RESID 92 (V): CB 33.222 33.222 32.563 0.659 RESID 92 (V): H 9.102 9.102 9.356 -0.254 RESID 93 (I): N 128.087 128.087 129.100 -1.013 RESID 93 (I): HA 4.779 4.779 5.076 -0.297 RESID 93 (I): CA 60.936 60.936 59.972 0.964 RESID 93 (I): CB 41.772 41.772 40.106 1.666 RESID 93 (I): H 8.623 8.623 9.677 -1.054 RESID 94 (K): N 125.877 125.877 127.491 -1.614 RESID 94 (K): HA 5.311 5.311 5.184 0.127 RESID 94 (K): CA 54.233 54.233 53.504 0.729 RESID 94 (K): CB 36.488 36.488 35.839 0.649 RESID 94 (K): H 8.881 8.881 8.757 0.124 RESID 95 (R): N 126.274 126.274 124.856 1.418 RESID 95 (R): HA 5.023 5.023 4.291 0.732 RESID 95 (R): CA 56.014 56.014 55.966 0.048 RESID 95 (R): CB 29.757 29.757 30.949 -1.192 RESID 95 (R): H 7.955 7.955 7.877 0.078 RESID 96 (L): N 129.551 129.551 127.013 2.538 RESID 96 (L): HA 4.587 4.587 4.449 0.138 RESID 96 (L): CA 54.521 54.521 53.740 0.781 RESID 96 (L): CB 44.384 44.384 44.812 -0.428 RESID 96 (L): H 9.017 9.017 8.628 0.389 N HA C CA CB H RESID 3 (M): ----- 0.407 ----- -0.776 -0.077 ----- RESID 4 (G): ----- ----- ----- -0.165 ----- ----- RESID 5 (S): ----- -0.103 ----- 0.871 0.235 ----- RESID 7 (A): ----- 0.256 ----- -1.573 1.013 ----- RESID 8 (D): 0.544 0.038 ----- 0.528 2.077 -0.305 RESID 9 (K): 0.531 0.189 ----- 1.152 -0.795 -0.159 RESID 10 (I): -7.152 0.526 ----- -0.034 2.660 -0.215 RESID 11 (K): -5.801 0.492 ----- -2.132 2.091 -0.520 RESID 12 (C): -5.514 0.383 ----- 0.312 2.574 -2.043 RESID 13 (S): 1.256 -0.289 ----- -0.921 0.386 0.155 RESID 14 (H): -0.083 0.334 ----- 0.472 3.372 0.426 RESID 15 (I): 0.620 -0.715 ----- 2.079 0.482 -0.229 RESID 16 (L): -1.830 -0.042 ----- -1.156 1.495 -0.724 RESID 17 (V): -3.035 0.315 ----- -0.276 -0.467 -0.190 RESID 18 (K): -2.677 0.213 ----- 0.088 1.312 0.363 RESID 19 (K): -3.762 0.238 ----- 0.135 1.163 0.039 RESID 20 (Q): 2.660 1.654 ----- 0.236 -0.114 0.349 RESID 21 (G): ----- ----- ----- 0.290 ----- ----- RESID 22 (E): -2.615 0.131 ----- -1.344 0.368 -1.564 RESID 23 (A): 1.196 -0.201 ----- -0.471 -0.506 -0.334 RESID 24 (L): -1.013 -0.151 ----- 0.205 0.480 -0.158 RESID 25 (A): -0.991 0.216 ----- -0.410 -0.337 -0.999 RESID 26 (V): 2.312 -0.327 ----- 1.523 1.332 -0.671 RESID 27 (Q): -2.534 0.022 ----- 0.675 1.330 -0.216 RESID 28 (E): -0.701 -0.041 ----- 0.731 0.089 -0.282 RESID 29 (R): 1.916 0.079 ----- 1.075 1.244 -0.240 RESID 30 (L): 0.830 0.112 ----- 0.104 0.739 -0.430 RESID 31 (K): 3.970 -0.000 ----- 1.434 0.755 0.820 RESID 32 (A): 0.405 0.191 ----- -0.495 -0.299 -0.317 RESID 33 (G): -0.569 ----- ----- 0.172 ----- -0.158 RESID 34 (E): 0.815 0.021 ----- 1.733 0.342 -0.291 RESID 35 (K): -0.802 0.036 ----- -0.338 0.203 0.432 RESID 36 (F): -1.805 -0.564 ----- 0.984 1.216 0.063 RESID 37 (G): -2.385 ----- ----- 0.461 ----- 0.511 RESID 38 (K): -2.382 0.046 ----- -0.163 0.320 -1.421 RESID 39 (L): 0.239 0.030 ----- -0.346 0.674 -0.362 RESID 40 (A): -1.069 0.057 ----- 0.490 -0.683 0.210 RESID 41 (K): 0.257 -0.094 ----- 0.531 0.165 -0.289 RESID 42 (E): -0.260 -0.127 ----- 0.582 1.329 -0.300 RESID 43 (L): -3.197 0.079 ----- -0.298 1.709 -0.113 RESID 44 (S): -5.682 0.287 ----- -1.776 1.462 0.585 RESID 45 (I): 5.859 0.102 ----- 1.448 -1.157 0.630 RESID 46 (D): -2.404 -0.244 ----- -0.239 -0.056 -0.210 RESID 47 (G): 1.563 ----- ----- 0.274 ----- 0.537 RESID 48 (G): -3.130 ----- ----- -0.282 ----- 0.257 RESID 49 (S): -7.614 0.260 ----- -2.013 2.135 -1.580 RESID 50 (A): 5.523 -0.165 ----- 1.793 1.337 0.088 RESID 51 (K): -5.872 0.131 ----- -1.006 0.032 -0.489 RESID 52 (R): 1.706 0.293 ----- -1.193 -0.641 0.022 RESID 53 (D): -0.081 0.059 ----- 0.628 -0.607 -0.414 RESID 54 (G): 0.258 ----- ----- -0.309 ----- -0.771 RESID 55 (S): -5.658 0.002 ----- 1.728 2.009 -0.784 RESID 56 (L): 1.961 0.482 ----- -3.053 1.372 0.481 RESID 57 (G): 2.838 ----- ----- 0.341 ----- -0.091 RESID 58 (Y): -6.281 0.472 ----- -0.344 1.875 -0.258 RESID 59 (F): -0.791 0.110 ----- 0.107 -0.104 1.073 RESID 60 (G): -1.439 ----- ----- -0.702 ----- 0.018 RESID 61 (R): -0.967 -0.310 ----- 0.217 -0.690 0.178 RESID 62 (G): 0.845 ----- ----- 0.229 ----- 0.863 RESID 63 (K): -2.319 0.265 ----- -0.827 2.516 -0.589 RESID 64 (M): -0.469 0.424 ----- -1.522 0.717 1.177 RESID 65 (V): -5.907 0.084 ----- 0.484 -0.135 -0.184 RESID 66 (K): -3.047 0.028 ----- 0.702 1.183 -0.162 RESID 67 (P): ----- 0.184 ----- 0.199 -0.062 ----- RESID 68 (F): -4.016 -0.358 ----- -1.080 1.224 -1.221 RESID 69 (E): 0.585 -0.079 ----- 0.943 1.351 0.240 RESID 70 (D): -3.349 -0.119 ----- -0.427 -0.597 0.405 RESID 71 (A): -3.966 0.239 ----- -0.803 2.096 -1.116 RESID 72 (A): -1.112 -0.080 ----- 0.559 0.449 0.825 RESID 73 (F): -5.514 -0.217 ----- -0.015 -0.409 0.152 RESID 74 (R): -2.698 0.379 ----- -2.819 1.222 -1.103 RESID 75 (L): 1.586 -0.262 ----- 1.149 2.362 -0.881 RESID 76 (Q): 0.620 0.560 ----- -4.971 1.296 1.372 RESID 77 (V): 5.842 0.696 ----- 3.628 -2.917 0.804 RESID 78 (G): 10.857 ----- ----- 0.470 ----- 0.784 RESID 79 (E): 1.626 -0.243 ----- 0.890 0.867 0.361 RESID 80 (V): 2.866 0.719 ----- -1.289 0.656 -0.167 RESID 81 (S): 2.662 -0.036 ----- 1.115 1.891 0.903 RESID 82 (E): -5.141 0.107 ----- 0.062 -0.429 -0.514 RESID 83 (P): ----- 0.299 ----- 0.179 -0.371 ----- RESID 84 (V): 2.405 0.099 ----- -0.316 2.791 0.373 RESID 85 (K): 0.598 -0.425 ----- 0.164 0.768 -0.002 RESID 86 (S): 5.183 0.078 ----- -0.006 1.562 0.957 RESID 87 (E): -0.840 0.123 ----- -0.172 0.296 0.776 RESID 88 (F): -1.142 0.282 ----- -1.152 0.473 1.184 RESID 89 (G): 2.329 ----- ----- 0.376 ----- -0.233 RESID 90 (Y): -2.453 -0.394 ----- 0.282 1.340 1.119 RESID 91 (H): -1.870 0.120 ----- 0.250 -1.544 0.326 RESID 92 (V): -1.539 -0.650 ----- 1.913 0.659 -0.254 RESID 93 (I): -1.013 -0.297 ----- 0.964 1.666 -1.054 RESID 94 (K): -1.614 0.127 ----- 0.729 0.649 0.124 RESID 95 (R): 1.418 0.732 ----- 0.048 -1.192 0.078 RESID 96 (L): 2.538 0.138 ----- 0.781 -0.428 0.389 DATA CS_STAT_INFO N RMS: 3.277 ppm Count: 86 Average Difference: 0.685 +/- 3.223 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 106 Average Difference: -0.132 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.158 ppm Count: 94 Average Difference: -0.030 +/- 1.164 ppm DATA CS_STAT_INFO CB RMS: 1.288 ppm Count: 82 Average Difference: -0.671 +/- 1.106 ppm DATA CS_STAT_INFO HN RMS: 0.673 ppm Count: 86 Average Difference: 0.048 +/- 0.675 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.470 4.470 4.522 -0.052 RESID 2 (P): CA 63.246 63.246 62.786 0.460 RESID 2 (P): CB 32.388 32.388 32.719 -0.331 RESID 3 (M): HA 4.476 4.476 4.547 -0.071 RESID 3 (M): CA 56.002 56.002 55.759 0.243 RESID 3 (M): CB 32.025 32.025 34.107 -2.082 RESID 4 (G): CA 45.433 45.433 44.880 0.553 RESID 5 (S): HA 4.427 4.427 4.392 0.035 RESID 5 (S): CA 58.631 58.631 58.587 0.044 RESID 5 (S): CB 64.117 64.117 63.606 0.511 RESID 7 (A): HA 4.425 4.425 4.255 0.170 RESID 7 (A): CA 52.645 52.645 52.124 0.521 RESID 7 (A): CB 19.616 19.616 17.575 2.041 RESID 8 (D): N 119.103 119.103 119.598 -0.495 RESID 8 (D): HA 4.621 4.621 4.472 0.149 RESID 8 (D): CA 55.170 55.170 56.635 -1.465 RESID 8 (D): CB 41.375 41.375 41.625 -0.250 RESID 8 (D): H 8.353 8.353 8.364 -0.011 RESID 9 (K): N 117.781 117.781 116.668 1.113 RESID 9 (K): HA 4.966 4.966 4.767 0.199 RESID 9 (K): CA 55.367 55.367 54.746 0.621 RESID 9 (K): CB 36.080 36.080 35.519 0.561 RESID 9 (K): H 7.858 7.858 7.351 0.507 RESID 10 (I): N 114.675 114.675 120.815 -6.140 RESID 10 (I): HA 4.514 4.514 3.937 0.577 RESID 10 (I): CA 59.560 59.560 57.683 1.877 RESID 10 (I): CB 42.395 42.395 37.919 4.476 RESID 10 (I): H 8.254 8.254 8.332 -0.078 RESID 11 (K): N 121.626 121.626 127.850 -6.224 RESID 11 (K): HA 4.791 4.791 4.231 0.560 RESID 11 (K): CA 53.911 53.911 56.173 -2.262 RESID 11 (K): CB 33.603 33.603 31.278 2.325 RESID 11 (K): H 7.974 7.974 8.522 -0.548 RESID 12 (C): N 118.054 118.054 123.154 -5.100 RESID 12 (C): HA 5.638 5.638 5.233 0.405 RESID 12 (C): CA 56.658 56.658 56.101 0.557 RESID 12 (C): CB 33.625 33.625 31.177 2.449 RESID 12 (C): H 7.256 7.256 9.395 -2.139 RESID 13 (S): N 117.042 117.042 115.911 1.131 RESID 13 (S): HA 5.625 5.625 5.829 -0.204 RESID 13 (S): CA 56.017 56.017 57.321 -1.304 RESID 13 (S): CB 66.920 66.920 65.633 1.287 RESID 13 (S): H 9.186 9.186 9.115 0.071 RESID 14 (H): N 119.162 119.162 121.656 -2.494 RESID 14 (H): HA 6.410 6.410 6.193 0.217 RESID 14 (H): CA 54.594 54.594 53.825 0.769 RESID 14 (H): CB 37.623 37.623 34.181 3.442 RESID 14 (H): H 9.902 9.902 9.539 0.363 RESID 15 (I): N 121.809 121.809 121.657 0.152 RESID 15 (I): HA 3.437 3.437 4.086 -0.649 RESID 15 (I): CA 61.876 61.876 59.818 2.058 RESID 15 (I): CB 41.793 41.793 40.946 0.847 RESID 15 (I): H 8.913 8.913 9.125 -0.212 RESID 16 (L): N 129.008 129.008 130.658 -1.650 RESID 16 (L): HA 5.018 5.018 5.113 -0.095 RESID 16 (L): CA 52.663 52.663 53.410 -0.747 RESID 16 (L): CB 45.016 45.016 43.890 1.126 RESID 16 (L): H 7.632 7.632 8.328 -0.696 RESID 17 (V): N 117.991 117.991 121.095 -3.104 RESID 17 (V): HA 4.959 4.959 4.650 0.309 RESID 17 (V): CA 58.841 58.841 59.255 -0.415 RESID 17 (V): CB 34.789 34.789 35.919 -1.130 RESID 17 (V): H 9.025 9.025 9.298 -0.273 RESID 18 (K): N 119.296 119.296 121.377 -2.081 RESID 18 (K): HA 4.401 4.401 4.261 0.140 RESID 18 (K): CA 59.373 59.373 58.414 0.959 RESID 18 (K): CB 34.310 34.310 32.866 1.444 RESID 18 (K): H 8.781 8.781 8.632 0.149 RESID 19 (K): N 114.107 114.107 119.073 -4.966 RESID 19 (K): HA 4.835 4.835 4.502 0.333 RESID 19 (K): CA 54.725 54.725 54.783 -0.058 RESID 19 (K): CB 35.804 35.804 33.903 1.901 RESID 19 (K): H 8.023 8.023 8.131 -0.108 RESID 20 (Q): N 125.662 125.662 122.453 3.209 RESID 20 (Q): HA 4.854 4.854 3.540 1.314 RESID 20 (Q): CA 59.435 59.435 59.785 -0.350 RESID 20 (Q): CB 27.969 27.969 28.191 -0.222 RESID 20 (Q): H 8.795 8.795 8.673 0.122 RESID 21 (G): CA 46.997 46.997 46.989 0.008 RESID 22 (E): N 119.712 119.712 122.467 -2.755 RESID 22 (E): HA 4.115 4.115 4.015 0.100 RESID 22 (E): CA 58.122 58.122 59.511 -1.389 RESID 22 (E): CB 29.716 29.716 29.381 0.335 RESID 22 (E): H 6.765 6.765 8.336 -1.571 RESID 23 (A): N 124.106 124.106 122.973 1.133 RESID 23 (A): HA 3.768 3.768 3.998 -0.230 RESID 23 (A): CA 54.905 54.905 55.348 -0.443 RESID 23 (A): CB 17.803 17.803 18.548 -0.745 RESID 23 (A): H 7.461 7.461 8.004 -0.543 RESID 24 (L): N 118.772 118.772 119.066 -0.294 RESID 24 (L): HA 4.179 4.179 3.871 0.308 RESID 24 (L): CA 57.837 57.837 57.838 -0.001 RESID 24 (L): CB 41.204 41.204 41.616 -0.412 RESID 24 (L): H 7.989 7.989 8.558 -0.569 RESID 25 (A): N 121.590 121.590 122.651 -1.061 RESID 25 (A): HA 4.196 4.196 3.978 0.218 RESID 25 (A): CA 55.196 55.196 55.213 -0.017 RESID 25 (A): CB 17.897 17.897 18.387 -0.491 RESID 25 (A): H 7.472 7.472 8.489 -1.017 RESID 26 (V): N 118.603 118.603 116.685 1.918 RESID 26 (V): HA 3.270 3.270 3.661 -0.391 RESID 26 (V): CA 67.307 67.307 65.550 1.757 RESID 26 (V): CB 31.412 31.412 30.009 1.403 RESID 26 (V): H 7.633 7.633 8.118 -0.485 RESID 27 (Q): N 117.799 117.799 120.511 -2.712 RESID 27 (Q): HA 3.956 3.956 3.975 -0.019 RESID 27 (Q): CA 60.299 60.299 59.791 0.508 RESID 27 (Q): CB 29.820 29.820 28.343 1.477 RESID 27 (Q): H 8.000 8.000 8.323 -0.323 RESID 28 (E): N 118.775 118.775 120.059 -1.284 RESID 28 (E): HA 4.017 4.017 4.041 -0.024 RESID 28 (E): CA 59.575 59.575 59.228 0.347 RESID 28 (E): CB 29.610 29.610 29.539 0.071 RESID 28 (E): H 8.107 8.107 8.644 -0.537 RESID 29 (R): N 121.360 121.360 120.771 0.589 RESID 29 (R): HA 4.126 4.126 4.025 0.101 RESID 29 (R): CA 60.074 60.074 59.283 0.791 RESID 29 (R): CB 31.381 31.381 30.139 1.242 RESID 29 (R): H 8.084 8.084 8.285 -0.201 RESID 30 (L): N 120.289 120.289 119.238 1.051 RESID 30 (L): HA 4.335 4.335 4.219 0.116 RESID 30 (L): CA 57.672 57.672 57.937 -0.265 RESID 30 (L): CB 41.740 41.740 41.578 0.162 RESID 30 (L): H 8.379 8.379 8.651 -0.272 RESID 31 (K): N 122.554 122.554 117.359 5.195 RESID 31 (K): HA 4.053 4.053 4.088 -0.035 RESID 31 (K): CA 59.429 59.429 58.243 1.186 RESID 31 (K): CB 32.319 32.319 31.460 0.859 RESID 31 (K): H 8.280 8.280 7.441 0.839 RESID 32 (A): N 119.271 119.271 120.029 -0.758 RESID 32 (A): HA 4.378 4.378 4.222 0.156 RESID 32 (A): CA 52.576 52.576 52.919 -0.343 RESID 32 (A): CB 18.821 18.821 19.021 -0.200 RESID 32 (A): H 7.557 7.557 7.660 -0.103 RESID 33 (G): N 105.104 105.104 105.257 -0.153 RESID 33 (G): CA 44.745 44.745 44.533 0.211 RESID 33 (G): H 7.758 7.758 7.926 -0.168 RESID 34 (E): N 121.024 121.024 120.617 0.407 RESID 34 (E): HA 4.279 4.279 4.255 0.024 RESID 34 (E): CA 58.172 58.172 56.231 1.941 RESID 34 (E): CB 30.736 30.736 30.375 0.361 RESID 34 (E): H 7.871 7.871 7.693 0.178 RESID 35 (K): N 121.214 121.214 121.444 -0.230 RESID 35 (K): HA 4.265 4.265 4.233 0.032 RESID 35 (K): CA 56.317 56.317 56.744 -0.427 RESID 35 (K): CB 33.062 33.062 32.886 0.176 RESID 35 (K): H 8.776 8.776 8.506 0.270 RESID 36 (F): N 125.726 125.726 127.570 -1.844 RESID 36 (F): HA 3.643 3.643 4.191 -0.548 RESID 36 (F): CA 62.830 62.830 61.996 0.834 RESID 36 (F): CB 40.295 40.295 39.072 1.223 RESID 36 (F): H 8.972 8.972 8.938 0.034 RESID 37 (G): N 103.959 103.959 106.415 -2.456 RESID 37 (G): CA 47.345 47.345 47.012 0.333 RESID 37 (G): H 9.123 9.123 8.634 0.489 RESID 38 (K): N 120.432 120.432 122.653 -2.221 RESID 38 (K): HA 4.058 4.058 4.056 0.002 RESID 38 (K): CA 59.029 59.029 59.054 -0.025 RESID 38 (K): CB 32.655 32.655 32.309 0.345 RESID 38 (K): H 6.683 6.683 8.101 -1.418 RESID 39 (L): N 119.598 119.598 119.517 0.081 RESID 39 (L): HA 3.907 3.907 3.991 -0.084 RESID 39 (L): CA 57.614 57.614 57.413 0.201 RESID 39 (L): CB 41.744 41.744 40.438 1.306 RESID 39 (L): H 7.754 7.754 8.020 -0.266 RESID 40 (A): N 121.385 121.385 123.041 -1.656 RESID 40 (A): HA 3.772 3.772 3.965 -0.193 RESID 40 (A): CA 55.875 55.875 54.968 0.907 RESID 40 (A): CB 17.185 17.185 18.421 -1.236 RESID 40 (A): H 8.437 8.437 8.447 -0.010 RESID 41 (K): N 116.991 116.991 118.550 -1.559 RESID 41 (K): HA 3.922 3.922 4.071 -0.149 RESID 41 (K): CA 59.759 59.759 58.299 1.460 RESID 41 (K): CB 32.611 32.611 31.966 0.645 RESID 41 (K): H 7.681 7.681 8.371 -0.690 RESID 42 (E): N 117.121 117.121 118.778 -1.657 RESID 42 (E): HA 4.028 4.028 4.162 -0.134 RESID 42 (E): CA 59.060 59.060 58.648 0.412 RESID 42 (E): CB 31.495 31.495 30.004 1.491 RESID 42 (E): H 7.796 7.796 7.704 0.092 RESID 43 (L): N 112.754 112.754 117.844 -5.090 RESID 43 (L): HA 4.539 4.539 4.283 0.256 RESID 43 (L): CA 55.177 55.177 55.684 -0.507 RESID 43 (L): CB 45.062 45.062 43.128 1.934 RESID 43 (L): H 8.305 8.305 8.249 0.056 RESID 44 (S): N 110.514 110.514 113.469 -2.955 RESID 44 (S): HA 4.707 4.707 4.252 0.455 RESID 44 (S): CA 57.490 57.490 60.042 -2.552 RESID 44 (S): CB 65.461 65.461 63.243 2.218 RESID 44 (S): H 8.255 8.255 7.637 0.618 RESID 45 (I): N 120.438 120.438 117.956 2.482 RESID 45 (I): HA 4.419 4.419 4.103 0.316 RESID 45 (I): CA 61.859 61.859 61.306 0.553 RESID 45 (I): CB 37.129 37.129 38.210 -1.081 RESID 45 (I): H 9.238 9.238 8.513 0.725 RESID 46 (D): N 120.068 120.068 122.149 -2.081 RESID 46 (D): HA 4.378 4.378 4.663 -0.285 RESID 46 (D): CA 52.752 52.752 53.064 -0.312 RESID 46 (D): CB 40.416 40.416 40.623 -0.207 RESID 46 (D): H 7.488 7.488 7.670 -0.182 RESID 47 (G): N 114.910 114.910 113.558 1.352 RESID 47 (G): CA 47.318 47.318 47.004 0.314 RESID 47 (G): H 8.562 8.562 8.080 0.482 RESID 48 (G): N 106.725 106.725 109.965 -3.240 RESID 48 (G): CA 46.626 46.626 46.984 -0.358 RESID 48 (G): H 8.328 8.328 8.116 0.212 RESID 49 (S): N 110.646 110.646 118.243 -7.597 RESID 49 (S): HA 4.560 4.560 4.283 0.277 RESID 49 (S): CA 59.559 59.559 61.688 -2.129 RESID 49 (S): CB 65.469 65.469 63.232 2.237 RESID 49 (S): H 7.255 7.255 8.854 -1.599 RESID 50 (A): N 130.821 130.821 125.805 5.016 RESID 50 (A): HA 3.826 3.826 4.007 -0.181 RESID 50 (A): CA 56.870 56.870 55.134 1.736 RESID 50 (A): CB 19.385 19.385 18.070 1.315 RESID 50 (A): H 8.571 8.571 8.365 0.206 RESID 51 (K): N 110.700 110.700 117.856 -7.156 RESID 51 (K): HA 4.237 4.237 4.091 0.146 RESID 51 (K): CA 57.587 57.587 58.528 -0.941 RESID 51 (K): CB 32.118 32.118 32.305 -0.187 RESID 51 (K): H 7.761 7.761 8.586 -0.825 RESID 52 (R): N 120.280 120.280 117.667 2.613 RESID 52 (R): HA 4.787 4.787 4.309 0.478 RESID 52 (R): CA 54.202 54.202 55.933 -1.731 RESID 52 (R): CB 29.504 29.504 30.124 -0.620 RESID 52 (R): H 7.650 7.650 7.310 0.340 RESID 53 (D): N 117.809 117.809 118.237 -0.428 RESID 53 (D): HA 4.401 4.401 4.304 0.097 RESID 53 (D): CA 56.347 56.347 55.740 0.607 RESID 53 (D): CB 38.622 38.622 38.920 -0.298 RESID 53 (D): H 8.157 8.157 8.328 -0.171 RESID 54 (G): N 104.041 104.041 103.592 0.449 RESID 54 (G): CA 45.628 45.628 46.039 -0.411 RESID 54 (G): H 8.279 8.279 9.008 -0.729 RESID 55 (S): N 113.436 113.436 119.974 -6.538 RESID 55 (S): HA 4.578 4.578 4.406 0.172 RESID 55 (S): CA 59.851 59.851 58.624 1.227 RESID 55 (S): CB 64.102 64.102 61.753 2.349 RESID 55 (S): H 7.524 7.524 8.332 -0.808 RESID 56 (L): N 126.328 126.328 125.139 1.189 RESID 56 (L): HA 4.491 4.491 3.966 0.525 RESID 56 (L): CA 54.138 54.138 57.328 -3.190 RESID 56 (L): CB 43.260 43.260 42.093 1.167 RESID 56 (L): H 8.818 8.818 8.374 0.444 RESID 57 (G): N 107.077 107.077 103.824 3.253 RESID 57 (G): CA 45.195 45.195 44.786 0.409 RESID 57 (G): H 8.072 8.072 8.053 0.019 RESID 58 (Y): N 115.734 115.734 121.974 -6.240 RESID 58 (Y): HA 5.191 5.191 4.758 0.433 RESID 58 (Y): CA 57.850 57.850 58.055 -0.205 RESID 58 (Y): CB 40.674 40.674 39.035 1.639 RESID 58 (Y): H 8.348 8.348 8.468 -0.120 RESID 59 (F): N 118.174 118.174 119.221 -1.047 RESID 59 (F): HA 5.037 5.037 5.003 0.034 RESID 59 (F): CA 56.315 56.315 56.222 0.093 RESID 59 (F): CB 41.590 41.590 41.838 -0.248 RESID 59 (F): H 9.136 9.136 8.099 1.037 RESID 60 (G): N 106.839 106.839 108.547 -1.708 RESID 60 (G): CA 43.161 43.161 43.570 -0.409 RESID 60 (G): H 8.594 8.594 8.615 -0.021 RESID 61 (R): N 119.161 119.161 119.677 -0.516 RESID 61 (R): HA 4.003 4.003 4.326 -0.323 RESID 61 (R): CA 57.419 57.419 57.144 0.275 RESID 61 (R): CB 30.298 30.298 30.973 -0.675 RESID 61 (R): H 8.833 8.833 8.681 0.152 RESID 62 (G): N 112.714 112.714 112.917 -0.203 RESID 62 (G): CA 45.501 45.501 45.421 0.080 RESID 62 (G): H 10.418 10.418 10.156 0.262 RESID 63 (K): N 120.687 120.687 122.325 -1.638 RESID 63 (K): HA 4.386 4.386 4.130 0.256 RESID 63 (K): CA 57.120 57.120 58.105 -0.985 RESID 63 (K): CB 34.862 34.862 32.673 2.189 RESID 63 (K): H 7.706 7.706 7.954 -0.248 RESID 64 (M): N 117.704 117.704 118.026 -0.322 RESID 64 (M): HA 4.608 4.608 4.240 0.368 RESID 64 (M): CA 51.959 51.959 53.087 -1.128 RESID 64 (M): CB 33.012 33.012 32.641 0.371 RESID 64 (M): H 9.046 9.046 7.724 1.322 RESID 65 (V): N 113.540 113.540 117.905 -4.365 RESID 65 (V): HA 4.213 4.213 4.076 0.137 RESID 65 (V): CA 62.340 62.340 62.220 0.120 RESID 65 (V): CB 32.801 32.801 32.797 0.004 RESID 65 (V): H 8.043 8.043 8.185 -0.142 RESID 66 (K): N 124.592 124.592 126.358 -1.766 RESID 66 (K): HA 4.203 4.203 4.313 -0.110 RESID 66 (K): CA 61.422 61.422 60.980 0.443 RESID 66 (K): CB 30.433 30.433 29.557 0.876 RESID 66 (K): H 8.877 8.877 8.994 -0.117 RESID 67 (P): HA 4.451 4.451 4.242 0.209 RESID 67 (P): CA 66.049 66.049 66.068 -0.019 RESID 67 (P): CB 31.251 31.251 31.410 -0.159 RESID 68 (F): N 115.149 115.149 118.807 -3.658 RESID 68 (F): HA 3.687 3.687 4.015 -0.328 RESID 68 (F): CA 60.756 60.756 61.816 -1.060 RESID 68 (F): CB 40.182 40.182 38.922 1.260 RESID 68 (F): H 6.997 6.997 8.143 -1.146 RESID 69 (E): N 119.933 119.933 119.325 0.608 RESID 69 (E): HA 3.996 3.996 4.218 -0.222 RESID 69 (E): CA 60.964 60.964 60.082 0.882 RESID 69 (E): CB 30.925 30.925 29.531 1.394 RESID 69 (E): H 8.562 8.562 8.459 0.103 RESID 70 (D): N 116.956 116.956 120.017 -3.061 RESID 70 (D): HA 4.385 4.385 4.442 -0.057 RESID 70 (D): CA 57.173 57.173 57.431 -0.258 RESID 70 (D): CB 40.188 40.188 40.762 -0.574 RESID 70 (D): H 9.074 9.074 8.589 0.485 RESID 71 (A): N 117.745 117.745 122.196 -4.451 RESID 71 (A): HA 4.172 4.172 3.940 0.232 RESID 71 (A): CA 54.315 54.315 55.217 -0.902 RESID 71 (A): CB 20.502 20.502 18.370 2.132 RESID 71 (A): H 6.888 6.888 7.976 -1.088 RESID 72 (A): N 120.783 120.783 121.671 -0.888 RESID 72 (A): HA 3.746 3.746 3.844 -0.098 RESID 72 (A): CA 55.393 55.393 54.958 0.435 RESID 72 (A): CB 19.084 19.084 18.813 0.271 RESID 72 (A): H 8.860 8.860 8.061 0.799 RESID 73 (F): N 110.353 110.353 116.580 -6.227 RESID 73 (F): HA 4.021 4.021 4.156 -0.135 RESID 73 (F): CA 61.566 61.566 61.919 -0.353 RESID 73 (F): CB 38.327 38.327 38.839 -0.512 RESID 73 (F): H 8.275 8.275 8.393 -0.118 RESID 74 (R): N 116.189 116.189 119.030 -2.841 RESID 74 (R): HA 4.474 4.474 4.092 0.382 RESID 74 (R): CA 56.367 56.367 59.395 -3.029 RESID 74 (R): CB 31.700 31.700 30.588 1.112 RESID 74 (R): H 7.047 7.047 8.126 -1.079 RESID 75 (L): N 119.425 119.425 118.399 1.026 RESID 75 (L): HA 4.279 4.279 4.591 -0.312 RESID 75 (L): CA 55.001 55.001 53.419 1.582 RESID 75 (L): CB 43.145 43.145 40.528 2.617 RESID 75 (L): H 7.033 7.033 7.750 -0.717 RESID 76 (Q): N 121.205 121.205 120.528 0.677 RESID 76 (Q): HA 4.407 4.407 3.858 0.549 RESID 76 (Q): CA 54.459 54.459 59.106 -4.647 RESID 76 (Q): CB 29.620 29.620 28.311 1.309 RESID 76 (Q): H 9.087 9.087 7.702 1.385 RESID 77 (V): N 121.809 121.809 118.662 3.147 RESID 77 (V): HA 4.403 4.403 3.674 0.729 RESID 77 (V): CA 67.583 67.583 64.555 3.028 RESID 77 (V): CB 28.616 28.616 31.758 -3.142 RESID 77 (V): H 8.901 8.901 7.841 1.060 RESID 78 (G): N 117.559 117.559 106.773 10.786 RESID 78 (G): CA 45.133 45.133 44.324 0.809 RESID 78 (G): H 9.049 9.049 8.043 1.006 RESID 79 (E): N 122.304 122.304 120.855 1.449 RESID 79 (E): HA 4.267 4.267 4.323 -0.056 RESID 79 (E): CA 56.547 56.547 55.507 1.040 RESID 79 (E): CB 32.290 32.290 31.256 1.034 RESID 79 (E): H 8.093 8.093 7.649 0.444 RESID 80 (V): N 122.253 122.253 122.420 -0.167 RESID 80 (V): HA 5.046 5.046 4.284 0.762 RESID 80 (V): CA 60.322 60.322 62.722 -2.400 RESID 80 (V): CB 33.557 33.557 32.093 1.464 RESID 80 (V): H 8.133 8.133 8.299 -0.166 RESID 81 (S): N 125.484 125.484 124.097 1.387 RESID 81 (S): HA 4.346 4.346 4.385 -0.039 RESID 81 (S): CA 59.316 59.316 58.079 1.237 RESID 81 (S): CB 65.988 65.988 64.161 1.827 RESID 81 (S): H 9.927 9.927 8.737 1.190 RESID 82 (E): N 116.381 116.381 121.469 -5.088 RESID 82 (E): HA 4.623 4.623 4.362 0.261 RESID 82 (E): CA 55.651 55.651 55.608 0.043 RESID 82 (E): CB 28.330 28.330 28.749 -0.419 RESID 82 (E): H 7.986 7.986 8.604 -0.618 RESID 83 (P): HA 4.733 4.733 4.470 0.263 RESID 83 (P): CA 63.682 63.682 63.483 0.200 RESID 83 (P): CB 31.442 31.442 31.976 -0.534 RESID 84 (V): N 127.594 127.594 125.911 1.683 RESID 84 (V): HA 4.361 4.361 4.305 0.056 RESID 84 (V): CA 61.251 61.251 60.597 0.654 RESID 84 (V): CB 35.610 35.610 32.425 3.185 RESID 84 (V): H 9.630 9.630 9.186 0.444 RESID 85 (K): N 130.184 130.184 130.583 -0.399 RESID 85 (K): HA 4.280 4.280 3.803 0.477 RESID 85 (K): CA 56.161 56.161 56.424 -0.263 RESID 85 (K): CB 33.684 33.684 33.025 0.659 RESID 85 (K): H 8.827 8.827 8.860 -0.033 RESID 86 (S): N 125.071 125.071 121.747 3.324 RESID 86 (S): HA 4.925 4.925 4.768 0.157 RESID 86 (S): CA 56.939 56.939 56.923 0.016 RESID 86 (S): CB 67.836 67.836 66.312 1.524 RESID 86 (S): H 9.594 9.594 8.485 1.109 RESID 87 (E): N 118.510 118.510 119.206 -0.696 RESID 87 (E): HA 4.120 4.120 4.038 0.082 RESID 87 (E): CA 58.085 58.085 58.232 -0.147 RESID 87 (E): CB 29.380 29.380 29.206 0.174 RESID 87 (E): H 9.615 9.615 8.902 0.713 RESID 88 (F): N 118.385 118.385 119.760 -1.375 RESID 88 (F): HA 4.539 4.539 4.304 0.235 RESID 88 (F): CA 58.501 58.501 59.726 -1.225 RESID 88 (F): CB 40.159 40.159 39.996 0.163 RESID 88 (F): H 8.817 8.817 7.799 1.018 RESID 89 (G): N 107.269 107.269 104.285 2.984 RESID 89 (G): CA 45.088 45.088 44.721 0.367 RESID 89 (G): H 7.405 7.405 7.775 -0.370 RESID 90 (Y): N 119.181 119.181 121.423 -2.242 RESID 90 (Y): HA 5.080 5.080 5.495 -0.415 RESID 90 (Y): CA 57.336 57.336 57.578 -0.242 RESID 90 (Y): CB 41.829 41.829 40.388 1.441 RESID 90 (Y): H 9.119 9.119 8.456 0.663 RESID 91 (H): N 120.399 120.399 122.680 -2.281 RESID 91 (H): HA 5.557 5.557 5.751 -0.194 RESID 91 (H): CA 54.446 54.446 54.044 0.402 RESID 91 (H): CB 31.297 31.297 32.953 -1.657 RESID 91 (H): H 9.879 9.879 9.686 0.193 RESID 92 (V): N 122.606 122.606 122.838 -0.232 RESID 92 (V): HA 3.987 3.987 4.577 -0.590 RESID 92 (V): CA 63.928 63.928 61.678 2.250 RESID 92 (V): CB 33.222 33.222 33.324 -0.102 RESID 92 (V): H 9.102 9.102 9.225 -0.123 RESID 93 (I): N 128.087 128.087 128.367 -0.280 RESID 93 (I): HA 4.779 4.779 5.122 -0.343 RESID 93 (I): CA 60.936 60.936 60.012 0.924 RESID 93 (I): CB 41.772 41.772 40.922 0.850 RESID 93 (I): H 8.623 8.623 9.590 -0.967 RESID 94 (K): N 125.877 125.877 126.584 -0.707 RESID 94 (K): HA 5.311 5.311 4.865 0.446 RESID 94 (K): CA 54.233 54.233 53.352 0.881 RESID 94 (K): CB 36.488 36.488 36.254 0.234 RESID 94 (K): H 8.881 8.881 8.890 -0.009 RESID 95 (R): N 126.274 126.274 124.133 2.141 RESID 95 (R): HA 5.023 5.023 4.113 0.910 RESID 95 (R): CA 56.014 56.014 56.216 -0.202 RESID 95 (R): CB 29.757 29.757 30.762 -1.005 RESID 95 (R): H 7.955 7.955 8.491 -0.536 RESID 96 (L): N 129.551 129.551 127.496 2.055 RESID 96 (L): HA 4.587 4.587 4.479 0.108 RESID 96 (L): CA 54.521 54.521 53.686 0.835 RESID 96 (L): CB 44.384 44.384 44.813 -0.429 RESID 96 (L): H 9.017 9.017 8.694 0.323 N HA C CA CB H RESID 3 (M): ----- -0.071 ----- 0.243 -2.082 ----- RESID 4 (G): ----- ----- ----- 0.553 ----- ----- RESID 5 (S): ----- 0.035 ----- 0.044 0.511 ----- RESID 7 (A): ----- 0.170 ----- 0.521 2.041 ----- RESID 8 (D): -0.495 0.149 ----- -1.465 -0.250 -0.011 RESID 9 (K): 1.113 0.199 ----- 0.621 0.561 0.507 RESID 10 (I): -6.140 0.577 ----- 1.877 4.476 -0.078 RESID 11 (K): -6.224 0.560 ----- -2.262 2.325 -0.548 RESID 12 (C): -5.100 0.405 ----- 0.557 2.449 -2.139 RESID 13 (S): 1.131 -0.204 ----- -1.304 1.287 0.071 RESID 14 (H): -2.494 0.217 ----- 0.769 3.442 0.363 RESID 15 (I): 0.152 -0.649 ----- 2.058 0.847 -0.212 RESID 16 (L): -1.650 -0.095 ----- -0.747 1.126 -0.696 RESID 17 (V): -3.104 0.309 ----- -0.415 -1.130 -0.273 RESID 18 (K): -2.081 0.140 ----- 0.959 1.444 0.149 RESID 19 (K): -4.966 0.333 ----- -0.058 1.901 -0.108 RESID 20 (Q): 3.209 1.314 ----- -0.350 -0.222 0.122 RESID 21 (G): ----- ----- ----- 0.008 ----- ----- RESID 22 (E): -2.755 0.100 ----- -1.389 0.335 -1.571 RESID 23 (A): 1.133 -0.230 ----- -0.443 -0.745 -0.543 RESID 24 (L): -0.294 0.308 ----- -0.001 -0.412 -0.569 RESID 25 (A): -1.061 0.218 ----- -0.017 -0.491 -1.017 RESID 26 (V): 1.918 -0.391 ----- 1.757 1.403 -0.485 RESID 27 (Q): -2.712 -0.019 ----- 0.508 1.477 -0.323 RESID 28 (E): -1.284 -0.024 ----- 0.347 0.071 -0.537 RESID 29 (R): 0.589 0.101 ----- 0.791 1.242 -0.201 RESID 30 (L): 1.051 0.116 ----- -0.265 0.162 -0.272 RESID 31 (K): 5.195 -0.035 ----- 1.186 0.859 0.839 RESID 32 (A): -0.758 0.156 ----- -0.343 -0.200 -0.103 RESID 33 (G): -0.153 ----- ----- 0.211 ----- -0.168 RESID 34 (E): 0.407 0.024 ----- 1.941 0.361 0.178 RESID 35 (K): -0.230 0.032 ----- -0.427 0.176 0.270 RESID 36 (F): -1.844 -0.548 ----- 0.834 1.223 0.034 RESID 37 (G): -2.456 ----- ----- 0.333 ----- 0.489 RESID 38 (K): -2.221 0.002 ----- -0.025 0.345 -1.418 RESID 39 (L): 0.081 -0.084 ----- 0.201 1.306 -0.266 RESID 40 (A): -1.656 -0.193 ----- 0.907 -1.236 -0.010 RESID 41 (K): -1.559 -0.149 ----- 1.460 0.645 -0.690 RESID 42 (E): -1.657 -0.134 ----- 0.412 1.491 0.092 RESID 43 (L): -5.090 0.256 ----- -0.507 1.934 0.056 RESID 44 (S): -2.955 0.455 ----- -2.552 2.218 0.618 RESID 45 (I): 2.482 0.316 ----- 0.553 -1.081 0.725 RESID 46 (D): -2.081 -0.285 ----- -0.312 -0.207 -0.182 RESID 47 (G): 1.352 ----- ----- 0.314 ----- 0.482 RESID 48 (G): -3.240 ----- ----- -0.358 ----- 0.212 RESID 49 (S): -7.597 0.277 ----- -2.129 2.237 -1.599 RESID 50 (A): 5.016 -0.181 ----- 1.736 1.315 0.206 RESID 51 (K): -7.156 0.146 ----- -0.941 -0.187 -0.825 RESID 52 (R): 2.613 0.478 ----- -1.731 -0.620 0.340 RESID 53 (D): -0.428 0.097 ----- 0.607 -0.298 -0.171 RESID 54 (G): 0.449 ----- ----- -0.411 ----- -0.729 RESID 55 (S): -6.538 0.172 ----- 1.227 2.349 -0.808 RESID 56 (L): 1.189 0.525 ----- -3.190 1.167 0.444 RESID 57 (G): 3.253 ----- ----- 0.409 ----- 0.019 RESID 58 (Y): -6.240 0.433 ----- -0.205 1.639 -0.120 RESID 59 (F): -1.047 0.034 ----- 0.093 -0.248 1.037 RESID 60 (G): -1.708 ----- ----- -0.409 ----- -0.021 RESID 61 (R): -0.516 -0.323 ----- 0.275 -0.675 0.152 RESID 62 (G): -0.203 ----- ----- 0.080 ----- 0.262 RESID 63 (K): -1.638 0.256 ----- -0.985 2.189 -0.248 RESID 64 (M): -0.322 0.368 ----- -1.128 0.371 1.322 RESID 65 (V): -4.365 0.137 ----- 0.120 0.004 -0.142 RESID 66 (K): -1.766 -0.110 ----- 0.443 0.876 -0.117 RESID 67 (P): ----- 0.209 ----- -0.019 -0.159 ----- RESID 68 (F): -3.658 -0.328 ----- -1.060 1.260 -1.146 RESID 69 (E): 0.608 -0.222 ----- 0.882 1.394 0.103 RESID 70 (D): -3.061 -0.057 ----- -0.258 -0.574 0.485 RESID 71 (A): -4.451 0.232 ----- -0.902 2.132 -1.088 RESID 72 (A): -0.888 -0.098 ----- 0.435 0.271 0.799 RESID 73 (F): -6.227 -0.135 ----- -0.353 -0.512 -0.118 RESID 74 (R): -2.841 0.382 ----- -3.029 1.112 -1.079 RESID 75 (L): 1.026 -0.312 ----- 1.582 2.617 -0.717 RESID 76 (Q): 0.677 0.549 ----- -4.647 1.309 1.385 RESID 77 (V): 3.147 0.729 ----- 3.028 -3.142 1.060 RESID 78 (G): 10.786 ----- ----- 0.809 ----- 1.006 RESID 79 (E): 1.449 -0.056 ----- 1.040 1.034 0.444 RESID 80 (V): -0.167 0.762 ----- -2.400 1.464 -0.166 RESID 81 (S): 1.387 -0.039 ----- 1.237 1.827 1.190 RESID 82 (E): -5.088 0.261 ----- 0.043 -0.419 -0.618 RESID 83 (P): ----- 0.263 ----- 0.200 -0.534 ----- RESID 84 (V): 1.683 0.056 ----- 0.654 3.185 0.444 RESID 85 (K): -0.399 0.477 ----- -0.263 0.659 -0.033 RESID 86 (S): 3.324 0.157 ----- 0.016 1.524 1.109 RESID 87 (E): -0.696 0.082 ----- -0.147 0.174 0.713 RESID 88 (F): -1.375 0.235 ----- -1.225 0.163 1.018 RESID 89 (G): 2.984 ----- ----- 0.367 ----- -0.370 RESID 90 (Y): -2.242 -0.415 ----- -0.242 1.441 0.663 RESID 91 (H): -2.281 -0.194 ----- 0.402 -1.657 0.193 RESID 92 (V): -0.232 -0.590 ----- 2.250 -0.102 -0.123 RESID 93 (I): -0.280 -0.343 ----- 0.924 0.850 -0.967 RESID 94 (K): -0.707 0.446 ----- 0.881 0.234 -0.009 RESID 95 (R): 2.141 0.910 ----- -0.202 -1.005 -0.536 RESID 96 (L): 2.055 0.108 ----- 0.835 -0.429 0.323 DATA CS_STAT_INFO N RMS: 3.148 ppm Count: 86 Average Difference: 0.893 +/- 3.037 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 106 Average Difference: -0.141 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.197 ppm Count: 94 Average Difference: -0.020 +/- 1.204 ppm DATA CS_STAT_INFO CB RMS: 1.425 ppm Count: 82 Average Difference: -0.652 +/- 1.275 ppm DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 86 Average Difference: 0.049 +/- 0.680 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.470 4.470 4.525 -0.055 RESID 2 (P): CA 63.246 63.246 62.550 0.696 RESID 2 (P): CB 32.388 32.388 32.142 0.246 RESID 3 (M): HA 4.476 4.476 4.241 0.235 RESID 3 (M): CA 56.002 56.002 56.989 -0.987 RESID 3 (M): CB 32.025 32.025 32.803 -0.777 RESID 4 (G): CA 45.433 45.433 44.995 0.438 RESID 5 (S): HA 4.427 4.427 4.000 0.427 RESID 5 (S): CA 58.631 58.631 59.433 -0.802 RESID 5 (S): CB 64.117 64.117 62.299 1.818 RESID 7 (A): HA 4.425 4.425 4.173 0.252 RESID 7 (A): CA 52.645 52.645 53.647 -1.002 RESID 7 (A): CB 19.616 19.616 18.567 1.049 RESID 8 (D): N 119.103 119.103 118.549 0.554 RESID 8 (D): HA 4.621 4.621 4.440 0.181 RESID 8 (D): CA 55.170 55.170 56.614 -1.444 RESID 8 (D): CB 41.375 41.375 41.437 -0.062 RESID 8 (D): H 8.353 8.353 8.220 0.133 RESID 9 (K): N 117.781 117.781 118.319 -0.538 RESID 9 (K): HA 4.966 4.966 4.505 0.461 RESID 9 (K): CA 55.367 55.367 56.299 -0.932 RESID 9 (K): CB 36.080 36.080 33.643 2.437 RESID 9 (K): H 7.858 7.858 7.362 0.496 RESID 10 (I): N 114.675 114.675 119.399 -4.724 RESID 10 (I): HA 4.514 4.514 4.131 0.383 RESID 10 (I): CA 59.560 59.560 59.630 -0.070 RESID 10 (I): CB 42.395 42.395 38.165 4.230 RESID 10 (I): H 8.254 8.254 8.267 -0.013 RESID 11 (K): N 121.626 121.626 127.809 -6.183 RESID 11 (K): HA 4.791 4.791 4.749 0.042 RESID 11 (K): CA 53.911 53.911 56.183 -2.272 RESID 11 (K): CB 33.603 33.603 31.821 1.782 RESID 11 (K): H 7.974 7.974 8.762 -0.788 RESID 12 (C): N 118.054 118.054 123.253 -5.199 RESID 12 (C): HA 5.638 5.638 5.266 0.372 RESID 12 (C): CA 56.658 56.658 56.307 0.351 RESID 12 (C): CB 33.625 33.625 30.969 2.656 RESID 12 (C): H 7.256 7.256 9.344 -2.088 RESID 13 (S): N 117.042 117.042 115.985 1.057 RESID 13 (S): HA 5.625 5.625 5.699 -0.075 RESID 13 (S): CA 56.017 56.017 57.231 -1.214 RESID 13 (S): CB 66.920 66.920 66.346 0.574 RESID 13 (S): H 9.186 9.186 8.932 0.254 RESID 14 (H): N 119.162 119.162 121.271 -2.109 RESID 14 (H): HA 6.410 6.410 6.115 0.295 RESID 14 (H): CA 54.594 54.594 53.939 0.655 RESID 14 (H): CB 37.623 37.623 34.040 3.583 RESID 14 (H): H 9.902 9.902 9.382 0.520 RESID 15 (I): N 121.809 121.809 121.378 0.431 RESID 15 (I): HA 3.437 3.437 4.128 -0.691 RESID 15 (I): CA 61.876 61.876 59.738 2.138 RESID 15 (I): CB 41.793 41.793 41.492 0.300 RESID 15 (I): H 8.913 8.913 9.204 -0.291 RESID 16 (L): N 129.008 129.008 130.273 -1.265 RESID 16 (L): HA 5.018 5.018 4.879 0.139 RESID 16 (L): CA 52.663 52.663 54.027 -1.364 RESID 16 (L): CB 45.016 45.016 43.547 1.469 RESID 16 (L): H 7.632 7.632 8.396 -0.764 RESID 17 (V): N 117.991 117.991 122.346 -4.355 RESID 17 (V): HA 4.959 4.959 4.656 0.303 RESID 17 (V): CA 58.841 58.841 59.012 -0.171 RESID 17 (V): CB 34.789 34.789 34.655 0.134 RESID 17 (V): H 9.025 9.025 9.085 -0.060 RESID 18 (K): N 119.296 119.296 123.251 -3.955 RESID 18 (K): HA 4.401 4.401 4.156 0.245 RESID 18 (K): CA 59.373 59.373 59.448 -0.075 RESID 18 (K): CB 34.310 34.310 32.883 1.427 RESID 18 (K): H 8.781 8.781 8.802 -0.021 RESID 19 (K): N 114.107 114.107 117.958 -3.851 RESID 19 (K): HA 4.835 4.835 4.431 0.404 RESID 19 (K): CA 54.725 54.725 54.443 0.282 RESID 19 (K): CB 35.804 35.804 34.529 1.275 RESID 19 (K): H 8.023 8.023 7.786 0.237 RESID 20 (Q): N 125.662 125.662 123.051 2.611 RESID 20 (Q): HA 4.854 4.854 3.671 1.183 RESID 20 (Q): CA 59.435 59.435 59.373 0.062 RESID 20 (Q): CB 27.969 27.969 28.224 -0.255 RESID 20 (Q): H 8.795 8.795 8.689 0.106 RESID 21 (G): CA 46.997 46.997 46.954 0.043 RESID 22 (E): N 119.712 119.712 122.540 -2.828 RESID 22 (E): HA 4.115 4.115 3.954 0.161 RESID 22 (E): CA 58.122 58.122 58.938 -0.816 RESID 22 (E): CB 29.716 29.716 29.437 0.279 RESID 22 (E): H 6.765 6.765 7.636 -0.871 RESID 23 (A): N 124.106 124.106 123.601 0.505 RESID 23 (A): HA 3.768 3.768 3.946 -0.178 RESID 23 (A): CA 54.905 54.905 55.463 -0.558 RESID 23 (A): CB 17.803 17.803 18.375 -0.572 RESID 23 (A): H 7.461 7.461 8.010 -0.549 RESID 24 (L): N 118.772 118.772 119.027 -0.255 RESID 24 (L): HA 4.179 4.179 3.941 0.238 RESID 24 (L): CA 57.837 57.837 57.996 -0.159 RESID 24 (L): CB 41.204 41.204 40.797 0.407 RESID 24 (L): H 7.989 7.989 8.574 -0.585 RESID 25 (A): N 121.590 121.590 122.630 -1.040 RESID 25 (A): HA 4.196 4.196 3.944 0.252 RESID 25 (A): CA 55.196 55.196 55.297 -0.101 RESID 25 (A): CB 17.897 17.897 18.384 -0.487 RESID 25 (A): H 7.472 7.472 8.469 -0.997 RESID 26 (V): N 118.603 118.603 116.376 2.227 RESID 26 (V): HA 3.270 3.270 3.660 -0.390 RESID 26 (V): CA 67.307 67.307 65.524 1.783 RESID 26 (V): CB 31.412 31.412 30.043 1.369 RESID 26 (V): H 7.633 7.633 8.208 -0.575 RESID 27 (Q): N 117.799 117.799 120.245 -2.446 RESID 27 (Q): HA 3.956 3.956 3.980 -0.024 RESID 27 (Q): CA 60.299 60.299 59.652 0.647 RESID 27 (Q): CB 29.820 29.820 28.431 1.389 RESID 27 (Q): H 8.000 8.000 8.390 -0.390 RESID 28 (E): N 118.775 118.775 120.033 -1.258 RESID 28 (E): HA 4.017 4.017 4.053 -0.036 RESID 28 (E): CA 59.575 59.575 59.232 0.343 RESID 28 (E): CB 29.610 29.610 29.481 0.129 RESID 28 (E): H 8.107 8.107 8.713 -0.606 RESID 29 (R): N 121.360 121.360 120.159 1.201 RESID 29 (R): HA 4.126 4.126 4.040 0.086 RESID 29 (R): CA 60.074 60.074 59.214 0.860 RESID 29 (R): CB 31.381 31.381 30.313 1.068 RESID 29 (R): H 8.084 8.084 8.087 -0.003 RESID 30 (L): N 120.289 120.289 120.842 -0.553 RESID 30 (L): HA 4.335 4.335 4.251 0.084 RESID 30 (L): CA 57.672 57.672 57.726 -0.054 RESID 30 (L): CB 41.740 41.740 41.163 0.577 RESID 30 (L): H 8.379 8.379 8.854 -0.475 RESID 31 (K): N 122.554 122.554 118.697 3.857 RESID 31 (K): HA 4.053 4.053 4.098 -0.045 RESID 31 (K): CA 59.429 59.429 58.045 1.383 RESID 31 (K): CB 32.319 32.319 31.315 1.004 RESID 31 (K): H 8.280 8.280 7.561 0.719 RESID 32 (A): N 119.271 119.271 120.238 -0.967 RESID 32 (A): HA 4.378 4.378 4.319 0.059 RESID 32 (A): CA 52.576 52.576 52.480 0.096 RESID 32 (A): CB 18.821 18.821 19.169 -0.348 RESID 32 (A): H 7.557 7.557 8.295 -0.738 RESID 33 (G): N 105.104 105.104 106.248 -1.144 RESID 33 (G): CA 44.745 44.745 44.681 0.064 RESID 33 (G): H 7.758 7.758 8.312 -0.554 RESID 34 (E): N 121.024 121.024 120.779 0.245 RESID 34 (E): HA 4.279 4.279 4.212 0.067 RESID 34 (E): CA 58.172 58.172 56.889 1.283 RESID 34 (E): CB 30.736 30.736 30.412 0.324 RESID 34 (E): H 7.871 7.871 8.204 -0.333 RESID 35 (K): N 121.214 121.214 121.094 0.120 RESID 35 (K): HA 4.265 4.265 4.350 -0.085 RESID 35 (K): CA 56.317 56.317 56.394 -0.076 RESID 35 (K): CB 33.062 33.062 32.959 0.103 RESID 35 (K): H 8.776 8.776 8.492 0.284 RESID 36 (F): N 125.726 125.726 125.115 0.611 RESID 36 (F): HA 3.643 3.643 4.184 -0.541 RESID 36 (F): CA 62.830 62.830 62.153 0.677 RESID 36 (F): CB 40.295 40.295 39.007 1.288 RESID 36 (F): H 8.972 8.972 8.983 -0.011 RESID 37 (G): N 103.959 103.959 106.362 -2.403 RESID 37 (G): CA 47.345 47.345 46.914 0.431 RESID 37 (G): H 9.123 9.123 8.639 0.484 RESID 38 (K): N 120.432 120.432 122.946 -2.514 RESID 38 (K): HA 4.058 4.058 4.131 -0.073 RESID 38 (K): CA 59.029 59.029 59.148 -0.119 RESID 38 (K): CB 32.655 32.655 32.280 0.375 RESID 38 (K): H 6.683 6.683 7.955 -1.272 RESID 39 (L): N 119.598 119.598 119.088 0.510 RESID 39 (L): HA 3.907 3.907 4.059 -0.152 RESID 39 (L): CA 57.614 57.614 57.795 -0.181 RESID 39 (L): CB 41.744 41.744 40.632 1.112 RESID 39 (L): H 7.754 7.754 8.076 -0.322 RESID 40 (A): N 121.385 121.385 122.347 -0.962 RESID 40 (A): HA 3.772 3.772 3.738 0.034 RESID 40 (A): CA 55.875 55.875 55.427 0.448 RESID 40 (A): CB 17.185 17.185 18.019 -0.834 RESID 40 (A): H 8.437 8.437 8.416 0.021 RESID 41 (K): N 116.991 116.991 117.348 -0.357 RESID 41 (K): HA 3.922 3.922 4.016 -0.094 RESID 41 (K): CA 59.759 59.759 59.349 0.410 RESID 41 (K): CB 32.611 32.611 32.524 0.087 RESID 41 (K): H 7.681 7.681 8.211 -0.530 RESID 42 (E): N 117.121 117.121 117.020 0.101 RESID 42 (E): HA 4.028 4.028 4.138 -0.110 RESID 42 (E): CA 59.060 59.060 58.464 0.596 RESID 42 (E): CB 31.495 31.495 30.355 1.140 RESID 42 (E): H 7.796 7.796 7.954 -0.158 RESID 43 (L): N 112.754 112.754 117.044 -4.290 RESID 43 (L): HA 4.539 4.539 4.627 -0.088 RESID 43 (L): CA 55.177 55.177 54.794 0.383 RESID 43 (L): CB 45.062 45.062 44.437 0.625 RESID 43 (L): H 8.305 8.305 8.289 0.016 RESID 44 (S): N 110.514 110.514 116.588 -6.074 RESID 44 (S): HA 4.707 4.707 4.475 0.232 RESID 44 (S): CA 57.490 57.490 59.244 -1.754 RESID 44 (S): CB 65.461 65.461 63.816 1.645 RESID 44 (S): H 8.255 8.255 7.784 0.471 RESID 45 (I): N 120.438 120.438 114.750 5.688 RESID 45 (I): HA 4.419 4.419 4.386 0.033 RESID 45 (I): CA 61.859 61.859 60.190 1.669 RESID 45 (I): CB 37.129 37.129 38.661 -1.532 RESID 45 (I): H 9.238 9.238 8.225 1.013 RESID 46 (D): N 120.068 120.068 122.494 -2.426 RESID 46 (D): HA 4.378 4.378 4.675 -0.297 RESID 46 (D): CA 52.752 52.752 53.048 -0.297 RESID 46 (D): CB 40.416 40.416 40.736 -0.320 RESID 46 (D): H 7.488 7.488 7.717 -0.229 RESID 47 (G): N 114.910 114.910 114.543 0.367 RESID 47 (G): CA 47.318 47.318 47.218 0.100 RESID 47 (G): H 8.562 8.562 8.118 0.444 RESID 48 (G): N 106.725 106.725 109.713 -2.988 RESID 48 (G): CA 46.626 46.626 47.332 -0.706 RESID 48 (G): H 8.328 8.328 8.231 0.097 RESID 49 (S): N 110.646 110.646 118.035 -7.389 RESID 49 (S): HA 4.560 4.560 4.338 0.222 RESID 49 (S): CA 59.559 59.559 60.714 -1.155 RESID 49 (S): CB 65.469 65.469 62.921 2.548 RESID 49 (S): H 7.255 7.255 8.032 -0.777 RESID 50 (A): N 130.821 130.821 126.894 3.927 RESID 50 (A): HA 3.826 3.826 4.118 -0.292 RESID 50 (A): CA 56.870 56.870 54.801 2.069 RESID 50 (A): CB 19.385 19.385 18.271 1.114 RESID 50 (A): H 8.571 8.571 8.706 -0.135 RESID 51 (K): N 110.700 110.700 116.758 -6.058 RESID 51 (K): HA 4.237 4.237 4.046 0.191 RESID 51 (K): CA 57.587 57.587 58.952 -1.365 RESID 51 (K): CB 32.118 32.118 32.483 -0.365 RESID 51 (K): H 7.761 7.761 8.440 -0.679 RESID 52 (R): N 120.280 120.280 116.756 3.524 RESID 52 (R): HA 4.787 4.787 4.400 0.387 RESID 52 (R): CA 54.202 54.202 55.721 -1.519 RESID 52 (R): CB 29.504 29.504 30.311 -0.808 RESID 52 (R): H 7.650 7.650 7.698 -0.048 RESID 53 (D): N 117.809 117.809 118.490 -0.681 RESID 53 (D): HA 4.401 4.401 4.359 0.042 RESID 53 (D): CA 56.347 56.347 55.565 0.783 RESID 53 (D): CB 38.622 38.622 38.965 -0.343 RESID 53 (D): H 8.157 8.157 8.488 -0.331 RESID 54 (G): N 104.041 104.041 103.419 0.622 RESID 54 (G): CA 45.628 45.628 46.061 -0.433 RESID 54 (G): H 8.279 8.279 9.014 -0.735 RESID 55 (S): N 113.436 113.436 119.524 -6.088 RESID 55 (S): HA 4.578 4.578 4.406 0.172 RESID 55 (S): CA 59.851 59.851 58.563 1.288 RESID 55 (S): CB 64.102 64.102 61.795 2.307 RESID 55 (S): H 7.524 7.524 8.390 -0.866 RESID 56 (L): N 126.328 126.328 123.595 2.733 RESID 56 (L): HA 4.491 4.491 3.960 0.531 RESID 56 (L): CA 54.138 54.138 57.154 -3.015 RESID 56 (L): CB 43.260 43.260 41.896 1.364 RESID 56 (L): H 8.818 8.818 8.784 0.034 RESID 57 (G): N 107.077 107.077 103.974 3.103 RESID 57 (G): CA 45.195 45.195 44.701 0.494 RESID 57 (G): H 8.072 8.072 7.999 0.073 RESID 58 (Y): N 115.734 115.734 120.234 -4.500 RESID 58 (Y): HA 5.191 5.191 5.028 0.163 RESID 58 (Y): CA 57.850 57.850 55.552 2.298 RESID 58 (Y): CB 40.674 40.674 37.967 2.708 RESID 58 (Y): H 8.348 8.348 7.588 0.760 RESID 59 (F): N 118.174 118.174 119.720 -1.546 RESID 59 (F): HA 5.037 5.037 5.041 -0.004 RESID 59 (F): CA 56.315 56.315 55.941 0.374 RESID 59 (F): CB 41.590 41.590 41.864 -0.274 RESID 59 (F): H 9.136 9.136 8.214 0.922 RESID 60 (G): N 106.839 106.839 108.209 -1.370 RESID 60 (G): CA 43.161 43.161 43.487 -0.326 RESID 60 (G): H 8.594 8.594 8.459 0.135 RESID 61 (R): N 119.161 119.161 119.568 -0.407 RESID 61 (R): HA 4.003 4.003 4.480 -0.477 RESID 61 (R): CA 57.419 57.419 57.521 -0.102 RESID 61 (R): CB 30.298 30.298 30.841 -0.543 RESID 61 (R): H 8.833 8.833 8.663 0.170 RESID 62 (G): N 112.714 112.714 113.162 -0.448 RESID 62 (G): CA 45.501 45.501 45.491 0.010 RESID 62 (G): H 10.418 10.418 10.145 0.273 RESID 63 (K): N 120.687 120.687 120.335 0.352 RESID 63 (K): HA 4.386 4.386 4.120 0.266 RESID 63 (K): CA 57.120 57.120 58.174 -1.054 RESID 63 (K): CB 34.862 34.862 32.749 2.113 RESID 63 (K): H 7.706 7.706 7.958 -0.252 RESID 64 (M): N 117.704 117.704 117.175 0.529 RESID 64 (M): HA 4.608 4.608 4.367 0.241 RESID 64 (M): CA 51.959 51.959 52.659 -0.700 RESID 64 (M): CB 33.012 33.012 33.245 -0.233 RESID 64 (M): H 9.046 9.046 7.730 1.316 RESID 65 (V): N 113.540 113.540 117.228 -3.688 RESID 65 (V): HA 4.213 4.213 4.162 0.051 RESID 65 (V): CA 62.340 62.340 60.800 1.540 RESID 65 (V): CB 32.801 32.801 32.684 0.117 RESID 65 (V): H 8.043 8.043 7.974 0.069 RESID 66 (K): N 124.592 124.592 124.227 0.365 RESID 66 (K): HA 4.203 4.203 4.075 0.128 RESID 66 (K): CA 61.422 61.422 61.762 -0.340 RESID 66 (K): CB 30.433 30.433 30.275 0.158 RESID 66 (K): H 8.877 8.877 8.890 -0.013 RESID 67 (P): HA 4.451 4.451 4.182 0.269 RESID 67 (P): CA 66.049 66.049 66.069 -0.020 RESID 67 (P): CB 31.251 31.251 31.383 -0.132 RESID 68 (F): N 115.149 115.149 118.968 -3.819 RESID 68 (F): HA 3.687 3.687 3.995 -0.308 RESID 68 (F): CA 60.756 60.756 61.800 -1.044 RESID 68 (F): CB 40.182 40.182 38.910 1.272 RESID 68 (F): H 6.997 6.997 7.815 -0.818 RESID 69 (E): N 119.933 119.933 119.210 0.723 RESID 69 (E): HA 3.996 3.996 4.067 -0.071 RESID 69 (E): CA 60.964 60.964 59.894 1.070 RESID 69 (E): CB 30.925 30.925 29.573 1.352 RESID 69 (E): H 8.562 8.562 8.381 0.181 RESID 70 (D): N 116.956 116.956 120.476 -3.520 RESID 70 (D): HA 4.385 4.385 4.447 -0.062 RESID 70 (D): CA 57.173 57.173 57.561 -0.388 RESID 70 (D): CB 40.188 40.188 40.753 -0.565 RESID 70 (D): H 9.074 9.074 8.562 0.512 RESID 71 (A): N 117.745 117.745 121.565 -3.820 RESID 71 (A): HA 4.172 4.172 3.923 0.249 RESID 71 (A): CA 54.315 54.315 55.099 -0.784 RESID 71 (A): CB 20.502 20.502 18.438 2.064 RESID 71 (A): H 6.888 6.888 7.928 -1.040 RESID 72 (A): N 120.783 120.783 121.895 -1.112 RESID 72 (A): HA 3.746 3.746 3.825 -0.079 RESID 72 (A): CA 55.393 55.393 54.878 0.515 RESID 72 (A): CB 19.084 19.084 18.644 0.440 RESID 72 (A): H 8.860 8.860 7.921 0.939 RESID 73 (F): N 110.353 110.353 115.651 -5.298 RESID 73 (F): HA 4.021 4.021 4.252 -0.231 RESID 73 (F): CA 61.566 61.566 61.541 0.025 RESID 73 (F): CB 38.327 38.327 38.709 -0.382 RESID 73 (F): H 8.275 8.275 8.167 0.108 RESID 74 (R): N 116.189 116.189 119.328 -3.139 RESID 74 (R): HA 4.474 4.474 4.070 0.404 RESID 74 (R): CA 56.367 56.367 59.433 -3.066 RESID 74 (R): CB 31.700 31.700 30.391 1.309 RESID 74 (R): H 7.047 7.047 7.840 -0.793 RESID 75 (L): N 119.425 119.425 117.420 2.005 RESID 75 (L): HA 4.279 4.279 4.527 -0.248 RESID 75 (L): CA 55.001 55.001 54.085 0.916 RESID 75 (L): CB 43.145 43.145 40.838 2.307 RESID 75 (L): H 7.033 7.033 7.949 -0.916 RESID 76 (Q): N 121.205 121.205 120.672 0.533 RESID 76 (Q): HA 4.407 4.407 3.901 0.506 RESID 76 (Q): CA 54.459 54.459 59.224 -4.765 RESID 76 (Q): CB 29.620 29.620 28.301 1.319 RESID 76 (Q): H 9.087 9.087 7.721 1.366 RESID 77 (V): N 121.809 121.809 117.349 4.460 RESID 77 (V): HA 4.403 4.403 3.767 0.636 RESID 77 (V): CA 67.583 67.583 64.630 2.953 RESID 77 (V): CB 28.616 28.616 31.237 -2.621 RESID 77 (V): H 8.901 8.901 8.190 0.711 RESID 78 (G): N 117.559 117.559 106.629 10.930 RESID 78 (G): CA 45.133 45.133 44.615 0.518 RESID 78 (G): H 9.049 9.049 8.217 0.832 RESID 79 (E): N 122.304 122.304 120.163 2.141 RESID 79 (E): HA 4.267 4.267 4.526 -0.259 RESID 79 (E): CA 56.547 56.547 56.091 0.456 RESID 79 (E): CB 32.290 32.290 31.530 0.760 RESID 79 (E): H 8.093 8.093 7.749 0.344 RESID 80 (V): N 122.253 122.253 119.166 3.087 RESID 80 (V): HA 5.046 5.046 4.314 0.732 RESID 80 (V): CA 60.322 60.322 61.059 -0.737 RESID 80 (V): CB 33.557 33.557 32.146 1.411 RESID 80 (V): H 8.133 8.133 8.396 -0.263 RESID 81 (S): N 125.484 125.484 123.085 2.399 RESID 81 (S): HA 4.346 4.346 4.401 -0.055 RESID 81 (S): CA 59.316 59.316 58.147 1.169 RESID 81 (S): CB 65.988 65.988 63.559 2.429 RESID 81 (S): H 9.927 9.927 8.994 0.933 RESID 82 (E): N 116.381 116.381 121.465 -5.084 RESID 82 (E): HA 4.623 4.623 4.368 0.255 RESID 82 (E): CA 55.651 55.651 55.752 -0.101 RESID 82 (E): CB 28.330 28.330 28.717 -0.387 RESID 82 (E): H 7.986 7.986 8.600 -0.614 RESID 83 (P): HA 4.733 4.733 4.335 0.398 RESID 83 (P): CA 63.682 63.682 63.647 0.035 RESID 83 (P): CB 31.442 31.442 32.016 -0.574 RESID 84 (V): N 127.594 127.594 124.373 3.221 RESID 84 (V): HA 4.361 4.361 4.449 -0.088 RESID 84 (V): CA 61.251 61.251 60.807 0.444 RESID 84 (V): CB 35.610 35.610 35.158 0.452 RESID 84 (V): H 9.630 9.630 8.943 0.687 RESID 85 (K): N 130.184 130.184 129.147 1.037 RESID 85 (K): HA 4.280 4.280 5.115 -0.835 RESID 85 (K): CA 56.161 56.161 54.688 1.473 RESID 85 (K): CB 33.684 33.684 34.136 -0.452 RESID 85 (K): H 8.827 8.827 8.675 0.152 RESID 86 (S): N 125.071 125.071 122.195 2.876 RESID 86 (S): HA 4.925 4.925 4.659 0.266 RESID 86 (S): CA 56.939 56.939 56.334 0.605 RESID 86 (S): CB 67.836 67.836 65.815 2.021 RESID 86 (S): H 9.594 9.594 9.010 0.584 RESID 87 (E): N 118.510 118.510 119.388 -0.878 RESID 87 (E): HA 4.120 4.120 4.113 0.007 RESID 87 (E): CA 58.085 58.085 58.627 -0.542 RESID 87 (E): CB 29.380 29.380 29.442 -0.062 RESID 87 (E): H 9.615 9.615 8.572 1.043 RESID 88 (F): N 118.385 118.385 117.038 1.347 RESID 88 (F): HA 4.539 4.539 4.366 0.173 RESID 88 (F): CA 58.501 58.501 57.993 0.508 RESID 88 (F): CB 40.159 40.159 39.503 0.656 RESID 88 (F): H 8.817 8.817 7.405 1.412 RESID 89 (G): N 107.269 107.269 103.980 3.289 RESID 89 (G): CA 45.088 45.088 44.961 0.127 RESID 89 (G): H 7.405 7.405 7.811 -0.406 RESID 90 (Y): N 119.181 119.181 121.710 -2.529 RESID 90 (Y): HA 5.080 5.080 5.773 -0.693 RESID 90 (Y): CA 57.336 57.336 57.379 -0.043 RESID 90 (Y): CB 41.829 41.829 40.807 1.022 RESID 90 (Y): H 9.119 9.119 7.851 1.268 RESID 91 (H): N 120.399 120.399 121.133 -0.734 RESID 91 (H): HA 5.557 5.557 5.610 -0.053 RESID 91 (H): CA 54.446 54.446 54.120 0.326 RESID 91 (H): CB 31.297 31.297 33.909 -2.612 RESID 91 (H): H 9.879 9.879 9.734 0.145 RESID 92 (V): N 122.606 122.606 121.664 0.942 RESID 92 (V): HA 3.987 3.987 4.384 -0.397 RESID 92 (V): CA 63.928 63.928 61.721 2.207 RESID 92 (V): CB 33.222 33.222 33.945 -0.723 RESID 92 (V): H 9.102 9.102 9.207 -0.105 RESID 93 (I): N 128.087 128.087 127.586 0.501 RESID 93 (I): HA 4.779 4.779 5.210 -0.431 RESID 93 (I): CA 60.936 60.936 59.826 1.110 RESID 93 (I): CB 41.772 41.772 41.065 0.707 RESID 93 (I): H 8.623 8.623 9.584 -0.961 RESID 94 (K): N 125.877 125.877 126.815 -0.938 RESID 94 (K): HA 5.311 5.311 5.127 0.184 RESID 94 (K): CA 54.233 54.233 53.197 1.036 RESID 94 (K): CB 36.488 36.488 36.869 -0.381 RESID 94 (K): H 8.881 8.881 8.829 0.052 RESID 95 (R): N 126.274 126.274 124.079 2.195 RESID 95 (R): HA 5.023 5.023 4.347 0.676 RESID 95 (R): CA 56.014 56.014 56.699 -0.685 RESID 95 (R): CB 29.757 29.757 31.029 -1.272 RESID 95 (R): H 7.955 7.955 7.947 0.008 RESID 96 (L): N 129.551 129.551 128.144 1.407 RESID 96 (L): HA 4.587 4.587 4.505 0.082 RESID 96 (L): CA 54.521 54.521 53.664 0.857 RESID 96 (L): CB 44.384 44.384 45.229 -0.845 RESID 96 (L): H 9.017 9.017 8.127 0.890 N HA C CA CB H RESID 3 (M): ----- 0.235 ----- -0.987 -0.777 ----- RESID 4 (G): ----- ----- ----- 0.438 ----- ----- RESID 5 (S): ----- 0.427 ----- -0.802 1.818 ----- RESID 7 (A): ----- 0.252 ----- -1.002 1.049 ----- RESID 8 (D): 0.554 0.181 ----- -1.444 -0.062 0.133 RESID 9 (K): -0.538 0.461 ----- -0.932 2.437 0.496 RESID 10 (I): -4.724 0.383 ----- -0.070 4.230 -0.013 RESID 11 (K): -6.183 0.042 ----- -2.272 1.782 -0.788 RESID 12 (C): -5.199 0.372 ----- 0.351 2.656 -2.088 RESID 13 (S): 1.057 -0.075 ----- -1.214 0.574 0.254 RESID 14 (H): -2.109 0.295 ----- 0.655 3.583 0.520 RESID 15 (I): 0.431 -0.691 ----- 2.138 0.300 -0.291 RESID 16 (L): -1.265 0.139 ----- -1.364 1.469 -0.764 RESID 17 (V): -4.355 0.303 ----- -0.171 0.134 -0.060 RESID 18 (K): -3.955 0.245 ----- -0.075 1.427 -0.021 RESID 19 (K): -3.851 0.404 ----- 0.282 1.275 0.237 RESID 20 (Q): 2.611 1.183 ----- 0.062 -0.255 0.106 RESID 21 (G): ----- ----- ----- 0.043 ----- ----- RESID 22 (E): -2.828 0.161 ----- -0.816 0.279 -0.871 RESID 23 (A): 0.505 -0.178 ----- -0.558 -0.572 -0.549 RESID 24 (L): -0.255 0.238 ----- -0.159 0.407 -0.585 RESID 25 (A): -1.040 0.252 ----- -0.101 -0.487 -0.997 RESID 26 (V): 2.227 -0.390 ----- 1.783 1.369 -0.575 RESID 27 (Q): -2.446 -0.024 ----- 0.647 1.389 -0.390 RESID 28 (E): -1.258 -0.036 ----- 0.343 0.129 -0.606 RESID 29 (R): 1.201 0.086 ----- 0.860 1.068 -0.003 RESID 30 (L): -0.553 0.084 ----- -0.054 0.577 -0.475 RESID 31 (K): 3.857 -0.045 ----- 1.383 1.004 0.719 RESID 32 (A): -0.967 0.059 ----- 0.096 -0.348 -0.738 RESID 33 (G): -1.144 ----- ----- 0.064 ----- -0.554 RESID 34 (E): 0.245 0.067 ----- 1.283 0.324 -0.333 RESID 35 (K): 0.120 -0.085 ----- -0.076 0.103 0.284 RESID 36 (F): 0.611 -0.541 ----- 0.677 1.288 -0.011 RESID 37 (G): -2.403 ----- ----- 0.431 ----- 0.484 RESID 38 (K): -2.514 -0.073 ----- -0.119 0.375 -1.272 RESID 39 (L): 0.510 -0.152 ----- -0.181 1.112 -0.322 RESID 40 (A): -0.962 0.034 ----- 0.448 -0.834 0.021 RESID 41 (K): -0.357 -0.094 ----- 0.410 0.087 -0.530 RESID 42 (E): 0.101 -0.110 ----- 0.596 1.140 -0.158 RESID 43 (L): -4.290 -0.088 ----- 0.383 0.625 0.016 RESID 44 (S): -6.074 0.232 ----- -1.754 1.645 0.471 RESID 45 (I): 5.688 0.033 ----- 1.669 -1.532 1.013 RESID 46 (D): -2.426 -0.297 ----- -0.297 -0.320 -0.229 RESID 47 (G): 0.367 ----- ----- 0.100 ----- 0.444 RESID 48 (G): -2.988 ----- ----- -0.706 ----- 0.097 RESID 49 (S): -7.389 0.222 ----- -1.155 2.548 -0.777 RESID 50 (A): 3.927 -0.292 ----- 2.069 1.114 -0.135 RESID 51 (K): -6.058 0.191 ----- -1.365 -0.365 -0.679 RESID 52 (R): 3.524 0.387 ----- -1.519 -0.808 -0.048 RESID 53 (D): -0.681 0.042 ----- 0.783 -0.343 -0.331 RESID 54 (G): 0.622 ----- ----- -0.433 ----- -0.735 RESID 55 (S): -6.088 0.172 ----- 1.288 2.307 -0.866 RESID 56 (L): 2.733 0.531 ----- -3.015 1.364 0.034 RESID 57 (G): 3.103 ----- ----- 0.494 ----- 0.073 RESID 58 (Y): -4.500 0.163 ----- 2.298 2.708 0.760 RESID 59 (F): -1.546 -0.004 ----- 0.374 -0.274 0.922 RESID 60 (G): -1.370 ----- ----- -0.326 ----- 0.135 RESID 61 (R): -0.407 -0.477 ----- -0.102 -0.543 0.170 RESID 62 (G): -0.448 ----- ----- 0.010 ----- 0.273 RESID 63 (K): 0.352 0.266 ----- -1.054 2.113 -0.252 RESID 64 (M): 0.529 0.241 ----- -0.700 -0.233 1.316 RESID 65 (V): -3.688 0.051 ----- 1.540 0.117 0.069 RESID 66 (K): 0.365 0.128 ----- -0.340 0.158 -0.013 RESID 67 (P): ----- 0.269 ----- -0.020 -0.132 ----- RESID 68 (F): -3.819 -0.308 ----- -1.044 1.272 -0.818 RESID 69 (E): 0.723 -0.071 ----- 1.070 1.352 0.181 RESID 70 (D): -3.520 -0.062 ----- -0.388 -0.565 0.512 RESID 71 (A): -3.820 0.249 ----- -0.784 2.064 -1.040 RESID 72 (A): -1.112 -0.079 ----- 0.515 0.440 0.939 RESID 73 (F): -5.298 -0.231 ----- 0.025 -0.382 0.108 RESID 74 (R): -3.139 0.404 ----- -3.066 1.309 -0.793 RESID 75 (L): 2.005 -0.248 ----- 0.916 2.307 -0.916 RESID 76 (Q): 0.533 0.506 ----- -4.765 1.319 1.366 RESID 77 (V): 4.460 0.636 ----- 2.953 -2.621 0.711 RESID 78 (G): 10.930 ----- ----- 0.518 ----- 0.832 RESID 79 (E): 2.141 -0.259 ----- 0.456 0.760 0.344 RESID 80 (V): 3.087 0.732 ----- -0.737 1.411 -0.263 RESID 81 (S): 2.399 -0.055 ----- 1.169 2.429 0.933 RESID 82 (E): -5.084 0.255 ----- -0.101 -0.387 -0.614 RESID 83 (P): ----- 0.398 ----- 0.035 -0.574 ----- RESID 84 (V): 3.221 -0.088 ----- 0.444 0.452 0.687 RESID 85 (K): 1.037 -0.835 ----- 1.473 -0.452 0.152 RESID 86 (S): 2.876 0.266 ----- 0.605 2.021 0.584 RESID 87 (E): -0.878 0.007 ----- -0.542 -0.062 1.043 RESID 88 (F): 1.347 0.173 ----- 0.508 0.656 1.412 RESID 89 (G): 3.289 ----- ----- 0.127 ----- -0.406 RESID 90 (Y): -2.529 -0.693 ----- -0.043 1.022 1.268 RESID 91 (H): -0.734 -0.053 ----- 0.326 -2.612 0.145 RESID 92 (V): 0.942 -0.397 ----- 2.207 -0.723 -0.105 RESID 93 (I): 0.501 -0.431 ----- 1.110 0.707 -0.961 RESID 94 (K): -0.938 0.184 ----- 1.036 -0.381 0.052 RESID 95 (R): 2.195 0.676 ----- -0.685 -1.272 0.008 RESID 96 (L): 1.407 0.082 ----- 0.857 -0.845 0.890 DATA CS_STAT_INFO N RMS: 3.128 ppm Count: 86 Average Difference: 0.574 +/- 3.093 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 106 Average Difference: -0.123 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.164 ppm Count: 94 Average Difference: -0.039 +/- 1.170 ppm DATA CS_STAT_INFO CB RMS: 1.369 ppm Count: 82 Average Difference: -0.599 +/- 1.238 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 86 Average Difference: 0.020 +/- 0.662 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.470 4.470 4.528 -0.058 RESID 2 (P): CA 63.246 63.246 62.277 0.969 RESID 2 (P): CB 32.388 32.388 32.283 0.105 RESID 3 (M): HA 4.476 4.476 4.249 0.227 RESID 3 (M): CA 56.002 56.002 56.820 -0.818 RESID 3 (M): CB 32.025 32.025 31.624 0.401 RESID 4 (G): CA 45.433 45.433 44.664 0.769 RESID 5 (S): HA 4.427 4.427 2.375 2.052 RESID 5 (S): CA 58.631 58.631 58.899 -0.268 RESID 5 (S): CB 64.117 64.117 63.062 1.055 RESID 7 (A): HA 4.425 4.425 4.101 0.324 RESID 7 (A): CA 52.645 52.645 54.648 -2.003 RESID 7 (A): CB 19.616 19.616 18.454 1.161 RESID 8 (D): N 119.103 119.103 114.851 4.252 RESID 8 (D): HA 4.621 4.621 4.495 0.126 RESID 8 (D): CA 55.170 55.170 55.017 0.153 RESID 8 (D): CB 41.375 41.375 40.232 1.143 RESID 8 (D): H 8.353 8.353 8.562 -0.209 RESID 9 (K): N 117.781 117.781 118.002 -0.221 RESID 9 (K): HA 4.966 4.966 4.619 0.347 RESID 9 (K): CA 55.367 55.367 54.685 0.682 RESID 9 (K): CB 36.080 36.080 35.792 0.288 RESID 9 (K): H 7.858 7.858 7.299 0.559 RESID 10 (I): N 114.675 114.675 121.587 -6.912 RESID 10 (I): HA 4.514 4.514 4.001 0.513 RESID 10 (I): CA 59.560 59.560 60.004 -0.444 RESID 10 (I): CB 42.395 42.395 38.556 3.840 RESID 10 (I): H 8.254 8.254 8.614 -0.360 RESID 11 (K): N 121.626 121.626 128.113 -6.487 RESID 11 (K): HA 4.791 4.791 4.506 0.285 RESID 11 (K): CA 53.911 53.911 56.255 -2.344 RESID 11 (K): CB 33.603 33.603 31.864 1.739 RESID 11 (K): H 7.974 7.974 8.661 -0.687 RESID 12 (C): N 118.054 118.054 123.582 -5.528 RESID 12 (C): HA 5.638 5.638 5.242 0.396 RESID 12 (C): CA 56.658 56.658 56.664 -0.006 RESID 12 (C): CB 33.625 33.625 31.659 1.966 RESID 12 (C): H 7.256 7.256 9.182 -1.926 RESID 13 (S): N 117.042 117.042 117.096 -0.054 RESID 13 (S): HA 5.625 5.625 5.437 0.188 RESID 13 (S): CA 56.017 56.017 57.167 -1.150 RESID 13 (S): CB 66.920 66.920 64.800 2.120 RESID 13 (S): H 9.186 9.186 8.967 0.219 RESID 14 (H): N 119.162 119.162 122.958 -3.796 RESID 14 (H): HA 6.410 6.410 6.305 0.105 RESID 14 (H): CA 54.594 54.594 54.088 0.506 RESID 14 (H): CB 37.623 37.623 34.084 3.539 RESID 14 (H): H 9.902 9.902 9.651 0.251 RESID 15 (I): N 121.809 121.809 123.396 -1.587 RESID 15 (I): HA 3.437 3.437 4.008 -0.571 RESID 15 (I): CA 61.876 61.876 59.815 2.061 RESID 15 (I): CB 41.793 41.793 41.694 0.099 RESID 15 (I): H 8.913 8.913 9.323 -0.410 RESID 16 (L): N 129.008 129.008 129.951 -0.943 RESID 16 (L): HA 5.018 5.018 5.018 0.000 RESID 16 (L): CA 52.663 52.663 53.624 -0.961 RESID 16 (L): CB 45.016 45.016 43.455 1.561 RESID 16 (L): H 7.632 7.632 8.083 -0.451 RESID 17 (V): N 117.991 117.991 120.071 -2.080 RESID 17 (V): HA 4.959 4.959 4.630 0.329 RESID 17 (V): CA 58.841 58.841 59.520 -0.679 RESID 17 (V): CB 34.789 34.789 35.152 -0.363 RESID 17 (V): H 9.025 9.025 9.215 -0.190 RESID 18 (K): N 119.296 119.296 120.923 -1.627 RESID 18 (K): HA 4.401 4.401 4.167 0.234 RESID 18 (K): CA 59.373 59.373 59.249 0.124 RESID 18 (K): CB 34.310 34.310 32.924 1.386 RESID 18 (K): H 8.781 8.781 8.449 0.332 RESID 19 (K): N 114.107 114.107 117.658 -3.551 RESID 19 (K): HA 4.835 4.835 4.476 0.359 RESID 19 (K): CA 54.725 54.725 54.537 0.188 RESID 19 (K): CB 35.804 35.804 34.694 1.110 RESID 19 (K): H 8.023 8.023 8.054 -0.031 RESID 20 (Q): N 125.662 125.662 123.097 2.565 RESID 20 (Q): HA 4.854 4.854 3.453 1.401 RESID 20 (Q): CA 59.435 59.435 59.394 0.041 RESID 20 (Q): CB 27.969 27.969 28.051 -0.082 RESID 20 (Q): H 8.795 8.795 8.580 0.215 RESID 21 (G): CA 46.997 46.997 46.681 0.316 RESID 22 (E): N 119.712 119.712 122.457 -2.745 RESID 22 (E): HA 4.115 4.115 4.001 0.114 RESID 22 (E): CA 58.122 58.122 59.495 -1.373 RESID 22 (E): CB 29.716 29.716 29.372 0.344 RESID 22 (E): H 6.765 6.765 8.333 -1.568 RESID 23 (A): N 124.106 124.106 122.615 1.491 RESID 23 (A): HA 3.768 3.768 3.999 -0.231 RESID 23 (A): CA 54.905 54.905 55.282 -0.377 RESID 23 (A): CB 17.803 17.803 18.516 -0.713 RESID 23 (A): H 7.461 7.461 7.973 -0.512 RESID 24 (L): N 118.772 118.772 119.491 -0.719 RESID 24 (L): HA 4.179 4.179 3.912 0.267 RESID 24 (L): CA 57.837 57.837 57.749 0.088 RESID 24 (L): CB 41.204 41.204 41.576 -0.372 RESID 24 (L): H 7.989 7.989 8.292 -0.303 RESID 25 (A): N 121.590 121.590 122.294 -0.704 RESID 25 (A): HA 4.196 4.196 4.033 0.163 RESID 25 (A): CA 55.196 55.196 55.100 0.096 RESID 25 (A): CB 17.897 17.897 18.474 -0.577 RESID 25 (A): H 7.472 7.472 8.451 -0.979 RESID 26 (V): N 118.603 118.603 115.450 3.153 RESID 26 (V): HA 3.270 3.270 3.527 -0.257 RESID 26 (V): CA 67.307 67.307 66.304 1.003 RESID 26 (V): CB 31.412 31.412 31.181 0.231 RESID 26 (V): H 7.633 7.633 7.949 -0.316 RESID 27 (Q): N 117.799 117.799 120.729 -2.930 RESID 27 (Q): HA 3.956 3.956 3.907 0.049 RESID 27 (Q): CA 60.299 60.299 59.799 0.500 RESID 27 (Q): CB 29.820 29.820 28.711 1.109 RESID 27 (Q): H 8.000 8.000 8.325 -0.325 RESID 28 (E): N 118.775 118.775 119.143 -0.368 RESID 28 (E): HA 4.017 4.017 3.981 0.036 RESID 28 (E): CA 59.575 59.575 59.038 0.537 RESID 28 (E): CB 29.610 29.610 29.558 0.052 RESID 28 (E): H 8.107 8.107 8.561 -0.454 RESID 29 (R): N 121.360 121.360 120.430 0.930 RESID 29 (R): HA 4.126 4.126 4.082 0.044 RESID 29 (R): CA 60.074 60.074 58.638 1.436 RESID 29 (R): CB 31.381 31.381 29.632 1.749 RESID 29 (R): H 8.084 8.084 8.022 0.062 RESID 30 (L): N 120.289 120.289 119.517 0.772 RESID 30 (L): HA 4.335 4.335 4.426 -0.091 RESID 30 (L): CA 57.672 57.672 57.978 -0.306 RESID 30 (L): CB 41.740 41.740 41.300 0.440 RESID 30 (L): H 8.379 8.379 8.779 -0.400 RESID 31 (K): N 122.554 122.554 118.335 4.219 RESID 31 (K): HA 4.053 4.053 4.160 -0.107 RESID 31 (K): CA 59.429 59.429 57.760 1.669 RESID 31 (K): CB 32.319 32.319 31.084 1.235 RESID 31 (K): H 8.280 8.280 7.784 0.496 RESID 32 (A): N 119.271 119.271 120.611 -1.340 RESID 32 (A): HA 4.378 4.378 4.332 0.046 RESID 32 (A): CA 52.576 52.576 52.261 0.315 RESID 32 (A): CB 18.821 18.821 19.029 -0.208 RESID 32 (A): H 7.557 7.557 7.909 -0.352 RESID 33 (G): N 105.104 105.104 106.408 -1.304 RESID 33 (G): CA 44.745 44.745 44.850 -0.105 RESID 33 (G): H 7.758 7.758 8.094 -0.336 RESID 34 (E): N 121.024 121.024 120.680 0.344 RESID 34 (E): HA 4.279 4.279 4.453 -0.174 RESID 34 (E): CA 58.172 58.172 55.455 2.717 RESID 34 (E): CB 30.736 30.736 30.928 -0.192 RESID 34 (E): H 7.871 7.871 7.588 0.283 RESID 35 (K): N 121.214 121.214 120.835 0.379 RESID 35 (K): HA 4.265 4.265 4.310 -0.045 RESID 35 (K): CA 56.317 56.317 56.790 -0.473 RESID 35 (K): CB 33.062 33.062 33.164 -0.102 RESID 35 (K): H 8.776 8.776 8.613 0.163 RESID 36 (F): N 125.726 125.726 125.431 0.295 RESID 36 (F): HA 3.643 3.643 4.194 -0.551 RESID 36 (F): CA 62.830 62.830 62.157 0.673 RESID 36 (F): CB 40.295 40.295 39.078 1.217 RESID 36 (F): H 8.972 8.972 8.946 0.026 RESID 37 (G): N 103.959 103.959 105.494 -1.535 RESID 37 (G): CA 47.345 47.345 47.148 0.197 RESID 37 (G): H 9.123 9.123 8.847 0.276 RESID 38 (K): N 120.432 120.432 121.655 -1.223 RESID 38 (K): HA 4.058 4.058 4.038 0.020 RESID 38 (K): CA 59.029 59.029 59.057 -0.028 RESID 38 (K): CB 32.655 32.655 32.212 0.443 RESID 38 (K): H 6.683 6.683 7.709 -1.026 RESID 39 (L): N 119.598 119.598 119.180 0.418 RESID 39 (L): HA 3.907 3.907 4.089 -0.182 RESID 39 (L): CA 57.614 57.614 57.668 -0.054 RESID 39 (L): CB 41.744 41.744 40.539 1.205 RESID 39 (L): H 7.754 7.754 8.011 -0.257 RESID 40 (A): N 121.385 121.385 123.152 -1.767 RESID 40 (A): HA 3.772 3.772 3.998 -0.226 RESID 40 (A): CA 55.875 55.875 54.932 0.943 RESID 40 (A): CB 17.185 17.185 18.471 -1.286 RESID 40 (A): H 8.437 8.437 8.453 -0.016 RESID 41 (K): N 116.991 116.991 119.126 -2.135 RESID 41 (K): HA 3.922 3.922 4.023 -0.101 RESID 41 (K): CA 59.759 59.759 59.160 0.598 RESID 41 (K): CB 32.611 32.611 32.503 0.108 RESID 41 (K): H 7.681 7.681 8.538 -0.857 RESID 42 (E): N 117.121 117.121 118.208 -1.087 RESID 42 (E): HA 4.028 4.028 4.108 -0.080 RESID 42 (E): CA 59.060 59.060 58.980 0.080 RESID 42 (E): CB 31.495 31.495 30.300 1.195 RESID 42 (E): H 7.796 7.796 8.035 -0.239 RESID 43 (L): N 112.754 112.754 113.436 -0.682 RESID 43 (L): HA 4.539 4.539 4.648 -0.109 RESID 43 (L): CA 55.177 55.177 54.856 0.321 RESID 43 (L): CB 45.062 45.062 43.148 1.914 RESID 43 (L): H 8.305 8.305 7.960 0.345 RESID 44 (S): N 110.514 110.514 116.765 -6.251 RESID 44 (S): HA 4.707 4.707 4.537 0.170 RESID 44 (S): CA 57.490 57.490 59.783 -2.293 RESID 44 (S): CB 65.461 65.461 63.761 1.700 RESID 44 (S): H 8.255 8.255 7.464 0.791 RESID 45 (I): N 120.438 120.438 116.340 4.098 RESID 45 (I): HA 4.419 4.419 4.183 0.236 RESID 45 (I): CA 61.859 61.859 61.270 0.589 RESID 45 (I): CB 37.129 37.129 38.297 -1.167 RESID 45 (I): H 9.238 9.238 8.624 0.614 RESID 46 (D): N 120.068 120.068 121.678 -1.610 RESID 46 (D): HA 4.378 4.378 4.684 -0.306 RESID 46 (D): CA 52.752 52.752 53.043 -0.291 RESID 46 (D): CB 40.416 40.416 41.783 -1.367 RESID 46 (D): H 7.488 7.488 7.474 0.014 RESID 47 (G): N 114.910 114.910 114.639 0.271 RESID 47 (G): CA 47.318 47.318 46.843 0.475 RESID 47 (G): H 8.562 8.562 8.716 -0.153 RESID 48 (G): N 106.725 106.725 109.300 -2.575 RESID 48 (G): CA 46.626 46.626 47.243 -0.618 RESID 48 (G): H 8.328 8.328 9.210 -0.882 RESID 49 (S): N 110.646 110.646 118.136 -7.490 RESID 49 (S): HA 4.560 4.560 4.306 0.254 RESID 49 (S): CA 59.559 59.559 61.982 -2.423 RESID 49 (S): CB 65.469 65.469 63.064 2.405 RESID 49 (S): H 7.255 7.255 8.096 -0.841 RESID 50 (A): N 130.821 130.821 126.005 4.816 RESID 50 (A): HA 3.826 3.826 4.176 -0.350 RESID 50 (A): CA 56.870 56.870 55.040 1.830 RESID 50 (A): CB 19.385 19.385 18.483 0.902 RESID 50 (A): H 8.571 8.571 7.510 1.061 RESID 51 (K): N 110.700 110.700 117.673 -6.973 RESID 51 (K): HA 4.237 4.237 4.123 0.114 RESID 51 (K): CA 57.587 57.587 58.690 -1.103 RESID 51 (K): CB 32.118 32.118 32.403 -0.285 RESID 51 (K): H 7.761 7.761 8.604 -0.843 RESID 52 (R): N 120.280 120.280 117.027 3.253 RESID 52 (R): HA 4.787 4.787 4.495 0.292 RESID 52 (R): CA 54.202 54.202 54.081 0.121 RESID 52 (R): CB 29.504 29.504 30.036 -0.532 RESID 52 (R): H 7.650 7.650 8.605 -0.955 RESID 53 (D): N 117.809 117.809 116.163 1.646 RESID 53 (D): HA 4.401 4.401 4.386 0.015 RESID 53 (D): CA 56.347 56.347 55.192 1.155 RESID 53 (D): CB 38.622 38.622 38.681 -0.059 RESID 53 (D): H 8.157 8.157 7.588 0.569 RESID 54 (G): N 104.041 104.041 106.087 -2.046 RESID 54 (G): CA 45.628 45.628 46.389 -0.762 RESID 54 (G): H 8.279 8.279 9.067 -0.788 RESID 55 (S): N 113.436 113.436 120.905 -7.469 RESID 55 (S): HA 4.578 4.578 4.281 0.297 RESID 55 (S): CA 59.851 59.851 58.887 0.964 RESID 55 (S): CB 64.102 64.102 61.996 2.106 RESID 55 (S): H 7.524 7.524 8.118 -0.594 RESID 56 (L): N 126.328 126.328 124.901 1.427 RESID 56 (L): HA 4.491 4.491 3.969 0.522 RESID 56 (L): CA 54.138 54.138 57.052 -2.914 RESID 56 (L): CB 43.260 43.260 41.947 1.313 RESID 56 (L): H 8.818 8.818 8.498 0.320 RESID 57 (G): N 107.077 107.077 103.753 3.324 RESID 57 (G): CA 45.195 45.195 44.468 0.727 RESID 57 (G): H 8.072 8.072 7.868 0.204 RESID 58 (Y): N 115.734 115.734 121.662 -5.928 RESID 58 (Y): HA 5.191 5.191 4.764 0.427 RESID 58 (Y): CA 57.850 57.850 58.106 -0.256 RESID 58 (Y): CB 40.674 40.674 38.633 2.041 RESID 58 (Y): H 8.348 8.348 8.363 -0.015 RESID 59 (F): N 118.174 118.174 118.687 -0.513 RESID 59 (F): HA 5.037 5.037 4.973 0.064 RESID 59 (F): CA 56.315 56.315 56.167 0.148 RESID 59 (F): CB 41.590 41.590 41.564 0.026 RESID 59 (F): H 9.136 9.136 8.382 0.754 RESID 60 (G): N 106.839 106.839 108.531 -1.692 RESID 60 (G): CA 43.161 43.161 43.459 -0.298 RESID 60 (G): H 8.594 8.594 8.530 0.064 RESID 61 (R): N 119.161 119.161 118.799 0.362 RESID 61 (R): HA 4.003 4.003 4.433 -0.430 RESID 61 (R): CA 57.419 57.419 56.798 0.621 RESID 61 (R): CB 30.298 30.298 31.191 -0.893 RESID 61 (R): H 8.833 8.833 8.536 0.297 RESID 62 (G): N 112.714 112.714 113.531 -0.817 RESID 62 (G): CA 45.501 45.501 46.401 -0.900 RESID 62 (G): H 10.418 10.418 10.061 0.357 RESID 63 (K): N 120.687 120.687 120.466 0.221 RESID 63 (K): HA 4.386 4.386 4.182 0.204 RESID 63 (K): CA 57.120 57.120 58.037 -0.917 RESID 63 (K): CB 34.862 34.862 32.839 2.023 RESID 63 (K): H 7.706 7.706 8.111 -0.405 RESID 64 (M): N 117.704 117.704 116.822 0.882 RESID 64 (M): HA 4.608 4.608 4.482 0.126 RESID 64 (M): CA 51.959 51.959 53.678 -1.719 RESID 64 (M): CB 33.012 33.012 35.269 -2.257 RESID 64 (M): H 9.046 9.046 8.828 0.218 RESID 65 (V): N 113.540 113.540 118.191 -4.651 RESID 65 (V): HA 4.213 4.213 3.935 0.278 RESID 65 (V): CA 62.340 62.340 62.214 0.126 RESID 65 (V): CB 32.801 32.801 32.837 -0.035 RESID 65 (V): H 8.043 8.043 7.982 0.061 RESID 66 (K): N 124.592 124.592 127.941 -3.349 RESID 66 (K): HA 4.203 4.203 4.107 0.096 RESID 66 (K): CA 61.422 61.422 61.267 0.155 RESID 66 (K): CB 30.433 30.433 30.286 0.147 RESID 66 (K): H 8.877 8.877 8.926 -0.049 RESID 67 (P): HA 4.451 4.451 4.176 0.275 RESID 67 (P): CA 66.049 66.049 66.094 -0.045 RESID 67 (P): CB 31.251 31.251 31.317 -0.066 RESID 68 (F): N 115.149 115.149 118.930 -3.781 RESID 68 (F): HA 3.687 3.687 3.973 -0.286 RESID 68 (F): CA 60.756 60.756 61.726 -0.970 RESID 68 (F): CB 40.182 40.182 38.929 1.253 RESID 68 (F): H 6.997 6.997 7.948 -0.951 RESID 69 (E): N 119.933 119.933 119.094 0.839 RESID 69 (E): HA 3.996 3.996 3.970 0.026 RESID 69 (E): CA 60.964 60.964 59.738 1.226 RESID 69 (E): CB 30.925 30.925 29.602 1.323 RESID 69 (E): H 8.562 8.562 8.251 0.311 RESID 70 (D): N 116.956 116.956 120.180 -3.224 RESID 70 (D): HA 4.385 4.385 4.579 -0.194 RESID 70 (D): CA 57.173 57.173 57.436 -0.263 RESID 70 (D): CB 40.188 40.188 40.839 -0.651 RESID 70 (D): H 9.074 9.074 8.749 0.325 RESID 71 (A): N 117.745 117.745 121.054 -3.309 RESID 71 (A): HA 4.172 4.172 4.123 0.049 RESID 71 (A): CA 54.315 54.315 54.783 -0.468 RESID 71 (A): CB 20.502 20.502 18.314 2.188 RESID 71 (A): H 6.888 6.888 7.823 -0.935 RESID 72 (A): N 120.783 120.783 121.538 -0.755 RESID 72 (A): HA 3.746 3.746 3.836 -0.090 RESID 72 (A): CA 55.393 55.393 54.511 0.882 RESID 72 (A): CB 19.084 19.084 18.442 0.642 RESID 72 (A): H 8.860 8.860 7.721 1.139 RESID 73 (F): N 110.353 110.353 116.411 -6.058 RESID 73 (F): HA 4.021 4.021 4.196 -0.175 RESID 73 (F): CA 61.566 61.566 61.459 0.107 RESID 73 (F): CB 38.327 38.327 38.512 -0.185 RESID 73 (F): H 8.275 8.275 8.249 0.026 RESID 74 (R): N 116.189 116.189 118.434 -2.245 RESID 74 (R): HA 4.474 4.474 4.166 0.308 RESID 74 (R): CA 56.367 56.367 57.895 -1.528 RESID 74 (R): CB 31.700 31.700 29.853 1.847 RESID 74 (R): H 7.047 7.047 7.692 -0.645 RESID 75 (L): N 119.425 119.425 119.110 0.315 RESID 75 (L): HA 4.279 4.279 4.567 -0.288 RESID 75 (L): CA 55.001 55.001 53.523 1.478 RESID 75 (L): CB 43.145 43.145 40.774 2.371 RESID 75 (L): H 7.033 7.033 7.511 -0.477 RESID 76 (Q): N 121.205 121.205 120.441 0.764 RESID 76 (Q): HA 4.407 4.407 3.818 0.589 RESID 76 (Q): CA 54.459 54.459 59.310 -4.851 RESID 76 (Q): CB 29.620 29.620 28.273 1.347 RESID 76 (Q): H 9.087 9.087 7.811 1.276 RESID 77 (V): N 121.809 121.809 116.805 5.004 RESID 77 (V): HA 4.403 4.403 3.711 0.692 RESID 77 (V): CA 67.583 67.583 64.543 3.039 RESID 77 (V): CB 28.616 28.616 31.816 -3.200 RESID 77 (V): H 8.901 8.901 8.027 0.875 RESID 78 (G): N 117.559 117.559 105.688 11.871 RESID 78 (G): CA 45.133 45.133 44.551 0.582 RESID 78 (G): H 9.049 9.049 8.254 0.795 RESID 79 (E): N 122.304 122.304 121.219 1.085 RESID 79 (E): HA 4.267 4.267 4.416 -0.149 RESID 79 (E): CA 56.547 56.547 56.404 0.143 RESID 79 (E): CB 32.290 32.290 31.591 0.699 RESID 79 (E): H 8.093 8.093 7.875 0.218 RESID 80 (V): N 122.253 122.253 119.130 3.123 RESID 80 (V): HA 5.046 5.046 4.284 0.762 RESID 80 (V): CA 60.322 60.322 60.935 -0.613 RESID 80 (V): CB 33.557 33.557 33.317 0.240 RESID 80 (V): H 8.133 8.133 8.282 -0.149 RESID 81 (S): N 125.484 125.484 123.566 1.918 RESID 81 (S): HA 4.346 4.346 4.364 -0.018 RESID 81 (S): CA 59.316 59.316 58.585 0.731 RESID 81 (S): CB 65.988 65.988 64.061 1.927 RESID 81 (S): H 9.927 9.927 8.969 0.958 RESID 82 (E): N 116.381 116.381 121.724 -5.343 RESID 82 (E): HA 4.623 4.623 4.434 0.189 RESID 82 (E): CA 55.651 55.651 55.165 0.486 RESID 82 (E): CB 28.330 28.330 29.165 -0.835 RESID 82 (E): H 7.986 7.986 8.519 -0.533 RESID 83 (P): HA 4.733 4.733 4.474 0.259 RESID 83 (P): CA 63.682 63.682 63.886 -0.204 RESID 83 (P): CB 31.442 31.442 31.914 -0.472 RESID 84 (V): N 127.594 127.594 126.447 1.147 RESID 84 (V): HA 4.361 4.361 4.301 0.060 RESID 84 (V): CA 61.251 61.251 61.361 -0.110 RESID 84 (V): CB 35.610 35.610 33.411 2.199 RESID 84 (V): H 9.630 9.630 9.265 0.365 RESID 85 (K): N 130.184 130.184 130.506 -0.322 RESID 85 (K): HA 4.280 4.280 4.196 0.084 RESID 85 (K): CA 56.161 56.161 56.108 0.053 RESID 85 (K): CB 33.684 33.684 33.069 0.615 RESID 85 (K): H 8.827 8.827 8.766 0.061 RESID 86 (S): N 125.071 125.071 121.956 3.115 RESID 86 (S): HA 4.925 4.925 4.665 0.260 RESID 86 (S): CA 56.939 56.939 56.617 0.322 RESID 86 (S): CB 67.836 67.836 66.094 1.742 RESID 86 (S): H 9.594 9.594 8.848 0.746 RESID 87 (E): N 118.510 118.510 119.849 -1.339 RESID 87 (E): HA 4.120 4.120 4.126 -0.006 RESID 87 (E): CA 58.085 58.085 58.814 -0.729 RESID 87 (E): CB 29.380 29.380 29.474 -0.094 RESID 87 (E): H 9.615 9.615 8.705 0.910 RESID 88 (F): N 118.385 118.385 116.837 1.548 RESID 88 (F): HA 4.539 4.539 4.374 0.165 RESID 88 (F): CA 58.501 58.501 57.926 0.575 RESID 88 (F): CB 40.159 40.159 39.511 0.648 RESID 88 (F): H 8.817 8.817 7.473 1.343 RESID 89 (G): N 107.269 107.269 104.234 3.035 RESID 89 (G): CA 45.088 45.088 45.028 0.060 RESID 89 (G): H 7.405 7.405 7.868 -0.463 RESID 90 (Y): N 119.181 119.181 121.813 -2.632 RESID 90 (Y): HA 5.080 5.080 5.499 -0.419 RESID 90 (Y): CA 57.336 57.336 57.407 -0.071 RESID 90 (Y): CB 41.829 41.829 40.817 1.012 RESID 90 (Y): H 9.119 9.119 8.030 1.089 RESID 91 (H): N 120.399 120.399 122.002 -1.603 RESID 91 (H): HA 5.557 5.557 5.763 -0.206 RESID 91 (H): CA 54.446 54.446 54.264 0.182 RESID 91 (H): CB 31.297 31.297 33.680 -2.383 RESID 91 (H): H 9.879 9.879 9.652 0.227 RESID 92 (V): N 122.606 122.606 123.028 -0.422 RESID 92 (V): HA 3.987 3.987 4.789 -0.802 RESID 92 (V): CA 63.928 63.928 61.520 2.408 RESID 92 (V): CB 33.222 33.222 33.841 -0.619 RESID 92 (V): H 9.102 9.102 9.312 -0.210 RESID 93 (I): N 128.087 128.087 128.300 -0.213 RESID 93 (I): HA 4.779 4.779 5.161 -0.382 RESID 93 (I): CA 60.936 60.936 59.953 0.983 RESID 93 (I): CB 41.772 41.772 40.584 1.188 RESID 93 (I): H 8.623 8.623 9.719 -1.096 RESID 94 (K): N 125.877 125.877 127.640 -1.763 RESID 94 (K): HA 5.311 5.311 5.208 0.103 RESID 94 (K): CA 54.233 54.233 53.793 0.440 RESID 94 (K): CB 36.488 36.488 35.884 0.604 RESID 94 (K): H 8.881 8.881 8.948 -0.067 RESID 95 (R): N 126.274 126.274 124.576 1.698 RESID 95 (R): HA 5.023 5.023 4.209 0.814 RESID 95 (R): CA 56.014 56.014 55.847 0.167 RESID 95 (R): CB 29.757 29.757 30.980 -1.224 RESID 95 (R): H 7.955 7.955 8.252 -0.297 RESID 96 (L): N 129.551 129.551 127.436 2.115 RESID 96 (L): HA 4.587 4.587 4.446 0.141 RESID 96 (L): CA 54.521 54.521 53.547 0.974 RESID 96 (L): CB 44.384 44.384 44.455 -0.071 RESID 96 (L): H 9.017 9.017 8.571 0.446 N HA C CA CB H RESID 3 (M): ----- 0.227 ----- -0.818 0.401 ----- RESID 4 (G): ----- ----- ----- 0.769 ----- ----- RESID 5 (S): ----- 2.052 ----- -0.268 1.055 ----- RESID 7 (A): ----- 0.324 ----- -2.003 1.161 ----- RESID 8 (D): 4.252 0.126 ----- 0.153 1.143 -0.209 RESID 9 (K): -0.221 0.347 ----- 0.682 0.288 0.559 RESID 10 (I): -6.912 0.513 ----- -0.444 3.840 -0.360 RESID 11 (K): -6.487 0.285 ----- -2.344 1.739 -0.687 RESID 12 (C): -5.528 0.396 ----- -0.006 1.966 -1.926 RESID 13 (S): -0.054 0.188 ----- -1.150 2.120 0.219 RESID 14 (H): -3.796 0.105 ----- 0.506 3.539 0.251 RESID 15 (I): -1.587 -0.571 ----- 2.061 0.099 -0.410 RESID 16 (L): -0.943 0.000 ----- -0.961 1.561 -0.451 RESID 17 (V): -2.080 0.329 ----- -0.679 -0.363 -0.190 RESID 18 (K): -1.627 0.234 ----- 0.124 1.386 0.332 RESID 19 (K): -3.551 0.359 ----- 0.188 1.110 -0.031 RESID 20 (Q): 2.565 1.401 ----- 0.041 -0.082 0.215 RESID 21 (G): ----- ----- ----- 0.316 ----- ----- RESID 22 (E): -2.745 0.114 ----- -1.373 0.344 -1.568 RESID 23 (A): 1.491 -0.231 ----- -0.377 -0.713 -0.512 RESID 24 (L): -0.719 0.267 ----- 0.088 -0.372 -0.303 RESID 25 (A): -0.704 0.163 ----- 0.096 -0.577 -0.979 RESID 26 (V): 3.153 -0.257 ----- 1.003 0.231 -0.316 RESID 27 (Q): -2.930 0.049 ----- 0.500 1.109 -0.325 RESID 28 (E): -0.368 0.036 ----- 0.537 0.052 -0.454 RESID 29 (R): 0.930 0.044 ----- 1.436 1.749 0.062 RESID 30 (L): 0.772 -0.091 ----- -0.306 0.440 -0.400 RESID 31 (K): 4.219 -0.107 ----- 1.669 1.235 0.496 RESID 32 (A): -1.340 0.046 ----- 0.315 -0.208 -0.352 RESID 33 (G): -1.304 ----- ----- -0.105 ----- -0.336 RESID 34 (E): 0.344 -0.174 ----- 2.717 -0.192 0.283 RESID 35 (K): 0.379 -0.045 ----- -0.473 -0.102 0.163 RESID 36 (F): 0.295 -0.551 ----- 0.673 1.217 0.026 RESID 37 (G): -1.535 ----- ----- 0.197 ----- 0.276 RESID 38 (K): -1.223 0.020 ----- -0.028 0.443 -1.026 RESID 39 (L): 0.418 -0.182 ----- -0.054 1.205 -0.257 RESID 40 (A): -1.767 -0.226 ----- 0.943 -1.286 -0.016 RESID 41 (K): -2.135 -0.101 ----- 0.598 0.108 -0.857 RESID 42 (E): -1.087 -0.080 ----- 0.080 1.195 -0.239 RESID 43 (L): -0.682 -0.109 ----- 0.321 1.914 0.345 RESID 44 (S): -6.251 0.170 ----- -2.293 1.700 0.791 RESID 45 (I): 4.098 0.236 ----- 0.589 -1.167 0.614 RESID 46 (D): -1.610 -0.306 ----- -0.291 -1.367 0.014 RESID 47 (G): 0.271 ----- ----- 0.475 ----- -0.153 RESID 48 (G): -2.575 ----- ----- -0.618 ----- -0.882 RESID 49 (S): -7.490 0.254 ----- -2.423 2.405 -0.841 RESID 50 (A): 4.816 -0.350 ----- 1.830 0.902 1.061 RESID 51 (K): -6.973 0.114 ----- -1.103 -0.285 -0.843 RESID 52 (R): 3.253 0.292 ----- 0.121 -0.532 -0.955 RESID 53 (D): 1.646 0.015 ----- 1.155 -0.059 0.569 RESID 54 (G): -2.046 ----- ----- -0.762 ----- -0.788 RESID 55 (S): -7.469 0.297 ----- 0.964 2.106 -0.594 RESID 56 (L): 1.427 0.522 ----- -2.914 1.313 0.320 RESID 57 (G): 3.324 ----- ----- 0.727 ----- 0.204 RESID 58 (Y): -5.928 0.427 ----- -0.256 2.041 -0.015 RESID 59 (F): -0.513 0.064 ----- 0.148 0.026 0.754 RESID 60 (G): -1.692 ----- ----- -0.298 ----- 0.064 RESID 61 (R): 0.362 -0.430 ----- 0.621 -0.893 0.297 RESID 62 (G): -0.817 ----- ----- -0.900 ----- 0.357 RESID 63 (K): 0.221 0.204 ----- -0.917 2.023 -0.405 RESID 64 (M): 0.882 0.126 ----- -1.719 -2.257 0.218 RESID 65 (V): -4.651 0.278 ----- 0.126 -0.035 0.061 RESID 66 (K): -3.349 0.096 ----- 0.155 0.147 -0.049 RESID 67 (P): ----- 0.275 ----- -0.045 -0.066 ----- RESID 68 (F): -3.781 -0.286 ----- -0.970 1.253 -0.951 RESID 69 (E): 0.839 0.026 ----- 1.226 1.323 0.311 RESID 70 (D): -3.224 -0.194 ----- -0.263 -0.651 0.325 RESID 71 (A): -3.309 0.049 ----- -0.468 2.188 -0.935 RESID 72 (A): -0.755 -0.090 ----- 0.882 0.642 1.139 RESID 73 (F): -6.058 -0.175 ----- 0.107 -0.185 0.026 RESID 74 (R): -2.245 0.308 ----- -1.528 1.847 -0.645 RESID 75 (L): 0.315 -0.288 ----- 1.478 2.371 -0.477 RESID 76 (Q): 0.764 0.589 ----- -4.851 1.347 1.276 RESID 77 (V): 5.004 0.692 ----- 3.039 -3.200 0.875 RESID 78 (G): 11.871 ----- ----- 0.582 ----- 0.795 RESID 79 (E): 1.085 -0.149 ----- 0.143 0.699 0.218 RESID 80 (V): 3.123 0.762 ----- -0.613 0.240 -0.149 RESID 81 (S): 1.918 -0.018 ----- 0.731 1.927 0.958 RESID 82 (E): -5.343 0.189 ----- 0.486 -0.835 -0.533 RESID 83 (P): ----- 0.259 ----- -0.204 -0.472 ----- RESID 84 (V): 1.147 0.060 ----- -0.110 2.199 0.365 RESID 85 (K): -0.322 0.084 ----- 0.053 0.615 0.061 RESID 86 (S): 3.115 0.260 ----- 0.322 1.742 0.746 RESID 87 (E): -1.339 -0.006 ----- -0.729 -0.094 0.910 RESID 88 (F): 1.548 0.165 ----- 0.575 0.648 1.343 RESID 89 (G): 3.035 ----- ----- 0.060 ----- -0.463 RESID 90 (Y): -2.632 -0.419 ----- -0.071 1.012 1.089 RESID 91 (H): -1.603 -0.206 ----- 0.182 -2.383 0.227 RESID 92 (V): -0.422 -0.802 ----- 2.408 -0.619 -0.210 RESID 93 (I): -0.213 -0.382 ----- 0.983 1.188 -1.096 RESID 94 (K): -1.763 0.103 ----- 0.440 0.604 -0.067 RESID 95 (R): 1.698 0.814 ----- 0.167 -1.224 -0.297 RESID 96 (L): 2.115 0.141 ----- 0.974 -0.071 0.446 DATA CS_STAT_INFO N RMS: 3.295 ppm Count: 86 Average Difference: 0.686 +/- 3.242 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 106 Average Difference: -0.143 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 94 Average Difference: -0.032 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 1.367 ppm Count: 82 Average Difference: -0.573 +/- 1.249 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 86 Average Difference: 0.045 +/- 0.637 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.470 4.470 4.537 -0.067 RESID 2 (P): CA 63.246 63.246 62.684 0.561 RESID 2 (P): CB 32.388 32.388 32.388 0.000 RESID 3 (M): HA 4.476 4.476 4.158 0.318 RESID 3 (M): CA 56.002 56.002 57.319 -1.317 RESID 3 (M): CB 32.025 32.025 32.498 -0.473 RESID 4 (G): CA 45.433 45.433 44.858 0.575 RESID 5 (S): HA 4.427 4.427 4.712 -0.285 RESID 5 (S): CA 58.631 58.631 58.003 0.628 RESID 5 (S): CB 64.117 64.117 64.052 0.065 RESID 7 (A): HA 4.425 4.425 4.206 0.219 RESID 7 (A): CA 52.645 52.645 53.744 -1.099 RESID 7 (A): CB 19.616 19.616 18.203 1.413 RESID 8 (D): N 119.103 119.103 117.419 1.684 RESID 8 (D): HA 4.621 4.621 4.478 0.143 RESID 8 (D): CA 55.170 55.170 56.145 -0.975 RESID 8 (D): CB 41.375 41.375 41.008 0.367 RESID 8 (D): H 8.353 8.353 8.281 0.072 RESID 9 (K): N 117.781 117.781 116.162 1.619 RESID 9 (K): HA 4.966 4.966 4.825 0.141 RESID 9 (K): CA 55.367 55.367 54.543 0.824 RESID 9 (K): CB 36.080 36.080 36.492 -0.412 RESID 9 (K): H 7.858 7.858 7.850 0.008 RESID 10 (I): N 114.675 114.675 121.198 -6.523 RESID 10 (I): HA 4.514 4.514 4.062 0.452 RESID 10 (I): CA 59.560 59.560 59.896 -0.336 RESID 10 (I): CB 42.395 42.395 38.777 3.618 RESID 10 (I): H 8.254 8.254 8.379 -0.124 RESID 11 (K): N 121.626 121.626 128.155 -6.529 RESID 11 (K): HA 4.791 4.791 4.599 0.192 RESID 11 (K): CA 53.911 53.911 56.367 -2.456 RESID 11 (K): CB 33.603 33.603 32.125 1.478 RESID 11 (K): H 7.974 7.974 8.763 -0.789 RESID 12 (C): N 118.054 118.054 123.101 -5.047 RESID 12 (C): HA 5.638 5.638 5.206 0.432 RESID 12 (C): CA 56.658 56.658 56.380 0.279 RESID 12 (C): CB 33.625 33.625 31.581 2.044 RESID 12 (C): H 7.256 7.256 9.217 -1.961 RESID 13 (S): N 117.042 117.042 116.558 0.484 RESID 13 (S): HA 5.625 5.625 5.776 -0.151 RESID 13 (S): CA 56.017 56.017 57.385 -1.368 RESID 13 (S): CB 66.920 66.920 65.637 1.283 RESID 13 (S): H 9.186 9.186 9.039 0.147 RESID 14 (H): N 119.162 119.162 121.693 -2.531 RESID 14 (H): HA 6.410 6.410 6.137 0.273 RESID 14 (H): CA 54.594 54.594 54.165 0.429 RESID 14 (H): CB 37.623 37.623 34.178 3.445 RESID 14 (H): H 9.902 9.902 9.428 0.474 RESID 15 (I): N 121.809 121.809 121.687 0.122 RESID 15 (I): HA 3.437 3.437 4.185 -0.748 RESID 15 (I): CA 61.876 61.876 59.817 2.059 RESID 15 (I): CB 41.793 41.793 41.445 0.348 RESID 15 (I): H 8.913 8.913 9.041 -0.128 RESID 16 (L): N 129.008 129.008 128.410 0.598 RESID 16 (L): HA 5.018 5.018 5.280 -0.262 RESID 16 (L): CA 52.663 52.663 53.847 -1.184 RESID 16 (L): CB 45.016 45.016 43.515 1.501 RESID 16 (L): H 7.632 7.632 8.420 -0.788 RESID 17 (V): N 117.991 117.991 118.498 -0.507 RESID 17 (V): HA 4.959 4.959 4.640 0.319 RESID 17 (V): CA 58.841 58.841 58.666 0.175 RESID 17 (V): CB 34.789 34.789 34.629 0.160 RESID 17 (V): H 9.025 9.025 9.082 -0.057 RESID 18 (K): N 119.296 119.296 121.400 -2.104 RESID 18 (K): HA 4.401 4.401 4.126 0.275 RESID 18 (K): CA 59.373 59.373 59.265 0.108 RESID 18 (K): CB 34.310 34.310 32.913 1.397 RESID 18 (K): H 8.781 8.781 8.386 0.395 RESID 19 (K): N 114.107 114.107 117.952 -3.845 RESID 19 (K): HA 4.835 4.835 4.570 0.265 RESID 19 (K): CA 54.725 54.725 54.688 0.037 RESID 19 (K): CB 35.804 35.804 34.742 1.062 RESID 19 (K): H 8.023 8.023 7.890 0.133 RESID 20 (Q): N 125.662 125.662 123.707 1.955 RESID 20 (Q): HA 4.854 4.854 3.408 1.446 RESID 20 (Q): CA 59.435 59.435 59.277 0.158 RESID 20 (Q): CB 27.969 27.969 27.888 0.081 RESID 20 (Q): H 8.795 8.795 8.694 0.101 RESID 21 (G): CA 46.997 46.997 46.747 0.250 RESID 22 (E): N 119.712 119.712 122.350 -2.638 RESID 22 (E): HA 4.115 4.115 4.001 0.114 RESID 22 (E): CA 58.122 58.122 59.446 -1.324 RESID 22 (E): CB 29.716 29.716 29.357 0.359 RESID 22 (E): H 6.765 6.765 8.357 -1.592 RESID 23 (A): N 124.106 124.106 123.336 0.770 RESID 23 (A): HA 3.768 3.768 3.944 -0.176 RESID 23 (A): CA 54.905 54.905 55.459 -0.554 RESID 23 (A): CB 17.803 17.803 18.332 -0.529 RESID 23 (A): H 7.461 7.461 7.944 -0.483 RESID 24 (L): N 118.772 118.772 119.710 -0.938 RESID 24 (L): HA 4.179 4.179 4.444 -0.265 RESID 24 (L): CA 57.837 57.837 57.370 0.467 RESID 24 (L): CB 41.204 41.204 40.555 0.649 RESID 24 (L): H 7.989 7.989 8.403 -0.414 RESID 25 (A): N 121.590 121.590 122.302 -0.712 RESID 25 (A): HA 4.196 4.196 3.989 0.207 RESID 25 (A): CA 55.196 55.196 55.464 -0.268 RESID 25 (A): CB 17.897 17.897 18.313 -0.416 RESID 25 (A): H 7.472 7.472 8.320 -0.848 RESID 26 (V): N 118.603 118.603 116.237 2.366 RESID 26 (V): HA 3.270 3.270 3.527 -0.257 RESID 26 (V): CA 67.307 67.307 66.186 1.121 RESID 26 (V): CB 31.412 31.412 31.155 0.257 RESID 26 (V): H 7.633 7.633 8.314 -0.681 RESID 27 (Q): N 117.799 117.799 120.292 -2.493 RESID 27 (Q): HA 3.956 3.956 3.931 0.025 RESID 27 (Q): CA 60.299 60.299 59.602 0.696 RESID 27 (Q): CB 29.820 29.820 28.374 1.446 RESID 27 (Q): H 8.000 8.000 8.406 -0.406 RESID 28 (E): N 118.775 118.775 119.273 -0.498 RESID 28 (E): HA 4.017 4.017 3.985 0.032 RESID 28 (E): CA 59.575 59.575 59.109 0.466 RESID 28 (E): CB 29.610 29.610 29.365 0.245 RESID 28 (E): H 8.107 8.107 8.390 -0.283 RESID 29 (R): N 121.360 121.360 120.445 0.915 RESID 29 (R): HA 4.126 4.126 4.005 0.121 RESID 29 (R): CA 60.074 60.074 59.346 0.728 RESID 29 (R): CB 31.381 31.381 30.029 1.352 RESID 29 (R): H 8.084 8.084 7.930 0.154 RESID 30 (L): N 120.289 120.289 119.710 0.579 RESID 30 (L): HA 4.335 4.335 4.224 0.111 RESID 30 (L): CA 57.672 57.672 57.682 -0.010 RESID 30 (L): CB 41.740 41.740 41.125 0.615 RESID 30 (L): H 8.379 8.379 8.523 -0.144 RESID 31 (K): N 122.554 122.554 117.717 4.837 RESID 31 (K): HA 4.053 4.053 4.095 -0.042 RESID 31 (K): CA 59.429 59.429 57.951 1.478 RESID 31 (K): CB 32.319 32.319 31.482 0.837 RESID 31 (K): H 8.280 8.280 8.190 0.090 RESID 32 (A): N 119.271 119.271 119.129 0.142 RESID 32 (A): HA 4.378 4.378 4.234 0.144 RESID 32 (A): CA 52.576 52.576 52.963 -0.387 RESID 32 (A): CB 18.821 18.821 19.463 -0.642 RESID 32 (A): H 7.557 7.557 7.547 0.010 RESID 33 (G): N 105.104 105.104 105.344 -0.240 RESID 33 (G): CA 44.745 44.745 44.554 0.191 RESID 33 (G): H 7.758 7.758 8.082 -0.324 RESID 34 (E): N 121.024 121.024 120.978 0.046 RESID 34 (E): HA 4.279 4.279 4.243 0.036 RESID 34 (E): CA 58.172 58.172 56.563 1.609 RESID 34 (E): CB 30.736 30.736 30.444 0.292 RESID 34 (E): H 7.871 7.871 7.733 0.138 RESID 35 (K): N 121.214 121.214 121.764 -0.550 RESID 35 (K): HA 4.265 4.265 4.244 0.021 RESID 35 (K): CA 56.317 56.317 56.738 -0.421 RESID 35 (K): CB 33.062 33.062 33.075 -0.013 RESID 35 (K): H 8.776 8.776 8.488 0.288 RESID 36 (F): N 125.726 125.726 127.038 -1.312 RESID 36 (F): HA 3.643 3.643 4.197 -0.554 RESID 36 (F): CA 62.830 62.830 61.947 0.884 RESID 36 (F): CB 40.295 40.295 39.046 1.249 RESID 36 (F): H 8.972 8.972 8.949 0.023 RESID 37 (G): N 103.959 103.959 106.451 -2.492 RESID 37 (G): CA 47.345 47.345 46.873 0.472 RESID 37 (G): H 9.123 9.123 8.666 0.457 RESID 38 (K): N 120.432 120.432 122.924 -2.492 RESID 38 (K): HA 4.058 4.058 4.012 0.046 RESID 38 (K): CA 59.029 59.029 59.379 -0.350 RESID 38 (K): CB 32.655 32.655 32.391 0.264 RESID 38 (K): H 6.683 6.683 8.045 -1.362 RESID 39 (L): N 119.598 119.598 119.296 0.302 RESID 39 (L): HA 3.907 3.907 3.965 -0.058 RESID 39 (L): CA 57.614 57.614 57.669 -0.055 RESID 39 (L): CB 41.744 41.744 40.554 1.190 RESID 39 (L): H 7.754 7.754 7.909 -0.155 RESID 40 (A): N 121.385 121.385 123.127 -1.742 RESID 40 (A): HA 3.772 3.772 3.999 -0.227 RESID 40 (A): CA 55.875 55.875 54.970 0.905 RESID 40 (A): CB 17.185 17.185 18.443 -1.258 RESID 40 (A): H 8.437 8.437 8.339 0.098 RESID 41 (K): N 116.991 116.991 118.850 -1.859 RESID 41 (K): HA 3.922 3.922 4.067 -0.145 RESID 41 (K): CA 59.759 59.759 58.586 1.173 RESID 41 (K): CB 32.611 32.611 32.135 0.476 RESID 41 (K): H 7.681 7.681 8.465 -0.784 RESID 42 (E): N 117.121 117.121 118.015 -0.894 RESID 42 (E): HA 4.028 4.028 4.099 -0.071 RESID 42 (E): CA 59.060 59.060 58.812 0.248 RESID 42 (E): CB 31.495 31.495 30.401 1.093 RESID 42 (E): H 7.796 7.796 8.105 -0.309 RESID 43 (L): N 112.754 112.754 116.873 -4.119 RESID 43 (L): HA 4.539 4.539 4.602 -0.063 RESID 43 (L): CA 55.177 55.177 55.085 0.092 RESID 43 (L): CB 45.062 45.062 43.575 1.487 RESID 43 (L): H 8.305 8.305 8.040 0.265 RESID 44 (S): N 110.514 110.514 116.241 -5.727 RESID 44 (S): HA 4.707 4.707 4.310 0.397 RESID 44 (S): CA 57.490 57.490 60.077 -2.587 RESID 44 (S): CB 65.461 65.461 63.647 1.814 RESID 44 (S): H 8.255 8.255 7.438 0.817 RESID 45 (I): N 120.438 120.438 116.812 3.626 RESID 45 (I): HA 4.419 4.419 4.133 0.286 RESID 45 (I): CA 61.859 61.859 61.383 0.477 RESID 45 (I): CB 37.129 37.129 38.236 -1.107 RESID 45 (I): H 9.238 9.238 8.624 0.614 RESID 46 (D): N 120.068 120.068 121.982 -1.914 RESID 46 (D): HA 4.378 4.378 4.696 -0.318 RESID 46 (D): CA 52.752 52.752 52.887 -0.135 RESID 46 (D): CB 40.416 40.416 40.852 -0.436 RESID 46 (D): H 7.488 7.488 7.595 -0.107 RESID 47 (G): N 114.910 114.910 113.172 1.738 RESID 47 (G): CA 47.318 47.318 46.811 0.507 RESID 47 (G): H 8.562 8.562 8.086 0.476 RESID 48 (G): N 106.725 106.725 109.841 -3.116 RESID 48 (G): CA 46.626 46.626 46.904 -0.278 RESID 48 (G): H 8.328 8.328 8.125 0.203 RESID 49 (S): N 110.646 110.646 118.175 -7.529 RESID 49 (S): HA 4.560 4.560 4.192 0.368 RESID 49 (S): CA 59.559 59.559 61.551 -1.992 RESID 49 (S): CB 65.469 65.469 63.183 2.286 RESID 49 (S): H 7.255 7.255 8.331 -1.076 RESID 50 (A): N 130.821 130.821 124.986 5.835 RESID 50 (A): HA 3.826 3.826 4.056 -0.230 RESID 50 (A): CA 56.870 56.870 54.694 2.176 RESID 50 (A): CB 19.385 19.385 17.986 1.399 RESID 50 (A): H 8.571 8.571 7.814 0.757 RESID 51 (K): N 110.700 110.700 117.952 -7.252 RESID 51 (K): HA 4.237 4.237 4.057 0.180 RESID 51 (K): CA 57.587 57.587 58.509 -0.922 RESID 51 (K): CB 32.118 32.118 32.291 -0.173 RESID 51 (K): H 7.761 7.761 7.950 -0.189 RESID 52 (R): N 120.280 120.280 118.028 2.252 RESID 52 (R): HA 4.787 4.787 4.492 0.295 RESID 52 (R): CA 54.202 54.202 55.246 -1.044 RESID 52 (R): CB 29.504 29.504 30.204 -0.700 RESID 52 (R): H 7.650 7.650 7.560 0.090 RESID 53 (D): N 117.809 117.809 118.215 -0.406 RESID 53 (D): HA 4.401 4.401 4.336 0.065 RESID 53 (D): CA 56.347 56.347 55.895 0.452 RESID 53 (D): CB 38.622 38.622 39.424 -0.802 RESID 53 (D): H 8.157 8.157 8.520 -0.363 RESID 54 (G): N 104.041 104.041 104.165 -0.124 RESID 54 (G): CA 45.628 45.628 45.926 -0.298 RESID 54 (G): H 8.279 8.279 9.027 -0.748 RESID 55 (S): N 113.436 113.436 119.434 -5.998 RESID 55 (S): HA 4.578 4.578 4.345 0.233 RESID 55 (S): CA 59.851 59.851 58.662 1.189 RESID 55 (S): CB 64.102 64.102 62.105 1.997 RESID 55 (S): H 7.524 7.524 8.168 -0.644 RESID 56 (L): N 126.328 126.328 124.656 1.672 RESID 56 (L): HA 4.491 4.491 3.953 0.538 RESID 56 (L): CA 54.138 54.138 56.954 -2.816 RESID 56 (L): CB 43.260 43.260 41.939 1.321 RESID 56 (L): H 8.818 8.818 8.306 0.512 RESID 57 (G): N 107.077 107.077 103.692 3.385 RESID 57 (G): CA 45.195 45.195 44.197 0.998 RESID 57 (G): H 8.072 8.072 7.995 0.077 RESID 58 (Y): N 115.734 115.734 119.783 -4.049 RESID 58 (Y): HA 5.191 5.191 5.016 0.175 RESID 58 (Y): CA 57.850 57.850 56.271 1.579 RESID 58 (Y): CB 40.674 40.674 38.388 2.286 RESID 58 (Y): H 8.348 8.348 7.303 1.045 RESID 59 (F): N 118.174 118.174 118.615 -0.441 RESID 59 (F): HA 5.037 5.037 4.947 0.090 RESID 59 (F): CA 56.315 56.315 56.293 0.022 RESID 59 (F): CB 41.590 41.590 41.726 -0.136 RESID 59 (F): H 9.136 9.136 8.168 0.968 RESID 60 (G): N 106.839 106.839 107.604 -0.765 RESID 60 (G): CA 43.161 43.161 43.162 -0.001 RESID 60 (G): H 8.594 8.594 8.653 -0.059 RESID 61 (R): N 119.161 119.161 120.277 -1.116 RESID 61 (R): HA 4.003 4.003 4.199 -0.196 RESID 61 (R): CA 57.419 57.419 57.711 -0.292 RESID 61 (R): CB 30.298 30.298 30.404 -0.106 RESID 61 (R): H 8.833 8.833 8.736 0.097 RESID 62 (G): N 112.714 112.714 114.139 -1.425 RESID 62 (G): CA 45.501 45.501 45.627 -0.126 RESID 62 (G): H 10.418 10.418 9.975 0.443 RESID 63 (K): N 120.687 120.687 120.725 -0.038 RESID 63 (K): HA 4.386 4.386 4.185 0.201 RESID 63 (K): CA 57.120 57.120 57.655 -0.535 RESID 63 (K): CB 34.862 34.862 33.372 1.490 RESID 63 (K): H 7.706 7.706 8.049 -0.343 RESID 64 (M): N 117.704 117.704 117.603 0.101 RESID 64 (M): HA 4.608 4.608 4.493 0.115 RESID 64 (M): CA 51.959 51.959 53.829 -1.870 RESID 64 (M): CB 33.012 33.012 36.039 -3.027 RESID 64 (M): H 9.046 9.046 8.921 0.125 RESID 65 (V): N 113.540 113.540 119.814 -6.274 RESID 65 (V): HA 4.213 4.213 3.997 0.216 RESID 65 (V): CA 62.340 62.340 62.856 -0.516 RESID 65 (V): CB 32.801 32.801 32.511 0.289 RESID 65 (V): H 8.043 8.043 8.270 -0.227 RESID 66 (K): N 124.592 124.592 126.940 -2.348 RESID 66 (K): HA 4.203 4.203 4.170 0.033 RESID 66 (K): CA 61.422 61.422 61.745 -0.323 RESID 66 (K): CB 30.433 30.433 30.258 0.176 RESID 66 (K): H 8.877 8.877 8.990 -0.113 RESID 67 (P): HA 4.451 4.451 4.236 0.215 RESID 67 (P): CA 66.049 66.049 66.302 -0.253 RESID 67 (P): CB 31.251 31.251 31.310 -0.059 RESID 68 (F): N 115.149 115.149 118.815 -3.666 RESID 68 (F): HA 3.687 3.687 3.972 -0.285 RESID 68 (F): CA 60.756 60.756 61.633 -0.877 RESID 68 (F): CB 40.182 40.182 38.893 1.289 RESID 68 (F): H 6.997 6.997 7.757 -0.760 RESID 69 (E): N 119.933 119.933 118.978 0.955 RESID 69 (E): HA 3.996 3.996 4.072 -0.076 RESID 69 (E): CA 60.964 60.964 60.103 0.861 RESID 69 (E): CB 30.925 30.925 29.732 1.193 RESID 69 (E): H 8.562 8.562 8.393 0.169 RESID 70 (D): N 116.956 116.956 120.312 -3.356 RESID 70 (D): HA 4.385 4.385 4.552 -0.167 RESID 70 (D): CA 57.173 57.173 57.339 -0.166 RESID 70 (D): CB 40.188 40.188 40.789 -0.601 RESID 70 (D): H 9.074 9.074 8.657 0.417 RESID 71 (A): N 117.745 117.745 121.049 -3.304 RESID 71 (A): HA 4.172 4.172 4.111 0.061 RESID 71 (A): CA 54.315 54.315 54.744 -0.429 RESID 71 (A): CB 20.502 20.502 18.274 2.228 RESID 71 (A): H 6.888 6.888 7.946 -1.058 RESID 72 (A): N 120.783 120.783 121.533 -0.750 RESID 72 (A): HA 3.746 3.746 3.863 -0.117 RESID 72 (A): CA 55.393 55.393 54.520 0.873 RESID 72 (A): CB 19.084 19.084 18.608 0.476 RESID 72 (A): H 8.860 8.860 7.888 0.972 RESID 73 (F): N 110.353 110.353 117.355 -7.002 RESID 73 (F): HA 4.021 4.021 4.173 -0.152 RESID 73 (F): CA 61.566 61.566 61.837 -0.271 RESID 73 (F): CB 38.327 38.327 38.511 -0.184 RESID 73 (F): H 8.275 8.275 8.363 -0.088 RESID 74 (R): N 116.189 116.189 117.832 -1.643 RESID 74 (R): HA 4.474 4.474 4.073 0.401 RESID 74 (R): CA 56.367 56.367 59.103 -2.736 RESID 74 (R): CB 31.700 31.700 30.004 1.696 RESID 74 (R): H 7.047 7.047 7.843 -0.796 RESID 75 (L): N 119.425 119.425 118.049 1.376 RESID 75 (L): HA 4.279 4.279 4.426 -0.147 RESID 75 (L): CA 55.001 55.001 54.514 0.487 RESID 75 (L): CB 43.145 43.145 41.035 2.111 RESID 75 (L): H 7.033 7.033 7.600 -0.567 RESID 76 (Q): N 121.205 121.205 120.104 1.101 RESID 76 (Q): HA 4.407 4.407 3.812 0.595 RESID 76 (Q): CA 54.459 54.459 59.222 -4.763 RESID 76 (Q): CB 29.620 29.620 28.380 1.240 RESID 76 (Q): H 9.087 9.087 7.764 1.323 RESID 77 (V): N 121.809 121.809 118.124 3.685 RESID 77 (V): HA 4.403 4.403 3.806 0.597 RESID 77 (V): CA 67.583 67.583 64.780 2.803 RESID 77 (V): CB 28.616 28.616 32.018 -3.402 RESID 77 (V): H 8.901 8.901 7.722 1.179 RESID 78 (G): N 117.559 117.559 107.751 9.808 RESID 78 (G): CA 45.133 45.133 44.409 0.724 RESID 78 (G): H 9.049 9.049 8.069 0.980 RESID 79 (E): N 122.304 122.304 118.855 3.449 RESID 79 (E): HA 4.267 4.267 4.805 -0.538 RESID 79 (E): CA 56.547 56.547 54.275 2.272 RESID 79 (E): CB 32.290 32.290 34.021 -1.731 RESID 79 (E): H 8.093 8.093 7.558 0.535 RESID 80 (V): N 122.253 122.253 121.170 1.083 RESID 80 (V): HA 5.046 5.046 4.444 0.602 RESID 80 (V): CA 60.322 60.322 61.863 -1.541 RESID 80 (V): CB 33.557 33.557 32.908 0.649 RESID 80 (V): H 8.133 8.133 8.474 -0.341 RESID 81 (S): N 125.484 125.484 123.995 1.489 RESID 81 (S): HA 4.346 4.346 4.503 -0.157 RESID 81 (S): CA 59.316 59.316 57.756 1.560 RESID 81 (S): CB 65.988 65.988 63.895 2.093 RESID 81 (S): H 9.927 9.927 8.872 1.055 RESID 82 (E): N 116.381 116.381 120.017 -3.636 RESID 82 (E): HA 4.623 4.623 4.461 0.162 RESID 82 (E): CA 55.651 55.651 54.607 1.044 RESID 82 (E): CB 28.330 28.330 28.417 -0.087 RESID 82 (E): H 7.986 7.986 8.551 -0.565 RESID 83 (P): HA 4.733 4.733 4.665 0.068 RESID 83 (P): CA 63.682 63.682 62.919 0.763 RESID 83 (P): CB 31.442 31.442 32.210 -0.768 RESID 84 (V): N 127.594 127.594 125.035 2.559 RESID 84 (V): HA 4.361 4.361 4.359 0.002 RESID 84 (V): CA 61.251 61.251 60.959 0.292 RESID 84 (V): CB 35.610 35.610 34.946 0.664 RESID 84 (V): H 9.630 9.630 9.174 0.456 RESID 85 (K): N 130.184 130.184 129.167 1.017 RESID 85 (K): HA 4.280 4.280 4.819 -0.539 RESID 85 (K): CA 56.161 56.161 54.424 1.737 RESID 85 (K): CB 33.684 33.684 33.922 -0.238 RESID 85 (K): H 8.827 8.827 8.616 0.211 RESID 86 (S): N 125.071 125.071 121.526 3.545 RESID 86 (S): HA 4.925 4.925 4.957 -0.032 RESID 86 (S): CA 56.939 56.939 56.721 0.218 RESID 86 (S): CB 67.836 67.836 66.663 1.173 RESID 86 (S): H 9.594 9.594 8.873 0.721 RESID 87 (E): N 118.510 118.510 119.010 -0.500 RESID 87 (E): HA 4.120 4.120 4.037 0.083 RESID 87 (E): CA 58.085 58.085 58.262 -0.177 RESID 87 (E): CB 29.380 29.380 29.218 0.162 RESID 87 (E): H 9.615 9.615 8.900 0.715 RESID 88 (F): N 118.385 118.385 119.302 -0.917 RESID 88 (F): HA 4.539 4.539 4.242 0.297 RESID 88 (F): CA 58.501 58.501 60.068 -1.567 RESID 88 (F): CB 40.159 40.159 39.737 0.422 RESID 88 (F): H 8.817 8.817 7.865 0.952 RESID 89 (G): N 107.269 107.269 103.557 3.712 RESID 89 (G): CA 45.088 45.088 44.732 0.356 RESID 89 (G): H 7.405 7.405 7.444 -0.039 RESID 90 (Y): N 119.181 119.181 122.240 -3.059 RESID 90 (Y): HA 5.080 5.080 5.806 -0.726 RESID 90 (Y): CA 57.336 57.336 57.368 -0.032 RESID 90 (Y): CB 41.829 41.829 40.835 0.994 RESID 90 (Y): H 9.119 9.119 7.857 1.262 RESID 91 (H): N 120.399 120.399 122.367 -1.968 RESID 91 (H): HA 5.557 5.557 5.536 0.021 RESID 91 (H): CA 54.446 54.446 53.945 0.501 RESID 91 (H): CB 31.297 31.297 33.152 -1.855 RESID 91 (H): H 9.879 9.879 9.845 0.034 RESID 92 (V): N 122.606 122.606 121.745 0.861 RESID 92 (V): HA 3.987 3.987 4.419 -0.432 RESID 92 (V): CA 63.928 63.928 61.632 2.296 RESID 92 (V): CB 33.222 33.222 33.626 -0.404 RESID 92 (V): H 9.102 9.102 9.074 0.028 RESID 93 (I): N 128.087 128.087 128.008 0.079 RESID 93 (I): HA 4.779 4.779 5.057 -0.278 RESID 93 (I): CA 60.936 60.936 59.999 0.937 RESID 93 (I): CB 41.772 41.772 40.508 1.264 RESID 93 (I): H 8.623 8.623 9.309 -0.686 RESID 94 (K): N 125.877 125.877 127.337 -1.460 RESID 94 (K): HA 5.311 5.311 5.154 0.157 RESID 94 (K): CA 54.233 54.233 53.378 0.855 RESID 94 (K): CB 36.488 36.488 36.537 -0.049 RESID 94 (K): H 8.881 8.881 8.925 -0.044 RESID 95 (R): N 126.274 126.274 124.163 2.111 RESID 95 (R): HA 5.023 5.023 4.200 0.823 RESID 95 (R): CA 56.014 56.014 56.138 -0.124 RESID 95 (R): CB 29.757 29.757 31.011 -1.254 RESID 95 (R): H 7.955 7.955 7.903 0.052 RESID 96 (L): N 129.551 129.551 127.101 2.450 RESID 96 (L): HA 4.587 4.587 4.498 0.089 RESID 96 (L): CA 54.521 54.521 53.749 0.772 RESID 96 (L): CB 44.384 44.384 44.847 -0.463 RESID 96 (L): H 9.017 9.017 8.663 0.354 N HA C CA CB H RESID 3 (M): ----- 0.318 ----- -1.317 -0.473 ----- RESID 4 (G): ----- ----- ----- 0.575 ----- ----- RESID 5 (S): ----- -0.285 ----- 0.628 0.065 ----- RESID 7 (A): ----- 0.219 ----- -1.099 1.413 ----- RESID 8 (D): 1.684 0.143 ----- -0.975 0.367 0.072 RESID 9 (K): 1.619 0.141 ----- 0.824 -0.412 0.008 RESID 10 (I): -6.523 0.452 ----- -0.336 3.618 -0.124 RESID 11 (K): -6.529 0.192 ----- -2.456 1.478 -0.789 RESID 12 (C): -5.047 0.432 ----- 0.279 2.044 -1.961 RESID 13 (S): 0.484 -0.151 ----- -1.368 1.283 0.147 RESID 14 (H): -2.531 0.273 ----- 0.429 3.445 0.474 RESID 15 (I): 0.122 -0.748 ----- 2.059 0.348 -0.128 RESID 16 (L): 0.598 -0.262 ----- -1.184 1.501 -0.788 RESID 17 (V): -0.507 0.319 ----- 0.175 0.160 -0.057 RESID 18 (K): -2.104 0.275 ----- 0.108 1.397 0.395 RESID 19 (K): -3.845 0.265 ----- 0.037 1.062 0.133 RESID 20 (Q): 1.955 1.446 ----- 0.158 0.081 0.101 RESID 21 (G): ----- ----- ----- 0.250 ----- ----- RESID 22 (E): -2.638 0.114 ----- -1.324 0.359 -1.592 RESID 23 (A): 0.770 -0.176 ----- -0.554 -0.529 -0.483 RESID 24 (L): -0.938 -0.265 ----- 0.467 0.649 -0.414 RESID 25 (A): -0.712 0.207 ----- -0.268 -0.416 -0.848 RESID 26 (V): 2.366 -0.257 ----- 1.121 0.257 -0.681 RESID 27 (Q): -2.493 0.025 ----- 0.696 1.446 -0.406 RESID 28 (E): -0.498 0.032 ----- 0.466 0.245 -0.283 RESID 29 (R): 0.915 0.121 ----- 0.728 1.352 0.154 RESID 30 (L): 0.579 0.111 ----- -0.010 0.615 -0.144 RESID 31 (K): 4.837 -0.042 ----- 1.478 0.837 0.090 RESID 32 (A): 0.142 0.144 ----- -0.387 -0.642 0.010 RESID 33 (G): -0.240 ----- ----- 0.191 ----- -0.324 RESID 34 (E): 0.046 0.036 ----- 1.609 0.292 0.138 RESID 35 (K): -0.550 0.021 ----- -0.421 -0.013 0.288 RESID 36 (F): -1.312 -0.554 ----- 0.884 1.249 0.023 RESID 37 (G): -2.492 ----- ----- 0.472 ----- 0.457 RESID 38 (K): -2.492 0.046 ----- -0.350 0.264 -1.362 RESID 39 (L): 0.302 -0.058 ----- -0.055 1.190 -0.155 RESID 40 (A): -1.742 -0.227 ----- 0.905 -1.258 0.098 RESID 41 (K): -1.859 -0.145 ----- 1.173 0.476 -0.784 RESID 42 (E): -0.894 -0.071 ----- 0.248 1.093 -0.309 RESID 43 (L): -4.119 -0.063 ----- 0.092 1.487 0.265 RESID 44 (S): -5.727 0.397 ----- -2.587 1.814 0.817 RESID 45 (I): 3.626 0.286 ----- 0.477 -1.107 0.614 RESID 46 (D): -1.914 -0.318 ----- -0.135 -0.436 -0.107 RESID 47 (G): 1.738 ----- ----- 0.507 ----- 0.476 RESID 48 (G): -3.116 ----- ----- -0.278 ----- 0.203 RESID 49 (S): -7.529 0.368 ----- -1.992 2.286 -1.076 RESID 50 (A): 5.835 -0.230 ----- 2.176 1.399 0.757 RESID 51 (K): -7.252 0.180 ----- -0.922 -0.173 -0.189 RESID 52 (R): 2.252 0.295 ----- -1.044 -0.700 0.090 RESID 53 (D): -0.406 0.065 ----- 0.452 -0.802 -0.363 RESID 54 (G): -0.124 ----- ----- -0.298 ----- -0.748 RESID 55 (S): -5.998 0.233 ----- 1.189 1.997 -0.644 RESID 56 (L): 1.672 0.538 ----- -2.816 1.321 0.512 RESID 57 (G): 3.385 ----- ----- 0.998 ----- 0.077 RESID 58 (Y): -4.049 0.175 ----- 1.579 2.286 1.045 RESID 59 (F): -0.441 0.090 ----- 0.022 -0.136 0.968 RESID 60 (G): -0.765 ----- ----- -0.001 ----- -0.059 RESID 61 (R): -1.116 -0.196 ----- -0.292 -0.106 0.097 RESID 62 (G): -1.425 ----- ----- -0.126 ----- 0.443 RESID 63 (K): -0.038 0.201 ----- -0.535 1.490 -0.343 RESID 64 (M): 0.101 0.115 ----- -1.870 -3.027 0.125 RESID 65 (V): -6.274 0.216 ----- -0.516 0.289 -0.227 RESID 66 (K): -2.348 0.033 ----- -0.323 0.176 -0.113 RESID 67 (P): ----- 0.215 ----- -0.253 -0.059 ----- RESID 68 (F): -3.666 -0.285 ----- -0.877 1.289 -0.760 RESID 69 (E): 0.955 -0.076 ----- 0.861 1.193 0.169 RESID 70 (D): -3.356 -0.167 ----- -0.166 -0.601 0.417 RESID 71 (A): -3.304 0.061 ----- -0.429 2.228 -1.058 RESID 72 (A): -0.750 -0.117 ----- 0.873 0.476 0.972 RESID 73 (F): -7.002 -0.152 ----- -0.271 -0.184 -0.088 RESID 74 (R): -1.643 0.401 ----- -2.736 1.696 -0.796 RESID 75 (L): 1.376 -0.147 ----- 0.487 2.111 -0.567 RESID 76 (Q): 1.101 0.595 ----- -4.763 1.240 1.323 RESID 77 (V): 3.685 0.597 ----- 2.803 -3.402 1.179 RESID 78 (G): 9.808 ----- ----- 0.724 ----- 0.980 RESID 79 (E): 3.449 -0.538 ----- 2.272 -1.731 0.535 RESID 80 (V): 1.083 0.602 ----- -1.541 0.649 -0.341 RESID 81 (S): 1.489 -0.157 ----- 1.560 2.093 1.055 RESID 82 (E): -3.636 0.162 ----- 1.044 -0.087 -0.565 RESID 83 (P): ----- 0.068 ----- 0.763 -0.768 ----- RESID 84 (V): 2.559 0.002 ----- 0.292 0.664 0.456 RESID 85 (K): 1.017 -0.539 ----- 1.737 -0.238 0.211 RESID 86 (S): 3.545 -0.032 ----- 0.218 1.173 0.721 RESID 87 (E): -0.500 0.083 ----- -0.177 0.162 0.715 RESID 88 (F): -0.917 0.297 ----- -1.567 0.422 0.952 RESID 89 (G): 3.712 ----- ----- 0.356 ----- -0.039 RESID 90 (Y): -3.059 -0.726 ----- -0.032 0.994 1.262 RESID 91 (H): -1.968 0.021 ----- 0.501 -1.855 0.034 RESID 92 (V): 0.861 -0.432 ----- 2.296 -0.404 0.028 RESID 93 (I): 0.079 -0.278 ----- 0.937 1.264 -0.686 RESID 94 (K): -1.460 0.157 ----- 0.855 -0.049 -0.044 RESID 95 (R): 2.111 0.823 ----- -0.124 -1.254 0.052 RESID 96 (L): 2.450 0.089 ----- 0.772 -0.463 0.354 DATA CS_STAT_INFO N RMS: 3.142 ppm Count: 86 Average Difference: 0.646 +/- 3.093 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 106 Average Difference: -0.112 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.198 ppm Count: 94 Average Difference: -0.049 +/- 1.203 ppm DATA CS_STAT_INFO CB RMS: 1.302 ppm Count: 82 Average Difference: -0.481 +/- 1.217 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 86 Average Difference: -0.001 +/- 0.633 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.470 4.470 4.485 -0.015 RESID 2 (P): CA 63.246 63.246 63.041 0.205 RESID 2 (P): CB 32.388 32.388 32.627 -0.239 RESID 3 (M): HA 4.476 4.476 4.596 -0.120 RESID 3 (M): CA 56.002 56.002 55.332 0.670 RESID 3 (M): CB 32.025 32.025 34.990 -2.965 RESID 4 (G): CA 45.433 45.433 45.166 0.267 RESID 5 (S): HA 4.427 4.427 4.347 0.080 RESID 5 (S): CA 58.631 58.631 58.159 0.472 RESID 5 (S): CB 64.117 64.117 64.427 -0.310 RESID 7 (A): HA 4.425 4.425 4.203 0.222 RESID 7 (A): CA 52.645 52.645 53.786 -1.141 RESID 7 (A): CB 19.616 19.616 18.580 1.036 RESID 8 (D): N 119.103 119.103 116.870 2.233 RESID 8 (D): HA 4.621 4.621 4.599 0.022 RESID 8 (D): CA 55.170 55.170 55.807 -0.637 RESID 8 (D): CB 41.375 41.375 41.119 0.256 RESID 8 (D): H 8.353 8.353 8.387 -0.034 RESID 9 (K): N 117.781 117.781 118.263 -0.482 RESID 9 (K): HA 4.966 4.966 4.429 0.537 RESID 9 (K): CA 55.367 55.367 54.892 0.475 RESID 9 (K): CB 36.080 36.080 33.274 2.806 RESID 9 (K): H 7.858 7.858 7.441 0.417 RESID 10 (I): N 114.675 114.675 121.069 -6.394 RESID 10 (I): HA 4.514 4.514 3.917 0.597 RESID 10 (I): CA 59.560 59.560 57.608 1.952 RESID 10 (I): CB 42.395 42.395 37.490 4.905 RESID 10 (I): H 8.254 8.254 8.483 -0.229 RESID 11 (K): N 121.626 121.626 127.832 -6.206 RESID 11 (K): HA 4.791 4.791 4.329 0.462 RESID 11 (K): CA 53.911 53.911 56.041 -2.130 RESID 11 (K): CB 33.603 33.603 31.837 1.766 RESID 11 (K): H 7.974 7.974 8.536 -0.562 RESID 12 (C): N 118.054 118.054 123.845 -5.791 RESID 12 (C): HA 5.638 5.638 5.394 0.244 RESID 12 (C): CA 56.658 56.658 56.346 0.312 RESID 12 (C): CB 33.625 33.625 31.359 2.266 RESID 12 (C): H 7.256 7.256 9.228 -1.972 RESID 13 (S): N 117.042 117.042 116.669 0.373 RESID 13 (S): HA 5.625 5.625 5.560 0.065 RESID 13 (S): CA 56.017 56.017 57.460 -1.443 RESID 13 (S): CB 66.920 66.920 65.658 1.262 RESID 13 (S): H 9.186 9.186 9.028 0.158 RESID 14 (H): N 119.162 119.162 120.708 -1.546 RESID 14 (H): HA 6.410 6.410 6.245 0.165 RESID 14 (H): CA 54.594 54.594 54.028 0.566 RESID 14 (H): CB 37.623 37.623 34.194 3.429 RESID 14 (H): H 9.902 9.902 9.703 0.199 RESID 15 (I): N 121.809 121.809 120.449 1.360 RESID 15 (I): HA 3.437 3.437 4.098 -0.661 RESID 15 (I): CA 61.876 61.876 59.906 1.970 RESID 15 (I): CB 41.793 41.793 40.918 0.875 RESID 15 (I): H 8.913 8.913 9.134 -0.221 RESID 16 (L): N 129.008 129.008 129.663 -0.655 RESID 16 (L): HA 5.018 5.018 4.953 0.065 RESID 16 (L): CA 52.663 52.663 52.667 -0.004 RESID 16 (L): CB 45.016 45.016 42.603 2.413 RESID 16 (L): H 7.632 7.632 9.047 -1.415 RESID 17 (V): N 117.991 117.991 120.686 -2.695 RESID 17 (V): HA 4.959 4.959 4.578 0.381 RESID 17 (V): CA 58.841 58.841 59.891 -1.050 RESID 17 (V): CB 34.789 34.789 34.738 0.051 RESID 17 (V): H 9.025 9.025 9.204 -0.179 RESID 18 (K): N 119.296 119.296 121.860 -2.564 RESID 18 (K): HA 4.401 4.401 4.227 0.174 RESID 18 (K): CA 59.373 59.373 59.068 0.305 RESID 18 (K): CB 34.310 34.310 32.926 1.384 RESID 18 (K): H 8.781 8.781 8.393 0.388 RESID 19 (K): N 114.107 114.107 118.472 -4.365 RESID 19 (K): HA 4.835 4.835 4.382 0.453 RESID 19 (K): CA 54.725 54.725 53.656 1.069 RESID 19 (K): CB 35.804 35.804 33.744 2.060 RESID 19 (K): H 8.023 8.023 8.382 -0.359 RESID 20 (Q): N 125.662 125.662 122.606 3.056 RESID 20 (Q): HA 4.854 4.854 3.491 1.363 RESID 20 (Q): CA 59.435 59.435 59.201 0.234 RESID 20 (Q): CB 27.969 27.969 27.716 0.253 RESID 20 (Q): H 8.795 8.795 8.379 0.416 RESID 21 (G): CA 46.997 46.997 46.691 0.306 RESID 22 (E): N 119.712 119.712 122.479 -2.767 RESID 22 (E): HA 4.115 4.115 3.995 0.120 RESID 22 (E): CA 58.122 58.122 59.547 -1.425 RESID 22 (E): CB 29.716 29.716 29.362 0.354 RESID 22 (E): H 6.765 6.765 8.291 -1.526 RESID 23 (A): N 124.106 124.106 122.861 1.245 RESID 23 (A): HA 3.768 3.768 3.972 -0.204 RESID 23 (A): CA 54.905 54.905 55.336 -0.431 RESID 23 (A): CB 17.803 17.803 18.556 -0.753 RESID 23 (A): H 7.461 7.461 7.965 -0.504 RESID 24 (L): N 118.772 118.772 119.139 -0.367 RESID 24 (L): HA 4.179 4.179 3.870 0.309 RESID 24 (L): CA 57.837 57.837 57.912 -0.075 RESID 24 (L): CB 41.204 41.204 41.618 -0.414 RESID 24 (L): H 7.989 7.989 8.482 -0.493 RESID 25 (A): N 121.590 121.590 122.309 -0.719 RESID 25 (A): HA 4.196 4.196 3.964 0.232 RESID 25 (A): CA 55.196 55.196 55.282 -0.086 RESID 25 (A): CB 17.897 17.897 18.285 -0.388 RESID 25 (A): H 7.472 7.472 8.425 -0.953 RESID 26 (V): N 118.603 118.603 115.636 2.967 RESID 26 (V): HA 3.270 3.270 3.554 -0.284 RESID 26 (V): CA 67.307 67.307 65.828 1.479 RESID 26 (V): CB 31.412 31.412 31.009 0.403 RESID 26 (V): H 7.633 7.633 8.238 -0.605 RESID 27 (Q): N 117.799 117.799 121.056 -3.257 RESID 27 (Q): HA 3.956 3.956 3.930 0.026 RESID 27 (Q): CA 60.299 60.299 59.663 0.636 RESID 27 (Q): CB 29.820 29.820 28.796 1.024 RESID 27 (Q): H 8.000 8.000 8.249 -0.249 RESID 28 (E): N 118.775 118.775 119.121 -0.346 RESID 28 (E): HA 4.017 4.017 4.004 0.013 RESID 28 (E): CA 59.575 59.575 59.004 0.571 RESID 28 (E): CB 29.610 29.610 29.578 0.032 RESID 28 (E): H 8.107 8.107 8.581 -0.474 RESID 29 (R): N 121.360 121.360 120.281 1.079 RESID 29 (R): HA 4.126 4.126 3.998 0.128 RESID 29 (R): CA 60.074 60.074 59.236 0.838 RESID 29 (R): CB 31.381 31.381 30.180 1.201 RESID 29 (R): H 8.084 8.084 8.223 -0.139 RESID 30 (L): N 120.289 120.289 119.997 0.292 RESID 30 (L): HA 4.335 4.335 4.212 0.123 RESID 30 (L): CA 57.672 57.672 57.829 -0.157 RESID 30 (L): CB 41.740 41.740 41.219 0.521 RESID 30 (L): H 8.379 8.379 8.641 -0.262 RESID 31 (K): N 122.554 122.554 119.207 3.347 RESID 31 (K): HA 4.053 4.053 4.066 -0.013 RESID 31 (K): CA 59.429 59.429 58.817 0.612 RESID 31 (K): CB 32.319 32.319 31.869 0.450 RESID 31 (K): H 8.280 8.280 7.741 0.539 RESID 32 (A): N 119.271 119.271 120.309 -1.038 RESID 32 (A): HA 4.378 4.378 4.274 0.104 RESID 32 (A): CA 52.576 52.576 52.211 0.365 RESID 32 (A): CB 18.821 18.821 18.751 0.070 RESID 32 (A): H 7.557 7.557 7.738 -0.181 RESID 33 (G): N 105.104 105.104 106.269 -1.165 RESID 33 (G): CA 44.745 44.745 44.848 -0.103 RESID 33 (G): H 7.758 7.758 7.937 -0.179 RESID 34 (E): N 121.024 121.024 120.599 0.425 RESID 34 (E): HA 4.279 4.279 4.412 -0.133 RESID 34 (E): CA 58.172 58.172 55.537 2.635 RESID 34 (E): CB 30.736 30.736 30.913 -0.177 RESID 34 (E): H 7.871 7.871 7.622 0.249 RESID 35 (K): N 121.214 121.214 122.970 -1.756 RESID 35 (K): HA 4.265 4.265 4.282 -0.017 RESID 35 (K): CA 56.317 56.317 56.885 -0.568 RESID 35 (K): CB 33.062 33.062 33.073 -0.011 RESID 35 (K): H 8.776 8.776 8.763 0.013 RESID 36 (F): N 125.726 125.726 124.913 0.813 RESID 36 (F): HA 3.643 3.643 4.225 -0.582 RESID 36 (F): CA 62.830 62.830 62.280 0.550 RESID 36 (F): CB 40.295 40.295 39.055 1.240 RESID 36 (F): H 8.972 8.972 8.891 0.081 RESID 37 (G): N 103.959 103.959 106.421 -2.462 RESID 37 (G): CA 47.345 47.345 46.894 0.451 RESID 37 (G): H 9.123 9.123 8.649 0.474 RESID 38 (K): N 120.432 120.432 122.838 -2.406 RESID 38 (K): HA 4.058 4.058 4.032 0.026 RESID 38 (K): CA 59.029 59.029 59.363 -0.334 RESID 38 (K): CB 32.655 32.655 32.380 0.275 RESID 38 (K): H 6.683 6.683 8.053 -1.370 RESID 39 (L): N 119.598 119.598 119.180 0.418 RESID 39 (L): HA 3.907 3.907 4.069 -0.162 RESID 39 (L): CA 57.614 57.614 57.611 0.003 RESID 39 (L): CB 41.744 41.744 40.466 1.278 RESID 39 (L): H 7.754 7.754 8.311 -0.557 RESID 40 (A): N 121.385 121.385 122.466 -1.081 RESID 40 (A): HA 3.772 3.772 3.889 -0.117 RESID 40 (A): CA 55.875 55.875 54.965 0.910 RESID 40 (A): CB 17.185 17.185 18.284 -1.099 RESID 40 (A): H 8.437 8.437 8.271 0.166 RESID 41 (K): N 116.991 116.991 117.311 -0.320 RESID 41 (K): HA 3.922 3.922 4.128 -0.206 RESID 41 (K): CA 59.759 59.759 58.226 1.533 RESID 41 (K): CB 32.611 32.611 32.405 0.206 RESID 41 (K): H 7.681 7.681 8.147 -0.466 RESID 42 (E): N 117.121 117.121 117.617 -0.496 RESID 42 (E): HA 4.028 4.028 4.142 -0.114 RESID 42 (E): CA 59.060 59.060 58.325 0.735 RESID 42 (E): CB 31.495 31.495 30.268 1.227 RESID 42 (E): H 7.796 7.796 8.028 -0.232 RESID 43 (L): N 112.754 112.754 118.221 -5.467 RESID 43 (L): HA 4.539 4.539 4.393 0.146 RESID 43 (L): CA 55.177 55.177 55.247 -0.070 RESID 43 (L): CB 45.062 45.062 43.768 1.294 RESID 43 (L): H 8.305 8.305 8.193 0.112 RESID 44 (S): N 110.514 110.514 114.686 -4.172 RESID 44 (S): HA 4.707 4.707 4.217 0.490 RESID 44 (S): CA 57.490 57.490 59.704 -2.214 RESID 44 (S): CB 65.461 65.461 63.626 1.835 RESID 44 (S): H 8.255 8.255 7.623 0.632 RESID 45 (I): N 120.438 120.438 118.627 1.811 RESID 45 (I): HA 4.419 4.419 4.288 0.131 RESID 45 (I): CA 61.859 61.859 60.322 1.537 RESID 45 (I): CB 37.129 37.129 38.129 -1.000 RESID 45 (I): H 9.238 9.238 8.690 0.548 RESID 46 (D): N 120.068 120.068 123.039 -2.971 RESID 46 (D): HA 4.378 4.378 4.637 -0.259 RESID 46 (D): CA 52.752 52.752 53.130 -0.378 RESID 46 (D): CB 40.416 40.416 40.503 -0.087 RESID 46 (D): H 7.488 7.488 7.402 0.086 RESID 47 (G): N 114.910 114.910 114.077 0.833 RESID 47 (G): CA 47.318 47.318 47.163 0.155 RESID 47 (G): H 8.562 8.562 8.080 0.482 RESID 48 (G): N 106.725 106.725 110.316 -3.591 RESID 48 (G): CA 46.626 46.626 47.223 -0.597 RESID 48 (G): H 8.328 8.328 8.276 0.052 RESID 49 (S): N 110.646 110.646 118.276 -7.630 RESID 49 (S): HA 4.560 4.560 4.235 0.325 RESID 49 (S): CA 59.559 59.559 61.477 -1.918 RESID 49 (S): CB 65.469 65.469 63.488 1.981 RESID 49 (S): H 7.255 7.255 8.677 -1.422 RESID 50 (A): N 130.821 130.821 126.188 4.633 RESID 50 (A): HA 3.826 3.826 3.998 -0.172 RESID 50 (A): CA 56.870 56.870 55.016 1.854 RESID 50 (A): CB 19.385 19.385 18.192 1.193 RESID 50 (A): H 8.571 8.571 8.736 -0.165 RESID 51 (K): N 110.700 110.700 116.780 -6.080 RESID 51 (K): HA 4.237 4.237 4.102 0.135 RESID 51 (K): CA 57.587 57.587 58.315 -0.728 RESID 51 (K): CB 32.118 32.118 32.275 -0.157 RESID 51 (K): H 7.761 7.761 8.556 -0.795 RESID 52 (R): N 120.280 120.280 117.281 2.999 RESID 52 (R): HA 4.787 4.787 4.498 0.289 RESID 52 (R): CA 54.202 54.202 55.377 -1.175 RESID 52 (R): CB 29.504 29.504 30.348 -0.844 RESID 52 (R): H 7.650 7.650 7.585 0.065 RESID 53 (D): N 117.809 117.809 118.493 -0.684 RESID 53 (D): HA 4.401 4.401 4.383 0.018 RESID 53 (D): CA 56.347 56.347 56.073 0.274 RESID 53 (D): CB 38.622 38.622 39.425 -0.803 RESID 53 (D): H 8.157 8.157 8.622 -0.465 RESID 54 (G): N 104.041 104.041 103.430 0.611 RESID 54 (G): CA 45.628 45.628 45.875 -0.247 RESID 54 (G): H 8.279 8.279 9.003 -0.724 RESID 55 (S): N 113.436 113.436 118.334 -4.898 RESID 55 (S): HA 4.578 4.578 4.380 0.198 RESID 55 (S): CA 59.851 59.851 59.783 0.068 RESID 55 (S): CB 64.102 64.102 63.390 0.712 RESID 55 (S): H 7.524 7.524 8.064 -0.540 RESID 56 (L): N 126.328 126.328 125.822 0.506 RESID 56 (L): HA 4.491 4.491 4.382 0.109 RESID 56 (L): CA 54.138 54.138 54.737 -0.599 RESID 56 (L): CB 43.260 43.260 42.628 0.632 RESID 56 (L): H 8.818 8.818 8.785 0.033 RESID 57 (G): N 107.077 107.077 106.714 0.363 RESID 57 (G): CA 45.195 45.195 44.965 0.230 RESID 57 (G): H 8.072 8.072 7.842 0.230 RESID 58 (Y): N 115.734 115.734 121.637 -5.903 RESID 58 (Y): HA 5.191 5.191 4.758 0.433 RESID 58 (Y): CA 57.850 57.850 58.328 -0.478 RESID 58 (Y): CB 40.674 40.674 38.895 1.779 RESID 58 (Y): H 8.348 8.348 8.516 -0.168 RESID 59 (F): N 118.174 118.174 118.959 -0.785 RESID 59 (F): HA 5.037 5.037 5.000 0.037 RESID 59 (F): CA 56.315 56.315 56.236 0.079 RESID 59 (F): CB 41.590 41.590 41.742 -0.152 RESID 59 (F): H 9.136 9.136 8.250 0.886 RESID 60 (G): N 106.839 106.839 108.222 -1.383 RESID 60 (G): CA 43.161 43.161 43.320 -0.159 RESID 60 (G): H 8.594 8.594 8.553 0.041 RESID 61 (R): N 119.161 119.161 119.804 -0.643 RESID 61 (R): HA 4.003 4.003 4.187 -0.184 RESID 61 (R): CA 57.419 57.419 58.312 -0.893 RESID 61 (R): CB 30.298 30.298 30.317 -0.019 RESID 61 (R): H 8.833 8.833 8.783 0.050 RESID 62 (G): N 112.714 112.714 114.787 -2.073 RESID 62 (G): CA 45.501 45.501 45.197 0.304 RESID 62 (G): H 10.418 10.418 10.173 0.245 RESID 63 (K): N 120.687 120.687 120.195 0.492 RESID 63 (K): HA 4.386 4.386 4.241 0.145 RESID 63 (K): CA 57.120 57.120 57.696 -0.576 RESID 63 (K): CB 34.862 34.862 32.904 1.958 RESID 63 (K): H 7.706 7.706 7.989 -0.282 RESID 64 (M): N 117.704 117.704 117.496 0.208 RESID 64 (M): HA 4.608 4.608 4.403 0.205 RESID 64 (M): CA 51.959 51.959 52.702 -0.743 RESID 64 (M): CB 33.012 33.012 33.668 -0.656 RESID 64 (M): H 9.046 9.046 7.959 1.087 RESID 65 (V): N 113.540 113.540 117.740 -4.200 RESID 65 (V): HA 4.213 4.213 4.046 0.167 RESID 65 (V): CA 62.340 62.340 61.536 0.804 RESID 65 (V): CB 32.801 32.801 32.874 -0.073 RESID 65 (V): H 8.043 8.043 8.124 -0.081 RESID 66 (K): N 124.592 124.592 127.084 -2.492 RESID 66 (K): HA 4.203 4.203 4.113 0.090 RESID 66 (K): CA 61.422 61.422 61.832 -0.410 RESID 66 (K): CB 30.433 30.433 30.422 0.011 RESID 66 (K): H 8.877 8.877 8.972 -0.095 RESID 67 (P): HA 4.451 4.451 4.217 0.234 RESID 67 (P): CA 66.049 66.049 66.189 -0.140 RESID 67 (P): CB 31.251 31.251 31.440 -0.189 RESID 68 (F): N 115.149 115.149 118.884 -3.735 RESID 68 (F): HA 3.687 3.687 3.997 -0.310 RESID 68 (F): CA 60.756 60.756 61.862 -1.106 RESID 68 (F): CB 40.182 40.182 38.930 1.252 RESID 68 (F): H 6.997 6.997 7.986 -0.989 RESID 69 (E): N 119.933 119.933 119.612 0.321 RESID 69 (E): HA 3.996 3.996 4.112 -0.116 RESID 69 (E): CA 60.964 60.964 60.192 0.772 RESID 69 (E): CB 30.925 30.925 29.624 1.301 RESID 69 (E): H 8.562 8.562 8.507 0.055 RESID 70 (D): N 116.956 116.956 120.643 -3.687 RESID 70 (D): HA 4.385 4.385 4.524 -0.139 RESID 70 (D): CA 57.173 57.173 58.069 -0.896 RESID 70 (D): CB 40.188 40.188 40.535 -0.346 RESID 70 (D): H 9.074 9.074 8.773 0.301 RESID 71 (A): N 117.745 117.745 122.185 -4.440 RESID 71 (A): HA 4.172 4.172 3.950 0.222 RESID 71 (A): CA 54.315 54.315 55.008 -0.693 RESID 71 (A): CB 20.502 20.502 18.394 2.108 RESID 71 (A): H 6.888 6.888 7.955 -1.067 RESID 72 (A): N 120.783 120.783 121.819 -1.036 RESID 72 (A): HA 3.746 3.746 3.856 -0.110 RESID 72 (A): CA 55.393 55.393 54.576 0.817 RESID 72 (A): CB 19.084 19.084 18.581 0.503 RESID 72 (A): H 8.860 8.860 8.080 0.780 RESID 73 (F): N 110.353 110.353 117.049 -6.696 RESID 73 (F): HA 4.021 4.021 4.166 -0.145 RESID 73 (F): CA 61.566 61.566 62.169 -0.603 RESID 73 (F): CB 38.327 38.327 38.782 -0.455 RESID 73 (F): H 8.275 8.275 8.329 -0.054 RESID 74 (R): N 116.189 116.189 119.509 -3.320 RESID 74 (R): HA 4.474 4.474 4.116 0.358 RESID 74 (R): CA 56.367 56.367 59.196 -2.829 RESID 74 (R): CB 31.700 31.700 30.198 1.502 RESID 74 (R): H 7.047 7.047 7.594 -0.547 RESID 75 (L): N 119.425 119.425 118.132 1.293 RESID 75 (L): HA 4.279 4.279 4.449 -0.170 RESID 75 (L): CA 55.001 55.001 54.340 0.661 RESID 75 (L): CB 43.145 43.145 40.615 2.530 RESID 75 (L): H 7.033 7.033 7.507 -0.474 RESID 76 (Q): N 121.205 121.205 119.396 1.809 RESID 76 (Q): HA 4.407 4.407 3.976 0.431 RESID 76 (Q): CA 54.459 54.459 57.910 -3.450 RESID 76 (Q): CB 29.620 29.620 27.988 1.632 RESID 76 (Q): H 9.087 9.087 7.686 1.401 RESID 77 (V): N 121.809 121.809 116.161 5.648 RESID 77 (V): HA 4.403 4.403 3.806 0.597 RESID 77 (V): CA 67.583 67.583 63.001 4.582 RESID 77 (V): CB 28.616 28.616 31.813 -3.197 RESID 77 (V): H 8.901 8.901 7.523 1.378 RESID 78 (G): N 117.559 117.559 108.098 9.461 RESID 78 (G): CA 45.133 45.133 44.807 0.326 RESID 78 (G): H 9.049 9.049 8.057 0.992 RESID 79 (E): N 122.304 122.304 118.982 3.322 RESID 79 (E): HA 4.267 4.267 4.644 -0.377 RESID 79 (E): CA 56.547 56.547 53.836 2.711 RESID 79 (E): CB 32.290 32.290 32.541 -0.251 RESID 79 (E): H 8.093 8.093 7.599 0.494 RESID 80 (V): N 122.253 122.253 122.456 -0.203 RESID 80 (V): HA 5.046 5.046 4.358 0.688 RESID 80 (V): CA 60.322 60.322 62.242 -1.921 RESID 80 (V): CB 33.557 33.557 32.376 1.181 RESID 80 (V): H 8.133 8.133 8.338 -0.205 RESID 81 (S): N 125.484 125.484 123.319 2.165 RESID 81 (S): HA 4.346 4.346 4.468 -0.122 RESID 81 (S): CA 59.316 59.316 58.472 0.844 RESID 81 (S): CB 65.988 65.988 64.541 1.447 RESID 81 (S): H 9.927 9.927 8.830 1.097 RESID 82 (E): N 116.381 116.381 121.344 -4.963 RESID 82 (E): HA 4.623 4.623 4.509 0.114 RESID 82 (E): CA 55.651 55.651 54.844 0.807 RESID 82 (E): CB 28.330 28.330 29.421 -1.091 RESID 82 (E): H 7.986 7.986 8.561 -0.575 RESID 83 (P): HA 4.733 4.733 4.507 0.226 RESID 83 (P): CA 63.682 63.682 63.604 0.078 RESID 83 (P): CB 31.442 31.442 31.911 -0.469 RESID 84 (V): N 127.594 127.594 126.441 1.153 RESID 84 (V): HA 4.361 4.361 4.301 0.060 RESID 84 (V): CA 61.251 61.251 60.784 0.467 RESID 84 (V): CB 35.610 35.610 32.583 3.027 RESID 84 (V): H 9.630 9.630 9.172 0.458 RESID 85 (K): N 130.184 130.184 130.655 -0.471 RESID 85 (K): HA 4.280 4.280 4.687 -0.407 RESID 85 (K): CA 56.161 56.161 55.695 0.466 RESID 85 (K): CB 33.684 33.684 33.293 0.391 RESID 85 (K): H 8.827 8.827 8.762 0.065 RESID 86 (S): N 125.071 125.071 121.181 3.890 RESID 86 (S): HA 4.925 4.925 4.890 0.035 RESID 86 (S): CA 56.939 56.939 56.793 0.146 RESID 86 (S): CB 67.836 67.836 66.572 1.264 RESID 86 (S): H 9.594 9.594 8.760 0.834 RESID 87 (E): N 118.510 118.510 119.795 -1.285 RESID 87 (E): HA 4.120 4.120 4.039 0.081 RESID 87 (E): CA 58.085 58.085 58.465 -0.380 RESID 87 (E): CB 29.380 29.380 29.306 0.074 RESID 87 (E): H 9.615 9.615 9.049 0.566 RESID 88 (F): N 118.385 118.385 118.917 -0.532 RESID 88 (F): HA 4.539 4.539 4.274 0.265 RESID 88 (F): CA 58.501 58.501 59.804 -1.304 RESID 88 (F): CB 40.159 40.159 39.973 0.186 RESID 88 (F): H 8.817 8.817 7.986 0.831 RESID 89 (G): N 107.269 107.269 105.308 1.961 RESID 89 (G): CA 45.088 45.088 44.786 0.302 RESID 89 (G): H 7.405 7.405 7.887 -0.482 RESID 90 (Y): N 119.181 119.181 122.094 -2.913 RESID 90 (Y): HA 5.080 5.080 5.554 -0.474 RESID 90 (Y): CA 57.336 57.336 56.950 0.385 RESID 90 (Y): CB 41.829 41.829 40.801 1.028 RESID 90 (Y): H 9.119 9.119 8.072 1.047 RESID 91 (H): N 120.399 120.399 121.865 -1.466 RESID 91 (H): HA 5.557 5.557 5.644 -0.087 RESID 91 (H): CA 54.446 54.446 54.153 0.293 RESID 91 (H): CB 31.297 31.297 33.330 -2.033 RESID 91 (H): H 9.879 9.879 9.503 0.376 RESID 92 (V): N 122.606 122.606 122.912 -0.306 RESID 92 (V): HA 3.987 3.987 4.483 -0.496 RESID 92 (V): CA 63.928 63.928 62.027 1.901 RESID 92 (V): CB 33.222 33.222 33.591 -0.369 RESID 92 (V): H 9.102 9.102 9.170 -0.068 RESID 93 (I): N 128.087 128.087 128.586 -0.499 RESID 93 (I): HA 4.779 4.779 5.189 -0.410 RESID 93 (I): CA 60.936 60.936 59.807 1.129 RESID 93 (I): CB 41.772 41.772 40.883 0.889 RESID 93 (I): H 8.623 8.623 9.734 -1.111 RESID 94 (K): N 125.877 125.877 127.759 -1.882 RESID 94 (K): HA 5.311 5.311 4.767 0.544 RESID 94 (K): CA 54.233 54.233 53.462 0.771 RESID 94 (K): CB 36.488 36.488 35.259 1.229 RESID 94 (K): H 8.881 8.881 9.171 -0.291 RESID 95 (R): N 126.274 126.274 127.114 -0.840 RESID 95 (R): HA 5.023 5.023 4.308 0.715 RESID 95 (R): CA 56.014 56.014 56.464 -0.450 RESID 95 (R): CB 29.757 29.757 31.028 -1.271 RESID 95 (R): H 7.955 7.955 8.284 -0.329 RESID 96 (L): N 129.551 129.551 128.583 0.968 RESID 96 (L): HA 4.587 4.587 4.408 0.179 RESID 96 (L): CA 54.521 54.521 53.917 0.604 RESID 96 (L): CB 44.384 44.384 44.422 -0.038 RESID 96 (L): H 9.017 9.017 8.685 0.332 N HA C CA CB H RESID 3 (M): ----- -0.120 ----- 0.670 -2.965 ----- RESID 4 (G): ----- ----- ----- 0.267 ----- ----- RESID 5 (S): ----- 0.080 ----- 0.472 -0.310 ----- RESID 7 (A): ----- 0.222 ----- -1.141 1.036 ----- RESID 8 (D): 2.233 0.022 ----- -0.637 0.256 -0.034 RESID 9 (K): -0.482 0.537 ----- 0.475 2.806 0.417 RESID 10 (I): -6.394 0.597 ----- 1.952 4.905 -0.229 RESID 11 (K): -6.206 0.462 ----- -2.130 1.766 -0.562 RESID 12 (C): -5.791 0.244 ----- 0.312 2.266 -1.972 RESID 13 (S): 0.373 0.065 ----- -1.443 1.262 0.158 RESID 14 (H): -1.546 0.165 ----- 0.566 3.429 0.199 RESID 15 (I): 1.360 -0.661 ----- 1.970 0.875 -0.221 RESID 16 (L): -0.655 0.065 ----- -0.004 2.413 -1.415 RESID 17 (V): -2.695 0.381 ----- -1.050 0.051 -0.179 RESID 18 (K): -2.564 0.174 ----- 0.305 1.384 0.388 RESID 19 (K): -4.365 0.453 ----- 1.069 2.060 -0.359 RESID 20 (Q): 3.056 1.363 ----- 0.234 0.253 0.416 RESID 21 (G): ----- ----- ----- 0.306 ----- ----- RESID 22 (E): -2.767 0.120 ----- -1.425 0.354 -1.526 RESID 23 (A): 1.245 -0.204 ----- -0.431 -0.753 -0.504 RESID 24 (L): -0.367 0.309 ----- -0.075 -0.414 -0.493 RESID 25 (A): -0.719 0.232 ----- -0.086 -0.388 -0.953 RESID 26 (V): 2.967 -0.284 ----- 1.479 0.403 -0.605 RESID 27 (Q): -3.257 0.026 ----- 0.636 1.024 -0.249 RESID 28 (E): -0.346 0.013 ----- 0.571 0.032 -0.474 RESID 29 (R): 1.079 0.128 ----- 0.838 1.201 -0.139 RESID 30 (L): 0.292 0.123 ----- -0.157 0.521 -0.262 RESID 31 (K): 3.347 -0.013 ----- 0.612 0.450 0.539 RESID 32 (A): -1.038 0.104 ----- 0.365 0.070 -0.181 RESID 33 (G): -1.165 ----- ----- -0.103 ----- -0.179 RESID 34 (E): 0.425 -0.133 ----- 2.635 -0.177 0.249 RESID 35 (K): -1.756 -0.017 ----- -0.568 -0.011 0.013 RESID 36 (F): 0.813 -0.582 ----- 0.550 1.240 0.081 RESID 37 (G): -2.462 ----- ----- 0.451 ----- 0.474 RESID 38 (K): -2.406 0.026 ----- -0.334 0.275 -1.370 RESID 39 (L): 0.418 -0.162 ----- 0.003 1.278 -0.557 RESID 40 (A): -1.081 -0.117 ----- 0.910 -1.099 0.166 RESID 41 (K): -0.320 -0.206 ----- 1.533 0.206 -0.466 RESID 42 (E): -0.496 -0.114 ----- 0.735 1.227 -0.232 RESID 43 (L): -5.467 0.146 ----- -0.070 1.294 0.112 RESID 44 (S): -4.172 0.490 ----- -2.214 1.835 0.632 RESID 45 (I): 1.811 0.131 ----- 1.537 -1.000 0.548 RESID 46 (D): -2.971 -0.259 ----- -0.378 -0.087 0.086 RESID 47 (G): 0.833 ----- ----- 0.155 ----- 0.482 RESID 48 (G): -3.591 ----- ----- -0.597 ----- 0.052 RESID 49 (S): -7.630 0.325 ----- -1.918 1.981 -1.422 RESID 50 (A): 4.633 -0.172 ----- 1.854 1.193 -0.165 RESID 51 (K): -6.080 0.135 ----- -0.728 -0.157 -0.795 RESID 52 (R): 2.999 0.289 ----- -1.175 -0.844 0.065 RESID 53 (D): -0.684 0.018 ----- 0.274 -0.803 -0.465 RESID 54 (G): 0.611 ----- ----- -0.247 ----- -0.724 RESID 55 (S): -4.898 0.198 ----- 0.068 0.712 -0.540 RESID 56 (L): 0.506 0.109 ----- -0.599 0.632 0.033 RESID 57 (G): 0.363 ----- ----- 0.230 ----- 0.230 RESID 58 (Y): -5.903 0.433 ----- -0.478 1.779 -0.168 RESID 59 (F): -0.785 0.037 ----- 0.079 -0.152 0.886 RESID 60 (G): -1.383 ----- ----- -0.159 ----- 0.041 RESID 61 (R): -0.643 -0.184 ----- -0.893 -0.019 0.050 RESID 62 (G): -2.073 ----- ----- 0.304 ----- 0.245 RESID 63 (K): 0.492 0.145 ----- -0.576 1.958 -0.282 RESID 64 (M): 0.208 0.205 ----- -0.743 -0.656 1.087 RESID 65 (V): -4.200 0.167 ----- 0.804 -0.073 -0.081 RESID 66 (K): -2.492 0.090 ----- -0.410 0.011 -0.095 RESID 67 (P): ----- 0.234 ----- -0.140 -0.189 ----- RESID 68 (F): -3.735 -0.310 ----- -1.106 1.252 -0.989 RESID 69 (E): 0.321 -0.116 ----- 0.772 1.301 0.055 RESID 70 (D): -3.687 -0.139 ----- -0.896 -0.346 0.301 RESID 71 (A): -4.440 0.222 ----- -0.693 2.108 -1.067 RESID 72 (A): -1.036 -0.110 ----- 0.817 0.503 0.780 RESID 73 (F): -6.696 -0.145 ----- -0.603 -0.455 -0.054 RESID 74 (R): -3.320 0.358 ----- -2.829 1.502 -0.547 RESID 75 (L): 1.293 -0.170 ----- 0.661 2.530 -0.474 RESID 76 (Q): 1.809 0.431 ----- -3.450 1.632 1.401 RESID 77 (V): 5.648 0.597 ----- 4.582 -3.197 1.378 RESID 78 (G): 9.461 ----- ----- 0.326 ----- 0.992 RESID 79 (E): 3.322 -0.377 ----- 2.711 -0.251 0.494 RESID 80 (V): -0.203 0.688 ----- -1.921 1.181 -0.205 RESID 81 (S): 2.165 -0.122 ----- 0.844 1.447 1.097 RESID 82 (E): -4.963 0.114 ----- 0.807 -1.091 -0.575 RESID 83 (P): ----- 0.226 ----- 0.078 -0.469 ----- RESID 84 (V): 1.153 0.060 ----- 0.467 3.027 0.458 RESID 85 (K): -0.471 -0.407 ----- 0.466 0.391 0.065 RESID 86 (S): 3.890 0.035 ----- 0.146 1.264 0.834 RESID 87 (E): -1.285 0.081 ----- -0.380 0.074 0.566 RESID 88 (F): -0.532 0.265 ----- -1.304 0.186 0.831 RESID 89 (G): 1.961 ----- ----- 0.302 ----- -0.482 RESID 90 (Y): -2.913 -0.474 ----- 0.385 1.028 1.047 RESID 91 (H): -1.466 -0.087 ----- 0.293 -2.033 0.376 RESID 92 (V): -0.306 -0.496 ----- 1.901 -0.369 -0.068 RESID 93 (I): -0.499 -0.410 ----- 1.129 0.889 -1.111 RESID 94 (K): -1.882 0.544 ----- 0.771 1.229 -0.291 RESID 95 (R): -0.840 0.715 ----- -0.450 -1.271 -0.329 RESID 96 (L): 0.968 0.179 ----- 0.604 -0.038 0.332 DATA CS_STAT_INFO N RMS: 3.100 ppm Count: 86 Average Difference: 0.908 +/- 2.982 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 106 Average Difference: -0.135 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.152 ppm Count: 94 Average Difference: -0.095 +/- 1.155 ppm DATA CS_STAT_INFO CB RMS: 1.409 ppm Count: 82 Average Difference: -0.563 +/- 1.300 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 86 Average Difference: 0.063 +/- 0.652 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.470 4.470 4.549 -0.079 RESID 2 (P): CA 63.246 63.246 62.652 0.594 RESID 2 (P): CB 32.388 32.388 32.558 -0.170 RESID 3 (M): HA 4.476 4.476 4.289 0.187 RESID 3 (M): CA 56.002 56.002 55.246 0.756 RESID 3 (M): CB 32.025 32.025 32.231 -0.206 RESID 4 (G): CA 45.433 45.433 45.286 0.147 RESID 5 (S): HA 4.427 4.427 4.416 0.011 RESID 5 (S): CA 58.631 58.631 57.822 0.809 RESID 5 (S): CB 64.117 64.117 63.915 0.202 RESID 7 (A): HA 4.425 4.425 4.317 0.108 RESID 7 (A): CA 52.645 52.645 52.695 -0.050 RESID 7 (A): CB 19.616 19.616 16.934 2.682 RESID 8 (D): N 119.103 119.103 117.606 1.497 RESID 8 (D): HA 4.621 4.621 4.584 0.037 RESID 8 (D): CA 55.170 55.170 54.022 1.148 RESID 8 (D): CB 41.375 41.375 40.455 0.920 RESID 8 (D): H 8.353 8.353 8.035 0.318 RESID 9 (K): N 117.781 117.781 117.496 0.285 RESID 9 (K): HA 4.966 4.966 4.542 0.424 RESID 9 (K): CA 55.367 55.367 54.044 1.323 RESID 9 (K): CB 36.080 36.080 36.236 -0.156 RESID 9 (K): H 7.858 7.858 7.125 0.733 RESID 10 (I): N 114.675 114.675 120.793 -6.118 RESID 10 (I): HA 4.514 4.514 4.085 0.429 RESID 10 (I): CA 59.560 59.560 58.132 1.428 RESID 10 (I): CB 42.395 42.395 36.671 5.724 RESID 10 (I): H 8.254 8.254 8.388 -0.134 RESID 11 (K): N 121.626 121.626 128.853 -7.227 RESID 11 (K): HA 4.791 4.791 4.721 0.070 RESID 11 (K): CA 53.911 53.911 55.980 -2.068 RESID 11 (K): CB 33.603 33.603 32.252 1.351 RESID 11 (K): H 7.974 7.974 8.436 -0.462 RESID 12 (C): N 118.054 118.054 123.134 -5.080 RESID 12 (C): HA 5.638 5.638 5.392 0.246 RESID 12 (C): CA 56.658 56.658 56.050 0.609 RESID 12 (C): CB 33.625 33.625 31.050 2.575 RESID 12 (C): H 7.256 7.256 9.248 -1.992 RESID 13 (S): N 117.042 117.042 115.429 1.613 RESID 13 (S): HA 5.625 5.625 5.819 -0.194 RESID 13 (S): CA 56.017 56.017 56.917 -0.900 RESID 13 (S): CB 66.920 66.920 65.923 0.997 RESID 13 (S): H 9.186 9.186 9.068 0.118 RESID 14 (H): N 119.162 119.162 120.030 -0.868 RESID 14 (H): HA 6.410 6.410 6.189 0.221 RESID 14 (H): CA 54.594 54.594 53.933 0.661 RESID 14 (H): CB 37.623 37.623 34.251 3.372 RESID 14 (H): H 9.902 9.902 9.604 0.298 RESID 15 (I): N 121.809 121.809 121.810 -0.001 RESID 15 (I): HA 3.437 3.437 4.096 -0.659 RESID 15 (I): CA 61.876 61.876 59.818 2.058 RESID 15 (I): CB 41.793 41.793 41.284 0.509 RESID 15 (I): H 8.913 8.913 9.163 -0.250 RESID 16 (L): N 129.008 129.008 130.065 -1.057 RESID 16 (L): HA 5.018 5.018 5.082 -0.064 RESID 16 (L): CA 52.663 52.663 53.578 -0.915 RESID 16 (L): CB 45.016 45.016 43.509 1.507 RESID 16 (L): H 7.632 7.632 8.358 -0.726 RESID 17 (V): N 117.991 117.991 121.768 -3.777 RESID 17 (V): HA 4.959 4.959 4.666 0.293 RESID 17 (V): CA 58.841 58.841 59.242 -0.401 RESID 17 (V): CB 34.789 34.789 35.316 -0.527 RESID 17 (V): H 9.025 9.025 9.230 -0.205 RESID 18 (K): N 119.296 119.296 121.428 -2.132 RESID 18 (K): HA 4.401 4.401 4.197 0.204 RESID 18 (K): CA 59.373 59.373 59.348 0.025 RESID 18 (K): CB 34.310 34.310 32.904 1.406 RESID 18 (K): H 8.781 8.781 8.380 0.401 RESID 19 (K): N 114.107 114.107 118.085 -3.978 RESID 19 (K): HA 4.835 4.835 4.385 0.450 RESID 19 (K): CA 54.725 54.725 54.497 0.228 RESID 19 (K): CB 35.804 35.804 34.390 1.414 RESID 19 (K): H 8.023 8.023 8.324 -0.301 RESID 20 (Q): N 125.662 125.662 121.965 3.697 RESID 20 (Q): HA 4.854 4.854 3.765 1.089 RESID 20 (Q): CA 59.435 59.435 59.536 -0.101 RESID 20 (Q): CB 27.969 27.969 28.223 -0.254 RESID 20 (Q): H 8.795 8.795 8.554 0.241 RESID 21 (G): CA 46.997 46.997 46.949 0.048 RESID 22 (E): N 119.712 119.712 122.521 -2.809 RESID 22 (E): HA 4.115 4.115 4.024 0.091 RESID 22 (E): CA 58.122 58.122 59.516 -1.394 RESID 22 (E): CB 29.716 29.716 29.377 0.339 RESID 22 (E): H 6.765 6.765 8.354 -1.589 RESID 23 (A): N 124.106 124.106 123.401 0.705 RESID 23 (A): HA 3.768 3.768 4.010 -0.242 RESID 23 (A): CA 54.905 54.905 55.504 -0.599 RESID 23 (A): CB 17.803 17.803 18.392 -0.589 RESID 23 (A): H 7.461 7.461 8.197 -0.736 RESID 24 (L): N 118.772 118.772 119.749 -0.977 RESID 24 (L): HA 4.179 4.179 4.368 -0.189 RESID 24 (L): CA 57.837 57.837 57.432 0.405 RESID 24 (L): CB 41.204 41.204 40.559 0.645 RESID 24 (L): H 7.989 7.989 8.494 -0.505 RESID 25 (A): N 121.590 121.590 122.742 -1.152 RESID 25 (A): HA 4.196 4.196 3.990 0.206 RESID 25 (A): CA 55.196 55.196 55.592 -0.396 RESID 25 (A): CB 17.897 17.897 18.209 -0.312 RESID 25 (A): H 7.472 7.472 8.562 -1.090 RESID 26 (V): N 118.603 118.603 117.006 1.597 RESID 26 (V): HA 3.270 3.270 3.627 -0.357 RESID 26 (V): CA 67.307 67.307 65.522 1.784 RESID 26 (V): CB 31.412 31.412 30.173 1.239 RESID 26 (V): H 7.633 7.633 8.456 -0.823 RESID 27 (Q): N 117.799 117.799 120.455 -2.656 RESID 27 (Q): HA 3.956 3.956 3.983 -0.027 RESID 27 (Q): CA 60.299 60.299 59.453 0.846 RESID 27 (Q): CB 29.820 29.820 28.406 1.414 RESID 27 (Q): H 8.000 8.000 8.438 -0.438 RESID 28 (E): N 118.775 118.775 118.486 0.289 RESID 28 (E): HA 4.017 4.017 4.097 -0.080 RESID 28 (E): CA 59.575 59.575 58.718 0.857 RESID 28 (E): CB 29.610 29.610 29.413 0.197 RESID 28 (E): H 8.107 8.107 8.384 -0.277 RESID 29 (R): N 121.360 121.360 119.873 1.487 RESID 29 (R): HA 4.126 4.126 4.023 0.103 RESID 29 (R): CA 60.074 60.074 59.130 0.944 RESID 29 (R): CB 31.381 31.381 30.173 1.208 RESID 29 (R): H 8.084 8.084 8.260 -0.176 RESID 30 (L): N 120.289 120.289 119.787 0.502 RESID 30 (L): HA 4.335 4.335 4.203 0.132 RESID 30 (L): CA 57.672 57.672 58.057 -0.385 RESID 30 (L): CB 41.740 41.740 41.098 0.642 RESID 30 (L): H 8.379 8.379 8.848 -0.469 RESID 31 (K): N 122.554 122.554 118.440 4.114 RESID 31 (K): HA 4.053 4.053 4.139 -0.086 RESID 31 (K): CA 59.429 59.429 57.906 1.523 RESID 31 (K): CB 32.319 32.319 31.176 1.143 RESID 31 (K): H 8.280 8.280 7.593 0.687 RESID 32 (A): N 119.271 119.271 120.714 -1.443 RESID 32 (A): HA 4.378 4.378 4.304 0.074 RESID 32 (A): CA 52.576 52.576 52.363 0.213 RESID 32 (A): CB 18.821 18.821 19.008 -0.187 RESID 32 (A): H 7.557 7.557 8.080 -0.523 RESID 33 (G): N 105.104 105.104 106.048 -0.944 RESID 33 (G): CA 44.745 44.745 44.802 -0.057 RESID 33 (G): H 7.758 7.758 7.866 -0.108 RESID 34 (E): N 121.024 121.024 119.724 1.300 RESID 34 (E): HA 4.279 4.279 4.353 -0.074 RESID 34 (E): CA 58.172 58.172 55.845 2.327 RESID 34 (E): CB 30.736 30.736 30.610 0.126 RESID 34 (E): H 7.871 7.871 7.978 -0.107 RESID 35 (K): N 121.214 121.214 123.139 -1.925 RESID 35 (K): HA 4.265 4.265 4.310 -0.045 RESID 35 (K): CA 56.317 56.317 56.346 -0.029 RESID 35 (K): CB 33.062 33.062 33.317 -0.255 RESID 35 (K): H 8.776 8.776 8.611 0.165 RESID 36 (F): N 125.726 125.726 127.072 -1.346 RESID 36 (F): HA 3.643 3.643 4.204 -0.561 RESID 36 (F): CA 62.830 62.830 61.950 0.880 RESID 36 (F): CB 40.295 40.295 39.068 1.227 RESID 36 (F): H 8.972 8.972 8.970 0.002 RESID 37 (G): N 103.959 103.959 105.545 -1.586 RESID 37 (G): CA 47.345 47.345 46.984 0.361 RESID 37 (G): H 9.123 9.123 8.815 0.308 RESID 38 (K): N 120.432 120.432 121.526 -1.094 RESID 38 (K): HA 4.058 4.058 4.024 0.034 RESID 38 (K): CA 59.029 59.029 58.792 0.237 RESID 38 (K): CB 32.655 32.655 32.089 0.566 RESID 38 (K): H 6.683 6.683 7.715 -1.032 RESID 39 (L): N 119.598 119.598 119.043 0.555 RESID 39 (L): HA 3.907 3.907 4.020 -0.113 RESID 39 (L): CA 57.614 57.614 57.822 -0.208 RESID 39 (L): CB 41.744 41.744 41.175 0.569 RESID 39 (L): H 7.754 7.754 8.182 -0.428 RESID 40 (A): N 121.385 121.385 122.936 -1.551 RESID 40 (A): HA 3.772 3.772 3.852 -0.080 RESID 40 (A): CA 55.875 55.875 54.925 0.950 RESID 40 (A): CB 17.185 17.185 18.300 -1.115 RESID 40 (A): H 8.437 8.437 8.489 -0.052 RESID 41 (K): N 116.991 116.991 117.021 -0.030 RESID 41 (K): HA 3.922 3.922 4.034 -0.112 RESID 41 (K): CA 59.759 59.759 59.463 0.296 RESID 41 (K): CB 32.611 32.611 32.433 0.178 RESID 41 (K): H 7.681 7.681 7.948 -0.267 RESID 42 (E): N 117.121 117.121 117.988 -0.867 RESID 42 (E): HA 4.028 4.028 4.123 -0.095 RESID 42 (E): CA 59.060 59.060 58.391 0.669 RESID 42 (E): CB 31.495 31.495 30.135 1.360 RESID 42 (E): H 7.796 7.796 7.758 0.038 RESID 43 (L): N 112.754 112.754 117.898 -5.144 RESID 43 (L): HA 4.539 4.539 4.186 0.352 RESID 43 (L): CA 55.177 55.177 56.230 -1.053 RESID 43 (L): CB 45.062 45.062 42.915 2.147 RESID 43 (L): H 8.305 8.305 8.207 0.098 RESID 44 (S): N 110.514 110.514 112.531 -2.017 RESID 44 (S): HA 4.707 4.707 4.487 0.220 RESID 44 (S): CA 57.490 57.490 59.363 -1.873 RESID 44 (S): CB 65.461 65.461 63.648 1.812 RESID 44 (S): H 8.255 8.255 7.419 0.836 RESID 45 (I): N 120.438 120.438 116.545 3.893 RESID 45 (I): HA 4.419 4.419 4.167 0.252 RESID 45 (I): CA 61.859 61.859 60.983 0.876 RESID 45 (I): CB 37.129 37.129 38.040 -0.911 RESID 45 (I): H 9.238 9.238 8.548 0.690 RESID 46 (D): N 120.068 120.068 122.089 -2.021 RESID 46 (D): HA 4.378 4.378 4.671 -0.293 RESID 46 (D): CA 52.752 52.752 52.767 -0.015 RESID 46 (D): CB 40.416 40.416 40.769 -0.353 RESID 46 (D): H 7.488 7.488 7.643 -0.155 RESID 47 (G): N 114.910 114.910 113.500 1.410 RESID 47 (G): CA 47.318 47.318 46.946 0.372 RESID 47 (G): H 8.562 8.562 8.135 0.427 RESID 48 (G): N 106.725 106.725 109.787 -3.062 RESID 48 (G): CA 46.626 46.626 46.925 -0.299 RESID 48 (G): H 8.328 8.328 8.087 0.241 RESID 49 (S): N 110.646 110.646 118.089 -7.443 RESID 49 (S): HA 4.560 4.560 4.219 0.341 RESID 49 (S): CA 59.559 59.559 61.883 -2.324 RESID 49 (S): CB 65.469 65.469 63.045 2.424 RESID 49 (S): H 7.255 7.255 8.670 -1.415 RESID 50 (A): N 130.821 130.821 125.246 5.575 RESID 50 (A): HA 3.826 3.826 4.017 -0.191 RESID 50 (A): CA 56.870 56.870 55.002 1.869 RESID 50 (A): CB 19.385 19.385 18.100 1.285 RESID 50 (A): H 8.571 8.571 8.054 0.517 RESID 51 (K): N 110.700 110.700 116.225 -5.525 RESID 51 (K): HA 4.237 4.237 4.202 0.035 RESID 51 (K): CA 57.587 57.587 57.509 0.078 RESID 51 (K): CB 32.118 32.118 32.199 -0.081 RESID 51 (K): H 7.761 7.761 8.243 -0.482 RESID 52 (R): N 120.280 120.280 117.418 2.862 RESID 52 (R): HA 4.787 4.787 4.592 0.195 RESID 52 (R): CA 54.202 54.202 54.211 -0.009 RESID 52 (R): CB 29.504 29.504 30.180 -0.676 RESID 52 (R): H 7.650 7.650 7.696 -0.046 RESID 53 (D): N 117.809 117.809 119.058 -1.249 RESID 53 (D): HA 4.401 4.401 4.444 -0.043 RESID 53 (D): CA 56.347 56.347 55.761 0.586 RESID 53 (D): CB 38.622 38.622 39.424 -0.802 RESID 53 (D): H 8.157 8.157 8.308 -0.151 RESID 54 (G): N 104.041 104.041 104.436 -0.395 RESID 54 (G): CA 45.628 45.628 46.384 -0.756 RESID 54 (G): H 8.279 8.279 9.116 -0.837 RESID 55 (S): N 113.436 113.436 117.601 -4.165 RESID 55 (S): HA 4.578 4.578 4.479 0.099 RESID 55 (S): CA 59.851 59.851 58.386 1.465 RESID 55 (S): CB 64.102 64.102 62.057 2.045 RESID 55 (S): H 7.524 7.524 8.355 -0.831 RESID 56 (L): N 126.328 126.328 125.604 0.724 RESID 56 (L): HA 4.491 4.491 3.992 0.499 RESID 56 (L): CA 54.138 54.138 56.304 -2.166 RESID 56 (L): CB 43.260 43.260 42.137 1.123 RESID 56 (L): H 8.818 8.818 8.246 0.572 RESID 57 (G): N 107.077 107.077 103.883 3.194 RESID 57 (G): CA 45.195 45.195 44.442 0.753 RESID 57 (G): H 8.072 8.072 7.889 0.183 RESID 58 (Y): N 115.734 115.734 120.359 -4.625 RESID 58 (Y): HA 5.191 5.191 4.948 0.243 RESID 58 (Y): CA 57.850 57.850 56.199 1.651 RESID 58 (Y): CB 40.674 40.674 38.256 2.418 RESID 58 (Y): H 8.348 8.348 7.602 0.746 RESID 59 (F): N 118.174 118.174 118.912 -0.738 RESID 59 (F): HA 5.037 5.037 5.008 0.029 RESID 59 (F): CA 56.315 56.315 56.272 0.043 RESID 59 (F): CB 41.590 41.590 41.699 -0.109 RESID 59 (F): H 9.136 9.136 8.186 0.950 RESID 60 (G): N 106.839 106.839 108.499 -1.660 RESID 60 (G): CA 43.161 43.161 43.438 -0.277 RESID 60 (G): H 8.594 8.594 8.535 0.059 RESID 61 (R): N 119.161 119.161 120.067 -0.906 RESID 61 (R): HA 4.003 4.003 4.327 -0.324 RESID 61 (R): CA 57.419 57.419 57.552 -0.133 RESID 61 (R): CB 30.298 30.298 30.366 -0.068 RESID 61 (R): H 8.833 8.833 8.787 0.046 RESID 62 (G): N 112.714 112.714 113.591 -0.877 RESID 62 (G): CA 45.501 45.501 45.633 -0.132 RESID 62 (G): H 10.418 10.418 9.945 0.473 RESID 63 (K): N 120.687 120.687 120.718 -0.031 RESID 63 (K): HA 4.386 4.386 4.173 0.213 RESID 63 (K): CA 57.120 57.120 57.782 -0.662 RESID 63 (K): CB 34.862 34.862 32.720 2.142 RESID 63 (K): H 7.706 7.706 7.900 -0.194 RESID 64 (M): N 117.704 117.704 117.135 0.569 RESID 64 (M): HA 4.608 4.608 4.472 0.136 RESID 64 (M): CA 51.959 51.959 52.457 -0.498 RESID 64 (M): CB 33.012 33.012 34.431 -1.419 RESID 64 (M): H 9.046 9.046 7.714 1.332 RESID 65 (V): N 113.540 113.540 117.483 -3.943 RESID 65 (V): HA 4.213 4.213 3.988 0.225 RESID 65 (V): CA 62.340 62.340 62.592 -0.251 RESID 65 (V): CB 32.801 32.801 33.025 -0.224 RESID 65 (V): H 8.043 8.043 8.170 -0.127 RESID 66 (K): N 124.592 124.592 126.113 -1.521 RESID 66 (K): HA 4.203 4.203 4.110 0.093 RESID 66 (K): CA 61.422 61.422 61.086 0.336 RESID 66 (K): CB 30.433 30.433 29.606 0.827 RESID 66 (K): H 8.877 8.877 8.859 0.018 RESID 67 (P): HA 4.451 4.451 4.260 0.191 RESID 67 (P): CA 66.049 66.049 66.007 0.042 RESID 67 (P): CB 31.251 31.251 31.380 -0.129 RESID 68 (F): N 115.149 115.149 118.924 -3.775 RESID 68 (F): HA 3.687 3.687 4.031 -0.344 RESID 68 (F): CA 60.756 60.756 61.901 -1.145 RESID 68 (F): CB 40.182 40.182 38.990 1.192 RESID 68 (F): H 6.997 6.997 8.111 -1.114 RESID 69 (E): N 119.933 119.933 119.319 0.614 RESID 69 (E): HA 3.996 3.996 4.116 -0.120 RESID 69 (E): CA 60.964 60.964 59.962 1.002 RESID 69 (E): CB 30.925 30.925 29.587 1.337 RESID 69 (E): H 8.562 8.562 8.355 0.207 RESID 70 (D): N 116.956 116.956 120.402 -3.446 RESID 70 (D): HA 4.385 4.385 4.466 -0.081 RESID 70 (D): CA 57.173 57.173 57.464 -0.291 RESID 70 (D): CB 40.188 40.188 40.764 -0.576 RESID 70 (D): H 9.074 9.074 8.559 0.515 RESID 71 (A): N 117.745 117.745 121.033 -3.288 RESID 71 (A): HA 4.172 4.172 4.144 0.028 RESID 71 (A): CA 54.315 54.315 54.825 -0.510 RESID 71 (A): CB 20.502 20.502 18.317 2.185 RESID 71 (A): H 6.888 6.888 7.911 -1.023 RESID 72 (A): N 120.783 120.783 122.037 -1.254 RESID 72 (A): HA 3.746 3.746 3.796 -0.050 RESID 72 (A): CA 55.393 55.393 54.812 0.581 RESID 72 (A): CB 19.084 19.084 18.617 0.466 RESID 72 (A): H 8.860 8.860 8.126 0.734 RESID 73 (F): N 110.353 110.353 116.831 -6.478 RESID 73 (F): HA 4.021 4.021 4.120 -0.099 RESID 73 (F): CA 61.566 61.566 62.167 -0.601 RESID 73 (F): CB 38.327 38.327 38.761 -0.434 RESID 73 (F): H 8.275 8.275 8.573 -0.298 RESID 74 (R): N 116.189 116.189 119.417 -3.228 RESID 74 (R): HA 4.474 4.474 4.095 0.379 RESID 74 (R): CA 56.367 56.367 59.180 -2.813 RESID 74 (R): CB 31.700 31.700 30.287 1.413 RESID 74 (R): H 7.047 7.047 7.696 -0.649 RESID 75 (L): N 119.425 119.425 118.048 1.377 RESID 75 (L): HA 4.279 4.279 4.434 -0.155 RESID 75 (L): CA 55.001 55.001 55.686 -0.685 RESID 75 (L): CB 43.145 43.145 41.695 1.450 RESID 75 (L): H 7.033 7.033 7.813 -0.780 RESID 76 (Q): N 121.205 121.205 120.141 1.064 RESID 76 (Q): HA 4.407 4.407 3.867 0.540 RESID 76 (Q): CA 54.459 54.459 59.259 -4.800 RESID 76 (Q): CB 29.620 29.620 28.169 1.451 RESID 76 (Q): H 9.087 9.087 7.754 1.333 RESID 77 (V): N 121.809 121.809 118.951 2.858 RESID 77 (V): HA 4.403 4.403 3.737 0.666 RESID 77 (V): CA 67.583 67.583 64.325 3.258 RESID 77 (V): CB 28.616 28.616 32.318 -3.702 RESID 77 (V): H 8.901 8.901 7.401 1.500 RESID 78 (G): N 117.559 117.559 106.556 11.003 RESID 78 (G): CA 45.133 45.133 44.442 0.691 RESID 78 (G): H 9.049 9.049 8.217 0.832 RESID 79 (E): N 122.304 122.304 119.183 3.121 RESID 79 (E): HA 4.267 4.267 4.730 -0.463 RESID 79 (E): CA 56.547 56.547 54.092 2.455 RESID 79 (E): CB 32.290 32.290 33.761 -1.471 RESID 79 (E): H 8.093 8.093 8.180 -0.087 RESID 80 (V): N 122.253 122.253 120.297 1.956 RESID 80 (V): HA 5.046 5.046 4.580 0.466 RESID 80 (V): CA 60.322 60.322 61.408 -1.087 RESID 80 (V): CB 33.557 33.557 32.383 1.174 RESID 80 (V): H 8.133 8.133 8.426 -0.293 RESID 81 (S): N 125.484 125.484 123.794 1.690 RESID 81 (S): HA 4.346 4.346 4.374 -0.028 RESID 81 (S): CA 59.316 59.316 58.551 0.765 RESID 81 (S): CB 65.988 65.988 64.166 1.822 RESID 81 (S): H 9.927 9.927 8.829 1.098 RESID 82 (E): N 116.381 116.381 120.843 -4.462 RESID 82 (E): HA 4.623 4.623 4.365 0.258 RESID 82 (E): CA 55.651 55.651 54.865 0.786 RESID 82 (E): CB 28.330 28.330 28.358 -0.028 RESID 82 (E): H 7.986 7.986 8.453 -0.467 RESID 83 (P): HA 4.733 4.733 4.495 0.238 RESID 83 (P): CA 63.682 63.682 63.534 0.148 RESID 83 (P): CB 31.442 31.442 31.994 -0.552 RESID 84 (V): N 127.594 127.594 125.001 2.593 RESID 84 (V): HA 4.361 4.361 4.400 -0.039 RESID 84 (V): CA 61.251 61.251 61.566 -0.314 RESID 84 (V): CB 35.610 35.610 32.944 2.666 RESID 84 (V): H 9.630 9.630 9.327 0.303 RESID 85 (K): N 130.184 130.184 130.785 -0.601 RESID 85 (K): HA 4.280 4.280 4.594 -0.314 RESID 85 (K): CA 56.161 56.161 56.106 0.055 RESID 85 (K): CB 33.684 33.684 33.541 0.143 RESID 85 (K): H 8.827 8.827 8.903 -0.076 RESID 86 (S): N 125.071 125.071 122.272 2.799 RESID 86 (S): HA 4.925 4.925 4.854 0.071 RESID 86 (S): CA 56.939 56.939 56.910 0.029 RESID 86 (S): CB 67.836 67.836 66.222 1.615 RESID 86 (S): H 9.594 9.594 8.983 0.611 RESID 87 (E): N 118.510 118.510 119.845 -1.335 RESID 87 (E): HA 4.120 4.120 4.012 0.108 RESID 87 (E): CA 58.085 58.085 58.463 -0.378 RESID 87 (E): CB 29.380 29.380 28.966 0.414 RESID 87 (E): H 9.615 9.615 8.992 0.623 RESID 88 (F): N 118.385 118.385 119.599 -1.214 RESID 88 (F): HA 4.539 4.539 4.291 0.248 RESID 88 (F): CA 58.501 58.501 59.706 -1.205 RESID 88 (F): CB 40.159 40.159 39.854 0.305 RESID 88 (F): H 8.817 8.817 7.762 1.055 RESID 89 (G): N 107.269 107.269 103.949 3.320 RESID 89 (G): CA 45.088 45.088 44.755 0.333 RESID 89 (G): H 7.405 7.405 7.511 -0.106 RESID 90 (Y): N 119.181 119.181 121.161 -1.980 RESID 90 (Y): HA 5.080 5.080 5.566 -0.486 RESID 90 (Y): CA 57.336 57.336 57.215 0.121 RESID 90 (Y): CB 41.829 41.829 40.780 1.049 RESID 90 (Y): H 9.119 9.119 8.242 0.877 RESID 91 (H): N 120.399 120.399 121.153 -0.754 RESID 91 (H): HA 5.557 5.557 5.676 -0.118 RESID 91 (H): CA 54.446 54.446 53.916 0.530 RESID 91 (H): CB 31.297 31.297 33.596 -2.299 RESID 91 (H): H 9.879 9.879 9.805 0.074 RESID 92 (V): N 122.606 122.606 122.468 0.138 RESID 92 (V): HA 3.987 3.987 4.613 -0.626 RESID 92 (V): CA 63.928 63.928 61.547 2.381 RESID 92 (V): CB 33.222 33.222 34.431 -1.209 RESID 92 (V): H 9.102 9.102 9.275 -0.173 RESID 93 (I): N 128.087 128.087 128.434 -0.347 RESID 93 (I): HA 4.779 4.779 5.161 -0.382 RESID 93 (I): CA 60.936 60.936 59.908 1.028 RESID 93 (I): CB 41.772 41.772 39.864 1.908 RESID 93 (I): H 8.623 8.623 9.650 -1.027 RESID 94 (K): N 125.877 125.877 128.309 -2.432 RESID 94 (K): HA 5.311 5.311 4.923 0.388 RESID 94 (K): CA 54.233 54.233 53.470 0.763 RESID 94 (K): CB 36.488 36.488 34.952 1.536 RESID 94 (K): H 8.881 8.881 9.211 -0.330 RESID 95 (R): N 126.274 126.274 125.994 0.280 RESID 95 (R): HA 5.023 5.023 4.182 0.841 RESID 95 (R): CA 56.014 56.014 56.340 -0.326 RESID 95 (R): CB 29.757 29.757 31.137 -1.379 RESID 95 (R): H 7.955 7.955 7.979 -0.024 RESID 96 (L): N 129.551 129.551 128.002 1.549 RESID 96 (L): HA 4.587 4.587 4.447 0.140 RESID 96 (L): CA 54.521 54.521 53.543 0.978 RESID 96 (L): CB 44.384 44.384 44.619 -0.235 RESID 96 (L): H 9.017 9.017 8.700 0.317 N HA C CA CB H RESID 3 (M): ----- 0.187 ----- 0.756 -0.206 ----- RESID 4 (G): ----- ----- ----- 0.147 ----- ----- RESID 5 (S): ----- 0.011 ----- 0.809 0.202 ----- RESID 7 (A): ----- 0.108 ----- -0.050 2.682 ----- RESID 8 (D): 1.497 0.037 ----- 1.148 0.920 0.318 RESID 9 (K): 0.285 0.424 ----- 1.323 -0.156 0.733 RESID 10 (I): -6.118 0.429 ----- 1.428 5.724 -0.134 RESID 11 (K): -7.227 0.070 ----- -2.068 1.351 -0.462 RESID 12 (C): -5.080 0.246 ----- 0.609 2.575 -1.992 RESID 13 (S): 1.613 -0.194 ----- -0.900 0.997 0.118 RESID 14 (H): -0.868 0.221 ----- 0.661 3.372 0.298 RESID 15 (I): -0.001 -0.659 ----- 2.058 0.509 -0.250 RESID 16 (L): -1.057 -0.064 ----- -0.915 1.507 -0.726 RESID 17 (V): -3.777 0.293 ----- -0.401 -0.527 -0.205 RESID 18 (K): -2.132 0.204 ----- 0.025 1.406 0.401 RESID 19 (K): -3.978 0.450 ----- 0.228 1.414 -0.301 RESID 20 (Q): 3.697 1.089 ----- -0.101 -0.254 0.241 RESID 21 (G): ----- ----- ----- 0.048 ----- ----- RESID 22 (E): -2.809 0.091 ----- -1.394 0.339 -1.589 RESID 23 (A): 0.705 -0.242 ----- -0.599 -0.589 -0.736 RESID 24 (L): -0.977 -0.189 ----- 0.405 0.645 -0.505 RESID 25 (A): -1.152 0.206 ----- -0.396 -0.312 -1.090 RESID 26 (V): 1.597 -0.357 ----- 1.784 1.239 -0.823 RESID 27 (Q): -2.656 -0.027 ----- 0.846 1.414 -0.438 RESID 28 (E): 0.289 -0.080 ----- 0.857 0.197 -0.277 RESID 29 (R): 1.487 0.103 ----- 0.944 1.208 -0.176 RESID 30 (L): 0.502 0.132 ----- -0.385 0.642 -0.469 RESID 31 (K): 4.114 -0.086 ----- 1.523 1.143 0.687 RESID 32 (A): -1.443 0.074 ----- 0.213 -0.187 -0.523 RESID 33 (G): -0.944 ----- ----- -0.057 ----- -0.108 RESID 34 (E): 1.300 -0.074 ----- 2.327 0.126 -0.107 RESID 35 (K): -1.925 -0.045 ----- -0.029 -0.255 0.165 RESID 36 (F): -1.346 -0.561 ----- 0.880 1.227 0.002 RESID 37 (G): -1.586 ----- ----- 0.361 ----- 0.308 RESID 38 (K): -1.094 0.034 ----- 0.237 0.566 -1.032 RESID 39 (L): 0.555 -0.113 ----- -0.208 0.569 -0.428 RESID 40 (A): -1.551 -0.080 ----- 0.950 -1.115 -0.052 RESID 41 (K): -0.030 -0.112 ----- 0.296 0.178 -0.267 RESID 42 (E): -0.867 -0.095 ----- 0.669 1.360 0.038 RESID 43 (L): -5.144 0.352 ----- -1.053 2.147 0.098 RESID 44 (S): -2.017 0.220 ----- -1.873 1.812 0.836 RESID 45 (I): 3.893 0.252 ----- 0.876 -0.911 0.690 RESID 46 (D): -2.021 -0.293 ----- -0.015 -0.353 -0.155 RESID 47 (G): 1.410 ----- ----- 0.372 ----- 0.427 RESID 48 (G): -3.062 ----- ----- -0.299 ----- 0.241 RESID 49 (S): -7.443 0.341 ----- -2.324 2.424 -1.415 RESID 50 (A): 5.575 -0.191 ----- 1.869 1.285 0.517 RESID 51 (K): -5.525 0.035 ----- 0.078 -0.081 -0.482 RESID 52 (R): 2.862 0.195 ----- -0.009 -0.676 -0.046 RESID 53 (D): -1.249 -0.043 ----- 0.586 -0.802 -0.151 RESID 54 (G): -0.395 ----- ----- -0.756 ----- -0.837 RESID 55 (S): -4.165 0.099 ----- 1.465 2.045 -0.831 RESID 56 (L): 0.724 0.499 ----- -2.166 1.123 0.572 RESID 57 (G): 3.194 ----- ----- 0.753 ----- 0.183 RESID 58 (Y): -4.625 0.243 ----- 1.651 2.418 0.746 RESID 59 (F): -0.738 0.029 ----- 0.043 -0.109 0.950 RESID 60 (G): -1.660 ----- ----- -0.277 ----- 0.059 RESID 61 (R): -0.906 -0.324 ----- -0.133 -0.068 0.046 RESID 62 (G): -0.877 ----- ----- -0.132 ----- 0.473 RESID 63 (K): -0.031 0.213 ----- -0.662 2.142 -0.194 RESID 64 (M): 0.569 0.136 ----- -0.498 -1.419 1.332 RESID 65 (V): -3.943 0.225 ----- -0.251 -0.224 -0.127 RESID 66 (K): -1.521 0.093 ----- 0.336 0.827 0.018 RESID 67 (P): ----- 0.191 ----- 0.042 -0.129 ----- RESID 68 (F): -3.775 -0.344 ----- -1.145 1.192 -1.114 RESID 69 (E): 0.614 -0.120 ----- 1.002 1.337 0.207 RESID 70 (D): -3.446 -0.081 ----- -0.291 -0.576 0.515 RESID 71 (A): -3.288 0.028 ----- -0.510 2.185 -1.023 RESID 72 (A): -1.254 -0.050 ----- 0.581 0.466 0.734 RESID 73 (F): -6.478 -0.099 ----- -0.601 -0.434 -0.298 RESID 74 (R): -3.228 0.379 ----- -2.813 1.413 -0.649 RESID 75 (L): 1.377 -0.155 ----- -0.685 1.450 -0.780 RESID 76 (Q): 1.064 0.540 ----- -4.800 1.451 1.333 RESID 77 (V): 2.858 0.666 ----- 3.258 -3.702 1.500 RESID 78 (G): 11.003 ----- ----- 0.691 ----- 0.832 RESID 79 (E): 3.121 -0.463 ----- 2.455 -1.471 -0.087 RESID 80 (V): 1.956 0.466 ----- -1.087 1.174 -0.293 RESID 81 (S): 1.690 -0.028 ----- 0.765 1.822 1.098 RESID 82 (E): -4.462 0.258 ----- 0.786 -0.028 -0.467 RESID 83 (P): ----- 0.238 ----- 0.148 -0.552 ----- RESID 84 (V): 2.593 -0.039 ----- -0.314 2.666 0.303 RESID 85 (K): -0.601 -0.314 ----- 0.055 0.143 -0.076 RESID 86 (S): 2.799 0.071 ----- 0.029 1.615 0.611 RESID 87 (E): -1.335 0.108 ----- -0.378 0.414 0.623 RESID 88 (F): -1.214 0.248 ----- -1.205 0.305 1.055 RESID 89 (G): 3.320 ----- ----- 0.333 ----- -0.106 RESID 90 (Y): -1.980 -0.486 ----- 0.121 1.049 0.877 RESID 91 (H): -0.754 -0.118 ----- 0.530 -2.299 0.074 RESID 92 (V): 0.138 -0.626 ----- 2.381 -1.209 -0.173 RESID 93 (I): -0.347 -0.382 ----- 1.028 1.908 -1.027 RESID 94 (K): -2.432 0.388 ----- 0.763 1.536 -0.330 RESID 95 (R): 0.280 0.841 ----- -0.326 -1.379 -0.024 RESID 96 (L): 1.549 0.140 ----- 0.978 -0.235 0.317 DATA CS_STAT_INFO N RMS: 3.031 ppm Count: 86 Average Difference: 0.678 +/- 2.972 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 106 Average Difference: -0.112 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 94 Average Difference: -0.149 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 1.479 ppm Count: 82 Average Difference: -0.627 +/- 1.348 ppm DATA CS_STAT_INFO HN RMS: 0.661 ppm Count: 86 Average Difference: 0.033 +/- 0.664 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.470 4.470 4.488 -0.018 RESID 2 (P): CA 63.246 63.246 62.791 0.455 RESID 2 (P): CB 32.388 32.388 32.175 0.213 RESID 3 (M): HA 4.476 4.476 4.101 0.375 RESID 3 (M): CA 56.002 56.002 57.159 -1.157 RESID 3 (M): CB 32.025 32.025 32.302 -0.277 RESID 4 (G): CA 45.433 45.433 44.903 0.530 RESID 5 (S): HA 4.427 4.427 4.598 -0.171 RESID 5 (S): CA 58.631 58.631 57.131 1.500 RESID 5 (S): CB 64.117 64.117 63.679 0.438 RESID 7 (A): HA 4.425 4.425 4.012 0.413 RESID 7 (A): CA 52.645 52.645 54.186 -1.541 RESID 7 (A): CB 19.616 19.616 18.166 1.450 RESID 8 (D): N 119.103 119.103 117.369 1.734 RESID 8 (D): HA 4.621 4.621 4.513 0.108 RESID 8 (D): CA 55.170 55.170 55.973 -0.803 RESID 8 (D): CB 41.375 41.375 41.209 0.166 RESID 8 (D): H 8.353 8.353 8.375 -0.022 RESID 9 (K): N 117.781 117.781 118.573 -0.792 RESID 9 (K): HA 4.966 4.966 4.535 0.431 RESID 9 (K): CA 55.367 55.367 56.401 -1.034 RESID 9 (K): CB 36.080 36.080 33.627 2.453 RESID 9 (K): H 7.858 7.858 8.063 -0.205 RESID 10 (I): N 114.675 114.675 120.529 -5.854 RESID 10 (I): HA 4.514 4.514 3.979 0.535 RESID 10 (I): CA 59.560 59.560 57.333 2.227 RESID 10 (I): CB 42.395 42.395 37.181 5.213 RESID 10 (I): H 8.254 8.254 8.287 -0.033 RESID 11 (K): N 121.626 121.626 127.960 -6.334 RESID 11 (K): HA 4.791 4.791 4.678 0.113 RESID 11 (K): CA 53.911 53.911 56.434 -2.523 RESID 11 (K): CB 33.603 33.603 32.374 1.229 RESID 11 (K): H 7.974 7.974 8.668 -0.694 RESID 12 (C): N 118.054 118.054 123.995 -5.941 RESID 12 (C): HA 5.638 5.638 5.246 0.392 RESID 12 (C): CA 56.658 56.658 56.592 0.066 RESID 12 (C): CB 33.625 33.625 31.633 1.992 RESID 12 (C): H 7.256 7.256 9.219 -1.963 RESID 13 (S): N 117.042 117.042 115.893 1.149 RESID 13 (S): HA 5.625 5.625 5.625 -0.000 RESID 13 (S): CA 56.017 56.017 57.235 -1.218 RESID 13 (S): CB 66.920 66.920 65.843 1.077 RESID 13 (S): H 9.186 9.186 8.968 0.218 RESID 14 (H): N 119.162 119.162 121.454 -2.292 RESID 14 (H): HA 6.410 6.410 6.183 0.227 RESID 14 (H): CA 54.594 54.594 54.122 0.472 RESID 14 (H): CB 37.623 37.623 34.155 3.468 RESID 14 (H): H 9.902 9.902 9.496 0.406 RESID 15 (I): N 121.809 121.809 121.150 0.659 RESID 15 (I): HA 3.437 3.437 4.018 -0.581 RESID 15 (I): CA 61.876 61.876 59.914 1.962 RESID 15 (I): CB 41.793 41.793 41.320 0.473 RESID 15 (I): H 8.913 8.913 8.996 -0.083 RESID 16 (L): N 129.008 129.008 130.413 -1.405 RESID 16 (L): HA 5.018 5.018 5.005 0.013 RESID 16 (L): CA 52.663 52.663 53.504 -0.841 RESID 16 (L): CB 45.016 45.016 43.677 1.339 RESID 16 (L): H 7.632 7.632 8.432 -0.800 RESID 17 (V): N 117.991 117.991 122.837 -4.846 RESID 17 (V): HA 4.959 4.959 4.618 0.341 RESID 17 (V): CA 58.841 58.841 59.122 -0.281 RESID 17 (V): CB 34.789 34.789 34.887 -0.098 RESID 17 (V): H 9.025 9.025 9.107 -0.082 RESID 18 (K): N 119.296 119.296 121.194 -1.898 RESID 18 (K): HA 4.401 4.401 4.123 0.278 RESID 18 (K): CA 59.373 59.373 59.132 0.241 RESID 18 (K): CB 34.310 34.310 32.916 1.394 RESID 18 (K): H 8.781 8.781 9.160 -0.379 RESID 19 (K): N 114.107 114.107 118.115 -4.008 RESID 19 (K): HA 4.835 4.835 4.387 0.448 RESID 19 (K): CA 54.725 54.725 54.418 0.307 RESID 19 (K): CB 35.804 35.804 34.788 1.016 RESID 19 (K): H 8.023 8.023 7.770 0.253 RESID 20 (Q): N 125.662 125.662 122.972 2.690 RESID 20 (Q): HA 4.854 4.854 3.828 1.026 RESID 20 (Q): CA 59.435 59.435 58.894 0.541 RESID 20 (Q): CB 27.969 27.969 27.878 0.091 RESID 20 (Q): H 8.795 8.795 8.677 0.118 RESID 21 (G): CA 46.997 46.997 46.697 0.300 RESID 22 (E): N 119.712 119.712 122.641 -2.929 RESID 22 (E): HA 4.115 4.115 3.952 0.163 RESID 22 (E): CA 58.122 58.122 59.071 -0.949 RESID 22 (E): CB 29.716 29.716 29.406 0.310 RESID 22 (E): H 6.765 6.765 7.526 -0.761 RESID 23 (A): N 124.106 124.106 123.466 0.640 RESID 23 (A): HA 3.768 3.768 4.073 -0.305 RESID 23 (A): CA 54.905 54.905 55.367 -0.462 RESID 23 (A): CB 17.803 17.803 18.247 -0.444 RESID 23 (A): H 7.461 7.461 8.086 -0.625 RESID 24 (L): N 118.772 118.772 119.833 -1.061 RESID 24 (L): HA 4.179 4.179 4.460 -0.281 RESID 24 (L): CA 57.837 57.837 57.480 0.357 RESID 24 (L): CB 41.204 41.204 40.678 0.526 RESID 24 (L): H 7.989 7.989 8.382 -0.393 RESID 25 (A): N 121.590 121.590 122.259 -0.669 RESID 25 (A): HA 4.196 4.196 3.981 0.215 RESID 25 (A): CA 55.196 55.196 55.455 -0.259 RESID 25 (A): CB 17.897 17.897 18.266 -0.369 RESID 25 (A): H 7.472 7.472 8.491 -1.019 RESID 26 (V): N 118.603 118.603 115.366 3.237 RESID 26 (V): HA 3.270 3.270 3.467 -0.197 RESID 26 (V): CA 67.307 67.307 66.066 1.241 RESID 26 (V): CB 31.412 31.412 30.943 0.469 RESID 26 (V): H 7.633 7.633 8.410 -0.777 RESID 27 (Q): N 117.799 117.799 120.286 -2.487 RESID 27 (Q): HA 3.956 3.956 3.920 0.036 RESID 27 (Q): CA 60.299 60.299 59.742 0.557 RESID 27 (Q): CB 29.820 29.820 28.655 1.165 RESID 27 (Q): H 8.000 8.000 8.378 -0.378 RESID 28 (E): N 118.775 118.775 118.722 0.053 RESID 28 (E): HA 4.017 4.017 4.089 -0.072 RESID 28 (E): CA 59.575 59.575 58.819 0.756 RESID 28 (E): CB 29.610 29.610 29.288 0.322 RESID 28 (E): H 8.107 8.107 8.186 -0.079 RESID 29 (R): N 121.360 121.360 119.885 1.475 RESID 29 (R): HA 4.126 4.126 4.096 0.030 RESID 29 (R): CA 60.074 60.074 58.947 1.127 RESID 29 (R): CB 31.381 31.381 30.328 1.053 RESID 29 (R): H 8.084 8.084 8.086 -0.002 RESID 30 (L): N 120.289 120.289 121.935 -1.646 RESID 30 (L): HA 4.335 4.335 4.200 0.135 RESID 30 (L): CA 57.672 57.672 57.648 0.024 RESID 30 (L): CB 41.740 41.740 41.172 0.568 RESID 30 (L): H 8.379 8.379 8.760 -0.381 RESID 31 (K): N 122.554 122.554 119.350 3.204 RESID 31 (K): HA 4.053 4.053 4.102 -0.049 RESID 31 (K): CA 59.429 59.429 58.565 0.864 RESID 31 (K): CB 32.319 32.319 31.922 0.397 RESID 31 (K): H 8.280 8.280 8.179 0.101 RESID 32 (A): N 119.271 119.271 120.425 -1.154 RESID 32 (A): HA 4.378 4.378 4.306 0.072 RESID 32 (A): CA 52.576 52.576 52.358 0.217 RESID 32 (A): CB 18.821 18.821 19.073 -0.252 RESID 32 (A): H 7.557 7.557 7.874 -0.317 RESID 33 (G): N 105.104 105.104 106.235 -1.131 RESID 33 (G): CA 44.745 44.745 44.745 0.000 RESID 33 (G): H 7.758 7.758 8.229 -0.471 RESID 34 (E): N 121.024 121.024 120.610 0.414 RESID 34 (E): HA 4.279 4.279 4.384 -0.105 RESID 34 (E): CA 58.172 58.172 56.261 1.911 RESID 34 (E): CB 30.736 30.736 30.697 0.039 RESID 34 (E): H 7.871 7.871 7.679 0.192 RESID 35 (K): N 121.214 121.214 120.525 0.689 RESID 35 (K): HA 4.265 4.265 4.381 -0.116 RESID 35 (K): CA 56.317 56.317 56.058 0.259 RESID 35 (K): CB 33.062 33.062 32.865 0.197 RESID 35 (K): H 8.776 8.776 8.520 0.256 RESID 36 (F): N 125.726 125.726 125.467 0.259 RESID 36 (F): HA 3.643 3.643 4.175 -0.532 RESID 36 (F): CA 62.830 62.830 62.277 0.553 RESID 36 (F): CB 40.295 40.295 38.993 1.302 RESID 36 (F): H 8.972 8.972 9.013 -0.041 RESID 37 (G): N 103.959 103.959 106.586 -2.627 RESID 37 (G): CA 47.345 47.345 46.944 0.401 RESID 37 (G): H 9.123 9.123 8.641 0.482 RESID 38 (K): N 120.432 120.432 122.707 -2.275 RESID 38 (K): HA 4.058 4.058 4.028 0.030 RESID 38 (K): CA 59.029 59.029 59.133 -0.104 RESID 38 (K): CB 32.655 32.655 32.338 0.317 RESID 38 (K): H 6.683 6.683 8.084 -1.401 RESID 39 (L): N 119.598 119.598 119.018 0.580 RESID 39 (L): HA 3.907 3.907 4.034 -0.127 RESID 39 (L): CA 57.614 57.614 58.032 -0.418 RESID 39 (L): CB 41.744 41.744 40.631 1.113 RESID 39 (L): H 7.754 7.754 8.202 -0.448 RESID 40 (A): N 121.385 121.385 122.705 -1.320 RESID 40 (A): HA 3.772 3.772 4.082 -0.310 RESID 40 (A): CA 55.875 55.875 54.978 0.897 RESID 40 (A): CB 17.185 17.185 18.756 -1.571 RESID 40 (A): H 8.437 8.437 8.360 0.077 RESID 41 (K): N 116.991 116.991 117.033 -0.042 RESID 41 (K): HA 3.922 3.922 4.298 -0.376 RESID 41 (K): CA 59.759 59.759 58.531 1.228 RESID 41 (K): CB 32.611 32.611 32.145 0.466 RESID 41 (K): H 7.681 7.681 8.427 -0.746 RESID 42 (E): N 117.121 117.121 119.301 -2.180 RESID 42 (E): HA 4.028 4.028 4.136 -0.108 RESID 42 (E): CA 59.060 59.060 58.443 0.618 RESID 42 (E): CB 31.495 31.495 30.159 1.336 RESID 42 (E): H 7.796 7.796 7.920 -0.124 RESID 43 (L): N 112.754 112.754 118.096 -5.342 RESID 43 (L): HA 4.539 4.539 4.348 0.191 RESID 43 (L): CA 55.177 55.177 55.523 -0.346 RESID 43 (L): CB 45.062 45.062 43.357 1.705 RESID 43 (L): H 8.305 8.305 8.060 0.245 RESID 44 (S): N 110.514 110.514 114.366 -3.852 RESID 44 (S): HA 4.707 4.707 4.391 0.316 RESID 44 (S): CA 57.490 57.490 59.974 -2.484 RESID 44 (S): CB 65.461 65.461 63.065 2.396 RESID 44 (S): H 8.255 8.255 7.635 0.620 RESID 45 (I): N 120.438 120.438 118.935 1.503 RESID 45 (I): HA 4.419 4.419 4.175 0.244 RESID 45 (I): CA 61.859 61.859 60.634 1.225 RESID 45 (I): CB 37.129 37.129 38.243 -1.114 RESID 45 (I): H 9.238 9.238 8.063 1.175 RESID 46 (D): N 120.068 120.068 120.661 -0.593 RESID 46 (D): HA 4.378 4.378 4.636 -0.258 RESID 46 (D): CA 52.752 52.752 53.829 -1.077 RESID 46 (D): CB 40.416 40.416 41.599 -1.183 RESID 46 (D): H 7.488 7.488 7.461 0.027 RESID 47 (G): N 114.910 114.910 107.312 7.598 RESID 47 (G): CA 47.318 47.318 45.246 2.071 RESID 47 (G): H 8.562 8.562 8.703 -0.141 RESID 48 (G): N 106.725 106.725 109.142 -2.417 RESID 48 (G): CA 46.626 46.626 47.691 -1.065 RESID 48 (G): H 8.328 8.328 8.624 -0.296 RESID 49 (S): N 110.646 110.646 118.231 -7.585 RESID 49 (S): HA 4.560 4.560 4.081 0.479 RESID 49 (S): CA 59.559 59.559 61.403 -1.844 RESID 49 (S): CB 65.469 65.469 61.990 3.479 RESID 49 (S): H 7.255 7.255 7.884 -0.629 RESID 50 (A): N 130.821 130.821 123.974 6.847 RESID 50 (A): HA 3.826 3.826 4.114 -0.288 RESID 50 (A): CA 56.870 56.870 55.069 1.800 RESID 50 (A): CB 19.385 19.385 18.648 0.737 RESID 50 (A): H 8.571 8.571 8.387 0.184 RESID 51 (K): N 110.700 110.700 114.683 -3.983 RESID 51 (K): HA 4.237 4.237 4.199 0.038 RESID 51 (K): CA 57.587 57.587 57.416 0.171 RESID 51 (K): CB 32.118 32.118 32.271 -0.153 RESID 51 (K): H 7.761 7.761 7.416 0.345 RESID 52 (R): N 120.280 120.280 118.269 2.011 RESID 52 (R): HA 4.787 4.787 4.529 0.258 RESID 52 (R): CA 54.202 54.202 55.284 -1.082 RESID 52 (R): CB 29.504 29.504 30.065 -0.561 RESID 52 (R): H 7.650 7.650 7.822 -0.172 RESID 53 (D): N 117.809 117.809 118.468 -0.659 RESID 53 (D): HA 4.401 4.401 4.332 0.069 RESID 53 (D): CA 56.347 56.347 55.686 0.661 RESID 53 (D): CB 38.622 38.622 39.241 -0.619 RESID 53 (D): H 8.157 8.157 8.015 0.142 RESID 54 (G): N 104.041 104.041 104.245 -0.204 RESID 54 (G): CA 45.628 45.628 46.079 -0.451 RESID 54 (G): H 8.279 8.279 9.068 -0.789 RESID 55 (S): N 113.436 113.436 118.515 -5.079 RESID 55 (S): HA 4.578 4.578 4.434 0.144 RESID 55 (S): CA 59.851 59.851 58.243 1.607 RESID 55 (S): CB 64.102 64.102 62.126 1.976 RESID 55 (S): H 7.524 7.524 8.373 -0.849 RESID 56 (L): N 126.328 126.328 125.456 0.872 RESID 56 (L): HA 4.491 4.491 3.987 0.504 RESID 56 (L): CA 54.138 54.138 56.723 -2.585 RESID 56 (L): CB 43.260 43.260 42.007 1.253 RESID 56 (L): H 8.818 8.818 8.316 0.502 RESID 57 (G): N 107.077 107.077 103.876 3.201 RESID 57 (G): CA 45.195 45.195 44.498 0.696 RESID 57 (G): H 8.072 8.072 7.883 0.189 RESID 58 (Y): N 115.734 115.734 119.598 -3.864 RESID 58 (Y): HA 5.191 5.191 5.096 0.095 RESID 58 (Y): CA 57.850 57.850 56.101 1.749 RESID 58 (Y): CB 40.674 40.674 38.976 1.698 RESID 58 (Y): H 8.348 8.348 7.240 1.108 RESID 59 (F): N 118.174 118.174 117.673 0.501 RESID 59 (F): HA 5.037 5.037 4.962 0.075 RESID 59 (F): CA 56.315 56.315 56.439 -0.124 RESID 59 (F): CB 41.590 41.590 41.660 -0.070 RESID 59 (F): H 9.136 9.136 8.137 0.999 RESID 60 (G): N 106.839 106.839 107.599 -0.760 RESID 60 (G): CA 43.161 43.161 43.178 -0.017 RESID 60 (G): H 8.594 8.594 8.676 -0.082 RESID 61 (R): N 119.161 119.161 119.944 -0.783 RESID 61 (R): HA 4.003 4.003 4.286 -0.283 RESID 61 (R): CA 57.419 57.419 57.945 -0.526 RESID 61 (R): CB 30.298 30.298 30.317 -0.019 RESID 61 (R): H 8.833 8.833 8.714 0.119 RESID 62 (G): N 112.714 112.714 114.559 -1.845 RESID 62 (G): CA 45.501 45.501 45.194 0.307 RESID 62 (G): H 10.418 10.418 10.083 0.335 RESID 63 (K): N 120.687 120.687 120.604 0.083 RESID 63 (K): HA 4.386 4.386 4.105 0.281 RESID 63 (K): CA 57.120 57.120 58.300 -1.180 RESID 63 (K): CB 34.862 34.862 32.796 2.066 RESID 63 (K): H 7.706 7.706 7.824 -0.118 RESID 64 (M): N 117.704 117.704 116.515 1.189 RESID 64 (M): HA 4.608 4.608 4.276 0.332 RESID 64 (M): CA 51.959 51.959 53.186 -1.227 RESID 64 (M): CB 33.012 33.012 33.278 -0.266 RESID 64 (M): H 9.046 9.046 7.832 1.214 RESID 65 (V): N 113.540 113.540 116.595 -3.055 RESID 65 (V): HA 4.213 4.213 4.250 -0.037 RESID 65 (V): CA 62.340 62.340 61.851 0.489 RESID 65 (V): CB 32.801 32.801 33.004 -0.203 RESID 65 (V): H 8.043 8.043 7.916 0.127 RESID 66 (K): N 124.592 124.592 126.314 -1.722 RESID 66 (K): HA 4.203 4.203 4.459 -0.256 RESID 66 (K): CA 61.422 61.422 61.145 0.277 RESID 66 (K): CB 30.433 30.433 29.864 0.569 RESID 66 (K): H 8.877 8.877 8.999 -0.122 RESID 67 (P): HA 4.451 4.451 4.214 0.237 RESID 67 (P): CA 66.049 66.049 66.130 -0.081 RESID 67 (P): CB 31.251 31.251 31.439 -0.188 RESID 68 (F): N 115.149 115.149 118.815 -3.666 RESID 68 (F): HA 3.687 3.687 4.002 -0.315 RESID 68 (F): CA 60.756 60.756 61.754 -0.998 RESID 68 (F): CB 40.182 40.182 38.834 1.348 RESID 68 (F): H 6.997 6.997 7.687 -0.690 RESID 69 (E): N 119.933 119.933 119.312 0.621 RESID 69 (E): HA 3.996 3.996 4.272 -0.276 RESID 69 (E): CA 60.964 60.964 60.100 0.864 RESID 69 (E): CB 30.925 30.925 29.593 1.332 RESID 69 (E): H 8.562 8.562 8.658 -0.096 RESID 70 (D): N 116.956 116.956 120.293 -3.337 RESID 70 (D): HA 4.385 4.385 4.433 -0.048 RESID 70 (D): CA 57.173 57.173 57.484 -0.311 RESID 70 (D): CB 40.188 40.188 40.747 -0.559 RESID 70 (D): H 9.074 9.074 8.613 0.461 RESID 71 (A): N 117.745 117.745 121.645 -3.900 RESID 71 (A): HA 4.172 4.172 3.970 0.202 RESID 71 (A): CA 54.315 54.315 55.080 -0.764 RESID 71 (A): CB 20.502 20.502 18.521 1.981 RESID 71 (A): H 6.888 6.888 7.862 -0.974 RESID 72 (A): N 120.783 120.783 121.914 -1.131 RESID 72 (A): HA 3.746 3.746 3.802 -0.056 RESID 72 (A): CA 55.393 55.393 54.891 0.502 RESID 72 (A): CB 19.084 19.084 18.662 0.422 RESID 72 (A): H 8.860 8.860 8.115 0.745 RESID 73 (F): N 110.353 110.353 115.669 -5.316 RESID 73 (F): HA 4.021 4.021 4.142 -0.121 RESID 73 (F): CA 61.566 61.566 61.920 -0.354 RESID 73 (F): CB 38.327 38.327 38.824 -0.497 RESID 73 (F): H 8.275 8.275 8.323 -0.048 RESID 74 (R): N 116.189 116.189 119.462 -3.273 RESID 74 (R): HA 4.474 4.474 4.144 0.330 RESID 74 (R): CA 56.367 56.367 59.191 -2.824 RESID 74 (R): CB 31.700 31.700 30.422 1.278 RESID 74 (R): H 7.047 7.047 7.759 -0.712 RESID 75 (L): N 119.425 119.425 118.813 0.612 RESID 75 (L): HA 4.279 4.279 4.503 -0.224 RESID 75 (L): CA 55.001 55.001 53.787 1.214 RESID 75 (L): CB 43.145 43.145 40.537 2.608 RESID 75 (L): H 7.033 7.033 7.910 -0.877 RESID 76 (Q): N 121.205 121.205 119.388 1.817 RESID 76 (Q): HA 4.407 4.407 3.912 0.495 RESID 76 (Q): CA 54.459 54.459 58.839 -4.380 RESID 76 (Q): CB 29.620 29.620 28.167 1.453 RESID 76 (Q): H 9.087 9.087 7.547 1.540 RESID 77 (V): N 121.809 121.809 116.010 5.799 RESID 77 (V): HA 4.403 4.403 3.816 0.587 RESID 77 (V): CA 67.583 67.583 63.980 3.603 RESID 77 (V): CB 28.616 28.616 32.422 -3.806 RESID 77 (V): H 8.901 8.901 7.587 1.315 RESID 78 (G): N 117.559 117.559 105.094 12.465 RESID 78 (G): CA 45.133 45.133 44.580 0.553 RESID 78 (G): H 9.049 9.049 8.191 0.858 RESID 79 (E): N 122.304 122.304 120.735 1.569 RESID 79 (E): HA 4.267 4.267 4.415 -0.148 RESID 79 (E): CA 56.547 56.547 55.924 0.623 RESID 79 (E): CB 32.290 32.290 31.003 1.288 RESID 79 (E): H 8.093 8.093 8.054 0.039 RESID 80 (V): N 122.253 122.253 124.866 -2.613 RESID 80 (V): HA 5.046 5.046 4.093 0.953 RESID 80 (V): CA 60.322 60.322 63.170 -2.848 RESID 80 (V): CB 33.557 33.557 32.260 1.297 RESID 80 (V): H 8.133 8.133 8.540 -0.407 RESID 81 (S): N 125.484 125.484 124.180 1.304 RESID 81 (S): HA 4.346 4.346 4.453 -0.107 RESID 81 (S): CA 59.316 59.316 57.943 1.373 RESID 81 (S): CB 65.988 65.988 63.973 2.015 RESID 81 (S): H 9.927 9.927 8.727 1.200 RESID 82 (E): N 116.381 116.381 121.163 -4.782 RESID 82 (E): HA 4.623 4.623 4.511 0.112 RESID 82 (E): CA 55.651 55.651 54.952 0.699 RESID 82 (E): CB 28.330 28.330 28.992 -0.662 RESID 82 (E): H 7.986 7.986 8.531 -0.545 RESID 83 (P): HA 4.733 4.733 4.452 0.281 RESID 83 (P): CA 63.682 63.682 63.677 0.005 RESID 83 (P): CB 31.442 31.442 32.009 -0.567 RESID 84 (V): N 127.594 127.594 124.944 2.650 RESID 84 (V): HA 4.361 4.361 4.339 0.022 RESID 84 (V): CA 61.251 61.251 61.492 -0.241 RESID 84 (V): CB 35.610 35.610 33.005 2.605 RESID 84 (V): H 9.630 9.630 9.189 0.441 RESID 85 (K): N 130.184 130.184 130.529 -0.345 RESID 85 (K): HA 4.280 4.280 4.003 0.277 RESID 85 (K): CA 56.161 56.161 56.218 -0.057 RESID 85 (K): CB 33.684 33.684 33.151 0.533 RESID 85 (K): H 8.827 8.827 8.827 0.000 RESID 86 (S): N 125.071 125.071 121.638 3.433 RESID 86 (S): HA 4.925 4.925 4.769 0.156 RESID 86 (S): CA 56.939 56.939 56.807 0.132 RESID 86 (S): CB 67.836 67.836 66.504 1.332 RESID 86 (S): H 9.594 9.594 8.632 0.962 RESID 87 (E): N 118.510 118.510 120.810 -2.300 RESID 87 (E): HA 4.120 4.120 4.085 0.035 RESID 87 (E): CA 58.085 58.085 58.935 -0.850 RESID 87 (E): CB 29.380 29.380 29.467 -0.087 RESID 87 (E): H 9.615 9.615 9.039 0.576 RESID 88 (F): N 118.385 118.385 115.847 2.538 RESID 88 (F): HA 4.539 4.539 4.367 0.172 RESID 88 (F): CA 58.501 58.501 59.628 -1.127 RESID 88 (F): CB 40.159 40.159 39.758 0.401 RESID 88 (F): H 8.817 8.817 8.283 0.534 RESID 89 (G): N 107.269 107.269 104.042 3.227 RESID 89 (G): CA 45.088 45.088 44.802 0.286 RESID 89 (G): H 7.405 7.405 8.133 -0.728 RESID 90 (Y): N 119.181 119.181 121.547 -2.366 RESID 90 (Y): HA 5.080 5.080 5.675 -0.595 RESID 90 (Y): CA 57.336 57.336 57.160 0.176 RESID 90 (Y): CB 41.829 41.829 40.621 1.208 RESID 90 (Y): H 9.119 9.119 7.886 1.233 RESID 91 (H): N 120.399 120.399 121.434 -1.035 RESID 91 (H): HA 5.557 5.557 5.751 -0.194 RESID 91 (H): CA 54.446 54.446 53.774 0.672 RESID 91 (H): CB 31.297 31.297 33.818 -2.521 RESID 91 (H): H 9.879 9.879 9.519 0.360 RESID 92 (V): N 122.606 122.606 121.304 1.302 RESID 92 (V): HA 3.987 3.987 4.404 -0.417 RESID 92 (V): CA 63.928 63.928 61.695 2.233 RESID 92 (V): CB 33.222 33.222 33.612 -0.390 RESID 92 (V): H 9.102 9.102 9.103 -0.001 RESID 93 (I): N 128.087 128.087 127.526 0.561 RESID 93 (I): HA 4.779 4.779 5.204 -0.425 RESID 93 (I): CA 60.936 60.936 59.890 1.046 RESID 93 (I): CB 41.772 41.772 41.167 0.605 RESID 93 (I): H 8.623 8.623 9.628 -1.005 RESID 94 (K): N 125.877 125.877 126.443 -0.566 RESID 94 (K): HA 5.311 5.311 4.771 0.540 RESID 94 (K): CA 54.233 54.233 53.688 0.545 RESID 94 (K): CB 36.488 36.488 37.032 -0.545 RESID 94 (K): H 8.881 8.881 8.688 0.193 RESID 95 (R): N 126.274 126.274 123.760 2.514 RESID 95 (R): HA 5.023 5.023 4.274 0.749 RESID 95 (R): CA 56.014 56.014 56.600 -0.586 RESID 95 (R): CB 29.757 29.757 30.991 -1.234 RESID 95 (R): H 7.955 7.955 8.474 -0.519 RESID 96 (L): N 129.551 129.551 128.521 1.030 RESID 96 (L): HA 4.587 4.587 4.499 0.088 RESID 96 (L): CA 54.521 54.521 53.700 0.821 RESID 96 (L): CB 44.384 44.384 44.886 -0.502 RESID 96 (L): H 9.017 9.017 8.831 0.186 N HA C CA CB H RESID 3 (M): ----- 0.375 ----- -1.157 -0.277 ----- RESID 4 (G): ----- ----- ----- 0.530 ----- ----- RESID 5 (S): ----- -0.171 ----- 1.500 0.438 ----- RESID 7 (A): ----- 0.413 ----- -1.541 1.450 ----- RESID 8 (D): 1.734 0.108 ----- -0.803 0.166 -0.022 RESID 9 (K): -0.792 0.431 ----- -1.034 2.453 -0.205 RESID 10 (I): -5.854 0.535 ----- 2.227 5.213 -0.033 RESID 11 (K): -6.334 0.113 ----- -2.523 1.229 -0.694 RESID 12 (C): -5.941 0.392 ----- 0.066 1.992 -1.963 RESID 13 (S): 1.149 -0.000 ----- -1.218 1.077 0.218 RESID 14 (H): -2.292 0.227 ----- 0.472 3.468 0.406 RESID 15 (I): 0.659 -0.581 ----- 1.962 0.473 -0.083 RESID 16 (L): -1.405 0.013 ----- -0.841 1.339 -0.800 RESID 17 (V): -4.846 0.341 ----- -0.281 -0.098 -0.082 RESID 18 (K): -1.898 0.278 ----- 0.241 1.394 -0.379 RESID 19 (K): -4.008 0.448 ----- 0.307 1.016 0.253 RESID 20 (Q): 2.690 1.026 ----- 0.541 0.091 0.118 RESID 21 (G): ----- ----- ----- 0.300 ----- ----- RESID 22 (E): -2.929 0.163 ----- -0.949 0.310 -0.761 RESID 23 (A): 0.640 -0.305 ----- -0.462 -0.444 -0.625 RESID 24 (L): -1.061 -0.281 ----- 0.357 0.526 -0.393 RESID 25 (A): -0.669 0.215 ----- -0.259 -0.369 -1.019 RESID 26 (V): 3.237 -0.197 ----- 1.241 0.469 -0.777 RESID 27 (Q): -2.487 0.036 ----- 0.557 1.165 -0.378 RESID 28 (E): 0.053 -0.072 ----- 0.756 0.322 -0.079 RESID 29 (R): 1.475 0.030 ----- 1.127 1.053 -0.002 RESID 30 (L): -1.646 0.135 ----- 0.024 0.568 -0.381 RESID 31 (K): 3.204 -0.049 ----- 0.864 0.397 0.101 RESID 32 (A): -1.154 0.072 ----- 0.217 -0.252 -0.317 RESID 33 (G): -1.131 ----- ----- 0.000 ----- -0.471 RESID 34 (E): 0.414 -0.105 ----- 1.911 0.039 0.192 RESID 35 (K): 0.689 -0.116 ----- 0.259 0.197 0.256 RESID 36 (F): 0.259 -0.532 ----- 0.553 1.302 -0.041 RESID 37 (G): -2.627 ----- ----- 0.401 ----- 0.482 RESID 38 (K): -2.275 0.030 ----- -0.104 0.317 -1.401 RESID 39 (L): 0.580 -0.127 ----- -0.418 1.113 -0.448 RESID 40 (A): -1.320 -0.310 ----- 0.897 -1.571 0.077 RESID 41 (K): -0.042 -0.376 ----- 1.228 0.466 -0.746 RESID 42 (E): -2.180 -0.108 ----- 0.618 1.336 -0.124 RESID 43 (L): -5.342 0.191 ----- -0.346 1.705 0.245 RESID 44 (S): -3.852 0.316 ----- -2.484 2.396 0.620 RESID 45 (I): 1.503 0.244 ----- 1.225 -1.114 1.175 RESID 46 (D): -0.593 -0.258 ----- -1.077 -1.183 0.027 RESID 47 (G): 7.598 ----- ----- 2.071 ----- -0.141 RESID 48 (G): -2.417 ----- ----- -1.065 ----- -0.296 RESID 49 (S): -7.585 0.479 ----- -1.844 3.479 -0.629 RESID 50 (A): 6.847 -0.288 ----- 1.800 0.737 0.184 RESID 51 (K): -3.983 0.038 ----- 0.171 -0.153 0.345 RESID 52 (R): 2.011 0.258 ----- -1.082 -0.561 -0.172 RESID 53 (D): -0.659 0.069 ----- 0.661 -0.619 0.142 RESID 54 (G): -0.204 ----- ----- -0.451 ----- -0.789 RESID 55 (S): -5.079 0.144 ----- 1.607 1.976 -0.849 RESID 56 (L): 0.872 0.504 ----- -2.585 1.253 0.502 RESID 57 (G): 3.201 ----- ----- 0.696 ----- 0.189 RESID 58 (Y): -3.864 0.095 ----- 1.749 1.698 1.108 RESID 59 (F): 0.501 0.075 ----- -0.124 -0.070 0.999 RESID 60 (G): -0.760 ----- ----- -0.017 ----- -0.082 RESID 61 (R): -0.783 -0.283 ----- -0.526 -0.019 0.119 RESID 62 (G): -1.845 ----- ----- 0.307 ----- 0.335 RESID 63 (K): 0.083 0.281 ----- -1.180 2.066 -0.118 RESID 64 (M): 1.189 0.332 ----- -1.227 -0.266 1.214 RESID 65 (V): -3.055 -0.037 ----- 0.489 -0.203 0.127 RESID 66 (K): -1.722 -0.256 ----- 0.277 0.569 -0.122 RESID 67 (P): ----- 0.237 ----- -0.081 -0.188 ----- RESID 68 (F): -3.666 -0.315 ----- -0.998 1.348 -0.690 RESID 69 (E): 0.621 -0.276 ----- 0.864 1.332 -0.096 RESID 70 (D): -3.337 -0.048 ----- -0.311 -0.559 0.461 RESID 71 (A): -3.900 0.202 ----- -0.764 1.981 -0.974 RESID 72 (A): -1.131 -0.056 ----- 0.502 0.422 0.745 RESID 73 (F): -5.316 -0.121 ----- -0.354 -0.497 -0.048 RESID 74 (R): -3.273 0.330 ----- -2.824 1.278 -0.712 RESID 75 (L): 0.612 -0.224 ----- 1.214 2.608 -0.877 RESID 76 (Q): 1.817 0.495 ----- -4.380 1.453 1.540 RESID 77 (V): 5.799 0.587 ----- 3.603 -3.806 1.315 RESID 78 (G): 12.465 ----- ----- 0.553 ----- 0.858 RESID 79 (E): 1.569 -0.148 ----- 0.623 1.288 0.039 RESID 80 (V): -2.613 0.953 ----- -2.848 1.297 -0.407 RESID 81 (S): 1.304 -0.107 ----- 1.373 2.015 1.200 RESID 82 (E): -4.782 0.112 ----- 0.699 -0.662 -0.545 RESID 83 (P): ----- 0.281 ----- 0.005 -0.567 ----- RESID 84 (V): 2.650 0.022 ----- -0.241 2.605 0.441 RESID 85 (K): -0.345 0.277 ----- -0.057 0.533 0.000 RESID 86 (S): 3.433 0.156 ----- 0.132 1.332 0.962 RESID 87 (E): -2.300 0.035 ----- -0.850 -0.087 0.576 RESID 88 (F): 2.538 0.172 ----- -1.127 0.401 0.534 RESID 89 (G): 3.227 ----- ----- 0.286 ----- -0.728 RESID 90 (Y): -2.366 -0.595 ----- 0.176 1.208 1.233 RESID 91 (H): -1.035 -0.194 ----- 0.672 -2.521 0.360 RESID 92 (V): 1.302 -0.417 ----- 2.233 -0.390 -0.001 RESID 93 (I): 0.561 -0.425 ----- 1.046 0.605 -1.005 RESID 94 (K): -0.566 0.540 ----- 0.545 -0.545 0.193 RESID 95 (R): 2.514 0.749 ----- -0.586 -1.234 -0.519 RESID 96 (L): 1.030 0.088 ----- 0.821 -0.502 0.186 DATA CS_STAT_INFO N RMS: 3.246 ppm Count: 86 Average Difference: 0.549 +/- 3.218 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 106 Average Difference: -0.116 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.238 ppm Count: 94 Average Difference: -0.053 +/- 1.244 ppm DATA CS_STAT_INFO CB RMS: 1.438 ppm Count: 82 Average Difference: -0.615 +/- 1.308 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 86 Average Difference: 0.023 +/- 0.646 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.470 4.470 4.439 0.031 RESID 2 (P): CA 63.246 63.246 62.614 0.632 RESID 2 (P): CB 32.388 32.388 32.319 0.069 RESID 3 (M): HA 4.476 4.476 4.390 0.086 RESID 3 (M): CA 56.002 56.002 56.942 -0.940 RESID 3 (M): CB 32.025 32.025 32.787 -0.762 RESID 4 (G): CA 45.433 45.433 45.001 0.432 RESID 5 (S): HA 4.427 4.427 4.588 -0.161 RESID 5 (S): CA 58.631 58.631 58.004 0.627 RESID 5 (S): CB 64.117 64.117 64.244 -0.127 RESID 7 (A): HA 4.425 4.425 4.249 0.176 RESID 7 (A): CA 52.645 52.645 52.410 0.235 RESID 7 (A): CB 19.616 19.616 16.941 2.675 RESID 8 (D): N 119.103 119.103 120.266 -1.163 RESID 8 (D): HA 4.621 4.621 4.494 0.127 RESID 8 (D): CA 55.170 55.170 56.336 -1.166 RESID 8 (D): CB 41.375 41.375 41.050 0.325 RESID 8 (D): H 8.353 8.353 8.645 -0.292 RESID 9 (K): N 117.781 117.781 117.468 0.313 RESID 9 (K): HA 4.966 4.966 4.698 0.268 RESID 9 (K): CA 55.367 55.367 54.239 1.128 RESID 9 (K): CB 36.080 36.080 34.292 1.788 RESID 9 (K): H 7.858 7.858 7.308 0.550 RESID 10 (I): N 114.675 114.675 121.472 -6.797 RESID 10 (I): HA 4.514 4.514 3.974 0.540 RESID 10 (I): CA 59.560 59.560 58.067 1.493 RESID 10 (I): CB 42.395 42.395 38.194 4.201 RESID 10 (I): H 8.254 8.254 8.434 -0.180 RESID 11 (K): N 121.626 121.626 127.771 -6.145 RESID 11 (K): HA 4.791 4.791 4.508 0.283 RESID 11 (K): CA 53.911 53.911 56.507 -2.596 RESID 11 (K): CB 33.603 33.603 31.876 1.727 RESID 11 (K): H 7.974 7.974 8.638 -0.664 RESID 12 (C): N 118.054 118.054 123.887 -5.833 RESID 12 (C): HA 5.638 5.638 5.278 0.360 RESID 12 (C): CA 56.658 56.658 56.717 -0.058 RESID 12 (C): CB 33.625 33.625 31.602 2.023 RESID 12 (C): H 7.256 7.256 9.149 -1.893 RESID 13 (S): N 117.042 117.042 116.592 0.450 RESID 13 (S): HA 5.625 5.625 5.632 -0.007 RESID 13 (S): CA 56.017 56.017 57.066 -1.049 RESID 13 (S): CB 66.920 66.920 65.517 1.403 RESID 13 (S): H 9.186 9.186 8.936 0.250 RESID 14 (H): N 119.162 119.162 120.637 -1.475 RESID 14 (H): HA 6.410 6.410 6.193 0.217 RESID 14 (H): CA 54.594 54.594 54.064 0.530 RESID 14 (H): CB 37.623 37.623 33.993 3.630 RESID 14 (H): H 9.902 9.902 9.367 0.535 RESID 15 (I): N 121.809 121.809 121.496 0.313 RESID 15 (I): HA 3.437 3.437 4.091 -0.654 RESID 15 (I): CA 61.876 61.876 59.803 2.074 RESID 15 (I): CB 41.793 41.793 41.382 0.411 RESID 15 (I): H 8.913 8.913 9.175 -0.262 RESID 16 (L): N 129.008 129.008 130.054 -1.046 RESID 16 (L): HA 5.018 5.018 4.810 0.208 RESID 16 (L): CA 52.663 52.663 53.754 -1.091 RESID 16 (L): CB 45.016 45.016 43.697 1.319 RESID 16 (L): H 7.632 7.632 8.312 -0.680 RESID 17 (V): N 117.991 117.991 120.854 -2.863 RESID 17 (V): HA 4.959 4.959 4.602 0.357 RESID 17 (V): CA 58.841 58.841 59.371 -0.530 RESID 17 (V): CB 34.789 34.789 35.290 -0.501 RESID 17 (V): H 9.025 9.025 9.257 -0.232 RESID 18 (K): N 119.296 119.296 119.122 0.174 RESID 18 (K): HA 4.401 4.401 4.364 0.037 RESID 18 (K): CA 59.373 59.373 57.473 1.900 RESID 18 (K): CB 34.310 34.310 32.880 1.430 RESID 18 (K): H 8.781 8.781 8.659 0.122 RESID 19 (K): N 114.107 114.107 119.090 -4.983 RESID 19 (K): HA 4.835 4.835 4.453 0.382 RESID 19 (K): CA 54.725 54.725 54.329 0.396 RESID 19 (K): CB 35.804 35.804 35.208 0.596 RESID 19 (K): H 8.023 8.023 7.857 0.166 RESID 20 (Q): N 125.662 125.662 121.640 4.022 RESID 20 (Q): HA 4.854 4.854 3.828 1.026 RESID 20 (Q): CA 59.435 59.435 60.295 -0.860 RESID 20 (Q): CB 27.969 27.969 28.118 -0.149 RESID 20 (Q): H 8.795 8.795 8.577 0.218 RESID 21 (G): CA 46.997 46.997 46.956 0.041 RESID 22 (E): N 119.712 119.712 122.149 -2.437 RESID 22 (E): HA 4.115 4.115 3.937 0.178 RESID 22 (E): CA 58.122 58.122 59.098 -0.976 RESID 22 (E): CB 29.716 29.716 29.209 0.507 RESID 22 (E): H 6.765 6.765 7.912 -1.147 RESID 23 (A): N 124.106 124.106 123.091 1.015 RESID 23 (A): HA 3.768 3.768 3.973 -0.205 RESID 23 (A): CA 54.905 54.905 55.384 -0.479 RESID 23 (A): CB 17.803 17.803 18.498 -0.695 RESID 23 (A): H 7.461 7.461 7.861 -0.400 RESID 24 (L): N 118.772 118.772 119.225 -0.453 RESID 24 (L): HA 4.179 4.179 4.184 -0.005 RESID 24 (L): CA 57.837 57.837 57.452 0.385 RESID 24 (L): CB 41.204 41.204 41.389 -0.185 RESID 24 (L): H 7.989 7.989 8.654 -0.665 RESID 25 (A): N 121.590 121.590 122.655 -1.065 RESID 25 (A): HA 4.196 4.196 3.986 0.210 RESID 25 (A): CA 55.196 55.196 55.198 -0.002 RESID 25 (A): CB 17.897 17.897 18.412 -0.515 RESID 25 (A): H 7.472 7.472 8.370 -0.898 RESID 26 (V): N 118.603 118.603 116.133 2.470 RESID 26 (V): HA 3.270 3.270 3.517 -0.247 RESID 26 (V): CA 67.307 67.307 66.243 1.065 RESID 26 (V): CB 31.412 31.412 31.073 0.339 RESID 26 (V): H 7.633 7.633 8.080 -0.447 RESID 27 (Q): N 117.799 117.799 119.867 -2.068 RESID 27 (Q): HA 3.956 3.956 3.904 0.052 RESID 27 (Q): CA 60.299 60.299 59.642 0.657 RESID 27 (Q): CB 29.820 29.820 28.650 1.170 RESID 27 (Q): H 8.000 8.000 8.226 -0.226 RESID 28 (E): N 118.775 118.775 119.302 -0.527 RESID 28 (E): HA 4.017 4.017 4.022 -0.005 RESID 28 (E): CA 59.575 59.575 58.939 0.636 RESID 28 (E): CB 29.610 29.610 29.557 0.053 RESID 28 (E): H 8.107 8.107 8.707 -0.600 RESID 29 (R): N 121.360 121.360 120.107 1.253 RESID 29 (R): HA 4.126 4.126 4.024 0.102 RESID 29 (R): CA 60.074 60.074 59.215 0.859 RESID 29 (R): CB 31.381 31.381 30.190 1.191 RESID 29 (R): H 8.084 8.084 8.254 -0.170 RESID 30 (L): N 120.289 120.289 120.939 -0.650 RESID 30 (L): HA 4.335 4.335 4.179 0.156 RESID 30 (L): CA 57.672 57.672 57.890 -0.218 RESID 30 (L): CB 41.740 41.740 41.135 0.605 RESID 30 (L): H 8.379 8.379 8.647 -0.268 RESID 31 (K): N 122.554 122.554 117.439 5.115 RESID 31 (K): HA 4.053 4.053 4.065 -0.012 RESID 31 (K): CA 59.429 59.429 57.892 1.537 RESID 31 (K): CB 32.319 32.319 31.360 0.959 RESID 31 (K): H 8.280 8.280 7.504 0.776 RESID 32 (A): N 119.271 119.271 119.320 -0.049 RESID 32 (A): HA 4.378 4.378 4.201 0.177 RESID 32 (A): CA 52.576 52.576 53.055 -0.479 RESID 32 (A): CB 18.821 18.821 19.383 -0.562 RESID 32 (A): H 7.557 7.557 7.845 -0.288 RESID 33 (G): N 105.104 105.104 105.465 -0.361 RESID 33 (G): CA 44.745 44.745 44.494 0.251 RESID 33 (G): H 7.758 7.758 7.836 -0.078 RESID 34 (E): N 121.024 121.024 120.421 0.603 RESID 34 (E): HA 4.279 4.279 4.425 -0.146 RESID 34 (E): CA 58.172 58.172 55.866 2.306 RESID 34 (E): CB 30.736 30.736 30.668 0.069 RESID 34 (E): H 7.871 7.871 7.968 -0.097 RESID 35 (K): N 121.214 121.214 120.608 0.606 RESID 35 (K): HA 4.265 4.265 4.376 -0.111 RESID 35 (K): CA 56.317 56.317 56.191 0.126 RESID 35 (K): CB 33.062 33.062 32.922 0.140 RESID 35 (K): H 8.776 8.776 8.514 0.262 RESID 36 (F): N 125.726 125.726 124.358 1.368 RESID 36 (F): HA 3.643 3.643 4.184 -0.541 RESID 36 (F): CA 62.830 62.830 62.419 0.411 RESID 36 (F): CB 40.295 40.295 39.302 0.993 RESID 36 (F): H 8.972 8.972 9.038 -0.066 RESID 37 (G): N 103.959 103.959 106.477 -2.518 RESID 37 (G): CA 47.345 47.345 47.018 0.327 RESID 37 (G): H 9.123 9.123 8.896 0.227 RESID 38 (K): N 120.432 120.432 122.667 -2.235 RESID 38 (K): HA 4.058 4.058 4.043 0.015 RESID 38 (K): CA 59.029 59.029 59.096 -0.067 RESID 38 (K): CB 32.655 32.655 32.334 0.321 RESID 38 (K): H 6.683 6.683 8.027 -1.344 RESID 39 (L): N 119.598 119.598 119.266 0.332 RESID 39 (L): HA 3.907 3.907 4.059 -0.152 RESID 39 (L): CA 57.614 57.614 57.697 -0.083 RESID 39 (L): CB 41.744 41.744 40.466 1.278 RESID 39 (L): H 7.754 7.754 8.069 -0.315 RESID 40 (A): N 121.385 121.385 122.849 -1.464 RESID 40 (A): HA 3.772 3.772 3.996 -0.224 RESID 40 (A): CA 55.875 55.875 54.894 0.981 RESID 40 (A): CB 17.185 17.185 18.367 -1.182 RESID 40 (A): H 8.437 8.437 8.465 -0.028 RESID 41 (K): N 116.991 116.991 117.810 -0.819 RESID 41 (K): HA 3.922 3.922 4.043 -0.121 RESID 41 (K): CA 59.759 59.759 58.929 0.830 RESID 41 (K): CB 32.611 32.611 32.304 0.307 RESID 41 (K): H 7.681 7.681 8.356 -0.675 RESID 42 (E): N 117.121 117.121 117.487 -0.366 RESID 42 (E): HA 4.028 4.028 4.143 -0.115 RESID 42 (E): CA 59.060 59.060 58.484 0.576 RESID 42 (E): CB 31.495 31.495 30.256 1.239 RESID 42 (E): H 7.796 7.796 8.049 -0.253 RESID 43 (L): N 112.754 112.754 118.018 -5.264 RESID 43 (L): HA 4.539 4.539 4.515 0.024 RESID 43 (L): CA 55.177 55.177 55.256 -0.079 RESID 43 (L): CB 45.062 45.062 43.429 1.633 RESID 43 (L): H 8.305 8.305 8.261 0.044 RESID 44 (S): N 110.514 110.514 114.908 -4.394 RESID 44 (S): HA 4.707 4.707 4.436 0.271 RESID 44 (S): CA 57.490 57.490 59.800 -2.310 RESID 44 (S): CB 65.461 65.461 63.604 1.857 RESID 44 (S): H 8.255 8.255 7.541 0.714 RESID 45 (I): N 120.438 120.438 116.529 3.909 RESID 45 (I): HA 4.419 4.419 4.198 0.221 RESID 45 (I): CA 61.859 61.859 60.793 1.066 RESID 45 (I): CB 37.129 37.129 38.157 -1.028 RESID 45 (I): H 9.238 9.238 8.258 0.980 RESID 46 (D): N 120.068 120.068 121.922 -1.854 RESID 46 (D): HA 4.378 4.378 4.689 -0.311 RESID 46 (D): CA 52.752 52.752 52.953 -0.201 RESID 46 (D): CB 40.416 40.416 41.077 -0.661 RESID 46 (D): H 7.488 7.488 7.644 -0.156 RESID 47 (G): N 114.910 114.910 113.516 1.394 RESID 47 (G): CA 47.318 47.318 46.834 0.484 RESID 47 (G): H 8.562 8.562 8.258 0.304 RESID 48 (G): N 106.725 106.725 109.808 -3.083 RESID 48 (G): CA 46.626 46.626 46.961 -0.335 RESID 48 (G): H 8.328 8.328 8.085 0.243 RESID 49 (S): N 110.646 110.646 118.332 -7.686 RESID 49 (S): HA 4.560 4.560 4.241 0.319 RESID 49 (S): CA 59.559 59.559 61.950 -2.390 RESID 49 (S): CB 65.469 65.469 63.149 2.320 RESID 49 (S): H 7.255 7.255 8.532 -1.277 RESID 50 (A): N 130.821 130.821 125.086 5.735 RESID 50 (A): HA 3.826 3.826 4.045 -0.219 RESID 50 (A): CA 56.870 56.870 54.873 1.997 RESID 50 (A): CB 19.385 19.385 18.041 1.343 RESID 50 (A): H 8.571 8.571 7.936 0.635 RESID 51 (K): N 110.700 110.700 119.434 -8.734 RESID 51 (K): HA 4.237 4.237 4.091 0.146 RESID 51 (K): CA 57.587 57.587 58.401 -0.814 RESID 51 (K): CB 32.118 32.118 32.288 -0.169 RESID 51 (K): H 7.761 7.761 8.289 -0.528 RESID 52 (R): N 120.280 120.280 118.138 2.142 RESID 52 (R): HA 4.787 4.787 4.578 0.209 RESID 52 (R): CA 54.202 54.202 55.323 -1.121 RESID 52 (R): CB 29.504 29.504 30.139 -0.635 RESID 52 (R): H 7.650 7.650 7.530 0.119 RESID 53 (D): N 117.809 117.809 116.206 1.603 RESID 53 (D): HA 4.401 4.401 4.289 0.112 RESID 53 (D): CA 56.347 56.347 54.763 1.584 RESID 53 (D): CB 38.622 38.622 38.337 0.284 RESID 53 (D): H 8.157 8.157 8.403 -0.246 RESID 54 (G): N 104.041 104.041 105.918 -1.877 RESID 54 (G): CA 45.628 45.628 46.389 -0.761 RESID 54 (G): H 8.279 8.279 9.182 -0.903 RESID 55 (S): N 113.436 113.436 118.837 -5.401 RESID 55 (S): HA 4.578 4.578 4.271 0.307 RESID 55 (S): CA 59.851 59.851 58.622 1.229 RESID 55 (S): CB 64.102 64.102 62.192 1.910 RESID 55 (S): H 7.524 7.524 8.048 -0.524 RESID 56 (L): N 126.328 126.328 123.318 3.010 RESID 56 (L): HA 4.491 4.491 4.032 0.459 RESID 56 (L): CA 54.138 54.138 56.753 -2.615 RESID 56 (L): CB 43.260 43.260 42.224 1.036 RESID 56 (L): H 8.818 8.818 8.617 0.201 RESID 57 (G): N 107.077 107.077 103.843 3.234 RESID 57 (G): CA 45.195 45.195 44.538 0.657 RESID 57 (G): H 8.072 8.072 8.077 -0.005 RESID 58 (Y): N 115.734 115.734 120.794 -5.060 RESID 58 (Y): HA 5.191 5.191 4.802 0.389 RESID 58 (Y): CA 57.850 57.850 54.812 3.038 RESID 58 (Y): CB 40.674 40.674 36.254 4.420 RESID 58 (Y): H 8.348 8.348 7.702 0.646 RESID 59 (F): N 118.174 118.174 120.768 -2.594 RESID 59 (F): HA 5.037 5.037 5.110 -0.073 RESID 59 (F): CA 56.315 56.315 55.862 0.453 RESID 59 (F): CB 41.590 41.590 41.475 0.115 RESID 59 (F): H 9.136 9.136 8.130 1.006 RESID 60 (G): N 106.839 106.839 108.323 -1.484 RESID 60 (G): CA 43.161 43.161 43.721 -0.560 RESID 60 (G): H 8.594 8.594 8.555 0.039 RESID 61 (R): N 119.161 119.161 118.212 0.949 RESID 61 (R): HA 4.003 4.003 4.574 -0.571 RESID 61 (R): CA 57.419 57.419 56.549 0.870 RESID 61 (R): CB 30.298 30.298 31.609 -1.311 RESID 61 (R): H 8.833 8.833 8.476 0.357 RESID 62 (G): N 112.714 112.714 111.139 1.575 RESID 62 (G): CA 45.501 45.501 46.806 -1.305 RESID 62 (G): H 10.418 10.418 10.214 0.204 RESID 63 (K): N 120.687 120.687 119.242 1.445 RESID 63 (K): HA 4.386 4.386 4.154 0.232 RESID 63 (K): CA 57.120 57.120 57.785 -0.665 RESID 63 (K): CB 34.862 34.862 32.478 2.384 RESID 63 (K): H 7.706 7.706 8.531 -0.825 RESID 64 (M): N 117.704 117.704 116.451 1.253 RESID 64 (M): HA 4.608 4.608 4.436 0.172 RESID 64 (M): CA 51.959 51.959 53.153 -1.194 RESID 64 (M): CB 33.012 33.012 34.794 -1.782 RESID 64 (M): H 9.046 9.046 7.544 1.502 RESID 65 (V): N 113.540 113.540 119.331 -5.791 RESID 65 (V): HA 4.213 4.213 4.060 0.153 RESID 65 (V): CA 62.340 62.340 62.715 -0.375 RESID 65 (V): CB 32.801 32.801 32.918 -0.117 RESID 65 (V): H 8.043 8.043 8.031 0.012 RESID 66 (K): N 124.592 124.592 124.617 -0.025 RESID 66 (K): HA 4.203 4.203 4.376 -0.173 RESID 66 (K): CA 61.422 61.422 61.293 0.129 RESID 66 (K): CB 30.433 30.433 30.297 0.136 RESID 66 (K): H 8.877 8.877 8.938 -0.061 RESID 67 (P): HA 4.451 4.451 4.230 0.221 RESID 67 (P): CA 66.049 66.049 66.042 0.007 RESID 67 (P): CB 31.251 31.251 31.433 -0.182 RESID 68 (F): N 115.149 115.149 118.920 -3.771 RESID 68 (F): HA 3.687 3.687 4.018 -0.331 RESID 68 (F): CA 60.756 60.756 61.838 -1.082 RESID 68 (F): CB 40.182 40.182 38.957 1.225 RESID 68 (F): H 6.997 6.997 7.910 -0.913 RESID 69 (E): N 119.933 119.933 119.262 0.671 RESID 69 (E): HA 3.996 3.996 4.151 -0.155 RESID 69 (E): CA 60.964 60.964 60.083 0.881 RESID 69 (E): CB 30.925 30.925 29.576 1.349 RESID 69 (E): H 8.562 8.562 8.253 0.309 RESID 70 (D): N 116.956 116.956 120.138 -3.182 RESID 70 (D): HA 4.385 4.385 4.494 -0.109 RESID 70 (D): CA 57.173 57.173 57.531 -0.358 RESID 70 (D): CB 40.188 40.188 40.724 -0.536 RESID 70 (D): H 9.074 9.074 8.424 0.650 RESID 71 (A): N 117.745 117.745 122.160 -4.415 RESID 71 (A): HA 4.172 4.172 3.887 0.285 RESID 71 (A): CA 54.315 54.315 55.440 -1.125 RESID 71 (A): CB 20.502 20.502 18.305 2.197 RESID 71 (A): H 6.888 6.888 8.003 -1.115 RESID 72 (A): N 120.783 120.783 121.736 -0.953 RESID 72 (A): HA 3.746 3.746 3.810 -0.064 RESID 72 (A): CA 55.393 55.393 54.884 0.509 RESID 72 (A): CB 19.084 19.084 18.619 0.465 RESID 72 (A): H 8.860 8.860 7.832 1.028 RESID 73 (F): N 110.353 110.353 116.610 -6.257 RESID 73 (F): HA 4.021 4.021 4.189 -0.168 RESID 73 (F): CA 61.566 61.566 61.757 -0.191 RESID 73 (F): CB 38.327 38.327 38.771 -0.444 RESID 73 (F): H 8.275 8.275 8.420 -0.145 RESID 74 (R): N 116.189 116.189 119.207 -3.018 RESID 74 (R): HA 4.474 4.474 4.096 0.378 RESID 74 (R): CA 56.367 56.367 59.386 -3.019 RESID 74 (R): CB 31.700 31.700 30.657 1.043 RESID 74 (R): H 7.047 7.047 8.562 -1.515 RESID 75 (L): N 119.425 119.425 118.895 0.530 RESID 75 (L): HA 4.279 4.279 4.577 -0.298 RESID 75 (L): CA 55.001 55.001 53.464 1.537 RESID 75 (L): CB 43.145 43.145 40.451 2.694 RESID 75 (L): H 7.033 7.033 8.072 -1.039 RESID 76 (Q): N 121.205 121.205 120.667 0.538 RESID 76 (Q): HA 4.407 4.407 3.897 0.510 RESID 76 (Q): CA 54.459 54.459 59.067 -4.608 RESID 76 (Q): CB 29.620 29.620 28.369 1.251 RESID 76 (Q): H 9.087 9.087 7.805 1.282 RESID 77 (V): N 121.809 121.809 117.345 4.464 RESID 77 (V): HA 4.403 4.403 3.773 0.630 RESID 77 (V): CA 67.583 67.583 64.572 3.011 RESID 77 (V): CB 28.616 28.616 31.250 -2.634 RESID 77 (V): H 8.901 8.901 8.167 0.734 RESID 78 (G): N 117.559 117.559 106.288 11.271 RESID 78 (G): CA 45.133 45.133 44.734 0.399 RESID 78 (G): H 9.049 9.049 8.110 0.939 RESID 79 (E): N 122.304 122.304 120.280 2.024 RESID 79 (E): HA 4.267 4.267 4.458 -0.191 RESID 79 (E): CA 56.547 56.547 56.214 0.333 RESID 79 (E): CB 32.290 32.290 31.379 0.911 RESID 79 (E): H 8.093 8.093 8.164 -0.071 RESID 80 (V): N 122.253 122.253 120.244 2.009 RESID 80 (V): HA 5.046 5.046 4.193 0.853 RESID 80 (V): CA 60.322 60.322 61.852 -1.530 RESID 80 (V): CB 33.557 33.557 32.552 1.005 RESID 80 (V): H 8.133 8.133 8.380 -0.247 RESID 81 (S): N 125.484 125.484 123.838 1.646 RESID 81 (S): HA 4.346 4.346 4.450 -0.104 RESID 81 (S): CA 59.316 59.316 58.091 1.225 RESID 81 (S): CB 65.988 65.988 63.840 2.148 RESID 81 (S): H 9.927 9.927 8.987 0.940 RESID 82 (E): N 116.381 116.381 121.115 -4.734 RESID 82 (E): HA 4.623 4.623 4.533 0.090 RESID 82 (E): CA 55.651 55.651 55.834 -0.182 RESID 82 (E): CB 28.330 28.330 28.924 -0.594 RESID 82 (E): H 7.986 7.986 8.569 -0.583 RESID 83 (P): HA 4.733 4.733 4.447 0.286 RESID 83 (P): CA 63.682 63.682 63.683 -0.001 RESID 83 (P): CB 31.442 31.442 31.842 -0.400 RESID 84 (V): N 127.594 127.594 126.035 1.559 RESID 84 (V): HA 4.361 4.361 4.380 -0.019 RESID 84 (V): CA 61.251 61.251 60.950 0.301 RESID 84 (V): CB 35.610 35.610 32.781 2.829 RESID 84 (V): H 9.630 9.630 9.407 0.223 RESID 85 (K): N 130.184 130.184 130.691 -0.507 RESID 85 (K): HA 4.280 4.280 4.198 0.082 RESID 85 (K): CA 56.161 56.161 56.562 -0.401 RESID 85 (K): CB 33.684 33.684 33.328 0.356 RESID 85 (K): H 8.827 8.827 8.904 -0.077 RESID 86 (S): N 125.071 125.071 122.313 2.758 RESID 86 (S): HA 4.925 4.925 4.836 0.089 RESID 86 (S): CA 56.939 56.939 56.647 0.292 RESID 86 (S): CB 67.836 67.836 66.516 1.320 RESID 86 (S): H 9.594 9.594 8.792 0.802 RESID 87 (E): N 118.510 118.510 119.587 -1.077 RESID 87 (E): HA 4.120 4.120 4.035 0.085 RESID 87 (E): CA 58.085 58.085 58.231 -0.146 RESID 87 (E): CB 29.380 29.380 29.241 0.139 RESID 87 (E): H 9.615 9.615 8.991 0.624 RESID 88 (F): N 118.385 118.385 119.484 -1.099 RESID 88 (F): HA 4.539 4.539 4.277 0.262 RESID 88 (F): CA 58.501 58.501 59.917 -1.417 RESID 88 (F): CB 40.159 40.159 39.827 0.332 RESID 88 (F): H 8.817 8.817 7.637 1.180 RESID 89 (G): N 107.269 107.269 103.498 3.771 RESID 89 (G): CA 45.088 45.088 45.060 0.028 RESID 89 (G): H 7.405 7.405 7.746 -0.341 RESID 90 (Y): N 119.181 119.181 120.392 -1.211 RESID 90 (Y): HA 5.080 5.080 5.604 -0.524 RESID 90 (Y): CA 57.336 57.336 56.894 0.442 RESID 90 (Y): CB 41.829 41.829 40.889 0.940 RESID 90 (Y): H 9.119 9.119 8.470 0.649 RESID 91 (H): N 120.399 120.399 121.069 -0.670 RESID 91 (H): HA 5.557 5.557 5.613 -0.056 RESID 91 (H): CA 54.446 54.446 54.018 0.428 RESID 91 (H): CB 31.297 31.297 33.657 -2.360 RESID 91 (H): H 9.879 9.879 9.712 0.167 RESID 92 (V): N 122.606 122.606 121.623 0.983 RESID 92 (V): HA 3.987 3.987 4.377 -0.390 RESID 92 (V): CA 63.928 63.928 61.800 2.128 RESID 92 (V): CB 33.222 33.222 34.008 -0.786 RESID 92 (V): H 9.102 9.102 9.248 -0.146 RESID 93 (I): N 128.087 128.087 127.744 0.343 RESID 93 (I): HA 4.779 4.779 5.262 -0.483 RESID 93 (I): CA 60.936 60.936 59.762 1.174 RESID 93 (I): CB 41.772 41.772 40.681 1.091 RESID 93 (I): H 8.623 8.623 9.502 -0.879 RESID 94 (K): N 125.877 125.877 128.031 -2.154 RESID 94 (K): HA 5.311 5.311 5.086 0.225 RESID 94 (K): CA 54.233 54.233 53.750 0.483 RESID 94 (K): CB 36.488 36.488 36.351 0.137 RESID 94 (K): H 8.881 8.881 9.027 -0.146 RESID 95 (R): N 126.274 126.274 124.289 1.985 RESID 95 (R): HA 5.023 5.023 4.145 0.878 RESID 95 (R): CA 56.014 56.014 56.722 -0.708 RESID 95 (R): CB 29.757 29.757 31.145 -1.389 RESID 95 (R): H 7.955 7.955 7.917 0.038 RESID 96 (L): N 129.551 129.551 126.649 2.902 RESID 96 (L): HA 4.587 4.587 4.460 0.127 RESID 96 (L): CA 54.521 54.521 53.454 1.067 RESID 96 (L): CB 44.384 44.384 45.125 -0.741 RESID 96 (L): H 9.017 9.017 8.707 0.310 N HA C CA CB H RESID 3 (M): ----- 0.086 ----- -0.940 -0.762 ----- RESID 4 (G): ----- ----- ----- 0.432 ----- ----- RESID 5 (S): ----- -0.161 ----- 0.627 -0.127 ----- RESID 7 (A): ----- 0.176 ----- 0.235 2.675 ----- RESID 8 (D): -1.163 0.127 ----- -1.166 0.325 -0.292 RESID 9 (K): 0.313 0.268 ----- 1.128 1.788 0.550 RESID 10 (I): -6.797 0.540 ----- 1.493 4.201 -0.180 RESID 11 (K): -6.145 0.283 ----- -2.596 1.727 -0.664 RESID 12 (C): -5.833 0.360 ----- -0.058 2.023 -1.893 RESID 13 (S): 0.450 -0.007 ----- -1.049 1.403 0.250 RESID 14 (H): -1.475 0.217 ----- 0.530 3.630 0.535 RESID 15 (I): 0.313 -0.654 ----- 2.074 0.411 -0.262 RESID 16 (L): -1.046 0.208 ----- -1.091 1.319 -0.680 RESID 17 (V): -2.863 0.357 ----- -0.530 -0.501 -0.232 RESID 18 (K): 0.174 0.037 ----- 1.900 1.430 0.122 RESID 19 (K): -4.983 0.382 ----- 0.396 0.596 0.166 RESID 20 (Q): 4.022 1.026 ----- -0.860 -0.149 0.218 RESID 21 (G): ----- ----- ----- 0.041 ----- ----- RESID 22 (E): -2.437 0.178 ----- -0.976 0.507 -1.147 RESID 23 (A): 1.015 -0.205 ----- -0.479 -0.695 -0.400 RESID 24 (L): -0.453 -0.005 ----- 0.385 -0.185 -0.665 RESID 25 (A): -1.065 0.210 ----- -0.002 -0.515 -0.898 RESID 26 (V): 2.470 -0.247 ----- 1.065 0.339 -0.447 RESID 27 (Q): -2.068 0.052 ----- 0.657 1.170 -0.226 RESID 28 (E): -0.527 -0.005 ----- 0.636 0.053 -0.600 RESID 29 (R): 1.253 0.102 ----- 0.859 1.191 -0.170 RESID 30 (L): -0.650 0.156 ----- -0.218 0.605 -0.268 RESID 31 (K): 5.115 -0.012 ----- 1.537 0.959 0.776 RESID 32 (A): -0.049 0.177 ----- -0.479 -0.562 -0.288 RESID 33 (G): -0.361 ----- ----- 0.251 ----- -0.078 RESID 34 (E): 0.603 -0.146 ----- 2.306 0.069 -0.097 RESID 35 (K): 0.606 -0.111 ----- 0.126 0.140 0.262 RESID 36 (F): 1.368 -0.541 ----- 0.411 0.993 -0.066 RESID 37 (G): -2.518 ----- ----- 0.327 ----- 0.227 RESID 38 (K): -2.235 0.015 ----- -0.067 0.321 -1.344 RESID 39 (L): 0.332 -0.152 ----- -0.083 1.278 -0.315 RESID 40 (A): -1.464 -0.224 ----- 0.981 -1.182 -0.028 RESID 41 (K): -0.819 -0.121 ----- 0.830 0.307 -0.675 RESID 42 (E): -0.366 -0.115 ----- 0.576 1.239 -0.253 RESID 43 (L): -5.264 0.024 ----- -0.079 1.633 0.044 RESID 44 (S): -4.394 0.271 ----- -2.310 1.857 0.714 RESID 45 (I): 3.909 0.221 ----- 1.066 -1.028 0.980 RESID 46 (D): -1.854 -0.311 ----- -0.201 -0.661 -0.156 RESID 47 (G): 1.394 ----- ----- 0.484 ----- 0.304 RESID 48 (G): -3.083 ----- ----- -0.335 ----- 0.243 RESID 49 (S): -7.686 0.319 ----- -2.390 2.320 -1.277 RESID 50 (A): 5.735 -0.219 ----- 1.997 1.343 0.635 RESID 51 (K): -8.734 0.146 ----- -0.814 -0.169 -0.528 RESID 52 (R): 2.142 0.209 ----- -1.121 -0.635 0.119 RESID 53 (D): 1.603 0.112 ----- 1.584 0.284 -0.246 RESID 54 (G): -1.877 ----- ----- -0.761 ----- -0.903 RESID 55 (S): -5.401 0.307 ----- 1.229 1.910 -0.524 RESID 56 (L): 3.010 0.459 ----- -2.615 1.036 0.201 RESID 57 (G): 3.234 ----- ----- 0.657 ----- -0.005 RESID 58 (Y): -5.060 0.389 ----- 3.038 4.420 0.646 RESID 59 (F): -2.594 -0.073 ----- 0.453 0.115 1.006 RESID 60 (G): -1.484 ----- ----- -0.560 ----- 0.039 RESID 61 (R): 0.949 -0.571 ----- 0.870 -1.311 0.357 RESID 62 (G): 1.575 ----- ----- -1.305 ----- 0.204 RESID 63 (K): 1.445 0.232 ----- -0.665 2.384 -0.825 RESID 64 (M): 1.253 0.172 ----- -1.194 -1.782 1.502 RESID 65 (V): -5.791 0.153 ----- -0.375 -0.117 0.012 RESID 66 (K): -0.025 -0.173 ----- 0.129 0.136 -0.061 RESID 67 (P): ----- 0.221 ----- 0.007 -0.182 ----- RESID 68 (F): -3.771 -0.331 ----- -1.082 1.225 -0.913 RESID 69 (E): 0.671 -0.155 ----- 0.881 1.349 0.309 RESID 70 (D): -3.182 -0.109 ----- -0.358 -0.536 0.650 RESID 71 (A): -4.415 0.285 ----- -1.125 2.197 -1.115 RESID 72 (A): -0.953 -0.064 ----- 0.509 0.465 1.028 RESID 73 (F): -6.257 -0.168 ----- -0.191 -0.444 -0.145 RESID 74 (R): -3.018 0.378 ----- -3.019 1.043 -1.515 RESID 75 (L): 0.530 -0.298 ----- 1.537 2.694 -1.039 RESID 76 (Q): 0.538 0.510 ----- -4.608 1.251 1.282 RESID 77 (V): 4.464 0.630 ----- 3.011 -2.634 0.734 RESID 78 (G): 11.271 ----- ----- 0.399 ----- 0.939 RESID 79 (E): 2.024 -0.191 ----- 0.333 0.911 -0.071 RESID 80 (V): 2.009 0.853 ----- -1.530 1.005 -0.247 RESID 81 (S): 1.646 -0.104 ----- 1.225 2.148 0.940 RESID 82 (E): -4.734 0.090 ----- -0.182 -0.594 -0.583 RESID 83 (P): ----- 0.286 ----- -0.001 -0.400 ----- RESID 84 (V): 1.559 -0.019 ----- 0.301 2.829 0.223 RESID 85 (K): -0.507 0.082 ----- -0.401 0.356 -0.077 RESID 86 (S): 2.758 0.089 ----- 0.292 1.320 0.802 RESID 87 (E): -1.077 0.085 ----- -0.146 0.139 0.624 RESID 88 (F): -1.099 0.262 ----- -1.417 0.332 1.180 RESID 89 (G): 3.771 ----- ----- 0.028 ----- -0.341 RESID 90 (Y): -1.211 -0.524 ----- 0.442 0.940 0.649 RESID 91 (H): -0.670 -0.056 ----- 0.428 -2.360 0.167 RESID 92 (V): 0.983 -0.390 ----- 2.128 -0.786 -0.146 RESID 93 (I): 0.343 -0.483 ----- 1.174 1.091 -0.879 RESID 94 (K): -2.154 0.225 ----- 0.483 0.137 -0.146 RESID 95 (R): 1.985 0.878 ----- -0.708 -1.389 0.038 RESID 96 (L): 2.902 0.127 ----- 1.067 -0.741 0.310 DATA CS_STAT_INFO N RMS: 3.302 ppm Count: 86 Average Difference: 0.580 +/- 3.269 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 106 Average Difference: -0.123 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.239 ppm Count: 94 Average Difference: -0.065 +/- 1.244 ppm DATA CS_STAT_INFO CB RMS: 1.442 ppm Count: 82 Average Difference: -0.600 +/- 1.319 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 86 Average Difference: 0.046 +/- 0.660 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.470 4.470 4.425 0.045 RESID 2 (P): CA 63.246 63.246 62.725 0.521 RESID 2 (P): CB 32.388 32.388 32.395 -0.007 RESID 3 (M): HA 4.476 4.476 4.415 0.061 RESID 3 (M): CA 56.002 56.002 54.898 1.104 RESID 3 (M): CB 32.025 32.025 34.610 -2.585 RESID 4 (G): CA 45.433 45.433 45.501 -0.068 RESID 5 (S): HA 4.427 4.427 4.407 0.020 RESID 5 (S): CA 58.631 58.631 58.264 0.367 RESID 5 (S): CB 64.117 64.117 62.818 1.299 RESID 7 (A): HA 4.425 4.425 4.036 0.389 RESID 7 (A): CA 52.645 52.645 54.130 -1.485 RESID 7 (A): CB 19.616 19.616 18.280 1.336 RESID 8 (D): N 119.103 119.103 118.325 0.778 RESID 8 (D): HA 4.621 4.621 4.463 0.158 RESID 8 (D): CA 55.170 55.170 56.473 -1.303 RESID 8 (D): CB 41.375 41.375 41.380 -0.005 RESID 8 (D): H 8.353 8.353 8.538 -0.185 RESID 9 (K): N 117.781 117.781 117.856 -0.075 RESID 9 (K): HA 4.966 4.966 4.427 0.539 RESID 9 (K): CA 55.367 55.367 56.612 -1.245 RESID 9 (K): CB 36.080 36.080 33.265 2.815 RESID 9 (K): H 7.858 7.858 7.632 0.226 RESID 10 (I): N 114.675 114.675 121.530 -6.855 RESID 10 (I): HA 4.514 4.514 4.129 0.385 RESID 10 (I): CA 59.560 59.560 59.837 -0.277 RESID 10 (I): CB 42.395 42.395 39.146 3.249 RESID 10 (I): H 8.254 8.254 8.456 -0.202 RESID 11 (K): N 121.626 121.626 127.928 -6.302 RESID 11 (K): HA 4.791 4.791 4.832 -0.041 RESID 11 (K): CA 53.911 53.911 56.197 -2.286 RESID 11 (K): CB 33.603 33.603 31.984 1.619 RESID 11 (K): H 7.974 7.974 8.739 -0.765 RESID 12 (C): N 118.054 118.054 123.478 -5.424 RESID 12 (C): HA 5.638 5.638 5.367 0.271 RESID 12 (C): CA 56.658 56.658 56.251 0.407 RESID 12 (C): CB 33.625 33.625 31.200 2.425 RESID 12 (C): H 7.256 7.256 9.541 -2.285 RESID 13 (S): N 117.042 117.042 115.602 1.440 RESID 13 (S): HA 5.625 5.625 5.780 -0.155 RESID 13 (S): CA 56.017 56.017 57.052 -1.035 RESID 13 (S): CB 66.920 66.920 66.364 0.556 RESID 13 (S): H 9.186 9.186 9.014 0.172 RESID 14 (H): N 119.162 119.162 119.919 -0.757 RESID 14 (H): HA 6.410 6.410 6.240 0.170 RESID 14 (H): CA 54.594 54.594 54.095 0.499 RESID 14 (H): CB 37.623 37.623 34.307 3.316 RESID 14 (H): H 9.902 9.902 9.273 0.629 RESID 15 (I): N 121.809 121.809 121.002 0.807 RESID 15 (I): HA 3.437 3.437 4.176 -0.739 RESID 15 (I): CA 61.876 61.876 59.926 1.950 RESID 15 (I): CB 41.793 41.793 41.082 0.711 RESID 15 (I): H 8.913 8.913 9.228 -0.315 RESID 16 (L): N 129.008 129.008 129.982 -0.974 RESID 16 (L): HA 5.018 5.018 5.088 -0.070 RESID 16 (L): CA 52.663 52.663 53.483 -0.820 RESID 16 (L): CB 45.016 45.016 43.817 1.199 RESID 16 (L): H 7.632 7.632 8.426 -0.794 RESID 17 (V): N 117.991 117.991 120.861 -2.870 RESID 17 (V): HA 4.959 4.959 4.618 0.341 RESID 17 (V): CA 58.841 58.841 59.051 -0.210 RESID 17 (V): CB 34.789 34.789 35.594 -0.805 RESID 17 (V): H 9.025 9.025 9.294 -0.269 RESID 18 (K): N 119.296 119.296 120.219 -0.923 RESID 18 (K): HA 4.401 4.401 4.328 0.073 RESID 18 (K): CA 59.373 59.373 57.894 1.479 RESID 18 (K): CB 34.310 34.310 32.546 1.764 RESID 18 (K): H 8.781 8.781 8.506 0.275 RESID 19 (K): N 114.107 114.107 120.849 -6.742 RESID 19 (K): HA 4.835 4.835 4.492 0.344 RESID 19 (K): CA 54.725 54.725 54.852 -0.128 RESID 19 (K): CB 35.804 35.804 33.825 1.978 RESID 19 (K): H 8.023 8.023 7.487 0.536 RESID 20 (Q): N 125.662 125.662 123.192 2.470 RESID 20 (Q): HA 4.854 4.854 3.632 1.222 RESID 20 (Q): CA 59.435 59.435 59.546 -0.111 RESID 20 (Q): CB 27.969 27.969 28.142 -0.173 RESID 20 (Q): H 8.795 8.795 8.735 0.060 RESID 21 (G): CA 46.997 46.997 46.996 0.001 RESID 22 (E): N 119.712 119.712 122.421 -2.709 RESID 22 (E): HA 4.115 4.115 4.014 0.101 RESID 22 (E): CA 58.122 58.122 59.488 -1.366 RESID 22 (E): CB 29.716 29.716 29.388 0.328 RESID 22 (E): H 6.765 6.765 8.344 -1.579 RESID 23 (A): N 124.106 124.106 122.856 1.250 RESID 23 (A): HA 3.768 3.768 3.986 -0.218 RESID 23 (A): CA 54.905 54.905 55.340 -0.435 RESID 23 (A): CB 17.803 17.803 18.523 -0.720 RESID 23 (A): H 7.461 7.461 7.944 -0.483 RESID 24 (L): N 118.772 118.772 119.182 -0.410 RESID 24 (L): HA 4.179 4.179 3.874 0.305 RESID 24 (L): CA 57.837 57.837 57.882 -0.045 RESID 24 (L): CB 41.204 41.204 41.616 -0.412 RESID 24 (L): H 7.989 7.989 8.579 -0.590 RESID 25 (A): N 121.590 121.590 122.185 -0.595 RESID 25 (A): HA 4.196 4.196 3.958 0.238 RESID 25 (A): CA 55.196 55.196 55.321 -0.124 RESID 25 (A): CB 17.897 17.897 18.305 -0.408 RESID 25 (A): H 7.472 7.472 8.421 -0.949 RESID 26 (V): N 118.603 118.603 116.360 2.243 RESID 26 (V): HA 3.270 3.270 3.582 -0.312 RESID 26 (V): CA 67.307 67.307 65.685 1.622 RESID 26 (V): CB 31.412 31.412 30.264 1.148 RESID 26 (V): H 7.633 7.633 8.088 -0.455 RESID 27 (Q): N 117.799 117.799 121.296 -3.497 RESID 27 (Q): HA 3.956 3.956 3.981 -0.025 RESID 27 (Q): CA 60.299 60.299 59.276 1.023 RESID 27 (Q): CB 29.820 29.820 28.316 1.504 RESID 27 (Q): H 8.000 8.000 8.322 -0.322 RESID 28 (E): N 118.775 118.775 119.081 -0.306 RESID 28 (E): HA 4.017 4.017 3.999 0.018 RESID 28 (E): CA 59.575 59.575 58.815 0.760 RESID 28 (E): CB 29.610 29.610 29.662 -0.052 RESID 28 (E): H 8.107 8.107 8.320 -0.213 RESID 29 (R): N 121.360 121.360 120.012 1.348 RESID 29 (R): HA 4.126 4.126 4.125 0.001 RESID 29 (R): CA 60.074 60.074 58.384 1.690 RESID 29 (R): CB 31.381 31.381 29.826 1.555 RESID 29 (R): H 8.084 8.084 8.193 -0.109 RESID 30 (L): N 120.289 120.289 120.683 -0.394 RESID 30 (L): HA 4.335 4.335 4.204 0.131 RESID 30 (L): CA 57.672 57.672 58.044 -0.372 RESID 30 (L): CB 41.740 41.740 41.111 0.629 RESID 30 (L): H 8.379 8.379 8.886 -0.507 RESID 31 (K): N 122.554 122.554 118.634 3.920 RESID 31 (K): HA 4.053 4.053 4.131 -0.078 RESID 31 (K): CA 59.429 59.429 58.040 1.389 RESID 31 (K): CB 32.319 32.319 31.235 1.084 RESID 31 (K): H 8.280 8.280 7.636 0.644 RESID 32 (A): N 119.271 119.271 120.382 -1.111 RESID 32 (A): HA 4.378 4.378 4.310 0.068 RESID 32 (A): CA 52.576 52.576 52.275 0.301 RESID 32 (A): CB 18.821 18.821 19.024 -0.203 RESID 32 (A): H 7.557 7.557 7.754 -0.197 RESID 33 (G): N 105.104 105.104 106.353 -1.249 RESID 33 (G): CA 44.745 44.745 44.850 -0.105 RESID 33 (G): H 7.758 7.758 8.193 -0.435 RESID 34 (E): N 121.024 121.024 120.487 0.537 RESID 34 (E): HA 4.279 4.279 4.416 -0.137 RESID 34 (E): CA 58.172 58.172 55.529 2.643 RESID 34 (E): CB 30.736 30.736 30.845 -0.109 RESID 34 (E): H 7.871 7.871 7.651 0.220 RESID 35 (K): N 121.214 121.214 122.072 -0.858 RESID 35 (K): HA 4.265 4.265 4.309 -0.044 RESID 35 (K): CA 56.317 56.317 56.761 -0.444 RESID 35 (K): CB 33.062 33.062 33.120 -0.058 RESID 35 (K): H 8.776 8.776 8.608 0.168 RESID 36 (F): N 125.726 125.726 126.000 -0.274 RESID 36 (F): HA 3.643 3.643 4.233 -0.590 RESID 36 (F): CA 62.830 62.830 62.097 0.733 RESID 36 (F): CB 40.295 40.295 39.367 0.928 RESID 36 (F): H 8.972 8.972 9.072 -0.100 RESID 37 (G): N 103.959 103.959 106.191 -2.232 RESID 37 (G): CA 47.345 47.345 47.281 0.064 RESID 37 (G): H 9.123 9.123 9.015 0.108 RESID 38 (K): N 120.432 120.432 122.452 -2.020 RESID 38 (K): HA 4.058 4.058 4.037 0.021 RESID 38 (K): CA 59.029 59.029 59.124 -0.095 RESID 38 (K): CB 32.655 32.655 32.317 0.338 RESID 38 (K): H 6.683 6.683 7.293 -0.610 RESID 39 (L): N 119.598 119.598 119.417 0.181 RESID 39 (L): HA 3.907 3.907 3.957 -0.050 RESID 39 (L): CA 57.614 57.614 57.427 0.187 RESID 39 (L): CB 41.744 41.744 40.489 1.256 RESID 39 (L): H 7.754 7.754 7.896 -0.142 RESID 40 (A): N 121.385 121.385 122.630 -1.245 RESID 40 (A): HA 3.772 3.772 3.933 -0.161 RESID 40 (A): CA 55.875 55.875 54.813 1.062 RESID 40 (A): CB 17.185 17.185 18.451 -1.266 RESID 40 (A): H 8.437 8.437 8.378 0.059 RESID 41 (K): N 116.991 116.991 116.700 0.291 RESID 41 (K): HA 3.922 3.922 4.017 -0.095 RESID 41 (K): CA 59.759 59.759 59.213 0.546 RESID 41 (K): CB 32.611 32.611 32.466 0.145 RESID 41 (K): H 7.681 7.681 8.391 -0.710 RESID 42 (E): N 117.121 117.121 118.434 -1.313 RESID 42 (E): HA 4.028 4.028 4.187 -0.159 RESID 42 (E): CA 59.060 59.060 58.484 0.576 RESID 42 (E): CB 31.495 31.495 29.940 1.555 RESID 42 (E): H 7.796 7.796 7.893 -0.097 RESID 43 (L): N 112.754 112.754 118.345 -5.591 RESID 43 (L): HA 4.539 4.539 4.145 0.394 RESID 43 (L): CA 55.177 55.177 56.798 -1.621 RESID 43 (L): CB 45.062 45.062 42.535 2.527 RESID 43 (L): H 8.305 8.305 7.754 0.551 RESID 44 (S): N 110.514 110.514 112.503 -1.989 RESID 44 (S): HA 4.707 4.707 4.482 0.225 RESID 44 (S): CA 57.490 57.490 59.678 -2.188 RESID 44 (S): CB 65.461 65.461 63.767 1.694 RESID 44 (S): H 8.255 8.255 7.346 0.909 RESID 45 (I): N 120.438 120.438 115.345 5.093 RESID 45 (I): HA 4.419 4.419 4.294 0.125 RESID 45 (I): CA 61.859 61.859 60.653 1.206 RESID 45 (I): CB 37.129 37.129 38.314 -1.185 RESID 45 (I): H 9.238 9.238 8.783 0.455 RESID 46 (D): N 120.068 120.068 122.876 -2.808 RESID 46 (D): HA 4.378 4.378 4.704 -0.326 RESID 46 (D): CA 52.752 52.752 52.949 -0.197 RESID 46 (D): CB 40.416 40.416 40.662 -0.246 RESID 46 (D): H 7.488 7.488 7.572 -0.084 RESID 47 (G): N 114.910 114.910 113.748 1.162 RESID 47 (G): CA 47.318 47.318 47.051 0.267 RESID 47 (G): H 8.562 8.562 8.082 0.480 RESID 48 (G): N 106.725 106.725 110.075 -3.350 RESID 48 (G): CA 46.626 46.626 47.197 -0.571 RESID 48 (G): H 8.328 8.328 8.296 0.032 RESID 49 (S): N 110.646 110.646 119.300 -8.654 RESID 49 (S): HA 4.560 4.560 4.341 0.219 RESID 49 (S): CA 59.559 59.559 61.956 -2.397 RESID 49 (S): CB 65.469 65.469 63.247 2.222 RESID 49 (S): H 7.255 7.255 8.628 -1.373 RESID 50 (A): N 130.821 130.821 126.140 4.681 RESID 50 (A): HA 3.826 3.826 4.061 -0.235 RESID 50 (A): CA 56.870 56.870 55.015 1.855 RESID 50 (A): CB 19.385 19.385 18.228 1.157 RESID 50 (A): H 8.571 8.571 8.508 0.063 RESID 51 (K): N 110.700 110.700 117.885 -7.185 RESID 51 (K): HA 4.237 4.237 4.066 0.171 RESID 51 (K): CA 57.587 57.587 58.420 -0.833 RESID 51 (K): CB 32.118 32.118 32.330 -0.212 RESID 51 (K): H 7.761 7.761 8.761 -1.000 RESID 52 (R): N 120.280 120.280 117.407 2.873 RESID 52 (R): HA 4.787 4.787 4.374 0.413 RESID 52 (R): CA 54.202 54.202 55.601 -1.399 RESID 52 (R): CB 29.504 29.504 30.069 -0.565 RESID 52 (R): H 7.650 7.650 7.467 0.183 RESID 53 (D): N 117.809 117.809 118.951 -1.142 RESID 53 (D): HA 4.401 4.401 4.312 0.089 RESID 53 (D): CA 56.347 56.347 55.070 1.277 RESID 53 (D): CB 38.622 38.622 38.870 -0.248 RESID 53 (D): H 8.157 8.157 8.243 -0.086 RESID 54 (G): N 104.041 104.041 105.999 -1.958 RESID 54 (G): CA 45.628 45.628 46.118 -0.491 RESID 54 (G): H 8.279 8.279 9.140 -0.861 RESID 55 (S): N 113.436 113.436 118.625 -5.189 RESID 55 (S): HA 4.578 4.578 4.352 0.226 RESID 55 (S): CA 59.851 59.851 58.907 0.944 RESID 55 (S): CB 64.102 64.102 62.385 1.717 RESID 55 (S): H 7.524 7.524 8.347 -0.823 RESID 56 (L): N 126.328 126.328 123.583 2.745 RESID 56 (L): HA 4.491 4.491 3.964 0.527 RESID 56 (L): CA 54.138 54.138 56.546 -2.408 RESID 56 (L): CB 43.260 43.260 42.069 1.191 RESID 56 (L): H 8.818 8.818 8.470 0.348 RESID 57 (G): N 107.077 107.077 103.620 3.457 RESID 57 (G): CA 45.195 45.195 44.578 0.617 RESID 57 (G): H 8.072 8.072 8.004 0.068 RESID 58 (Y): N 115.734 115.734 120.156 -4.422 RESID 58 (Y): HA 5.191 5.191 5.270 -0.079 RESID 58 (Y): CA 57.850 57.850 54.554 3.296 RESID 58 (Y): CB 40.674 40.674 38.675 2.000 RESID 58 (Y): H 8.348 8.348 7.505 0.843 RESID 59 (F): N 118.174 118.174 117.815 0.359 RESID 59 (F): HA 5.037 5.037 5.034 0.003 RESID 59 (F): CA 56.315 56.315 55.895 0.420 RESID 59 (F): CB 41.590 41.590 41.615 -0.025 RESID 59 (F): H 9.136 9.136 8.121 1.015 RESID 60 (G): N 106.839 106.839 108.052 -1.213 RESID 60 (G): CA 43.161 43.161 43.804 -0.643 RESID 60 (G): H 8.594 8.594 8.544 0.050 RESID 61 (R): N 119.161 119.161 120.423 -1.262 RESID 61 (R): HA 4.003 4.003 4.285 -0.282 RESID 61 (R): CA 57.419 57.419 57.607 -0.188 RESID 61 (R): CB 30.298 30.298 30.462 -0.164 RESID 61 (R): H 8.833 8.833 8.610 0.223 RESID 62 (G): N 112.714 112.714 113.536 -0.822 RESID 62 (G): CA 45.501 45.501 45.852 -0.351 RESID 62 (G): H 10.418 10.418 10.410 0.008 RESID 63 (K): N 120.687 120.687 123.318 -2.631 RESID 63 (K): HA 4.386 4.386 4.187 0.199 RESID 63 (K): CA 57.120 57.120 57.935 -0.816 RESID 63 (K): CB 34.862 34.862 32.603 2.259 RESID 63 (K): H 7.706 7.706 7.744 -0.038 RESID 64 (M): N 117.704 117.704 117.571 0.133 RESID 64 (M): HA 4.608 4.608 4.175 0.433 RESID 64 (M): CA 51.959 51.959 52.759 -0.800 RESID 64 (M): CB 33.012 33.012 32.365 0.647 RESID 64 (M): H 9.046 9.046 7.991 1.055 RESID 65 (V): N 113.540 113.540 116.896 -3.356 RESID 65 (V): HA 4.213 4.213 3.988 0.225 RESID 65 (V): CA 62.340 62.340 62.801 -0.461 RESID 65 (V): CB 32.801 32.801 32.617 0.184 RESID 65 (V): H 8.043 8.043 7.929 0.114 RESID 66 (K): N 124.592 124.592 127.187 -2.595 RESID 66 (K): HA 4.203 4.203 4.301 -0.098 RESID 66 (K): CA 61.422 61.422 61.351 0.071 RESID 66 (K): CB 30.433 30.433 29.924 0.509 RESID 66 (K): H 8.877 8.877 8.907 -0.030 RESID 67 (P): HA 4.451 4.451 4.200 0.251 RESID 67 (P): CA 66.049 66.049 66.009 0.040 RESID 67 (P): CB 31.251 31.251 31.429 -0.178 RESID 68 (F): N 115.149 115.149 118.960 -3.811 RESID 68 (F): HA 3.687 3.687 3.913 -0.227 RESID 68 (F): CA 60.756 60.756 61.701 -0.945 RESID 68 (F): CB 40.182 40.182 38.819 1.363 RESID 68 (F): H 6.997 6.997 7.847 -0.850 RESID 69 (E): N 119.933 119.933 119.028 0.905 RESID 69 (E): HA 3.996 3.996 3.511 0.485 RESID 69 (E): CA 60.964 60.964 59.420 1.544 RESID 69 (E): CB 30.925 30.925 29.082 1.843 RESID 69 (E): H 8.562 8.562 8.202 0.360 RESID 70 (D): N 116.956 116.956 120.352 -3.396 RESID 70 (D): HA 4.385 4.385 4.466 -0.081 RESID 70 (D): CA 57.173 57.173 57.343 -0.170 RESID 70 (D): CB 40.188 40.188 40.709 -0.521 RESID 70 (D): H 9.074 9.074 8.370 0.704 RESID 71 (A): N 117.745 117.745 121.283 -3.538 RESID 71 (A): HA 4.172 4.172 3.967 0.205 RESID 71 (A): CA 54.315 54.315 54.863 -0.548 RESID 71 (A): CB 20.502 20.502 18.566 1.936 RESID 71 (A): H 6.888 6.888 7.816 -0.928 RESID 72 (A): N 120.783 120.783 121.484 -0.701 RESID 72 (A): HA 3.746 3.746 3.793 -0.047 RESID 72 (A): CA 55.393 55.393 54.606 0.787 RESID 72 (A): CB 19.084 19.084 18.504 0.580 RESID 72 (A): H 8.860 8.860 7.854 1.006 RESID 73 (F): N 110.353 110.353 115.148 -4.795 RESID 73 (F): HA 4.021 4.021 4.170 -0.149 RESID 73 (F): CA 61.566 61.566 60.614 0.952 RESID 73 (F): CB 38.327 38.327 38.431 -0.104 RESID 73 (F): H 8.275 8.275 7.964 0.311 RESID 74 (R): N 116.189 116.189 119.234 -3.045 RESID 74 (R): HA 4.474 4.474 4.147 0.327 RESID 74 (R): CA 56.367 56.367 59.083 -2.716 RESID 74 (R): CB 31.700 31.700 30.432 1.268 RESID 74 (R): H 7.047 7.047 7.595 -0.548 RESID 75 (L): N 119.425 119.425 115.969 3.456 RESID 75 (L): HA 4.279 4.279 4.724 -0.445 RESID 75 (L): CA 55.001 55.001 53.367 1.634 RESID 75 (L): CB 43.145 43.145 40.787 2.358 RESID 75 (L): H 7.033 7.033 7.489 -0.456 RESID 76 (Q): N 121.205 121.205 120.550 0.655 RESID 76 (Q): HA 4.407 4.407 3.972 0.435 RESID 76 (Q): CA 54.459 54.459 58.923 -4.464 RESID 76 (Q): CB 29.620 29.620 28.256 1.364 RESID 76 (Q): H 9.087 9.087 7.925 1.162 RESID 77 (V): N 121.809 121.809 117.517 4.292 RESID 77 (V): HA 4.403 4.403 3.763 0.640 RESID 77 (V): CA 67.583 67.583 64.529 3.054 RESID 77 (V): CB 28.616 28.616 31.272 -2.656 RESID 77 (V): H 8.901 8.901 8.171 0.730 RESID 78 (G): N 117.559 117.559 106.692 10.867 RESID 78 (G): CA 45.133 45.133 44.721 0.412 RESID 78 (G): H 9.049 9.049 8.108 0.941 RESID 79 (E): N 122.304 122.304 120.727 1.577 RESID 79 (E): HA 4.267 4.267 4.269 -0.002 RESID 79 (E): CA 56.547 56.547 56.188 0.359 RESID 79 (E): CB 32.290 32.290 30.720 1.570 RESID 79 (E): H 8.093 8.093 7.820 0.273 RESID 80 (V): N 122.253 122.253 121.158 1.095 RESID 80 (V): HA 5.046 5.046 4.419 0.627 RESID 80 (V): CA 60.322 60.322 61.810 -1.488 RESID 80 (V): CB 33.557 33.557 32.063 1.494 RESID 80 (V): H 8.133 8.133 8.480 -0.347 RESID 81 (S): N 125.484 125.484 123.788 1.696 RESID 81 (S): HA 4.346 4.346 4.408 -0.062 RESID 81 (S): CA 59.316 59.316 58.075 1.241 RESID 81 (S): CB 65.988 65.988 63.979 2.009 RESID 81 (S): H 9.927 9.927 9.060 0.867 RESID 82 (E): N 116.381 116.381 120.310 -3.929 RESID 82 (E): HA 4.623 4.623 4.460 0.163 RESID 82 (E): CA 55.651 55.651 54.971 0.680 RESID 82 (E): CB 28.330 28.330 28.865 -0.535 RESID 82 (E): H 7.986 7.986 8.511 -0.525 RESID 83 (P): HA 4.733 4.733 4.464 0.269 RESID 83 (P): CA 63.682 63.682 63.758 -0.076 RESID 83 (P): CB 31.442 31.442 31.913 -0.471 RESID 84 (V): N 127.594 127.594 125.258 2.336 RESID 84 (V): HA 4.361 4.361 4.319 0.042 RESID 84 (V): CA 61.251 61.251 61.236 0.015 RESID 84 (V): CB 35.610 35.610 33.085 2.525 RESID 84 (V): H 9.630 9.630 9.239 0.391 RESID 85 (K): N 130.184 130.184 130.437 -0.253 RESID 85 (K): HA 4.280 4.280 3.688 0.592 RESID 85 (K): CA 56.161 56.161 56.510 -0.349 RESID 85 (K): CB 33.684 33.684 32.528 1.156 RESID 85 (K): H 8.827 8.827 8.838 -0.011 RESID 86 (S): N 125.071 125.071 121.357 3.714 RESID 86 (S): HA 4.925 4.925 4.835 0.090 RESID 86 (S): CA 56.939 56.939 56.862 0.077 RESID 86 (S): CB 67.836 67.836 66.480 1.356 RESID 86 (S): H 9.594 9.594 8.340 1.254 RESID 87 (E): N 118.510 118.510 119.830 -1.320 RESID 87 (E): HA 4.120 4.120 4.098 0.022 RESID 87 (E): CA 58.085 58.085 58.508 -0.423 RESID 87 (E): CB 29.380 29.380 29.287 0.093 RESID 87 (E): H 9.615 9.615 9.061 0.554 RESID 88 (F): N 118.385 118.385 118.845 -0.460 RESID 88 (F): HA 4.539 4.539 4.329 0.210 RESID 88 (F): CA 58.501 58.501 59.376 -0.875 RESID 88 (F): CB 40.159 40.159 39.747 0.412 RESID 88 (F): H 8.817 8.817 8.146 0.671 RESID 89 (G): N 107.269 107.269 103.479 3.790 RESID 89 (G): CA 45.088 45.088 45.105 -0.017 RESID 89 (G): H 7.405 7.405 8.103 -0.698 RESID 90 (Y): N 119.181 119.181 121.367 -2.186 RESID 90 (Y): HA 5.080 5.080 5.220 -0.140 RESID 90 (Y): CA 57.336 57.336 57.718 -0.382 RESID 90 (Y): CB 41.829 41.829 40.298 1.531 RESID 90 (Y): H 9.119 9.119 8.296 0.823 RESID 91 (H): N 120.399 120.399 122.081 -1.682 RESID 91 (H): HA 5.557 5.557 5.809 -0.252 RESID 91 (H): CA 54.446 54.446 53.874 0.572 RESID 91 (H): CB 31.297 31.297 33.381 -2.084 RESID 91 (H): H 9.879 9.879 9.559 0.320 RESID 92 (V): N 122.606 122.606 121.701 0.905 RESID 92 (V): HA 3.987 3.987 4.487 -0.500 RESID 92 (V): CA 63.928 63.928 61.890 2.038 RESID 92 (V): CB 33.222 33.222 33.666 -0.444 RESID 92 (V): H 9.102 9.102 9.255 -0.153 RESID 93 (I): N 128.087 128.087 127.707 0.380 RESID 93 (I): HA 4.779 4.779 5.265 -0.486 RESID 93 (I): CA 60.936 60.936 59.857 1.079 RESID 93 (I): CB 41.772 41.772 40.945 0.827 RESID 93 (I): H 8.623 8.623 9.621 -0.998 RESID 94 (K): N 125.877 125.877 127.348 -1.471 RESID 94 (K): HA 5.311 5.311 5.022 0.289 RESID 94 (K): CA 54.233 54.233 53.563 0.670 RESID 94 (K): CB 36.488 36.488 36.438 0.050 RESID 94 (K): H 8.881 8.881 8.787 0.094 RESID 95 (R): N 126.274 126.274 124.018 2.256 RESID 95 (R): HA 5.023 5.023 4.269 0.754 RESID 95 (R): CA 56.014 56.014 56.691 -0.678 RESID 95 (R): CB 29.757 29.757 31.224 -1.467 RESID 95 (R): H 7.955 7.955 7.954 0.001 RESID 96 (L): N 129.551 129.551 126.456 3.095 RESID 96 (L): HA 4.587 4.587 4.510 0.077 RESID 96 (L): CA 54.521 54.521 53.789 0.732 RESID 96 (L): CB 44.384 44.384 44.498 -0.114 RESID 96 (L): H 9.017 9.017 8.750 0.267 N HA C CA CB H RESID 3 (M): ----- 0.061 ----- 1.104 -2.585 ----- RESID 4 (G): ----- ----- ----- -0.068 ----- ----- RESID 5 (S): ----- 0.020 ----- 0.367 1.299 ----- RESID 7 (A): ----- 0.389 ----- -1.485 1.336 ----- RESID 8 (D): 0.778 0.158 ----- -1.303 -0.005 -0.185 RESID 9 (K): -0.075 0.539 ----- -1.245 2.815 0.226 RESID 10 (I): -6.855 0.385 ----- -0.277 3.249 -0.202 RESID 11 (K): -6.302 -0.041 ----- -2.286 1.619 -0.765 RESID 12 (C): -5.424 0.271 ----- 0.407 2.425 -2.285 RESID 13 (S): 1.440 -0.155 ----- -1.035 0.556 0.172 RESID 14 (H): -0.757 0.170 ----- 0.499 3.316 0.629 RESID 15 (I): 0.807 -0.739 ----- 1.950 0.711 -0.315 RESID 16 (L): -0.974 -0.070 ----- -0.820 1.199 -0.794 RESID 17 (V): -2.870 0.341 ----- -0.210 -0.805 -0.269 RESID 18 (K): -0.923 0.073 ----- 1.479 1.764 0.275 RESID 19 (K): -6.742 0.344 ----- -0.128 1.978 0.536 RESID 20 (Q): 2.470 1.222 ----- -0.111 -0.173 0.060 RESID 21 (G): ----- ----- ----- 0.001 ----- ----- RESID 22 (E): -2.709 0.101 ----- -1.366 0.328 -1.579 RESID 23 (A): 1.250 -0.218 ----- -0.435 -0.720 -0.483 RESID 24 (L): -0.410 0.305 ----- -0.045 -0.412 -0.590 RESID 25 (A): -0.595 0.238 ----- -0.124 -0.408 -0.949 RESID 26 (V): 2.243 -0.312 ----- 1.622 1.148 -0.455 RESID 27 (Q): -3.497 -0.025 ----- 1.023 1.504 -0.322 RESID 28 (E): -0.306 0.018 ----- 0.760 -0.052 -0.213 RESID 29 (R): 1.348 0.001 ----- 1.690 1.555 -0.109 RESID 30 (L): -0.394 0.131 ----- -0.372 0.629 -0.507 RESID 31 (K): 3.920 -0.078 ----- 1.389 1.084 0.644 RESID 32 (A): -1.111 0.068 ----- 0.301 -0.203 -0.197 RESID 33 (G): -1.249 ----- ----- -0.105 ----- -0.435 RESID 34 (E): 0.537 -0.137 ----- 2.643 -0.109 0.220 RESID 35 (K): -0.858 -0.044 ----- -0.444 -0.058 0.168 RESID 36 (F): -0.274 -0.590 ----- 0.733 0.928 -0.100 RESID 37 (G): -2.232 ----- ----- 0.064 ----- 0.108 RESID 38 (K): -2.020 0.021 ----- -0.095 0.338 -0.610 RESID 39 (L): 0.181 -0.050 ----- 0.187 1.256 -0.142 RESID 40 (A): -1.245 -0.161 ----- 1.062 -1.266 0.059 RESID 41 (K): 0.291 -0.095 ----- 0.546 0.145 -0.710 RESID 42 (E): -1.313 -0.159 ----- 0.576 1.555 -0.097 RESID 43 (L): -5.591 0.394 ----- -1.621 2.527 0.551 RESID 44 (S): -1.989 0.225 ----- -2.188 1.694 0.909 RESID 45 (I): 5.093 0.125 ----- 1.206 -1.185 0.455 RESID 46 (D): -2.808 -0.326 ----- -0.197 -0.246 -0.084 RESID 47 (G): 1.162 ----- ----- 0.267 ----- 0.480 RESID 48 (G): -3.350 ----- ----- -0.571 ----- 0.032 RESID 49 (S): -8.654 0.219 ----- -2.397 2.222 -1.373 RESID 50 (A): 4.681 -0.235 ----- 1.855 1.157 0.063 RESID 51 (K): -7.185 0.171 ----- -0.833 -0.212 -1.000 RESID 52 (R): 2.873 0.413 ----- -1.399 -0.565 0.183 RESID 53 (D): -1.142 0.089 ----- 1.277 -0.248 -0.086 RESID 54 (G): -1.958 ----- ----- -0.491 ----- -0.861 RESID 55 (S): -5.189 0.226 ----- 0.944 1.717 -0.823 RESID 56 (L): 2.745 0.527 ----- -2.408 1.191 0.348 RESID 57 (G): 3.457 ----- ----- 0.617 ----- 0.068 RESID 58 (Y): -4.422 -0.079 ----- 3.296 2.000 0.843 RESID 59 (F): 0.359 0.003 ----- 0.420 -0.025 1.015 RESID 60 (G): -1.213 ----- ----- -0.643 ----- 0.050 RESID 61 (R): -1.262 -0.282 ----- -0.188 -0.164 0.223 RESID 62 (G): -0.822 ----- ----- -0.351 ----- 0.008 RESID 63 (K): -2.631 0.199 ----- -0.816 2.259 -0.038 RESID 64 (M): 0.133 0.433 ----- -0.800 0.647 1.055 RESID 65 (V): -3.356 0.225 ----- -0.461 0.184 0.114 RESID 66 (K): -2.595 -0.098 ----- 0.071 0.509 -0.030 RESID 67 (P): ----- 0.251 ----- 0.040 -0.178 ----- RESID 68 (F): -3.811 -0.227 ----- -0.945 1.363 -0.850 RESID 69 (E): 0.905 0.485 ----- 1.544 1.843 0.360 RESID 70 (D): -3.396 -0.081 ----- -0.170 -0.521 0.704 RESID 71 (A): -3.538 0.205 ----- -0.548 1.936 -0.928 RESID 72 (A): -0.701 -0.047 ----- 0.787 0.580 1.006 RESID 73 (F): -4.795 -0.149 ----- 0.952 -0.104 0.311 RESID 74 (R): -3.045 0.327 ----- -2.716 1.268 -0.548 RESID 75 (L): 3.456 -0.445 ----- 1.634 2.358 -0.456 RESID 76 (Q): 0.655 0.435 ----- -4.464 1.364 1.162 RESID 77 (V): 4.292 0.640 ----- 3.054 -2.656 0.730 RESID 78 (G): 10.867 ----- ----- 0.412 ----- 0.941 RESID 79 (E): 1.577 -0.002 ----- 0.359 1.570 0.273 RESID 80 (V): 1.095 0.627 ----- -1.488 1.494 -0.347 RESID 81 (S): 1.696 -0.062 ----- 1.241 2.009 0.867 RESID 82 (E): -3.929 0.163 ----- 0.680 -0.535 -0.525 RESID 83 (P): ----- 0.269 ----- -0.076 -0.471 ----- RESID 84 (V): 2.336 0.042 ----- 0.015 2.525 0.391 RESID 85 (K): -0.253 0.592 ----- -0.349 1.156 -0.011 RESID 86 (S): 3.714 0.090 ----- 0.077 1.356 1.254 RESID 87 (E): -1.320 0.022 ----- -0.423 0.093 0.554 RESID 88 (F): -0.460 0.210 ----- -0.875 0.412 0.671 RESID 89 (G): 3.790 ----- ----- -0.017 ----- -0.698 RESID 90 (Y): -2.186 -0.140 ----- -0.382 1.531 0.823 RESID 91 (H): -1.682 -0.252 ----- 0.572 -2.084 0.320 RESID 92 (V): 0.905 -0.500 ----- 2.038 -0.444 -0.153 RESID 93 (I): 0.380 -0.486 ----- 1.079 0.827 -0.998 RESID 94 (K): -1.471 0.289 ----- 0.670 0.050 0.094 RESID 95 (R): 2.256 0.754 ----- -0.678 -1.467 0.001 RESID 96 (L): 3.095 0.077 ----- 0.732 -0.114 0.267 DATA CS_STAT_INFO N RMS: 3.207 ppm Count: 86 Average Difference: 0.664 +/- 3.156 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 106 Average Difference: -0.136 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.229 ppm Count: 94 Average Difference: -0.046 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 1.394 ppm Count: 82 Average Difference: -0.665 +/- 1.232 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 86 Average Difference: 0.022 +/- 0.645 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.470 4.470 4.424 0.046 RESID 2 (P): CA 63.246 63.246 62.548 0.698 RESID 2 (P): CB 32.388 32.388 32.515 -0.127 RESID 3 (M): HA 4.476 4.476 4.276 0.200 RESID 3 (M): CA 56.002 56.002 56.696 -0.694 RESID 3 (M): CB 32.025 32.025 33.046 -1.021 RESID 4 (G): CA 45.433 45.433 44.690 0.743 RESID 5 (S): HA 4.427 4.427 4.559 -0.132 RESID 5 (S): CA 58.631 58.631 57.714 0.917 RESID 5 (S): CB 64.117 64.117 64.634 -0.517 RESID 7 (A): HA 4.425 4.425 4.163 0.262 RESID 7 (A): CA 52.645 52.645 54.129 -1.484 RESID 7 (A): CB 19.616 19.616 18.217 1.399 RESID 8 (D): N 119.103 119.103 117.746 1.357 RESID 8 (D): HA 4.621 4.621 4.553 0.068 RESID 8 (D): CA 55.170 55.170 56.337 -1.167 RESID 8 (D): CB 41.375 41.375 41.043 0.332 RESID 8 (D): H 8.353 8.353 7.983 0.370 RESID 9 (K): N 117.781 117.781 117.845 -0.064 RESID 9 (K): HA 4.966 4.966 4.583 0.383 RESID 9 (K): CA 55.367 55.367 56.039 -0.673 RESID 9 (K): CB 36.080 36.080 34.357 1.723 RESID 9 (K): H 7.858 7.858 7.459 0.399 RESID 10 (I): N 114.675 114.675 119.731 -5.056 RESID 10 (I): HA 4.514 4.514 4.064 0.450 RESID 10 (I): CA 59.560 59.560 59.535 0.026 RESID 10 (I): CB 42.395 42.395 37.672 4.723 RESID 10 (I): H 8.254 8.254 8.430 -0.176 RESID 11 (K): N 121.626 121.626 127.984 -6.358 RESID 11 (K): HA 4.791 4.791 4.815 -0.024 RESID 11 (K): CA 53.911 53.911 56.382 -2.471 RESID 11 (K): CB 33.603 33.603 32.128 1.475 RESID 11 (K): H 7.974 7.974 8.721 -0.747 RESID 12 (C): N 118.054 118.054 123.881 -5.827 RESID 12 (C): HA 5.638 5.638 5.419 0.219 RESID 12 (C): CA 56.658 56.658 56.535 0.123 RESID 12 (C): CB 33.625 33.625 31.663 1.962 RESID 12 (C): H 7.256 7.256 9.359 -2.103 RESID 13 (S): N 117.042 117.042 115.960 1.082 RESID 13 (S): HA 5.625 5.625 5.643 -0.018 RESID 13 (S): CA 56.017 56.017 57.198 -1.181 RESID 13 (S): CB 66.920 66.920 65.582 1.338 RESID 13 (S): H 9.186 9.186 9.033 0.153 RESID 14 (H): N 119.162 119.162 121.349 -2.187 RESID 14 (H): HA 6.410 6.410 6.208 0.202 RESID 14 (H): CA 54.594 54.594 54.161 0.433 RESID 14 (H): CB 37.623 37.623 34.271 3.352 RESID 14 (H): H 9.902 9.902 9.473 0.429 RESID 15 (I): N 121.809 121.809 121.939 -0.130 RESID 15 (I): HA 3.437 3.437 4.097 -0.660 RESID 15 (I): CA 61.876 61.876 59.958 1.919 RESID 15 (I): CB 41.793 41.793 40.703 1.090 RESID 15 (I): H 8.913 8.913 9.217 -0.304 RESID 16 (L): N 129.008 129.008 130.521 -1.513 RESID 16 (L): HA 5.018 5.018 5.113 -0.095 RESID 16 (L): CA 52.663 52.663 53.513 -0.850 RESID 16 (L): CB 45.016 45.016 43.920 1.096 RESID 16 (L): H 7.632 7.632 8.296 -0.664 RESID 17 (V): N 117.991 117.991 120.549 -2.558 RESID 17 (V): HA 4.959 4.959 4.624 0.335 RESID 17 (V): CA 58.841 58.841 59.026 -0.185 RESID 17 (V): CB 34.789 34.789 35.250 -0.461 RESID 17 (V): H 9.025 9.025 9.103 -0.078 RESID 18 (K): N 119.296 119.296 121.432 -2.136 RESID 18 (K): HA 4.401 4.401 4.192 0.209 RESID 18 (K): CA 59.373 59.373 59.263 0.110 RESID 18 (K): CB 34.310 34.310 32.918 1.392 RESID 18 (K): H 8.781 8.781 8.678 0.103 RESID 19 (K): N 114.107 114.107 119.017 -4.910 RESID 19 (K): HA 4.835 4.835 4.483 0.352 RESID 19 (K): CA 54.725 54.725 54.840 -0.116 RESID 19 (K): CB 35.804 35.804 33.907 1.897 RESID 19 (K): H 8.023 8.023 7.672 0.351 RESID 20 (Q): N 125.662 125.662 122.594 3.068 RESID 20 (Q): HA 4.854 4.854 3.684 1.170 RESID 20 (Q): CA 59.435 59.435 59.609 -0.174 RESID 20 (Q): CB 27.969 27.969 28.152 -0.183 RESID 20 (Q): H 8.795 8.795 8.657 0.138 RESID 21 (G): CA 46.997 46.997 46.951 0.046 RESID 22 (E): N 119.712 119.712 122.419 -2.707 RESID 22 (E): HA 4.115 4.115 3.980 0.135 RESID 22 (E): CA 58.122 58.122 59.120 -0.998 RESID 22 (E): CB 29.716 29.716 29.296 0.420 RESID 22 (E): H 6.765 6.765 7.414 -0.649 RESID 23 (A): N 124.106 124.106 122.900 1.206 RESID 23 (A): HA 3.768 3.768 3.969 -0.201 RESID 23 (A): CA 54.905 54.905 55.339 -0.434 RESID 23 (A): CB 17.803 17.803 18.430 -0.627 RESID 23 (A): H 7.461 7.461 7.901 -0.440 RESID 24 (L): N 118.772 118.772 119.288 -0.516 RESID 24 (L): HA 4.179 4.179 4.183 -0.004 RESID 24 (L): CA 57.837 57.837 57.408 0.429 RESID 24 (L): CB 41.204 41.204 41.310 -0.106 RESID 24 (L): H 7.989 7.989 8.464 -0.475 RESID 25 (A): N 121.590 121.590 122.563 -0.973 RESID 25 (A): HA 4.196 4.196 3.941 0.255 RESID 25 (A): CA 55.196 55.196 55.501 -0.305 RESID 25 (A): CB 17.897 17.897 17.972 -0.075 RESID 25 (A): H 7.472 7.472 8.420 -0.948 RESID 26 (V): N 118.603 118.603 115.421 3.182 RESID 26 (V): HA 3.270 3.270 3.437 -0.167 RESID 26 (V): CA 67.307 67.307 66.149 1.158 RESID 26 (V): CB 31.412 31.412 30.935 0.477 RESID 26 (V): H 7.633 7.633 8.114 -0.481 RESID 27 (Q): N 117.799 117.799 120.565 -2.766 RESID 27 (Q): HA 3.956 3.956 4.031 -0.075 RESID 27 (Q): CA 60.299 60.299 59.369 0.930 RESID 27 (Q): CB 29.820 29.820 28.540 1.280 RESID 27 (Q): H 8.000 8.000 8.303 -0.303 RESID 28 (E): N 118.775 118.775 119.878 -1.103 RESID 28 (E): HA 4.017 4.017 4.139 -0.122 RESID 28 (E): CA 59.575 59.575 58.841 0.734 RESID 28 (E): CB 29.610 29.610 29.290 0.320 RESID 28 (E): H 8.107 8.107 8.861 -0.754 RESID 29 (R): N 121.360 121.360 120.447 0.913 RESID 29 (R): HA 4.126 4.126 4.108 0.018 RESID 29 (R): CA 60.074 60.074 58.943 1.131 RESID 29 (R): CB 31.381 31.381 30.272 1.109 RESID 29 (R): H 8.084 8.084 8.280 -0.196 RESID 30 (L): N 120.289 120.289 118.989 1.300 RESID 30 (L): HA 4.335 4.335 4.220 0.115 RESID 30 (L): CA 57.672 57.672 57.748 -0.076 RESID 30 (L): CB 41.740 41.740 41.027 0.713 RESID 30 (L): H 8.379 8.379 8.733 -0.354 RESID 31 (K): N 122.554 122.554 119.346 3.208 RESID 31 (K): HA 4.053 4.053 4.065 -0.012 RESID 31 (K): CA 59.429 59.429 58.331 1.098 RESID 31 (K): CB 32.319 32.319 31.665 0.654 RESID 31 (K): H 8.280 8.280 7.603 0.677 RESID 32 (A): N 119.271 119.271 118.567 0.704 RESID 32 (A): HA 4.378 4.378 4.208 0.170 RESID 32 (A): CA 52.576 52.576 52.831 -0.255 RESID 32 (A): CB 18.821 18.821 19.101 -0.280 RESID 32 (A): H 7.557 7.557 7.797 -0.240 RESID 33 (G): N 105.104 105.104 105.849 -0.745 RESID 33 (G): CA 44.745 44.745 44.655 0.090 RESID 33 (G): H 7.758 7.758 7.874 -0.116 RESID 34 (E): N 121.024 121.024 119.980 1.044 RESID 34 (E): HA 4.279 4.279 4.298 -0.019 RESID 34 (E): CA 58.172 58.172 56.347 1.825 RESID 34 (E): CB 30.736 30.736 30.573 0.163 RESID 34 (E): H 7.871 7.871 7.946 -0.075 RESID 35 (K): N 121.214 121.214 121.635 -0.421 RESID 35 (K): HA 4.265 4.265 4.254 0.011 RESID 35 (K): CA 56.317 56.317 56.641 -0.324 RESID 35 (K): CB 33.062 33.062 32.930 0.132 RESID 35 (K): H 8.776 8.776 8.307 0.469 RESID 36 (F): N 125.726 125.726 126.449 -0.723 RESID 36 (F): HA 3.643 3.643 4.198 -0.555 RESID 36 (F): CA 62.830 62.830 62.047 0.783 RESID 36 (F): CB 40.295 40.295 39.267 1.028 RESID 36 (F): H 8.972 8.972 9.021 -0.049 RESID 37 (G): N 103.959 103.959 106.104 -2.145 RESID 37 (G): CA 47.345 47.345 47.065 0.280 RESID 37 (G): H 9.123 9.123 9.026 0.097 RESID 38 (K): N 120.432 120.432 122.615 -2.183 RESID 38 (K): HA 4.058 4.058 4.032 0.026 RESID 38 (K): CA 59.029 59.029 59.124 -0.095 RESID 38 (K): CB 32.655 32.655 32.309 0.346 RESID 38 (K): H 6.683 6.683 7.334 -0.651 RESID 39 (L): N 119.598 119.598 119.317 0.281 RESID 39 (L): HA 3.907 3.907 3.965 -0.058 RESID 39 (L): CA 57.614 57.614 57.384 0.230 RESID 39 (L): CB 41.744 41.744 40.389 1.355 RESID 39 (L): H 7.754 7.754 7.809 -0.055 RESID 40 (A): N 121.385 121.385 123.111 -1.726 RESID 40 (A): HA 3.772 3.772 3.958 -0.186 RESID 40 (A): CA 55.875 55.875 54.901 0.974 RESID 40 (A): CB 17.185 17.185 18.427 -1.242 RESID 40 (A): H 8.437 8.437 8.413 0.024 RESID 41 (K): N 116.991 116.991 117.066 -0.075 RESID 41 (K): HA 3.922 3.922 4.015 -0.093 RESID 41 (K): CA 59.759 59.759 59.188 0.571 RESID 41 (K): CB 32.611 32.611 32.455 0.156 RESID 41 (K): H 7.681 7.681 8.352 -0.671 RESID 42 (E): N 117.121 117.121 118.194 -1.073 RESID 42 (E): HA 4.028 4.028 4.163 -0.135 RESID 42 (E): CA 59.060 59.060 58.720 0.340 RESID 42 (E): CB 31.495 31.495 30.058 1.437 RESID 42 (E): H 7.796 7.796 7.784 0.012 RESID 43 (L): N 112.754 112.754 117.436 -4.682 RESID 43 (L): HA 4.539 4.539 4.347 0.192 RESID 43 (L): CA 55.177 55.177 55.786 -0.609 RESID 43 (L): CB 45.062 45.062 43.077 1.986 RESID 43 (L): H 8.305 8.305 8.143 0.162 RESID 44 (S): N 110.514 110.514 113.890 -3.376 RESID 44 (S): HA 4.707 4.707 4.505 0.202 RESID 44 (S): CA 57.490 57.490 59.711 -2.221 RESID 44 (S): CB 65.461 65.461 63.595 1.866 RESID 44 (S): H 8.255 8.255 7.490 0.765 RESID 45 (I): N 120.438 120.438 116.629 3.809 RESID 45 (I): HA 4.419 4.419 4.189 0.230 RESID 45 (I): CA 61.859 61.859 60.982 0.877 RESID 45 (I): CB 37.129 37.129 38.367 -1.238 RESID 45 (I): H 9.238 9.238 8.637 0.601 RESID 46 (D): N 120.068 120.068 122.012 -1.944 RESID 46 (D): HA 4.378 4.378 4.603 -0.225 RESID 46 (D): CA 52.752 52.752 53.303 -0.551 RESID 46 (D): CB 40.416 40.416 41.450 -1.034 RESID 46 (D): H 7.488 7.488 7.570 -0.082 RESID 47 (G): N 114.910 114.910 116.185 -1.275 RESID 47 (G): CA 47.318 47.318 47.173 0.145 RESID 47 (G): H 8.562 8.562 8.572 -0.010 RESID 48 (G): N 106.725 106.725 109.539 -2.814 RESID 48 (G): CA 46.626 46.626 47.603 -0.977 RESID 48 (G): H 8.328 8.328 8.757 -0.429 RESID 49 (S): N 110.646 110.646 118.197 -7.551 RESID 49 (S): HA 4.560 4.560 4.281 0.279 RESID 49 (S): CA 59.559 59.559 61.299 -1.740 RESID 49 (S): CB 65.469 65.469 61.782 3.687 RESID 49 (S): H 7.255 7.255 7.757 -0.502 RESID 50 (A): N 130.821 130.821 126.847 3.974 RESID 50 (A): HA 3.826 3.826 4.065 -0.239 RESID 50 (A): CA 56.870 56.870 54.966 1.904 RESID 50 (A): CB 19.385 19.385 18.691 0.694 RESID 50 (A): H 8.571 8.571 8.475 0.096 RESID 51 (K): N 110.700 110.700 118.007 -7.307 RESID 51 (K): HA 4.237 4.237 4.052 0.185 RESID 51 (K): CA 57.587 57.587 59.458 -1.871 RESID 51 (K): CB 32.118 32.118 32.642 -0.524 RESID 51 (K): H 7.761 7.761 8.738 -0.977 RESID 52 (R): N 120.280 120.280 117.006 3.274 RESID 52 (R): HA 4.787 4.787 4.396 0.391 RESID 52 (R): CA 54.202 54.202 54.486 -0.284 RESID 52 (R): CB 29.504 29.504 29.697 -0.193 RESID 52 (R): H 7.650 7.650 8.401 -0.751 RESID 53 (D): N 117.809 117.809 117.081 0.728 RESID 53 (D): HA 4.401 4.401 4.323 0.078 RESID 53 (D): CA 56.347 56.347 55.048 1.299 RESID 53 (D): CB 38.622 38.622 38.444 0.178 RESID 53 (D): H 8.157 8.157 7.792 0.365 RESID 54 (G): N 104.041 104.041 107.034 -2.993 RESID 54 (G): CA 45.628 45.628 46.648 -1.020 RESID 54 (G): H 8.279 8.279 9.254 -0.975 RESID 55 (S): N 113.436 113.436 120.937 -7.501 RESID 55 (S): HA 4.578 4.578 4.245 0.333 RESID 55 (S): CA 59.851 59.851 59.048 0.803 RESID 55 (S): CB 64.102 64.102 61.880 2.222 RESID 55 (S): H 7.524 7.524 8.617 -1.093 RESID 56 (L): N 126.328 126.328 125.536 0.792 RESID 56 (L): HA 4.491 4.491 3.953 0.538 RESID 56 (L): CA 54.138 54.138 56.927 -2.789 RESID 56 (L): CB 43.260 43.260 42.019 1.241 RESID 56 (L): H 8.818 8.818 8.305 0.513 RESID 57 (G): N 107.077 107.077 103.703 3.374 RESID 57 (G): CA 45.195 45.195 44.539 0.656 RESID 57 (G): H 8.072 8.072 8.034 0.038 RESID 58 (Y): N 115.734 115.734 119.636 -3.902 RESID 58 (Y): HA 5.191 5.191 5.075 0.116 RESID 58 (Y): CA 57.850 57.850 54.763 3.087 RESID 58 (Y): CB 40.674 40.674 37.941 2.732 RESID 58 (Y): H 8.348 8.348 7.353 0.995 RESID 59 (F): N 118.174 118.174 118.326 -0.152 RESID 59 (F): HA 5.037 5.037 5.022 0.015 RESID 59 (F): CA 56.315 56.315 56.141 0.174 RESID 59 (F): CB 41.590 41.590 41.857 -0.267 RESID 59 (F): H 9.136 9.136 8.230 0.906 RESID 60 (G): N 106.839 106.839 108.503 -1.664 RESID 60 (G): CA 43.161 43.161 43.584 -0.423 RESID 60 (G): H 8.594 8.594 8.498 0.096 RESID 61 (R): N 119.161 119.161 119.481 -0.320 RESID 61 (R): HA 4.003 4.003 4.323 -0.320 RESID 61 (R): CA 57.419 57.419 57.892 -0.473 RESID 61 (R): CB 30.298 30.298 30.670 -0.372 RESID 61 (R): H 8.833 8.833 8.602 0.231 RESID 62 (G): N 112.714 112.714 111.759 0.955 RESID 62 (G): CA 45.501 45.501 45.926 -0.425 RESID 62 (G): H 10.418 10.418 9.453 0.965 RESID 63 (K): N 120.687 120.687 119.167 1.520 RESID 63 (K): HA 4.386 4.386 4.566 -0.180 RESID 63 (K): CA 57.120 57.120 56.600 0.520 RESID 63 (K): CB 34.862 34.862 33.500 1.362 RESID 63 (K): H 7.706 7.706 8.768 -1.062 RESID 64 (M): N 117.704 117.704 117.984 -0.280 RESID 64 (M): HA 4.608 4.608 4.629 -0.021 RESID 64 (M): CA 51.959 51.959 53.317 -1.358 RESID 64 (M): CB 33.012 33.012 34.624 -1.612 RESID 64 (M): H 9.046 9.046 8.995 0.051 RESID 65 (V): N 113.540 113.540 117.028 -3.488 RESID 65 (V): HA 4.213 4.213 4.017 0.196 RESID 65 (V): CA 62.340 62.340 62.472 -0.132 RESID 65 (V): CB 32.801 32.801 32.625 0.176 RESID 65 (V): H 8.043 8.043 8.168 -0.125 RESID 66 (K): N 124.592 124.592 126.819 -2.227 RESID 66 (K): HA 4.203 4.203 4.139 0.064 RESID 66 (K): CA 61.422 61.422 61.444 -0.022 RESID 66 (K): CB 30.433 30.433 30.596 -0.163 RESID 66 (K): H 8.877 8.877 9.018 -0.141 RESID 67 (P): HA 4.451 4.451 4.298 0.153 RESID 67 (P): CA 66.049 66.049 65.735 0.314 RESID 67 (P): CB 31.251 31.251 31.337 -0.086 RESID 68 (F): N 115.149 115.149 120.360 -5.211 RESID 68 (F): HA 3.687 3.687 4.070 -0.383 RESID 68 (F): CA 60.756 60.756 62.071 -1.315 RESID 68 (F): CB 40.182 40.182 39.129 1.054 RESID 68 (F): H 6.997 6.997 8.151 -1.154 RESID 69 (E): N 119.933 119.933 119.385 0.548 RESID 69 (E): HA 3.996 3.996 4.060 -0.064 RESID 69 (E): CA 60.964 60.964 59.948 1.016 RESID 69 (E): CB 30.925 30.925 29.699 1.226 RESID 69 (E): H 8.562 8.562 8.332 0.230 RESID 70 (D): N 116.956 116.956 120.289 -3.333 RESID 70 (D): HA 4.385 4.385 4.533 -0.148 RESID 70 (D): CA 57.173 57.173 57.653 -0.480 RESID 70 (D): CB 40.188 40.188 41.075 -0.887 RESID 70 (D): H 9.074 9.074 8.807 0.267 RESID 71 (A): N 117.745 117.745 121.482 -3.737 RESID 71 (A): HA 4.172 4.172 4.084 0.088 RESID 71 (A): CA 54.315 54.315 54.936 -0.621 RESID 71 (A): CB 20.502 20.502 18.318 2.184 RESID 71 (A): H 6.888 6.888 8.202 -1.314 RESID 72 (A): N 120.783 120.783 121.599 -0.816 RESID 72 (A): HA 3.746 3.746 3.854 -0.108 RESID 72 (A): CA 55.393 55.393 54.435 0.958 RESID 72 (A): CB 19.084 19.084 18.434 0.650 RESID 72 (A): H 8.860 8.860 7.668 1.192 RESID 73 (F): N 110.353 110.353 117.659 -7.306 RESID 73 (F): HA 4.021 4.021 4.166 -0.145 RESID 73 (F): CA 61.566 61.566 61.932 -0.366 RESID 73 (F): CB 38.327 38.327 38.607 -0.280 RESID 73 (F): H 8.275 8.275 8.316 -0.042 RESID 74 (R): N 116.189 116.189 118.960 -2.771 RESID 74 (R): HA 4.474 4.474 4.145 0.329 RESID 74 (R): CA 56.367 56.367 59.043 -2.676 RESID 74 (R): CB 31.700 31.700 30.179 1.521 RESID 74 (R): H 7.047 7.047 7.671 -0.624 RESID 75 (L): N 119.425 119.425 118.560 0.865 RESID 75 (L): HA 4.279 4.279 4.555 -0.276 RESID 75 (L): CA 55.001 55.001 53.542 1.459 RESID 75 (L): CB 43.145 43.145 40.809 2.336 RESID 75 (L): H 7.033 7.033 7.498 -0.465 RESID 76 (Q): N 121.205 121.205 120.328 0.877 RESID 76 (Q): HA 4.407 4.407 3.832 0.575 RESID 76 (Q): CA 54.459 54.459 59.322 -4.863 RESID 76 (Q): CB 29.620 29.620 28.234 1.386 RESID 76 (Q): H 9.087 9.087 7.610 1.477 RESID 77 (V): N 121.809 121.809 117.083 4.726 RESID 77 (V): HA 4.403 4.403 3.749 0.654 RESID 77 (V): CA 67.583 67.583 64.726 2.857 RESID 77 (V): CB 28.616 28.616 31.233 -2.617 RESID 77 (V): H 8.901 8.901 8.089 0.812 RESID 78 (G): N 117.559 117.559 106.133 11.426 RESID 78 (G): CA 45.133 45.133 44.528 0.605 RESID 78 (G): H 9.049 9.049 8.322 0.727 RESID 79 (E): N 122.304 122.304 121.277 1.027 RESID 79 (E): HA 4.267 4.267 4.301 -0.034 RESID 79 (E): CA 56.547 56.547 57.402 -0.855 RESID 79 (E): CB 32.290 32.290 30.953 1.337 RESID 79 (E): H 8.093 8.093 7.799 0.294 RESID 80 (V): N 122.253 122.253 118.879 3.374 RESID 80 (V): HA 5.046 5.046 4.403 0.643 RESID 80 (V): CA 60.322 60.322 60.511 -0.189 RESID 80 (V): CB 33.557 33.557 32.364 1.193 RESID 80 (V): H 8.133 8.133 8.255 -0.122 RESID 81 (S): N 125.484 125.484 123.354 2.130 RESID 81 (S): HA 4.346 4.346 4.378 -0.032 RESID 81 (S): CA 59.316 59.316 58.459 0.857 RESID 81 (S): CB 65.988 65.988 64.082 1.907 RESID 81 (S): H 9.927 9.927 9.029 0.898 RESID 82 (E): N 116.381 116.381 122.065 -5.684 RESID 82 (E): HA 4.623 4.623 4.460 0.163 RESID 82 (E): CA 55.651 55.651 55.629 0.022 RESID 82 (E): CB 28.330 28.330 28.576 -0.246 RESID 82 (E): H 7.986 7.986 8.498 -0.512 RESID 83 (P): HA 4.733 4.733 4.309 0.424 RESID 83 (P): CA 63.682 63.682 63.719 -0.037 RESID 83 (P): CB 31.442 31.442 31.851 -0.409 RESID 84 (V): N 127.594 127.594 126.031 1.563 RESID 84 (V): HA 4.361 4.361 4.403 -0.042 RESID 84 (V): CA 61.251 61.251 60.580 0.671 RESID 84 (V): CB 35.610 35.610 34.990 0.619 RESID 84 (V): H 9.630 9.630 9.020 0.610 RESID 85 (K): N 130.184 130.184 129.540 0.644 RESID 85 (K): HA 4.280 4.280 4.764 -0.484 RESID 85 (K): CA 56.161 56.161 55.534 0.627 RESID 85 (K): CB 33.684 33.684 33.857 -0.173 RESID 85 (K): H 8.827 8.827 8.852 -0.025 RESID 86 (S): N 125.071 125.071 122.997 2.074 RESID 86 (S): HA 4.925 4.925 4.928 -0.003 RESID 86 (S): CA 56.939 56.939 56.770 0.169 RESID 86 (S): CB 67.836 67.836 66.429 1.407 RESID 86 (S): H 9.594 9.594 9.057 0.537 RESID 87 (E): N 118.510 118.510 119.495 -0.985 RESID 87 (E): HA 4.120 4.120 4.085 0.035 RESID 87 (E): CA 58.085 58.085 58.235 -0.150 RESID 87 (E): CB 29.380 29.380 29.006 0.374 RESID 87 (E): H 9.615 9.615 8.931 0.684 RESID 88 (F): N 118.385 118.385 119.186 -0.801 RESID 88 (F): HA 4.539 4.539 4.344 0.195 RESID 88 (F): CA 58.501 58.501 60.114 -1.613 RESID 88 (F): CB 40.159 40.159 39.712 0.447 RESID 88 (F): H 8.817 8.817 7.965 0.852 RESID 89 (G): N 107.269 107.269 103.358 3.911 RESID 89 (G): CA 45.088 45.088 44.792 0.296 RESID 89 (G): H 7.405 7.405 8.189 -0.784 RESID 90 (Y): N 119.181 119.181 121.113 -1.932 RESID 90 (Y): HA 5.080 5.080 5.546 -0.466 RESID 90 (Y): CA 57.336 57.336 58.237 -0.901 RESID 90 (Y): CB 41.829 41.829 39.530 2.299 RESID 90 (Y): H 9.119 9.119 7.783 1.336 RESID 91 (H): N 120.399 120.399 120.835 -0.436 RESID 91 (H): HA 5.557 5.557 5.802 -0.245 RESID 91 (H): CA 54.446 54.446 54.345 0.101 RESID 91 (H): CB 31.297 31.297 34.052 -2.755 RESID 91 (H): H 9.879 9.879 9.729 0.150 RESID 92 (V): N 122.606 122.606 122.708 -0.102 RESID 92 (V): HA 3.987 3.987 4.646 -0.659 RESID 92 (V): CA 63.928 63.928 61.806 2.122 RESID 92 (V): CB 33.222 33.222 33.698 -0.476 RESID 92 (V): H 9.102 9.102 9.198 -0.096 RESID 93 (I): N 128.087 128.087 128.195 -0.108 RESID 93 (I): HA 4.779 4.779 5.115 -0.336 RESID 93 (I): CA 60.936 60.936 59.949 0.987 RESID 93 (I): CB 41.772 41.772 40.684 1.088 RESID 93 (I): H 8.623 8.623 9.722 -1.099 RESID 94 (K): N 125.877 125.877 127.062 -1.185 RESID 94 (K): HA 5.311 5.311 5.339 -0.028 RESID 94 (K): CA 54.233 54.233 53.450 0.783 RESID 94 (K): CB 36.488 36.488 36.305 0.183 RESID 94 (K): H 8.881 8.881 8.985 -0.104 RESID 95 (R): N 126.274 126.274 124.453 1.821 RESID 95 (R): HA 5.023 5.023 4.367 0.656 RESID 95 (R): CA 56.014 56.014 56.073 -0.059 RESID 95 (R): CB 29.757 29.757 30.956 -1.199 RESID 95 (R): H 7.955 7.955 7.960 -0.005 RESID 96 (L): N 129.551 129.551 127.184 2.367 RESID 96 (L): HA 4.587 4.587 4.503 0.084 RESID 96 (L): CA 54.521 54.521 53.775 0.746 RESID 96 (L): CB 44.384 44.384 44.974 -0.590 RESID 96 (L): H 9.017 9.017 8.789 0.228 N HA C CA CB H RESID 3 (M): ----- 0.200 ----- -0.694 -1.021 ----- RESID 4 (G): ----- ----- ----- 0.743 ----- ----- RESID 5 (S): ----- -0.132 ----- 0.917 -0.517 ----- RESID 7 (A): ----- 0.262 ----- -1.484 1.399 ----- RESID 8 (D): 1.357 0.068 ----- -1.167 0.332 0.370 RESID 9 (K): -0.064 0.383 ----- -0.673 1.723 0.399 RESID 10 (I): -5.056 0.450 ----- 0.026 4.723 -0.176 RESID 11 (K): -6.358 -0.024 ----- -2.471 1.475 -0.747 RESID 12 (C): -5.827 0.219 ----- 0.123 1.962 -2.103 RESID 13 (S): 1.082 -0.018 ----- -1.181 1.338 0.153 RESID 14 (H): -2.187 0.202 ----- 0.433 3.352 0.429 RESID 15 (I): -0.130 -0.660 ----- 1.919 1.090 -0.304 RESID 16 (L): -1.513 -0.095 ----- -0.850 1.096 -0.664 RESID 17 (V): -2.558 0.335 ----- -0.185 -0.461 -0.078 RESID 18 (K): -2.136 0.209 ----- 0.110 1.392 0.103 RESID 19 (K): -4.910 0.352 ----- -0.116 1.897 0.351 RESID 20 (Q): 3.068 1.170 ----- -0.174 -0.183 0.138 RESID 21 (G): ----- ----- ----- 0.046 ----- ----- RESID 22 (E): -2.707 0.135 ----- -0.998 0.420 -0.649 RESID 23 (A): 1.206 -0.201 ----- -0.434 -0.627 -0.440 RESID 24 (L): -0.516 -0.004 ----- 0.429 -0.106 -0.475 RESID 25 (A): -0.973 0.255 ----- -0.305 -0.075 -0.948 RESID 26 (V): 3.182 -0.167 ----- 1.158 0.477 -0.481 RESID 27 (Q): -2.766 -0.075 ----- 0.930 1.280 -0.303 RESID 28 (E): -1.103 -0.122 ----- 0.734 0.320 -0.754 RESID 29 (R): 0.913 0.018 ----- 1.131 1.109 -0.196 RESID 30 (L): 1.300 0.115 ----- -0.076 0.713 -0.354 RESID 31 (K): 3.208 -0.012 ----- 1.098 0.654 0.677 RESID 32 (A): 0.704 0.170 ----- -0.255 -0.280 -0.240 RESID 33 (G): -0.745 ----- ----- 0.090 ----- -0.116 RESID 34 (E): 1.044 -0.019 ----- 1.825 0.163 -0.075 RESID 35 (K): -0.421 0.011 ----- -0.324 0.132 0.469 RESID 36 (F): -0.723 -0.555 ----- 0.783 1.028 -0.049 RESID 37 (G): -2.145 ----- ----- 0.280 ----- 0.097 RESID 38 (K): -2.183 0.026 ----- -0.095 0.346 -0.651 RESID 39 (L): 0.281 -0.058 ----- 0.230 1.355 -0.055 RESID 40 (A): -1.726 -0.186 ----- 0.974 -1.242 0.024 RESID 41 (K): -0.075 -0.093 ----- 0.571 0.156 -0.671 RESID 42 (E): -1.073 -0.135 ----- 0.340 1.437 0.012 RESID 43 (L): -4.682 0.192 ----- -0.609 1.986 0.162 RESID 44 (S): -3.376 0.202 ----- -2.221 1.866 0.765 RESID 45 (I): 3.809 0.230 ----- 0.877 -1.238 0.601 RESID 46 (D): -1.944 -0.225 ----- -0.551 -1.034 -0.082 RESID 47 (G): -1.275 ----- ----- 0.145 ----- -0.010 RESID 48 (G): -2.814 ----- ----- -0.977 ----- -0.429 RESID 49 (S): -7.551 0.279 ----- -1.740 3.687 -0.502 RESID 50 (A): 3.974 -0.239 ----- 1.904 0.694 0.096 RESID 51 (K): -7.307 0.185 ----- -1.871 -0.524 -0.977 RESID 52 (R): 3.274 0.391 ----- -0.284 -0.193 -0.751 RESID 53 (D): 0.728 0.078 ----- 1.299 0.178 0.365 RESID 54 (G): -2.993 ----- ----- -1.020 ----- -0.975 RESID 55 (S): -7.501 0.333 ----- 0.803 2.222 -1.093 RESID 56 (L): 0.792 0.538 ----- -2.789 1.241 0.513 RESID 57 (G): 3.374 ----- ----- 0.656 ----- 0.038 RESID 58 (Y): -3.902 0.116 ----- 3.087 2.732 0.995 RESID 59 (F): -0.152 0.015 ----- 0.174 -0.267 0.906 RESID 60 (G): -1.664 ----- ----- -0.423 ----- 0.096 RESID 61 (R): -0.320 -0.320 ----- -0.473 -0.372 0.231 RESID 62 (G): 0.955 ----- ----- -0.425 ----- 0.965 RESID 63 (K): 1.520 -0.180 ----- 0.520 1.362 -1.062 RESID 64 (M): -0.280 -0.021 ----- -1.358 -1.612 0.051 RESID 65 (V): -3.488 0.196 ----- -0.132 0.176 -0.125 RESID 66 (K): -2.227 0.064 ----- -0.022 -0.163 -0.141 RESID 67 (P): ----- 0.153 ----- 0.314 -0.086 ----- RESID 68 (F): -5.211 -0.383 ----- -1.315 1.054 -1.154 RESID 69 (E): 0.548 -0.064 ----- 1.016 1.226 0.230 RESID 70 (D): -3.333 -0.148 ----- -0.480 -0.887 0.267 RESID 71 (A): -3.737 0.088 ----- -0.621 2.184 -1.314 RESID 72 (A): -0.816 -0.108 ----- 0.958 0.650 1.192 RESID 73 (F): -7.306 -0.145 ----- -0.366 -0.280 -0.042 RESID 74 (R): -2.771 0.329 ----- -2.676 1.521 -0.624 RESID 75 (L): 0.865 -0.276 ----- 1.459 2.336 -0.465 RESID 76 (Q): 0.877 0.575 ----- -4.863 1.386 1.477 RESID 77 (V): 4.726 0.654 ----- 2.857 -2.617 0.812 RESID 78 (G): 11.426 ----- ----- 0.605 ----- 0.727 RESID 79 (E): 1.027 -0.034 ----- -0.855 1.337 0.294 RESID 80 (V): 3.374 0.643 ----- -0.189 1.193 -0.122 RESID 81 (S): 2.130 -0.032 ----- 0.857 1.907 0.898 RESID 82 (E): -5.684 0.163 ----- 0.022 -0.246 -0.512 RESID 83 (P): ----- 0.424 ----- -0.037 -0.409 ----- RESID 84 (V): 1.563 -0.042 ----- 0.671 0.619 0.610 RESID 85 (K): 0.644 -0.484 ----- 0.627 -0.173 -0.025 RESID 86 (S): 2.074 -0.003 ----- 0.169 1.407 0.537 RESID 87 (E): -0.985 0.035 ----- -0.150 0.374 0.684 RESID 88 (F): -0.801 0.195 ----- -1.613 0.447 0.852 RESID 89 (G): 3.911 ----- ----- 0.296 ----- -0.784 RESID 90 (Y): -1.932 -0.466 ----- -0.901 2.299 1.336 RESID 91 (H): -0.436 -0.245 ----- 0.101 -2.755 0.150 RESID 92 (V): -0.102 -0.659 ----- 2.122 -0.476 -0.096 RESID 93 (I): -0.108 -0.336 ----- 0.987 1.088 -1.099 RESID 94 (K): -1.185 -0.028 ----- 0.783 0.183 -0.104 RESID 95 (R): 1.821 0.656 ----- -0.059 -1.199 -0.005 RESID 96 (L): 2.367 0.084 ----- 0.746 -0.590 0.228 DATA CS_STAT_INFO N RMS: 3.205 ppm Count: 86 Average Difference: 0.705 +/- 3.145 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 106 Average Difference: -0.112 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.180 ppm Count: 94 Average Difference: 0.009 +/- 1.186 ppm DATA CS_STAT_INFO CB RMS: 1.404 ppm Count: 82 Average Difference: -0.597 +/- 1.278 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 86 Average Difference: 0.043 +/- 0.644 ppm