For BMRB entry 18545: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.730 4.730 4.459 0.271 RESID 2 (S): C 175.229 175.229 175.682 -0.453 RESID 2 (S): CA 57.378 57.378 57.577 -0.199 RESID 2 (S): CB 65.034 65.034 64.609 0.425 RESID 3 (E): N 123.610 123.610 121.850 1.760 RESID 3 (E): HA 4.117 4.117 4.045 0.072 RESID 3 (E): C 179.399 179.399 179.161 0.238 RESID 3 (E): CA 60.354 60.354 59.489 0.865 RESID 3 (E): CB 29.500 29.500 29.399 0.101 RESID 3 (E): H 9.471 9.471 8.918 0.553 RESID 4 (L): N 119.878 119.878 120.678 -0.800 RESID 4 (L): HA 4.086 4.086 3.979 0.107 RESID 4 (L): C 178.328 178.328 178.376 -0.048 RESID 4 (L): CA 58.080 58.080 57.679 0.401 RESID 4 (L): CB 42.693 42.693 41.795 0.897 RESID 4 (L): H 8.801 8.801 8.092 0.709 RESID 5 (E): N 118.960 118.960 118.764 0.196 RESID 5 (E): HA 3.996 3.996 4.017 -0.021 RESID 5 (E): C 179.039 179.039 178.891 0.148 RESID 5 (E): CA 60.008 60.008 59.650 0.358 RESID 5 (E): CB 29.486 29.486 29.570 -0.084 RESID 5 (E): H 8.285 8.285 7.861 0.424 RESID 6 (T): N 116.120 116.120 116.594 -0.474 RESID 6 (T): HA 3.998 3.998 4.003 -0.005 RESID 6 (T): C 176.342 176.342 176.391 -0.049 RESID 6 (T): CA 66.497 66.497 66.504 -0.007 RESID 6 (T): CB 68.598 68.598 68.389 0.209 RESID 6 (T): H 8.361 8.361 8.139 0.222 RESID 7 (A): N 126.233 126.233 124.384 1.849 RESID 7 (A): HA 4.199 4.199 4.204 -0.005 RESID 7 (A): CA 55.685 55.685 54.580 1.105 RESID 7 (A): CB 18.083 18.083 18.408 -0.325 RESID 7 (A): H 8.093 8.093 8.218 -0.125 RESID 8 (M): N 117.521 117.521 118.612 -1.091 RESID 8 (M): HA 3.819 3.819 4.116 -0.297 RESID 8 (M): CA 60.880 60.880 58.826 2.054 RESID 8 (M): CB 34.270 34.270 32.686 1.584 RESID 8 (M): H 8.260 8.260 8.201 0.059 RESID 9 (E): N 117.889 117.889 118.815 -0.926 RESID 9 (E): HA 3.911 3.911 4.029 -0.118 RESID 9 (E): C 178.952 178.952 178.410 0.542 RESID 9 (E): CA 59.875 59.875 59.578 0.297 RESID 9 (E): CB 29.650 29.650 29.171 0.479 RESID 9 (E): H 8.277 8.277 8.186 0.091 RESID 10 (T): N 118.101 118.101 117.139 0.962 RESID 10 (T): HA 4.074 4.074 4.064 0.010 RESID 10 (T): C 175.547 175.547 176.494 -0.947 RESID 10 (T): CA 67.390 67.390 66.316 1.074 RESID 10 (T): CB 68.717 68.717 68.461 0.256 RESID 10 (T): H 8.386 8.386 7.439 0.947 RESID 11 (L): N 119.752 119.752 120.965 -1.213 RESID 11 (L): HA 3.942 3.942 4.211 -0.269 RESID 11 (L): C 180.890 180.890 179.161 1.729 RESID 11 (L): CA 59.187 59.187 58.228 0.959 RESID 11 (L): CB 41.810 41.810 41.473 0.337 RESID 11 (L): H 8.133 8.133 7.885 0.248 RESID 12 (I): N 119.545 119.545 119.562 -0.017 RESID 12 (I): HA 3.930 3.930 3.869 0.061 RESID 12 (I): C 177.898 177.898 178.374 -0.476 RESID 12 (I): CA 65.627 65.627 65.409 0.218 RESID 12 (I): CB 39.408 39.408 37.488 1.920 RESID 12 (I): H 7.707 7.707 7.491 0.216 RESID 13 (N): N 121.759 121.759 118.966 2.793 RESID 13 (N): HA 4.556 4.556 4.536 0.020 RESID 13 (N): C 178.891 178.891 177.861 1.030 RESID 13 (N): CA 56.390 56.390 56.316 0.075 RESID 13 (N): CB 37.952 37.952 38.468 -0.516 RESID 13 (N): H 9.099 9.099 8.112 0.987 RESID 14 (V): N 120.595 120.595 117.922 2.673 RESID 14 (V): HA 3.815 3.815 3.944 -0.129 RESID 14 (V): C 177.122 177.122 177.704 -0.582 RESID 14 (V): CA 66.438 66.438 65.743 0.695 RESID 14 (V): CB 31.745 31.745 31.245 0.500 RESID 14 (V): H 8.982 8.982 7.991 0.991 RESID 15 (F): N 117.585 117.585 121.362 -3.777 RESID 15 (F): HA 3.464 3.464 3.989 -0.525 RESID 15 (F): C 177.288 177.288 177.180 0.108 RESID 15 (F): CA 62.665 62.665 62.470 0.195 RESID 15 (F): CB 39.294 39.294 39.198 0.096 RESID 15 (F): H 6.989 6.989 8.473 -1.484 RESID 16 (H): N 114.928 114.928 120.137 -5.209 RESID 16 (H): HA 4.792 4.792 4.133 0.659 RESID 16 (H): C 177.242 177.242 177.405 -0.163 RESID 16 (H): CA 58.296 58.296 60.297 -2.001 RESID 16 (H): CB 28.385 28.385 30.390 -2.005 RESID 16 (H): H 7.815 7.815 8.931 -1.116 RESID 17 (A): N 123.335 123.335 121.533 1.802 RESID 17 (A): HA 4.029 4.029 3.905 0.124 RESID 17 (A): C 178.803 178.803 179.586 -0.783 RESID 17 (A): CA 54.061 54.061 55.017 -0.956 RESID 17 (A): CB 17.780 17.780 17.978 -0.198 RESID 17 (A): H 8.109 8.109 8.307 -0.198 RESID 18 (H): N 113.591 113.591 117.196 -3.605 RESID 18 (H): HA 4.378 4.378 4.213 0.165 RESID 18 (H): C 175.536 175.536 177.994 -2.458 RESID 18 (H): CA 57.392 57.392 59.495 -2.103 RESID 18 (H): CB 32.540 32.540 29.410 3.130 RESID 18 (H): H 7.049 7.049 8.176 -1.127 RESID 19 (S): N 113.634 113.634 114.443 -0.809 RESID 19 (S): HA 3.656 3.656 3.987 -0.331 RESID 19 (S): C 176.740 176.740 176.546 0.194 RESID 19 (S): CA 61.272 61.272 61.206 0.066 RESID 19 (S): CB 61.235 61.235 62.660 -1.425 RESID 19 (S): H 8.465 8.465 7.871 0.594 RESID 20 (G): N 111.629 111.629 109.151 2.478 RESID 20 (G): C 173.486 173.486 175.251 -1.765 RESID 20 (G): CA 45.321 45.321 46.049 -0.728 RESID 20 (G): H 7.756 7.756 7.726 0.030 RESID 21 (K): N 122.117 122.117 120.826 1.291 RESID 21 (K): HA 3.908 3.908 3.987 -0.079 RESID 21 (K): C 177.124 177.124 177.164 -0.040 RESID 21 (K): CA 59.398 59.398 58.391 1.007 RESID 21 (K): CB 32.631 32.631 32.819 -0.188 RESID 21 (K): H 7.206 7.206 7.670 -0.464 RESID 22 (E): N 115.840 115.840 118.345 -2.505 RESID 22 (E): HA 4.656 4.656 4.465 0.191 RESID 22 (E): CA 54.156 54.156 55.439 -1.283 RESID 22 (E): CB 33.103 33.103 32.778 0.325 RESID 22 (E): H 9.370 9.370 7.358 2.012 RESID 23 (G): CA 45.829 45.829 44.624 1.205 RESID 25 (K): HA 4.285 4.285 3.857 0.428 RESID 25 (K): C 176.297 176.297 179.088 -2.791 RESID 25 (K): CA 57.916 57.916 59.160 -1.244 RESID 25 (K): CB 31.257 31.257 32.318 -1.061 RESID 26 (Y): N 119.946 119.946 116.526 3.420 RESID 26 (Y): HA 4.663 4.663 4.302 0.361 RESID 26 (Y): C 173.587 173.587 176.666 -3.079 RESID 26 (Y): CA 56.230 56.230 60.184 -3.954 RESID 26 (Y): CB 37.961 37.961 38.350 -0.389 RESID 26 (Y): H 9.450 9.450 8.036 1.414 RESID 27 (K): N 114.809 114.809 117.732 -2.923 RESID 27 (K): HA 5.106 5.106 4.630 0.476 RESID 27 (K): C 174.574 174.574 174.996 -0.422 RESID 27 (K): CA 54.987 54.987 55.014 -0.027 RESID 27 (K): CB 38.777 38.777 35.554 3.223 RESID 27 (K): H 7.104 7.104 7.298 -0.194 RESID 28 (L): N 125.814 125.814 125.537 0.277 RESID 28 (L): HA 5.162 5.162 4.829 0.333 RESID 28 (L): C 175.852 175.852 175.522 0.330 RESID 28 (L): CA 52.752 52.752 53.463 -0.711 RESID 28 (L): CB 42.998 42.998 44.671 -1.673 RESID 28 (L): H 9.759 9.759 8.639 1.120 RESID 29 (S): N 120.926 120.926 120.478 0.448 RESID 29 (S): HA 4.552 4.552 4.674 -0.122 RESID 29 (S): C 174.361 174.361 175.508 -1.147 RESID 29 (S): CA 56.290 56.290 56.742 -0.452 RESID 29 (S): CB 65.304 65.304 65.098 0.206 RESID 29 (S): H 9.919 9.919 8.388 1.531 RESID 30 (K): N 120.307 120.307 123.836 -3.529 RESID 30 (K): HA 3.838 3.838 3.932 -0.094 RESID 30 (K): C 177.758 177.758 178.570 -0.812 RESID 30 (K): CA 61.317 61.317 60.647 0.670 RESID 30 (K): CB 32.135 32.135 32.467 -0.332 RESID 30 (K): H 8.874 8.874 9.120 -0.246 RESID 31 (K): N 118.292 118.292 118.831 -0.539 RESID 31 (K): HA 3.904 3.904 4.000 -0.096 RESID 31 (K): C 178.651 178.651 178.733 -0.082 RESID 31 (K): CA 59.383 59.383 59.612 -0.229 RESID 31 (K): CB 33.096 33.096 32.163 0.933 RESID 31 (K): H 7.940 7.940 8.338 -0.398 RESID 32 (E): N 119.337 119.337 119.388 -0.051 RESID 32 (E): HA 3.907 3.907 4.030 -0.123 RESID 32 (E): C 178.422 178.422 179.156 -0.734 RESID 32 (E): CA 58.785 58.785 59.101 -0.316 RESID 32 (E): CB 30.997 30.997 29.604 1.393 RESID 32 (E): H 7.535 7.535 7.640 -0.105 RESID 33 (L): N 119.503 119.503 121.598 -2.095 RESID 33 (L): HA 3.910 3.910 4.083 -0.173 RESID 33 (L): C 177.573 177.573 178.045 -0.472 RESID 33 (L): CA 57.722 57.722 58.136 -0.415 RESID 33 (L): CB 41.534 41.534 42.007 -0.473 RESID 33 (L): H 9.098 9.098 8.299 0.799 RESID 34 (K): N 119.138 119.138 119.508 -0.370 RESID 34 (K): HA 3.647 3.647 3.853 -0.206 RESID 34 (K): C 177.325 177.325 178.522 -1.197 RESID 34 (K): CA 60.654 60.654 60.209 0.445 RESID 34 (K): CB 32.005 32.005 32.187 -0.182 RESID 34 (K): H 8.276 8.276 8.557 -0.281 RESID 35 (E): N 117.517 117.517 119.918 -2.401 RESID 35 (E): HA 3.963 3.963 4.058 -0.095 RESID 35 (E): C 178.742 178.742 178.957 -0.215 RESID 35 (E): CA 59.515 59.515 59.235 0.280 RESID 35 (E): CB 29.050 29.050 29.671 -0.621 RESID 35 (E): H 7.757 7.757 7.771 -0.014 RESID 36 (L): N 124.513 124.513 121.629 2.884 RESID 36 (L): HA 2.684 2.684 3.888 -1.204 RESID 36 (L): C 178.503 178.503 178.578 -0.075 RESID 36 (L): CA 59.820 59.820 58.088 1.732 RESID 36 (L): CB 41.987 41.987 41.923 0.064 RESID 36 (L): H 8.336 8.336 8.042 0.294 RESID 37 (L): N 118.901 118.901 117.987 0.914 RESID 37 (L): HA 3.725 3.725 3.912 -0.187 RESID 37 (L): C 178.529 178.529 179.495 -0.966 RESID 37 (L): CA 58.365 58.365 57.702 0.663 RESID 37 (L): CB 41.793 41.793 41.240 0.553 RESID 37 (L): H 8.696 8.696 8.367 0.329 RESID 38 (Q): N 114.582 114.582 119.120 -4.538 RESID 38 (Q): HA 3.959 3.959 4.025 -0.066 RESID 38 (Q): C 177.534 177.534 177.992 -0.458 RESID 38 (Q): CA 58.597 58.597 59.087 -0.490 RESID 38 (Q): CB 29.202 29.202 28.876 0.326 RESID 38 (Q): H 8.535 8.535 8.396 0.139 RESID 39 (T): N 110.032 110.032 113.609 -3.577 RESID 39 (T): HA 4.241 4.241 4.358 -0.117 RESID 39 (T): C 176.324 176.324 176.091 0.233 RESID 39 (T): CA 64.792 64.792 65.787 -0.995 RESID 39 (T): CB 70.020 70.020 69.157 0.863 RESID 39 (T): H 7.874 7.874 7.971 -0.097 RESID 40 (E): N 117.312 117.312 119.115 -1.803 RESID 40 (E): HA 4.761 4.761 4.291 0.470 RESID 40 (E): C 177.746 177.746 176.940 0.806 RESID 40 (E): CA 56.382 56.382 56.911 -0.529 RESID 40 (E): CB 31.675 31.675 30.328 1.347 RESID 40 (E): H 8.453 8.453 8.149 0.304 RESID 41 (L): N 121.084 121.084 121.281 -0.197 RESID 41 (L): HA 5.012 5.012 4.582 0.430 RESID 41 (L): C 176.802 176.802 177.930 -1.128 RESID 41 (L): CA 52.675 52.675 53.835 -1.160 RESID 41 (L): CB 43.709 43.709 43.593 0.116 RESID 41 (L): H 7.676 7.676 7.908 -0.232 RESID 42 (S): N 116.572 116.572 120.981 -4.409 RESID 42 (S): HA 4.042 4.042 4.098 -0.056 RESID 42 (S): CA 61.686 61.686 60.939 0.747 RESID 42 (S): CB 62.736 62.736 62.758 -0.021 RESID 42 (S): H 8.259 8.259 9.053 -0.794 RESID 43 (G): N 111.411 111.411 109.046 2.365 RESID 43 (G): C 175.539 175.539 176.464 -0.925 RESID 43 (G): CA 46.183 46.183 46.758 -0.575 RESID 43 (G): H 8.856 8.856 8.543 0.313 RESID 44 (F): N 122.411 122.411 123.945 -1.534 RESID 44 (F): HA 4.346 4.346 4.127 0.219 RESID 44 (F): C 176.886 176.886 177.259 -0.373 RESID 44 (F): CA 59.861 59.861 61.201 -1.340 RESID 44 (F): CB 39.639 39.639 39.311 0.328 RESID 44 (F): H 7.966 7.966 8.058 -0.092 RESID 45 (L): N 119.373 119.373 119.651 -0.278 RESID 45 (L): HA 3.911 3.911 4.047 -0.136 RESID 45 (L): C 178.141 178.141 178.066 0.075 RESID 45 (L): CA 56.394 56.394 57.906 -1.512 RESID 45 (L): CB 41.920 41.920 41.802 0.118 RESID 45 (L): H 8.175 8.175 8.481 -0.306 RESID 46 (D): N 119.841 119.841 117.931 1.910 RESID 46 (D): HA 4.365 4.365 4.520 -0.155 RESID 46 (D): C 176.755 176.755 176.321 0.434 RESID 46 (D): CA 55.543 55.543 54.953 0.590 RESID 46 (D): CB 40.858 40.858 39.727 1.131 RESID 46 (D): H 8.305 8.305 8.191 0.114 RESID 47 (A): N 120.823 120.823 120.901 -0.078 RESID 47 (A): HA 4.143 4.143 3.885 0.258 RESID 47 (A): C 177.771 177.771 177.942 -0.171 RESID 47 (A): CA 52.886 52.886 53.503 -0.617 RESID 47 (A): CB 18.707 18.707 18.213 0.494 RESID 47 (A): H 7.569 7.569 7.620 -0.051 RESID 48 (Q): N 116.276 116.276 117.646 -1.370 RESID 48 (Q): HA 4.114 4.114 4.059 0.055 RESID 48 (Q): CA 55.241 55.241 56.251 -1.010 RESID 48 (Q): CB 28.419 28.419 28.944 -0.525 RESID 48 (Q): H 7.630 7.630 7.443 0.187 RESID 49 (K): HA 4.110 4.110 3.990 0.120 RESID 49 (K): C 176.043 176.043 178.301 -2.258 RESID 49 (K): CA 56.708 56.708 59.338 -2.630 RESID 49 (K): CB 32.161 32.161 31.845 0.316 RESID 50 (D): N 118.661 118.661 121.150 -2.489 RESID 50 (D): HA 4.612 4.612 4.366 0.246 RESID 50 (D): C 176.379 176.379 178.442 -2.063 RESID 50 (D): CA 53.995 53.995 56.880 -2.885 RESID 50 (D): CB 41.931 41.931 39.828 2.103 RESID 50 (D): H 8.000 8.000 8.177 -0.177 RESID 51 (V): N 121.056 121.056 120.059 0.997 RESID 51 (V): HA 3.958 3.958 3.652 0.306 RESID 51 (V): C 176.124 176.124 177.328 -1.204 RESID 51 (V): CA 63.570 63.570 65.649 -2.079 RESID 51 (V): CB 32.255 32.255 32.022 0.233 RESID 51 (V): H 8.241 8.241 7.820 0.421 RESID 52 (D): N 121.216 121.216 120.833 0.383 RESID 52 (D): HA 4.754 4.754 4.292 0.462 RESID 52 (D): C 176.362 176.362 178.292 -1.930 RESID 52 (D): CA 53.842 53.842 57.284 -3.442 RESID 52 (D): CB 40.388 40.388 39.902 0.486 RESID 52 (D): H 8.436 8.436 8.141 0.295 RESID 53 (A): N 123.401 123.401 122.728 0.673 RESID 53 (A): HA 3.924 3.924 4.091 -0.167 RESID 53 (A): C 179.199 179.199 179.335 -0.136 RESID 53 (A): CA 55.207 55.207 54.748 0.459 RESID 53 (A): CB 19.297 19.297 18.180 1.117 RESID 53 (A): H 7.781 7.781 8.011 -0.230 RESID 54 (V): N 116.110 116.110 118.515 -2.405 RESID 54 (V): HA 3.449 3.449 3.555 -0.106 RESID 54 (V): C 176.334 176.334 176.952 -0.618 RESID 54 (V): CA 66.250 66.250 65.965 0.285 RESID 54 (V): CB 30.937 30.937 31.724 -0.787 RESID 54 (V): H 8.306 8.306 8.087 0.219 RESID 55 (D): N 120.466 120.466 119.248 1.218 RESID 55 (D): HA 4.153 4.153 4.385 -0.232 RESID 55 (D): C 178.319 178.319 178.734 -0.415 RESID 55 (D): CA 57.583 57.583 57.291 0.292 RESID 55 (D): CB 40.838 40.838 40.154 0.684 RESID 55 (D): H 7.689 7.689 8.114 -0.425 RESID 56 (K): N 119.074 119.074 119.336 -0.262 RESID 56 (K): HA 3.966 3.966 4.058 -0.092 RESID 56 (K): C 178.703 178.703 179.254 -0.551 RESID 56 (K): CA 58.769 58.769 59.234 -0.465 RESID 56 (K): CB 32.441 32.441 32.652 -0.211 RESID 56 (K): H 7.645 7.645 7.312 0.333 RESID 57 (V): N 119.756 119.756 116.571 3.185 RESID 57 (V): HA 3.719 3.719 3.762 -0.043 RESID 57 (V): C 177.546 177.546 177.804 -0.258 RESID 57 (V): CA 65.891 65.891 65.603 0.288 RESID 57 (V): CB 31.639 31.639 31.663 -0.024 RESID 57 (V): H 7.933 7.933 8.198 -0.265 RESID 58 (M): N 118.541 118.541 118.978 -0.437 RESID 58 (M): HA 3.928 3.928 4.128 -0.200 RESID 58 (M): C 176.937 176.937 178.390 -1.453 RESID 58 (M): CA 58.527 58.527 57.737 0.790 RESID 58 (M): CB 31.330 31.330 31.228 0.102 RESID 58 (M): H 8.443 8.443 7.799 0.644 RESID 59 (K): N 116.084 116.084 118.924 -2.840 RESID 59 (K): HA 3.915 3.915 3.956 -0.041 RESID 59 (K): C 178.797 178.797 178.201 0.596 RESID 59 (K): CA 58.934 58.934 59.493 -0.559 RESID 59 (K): CB 32.476 32.476 32.161 0.315 RESID 59 (K): H 7.639 7.639 8.007 -0.368 RESID 60 (E): N 117.190 117.190 117.226 -0.036 RESID 60 (E): HA 4.029 4.029 4.124 -0.095 RESID 60 (E): C 178.130 178.130 178.406 -0.276 RESID 60 (E): CA 58.244 58.244 58.559 -0.314 RESID 60 (E): CB 29.912 29.912 29.627 0.285 RESID 60 (E): H 7.615 7.615 7.791 -0.176 RESID 61 (L): N 116.051 116.051 117.868 -1.817 RESID 61 (L): HA 4.348 4.348 4.133 0.215 RESID 61 (L): C 178.840 178.840 177.686 1.154 RESID 61 (L): CA 55.238 55.238 56.232 -0.994 RESID 61 (L): CB 44.032 44.032 42.382 1.650 RESID 61 (L): H 8.051 8.051 7.507 0.544 RESID 62 (D): N 116.893 116.893 117.845 -0.952 RESID 62 (D): HA 4.687 4.687 4.749 -0.062 RESID 62 (D): C 176.520 176.520 175.979 0.541 RESID 62 (D): CA 53.378 53.378 53.411 -0.033 RESID 62 (D): CB 38.836 38.836 41.343 -2.506 RESID 62 (D): H 8.037 8.037 7.963 0.074 RESID 63 (E): N 129.208 129.208 126.327 2.881 RESID 63 (E): HA 4.035 4.035 4.038 -0.003 RESID 63 (E): C 177.453 177.453 177.782 -0.329 RESID 63 (E): CA 58.563 58.563 58.497 0.066 RESID 63 (E): CB 30.373 30.373 29.930 0.443 RESID 63 (E): H 8.367 8.367 8.455 -0.088 RESID 64 (N): N 112.618 112.618 118.264 -5.646 RESID 64 (N): HA 4.728 4.728 4.536 0.192 RESID 64 (N): C 176.408 176.408 176.036 0.372 RESID 64 (N): CA 51.871 51.871 54.622 -2.751 RESID 64 (N): CB 37.189 37.189 38.722 -1.533 RESID 64 (N): H 8.003 8.003 7.970 0.033 RESID 65 (G): N 109.111 109.111 105.911 3.200 RESID 65 (G): C 174.875 174.875 174.829 0.046 RESID 65 (G): CA 47.387 47.387 45.584 1.803 RESID 65 (G): H 7.559 7.559 8.569 -1.010 RESID 66 (D): N 119.196 119.196 120.003 -0.807 RESID 66 (D): HA 4.530 4.530 4.418 0.112 RESID 66 (D): C 177.275 177.275 177.771 -0.496 RESID 66 (D): CA 53.200 53.200 54.474 -1.274 RESID 66 (D): CB 40.371 40.371 40.770 -0.399 RESID 66 (D): H 8.130 8.130 7.739 0.391 RESID 67 (G): N 113.254 113.254 108.698 4.556 RESID 67 (G): C 172.520 172.520 173.899 -1.379 RESID 67 (G): CA 45.550 45.550 44.931 0.619 RESID 67 (G): H 10.301 10.301 8.923 1.378 RESID 68 (E): N 117.002 117.002 120.324 -3.322 RESID 68 (E): HA 4.805 4.805 4.738 0.067 RESID 68 (E): C 175.151 175.151 175.298 -0.147 RESID 68 (E): CA 54.428 54.428 55.179 -0.751 RESID 68 (E): CB 36.146 36.146 32.802 3.344 RESID 68 (E): H 7.739 7.739 8.912 -1.173 RESID 69 (V): N 125.146 125.146 117.622 7.524 RESID 69 (V): HA 5.235 5.235 4.884 0.351 RESID 69 (V): C 175.901 175.901 174.585 1.316 RESID 69 (V): CA 61.072 61.072 59.087 1.985 RESID 69 (V): H 9.408 9.408 7.950 1.458 RESID 70 (D): N 129.208 129.208 123.143 6.065 RESID 70 (D): HA 5.146 5.146 5.129 0.017 RESID 70 (D): C 174.952 174.952 176.959 -2.007 RESID 70 (D): CA 52.410 52.410 52.835 -0.425 RESID 70 (D): CB 41.555 41.555 43.918 -2.363 RESID 70 (D): H 9.119 9.119 8.360 0.759 RESID 71 (F): N 118.382 118.382 122.191 -3.809 RESID 71 (F): HA 2.903 2.903 3.534 -0.631 RESID 71 (F): C 176.522 176.522 177.275 -0.753 RESID 71 (F): CA 63.578 63.578 62.348 1.230 RESID 71 (F): CB 39.374 39.374 39.300 0.074 RESID 71 (F): H 8.963 8.963 8.859 0.104 RESID 72 (Q): N 116.673 116.673 118.039 -1.366 RESID 72 (Q): HA 3.692 3.692 3.971 -0.279 RESID 72 (Q): C 178.083 178.083 178.224 -0.141 RESID 72 (Q): CA 59.574 59.574 59.745 -0.171 RESID 72 (Q): CB 28.265 28.265 28.096 0.169 RESID 72 (Q): H 8.037 8.037 8.847 -0.810 RESID 73 (E): N 120.169 120.169 119.531 0.638 RESID 73 (E): HA 4.093 4.093 4.010 0.083 RESID 73 (E): C 178.561 178.561 178.820 -0.259 RESID 73 (E): CA 58.482 58.482 59.102 -0.620 RESID 73 (E): CB 30.260 30.260 29.538 0.722 RESID 73 (E): H 8.309 8.309 7.594 0.715 RESID 74 (Y): N 121.466 121.466 121.919 -0.453 RESID 74 (Y): HA 4.101 4.101 4.022 0.079 RESID 74 (Y): C 176.482 176.482 177.400 -0.918 RESID 74 (Y): CA 59.609 59.609 61.703 -2.094 RESID 74 (Y): CB 37.748 37.748 38.334 -0.585 RESID 74 (Y): H 8.343 8.343 8.567 -0.224 RESID 75 (V): N 120.342 120.342 118.930 1.412 RESID 75 (V): HA 2.901 2.901 3.425 -0.524 RESID 75 (V): C 176.555 176.555 177.418 -0.863 RESID 75 (V): CA 66.186 66.186 66.593 -0.407 RESID 75 (V): CB 30.737 30.737 31.686 -0.949 RESID 75 (V): H 8.091 8.091 7.945 0.146 RESID 76 (V): N 120.251 120.251 117.661 2.590 RESID 76 (V): HA 3.426 3.426 3.715 -0.289 RESID 76 (V): C 178.699 178.699 177.321 1.378 RESID 76 (V): CA 66.793 66.793 65.338 1.456 RESID 76 (V): CB 31.213 31.213 30.703 0.510 RESID 76 (V): H 7.112 7.112 7.235 -0.123 RESID 77 (L): N 120.890 120.890 121.638 -0.748 RESID 77 (L): HA 4.025 4.025 3.917 0.108 RESID 77 (L): C 177.341 177.341 178.747 -1.406 RESID 77 (L): CA 57.770 57.770 58.040 -0.270 RESID 77 (L): CB 40.531 40.531 41.829 -1.298 RESID 77 (L): H 6.855 6.855 7.779 -0.924 RESID 78 (V): N 116.928 116.928 114.471 2.457 RESID 78 (V): HA 3.133 3.133 3.555 -0.422 RESID 78 (V): C 179.122 179.122 177.279 1.843 RESID 78 (V): CA 66.706 66.706 65.481 1.225 RESID 78 (V): CB 31.498 31.498 31.174 0.324 RESID 78 (V): H 7.537 7.537 7.943 -0.406 RESID 79 (A): N 124.419 124.419 123.071 1.348 RESID 79 (A): HA 3.675 3.675 3.986 -0.311 RESID 79 (A): C 178.181 178.181 179.077 -0.896 RESID 79 (A): CA 55.995 55.995 54.764 1.232 RESID 79 (A): CB 17.776 17.776 18.129 -0.353 RESID 79 (A): H 8.957 8.957 7.535 1.422 RESID 80 (A): N 120.115 120.115 120.881 -0.766 RESID 80 (A): HA 4.043 4.043 4.042 0.001 RESID 80 (A): C 181.807 181.807 179.739 2.068 RESID 80 (A): CA 55.227 55.227 54.785 0.442 RESID 80 (A): CB 17.980 17.980 18.238 -0.258 RESID 80 (A): H 7.741 7.741 7.627 0.114 RESID 81 (L): N 119.224 119.224 117.630 1.594 RESID 81 (L): HA 4.027 4.027 3.922 0.105 RESID 81 (L): C 179.136 179.136 179.128 0.008 RESID 81 (L): CA 57.433 57.433 57.285 0.148 RESID 81 (L): CB 41.522 41.522 41.517 0.006 RESID 81 (L): H 8.560 8.560 7.416 1.144 RESID 82 (T): N 120.053 120.053 114.835 5.218 RESID 82 (T): HA 3.872 3.872 3.962 -0.090 RESID 82 (T): C 176.529 176.529 176.512 0.017 RESID 82 (T): CA 68.249 68.249 66.538 1.711 RESID 82 (T): CB 67.693 67.693 68.162 -0.468 RESID 82 (T): H 8.469 8.469 8.235 0.234 RESID 83 (V): N 122.690 122.690 119.825 2.865 RESID 83 (V): HA 3.705 3.705 3.735 -0.030 RESID 83 (V): C 177.733 177.733 177.453 0.280 RESID 83 (V): CA 67.323 67.323 65.942 1.381 RESID 83 (V): CB 31.789 31.789 30.940 0.849 RESID 83 (V): H 8.166 8.166 7.408 0.758 RESID 84 (A): N 121.367 121.367 122.425 -1.058 RESID 84 (A): HA 4.136 4.136 4.077 0.059 RESID 84 (A): C 180.067 180.067 179.583 0.484 RESID 84 (A): CA 55.212 55.212 55.318 -0.106 RESID 84 (A): CB 17.784 17.784 18.151 -0.367 RESID 84 (A): H 7.801 7.801 7.807 -0.006 RESID 85 (M): N 119.810 119.810 118.521 1.289 RESID 85 (M): HA 4.014 4.014 4.172 -0.158 RESID 85 (M): C 177.664 177.664 178.196 -0.532 RESID 85 (M): CA 58.977 58.977 58.963 0.014 RESID 85 (M): CB 33.632 33.632 32.458 1.174 RESID 85 (M): H 8.339 8.339 7.635 0.704 RESID 86 (N): N 119.167 119.167 118.191 0.976 RESID 86 (N): HA 4.184 4.184 4.451 -0.267 RESID 86 (N): C 176.387 176.387 177.698 -1.311 RESID 86 (N): CA 57.472 57.472 56.723 0.749 RESID 86 (N): CB 39.739 39.739 38.270 1.469 RESID 86 (N): H 8.371 8.371 7.873 0.498 RESID 87 (N): N 116.751 116.751 118.684 -1.933 RESID 87 (N): HA 4.402 4.402 4.540 -0.138 RESID 87 (N): C 176.573 176.573 177.807 -1.234 RESID 87 (N): CA 55.092 55.092 55.812 -0.720 RESID 87 (N): CB 37.756 37.756 38.421 -0.665 RESID 87 (N): H 8.117 8.117 7.827 0.290 RESID 88 (F): N 119.016 119.016 121.042 -2.026 RESID 88 (F): HA 4.287 4.287 4.225 0.062 RESID 88 (F): C 176.952 176.952 177.964 -1.012 RESID 88 (F): CA 59.797 59.797 61.380 -1.583 RESID 88 (F): CB 38.996 38.996 39.239 -0.243 RESID 88 (F): H 7.894 7.894 8.303 -0.409 RESID 89 (F): N 117.551 117.551 120.599 -3.048 RESID 89 (F): HA 4.202 4.202 4.119 0.083 RESID 89 (F): C 176.774 176.774 177.608 -0.834 RESID 89 (F): CA 59.363 59.363 62.032 -2.669 RESID 89 (F): CB 39.596 39.596 39.262 0.334 RESID 89 (F): H 7.992 7.992 8.996 -1.004 RESID 90 (W): N 118.708 118.708 120.635 -1.927 RESID 90 (W): HA 4.508 4.508 4.309 0.199 RESID 90 (W): C 176.595 176.595 177.029 -0.434 RESID 90 (W): CA 57.796 57.796 60.564 -2.768 RESID 90 (W): CB 29.647 29.647 29.370 0.277 RESID 90 (W): H 7.940 7.940 7.790 0.150 RESID 91 (E): N 120.380 120.380 115.952 4.428 RESID 91 (E): HA 4.160 4.160 3.861 0.299 RESID 91 (E): CA 57.098 57.098 57.906 -0.808 RESID 91 (E): CB 29.881 29.881 29.429 0.452 RESID 91 (E): H 7.866 7.866 7.688 0.178 RESID 92 (N): HA 4.664 4.664 4.505 0.159 RESID 92 (N): C 173.973 173.973 173.258 0.715 RESID 92 (N): CA 53.122 53.122 52.868 0.254 RESID 92 (N): CB 39.144 39.144 39.354 -0.210 N HA C CA CB H RESID 3 (E): 1.760 0.072 0.238 0.865 0.101 0.553 RESID 4 (L): -0.800 0.107 -0.048 0.401 0.897 0.709 RESID 5 (E): 0.196 -0.021 0.148 0.358 -0.084 0.424 RESID 6 (T): -0.474 -0.005 -0.049 -0.007 0.209 0.222 RESID 7 (A): 1.849 -0.005 ----- 1.105 -0.325 -0.125 RESID 8 (M): -1.091 -0.297 ----- 2.054 1.584 0.059 RESID 9 (E): -0.926 -0.118 0.542 0.297 0.479 0.091 RESID 10 (T): 0.962 0.010 -0.947 1.074 0.256 0.947 RESID 11 (L): -1.213 -0.269 1.729 0.959 0.337 0.248 RESID 12 (I): -0.017 0.061 -0.476 0.218 1.920 0.216 RESID 13 (N): 2.793 0.020 1.030 0.075 -0.516 0.987 RESID 14 (V): 2.673 -0.129 -0.582 0.695 0.500 0.991 RESID 15 (F): -3.777 -0.525 0.108 0.195 0.096 -1.484 RESID 16 (H): -5.209 0.659 -0.163 -2.001 -2.005 -1.116 RESID 17 (A): 1.802 0.124 -0.783 -0.956 -0.198 -0.198 RESID 18 (H): -3.605 0.165 -2.458 -2.103 3.130 -1.127 RESID 19 (S): -0.809 -0.331 0.194 0.066 -1.425 0.594 RESID 20 (G): 2.478 ----- -1.765 -0.728 ----- 0.030 RESID 21 (K): 1.291 -0.079 -0.040 1.007 -0.188 -0.464 RESID 22 (E): -2.505 0.191 ----- -1.283 0.325 2.012 RESID 23 (G): ----- ----- ----- 1.205 ----- ----- RESID 25 (K): ----- 0.428 -2.791 -1.244 -1.061 ----- RESID 26 (Y): 3.420 0.361 -3.079 -3.954 -0.389 1.414 RESID 27 (K): -2.923 0.476 -0.422 -0.027 3.223 -0.194 RESID 28 (L): 0.277 0.333 0.330 -0.711 -1.673 1.120 RESID 29 (S): 0.448 -0.122 -1.147 -0.452 0.206 1.531 RESID 30 (K): -3.529 -0.094 -0.812 0.670 -0.332 -0.246 RESID 31 (K): -0.539 -0.096 -0.082 -0.229 0.933 -0.398 RESID 32 (E): -0.051 -0.123 -0.734 -0.316 1.393 -0.105 RESID 33 (L): -2.095 -0.173 -0.472 -0.415 -0.473 0.799 RESID 34 (K): -0.370 -0.206 -1.197 0.445 -0.182 -0.281 RESID 35 (E): -2.401 -0.095 -0.215 0.280 -0.621 -0.014 RESID 36 (L): 2.884 -1.204 -0.075 1.732 0.064 0.294 RESID 37 (L): 0.914 -0.187 -0.966 0.663 0.553 0.329 RESID 38 (Q): -4.538 -0.066 -0.458 -0.490 0.326 0.139 RESID 39 (T): -3.577 -0.117 0.233 -0.995 0.863 -0.097 RESID 40 (E): -1.803 0.470 0.806 -0.529 1.347 0.304 RESID 41 (L): -0.197 0.430 -1.128 -1.160 0.116 -0.232 RESID 42 (S): -4.409 -0.056 ----- 0.747 -0.021 -0.794 RESID 43 (G): 2.365 ----- -0.925 -0.575 ----- 0.313 RESID 44 (F): -1.534 0.219 -0.373 -1.340 0.328 -0.092 RESID 45 (L): -0.278 -0.136 0.075 -1.512 0.118 -0.306 RESID 46 (D): 1.910 -0.155 0.434 0.590 1.131 0.114 RESID 47 (A): -0.078 0.258 -0.171 -0.617 0.494 -0.051 RESID 48 (Q): -1.370 0.055 ----- -1.010 -0.525 0.187 RESID 49 (K): ----- 0.120 -2.258 -2.630 0.316 ----- RESID 50 (D): -2.489 0.246 -2.063 -2.885 2.103 -0.177 RESID 51 (V): 0.997 0.306 -1.204 -2.079 0.233 0.421 RESID 52 (D): 0.383 0.462 -1.930 -3.442 0.486 0.295 RESID 53 (A): 0.673 -0.167 -0.136 0.459 1.117 -0.230 RESID 54 (V): -2.405 -0.106 -0.618 0.285 -0.787 0.219 RESID 55 (D): 1.218 -0.232 -0.415 0.292 0.684 -0.425 RESID 56 (K): -0.262 -0.092 -0.551 -0.465 -0.211 0.333 RESID 57 (V): 3.185 -0.043 -0.258 0.288 -0.024 -0.265 RESID 58 (M): -0.437 -0.200 -1.453 0.790 0.102 0.644 RESID 59 (K): -2.840 -0.041 0.596 -0.559 0.315 -0.368 RESID 60 (E): -0.036 -0.095 -0.276 -0.314 0.285 -0.176 RESID 61 (L): -1.817 0.215 1.154 -0.994 1.650 0.544 RESID 62 (D): -0.952 -0.062 0.541 -0.033 -2.506 0.074 RESID 63 (E): 2.881 -0.003 -0.329 0.066 0.443 -0.088 RESID 64 (N): -5.646 0.192 0.372 -2.751 -1.533 0.033 RESID 65 (G): 3.200 ----- 0.046 1.803 ----- -1.010 RESID 66 (D): -0.807 0.112 -0.496 -1.274 -0.399 0.391 RESID 67 (G): 4.556 ----- -1.379 0.619 ----- 1.378 RESID 68 (E): -3.322 0.067 -0.147 -0.751 3.344 -1.173 RESID 69 (V): 7.524 0.351 1.316 1.985 ----- 1.458 RESID 70 (D): 6.065 0.017 -2.007 -0.425 -2.363 0.759 RESID 71 (F): -3.809 -0.631 -0.753 1.230 0.074 0.104 RESID 72 (Q): -1.366 -0.279 -0.141 -0.171 0.169 -0.810 RESID 73 (E): 0.638 0.083 -0.259 -0.620 0.722 0.715 RESID 74 (Y): -0.453 0.079 -0.918 -2.094 -0.585 -0.224 RESID 75 (V): 1.412 -0.524 -0.863 -0.407 -0.949 0.146 RESID 76 (V): 2.590 -0.289 1.378 1.456 0.510 -0.123 RESID 77 (L): -0.748 0.108 -1.406 -0.270 -1.298 -0.924 RESID 78 (V): 2.457 -0.422 1.843 1.225 0.324 -0.406 RESID 79 (A): 1.348 -0.311 -0.896 1.232 -0.353 1.422 RESID 80 (A): -0.766 0.001 2.068 0.442 -0.258 0.114 RESID 81 (L): 1.594 0.105 0.008 0.148 0.006 1.144 RESID 82 (T): 5.218 -0.090 0.017 1.711 -0.468 0.234 RESID 83 (V): 2.865 -0.030 0.280 1.381 0.849 0.758 RESID 84 (A): -1.058 0.059 0.484 -0.106 -0.367 -0.006 RESID 85 (M): 1.289 -0.158 -0.532 0.014 1.174 0.704 RESID 86 (N): 0.976 -0.267 -1.311 0.749 1.469 0.498 RESID 87 (N): -1.933 -0.138 -1.234 -0.720 -0.665 0.290 RESID 88 (F): -2.026 0.062 -1.012 -1.583 -0.243 -0.409 RESID 89 (F): -3.048 0.083 -0.834 -2.669 0.334 -1.004 RESID 90 (W): -1.927 0.199 -0.434 -2.768 0.277 0.150 RESID 91 (E): 4.428 0.299 ----- -0.808 0.452 0.178 RESID 92 (N): ----- 0.159 0.715 0.254 -0.210 ----- DATA CS_STAT_INFO N RMS: 2.549 ppm Count: 85 Average Difference: 0.056 +/- 2.564 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 95 Average Difference: -0.016 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 1.046 ppm Count: 83 Average Difference: 0.388 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 1.259 ppm Count: 90 Average Difference: 0.239 +/- 1.243 ppm DATA CS_STAT_INFO CB RMS: 1.051 ppm Count: 84 Average Difference: -0.185 +/- 1.041 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 85 Average Difference: -0.147 +/- 0.659 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.730 4.730 4.365 0.365 RESID 2 (S): C 175.229 175.229 175.539 -0.310 RESID 2 (S): CA 57.378 57.378 57.498 -0.120 RESID 2 (S): CB 65.034 65.034 64.349 0.685 RESID 3 (E): N 123.610 123.610 123.033 0.577 RESID 3 (E): HA 4.117 4.117 4.022 0.095 RESID 3 (E): C 179.399 179.399 179.127 0.272 RESID 3 (E): CA 60.354 60.354 59.346 1.008 RESID 3 (E): CB 29.500 29.500 29.526 -0.026 RESID 3 (E): H 9.471 9.471 8.870 0.601 RESID 4 (L): N 119.878 119.878 121.313 -1.435 RESID 4 (L): HA 4.086 4.086 4.128 -0.042 RESID 4 (L): C 178.328 178.328 178.485 -0.157 RESID 4 (L): CA 58.080 58.080 57.918 0.162 RESID 4 (L): CB 42.693 42.693 41.624 1.069 RESID 4 (L): H 8.801 8.801 7.919 0.882 RESID 5 (E): N 118.960 118.960 117.771 1.189 RESID 5 (E): HA 3.996 3.996 3.949 0.047 RESID 5 (E): C 179.039 179.039 178.622 0.417 RESID 5 (E): CA 60.008 60.008 59.910 0.098 RESID 5 (E): CB 29.486 29.486 29.438 0.048 RESID 5 (E): H 8.285 8.285 8.570 -0.285 RESID 6 (T): N 116.120 116.120 116.048 0.072 RESID 6 (T): HA 3.998 3.998 4.048 -0.050 RESID 6 (T): C 176.342 176.342 176.650 -0.308 RESID 6 (T): CA 66.497 66.497 66.610 -0.113 RESID 6 (T): CB 68.598 68.598 68.628 -0.030 RESID 6 (T): H 8.361 8.361 8.071 0.290 RESID 7 (A): N 126.233 126.233 124.378 1.855 RESID 7 (A): HA 4.199 4.199 4.181 0.018 RESID 7 (A): CA 55.685 55.685 54.744 0.941 RESID 7 (A): CB 18.083 18.083 18.318 -0.235 RESID 7 (A): H 8.093 8.093 8.328 -0.235 RESID 8 (M): N 117.521 117.521 118.553 -1.032 RESID 8 (M): HA 3.819 3.819 4.115 -0.296 RESID 8 (M): CA 60.880 60.880 58.840 2.040 RESID 8 (M): CB 34.270 34.270 32.727 1.543 RESID 8 (M): H 8.260 8.260 8.282 -0.022 RESID 9 (E): N 117.889 117.889 118.689 -0.800 RESID 9 (E): HA 3.911 3.911 4.010 -0.099 RESID 9 (E): C 178.952 178.952 178.354 0.598 RESID 9 (E): CA 59.875 59.875 59.863 0.012 RESID 9 (E): CB 29.650 29.650 29.272 0.378 RESID 9 (E): H 8.277 8.277 8.070 0.207 RESID 10 (T): N 118.101 118.101 116.581 1.520 RESID 10 (T): HA 4.074 4.074 4.081 -0.007 RESID 10 (T): C 175.547 175.547 176.375 -0.828 RESID 10 (T): CA 67.390 67.390 66.598 0.792 RESID 10 (T): CB 68.717 68.717 68.076 0.642 RESID 10 (T): H 8.386 8.386 7.482 0.904 RESID 11 (L): N 119.752 119.752 121.118 -1.366 RESID 11 (L): HA 3.942 3.942 4.143 -0.201 RESID 11 (L): C 180.890 180.890 178.917 1.973 RESID 11 (L): CA 59.187 59.187 58.155 1.032 RESID 11 (L): CB 41.810 41.810 41.453 0.357 RESID 11 (L): H 8.133 8.133 7.878 0.255 RESID 12 (I): N 119.545 119.545 120.265 -0.720 RESID 12 (I): HA 3.930 3.930 3.781 0.149 RESID 12 (I): C 177.898 177.898 178.170 -0.272 RESID 12 (I): CA 65.627 65.627 65.683 -0.056 RESID 12 (I): CB 39.408 39.408 37.481 1.927 RESID 12 (I): H 7.707 7.707 7.527 0.180 RESID 13 (N): N 121.759 121.759 118.898 2.861 RESID 13 (N): HA 4.556 4.556 4.512 0.044 RESID 13 (N): C 178.891 178.891 178.197 0.694 RESID 13 (N): CA 56.390 56.390 56.340 0.050 RESID 13 (N): CB 37.952 37.952 38.180 -0.228 RESID 13 (N): H 9.099 9.099 8.327 0.772 RESID 14 (V): N 120.595 120.595 117.844 2.751 RESID 14 (V): HA 3.815 3.815 3.659 0.156 RESID 14 (V): C 177.122 177.122 177.468 -0.346 RESID 14 (V): CA 66.438 66.438 66.341 0.097 RESID 14 (V): CB 31.745 31.745 31.701 0.044 RESID 14 (V): H 8.982 8.982 7.889 1.093 RESID 15 (F): N 117.585 117.585 122.010 -4.425 RESID 15 (F): HA 3.464 3.464 3.952 -0.488 RESID 15 (F): C 177.288 177.288 177.074 0.214 RESID 15 (F): CA 62.665 62.665 62.399 0.266 RESID 15 (F): CB 39.294 39.294 39.433 -0.139 RESID 15 (F): H 6.989 6.989 8.494 -1.505 RESID 16 (H): N 114.928 114.928 120.046 -5.118 RESID 16 (H): HA 4.792 4.792 4.105 0.687 RESID 16 (H): C 177.242 177.242 177.379 -0.137 RESID 16 (H): CA 58.296 58.296 60.301 -2.005 RESID 16 (H): CB 28.385 28.385 30.366 -1.982 RESID 16 (H): H 7.815 7.815 8.950 -1.135 RESID 17 (A): N 123.335 123.335 121.407 1.928 RESID 17 (A): HA 4.029 4.029 3.888 0.141 RESID 17 (A): C 178.803 178.803 179.647 -0.844 RESID 17 (A): CA 54.061 54.061 54.969 -0.908 RESID 17 (A): CB 17.780 17.780 17.971 -0.191 RESID 17 (A): H 8.109 8.109 8.228 -0.119 RESID 18 (H): N 113.591 113.591 117.096 -3.505 RESID 18 (H): HA 4.378 4.378 4.202 0.176 RESID 18 (H): C 175.536 175.536 178.149 -2.613 RESID 18 (H): CA 57.392 57.392 58.858 -1.466 RESID 18 (H): CB 32.540 32.540 29.328 3.212 RESID 18 (H): H 7.049 7.049 8.105 -1.056 RESID 19 (S): N 113.634 113.634 114.949 -1.315 RESID 19 (S): HA 3.656 3.656 4.270 -0.614 RESID 19 (S): C 176.740 176.740 176.813 -0.073 RESID 19 (S): CA 61.272 61.272 61.078 0.194 RESID 19 (S): CB 61.235 61.235 62.820 -1.585 RESID 19 (S): H 8.465 8.465 7.996 0.469 RESID 20 (G): N 111.629 111.629 109.287 2.342 RESID 20 (G): C 173.486 173.486 174.867 -1.381 RESID 20 (G): CA 45.321 45.321 45.950 -0.629 RESID 20 (G): H 7.756 7.756 7.809 -0.053 RESID 21 (K): N 122.117 122.117 120.146 1.971 RESID 21 (K): HA 3.908 3.908 4.004 -0.096 RESID 21 (K): C 177.124 177.124 176.834 0.290 RESID 21 (K): CA 59.398 59.398 58.117 1.281 RESID 21 (K): CB 32.631 32.631 32.770 -0.139 RESID 21 (K): H 7.206 7.206 7.507 -0.301 RESID 22 (E): N 115.840 115.840 118.165 -2.325 RESID 22 (E): HA 4.656 4.656 4.425 0.231 RESID 22 (E): CA 54.156 54.156 55.319 -1.163 RESID 22 (E): CB 33.103 33.103 32.548 0.555 RESID 22 (E): H 9.370 9.370 7.380 1.990 RESID 23 (G): CA 45.829 45.829 44.850 0.979 RESID 25 (K): HA 4.285 4.285 3.861 0.424 RESID 25 (K): C 176.297 176.297 177.661 -1.364 RESID 25 (K): CA 57.916 57.916 59.000 -1.084 RESID 25 (K): CB 31.257 31.257 32.322 -1.065 RESID 26 (Y): N 119.946 119.946 115.269 4.677 RESID 26 (Y): HA 4.663 4.663 4.329 0.334 RESID 26 (Y): C 173.587 173.587 177.032 -3.445 RESID 26 (Y): CA 56.230 56.230 59.830 -3.600 RESID 26 (Y): CB 37.961 37.961 38.165 -0.204 RESID 26 (Y): H 9.450 9.450 7.999 1.451 RESID 27 (K): N 114.809 114.809 118.053 -3.244 RESID 27 (K): HA 5.106 5.106 4.588 0.518 RESID 27 (K): C 174.574 174.574 175.140 -0.566 RESID 27 (K): CA 54.987 54.987 55.108 -0.120 RESID 27 (K): CB 38.777 38.777 35.019 3.758 RESID 27 (K): H 7.104 7.104 7.317 -0.213 RESID 28 (L): N 125.814 125.814 124.448 1.366 RESID 28 (L): HA 5.162 5.162 4.717 0.445 RESID 28 (L): C 175.852 175.852 175.495 0.357 RESID 28 (L): CA 52.752 52.752 53.805 -1.053 RESID 28 (L): CB 42.998 42.998 44.680 -1.682 RESID 28 (L): H 9.759 9.759 8.694 1.065 RESID 29 (S): N 120.926 120.926 119.444 1.482 RESID 29 (S): HA 4.552 4.552 4.733 -0.181 RESID 29 (S): C 174.361 174.361 175.469 -1.108 RESID 29 (S): CA 56.290 56.290 56.504 -0.214 RESID 29 (S): CB 65.304 65.304 65.168 0.135 RESID 29 (S): H 9.919 9.919 8.190 1.729 RESID 30 (K): N 120.307 120.307 127.426 -7.119 RESID 30 (K): HA 3.838 3.838 3.941 -0.103 RESID 30 (K): C 177.758 177.758 177.993 -0.235 RESID 30 (K): CA 61.317 61.317 60.473 0.844 RESID 30 (K): CB 32.135 32.135 32.415 -0.280 RESID 30 (K): H 8.874 8.874 9.101 -0.227 RESID 31 (K): N 118.292 118.292 118.658 -0.366 RESID 31 (K): HA 3.904 3.904 3.996 -0.092 RESID 31 (K): C 178.651 178.651 178.833 -0.182 RESID 31 (K): CA 59.383 59.383 59.315 0.068 RESID 31 (K): CB 33.096 33.096 32.037 1.059 RESID 31 (K): H 7.940 7.940 7.771 0.169 RESID 32 (E): N 119.337 119.337 119.507 -0.170 RESID 32 (E): HA 3.907 3.907 3.990 -0.083 RESID 32 (E): C 178.422 178.422 178.966 -0.544 RESID 32 (E): CA 58.785 58.785 59.079 -0.294 RESID 32 (E): CB 30.997 30.997 29.497 1.500 RESID 32 (E): H 7.535 7.535 7.728 -0.193 RESID 33 (L): N 119.503 119.503 122.105 -2.602 RESID 33 (L): HA 3.910 3.910 3.969 -0.059 RESID 33 (L): C 177.573 177.573 178.182 -0.609 RESID 33 (L): CA 57.722 57.722 58.465 -0.743 RESID 33 (L): CB 41.534 41.534 41.883 -0.348 RESID 33 (L): H 9.098 9.098 8.242 0.856 RESID 34 (K): N 119.138 119.138 119.041 0.097 RESID 34 (K): HA 3.647 3.647 3.909 -0.262 RESID 34 (K): C 177.325 177.325 179.068 -1.743 RESID 34 (K): CA 60.654 60.654 60.260 0.394 RESID 34 (K): CB 32.005 32.005 32.086 -0.081 RESID 34 (K): H 8.276 8.276 8.666 -0.390 RESID 35 (E): N 117.517 117.517 119.195 -1.678 RESID 35 (E): HA 3.963 3.963 4.080 -0.117 RESID 35 (E): C 178.742 178.742 179.122 -0.380 RESID 35 (E): CA 59.515 59.515 58.645 0.870 RESID 35 (E): CB 29.050 29.050 29.256 -0.206 RESID 35 (E): H 7.757 7.757 7.607 0.150 RESID 36 (L): N 124.513 124.513 121.985 2.528 RESID 36 (L): HA 2.684 2.684 3.662 -0.978 RESID 36 (L): C 178.503 178.503 178.579 -0.076 RESID 36 (L): CA 59.820 59.820 57.997 1.823 RESID 36 (L): CB 41.987 41.987 41.919 0.068 RESID 36 (L): H 8.336 8.336 8.184 0.152 RESID 37 (L): N 118.901 118.901 118.635 0.266 RESID 37 (L): HA 3.725 3.725 4.022 -0.297 RESID 37 (L): C 178.529 178.529 179.624 -1.095 RESID 37 (L): CA 58.365 58.365 58.017 0.348 RESID 37 (L): CB 41.793 41.793 40.884 0.909 RESID 37 (L): H 8.696 8.696 8.351 0.345 RESID 38 (Q): N 114.582 114.582 117.707 -3.125 RESID 38 (Q): HA 3.959 3.959 4.228 -0.269 RESID 38 (Q): C 177.534 177.534 177.971 -0.437 RESID 38 (Q): CA 58.597 58.597 58.852 -0.255 RESID 38 (Q): CB 29.202 29.202 28.838 0.364 RESID 38 (Q): H 8.535 8.535 8.305 0.230 RESID 39 (T): N 110.032 110.032 113.628 -3.596 RESID 39 (T): HA 4.241 4.241 4.002 0.239 RESID 39 (T): C 176.324 176.324 176.034 0.290 RESID 39 (T): CA 64.792 64.792 65.247 -0.455 RESID 39 (T): CB 70.020 70.020 68.902 1.118 RESID 39 (T): H 7.874 7.874 7.962 -0.088 RESID 40 (E): N 117.312 117.312 119.278 -1.966 RESID 40 (E): HA 4.761 4.761 4.261 0.500 RESID 40 (E): C 177.746 177.746 176.723 1.023 RESID 40 (E): CA 56.382 56.382 57.724 -1.342 RESID 40 (E): CB 31.675 31.675 30.428 1.247 RESID 40 (E): H 8.453 8.453 7.963 0.490 RESID 41 (L): N 121.084 121.084 121.361 -0.277 RESID 41 (L): HA 5.012 5.012 4.592 0.420 RESID 41 (L): C 176.802 176.802 177.276 -0.474 RESID 41 (L): CA 52.675 52.675 53.495 -0.820 RESID 41 (L): CB 43.709 43.709 43.751 -0.042 RESID 41 (L): H 7.676 7.676 7.908 -0.232 RESID 42 (S): N 116.572 116.572 123.716 -7.144 RESID 42 (S): HA 4.042 4.042 4.225 -0.183 RESID 42 (S): CA 61.686 61.686 60.913 0.773 RESID 42 (S): CB 62.736 62.736 62.698 0.038 RESID 42 (S): H 8.259 8.259 8.953 -0.694 RESID 43 (G): N 111.411 111.411 109.819 1.592 RESID 43 (G): C 175.539 175.539 175.650 -0.111 RESID 43 (G): CA 46.183 46.183 46.442 -0.259 RESID 43 (G): H 8.856 8.856 8.657 0.199 RESID 44 (F): N 122.411 122.411 123.148 -0.737 RESID 44 (F): HA 4.346 4.346 4.091 0.255 RESID 44 (F): C 176.886 176.886 176.698 0.188 RESID 44 (F): CA 59.861 59.861 60.694 -0.834 RESID 44 (F): CB 39.639 39.639 39.275 0.364 RESID 44 (F): H 7.966 7.966 7.813 0.153 RESID 45 (L): N 119.373 119.373 118.128 1.245 RESID 45 (L): HA 3.911 3.911 3.985 -0.074 RESID 45 (L): C 178.141 178.141 177.543 0.598 RESID 45 (L): CA 56.394 56.394 57.539 -1.145 RESID 45 (L): CB 41.920 41.920 41.913 0.007 RESID 45 (L): H 8.175 8.175 8.193 -0.018 RESID 46 (D): N 119.841 119.841 117.080 2.761 RESID 46 (D): HA 4.365 4.365 4.715 -0.350 RESID 46 (D): C 176.755 176.755 176.867 -0.112 RESID 46 (D): CA 55.543 55.543 54.520 1.023 RESID 46 (D): CB 40.858 40.858 41.317 -0.459 RESID 46 (D): H 8.305 8.305 7.756 0.549 RESID 47 (A): N 120.823 120.823 122.224 -1.401 RESID 47 (A): HA 4.143 4.143 4.008 0.135 RESID 47 (A): C 177.771 177.771 178.068 -0.297 RESID 47 (A): CA 52.886 52.886 53.986 -1.101 RESID 47 (A): CB 18.707 18.707 18.754 -0.047 RESID 47 (A): H 7.569 7.569 7.931 -0.362 RESID 48 (Q): N 116.276 116.276 117.792 -1.516 RESID 48 (Q): HA 4.114 4.114 3.639 0.474 RESID 48 (Q): CA 55.241 55.241 58.638 -3.397 RESID 48 (Q): CB 28.419 28.419 27.508 0.911 RESID 48 (Q): H 7.630 7.630 8.098 -0.468 RESID 49 (K): HA 4.110 4.110 3.992 0.118 RESID 49 (K): C 176.043 176.043 178.585 -2.542 RESID 49 (K): CA 56.708 56.708 59.189 -2.481 RESID 49 (K): CB 32.161 32.161 31.202 0.959 RESID 50 (D): N 118.661 118.661 120.523 -1.862 RESID 50 (D): HA 4.612 4.612 4.373 0.239 RESID 50 (D): C 176.379 176.379 178.793 -2.414 RESID 50 (D): CA 53.995 53.995 56.740 -2.745 RESID 50 (D): CB 41.931 41.931 39.770 2.162 RESID 50 (D): H 8.000 8.000 7.769 0.231 RESID 51 (V): N 121.056 121.056 117.148 3.908 RESID 51 (V): HA 3.958 3.958 3.686 0.272 RESID 51 (V): C 176.124 176.124 177.766 -1.642 RESID 51 (V): CA 63.570 63.570 65.906 -2.336 RESID 51 (V): CB 32.255 32.255 30.926 1.329 RESID 51 (V): H 8.241 8.241 8.048 0.193 RESID 52 (D): N 121.216 121.216 121.070 0.146 RESID 52 (D): HA 4.754 4.754 4.354 0.401 RESID 52 (D): C 176.362 176.362 177.902 -1.540 RESID 52 (D): CA 53.842 53.842 56.734 -2.892 RESID 52 (D): CB 40.388 40.388 39.277 1.111 RESID 52 (D): H 8.436 8.436 8.291 0.145 RESID 53 (A): N 123.401 123.401 121.717 1.684 RESID 53 (A): HA 3.924 3.924 4.063 -0.139 RESID 53 (A): C 179.199 179.199 179.405 -0.206 RESID 53 (A): CA 55.207 55.207 54.699 0.508 RESID 53 (A): CB 19.297 19.297 18.199 1.098 RESID 53 (A): H 7.781 7.781 7.870 -0.089 RESID 54 (V): N 116.110 116.110 118.973 -2.863 RESID 54 (V): HA 3.449 3.449 3.558 -0.109 RESID 54 (V): C 176.334 176.334 177.839 -1.505 RESID 54 (V): CA 66.250 66.250 66.664 -0.414 RESID 54 (V): CB 30.937 30.937 31.272 -0.335 RESID 54 (V): H 8.306 8.306 7.893 0.413 RESID 55 (D): N 120.466 120.466 119.530 0.936 RESID 55 (D): HA 4.153 4.153 4.397 -0.244 RESID 55 (D): C 178.319 178.319 178.872 -0.553 RESID 55 (D): CA 57.583 57.583 57.208 0.375 RESID 55 (D): CB 40.838 40.838 40.181 0.657 RESID 55 (D): H 7.689 7.689 8.140 -0.451 RESID 56 (K): N 119.074 119.074 119.377 -0.303 RESID 56 (K): HA 3.966 3.966 4.073 -0.107 RESID 56 (K): C 178.703 178.703 179.302 -0.599 RESID 56 (K): CA 58.769 58.769 59.247 -0.478 RESID 56 (K): CB 32.441 32.441 32.715 -0.274 RESID 56 (K): H 7.645 7.645 7.321 0.324 RESID 57 (V): N 119.756 119.756 116.409 3.347 RESID 57 (V): HA 3.719 3.719 3.897 -0.178 RESID 57 (V): C 177.546 177.546 177.587 -0.041 RESID 57 (V): CA 65.891 65.891 65.204 0.687 RESID 57 (V): CB 31.639 31.639 31.902 -0.263 RESID 57 (V): H 7.933 7.933 8.280 -0.347 RESID 58 (M): N 118.541 118.541 119.861 -1.320 RESID 58 (M): HA 3.928 3.928 4.061 -0.133 RESID 58 (M): C 176.937 176.937 178.473 -1.536 RESID 58 (M): CA 58.527 58.527 57.703 0.824 RESID 58 (M): CB 31.330 31.330 30.939 0.392 RESID 58 (M): H 8.443 8.443 7.800 0.643 RESID 59 (K): N 116.084 116.084 119.289 -3.205 RESID 59 (K): HA 3.915 3.915 3.939 -0.024 RESID 59 (K): C 178.797 178.797 177.993 0.804 RESID 59 (K): CA 58.934 58.934 59.672 -0.738 RESID 59 (K): CB 32.476 32.476 32.320 0.156 RESID 59 (K): H 7.639 7.639 7.585 0.054 RESID 60 (E): N 117.190 117.190 118.175 -0.985 RESID 60 (E): HA 4.029 4.029 4.112 -0.083 RESID 60 (E): C 178.130 178.130 178.788 -0.658 RESID 60 (E): CA 58.244 58.244 58.544 -0.300 RESID 60 (E): CB 29.912 29.912 29.856 0.056 RESID 60 (E): H 7.615 7.615 7.510 0.105 RESID 61 (L): N 116.051 116.051 116.733 -0.682 RESID 61 (L): HA 4.348 4.348 4.108 0.240 RESID 61 (L): C 178.840 178.840 177.531 1.309 RESID 61 (L): CA 55.238 55.238 56.732 -1.494 RESID 61 (L): CB 44.032 44.032 42.460 1.572 RESID 61 (L): H 8.051 8.051 8.005 0.046 RESID 62 (D): N 116.893 116.893 117.947 -1.054 RESID 62 (D): HA 4.687 4.687 4.827 -0.140 RESID 62 (D): C 176.520 176.520 176.304 0.216 RESID 62 (D): CA 53.378 53.378 53.199 0.179 RESID 62 (D): CB 38.836 38.836 41.298 -2.462 RESID 62 (D): H 8.037 8.037 7.993 0.044 RESID 63 (E): N 129.208 129.208 125.204 4.004 RESID 63 (E): HA 4.035 4.035 4.046 -0.011 RESID 63 (E): C 177.453 177.453 177.906 -0.453 RESID 63 (E): CA 58.563 58.563 58.556 0.007 RESID 63 (E): CB 30.373 30.373 29.840 0.533 RESID 63 (E): H 8.367 8.367 8.462 -0.095 RESID 64 (N): N 112.618 112.618 118.577 -5.959 RESID 64 (N): HA 4.728 4.728 4.548 0.180 RESID 64 (N): C 176.408 176.408 176.285 0.123 RESID 64 (N): CA 51.871 51.871 54.756 -2.885 RESID 64 (N): CB 37.189 37.189 38.675 -1.486 RESID 64 (N): H 8.003 8.003 8.012 -0.009 RESID 65 (G): N 109.111 109.111 105.895 3.216 RESID 65 (G): C 174.875 174.875 174.791 0.084 RESID 65 (G): CA 47.387 47.387 45.557 1.830 RESID 65 (G): H 7.559 7.559 8.687 -1.128 RESID 66 (D): N 119.196 119.196 119.779 -0.583 RESID 66 (D): HA 4.530 4.530 4.417 0.113 RESID 66 (D): C 177.275 177.275 177.770 -0.495 RESID 66 (D): CA 53.200 53.200 54.460 -1.260 RESID 66 (D): CB 40.371 40.371 40.704 -0.333 RESID 66 (D): H 8.130 8.130 7.650 0.480 RESID 67 (G): N 113.254 113.254 108.841 4.413 RESID 67 (G): C 172.520 172.520 173.546 -1.026 RESID 67 (G): CA 45.550 45.550 45.021 0.529 RESID 67 (G): H 10.301 10.301 8.719 1.582 RESID 68 (E): N 117.002 117.002 119.451 -2.449 RESID 68 (E): HA 4.805 4.805 4.710 0.095 RESID 68 (E): C 175.151 175.151 175.412 -0.261 RESID 68 (E): CA 54.428 54.428 55.010 -0.582 RESID 68 (E): CB 36.146 36.146 32.946 3.200 RESID 68 (E): H 7.739 7.739 8.651 -0.912 RESID 69 (V): N 125.146 125.146 116.922 8.224 RESID 69 (V): HA 5.235 5.235 4.866 0.369 RESID 69 (V): C 175.901 175.901 174.552 1.349 RESID 69 (V): CA 61.072 61.072 59.751 1.321 RESID 69 (V): H 9.408 9.408 7.941 1.467 RESID 70 (D): N 129.208 129.208 122.370 6.838 RESID 70 (D): HA 5.146 5.146 5.146 -0.000 RESID 70 (D): C 174.952 174.952 176.926 -1.974 RESID 70 (D): CA 52.410 52.410 52.698 -0.288 RESID 70 (D): CB 41.555 41.555 43.641 -2.086 RESID 70 (D): H 9.119 9.119 8.474 0.645 RESID 71 (F): N 118.382 118.382 122.673 -4.291 RESID 71 (F): HA 2.903 2.903 3.635 -0.732 RESID 71 (F): C 176.522 176.522 177.024 -0.502 RESID 71 (F): CA 63.578 63.578 62.761 0.817 RESID 71 (F): CB 39.374 39.374 39.578 -0.204 RESID 71 (F): H 8.963 8.963 9.064 -0.101 RESID 72 (Q): N 116.673 116.673 117.862 -1.189 RESID 72 (Q): HA 3.692 3.692 3.977 -0.285 RESID 72 (Q): C 178.083 178.083 178.279 -0.196 RESID 72 (Q): CA 59.574 59.574 59.704 -0.130 RESID 72 (Q): CB 28.265 28.265 28.109 0.156 RESID 72 (Q): H 8.037 8.037 8.924 -0.887 RESID 73 (E): N 120.169 120.169 119.665 0.504 RESID 73 (E): HA 4.093 4.093 4.014 0.079 RESID 73 (E): C 178.561 178.561 178.798 -0.237 RESID 73 (E): CA 58.482 58.482 59.050 -0.568 RESID 73 (E): CB 30.260 30.260 29.639 0.621 RESID 73 (E): H 8.309 8.309 7.685 0.624 RESID 74 (Y): N 121.466 121.466 122.005 -0.539 RESID 74 (Y): HA 4.101 4.101 4.046 0.055 RESID 74 (Y): C 176.482 176.482 177.342 -0.860 RESID 74 (Y): CA 59.609 59.609 61.663 -2.054 RESID 74 (Y): CB 37.748 37.748 38.501 -0.753 RESID 74 (Y): H 8.343 8.343 8.446 -0.103 RESID 75 (V): N 120.342 120.342 118.508 1.834 RESID 75 (V): HA 2.901 2.901 3.374 -0.473 RESID 75 (V): C 176.555 176.555 177.519 -0.964 RESID 75 (V): CA 66.186 66.186 65.953 0.233 RESID 75 (V): CB 30.737 30.737 31.566 -0.829 RESID 75 (V): H 8.091 8.091 8.000 0.091 RESID 76 (V): N 120.251 120.251 117.128 3.123 RESID 76 (V): HA 3.426 3.426 3.683 -0.257 RESID 76 (V): C 178.699 178.699 177.319 1.380 RESID 76 (V): CA 66.793 66.793 65.659 1.134 RESID 76 (V): CB 31.213 31.213 30.949 0.264 RESID 76 (V): H 7.112 7.112 7.237 -0.125 RESID 77 (L): N 120.890 120.890 121.480 -0.590 RESID 77 (L): HA 4.025 4.025 3.930 0.095 RESID 77 (L): C 177.341 177.341 178.820 -1.479 RESID 77 (L): CA 57.770 57.770 57.813 -0.043 RESID 77 (L): CB 40.531 40.531 41.815 -1.284 RESID 77 (L): H 6.855 6.855 7.828 -0.973 RESID 78 (V): N 116.928 116.928 115.376 1.552 RESID 78 (V): HA 3.133 3.133 3.634 -0.501 RESID 78 (V): C 179.122 179.122 177.439 1.683 RESID 78 (V): CA 66.706 66.706 64.788 1.918 RESID 78 (V): CB 31.498 31.498 30.053 1.444 RESID 78 (V): H 7.537 7.537 7.887 -0.350 RESID 79 (A): N 124.419 124.419 123.792 0.627 RESID 79 (A): HA 3.675 3.675 3.980 -0.305 RESID 79 (A): C 178.181 178.181 179.114 -0.933 RESID 79 (A): CA 55.995 55.995 54.882 1.113 RESID 79 (A): CB 17.776 17.776 18.031 -0.255 RESID 79 (A): H 8.957 8.957 7.454 1.503 RESID 80 (A): N 120.115 120.115 120.817 -0.702 RESID 80 (A): HA 4.043 4.043 4.042 0.001 RESID 80 (A): C 181.807 181.807 179.735 2.072 RESID 80 (A): CA 55.227 55.227 54.781 0.446 RESID 80 (A): CB 17.980 17.980 18.240 -0.260 RESID 80 (A): H 7.741 7.741 7.576 0.165 RESID 81 (L): N 119.224 119.224 117.593 1.631 RESID 81 (L): HA 4.027 4.027 3.955 0.072 RESID 81 (L): C 179.136 179.136 179.731 -0.595 RESID 81 (L): CA 57.433 57.433 57.273 0.160 RESID 81 (L): CB 41.522 41.522 41.498 0.024 RESID 81 (L): H 8.560 8.560 7.509 1.051 RESID 82 (T): N 120.053 120.053 115.770 4.283 RESID 82 (T): HA 3.872 3.872 3.924 -0.052 RESID 82 (T): C 176.529 176.529 176.465 0.064 RESID 82 (T): CA 68.249 68.249 67.010 1.239 RESID 82 (T): CB 67.693 67.693 68.394 -0.701 RESID 82 (T): H 8.469 8.469 8.239 0.230 RESID 83 (V): N 122.690 122.690 120.601 2.089 RESID 83 (V): HA 3.705 3.705 3.690 0.015 RESID 83 (V): C 177.733 177.733 177.204 0.529 RESID 83 (V): CA 67.323 67.323 65.702 1.621 RESID 83 (V): CB 31.789 31.789 31.381 0.408 RESID 83 (V): H 8.166 8.166 7.420 0.746 RESID 84 (A): N 121.367 121.367 121.697 -0.330 RESID 84 (A): HA 4.136 4.136 4.093 0.043 RESID 84 (A): C 180.067 180.067 179.367 0.700 RESID 84 (A): CA 55.212 55.212 55.115 0.097 RESID 84 (A): CB 17.784 17.784 18.228 -0.444 RESID 84 (A): H 7.801 7.801 7.888 -0.087 RESID 85 (M): N 119.810 119.810 118.449 1.361 RESID 85 (M): HA 4.014 4.014 4.163 -0.149 RESID 85 (M): C 177.664 177.664 177.776 -0.112 RESID 85 (M): CA 58.977 58.977 58.664 0.313 RESID 85 (M): CB 33.632 33.632 32.211 1.421 RESID 85 (M): H 8.339 8.339 7.845 0.494 RESID 86 (N): N 119.167 119.167 117.142 2.025 RESID 86 (N): HA 4.184 4.184 4.443 -0.259 RESID 86 (N): C 176.387 176.387 177.875 -1.488 RESID 86 (N): CA 57.472 57.472 56.570 0.902 RESID 86 (N): CB 39.739 39.739 37.966 1.773 RESID 86 (N): H 8.371 8.371 7.825 0.546 RESID 87 (N): N 116.751 116.751 118.592 -1.841 RESID 87 (N): HA 4.402 4.402 4.550 -0.148 RESID 87 (N): C 176.573 176.573 177.832 -1.259 RESID 87 (N): CA 55.092 55.092 56.141 -1.049 RESID 87 (N): CB 37.756 37.756 38.692 -0.936 RESID 87 (N): H 8.117 8.117 7.716 0.401 RESID 88 (F): N 119.016 119.016 121.086 -2.070 RESID 88 (F): HA 4.287 4.287 4.209 0.078 RESID 88 (F): C 176.952 176.952 177.624 -0.672 RESID 88 (F): CA 59.797 59.797 61.366 -1.569 RESID 88 (F): CB 38.996 38.996 39.237 -0.241 RESID 88 (F): H 7.894 7.894 8.354 -0.460 RESID 89 (F): N 117.551 117.551 120.561 -3.010 RESID 89 (F): HA 4.202 4.202 4.178 0.024 RESID 89 (F): C 176.774 176.774 177.599 -0.825 RESID 89 (F): CA 59.363 59.363 61.832 -2.469 RESID 89 (F): CB 39.596 39.596 39.139 0.457 RESID 89 (F): H 7.992 7.992 9.130 -1.138 RESID 90 (W): N 118.708 118.708 120.311 -1.603 RESID 90 (W): HA 4.508 4.508 4.219 0.289 RESID 90 (W): C 176.595 176.595 178.026 -1.431 RESID 90 (W): CA 57.796 57.796 60.121 -2.325 RESID 90 (W): CB 29.647 29.647 29.447 0.200 RESID 90 (W): H 7.940 7.940 7.744 0.196 RESID 91 (E): N 120.380 120.380 118.533 1.847 RESID 91 (E): HA 4.160 4.160 3.763 0.397 RESID 91 (E): CA 57.098 57.098 58.568 -1.470 RESID 91 (E): CB 29.881 29.881 28.531 1.350 RESID 91 (E): H 7.866 7.866 7.805 0.061 RESID 92 (N): HA 4.664 4.664 4.196 0.468 RESID 92 (N): C 173.973 173.973 175.460 -1.487 RESID 92 (N): CA 53.122 53.122 54.453 -1.331 RESID 92 (N): CB 39.144 39.144 38.414 0.730 N HA C CA CB H RESID 3 (E): 0.577 0.095 0.272 1.008 -0.026 0.601 RESID 4 (L): -1.435 -0.042 -0.157 0.162 1.069 0.882 RESID 5 (E): 1.189 0.047 0.417 0.098 0.048 -0.285 RESID 6 (T): 0.072 -0.050 -0.308 -0.113 -0.030 0.290 RESID 7 (A): 1.855 0.018 ----- 0.941 -0.235 -0.235 RESID 8 (M): -1.032 -0.296 ----- 2.040 1.543 -0.022 RESID 9 (E): -0.800 -0.099 0.598 0.012 0.378 0.207 RESID 10 (T): 1.520 -0.007 -0.828 0.792 0.642 0.904 RESID 11 (L): -1.366 -0.201 1.973 1.032 0.357 0.255 RESID 12 (I): -0.720 0.149 -0.272 -0.056 1.927 0.180 RESID 13 (N): 2.861 0.044 0.694 0.050 -0.228 0.772 RESID 14 (V): 2.751 0.156 -0.346 0.097 0.044 1.093 RESID 15 (F): -4.425 -0.488 0.214 0.266 -0.139 -1.505 RESID 16 (H): -5.118 0.687 -0.137 -2.005 -1.982 -1.135 RESID 17 (A): 1.928 0.141 -0.844 -0.908 -0.191 -0.119 RESID 18 (H): -3.505 0.176 -2.613 -1.466 3.212 -1.056 RESID 19 (S): -1.315 -0.614 -0.073 0.194 -1.585 0.469 RESID 20 (G): 2.342 ----- -1.381 -0.629 ----- -0.053 RESID 21 (K): 1.971 -0.096 0.290 1.281 -0.139 -0.301 RESID 22 (E): -2.325 0.231 ----- -1.163 0.555 1.990 RESID 23 (G): ----- ----- ----- 0.979 ----- ----- RESID 25 (K): ----- 0.424 -1.364 -1.084 -1.065 ----- RESID 26 (Y): 4.677 0.334 -3.445 -3.600 -0.204 1.451 RESID 27 (K): -3.244 0.518 -0.566 -0.120 3.758 -0.213 RESID 28 (L): 1.366 0.445 0.357 -1.053 -1.682 1.065 RESID 29 (S): 1.482 -0.181 -1.108 -0.214 0.135 1.729 RESID 30 (K): -7.119 -0.103 -0.235 0.844 -0.280 -0.227 RESID 31 (K): -0.366 -0.092 -0.182 0.068 1.059 0.169 RESID 32 (E): -0.170 -0.083 -0.544 -0.294 1.500 -0.193 RESID 33 (L): -2.602 -0.059 -0.609 -0.743 -0.348 0.856 RESID 34 (K): 0.097 -0.262 -1.743 0.394 -0.081 -0.390 RESID 35 (E): -1.678 -0.117 -0.380 0.870 -0.206 0.150 RESID 36 (L): 2.528 -0.978 -0.076 1.823 0.068 0.152 RESID 37 (L): 0.266 -0.297 -1.095 0.348 0.909 0.345 RESID 38 (Q): -3.125 -0.269 -0.437 -0.255 0.364 0.230 RESID 39 (T): -3.596 0.239 0.290 -0.455 1.118 -0.088 RESID 40 (E): -1.966 0.500 1.023 -1.342 1.247 0.490 RESID 41 (L): -0.277 0.420 -0.474 -0.820 -0.042 -0.232 RESID 42 (S): -7.144 -0.183 ----- 0.773 0.038 -0.694 RESID 43 (G): 1.592 ----- -0.111 -0.259 ----- 0.199 RESID 44 (F): -0.737 0.255 0.188 -0.834 0.364 0.153 RESID 45 (L): 1.245 -0.074 0.598 -1.145 0.007 -0.018 RESID 46 (D): 2.761 -0.350 -0.112 1.023 -0.459 0.549 RESID 47 (A): -1.401 0.135 -0.297 -1.101 -0.047 -0.362 RESID 48 (Q): -1.516 0.474 ----- -3.397 0.911 -0.468 RESID 49 (K): ----- 0.118 -2.542 -2.481 0.959 ----- RESID 50 (D): -1.862 0.239 -2.414 -2.745 2.162 0.231 RESID 51 (V): 3.908 0.272 -1.642 -2.336 1.329 0.193 RESID 52 (D): 0.146 0.401 -1.540 -2.892 1.111 0.145 RESID 53 (A): 1.684 -0.139 -0.206 0.508 1.098 -0.089 RESID 54 (V): -2.863 -0.109 -1.505 -0.414 -0.335 0.413 RESID 55 (D): 0.936 -0.244 -0.553 0.375 0.657 -0.451 RESID 56 (K): -0.303 -0.107 -0.599 -0.478 -0.274 0.324 RESID 57 (V): 3.347 -0.178 -0.041 0.687 -0.263 -0.347 RESID 58 (M): -1.320 -0.133 -1.536 0.824 0.392 0.643 RESID 59 (K): -3.205 -0.024 0.804 -0.738 0.156 0.054 RESID 60 (E): -0.985 -0.083 -0.658 -0.300 0.056 0.105 RESID 61 (L): -0.682 0.240 1.309 -1.494 1.572 0.046 RESID 62 (D): -1.054 -0.140 0.216 0.179 -2.462 0.044 RESID 63 (E): 4.004 -0.011 -0.453 0.007 0.533 -0.095 RESID 64 (N): -5.959 0.180 0.123 -2.885 -1.486 -0.009 RESID 65 (G): 3.216 ----- 0.084 1.830 ----- -1.128 RESID 66 (D): -0.583 0.113 -0.495 -1.260 -0.333 0.480 RESID 67 (G): 4.413 ----- -1.026 0.529 ----- 1.582 RESID 68 (E): -2.449 0.095 -0.261 -0.582 3.200 -0.912 RESID 69 (V): 8.224 0.369 1.349 1.321 ----- 1.467 RESID 70 (D): 6.838 -0.000 -1.974 -0.288 -2.086 0.645 RESID 71 (F): -4.291 -0.732 -0.502 0.817 -0.204 -0.101 RESID 72 (Q): -1.189 -0.285 -0.196 -0.130 0.156 -0.887 RESID 73 (E): 0.504 0.079 -0.237 -0.568 0.621 0.624 RESID 74 (Y): -0.539 0.055 -0.860 -2.054 -0.753 -0.103 RESID 75 (V): 1.834 -0.473 -0.964 0.233 -0.829 0.091 RESID 76 (V): 3.123 -0.257 1.380 1.134 0.264 -0.125 RESID 77 (L): -0.590 0.095 -1.479 -0.043 -1.284 -0.973 RESID 78 (V): 1.552 -0.501 1.683 1.918 1.444 -0.350 RESID 79 (A): 0.627 -0.305 -0.933 1.113 -0.255 1.503 RESID 80 (A): -0.702 0.001 2.072 0.446 -0.260 0.165 RESID 81 (L): 1.631 0.072 -0.595 0.160 0.024 1.051 RESID 82 (T): 4.283 -0.052 0.064 1.239 -0.701 0.230 RESID 83 (V): 2.089 0.015 0.529 1.621 0.408 0.746 RESID 84 (A): -0.330 0.043 0.700 0.097 -0.444 -0.087 RESID 85 (M): 1.361 -0.149 -0.112 0.313 1.421 0.494 RESID 86 (N): 2.025 -0.259 -1.488 0.902 1.773 0.546 RESID 87 (N): -1.841 -0.148 -1.259 -1.049 -0.936 0.401 RESID 88 (F): -2.070 0.078 -0.672 -1.569 -0.241 -0.460 RESID 89 (F): -3.010 0.024 -0.825 -2.469 0.457 -1.138 RESID 90 (W): -1.603 0.289 -1.431 -2.325 0.200 0.196 RESID 91 (E): 1.847 0.397 ----- -1.470 1.350 0.061 RESID 92 (N): ----- 0.468 -1.487 -1.331 0.730 ----- DATA CS_STAT_INFO N RMS: 2.776 ppm Count: 85 Average Difference: 0.044 +/- 2.792 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 95 Average Difference: -0.030 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 1.073 ppm Count: 83 Average Difference: 0.401 +/- 1.001 ppm DATA CS_STAT_INFO CA RMS: 1.262 ppm Count: 90 Average Difference: 0.264 +/- 1.241 ppm DATA CS_STAT_INFO CB RMS: 1.112 ppm Count: 84 Average Difference: -0.261 +/- 1.088 ppm DATA CS_STAT_INFO HN RMS: 0.679 ppm Count: 85 Average Difference: -0.151 +/- 0.666 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.730 4.730 4.808 -0.078 RESID 2 (S): C 175.229 175.229 175.503 -0.274 RESID 2 (S): CA 57.378 57.378 57.611 -0.233 RESID 2 (S): CB 65.034 65.034 65.117 -0.083 RESID 3 (E): N 123.610 123.610 124.940 -1.330 RESID 3 (E): HA 4.117 4.117 4.038 0.079 RESID 3 (E): C 179.399 179.399 178.799 0.600 RESID 3 (E): CA 60.354 60.354 59.355 0.999 RESID 3 (E): CB 29.500 29.500 29.485 0.015 RESID 3 (E): H 9.471 9.471 9.043 0.428 RESID 4 (L): N 119.878 119.878 121.285 -1.407 RESID 4 (L): HA 4.086 4.086 4.129 -0.043 RESID 4 (L): C 178.328 178.328 178.499 -0.171 RESID 4 (L): CA 58.080 58.080 57.900 0.180 RESID 4 (L): CB 42.693 42.693 41.649 1.044 RESID 4 (L): H 8.801 8.801 7.919 0.882 RESID 5 (E): N 118.960 118.960 117.830 1.130 RESID 5 (E): HA 3.996 3.996 3.954 0.042 RESID 5 (E): C 179.039 179.039 178.647 0.392 RESID 5 (E): CA 60.008 60.008 59.903 0.105 RESID 5 (E): CB 29.486 29.486 29.458 0.028 RESID 5 (E): H 8.285 8.285 8.562 -0.277 RESID 6 (T): N 116.120 116.120 116.014 0.106 RESID 6 (T): HA 3.998 3.998 4.055 -0.057 RESID 6 (T): C 176.342 176.342 176.668 -0.326 RESID 6 (T): CA 66.497 66.497 66.644 -0.147 RESID 6 (T): CB 68.598 68.598 68.668 -0.070 RESID 6 (T): H 8.361 8.361 8.085 0.276 RESID 7 (A): N 126.233 126.233 124.390 1.843 RESID 7 (A): HA 4.199 4.199 4.192 0.007 RESID 7 (A): CA 55.685 55.685 54.717 0.968 RESID 7 (A): CB 18.083 18.083 18.329 -0.246 RESID 7 (A): H 8.093 8.093 8.308 -0.215 RESID 8 (M): N 117.521 117.521 118.542 -1.021 RESID 8 (M): HA 3.819 3.819 4.112 -0.293 RESID 8 (M): CA 60.880 60.880 58.830 2.050 RESID 8 (M): CB 34.270 34.270 32.721 1.549 RESID 8 (M): H 8.260 8.260 8.278 -0.018 RESID 9 (E): N 117.889 117.889 118.831 -0.942 RESID 9 (E): HA 3.911 3.911 4.035 -0.124 RESID 9 (E): C 178.952 178.952 178.509 0.443 RESID 9 (E): CA 59.875 59.875 59.676 0.199 RESID 9 (E): CB 29.650 29.650 29.192 0.458 RESID 9 (E): H 8.277 8.277 8.127 0.150 RESID 10 (T): N 118.101 118.101 116.724 1.377 RESID 10 (T): HA 4.074 4.074 4.102 -0.028 RESID 10 (T): C 175.547 175.547 176.612 -1.065 RESID 10 (T): CA 67.390 67.390 66.593 0.797 RESID 10 (T): CB 68.717 68.717 68.376 0.341 RESID 10 (T): H 8.386 8.386 7.429 0.957 RESID 11 (L): N 119.752 119.752 121.156 -1.404 RESID 11 (L): HA 3.942 3.942 4.171 -0.229 RESID 11 (L): C 180.890 180.890 179.183 1.707 RESID 11 (L): CA 59.187 59.187 58.120 1.067 RESID 11 (L): CB 41.810 41.810 41.481 0.329 RESID 11 (L): H 8.133 8.133 7.952 0.181 RESID 12 (I): N 119.545 119.545 119.697 -0.152 RESID 12 (I): HA 3.930 3.930 3.819 0.111 RESID 12 (I): C 177.898 177.898 178.271 -0.373 RESID 12 (I): CA 65.627 65.627 65.613 0.014 RESID 12 (I): CB 39.408 39.408 37.499 1.909 RESID 12 (I): H 7.707 7.707 7.553 0.154 RESID 13 (N): N 121.759 121.759 118.603 3.156 RESID 13 (N): HA 4.556 4.556 4.509 0.047 RESID 13 (N): C 178.891 178.891 177.719 1.172 RESID 13 (N): CA 56.390 56.390 56.730 -0.340 RESID 13 (N): CB 37.952 37.952 38.642 -0.690 RESID 13 (N): H 9.099 9.099 8.497 0.602 RESID 14 (V): N 120.595 120.595 118.084 2.511 RESID 14 (V): HA 3.815 3.815 4.172 -0.357 RESID 14 (V): C 177.122 177.122 178.320 -1.198 RESID 14 (V): CA 66.438 66.438 66.062 0.376 RESID 14 (V): CB 31.745 31.745 30.956 0.789 RESID 14 (V): H 8.982 8.982 7.983 0.999 RESID 15 (F): N 117.585 117.585 123.676 -6.091 RESID 15 (F): HA 3.464 3.464 3.946 -0.482 RESID 15 (F): C 177.288 177.288 176.837 0.451 RESID 15 (F): CA 62.665 62.665 62.794 -0.129 RESID 15 (F): CB 39.294 39.294 39.062 0.232 RESID 15 (F): H 6.989 6.989 8.673 -1.684 RESID 16 (H): N 114.928 114.928 119.905 -4.977 RESID 16 (H): HA 4.792 4.792 4.180 0.612 RESID 16 (H): C 177.242 177.242 177.354 -0.112 RESID 16 (H): CA 58.296 58.296 59.833 -1.537 RESID 16 (H): CB 28.385 28.385 29.898 -1.514 RESID 16 (H): H 7.815 7.815 9.029 -1.214 RESID 17 (A): N 123.335 123.335 121.141 2.194 RESID 17 (A): HA 4.029 4.029 3.795 0.234 RESID 17 (A): C 178.803 178.803 179.466 -0.663 RESID 17 (A): CA 54.061 54.061 55.050 -0.989 RESID 17 (A): CB 17.780 17.780 17.993 -0.213 RESID 17 (A): H 8.109 8.109 8.136 -0.027 RESID 18 (H): N 113.591 113.591 117.259 -3.668 RESID 18 (H): HA 4.378 4.378 4.163 0.215 RESID 18 (H): C 175.536 175.536 177.944 -2.408 RESID 18 (H): CA 57.392 57.392 60.027 -2.635 RESID 18 (H): CB 32.540 32.540 29.408 3.132 RESID 18 (H): H 7.049 7.049 8.204 -1.155 RESID 19 (S): N 113.634 113.634 114.049 -0.415 RESID 19 (S): HA 3.656 3.656 4.112 -0.456 RESID 19 (S): C 176.740 176.740 176.872 -0.132 RESID 19 (S): CA 61.272 61.272 61.143 0.129 RESID 19 (S): CB 61.235 61.235 62.638 -1.403 RESID 19 (S): H 8.465 8.465 7.840 0.625 RESID 20 (G): N 111.629 111.629 109.591 2.038 RESID 20 (G): C 173.486 173.486 175.229 -1.743 RESID 20 (G): CA 45.321 45.321 46.339 -1.018 RESID 20 (G): H 7.756 7.756 7.924 -0.168 RESID 21 (K): N 122.117 122.117 121.320 0.797 RESID 21 (K): HA 3.908 3.908 3.956 -0.048 RESID 21 (K): C 177.124 177.124 177.310 -0.186 RESID 21 (K): CA 59.398 59.398 58.746 0.652 RESID 21 (K): CB 32.631 32.631 32.754 -0.123 RESID 21 (K): H 7.206 7.206 7.720 -0.514 RESID 22 (E): N 115.840 115.840 117.451 -1.611 RESID 22 (E): HA 4.656 4.656 4.445 0.211 RESID 22 (E): CA 54.156 54.156 55.361 -1.204 RESID 22 (E): CB 33.103 33.103 32.870 0.234 RESID 22 (E): H 9.370 9.370 7.573 1.797 RESID 23 (G): CA 45.829 45.829 44.667 1.162 RESID 25 (K): HA 4.285 4.285 3.911 0.374 RESID 25 (K): C 176.297 176.297 179.115 -2.818 RESID 25 (K): CA 57.916 57.916 58.834 -0.917 RESID 25 (K): CB 31.257 31.257 32.000 -0.743 RESID 26 (Y): N 119.946 119.946 117.456 2.490 RESID 26 (Y): HA 4.663 4.663 4.348 0.315 RESID 26 (Y): C 173.587 173.587 176.442 -2.855 RESID 26 (Y): CA 56.230 56.230 59.913 -3.683 RESID 26 (Y): CB 37.961 37.961 38.411 -0.450 RESID 26 (Y): H 9.450 9.450 8.069 1.381 RESID 27 (K): N 114.809 114.809 117.281 -2.472 RESID 27 (K): HA 5.106 5.106 4.588 0.518 RESID 27 (K): C 174.574 174.574 174.917 -0.343 RESID 27 (K): CA 54.987 54.987 55.088 -0.101 RESID 27 (K): CB 38.777 38.777 35.384 3.393 RESID 27 (K): H 7.104 7.104 7.354 -0.250 RESID 28 (L): N 125.814 125.814 123.964 1.850 RESID 28 (L): HA 5.162 5.162 4.651 0.511 RESID 28 (L): C 175.852 175.852 175.646 0.206 RESID 28 (L): CA 52.752 52.752 53.949 -1.197 RESID 28 (L): CB 42.998 42.998 44.317 -1.319 RESID 28 (L): H 9.759 9.759 8.674 1.085 RESID 29 (S): N 120.926 120.926 119.991 0.935 RESID 29 (S): HA 4.552 4.552 4.843 -0.291 RESID 29 (S): C 174.361 174.361 175.099 -0.738 RESID 29 (S): CA 56.290 56.290 56.264 0.026 RESID 29 (S): CB 65.304 65.304 64.949 0.355 RESID 29 (S): H 9.919 9.919 8.396 1.523 RESID 30 (K): N 120.307 120.307 126.287 -5.980 RESID 30 (K): HA 3.838 3.838 3.922 -0.084 RESID 30 (K): C 177.758 177.758 178.254 -0.496 RESID 30 (K): CA 61.317 61.317 60.654 0.663 RESID 30 (K): CB 32.135 32.135 32.409 -0.274 RESID 30 (K): H 8.874 8.874 8.917 -0.043 RESID 31 (K): N 118.292 118.292 118.195 0.097 RESID 31 (K): HA 3.904 3.904 3.999 -0.095 RESID 31 (K): C 178.651 178.651 178.654 -0.003 RESID 31 (K): CA 59.383 59.383 59.776 -0.394 RESID 31 (K): CB 33.096 33.096 32.057 1.039 RESID 31 (K): H 7.940 7.940 8.561 -0.621 RESID 32 (E): N 119.337 119.337 119.374 -0.037 RESID 32 (E): HA 3.907 3.907 4.029 -0.122 RESID 32 (E): C 178.422 178.422 179.117 -0.695 RESID 32 (E): CA 58.785 58.785 58.993 -0.208 RESID 32 (E): CB 30.997 30.997 29.506 1.490 RESID 32 (E): H 7.535 7.535 7.765 -0.230 RESID 33 (L): N 119.503 119.503 121.855 -2.352 RESID 33 (L): HA 3.910 3.910 4.075 -0.165 RESID 33 (L): C 177.573 177.573 178.109 -0.536 RESID 33 (L): CA 57.722 57.722 58.246 -0.524 RESID 33 (L): CB 41.534 41.534 41.994 -0.460 RESID 33 (L): H 9.098 9.098 8.227 0.871 RESID 34 (K): N 119.138 119.138 119.328 -0.190 RESID 34 (K): HA 3.647 3.647 3.882 -0.235 RESID 34 (K): C 177.325 177.325 178.538 -1.213 RESID 34 (K): CA 60.654 60.654 60.224 0.430 RESID 34 (K): CB 32.005 32.005 32.227 -0.222 RESID 34 (K): H 8.276 8.276 8.570 -0.294 RESID 35 (E): N 117.517 117.517 119.920 -2.403 RESID 35 (E): HA 3.963 3.963 4.034 -0.071 RESID 35 (E): C 178.742 178.742 179.045 -0.303 RESID 35 (E): CA 59.515 59.515 59.206 0.309 RESID 35 (E): CB 29.050 29.050 29.612 -0.562 RESID 35 (E): H 7.757 7.757 7.740 0.017 RESID 36 (L): N 124.513 124.513 121.742 2.771 RESID 36 (L): HA 2.684 2.684 3.922 -1.238 RESID 36 (L): C 178.503 178.503 178.463 0.040 RESID 36 (L): CA 59.820 59.820 58.210 1.610 RESID 36 (L): CB 41.987 41.987 41.880 0.107 RESID 36 (L): H 8.336 8.336 8.146 0.190 RESID 37 (L): N 118.901 118.901 118.534 0.367 RESID 37 (L): HA 3.725 3.725 4.011 -0.286 RESID 37 (L): C 178.529 178.529 179.651 -1.122 RESID 37 (L): CA 58.365 58.365 58.057 0.308 RESID 37 (L): CB 41.793 41.793 40.686 1.107 RESID 37 (L): H 8.696 8.696 8.399 0.297 RESID 38 (Q): N 114.582 114.582 118.078 -3.496 RESID 38 (Q): HA 3.959 3.959 4.209 -0.250 RESID 38 (Q): C 177.534 177.534 177.930 -0.396 RESID 38 (Q): CA 58.597 58.597 58.951 -0.354 RESID 38 (Q): CB 29.202 29.202 28.783 0.419 RESID 38 (Q): H 8.535 8.535 8.383 0.152 RESID 39 (T): N 110.032 110.032 113.509 -3.477 RESID 39 (T): HA 4.241 4.241 3.988 0.253 RESID 39 (T): C 176.324 176.324 175.932 0.392 RESID 39 (T): CA 64.792 64.792 65.141 -0.349 RESID 39 (T): CB 70.020 70.020 68.807 1.213 RESID 39 (T): H 7.874 7.874 8.011 -0.137 RESID 40 (E): N 117.312 117.312 119.252 -1.940 RESID 40 (E): HA 4.761 4.761 4.222 0.539 RESID 40 (E): C 177.746 177.746 176.624 1.122 RESID 40 (E): CA 56.382 56.382 57.665 -1.283 RESID 40 (E): CB 31.675 31.675 30.330 1.345 RESID 40 (E): H 8.453 8.453 7.977 0.476 RESID 41 (L): N 121.084 121.084 121.583 -0.499 RESID 41 (L): HA 5.012 5.012 4.547 0.465 RESID 41 (L): C 176.802 176.802 177.399 -0.597 RESID 41 (L): CA 52.675 52.675 53.981 -1.306 RESID 41 (L): CB 43.709 43.709 43.519 0.190 RESID 41 (L): H 7.676 7.676 8.018 -0.342 RESID 42 (S): N 116.572 116.572 123.467 -6.895 RESID 42 (S): HA 4.042 4.042 4.199 -0.157 RESID 42 (S): CA 61.686 61.686 61.082 0.604 RESID 42 (S): CB 62.736 62.736 62.803 -0.067 RESID 42 (S): H 8.259 8.259 8.955 -0.696 RESID 43 (G): N 111.411 111.411 108.724 2.687 RESID 43 (G): C 175.539 175.539 176.442 -0.903 RESID 43 (G): CA 46.183 46.183 46.658 -0.475 RESID 43 (G): H 8.856 8.856 8.584 0.272 RESID 44 (F): N 122.411 122.411 123.586 -1.175 RESID 44 (F): HA 4.346 4.346 4.103 0.243 RESID 44 (F): C 176.886 176.886 177.366 -0.480 RESID 44 (F): CA 59.861 59.861 60.891 -1.030 RESID 44 (F): CB 39.639 39.639 39.237 0.402 RESID 44 (F): H 7.966 7.966 7.928 0.038 RESID 45 (L): N 119.373 119.373 119.941 -0.568 RESID 45 (L): HA 3.911 3.911 3.939 -0.028 RESID 45 (L): C 178.141 178.141 177.496 0.645 RESID 45 (L): CA 56.394 56.394 57.669 -1.275 RESID 45 (L): CB 41.920 41.920 41.920 -0.000 RESID 45 (L): H 8.175 8.175 8.289 -0.114 RESID 46 (D): N 119.841 119.841 116.282 3.559 RESID 46 (D): HA 4.365 4.365 4.567 -0.202 RESID 46 (D): C 176.755 176.755 176.751 0.004 RESID 46 (D): CA 55.543 55.543 53.427 2.116 RESID 46 (D): CB 40.858 40.858 40.212 0.646 RESID 46 (D): H 8.305 8.305 7.764 0.541 RESID 47 (A): N 120.823 120.823 121.419 -0.596 RESID 47 (A): HA 4.143 4.143 3.933 0.210 RESID 47 (A): C 177.771 177.771 177.904 -0.133 RESID 47 (A): CA 52.886 52.886 53.844 -0.958 RESID 47 (A): CB 18.707 18.707 19.010 -0.303 RESID 47 (A): H 7.569 7.569 7.380 0.189 RESID 48 (Q): N 116.276 116.276 115.654 0.622 RESID 48 (Q): HA 4.114 4.114 3.766 0.348 RESID 48 (Q): CA 55.241 55.241 57.675 -2.433 RESID 48 (Q): CB 28.419 28.419 28.147 0.272 RESID 48 (Q): H 7.630 7.630 8.162 -0.532 RESID 49 (K): HA 4.110 4.110 3.992 0.118 RESID 49 (K): C 176.043 176.043 178.358 -2.315 RESID 49 (K): CA 56.708 56.708 59.178 -2.470 RESID 49 (K): CB 32.161 32.161 31.854 0.307 RESID 50 (D): N 118.661 118.661 121.767 -3.106 RESID 50 (D): HA 4.612 4.612 4.366 0.246 RESID 50 (D): C 176.379 176.379 178.662 -2.283 RESID 50 (D): CA 53.995 53.995 56.806 -2.812 RESID 50 (D): CB 41.931 41.931 39.764 2.167 RESID 50 (D): H 8.000 8.000 8.140 -0.140 RESID 51 (V): N 121.056 121.056 120.345 0.711 RESID 51 (V): HA 3.958 3.958 3.659 0.299 RESID 51 (V): C 176.124 176.124 177.327 -1.203 RESID 51 (V): CA 63.570 63.570 65.762 -2.192 RESID 51 (V): CB 32.255 32.255 31.987 0.268 RESID 51 (V): H 8.241 8.241 8.364 -0.123 RESID 52 (D): N 121.216 121.216 120.774 0.442 RESID 52 (D): HA 4.754 4.754 4.313 0.441 RESID 52 (D): C 176.362 176.362 178.287 -1.925 RESID 52 (D): CA 53.842 53.842 57.306 -3.464 RESID 52 (D): CB 40.388 40.388 39.898 0.490 RESID 52 (D): H 8.436 8.436 8.190 0.246 RESID 53 (A): N 123.401 123.401 122.298 1.103 RESID 53 (A): HA 3.924 3.924 4.079 -0.155 RESID 53 (A): C 179.199 179.199 179.417 -0.218 RESID 53 (A): CA 55.207 55.207 54.715 0.492 RESID 53 (A): CB 19.297 19.297 18.302 0.995 RESID 53 (A): H 7.781 7.781 7.971 -0.190 RESID 54 (V): N 116.110 116.110 118.762 -2.652 RESID 54 (V): HA 3.449 3.449 3.576 -0.127 RESID 54 (V): C 176.334 176.334 177.232 -0.898 RESID 54 (V): CA 66.250 66.250 66.402 -0.152 RESID 54 (V): CB 30.937 30.937 31.944 -1.007 RESID 54 (V): H 8.306 8.306 7.967 0.339 RESID 55 (D): N 120.466 120.466 118.813 1.653 RESID 55 (D): HA 4.153 4.153 4.392 -0.239 RESID 55 (D): C 178.319 178.319 178.828 -0.509 RESID 55 (D): CA 57.583 57.583 57.213 0.370 RESID 55 (D): CB 40.838 40.838 40.202 0.636 RESID 55 (D): H 7.689 7.689 8.136 -0.447 RESID 56 (K): N 119.074 119.074 119.177 -0.103 RESID 56 (K): HA 3.966 3.966 4.062 -0.096 RESID 56 (K): C 178.703 178.703 179.253 -0.550 RESID 56 (K): CA 58.769 58.769 59.205 -0.436 RESID 56 (K): CB 32.441 32.441 32.579 -0.138 RESID 56 (K): H 7.645 7.645 7.330 0.315 RESID 57 (V): N 119.756 119.756 117.246 2.510 RESID 57 (V): HA 3.719 3.719 3.936 -0.217 RESID 57 (V): C 177.546 177.546 177.548 -0.002 RESID 57 (V): CA 65.891 65.891 64.665 1.226 RESID 57 (V): CB 31.639 31.639 31.286 0.353 RESID 57 (V): H 7.933 7.933 8.239 -0.306 RESID 58 (M): N 118.541 118.541 119.063 -0.522 RESID 58 (M): HA 3.928 3.928 4.082 -0.154 RESID 58 (M): C 176.937 176.937 178.455 -1.518 RESID 58 (M): CA 58.527 58.527 58.111 0.416 RESID 58 (M): CB 31.330 31.330 31.020 0.310 RESID 58 (M): H 8.443 8.443 7.744 0.699 RESID 59 (K): N 116.084 116.084 118.799 -2.715 RESID 59 (K): HA 3.915 3.915 3.967 -0.052 RESID 59 (K): C 178.797 178.797 178.356 0.441 RESID 59 (K): CA 58.934 58.934 59.398 -0.464 RESID 59 (K): CB 32.476 32.476 32.078 0.398 RESID 59 (K): H 7.639 7.639 7.800 -0.161 RESID 60 (E): N 117.190 117.190 118.535 -1.345 RESID 60 (E): HA 4.029 4.029 4.126 -0.097 RESID 60 (E): C 178.130 178.130 178.609 -0.479 RESID 60 (E): CA 58.244 58.244 58.621 -0.377 RESID 60 (E): CB 29.912 29.912 29.879 0.033 RESID 60 (E): H 7.615 7.615 7.491 0.124 RESID 61 (L): N 116.051 116.051 116.710 -0.659 RESID 61 (L): HA 4.348 4.348 4.102 0.246 RESID 61 (L): C 178.840 178.840 177.607 1.233 RESID 61 (L): CA 55.238 55.238 56.634 -1.396 RESID 61 (L): CB 44.032 44.032 42.350 1.682 RESID 61 (L): H 8.051 8.051 7.931 0.120 RESID 62 (D): N 116.893 116.893 117.974 -1.081 RESID 62 (D): HA 4.687 4.687 4.819 -0.132 RESID 62 (D): C 176.520 176.520 176.417 0.103 RESID 62 (D): CA 53.378 53.378 53.241 0.137 RESID 62 (D): CB 38.836 38.836 41.101 -2.265 RESID 62 (D): H 8.037 8.037 7.977 0.060 RESID 63 (E): N 129.208 129.208 124.752 4.456 RESID 63 (E): HA 4.035 4.035 4.013 0.022 RESID 63 (E): C 177.453 177.453 177.931 -0.478 RESID 63 (E): CA 58.563 58.563 58.380 0.183 RESID 63 (E): CB 30.373 30.373 29.890 0.483 RESID 63 (E): H 8.367 8.367 8.391 -0.024 RESID 64 (N): N 112.618 112.618 118.324 -5.706 RESID 64 (N): HA 4.728 4.728 4.548 0.180 RESID 64 (N): C 176.408 176.408 176.174 0.234 RESID 64 (N): CA 51.871 51.871 54.706 -2.835 RESID 64 (N): CB 37.189 37.189 38.707 -1.518 RESID 64 (N): H 8.003 8.003 8.006 -0.003 RESID 65 (G): N 109.111 109.111 105.418 3.693 RESID 65 (G): C 174.875 174.875 174.426 0.449 RESID 65 (G): CA 47.387 47.387 45.542 1.845 RESID 65 (G): H 7.559 7.559 8.910 -1.351 RESID 66 (D): N 119.196 119.196 119.380 -0.184 RESID 66 (D): HA 4.530 4.530 4.414 0.116 RESID 66 (D): C 177.275 177.275 177.698 -0.423 RESID 66 (D): CA 53.200 53.200 54.382 -1.181 RESID 66 (D): CB 40.371 40.371 40.620 -0.249 RESID 66 (D): H 8.130 8.130 7.761 0.369 RESID 67 (G): N 113.254 113.254 107.956 5.298 RESID 67 (G): C 172.520 172.520 174.073 -1.553 RESID 67 (G): CA 45.550 45.550 44.931 0.619 RESID 67 (G): H 10.301 10.301 8.903 1.398 RESID 68 (E): N 117.002 117.002 120.191 -3.189 RESID 68 (E): HA 4.805 4.805 4.588 0.217 RESID 68 (E): C 175.151 175.151 175.544 -0.393 RESID 68 (E): CA 54.428 54.428 55.152 -0.724 RESID 68 (E): CB 36.146 36.146 32.025 4.121 RESID 68 (E): H 7.739 7.739 8.857 -1.118 RESID 69 (V): N 125.146 125.146 123.714 1.432 RESID 69 (V): HA 5.235 5.235 4.644 0.591 RESID 69 (V): C 175.901 175.901 175.080 0.821 RESID 69 (V): CA 61.072 61.072 61.091 -0.019 RESID 69 (V): H 9.408 9.408 8.291 1.117 RESID 70 (D): N 129.208 129.208 125.264 3.944 RESID 70 (D): HA 5.146 5.146 5.073 0.073 RESID 70 (D): C 174.952 174.952 176.902 -1.950 RESID 70 (D): CA 52.410 52.410 52.803 -0.393 RESID 70 (D): CB 41.555 41.555 43.277 -1.722 RESID 70 (D): H 9.119 9.119 7.984 1.135 RESID 71 (F): N 118.382 118.382 122.708 -4.326 RESID 71 (F): HA 2.903 2.903 3.592 -0.689 RESID 71 (F): C 176.522 176.522 177.257 -0.735 RESID 71 (F): CA 63.578 63.578 62.439 1.139 RESID 71 (F): CB 39.374 39.374 39.255 0.119 RESID 71 (F): H 8.963 8.963 8.849 0.114 RESID 72 (Q): N 116.673 116.673 118.103 -1.430 RESID 72 (Q): HA 3.692 3.692 3.976 -0.284 RESID 72 (Q): C 178.083 178.083 178.211 -0.128 RESID 72 (Q): CA 59.574 59.574 59.789 -0.215 RESID 72 (Q): CB 28.265 28.265 28.078 0.187 RESID 72 (Q): H 8.037 8.037 8.843 -0.806 RESID 73 (E): N 120.169 120.169 119.476 0.693 RESID 73 (E): HA 4.093 4.093 4.020 0.073 RESID 73 (E): C 178.561 178.561 178.855 -0.294 RESID 73 (E): CA 58.482 58.482 59.159 -0.677 RESID 73 (E): CB 30.260 30.260 29.510 0.750 RESID 73 (E): H 8.309 8.309 7.574 0.735 RESID 74 (Y): N 121.466 121.466 121.750 -0.284 RESID 74 (Y): HA 4.101 4.101 4.041 0.060 RESID 74 (Y): C 176.482 176.482 177.363 -0.881 RESID 74 (Y): CA 59.609 59.609 61.613 -2.004 RESID 74 (Y): CB 37.748 37.748 38.495 -0.747 RESID 74 (Y): H 8.343 8.343 8.531 -0.188 RESID 75 (V): N 120.342 120.342 118.732 1.610 RESID 75 (V): HA 2.901 2.901 3.446 -0.545 RESID 75 (V): C 176.555 176.555 177.756 -1.201 RESID 75 (V): CA 66.186 66.186 65.749 0.437 RESID 75 (V): CB 30.737 30.737 31.144 -0.407 RESID 75 (V): H 8.091 8.091 7.876 0.215 RESID 76 (V): N 120.251 120.251 117.469 2.782 RESID 76 (V): HA 3.426 3.426 3.731 -0.305 RESID 76 (V): C 178.699 178.699 177.390 1.309 RESID 76 (V): CA 66.793 66.793 65.683 1.110 RESID 76 (V): CB 31.213 31.213 31.072 0.141 RESID 76 (V): H 7.112 7.112 7.201 -0.089 RESID 77 (L): N 120.890 120.890 120.722 0.168 RESID 77 (L): HA 4.025 4.025 3.966 0.059 RESID 77 (L): C 177.341 177.341 178.550 -1.209 RESID 77 (L): CA 57.770 57.770 57.828 -0.058 RESID 77 (L): CB 40.531 40.531 41.853 -1.322 RESID 77 (L): H 6.855 6.855 7.761 -0.906 RESID 78 (V): N 116.928 116.928 114.910 2.018 RESID 78 (V): HA 3.133 3.133 3.591 -0.458 RESID 78 (V): C 179.122 179.122 177.442 1.680 RESID 78 (V): CA 66.706 66.706 65.391 1.315 RESID 78 (V): CB 31.498 31.498 30.457 1.041 RESID 78 (V): H 7.537 7.537 7.935 -0.398 RESID 79 (A): N 124.419 124.419 123.688 0.731 RESID 79 (A): HA 3.675 3.675 3.959 -0.284 RESID 79 (A): C 178.181 178.181 179.076 -0.895 RESID 79 (A): CA 55.995 55.995 54.866 1.129 RESID 79 (A): CB 17.776 17.776 18.061 -0.286 RESID 79 (A): H 8.957 8.957 7.441 1.516 RESID 80 (A): N 120.115 120.115 120.921 -0.806 RESID 80 (A): HA 4.043 4.043 4.055 -0.012 RESID 80 (A): C 181.807 181.807 179.714 2.093 RESID 80 (A): CA 55.227 55.227 54.763 0.464 RESID 80 (A): CB 17.980 17.980 18.356 -0.376 RESID 80 (A): H 7.741 7.741 7.487 0.254 RESID 81 (L): N 119.224 119.224 118.024 1.200 RESID 81 (L): HA 4.027 4.027 3.977 0.050 RESID 81 (L): C 179.136 179.136 179.011 0.125 RESID 81 (L): CA 57.433 57.433 57.864 -0.431 RESID 81 (L): CB 41.522 41.522 41.625 -0.103 RESID 81 (L): H 8.560 8.560 7.583 0.977 RESID 82 (T): N 120.053 120.053 115.639 4.414 RESID 82 (T): HA 3.872 3.872 3.900 -0.028 RESID 82 (T): C 176.529 176.529 176.628 -0.099 RESID 82 (T): CA 68.249 68.249 66.877 1.372 RESID 82 (T): CB 67.693 67.693 68.549 -0.856 RESID 82 (T): H 8.469 8.469 8.135 0.334 RESID 83 (V): N 122.690 122.690 119.989 2.701 RESID 83 (V): HA 3.705 3.705 3.726 -0.021 RESID 83 (V): C 177.733 177.733 177.418 0.315 RESID 83 (V): CA 67.323 67.323 65.918 1.405 RESID 83 (V): CB 31.789 31.789 31.111 0.678 RESID 83 (V): H 8.166 8.166 7.482 0.684 RESID 84 (A): N 121.367 121.367 122.761 -1.394 RESID 84 (A): HA 4.136 4.136 4.052 0.084 RESID 84 (A): C 180.067 180.067 179.611 0.456 RESID 84 (A): CA 55.212 55.212 55.095 0.117 RESID 84 (A): CB 17.784 17.784 18.117 -0.333 RESID 84 (A): H 7.801 7.801 7.798 0.003 RESID 85 (M): N 119.810 119.810 118.515 1.295 RESID 85 (M): HA 4.014 4.014 4.121 -0.107 RESID 85 (M): C 177.664 177.664 178.039 -0.375 RESID 85 (M): CA 58.977 58.977 59.219 -0.242 RESID 85 (M): CB 33.632 33.632 32.590 1.042 RESID 85 (M): H 8.339 8.339 7.750 0.589 RESID 86 (N): N 119.167 119.167 118.248 0.919 RESID 86 (N): HA 4.184 4.184 4.449 -0.265 RESID 86 (N): C 176.387 176.387 177.613 -1.226 RESID 86 (N): CA 57.472 57.472 56.739 0.733 RESID 86 (N): CB 39.739 39.739 38.256 1.483 RESID 86 (N): H 8.371 8.371 7.891 0.480 RESID 87 (N): N 116.751 116.751 118.555 -1.804 RESID 87 (N): HA 4.402 4.402 4.507 -0.105 RESID 87 (N): C 176.573 176.573 177.782 -1.209 RESID 87 (N): CA 55.092 55.092 56.348 -1.256 RESID 87 (N): CB 37.756 37.756 38.718 -0.962 RESID 87 (N): H 8.117 8.117 7.805 0.312 RESID 88 (F): N 119.016 119.016 121.181 -2.165 RESID 88 (F): HA 4.287 4.287 4.232 0.055 RESID 88 (F): C 176.952 176.952 177.931 -0.979 RESID 88 (F): CA 59.797 59.797 61.266 -1.469 RESID 88 (F): CB 38.996 38.996 39.190 -0.194 RESID 88 (F): H 7.894 7.894 8.385 -0.491 RESID 89 (F): N 117.551 117.551 120.705 -3.154 RESID 89 (F): HA 4.202 4.202 4.180 0.022 RESID 89 (F): C 176.774 176.774 177.688 -0.914 RESID 89 (F): CA 59.363 59.363 61.782 -2.419 RESID 89 (F): CB 39.596 39.596 39.246 0.350 RESID 89 (F): H 7.992 7.992 9.010 -1.018 RESID 90 (W): N 118.708 118.708 120.890 -2.182 RESID 90 (W): HA 4.508 4.508 4.326 0.182 RESID 90 (W): C 176.595 176.595 177.267 -0.672 RESID 90 (W): CA 57.796 57.796 60.401 -2.605 RESID 90 (W): CB 29.647 29.647 29.412 0.235 RESID 90 (W): H 7.940 7.940 7.778 0.162 RESID 91 (E): N 120.380 120.380 118.053 2.327 RESID 91 (E): HA 4.160 4.160 3.907 0.253 RESID 91 (E): CA 57.098 57.098 58.066 -0.968 RESID 91 (E): CB 29.881 29.881 29.629 0.252 RESID 91 (E): H 7.866 7.866 7.732 0.134 RESID 92 (N): HA 4.664 4.664 4.628 0.036 RESID 92 (N): C 173.973 173.973 172.985 0.988 RESID 92 (N): CA 53.122 53.122 52.878 0.244 RESID 92 (N): CB 39.144 39.144 39.578 -0.434 N HA C CA CB H RESID 3 (E): -1.330 0.079 0.600 0.999 0.015 0.428 RESID 4 (L): -1.407 -0.043 -0.171 0.180 1.044 0.882 RESID 5 (E): 1.130 0.042 0.392 0.105 0.028 -0.277 RESID 6 (T): 0.106 -0.057 -0.326 -0.147 -0.070 0.276 RESID 7 (A): 1.843 0.007 ----- 0.968 -0.246 -0.215 RESID 8 (M): -1.021 -0.293 ----- 2.050 1.549 -0.018 RESID 9 (E): -0.942 -0.124 0.443 0.199 0.458 0.150 RESID 10 (T): 1.377 -0.028 -1.065 0.797 0.341 0.957 RESID 11 (L): -1.404 -0.229 1.707 1.067 0.329 0.181 RESID 12 (I): -0.152 0.111 -0.373 0.014 1.909 0.154 RESID 13 (N): 3.156 0.047 1.172 -0.340 -0.690 0.602 RESID 14 (V): 2.511 -0.357 -1.198 0.376 0.789 0.999 RESID 15 (F): -6.091 -0.482 0.451 -0.129 0.232 -1.684 RESID 16 (H): -4.977 0.612 -0.112 -1.537 -1.514 -1.214 RESID 17 (A): 2.194 0.234 -0.663 -0.989 -0.213 -0.027 RESID 18 (H): -3.668 0.215 -2.408 -2.635 3.132 -1.155 RESID 19 (S): -0.415 -0.456 -0.132 0.129 -1.403 0.625 RESID 20 (G): 2.038 ----- -1.743 -1.018 ----- -0.168 RESID 21 (K): 0.797 -0.048 -0.186 0.652 -0.123 -0.514 RESID 22 (E): -1.611 0.211 ----- -1.204 0.234 1.797 RESID 23 (G): ----- ----- ----- 1.162 ----- ----- RESID 25 (K): ----- 0.374 -2.818 -0.917 -0.743 ----- RESID 26 (Y): 2.490 0.315 -2.855 -3.683 -0.450 1.381 RESID 27 (K): -2.472 0.518 -0.343 -0.101 3.393 -0.250 RESID 28 (L): 1.850 0.511 0.206 -1.197 -1.319 1.085 RESID 29 (S): 0.935 -0.291 -0.738 0.026 0.355 1.523 RESID 30 (K): -5.980 -0.084 -0.496 0.663 -0.274 -0.043 RESID 31 (K): 0.097 -0.095 -0.003 -0.394 1.039 -0.621 RESID 32 (E): -0.037 -0.122 -0.695 -0.208 1.490 -0.230 RESID 33 (L): -2.352 -0.165 -0.536 -0.524 -0.460 0.871 RESID 34 (K): -0.190 -0.235 -1.213 0.430 -0.222 -0.294 RESID 35 (E): -2.403 -0.071 -0.303 0.309 -0.562 0.017 RESID 36 (L): 2.771 -1.238 0.040 1.610 0.107 0.190 RESID 37 (L): 0.367 -0.286 -1.122 0.308 1.107 0.297 RESID 38 (Q): -3.496 -0.250 -0.396 -0.354 0.419 0.152 RESID 39 (T): -3.477 0.253 0.392 -0.349 1.213 -0.137 RESID 40 (E): -1.940 0.539 1.122 -1.283 1.345 0.476 RESID 41 (L): -0.499 0.465 -0.597 -1.306 0.190 -0.342 RESID 42 (S): -6.895 -0.157 ----- 0.604 -0.067 -0.696 RESID 43 (G): 2.687 ----- -0.903 -0.475 ----- 0.272 RESID 44 (F): -1.175 0.243 -0.480 -1.030 0.402 0.038 RESID 45 (L): -0.568 -0.028 0.645 -1.275 -0.000 -0.114 RESID 46 (D): 3.559 -0.202 0.004 2.116 0.646 0.541 RESID 47 (A): -0.596 0.210 -0.133 -0.958 -0.303 0.189 RESID 48 (Q): 0.622 0.348 ----- -2.433 0.272 -0.532 RESID 49 (K): ----- 0.118 -2.315 -2.470 0.307 ----- RESID 50 (D): -3.106 0.246 -2.283 -2.812 2.167 -0.140 RESID 51 (V): 0.711 0.299 -1.203 -2.192 0.268 -0.123 RESID 52 (D): 0.442 0.441 -1.925 -3.464 0.490 0.246 RESID 53 (A): 1.103 -0.155 -0.218 0.492 0.995 -0.190 RESID 54 (V): -2.652 -0.127 -0.898 -0.152 -1.007 0.339 RESID 55 (D): 1.653 -0.239 -0.509 0.370 0.636 -0.447 RESID 56 (K): -0.103 -0.096 -0.550 -0.436 -0.138 0.315 RESID 57 (V): 2.510 -0.217 -0.002 1.226 0.353 -0.306 RESID 58 (M): -0.522 -0.154 -1.518 0.416 0.310 0.699 RESID 59 (K): -2.715 -0.052 0.441 -0.464 0.398 -0.161 RESID 60 (E): -1.345 -0.097 -0.479 -0.377 0.033 0.124 RESID 61 (L): -0.659 0.246 1.233 -1.396 1.682 0.120 RESID 62 (D): -1.081 -0.132 0.103 0.137 -2.265 0.060 RESID 63 (E): 4.456 0.022 -0.478 0.183 0.483 -0.024 RESID 64 (N): -5.706 0.180 0.234 -2.835 -1.518 -0.003 RESID 65 (G): 3.693 ----- 0.449 1.845 ----- -1.351 RESID 66 (D): -0.184 0.116 -0.423 -1.181 -0.249 0.369 RESID 67 (G): 5.298 ----- -1.553 0.619 ----- 1.398 RESID 68 (E): -3.189 0.217 -0.393 -0.724 4.121 -1.118 RESID 69 (V): 1.432 0.591 0.821 -0.019 ----- 1.117 RESID 70 (D): 3.944 0.073 -1.950 -0.393 -1.722 1.135 RESID 71 (F): -4.326 -0.689 -0.735 1.139 0.119 0.114 RESID 72 (Q): -1.430 -0.284 -0.128 -0.215 0.187 -0.806 RESID 73 (E): 0.693 0.073 -0.294 -0.677 0.750 0.735 RESID 74 (Y): -0.284 0.060 -0.881 -2.004 -0.747 -0.188 RESID 75 (V): 1.610 -0.545 -1.201 0.437 -0.407 0.215 RESID 76 (V): 2.782 -0.305 1.309 1.110 0.141 -0.089 RESID 77 (L): 0.168 0.059 -1.209 -0.058 -1.322 -0.906 RESID 78 (V): 2.018 -0.458 1.680 1.315 1.041 -0.398 RESID 79 (A): 0.731 -0.284 -0.895 1.129 -0.286 1.516 RESID 80 (A): -0.806 -0.012 2.093 0.464 -0.376 0.254 RESID 81 (L): 1.200 0.050 0.125 -0.431 -0.103 0.977 RESID 82 (T): 4.414 -0.028 -0.099 1.372 -0.856 0.334 RESID 83 (V): 2.701 -0.021 0.315 1.405 0.678 0.684 RESID 84 (A): -1.394 0.084 0.456 0.117 -0.333 0.003 RESID 85 (M): 1.295 -0.107 -0.375 -0.242 1.042 0.589 RESID 86 (N): 0.919 -0.265 -1.226 0.733 1.483 0.480 RESID 87 (N): -1.804 -0.105 -1.209 -1.256 -0.962 0.312 RESID 88 (F): -2.165 0.055 -0.979 -1.469 -0.194 -0.491 RESID 89 (F): -3.154 0.022 -0.914 -2.419 0.350 -1.018 RESID 90 (W): -2.182 0.182 -0.672 -2.605 0.235 0.162 RESID 91 (E): 2.327 0.253 ----- -0.968 0.252 0.134 RESID 92 (N): ----- 0.036 0.988 0.244 -0.434 ----- DATA CS_STAT_INFO N RMS: 2.535 ppm Count: 85 Average Difference: 0.203 +/- 2.542 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 95 Average Difference: -0.018 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 1.049 ppm Count: 83 Average Difference: 0.390 +/- 0.980 ppm DATA CS_STAT_INFO CA RMS: 1.259 ppm Count: 90 Average Difference: 0.294 +/- 1.231 ppm DATA CS_STAT_INFO CB RMS: 1.065 ppm Count: 84 Average Difference: -0.225 +/- 1.048 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 85 Average Difference: -0.120 +/- 0.667 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.730 4.730 4.697 0.033 RESID 2 (S): C 175.229 175.229 175.008 0.221 RESID 2 (S): CA 57.378 57.378 57.351 0.027 RESID 2 (S): CB 65.034 65.034 65.382 -0.348 RESID 3 (E): N 123.610 123.610 128.727 -5.117 RESID 3 (E): HA 4.117 4.117 4.047 0.070 RESID 3 (E): C 179.399 179.399 177.762 1.637 RESID 3 (E): CA 60.354 60.354 59.295 1.059 RESID 3 (E): CB 29.500 29.500 29.689 -0.189 RESID 3 (E): H 9.471 9.471 9.048 0.423 RESID 4 (L): N 119.878 119.878 120.311 -0.433 RESID 4 (L): HA 4.086 4.086 4.035 0.051 RESID 4 (L): C 178.328 178.328 178.665 -0.337 RESID 4 (L): CA 58.080 58.080 58.396 -0.316 RESID 4 (L): CB 42.693 42.693 41.835 0.858 RESID 4 (L): H 8.801 8.801 7.546 1.255 RESID 5 (E): N 118.960 118.960 117.595 1.365 RESID 5 (E): HA 3.996 3.996 4.044 -0.048 RESID 5 (E): C 179.039 179.039 179.057 -0.018 RESID 5 (E): CA 60.008 60.008 59.648 0.360 RESID 5 (E): CB 29.486 29.486 28.834 0.652 RESID 5 (E): H 8.285 8.285 7.780 0.505 RESID 6 (T): N 116.120 116.120 116.360 -0.240 RESID 6 (T): HA 3.998 3.998 4.052 -0.054 RESID 6 (T): C 176.342 176.342 176.585 -0.243 RESID 6 (T): CA 66.497 66.497 66.697 -0.200 RESID 6 (T): CB 68.598 68.598 68.584 0.014 RESID 6 (T): H 8.361 8.361 8.197 0.164 RESID 7 (A): N 126.233 126.233 124.210 2.023 RESID 7 (A): HA 4.199 4.199 4.180 0.019 RESID 7 (A): CA 55.685 55.685 54.690 0.995 RESID 7 (A): CB 18.083 18.083 18.345 -0.261 RESID 7 (A): H 8.093 8.093 8.184 -0.091 RESID 8 (M): N 117.521 117.521 118.599 -1.078 RESID 8 (M): HA 3.819 3.819 4.099 -0.280 RESID 8 (M): CA 60.880 60.880 58.780 2.100 RESID 8 (M): CB 34.270 34.270 32.715 1.555 RESID 8 (M): H 8.260 8.260 8.175 0.085 RESID 9 (E): N 117.889 117.889 118.178 -0.289 RESID 9 (E): HA 3.911 3.911 4.005 -0.094 RESID 9 (E): C 178.952 178.952 178.384 0.568 RESID 9 (E): CA 59.875 59.875 59.657 0.218 RESID 9 (E): CB 29.650 29.650 29.262 0.388 RESID 9 (E): H 8.277 8.277 8.281 -0.004 RESID 10 (T): N 118.101 118.101 116.931 1.170 RESID 10 (T): HA 4.074 4.074 4.067 0.007 RESID 10 (T): C 175.547 175.547 176.316 -0.769 RESID 10 (T): CA 67.390 67.390 66.622 0.768 RESID 10 (T): CB 68.717 68.717 68.166 0.551 RESID 10 (T): H 8.386 8.386 7.496 0.890 RESID 11 (L): N 119.752 119.752 121.045 -1.293 RESID 11 (L): HA 3.942 3.942 4.105 -0.163 RESID 11 (L): C 180.890 180.890 178.841 2.049 RESID 11 (L): CA 59.187 59.187 58.126 1.062 RESID 11 (L): CB 41.810 41.810 41.435 0.375 RESID 11 (L): H 8.133 8.133 7.868 0.265 RESID 12 (I): N 119.545 119.545 119.683 -0.138 RESID 12 (I): HA 3.930 3.930 3.576 0.354 RESID 12 (I): C 177.898 177.898 177.794 0.104 RESID 12 (I): CA 65.627 65.627 65.421 0.206 RESID 12 (I): CB 39.408 39.408 37.315 2.093 RESID 12 (I): H 7.707 7.707 7.437 0.270 RESID 13 (N): N 121.759 121.759 118.620 3.139 RESID 13 (N): HA 4.556 4.556 4.580 -0.024 RESID 13 (N): C 178.891 178.891 178.077 0.814 RESID 13 (N): CA 56.390 56.390 56.046 0.344 RESID 13 (N): CB 37.952 37.952 38.157 -0.206 RESID 13 (N): H 9.099 9.099 8.440 0.659 RESID 14 (V): N 120.595 120.595 118.032 2.563 RESID 14 (V): HA 3.815 3.815 4.010 -0.195 RESID 14 (V): C 177.122 177.122 178.002 -0.880 RESID 14 (V): CA 66.438 66.438 65.525 0.913 RESID 14 (V): CB 31.745 31.745 30.746 0.999 RESID 14 (V): H 8.982 8.982 7.877 1.105 RESID 15 (F): N 117.585 117.585 123.758 -6.173 RESID 15 (F): HA 3.464 3.464 3.927 -0.463 RESID 15 (F): C 177.288 177.288 176.986 0.302 RESID 15 (F): CA 62.665 62.665 63.001 -0.336 RESID 15 (F): CB 39.294 39.294 39.129 0.165 RESID 15 (F): H 6.989 6.989 8.369 -1.380 RESID 16 (H): N 114.928 114.928 118.175 -3.247 RESID 16 (H): HA 4.792 4.792 4.180 0.612 RESID 16 (H): C 177.242 177.242 177.699 -0.457 RESID 16 (H): CA 58.296 58.296 58.838 -0.542 RESID 16 (H): CB 28.385 28.385 29.820 -1.435 RESID 16 (H): H 7.815 7.815 8.677 -0.862 RESID 17 (A): N 123.335 123.335 121.456 1.879 RESID 17 (A): HA 4.029 4.029 3.931 0.098 RESID 17 (A): C 178.803 178.803 179.491 -0.688 RESID 17 (A): CA 54.061 54.061 55.113 -1.052 RESID 17 (A): CB 17.780 17.780 18.085 -0.305 RESID 17 (A): H 8.109 8.109 8.292 -0.183 RESID 18 (H): N 113.591 113.591 117.399 -3.808 RESID 18 (H): HA 4.378 4.378 4.178 0.200 RESID 18 (H): C 175.536 175.536 177.994 -2.458 RESID 18 (H): CA 57.392 57.392 60.095 -2.703 RESID 18 (H): CB 32.540 32.540 29.467 3.073 RESID 18 (H): H 7.049 7.049 8.456 -1.407 RESID 19 (S): N 113.634 113.634 114.340 -0.706 RESID 19 (S): HA 3.656 3.656 4.257 -0.601 RESID 19 (S): C 176.740 176.740 176.701 0.039 RESID 19 (S): CA 61.272 61.272 61.053 0.219 RESID 19 (S): CB 61.235 61.235 62.934 -1.699 RESID 19 (S): H 8.465 8.465 8.006 0.459 RESID 20 (G): N 111.629 111.629 109.319 2.310 RESID 20 (G): C 173.486 173.486 175.268 -1.782 RESID 20 (G): CA 45.321 45.321 46.073 -0.752 RESID 20 (G): H 7.756 7.756 8.040 -0.284 RESID 21 (K): N 122.117 122.117 120.802 1.315 RESID 21 (K): HA 3.908 3.908 4.013 -0.105 RESID 21 (K): C 177.124 177.124 177.182 -0.058 RESID 21 (K): CA 59.398 59.398 58.392 1.006 RESID 21 (K): CB 32.631 32.631 32.817 -0.186 RESID 21 (K): H 7.206 7.206 7.653 -0.447 RESID 22 (E): N 115.840 115.840 118.318 -2.478 RESID 22 (E): HA 4.656 4.656 4.463 0.193 RESID 22 (E): CA 54.156 54.156 55.342 -1.186 RESID 22 (E): CB 33.103 33.103 32.706 0.397 RESID 22 (E): H 9.370 9.370 7.383 1.987 RESID 23 (G): CA 45.829 45.829 44.859 0.970 RESID 25 (K): HA 4.285 4.285 4.027 0.258 RESID 25 (K): C 176.297 176.297 178.522 -2.225 RESID 25 (K): CA 57.916 57.916 59.128 -1.212 RESID 25 (K): CB 31.257 31.257 32.310 -1.053 RESID 26 (Y): N 119.946 119.946 116.120 3.826 RESID 26 (Y): HA 4.663 4.663 4.348 0.315 RESID 26 (Y): C 173.587 173.587 176.553 -2.966 RESID 26 (Y): CA 56.230 56.230 60.338 -4.108 RESID 26 (Y): CB 37.961 37.961 38.391 -0.430 RESID 26 (Y): H 9.450 9.450 7.995 1.455 RESID 27 (K): N 114.809 114.809 118.083 -3.274 RESID 27 (K): HA 5.106 5.106 4.614 0.492 RESID 27 (K): C 174.574 174.574 175.026 -0.452 RESID 27 (K): CA 54.987 54.987 55.172 -0.185 RESID 27 (K): CB 38.777 38.777 35.130 3.647 RESID 27 (K): H 7.104 7.104 7.322 -0.218 RESID 28 (L): N 125.814 125.814 125.473 0.341 RESID 28 (L): HA 5.162 5.162 4.781 0.381 RESID 28 (L): C 175.852 175.852 175.284 0.568 RESID 28 (L): CA 52.752 52.752 53.491 -0.739 RESID 28 (L): CB 42.998 42.998 44.897 -1.899 RESID 28 (L): H 9.759 9.759 8.690 1.069 RESID 29 (S): N 120.926 120.926 119.302 1.624 RESID 29 (S): HA 4.552 4.552 4.785 -0.233 RESID 29 (S): C 174.361 174.361 175.207 -0.846 RESID 29 (S): CA 56.290 56.290 57.122 -0.832 RESID 29 (S): CB 65.304 65.304 65.803 -0.499 RESID 29 (S): H 9.919 9.919 8.012 1.907 RESID 30 (K): N 120.307 120.307 125.048 -4.741 RESID 30 (K): HA 3.838 3.838 3.929 -0.091 RESID 30 (K): C 177.758 177.758 178.276 -0.518 RESID 30 (K): CA 61.317 61.317 60.732 0.585 RESID 30 (K): CB 32.135 32.135 32.631 -0.496 RESID 30 (K): H 8.874 8.874 8.974 -0.100 RESID 31 (K): N 118.292 118.292 118.444 -0.152 RESID 31 (K): HA 3.904 3.904 4.025 -0.121 RESID 31 (K): C 178.651 178.651 178.756 -0.105 RESID 31 (K): CA 59.383 59.383 59.393 -0.010 RESID 31 (K): CB 33.096 33.096 31.875 1.221 RESID 31 (K): H 7.940 7.940 8.542 -0.602 RESID 32 (E): N 119.337 119.337 119.759 -0.422 RESID 32 (E): HA 3.907 3.907 4.040 -0.133 RESID 32 (E): C 178.422 178.422 179.065 -0.643 RESID 32 (E): CA 58.785 58.785 59.013 -0.228 RESID 32 (E): CB 30.997 30.997 29.539 1.458 RESID 32 (E): H 7.535 7.535 7.785 -0.250 RESID 33 (L): N 119.503 119.503 121.650 -2.147 RESID 33 (L): HA 3.910 3.910 4.015 -0.105 RESID 33 (L): C 177.573 177.573 178.231 -0.658 RESID 33 (L): CA 57.722 57.722 58.217 -0.495 RESID 33 (L): CB 41.534 41.534 41.905 -0.371 RESID 33 (L): H 9.098 9.098 8.197 0.901 RESID 34 (K): N 119.138 119.138 118.700 0.438 RESID 34 (K): HA 3.647 3.647 3.857 -0.210 RESID 34 (K): C 177.325 177.325 178.781 -1.456 RESID 34 (K): CA 60.654 60.654 60.428 0.226 RESID 34 (K): CB 32.005 32.005 32.026 -0.021 RESID 34 (K): H 8.276 8.276 8.685 -0.409 RESID 35 (E): N 117.517 117.517 120.620 -3.103 RESID 35 (E): HA 3.963 3.963 4.108 -0.145 RESID 35 (E): C 178.742 178.742 178.883 -0.141 RESID 35 (E): CA 59.515 59.515 59.257 0.258 RESID 35 (E): CB 29.050 29.050 29.747 -0.697 RESID 35 (E): H 7.757 7.757 7.601 0.156 RESID 36 (L): N 124.513 124.513 121.732 2.781 RESID 36 (L): HA 2.684 2.684 3.902 -1.218 RESID 36 (L): C 178.503 178.503 178.849 -0.346 RESID 36 (L): CA 59.820 59.820 57.735 2.085 RESID 36 (L): CB 41.987 41.987 42.018 -0.031 RESID 36 (L): H 8.336 8.336 8.229 0.107 RESID 37 (L): N 118.901 118.901 118.693 0.208 RESID 37 (L): HA 3.725 3.725 3.971 -0.246 RESID 37 (L): C 178.529 178.529 179.644 -1.115 RESID 37 (L): CA 58.365 58.365 58.157 0.208 RESID 37 (L): CB 41.793 41.793 40.899 0.894 RESID 37 (L): H 8.696 8.696 8.433 0.263 RESID 38 (Q): N 114.582 114.582 117.858 -3.276 RESID 38 (Q): HA 3.959 3.959 4.106 -0.147 RESID 38 (Q): C 177.534 177.534 178.528 -0.994 RESID 38 (Q): CA 58.597 58.597 58.886 -0.289 RESID 38 (Q): CB 29.202 29.202 28.889 0.313 RESID 38 (Q): H 8.535 8.535 8.332 0.203 RESID 39 (T): N 110.032 110.032 114.157 -4.125 RESID 39 (T): HA 4.241 4.241 4.224 0.017 RESID 39 (T): C 176.324 176.324 176.239 0.085 RESID 39 (T): CA 64.792 64.792 65.655 -0.863 RESID 39 (T): CB 70.020 70.020 69.067 0.953 RESID 39 (T): H 7.874 7.874 8.081 -0.207 RESID 40 (E): N 117.312 117.312 119.146 -1.834 RESID 40 (E): HA 4.761 4.761 4.359 0.402 RESID 40 (E): C 177.746 177.746 176.898 0.848 RESID 40 (E): CA 56.382 56.382 57.069 -0.687 RESID 40 (E): CB 31.675 31.675 30.445 1.230 RESID 40 (E): H 8.453 8.453 8.215 0.238 RESID 41 (L): N 121.084 121.084 121.395 -0.311 RESID 41 (L): HA 5.012 5.012 4.580 0.432 RESID 41 (L): C 176.802 176.802 177.582 -0.780 RESID 41 (L): CA 52.675 52.675 53.929 -1.254 RESID 41 (L): CB 43.709 43.709 43.944 -0.235 RESID 41 (L): H 7.676 7.676 8.030 -0.354 RESID 42 (S): N 116.572 116.572 122.368 -5.796 RESID 42 (S): HA 4.042 4.042 4.131 -0.089 RESID 42 (S): CA 61.686 61.686 61.252 0.434 RESID 42 (S): CB 62.736 62.736 62.705 0.031 RESID 42 (S): H 8.259 8.259 9.005 -0.746 RESID 43 (G): N 111.411 111.411 110.053 1.358 RESID 43 (G): C 175.539 175.539 176.250 -0.711 RESID 43 (G): CA 46.183 46.183 46.442 -0.259 RESID 43 (G): H 8.856 8.856 8.522 0.334 RESID 44 (F): N 122.411 122.411 123.737 -1.326 RESID 44 (F): HA 4.346 4.346 4.061 0.285 RESID 44 (F): C 176.886 176.886 177.250 -0.364 RESID 44 (F): CA 59.861 59.861 61.194 -1.333 RESID 44 (F): CB 39.639 39.639 39.271 0.368 RESID 44 (F): H 7.966 7.966 8.104 -0.138 RESID 45 (L): N 119.373 119.373 120.272 -0.899 RESID 45 (L): HA 3.911 3.911 4.048 -0.137 RESID 45 (L): C 178.141 178.141 177.866 0.275 RESID 45 (L): CA 56.394 56.394 57.854 -1.460 RESID 45 (L): CB 41.920 41.920 41.848 0.072 RESID 45 (L): H 8.175 8.175 8.368 -0.193 RESID 46 (D): N 119.841 119.841 115.952 3.889 RESID 46 (D): HA 4.365 4.365 4.512 -0.147 RESID 46 (D): C 176.755 176.755 176.450 0.305 RESID 46 (D): CA 55.543 55.543 53.667 1.876 RESID 46 (D): CB 40.858 40.858 39.506 1.352 RESID 46 (D): H 8.305 8.305 8.462 -0.157 RESID 47 (A): N 120.823 120.823 121.310 -0.487 RESID 47 (A): HA 4.143 4.143 3.878 0.265 RESID 47 (A): C 177.771 177.771 178.093 -0.322 RESID 47 (A): CA 52.886 52.886 53.797 -0.911 RESID 47 (A): CB 18.707 18.707 18.031 0.676 RESID 47 (A): H 7.569 7.569 7.622 -0.053 RESID 48 (Q): N 116.276 116.276 117.642 -1.366 RESID 48 (Q): HA 4.114 4.114 4.094 0.020 RESID 48 (Q): CA 55.241 55.241 56.364 -1.123 RESID 48 (Q): CB 28.419 28.419 28.677 -0.258 RESID 48 (Q): H 7.630 7.630 7.551 0.079 RESID 49 (K): HA 4.110 4.110 3.986 0.124 RESID 49 (K): C 176.043 176.043 178.263 -2.220 RESID 49 (K): CA 56.708 56.708 59.348 -2.640 RESID 49 (K): CB 32.161 32.161 31.868 0.293 RESID 50 (D): N 118.661 118.661 121.282 -2.621 RESID 50 (D): HA 4.612 4.612 4.369 0.243 RESID 50 (D): C 176.379 176.379 178.426 -2.047 RESID 50 (D): CA 53.995 53.995 56.816 -2.821 RESID 50 (D): CB 41.931 41.931 39.825 2.106 RESID 50 (D): H 8.000 8.000 8.013 -0.013 RESID 51 (V): N 121.056 121.056 120.224 0.832 RESID 51 (V): HA 3.958 3.958 3.637 0.321 RESID 51 (V): C 176.124 176.124 177.058 -0.934 RESID 51 (V): CA 63.570 63.570 65.522 -1.952 RESID 51 (V): CB 32.255 32.255 31.682 0.573 RESID 51 (V): H 8.241 8.241 7.949 0.292 RESID 52 (D): N 121.216 121.216 120.840 0.376 RESID 52 (D): HA 4.754 4.754 4.329 0.425 RESID 52 (D): C 176.362 176.362 178.549 -2.187 RESID 52 (D): CA 53.842 53.842 57.312 -3.470 RESID 52 (D): CB 40.388 40.388 39.920 0.468 RESID 52 (D): H 8.436 8.436 8.218 0.218 RESID 53 (A): N 123.401 123.401 122.820 0.581 RESID 53 (A): HA 3.924 3.924 4.088 -0.164 RESID 53 (A): C 179.199 179.199 179.448 -0.249 RESID 53 (A): CA 55.207 55.207 54.838 0.369 RESID 53 (A): CB 19.297 19.297 18.232 1.065 RESID 53 (A): H 7.781 7.781 8.015 -0.234 RESID 54 (V): N 116.110 116.110 119.200 -3.090 RESID 54 (V): HA 3.449 3.449 3.679 -0.230 RESID 54 (V): C 176.334 176.334 177.336 -1.002 RESID 54 (V): CA 66.250 66.250 65.497 0.753 RESID 54 (V): CB 30.937 30.937 31.197 -0.260 RESID 54 (V): H 8.306 8.306 8.003 0.303 RESID 55 (D): N 120.466 120.466 118.743 1.723 RESID 55 (D): HA 4.153 4.153 4.400 -0.247 RESID 55 (D): C 178.319 178.319 178.274 0.045 RESID 55 (D): CA 57.583 57.583 57.360 0.223 RESID 55 (D): CB 40.838 40.838 40.562 0.276 RESID 55 (D): H 7.689 7.689 8.067 -0.378 RESID 56 (K): N 119.074 119.074 119.570 -0.496 RESID 56 (K): HA 3.966 3.966 4.092 -0.126 RESID 56 (K): C 178.703 178.703 179.170 -0.467 RESID 56 (K): CA 58.769 58.769 58.942 -0.173 RESID 56 (K): CB 32.441 32.441 32.468 -0.027 RESID 56 (K): H 7.645 7.645 7.319 0.326 RESID 57 (V): N 119.756 119.756 120.531 -0.775 RESID 57 (V): HA 3.719 3.719 3.764 -0.045 RESID 57 (V): C 177.546 177.546 177.217 0.329 RESID 57 (V): CA 65.891 65.891 64.865 1.026 RESID 57 (V): CB 31.639 31.639 31.586 0.053 RESID 57 (V): H 7.933 7.933 8.167 -0.234 RESID 58 (M): N 118.541 118.541 118.538 0.003 RESID 58 (M): HA 3.928 3.928 4.007 -0.079 RESID 58 (M): C 176.937 176.937 177.467 -0.530 RESID 58 (M): CA 58.527 58.527 59.510 -0.983 RESID 58 (M): CB 31.330 31.330 32.127 -0.797 RESID 58 (M): H 8.443 8.443 7.953 0.490 RESID 59 (K): N 116.084 116.084 116.866 -0.782 RESID 59 (K): HA 3.915 3.915 4.025 -0.110 RESID 59 (K): C 178.797 178.797 178.428 0.369 RESID 59 (K): CA 58.934 58.934 59.094 -0.160 RESID 59 (K): CB 32.476 32.476 32.032 0.444 RESID 59 (K): H 7.639 7.639 7.596 0.043 RESID 60 (E): N 117.190 117.190 117.561 -0.371 RESID 60 (E): HA 4.029 4.029 4.098 -0.069 RESID 60 (E): C 178.130 178.130 178.327 -0.197 RESID 60 (E): CA 58.244 58.244 58.341 -0.097 RESID 60 (E): CB 29.912 29.912 29.807 0.105 RESID 60 (E): H 7.615 7.615 7.662 -0.047 RESID 61 (L): N 116.051 116.051 117.843 -1.792 RESID 61 (L): HA 4.348 4.348 4.133 0.215 RESID 61 (L): C 178.840 178.840 177.642 1.198 RESID 61 (L): CA 55.238 55.238 56.222 -0.984 RESID 61 (L): CB 44.032 44.032 42.352 1.679 RESID 61 (L): H 8.051 8.051 7.261 0.790 RESID 62 (D): N 116.893 116.893 118.442 -1.549 RESID 62 (D): HA 4.687 4.687 4.740 -0.053 RESID 62 (D): C 176.520 176.520 176.193 0.327 RESID 62 (D): CA 53.378 53.378 53.294 0.084 RESID 62 (D): CB 38.836 38.836 41.457 -2.621 RESID 62 (D): H 8.037 8.037 7.991 0.046 RESID 63 (E): N 129.208 129.208 124.850 4.358 RESID 63 (E): HA 4.035 4.035 3.988 0.047 RESID 63 (E): C 177.453 177.453 178.072 -0.619 RESID 63 (E): CA 58.563 58.563 58.516 0.047 RESID 63 (E): CB 30.373 30.373 29.878 0.495 RESID 63 (E): H 8.367 8.367 8.476 -0.109 RESID 64 (N): N 112.618 112.618 118.439 -5.821 RESID 64 (N): HA 4.728 4.728 4.544 0.184 RESID 64 (N): C 176.408 176.408 176.216 0.192 RESID 64 (N): CA 51.871 51.871 54.757 -2.886 RESID 64 (N): CB 37.189 37.189 38.695 -1.506 RESID 64 (N): H 8.003 8.003 8.372 -0.369 RESID 65 (G): N 109.111 109.111 106.318 2.793 RESID 65 (G): C 174.875 174.875 174.488 0.387 RESID 65 (G): CA 47.387 47.387 45.822 1.565 RESID 65 (G): H 7.559 7.559 8.930 -1.371 RESID 66 (D): N 119.196 119.196 120.735 -1.539 RESID 66 (D): HA 4.530 4.530 4.603 -0.073 RESID 66 (D): C 177.275 177.275 177.794 -0.519 RESID 66 (D): CA 53.200 53.200 52.932 0.268 RESID 66 (D): CB 40.371 40.371 40.410 -0.039 RESID 66 (D): H 8.130 8.130 7.914 0.216 RESID 67 (G): N 113.254 113.254 108.841 4.413 RESID 67 (G): C 172.520 172.520 173.754 -1.234 RESID 67 (G): CA 45.550 45.550 45.516 0.034 RESID 67 (G): H 10.301 10.301 8.007 2.294 RESID 68 (E): N 117.002 117.002 120.272 -3.270 RESID 68 (E): HA 4.805 4.805 4.516 0.289 RESID 68 (E): C 175.151 175.151 175.257 -0.106 RESID 68 (E): CA 54.428 54.428 55.219 -0.791 RESID 68 (E): CB 36.146 36.146 31.903 4.243 RESID 68 (E): H 7.739 7.739 8.865 -1.126 RESID 69 (V): N 125.146 125.146 126.415 -1.269 RESID 69 (V): HA 5.235 5.235 4.695 0.540 RESID 69 (V): C 175.901 175.901 174.841 1.060 RESID 69 (V): CA 61.072 61.072 61.253 -0.181 RESID 69 (V): H 9.408 9.408 8.062 1.346 RESID 70 (D): N 129.208 129.208 124.855 4.353 RESID 70 (D): HA 5.146 5.146 5.109 0.037 RESID 70 (D): C 174.952 174.952 176.364 -1.412 RESID 70 (D): CA 52.410 52.410 53.024 -0.614 RESID 70 (D): CB 41.555 41.555 43.775 -2.220 RESID 70 (D): H 9.119 9.119 8.820 0.299 RESID 71 (F): N 118.382 118.382 122.695 -4.313 RESID 71 (F): HA 2.903 2.903 3.548 -0.645 RESID 71 (F): C 176.522 176.522 177.208 -0.686 RESID 71 (F): CA 63.578 63.578 62.340 1.238 RESID 71 (F): CB 39.374 39.374 39.120 0.254 RESID 71 (F): H 8.963 8.963 8.871 0.092 RESID 72 (Q): N 116.673 116.673 118.062 -1.389 RESID 72 (Q): HA 3.692 3.692 3.961 -0.269 RESID 72 (Q): C 178.083 178.083 178.189 -0.106 RESID 72 (Q): CA 59.574 59.574 59.772 -0.198 RESID 72 (Q): CB 28.265 28.265 28.096 0.169 RESID 72 (Q): H 8.037 8.037 8.838 -0.801 RESID 73 (E): N 120.169 120.169 119.545 0.624 RESID 73 (E): HA 4.093 4.093 4.019 0.074 RESID 73 (E): C 178.561 178.561 178.830 -0.269 RESID 73 (E): CA 58.482 58.482 59.128 -0.646 RESID 73 (E): CB 30.260 30.260 29.501 0.759 RESID 73 (E): H 8.309 8.309 7.572 0.737 RESID 74 (Y): N 121.466 121.466 121.718 -0.252 RESID 74 (Y): HA 4.101 4.101 4.104 -0.003 RESID 74 (Y): C 176.482 176.482 177.320 -0.838 RESID 74 (Y): CA 59.609 59.609 61.564 -1.955 RESID 74 (Y): CB 37.748 37.748 38.596 -0.848 RESID 74 (Y): H 8.343 8.343 8.371 -0.028 RESID 75 (V): N 120.342 120.342 118.538 1.804 RESID 75 (V): HA 2.901 2.901 3.335 -0.434 RESID 75 (V): C 176.555 176.555 177.512 -0.957 RESID 75 (V): CA 66.186 66.186 66.133 0.053 RESID 75 (V): CB 30.737 30.737 31.538 -0.801 RESID 75 (V): H 8.091 8.091 7.904 0.187 RESID 76 (V): N 120.251 120.251 116.665 3.586 RESID 76 (V): HA 3.426 3.426 3.619 -0.193 RESID 76 (V): C 178.699 178.699 177.169 1.530 RESID 76 (V): CA 66.793 66.793 65.596 1.197 RESID 76 (V): CB 31.213 31.213 31.461 -0.248 RESID 76 (V): H 7.112 7.112 7.179 -0.067 RESID 77 (L): N 120.890 120.890 121.507 -0.617 RESID 77 (L): HA 4.025 4.025 3.891 0.134 RESID 77 (L): C 177.341 177.341 178.627 -1.286 RESID 77 (L): CA 57.770 57.770 57.923 -0.153 RESID 77 (L): CB 40.531 40.531 41.903 -1.372 RESID 77 (L): H 6.855 6.855 7.801 -0.946 RESID 78 (V): N 116.928 116.928 114.426 2.502 RESID 78 (V): HA 3.133 3.133 3.521 -0.388 RESID 78 (V): C 179.122 179.122 177.329 1.793 RESID 78 (V): CA 66.706 66.706 65.463 1.242 RESID 78 (V): CB 31.498 31.498 31.024 0.474 RESID 78 (V): H 7.537 7.537 7.931 -0.394 RESID 79 (A): N 124.419 124.419 123.227 1.192 RESID 79 (A): HA 3.675 3.675 3.965 -0.290 RESID 79 (A): C 178.181 178.181 179.083 -0.902 RESID 79 (A): CA 55.995 55.995 54.778 1.217 RESID 79 (A): CB 17.776 17.776 18.147 -0.371 RESID 79 (A): H 8.957 8.957 7.524 1.433 RESID 80 (A): N 120.115 120.115 120.920 -0.805 RESID 80 (A): HA 4.043 4.043 4.038 0.005 RESID 80 (A): C 181.807 181.807 179.736 2.071 RESID 80 (A): CA 55.227 55.227 54.786 0.441 RESID 80 (A): CB 17.980 17.980 18.251 -0.271 RESID 80 (A): H 7.741 7.741 7.639 0.102 RESID 81 (L): N 119.224 119.224 117.770 1.454 RESID 81 (L): HA 4.027 4.027 3.920 0.107 RESID 81 (L): C 179.136 179.136 179.659 -0.523 RESID 81 (L): CA 57.433 57.433 57.328 0.105 RESID 81 (L): CB 41.522 41.522 41.583 -0.061 RESID 81 (L): H 8.560 8.560 7.539 1.021 RESID 82 (T): N 120.053 120.053 115.848 4.205 RESID 82 (T): HA 3.872 3.872 3.902 -0.030 RESID 82 (T): C 176.529 176.529 176.285 0.244 RESID 82 (T): CA 68.249 68.249 66.897 1.352 RESID 82 (T): CB 67.693 67.693 68.534 -0.841 RESID 82 (T): H 8.469 8.469 8.116 0.353 RESID 83 (V): N 122.690 122.690 120.063 2.627 RESID 83 (V): HA 3.705 3.705 3.679 0.026 RESID 83 (V): C 177.733 177.733 177.158 0.575 RESID 83 (V): CA 67.323 67.323 65.657 1.666 RESID 83 (V): CB 31.789 31.789 31.534 0.255 RESID 83 (V): H 8.166 8.166 7.304 0.862 RESID 84 (A): N 121.367 121.367 121.546 -0.179 RESID 84 (A): HA 4.136 4.136 4.089 0.047 RESID 84 (A): C 180.067 180.067 179.361 0.706 RESID 84 (A): CA 55.212 55.212 55.000 0.212 RESID 84 (A): CB 17.784 17.784 18.199 -0.415 RESID 84 (A): H 7.801 7.801 7.845 -0.044 RESID 85 (M): N 119.810 119.810 117.636 2.174 RESID 85 (M): HA 4.014 4.014 4.176 -0.162 RESID 85 (M): C 177.664 177.664 177.592 0.072 RESID 85 (M): CA 58.977 58.977 59.300 -0.323 RESID 85 (M): CB 33.632 33.632 32.397 1.235 RESID 85 (M): H 8.339 8.339 7.769 0.570 RESID 86 (N): N 119.167 119.167 117.896 1.271 RESID 86 (N): HA 4.184 4.184 4.451 -0.267 RESID 86 (N): C 176.387 176.387 177.979 -1.592 RESID 86 (N): CA 57.472 57.472 56.379 1.093 RESID 86 (N): CB 39.739 39.739 37.647 2.092 RESID 86 (N): H 8.371 8.371 7.966 0.405 RESID 87 (N): N 116.751 116.751 119.185 -2.434 RESID 87 (N): HA 4.402 4.402 4.585 -0.183 RESID 87 (N): C 176.573 176.573 177.653 -1.080 RESID 87 (N): CA 55.092 55.092 55.693 -0.601 RESID 87 (N): CB 37.756 37.756 38.563 -0.807 RESID 87 (N): H 8.117 8.117 7.555 0.562 RESID 88 (F): N 119.016 119.016 121.078 -2.062 RESID 88 (F): HA 4.287 4.287 4.219 0.068 RESID 88 (F): C 176.952 176.952 177.933 -0.981 RESID 88 (F): CA 59.797 59.797 61.389 -1.592 RESID 88 (F): CB 38.996 38.996 39.246 -0.250 RESID 88 (F): H 7.894 7.894 8.312 -0.418 RESID 89 (F): N 117.551 117.551 120.584 -3.033 RESID 89 (F): HA 4.202 4.202 4.116 0.086 RESID 89 (F): C 176.774 176.774 177.449 -0.675 RESID 89 (F): CA 59.363 59.363 62.009 -2.646 RESID 89 (F): CB 39.596 39.596 39.285 0.311 RESID 89 (F): H 7.992 7.992 8.821 -0.829 RESID 90 (W): N 118.708 118.708 119.494 -0.786 RESID 90 (W): HA 4.508 4.508 4.274 0.234 RESID 90 (W): C 176.595 176.595 176.825 -0.230 RESID 90 (W): CA 57.796 57.796 60.612 -2.816 RESID 90 (W): CB 29.647 29.647 29.306 0.341 RESID 90 (W): H 7.940 7.940 7.612 0.328 RESID 91 (E): N 120.380 120.380 114.920 5.460 RESID 91 (E): HA 4.160 4.160 3.871 0.289 RESID 91 (E): CA 57.098 57.098 57.956 -0.858 RESID 91 (E): CB 29.881 29.881 29.517 0.364 RESID 91 (E): H 7.866 7.866 7.555 0.311 RESID 92 (N): HA 4.664 4.664 4.510 0.154 RESID 92 (N): C 173.973 173.973 174.196 -0.223 RESID 92 (N): CA 53.122 53.122 52.230 0.892 RESID 92 (N): CB 39.144 39.144 39.143 0.001 N HA C CA CB H RESID 3 (E): -5.117 0.070 1.637 1.059 -0.189 0.423 RESID 4 (L): -0.433 0.051 -0.337 -0.316 0.858 1.255 RESID 5 (E): 1.365 -0.048 -0.018 0.360 0.652 0.505 RESID 6 (T): -0.240 -0.054 -0.243 -0.200 0.014 0.164 RESID 7 (A): 2.023 0.019 ----- 0.995 -0.261 -0.091 RESID 8 (M): -1.078 -0.280 ----- 2.100 1.555 0.085 RESID 9 (E): -0.289 -0.094 0.568 0.218 0.388 -0.004 RESID 10 (T): 1.170 0.007 -0.769 0.768 0.551 0.890 RESID 11 (L): -1.293 -0.163 2.049 1.062 0.375 0.265 RESID 12 (I): -0.138 0.354 0.104 0.206 2.093 0.270 RESID 13 (N): 3.139 -0.024 0.814 0.344 -0.206 0.659 RESID 14 (V): 2.563 -0.195 -0.880 0.913 0.999 1.105 RESID 15 (F): -6.173 -0.463 0.302 -0.336 0.165 -1.380 RESID 16 (H): -3.247 0.612 -0.457 -0.542 -1.435 -0.862 RESID 17 (A): 1.879 0.098 -0.688 -1.052 -0.305 -0.183 RESID 18 (H): -3.808 0.200 -2.458 -2.703 3.073 -1.407 RESID 19 (S): -0.706 -0.601 0.039 0.219 -1.699 0.459 RESID 20 (G): 2.310 ----- -1.782 -0.752 ----- -0.284 RESID 21 (K): 1.315 -0.105 -0.058 1.006 -0.186 -0.447 RESID 22 (E): -2.478 0.193 ----- -1.186 0.397 1.987 RESID 23 (G): ----- ----- ----- 0.970 ----- ----- RESID 25 (K): ----- 0.258 -2.225 -1.212 -1.053 ----- RESID 26 (Y): 3.826 0.315 -2.966 -4.108 -0.430 1.455 RESID 27 (K): -3.274 0.492 -0.452 -0.185 3.647 -0.218 RESID 28 (L): 0.341 0.381 0.568 -0.739 -1.899 1.069 RESID 29 (S): 1.624 -0.233 -0.846 -0.832 -0.499 1.907 RESID 30 (K): -4.741 -0.091 -0.518 0.585 -0.496 -0.100 RESID 31 (K): -0.152 -0.121 -0.105 -0.010 1.221 -0.602 RESID 32 (E): -0.422 -0.133 -0.643 -0.228 1.458 -0.250 RESID 33 (L): -2.147 -0.105 -0.658 -0.495 -0.371 0.901 RESID 34 (K): 0.438 -0.210 -1.456 0.226 -0.021 -0.409 RESID 35 (E): -3.103 -0.145 -0.141 0.258 -0.697 0.156 RESID 36 (L): 2.781 -1.218 -0.346 2.085 -0.031 0.107 RESID 37 (L): 0.208 -0.246 -1.115 0.208 0.894 0.263 RESID 38 (Q): -3.276 -0.147 -0.994 -0.289 0.313 0.203 RESID 39 (T): -4.125 0.017 0.085 -0.863 0.953 -0.207 RESID 40 (E): -1.834 0.402 0.848 -0.687 1.230 0.238 RESID 41 (L): -0.311 0.432 -0.780 -1.254 -0.235 -0.354 RESID 42 (S): -5.796 -0.089 ----- 0.434 0.031 -0.746 RESID 43 (G): 1.358 ----- -0.711 -0.259 ----- 0.334 RESID 44 (F): -1.326 0.285 -0.364 -1.333 0.368 -0.138 RESID 45 (L): -0.899 -0.137 0.275 -1.460 0.072 -0.193 RESID 46 (D): 3.889 -0.147 0.305 1.876 1.352 -0.157 RESID 47 (A): -0.487 0.265 -0.322 -0.911 0.676 -0.053 RESID 48 (Q): -1.366 0.020 ----- -1.123 -0.258 0.079 RESID 49 (K): ----- 0.124 -2.220 -2.640 0.293 ----- RESID 50 (D): -2.621 0.243 -2.047 -2.821 2.106 -0.013 RESID 51 (V): 0.832 0.321 -0.934 -1.952 0.573 0.292 RESID 52 (D): 0.376 0.425 -2.187 -3.470 0.468 0.218 RESID 53 (A): 0.581 -0.164 -0.249 0.369 1.065 -0.234 RESID 54 (V): -3.090 -0.230 -1.002 0.753 -0.260 0.303 RESID 55 (D): 1.723 -0.247 0.045 0.223 0.276 -0.378 RESID 56 (K): -0.496 -0.126 -0.467 -0.173 -0.027 0.326 RESID 57 (V): -0.775 -0.045 0.329 1.026 0.053 -0.234 RESID 58 (M): 0.003 -0.079 -0.530 -0.983 -0.797 0.490 RESID 59 (K): -0.782 -0.110 0.369 -0.160 0.444 0.043 RESID 60 (E): -0.371 -0.069 -0.197 -0.097 0.105 -0.047 RESID 61 (L): -1.792 0.215 1.198 -0.984 1.679 0.790 RESID 62 (D): -1.549 -0.053 0.327 0.084 -2.621 0.046 RESID 63 (E): 4.358 0.047 -0.619 0.047 0.495 -0.109 RESID 64 (N): -5.821 0.184 0.192 -2.886 -1.506 -0.369 RESID 65 (G): 2.793 ----- 0.387 1.565 ----- -1.371 RESID 66 (D): -1.539 -0.073 -0.519 0.268 -0.039 0.216 RESID 67 (G): 4.413 ----- -1.234 0.034 ----- 2.294 RESID 68 (E): -3.270 0.289 -0.106 -0.791 4.243 -1.126 RESID 69 (V): -1.269 0.540 1.060 -0.181 ----- 1.346 RESID 70 (D): 4.353 0.037 -1.412 -0.614 -2.220 0.299 RESID 71 (F): -4.313 -0.645 -0.686 1.238 0.254 0.092 RESID 72 (Q): -1.389 -0.269 -0.106 -0.198 0.169 -0.801 RESID 73 (E): 0.624 0.074 -0.269 -0.646 0.759 0.737 RESID 74 (Y): -0.252 -0.003 -0.838 -1.955 -0.848 -0.028 RESID 75 (V): 1.804 -0.434 -0.957 0.053 -0.801 0.187 RESID 76 (V): 3.586 -0.193 1.530 1.197 -0.248 -0.067 RESID 77 (L): -0.617 0.134 -1.286 -0.153 -1.372 -0.946 RESID 78 (V): 2.502 -0.388 1.793 1.242 0.474 -0.394 RESID 79 (A): 1.192 -0.290 -0.902 1.217 -0.371 1.433 RESID 80 (A): -0.805 0.005 2.071 0.441 -0.271 0.102 RESID 81 (L): 1.454 0.107 -0.523 0.105 -0.061 1.021 RESID 82 (T): 4.205 -0.030 0.244 1.352 -0.841 0.353 RESID 83 (V): 2.627 0.026 0.575 1.666 0.255 0.862 RESID 84 (A): -0.179 0.047 0.706 0.212 -0.415 -0.044 RESID 85 (M): 2.174 -0.162 0.072 -0.323 1.235 0.570 RESID 86 (N): 1.271 -0.267 -1.592 1.093 2.092 0.405 RESID 87 (N): -2.434 -0.183 -1.080 -0.601 -0.807 0.562 RESID 88 (F): -2.062 0.068 -0.981 -1.592 -0.250 -0.418 RESID 89 (F): -3.033 0.086 -0.675 -2.646 0.311 -0.829 RESID 90 (W): -0.786 0.234 -0.230 -2.816 0.341 0.328 RESID 91 (E): 5.460 0.289 ----- -0.858 0.364 0.311 RESID 92 (N): ----- 0.154 -0.223 0.892 0.001 ----- DATA CS_STAT_INFO N RMS: 2.574 ppm Count: 85 Average Difference: 0.246 +/- 2.577 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 95 Average Difference: -0.016 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.023 ppm Count: 83 Average Difference: 0.334 +/- 0.973 ppm DATA CS_STAT_INFO CA RMS: 1.256 ppm Count: 90 Average Difference: 0.240 +/- 1.240 ppm DATA CS_STAT_INFO CB RMS: 1.134 ppm Count: 84 Average Difference: -0.203 +/- 1.122 ppm DATA CS_STAT_INFO HN RMS: 0.714 ppm Count: 85 Average Difference: -0.152 +/- 0.702 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.730 4.730 4.818 -0.088 RESID 2 (S): C 175.229 175.229 175.196 0.033 RESID 2 (S): CA 57.378 57.378 57.160 0.218 RESID 2 (S): CB 65.034 65.034 65.278 -0.243 RESID 3 (E): N 123.610 123.610 128.167 -4.557 RESID 3 (E): HA 4.117 4.117 4.068 0.049 RESID 3 (E): C 179.399 179.399 178.207 1.192 RESID 3 (E): CA 60.354 60.354 59.909 0.445 RESID 3 (E): CB 29.500 29.500 29.373 0.127 RESID 3 (E): H 9.471 9.471 9.121 0.350 RESID 4 (L): N 119.878 119.878 120.419 -0.541 RESID 4 (L): HA 4.086 4.086 3.984 0.102 RESID 4 (L): C 178.328 178.328 177.990 0.338 RESID 4 (L): CA 58.080 58.080 58.755 -0.675 RESID 4 (L): CB 42.693 42.693 41.888 0.805 RESID 4 (L): H 8.801 8.801 7.606 1.195 RESID 5 (E): N 118.960 118.960 117.706 1.254 RESID 5 (E): HA 3.996 3.996 3.991 0.005 RESID 5 (E): C 179.039 179.039 178.260 0.779 RESID 5 (E): CA 60.008 60.008 59.753 0.255 RESID 5 (E): CB 29.486 29.486 29.232 0.254 RESID 5 (E): H 8.285 8.285 8.450 -0.165 RESID 6 (T): N 116.120 116.120 116.607 -0.487 RESID 6 (T): HA 3.998 3.998 4.041 -0.043 RESID 6 (T): C 176.342 176.342 176.617 -0.275 RESID 6 (T): CA 66.497 66.497 66.930 -0.433 RESID 6 (T): CB 68.598 68.598 68.464 0.134 RESID 6 (T): H 8.361 8.361 8.107 0.254 RESID 7 (A): N 126.233 126.233 124.827 1.406 RESID 7 (A): HA 4.199 4.199 4.217 -0.018 RESID 7 (A): CA 55.685 55.685 54.683 1.002 RESID 7 (A): CB 18.083 18.083 18.409 -0.326 RESID 7 (A): H 8.093 8.093 8.154 -0.061 RESID 8 (M): N 117.521 117.521 118.562 -1.041 RESID 8 (M): HA 3.819 3.819 4.121 -0.302 RESID 8 (M): CA 60.880 60.880 58.799 2.081 RESID 8 (M): CB 34.270 34.270 32.719 1.551 RESID 8 (M): H 8.260 8.260 8.226 0.034 RESID 9 (E): N 117.889 117.889 119.088 -1.199 RESID 9 (E): HA 3.911 3.911 4.048 -0.137 RESID 9 (E): C 178.952 178.952 178.420 0.532 RESID 9 (E): CA 59.875 59.875 59.646 0.229 RESID 9 (E): CB 29.650 29.650 29.184 0.466 RESID 9 (E): H 8.277 8.277 8.173 0.104 RESID 10 (T): N 118.101 118.101 117.039 1.062 RESID 10 (T): HA 4.074 4.074 4.074 0.000 RESID 10 (T): C 175.547 175.547 176.499 -0.952 RESID 10 (T): CA 67.390 67.390 66.285 1.105 RESID 10 (T): CB 68.717 68.717 68.410 0.307 RESID 10 (T): H 8.386 8.386 7.416 0.970 RESID 11 (L): N 119.752 119.752 120.845 -1.093 RESID 11 (L): HA 3.942 3.942 4.180 -0.238 RESID 11 (L): C 180.890 180.890 179.098 1.792 RESID 11 (L): CA 59.187 59.187 58.110 1.077 RESID 11 (L): CB 41.810 41.810 41.443 0.367 RESID 11 (L): H 8.133 8.133 7.940 0.193 RESID 12 (I): N 119.545 119.545 119.664 -0.119 RESID 12 (I): HA 3.930 3.930 3.604 0.326 RESID 12 (I): C 177.898 177.898 178.207 -0.309 RESID 12 (I): CA 65.627 65.627 65.297 0.330 RESID 12 (I): CB 39.408 39.408 37.459 1.949 RESID 12 (I): H 7.707 7.707 7.504 0.203 RESID 13 (N): N 121.759 121.759 118.521 3.238 RESID 13 (N): HA 4.556 4.556 4.626 -0.070 RESID 13 (N): C 178.891 178.891 177.817 1.074 RESID 13 (N): CA 56.390 56.390 56.377 0.013 RESID 13 (N): CB 37.952 37.952 38.428 -0.476 RESID 13 (N): H 9.099 9.099 7.965 1.134 RESID 14 (V): N 120.595 120.595 118.001 2.594 RESID 14 (V): HA 3.815 3.815 4.100 -0.285 RESID 14 (V): C 177.122 177.122 178.523 -1.401 RESID 14 (V): CA 66.438 66.438 65.958 0.480 RESID 14 (V): CB 31.745 31.745 30.884 0.861 RESID 14 (V): H 8.982 8.982 8.071 0.911 RESID 15 (F): N 117.585 117.585 123.841 -6.256 RESID 15 (F): HA 3.464 3.464 3.918 -0.454 RESID 15 (F): C 177.288 177.288 177.116 0.172 RESID 15 (F): CA 62.665 62.665 62.299 0.366 RESID 15 (F): CB 39.294 39.294 38.962 0.332 RESID 15 (F): H 6.989 6.989 8.459 -1.470 RESID 16 (H): N 114.928 114.928 118.176 -3.248 RESID 16 (H): HA 4.792 4.792 4.251 0.541 RESID 16 (H): C 177.242 177.242 177.918 -0.676 RESID 16 (H): CA 58.296 58.296 59.953 -1.657 RESID 16 (H): CB 28.385 28.385 29.520 -1.135 RESID 16 (H): H 7.815 7.815 8.436 -0.621 RESID 17 (A): N 123.335 123.335 121.781 1.554 RESID 17 (A): HA 4.029 4.029 3.954 0.075 RESID 17 (A): C 178.803 178.803 179.535 -0.732 RESID 17 (A): CA 54.061 54.061 55.077 -1.016 RESID 17 (A): CB 17.780 17.780 18.068 -0.288 RESID 17 (A): H 8.109 8.109 8.386 -0.277 RESID 18 (H): N 113.591 113.591 117.367 -3.776 RESID 18 (H): HA 4.378 4.378 4.185 0.193 RESID 18 (H): C 175.536 175.536 178.170 -2.634 RESID 18 (H): CA 57.392 57.392 60.160 -2.768 RESID 18 (H): CB 32.540 32.540 29.490 3.050 RESID 18 (H): H 7.049 7.049 8.418 -1.369 RESID 19 (S): N 113.634 113.634 115.818 -2.184 RESID 19 (S): HA 3.656 3.656 4.158 -0.502 RESID 19 (S): C 176.740 176.740 177.101 -0.361 RESID 19 (S): CA 61.272 61.272 61.060 0.212 RESID 19 (S): CB 61.235 61.235 62.885 -1.650 RESID 19 (S): H 8.465 8.465 8.076 0.389 RESID 20 (G): N 111.629 111.629 109.752 1.877 RESID 20 (G): C 173.486 173.486 174.893 -1.407 RESID 20 (G): CA 45.321 45.321 46.264 -0.943 RESID 20 (G): H 7.756 7.756 7.951 -0.195 RESID 21 (K): N 122.117 122.117 120.374 1.743 RESID 21 (K): HA 3.908 3.908 4.035 -0.127 RESID 21 (K): C 177.124 177.124 177.086 0.038 RESID 21 (K): CA 59.398 59.398 58.384 1.014 RESID 21 (K): CB 32.631 32.631 32.844 -0.213 RESID 21 (K): H 7.206 7.206 7.709 -0.503 RESID 22 (E): N 115.840 115.840 117.574 -1.734 RESID 22 (E): HA 4.656 4.656 4.481 0.175 RESID 22 (E): CA 54.156 54.156 55.258 -1.102 RESID 22 (E): CB 33.103 33.103 32.467 0.636 RESID 22 (E): H 9.370 9.370 7.358 2.012 RESID 23 (G): CA 45.829 45.829 45.363 0.466 RESID 25 (K): HA 4.285 4.285 4.142 0.143 RESID 25 (K): C 176.297 176.297 177.413 -1.116 RESID 25 (K): CA 57.916 57.916 58.704 -0.788 RESID 25 (K): CB 31.257 31.257 32.330 -1.073 RESID 26 (Y): N 119.946 119.946 116.394 3.552 RESID 26 (Y): HA 4.663 4.663 4.325 0.338 RESID 26 (Y): C 173.587 173.587 176.545 -2.958 RESID 26 (Y): CA 56.230 56.230 60.210 -3.980 RESID 26 (Y): CB 37.961 37.961 38.694 -0.733 RESID 26 (Y): H 9.450 9.450 7.746 1.704 RESID 27 (K): N 114.809 114.809 117.493 -2.684 RESID 27 (K): HA 5.106 5.106 4.584 0.522 RESID 27 (K): C 174.574 174.574 174.990 -0.416 RESID 27 (K): CA 54.987 54.987 54.948 0.039 RESID 27 (K): CB 38.777 38.777 35.382 3.395 RESID 27 (K): H 7.104 7.104 7.248 -0.144 RESID 28 (L): N 125.814 125.814 124.140 1.674 RESID 28 (L): HA 5.162 5.162 4.699 0.463 RESID 28 (L): C 175.852 175.852 175.566 0.286 RESID 28 (L): CA 52.752 52.752 53.808 -1.056 RESID 28 (L): CB 42.998 42.998 44.357 -1.359 RESID 28 (L): H 9.759 9.759 8.760 0.999 RESID 29 (S): N 120.926 120.926 120.502 0.424 RESID 29 (S): HA 4.552 4.552 4.768 -0.216 RESID 29 (S): C 174.361 174.361 174.929 -0.568 RESID 29 (S): CA 56.290 56.290 57.536 -1.246 RESID 29 (S): CB 65.304 65.304 65.389 -0.085 RESID 29 (S): H 9.919 9.919 8.213 1.706 RESID 30 (K): N 120.307 120.307 125.272 -4.965 RESID 30 (K): HA 3.838 3.838 3.916 -0.078 RESID 30 (K): C 177.758 177.758 177.623 0.135 RESID 30 (K): CA 61.317 61.317 60.298 1.019 RESID 30 (K): CB 32.135 32.135 32.271 -0.136 RESID 30 (K): H 8.874 8.874 9.051 -0.177 RESID 31 (K): N 118.292 118.292 118.468 -0.176 RESID 31 (K): HA 3.904 3.904 4.006 -0.102 RESID 31 (K): C 178.651 178.651 178.942 -0.291 RESID 31 (K): CA 59.383 59.383 60.023 -0.640 RESID 31 (K): CB 33.096 33.096 31.891 1.205 RESID 31 (K): H 7.940 7.940 8.456 -0.516 RESID 32 (E): N 119.337 119.337 119.267 0.070 RESID 32 (E): HA 3.907 3.907 4.057 -0.150 RESID 32 (E): C 178.422 178.422 179.281 -0.859 RESID 32 (E): CA 58.785 58.785 59.030 -0.245 RESID 32 (E): CB 30.997 30.997 29.452 1.545 RESID 32 (E): H 7.535 7.535 7.531 0.004 RESID 33 (L): N 119.503 119.503 121.648 -2.145 RESID 33 (L): HA 3.910 3.910 4.058 -0.148 RESID 33 (L): C 177.573 177.573 178.213 -0.640 RESID 33 (L): CA 57.722 57.722 58.287 -0.565 RESID 33 (L): CB 41.534 41.534 41.964 -0.430 RESID 33 (L): H 9.098 9.098 8.193 0.905 RESID 34 (K): N 119.138 119.138 118.716 0.422 RESID 34 (K): HA 3.647 3.647 3.856 -0.209 RESID 34 (K): C 177.325 177.325 178.780 -1.455 RESID 34 (K): CA 60.654 60.654 60.441 0.213 RESID 34 (K): CB 32.005 32.005 32.035 -0.030 RESID 34 (K): H 8.276 8.276 8.683 -0.407 RESID 35 (E): N 117.517 117.517 120.073 -2.556 RESID 35 (E): HA 3.963 3.963 4.072 -0.109 RESID 35 (E): C 178.742 178.742 179.139 -0.397 RESID 35 (E): CA 59.515 59.515 59.315 0.200 RESID 35 (E): CB 29.050 29.050 29.771 -0.721 RESID 35 (E): H 7.757 7.757 7.602 0.155 RESID 36 (L): N 124.513 124.513 121.686 2.827 RESID 36 (L): HA 2.684 2.684 4.056 -1.372 RESID 36 (L): C 178.503 178.503 178.503 0.000 RESID 36 (L): CA 59.820 59.820 58.252 1.568 RESID 36 (L): CB 41.987 41.987 41.986 0.001 RESID 36 (L): H 8.336 8.336 8.046 0.290 RESID 37 (L): N 118.901 118.901 118.548 0.353 RESID 37 (L): HA 3.725 3.725 3.946 -0.221 RESID 37 (L): C 178.529 178.529 179.591 -1.062 RESID 37 (L): CA 58.365 58.365 58.219 0.146 RESID 37 (L): CB 41.793 41.793 40.648 1.145 RESID 37 (L): H 8.696 8.696 8.414 0.282 RESID 38 (Q): N 114.582 114.582 118.003 -3.421 RESID 38 (Q): HA 3.959 3.959 4.060 -0.101 RESID 38 (Q): C 177.534 177.534 178.578 -1.044 RESID 38 (Q): CA 58.597 58.597 58.934 -0.337 RESID 38 (Q): CB 29.202 29.202 28.862 0.340 RESID 38 (Q): H 8.535 8.535 8.424 0.111 RESID 39 (T): N 110.032 110.032 114.060 -4.028 RESID 39 (T): HA 4.241 4.241 4.238 0.003 RESID 39 (T): C 176.324 176.324 175.998 0.326 RESID 39 (T): CA 64.792 64.792 65.695 -0.903 RESID 39 (T): CB 70.020 70.020 69.067 0.953 RESID 39 (T): H 7.874 7.874 8.154 -0.280 RESID 40 (E): N 117.312 117.312 118.854 -1.542 RESID 40 (E): HA 4.761 4.761 4.283 0.478 RESID 40 (E): C 177.746 177.746 176.984 0.762 RESID 40 (E): CA 56.382 56.382 57.324 -0.942 RESID 40 (E): CB 31.675 31.675 30.358 1.317 RESID 40 (E): H 8.453 8.453 8.146 0.307 RESID 41 (L): N 121.084 121.084 119.862 1.222 RESID 41 (L): HA 5.012 5.012 4.606 0.406 RESID 41 (L): C 176.802 176.802 178.401 -1.599 RESID 41 (L): CA 52.675 52.675 53.480 -0.805 RESID 41 (L): CB 43.709 43.709 43.066 0.643 RESID 41 (L): H 7.676 7.676 8.053 -0.377 RESID 42 (S): N 116.572 116.572 118.498 -1.926 RESID 42 (S): HA 4.042 4.042 4.093 -0.051 RESID 42 (S): CA 61.686 61.686 61.437 0.249 RESID 42 (S): CB 62.736 62.736 62.830 -0.094 RESID 42 (S): H 8.259 8.259 8.950 -0.691 RESID 43 (G): N 111.411 111.411 109.804 1.607 RESID 43 (G): C 175.539 175.539 176.170 -0.631 RESID 43 (G): CA 46.183 46.183 46.274 -0.091 RESID 43 (G): H 8.856 8.856 8.478 0.378 RESID 44 (F): N 122.411 122.411 124.201 -1.790 RESID 44 (F): HA 4.346 4.346 4.073 0.273 RESID 44 (F): C 176.886 176.886 177.202 -0.316 RESID 44 (F): CA 59.861 59.861 61.273 -1.412 RESID 44 (F): CB 39.639 39.639 39.260 0.379 RESID 44 (F): H 7.966 7.966 8.098 -0.132 RESID 45 (L): N 119.373 119.373 120.391 -1.018 RESID 45 (L): HA 3.911 3.911 3.945 -0.034 RESID 45 (L): C 178.141 178.141 178.437 -0.296 RESID 45 (L): CA 56.394 56.394 57.942 -1.548 RESID 45 (L): CB 41.920 41.920 41.531 0.389 RESID 45 (L): H 8.175 8.175 8.476 -0.301 RESID 46 (D): N 119.841 119.841 119.033 0.808 RESID 46 (D): HA 4.365 4.365 4.245 0.120 RESID 46 (D): C 176.755 176.755 177.254 -0.499 RESID 46 (D): CA 55.543 55.543 56.527 -0.984 RESID 46 (D): CB 40.858 40.858 40.518 0.340 RESID 46 (D): H 8.305 8.305 8.449 -0.144 RESID 47 (A): N 120.823 120.823 120.370 0.453 RESID 47 (A): HA 4.143 4.143 3.982 0.161 RESID 47 (A): C 177.771 177.771 177.985 -0.214 RESID 47 (A): CA 52.886 52.886 53.639 -0.753 RESID 47 (A): CB 18.707 18.707 18.095 0.613 RESID 47 (A): H 7.569 7.569 7.383 0.186 RESID 48 (Q): N 116.276 116.276 117.135 -0.859 RESID 48 (Q): HA 4.114 4.114 4.069 0.045 RESID 48 (Q): CA 55.241 55.241 56.076 -0.835 RESID 48 (Q): CB 28.419 28.419 29.062 -0.643 RESID 48 (Q): H 7.630 7.630 7.298 0.332 RESID 49 (K): HA 4.110 4.110 3.955 0.155 RESID 49 (K): C 176.043 176.043 178.275 -2.232 RESID 49 (K): CA 56.708 56.708 59.389 -2.680 RESID 49 (K): CB 32.161 32.161 31.843 0.318 RESID 50 (D): N 118.661 118.661 121.030 -2.369 RESID 50 (D): HA 4.612 4.612 4.360 0.252 RESID 50 (D): C 176.379 176.379 178.400 -2.021 RESID 50 (D): CA 53.995 53.995 56.854 -2.859 RESID 50 (D): CB 41.931 41.931 39.818 2.113 RESID 50 (D): H 8.000 8.000 8.195 -0.195 RESID 51 (V): N 121.056 121.056 120.735 0.321 RESID 51 (V): HA 3.958 3.958 3.729 0.229 RESID 51 (V): C 176.124 176.124 177.539 -1.415 RESID 51 (V): CA 63.570 63.570 65.201 -1.631 RESID 51 (V): CB 32.255 32.255 31.317 0.938 RESID 51 (V): H 8.241 8.241 7.889 0.352 RESID 52 (D): N 121.216 121.216 120.863 0.353 RESID 52 (D): HA 4.754 4.754 4.304 0.450 RESID 52 (D): C 176.362 176.362 178.077 -1.715 RESID 52 (D): CA 53.842 53.842 57.079 -3.237 RESID 52 (D): CB 40.388 40.388 40.426 -0.038 RESID 52 (D): H 8.436 8.436 8.092 0.344 RESID 53 (A): N 123.401 123.401 122.531 0.870 RESID 53 (A): HA 3.924 3.924 4.074 -0.150 RESID 53 (A): C 179.199 179.199 179.447 -0.248 RESID 53 (A): CA 55.207 55.207 54.820 0.387 RESID 53 (A): CB 19.297 19.297 18.195 1.102 RESID 53 (A): H 7.781 7.781 8.004 -0.223 RESID 54 (V): N 116.110 116.110 118.853 -2.743 RESID 54 (V): HA 3.449 3.449 3.643 -0.194 RESID 54 (V): C 176.334 176.334 177.322 -0.988 RESID 54 (V): CA 66.250 66.250 65.629 0.621 RESID 54 (V): CB 30.937 30.937 31.275 -0.338 RESID 54 (V): H 8.306 8.306 8.080 0.226 RESID 55 (D): N 120.466 120.466 118.755 1.711 RESID 55 (D): HA 4.153 4.153 4.386 -0.233 RESID 55 (D): C 178.319 178.319 178.679 -0.360 RESID 55 (D): CA 57.583 57.583 57.396 0.187 RESID 55 (D): CB 40.838 40.838 40.048 0.790 RESID 55 (D): H 7.689 7.689 8.044 -0.355 RESID 56 (K): N 119.074 119.074 119.074 0.000 RESID 56 (K): HA 3.966 3.966 4.059 -0.093 RESID 56 (K): C 178.703 178.703 179.278 -0.575 RESID 56 (K): CA 58.769 58.769 59.179 -0.410 RESID 56 (K): CB 32.441 32.441 32.672 -0.231 RESID 56 (K): H 7.645 7.645 7.342 0.303 RESID 57 (V): N 119.756 119.756 116.446 3.310 RESID 57 (V): HA 3.719 3.719 3.786 -0.067 RESID 57 (V): C 177.546 177.546 177.392 0.154 RESID 57 (V): CA 65.891 65.891 65.402 0.489 RESID 57 (V): CB 31.639 31.639 31.517 0.122 RESID 57 (V): H 7.933 7.933 8.115 -0.182 RESID 58 (M): N 118.541 118.541 119.958 -1.417 RESID 58 (M): HA 3.928 3.928 4.015 -0.087 RESID 58 (M): C 176.937 176.937 177.569 -0.632 RESID 58 (M): CA 58.527 58.527 59.574 -1.047 RESID 58 (M): CB 31.330 31.330 32.257 -0.927 RESID 58 (M): H 8.443 8.443 7.853 0.590 RESID 59 (K): N 116.084 116.084 116.455 -0.371 RESID 59 (K): HA 3.915 3.915 3.973 -0.058 RESID 59 (K): C 178.797 178.797 178.018 0.779 RESID 59 (K): CA 58.934 58.934 59.113 -0.179 RESID 59 (K): CB 32.476 32.476 31.949 0.527 RESID 59 (K): H 7.639 7.639 7.965 -0.326 RESID 60 (E): N 117.190 117.190 117.339 -0.149 RESID 60 (E): HA 4.029 4.029 4.084 -0.055 RESID 60 (E): C 178.130 178.130 178.509 -0.379 RESID 60 (E): CA 58.244 58.244 58.265 -0.021 RESID 60 (E): CB 29.912 29.912 29.768 0.144 RESID 60 (E): H 7.615 7.615 7.558 0.057 RESID 61 (L): N 116.051 116.051 116.975 -0.924 RESID 61 (L): HA 4.348 4.348 4.097 0.251 RESID 61 (L): C 178.840 178.840 177.533 1.307 RESID 61 (L): CA 55.238 55.238 56.595 -1.357 RESID 61 (L): CB 44.032 44.032 42.320 1.712 RESID 61 (L): H 8.051 8.051 7.285 0.766 RESID 62 (D): N 116.893 116.893 117.917 -1.024 RESID 62 (D): HA 4.687 4.687 4.811 -0.124 RESID 62 (D): C 176.520 176.520 176.381 0.139 RESID 62 (D): CA 53.378 53.378 53.213 0.165 RESID 62 (D): CB 38.836 38.836 41.004 -2.168 RESID 62 (D): H 8.037 8.037 7.955 0.082 RESID 63 (E): N 129.208 129.208 124.631 4.577 RESID 63 (E): HA 4.035 4.035 4.016 0.019 RESID 63 (E): C 177.453 177.453 178.036 -0.583 RESID 63 (E): CA 58.563 58.563 58.372 0.191 RESID 63 (E): CB 30.373 30.373 29.909 0.464 RESID 63 (E): H 8.367 8.367 8.397 -0.030 RESID 64 (N): N 112.618 112.618 118.332 -5.714 RESID 64 (N): HA 4.728 4.728 4.540 0.188 RESID 64 (N): C 176.408 176.408 176.298 0.110 RESID 64 (N): CA 51.871 51.871 54.763 -2.892 RESID 64 (N): CB 37.189 37.189 38.673 -1.484 RESID 64 (N): H 8.003 8.003 8.095 -0.092 RESID 65 (G): N 109.111 109.111 105.663 3.448 RESID 65 (G): C 174.875 174.875 174.501 0.374 RESID 65 (G): CA 47.387 47.387 45.642 1.746 RESID 65 (G): H 7.559 7.559 8.966 -1.407 RESID 66 (D): N 119.196 119.196 119.504 -0.308 RESID 66 (D): HA 4.530 4.530 4.407 0.123 RESID 66 (D): C 177.275 177.275 177.775 -0.500 RESID 66 (D): CA 53.200 53.200 54.377 -1.177 RESID 66 (D): CB 40.371 40.371 40.637 -0.266 RESID 66 (D): H 8.130 8.130 7.848 0.282 RESID 67 (G): N 113.254 113.254 109.018 4.236 RESID 67 (G): C 172.520 172.520 173.516 -0.996 RESID 67 (G): CA 45.550 45.550 44.953 0.597 RESID 67 (G): H 10.301 10.301 8.341 1.960 RESID 68 (E): N 117.002 117.002 119.820 -2.818 RESID 68 (E): HA 4.805 4.805 4.604 0.201 RESID 68 (E): C 175.151 175.151 175.234 -0.083 RESID 68 (E): CA 54.428 54.428 55.061 -0.633 RESID 68 (E): CB 36.146 36.146 32.409 3.737 RESID 68 (E): H 7.739 7.739 8.800 -1.061 RESID 69 (V): N 125.146 125.146 122.076 3.070 RESID 69 (V): HA 5.235 5.235 4.608 0.627 RESID 69 (V): C 175.901 175.901 174.764 1.137 RESID 69 (V): CA 61.072 61.072 61.626 -0.554 RESID 69 (V): H 9.408 9.408 8.077 1.331 RESID 70 (D): N 129.208 129.208 125.324 3.884 RESID 70 (D): HA 5.146 5.146 4.896 0.250 RESID 70 (D): C 174.952 174.952 176.910 -1.958 RESID 70 (D): CA 52.410 52.410 52.197 0.214 RESID 70 (D): CB 41.555 41.555 44.140 -2.585 RESID 70 (D): H 9.119 9.119 7.917 1.202 RESID 71 (F): N 118.382 118.382 124.430 -6.048 RESID 71 (F): HA 2.903 2.903 3.673 -0.770 RESID 71 (F): C 176.522 176.522 176.851 -0.329 RESID 71 (F): CA 63.578 63.578 62.407 1.171 RESID 71 (F): CB 39.374 39.374 39.389 -0.015 RESID 71 (F): H 8.963 8.963 8.904 0.059 RESID 72 (Q): N 116.673 116.673 117.796 -1.123 RESID 72 (Q): HA 3.692 3.692 3.940 -0.248 RESID 72 (Q): C 178.083 178.083 178.232 -0.149 RESID 72 (Q): CA 59.574 59.574 59.758 -0.183 RESID 72 (Q): CB 28.265 28.265 28.091 0.174 RESID 72 (Q): H 8.037 8.037 8.897 -0.860 RESID 73 (E): N 120.169 120.169 119.641 0.528 RESID 73 (E): HA 4.093 4.093 4.008 0.085 RESID 73 (E): C 178.561 178.561 178.797 -0.236 RESID 73 (E): CA 58.482 58.482 59.068 -0.586 RESID 73 (E): CB 30.260 30.260 29.573 0.687 RESID 73 (E): H 8.309 8.309 7.664 0.645 RESID 74 (Y): N 121.466 121.466 121.604 -0.138 RESID 74 (Y): HA 4.101 4.101 4.090 0.011 RESID 74 (Y): C 176.482 176.482 177.373 -0.891 RESID 74 (Y): CA 59.609 59.609 61.609 -2.000 RESID 74 (Y): CB 37.748 37.748 38.577 -0.829 RESID 74 (Y): H 8.343 8.343 8.421 -0.078 RESID 75 (V): N 120.342 120.342 118.883 1.459 RESID 75 (V): HA 2.901 2.901 3.371 -0.470 RESID 75 (V): C 176.555 176.555 177.343 -0.788 RESID 75 (V): CA 66.186 66.186 66.755 -0.569 RESID 75 (V): CB 30.737 30.737 31.720 -0.983 RESID 75 (V): H 8.091 8.091 7.962 0.129 RESID 76 (V): N 120.251 120.251 117.529 2.722 RESID 76 (V): HA 3.426 3.426 3.694 -0.268 RESID 76 (V): C 178.699 178.699 177.215 1.484 RESID 76 (V): CA 66.793 66.793 65.971 0.822 RESID 76 (V): CB 31.213 31.213 31.340 -0.128 RESID 76 (V): H 7.112 7.112 7.175 -0.063 RESID 77 (L): N 120.890 120.890 121.363 -0.473 RESID 77 (L): HA 4.025 4.025 3.912 0.113 RESID 77 (L): C 177.341 177.341 178.308 -0.967 RESID 77 (L): CA 57.770 57.770 58.231 -0.461 RESID 77 (L): CB 40.531 40.531 41.726 -1.195 RESID 77 (L): H 6.855 6.855 7.762 -0.907 RESID 78 (V): N 116.928 116.928 114.531 2.397 RESID 78 (V): HA 3.133 3.133 3.530 -0.397 RESID 78 (V): C 179.122 179.122 177.354 1.768 RESID 78 (V): CA 66.706 66.706 65.801 0.905 RESID 78 (V): CB 31.498 31.498 31.028 0.470 RESID 78 (V): H 7.537 7.537 7.810 -0.273 RESID 79 (A): N 124.419 124.419 122.897 1.522 RESID 79 (A): HA 3.675 3.675 3.970 -0.295 RESID 79 (A): C 178.181 178.181 179.021 -0.840 RESID 79 (A): CA 55.995 55.995 54.750 1.245 RESID 79 (A): CB 17.776 17.776 18.108 -0.332 RESID 79 (A): H 8.957 8.957 7.504 1.453 RESID 80 (A): N 120.115 120.115 121.089 -0.974 RESID 80 (A): HA 4.043 4.043 4.054 -0.011 RESID 80 (A): C 181.807 181.807 179.714 2.093 RESID 80 (A): CA 55.227 55.227 54.766 0.462 RESID 80 (A): CB 17.980 17.980 18.379 -0.399 RESID 80 (A): H 7.741 7.741 7.606 0.135 RESID 81 (L): N 119.224 119.224 118.048 1.176 RESID 81 (L): HA 4.027 4.027 3.980 0.047 RESID 81 (L): C 179.136 179.136 179.108 0.028 RESID 81 (L): CA 57.433 57.433 57.847 -0.414 RESID 81 (L): CB 41.522 41.522 41.565 -0.043 RESID 81 (L): H 8.560 8.560 7.527 1.033 RESID 82 (T): N 120.053 120.053 115.396 4.657 RESID 82 (T): HA 3.872 3.872 3.946 -0.074 RESID 82 (T): C 176.529 176.529 176.523 0.006 RESID 82 (T): CA 68.249 68.249 66.585 1.663 RESID 82 (T): CB 67.693 67.693 68.211 -0.518 RESID 82 (T): H 8.469 8.469 8.128 0.341 RESID 83 (V): N 122.690 122.690 119.994 2.696 RESID 83 (V): HA 3.705 3.705 3.720 -0.015 RESID 83 (V): C 177.733 177.733 177.195 0.538 RESID 83 (V): CA 67.323 67.323 66.151 1.172 RESID 83 (V): CB 31.789 31.789 31.245 0.544 RESID 83 (V): H 8.166 8.166 7.328 0.838 RESID 84 (A): N 121.367 121.367 122.039 -0.672 RESID 84 (A): HA 4.136 4.136 4.070 0.066 RESID 84 (A): C 180.067 180.067 179.532 0.535 RESID 84 (A): CA 55.212 55.212 55.234 -0.022 RESID 84 (A): CB 17.784 17.784 18.139 -0.354 RESID 84 (A): H 7.801 7.801 7.817 -0.016 RESID 85 (M): N 119.810 119.810 118.553 1.257 RESID 85 (M): HA 4.014 4.014 4.160 -0.146 RESID 85 (M): C 177.664 177.664 178.083 -0.419 RESID 85 (M): CA 58.977 58.977 59.027 -0.050 RESID 85 (M): CB 33.632 33.632 32.441 1.191 RESID 85 (M): H 8.339 8.339 7.657 0.682 RESID 86 (N): N 119.167 119.167 118.177 0.990 RESID 86 (N): HA 4.184 4.184 4.446 -0.262 RESID 86 (N): C 176.387 176.387 177.642 -1.255 RESID 86 (N): CA 57.472 57.472 56.708 0.764 RESID 86 (N): CB 39.739 39.739 38.228 1.510 RESID 86 (N): H 8.371 8.371 7.847 0.524 RESID 87 (N): N 116.751 116.751 118.531 -1.780 RESID 87 (N): HA 4.402 4.402 4.512 -0.110 RESID 87 (N): C 176.573 176.573 177.758 -1.185 RESID 87 (N): CA 55.092 55.092 56.316 -1.224 RESID 87 (N): CB 37.756 37.756 38.723 -0.967 RESID 87 (N): H 8.117 8.117 7.760 0.357 RESID 88 (F): N 119.016 119.016 121.276 -2.260 RESID 88 (F): HA 4.287 4.287 4.224 0.063 RESID 88 (F): C 176.952 176.952 177.724 -0.772 RESID 88 (F): CA 59.797 59.797 61.270 -1.473 RESID 88 (F): CB 38.996 38.996 39.149 -0.153 RESID 88 (F): H 7.894 7.894 8.373 -0.479 RESID 89 (F): N 117.551 117.551 120.725 -3.174 RESID 89 (F): HA 4.202 4.202 4.165 0.037 RESID 89 (F): C 176.774 176.774 177.719 -0.945 RESID 89 (F): CA 59.363 59.363 61.850 -2.487 RESID 89 (F): CB 39.596 39.596 39.199 0.397 RESID 89 (F): H 7.992 7.992 9.080 -1.088 RESID 90 (W): N 118.708 118.708 120.923 -2.215 RESID 90 (W): HA 4.508 4.508 4.302 0.206 RESID 90 (W): C 176.595 176.595 177.190 -0.595 RESID 90 (W): CA 57.796 57.796 60.288 -2.492 RESID 90 (W): CB 29.647 29.647 29.383 0.264 RESID 90 (W): H 7.940 7.940 7.745 0.195 RESID 91 (E): N 120.380 120.380 118.515 1.865 RESID 91 (E): HA 4.160 4.160 3.933 0.227 RESID 91 (E): CA 57.098 57.098 58.026 -0.928 RESID 91 (E): CB 29.881 29.881 29.586 0.295 RESID 91 (E): H 7.866 7.866 7.708 0.158 RESID 92 (N): HA 4.664 4.664 4.604 0.060 RESID 92 (N): C 173.973 173.973 173.120 0.853 RESID 92 (N): CA 53.122 53.122 53.047 0.076 RESID 92 (N): CB 39.144 39.144 39.363 -0.219 N HA C CA CB H RESID 3 (E): -4.557 0.049 1.192 0.445 0.127 0.350 RESID 4 (L): -0.541 0.102 0.338 -0.675 0.805 1.195 RESID 5 (E): 1.254 0.005 0.779 0.255 0.254 -0.165 RESID 6 (T): -0.487 -0.043 -0.275 -0.433 0.134 0.254 RESID 7 (A): 1.406 -0.018 ----- 1.002 -0.326 -0.061 RESID 8 (M): -1.041 -0.302 ----- 2.081 1.551 0.034 RESID 9 (E): -1.199 -0.137 0.532 0.229 0.466 0.104 RESID 10 (T): 1.062 0.000 -0.952 1.105 0.307 0.970 RESID 11 (L): -1.093 -0.238 1.792 1.077 0.367 0.193 RESID 12 (I): -0.119 0.326 -0.309 0.330 1.949 0.203 RESID 13 (N): 3.238 -0.070 1.074 0.013 -0.476 1.134 RESID 14 (V): 2.594 -0.285 -1.401 0.480 0.861 0.911 RESID 15 (F): -6.256 -0.454 0.172 0.366 0.332 -1.470 RESID 16 (H): -3.248 0.541 -0.676 -1.657 -1.135 -0.621 RESID 17 (A): 1.554 0.075 -0.732 -1.016 -0.288 -0.277 RESID 18 (H): -3.776 0.193 -2.634 -2.768 3.050 -1.369 RESID 19 (S): -2.184 -0.502 -0.361 0.212 -1.650 0.389 RESID 20 (G): 1.877 ----- -1.407 -0.943 ----- -0.195 RESID 21 (K): 1.743 -0.127 0.038 1.014 -0.213 -0.503 RESID 22 (E): -1.734 0.175 ----- -1.102 0.636 2.012 RESID 23 (G): ----- ----- ----- 0.466 ----- ----- RESID 25 (K): ----- 0.143 -1.116 -0.788 -1.073 ----- RESID 26 (Y): 3.552 0.338 -2.958 -3.980 -0.733 1.704 RESID 27 (K): -2.684 0.522 -0.416 0.039 3.395 -0.144 RESID 28 (L): 1.674 0.463 0.286 -1.056 -1.359 0.999 RESID 29 (S): 0.424 -0.216 -0.568 -1.246 -0.085 1.706 RESID 30 (K): -4.965 -0.078 0.135 1.019 -0.136 -0.177 RESID 31 (K): -0.176 -0.102 -0.291 -0.640 1.205 -0.516 RESID 32 (E): 0.070 -0.150 -0.859 -0.245 1.545 0.004 RESID 33 (L): -2.145 -0.148 -0.640 -0.565 -0.430 0.905 RESID 34 (K): 0.422 -0.209 -1.455 0.213 -0.030 -0.407 RESID 35 (E): -2.556 -0.109 -0.397 0.200 -0.721 0.155 RESID 36 (L): 2.827 -1.372 0.000 1.568 0.001 0.290 RESID 37 (L): 0.353 -0.221 -1.062 0.146 1.145 0.282 RESID 38 (Q): -3.421 -0.101 -1.044 -0.337 0.340 0.111 RESID 39 (T): -4.028 0.003 0.326 -0.903 0.953 -0.280 RESID 40 (E): -1.542 0.478 0.762 -0.942 1.317 0.307 RESID 41 (L): 1.222 0.406 -1.599 -0.805 0.643 -0.377 RESID 42 (S): -1.926 -0.051 ----- 0.249 -0.094 -0.691 RESID 43 (G): 1.607 ----- -0.631 -0.091 ----- 0.378 RESID 44 (F): -1.790 0.273 -0.316 -1.412 0.379 -0.132 RESID 45 (L): -1.018 -0.034 -0.296 -1.548 0.389 -0.301 RESID 46 (D): 0.808 0.120 -0.499 -0.984 0.340 -0.144 RESID 47 (A): 0.453 0.161 -0.214 -0.753 0.613 0.186 RESID 48 (Q): -0.859 0.045 ----- -0.835 -0.643 0.332 RESID 49 (K): ----- 0.155 -2.232 -2.680 0.318 ----- RESID 50 (D): -2.369 0.252 -2.021 -2.859 2.113 -0.195 RESID 51 (V): 0.321 0.229 -1.415 -1.631 0.938 0.352 RESID 52 (D): 0.353 0.450 -1.715 -3.237 -0.038 0.344 RESID 53 (A): 0.870 -0.150 -0.248 0.387 1.102 -0.223 RESID 54 (V): -2.743 -0.194 -0.988 0.621 -0.338 0.226 RESID 55 (D): 1.711 -0.233 -0.360 0.187 0.790 -0.355 RESID 56 (K): 0.000 -0.093 -0.575 -0.410 -0.231 0.303 RESID 57 (V): 3.310 -0.067 0.154 0.489 0.122 -0.182 RESID 58 (M): -1.417 -0.087 -0.632 -1.047 -0.927 0.590 RESID 59 (K): -0.371 -0.058 0.779 -0.179 0.527 -0.326 RESID 60 (E): -0.149 -0.055 -0.379 -0.021 0.144 0.057 RESID 61 (L): -0.924 0.251 1.307 -1.357 1.712 0.766 RESID 62 (D): -1.024 -0.124 0.139 0.165 -2.168 0.082 RESID 63 (E): 4.577 0.019 -0.583 0.191 0.464 -0.030 RESID 64 (N): -5.714 0.188 0.110 -2.892 -1.484 -0.092 RESID 65 (G): 3.448 ----- 0.374 1.746 ----- -1.407 RESID 66 (D): -0.308 0.123 -0.500 -1.177 -0.266 0.282 RESID 67 (G): 4.236 ----- -0.996 0.597 ----- 1.960 RESID 68 (E): -2.818 0.201 -0.083 -0.633 3.737 -1.061 RESID 69 (V): 3.070 0.627 1.137 -0.554 ----- 1.331 RESID 70 (D): 3.884 0.250 -1.958 0.214 -2.585 1.202 RESID 71 (F): -6.048 -0.770 -0.329 1.171 -0.015 0.059 RESID 72 (Q): -1.123 -0.248 -0.149 -0.183 0.174 -0.860 RESID 73 (E): 0.528 0.085 -0.236 -0.586 0.687 0.645 RESID 74 (Y): -0.138 0.011 -0.891 -2.000 -0.829 -0.078 RESID 75 (V): 1.459 -0.470 -0.788 -0.569 -0.983 0.129 RESID 76 (V): 2.722 -0.268 1.484 0.822 -0.128 -0.063 RESID 77 (L): -0.473 0.113 -0.967 -0.461 -1.195 -0.907 RESID 78 (V): 2.397 -0.397 1.768 0.905 0.470 -0.273 RESID 79 (A): 1.522 -0.295 -0.840 1.245 -0.332 1.453 RESID 80 (A): -0.974 -0.011 2.093 0.462 -0.399 0.135 RESID 81 (L): 1.176 0.047 0.028 -0.414 -0.043 1.033 RESID 82 (T): 4.657 -0.074 0.006 1.663 -0.518 0.341 RESID 83 (V): 2.696 -0.015 0.538 1.172 0.544 0.838 RESID 84 (A): -0.672 0.066 0.535 -0.022 -0.354 -0.016 RESID 85 (M): 1.257 -0.146 -0.419 -0.050 1.191 0.682 RESID 86 (N): 0.990 -0.262 -1.255 0.764 1.510 0.524 RESID 87 (N): -1.780 -0.110 -1.185 -1.224 -0.967 0.357 RESID 88 (F): -2.260 0.063 -0.772 -1.473 -0.153 -0.479 RESID 89 (F): -3.174 0.037 -0.945 -2.487 0.397 -1.088 RESID 90 (W): -2.215 0.206 -0.595 -2.492 0.264 0.195 RESID 91 (E): 1.865 0.227 ----- -0.928 0.295 0.158 RESID 92 (N): ----- 0.060 0.853 0.076 -0.219 ----- DATA CS_STAT_INFO N RMS: 2.434 ppm Count: 85 Average Difference: 0.175 +/- 2.442 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 95 Average Difference: -0.011 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 1.011 ppm Count: 83 Average Difference: 0.342 +/- 0.957 ppm DATA CS_STAT_INFO CA RMS: 1.222 ppm Count: 90 Average Difference: 0.352 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.075 ppm Count: 84 Average Difference: -0.200 +/- 1.062 ppm DATA CS_STAT_INFO HN RMS: 0.717 ppm Count: 85 Average Difference: -0.161 +/- 0.703 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.730 4.730 4.486 0.244 RESID 2 (S): C 175.229 175.229 175.933 -0.704 RESID 2 (S): CA 57.378 57.378 57.279 0.099 RESID 2 (S): CB 65.034 65.034 64.671 0.363 RESID 3 (E): N 123.610 123.610 121.838 1.772 RESID 3 (E): HA 4.117 4.117 4.112 0.005 RESID 3 (E): C 179.399 179.399 179.019 0.380 RESID 3 (E): CA 60.354 60.354 59.435 0.919 RESID 3 (E): CB 29.500 29.500 29.157 0.343 RESID 3 (E): H 9.471 9.471 9.077 0.394 RESID 4 (L): N 119.878 119.878 121.122 -1.244 RESID 4 (L): HA 4.086 4.086 4.090 -0.004 RESID 4 (L): C 178.328 178.328 178.659 -0.331 RESID 4 (L): CA 58.080 58.080 57.779 0.301 RESID 4 (L): CB 42.693 42.693 41.833 0.860 RESID 4 (L): H 8.801 8.801 7.940 0.861 RESID 5 (E): N 118.960 118.960 118.978 -0.018 RESID 5 (E): HA 3.996 3.996 3.987 0.009 RESID 5 (E): C 179.039 179.039 178.698 0.341 RESID 5 (E): CA 60.008 60.008 59.705 0.304 RESID 5 (E): CB 29.486 29.486 29.654 -0.168 RESID 5 (E): H 8.285 8.285 7.824 0.461 RESID 6 (T): N 116.120 116.120 116.492 -0.372 RESID 6 (T): HA 3.998 3.998 4.012 -0.014 RESID 6 (T): C 176.342 176.342 176.664 -0.322 RESID 6 (T): CA 66.497 66.497 66.556 -0.060 RESID 6 (T): CB 68.598 68.598 68.769 -0.171 RESID 6 (T): H 8.361 8.361 8.116 0.245 RESID 7 (A): N 126.233 126.233 124.202 2.031 RESID 7 (A): HA 4.199 4.199 4.162 0.037 RESID 7 (A): CA 55.685 55.685 54.690 0.995 RESID 7 (A): CB 18.083 18.083 18.536 -0.453 RESID 7 (A): H 8.093 8.093 8.150 -0.057 RESID 8 (M): N 117.521 117.521 118.488 -0.967 RESID 8 (M): HA 3.819 3.819 4.124 -0.305 RESID 8 (M): CA 60.880 60.880 58.758 2.122 RESID 8 (M): CB 34.270 34.270 32.739 1.531 RESID 8 (M): H 8.260 8.260 8.268 -0.008 RESID 9 (E): N 117.889 117.889 119.078 -1.189 RESID 9 (E): HA 3.911 3.911 4.040 -0.129 RESID 9 (E): C 178.952 178.952 178.440 0.512 RESID 9 (E): CA 59.875 59.875 59.596 0.279 RESID 9 (E): CB 29.650 29.650 29.186 0.463 RESID 9 (E): H 8.277 8.277 8.208 0.069 RESID 10 (T): N 118.101 118.101 116.520 1.581 RESID 10 (T): HA 4.074 4.074 4.235 -0.161 RESID 10 (T): C 175.547 175.547 176.518 -0.971 RESID 10 (T): CA 67.390 67.390 66.322 1.068 RESID 10 (T): CB 68.717 68.717 68.623 0.094 RESID 10 (T): H 8.386 8.386 7.387 0.999 RESID 11 (L): N 119.752 119.752 120.821 -1.069 RESID 11 (L): HA 3.942 3.942 4.187 -0.245 RESID 11 (L): C 180.890 180.890 179.071 1.819 RESID 11 (L): CA 59.187 59.187 58.140 1.047 RESID 11 (L): CB 41.810 41.810 41.455 0.356 RESID 11 (L): H 8.133 8.133 7.968 0.165 RESID 12 (I): N 119.545 119.545 119.734 -0.189 RESID 12 (I): HA 3.930 3.930 3.824 0.106 RESID 12 (I): C 177.898 177.898 178.057 -0.159 RESID 12 (I): CA 65.627 65.627 65.388 0.239 RESID 12 (I): CB 39.408 39.408 37.470 1.938 RESID 12 (I): H 7.707 7.707 7.631 0.076 RESID 13 (N): N 121.759 121.759 118.616 3.143 RESID 13 (N): HA 4.556 4.556 4.475 0.081 RESID 13 (N): C 178.891 178.891 177.831 1.060 RESID 13 (N): CA 56.390 56.390 56.818 -0.428 RESID 13 (N): CB 37.952 37.952 38.555 -0.603 RESID 13 (N): H 9.099 9.099 7.949 1.150 RESID 14 (V): N 120.595 120.595 117.752 2.843 RESID 14 (V): HA 3.815 3.815 3.932 -0.117 RESID 14 (V): C 177.122 177.122 177.268 -0.146 RESID 14 (V): CA 66.438 66.438 65.476 0.962 RESID 14 (V): CB 31.745 31.745 30.837 0.908 RESID 14 (V): H 8.982 8.982 7.992 0.990 RESID 15 (F): N 117.585 117.585 122.814 -5.229 RESID 15 (F): HA 3.464 3.464 3.903 -0.439 RESID 15 (F): C 177.288 177.288 177.147 0.141 RESID 15 (F): CA 62.665 62.665 62.565 0.100 RESID 15 (F): CB 39.294 39.294 38.997 0.297 RESID 15 (F): H 6.989 6.989 8.618 -1.629 RESID 16 (H): N 114.928 114.928 120.006 -5.078 RESID 16 (H): HA 4.792 4.792 4.208 0.584 RESID 16 (H): C 177.242 177.242 177.369 -0.127 RESID 16 (H): CA 58.296 58.296 59.789 -1.493 RESID 16 (H): CB 28.385 28.385 29.906 -1.521 RESID 16 (H): H 7.815 7.815 9.072 -1.257 RESID 17 (A): N 123.335 123.335 120.987 2.348 RESID 17 (A): HA 4.029 4.029 3.863 0.166 RESID 17 (A): C 178.803 178.803 179.390 -0.587 RESID 17 (A): CA 54.061 54.061 55.098 -1.037 RESID 17 (A): CB 17.780 17.780 18.024 -0.244 RESID 17 (A): H 8.109 8.109 8.167 -0.058 RESID 18 (H): N 113.591 113.591 118.048 -4.457 RESID 18 (H): HA 4.378 4.378 4.196 0.182 RESID 18 (H): C 175.536 175.536 177.467 -1.931 RESID 18 (H): CA 57.392 57.392 58.983 -1.591 RESID 18 (H): CB 32.540 32.540 29.684 2.856 RESID 18 (H): H 7.049 7.049 8.308 -1.259 RESID 19 (S): N 113.634 113.634 114.081 -0.447 RESID 19 (S): HA 3.656 3.656 4.167 -0.511 RESID 19 (S): C 176.740 176.740 176.966 -0.226 RESID 19 (S): CA 61.272 61.272 60.487 0.785 RESID 19 (S): CB 61.235 61.235 62.684 -1.449 RESID 19 (S): H 8.465 8.465 7.988 0.477 RESID 20 (G): N 111.629 111.629 109.020 2.609 RESID 20 (G): C 173.486 173.486 175.277 -1.791 RESID 20 (G): CA 45.321 45.321 46.060 -0.739 RESID 20 (G): H 7.756 7.756 7.892 -0.136 RESID 21 (K): N 122.117 122.117 120.660 1.457 RESID 21 (K): HA 3.908 3.908 3.974 -0.066 RESID 21 (K): C 177.124 177.124 177.094 0.030 RESID 21 (K): CA 59.398 59.398 58.315 1.083 RESID 21 (K): CB 32.631 32.631 32.762 -0.131 RESID 21 (K): H 7.206 7.206 7.607 -0.401 RESID 22 (E): N 115.840 115.840 118.098 -2.258 RESID 22 (E): HA 4.656 4.656 4.389 0.267 RESID 22 (E): CA 54.156 54.156 55.317 -1.161 RESID 22 (E): CB 33.103 33.103 32.620 0.483 RESID 22 (E): H 9.370 9.370 7.213 2.157 RESID 23 (G): CA 45.829 45.829 44.774 1.055 RESID 25 (K): HA 4.285 4.285 3.988 0.297 RESID 25 (K): C 176.297 176.297 177.872 -1.575 RESID 25 (K): CA 57.916 57.916 59.065 -1.149 RESID 25 (K): CB 31.257 31.257 32.592 -1.335 RESID 26 (Y): N 119.946 119.946 115.962 3.984 RESID 26 (Y): HA 4.663 4.663 4.416 0.247 RESID 26 (Y): C 173.587 173.587 176.808 -3.221 RESID 26 (Y): CA 56.230 56.230 57.864 -1.634 RESID 26 (Y): CB 37.961 37.961 37.987 -0.026 RESID 26 (Y): H 9.450 9.450 7.984 1.466 RESID 27 (K): N 114.809 114.809 117.885 -3.076 RESID 27 (K): HA 5.106 5.106 4.604 0.502 RESID 27 (K): C 174.574 174.574 175.162 -0.588 RESID 27 (K): CA 54.987 54.987 55.033 -0.046 RESID 27 (K): CB 38.777 38.777 35.273 3.504 RESID 27 (K): H 7.104 7.104 7.262 -0.158 RESID 28 (L): N 125.814 125.814 123.736 2.078 RESID 28 (L): HA 5.162 5.162 4.716 0.446 RESID 28 (L): C 175.852 175.852 175.432 0.420 RESID 28 (L): CA 52.752 52.752 53.853 -1.101 RESID 28 (L): CB 42.998 42.998 44.641 -1.643 RESID 28 (L): H 9.759 9.759 8.696 1.063 RESID 29 (S): N 120.926 120.926 119.792 1.134 RESID 29 (S): HA 4.552 4.552 4.740 -0.188 RESID 29 (S): C 174.361 174.361 175.473 -1.112 RESID 29 (S): CA 56.290 56.290 56.486 -0.196 RESID 29 (S): CB 65.304 65.304 65.052 0.253 RESID 29 (S): H 9.919 9.919 8.031 1.888 RESID 30 (K): N 120.307 120.307 127.339 -7.032 RESID 30 (K): HA 3.838 3.838 3.987 -0.149 RESID 30 (K): C 177.758 177.758 178.070 -0.312 RESID 30 (K): CA 61.317 61.317 60.430 0.887 RESID 30 (K): CB 32.135 32.135 32.436 -0.301 RESID 30 (K): H 8.874 8.874 9.098 -0.224 RESID 31 (K): N 118.292 118.292 118.697 -0.405 RESID 31 (K): HA 3.904 3.904 4.023 -0.119 RESID 31 (K): C 178.651 178.651 178.907 -0.256 RESID 31 (K): CA 59.383 59.383 59.340 0.042 RESID 31 (K): CB 33.096 33.096 32.069 1.027 RESID 31 (K): H 7.940 7.940 7.773 0.167 RESID 32 (E): N 119.337 119.337 119.954 -0.617 RESID 32 (E): HA 3.907 3.907 4.248 -0.341 RESID 32 (E): C 178.422 178.422 179.184 -0.762 RESID 32 (E): CA 58.785 58.785 59.305 -0.520 RESID 32 (E): CB 30.997 30.997 29.667 1.330 RESID 32 (E): H 7.535 7.535 7.751 -0.216 RESID 33 (L): N 119.503 119.503 122.166 -2.663 RESID 33 (L): HA 3.910 3.910 4.049 -0.139 RESID 33 (L): C 177.573 177.573 178.322 -0.749 RESID 33 (L): CA 57.722 57.722 58.482 -0.760 RESID 33 (L): CB 41.534 41.534 42.096 -0.562 RESID 33 (L): H 9.098 9.098 8.398 0.700 RESID 34 (K): N 119.138 119.138 119.448 -0.310 RESID 34 (K): HA 3.647 3.647 3.864 -0.217 RESID 34 (K): C 177.325 177.325 178.546 -1.221 RESID 34 (K): CA 60.654 60.654 60.139 0.515 RESID 34 (K): CB 32.005 32.005 32.171 -0.166 RESID 34 (K): H 8.276 8.276 8.670 -0.394 RESID 35 (E): N 117.517 117.517 119.851 -2.334 RESID 35 (E): HA 3.963 3.963 4.087 -0.124 RESID 35 (E): C 178.742 178.742 178.963 -0.221 RESID 35 (E): CA 59.515 59.515 59.266 0.249 RESID 35 (E): CB 29.050 29.050 29.738 -0.688 RESID 35 (E): H 7.757 7.757 7.644 0.113 RESID 36 (L): N 124.513 124.513 121.547 2.966 RESID 36 (L): HA 2.684 2.684 3.838 -1.154 RESID 36 (L): C 178.503 178.503 178.467 0.036 RESID 36 (L): CA 59.820 59.820 58.026 1.794 RESID 36 (L): CB 41.987 41.987 41.565 0.422 RESID 36 (L): H 8.336 8.336 8.111 0.225 RESID 37 (L): N 118.901 118.901 118.470 0.431 RESID 37 (L): HA 3.725 3.725 3.975 -0.250 RESID 37 (L): C 178.529 178.529 179.416 -0.887 RESID 37 (L): CA 58.365 58.365 58.110 0.255 RESID 37 (L): CB 41.793 41.793 40.535 1.258 RESID 37 (L): H 8.696 8.696 8.441 0.255 RESID 38 (Q): N 114.582 114.582 119.132 -4.550 RESID 38 (Q): HA 3.959 3.959 4.010 -0.051 RESID 38 (Q): C 177.534 177.534 178.062 -0.528 RESID 38 (Q): CA 58.597 58.597 59.191 -0.594 RESID 38 (Q): CB 29.202 29.202 28.813 0.389 RESID 38 (Q): H 8.535 8.535 8.406 0.129 RESID 39 (T): N 110.032 110.032 113.792 -3.760 RESID 39 (T): HA 4.241 4.241 4.341 -0.101 RESID 39 (T): C 176.324 176.324 176.291 0.033 RESID 39 (T): CA 64.792 64.792 65.677 -0.885 RESID 39 (T): CB 70.020 70.020 68.848 1.172 RESID 39 (T): H 7.874 7.874 8.182 -0.308 RESID 40 (E): N 117.312 117.312 119.040 -1.728 RESID 40 (E): HA 4.761 4.761 4.293 0.468 RESID 40 (E): C 177.746 177.746 176.939 0.807 RESID 40 (E): CA 56.382 56.382 57.219 -0.837 RESID 40 (E): CB 31.675 31.675 30.345 1.330 RESID 40 (E): H 8.453 8.453 8.200 0.253 RESID 41 (L): N 121.084 121.084 121.119 -0.035 RESID 41 (L): HA 5.012 5.012 4.658 0.354 RESID 41 (L): C 176.802 176.802 177.594 -0.792 RESID 41 (L): CA 52.675 52.675 53.766 -1.091 RESID 41 (L): CB 43.709 43.709 44.050 -0.341 RESID 41 (L): H 7.676 7.676 7.874 -0.198 RESID 42 (S): N 116.572 116.572 122.346 -5.774 RESID 42 (S): HA 4.042 4.042 4.180 -0.138 RESID 42 (S): CA 61.686 61.686 60.896 0.790 RESID 42 (S): CB 62.736 62.736 62.285 0.451 RESID 42 (S): H 8.259 8.259 8.941 -0.682 RESID 43 (G): N 111.411 111.411 110.047 1.364 RESID 43 (G): C 175.539 175.539 176.176 -0.637 RESID 43 (G): CA 46.183 46.183 46.324 -0.141 RESID 43 (G): H 8.856 8.856 8.442 0.414 RESID 44 (F): N 122.411 122.411 123.741 -1.330 RESID 44 (F): HA 4.346 4.346 4.085 0.261 RESID 44 (F): C 176.886 176.886 177.239 -0.353 RESID 44 (F): CA 59.861 59.861 61.383 -1.522 RESID 44 (F): CB 39.639 39.639 39.237 0.402 RESID 44 (F): H 7.966 7.966 8.051 -0.085 RESID 45 (L): N 119.373 119.373 118.233 1.140 RESID 45 (L): HA 3.911 3.911 4.033 -0.122 RESID 45 (L): C 178.141 178.141 178.261 -0.120 RESID 45 (L): CA 56.394 56.394 58.140 -1.746 RESID 45 (L): CB 41.920 41.920 41.317 0.603 RESID 45 (L): H 8.175 8.175 8.338 -0.164 RESID 46 (D): N 119.841 119.841 116.524 3.317 RESID 46 (D): HA 4.365 4.365 4.505 -0.140 RESID 46 (D): C 176.755 176.755 176.382 0.373 RESID 46 (D): CA 55.543 55.543 53.543 2.000 RESID 46 (D): CB 40.858 40.858 39.464 1.394 RESID 46 (D): H 8.305 8.305 8.382 -0.077 RESID 47 (A): N 120.823 120.823 121.282 -0.459 RESID 47 (A): HA 4.143 4.143 3.861 0.282 RESID 47 (A): C 177.771 177.771 178.023 -0.252 RESID 47 (A): CA 52.886 52.886 53.709 -0.823 RESID 47 (A): CB 18.707 18.707 18.065 0.642 RESID 47 (A): H 7.569 7.569 7.457 0.112 RESID 48 (Q): N 116.276 116.276 117.773 -1.497 RESID 48 (Q): HA 4.114 4.114 4.083 0.031 RESID 48 (Q): CA 55.241 55.241 56.329 -1.088 RESID 48 (Q): CB 28.419 28.419 28.936 -0.517 RESID 48 (Q): H 7.630 7.630 7.513 0.117 RESID 49 (K): HA 4.110 4.110 3.993 0.117 RESID 49 (K): C 176.043 176.043 178.341 -2.298 RESID 49 (K): CA 56.708 56.708 59.403 -2.695 RESID 49 (K): CB 32.161 32.161 31.837 0.324 RESID 50 (D): N 118.661 118.661 121.070 -2.409 RESID 50 (D): HA 4.612 4.612 4.368 0.244 RESID 50 (D): C 176.379 176.379 178.409 -2.030 RESID 50 (D): CA 53.995 53.995 56.906 -2.911 RESID 50 (D): CB 41.931 41.931 39.816 2.115 RESID 50 (D): H 8.000 8.000 8.137 -0.137 RESID 51 (V): N 121.056 121.056 120.333 0.723 RESID 51 (V): HA 3.958 3.958 3.721 0.237 RESID 51 (V): C 176.124 176.124 177.096 -0.972 RESID 51 (V): CA 63.570 63.570 65.340 -1.770 RESID 51 (V): CB 32.255 32.255 31.414 0.841 RESID 51 (V): H 8.241 8.241 7.935 0.306 RESID 52 (D): N 121.216 121.216 120.907 0.309 RESID 52 (D): HA 4.754 4.754 4.317 0.437 RESID 52 (D): C 176.362 176.362 178.463 -2.101 RESID 52 (D): CA 53.842 53.842 57.318 -3.475 RESID 52 (D): CB 40.388 40.388 39.942 0.446 RESID 52 (D): H 8.436 8.436 8.179 0.257 RESID 53 (A): N 123.401 123.401 122.782 0.619 RESID 53 (A): HA 3.924 3.924 4.097 -0.173 RESID 53 (A): C 179.199 179.199 179.306 -0.107 RESID 53 (A): CA 55.207 55.207 54.790 0.417 RESID 53 (A): CB 19.297 19.297 18.183 1.114 RESID 53 (A): H 7.781 7.781 8.044 -0.263 RESID 54 (V): N 116.110 116.110 118.305 -2.195 RESID 54 (V): HA 3.449 3.449 3.581 -0.132 RESID 54 (V): C 176.334 176.334 177.051 -0.717 RESID 54 (V): CA 66.250 66.250 65.934 0.315 RESID 54 (V): CB 30.937 30.937 31.753 -0.816 RESID 54 (V): H 8.306 8.306 8.094 0.212 RESID 55 (D): N 120.466 120.466 119.189 1.277 RESID 55 (D): HA 4.153 4.153 4.459 -0.306 RESID 55 (D): C 178.319 178.319 178.626 -0.307 RESID 55 (D): CA 57.583 57.583 57.276 0.307 RESID 55 (D): CB 40.838 40.838 40.198 0.640 RESID 55 (D): H 7.689 7.689 8.110 -0.421 RESID 56 (K): N 119.074 119.074 119.752 -0.678 RESID 56 (K): HA 3.966 3.966 4.103 -0.137 RESID 56 (K): C 178.703 178.703 179.366 -0.663 RESID 56 (K): CA 58.769 58.769 58.775 -0.006 RESID 56 (K): CB 32.441 32.441 32.340 0.101 RESID 56 (K): H 7.645 7.645 7.270 0.375 RESID 57 (V): N 119.756 119.756 121.229 -1.473 RESID 57 (V): HA 3.719 3.719 3.745 -0.026 RESID 57 (V): C 177.546 177.546 177.115 0.431 RESID 57 (V): CA 65.891 65.891 65.104 0.787 RESID 57 (V): CB 31.639 31.639 31.808 -0.170 RESID 57 (V): H 7.933 7.933 8.279 -0.346 RESID 58 (M): N 118.541 118.541 117.414 1.127 RESID 58 (M): HA 3.928 3.928 4.055 -0.127 RESID 58 (M): C 176.937 176.937 178.104 -1.167 RESID 58 (M): CA 58.527 58.527 57.617 0.910 RESID 58 (M): CB 31.330 31.330 31.012 0.318 RESID 58 (M): H 8.443 8.443 7.687 0.756 RESID 59 (K): N 116.084 116.084 119.407 -3.323 RESID 59 (K): HA 3.915 3.915 3.932 -0.017 RESID 59 (K): C 178.797 178.797 178.318 0.479 RESID 59 (K): CA 58.934 58.934 59.711 -0.777 RESID 59 (K): CB 32.476 32.476 32.227 0.249 RESID 59 (K): H 7.639 7.639 7.673 -0.034 RESID 60 (E): N 117.190 117.190 117.772 -0.582 RESID 60 (E): HA 4.029 4.029 4.079 -0.050 RESID 60 (E): C 178.130 178.130 179.254 -1.124 RESID 60 (E): CA 58.244 58.244 58.625 -0.381 RESID 60 (E): CB 29.912 29.912 29.581 0.331 RESID 60 (E): H 7.615 7.615 7.662 -0.047 RESID 61 (L): N 116.051 116.051 118.893 -2.842 RESID 61 (L): HA 4.348 4.348 4.119 0.229 RESID 61 (L): C 178.840 178.840 178.267 0.573 RESID 61 (L): CA 55.238 55.238 56.995 -1.758 RESID 61 (L): CB 44.032 44.032 42.371 1.661 RESID 61 (L): H 8.051 8.051 7.381 0.670 RESID 62 (D): N 116.893 116.893 118.184 -1.291 RESID 62 (D): HA 4.687 4.687 5.152 -0.465 RESID 62 (D): C 176.520 176.520 176.703 -0.183 RESID 62 (D): CA 53.378 53.378 52.847 0.531 RESID 62 (D): CB 38.836 38.836 38.971 -0.135 RESID 62 (D): H 8.037 8.037 8.245 -0.208 RESID 63 (E): N 129.208 129.208 120.754 8.454 RESID 63 (E): HA 4.035 4.035 4.025 0.010 RESID 63 (E): C 177.453 177.453 177.576 -0.123 RESID 63 (E): CA 58.563 58.563 58.907 -0.344 RESID 63 (E): CB 30.373 30.373 29.540 0.833 RESID 63 (E): H 8.367 8.367 7.914 0.453 RESID 64 (N): N 112.618 112.618 116.368 -3.750 RESID 64 (N): HA 4.728 4.728 4.491 0.237 RESID 64 (N): C 176.408 176.408 176.440 -0.032 RESID 64 (N): CA 51.871 51.871 54.378 -2.507 RESID 64 (N): CB 37.189 37.189 38.691 -1.502 RESID 64 (N): H 8.003 8.003 8.335 -0.332 RESID 65 (G): N 109.111 109.111 106.881 2.230 RESID 65 (G): C 174.875 174.875 174.714 0.161 RESID 65 (G): CA 47.387 47.387 45.954 1.433 RESID 65 (G): H 7.559 7.559 8.082 -0.523 RESID 66 (D): N 119.196 119.196 119.556 -0.360 RESID 66 (D): HA 4.530 4.530 4.454 0.076 RESID 66 (D): C 177.275 177.275 177.706 -0.431 RESID 66 (D): CA 53.200 53.200 54.545 -1.345 RESID 66 (D): CB 40.371 40.371 40.054 0.317 RESID 66 (D): H 8.130 8.130 7.915 0.215 RESID 67 (G): N 113.254 113.254 106.724 6.530 RESID 67 (G): C 172.520 172.520 173.919 -1.399 RESID 67 (G): CA 45.550 45.550 45.122 0.428 RESID 67 (G): H 10.301 10.301 8.646 1.655 RESID 68 (E): N 117.002 117.002 119.167 -2.165 RESID 68 (E): HA 4.805 4.805 4.649 0.156 RESID 68 (E): C 175.151 175.151 175.140 0.011 RESID 68 (E): CA 54.428 54.428 54.752 -0.324 RESID 68 (E): CB 36.146 36.146 32.576 3.570 RESID 68 (E): H 7.739 7.739 8.703 -0.964 RESID 69 (V): N 125.146 125.146 122.220 2.926 RESID 69 (V): HA 5.235 5.235 4.646 0.589 RESID 69 (V): C 175.901 175.901 174.918 0.983 RESID 69 (V): CA 61.072 61.072 60.322 0.750 RESID 69 (V): H 9.408 9.408 8.002 1.406 RESID 70 (D): N 129.208 129.208 125.336 3.872 RESID 70 (D): HA 5.146 5.146 5.048 0.098 RESID 70 (D): C 174.952 174.952 177.135 -2.183 RESID 70 (D): CA 52.410 52.410 52.919 -0.509 RESID 70 (D): CB 41.555 41.555 43.838 -2.283 RESID 70 (D): H 9.119 9.119 7.909 1.210 RESID 71 (F): N 118.382 118.382 122.825 -4.443 RESID 71 (F): HA 2.903 2.903 3.556 -0.653 RESID 71 (F): C 176.522 176.522 177.207 -0.685 RESID 71 (F): CA 63.578 63.578 62.310 1.268 RESID 71 (F): CB 39.374 39.374 39.180 0.194 RESID 71 (F): H 8.963 8.963 8.821 0.142 RESID 72 (Q): N 116.673 116.673 117.900 -1.227 RESID 72 (Q): HA 3.692 3.692 3.944 -0.252 RESID 72 (Q): C 178.083 178.083 178.229 -0.146 RESID 72 (Q): CA 59.574 59.574 59.727 -0.153 RESID 72 (Q): CB 28.265 28.265 28.078 0.187 RESID 72 (Q): H 8.037 8.037 8.898 -0.861 RESID 73 (E): N 120.169 120.169 119.207 0.962 RESID 73 (E): HA 4.093 4.093 3.998 0.095 RESID 73 (E): C 178.561 178.561 178.807 -0.246 RESID 73 (E): CA 58.482 58.482 58.954 -0.472 RESID 73 (E): CB 30.260 30.260 29.506 0.754 RESID 73 (E): H 8.309 8.309 7.636 0.673 RESID 74 (Y): N 121.466 121.466 121.821 -0.355 RESID 74 (Y): HA 4.101 4.101 4.024 0.077 RESID 74 (Y): C 176.482 176.482 177.310 -0.828 RESID 74 (Y): CA 59.609 59.609 61.787 -2.178 RESID 74 (Y): CB 37.748 37.748 38.455 -0.707 RESID 74 (Y): H 8.343 8.343 8.319 0.024 RESID 75 (V): N 120.342 120.342 118.515 1.827 RESID 75 (V): HA 2.901 2.901 3.423 -0.522 RESID 75 (V): C 176.555 176.555 177.540 -0.985 RESID 75 (V): CA 66.186 66.186 65.986 0.201 RESID 75 (V): CB 30.737 30.737 31.606 -0.869 RESID 75 (V): H 8.091 8.091 7.923 0.168 RESID 76 (V): N 120.251 120.251 117.824 2.427 RESID 76 (V): HA 3.426 3.426 3.741 -0.315 RESID 76 (V): C 178.699 178.699 177.518 1.181 RESID 76 (V): CA 66.793 66.793 65.368 1.425 RESID 76 (V): CB 31.213 31.213 30.461 0.752 RESID 76 (V): H 7.112 7.112 7.284 -0.172 RESID 77 (L): N 120.890 120.890 121.932 -1.042 RESID 77 (L): HA 4.025 4.025 3.962 0.063 RESID 77 (L): C 177.341 177.341 178.707 -1.366 RESID 77 (L): CA 57.770 57.770 58.173 -0.403 RESID 77 (L): CB 40.531 40.531 41.585 -1.054 RESID 77 (L): H 6.855 6.855 7.796 -0.941 RESID 78 (V): N 116.928 116.928 115.380 1.548 RESID 78 (V): HA 3.133 3.133 3.611 -0.478 RESID 78 (V): C 179.122 179.122 177.700 1.422 RESID 78 (V): CA 66.706 66.706 65.432 1.274 RESID 78 (V): CB 31.498 31.498 30.155 1.343 RESID 78 (V): H 7.537 7.537 7.905 -0.368 RESID 79 (A): N 124.419 124.419 123.751 0.668 RESID 79 (A): HA 3.675 3.675 3.977 -0.302 RESID 79 (A): C 178.181 178.181 179.163 -0.982 RESID 79 (A): CA 55.995 55.995 54.876 1.119 RESID 79 (A): CB 17.776 17.776 18.155 -0.380 RESID 79 (A): H 8.957 8.957 7.619 1.338 RESID 80 (A): N 120.115 120.115 121.060 -0.945 RESID 80 (A): HA 4.043 4.043 4.055 -0.012 RESID 80 (A): C 181.807 181.807 179.771 2.036 RESID 80 (A): CA 55.227 55.227 54.809 0.418 RESID 80 (A): CB 17.980 17.980 18.299 -0.319 RESID 80 (A): H 7.741 7.741 7.994 -0.253 RESID 81 (L): N 119.224 119.224 117.797 1.427 RESID 81 (L): HA 4.027 4.027 3.937 0.090 RESID 81 (L): C 179.136 179.136 179.150 -0.014 RESID 81 (L): CA 57.433 57.433 57.452 -0.019 RESID 81 (L): CB 41.522 41.522 41.644 -0.122 RESID 81 (L): H 8.560 8.560 7.519 1.041 RESID 82 (T): N 120.053 120.053 115.386 4.667 RESID 82 (T): HA 3.872 3.872 3.922 -0.050 RESID 82 (T): C 176.529 176.529 176.570 -0.041 RESID 82 (T): CA 68.249 68.249 66.963 1.286 RESID 82 (T): CB 67.693 67.693 68.560 -0.867 RESID 82 (T): H 8.469 8.469 8.092 0.377 RESID 83 (V): N 122.690 122.690 120.481 2.209 RESID 83 (V): HA 3.705 3.705 3.659 0.046 RESID 83 (V): C 177.733 177.733 177.236 0.497 RESID 83 (V): CA 67.323 67.323 65.777 1.546 RESID 83 (V): CB 31.789 31.789 31.504 0.285 RESID 83 (V): H 8.166 8.166 7.394 0.772 RESID 84 (A): N 121.367 121.367 122.239 -0.872 RESID 84 (A): HA 4.136 4.136 4.065 0.071 RESID 84 (A): C 180.067 180.067 179.581 0.486 RESID 84 (A): CA 55.212 55.212 55.377 -0.165 RESID 84 (A): CB 17.784 17.784 18.236 -0.452 RESID 84 (A): H 7.801 7.801 7.836 -0.035 RESID 85 (M): N 119.810 119.810 118.530 1.280 RESID 85 (M): HA 4.014 4.014 4.318 -0.304 RESID 85 (M): C 177.664 177.664 178.294 -0.630 RESID 85 (M): CA 58.977 58.977 59.573 -0.596 RESID 85 (M): CB 33.632 33.632 32.481 1.151 RESID 85 (M): H 8.339 8.339 7.811 0.528 RESID 86 (N): N 119.167 119.167 118.063 1.104 RESID 86 (N): HA 4.184 4.184 4.455 -0.271 RESID 86 (N): C 176.387 176.387 177.582 -1.195 RESID 86 (N): CA 57.472 57.472 56.718 0.754 RESID 86 (N): CB 39.739 39.739 38.253 1.486 RESID 86 (N): H 8.371 8.371 7.883 0.488 RESID 87 (N): N 116.751 116.751 118.882 -2.131 RESID 87 (N): HA 4.402 4.402 4.461 -0.059 RESID 87 (N): C 176.573 176.573 177.994 -1.421 RESID 87 (N): CA 55.092 55.092 55.839 -0.747 RESID 87 (N): CB 37.756 37.756 38.115 -0.359 RESID 87 (N): H 8.117 8.117 7.785 0.332 RESID 88 (F): N 119.016 119.016 118.863 0.153 RESID 88 (F): HA 4.287 4.287 4.270 0.017 RESID 88 (F): C 176.952 176.952 178.534 -1.582 RESID 88 (F): CA 59.797 59.797 61.371 -1.575 RESID 88 (F): CB 38.996 38.996 38.849 0.147 RESID 88 (F): H 7.894 7.894 8.239 -0.345 RESID 89 (F): N 117.551 117.551 121.791 -4.240 RESID 89 (F): HA 4.202 4.202 4.164 0.038 RESID 89 (F): C 176.774 176.774 177.614 -0.840 RESID 89 (F): CA 59.363 59.363 61.593 -2.230 RESID 89 (F): CB 39.596 39.596 39.303 0.293 RESID 89 (F): H 7.992 7.992 8.794 -0.802 RESID 90 (W): N 118.708 118.708 120.037 -1.329 RESID 90 (W): HA 4.508 4.508 4.329 0.179 RESID 90 (W): C 176.595 176.595 177.045 -0.450 RESID 90 (W): CA 57.796 57.796 60.798 -3.002 RESID 90 (W): CB 29.647 29.647 29.272 0.375 RESID 90 (W): H 7.940 7.940 7.931 0.009 RESID 91 (E): N 120.380 120.380 117.754 2.626 RESID 91 (E): HA 4.160 4.160 4.094 0.066 RESID 91 (E): CA 57.098 57.098 58.165 -1.067 RESID 91 (E): CB 29.881 29.881 29.968 -0.087 RESID 91 (E): H 7.866 7.866 7.851 0.015 RESID 92 (N): HA 4.664 4.664 4.710 -0.046 RESID 92 (N): C 173.973 173.973 173.491 0.482 RESID 92 (N): CA 53.122 53.122 52.250 0.872 RESID 92 (N): CB 39.144 39.144 39.852 -0.708 N HA C CA CB H RESID 3 (E): 1.772 0.005 0.380 0.919 0.343 0.394 RESID 4 (L): -1.244 -0.004 -0.331 0.301 0.860 0.861 RESID 5 (E): -0.018 0.009 0.341 0.304 -0.168 0.461 RESID 6 (T): -0.372 -0.014 -0.322 -0.060 -0.171 0.245 RESID 7 (A): 2.031 0.037 ----- 0.995 -0.453 -0.057 RESID 8 (M): -0.967 -0.305 ----- 2.122 1.531 -0.008 RESID 9 (E): -1.189 -0.129 0.512 0.279 0.463 0.069 RESID 10 (T): 1.581 -0.161 -0.971 1.068 0.094 0.999 RESID 11 (L): -1.069 -0.245 1.819 1.047 0.356 0.165 RESID 12 (I): -0.189 0.106 -0.159 0.239 1.938 0.076 RESID 13 (N): 3.143 0.081 1.060 -0.428 -0.603 1.150 RESID 14 (V): 2.843 -0.117 -0.146 0.962 0.908 0.990 RESID 15 (F): -5.229 -0.439 0.141 0.100 0.297 -1.629 RESID 16 (H): -5.078 0.584 -0.127 -1.493 -1.521 -1.257 RESID 17 (A): 2.348 0.166 -0.587 -1.037 -0.244 -0.058 RESID 18 (H): -4.457 0.182 -1.931 -1.591 2.856 -1.259 RESID 19 (S): -0.447 -0.511 -0.226 0.785 -1.449 0.477 RESID 20 (G): 2.609 ----- -1.791 -0.739 ----- -0.136 RESID 21 (K): 1.457 -0.066 0.030 1.083 -0.131 -0.401 RESID 22 (E): -2.258 0.267 ----- -1.161 0.483 2.157 RESID 23 (G): ----- ----- ----- 1.055 ----- ----- RESID 25 (K): ----- 0.297 -1.575 -1.149 -1.335 ----- RESID 26 (Y): 3.984 0.247 -3.221 -1.634 -0.026 1.466 RESID 27 (K): -3.076 0.502 -0.588 -0.046 3.504 -0.158 RESID 28 (L): 2.078 0.446 0.420 -1.101 -1.643 1.063 RESID 29 (S): 1.134 -0.188 -1.112 -0.196 0.253 1.888 RESID 30 (K): -7.032 -0.149 -0.312 0.887 -0.301 -0.224 RESID 31 (K): -0.405 -0.119 -0.256 0.042 1.027 0.167 RESID 32 (E): -0.617 -0.341 -0.762 -0.520 1.330 -0.216 RESID 33 (L): -2.663 -0.139 -0.749 -0.760 -0.562 0.700 RESID 34 (K): -0.310 -0.217 -1.221 0.515 -0.166 -0.394 RESID 35 (E): -2.334 -0.124 -0.221 0.249 -0.688 0.113 RESID 36 (L): 2.966 -1.154 0.036 1.794 0.422 0.225 RESID 37 (L): 0.431 -0.250 -0.887 0.255 1.258 0.255 RESID 38 (Q): -4.550 -0.051 -0.528 -0.594 0.389 0.129 RESID 39 (T): -3.760 -0.101 0.033 -0.885 1.172 -0.308 RESID 40 (E): -1.728 0.468 0.807 -0.837 1.330 0.253 RESID 41 (L): -0.035 0.354 -0.792 -1.091 -0.341 -0.198 RESID 42 (S): -5.774 -0.138 ----- 0.790 0.451 -0.682 RESID 43 (G): 1.364 ----- -0.637 -0.141 ----- 0.414 RESID 44 (F): -1.330 0.261 -0.353 -1.522 0.402 -0.085 RESID 45 (L): 1.140 -0.122 -0.120 -1.746 0.603 -0.164 RESID 46 (D): 3.317 -0.140 0.373 2.000 1.394 -0.077 RESID 47 (A): -0.459 0.282 -0.252 -0.823 0.642 0.112 RESID 48 (Q): -1.497 0.031 ----- -1.088 -0.517 0.117 RESID 49 (K): ----- 0.117 -2.298 -2.695 0.324 ----- RESID 50 (D): -2.409 0.244 -2.030 -2.911 2.115 -0.137 RESID 51 (V): 0.723 0.237 -0.972 -1.770 0.841 0.306 RESID 52 (D): 0.309 0.437 -2.101 -3.475 0.446 0.257 RESID 53 (A): 0.619 -0.173 -0.107 0.417 1.114 -0.263 RESID 54 (V): -2.195 -0.132 -0.717 0.315 -0.816 0.212 RESID 55 (D): 1.277 -0.306 -0.307 0.307 0.640 -0.421 RESID 56 (K): -0.678 -0.137 -0.663 -0.006 0.101 0.375 RESID 57 (V): -1.473 -0.026 0.431 0.787 -0.170 -0.346 RESID 58 (M): 1.127 -0.127 -1.167 0.910 0.318 0.756 RESID 59 (K): -3.323 -0.017 0.479 -0.777 0.249 -0.034 RESID 60 (E): -0.582 -0.050 -1.124 -0.381 0.331 -0.047 RESID 61 (L): -2.842 0.229 0.573 -1.758 1.661 0.670 RESID 62 (D): -1.291 -0.465 -0.183 0.531 -0.135 -0.208 RESID 63 (E): 8.454 0.010 -0.123 -0.344 0.833 0.453 RESID 64 (N): -3.750 0.237 -0.032 -2.507 -1.502 -0.332 RESID 65 (G): 2.230 ----- 0.161 1.433 ----- -0.523 RESID 66 (D): -0.360 0.076 -0.431 -1.345 0.317 0.215 RESID 67 (G): 6.530 ----- -1.399 0.428 ----- 1.655 RESID 68 (E): -2.165 0.156 0.011 -0.324 3.570 -0.964 RESID 69 (V): 2.926 0.589 0.983 0.750 ----- 1.406 RESID 70 (D): 3.872 0.098 -2.183 -0.509 -2.283 1.210 RESID 71 (F): -4.443 -0.653 -0.685 1.268 0.194 0.142 RESID 72 (Q): -1.227 -0.252 -0.146 -0.153 0.187 -0.861 RESID 73 (E): 0.962 0.095 -0.246 -0.472 0.754 0.673 RESID 74 (Y): -0.355 0.077 -0.828 -2.178 -0.707 0.024 RESID 75 (V): 1.827 -0.522 -0.985 0.201 -0.869 0.168 RESID 76 (V): 2.427 -0.315 1.181 1.425 0.752 -0.172 RESID 77 (L): -1.042 0.063 -1.366 -0.403 -1.054 -0.941 RESID 78 (V): 1.548 -0.478 1.422 1.274 1.343 -0.368 RESID 79 (A): 0.668 -0.302 -0.982 1.119 -0.380 1.338 RESID 80 (A): -0.945 -0.012 2.036 0.418 -0.319 -0.253 RESID 81 (L): 1.427 0.090 -0.014 -0.019 -0.122 1.041 RESID 82 (T): 4.667 -0.050 -0.041 1.286 -0.867 0.377 RESID 83 (V): 2.209 0.046 0.497 1.546 0.285 0.772 RESID 84 (A): -0.872 0.071 0.486 -0.165 -0.452 -0.035 RESID 85 (M): 1.280 -0.304 -0.630 -0.596 1.151 0.528 RESID 86 (N): 1.104 -0.271 -1.195 0.754 1.486 0.488 RESID 87 (N): -2.131 -0.059 -1.421 -0.747 -0.359 0.332 RESID 88 (F): 0.153 0.017 -1.582 -1.575 0.147 -0.345 RESID 89 (F): -4.240 0.038 -0.840 -2.230 0.293 -0.802 RESID 90 (W): -1.329 0.179 -0.450 -3.002 0.375 0.009 RESID 91 (E): 2.626 0.066 ----- -1.067 -0.087 0.015 RESID 92 (N): ----- -0.046 0.482 0.872 -0.708 ----- DATA CS_STAT_INFO N RMS: 2.695 ppm Count: 85 Average Difference: 0.148 +/- 2.707 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 95 Average Difference: -0.003 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.996 ppm Count: 83 Average Difference: 0.403 +/- 0.916 ppm DATA CS_STAT_INFO CA RMS: 1.202 ppm Count: 90 Average Difference: 0.201 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 1.057 ppm Count: 84 Average Difference: -0.278 +/- 1.026 ppm DATA CS_STAT_INFO HN RMS: 0.694 ppm Count: 85 Average Difference: -0.165 +/- 0.679 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.730 4.730 4.237 0.493 RESID 2 (S): C 175.229 175.229 176.649 -1.420 RESID 2 (S): CA 57.378 57.378 60.161 -2.784 RESID 2 (S): CB 65.034 65.034 62.785 2.249 RESID 3 (E): N 123.610 123.610 121.367 2.243 RESID 3 (E): HA 4.117 4.117 4.084 0.033 RESID 3 (E): C 179.399 179.399 178.855 0.544 RESID 3 (E): CA 60.354 60.354 59.670 0.684 RESID 3 (E): CB 29.500 29.500 29.396 0.104 RESID 3 (E): H 9.471 9.471 8.619 0.852 RESID 4 (L): N 119.878 119.878 120.533 -0.655 RESID 4 (L): HA 4.086 4.086 4.033 0.053 RESID 4 (L): C 178.328 178.328 178.651 -0.323 RESID 4 (L): CA 58.080 58.080 57.642 0.438 RESID 4 (L): CB 42.693 42.693 41.870 0.823 RESID 4 (L): H 8.801 8.801 7.374 1.427 RESID 5 (E): N 118.960 118.960 119.044 -0.084 RESID 5 (E): HA 3.996 3.996 3.979 0.017 RESID 5 (E): C 179.039 179.039 179.047 -0.008 RESID 5 (E): CA 60.008 60.008 59.916 0.092 RESID 5 (E): CB 29.486 29.486 29.529 -0.042 RESID 5 (E): H 8.285 8.285 8.330 -0.045 RESID 6 (T): N 116.120 116.120 116.594 -0.474 RESID 6 (T): HA 3.998 3.998 4.036 -0.038 RESID 6 (T): C 176.342 176.342 176.579 -0.237 RESID 6 (T): CA 66.497 66.497 66.432 0.065 RESID 6 (T): CB 68.598 68.598 68.803 -0.205 RESID 6 (T): H 8.361 8.361 8.174 0.187 RESID 7 (A): N 126.233 126.233 124.874 1.359 RESID 7 (A): HA 4.199 4.199 4.158 0.041 RESID 7 (A): CA 55.685 55.685 54.752 0.933 RESID 7 (A): CB 18.083 18.083 18.487 -0.404 RESID 7 (A): H 8.093 8.093 8.058 0.035 RESID 8 (M): N 117.521 117.521 118.332 -0.811 RESID 8 (M): HA 3.819 3.819 4.117 -0.298 RESID 8 (M): CA 60.880 60.880 58.777 2.103 RESID 8 (M): CB 34.270 34.270 32.742 1.528 RESID 8 (M): H 8.260 8.260 8.403 -0.143 RESID 9 (E): N 117.889 117.889 118.680 -0.791 RESID 9 (E): HA 3.911 3.911 4.012 -0.101 RESID 9 (E): C 178.952 178.952 178.420 0.532 RESID 9 (E): CA 59.875 59.875 59.516 0.359 RESID 9 (E): CB 29.650 29.650 29.184 0.466 RESID 9 (E): H 8.277 8.277 8.002 0.275 RESID 10 (T): N 118.101 118.101 116.768 1.333 RESID 10 (T): HA 4.074 4.074 4.061 0.013 RESID 10 (T): C 175.547 175.547 176.426 -0.879 RESID 10 (T): CA 67.390 67.390 66.257 1.133 RESID 10 (T): CB 68.717 68.717 68.271 0.446 RESID 10 (T): H 8.386 8.386 7.406 0.980 RESID 11 (L): N 119.752 119.752 120.489 -0.737 RESID 11 (L): HA 3.942 3.942 4.147 -0.205 RESID 11 (L): C 180.890 180.890 179.096 1.794 RESID 11 (L): CA 59.187 59.187 57.993 1.194 RESID 11 (L): CB 41.810 41.810 41.264 0.546 RESID 11 (L): H 8.133 8.133 7.989 0.144 RESID 12 (I): N 119.545 119.545 119.672 -0.127 RESID 12 (I): HA 3.930 3.930 3.506 0.424 RESID 12 (I): C 177.898 177.898 177.753 0.145 RESID 12 (I): CA 65.627 65.627 65.146 0.481 RESID 12 (I): CB 39.408 39.408 37.309 2.099 RESID 12 (I): H 7.707 7.707 7.700 0.007 RESID 13 (N): N 121.759 121.759 118.315 3.444 RESID 13 (N): HA 4.556 4.556 4.540 0.016 RESID 13 (N): C 178.891 178.891 178.072 0.819 RESID 13 (N): CA 56.390 56.390 55.916 0.473 RESID 13 (N): CB 37.952 37.952 38.149 -0.197 RESID 13 (N): H 9.099 9.099 7.897 1.202 RESID 14 (V): N 120.595 120.595 118.269 2.326 RESID 14 (V): HA 3.815 3.815 3.698 0.117 RESID 14 (V): C 177.122 177.122 177.505 -0.383 RESID 14 (V): CA 66.438 66.438 66.128 0.310 RESID 14 (V): CB 31.745 31.745 30.863 0.882 RESID 14 (V): H 8.982 8.982 8.016 0.966 RESID 15 (F): N 117.585 117.585 122.745 -5.160 RESID 15 (F): HA 3.464 3.464 3.986 -0.522 RESID 15 (F): C 177.288 177.288 177.247 0.041 RESID 15 (F): CA 62.665 62.665 62.675 -0.010 RESID 15 (F): CB 39.294 39.294 39.047 0.247 RESID 15 (F): H 6.989 6.989 8.478 -1.489 RESID 16 (H): N 114.928 114.928 118.487 -3.559 RESID 16 (H): HA 4.792 4.792 4.227 0.565 RESID 16 (H): C 177.242 177.242 178.210 -0.968 RESID 16 (H): CA 58.296 58.296 58.510 -0.214 RESID 16 (H): CB 28.385 28.385 29.842 -1.457 RESID 16 (H): H 7.815 7.815 8.595 -0.780 RESID 17 (A): N 123.335 123.335 122.851 0.484 RESID 17 (A): HA 4.029 4.029 3.943 0.086 RESID 17 (A): C 178.803 178.803 179.138 -0.335 RESID 17 (A): CA 54.061 54.061 55.076 -1.015 RESID 17 (A): CB 17.780 17.780 17.899 -0.119 RESID 17 (A): H 8.109 8.109 8.306 -0.197 RESID 18 (H): N 113.591 113.591 117.128 -3.537 RESID 18 (H): HA 4.378 4.378 4.238 0.140 RESID 18 (H): C 175.536 175.536 178.116 -2.580 RESID 18 (H): CA 57.392 57.392 59.019 -1.627 RESID 18 (H): CB 32.540 32.540 29.473 3.067 RESID 18 (H): H 7.049 7.049 8.360 -1.311 RESID 19 (S): N 113.634 113.634 114.065 -0.431 RESID 19 (S): HA 3.656 3.656 4.535 -0.879 RESID 19 (S): C 176.740 176.740 176.527 0.213 RESID 19 (S): CA 61.272 61.272 60.804 0.468 RESID 19 (S): CB 61.235 61.235 62.657 -1.422 RESID 19 (S): H 8.465 8.465 8.023 0.442 RESID 20 (G): N 111.629 111.629 110.260 1.369 RESID 20 (G): C 173.486 173.486 175.276 -1.790 RESID 20 (G): CA 45.321 45.321 46.089 -0.768 RESID 20 (G): H 7.756 7.756 7.851 -0.095 RESID 21 (K): N 122.117 122.117 120.718 1.399 RESID 21 (K): HA 3.908 3.908 4.035 -0.127 RESID 21 (K): C 177.124 177.124 177.155 -0.031 RESID 21 (K): CA 59.398 59.398 58.396 1.002 RESID 21 (K): CB 32.631 32.631 32.855 -0.224 RESID 21 (K): H 7.206 7.206 7.732 -0.526 RESID 22 (E): N 115.840 115.840 118.278 -2.438 RESID 22 (E): HA 4.656 4.656 4.466 0.190 RESID 22 (E): CA 54.156 54.156 55.249 -1.093 RESID 22 (E): CB 33.103 33.103 32.767 0.337 RESID 22 (E): H 9.370 9.370 7.366 2.004 RESID 23 (G): CA 45.829 45.829 45.029 0.799 RESID 25 (K): HA 4.285 4.285 3.980 0.305 RESID 25 (K): C 176.297 176.297 177.288 -0.991 RESID 25 (K): CA 57.916 57.916 58.937 -1.020 RESID 25 (K): CB 31.257 31.257 32.341 -1.084 RESID 26 (Y): N 119.946 119.946 114.671 5.275 RESID 26 (Y): HA 4.663 4.663 4.367 0.296 RESID 26 (Y): C 173.587 173.587 176.823 -3.236 RESID 26 (Y): CA 56.230 56.230 59.717 -3.487 RESID 26 (Y): CB 37.961 37.961 38.044 -0.083 RESID 26 (Y): H 9.450 9.450 7.870 1.580 RESID 27 (K): N 114.809 114.809 117.761 -2.952 RESID 27 (K): HA 5.106 5.106 4.597 0.509 RESID 27 (K): C 174.574 174.574 175.032 -0.458 RESID 27 (K): CA 54.987 54.987 55.089 -0.102 RESID 27 (K): CB 38.777 38.777 35.002 3.775 RESID 27 (K): H 7.104 7.104 7.516 -0.412 RESID 28 (L): N 125.814 125.814 126.165 -0.351 RESID 28 (L): HA 5.162 5.162 4.827 0.335 RESID 28 (L): C 175.852 175.852 175.803 0.049 RESID 28 (L): CA 52.752 52.752 52.745 0.007 RESID 28 (L): CB 42.998 42.998 43.455 -0.457 RESID 28 (L): H 9.759 9.759 8.785 0.974 RESID 29 (S): N 120.926 120.926 121.340 -0.414 RESID 29 (S): HA 4.552 4.552 4.831 -0.279 RESID 29 (S): C 174.361 174.361 175.392 -1.031 RESID 29 (S): CA 56.290 56.290 57.079 -0.789 RESID 29 (S): CB 65.304 65.304 66.047 -0.743 RESID 29 (S): H 9.919 9.919 8.262 1.657 RESID 30 (K): N 120.307 120.307 124.144 -3.837 RESID 30 (K): HA 3.838 3.838 3.938 -0.100 RESID 30 (K): C 177.758 177.758 178.388 -0.630 RESID 30 (K): CA 61.317 61.317 60.602 0.715 RESID 30 (K): CB 32.135 32.135 32.447 -0.312 RESID 30 (K): H 8.874 8.874 9.139 -0.265 RESID 31 (K): N 118.292 118.292 118.574 -0.282 RESID 31 (K): HA 3.904 3.904 3.987 -0.083 RESID 31 (K): C 178.651 178.651 178.687 -0.036 RESID 31 (K): CA 59.383 59.383 59.644 -0.261 RESID 31 (K): CB 33.096 33.096 32.119 0.977 RESID 31 (K): H 7.940 7.940 8.391 -0.451 RESID 32 (E): N 119.337 119.337 119.032 0.305 RESID 32 (E): HA 3.907 3.907 4.023 -0.116 RESID 32 (E): C 178.422 178.422 179.133 -0.711 RESID 32 (E): CA 58.785 58.785 59.112 -0.327 RESID 32 (E): CB 30.997 30.997 29.572 1.425 RESID 32 (E): H 7.535 7.535 7.543 -0.008 RESID 33 (L): N 119.503 119.503 121.692 -2.189 RESID 33 (L): HA 3.910 3.910 4.084 -0.174 RESID 33 (L): C 177.573 177.573 178.148 -0.575 RESID 33 (L): CA 57.722 57.722 58.235 -0.513 RESID 33 (L): CB 41.534 41.534 42.025 -0.491 RESID 33 (L): H 9.098 9.098 8.225 0.873 RESID 34 (K): N 119.138 119.138 119.443 -0.305 RESID 34 (K): HA 3.647 3.647 3.873 -0.226 RESID 34 (K): C 177.325 177.325 178.760 -1.435 RESID 34 (K): CA 60.654 60.654 60.201 0.453 RESID 34 (K): CB 32.005 32.005 32.283 -0.278 RESID 34 (K): H 8.276 8.276 8.630 -0.354 RESID 35 (E): N 117.517 117.517 119.410 -1.893 RESID 35 (E): HA 3.963 3.963 4.069 -0.106 RESID 35 (E): C 178.742 178.742 179.123 -0.381 RESID 35 (E): CA 59.515 59.515 59.238 0.277 RESID 35 (E): CB 29.050 29.050 29.644 -0.594 RESID 35 (E): H 7.757 7.757 7.814 -0.057 RESID 36 (L): N 124.513 124.513 121.879 2.634 RESID 36 (L): HA 2.684 2.684 3.852 -1.168 RESID 36 (L): C 178.503 178.503 178.391 0.112 RESID 36 (L): CA 59.820 59.820 58.130 1.690 RESID 36 (L): CB 41.987 41.987 41.987 -0.000 RESID 36 (L): H 8.336 8.336 8.197 0.139 RESID 37 (L): N 118.901 118.901 118.940 -0.039 RESID 37 (L): HA 3.725 3.725 4.031 -0.306 RESID 37 (L): C 178.529 178.529 179.456 -0.927 RESID 37 (L): CA 58.365 58.365 58.100 0.265 RESID 37 (L): CB 41.793 41.793 40.797 0.995 RESID 37 (L): H 8.696 8.696 8.398 0.298 RESID 38 (Q): N 114.582 114.582 118.651 -4.069 RESID 38 (Q): HA 3.959 3.959 4.058 -0.099 RESID 38 (Q): C 177.534 177.534 177.897 -0.363 RESID 38 (Q): CA 58.597 58.597 58.796 -0.199 RESID 38 (Q): CB 29.202 29.202 28.842 0.360 RESID 38 (Q): H 8.535 8.535 8.447 0.088 RESID 39 (T): N 110.032 110.032 114.533 -4.501 RESID 39 (T): HA 4.241 4.241 4.354 -0.113 RESID 39 (T): C 176.324 176.324 175.770 0.554 RESID 39 (T): CA 64.792 64.792 65.182 -0.390 RESID 39 (T): CB 70.020 70.020 69.042 0.978 RESID 39 (T): H 7.874 7.874 8.151 -0.277 RESID 40 (E): N 117.312 117.312 119.090 -1.778 RESID 40 (E): HA 4.761 4.761 4.234 0.527 RESID 40 (E): C 177.746 177.746 176.964 0.782 RESID 40 (E): CA 56.382 56.382 57.883 -1.501 RESID 40 (E): CB 31.675 31.675 30.382 1.293 RESID 40 (E): H 8.453 8.453 8.047 0.406 RESID 41 (L): N 121.084 121.084 119.635 1.449 RESID 41 (L): HA 5.012 5.012 4.542 0.470 RESID 41 (L): C 176.802 176.802 178.161 -1.359 RESID 41 (L): CA 52.675 52.675 53.800 -1.125 RESID 41 (L): CB 43.709 43.709 43.231 0.478 RESID 41 (L): H 7.676 7.676 8.113 -0.437 RESID 42 (S): N 116.572 116.572 119.062 -2.490 RESID 42 (S): HA 4.042 4.042 4.107 -0.065 RESID 42 (S): CA 61.686 61.686 61.308 0.378 RESID 42 (S): CB 62.736 62.736 62.771 -0.035 RESID 42 (S): H 8.259 8.259 8.911 -0.652 RESID 43 (G): N 111.411 111.411 109.799 1.612 RESID 43 (G): C 175.539 175.539 175.704 -0.165 RESID 43 (G): CA 46.183 46.183 46.285 -0.102 RESID 43 (G): H 8.856 8.856 8.378 0.478 RESID 44 (F): N 122.411 122.411 122.862 -0.451 RESID 44 (F): HA 4.346 4.346 4.033 0.313 RESID 44 (F): C 176.886 176.886 176.741 0.145 RESID 44 (F): CA 59.861 59.861 61.309 -1.448 RESID 44 (F): CB 39.639 39.639 39.323 0.316 RESID 44 (F): H 7.966 7.966 7.769 0.197 RESID 45 (L): N 119.373 119.373 117.885 1.488 RESID 45 (L): HA 3.911 3.911 4.159 -0.248 RESID 45 (L): C 178.141 178.141 177.703 0.438 RESID 45 (L): CA 56.394 56.394 57.654 -1.260 RESID 45 (L): CB 41.920 41.920 41.937 -0.017 RESID 45 (L): H 8.175 8.175 8.186 -0.011 RESID 46 (D): N 119.841 119.841 117.354 2.487 RESID 46 (D): HA 4.365 4.365 4.715 -0.350 RESID 46 (D): C 176.755 176.755 176.847 -0.092 RESID 46 (D): CA 55.543 55.543 54.671 0.872 RESID 46 (D): CB 40.858 40.858 40.593 0.265 RESID 46 (D): H 8.305 8.305 7.564 0.741 RESID 47 (A): N 120.823 120.823 122.327 -1.504 RESID 47 (A): HA 4.143 4.143 3.901 0.242 RESID 47 (A): C 177.771 177.771 178.483 -0.712 RESID 47 (A): CA 52.886 52.886 54.412 -1.526 RESID 47 (A): CB 18.707 18.707 18.272 0.435 RESID 47 (A): H 7.569 7.569 8.109 -0.540 RESID 48 (Q): N 116.276 116.276 118.390 -2.114 RESID 48 (Q): HA 4.114 4.114 3.747 0.367 RESID 48 (Q): CA 55.241 55.241 58.596 -3.356 RESID 48 (Q): CB 28.419 28.419 27.638 0.781 RESID 48 (Q): H 7.630 7.630 8.401 -0.771 RESID 49 (K): HA 4.110 4.110 4.009 0.101 RESID 49 (K): C 176.043 176.043 178.685 -2.642 RESID 49 (K): CA 56.708 56.708 58.882 -2.174 RESID 49 (K): CB 32.161 32.161 31.465 0.696 RESID 50 (D): N 118.661 118.661 121.503 -2.842 RESID 50 (D): HA 4.612 4.612 4.365 0.247 RESID 50 (D): C 176.379 176.379 178.839 -2.460 RESID 50 (D): CA 53.995 53.995 56.647 -2.652 RESID 50 (D): CB 41.931 41.931 39.816 2.115 RESID 50 (D): H 8.000 8.000 7.864 0.136 RESID 51 (V): N 121.056 121.056 120.401 0.655 RESID 51 (V): HA 3.958 3.958 3.717 0.241 RESID 51 (V): C 176.124 176.124 176.776 -0.652 RESID 51 (V): CA 63.570 63.570 65.592 -2.022 RESID 51 (V): CB 32.255 32.255 31.308 0.947 RESID 51 (V): H 8.241 8.241 8.417 -0.176 RESID 52 (D): N 121.216 121.216 120.201 1.015 RESID 52 (D): HA 4.754 4.754 4.348 0.406 RESID 52 (D): C 176.362 176.362 178.051 -1.689 RESID 52 (D): CA 53.842 53.842 56.989 -3.147 RESID 52 (D): CB 40.388 40.388 39.273 1.115 RESID 52 (D): H 8.436 8.436 8.214 0.222 RESID 53 (A): N 123.401 123.401 121.848 1.553 RESID 53 (A): HA 3.924 3.924 4.077 -0.153 RESID 53 (A): C 179.199 179.199 179.429 -0.230 RESID 53 (A): CA 55.207 55.207 54.626 0.581 RESID 53 (A): CB 19.297 19.297 18.168 1.129 RESID 53 (A): H 7.781 7.781 7.948 -0.167 RESID 54 (V): N 116.110 116.110 118.749 -2.639 RESID 54 (V): HA 3.449 3.449 3.590 -0.141 RESID 54 (V): C 176.334 176.334 177.182 -0.848 RESID 54 (V): CA 66.250 66.250 66.419 -0.169 RESID 54 (V): CB 30.937 30.937 31.947 -1.010 RESID 54 (V): H 8.306 8.306 7.830 0.476 RESID 55 (D): N 120.466 120.466 119.004 1.462 RESID 55 (D): HA 4.153 4.153 4.386 -0.233 RESID 55 (D): C 178.319 178.319 178.845 -0.526 RESID 55 (D): CA 57.583 57.583 57.253 0.330 RESID 55 (D): CB 40.838 40.838 40.198 0.640 RESID 55 (D): H 7.689 7.689 8.081 -0.392 RESID 56 (K): N 119.074 119.074 119.217 -0.143 RESID 56 (K): HA 3.966 3.966 4.082 -0.116 RESID 56 (K): C 178.703 178.703 179.273 -0.570 RESID 56 (K): CA 58.769 58.769 59.200 -0.431 RESID 56 (K): CB 32.441 32.441 32.593 -0.152 RESID 56 (K): H 7.645 7.645 7.338 0.307 RESID 57 (V): N 119.756 119.756 117.655 2.101 RESID 57 (V): HA 3.719 3.719 3.863 -0.144 RESID 57 (V): C 177.546 177.546 177.564 -0.018 RESID 57 (V): CA 65.891 65.891 65.343 0.548 RESID 57 (V): CB 31.639 31.639 31.074 0.565 RESID 57 (V): H 7.933 7.933 8.247 -0.314 RESID 58 (M): N 118.541 118.541 119.363 -0.822 RESID 58 (M): HA 3.928 3.928 4.106 -0.178 RESID 58 (M): C 176.937 176.937 178.490 -1.553 RESID 58 (M): CA 58.527 58.527 58.186 0.341 RESID 58 (M): CB 31.330 31.330 30.992 0.338 RESID 58 (M): H 8.443 8.443 7.761 0.682 RESID 59 (K): N 116.084 116.084 118.875 -2.791 RESID 59 (K): HA 3.915 3.915 3.953 -0.038 RESID 59 (K): C 178.797 178.797 178.253 0.544 RESID 59 (K): CA 58.934 58.934 59.307 -0.373 RESID 59 (K): CB 32.476 32.476 32.224 0.252 RESID 59 (K): H 7.639 7.639 8.028 -0.389 RESID 60 (E): N 117.190 117.190 117.324 -0.134 RESID 60 (E): HA 4.029 4.029 4.173 -0.144 RESID 60 (E): C 178.130 178.130 178.694 -0.564 RESID 60 (E): CA 58.244 58.244 58.019 0.225 RESID 60 (E): CB 29.912 29.912 29.799 0.113 RESID 60 (E): H 7.615 7.615 7.741 -0.126 RESID 61 (L): N 116.051 116.051 118.197 -2.146 RESID 61 (L): HA 4.348 4.348 4.138 0.210 RESID 61 (L): C 178.840 178.840 177.779 1.061 RESID 61 (L): CA 55.238 55.238 56.902 -1.664 RESID 61 (L): CB 44.032 44.032 42.451 1.581 RESID 61 (L): H 8.051 8.051 7.885 0.166 RESID 62 (D): N 116.893 116.893 117.330 -0.437 RESID 62 (D): HA 4.687 4.687 4.680 0.007 RESID 62 (D): C 176.520 176.520 177.187 -0.667 RESID 62 (D): CA 53.378 53.378 53.400 -0.022 RESID 62 (D): CB 38.836 38.836 41.384 -2.548 RESID 62 (D): H 8.037 8.037 7.937 0.100 RESID 63 (E): N 129.208 129.208 128.824 0.384 RESID 63 (E): HA 4.035 4.035 4.082 -0.047 RESID 63 (E): C 177.453 177.453 177.047 0.406 RESID 63 (E): CA 58.563 58.563 58.846 -0.283 RESID 63 (E): CB 30.373 30.373 30.021 0.352 RESID 63 (E): H 8.367 8.367 8.723 -0.356 RESID 64 (N): N 112.618 112.618 115.801 -3.183 RESID 64 (N): HA 4.728 4.728 4.740 -0.012 RESID 64 (N): C 176.408 176.408 176.167 0.241 RESID 64 (N): CA 51.871 51.871 52.072 -0.201 RESID 64 (N): CB 37.189 37.189 37.876 -0.687 RESID 64 (N): H 8.003 8.003 7.925 0.078 RESID 65 (G): N 109.111 109.111 108.506 0.605 RESID 65 (G): C 174.875 174.875 175.179 -0.304 RESID 65 (G): CA 47.387 47.387 46.586 0.801 RESID 65 (G): H 7.559 7.559 7.662 -0.103 RESID 66 (D): N 119.196 119.196 118.976 0.220 RESID 66 (D): HA 4.530 4.530 4.330 0.200 RESID 66 (D): C 177.275 177.275 178.031 -0.756 RESID 66 (D): CA 53.200 53.200 54.681 -1.481 RESID 66 (D): CB 40.371 40.371 41.255 -0.884 RESID 66 (D): H 8.130 8.130 8.378 -0.248 RESID 67 (G): N 113.254 113.254 108.599 4.655 RESID 67 (G): C 172.520 172.520 173.375 -0.855 RESID 67 (G): CA 45.550 45.550 44.963 0.587 RESID 67 (G): H 10.301 10.301 8.376 1.925 RESID 68 (E): N 117.002 117.002 119.725 -2.723 RESID 68 (E): HA 4.805 4.805 4.634 0.171 RESID 68 (E): C 175.151 175.151 175.232 -0.081 RESID 68 (E): CA 54.428 54.428 55.051 -0.623 RESID 68 (E): CB 36.146 36.146 32.752 3.393 RESID 68 (E): H 7.739 7.739 8.731 -0.992 RESID 69 (V): N 125.146 125.146 122.456 2.690 RESID 69 (V): HA 5.235 5.235 4.646 0.589 RESID 69 (V): C 175.901 175.901 174.718 1.183 RESID 69 (V): CA 61.072 61.072 61.462 -0.390 RESID 69 (V): H 9.408 9.408 8.011 1.397 RESID 70 (D): N 129.208 129.208 124.881 4.327 RESID 70 (D): HA 5.146 5.146 4.942 0.204 RESID 70 (D): C 174.952 174.952 177.184 -2.232 RESID 70 (D): CA 52.410 52.410 51.843 0.568 RESID 70 (D): CB 41.555 41.555 44.188 -2.633 RESID 70 (D): H 9.119 9.119 7.944 1.175 RESID 71 (F): N 118.382 118.382 124.301 -5.919 RESID 71 (F): HA 2.903 2.903 3.806 -0.903 RESID 71 (F): C 176.522 176.522 177.141 -0.619 RESID 71 (F): CA 63.578 63.578 62.134 1.444 RESID 71 (F): CB 39.374 39.374 39.033 0.341 RESID 71 (F): H 8.963 8.963 8.677 0.286 RESID 72 (Q): N 116.673 116.673 117.714 -1.041 RESID 72 (Q): HA 3.692 3.692 3.965 -0.273 RESID 72 (Q): C 178.083 178.083 178.286 -0.203 RESID 72 (Q): CA 59.574 59.574 59.742 -0.168 RESID 72 (Q): CB 28.265 28.265 28.097 0.168 RESID 72 (Q): H 8.037 8.037 9.099 -1.062 RESID 73 (E): N 120.169 120.169 119.787 0.382 RESID 73 (E): HA 4.093 4.093 4.004 0.089 RESID 73 (E): C 178.561 178.561 178.762 -0.201 RESID 73 (E): CA 58.482 58.482 59.081 -0.599 RESID 73 (E): CB 30.260 30.260 29.674 0.586 RESID 73 (E): H 8.309 8.309 7.871 0.438 RESID 74 (Y): N 121.466 121.466 121.625 -0.159 RESID 74 (Y): HA 4.101 4.101 4.021 0.080 RESID 74 (Y): C 176.482 176.482 177.334 -0.852 RESID 74 (Y): CA 59.609 59.609 61.648 -2.039 RESID 74 (Y): CB 37.748 37.748 38.478 -0.730 RESID 74 (Y): H 8.343 8.343 8.499 -0.156 RESID 75 (V): N 120.342 120.342 118.956 1.386 RESID 75 (V): HA 2.901 2.901 3.442 -0.541 RESID 75 (V): C 176.555 176.555 177.707 -1.152 RESID 75 (V): CA 66.186 66.186 65.421 0.765 RESID 75 (V): CB 30.737 30.737 31.151 -0.414 RESID 75 (V): H 8.091 8.091 7.956 0.135 RESID 76 (V): N 120.251 120.251 116.006 4.245 RESID 76 (V): HA 3.426 3.426 3.657 -0.231 RESID 76 (V): C 178.699 178.699 177.395 1.304 RESID 76 (V): CA 66.793 66.793 65.602 1.192 RESID 76 (V): CB 31.213 31.213 31.359 -0.146 RESID 76 (V): H 7.112 7.112 7.123 -0.011 RESID 77 (L): N 120.890 120.890 121.574 -0.684 RESID 77 (L): HA 4.025 4.025 3.908 0.117 RESID 77 (L): C 177.341 177.341 178.583 -1.242 RESID 77 (L): CA 57.770 57.770 57.912 -0.142 RESID 77 (L): CB 40.531 40.531 41.961 -1.429 RESID 77 (L): H 6.855 6.855 7.801 -0.946 RESID 78 (V): N 116.928 116.928 114.167 2.761 RESID 78 (V): HA 3.133 3.133 3.563 -0.430 RESID 78 (V): C 179.122 179.122 177.688 1.434 RESID 78 (V): CA 66.706 66.706 65.297 1.409 RESID 78 (V): CB 31.498 31.498 31.183 0.315 RESID 78 (V): H 7.537 7.537 7.895 -0.358 RESID 79 (A): N 124.419 124.419 122.826 1.593 RESID 79 (A): HA 3.675 3.675 3.980 -0.305 RESID 79 (A): C 178.181 178.181 178.888 -0.707 RESID 79 (A): CA 55.995 55.995 54.733 1.262 RESID 79 (A): CB 17.776 17.776 18.094 -0.318 RESID 79 (A): H 8.957 8.957 7.400 1.557 RESID 80 (A): N 120.115 120.115 121.156 -1.041 RESID 80 (A): HA 4.043 4.043 4.060 -0.017 RESID 80 (A): C 181.807 181.807 179.745 2.062 RESID 80 (A): CA 55.227 55.227 54.779 0.448 RESID 80 (A): CB 17.980 17.980 18.366 -0.386 RESID 80 (A): H 7.741 7.741 7.496 0.245 RESID 81 (L): N 119.224 119.224 117.833 1.391 RESID 81 (L): HA 4.027 4.027 4.054 -0.027 RESID 81 (L): C 179.136 179.136 179.656 -0.520 RESID 81 (L): CA 57.433 57.433 57.814 -0.381 RESID 81 (L): CB 41.522 41.522 41.604 -0.082 RESID 81 (L): H 8.560 8.560 7.626 0.934 RESID 82 (T): N 120.053 120.053 115.656 4.397 RESID 82 (T): HA 3.872 3.872 3.979 -0.107 RESID 82 (T): C 176.529 176.529 176.379 0.150 RESID 82 (T): CA 68.249 68.249 66.344 1.905 RESID 82 (T): CB 67.693 67.693 68.166 -0.473 RESID 82 (T): H 8.469 8.469 8.268 0.201 RESID 83 (V): N 122.690 122.690 119.513 3.177 RESID 83 (V): HA 3.705 3.705 3.731 -0.026 RESID 83 (V): C 177.733 177.733 177.463 0.270 RESID 83 (V): CA 67.323 67.323 65.935 1.388 RESID 83 (V): CB 31.789 31.789 31.027 0.762 RESID 83 (V): H 8.166 8.166 7.354 0.812 RESID 84 (A): N 121.367 121.367 121.498 -0.131 RESID 84 (A): HA 4.136 4.136 4.070 0.066 RESID 84 (A): C 180.067 180.067 179.362 0.705 RESID 84 (A): CA 55.212 55.212 54.907 0.305 RESID 84 (A): CB 17.784 17.784 18.314 -0.530 RESID 84 (A): H 7.801 7.801 7.945 -0.144 RESID 85 (M): N 119.810 119.810 118.149 1.661 RESID 85 (M): HA 4.014 4.014 4.412 -0.398 RESID 85 (M): C 177.664 177.664 177.898 -0.234 RESID 85 (M): CA 58.977 58.977 58.492 0.485 RESID 85 (M): CB 33.632 33.632 32.373 1.259 RESID 85 (M): H 8.339 8.339 7.959 0.380 RESID 86 (N): N 119.167 119.167 117.645 1.522 RESID 86 (N): HA 4.184 4.184 4.446 -0.262 RESID 86 (N): C 176.387 176.387 177.915 -1.528 RESID 86 (N): CA 57.472 57.472 56.605 0.867 RESID 86 (N): CB 39.739 39.739 37.957 1.782 RESID 86 (N): H 8.371 8.371 8.018 0.353 RESID 87 (N): N 116.751 116.751 119.629 -2.878 RESID 87 (N): HA 4.402 4.402 4.476 -0.074 RESID 87 (N): C 176.573 176.573 177.866 -1.293 RESID 87 (N): CA 55.092 55.092 55.777 -0.685 RESID 87 (N): CB 37.756 37.756 38.480 -0.724 RESID 87 (N): H 8.117 8.117 7.510 0.607 RESID 88 (F): N 119.016 119.016 119.502 -0.486 RESID 88 (F): HA 4.287 4.287 4.291 -0.004 RESID 88 (F): C 176.952 176.952 177.967 -1.015 RESID 88 (F): CA 59.797 59.797 61.112 -1.315 RESID 88 (F): CB 38.996 38.996 38.933 0.063 RESID 88 (F): H 7.894 7.894 8.310 -0.416 RESID 89 (F): N 117.551 117.551 120.804 -3.253 RESID 89 (F): HA 4.202 4.202 4.142 0.060 RESID 89 (F): C 176.774 176.774 177.559 -0.785 RESID 89 (F): CA 59.363 59.363 61.761 -2.397 RESID 89 (F): CB 39.596 39.596 39.226 0.370 RESID 89 (F): H 7.992 7.992 8.733 -0.741 RESID 90 (W): N 118.708 118.708 120.653 -1.945 RESID 90 (W): HA 4.508 4.508 4.335 0.173 RESID 90 (W): C 176.595 176.595 177.104 -0.509 RESID 90 (W): CA 57.796 57.796 60.567 -2.771 RESID 90 (W): CB 29.647 29.647 29.395 0.251 RESID 90 (W): H 7.940 7.940 7.849 0.091 RESID 91 (E): N 120.380 120.380 116.076 4.304 RESID 91 (E): HA 4.160 4.160 4.049 0.111 RESID 91 (E): CA 57.098 57.098 58.001 -0.903 RESID 91 (E): CB 29.881 29.881 29.863 0.018 RESID 91 (E): H 7.866 7.866 7.921 -0.055 RESID 92 (N): HA 4.664 4.664 4.591 0.073 RESID 92 (N): C 173.973 173.973 173.404 0.569 RESID 92 (N): CA 53.122 53.122 53.141 -0.019 RESID 92 (N): CB 39.144 39.144 38.966 0.178 N HA C CA CB H RESID 3 (E): 2.243 0.033 0.544 0.684 0.104 0.852 RESID 4 (L): -0.655 0.053 -0.323 0.438 0.823 1.427 RESID 5 (E): -0.084 0.017 -0.008 0.092 -0.042 -0.045 RESID 6 (T): -0.474 -0.038 -0.237 0.065 -0.205 0.187 RESID 7 (A): 1.359 0.041 ----- 0.933 -0.404 0.035 RESID 8 (M): -0.811 -0.298 ----- 2.103 1.528 -0.143 RESID 9 (E): -0.791 -0.101 0.532 0.359 0.466 0.275 RESID 10 (T): 1.333 0.013 -0.879 1.133 0.446 0.980 RESID 11 (L): -0.737 -0.205 1.794 1.194 0.546 0.144 RESID 12 (I): -0.127 0.424 0.145 0.481 2.099 0.007 RESID 13 (N): 3.444 0.016 0.819 0.473 -0.197 1.202 RESID 14 (V): 2.326 0.117 -0.383 0.310 0.882 0.966 RESID 15 (F): -5.160 -0.522 0.041 -0.010 0.247 -1.489 RESID 16 (H): -3.559 0.565 -0.968 -0.214 -1.457 -0.780 RESID 17 (A): 0.484 0.086 -0.335 -1.015 -0.119 -0.197 RESID 18 (H): -3.537 0.140 -2.580 -1.627 3.067 -1.311 RESID 19 (S): -0.431 -0.879 0.213 0.468 -1.422 0.442 RESID 20 (G): 1.369 ----- -1.790 -0.768 ----- -0.095 RESID 21 (K): 1.399 -0.127 -0.031 1.002 -0.224 -0.526 RESID 22 (E): -2.438 0.190 ----- -1.093 0.337 2.004 RESID 23 (G): ----- ----- ----- 0.799 ----- ----- RESID 25 (K): ----- 0.305 -0.991 -1.020 -1.084 ----- RESID 26 (Y): 5.275 0.296 -3.236 -3.487 -0.083 1.580 RESID 27 (K): -2.952 0.509 -0.458 -0.102 3.775 -0.412 RESID 28 (L): -0.351 0.335 0.049 0.007 -0.457 0.974 RESID 29 (S): -0.414 -0.279 -1.031 -0.789 -0.743 1.657 RESID 30 (K): -3.837 -0.100 -0.630 0.715 -0.312 -0.265 RESID 31 (K): -0.282 -0.083 -0.036 -0.261 0.977 -0.451 RESID 32 (E): 0.305 -0.116 -0.711 -0.327 1.425 -0.008 RESID 33 (L): -2.189 -0.174 -0.575 -0.513 -0.491 0.873 RESID 34 (K): -0.305 -0.226 -1.435 0.453 -0.278 -0.354 RESID 35 (E): -1.893 -0.106 -0.381 0.277 -0.594 -0.057 RESID 36 (L): 2.634 -1.168 0.112 1.690 -0.000 0.139 RESID 37 (L): -0.039 -0.306 -0.927 0.265 0.995 0.298 RESID 38 (Q): -4.069 -0.099 -0.363 -0.199 0.360 0.088 RESID 39 (T): -4.501 -0.113 0.554 -0.390 0.978 -0.277 RESID 40 (E): -1.778 0.527 0.782 -1.501 1.293 0.406 RESID 41 (L): 1.449 0.470 -1.359 -1.125 0.478 -0.437 RESID 42 (S): -2.490 -0.065 ----- 0.378 -0.035 -0.652 RESID 43 (G): 1.612 ----- -0.165 -0.102 ----- 0.478 RESID 44 (F): -0.451 0.313 0.145 -1.448 0.316 0.197 RESID 45 (L): 1.488 -0.248 0.438 -1.260 -0.017 -0.011 RESID 46 (D): 2.487 -0.350 -0.092 0.872 0.265 0.741 RESID 47 (A): -1.504 0.242 -0.712 -1.526 0.435 -0.540 RESID 48 (Q): -2.114 0.367 ----- -3.356 0.781 -0.771 RESID 49 (K): ----- 0.101 -2.642 -2.174 0.696 ----- RESID 50 (D): -2.842 0.247 -2.460 -2.652 2.115 0.136 RESID 51 (V): 0.655 0.241 -0.652 -2.022 0.947 -0.176 RESID 52 (D): 1.015 0.406 -1.689 -3.147 1.115 0.222 RESID 53 (A): 1.553 -0.153 -0.230 0.581 1.129 -0.167 RESID 54 (V): -2.639 -0.141 -0.848 -0.169 -1.010 0.476 RESID 55 (D): 1.462 -0.233 -0.526 0.330 0.640 -0.392 RESID 56 (K): -0.143 -0.116 -0.570 -0.431 -0.152 0.307 RESID 57 (V): 2.101 -0.144 -0.018 0.548 0.565 -0.314 RESID 58 (M): -0.822 -0.178 -1.553 0.341 0.338 0.682 RESID 59 (K): -2.791 -0.038 0.544 -0.373 0.252 -0.389 RESID 60 (E): -0.134 -0.144 -0.564 0.225 0.113 -0.126 RESID 61 (L): -2.146 0.210 1.061 -1.664 1.581 0.166 RESID 62 (D): -0.437 0.007 -0.667 -0.022 -2.548 0.100 RESID 63 (E): 0.384 -0.047 0.406 -0.283 0.352 -0.356 RESID 64 (N): -3.183 -0.012 0.241 -0.201 -0.687 0.078 RESID 65 (G): 0.605 ----- -0.304 0.801 ----- -0.103 RESID 66 (D): 0.220 0.200 -0.756 -1.481 -0.884 -0.248 RESID 67 (G): 4.655 ----- -0.855 0.587 ----- 1.925 RESID 68 (E): -2.723 0.171 -0.081 -0.623 3.393 -0.992 RESID 69 (V): 2.690 0.589 1.183 -0.390 ----- 1.397 RESID 70 (D): 4.327 0.204 -2.232 0.568 -2.633 1.175 RESID 71 (F): -5.919 -0.903 -0.619 1.444 0.341 0.286 RESID 72 (Q): -1.041 -0.273 -0.203 -0.168 0.168 -1.062 RESID 73 (E): 0.382 0.089 -0.201 -0.599 0.586 0.438 RESID 74 (Y): -0.159 0.080 -0.852 -2.039 -0.730 -0.156 RESID 75 (V): 1.386 -0.541 -1.152 0.765 -0.414 0.135 RESID 76 (V): 4.245 -0.231 1.304 1.192 -0.146 -0.011 RESID 77 (L): -0.684 0.117 -1.242 -0.142 -1.429 -0.946 RESID 78 (V): 2.761 -0.430 1.434 1.409 0.315 -0.358 RESID 79 (A): 1.593 -0.305 -0.707 1.262 -0.318 1.557 RESID 80 (A): -1.041 -0.017 2.062 0.448 -0.386 0.245 RESID 81 (L): 1.391 -0.027 -0.520 -0.381 -0.082 0.934 RESID 82 (T): 4.397 -0.107 0.150 1.905 -0.473 0.201 RESID 83 (V): 3.177 -0.026 0.270 1.388 0.762 0.812 RESID 84 (A): -0.131 0.066 0.705 0.305 -0.530 -0.144 RESID 85 (M): 1.661 -0.398 -0.234 0.485 1.259 0.380 RESID 86 (N): 1.522 -0.262 -1.528 0.867 1.782 0.353 RESID 87 (N): -2.878 -0.074 -1.293 -0.685 -0.724 0.607 RESID 88 (F): -0.486 -0.004 -1.015 -1.315 0.063 -0.416 RESID 89 (F): -3.253 0.060 -0.785 -2.397 0.370 -0.741 RESID 90 (W): -1.945 0.173 -0.509 -2.771 0.251 0.091 RESID 91 (E): 4.304 0.111 ----- -0.903 0.018 -0.055 RESID 92 (N): ----- 0.073 0.569 -0.019 0.178 ----- DATA CS_STAT_INFO N RMS: 2.362 ppm Count: 85 Average Difference: 0.090 +/- 2.374 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 95 Average Difference: -0.006 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 1.037 ppm Count: 83 Average Difference: 0.403 +/- 0.961 ppm DATA CS_STAT_INFO CA RMS: 1.220 ppm Count: 90 Average Difference: 0.237 +/- 1.203 ppm DATA CS_STAT_INFO CB RMS: 1.103 ppm Count: 84 Average Difference: -0.272 +/- 1.076 ppm DATA CS_STAT_INFO HN RMS: 0.712 ppm Count: 85 Average Difference: -0.149 +/- 0.700 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.730 4.730 4.813 -0.083 RESID 2 (S): C 175.229 175.229 175.436 -0.207 RESID 2 (S): CA 57.378 57.378 57.013 0.365 RESID 2 (S): CB 65.034 65.034 64.627 0.407 RESID 3 (E): N 123.610 123.610 127.844 -4.234 RESID 3 (E): HA 4.117 4.117 4.061 0.056 RESID 3 (E): C 179.399 179.399 178.198 1.201 RESID 3 (E): CA 60.354 60.354 59.237 1.117 RESID 3 (E): CB 29.500 29.500 29.607 -0.107 RESID 3 (E): H 9.471 9.471 9.113 0.358 RESID 4 (L): N 119.878 119.878 119.760 0.118 RESID 4 (L): HA 4.086 4.086 4.022 0.064 RESID 4 (L): C 178.328 178.328 178.034 0.294 RESID 4 (L): CA 58.080 58.080 58.604 -0.524 RESID 4 (L): CB 42.693 42.693 42.061 0.632 RESID 4 (L): H 8.801 8.801 7.780 1.021 RESID 5 (E): N 118.960 118.960 117.754 1.206 RESID 5 (E): HA 3.996 3.996 3.960 0.036 RESID 5 (E): C 179.039 179.039 178.447 0.592 RESID 5 (E): CA 60.008 60.008 59.674 0.334 RESID 5 (E): CB 29.486 29.486 29.456 0.030 RESID 5 (E): H 8.285 8.285 8.099 0.186 RESID 6 (T): N 116.120 116.120 116.054 0.066 RESID 6 (T): HA 3.998 3.998 4.047 -0.049 RESID 6 (T): C 176.342 176.342 176.658 -0.316 RESID 6 (T): CA 66.497 66.497 66.730 -0.233 RESID 6 (T): CB 68.598 68.598 68.655 -0.057 RESID 6 (T): H 8.361 8.361 8.110 0.251 RESID 7 (A): N 126.233 126.233 124.274 1.959 RESID 7 (A): HA 4.199 4.199 4.178 0.021 RESID 7 (A): CA 55.685 55.685 54.709 0.976 RESID 7 (A): CB 18.083 18.083 18.358 -0.275 RESID 7 (A): H 8.093 8.093 8.176 -0.083 RESID 8 (M): N 117.521 117.521 118.537 -1.016 RESID 8 (M): HA 3.819 3.819 4.118 -0.299 RESID 8 (M): CA 60.880 60.880 58.770 2.110 RESID 8 (M): CB 34.270 34.270 32.736 1.534 RESID 8 (M): H 8.260 8.260 8.274 -0.014 RESID 9 (E): N 117.889 117.889 119.092 -1.203 RESID 9 (E): HA 3.911 3.911 4.036 -0.125 RESID 9 (E): C 178.952 178.952 178.473 0.479 RESID 9 (E): CA 59.875 59.875 59.757 0.118 RESID 9 (E): CB 29.650 29.650 29.200 0.450 RESID 9 (E): H 8.277 8.277 8.275 0.002 RESID 10 (T): N 118.101 118.101 115.882 2.219 RESID 10 (T): HA 4.074 4.074 4.230 -0.156 RESID 10 (T): C 175.547 175.547 176.671 -1.124 RESID 10 (T): CA 67.390 67.390 66.832 0.559 RESID 10 (T): CB 68.717 68.717 68.463 0.254 RESID 10 (T): H 8.386 8.386 7.400 0.986 RESID 11 (L): N 119.752 119.752 120.701 -0.949 RESID 11 (L): HA 3.942 3.942 4.218 -0.276 RESID 11 (L): C 180.890 180.890 179.304 1.586 RESID 11 (L): CA 59.187 59.187 58.174 1.013 RESID 11 (L): CB 41.810 41.810 41.346 0.464 RESID 11 (L): H 8.133 8.133 7.926 0.207 RESID 12 (I): N 119.545 119.545 119.759 -0.214 RESID 12 (I): HA 3.930 3.930 3.874 0.056 RESID 12 (I): C 177.898 177.898 178.158 -0.260 RESID 12 (I): CA 65.627 65.627 65.510 0.117 RESID 12 (I): CB 39.408 39.408 37.528 1.880 RESID 12 (I): H 7.707 7.707 7.482 0.225 RESID 13 (N): N 121.759 121.759 118.456 3.303 RESID 13 (N): HA 4.556 4.556 4.456 0.100 RESID 13 (N): C 178.891 178.891 177.863 1.028 RESID 13 (N): CA 56.390 56.390 56.816 -0.426 RESID 13 (N): CB 37.952 37.952 38.584 -0.632 RESID 13 (N): H 9.099 9.099 8.217 0.882 RESID 14 (V): N 120.595 120.595 117.642 2.953 RESID 14 (V): HA 3.815 3.815 3.898 -0.083 RESID 14 (V): C 177.122 177.122 177.202 -0.080 RESID 14 (V): CA 66.438 66.438 65.748 0.690 RESID 14 (V): CB 31.745 31.745 31.048 0.697 RESID 14 (V): H 8.982 8.982 8.011 0.971 RESID 15 (F): N 117.585 117.585 122.833 -5.248 RESID 15 (F): HA 3.464 3.464 3.904 -0.440 RESID 15 (F): C 177.288 177.288 177.168 0.120 RESID 15 (F): CA 62.665 62.665 62.538 0.127 RESID 15 (F): CB 39.294 39.294 38.975 0.319 RESID 15 (F): H 6.989 6.989 8.600 -1.611 RESID 16 (H): N 114.928 114.928 120.129 -5.201 RESID 16 (H): HA 4.792 4.792 4.202 0.590 RESID 16 (H): C 177.242 177.242 177.309 -0.067 RESID 16 (H): CA 58.296 58.296 59.787 -1.491 RESID 16 (H): CB 28.385 28.385 29.911 -1.526 RESID 16 (H): H 7.815 7.815 9.043 -1.228 RESID 17 (A): N 123.335 123.335 120.932 2.403 RESID 17 (A): HA 4.029 4.029 3.853 0.176 RESID 17 (A): C 178.803 178.803 179.349 -0.546 RESID 17 (A): CA 54.061 54.061 55.084 -1.023 RESID 17 (A): CB 17.780 17.780 17.995 -0.215 RESID 17 (A): H 8.109 8.109 8.163 -0.054 RESID 18 (H): N 113.591 113.591 118.577 -4.986 RESID 18 (H): HA 4.378 4.378 4.186 0.192 RESID 18 (H): C 175.536 175.536 177.454 -1.918 RESID 18 (H): CA 57.392 57.392 59.272 -1.880 RESID 18 (H): CB 32.540 32.540 29.670 2.870 RESID 18 (H): H 7.049 7.049 8.324 -1.275 RESID 19 (S): N 113.634 113.634 114.279 -0.645 RESID 19 (S): HA 3.656 3.656 4.214 -0.558 RESID 19 (S): C 176.740 176.740 176.541 0.199 RESID 19 (S): CA 61.272 61.272 60.815 0.457 RESID 19 (S): CB 61.235 61.235 62.807 -1.572 RESID 19 (S): H 8.465 8.465 7.985 0.480 RESID 20 (G): N 111.629 111.629 109.520 2.109 RESID 20 (G): C 173.486 173.486 175.255 -1.769 RESID 20 (G): CA 45.321 45.321 46.065 -0.744 RESID 20 (G): H 7.756 7.756 7.854 -0.098 RESID 21 (K): N 122.117 122.117 120.795 1.322 RESID 21 (K): HA 3.908 3.908 3.953 -0.045 RESID 21 (K): C 177.124 177.124 177.098 0.026 RESID 21 (K): CA 59.398 59.398 58.307 1.091 RESID 21 (K): CB 32.631 32.631 32.765 -0.134 RESID 21 (K): H 7.206 7.206 7.641 -0.435 RESID 22 (E): N 115.840 115.840 117.726 -1.886 RESID 22 (E): HA 4.656 4.656 4.396 0.260 RESID 22 (E): CA 54.156 54.156 55.060 -0.904 RESID 22 (E): CB 33.103 33.103 32.768 0.335 RESID 22 (E): H 9.370 9.370 7.314 2.056 RESID 23 (G): CA 45.829 45.829 44.823 1.006 RESID 25 (K): HA 4.285 4.285 3.826 0.459 RESID 25 (K): C 176.297 176.297 177.591 -1.294 RESID 25 (K): CA 57.916 57.916 59.024 -1.108 RESID 25 (K): CB 31.257 31.257 32.403 -1.146 RESID 26 (Y): N 119.946 119.946 115.823 4.123 RESID 26 (Y): HA 4.663 4.663 4.354 0.309 RESID 26 (Y): C 173.587 173.587 176.565 -2.978 RESID 26 (Y): CA 56.230 56.230 59.880 -3.650 RESID 26 (Y): CB 37.961 37.961 38.438 -0.477 RESID 26 (Y): H 9.450 9.450 7.985 1.465 RESID 27 (K): N 114.809 114.809 117.757 -2.948 RESID 27 (K): HA 5.106 5.106 4.610 0.496 RESID 27 (K): C 174.574 174.574 174.525 0.049 RESID 27 (K): CA 54.987 54.987 55.013 -0.026 RESID 27 (K): CB 38.777 38.777 35.489 3.288 RESID 27 (K): H 7.104 7.104 7.257 -0.153 RESID 28 (L): N 125.814 125.814 124.596 1.218 RESID 28 (L): HA 5.162 5.162 4.765 0.397 RESID 28 (L): C 175.852 175.852 175.334 0.518 RESID 28 (L): CA 52.752 52.752 53.556 -0.804 RESID 28 (L): CB 42.998 42.998 44.645 -1.647 RESID 28 (L): H 9.759 9.759 8.801 0.958 RESID 29 (S): N 120.926 120.926 118.862 2.064 RESID 29 (S): HA 4.552 4.552 4.802 -0.250 RESID 29 (S): C 174.361 174.361 174.746 -0.385 RESID 29 (S): CA 56.290 56.290 56.437 -0.147 RESID 29 (S): CB 65.304 65.304 65.092 0.212 RESID 29 (S): H 9.919 9.919 8.299 1.620 RESID 30 (K): N 120.307 120.307 125.688 -5.381 RESID 30 (K): HA 3.838 3.838 3.904 -0.066 RESID 30 (K): C 177.758 177.758 178.254 -0.496 RESID 30 (K): CA 61.317 61.317 61.160 0.158 RESID 30 (K): CB 32.135 32.135 32.614 -0.479 RESID 30 (K): H 8.874 8.874 9.074 -0.200 RESID 31 (K): N 118.292 118.292 118.410 -0.118 RESID 31 (K): HA 3.904 3.904 4.048 -0.144 RESID 31 (K): C 178.651 178.651 178.818 -0.167 RESID 31 (K): CA 59.383 59.383 59.418 -0.035 RESID 31 (K): CB 33.096 33.096 31.892 1.204 RESID 31 (K): H 7.940 7.940 8.582 -0.642 RESID 32 (E): N 119.337 119.337 119.823 -0.486 RESID 32 (E): HA 3.907 3.907 4.253 -0.346 RESID 32 (E): C 178.422 178.422 179.338 -0.916 RESID 32 (E): CA 58.785 58.785 59.155 -0.370 RESID 32 (E): CB 30.997 30.997 29.690 1.307 RESID 32 (E): H 7.535 7.535 7.760 -0.225 RESID 33 (L): N 119.503 119.503 122.162 -2.659 RESID 33 (L): HA 3.910 3.910 4.042 -0.132 RESID 33 (L): C 177.573 177.573 178.156 -0.583 RESID 33 (L): CA 57.722 57.722 58.308 -0.586 RESID 33 (L): CB 41.534 41.534 41.957 -0.423 RESID 33 (L): H 9.098 9.098 8.386 0.712 RESID 34 (K): N 119.138 119.138 119.535 -0.397 RESID 34 (K): HA 3.647 3.647 3.854 -0.207 RESID 34 (K): C 177.325 177.325 178.620 -1.295 RESID 34 (K): CA 60.654 60.654 60.414 0.239 RESID 34 (K): CB 32.005 32.005 32.254 -0.249 RESID 34 (K): H 8.276 8.276 8.628 -0.352 RESID 35 (E): N 117.517 117.517 119.585 -2.068 RESID 35 (E): HA 3.963 3.963 4.125 -0.162 RESID 35 (E): C 178.742 178.742 179.026 -0.284 RESID 35 (E): CA 59.515 59.515 59.041 0.474 RESID 35 (E): CB 29.050 29.050 29.373 -0.323 RESID 35 (E): H 7.757 7.757 7.679 0.078 RESID 36 (L): N 124.513 124.513 121.163 3.350 RESID 36 (L): HA 2.684 2.684 3.821 -1.137 RESID 36 (L): C 178.503 178.503 178.299 0.204 RESID 36 (L): CA 59.820 59.820 57.963 1.857 RESID 36 (L): CB 41.987 41.987 41.119 0.868 RESID 36 (L): H 8.336 8.336 7.927 0.409 RESID 37 (L): N 118.901 118.901 119.191 -0.290 RESID 37 (L): HA 3.725 3.725 4.015 -0.290 RESID 37 (L): C 178.529 178.529 178.788 -0.259 RESID 37 (L): CA 58.365 58.365 57.981 0.384 RESID 37 (L): CB 41.793 41.793 41.832 -0.039 RESID 37 (L): H 8.696 8.696 8.564 0.132 RESID 38 (Q): N 114.582 114.582 117.294 -2.712 RESID 38 (Q): HA 3.959 3.959 4.043 -0.084 RESID 38 (Q): C 177.534 177.534 178.484 -0.950 RESID 38 (Q): CA 58.597 58.597 59.003 -0.406 RESID 38 (Q): CB 29.202 29.202 28.749 0.453 RESID 38 (Q): H 8.535 8.535 8.312 0.223 RESID 39 (T): N 110.032 110.032 113.947 -3.915 RESID 39 (T): HA 4.241 4.241 4.117 0.124 RESID 39 (T): C 176.324 176.324 176.003 0.321 RESID 39 (T): CA 64.792 64.792 65.737 -0.945 RESID 39 (T): CB 70.020 70.020 68.898 1.122 RESID 39 (T): H 7.874 7.874 8.002 -0.128 RESID 40 (E): N 117.312 117.312 119.104 -1.792 RESID 40 (E): HA 4.761 4.761 4.303 0.458 RESID 40 (E): C 177.746 177.746 176.990 0.756 RESID 40 (E): CA 56.382 56.382 57.095 -0.713 RESID 40 (E): CB 31.675 31.675 30.373 1.302 RESID 40 (E): H 8.453 8.453 8.146 0.307 RESID 41 (L): N 121.084 121.084 120.701 0.383 RESID 41 (L): HA 5.012 5.012 4.633 0.379 RESID 41 (L): C 176.802 176.802 177.332 -0.530 RESID 41 (L): CA 52.675 52.675 53.774 -1.099 RESID 41 (L): CB 43.709 43.709 43.740 -0.032 RESID 41 (L): H 7.676 7.676 8.115 -0.439 RESID 42 (S): N 116.572 116.572 122.866 -6.294 RESID 42 (S): HA 4.042 4.042 4.066 -0.024 RESID 42 (S): CA 61.686 61.686 62.065 -0.379 RESID 42 (S): CB 62.736 62.736 62.743 -0.007 RESID 42 (S): H 8.259 8.259 8.980 -0.721 RESID 43 (G): N 111.411 111.411 109.944 1.467 RESID 43 (G): C 175.539 175.539 176.077 -0.538 RESID 43 (G): CA 46.183 46.183 46.178 0.005 RESID 43 (G): H 8.856 8.856 8.361 0.495 RESID 44 (F): N 122.411 122.411 123.747 -1.336 RESID 44 (F): HA 4.346 4.346 4.067 0.279 RESID 44 (F): C 176.886 176.886 177.251 -0.365 RESID 44 (F): CA 59.861 59.861 60.973 -1.112 RESID 44 (F): CB 39.639 39.639 39.255 0.384 RESID 44 (F): H 7.966 7.966 8.103 -0.137 RESID 45 (L): N 119.373 119.373 120.668 -1.295 RESID 45 (L): HA 3.911 3.911 3.974 -0.063 RESID 45 (L): C 178.141 178.141 177.859 0.282 RESID 45 (L): CA 56.394 56.394 57.823 -1.429 RESID 45 (L): CB 41.920 41.920 41.776 0.144 RESID 45 (L): H 8.175 8.175 8.344 -0.169 RESID 46 (D): N 119.841 119.841 116.201 3.640 RESID 46 (D): HA 4.365 4.365 4.442 -0.077 RESID 46 (D): C 176.755 176.755 176.586 0.169 RESID 46 (D): CA 55.543 55.543 53.835 1.708 RESID 46 (D): CB 40.858 40.858 39.507 1.351 RESID 46 (D): H 8.305 8.305 8.383 -0.078 RESID 47 (A): N 120.823 120.823 121.299 -0.476 RESID 47 (A): HA 4.143 4.143 3.792 0.351 RESID 47 (A): C 177.771 177.771 177.974 -0.203 RESID 47 (A): CA 52.886 52.886 53.578 -0.692 RESID 47 (A): CB 18.707 18.707 17.881 0.826 RESID 47 (A): H 7.569 7.569 7.694 -0.125 RESID 48 (Q): N 116.276 116.276 117.732 -1.456 RESID 48 (Q): HA 4.114 4.114 4.065 0.049 RESID 48 (Q): CA 55.241 55.241 56.246 -1.005 RESID 48 (Q): CB 28.419 28.419 28.940 -0.521 RESID 48 (Q): H 7.630 7.630 7.396 0.234 RESID 49 (K): HA 4.110 4.110 3.964 0.146 RESID 49 (K): C 176.043 176.043 178.360 -2.317 RESID 49 (K): CA 56.708 56.708 59.368 -2.660 RESID 49 (K): CB 32.161 32.161 31.786 0.375 RESID 50 (D): N 118.661 118.661 121.166 -2.505 RESID 50 (D): HA 4.612 4.612 4.366 0.246 RESID 50 (D): C 176.379 176.379 178.415 -2.036 RESID 50 (D): CA 53.995 53.995 56.818 -2.823 RESID 50 (D): CB 41.931 41.931 39.834 2.097 RESID 50 (D): H 8.000 8.000 8.174 -0.174 RESID 51 (V): N 121.056 121.056 120.031 1.025 RESID 51 (V): HA 3.958 3.958 3.638 0.320 RESID 51 (V): C 176.124 176.124 177.377 -1.253 RESID 51 (V): CA 63.570 63.570 65.607 -2.037 RESID 51 (V): CB 32.255 32.255 32.051 0.204 RESID 51 (V): H 8.241 8.241 7.784 0.457 RESID 52 (D): N 121.216 121.216 120.648 0.568 RESID 52 (D): HA 4.754 4.754 4.290 0.464 RESID 52 (D): C 176.362 176.362 177.904 -1.542 RESID 52 (D): CA 53.842 53.842 56.962 -3.120 RESID 52 (D): CB 40.388 40.388 40.397 -0.009 RESID 52 (D): H 8.436 8.436 8.072 0.364 RESID 53 (A): N 123.401 123.401 122.496 0.905 RESID 53 (A): HA 3.924 3.924 4.079 -0.155 RESID 53 (A): C 179.199 179.199 179.320 -0.121 RESID 53 (A): CA 55.207 55.207 54.740 0.467 RESID 53 (A): CB 19.297 19.297 18.173 1.124 RESID 53 (A): H 7.781 7.781 7.960 -0.179 RESID 54 (V): N 116.110 116.110 118.423 -2.313 RESID 54 (V): HA 3.449 3.449 3.554 -0.105 RESID 54 (V): C 176.334 176.334 176.993 -0.659 RESID 54 (V): CA 66.250 66.250 65.966 0.284 RESID 54 (V): CB 30.937 30.937 31.732 -0.795 RESID 54 (V): H 8.306 8.306 8.110 0.196 RESID 55 (D): N 120.466 120.466 119.133 1.333 RESID 55 (D): HA 4.153 4.153 4.399 -0.246 RESID 55 (D): C 178.319 178.319 178.682 -0.363 RESID 55 (D): CA 57.583 57.583 57.207 0.376 RESID 55 (D): CB 40.838 40.838 40.189 0.649 RESID 55 (D): H 7.689 7.689 8.085 -0.396 RESID 56 (K): N 119.074 119.074 119.154 -0.080 RESID 56 (K): HA 3.966 3.966 4.072 -0.106 RESID 56 (K): C 178.703 178.703 179.281 -0.578 RESID 56 (K): CA 58.769 58.769 59.171 -0.402 RESID 56 (K): CB 32.441 32.441 32.575 -0.134 RESID 56 (K): H 7.645 7.645 7.322 0.323 RESID 57 (V): N 119.756 119.756 117.207 2.549 RESID 57 (V): HA 3.719 3.719 3.830 -0.111 RESID 57 (V): C 177.546 177.546 177.528 0.018 RESID 57 (V): CA 65.891 65.891 65.556 0.335 RESID 57 (V): CB 31.639 31.639 31.175 0.464 RESID 57 (V): H 7.933 7.933 8.244 -0.311 RESID 58 (M): N 118.541 118.541 119.478 -0.937 RESID 58 (M): HA 3.928 3.928 4.115 -0.187 RESID 58 (M): C 176.937 176.937 178.462 -1.525 RESID 58 (M): CA 58.527 58.527 58.340 0.188 RESID 58 (M): CB 31.330 31.330 30.976 0.354 RESID 58 (M): H 8.443 8.443 7.697 0.746 RESID 59 (K): N 116.084 116.084 117.978 -1.894 RESID 59 (K): HA 3.915 3.915 4.014 -0.099 RESID 59 (K): C 178.797 178.797 178.477 0.320 RESID 59 (K): CA 58.934 58.934 59.372 -0.438 RESID 59 (K): CB 32.476 32.476 32.020 0.456 RESID 59 (K): H 7.639 7.639 7.851 -0.212 RESID 60 (E): N 117.190 117.190 117.415 -0.225 RESID 60 (E): HA 4.029 4.029 4.121 -0.092 RESID 60 (E): C 178.130 178.130 178.403 -0.273 RESID 60 (E): CA 58.244 58.244 58.393 -0.149 RESID 60 (E): CB 29.912 29.912 29.720 0.192 RESID 60 (E): H 7.615 7.615 7.693 -0.078 RESID 61 (L): N 116.051 116.051 118.010 -1.959 RESID 61 (L): HA 4.348 4.348 4.131 0.217 RESID 61 (L): C 178.840 178.840 177.706 1.134 RESID 61 (L): CA 55.238 55.238 56.265 -1.027 RESID 61 (L): CB 44.032 44.032 42.375 1.657 RESID 61 (L): H 8.051 8.051 7.749 0.302 RESID 62 (D): N 116.893 116.893 117.917 -1.024 RESID 62 (D): HA 4.687 4.687 4.797 -0.110 RESID 62 (D): C 176.520 176.520 176.234 0.286 RESID 62 (D): CA 53.378 53.378 53.370 0.008 RESID 62 (D): CB 38.836 38.836 41.254 -2.418 RESID 62 (D): H 8.037 8.037 7.945 0.092 RESID 63 (E): N 129.208 129.208 126.291 2.917 RESID 63 (E): HA 4.035 4.035 4.030 0.005 RESID 63 (E): C 177.453 177.453 177.833 -0.380 RESID 63 (E): CA 58.563 58.563 58.528 0.035 RESID 63 (E): CB 30.373 30.373 29.923 0.450 RESID 63 (E): H 8.367 8.367 8.376 -0.009 RESID 64 (N): N 112.618 112.618 118.038 -5.420 RESID 64 (N): HA 4.728 4.728 4.538 0.190 RESID 64 (N): C 176.408 176.408 176.175 0.233 RESID 64 (N): CA 51.871 51.871 54.653 -2.782 RESID 64 (N): CB 37.189 37.189 38.722 -1.533 RESID 64 (N): H 8.003 8.003 7.974 0.029 RESID 65 (G): N 109.111 109.111 105.513 3.598 RESID 65 (G): C 174.875 174.875 174.420 0.455 RESID 65 (G): CA 47.387 47.387 45.598 1.789 RESID 65 (G): H 7.559 7.559 8.851 -1.292 RESID 66 (D): N 119.196 119.196 119.418 -0.222 RESID 66 (D): HA 4.530 4.530 4.416 0.114 RESID 66 (D): C 177.275 177.275 177.691 -0.416 RESID 66 (D): CA 53.200 53.200 54.379 -1.179 RESID 66 (D): CB 40.371 40.371 40.664 -0.294 RESID 66 (D): H 8.130 8.130 7.743 0.387 RESID 67 (G): N 113.254 113.254 107.960 5.294 RESID 67 (G): C 172.520 172.520 174.069 -1.549 RESID 67 (G): CA 45.550 45.550 44.924 0.626 RESID 67 (G): H 10.301 10.301 8.987 1.314 RESID 68 (E): N 117.002 117.002 120.457 -3.455 RESID 68 (E): HA 4.805 4.805 4.533 0.272 RESID 68 (E): C 175.151 175.151 175.456 -0.305 RESID 68 (E): CA 54.428 54.428 55.236 -0.808 RESID 68 (E): CB 36.146 36.146 31.788 4.358 RESID 68 (E): H 7.739 7.739 8.889 -1.150 RESID 69 (V): N 125.146 125.146 123.692 1.454 RESID 69 (V): HA 5.235 5.235 4.694 0.541 RESID 69 (V): C 175.901 175.901 175.284 0.617 RESID 69 (V): CA 61.072 61.072 61.560 -0.488 RESID 69 (V): H 9.408 9.408 8.248 1.161 RESID 70 (D): N 129.208 129.208 125.582 3.626 RESID 70 (D): HA 5.146 5.146 5.046 0.100 RESID 70 (D): C 174.952 174.952 176.995 -2.043 RESID 70 (D): CA 52.410 52.410 52.698 -0.288 RESID 70 (D): CB 41.555 41.555 43.613 -2.058 RESID 70 (D): H 9.119 9.119 8.043 1.076 RESID 71 (F): N 118.382 118.382 122.516 -4.134 RESID 71 (F): HA 2.903 2.903 3.468 -0.565 RESID 71 (F): C 176.522 176.522 177.265 -0.743 RESID 71 (F): CA 63.578 63.578 62.388 1.190 RESID 71 (F): CB 39.374 39.374 39.230 0.144 RESID 71 (F): H 8.963 8.963 8.810 0.153 RESID 72 (Q): N 116.673 116.673 118.391 -1.718 RESID 72 (Q): HA 3.692 3.692 3.989 -0.297 RESID 72 (Q): C 178.083 178.083 177.995 0.088 RESID 72 (Q): CA 59.574 59.574 59.628 -0.054 RESID 72 (Q): CB 28.265 28.265 28.086 0.179 RESID 72 (Q): H 8.037 8.037 8.505 -0.468 RESID 73 (E): N 120.169 120.169 119.395 0.774 RESID 73 (E): HA 4.093 4.093 3.983 0.110 RESID 73 (E): C 178.561 178.561 178.856 -0.295 RESID 73 (E): CA 58.482 58.482 59.394 -0.912 RESID 73 (E): CB 30.260 30.260 29.249 1.011 RESID 73 (E): H 8.309 8.309 8.124 0.185 RESID 74 (Y): N 121.466 121.466 121.760 -0.294 RESID 74 (Y): HA 4.101 4.101 4.038 0.063 RESID 74 (Y): C 176.482 176.482 177.427 -0.945 RESID 74 (Y): CA 59.609 59.609 61.805 -2.196 RESID 74 (Y): CB 37.748 37.748 38.352 -0.605 RESID 74 (Y): H 8.343 8.343 8.563 -0.220 RESID 75 (V): N 120.342 120.342 118.767 1.575 RESID 75 (V): HA 2.901 2.901 3.363 -0.462 RESID 75 (V): C 176.555 176.555 177.756 -1.201 RESID 75 (V): CA 66.186 66.186 66.699 -0.513 RESID 75 (V): CB 30.737 30.737 31.821 -1.084 RESID 75 (V): H 8.091 8.091 7.994 0.097 RESID 76 (V): N 120.251 120.251 117.746 2.505 RESID 76 (V): HA 3.426 3.426 3.689 -0.263 RESID 76 (V): C 178.699 178.699 177.398 1.301 RESID 76 (V): CA 66.793 66.793 65.342 1.451 RESID 76 (V): CB 31.213 31.213 30.733 0.480 RESID 76 (V): H 7.112 7.112 7.556 -0.444 RESID 77 (L): N 120.890 120.890 121.116 -0.226 RESID 77 (L): HA 4.025 4.025 3.942 0.083 RESID 77 (L): C 177.341 177.341 178.670 -1.329 RESID 77 (L): CA 57.770 57.770 57.865 -0.095 RESID 77 (L): CB 40.531 40.531 41.830 -1.299 RESID 77 (L): H 6.855 6.855 7.838 -0.983 RESID 78 (V): N 116.928 116.928 115.497 1.431 RESID 78 (V): HA 3.133 3.133 3.625 -0.492 RESID 78 (V): C 179.122 179.122 177.345 1.777 RESID 78 (V): CA 66.706 66.706 64.706 2.000 RESID 78 (V): CB 31.498 31.498 30.340 1.158 RESID 78 (V): H 7.537 7.537 7.806 -0.269 RESID 79 (A): N 124.419 124.419 123.482 0.937 RESID 79 (A): HA 3.675 3.675 3.961 -0.286 RESID 79 (A): C 178.181 178.181 178.919 -0.738 RESID 79 (A): CA 55.995 55.995 54.922 1.073 RESID 79 (A): CB 17.776 17.776 17.871 -0.095 RESID 79 (A): H 8.957 8.957 7.457 1.500 RESID 80 (A): N 120.115 120.115 120.751 -0.636 RESID 80 (A): HA 4.043 4.043 4.047 -0.004 RESID 80 (A): C 181.807 181.807 179.709 2.098 RESID 80 (A): CA 55.227 55.227 54.764 0.463 RESID 80 (A): CB 17.980 17.980 18.341 -0.361 RESID 80 (A): H 7.741 7.741 7.460 0.281 RESID 81 (L): N 119.224 119.224 118.058 1.166 RESID 81 (L): HA 4.027 4.027 3.978 0.049 RESID 81 (L): C 179.136 179.136 179.591 -0.455 RESID 81 (L): CA 57.433 57.433 57.879 -0.446 RESID 81 (L): CB 41.522 41.522 41.639 -0.117 RESID 81 (L): H 8.560 8.560 7.682 0.878 RESID 82 (T): N 120.053 120.053 115.761 4.292 RESID 82 (T): HA 3.872 3.872 3.895 -0.023 RESID 82 (T): C 176.529 176.529 176.357 0.172 RESID 82 (T): CA 68.249 68.249 66.706 1.543 RESID 82 (T): CB 67.693 67.693 68.552 -0.859 RESID 82 (T): H 8.469 8.469 8.126 0.343 RESID 83 (V): N 122.690 122.690 119.521 3.169 RESID 83 (V): HA 3.705 3.705 3.744 -0.039 RESID 83 (V): C 177.733 177.733 177.390 0.343 RESID 83 (V): CA 67.323 67.323 65.809 1.514 RESID 83 (V): CB 31.789 31.789 31.249 0.540 RESID 83 (V): H 8.166 8.166 7.301 0.865 RESID 84 (A): N 121.367 121.367 121.844 -0.477 RESID 84 (A): HA 4.136 4.136 4.090 0.046 RESID 84 (A): C 180.067 180.067 179.380 0.687 RESID 84 (A): CA 55.212 55.212 54.847 0.365 RESID 84 (A): CB 17.784 17.784 18.380 -0.596 RESID 84 (A): H 7.801 7.801 7.837 -0.036 RESID 85 (M): N 119.810 119.810 117.754 2.056 RESID 85 (M): HA 4.014 4.014 4.181 -0.167 RESID 85 (M): C 177.664 177.664 177.212 0.452 RESID 85 (M): CA 58.977 58.977 59.302 -0.325 RESID 85 (M): CB 33.632 33.632 32.399 1.233 RESID 85 (M): H 8.339 8.339 7.847 0.492 RESID 86 (N): N 119.167 119.167 118.375 0.792 RESID 86 (N): HA 4.184 4.184 4.543 -0.359 RESID 86 (N): C 176.387 176.387 177.591 -1.204 RESID 86 (N): CA 57.472 57.472 56.515 0.957 RESID 86 (N): CB 39.739 39.739 37.094 2.645 RESID 86 (N): H 8.371 8.371 8.017 0.354 RESID 87 (N): N 116.751 116.751 119.853 -3.102 RESID 87 (N): HA 4.402 4.402 4.509 -0.107 RESID 87 (N): C 176.573 176.573 177.719 -1.146 RESID 87 (N): CA 55.092 55.092 56.505 -1.413 RESID 87 (N): CB 37.756 37.756 38.719 -0.963 RESID 87 (N): H 8.117 8.117 7.508 0.609 RESID 88 (F): N 119.016 119.016 121.330 -2.314 RESID 88 (F): HA 4.287 4.287 4.263 0.024 RESID 88 (F): C 176.952 176.952 178.124 -1.172 RESID 88 (F): CA 59.797 59.797 61.394 -1.597 RESID 88 (F): CB 38.996 38.996 39.305 -0.309 RESID 88 (F): H 7.894 7.894 8.496 -0.602 RESID 89 (F): N 117.551 117.551 120.639 -3.088 RESID 89 (F): HA 4.202 4.202 4.171 0.031 RESID 89 (F): C 176.774 176.774 177.600 -0.826 RESID 89 (F): CA 59.363 59.363 61.853 -2.490 RESID 89 (F): CB 39.596 39.596 39.301 0.295 RESID 89 (F): H 7.992 7.992 9.052 -1.060 RESID 90 (W): N 118.708 118.708 121.176 -2.468 RESID 90 (W): HA 4.508 4.508 4.243 0.265 RESID 90 (W): C 176.595 176.595 177.364 -0.769 RESID 90 (W): CA 57.796 57.796 60.691 -2.895 RESID 90 (W): CB 29.647 29.647 29.483 0.164 RESID 90 (W): H 7.940 7.940 8.696 -0.756 RESID 91 (E): N 120.380 120.380 118.232 2.148 RESID 91 (E): HA 4.160 4.160 3.878 0.282 RESID 91 (E): CA 57.098 57.098 58.152 -1.054 RESID 91 (E): CB 29.881 29.881 29.608 0.273 RESID 91 (E): H 7.866 7.866 7.718 0.148 RESID 92 (N): HA 4.664 4.664 4.561 0.103 RESID 92 (N): C 173.973 173.973 173.020 0.953 RESID 92 (N): CA 53.122 53.122 53.057 0.065 RESID 92 (N): CB 39.144 39.144 39.168 -0.024 N HA C CA CB H RESID 3 (E): -4.234 0.056 1.201 1.117 -0.107 0.358 RESID 4 (L): 0.118 0.064 0.294 -0.524 0.632 1.021 RESID 5 (E): 1.206 0.036 0.592 0.334 0.030 0.186 RESID 6 (T): 0.066 -0.049 -0.316 -0.233 -0.057 0.251 RESID 7 (A): 1.959 0.021 ----- 0.976 -0.275 -0.083 RESID 8 (M): -1.016 -0.299 ----- 2.110 1.534 -0.014 RESID 9 (E): -1.203 -0.125 0.479 0.118 0.450 0.002 RESID 10 (T): 2.219 -0.156 -1.124 0.559 0.254 0.986 RESID 11 (L): -0.949 -0.276 1.586 1.013 0.464 0.207 RESID 12 (I): -0.214 0.056 -0.260 0.117 1.880 0.225 RESID 13 (N): 3.303 0.100 1.028 -0.426 -0.632 0.882 RESID 14 (V): 2.953 -0.083 -0.080 0.690 0.697 0.971 RESID 15 (F): -5.248 -0.440 0.120 0.127 0.319 -1.611 RESID 16 (H): -5.201 0.590 -0.067 -1.491 -1.526 -1.228 RESID 17 (A): 2.403 0.176 -0.546 -1.023 -0.215 -0.054 RESID 18 (H): -4.986 0.192 -1.918 -1.880 2.870 -1.275 RESID 19 (S): -0.645 -0.558 0.199 0.457 -1.572 0.480 RESID 20 (G): 2.109 ----- -1.769 -0.744 ----- -0.098 RESID 21 (K): 1.322 -0.045 0.026 1.091 -0.134 -0.435 RESID 22 (E): -1.886 0.260 ----- -0.904 0.335 2.056 RESID 23 (G): ----- ----- ----- 1.006 ----- ----- RESID 25 (K): ----- 0.459 -1.294 -1.108 -1.146 ----- RESID 26 (Y): 4.123 0.309 -2.978 -3.650 -0.477 1.465 RESID 27 (K): -2.948 0.496 0.049 -0.026 3.288 -0.153 RESID 28 (L): 1.218 0.397 0.518 -0.804 -1.647 0.958 RESID 29 (S): 2.064 -0.250 -0.385 -0.147 0.212 1.620 RESID 30 (K): -5.381 -0.066 -0.496 0.158 -0.479 -0.200 RESID 31 (K): -0.118 -0.144 -0.167 -0.035 1.204 -0.642 RESID 32 (E): -0.486 -0.346 -0.916 -0.370 1.307 -0.225 RESID 33 (L): -2.659 -0.132 -0.583 -0.586 -0.423 0.712 RESID 34 (K): -0.397 -0.207 -1.295 0.239 -0.249 -0.352 RESID 35 (E): -2.068 -0.162 -0.284 0.474 -0.323 0.078 RESID 36 (L): 3.350 -1.137 0.204 1.857 0.868 0.409 RESID 37 (L): -0.290 -0.290 -0.259 0.384 -0.039 0.132 RESID 38 (Q): -2.712 -0.084 -0.950 -0.406 0.453 0.223 RESID 39 (T): -3.915 0.124 0.321 -0.945 1.122 -0.128 RESID 40 (E): -1.792 0.458 0.756 -0.713 1.302 0.307 RESID 41 (L): 0.383 0.379 -0.530 -1.099 -0.032 -0.439 RESID 42 (S): -6.294 -0.024 ----- -0.379 -0.007 -0.721 RESID 43 (G): 1.467 ----- -0.538 0.005 ----- 0.495 RESID 44 (F): -1.336 0.279 -0.365 -1.112 0.384 -0.137 RESID 45 (L): -1.295 -0.063 0.282 -1.429 0.144 -0.169 RESID 46 (D): 3.640 -0.077 0.169 1.708 1.351 -0.078 RESID 47 (A): -0.476 0.351 -0.203 -0.692 0.826 -0.125 RESID 48 (Q): -1.456 0.049 ----- -1.005 -0.521 0.234 RESID 49 (K): ----- 0.146 -2.317 -2.660 0.375 ----- RESID 50 (D): -2.505 0.246 -2.036 -2.823 2.097 -0.174 RESID 51 (V): 1.025 0.320 -1.253 -2.037 0.204 0.457 RESID 52 (D): 0.568 0.464 -1.542 -3.120 -0.009 0.364 RESID 53 (A): 0.905 -0.155 -0.121 0.467 1.124 -0.179 RESID 54 (V): -2.313 -0.105 -0.659 0.284 -0.795 0.196 RESID 55 (D): 1.333 -0.246 -0.363 0.376 0.649 -0.396 RESID 56 (K): -0.080 -0.106 -0.578 -0.402 -0.134 0.323 RESID 57 (V): 2.549 -0.111 0.018 0.335 0.464 -0.311 RESID 58 (M): -0.937 -0.187 -1.525 0.188 0.354 0.746 RESID 59 (K): -1.894 -0.099 0.320 -0.438 0.456 -0.212 RESID 60 (E): -0.225 -0.092 -0.273 -0.149 0.192 -0.078 RESID 61 (L): -1.959 0.217 1.134 -1.027 1.657 0.302 RESID 62 (D): -1.024 -0.110 0.286 0.008 -2.418 0.092 RESID 63 (E): 2.917 0.005 -0.380 0.035 0.450 -0.009 RESID 64 (N): -5.420 0.190 0.233 -2.782 -1.533 0.029 RESID 65 (G): 3.598 ----- 0.455 1.789 ----- -1.292 RESID 66 (D): -0.222 0.114 -0.416 -1.179 -0.294 0.387 RESID 67 (G): 5.294 ----- -1.549 0.626 ----- 1.314 RESID 68 (E): -3.455 0.272 -0.305 -0.808 4.358 -1.150 RESID 69 (V): 1.454 0.541 0.617 -0.488 ----- 1.161 RESID 70 (D): 3.626 0.100 -2.043 -0.288 -2.058 1.076 RESID 71 (F): -4.134 -0.565 -0.743 1.190 0.144 0.153 RESID 72 (Q): -1.718 -0.297 0.088 -0.054 0.179 -0.468 RESID 73 (E): 0.774 0.110 -0.295 -0.912 1.011 0.185 RESID 74 (Y): -0.294 0.063 -0.945 -2.196 -0.605 -0.220 RESID 75 (V): 1.575 -0.462 -1.201 -0.513 -1.084 0.097 RESID 76 (V): 2.505 -0.263 1.301 1.451 0.480 -0.444 RESID 77 (L): -0.226 0.083 -1.329 -0.095 -1.299 -0.983 RESID 78 (V): 1.431 -0.492 1.777 2.000 1.158 -0.269 RESID 79 (A): 0.937 -0.286 -0.738 1.073 -0.095 1.500 RESID 80 (A): -0.636 -0.004 2.098 0.463 -0.361 0.281 RESID 81 (L): 1.166 0.049 -0.455 -0.446 -0.117 0.878 RESID 82 (T): 4.292 -0.023 0.172 1.543 -0.859 0.343 RESID 83 (V): 3.169 -0.039 0.343 1.514 0.540 0.865 RESID 84 (A): -0.477 0.046 0.687 0.365 -0.596 -0.036 RESID 85 (M): 2.056 -0.167 0.452 -0.325 1.233 0.492 RESID 86 (N): 0.792 -0.359 -1.204 0.957 2.645 0.354 RESID 87 (N): -3.102 -0.107 -1.146 -1.413 -0.963 0.609 RESID 88 (F): -2.314 0.024 -1.172 -1.597 -0.309 -0.602 RESID 89 (F): -3.088 0.031 -0.826 -2.490 0.295 -1.060 RESID 90 (W): -2.468 0.265 -0.769 -2.895 0.164 -0.756 RESID 91 (E): 2.148 0.282 ----- -1.054 0.273 0.148 RESID 92 (N): ----- 0.103 0.953 0.065 -0.024 ----- DATA CS_STAT_INFO N RMS: 2.561 ppm Count: 85 Average Difference: 0.232 +/- 2.566 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 95 Average Difference: -0.017 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.974 ppm Count: 83 Average Difference: 0.301 +/- 0.932 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 90 Average Difference: 0.270 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 1.124 ppm Count: 84 Average Difference: -0.231 +/- 1.106 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 85 Average Difference: -0.115 +/- 0.680 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.730 4.730 4.520 0.210 RESID 2 (S): C 175.229 175.229 175.620 -0.391 RESID 2 (S): CA 57.378 57.378 57.973 -0.595 RESID 2 (S): CB 65.034 65.034 64.136 0.897 RESID 3 (E): N 123.610 123.610 122.638 0.972 RESID 3 (E): HA 4.117 4.117 4.031 0.086 RESID 3 (E): C 179.399 179.399 179.115 0.284 RESID 3 (E): CA 60.354 60.354 59.387 0.967 RESID 3 (E): CB 29.500 29.500 29.506 -0.006 RESID 3 (E): H 9.471 9.471 8.915 0.556 RESID 4 (L): N 119.878 119.878 121.340 -1.462 RESID 4 (L): HA 4.086 4.086 4.157 -0.071 RESID 4 (L): C 178.328 178.328 178.371 -0.043 RESID 4 (L): CA 58.080 58.080 57.848 0.232 RESID 4 (L): CB 42.693 42.693 41.560 1.133 RESID 4 (L): H 8.801 8.801 7.901 0.900 RESID 5 (E): N 118.960 118.960 118.042 0.918 RESID 5 (E): HA 3.996 3.996 3.987 0.009 RESID 5 (E): C 179.039 179.039 178.891 0.148 RESID 5 (E): CA 60.008 60.008 59.958 0.050 RESID 5 (E): CB 29.486 29.486 29.386 0.100 RESID 5 (E): H 8.285 8.285 8.479 -0.194 RESID 6 (T): N 116.120 116.120 116.145 -0.025 RESID 6 (T): HA 3.998 3.998 4.038 -0.040 RESID 6 (T): C 176.342 176.342 176.564 -0.222 RESID 6 (T): CA 66.497 66.497 66.128 0.369 RESID 6 (T): CB 68.598 68.598 68.789 -0.191 RESID 6 (T): H 8.361 8.361 8.039 0.322 RESID 7 (A): N 126.233 126.233 124.385 1.848 RESID 7 (A): HA 4.199 4.199 4.025 0.174 RESID 7 (A): CA 55.685 55.685 55.232 0.453 RESID 7 (A): CB 18.083 18.083 18.521 -0.438 RESID 7 (A): H 8.093 8.093 8.131 -0.038 RESID 8 (M): N 117.521 117.521 116.058 1.463 RESID 8 (M): HA 3.819 3.819 4.112 -0.293 RESID 8 (M): CA 60.880 60.880 58.993 1.887 RESID 8 (M): CB 34.270 34.270 32.040 2.230 RESID 8 (M): H 8.260 8.260 8.268 -0.008 RESID 9 (E): N 117.889 117.889 119.664 -1.775 RESID 9 (E): HA 3.911 3.911 4.039 -0.128 RESID 9 (E): C 178.952 178.952 178.577 0.375 RESID 9 (E): CA 59.875 59.875 59.302 0.573 RESID 9 (E): CB 29.650 29.650 29.105 0.545 RESID 9 (E): H 8.277 8.277 8.140 0.137 RESID 10 (T): N 118.101 118.101 112.744 5.357 RESID 10 (T): HA 4.074 4.074 4.134 -0.060 RESID 10 (T): C 175.547 175.547 176.587 -1.040 RESID 10 (T): CA 67.390 67.390 65.475 1.915 RESID 10 (T): CB 68.717 68.717 68.710 0.007 RESID 10 (T): H 8.386 8.386 7.598 0.788 RESID 11 (L): N 119.752 119.752 122.382 -2.630 RESID 11 (L): HA 3.942 3.942 4.209 -0.267 RESID 11 (L): C 180.890 180.890 179.307 1.583 RESID 11 (L): CA 59.187 59.187 57.861 1.326 RESID 11 (L): CB 41.810 41.810 41.590 0.220 RESID 11 (L): H 8.133 8.133 7.838 0.295 RESID 12 (I): N 119.545 119.545 119.714 -0.169 RESID 12 (I): HA 3.930 3.930 3.610 0.320 RESID 12 (I): C 177.898 177.898 178.066 -0.168 RESID 12 (I): CA 65.627 65.627 65.688 -0.061 RESID 12 (I): CB 39.408 39.408 37.523 1.885 RESID 12 (I): H 7.707 7.707 7.635 0.072 RESID 13 (N): N 121.759 121.759 118.414 3.345 RESID 13 (N): HA 4.556 4.556 4.565 -0.009 RESID 13 (N): C 178.891 178.891 177.827 1.064 RESID 13 (N): CA 56.390 56.390 56.692 -0.302 RESID 13 (N): CB 37.952 37.952 38.698 -0.746 RESID 13 (N): H 9.099 9.099 8.002 1.097 RESID 14 (V): N 120.595 120.595 117.430 3.165 RESID 14 (V): HA 3.815 3.815 4.086 -0.271 RESID 14 (V): C 177.122 177.122 178.326 -1.204 RESID 14 (V): CA 66.438 66.438 66.215 0.223 RESID 14 (V): CB 31.745 31.745 31.841 -0.096 RESID 14 (V): H 8.982 8.982 8.018 0.964 RESID 15 (F): N 117.585 117.585 123.082 -5.497 RESID 15 (F): HA 3.464 3.464 3.828 -0.364 RESID 15 (F): C 177.288 177.288 176.945 0.343 RESID 15 (F): CA 62.665 62.665 62.530 0.135 RESID 15 (F): CB 39.294 39.294 39.135 0.159 RESID 15 (F): H 6.989 6.989 8.367 -1.378 RESID 16 (H): N 114.928 114.928 118.511 -3.583 RESID 16 (H): HA 4.792 4.792 4.374 0.418 RESID 16 (H): C 177.242 177.242 177.952 -0.710 RESID 16 (H): CA 58.296 58.296 59.233 -0.937 RESID 16 (H): CB 28.385 28.385 29.424 -1.039 RESID 16 (H): H 7.815 7.815 8.427 -0.612 RESID 17 (A): N 123.335 123.335 121.686 1.649 RESID 17 (A): HA 4.029 4.029 3.959 0.070 RESID 17 (A): C 178.803 178.803 179.539 -0.736 RESID 17 (A): CA 54.061 54.061 55.059 -0.997 RESID 17 (A): CB 17.780 17.780 18.061 -0.280 RESID 17 (A): H 8.109 8.109 8.347 -0.238 RESID 18 (H): N 113.591 113.591 117.110 -3.519 RESID 18 (H): HA 4.378 4.378 4.191 0.187 RESID 18 (H): C 175.536 175.536 177.991 -2.455 RESID 18 (H): CA 57.392 57.392 60.091 -2.699 RESID 18 (H): CB 32.540 32.540 29.635 2.905 RESID 18 (H): H 7.049 7.049 8.255 -1.206 RESID 19 (S): N 113.634 113.634 114.224 -0.590 RESID 19 (S): HA 3.656 3.656 4.261 -0.605 RESID 19 (S): C 176.740 176.740 176.532 0.208 RESID 19 (S): CA 61.272 61.272 60.275 0.997 RESID 19 (S): CB 61.235 61.235 63.038 -1.804 RESID 19 (S): H 8.465 8.465 7.998 0.467 RESID 20 (G): N 111.629 111.629 110.034 1.595 RESID 20 (G): C 173.486 173.486 175.231 -1.745 RESID 20 (G): CA 45.321 45.321 45.971 -0.650 RESID 20 (G): H 7.756 7.756 7.971 -0.215 RESID 21 (K): N 122.117 122.117 120.059 2.058 RESID 21 (K): HA 3.908 3.908 4.051 -0.143 RESID 21 (K): C 177.124 177.124 176.412 0.712 RESID 21 (K): CA 59.398 59.398 58.093 1.305 RESID 21 (K): CB 32.631 32.631 32.801 -0.170 RESID 21 (K): H 7.206 7.206 7.686 -0.480 RESID 22 (E): N 115.840 115.840 118.068 -2.228 RESID 22 (E): HA 4.656 4.656 4.476 0.179 RESID 22 (E): CA 54.156 54.156 55.272 -1.116 RESID 22 (E): CB 33.103 33.103 32.098 1.005 RESID 22 (E): H 9.370 9.370 7.442 1.928 RESID 23 (G): CA 45.829 45.829 44.784 1.045 RESID 25 (K): HA 4.285 4.285 3.929 0.356 RESID 25 (K): C 176.297 176.297 178.028 -1.731 RESID 25 (K): CA 57.916 57.916 58.896 -0.980 RESID 25 (K): CB 31.257 31.257 32.493 -1.236 RESID 26 (Y): N 119.946 119.946 115.303 4.643 RESID 26 (Y): HA 4.663 4.663 4.324 0.339 RESID 26 (Y): C 173.587 173.587 176.473 -2.886 RESID 26 (Y): CA 56.230 56.230 59.773 -3.543 RESID 26 (Y): CB 37.961 37.961 38.205 -0.244 RESID 26 (Y): H 9.450 9.450 7.955 1.495 RESID 27 (K): N 114.809 114.809 117.675 -2.866 RESID 27 (K): HA 5.106 5.106 4.666 0.440 RESID 27 (K): C 174.574 174.574 175.190 -0.616 RESID 27 (K): CA 54.987 54.987 54.562 0.425 RESID 27 (K): CB 38.777 38.777 35.098 3.679 RESID 27 (K): H 7.104 7.104 7.326 -0.222 RESID 28 (L): N 125.814 125.814 125.533 0.281 RESID 28 (L): HA 5.162 5.162 4.784 0.378 RESID 28 (L): C 175.852 175.852 175.692 0.160 RESID 28 (L): CA 52.752 52.752 53.628 -0.876 RESID 28 (L): CB 42.998 42.998 44.337 -1.339 RESID 28 (L): H 9.759 9.759 8.605 1.154 RESID 29 (S): N 120.926 120.926 120.240 0.686 RESID 29 (S): HA 4.552 4.552 4.809 -0.257 RESID 29 (S): C 174.361 174.361 175.189 -0.828 RESID 29 (S): CA 56.290 56.290 57.465 -1.175 RESID 29 (S): CB 65.304 65.304 66.038 -0.734 RESID 29 (S): H 9.919 9.919 8.369 1.550 RESID 30 (K): N 120.307 120.307 125.405 -5.098 RESID 30 (K): HA 3.838 3.838 3.967 -0.129 RESID 30 (K): C 177.758 177.758 178.440 -0.682 RESID 30 (K): CA 61.317 61.317 60.104 1.213 RESID 30 (K): CB 32.135 32.135 32.227 -0.092 RESID 30 (K): H 8.874 8.874 9.040 -0.166 RESID 31 (K): N 118.292 118.292 118.011 0.281 RESID 31 (K): HA 3.904 3.904 4.006 -0.102 RESID 31 (K): C 178.651 178.651 178.567 0.084 RESID 31 (K): CA 59.383 59.383 59.810 -0.427 RESID 31 (K): CB 33.096 33.096 31.920 1.176 RESID 31 (K): H 7.940 7.940 8.461 -0.521 RESID 32 (E): N 119.337 119.337 119.306 0.031 RESID 32 (E): HA 3.907 3.907 4.029 -0.122 RESID 32 (E): C 178.422 178.422 179.196 -0.774 RESID 32 (E): CA 58.785 58.785 59.238 -0.453 RESID 32 (E): CB 30.997 30.997 29.346 1.651 RESID 32 (E): H 7.535 7.535 7.564 -0.029 RESID 33 (L): N 119.503 119.503 121.483 -1.980 RESID 33 (L): HA 3.910 3.910 4.056 -0.146 RESID 33 (L): C 177.573 177.573 178.086 -0.513 RESID 33 (L): CA 57.722 57.722 58.195 -0.473 RESID 33 (L): CB 41.534 41.534 41.954 -0.420 RESID 33 (L): H 9.098 9.098 8.333 0.765 RESID 34 (K): N 119.138 119.138 119.400 -0.262 RESID 34 (K): HA 3.647 3.647 3.873 -0.226 RESID 34 (K): C 177.325 177.325 178.635 -1.310 RESID 34 (K): CA 60.654 60.654 60.136 0.517 RESID 34 (K): CB 32.005 32.005 32.185 -0.180 RESID 34 (K): H 8.276 8.276 8.306 -0.030 RESID 35 (E): N 117.517 117.517 119.880 -2.363 RESID 35 (E): HA 3.963 3.963 4.097 -0.134 RESID 35 (E): C 178.742 178.742 179.105 -0.363 RESID 35 (E): CA 59.515 59.515 59.337 0.178 RESID 35 (E): CB 29.050 29.050 29.732 -0.682 RESID 35 (E): H 7.757 7.757 7.704 0.053 RESID 36 (L): N 124.513 124.513 121.772 2.741 RESID 36 (L): HA 2.684 2.684 4.013 -1.329 RESID 36 (L): C 178.503 178.503 178.480 0.023 RESID 36 (L): CA 59.820 59.820 58.257 1.563 RESID 36 (L): CB 41.987 41.987 41.943 0.044 RESID 36 (L): H 8.336 8.336 8.220 0.116 RESID 37 (L): N 118.901 118.901 118.494 0.407 RESID 37 (L): HA 3.725 3.725 4.063 -0.338 RESID 37 (L): C 178.529 178.529 179.584 -1.055 RESID 37 (L): CA 58.365 58.365 57.822 0.543 RESID 37 (L): CB 41.793 41.793 40.389 1.404 RESID 37 (L): H 8.696 8.696 8.416 0.280 RESID 38 (Q): N 114.582 114.582 119.344 -4.762 RESID 38 (Q): HA 3.959 3.959 4.098 -0.139 RESID 38 (Q): C 177.534 177.534 177.935 -0.401 RESID 38 (Q): CA 58.597 58.597 58.878 -0.281 RESID 38 (Q): CB 29.202 29.202 28.378 0.824 RESID 38 (Q): H 8.535 8.535 8.461 0.074 RESID 39 (T): N 110.032 110.032 113.841 -3.809 RESID 39 (T): HA 4.241 4.241 4.184 0.057 RESID 39 (T): C 176.324 176.324 176.117 0.207 RESID 39 (T): CA 64.792 64.792 65.718 -0.926 RESID 39 (T): CB 70.020 70.020 68.838 1.182 RESID 39 (T): H 7.874 7.874 7.986 -0.112 RESID 40 (E): N 117.312 117.312 119.049 -1.737 RESID 40 (E): HA 4.761 4.761 4.185 0.576 RESID 40 (E): C 177.746 177.746 176.978 0.768 RESID 40 (E): CA 56.382 56.382 57.799 -1.417 RESID 40 (E): CB 31.675 31.675 30.274 1.401 RESID 40 (E): H 8.453 8.453 8.017 0.436 RESID 41 (L): N 121.084 121.084 120.241 0.843 RESID 41 (L): HA 5.012 5.012 4.560 0.452 RESID 41 (L): C 176.802 176.802 178.472 -1.670 RESID 41 (L): CA 52.675 52.675 53.748 -1.073 RESID 41 (L): CB 43.709 43.709 42.910 0.799 RESID 41 (L): H 7.676 7.676 7.967 -0.291 RESID 42 (S): N 116.572 116.572 119.002 -2.430 RESID 42 (S): HA 4.042 4.042 4.209 -0.167 RESID 42 (S): CA 61.686 61.686 60.928 0.758 RESID 42 (S): CB 62.736 62.736 62.388 0.348 RESID 42 (S): H 8.259 8.259 8.878 -0.619 RESID 43 (G): N 111.411 111.411 109.694 1.717 RESID 43 (G): C 175.539 175.539 175.416 0.123 RESID 43 (G): CA 46.183 46.183 46.211 -0.028 RESID 43 (G): H 8.856 8.856 8.327 0.529 RESID 44 (F): N 122.411 122.411 122.300 0.111 RESID 44 (F): HA 4.346 4.346 4.067 0.279 RESID 44 (F): C 176.886 176.886 177.705 -0.819 RESID 44 (F): CA 59.861 59.861 61.408 -1.547 RESID 44 (F): CB 39.639 39.639 39.321 0.318 RESID 44 (F): H 7.966 7.966 7.839 0.127 RESID 45 (L): N 119.373 119.373 119.437 -0.064 RESID 45 (L): HA 3.911 3.911 4.105 -0.194 RESID 45 (L): C 178.141 178.141 177.621 0.520 RESID 45 (L): CA 56.394 56.394 57.666 -1.272 RESID 45 (L): CB 41.920 41.920 42.072 -0.152 RESID 45 (L): H 8.175 8.175 8.273 -0.098 RESID 46 (D): N 119.841 119.841 117.275 2.566 RESID 46 (D): HA 4.365 4.365 4.700 -0.335 RESID 46 (D): C 176.755 176.755 176.165 0.590 RESID 46 (D): CA 55.543 55.543 53.963 1.580 RESID 46 (D): CB 40.858 40.858 40.396 0.462 RESID 46 (D): H 8.305 8.305 7.944 0.361 RESID 47 (A): N 120.823 120.823 121.545 -0.722 RESID 47 (A): HA 4.143 4.143 3.965 0.178 RESID 47 (A): C 177.771 177.771 178.459 -0.688 RESID 47 (A): CA 52.886 52.886 54.491 -1.605 RESID 47 (A): CB 18.707 18.707 18.680 0.027 RESID 47 (A): H 7.569 7.569 7.224 0.345 RESID 48 (Q): N 116.276 116.276 117.389 -1.113 RESID 48 (Q): HA 4.114 4.114 3.838 0.276 RESID 48 (Q): CA 55.241 55.241 58.682 -3.441 RESID 48 (Q): CB 28.419 28.419 28.278 0.141 RESID 48 (Q): H 7.630 7.630 8.379 -0.749 RESID 49 (K): HA 4.110 4.110 4.002 0.108 RESID 49 (K): C 176.043 176.043 178.821 -2.778 RESID 49 (K): CA 56.708 56.708 59.018 -2.310 RESID 49 (K): CB 32.161 32.161 31.722 0.439 RESID 50 (D): N 118.661 118.661 121.377 -2.716 RESID 50 (D): HA 4.612 4.612 4.350 0.262 RESID 50 (D): C 176.379 176.379 178.812 -2.433 RESID 50 (D): CA 53.995 53.995 56.765 -2.770 RESID 50 (D): CB 41.931 41.931 39.972 1.959 RESID 50 (D): H 8.000 8.000 7.960 0.040 RESID 51 (V): N 121.056 121.056 120.719 0.337 RESID 51 (V): HA 3.958 3.958 3.691 0.267 RESID 51 (V): C 176.124 176.124 177.490 -1.366 RESID 51 (V): CA 63.570 63.570 65.623 -2.053 RESID 51 (V): CB 32.255 32.255 31.356 0.899 RESID 51 (V): H 8.241 8.241 8.145 0.096 RESID 52 (D): N 121.216 121.216 120.300 0.916 RESID 52 (D): HA 4.754 4.754 4.345 0.409 RESID 52 (D): C 176.362 176.362 178.384 -2.022 RESID 52 (D): CA 53.842 53.842 57.283 -3.441 RESID 52 (D): CB 40.388 40.388 39.889 0.499 RESID 52 (D): H 8.436 8.436 8.190 0.246 RESID 53 (A): N 123.401 123.401 122.702 0.699 RESID 53 (A): HA 3.924 3.924 4.104 -0.180 RESID 53 (A): C 179.199 179.199 179.456 -0.257 RESID 53 (A): CA 55.207 55.207 54.767 0.440 RESID 53 (A): CB 19.297 19.297 18.200 1.097 RESID 53 (A): H 7.781 7.781 7.921 -0.140 RESID 54 (V): N 116.110 116.110 118.847 -2.737 RESID 54 (V): HA 3.449 3.449 3.670 -0.221 RESID 54 (V): C 176.334 176.334 177.318 -0.984 RESID 54 (V): CA 66.250 66.250 65.561 0.689 RESID 54 (V): CB 30.937 30.937 31.291 -0.354 RESID 54 (V): H 8.306 8.306 7.873 0.433 RESID 55 (D): N 120.466 120.466 119.397 1.069 RESID 55 (D): HA 4.153 4.153 4.396 -0.243 RESID 55 (D): C 178.319 178.319 179.008 -0.689 RESID 55 (D): CA 57.583 57.583 57.324 0.259 RESID 55 (D): CB 40.838 40.838 40.277 0.561 RESID 55 (D): H 7.689 7.689 8.083 -0.394 RESID 56 (K): N 119.074 119.074 119.464 -0.390 RESID 56 (K): HA 3.966 3.966 4.060 -0.094 RESID 56 (K): C 178.703 178.703 179.217 -0.514 RESID 56 (K): CA 58.769 58.769 59.249 -0.480 RESID 56 (K): CB 32.441 32.441 32.588 -0.147 RESID 56 (K): H 7.645 7.645 7.342 0.303 RESID 57 (V): N 119.756 119.756 116.559 3.197 RESID 57 (V): HA 3.719 3.719 3.935 -0.216 RESID 57 (V): C 177.546 177.546 177.480 0.066 RESID 57 (V): CA 65.891 65.891 65.167 0.724 RESID 57 (V): CB 31.639 31.639 31.115 0.524 RESID 57 (V): H 7.933 7.933 8.159 -0.226 RESID 58 (M): N 118.541 118.541 119.993 -1.452 RESID 58 (M): HA 3.928 3.928 4.099 -0.171 RESID 58 (M): C 176.937 176.937 178.597 -1.660 RESID 58 (M): CA 58.527 58.527 58.243 0.284 RESID 58 (M): CB 31.330 31.330 30.998 0.332 RESID 58 (M): H 8.443 8.443 7.687 0.756 RESID 59 (K): N 116.084 116.084 118.451 -2.367 RESID 59 (K): HA 3.915 3.915 3.996 -0.081 RESID 59 (K): C 178.797 178.797 178.172 0.625 RESID 59 (K): CA 58.934 58.934 59.534 -0.600 RESID 59 (K): CB 32.476 32.476 32.208 0.268 RESID 59 (K): H 7.639 7.639 7.506 0.133 RESID 60 (E): N 117.190 117.190 116.952 0.238 RESID 60 (E): HA 4.029 4.029 4.113 -0.084 RESID 60 (E): C 178.130 178.130 178.478 -0.348 RESID 60 (E): CA 58.244 58.244 58.290 -0.046 RESID 60 (E): CB 29.912 29.912 29.648 0.264 RESID 60 (E): H 7.615 7.615 7.826 -0.211 RESID 61 (L): N 116.051 116.051 117.439 -1.388 RESID 61 (L): HA 4.348 4.348 4.108 0.240 RESID 61 (L): C 178.840 178.840 177.519 1.321 RESID 61 (L): CA 55.238 55.238 56.503 -1.265 RESID 61 (L): CB 44.032 44.032 42.449 1.583 RESID 61 (L): H 8.051 8.051 7.452 0.599 RESID 62 (D): N 116.893 116.893 118.126 -1.233 RESID 62 (D): HA 4.687 4.687 4.825 -0.138 RESID 62 (D): C 176.520 176.520 176.385 0.135 RESID 62 (D): CA 53.378 53.378 53.225 0.153 RESID 62 (D): CB 38.836 38.836 40.902 -2.066 RESID 62 (D): H 8.037 8.037 8.008 0.029 RESID 63 (E): N 129.208 129.208 125.020 4.188 RESID 63 (E): HA 4.035 4.035 4.039 -0.004 RESID 63 (E): C 177.453 177.453 177.957 -0.504 RESID 63 (E): CA 58.563 58.563 58.523 0.040 RESID 63 (E): CB 30.373 30.373 29.835 0.538 RESID 63 (E): H 8.367 8.367 8.246 0.121 RESID 64 (N): N 112.618 112.618 118.285 -5.667 RESID 64 (N): HA 4.728 4.728 4.550 0.178 RESID 64 (N): C 176.408 176.408 176.355 0.053 RESID 64 (N): CA 51.871 51.871 54.762 -2.891 RESID 64 (N): CB 37.189 37.189 38.687 -1.498 RESID 64 (N): H 8.003 8.003 7.958 0.045 RESID 65 (G): N 109.111 109.111 105.521 3.590 RESID 65 (G): C 174.875 174.875 174.552 0.323 RESID 65 (G): CA 47.387 47.387 45.542 1.845 RESID 65 (G): H 7.559 7.559 8.941 -1.382 RESID 66 (D): N 119.196 119.196 120.092 -0.896 RESID 66 (D): HA 4.530 4.530 4.417 0.113 RESID 66 (D): C 177.275 177.275 177.796 -0.521 RESID 66 (D): CA 53.200 53.200 54.413 -1.213 RESID 66 (D): CB 40.371 40.371 40.830 -0.459 RESID 66 (D): H 8.130 8.130 7.747 0.383 RESID 67 (G): N 113.254 113.254 108.620 4.634 RESID 67 (G): C 172.520 172.520 173.851 -1.331 RESID 67 (G): CA 45.550 45.550 44.889 0.661 RESID 67 (G): H 10.301 10.301 9.132 1.169 RESID 68 (E): N 117.002 117.002 120.389 -3.387 RESID 68 (E): HA 4.805 4.805 4.497 0.308 RESID 68 (E): C 175.151 175.151 175.233 -0.082 RESID 68 (E): CA 54.428 54.428 55.361 -0.933 RESID 68 (E): CB 36.146 36.146 32.531 3.615 RESID 68 (E): H 7.739 7.739 8.827 -1.088 RESID 69 (V): N 125.146 125.146 123.063 2.083 RESID 69 (V): HA 5.235 5.235 4.773 0.462 RESID 69 (V): C 175.901 175.901 174.983 0.918 RESID 69 (V): CA 61.072 61.072 61.282 -0.210 RESID 69 (V): H 9.408 9.408 7.996 1.412 RESID 70 (D): N 129.208 129.208 125.491 3.717 RESID 70 (D): HA 5.146 5.146 4.948 0.198 RESID 70 (D): C 174.952 174.952 176.746 -1.794 RESID 70 (D): CA 52.410 52.410 52.123 0.287 RESID 70 (D): CB 41.555 41.555 43.114 -1.559 RESID 70 (D): H 9.119 9.119 8.357 0.762 RESID 71 (F): N 118.382 118.382 120.275 -1.893 RESID 71 (F): HA 2.903 2.903 3.510 -0.607 RESID 71 (F): C 176.522 176.522 177.260 -0.738 RESID 71 (F): CA 63.578 63.578 62.045 1.533 RESID 71 (F): CB 39.374 39.374 39.117 0.257 RESID 71 (F): H 8.963 8.963 8.655 0.308 RESID 72 (Q): N 116.673 116.673 118.680 -2.007 RESID 72 (Q): HA 3.692 3.692 3.968 -0.276 RESID 72 (Q): C 178.083 178.083 178.383 -0.300 RESID 72 (Q): CA 59.574 59.574 59.597 -0.023 RESID 72 (Q): CB 28.265 28.265 28.251 0.014 RESID 72 (Q): H 8.037 8.037 8.627 -0.590 RESID 73 (E): N 120.169 120.169 119.591 0.578 RESID 73 (E): HA 4.093 4.093 4.002 0.091 RESID 73 (E): C 178.561 178.561 178.802 -0.241 RESID 73 (E): CA 58.482 58.482 59.202 -0.720 RESID 73 (E): CB 30.260 30.260 29.803 0.457 RESID 73 (E): H 8.309 8.309 9.567 -1.258 RESID 74 (Y): N 121.466 121.466 121.637 -0.171 RESID 74 (Y): HA 4.101 4.101 4.040 0.061 RESID 74 (Y): C 176.482 176.482 177.342 -0.860 RESID 74 (Y): CA 59.609 59.609 61.630 -2.021 RESID 74 (Y): CB 37.748 37.748 38.489 -0.741 RESID 74 (Y): H 8.343 8.343 8.371 -0.028 RESID 75 (V): N 120.342 120.342 118.839 1.503 RESID 75 (V): HA 2.901 2.901 3.439 -0.538 RESID 75 (V): C 176.555 176.555 177.759 -1.204 RESID 75 (V): CA 66.186 66.186 65.552 0.634 RESID 75 (V): CB 30.737 30.737 31.143 -0.406 RESID 75 (V): H 8.091 8.091 7.885 0.206 RESID 76 (V): N 120.251 120.251 117.342 2.909 RESID 76 (V): HA 3.426 3.426 3.725 -0.299 RESID 76 (V): C 178.699 178.699 177.283 1.416 RESID 76 (V): CA 66.793 66.793 66.028 0.765 RESID 76 (V): CB 31.213 31.213 31.285 -0.072 RESID 76 (V): H 7.112 7.112 7.187 -0.075 RESID 77 (L): N 120.890 120.890 121.174 -0.284 RESID 77 (L): HA 4.025 4.025 3.840 0.185 RESID 77 (L): C 177.341 177.341 178.325 -0.984 RESID 77 (L): CA 57.770 57.770 58.065 -0.295 RESID 77 (L): CB 40.531 40.531 41.891 -1.360 RESID 77 (L): H 6.855 6.855 7.668 -0.813 RESID 78 (V): N 116.928 116.928 114.261 2.667 RESID 78 (V): HA 3.133 3.133 3.541 -0.408 RESID 78 (V): C 179.122 179.122 177.410 1.712 RESID 78 (V): CA 66.706 66.706 65.447 1.259 RESID 78 (V): CB 31.498 31.498 30.984 0.514 RESID 78 (V): H 7.537 7.537 7.961 -0.424 RESID 79 (A): N 124.419 124.419 123.681 0.738 RESID 79 (A): HA 3.675 3.675 3.970 -0.295 RESID 79 (A): C 178.181 178.181 178.992 -0.811 RESID 79 (A): CA 55.995 55.995 54.810 1.185 RESID 79 (A): CB 17.776 17.776 18.092 -0.316 RESID 79 (A): H 8.957 8.957 7.545 1.412 RESID 80 (A): N 120.115 120.115 120.946 -0.831 RESID 80 (A): HA 4.043 4.043 4.036 0.007 RESID 80 (A): C 181.807 181.807 179.741 2.066 RESID 80 (A): CA 55.227 55.227 54.806 0.421 RESID 80 (A): CB 17.980 17.980 18.256 -0.276 RESID 80 (A): H 7.741 7.741 7.675 0.066 RESID 81 (L): N 119.224 119.224 117.609 1.615 RESID 81 (L): HA 4.027 4.027 3.949 0.078 RESID 81 (L): C 179.136 179.136 179.790 -0.654 RESID 81 (L): CA 57.433 57.433 57.328 0.105 RESID 81 (L): CB 41.522 41.522 41.523 -0.001 RESID 81 (L): H 8.560 8.560 7.494 1.066 RESID 82 (T): N 120.053 120.053 115.721 4.332 RESID 82 (T): HA 3.872 3.872 3.937 -0.065 RESID 82 (T): C 176.529 176.529 176.500 0.029 RESID 82 (T): CA 68.249 68.249 66.834 1.415 RESID 82 (T): CB 67.693 67.693 68.447 -0.754 RESID 82 (T): H 8.469 8.469 8.252 0.217 RESID 83 (V): N 122.690 122.690 120.296 2.394 RESID 83 (V): HA 3.705 3.705 3.764 -0.059 RESID 83 (V): C 177.733 177.733 177.550 0.183 RESID 83 (V): CA 67.323 67.323 65.915 1.408 RESID 83 (V): CB 31.789 31.789 30.993 0.796 RESID 83 (V): H 8.166 8.166 7.339 0.827 RESID 84 (A): N 121.367 121.367 122.052 -0.685 RESID 84 (A): HA 4.136 4.136 4.070 0.066 RESID 84 (A): C 180.067 180.067 179.500 0.567 RESID 84 (A): CA 55.212 55.212 55.160 0.052 RESID 84 (A): CB 17.784 17.784 18.135 -0.351 RESID 84 (A): H 7.801 7.801 7.873 -0.072 RESID 85 (M): N 119.810 119.810 118.595 1.215 RESID 85 (M): HA 4.014 4.014 4.148 -0.134 RESID 85 (M): C 177.664 177.664 178.065 -0.401 RESID 85 (M): CA 58.977 58.977 59.067 -0.090 RESID 85 (M): CB 33.632 33.632 32.441 1.191 RESID 85 (M): H 8.339 8.339 7.765 0.574 RESID 86 (N): N 119.167 119.167 118.195 0.972 RESID 86 (N): HA 4.184 4.184 4.449 -0.265 RESID 86 (N): C 176.387 176.387 177.630 -1.243 RESID 86 (N): CA 57.472 57.472 56.731 0.741 RESID 86 (N): CB 39.739 39.739 38.245 1.494 RESID 86 (N): H 8.371 8.371 7.849 0.522 RESID 87 (N): N 116.751 116.751 118.561 -1.810 RESID 87 (N): HA 4.402 4.402 4.506 -0.104 RESID 87 (N): C 176.573 176.573 177.758 -1.185 RESID 87 (N): CA 55.092 55.092 56.355 -1.263 RESID 87 (N): CB 37.756 37.756 38.717 -0.961 RESID 87 (N): H 8.117 8.117 7.835 0.282 RESID 88 (F): N 119.016 119.016 121.263 -2.247 RESID 88 (F): HA 4.287 4.287 4.229 0.058 RESID 88 (F): C 176.952 176.952 178.012 -1.060 RESID 88 (F): CA 59.797 59.797 61.328 -1.531 RESID 88 (F): CB 38.996 38.996 39.172 -0.176 RESID 88 (F): H 7.894 7.894 8.389 -0.495 RESID 89 (F): N 117.551 117.551 120.623 -3.072 RESID 89 (F): HA 4.202 4.202 4.143 0.059 RESID 89 (F): C 176.774 176.774 177.517 -0.743 RESID 89 (F): CA 59.363 59.363 61.981 -2.618 RESID 89 (F): CB 39.596 39.596 39.223 0.373 RESID 89 (F): H 7.992 7.992 8.813 -0.821 RESID 90 (W): N 118.708 118.708 120.843 -2.135 RESID 90 (W): HA 4.508 4.508 4.293 0.215 RESID 90 (W): C 176.595 176.595 177.337 -0.742 RESID 90 (W): CA 57.796 57.796 60.691 -2.896 RESID 90 (W): CB 29.647 29.647 29.482 0.165 RESID 90 (W): H 7.940 7.940 8.060 -0.120 RESID 91 (E): N 120.380 120.380 118.048 2.332 RESID 91 (E): HA 4.160 4.160 3.892 0.268 RESID 91 (E): CA 57.098 57.098 57.905 -0.807 RESID 91 (E): CB 29.881 29.881 29.526 0.355 RESID 91 (E): H 7.866 7.866 7.712 0.154 RESID 92 (N): HA 4.664 4.664 4.522 0.142 RESID 92 (N): C 173.973 173.973 173.283 0.690 RESID 92 (N): CA 53.122 53.122 52.880 0.242 RESID 92 (N): CB 39.144 39.144 38.942 0.202 N HA C CA CB H RESID 3 (E): 0.972 0.086 0.284 0.967 -0.006 0.556 RESID 4 (L): -1.462 -0.071 -0.043 0.232 1.133 0.900 RESID 5 (E): 0.918 0.009 0.148 0.050 0.100 -0.194 RESID 6 (T): -0.025 -0.040 -0.222 0.369 -0.191 0.322 RESID 7 (A): 1.848 0.174 ----- 0.453 -0.438 -0.038 RESID 8 (M): 1.463 -0.293 ----- 1.887 2.230 -0.008 RESID 9 (E): -1.775 -0.128 0.375 0.573 0.545 0.137 RESID 10 (T): 5.357 -0.060 -1.040 1.915 0.007 0.788 RESID 11 (L): -2.630 -0.267 1.583 1.326 0.220 0.295 RESID 12 (I): -0.169 0.320 -0.168 -0.061 1.885 0.072 RESID 13 (N): 3.345 -0.009 1.064 -0.302 -0.746 1.097 RESID 14 (V): 3.165 -0.271 -1.204 0.223 -0.096 0.964 RESID 15 (F): -5.497 -0.364 0.343 0.135 0.159 -1.378 RESID 16 (H): -3.583 0.418 -0.710 -0.937 -1.039 -0.612 RESID 17 (A): 1.649 0.070 -0.736 -0.997 -0.280 -0.238 RESID 18 (H): -3.519 0.187 -2.455 -2.699 2.905 -1.206 RESID 19 (S): -0.590 -0.605 0.208 0.997 -1.804 0.467 RESID 20 (G): 1.595 ----- -1.745 -0.650 ----- -0.215 RESID 21 (K): 2.058 -0.143 0.712 1.305 -0.170 -0.480 RESID 22 (E): -2.228 0.179 ----- -1.116 1.005 1.928 RESID 23 (G): ----- ----- ----- 1.045 ----- ----- RESID 25 (K): ----- 0.356 -1.731 -0.980 -1.236 ----- RESID 26 (Y): 4.643 0.339 -2.886 -3.543 -0.244 1.495 RESID 27 (K): -2.866 0.440 -0.616 0.425 3.679 -0.222 RESID 28 (L): 0.281 0.378 0.160 -0.876 -1.339 1.154 RESID 29 (S): 0.686 -0.257 -0.828 -1.175 -0.734 1.550 RESID 30 (K): -5.098 -0.129 -0.682 1.213 -0.092 -0.166 RESID 31 (K): 0.281 -0.102 0.084 -0.427 1.176 -0.521 RESID 32 (E): 0.031 -0.122 -0.774 -0.453 1.651 -0.029 RESID 33 (L): -1.980 -0.146 -0.513 -0.473 -0.420 0.765 RESID 34 (K): -0.262 -0.226 -1.310 0.517 -0.180 -0.030 RESID 35 (E): -2.363 -0.134 -0.363 0.178 -0.682 0.053 RESID 36 (L): 2.741 -1.329 0.023 1.563 0.044 0.116 RESID 37 (L): 0.407 -0.338 -1.055 0.543 1.404 0.280 RESID 38 (Q): -4.762 -0.139 -0.401 -0.281 0.824 0.074 RESID 39 (T): -3.809 0.057 0.207 -0.926 1.182 -0.112 RESID 40 (E): -1.737 0.576 0.768 -1.417 1.401 0.436 RESID 41 (L): 0.843 0.452 -1.670 -1.073 0.799 -0.291 RESID 42 (S): -2.430 -0.167 ----- 0.758 0.348 -0.619 RESID 43 (G): 1.717 ----- 0.123 -0.028 ----- 0.529 RESID 44 (F): 0.111 0.279 -0.819 -1.547 0.318 0.127 RESID 45 (L): -0.064 -0.194 0.520 -1.272 -0.152 -0.098 RESID 46 (D): 2.566 -0.335 0.590 1.580 0.462 0.361 RESID 47 (A): -0.722 0.178 -0.688 -1.605 0.027 0.345 RESID 48 (Q): -1.113 0.276 ----- -3.441 0.141 -0.749 RESID 49 (K): ----- 0.108 -2.778 -2.310 0.439 ----- RESID 50 (D): -2.716 0.262 -2.433 -2.770 1.959 0.040 RESID 51 (V): 0.337 0.267 -1.366 -2.053 0.899 0.096 RESID 52 (D): 0.916 0.409 -2.022 -3.441 0.499 0.246 RESID 53 (A): 0.699 -0.180 -0.257 0.440 1.097 -0.140 RESID 54 (V): -2.737 -0.221 -0.984 0.689 -0.354 0.433 RESID 55 (D): 1.069 -0.243 -0.689 0.259 0.561 -0.394 RESID 56 (K): -0.390 -0.094 -0.514 -0.480 -0.147 0.303 RESID 57 (V): 3.197 -0.216 0.066 0.724 0.524 -0.226 RESID 58 (M): -1.452 -0.171 -1.660 0.284 0.332 0.756 RESID 59 (K): -2.367 -0.081 0.625 -0.600 0.268 0.133 RESID 60 (E): 0.238 -0.084 -0.348 -0.046 0.264 -0.211 RESID 61 (L): -1.388 0.240 1.321 -1.265 1.583 0.599 RESID 62 (D): -1.233 -0.138 0.135 0.153 -2.066 0.029 RESID 63 (E): 4.188 -0.004 -0.504 0.040 0.538 0.121 RESID 64 (N): -5.667 0.178 0.053 -2.891 -1.498 0.045 RESID 65 (G): 3.590 ----- 0.323 1.845 ----- -1.382 RESID 66 (D): -0.896 0.113 -0.521 -1.213 -0.459 0.383 RESID 67 (G): 4.634 ----- -1.331 0.661 ----- 1.169 RESID 68 (E): -3.387 0.308 -0.082 -0.933 3.615 -1.088 RESID 69 (V): 2.083 0.462 0.918 -0.210 ----- 1.412 RESID 70 (D): 3.717 0.198 -1.794 0.287 -1.559 0.762 RESID 71 (F): -1.893 -0.607 -0.738 1.533 0.257 0.308 RESID 72 (Q): -2.007 -0.276 -0.300 -0.023 0.014 -0.590 RESID 73 (E): 0.578 0.091 -0.241 -0.720 0.457 -1.258 RESID 74 (Y): -0.171 0.061 -0.860 -2.021 -0.741 -0.028 RESID 75 (V): 1.503 -0.538 -1.204 0.634 -0.406 0.206 RESID 76 (V): 2.909 -0.299 1.416 0.765 -0.072 -0.075 RESID 77 (L): -0.284 0.185 -0.984 -0.295 -1.360 -0.813 RESID 78 (V): 2.667 -0.408 1.712 1.259 0.514 -0.424 RESID 79 (A): 0.738 -0.295 -0.811 1.185 -0.316 1.412 RESID 80 (A): -0.831 0.007 2.066 0.421 -0.276 0.066 RESID 81 (L): 1.615 0.078 -0.654 0.105 -0.001 1.066 RESID 82 (T): 4.332 -0.065 0.029 1.415 -0.754 0.217 RESID 83 (V): 2.394 -0.059 0.183 1.408 0.796 0.827 RESID 84 (A): -0.685 0.066 0.567 0.052 -0.351 -0.072 RESID 85 (M): 1.215 -0.134 -0.401 -0.090 1.191 0.574 RESID 86 (N): 0.972 -0.265 -1.243 0.741 1.494 0.522 RESID 87 (N): -1.810 -0.104 -1.185 -1.263 -0.961 0.282 RESID 88 (F): -2.247 0.058 -1.060 -1.531 -0.176 -0.495 RESID 89 (F): -3.072 0.059 -0.743 -2.618 0.373 -0.821 RESID 90 (W): -2.135 0.215 -0.742 -2.896 0.165 -0.120 RESID 91 (E): 2.332 0.268 ----- -0.807 0.355 0.154 RESID 92 (N): ----- 0.142 0.690 0.242 0.202 ----- DATA CS_STAT_INFO N RMS: 2.449 ppm Count: 85 Average Difference: 0.041 +/- 2.463 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 95 Average Difference: -0.001 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 1.057 ppm Count: 83 Average Difference: 0.412 +/- 0.979 ppm DATA CS_STAT_INFO CA RMS: 1.313 ppm Count: 90 Average Difference: 0.266 +/- 1.293 ppm DATA CS_STAT_INFO CB RMS: 1.074 ppm Count: 84 Average Difference: -0.257 +/- 1.049 ppm DATA CS_STAT_INFO HN RMS: 0.670 ppm Count: 85 Average Difference: -0.137 +/- 0.659 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.730 4.730 4.779 -0.049 RESID 2 (S): C 175.229 175.229 175.431 -0.202 RESID 2 (S): CA 57.378 57.378 56.579 0.799 RESID 2 (S): CB 65.034 65.034 65.204 -0.170 RESID 3 (E): N 123.610 123.610 127.606 -3.996 RESID 3 (E): HA 4.117 4.117 4.031 0.086 RESID 3 (E): C 179.399 179.399 178.069 1.330 RESID 3 (E): CA 60.354 60.354 59.364 0.990 RESID 3 (E): CB 29.500 29.500 29.628 -0.129 RESID 3 (E): H 9.471 9.471 9.059 0.412 RESID 4 (L): N 119.878 119.878 120.775 -0.897 RESID 4 (L): HA 4.086 4.086 4.076 0.010 RESID 4 (L): C 178.328 178.328 178.488 -0.160 RESID 4 (L): CA 58.080 58.080 58.342 -0.261 RESID 4 (L): CB 42.693 42.693 41.892 0.800 RESID 4 (L): H 8.801 8.801 7.621 1.180 RESID 5 (E): N 118.960 118.960 117.838 1.122 RESID 5 (E): HA 3.996 3.996 3.982 0.014 RESID 5 (E): C 179.039 179.039 178.547 0.492 RESID 5 (E): CA 60.008 60.008 59.969 0.039 RESID 5 (E): CB 29.486 29.486 29.415 0.071 RESID 5 (E): H 8.285 8.285 8.519 -0.234 RESID 6 (T): N 116.120 116.120 116.373 -0.253 RESID 6 (T): HA 3.998 3.998 4.052 -0.054 RESID 6 (T): C 176.342 176.342 176.641 -0.299 RESID 6 (T): CA 66.497 66.497 66.583 -0.086 RESID 6 (T): CB 68.598 68.598 68.497 0.101 RESID 6 (T): H 8.361 8.361 8.063 0.298 RESID 7 (A): N 126.233 126.233 124.522 1.711 RESID 7 (A): HA 4.199 4.199 4.207 -0.008 RESID 7 (A): CA 55.685 55.685 54.612 1.073 RESID 7 (A): CB 18.083 18.083 18.470 -0.387 RESID 7 (A): H 8.093 8.093 8.277 -0.184 RESID 8 (M): N 117.521 117.521 118.466 -0.945 RESID 8 (M): HA 3.819 3.819 4.124 -0.305 RESID 8 (M): CA 60.880 60.880 58.795 2.085 RESID 8 (M): CB 34.270 34.270 32.724 1.546 RESID 8 (M): H 8.260 8.260 8.290 -0.030 RESID 9 (E): N 117.889 117.889 118.721 -0.832 RESID 9 (E): HA 3.911 3.911 4.028 -0.117 RESID 9 (E): C 178.952 178.952 178.374 0.578 RESID 9 (E): CA 59.875 59.875 59.592 0.283 RESID 9 (E): CB 29.650 29.650 29.214 0.436 RESID 9 (E): H 8.277 8.277 8.033 0.244 RESID 10 (T): N 118.101 118.101 116.923 1.178 RESID 10 (T): HA 4.074 4.074 4.089 -0.015 RESID 10 (T): C 175.547 175.547 176.252 -0.705 RESID 10 (T): CA 67.390 67.390 66.637 0.753 RESID 10 (T): CB 68.717 68.717 68.203 0.514 RESID 10 (T): H 8.386 8.386 7.476 0.910 RESID 11 (L): N 119.752 119.752 120.598 -0.846 RESID 11 (L): HA 3.942 3.942 4.164 -0.222 RESID 11 (L): C 180.890 180.890 178.986 1.904 RESID 11 (L): CA 59.187 59.187 58.191 0.996 RESID 11 (L): CB 41.810 41.810 41.370 0.440 RESID 11 (L): H 8.133 8.133 7.961 0.172 RESID 12 (I): N 119.545 119.545 120.073 -0.528 RESID 12 (I): HA 3.930 3.930 3.874 0.056 RESID 12 (I): C 177.898 177.898 178.215 -0.317 RESID 12 (I): CA 65.627 65.627 65.379 0.248 RESID 12 (I): CB 39.408 39.408 37.514 1.894 RESID 12 (I): H 7.707 7.707 7.648 0.059 RESID 13 (N): N 121.759 121.759 118.916 2.843 RESID 13 (N): HA 4.556 4.556 4.570 -0.014 RESID 13 (N): C 178.891 178.891 178.132 0.759 RESID 13 (N): CA 56.390 56.390 56.228 0.161 RESID 13 (N): CB 37.952 37.952 38.171 -0.219 RESID 13 (N): H 9.099 9.099 8.040 1.059 RESID 14 (V): N 120.595 120.595 118.635 1.960 RESID 14 (V): HA 3.815 3.815 4.113 -0.298 RESID 14 (V): C 177.122 177.122 178.490 -1.368 RESID 14 (V): CA 66.438 66.438 65.992 0.446 RESID 14 (V): CB 31.745 31.745 31.470 0.275 RESID 14 (V): H 8.982 8.982 8.178 0.804 RESID 15 (F): N 117.585 117.585 122.607 -5.022 RESID 15 (F): HA 3.464 3.464 3.932 -0.468 RESID 15 (F): C 177.288 177.288 176.862 0.426 RESID 15 (F): CA 62.665 62.665 62.692 -0.027 RESID 15 (F): CB 39.294 39.294 39.159 0.135 RESID 15 (F): H 6.989 6.989 8.542 -1.553 RESID 16 (H): N 114.928 114.928 120.224 -5.296 RESID 16 (H): HA 4.792 4.792 4.151 0.641 RESID 16 (H): C 177.242 177.242 177.396 -0.154 RESID 16 (H): CA 58.296 58.296 60.306 -2.010 RESID 16 (H): CB 28.385 28.385 30.407 -2.022 RESID 16 (H): H 7.815 7.815 8.888 -1.073 RESID 17 (A): N 123.335 123.335 121.331 2.004 RESID 17 (A): HA 4.029 4.029 3.905 0.124 RESID 17 (A): C 178.803 178.803 179.469 -0.666 RESID 17 (A): CA 54.061 54.061 55.079 -1.018 RESID 17 (A): CB 17.780 17.780 18.038 -0.258 RESID 17 (A): H 8.109 8.109 8.349 -0.240 RESID 18 (H): N 113.591 113.591 117.200 -3.609 RESID 18 (H): HA 4.378 4.378 4.102 0.276 RESID 18 (H): C 175.536 175.536 177.910 -2.374 RESID 18 (H): CA 57.392 57.392 60.225 -2.833 RESID 18 (H): CB 32.540 32.540 29.474 3.066 RESID 18 (H): H 7.049 7.049 8.501 -1.452 RESID 19 (S): N 113.634 113.634 114.347 -0.713 RESID 19 (S): HA 3.656 3.656 3.941 -0.285 RESID 19 (S): C 176.740 176.740 176.575 0.165 RESID 19 (S): CA 61.272 61.272 60.628 0.644 RESID 19 (S): CB 61.235 61.235 62.647 -1.412 RESID 19 (S): H 8.465 8.465 7.850 0.615 RESID 20 (G): N 111.629 111.629 109.020 2.609 RESID 20 (G): C 173.486 173.486 175.250 -1.764 RESID 20 (G): CA 45.321 45.321 45.959 -0.638 RESID 20 (G): H 7.756 7.756 7.665 0.091 RESID 21 (K): N 122.117 122.117 120.806 1.311 RESID 21 (K): HA 3.908 3.908 3.977 -0.069 RESID 21 (K): C 177.124 177.124 177.128 -0.004 RESID 21 (K): CA 59.398 59.398 58.388 1.010 RESID 21 (K): CB 32.631 32.631 32.794 -0.163 RESID 21 (K): H 7.206 7.206 7.674 -0.468 RESID 22 (E): N 115.840 115.840 118.299 -2.459 RESID 22 (E): HA 4.656 4.656 4.460 0.197 RESID 22 (E): CA 54.156 54.156 55.435 -1.279 RESID 22 (E): CB 33.103 33.103 32.803 0.300 RESID 22 (E): H 9.370 9.370 7.328 2.042 RESID 23 (G): CA 45.829 45.829 44.712 1.117 RESID 25 (K): HA 4.285 4.285 3.843 0.442 RESID 25 (K): C 176.297 176.297 178.973 -2.676 RESID 25 (K): CA 57.916 57.916 59.155 -1.239 RESID 25 (K): CB 31.257 31.257 32.334 -1.077 RESID 26 (Y): N 119.946 119.946 116.235 3.711 RESID 26 (Y): HA 4.663 4.663 4.299 0.364 RESID 26 (Y): C 173.587 173.587 176.703 -3.116 RESID 26 (Y): CA 56.230 56.230 60.180 -3.950 RESID 26 (Y): CB 37.961 37.961 38.337 -0.376 RESID 26 (Y): H 9.450 9.450 8.028 1.422 RESID 27 (K): N 114.809 114.809 117.658 -2.849 RESID 27 (K): HA 5.106 5.106 4.631 0.475 RESID 27 (K): C 174.574 174.574 174.938 -0.364 RESID 27 (K): CA 54.987 54.987 54.984 0.003 RESID 27 (K): CB 38.777 38.777 35.533 3.244 RESID 27 (K): H 7.104 7.104 7.383 -0.279 RESID 28 (L): N 125.814 125.814 125.589 0.225 RESID 28 (L): HA 5.162 5.162 4.769 0.393 RESID 28 (L): C 175.852 175.852 175.594 0.258 RESID 28 (L): CA 52.752 52.752 53.521 -0.769 RESID 28 (L): CB 42.998 42.998 44.469 -1.471 RESID 28 (L): H 9.759 9.759 8.788 0.971 RESID 29 (S): N 120.926 120.926 120.638 0.288 RESID 29 (S): HA 4.552 4.552 4.665 -0.113 RESID 29 (S): C 174.361 174.361 175.565 -1.204 RESID 29 (S): CA 56.290 56.290 56.842 -0.552 RESID 29 (S): CB 65.304 65.304 65.520 -0.216 RESID 29 (S): H 9.919 9.919 8.187 1.732 RESID 30 (K): N 120.307 120.307 123.822 -3.515 RESID 30 (K): HA 3.838 3.838 3.951 -0.113 RESID 30 (K): C 177.758 177.758 178.667 -0.909 RESID 30 (K): CA 61.317 61.317 59.847 1.470 RESID 30 (K): CB 32.135 32.135 32.403 -0.268 RESID 30 (K): H 8.874 8.874 9.131 -0.257 RESID 31 (K): N 118.292 118.292 118.231 0.061 RESID 31 (K): HA 3.904 3.904 3.995 -0.091 RESID 31 (K): C 178.651 178.651 178.724 -0.073 RESID 31 (K): CA 59.383 59.383 59.772 -0.389 RESID 31 (K): CB 33.096 33.096 32.038 1.058 RESID 31 (K): H 7.940 7.940 8.360 -0.420 RESID 32 (E): N 119.337 119.337 119.570 -0.233 RESID 32 (E): HA 3.907 3.907 4.032 -0.125 RESID 32 (E): C 178.422 178.422 179.150 -0.728 RESID 32 (E): CA 58.785 58.785 59.111 -0.326 RESID 32 (E): CB 30.997 30.997 29.594 1.403 RESID 32 (E): H 7.535 7.535 7.635 -0.100 RESID 33 (L): N 119.503 119.503 121.574 -2.071 RESID 33 (L): HA 3.910 3.910 4.085 -0.175 RESID 33 (L): C 177.573 177.573 178.072 -0.499 RESID 33 (L): CA 57.722 57.722 58.164 -0.443 RESID 33 (L): CB 41.534 41.534 41.962 -0.428 RESID 33 (L): H 9.098 9.098 8.325 0.773 RESID 34 (K): N 119.138 119.138 119.486 -0.348 RESID 34 (K): HA 3.647 3.647 3.879 -0.232 RESID 34 (K): C 177.325 177.325 178.577 -1.252 RESID 34 (K): CA 60.654 60.654 60.140 0.514 RESID 34 (K): CB 32.005 32.005 32.198 -0.193 RESID 34 (K): H 8.276 8.276 8.416 -0.140 RESID 35 (E): N 117.517 117.517 120.279 -2.762 RESID 35 (E): HA 3.963 3.963 4.084 -0.121 RESID 35 (E): C 178.742 178.742 179.008 -0.266 RESID 35 (E): CA 59.515 59.515 59.258 0.257 RESID 35 (E): CB 29.050 29.050 29.647 -0.597 RESID 35 (E): H 7.757 7.757 7.860 -0.103 RESID 36 (L): N 124.513 124.513 121.904 2.609 RESID 36 (L): HA 2.684 2.684 4.138 -1.454 RESID 36 (L): C 178.503 178.503 178.811 -0.308 RESID 36 (L): CA 59.820 59.820 57.969 1.851 RESID 36 (L): CB 41.987 41.987 41.960 0.027 RESID 36 (L): H 8.336 8.336 8.151 0.185 RESID 37 (L): N 118.901 118.901 118.070 0.831 RESID 37 (L): HA 3.725 3.725 3.855 -0.130 RESID 37 (L): C 178.529 178.529 179.448 -0.919 RESID 37 (L): CA 58.365 58.365 57.747 0.618 RESID 37 (L): CB 41.793 41.793 41.197 0.596 RESID 37 (L): H 8.696 8.696 8.348 0.348 RESID 38 (Q): N 114.582 114.582 118.579 -3.997 RESID 38 (Q): HA 3.959 3.959 4.173 -0.214 RESID 38 (Q): C 177.534 177.534 177.534 0.000 RESID 38 (Q): CA 58.597 58.597 58.871 -0.274 RESID 38 (Q): CB 29.202 29.202 29.051 0.151 RESID 38 (Q): H 8.535 8.535 8.372 0.163 RESID 39 (T): N 110.032 110.032 113.743 -3.711 RESID 39 (T): HA 4.241 4.241 4.103 0.138 RESID 39 (T): C 176.324 176.324 175.933 0.391 RESID 39 (T): CA 64.792 64.792 65.229 -0.437 RESID 39 (T): CB 70.020 70.020 69.329 0.691 RESID 39 (T): H 7.874 7.874 7.978 -0.104 RESID 40 (E): N 117.312 117.312 118.591 -1.279 RESID 40 (E): HA 4.761 4.761 4.273 0.488 RESID 40 (E): C 177.746 177.746 176.779 0.967 RESID 40 (E): CA 56.382 56.382 57.183 -0.801 RESID 40 (E): CB 31.675 31.675 29.982 1.693 RESID 40 (E): H 8.453 8.453 8.098 0.355 RESID 41 (L): N 121.084 121.084 121.531 -0.447 RESID 41 (L): HA 5.012 5.012 4.509 0.503 RESID 41 (L): C 176.802 176.802 177.758 -0.956 RESID 41 (L): CA 52.675 52.675 54.127 -1.452 RESID 41 (L): CB 43.709 43.709 42.153 1.556 RESID 41 (L): H 7.676 7.676 7.885 -0.209 RESID 42 (S): N 116.572 116.572 122.896 -6.324 RESID 42 (S): HA 4.042 4.042 4.118 -0.076 RESID 42 (S): CA 61.686 61.686 61.900 -0.214 RESID 42 (S): CB 62.736 62.736 62.685 0.051 RESID 42 (S): H 8.259 8.259 9.021 -0.762 RESID 43 (G): N 111.411 111.411 109.195 2.216 RESID 43 (G): C 175.539 175.539 175.545 -0.006 RESID 43 (G): CA 46.183 46.183 46.464 -0.281 RESID 43 (G): H 8.856 8.856 8.545 0.311 RESID 44 (F): N 122.411 122.411 122.342 0.069 RESID 44 (F): HA 4.346 4.346 4.092 0.254 RESID 44 (F): C 176.886 176.886 177.714 -0.828 RESID 44 (F): CA 59.861 59.861 61.098 -1.237 RESID 44 (F): CB 39.639 39.639 39.211 0.428 RESID 44 (F): H 7.966 7.966 7.809 0.157 RESID 45 (L): N 119.373 119.373 118.363 1.010 RESID 45 (L): HA 3.911 3.911 4.015 -0.104 RESID 45 (L): C 178.141 178.141 177.877 0.264 RESID 45 (L): CA 56.394 56.394 57.265 -0.871 RESID 45 (L): CB 41.920 41.920 41.438 0.482 RESID 45 (L): H 8.175 8.175 8.206 -0.031 RESID 46 (D): N 119.841 119.841 117.442 2.399 RESID 46 (D): HA 4.365 4.365 4.711 -0.346 RESID 46 (D): C 176.755 176.755 176.361 0.394 RESID 46 (D): CA 55.543 55.543 52.952 2.591 RESID 46 (D): CB 40.858 40.858 40.959 -0.101 RESID 46 (D): H 8.305 8.305 7.691 0.614 RESID 47 (A): N 120.823 120.823 121.299 -0.476 RESID 47 (A): HA 4.143 4.143 4.014 0.129 RESID 47 (A): C 177.771 177.771 177.672 0.099 RESID 47 (A): CA 52.886 52.886 53.721 -0.835 RESID 47 (A): CB 18.707 18.707 19.246 -0.539 RESID 47 (A): H 7.569 7.569 7.199 0.370 RESID 48 (Q): N 116.276 116.276 114.973 1.303 RESID 48 (Q): HA 4.114 4.114 3.796 0.318 RESID 48 (Q): CA 55.241 55.241 57.140 -1.899 RESID 48 (Q): CB 28.419 28.419 28.325 0.094 RESID 48 (Q): H 7.630 7.630 8.276 -0.646 RESID 49 (K): HA 4.110 4.110 3.975 0.135 RESID 49 (K): C 176.043 176.043 178.011 -1.968 RESID 49 (K): CA 56.708 56.708 59.002 -2.294 RESID 49 (K): CB 32.161 32.161 31.871 0.290 RESID 50 (D): N 118.661 118.661 120.960 -2.299 RESID 50 (D): HA 4.612 4.612 4.350 0.262 RESID 50 (D): C 176.379 176.379 178.610 -2.231 RESID 50 (D): CA 53.995 53.995 56.876 -2.881 RESID 50 (D): CB 41.931 41.931 39.791 2.140 RESID 50 (D): H 8.000 8.000 8.231 -0.231 RESID 51 (V): N 121.056 121.056 119.889 1.167 RESID 51 (V): HA 3.958 3.958 3.639 0.319 RESID 51 (V): C 176.124 176.124 178.197 -2.073 RESID 51 (V): CA 63.570 63.570 66.331 -2.761 RESID 51 (V): CB 32.255 32.255 31.155 1.100 RESID 51 (V): H 8.241 8.241 7.959 0.282 RESID 52 (D): N 121.216 121.216 120.476 0.740 RESID 52 (D): HA 4.754 4.754 4.381 0.373 RESID 52 (D): C 176.362 176.362 178.283 -1.921 RESID 52 (D): CA 53.842 53.842 57.100 -3.258 RESID 52 (D): CB 40.388 40.388 40.454 -0.066 RESID 52 (D): H 8.436 8.436 8.179 0.257 RESID 53 (A): N 123.401 123.401 122.183 1.218 RESID 53 (A): HA 3.924 3.924 4.067 -0.143 RESID 53 (A): C 179.199 179.199 179.408 -0.209 RESID 53 (A): CA 55.207 55.207 54.742 0.465 RESID 53 (A): CB 19.297 19.297 18.244 1.053 RESID 53 (A): H 7.781 7.781 7.836 -0.055 RESID 54 (V): N 116.110 116.110 119.170 -3.060 RESID 54 (V): HA 3.449 3.449 3.586 -0.137 RESID 54 (V): C 176.334 176.334 177.188 -0.854 RESID 54 (V): CA 66.250 66.250 66.578 -0.328 RESID 54 (V): CB 30.937 30.937 31.926 -0.989 RESID 54 (V): H 8.306 8.306 7.957 0.348 RESID 55 (D): N 120.466 120.466 118.507 1.959 RESID 55 (D): HA 4.153 4.153 4.389 -0.236 RESID 55 (D): C 178.319 178.319 178.272 0.047 RESID 55 (D): CA 57.583 57.583 57.064 0.519 RESID 55 (D): CB 40.838 40.838 40.623 0.214 RESID 55 (D): H 7.689 7.689 7.974 -0.285 RESID 56 (K): N 119.074 119.074 118.986 0.088 RESID 56 (K): HA 3.966 3.966 4.044 -0.078 RESID 56 (K): C 178.703 178.703 179.305 -0.602 RESID 56 (K): CA 58.769 58.769 59.256 -0.487 RESID 56 (K): CB 32.441 32.441 32.661 -0.220 RESID 56 (K): H 7.645 7.645 7.368 0.277 RESID 57 (V): N 119.756 119.756 115.893 3.863 RESID 57 (V): HA 3.719 3.719 3.842 -0.123 RESID 57 (V): C 177.546 177.546 177.241 0.305 RESID 57 (V): CA 65.891 65.891 65.023 0.868 RESID 57 (V): CB 31.639 31.639 31.732 -0.093 RESID 57 (V): H 7.933 7.933 8.244 -0.311 RESID 58 (M): N 118.541 118.541 120.285 -1.744 RESID 58 (M): HA 3.928 3.928 4.024 -0.096 RESID 58 (M): C 176.937 176.937 177.482 -0.545 RESID 58 (M): CA 58.527 58.527 59.466 -0.939 RESID 58 (M): CB 31.330 31.330 32.219 -0.889 RESID 58 (M): H 8.443 8.443 7.827 0.616 RESID 59 (K): N 116.084 116.084 118.448 -2.364 RESID 59 (K): HA 3.915 3.915 3.927 -0.012 RESID 59 (K): C 178.797 178.797 177.836 0.961 RESID 59 (K): CA 58.934 58.934 59.446 -0.512 RESID 59 (K): CB 32.476 32.476 32.008 0.469 RESID 59 (K): H 7.639 7.639 7.916 -0.277 RESID 60 (E): N 117.190 117.190 117.687 -0.497 RESID 60 (E): HA 4.029 4.029 4.122 -0.093 RESID 60 (E): C 178.130 178.130 178.616 -0.486 RESID 60 (E): CA 58.244 58.244 58.592 -0.347 RESID 60 (E): CB 29.912 29.912 29.543 0.369 RESID 60 (E): H 7.615 7.615 7.499 0.116 RESID 61 (L): N 116.051 116.051 117.368 -1.317 RESID 61 (L): HA 4.348 4.348 4.129 0.219 RESID 61 (L): C 178.840 178.840 177.773 1.067 RESID 61 (L): CA 55.238 55.238 56.405 -1.167 RESID 61 (L): CB 44.032 44.032 42.443 1.589 RESID 61 (L): H 8.051 8.051 7.718 0.333 RESID 62 (D): N 116.893 116.893 117.864 -0.971 RESID 62 (D): HA 4.687 4.687 4.795 -0.108 RESID 62 (D): C 176.520 176.520 176.320 0.200 RESID 62 (D): CA 53.378 53.378 53.176 0.202 RESID 62 (D): CB 38.836 38.836 41.352 -2.516 RESID 62 (D): H 8.037 8.037 7.958 0.079 RESID 63 (E): N 129.208 129.208 124.786 4.422 RESID 63 (E): HA 4.035 4.035 4.016 0.019 RESID 63 (E): C 177.453 177.453 177.974 -0.521 RESID 63 (E): CA 58.563 58.563 58.399 0.164 RESID 63 (E): CB 30.373 30.373 29.907 0.466 RESID 63 (E): H 8.367 8.367 8.555 -0.188 RESID 64 (N): N 112.618 112.618 118.477 -5.859 RESID 64 (N): HA 4.728 4.728 4.540 0.188 RESID 64 (N): C 176.408 176.408 176.245 0.163 RESID 64 (N): CA 51.871 51.871 54.757 -2.886 RESID 64 (N): CB 37.189 37.189 38.689 -1.500 RESID 64 (N): H 8.003 8.003 8.200 -0.197 RESID 65 (G): N 109.111 109.111 106.010 3.101 RESID 65 (G): C 174.875 174.875 174.831 0.044 RESID 65 (G): CA 47.387 47.387 45.662 1.725 RESID 65 (G): H 7.559 7.559 8.778 -1.219 RESID 66 (D): N 119.196 119.196 119.775 -0.579 RESID 66 (D): HA 4.530 4.530 4.415 0.115 RESID 66 (D): C 177.275 177.275 177.781 -0.506 RESID 66 (D): CA 53.200 53.200 54.467 -1.267 RESID 66 (D): CB 40.371 40.371 40.711 -0.340 RESID 66 (D): H 8.130 8.130 7.678 0.452 RESID 67 (G): N 113.254 113.254 108.883 4.371 RESID 67 (G): C 172.520 172.520 173.460 -0.940 RESID 67 (G): CA 45.550 45.550 44.980 0.570 RESID 67 (G): H 10.301 10.301 8.183 2.118 RESID 68 (E): N 117.002 117.002 119.541 -2.539 RESID 68 (E): HA 4.805 4.805 4.725 0.080 RESID 68 (E): C 175.151 175.151 175.098 0.053 RESID 68 (E): CA 54.428 54.428 54.989 -0.561 RESID 68 (E): CB 36.146 36.146 32.836 3.310 RESID 68 (E): H 7.739 7.739 8.805 -1.066 RESID 69 (V): N 125.146 125.146 117.783 7.363 RESID 69 (V): HA 5.235 5.235 4.933 0.302 RESID 69 (V): C 175.901 175.901 174.531 1.370 RESID 69 (V): CA 61.072 61.072 59.227 1.845 RESID 69 (V): H 9.408 9.408 8.215 1.193 RESID 70 (D): N 129.208 129.208 121.627 7.581 RESID 70 (D): HA 5.146 5.146 4.963 0.183 RESID 70 (D): C 174.952 174.952 176.458 -1.506 RESID 70 (D): CA 52.410 52.410 52.475 -0.065 RESID 70 (D): CB 41.555 41.555 43.415 -1.860 RESID 70 (D): H 9.119 9.119 8.156 0.963 RESID 71 (F): N 118.382 118.382 120.164 -1.782 RESID 71 (F): HA 2.903 2.903 3.570 -0.667 RESID 71 (F): C 176.522 176.522 177.283 -0.761 RESID 71 (F): CA 63.578 63.578 62.081 1.497 RESID 71 (F): CB 39.374 39.374 39.278 0.096 RESID 71 (F): H 8.963 8.963 8.658 0.305 RESID 72 (Q): N 116.673 116.673 118.699 -2.026 RESID 72 (Q): HA 3.692 3.692 3.989 -0.297 RESID 72 (Q): C 178.083 178.083 178.391 -0.308 RESID 72 (Q): CA 59.574 59.574 59.610 -0.036 RESID 72 (Q): CB 28.265 28.265 28.276 -0.011 RESID 72 (Q): H 8.037 8.037 8.651 -0.614 RESID 73 (E): N 120.169 120.169 119.520 0.649 RESID 73 (E): HA 4.093 4.093 4.011 0.082 RESID 73 (E): C 178.561 178.561 178.789 -0.228 RESID 73 (E): CA 58.482 58.482 59.152 -0.670 RESID 73 (E): CB 30.260 30.260 29.806 0.454 RESID 73 (E): H 8.309 8.309 9.498 -1.189 RESID 74 (Y): N 121.466 121.466 121.730 -0.264 RESID 74 (Y): HA 4.101 4.101 4.103 -0.002 RESID 74 (Y): C 176.482 176.482 177.343 -0.861 RESID 74 (Y): CA 59.609 59.609 61.629 -2.020 RESID 74 (Y): CB 37.748 37.748 38.511 -0.763 RESID 74 (Y): H 8.343 8.343 8.356 -0.013 RESID 75 (V): N 120.342 120.342 118.269 2.073 RESID 75 (V): HA 2.901 2.901 3.384 -0.483 RESID 75 (V): C 176.555 176.555 177.560 -1.005 RESID 75 (V): CA 66.186 66.186 66.137 0.049 RESID 75 (V): CB 30.737 30.737 31.583 -0.846 RESID 75 (V): H 8.091 8.091 7.906 0.185 RESID 76 (V): N 120.251 120.251 117.620 2.631 RESID 76 (V): HA 3.426 3.426 3.718 -0.292 RESID 76 (V): C 178.699 178.699 177.115 1.584 RESID 76 (V): CA 66.793 66.793 65.910 0.882 RESID 76 (V): CB 31.213 31.213 31.346 -0.133 RESID 76 (V): H 7.112 7.112 7.259 -0.147 RESID 77 (L): N 120.890 120.890 120.892 -0.002 RESID 77 (L): HA 4.025 4.025 3.984 0.041 RESID 77 (L): C 177.341 177.341 178.566 -1.225 RESID 77 (L): CA 57.770 57.770 57.911 -0.141 RESID 77 (L): CB 40.531 40.531 41.906 -1.375 RESID 77 (L): H 6.855 6.855 7.872 -1.017 RESID 78 (V): N 116.928 116.928 115.331 1.597 RESID 78 (V): HA 3.133 3.133 3.603 -0.470 RESID 78 (V): C 179.122 179.122 177.430 1.692 RESID 78 (V): CA 66.706 66.706 65.556 1.150 RESID 78 (V): CB 31.498 31.498 30.517 0.981 RESID 78 (V): H 7.537 7.537 7.997 -0.460 RESID 79 (A): N 124.419 124.419 123.708 0.711 RESID 79 (A): HA 3.675 3.675 3.973 -0.298 RESID 79 (A): C 178.181 178.181 179.134 -0.953 RESID 79 (A): CA 55.995 55.995 54.846 1.149 RESID 79 (A): CB 17.776 17.776 18.102 -0.326 RESID 79 (A): H 8.957 8.957 7.497 1.460 RESID 80 (A): N 120.115 120.115 120.972 -0.857 RESID 80 (A): HA 4.043 4.043 4.039 0.004 RESID 80 (A): C 181.807 181.807 179.735 2.072 RESID 80 (A): CA 55.227 55.227 54.796 0.431 RESID 80 (A): CB 17.980 17.980 18.235 -0.255 RESID 80 (A): H 7.741 7.741 7.719 0.022 RESID 81 (L): N 119.224 119.224 117.739 1.485 RESID 81 (L): HA 4.027 4.027 3.922 0.105 RESID 81 (L): C 179.136 179.136 179.641 -0.505 RESID 81 (L): CA 57.433 57.433 57.350 0.083 RESID 81 (L): CB 41.522 41.522 41.564 -0.042 RESID 81 (L): H 8.560 8.560 7.469 1.091 RESID 82 (T): N 120.053 120.053 115.754 4.299 RESID 82 (T): HA 3.872 3.872 3.909 -0.037 RESID 82 (T): C 176.529 176.529 176.346 0.183 RESID 82 (T): CA 68.249 68.249 66.761 1.488 RESID 82 (T): CB 67.693 67.693 68.534 -0.841 RESID 82 (T): H 8.469 8.469 8.203 0.266 RESID 83 (V): N 122.690 122.690 120.091 2.599 RESID 83 (V): HA 3.705 3.705 3.721 -0.016 RESID 83 (V): C 177.733 177.733 177.430 0.303 RESID 83 (V): CA 67.323 67.323 65.918 1.405 RESID 83 (V): CB 31.789 31.789 31.111 0.678 RESID 83 (V): H 8.166 8.166 7.372 0.794 RESID 84 (A): N 121.367 121.367 122.367 -1.000 RESID 84 (A): HA 4.136 4.136 4.071 0.065 RESID 84 (A): C 180.067 180.067 179.566 0.501 RESID 84 (A): CA 55.212 55.212 55.306 -0.094 RESID 84 (A): CB 17.784 17.784 18.137 -0.352 RESID 84 (A): H 7.801 7.801 7.838 -0.037 RESID 85 (M): N 119.810 119.810 118.514 1.296 RESID 85 (M): HA 4.014 4.014 4.169 -0.155 RESID 85 (M): C 177.664 177.664 178.175 -0.511 RESID 85 (M): CA 58.977 58.977 58.978 -0.001 RESID 85 (M): CB 33.632 33.632 32.450 1.182 RESID 85 (M): H 8.339 8.339 7.671 0.668 RESID 86 (N): N 119.167 119.167 118.211 0.956 RESID 86 (N): HA 4.184 4.184 4.447 -0.263 RESID 86 (N): C 176.387 176.387 177.689 -1.302 RESID 86 (N): CA 57.472 57.472 56.766 0.706 RESID 86 (N): CB 39.739 39.739 38.287 1.452 RESID 86 (N): H 8.371 8.371 7.862 0.509 RESID 87 (N): N 116.751 116.751 118.711 -1.960 RESID 87 (N): HA 4.402 4.402 4.545 -0.143 RESID 87 (N): C 176.573 176.573 177.794 -1.221 RESID 87 (N): CA 55.092 55.092 55.852 -0.760 RESID 87 (N): CB 37.756 37.756 38.455 -0.699 RESID 87 (N): H 8.117 8.117 7.895 0.222 RESID 88 (F): N 119.016 119.016 121.236 -2.220 RESID 88 (F): HA 4.287 4.287 4.210 0.077 RESID 88 (F): C 176.952 176.952 178.014 -1.062 RESID 88 (F): CA 59.797 59.797 61.351 -1.554 RESID 88 (F): CB 38.996 38.996 39.190 -0.194 RESID 88 (F): H 7.894 7.894 8.336 -0.442 RESID 89 (F): N 117.551 117.551 121.426 -3.875 RESID 89 (F): HA 4.202 4.202 4.156 0.046 RESID 89 (F): C 176.774 176.774 177.573 -0.799 RESID 89 (F): CA 59.363 59.363 61.715 -2.352 RESID 89 (F): CB 39.596 39.596 39.300 0.296 RESID 89 (F): H 7.992 7.992 8.973 -0.981 RESID 90 (W): N 118.708 118.708 120.917 -2.209 RESID 90 (W): HA 4.508 4.508 4.299 0.209 RESID 90 (W): C 176.595 176.595 177.334 -0.739 RESID 90 (W): CA 57.796 57.796 60.626 -2.830 RESID 90 (W): CB 29.647 29.647 29.487 0.160 RESID 90 (W): H 7.940 7.940 8.083 -0.143 RESID 91 (E): N 120.380 120.380 117.419 2.961 RESID 91 (E): HA 4.160 4.160 3.898 0.262 RESID 91 (E): CA 57.098 57.098 58.124 -1.026 RESID 91 (E): CB 29.881 29.881 29.698 0.183 RESID 91 (E): H 7.866 7.866 7.754 0.112 RESID 92 (N): HA 4.664 4.664 4.613 0.051 RESID 92 (N): C 173.973 173.973 173.039 0.934 RESID 92 (N): CA 53.122 53.122 52.812 0.310 RESID 92 (N): CB 39.144 39.144 39.647 -0.503 N HA C CA CB H RESID 3 (E): -3.996 0.086 1.330 0.990 -0.129 0.412 RESID 4 (L): -0.897 0.010 -0.160 -0.261 0.800 1.180 RESID 5 (E): 1.122 0.014 0.492 0.039 0.071 -0.234 RESID 6 (T): -0.253 -0.054 -0.299 -0.086 0.101 0.298 RESID 7 (A): 1.711 -0.008 ----- 1.073 -0.387 -0.184 RESID 8 (M): -0.945 -0.305 ----- 2.085 1.546 -0.030 RESID 9 (E): -0.832 -0.117 0.578 0.283 0.436 0.244 RESID 10 (T): 1.178 -0.015 -0.705 0.753 0.514 0.910 RESID 11 (L): -0.846 -0.222 1.904 0.996 0.440 0.172 RESID 12 (I): -0.528 0.056 -0.317 0.248 1.894 0.059 RESID 13 (N): 2.843 -0.014 0.759 0.161 -0.219 1.059 RESID 14 (V): 1.960 -0.298 -1.368 0.446 0.275 0.804 RESID 15 (F): -5.022 -0.468 0.426 -0.027 0.135 -1.553 RESID 16 (H): -5.296 0.641 -0.154 -2.010 -2.022 -1.073 RESID 17 (A): 2.004 0.124 -0.666 -1.018 -0.258 -0.240 RESID 18 (H): -3.609 0.276 -2.374 -2.833 3.066 -1.452 RESID 19 (S): -0.713 -0.285 0.165 0.644 -1.412 0.615 RESID 20 (G): 2.609 ----- -1.764 -0.638 ----- 0.091 RESID 21 (K): 1.311 -0.069 -0.004 1.010 -0.163 -0.468 RESID 22 (E): -2.459 0.197 ----- -1.279 0.300 2.042 RESID 23 (G): ----- ----- ----- 1.117 ----- ----- RESID 25 (K): ----- 0.442 -2.676 -1.239 -1.077 ----- RESID 26 (Y): 3.711 0.364 -3.116 -3.950 -0.376 1.422 RESID 27 (K): -2.849 0.475 -0.364 0.003 3.244 -0.279 RESID 28 (L): 0.225 0.393 0.258 -0.769 -1.471 0.971 RESID 29 (S): 0.288 -0.113 -1.204 -0.552 -0.216 1.732 RESID 30 (K): -3.515 -0.113 -0.909 1.470 -0.268 -0.257 RESID 31 (K): 0.061 -0.091 -0.073 -0.389 1.058 -0.420 RESID 32 (E): -0.233 -0.125 -0.728 -0.326 1.403 -0.100 RESID 33 (L): -2.071 -0.175 -0.499 -0.443 -0.428 0.773 RESID 34 (K): -0.348 -0.232 -1.252 0.514 -0.193 -0.140 RESID 35 (E): -2.762 -0.121 -0.266 0.257 -0.597 -0.103 RESID 36 (L): 2.609 -1.454 -0.308 1.851 0.027 0.185 RESID 37 (L): 0.831 -0.130 -0.919 0.618 0.596 0.348 RESID 38 (Q): -3.997 -0.214 0.000 -0.274 0.151 0.163 RESID 39 (T): -3.711 0.138 0.391 -0.437 0.691 -0.104 RESID 40 (E): -1.279 0.488 0.967 -0.801 1.693 0.355 RESID 41 (L): -0.447 0.503 -0.956 -1.452 1.556 -0.209 RESID 42 (S): -6.324 -0.076 ----- -0.214 0.051 -0.762 RESID 43 (G): 2.216 ----- -0.006 -0.281 ----- 0.311 RESID 44 (F): 0.069 0.254 -0.828 -1.237 0.428 0.157 RESID 45 (L): 1.010 -0.104 0.264 -0.871 0.482 -0.031 RESID 46 (D): 2.399 -0.346 0.394 2.591 -0.101 0.614 RESID 47 (A): -0.476 0.129 0.099 -0.835 -0.539 0.370 RESID 48 (Q): 1.303 0.318 ----- -1.899 0.094 -0.646 RESID 49 (K): ----- 0.135 -1.968 -2.294 0.290 ----- RESID 50 (D): -2.299 0.262 -2.231 -2.881 2.140 -0.231 RESID 51 (V): 1.167 0.319 -2.073 -2.761 1.100 0.282 RESID 52 (D): 0.740 0.373 -1.921 -3.258 -0.066 0.257 RESID 53 (A): 1.218 -0.143 -0.209 0.465 1.053 -0.055 RESID 54 (V): -3.060 -0.137 -0.854 -0.328 -0.989 0.348 RESID 55 (D): 1.959 -0.236 0.047 0.519 0.214 -0.285 RESID 56 (K): 0.088 -0.078 -0.602 -0.487 -0.220 0.277 RESID 57 (V): 3.863 -0.123 0.305 0.868 -0.093 -0.311 RESID 58 (M): -1.744 -0.096 -0.545 -0.939 -0.889 0.616 RESID 59 (K): -2.364 -0.012 0.961 -0.512 0.469 -0.277 RESID 60 (E): -0.497 -0.093 -0.486 -0.347 0.369 0.116 RESID 61 (L): -1.317 0.219 1.067 -1.167 1.589 0.333 RESID 62 (D): -0.971 -0.108 0.200 0.202 -2.516 0.079 RESID 63 (E): 4.422 0.019 -0.521 0.164 0.466 -0.188 RESID 64 (N): -5.859 0.188 0.163 -2.886 -1.500 -0.197 RESID 65 (G): 3.101 ----- 0.044 1.725 ----- -1.219 RESID 66 (D): -0.579 0.115 -0.506 -1.267 -0.340 0.452 RESID 67 (G): 4.371 ----- -0.940 0.570 ----- 2.118 RESID 68 (E): -2.539 0.080 0.053 -0.561 3.310 -1.066 RESID 69 (V): 7.363 0.302 1.370 1.845 ----- 1.193 RESID 70 (D): 7.581 0.183 -1.506 -0.065 -1.860 0.963 RESID 71 (F): -1.782 -0.667 -0.761 1.497 0.096 0.305 RESID 72 (Q): -2.026 -0.297 -0.308 -0.036 -0.011 -0.614 RESID 73 (E): 0.649 0.082 -0.228 -0.670 0.454 -1.189 RESID 74 (Y): -0.264 -0.002 -0.861 -2.020 -0.763 -0.013 RESID 75 (V): 2.073 -0.483 -1.005 0.049 -0.846 0.185 RESID 76 (V): 2.631 -0.292 1.584 0.882 -0.133 -0.147 RESID 77 (L): -0.002 0.041 -1.225 -0.141 -1.375 -1.017 RESID 78 (V): 1.597 -0.470 1.692 1.150 0.981 -0.460 RESID 79 (A): 0.711 -0.298 -0.953 1.149 -0.326 1.460 RESID 80 (A): -0.857 0.004 2.072 0.431 -0.255 0.022 RESID 81 (L): 1.485 0.105 -0.505 0.083 -0.042 1.091 RESID 82 (T): 4.299 -0.037 0.183 1.488 -0.841 0.266 RESID 83 (V): 2.599 -0.016 0.303 1.405 0.678 0.794 RESID 84 (A): -1.000 0.065 0.501 -0.094 -0.352 -0.037 RESID 85 (M): 1.296 -0.155 -0.511 -0.001 1.182 0.668 RESID 86 (N): 0.956 -0.263 -1.302 0.706 1.452 0.509 RESID 87 (N): -1.960 -0.143 -1.221 -0.760 -0.699 0.222 RESID 88 (F): -2.220 0.077 -1.062 -1.554 -0.194 -0.442 RESID 89 (F): -3.875 0.046 -0.799 -2.352 0.296 -0.981 RESID 90 (W): -2.209 0.209 -0.739 -2.830 0.160 -0.143 RESID 91 (E): 2.961 0.262 ----- -1.026 0.183 0.112 RESID 92 (N): ----- 0.051 0.934 0.310 -0.503 ----- DATA CS_STAT_INFO N RMS: 2.662 ppm Count: 85 Average Difference: 0.050 +/- 2.677 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 95 Average Difference: -0.010 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 1.055 ppm Count: 83 Average Difference: 0.343 +/- 1.004 ppm DATA CS_STAT_INFO CA RMS: 1.308 ppm Count: 90 Average Difference: 0.243 +/- 1.293 ppm DATA CS_STAT_INFO CB RMS: 1.054 ppm Count: 84 Average Difference: -0.151 +/- 1.049 ppm DATA CS_STAT_INFO HN RMS: 0.719 ppm Count: 85 Average Difference: -0.127 +/- 0.712 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.730 4.730 4.465 0.265 RESID 2 (S): C 175.229 175.229 175.221 0.008 RESID 2 (S): CA 57.378 57.378 58.030 -0.652 RESID 2 (S): CB 65.034 65.034 65.344 -0.310 RESID 3 (E): N 123.610 123.610 121.998 1.612 RESID 3 (E): HA 4.117 4.117 4.047 0.070 RESID 3 (E): C 179.399 179.399 178.868 0.531 RESID 3 (E): CA 60.354 60.354 59.461 0.894 RESID 3 (E): CB 29.500 29.500 29.524 -0.024 RESID 3 (E): H 9.471 9.471 9.002 0.469 RESID 4 (L): N 119.878 119.878 120.656 -0.778 RESID 4 (L): HA 4.086 4.086 4.061 0.025 RESID 4 (L): C 178.328 178.328 178.227 0.101 RESID 4 (L): CA 58.080 58.080 57.641 0.440 RESID 4 (L): CB 42.693 42.693 41.708 0.985 RESID 4 (L): H 8.801 8.801 7.917 0.884 RESID 5 (E): N 118.960 118.960 118.641 0.319 RESID 5 (E): HA 3.996 3.996 3.992 0.004 RESID 5 (E): C 179.039 179.039 178.579 0.460 RESID 5 (E): CA 60.008 60.008 59.435 0.573 RESID 5 (E): CB 29.486 29.486 29.509 -0.023 RESID 5 (E): H 8.285 8.285 7.813 0.472 RESID 6 (T): N 116.120 116.120 116.293 -0.173 RESID 6 (T): HA 3.998 3.998 4.002 -0.004 RESID 6 (T): C 176.342 176.342 176.494 -0.152 RESID 6 (T): CA 66.497 66.497 66.391 0.106 RESID 6 (T): CB 68.598 68.598 68.432 0.166 RESID 6 (T): H 8.361 8.361 8.088 0.273 RESID 7 (A): N 126.233 126.233 124.715 1.518 RESID 7 (A): HA 4.199 4.199 4.176 0.023 RESID 7 (A): CA 55.685 55.685 54.776 0.909 RESID 7 (A): CB 18.083 18.083 18.604 -0.521 RESID 7 (A): H 8.093 8.093 7.999 0.094 RESID 8 (M): N 117.521 117.521 115.520 2.001 RESID 8 (M): HA 3.819 3.819 4.159 -0.340 RESID 8 (M): CA 60.880 60.880 58.671 2.209 RESID 8 (M): CB 34.270 34.270 32.087 2.183 RESID 8 (M): H 8.260 8.260 8.215 0.045 RESID 9 (E): N 117.889 117.889 119.299 -1.410 RESID 9 (E): HA 3.911 3.911 4.093 -0.182 RESID 9 (E): C 178.952 178.952 178.659 0.293 RESID 9 (E): CA 59.875 59.875 59.380 0.495 RESID 9 (E): CB 29.650 29.650 28.500 1.150 RESID 9 (E): H 8.277 8.277 8.111 0.166 RESID 10 (T): N 118.101 118.101 116.798 1.303 RESID 10 (T): HA 4.074 4.074 4.092 -0.018 RESID 10 (T): C 175.547 175.547 176.557 -1.010 RESID 10 (T): CA 67.390 67.390 66.728 0.662 RESID 10 (T): CB 68.717 68.717 68.369 0.348 RESID 10 (T): H 8.386 8.386 7.474 0.912 RESID 11 (L): N 119.752 119.752 120.588 -0.836 RESID 11 (L): HA 3.942 3.942 4.155 -0.213 RESID 11 (L): C 180.890 180.890 178.886 2.004 RESID 11 (L): CA 59.187 59.187 58.222 0.965 RESID 11 (L): CB 41.810 41.810 41.394 0.416 RESID 11 (L): H 8.133 8.133 7.823 0.310 RESID 12 (I): N 119.545 119.545 119.389 0.156 RESID 12 (I): HA 3.930 3.930 3.548 0.382 RESID 12 (I): C 177.898 177.898 177.876 0.022 RESID 12 (I): CA 65.627 65.627 65.188 0.439 RESID 12 (I): CB 39.408 39.408 37.340 2.068 RESID 12 (I): H 7.707 7.707 7.278 0.429 RESID 13 (N): N 121.759 121.759 118.551 3.208 RESID 13 (N): HA 4.556 4.556 4.464 0.092 RESID 13 (N): C 178.891 178.891 177.848 1.043 RESID 13 (N): CA 56.390 56.390 56.516 -0.126 RESID 13 (N): CB 37.952 37.952 38.683 -0.731 RESID 13 (N): H 9.099 9.099 8.281 0.818 RESID 14 (V): N 120.595 120.595 118.027 2.568 RESID 14 (V): HA 3.815 3.815 3.714 0.101 RESID 14 (V): C 177.122 177.122 177.195 -0.073 RESID 14 (V): CA 66.438 66.438 65.713 0.725 RESID 14 (V): CB 31.745 31.745 31.258 0.487 RESID 14 (V): H 8.982 8.982 7.811 1.171 RESID 15 (F): N 117.585 117.585 121.920 -4.335 RESID 15 (F): HA 3.464 3.464 4.023 -0.559 RESID 15 (F): C 177.288 177.288 177.221 0.067 RESID 15 (F): CA 62.665 62.665 62.809 -0.144 RESID 15 (F): CB 39.294 39.294 39.214 0.080 RESID 15 (F): H 6.989 6.989 8.412 -1.423 RESID 16 (H): N 114.928 114.928 118.083 -3.155 RESID 16 (H): HA 4.792 4.792 4.119 0.673 RESID 16 (H): C 177.242 177.242 177.677 -0.435 RESID 16 (H): CA 58.296 58.296 58.862 -0.566 RESID 16 (H): CB 28.385 28.385 29.791 -1.405 RESID 16 (H): H 7.815 7.815 8.621 -0.806 RESID 17 (A): N 123.335 123.335 121.661 1.674 RESID 17 (A): HA 4.029 4.029 3.915 0.114 RESID 17 (A): C 178.803 178.803 179.514 -0.711 RESID 17 (A): CA 54.061 54.061 55.046 -0.985 RESID 17 (A): CB 17.780 17.780 17.935 -0.155 RESID 17 (A): H 8.109 8.109 8.238 -0.129 RESID 18 (H): N 113.591 113.591 117.236 -3.645 RESID 18 (H): HA 4.378 4.378 4.251 0.127 RESID 18 (H): C 175.536 175.536 178.031 -2.495 RESID 18 (H): CA 57.392 57.392 58.879 -1.487 RESID 18 (H): CB 32.540 32.540 29.320 3.220 RESID 18 (H): H 7.049 7.049 8.223 -1.174 RESID 19 (S): N 113.634 113.634 114.259 -0.625 RESID 19 (S): HA 3.656 3.656 4.321 -0.665 RESID 19 (S): C 176.740 176.740 177.062 -0.322 RESID 19 (S): CA 61.272 61.272 60.942 0.330 RESID 19 (S): CB 61.235 61.235 62.652 -1.417 RESID 19 (S): H 8.465 8.465 8.087 0.378 RESID 20 (G): N 111.629 111.629 109.811 1.818 RESID 20 (G): C 173.486 173.486 175.440 -1.954 RESID 20 (G): CA 45.321 45.321 46.584 -1.263 RESID 20 (G): H 7.756 7.756 8.141 -0.385 RESID 21 (K): N 122.117 122.117 121.359 0.758 RESID 21 (K): HA 3.908 3.908 4.029 -0.121 RESID 21 (K): C 177.124 177.124 177.369 -0.245 RESID 21 (K): CA 59.398 59.398 58.621 0.777 RESID 21 (K): CB 32.631 32.631 32.900 -0.269 RESID 21 (K): H 7.206 7.206 7.706 -0.500 RESID 22 (E): N 115.840 115.840 117.528 -1.688 RESID 22 (E): HA 4.656 4.656 4.454 0.202 RESID 22 (E): CA 54.156 54.156 55.384 -1.228 RESID 22 (E): CB 33.103 33.103 32.920 0.183 RESID 22 (E): H 9.370 9.370 7.816 1.554 RESID 23 (G): CA 45.829 45.829 44.725 1.104 RESID 25 (K): HA 4.285 4.285 3.961 0.324 RESID 25 (K): C 176.297 176.297 177.809 -1.512 RESID 25 (K): CA 57.916 57.916 58.556 -0.640 RESID 25 (K): CB 31.257 31.257 32.045 -0.788 RESID 26 (Y): N 119.946 119.946 116.916 3.030 RESID 26 (Y): HA 4.663 4.663 4.335 0.328 RESID 26 (Y): C 173.587 173.587 176.769 -3.182 RESID 26 (Y): CA 56.230 56.230 59.749 -3.519 RESID 26 (Y): CB 37.961 37.961 38.419 -0.458 RESID 26 (Y): H 9.450 9.450 7.951 1.499 RESID 27 (K): N 114.809 114.809 116.868 -2.059 RESID 27 (K): HA 5.106 5.106 4.649 0.457 RESID 27 (K): C 174.574 174.574 174.710 -0.136 RESID 27 (K): CA 54.987 54.987 54.946 0.042 RESID 27 (K): CB 38.777 38.777 35.705 3.072 RESID 27 (K): H 7.104 7.104 7.357 -0.253 RESID 28 (L): N 125.814 125.814 124.473 1.341 RESID 28 (L): HA 5.162 5.162 4.744 0.418 RESID 28 (L): C 175.852 175.852 175.603 0.249 RESID 28 (L): CA 52.752 52.752 53.901 -1.149 RESID 28 (L): CB 42.998 42.998 43.879 -0.881 RESID 28 (L): H 9.759 9.759 8.889 0.870 RESID 29 (S): N 120.926 120.926 121.144 -0.218 RESID 29 (S): HA 4.552 4.552 4.688 -0.136 RESID 29 (S): C 174.361 174.361 175.620 -1.259 RESID 29 (S): CA 56.290 56.290 56.734 -0.445 RESID 29 (S): CB 65.304 65.304 65.353 -0.049 RESID 29 (S): H 9.919 9.919 8.482 1.437 RESID 30 (K): N 120.307 120.307 124.270 -3.963 RESID 30 (K): HA 3.838 3.838 3.917 -0.079 RESID 30 (K): C 177.758 177.758 178.378 -0.620 RESID 30 (K): CA 61.317 61.317 60.638 0.679 RESID 30 (K): CB 32.135 32.135 32.459 -0.324 RESID 30 (K): H 8.874 8.874 9.076 -0.202 RESID 31 (K): N 118.292 118.292 119.039 -0.747 RESID 31 (K): HA 3.904 3.904 4.023 -0.119 RESID 31 (K): C 178.651 178.651 178.835 -0.184 RESID 31 (K): CA 59.383 59.383 59.214 0.169 RESID 31 (K): CB 33.096 33.096 31.935 1.161 RESID 31 (K): H 7.940 7.940 8.370 -0.430 RESID 32 (E): N 119.337 119.337 119.344 -0.007 RESID 32 (E): HA 3.907 3.907 4.029 -0.122 RESID 32 (E): C 178.422 178.422 179.053 -0.631 RESID 32 (E): CA 58.785 58.785 59.114 -0.329 RESID 32 (E): CB 30.997 30.997 29.628 1.369 RESID 32 (E): H 7.535 7.535 7.577 -0.042 RESID 33 (L): N 119.503 119.503 121.778 -2.275 RESID 33 (L): HA 3.910 3.910 4.069 -0.159 RESID 33 (L): C 177.573 177.573 178.121 -0.548 RESID 33 (L): CA 57.722 57.722 58.177 -0.455 RESID 33 (L): CB 41.534 41.534 41.989 -0.455 RESID 33 (L): H 9.098 9.098 8.238 0.860 RESID 34 (K): N 119.138 119.138 119.394 -0.256 RESID 34 (K): HA 3.647 3.647 3.871 -0.224 RESID 34 (K): C 177.325 177.325 178.695 -1.370 RESID 34 (K): CA 60.654 60.654 60.200 0.454 RESID 34 (K): CB 32.005 32.005 32.264 -0.259 RESID 34 (K): H 8.276 8.276 8.648 -0.372 RESID 35 (E): N 117.517 117.517 119.176 -1.659 RESID 35 (E): HA 3.963 3.963 4.073 -0.110 RESID 35 (E): C 178.742 178.742 179.215 -0.473 RESID 35 (E): CA 59.515 59.515 59.177 0.338 RESID 35 (E): CB 29.050 29.050 29.585 -0.535 RESID 35 (E): H 7.757 7.757 7.740 0.017 RESID 36 (L): N 124.513 124.513 122.100 2.413 RESID 36 (L): HA 2.684 2.684 3.884 -1.200 RESID 36 (L): C 178.503 178.503 178.225 0.278 RESID 36 (L): CA 59.820 59.820 58.127 1.693 RESID 36 (L): CB 41.987 41.987 41.805 0.182 RESID 36 (L): H 8.336 8.336 8.123 0.213 RESID 37 (L): N 118.901 118.901 118.734 0.167 RESID 37 (L): HA 3.725 3.725 3.931 -0.206 RESID 37 (L): C 178.529 178.529 179.522 -0.993 RESID 37 (L): CA 58.365 58.365 58.314 0.051 RESID 37 (L): CB 41.793 41.793 40.719 1.074 RESID 37 (L): H 8.696 8.696 8.446 0.250 RESID 38 (Q): N 114.582 114.582 118.129 -3.547 RESID 38 (Q): HA 3.959 3.959 4.074 -0.115 RESID 38 (Q): C 177.534 177.534 178.505 -0.971 RESID 38 (Q): CA 58.597 58.597 59.033 -0.436 RESID 38 (Q): CB 29.202 29.202 28.959 0.243 RESID 38 (Q): H 8.535 8.535 8.387 0.148 RESID 39 (T): N 110.032 110.032 113.791 -3.759 RESID 39 (T): HA 4.241 4.241 4.074 0.167 RESID 39 (T): C 176.324 176.324 175.986 0.338 RESID 39 (T): CA 64.792 64.792 65.696 -0.904 RESID 39 (T): CB 70.020 70.020 68.998 1.022 RESID 39 (T): H 7.874 7.874 8.190 -0.316 RESID 40 (E): N 117.312 117.312 118.603 -1.291 RESID 40 (E): HA 4.761 4.761 4.266 0.495 RESID 40 (E): C 177.746 177.746 177.017 0.729 RESID 40 (E): CA 56.382 56.382 57.287 -0.905 RESID 40 (E): CB 31.675 31.675 30.302 1.373 RESID 40 (E): H 8.453 8.453 8.119 0.334 RESID 41 (L): N 121.084 121.084 119.957 1.127 RESID 41 (L): HA 5.012 5.012 4.545 0.467 RESID 41 (L): C 176.802 176.802 178.311 -1.509 RESID 41 (L): CA 52.675 52.675 53.540 -0.865 RESID 41 (L): CB 43.709 43.709 42.428 1.281 RESID 41 (L): H 7.676 7.676 8.215 -0.539 RESID 42 (S): N 116.572 116.572 120.045 -3.473 RESID 42 (S): HA 4.042 4.042 4.074 -0.032 RESID 42 (S): CA 61.686 61.686 61.935 -0.249 RESID 42 (S): CB 62.736 62.736 62.983 -0.247 RESID 42 (S): H 8.259 8.259 8.913 -0.654 RESID 43 (G): N 111.411 111.411 109.538 1.873 RESID 43 (G): C 175.539 175.539 176.243 -0.704 RESID 43 (G): CA 46.183 46.183 46.211 -0.028 RESID 43 (G): H 8.856 8.856 8.356 0.500 RESID 44 (F): N 122.411 122.411 124.053 -1.642 RESID 44 (F): HA 4.346 4.346 4.039 0.307 RESID 44 (F): C 176.886 176.886 177.232 -0.346 RESID 44 (F): CA 59.861 59.861 61.382 -1.521 RESID 44 (F): CB 39.639 39.639 39.277 0.362 RESID 44 (F): H 7.966 7.966 8.048 -0.082 RESID 45 (L): N 119.373 119.373 119.422 -0.049 RESID 45 (L): HA 3.911 3.911 4.058 -0.147 RESID 45 (L): C 178.141 178.141 177.966 0.175 RESID 45 (L): CA 56.394 56.394 57.846 -1.452 RESID 45 (L): CB 41.920 41.920 41.859 0.060 RESID 45 (L): H 8.175 8.175 8.378 -0.203 RESID 46 (D): N 119.841 119.841 118.014 1.827 RESID 46 (D): HA 4.365 4.365 4.575 -0.210 RESID 46 (D): C 176.755 176.755 176.154 0.601 RESID 46 (D): CA 55.543 55.543 54.423 1.120 RESID 46 (D): CB 40.858 40.858 39.864 0.994 RESID 46 (D): H 8.305 8.305 8.148 0.157 RESID 47 (A): N 120.823 120.823 120.695 0.128 RESID 47 (A): HA 4.143 4.143 3.996 0.147 RESID 47 (A): C 177.771 177.771 177.974 -0.203 RESID 47 (A): CA 52.886 52.886 53.226 -0.340 RESID 47 (A): CB 18.707 18.707 18.328 0.379 RESID 47 (A): H 7.569 7.569 7.604 -0.035 RESID 48 (Q): N 116.276 116.276 118.286 -2.010 RESID 48 (Q): HA 4.114 4.114 4.046 0.068 RESID 48 (Q): CA 55.241 55.241 56.208 -0.967 RESID 48 (Q): CB 28.419 28.419 28.900 -0.481 RESID 48 (Q): H 7.630 7.630 7.733 -0.103 RESID 49 (K): HA 4.110 4.110 3.981 0.129 RESID 49 (K): C 176.043 176.043 178.394 -2.351 RESID 49 (K): CA 56.708 56.708 59.149 -2.441 RESID 49 (K): CB 32.161 32.161 31.651 0.510 RESID 50 (D): N 118.661 118.661 120.883 -2.222 RESID 50 (D): HA 4.612 4.612 4.374 0.238 RESID 50 (D): C 176.379 176.379 178.484 -2.105 RESID 50 (D): CA 53.995 53.995 56.983 -2.988 RESID 50 (D): CB 41.931 41.931 39.809 2.122 RESID 50 (D): H 8.000 8.000 8.405 -0.405 RESID 51 (V): N 121.056 121.056 116.074 4.982 RESID 51 (V): HA 3.958 3.958 3.744 0.214 RESID 51 (V): C 176.124 176.124 177.738 -1.614 RESID 51 (V): CA 63.570 63.570 65.385 -1.815 RESID 51 (V): CB 32.255 32.255 30.611 1.643 RESID 51 (V): H 8.241 8.241 7.887 0.354 RESID 52 (D): N 121.216 121.216 122.952 -1.736 RESID 52 (D): HA 4.754 4.754 4.316 0.438 RESID 52 (D): C 176.362 176.362 178.300 -1.938 RESID 52 (D): CA 53.842 53.842 57.373 -3.531 RESID 52 (D): CB 40.388 40.388 39.858 0.531 RESID 52 (D): H 8.436 8.436 8.447 -0.011 RESID 53 (A): N 123.401 123.401 122.171 1.230 RESID 53 (A): HA 3.924 3.924 4.059 -0.135 RESID 53 (A): C 179.199 179.199 179.369 -0.170 RESID 53 (A): CA 55.207 55.207 54.898 0.309 RESID 53 (A): CB 19.297 19.297 18.304 0.993 RESID 53 (A): H 7.781 7.781 8.011 -0.230 RESID 54 (V): N 116.110 116.110 118.827 -2.717 RESID 54 (V): HA 3.449 3.449 3.570 -0.121 RESID 54 (V): C 176.334 176.334 177.821 -1.487 RESID 54 (V): CA 66.250 66.250 66.241 0.009 RESID 54 (V): CB 30.937 30.937 31.132 -0.195 RESID 54 (V): H 8.306 8.306 7.991 0.315 RESID 55 (D): N 120.466 120.466 119.581 0.885 RESID 55 (D): HA 4.153 4.153 4.372 -0.219 RESID 55 (D): C 178.319 178.319 178.808 -0.489 RESID 55 (D): CA 57.583 57.583 57.206 0.377 RESID 55 (D): CB 40.838 40.838 40.157 0.681 RESID 55 (D): H 7.689 7.689 8.135 -0.446 RESID 56 (K): N 119.074 119.074 118.897 0.177 RESID 56 (K): HA 3.966 3.966 4.052 -0.086 RESID 56 (K): C 178.703 178.703 179.245 -0.542 RESID 56 (K): CA 58.769 58.769 59.122 -0.353 RESID 56 (K): CB 32.441 32.441 32.636 -0.195 RESID 56 (K): H 7.645 7.645 7.329 0.316 RESID 57 (V): N 119.756 119.756 117.586 2.170 RESID 57 (V): HA 3.719 3.719 3.787 -0.068 RESID 57 (V): C 177.546 177.546 177.701 -0.155 RESID 57 (V): CA 65.891 65.891 65.666 0.225 RESID 57 (V): CB 31.639 31.639 31.684 -0.045 RESID 57 (V): H 7.933 7.933 8.031 -0.098 RESID 58 (M): N 118.541 118.541 118.893 -0.352 RESID 58 (M): HA 3.928 3.928 4.043 -0.115 RESID 58 (M): C 176.937 176.937 178.398 -1.461 RESID 58 (M): CA 58.527 58.527 57.474 1.053 RESID 58 (M): CB 31.330 31.330 31.224 0.106 RESID 58 (M): H 8.443 8.443 7.785 0.658 RESID 59 (K): N 116.084 116.084 118.170 -2.086 RESID 59 (K): HA 3.915 3.915 3.960 -0.045 RESID 59 (K): C 178.797 178.797 178.724 0.073 RESID 59 (K): CA 58.934 58.934 59.712 -0.778 RESID 59 (K): CB 32.476 32.476 31.968 0.508 RESID 59 (K): H 7.639 7.639 7.817 -0.178 RESID 60 (E): N 117.190 117.190 118.045 -0.855 RESID 60 (E): HA 4.029 4.029 4.092 -0.063 RESID 60 (E): C 178.130 178.130 178.972 -0.842 RESID 60 (E): CA 58.244 58.244 58.364 -0.120 RESID 60 (E): CB 29.912 29.912 29.336 0.576 RESID 60 (E): H 7.615 7.615 7.639 -0.024 RESID 61 (L): N 116.051 116.051 118.722 -2.671 RESID 61 (L): HA 4.348 4.348 4.146 0.202 RESID 61 (L): C 178.840 178.840 178.443 0.397 RESID 61 (L): CA 55.238 55.238 56.935 -1.697 RESID 61 (L): CB 44.032 44.032 42.340 1.692 RESID 61 (L): H 8.051 8.051 7.343 0.708 RESID 62 (D): N 116.893 116.893 118.482 -1.589 RESID 62 (D): HA 4.687 4.687 5.056 -0.369 RESID 62 (D): C 176.520 176.520 176.763 -0.243 RESID 62 (D): CA 53.378 53.378 53.030 0.348 RESID 62 (D): CB 38.836 38.836 38.826 0.010 RESID 62 (D): H 8.037 8.037 8.245 -0.208 RESID 63 (E): N 129.208 129.208 120.702 8.506 RESID 63 (E): HA 4.035 4.035 4.021 0.014 RESID 63 (E): C 177.453 177.453 177.546 -0.093 RESID 63 (E): CA 58.563 58.563 58.949 -0.386 RESID 63 (E): CB 30.373 30.373 29.547 0.826 RESID 63 (E): H 8.367 8.367 7.800 0.567 RESID 64 (N): N 112.618 112.618 116.280 -3.662 RESID 64 (N): HA 4.728 4.728 4.485 0.243 RESID 64 (N): C 176.408 176.408 176.420 -0.012 RESID 64 (N): CA 51.871 51.871 54.287 -2.416 RESID 64 (N): CB 37.189 37.189 38.644 -1.455 RESID 64 (N): H 8.003 8.003 8.293 -0.290 RESID 65 (G): N 109.111 109.111 106.857 2.254 RESID 65 (G): C 174.875 174.875 174.728 0.147 RESID 65 (G): CA 47.387 47.387 45.898 1.488 RESID 65 (G): H 7.559 7.559 8.099 -0.540 RESID 66 (D): N 119.196 119.196 119.413 -0.217 RESID 66 (D): HA 4.530 4.530 4.447 0.083 RESID 66 (D): C 177.275 177.275 177.705 -0.430 RESID 66 (D): CA 53.200 53.200 54.594 -1.394 RESID 66 (D): CB 40.371 40.371 40.111 0.260 RESID 66 (D): H 8.130 8.130 7.956 0.174 RESID 67 (G): N 113.254 113.254 106.450 6.804 RESID 67 (G): C 172.520 172.520 173.929 -1.409 RESID 67 (G): CA 45.550 45.550 45.117 0.433 RESID 67 (G): H 10.301 10.301 8.660 1.641 RESID 68 (E): N 117.002 117.002 119.129 -2.127 RESID 68 (E): HA 4.805 4.805 4.658 0.147 RESID 68 (E): C 175.151 175.151 175.129 0.022 RESID 68 (E): CA 54.428 54.428 54.786 -0.358 RESID 68 (E): CB 36.146 36.146 32.998 3.148 RESID 68 (E): H 7.739 7.739 8.444 -0.705 RESID 69 (V): N 125.146 125.146 116.681 8.465 RESID 69 (V): HA 5.235 5.235 4.904 0.331 RESID 69 (V): C 175.901 175.901 174.489 1.412 RESID 69 (V): CA 61.072 61.072 59.864 1.208 RESID 69 (V): H 9.408 9.408 8.328 1.080 RESID 70 (D): N 129.208 129.208 122.495 6.713 RESID 70 (D): HA 5.146 5.146 5.099 0.047 RESID 70 (D): C 174.952 174.952 176.869 -1.917 RESID 70 (D): CA 52.410 52.410 52.804 -0.394 RESID 70 (D): CB 41.555 41.555 43.526 -1.972 RESID 70 (D): H 9.119 9.119 8.492 0.627 RESID 71 (F): N 118.382 118.382 122.501 -4.119 RESID 71 (F): HA 2.903 2.903 3.675 -0.772 RESID 71 (F): C 176.522 176.522 177.257 -0.735 RESID 71 (F): CA 63.578 63.578 62.284 1.294 RESID 71 (F): CB 39.374 39.374 39.271 0.103 RESID 71 (F): H 8.963 8.963 8.820 0.143 RESID 72 (Q): N 116.673 116.673 117.849 -1.176 RESID 72 (Q): HA 3.692 3.692 3.975 -0.283 RESID 72 (Q): C 178.083 178.083 178.282 -0.199 RESID 72 (Q): CA 59.574 59.574 59.699 -0.125 RESID 72 (Q): CB 28.265 28.265 28.106 0.159 RESID 72 (Q): H 8.037 8.037 8.948 -0.911 RESID 73 (E): N 120.169 120.169 119.376 0.793 RESID 73 (E): HA 4.093 4.093 3.989 0.104 RESID 73 (E): C 178.561 178.561 178.765 -0.204 RESID 73 (E): CA 58.482 58.482 58.909 -0.427 RESID 73 (E): CB 30.260 30.260 29.602 0.658 RESID 73 (E): H 8.309 8.309 7.811 0.498 RESID 74 (Y): N 121.466 121.466 121.704 -0.238 RESID 74 (Y): HA 4.101 4.101 4.001 0.100 RESID 74 (Y): C 176.482 176.482 177.348 -0.866 RESID 74 (Y): CA 59.609 59.609 61.683 -2.074 RESID 74 (Y): CB 37.748 37.748 38.333 -0.585 RESID 74 (Y): H 8.343 8.343 8.319 0.024 RESID 75 (V): N 120.342 120.342 119.069 1.273 RESID 75 (V): HA 2.901 2.901 3.342 -0.441 RESID 75 (V): C 176.555 176.555 177.354 -0.799 RESID 75 (V): CA 66.186 66.186 66.630 -0.444 RESID 75 (V): CB 30.737 30.737 31.755 -1.018 RESID 75 (V): H 8.091 8.091 8.003 0.088 RESID 76 (V): N 120.251 120.251 116.589 3.662 RESID 76 (V): HA 3.426 3.426 3.622 -0.196 RESID 76 (V): C 178.699 178.699 177.111 1.588 RESID 76 (V): CA 66.793 66.793 65.701 1.092 RESID 76 (V): CB 31.213 31.213 31.417 -0.204 RESID 76 (V): H 7.112 7.112 7.167 -0.055 RESID 77 (L): N 120.890 120.890 121.728 -0.838 RESID 77 (L): HA 4.025 4.025 3.883 0.142 RESID 77 (L): C 177.341 177.341 178.594 -1.253 RESID 77 (L): CA 57.770 57.770 57.823 -0.053 RESID 77 (L): CB 40.531 40.531 41.896 -1.365 RESID 77 (L): H 6.855 6.855 7.806 -0.951 RESID 78 (V): N 116.928 116.928 115.349 1.579 RESID 78 (V): HA 3.133 3.133 3.616 -0.483 RESID 78 (V): C 179.122 179.122 177.150 1.972 RESID 78 (V): CA 66.706 66.706 65.151 1.555 RESID 78 (V): CB 31.498 31.498 30.536 0.962 RESID 78 (V): H 7.537 7.537 7.827 -0.290 RESID 79 (A): N 124.419 124.419 123.091 1.328 RESID 79 (A): HA 3.675 3.675 3.998 -0.323 RESID 79 (A): C 178.181 178.181 179.023 -0.842 RESID 79 (A): CA 55.995 55.995 54.807 1.188 RESID 79 (A): CB 17.776 17.776 17.954 -0.179 RESID 79 (A): H 8.957 8.957 7.458 1.499 RESID 80 (A): N 120.115 120.115 120.883 -0.768 RESID 80 (A): HA 4.043 4.043 4.041 0.002 RESID 80 (A): C 181.807 181.807 179.746 2.061 RESID 80 (A): CA 55.227 55.227 54.785 0.442 RESID 80 (A): CB 17.980 17.980 18.260 -0.280 RESID 80 (A): H 7.741 7.741 7.615 0.126 RESID 81 (L): N 119.224 119.224 117.610 1.614 RESID 81 (L): HA 4.027 4.027 3.925 0.102 RESID 81 (L): C 179.136 179.136 179.160 -0.024 RESID 81 (L): CA 57.433 57.433 57.274 0.159 RESID 81 (L): CB 41.522 41.522 41.530 -0.008 RESID 81 (L): H 8.560 8.560 7.484 1.076 RESID 82 (T): N 120.053 120.053 114.801 5.252 RESID 82 (T): HA 3.872 3.872 3.960 -0.088 RESID 82 (T): C 176.529 176.529 176.537 -0.008 RESID 82 (T): CA 68.249 68.249 66.434 1.815 RESID 82 (T): CB 67.693 67.693 68.139 -0.446 RESID 82 (T): H 8.469 8.469 8.242 0.227 RESID 83 (V): N 122.690 122.690 119.780 2.910 RESID 83 (V): HA 3.705 3.705 3.731 -0.026 RESID 83 (V): C 177.733 177.733 177.407 0.326 RESID 83 (V): CA 67.323 67.323 66.073 1.250 RESID 83 (V): CB 31.789 31.789 30.994 0.795 RESID 83 (V): H 8.166 8.166 7.380 0.786 RESID 84 (A): N 121.367 121.367 122.132 -0.765 RESID 84 (A): HA 4.136 4.136 4.096 0.040 RESID 84 (A): C 180.067 180.067 179.479 0.588 RESID 84 (A): CA 55.212 55.212 55.212 0.000 RESID 84 (A): CB 17.784 17.784 18.169 -0.385 RESID 84 (A): H 7.801 7.801 7.833 -0.032 RESID 85 (M): N 119.810 119.810 118.304 1.506 RESID 85 (M): HA 4.014 4.014 4.239 -0.225 RESID 85 (M): C 177.664 177.664 177.601 0.063 RESID 85 (M): CA 58.977 58.977 58.394 0.583 RESID 85 (M): CB 33.632 33.632 32.235 1.397 RESID 85 (M): H 8.339 8.339 7.684 0.655 RESID 86 (N): N 119.167 119.167 117.214 1.953 RESID 86 (N): HA 4.184 4.184 4.452 -0.268 RESID 86 (N): C 176.387 176.387 177.754 -1.367 RESID 86 (N): CA 57.472 57.472 56.555 0.917 RESID 86 (N): CB 39.739 39.739 37.916 1.823 RESID 86 (N): H 8.371 8.371 7.807 0.564 RESID 87 (N): N 116.751 116.751 118.598 -1.847 RESID 87 (N): HA 4.402 4.402 4.521 -0.119 RESID 87 (N): C 176.573 176.573 177.812 -1.239 RESID 87 (N): CA 55.092 55.092 56.297 -1.206 RESID 87 (N): CB 37.756 37.756 38.743 -0.987 RESID 87 (N): H 8.117 8.117 7.674 0.443 RESID 88 (F): N 119.016 119.016 121.242 -2.226 RESID 88 (F): HA 4.287 4.287 4.228 0.059 RESID 88 (F): C 176.952 176.952 177.971 -1.019 RESID 88 (F): CA 59.797 59.797 61.378 -1.581 RESID 88 (F): CB 38.996 38.996 39.247 -0.251 RESID 88 (F): H 7.894 7.894 8.393 -0.499 RESID 89 (F): N 117.551 117.551 120.606 -3.055 RESID 89 (F): HA 4.202 4.202 4.161 0.041 RESID 89 (F): C 176.774 176.774 177.730 -0.956 RESID 89 (F): CA 59.363 59.363 61.886 -2.523 RESID 89 (F): CB 39.596 39.596 39.182 0.414 RESID 89 (F): H 7.992 7.992 9.003 -1.011 RESID 90 (W): N 118.708 118.708 120.553 -1.845 RESID 90 (W): HA 4.508 4.508 4.316 0.192 RESID 90 (W): C 176.595 176.595 177.068 -0.473 RESID 90 (W): CA 57.796 57.796 60.402 -2.606 RESID 90 (W): CB 29.647 29.647 29.371 0.276 RESID 90 (W): H 7.940 7.940 7.786 0.154 RESID 91 (E): N 120.380 120.380 116.107 4.273 RESID 91 (E): HA 4.160 4.160 3.882 0.278 RESID 91 (E): CA 57.098 57.098 57.941 -0.843 RESID 91 (E): CB 29.881 29.881 29.491 0.390 RESID 91 (E): H 7.866 7.866 7.690 0.176 RESID 92 (N): HA 4.664 4.664 4.592 0.072 RESID 92 (N): C 173.973 173.973 173.127 0.846 RESID 92 (N): CA 53.122 53.122 52.935 0.187 RESID 92 (N): CB 39.144 39.144 39.728 -0.584 N HA C CA CB H RESID 3 (E): 1.612 0.070 0.531 0.894 -0.024 0.469 RESID 4 (L): -0.778 0.025 0.101 0.440 0.985 0.884 RESID 5 (E): 0.319 0.004 0.460 0.573 -0.023 0.472 RESID 6 (T): -0.173 -0.004 -0.152 0.106 0.166 0.273 RESID 7 (A): 1.518 0.023 ----- 0.909 -0.521 0.094 RESID 8 (M): 2.001 -0.340 ----- 2.209 2.183 0.045 RESID 9 (E): -1.410 -0.182 0.293 0.495 1.150 0.166 RESID 10 (T): 1.303 -0.018 -1.010 0.662 0.348 0.912 RESID 11 (L): -0.836 -0.213 2.004 0.965 0.416 0.310 RESID 12 (I): 0.156 0.382 0.022 0.439 2.068 0.429 RESID 13 (N): 3.208 0.092 1.043 -0.126 -0.731 0.818 RESID 14 (V): 2.568 0.101 -0.073 0.725 0.487 1.171 RESID 15 (F): -4.335 -0.559 0.067 -0.144 0.080 -1.423 RESID 16 (H): -3.155 0.673 -0.435 -0.566 -1.405 -0.806 RESID 17 (A): 1.674 0.114 -0.711 -0.985 -0.155 -0.129 RESID 18 (H): -3.645 0.127 -2.495 -1.487 3.220 -1.174 RESID 19 (S): -0.625 -0.665 -0.322 0.330 -1.417 0.378 RESID 20 (G): 1.818 ----- -1.954 -1.263 ----- -0.385 RESID 21 (K): 0.758 -0.121 -0.245 0.777 -0.269 -0.500 RESID 22 (E): -1.688 0.202 ----- -1.228 0.183 1.554 RESID 23 (G): ----- ----- ----- 1.104 ----- ----- RESID 25 (K): ----- 0.324 -1.512 -0.640 -0.788 ----- RESID 26 (Y): 3.030 0.328 -3.182 -3.519 -0.458 1.499 RESID 27 (K): -2.059 0.457 -0.136 0.042 3.072 -0.253 RESID 28 (L): 1.341 0.418 0.249 -1.149 -0.881 0.870 RESID 29 (S): -0.218 -0.136 -1.259 -0.445 -0.049 1.437 RESID 30 (K): -3.963 -0.079 -0.620 0.679 -0.324 -0.202 RESID 31 (K): -0.747 -0.119 -0.184 0.169 1.161 -0.430 RESID 32 (E): -0.007 -0.122 -0.631 -0.329 1.369 -0.042 RESID 33 (L): -2.275 -0.159 -0.548 -0.455 -0.455 0.860 RESID 34 (K): -0.256 -0.224 -1.370 0.454 -0.259 -0.372 RESID 35 (E): -1.659 -0.110 -0.473 0.338 -0.535 0.017 RESID 36 (L): 2.413 -1.200 0.278 1.693 0.182 0.213 RESID 37 (L): 0.167 -0.206 -0.993 0.051 1.074 0.250 RESID 38 (Q): -3.547 -0.115 -0.971 -0.436 0.243 0.148 RESID 39 (T): -3.759 0.167 0.338 -0.904 1.022 -0.316 RESID 40 (E): -1.291 0.495 0.729 -0.905 1.373 0.334 RESID 41 (L): 1.127 0.467 -1.509 -0.865 1.281 -0.539 RESID 42 (S): -3.473 -0.032 ----- -0.249 -0.247 -0.654 RESID 43 (G): 1.873 ----- -0.704 -0.028 ----- 0.500 RESID 44 (F): -1.642 0.307 -0.346 -1.521 0.362 -0.082 RESID 45 (L): -0.049 -0.147 0.175 -1.452 0.060 -0.203 RESID 46 (D): 1.827 -0.210 0.601 1.120 0.994 0.157 RESID 47 (A): 0.128 0.147 -0.203 -0.340 0.379 -0.035 RESID 48 (Q): -2.010 0.068 ----- -0.967 -0.481 -0.103 RESID 49 (K): ----- 0.129 -2.351 -2.441 0.510 ----- RESID 50 (D): -2.222 0.238 -2.105 -2.988 2.122 -0.405 RESID 51 (V): 4.982 0.214 -1.614 -1.815 1.643 0.354 RESID 52 (D): -1.736 0.438 -1.938 -3.531 0.531 -0.011 RESID 53 (A): 1.230 -0.135 -0.170 0.309 0.993 -0.230 RESID 54 (V): -2.717 -0.121 -1.487 0.009 -0.195 0.315 RESID 55 (D): 0.885 -0.219 -0.489 0.377 0.681 -0.446 RESID 56 (K): 0.177 -0.086 -0.542 -0.353 -0.195 0.316 RESID 57 (V): 2.170 -0.068 -0.155 0.225 -0.045 -0.098 RESID 58 (M): -0.352 -0.115 -1.461 1.053 0.106 0.658 RESID 59 (K): -2.086 -0.045 0.073 -0.778 0.508 -0.178 RESID 60 (E): -0.855 -0.063 -0.842 -0.120 0.576 -0.024 RESID 61 (L): -2.671 0.202 0.397 -1.697 1.692 0.708 RESID 62 (D): -1.589 -0.369 -0.243 0.348 0.010 -0.208 RESID 63 (E): 8.506 0.014 -0.093 -0.386 0.826 0.567 RESID 64 (N): -3.662 0.243 -0.012 -2.416 -1.455 -0.290 RESID 65 (G): 2.254 ----- 0.147 1.488 ----- -0.540 RESID 66 (D): -0.217 0.083 -0.430 -1.394 0.260 0.174 RESID 67 (G): 6.804 ----- -1.409 0.433 ----- 1.641 RESID 68 (E): -2.127 0.147 0.022 -0.358 3.148 -0.705 RESID 69 (V): 8.465 0.331 1.412 1.208 ----- 1.080 RESID 70 (D): 6.713 0.047 -1.917 -0.394 -1.972 0.627 RESID 71 (F): -4.119 -0.772 -0.735 1.294 0.103 0.143 RESID 72 (Q): -1.176 -0.283 -0.199 -0.125 0.159 -0.911 RESID 73 (E): 0.793 0.104 -0.204 -0.427 0.658 0.498 RESID 74 (Y): -0.238 0.100 -0.866 -2.074 -0.585 0.024 RESID 75 (V): 1.273 -0.441 -0.799 -0.444 -1.018 0.088 RESID 76 (V): 3.662 -0.196 1.588 1.092 -0.204 -0.055 RESID 77 (L): -0.838 0.142 -1.253 -0.053 -1.365 -0.951 RESID 78 (V): 1.579 -0.483 1.972 1.555 0.962 -0.290 RESID 79 (A): 1.328 -0.323 -0.842 1.188 -0.179 1.499 RESID 80 (A): -0.768 0.002 2.061 0.442 -0.280 0.126 RESID 81 (L): 1.614 0.102 -0.024 0.159 -0.008 1.076 RESID 82 (T): 5.252 -0.088 -0.008 1.815 -0.446 0.227 RESID 83 (V): 2.910 -0.026 0.326 1.250 0.795 0.786 RESID 84 (A): -0.765 0.040 0.588 0.000 -0.385 -0.032 RESID 85 (M): 1.506 -0.225 0.063 0.583 1.397 0.655 RESID 86 (N): 1.953 -0.268 -1.367 0.917 1.823 0.564 RESID 87 (N): -1.847 -0.119 -1.239 -1.206 -0.987 0.443 RESID 88 (F): -2.226 0.059 -1.019 -1.581 -0.251 -0.499 RESID 89 (F): -3.055 0.041 -0.956 -2.523 0.414 -1.011 RESID 90 (W): -1.845 0.192 -0.473 -2.606 0.276 0.154 RESID 91 (E): 4.273 0.278 ----- -0.843 0.390 0.176 RESID 92 (N): ----- 0.072 0.846 0.187 -0.584 ----- DATA CS_STAT_INFO N RMS: 2.719 ppm Count: 85 Average Difference: -0.194 +/- 2.728 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 95 Average Difference: -0.016 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 1.057 ppm Count: 83 Average Difference: 0.396 +/- 0.986 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 90 Average Difference: 0.223 +/- 1.185 ppm DATA CS_STAT_INFO CB RMS: 1.045 ppm Count: 84 Average Difference: -0.297 +/- 1.008 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 85 Average Difference: -0.149 +/- 0.627 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.730 4.730 4.407 0.323 RESID 2 (S): C 175.229 175.229 175.477 -0.248 RESID 2 (S): CA 57.378 57.378 57.360 0.018 RESID 2 (S): CB 65.034 65.034 64.035 0.998 RESID 3 (E): N 123.610 123.610 122.814 0.796 RESID 3 (E): HA 4.117 4.117 4.114 0.003 RESID 3 (E): C 179.399 179.399 179.134 0.265 RESID 3 (E): CA 60.354 60.354 59.580 0.774 RESID 3 (E): CB 29.500 29.500 29.345 0.155 RESID 3 (E): H 9.471 9.471 8.921 0.550 RESID 4 (L): N 119.878 119.878 119.935 -0.057 RESID 4 (L): HA 4.086 4.086 4.104 -0.018 RESID 4 (L): C 178.328 178.328 179.080 -0.752 RESID 4 (L): CA 58.080 58.080 58.226 -0.146 RESID 4 (L): CB 42.693 42.693 40.983 1.710 RESID 4 (L): H 8.801 8.801 8.130 0.671 RESID 5 (E): N 118.960 118.960 119.584 -0.624 RESID 5 (E): HA 3.996 3.996 4.010 -0.014 RESID 5 (E): C 179.039 179.039 179.082 -0.043 RESID 5 (E): CA 60.008 60.008 59.823 0.185 RESID 5 (E): CB 29.486 29.486 29.429 0.057 RESID 5 (E): H 8.285 8.285 8.511 -0.226 RESID 6 (T): N 116.120 116.120 116.150 -0.030 RESID 6 (T): HA 3.998 3.998 4.024 -0.026 RESID 6 (T): C 176.342 176.342 176.511 -0.169 RESID 6 (T): CA 66.497 66.497 66.505 -0.008 RESID 6 (T): CB 68.598 68.598 68.700 -0.102 RESID 6 (T): H 8.361 8.361 8.112 0.249 RESID 7 (A): N 126.233 126.233 124.338 1.895 RESID 7 (A): HA 4.199 4.199 4.182 0.017 RESID 7 (A): CA 55.685 55.685 54.646 1.039 RESID 7 (A): CB 18.083 18.083 18.337 -0.254 RESID 7 (A): H 8.093 8.093 8.191 -0.098 RESID 8 (M): N 117.521 117.521 118.561 -1.040 RESID 8 (M): HA 3.819 3.819 4.093 -0.274 RESID 8 (M): CA 60.880 60.880 58.832 2.048 RESID 8 (M): CB 34.270 34.270 32.678 1.592 RESID 8 (M): H 8.260 8.260 8.302 -0.042 RESID 9 (E): N 117.889 117.889 118.196 -0.307 RESID 9 (E): HA 3.911 3.911 4.011 -0.100 RESID 9 (E): C 178.952 178.952 178.417 0.535 RESID 9 (E): CA 59.875 59.875 59.387 0.488 RESID 9 (E): CB 29.650 29.650 29.212 0.438 RESID 9 (E): H 8.277 8.277 8.106 0.171 RESID 10 (T): N 118.101 118.101 117.195 0.906 RESID 10 (T): HA 4.074 4.074 4.062 0.012 RESID 10 (T): C 175.547 175.547 176.253 -0.706 RESID 10 (T): CA 67.390 67.390 66.800 0.590 RESID 10 (T): CB 68.717 68.717 68.501 0.216 RESID 10 (T): H 8.386 8.386 7.604 0.782 RESID 11 (L): N 119.752 119.752 120.828 -1.076 RESID 11 (L): HA 3.942 3.942 4.183 -0.241 RESID 11 (L): C 180.890 180.890 178.945 1.945 RESID 11 (L): CA 59.187 59.187 58.163 1.024 RESID 11 (L): CB 41.810 41.810 41.482 0.328 RESID 11 (L): H 8.133 8.133 7.841 0.292 RESID 12 (I): N 119.545 119.545 119.103 0.442 RESID 12 (I): HA 3.930 3.930 3.829 0.101 RESID 12 (I): C 177.898 177.898 178.340 -0.442 RESID 12 (I): CA 65.627 65.627 65.296 0.331 RESID 12 (I): CB 39.408 39.408 37.369 2.039 RESID 12 (I): H 7.707 7.707 7.436 0.271 RESID 13 (N): N 121.759 121.759 118.990 2.769 RESID 13 (N): HA 4.556 4.556 4.497 0.059 RESID 13 (N): C 178.891 178.891 177.695 1.196 RESID 13 (N): CA 56.390 56.390 56.963 -0.573 RESID 13 (N): CB 37.952 37.952 38.967 -1.015 RESID 13 (N): H 9.099 9.099 8.035 1.064 RESID 14 (V): N 120.595 120.595 117.817 2.778 RESID 14 (V): HA 3.815 3.815 4.122 -0.307 RESID 14 (V): C 177.122 177.122 178.290 -1.168 RESID 14 (V): CA 66.438 66.438 65.707 0.731 RESID 14 (V): CB 31.745 31.745 30.777 0.968 RESID 14 (V): H 8.982 8.982 7.744 1.238 RESID 15 (F): N 117.585 117.585 123.852 -6.267 RESID 15 (F): HA 3.464 3.464 4.054 -0.590 RESID 15 (F): C 177.288 177.288 177.059 0.229 RESID 15 (F): CA 62.665 62.665 62.549 0.116 RESID 15 (F): CB 39.294 39.294 39.058 0.236 RESID 15 (F): H 6.989 6.989 8.776 -1.787 RESID 16 (H): N 114.928 114.928 119.732 -4.804 RESID 16 (H): HA 4.792 4.792 4.114 0.678 RESID 16 (H): C 177.242 177.242 177.187 0.055 RESID 16 (H): CA 58.296 58.296 59.793 -1.497 RESID 16 (H): CB 28.385 28.385 29.826 -1.441 RESID 16 (H): H 7.815 7.815 9.035 -1.220 RESID 17 (A): N 123.335 123.335 121.092 2.243 RESID 17 (A): HA 4.029 4.029 3.763 0.266 RESID 17 (A): C 178.803 178.803 179.471 -0.668 RESID 17 (A): CA 54.061 54.061 55.072 -1.011 RESID 17 (A): CB 17.780 17.780 17.985 -0.205 RESID 17 (A): H 8.109 8.109 8.241 -0.132 RESID 18 (H): N 113.591 113.591 117.467 -3.876 RESID 18 (H): HA 4.378 4.378 4.163 0.215 RESID 18 (H): C 175.536 175.536 177.996 -2.460 RESID 18 (H): CA 57.392 57.392 60.146 -2.754 RESID 18 (H): CB 32.540 32.540 29.376 3.164 RESID 18 (H): H 7.049 7.049 8.514 -1.465 RESID 19 (S): N 113.634 113.634 114.829 -1.195 RESID 19 (S): HA 3.656 3.656 4.349 -0.693 RESID 19 (S): C 176.740 176.740 176.316 0.424 RESID 19 (S): CA 61.272 61.272 60.874 0.398 RESID 19 (S): CB 61.235 61.235 62.523 -1.288 RESID 19 (S): H 8.465 8.465 7.935 0.530 RESID 20 (G): N 111.629 111.629 109.088 2.541 RESID 20 (G): C 173.486 173.486 175.292 -1.806 RESID 20 (G): CA 45.321 45.321 46.065 -0.744 RESID 20 (G): H 7.756 7.756 7.767 -0.011 RESID 21 (K): N 122.117 122.117 121.220 0.897 RESID 21 (K): HA 3.908 3.908 4.008 -0.101 RESID 21 (K): C 177.124 177.124 177.356 -0.232 RESID 21 (K): CA 59.398 59.398 58.409 0.989 RESID 21 (K): CB 32.631 32.631 32.924 -0.293 RESID 21 (K): H 7.206 7.206 7.663 -0.457 RESID 22 (E): N 115.840 115.840 117.489 -1.649 RESID 22 (E): HA 4.656 4.656 4.457 0.199 RESID 22 (E): CA 54.156 54.156 55.480 -1.324 RESID 22 (E): CB 33.103 33.103 32.164 0.939 RESID 22 (E): H 9.370 9.370 7.807 1.563 RESID 23 (G): CA 45.829 45.829 45.175 0.654 RESID 25 (K): HA 4.285 4.285 3.813 0.472 RESID 25 (K): C 176.297 176.297 176.913 -0.616 RESID 25 (K): CA 57.916 57.916 58.899 -0.983 RESID 25 (K): CB 31.257 31.257 32.321 -1.064 RESID 26 (Y): N 119.946 119.946 115.979 3.967 RESID 26 (Y): HA 4.663 4.663 4.454 0.209 RESID 26 (Y): C 173.587 173.587 176.145 -2.558 RESID 26 (Y): CA 56.230 56.230 60.052 -3.822 RESID 26 (Y): CB 37.961 37.961 38.384 -0.423 RESID 26 (Y): H 9.450 9.450 7.811 1.639 RESID 27 (K): N 114.809 114.809 117.149 -2.340 RESID 27 (K): HA 5.106 5.106 4.603 0.503 RESID 27 (K): C 174.574 174.574 174.757 -0.183 RESID 27 (K): CA 54.987 54.987 54.977 0.010 RESID 27 (K): CB 38.777 38.777 35.827 2.950 RESID 27 (K): H 7.104 7.104 7.396 -0.292 RESID 28 (L): N 125.814 125.814 124.621 1.193 RESID 28 (L): HA 5.162 5.162 4.714 0.448 RESID 28 (L): C 175.852 175.852 175.402 0.450 RESID 28 (L): CA 52.752 52.752 53.857 -1.105 RESID 28 (L): CB 42.998 42.998 44.576 -1.578 RESID 28 (L): H 9.759 9.759 8.739 1.020 RESID 29 (S): N 120.926 120.926 119.736 1.190 RESID 29 (S): HA 4.552 4.552 4.810 -0.258 RESID 29 (S): C 174.361 174.361 174.850 -0.489 RESID 29 (S): CA 56.290 56.290 56.305 -0.015 RESID 29 (S): CB 65.304 65.304 65.016 0.288 RESID 29 (S): H 9.919 9.919 8.318 1.601 RESID 30 (K): N 120.307 120.307 126.252 -5.945 RESID 30 (K): HA 3.838 3.838 3.917 -0.079 RESID 30 (K): C 177.758 177.758 178.232 -0.474 RESID 30 (K): CA 61.317 61.317 60.639 0.678 RESID 30 (K): CB 32.135 32.135 32.353 -0.218 RESID 30 (K): H 8.874 8.874 8.924 -0.050 RESID 31 (K): N 118.292 118.292 118.378 -0.086 RESID 31 (K): HA 3.904 3.904 3.975 -0.071 RESID 31 (K): C 178.651 178.651 178.473 0.178 RESID 31 (K): CA 59.383 59.383 59.890 -0.507 RESID 31 (K): CB 33.096 33.096 31.948 1.148 RESID 31 (K): H 7.940 7.940 8.466 -0.526 RESID 32 (E): N 119.337 119.337 120.108 -0.771 RESID 32 (E): HA 3.907 3.907 4.067 -0.160 RESID 32 (E): C 178.422 178.422 179.021 -0.599 RESID 32 (E): CA 58.785 58.785 59.159 -0.374 RESID 32 (E): CB 30.997 30.997 29.482 1.515 RESID 32 (E): H 7.535 7.535 7.646 -0.111 RESID 33 (L): N 119.503 119.503 121.598 -2.095 RESID 33 (L): HA 3.910 3.910 4.072 -0.162 RESID 33 (L): C 177.573 177.573 178.302 -0.729 RESID 33 (L): CA 57.722 57.722 58.044 -0.322 RESID 33 (L): CB 41.534 41.534 42.020 -0.486 RESID 33 (L): H 9.098 9.098 8.167 0.931 RESID 34 (K): N 119.138 119.138 119.594 -0.456 RESID 34 (K): HA 3.647 3.647 3.895 -0.248 RESID 34 (K): C 177.325 177.325 178.778 -1.453 RESID 34 (K): CA 60.654 60.654 60.080 0.574 RESID 34 (K): CB 32.005 32.005 32.268 -0.263 RESID 34 (K): H 8.276 8.276 8.660 -0.384 RESID 35 (E): N 117.517 117.517 119.247 -1.730 RESID 35 (E): HA 3.963 3.963 4.114 -0.151 RESID 35 (E): C 178.742 178.742 179.196 -0.454 RESID 35 (E): CA 59.515 59.515 58.940 0.575 RESID 35 (E): CB 29.050 29.050 29.335 -0.285 RESID 35 (E): H 7.757 7.757 7.830 -0.073 RESID 36 (L): N 124.513 124.513 122.611 1.902 RESID 36 (L): HA 2.684 2.684 3.939 -1.255 RESID 36 (L): C 178.503 178.503 178.845 -0.342 RESID 36 (L): CA 59.820 59.820 57.828 1.992 RESID 36 (L): CB 41.987 41.987 42.013 -0.026 RESID 36 (L): H 8.336 8.336 8.224 0.112 RESID 37 (L): N 118.901 118.901 118.744 0.157 RESID 37 (L): HA 3.725 3.725 3.971 -0.246 RESID 37 (L): C 178.529 178.529 179.305 -0.776 RESID 37 (L): CA 58.365 58.365 58.055 0.310 RESID 37 (L): CB 41.793 41.793 40.671 1.122 RESID 37 (L): H 8.696 8.696 8.424 0.272 RESID 38 (Q): N 114.582 114.582 119.199 -4.617 RESID 38 (Q): HA 3.959 3.959 4.006 -0.047 RESID 38 (Q): C 177.534 177.534 177.975 -0.441 RESID 38 (Q): CA 58.597 58.597 59.235 -0.638 RESID 38 (Q): CB 29.202 29.202 28.827 0.375 RESID 38 (Q): H 8.535 8.535 8.463 0.072 RESID 39 (T): N 110.032 110.032 113.405 -3.373 RESID 39 (T): HA 4.241 4.241 4.349 -0.108 RESID 39 (T): C 176.324 176.324 176.234 0.090 RESID 39 (T): CA 64.792 64.792 65.689 -0.897 RESID 39 (T): CB 70.020 70.020 68.910 1.109 RESID 39 (T): H 7.874 7.874 8.179 -0.305 RESID 40 (E): N 117.312 117.312 119.014 -1.702 RESID 40 (E): HA 4.761 4.761 4.289 0.472 RESID 40 (E): C 177.746 177.746 177.147 0.599 RESID 40 (E): CA 56.382 56.382 57.445 -1.063 RESID 40 (E): CB 31.675 31.675 30.404 1.271 RESID 40 (E): H 8.453 8.453 8.177 0.276 RESID 41 (L): N 121.084 121.084 120.244 0.840 RESID 41 (L): HA 5.012 5.012 4.530 0.482 RESID 41 (L): C 176.802 176.802 178.519 -1.717 RESID 41 (L): CA 52.675 52.675 53.959 -1.284 RESID 41 (L): CB 43.709 43.709 42.958 0.751 RESID 41 (L): H 7.676 7.676 8.206 -0.530 RESID 42 (S): N 116.572 116.572 118.870 -2.298 RESID 42 (S): HA 4.042 4.042 4.117 -0.075 RESID 42 (S): CA 61.686 61.686 61.691 -0.005 RESID 42 (S): CB 62.736 62.736 62.918 -0.182 RESID 42 (S): H 8.259 8.259 8.911 -0.652 RESID 43 (G): N 111.411 111.411 109.592 1.819 RESID 43 (G): C 175.539 175.539 175.266 0.273 RESID 43 (G): CA 46.183 46.183 46.254 -0.071 RESID 43 (G): H 8.856 8.856 8.398 0.458 RESID 44 (F): N 122.411 122.411 122.033 0.378 RESID 44 (F): HA 4.346 4.346 4.067 0.279 RESID 44 (F): C 176.886 176.886 177.572 -0.686 RESID 44 (F): CA 59.861 59.861 61.369 -1.508 RESID 44 (F): CB 39.639 39.639 39.351 0.288 RESID 44 (F): H 7.966 7.966 7.799 0.167 RESID 45 (L): N 119.373 119.373 120.552 -1.179 RESID 45 (L): HA 3.911 3.911 4.128 -0.217 RESID 45 (L): C 178.141 178.141 177.489 0.652 RESID 45 (L): CA 56.394 56.394 57.628 -1.234 RESID 45 (L): CB 41.920 41.920 42.032 -0.112 RESID 45 (L): H 8.175 8.175 8.433 -0.258 RESID 46 (D): N 119.841 119.841 118.112 1.729 RESID 46 (D): HA 4.365 4.365 4.644 -0.279 RESID 46 (D): C 176.755 176.755 177.095 -0.340 RESID 46 (D): CA 55.543 55.543 54.313 1.230 RESID 46 (D): CB 40.858 40.858 40.166 0.692 RESID 46 (D): H 8.305 8.305 8.298 0.007 RESID 47 (A): N 120.823 120.823 122.903 -2.080 RESID 47 (A): HA 4.143 4.143 4.024 0.119 RESID 47 (A): C 177.771 177.771 177.188 0.583 RESID 47 (A): CA 52.886 52.886 52.264 0.622 RESID 47 (A): CB 18.707 18.707 17.747 0.960 RESID 47 (A): H 7.569 7.569 7.322 0.247 RESID 48 (Q): N 116.276 116.276 118.827 -2.551 RESID 48 (Q): HA 4.114 4.114 4.137 -0.023 RESID 48 (Q): CA 55.241 55.241 55.364 -0.123 RESID 48 (Q): CB 28.419 28.419 29.325 -0.906 RESID 48 (Q): H 7.630 7.630 7.724 -0.094 RESID 49 (K): HA 4.110 4.110 3.929 0.181 RESID 49 (K): C 176.043 176.043 177.983 -1.940 RESID 49 (K): CA 56.708 56.708 59.024 -2.316 RESID 49 (K): CB 32.161 32.161 31.766 0.395 RESID 50 (D): N 118.661 118.661 120.301 -1.640 RESID 50 (D): HA 4.612 4.612 4.412 0.200 RESID 50 (D): C 176.379 176.379 178.165 -1.786 RESID 50 (D): CA 53.995 53.995 56.701 -2.706 RESID 50 (D): CB 41.931 41.931 40.067 1.864 RESID 50 (D): H 8.000 8.000 8.307 -0.307 RESID 51 (V): N 121.056 121.056 116.447 4.609 RESID 51 (V): HA 3.958 3.958 3.762 0.196 RESID 51 (V): C 176.124 176.124 177.678 -1.554 RESID 51 (V): CA 63.570 63.570 65.091 -1.520 RESID 51 (V): CB 32.255 32.255 30.329 1.926 RESID 51 (V): H 8.241 8.241 8.319 -0.078 RESID 52 (D): N 121.216 121.216 123.226 -2.010 RESID 52 (D): HA 4.754 4.754 4.321 0.433 RESID 52 (D): C 176.362 176.362 178.426 -2.064 RESID 52 (D): CA 53.842 53.842 57.448 -3.606 RESID 52 (D): CB 40.388 40.388 39.771 0.617 RESID 52 (D): H 8.436 8.436 8.429 0.007 RESID 53 (A): N 123.401 123.401 122.311 1.090 RESID 53 (A): HA 3.924 3.924 4.086 -0.162 RESID 53 (A): C 179.199 179.199 179.439 -0.240 RESID 53 (A): CA 55.207 55.207 54.728 0.479 RESID 53 (A): CB 19.297 19.297 18.353 0.944 RESID 53 (A): H 7.781 7.781 8.047 -0.266 RESID 54 (V): N 116.110 116.110 119.278 -3.168 RESID 54 (V): HA 3.449 3.449 3.586 -0.137 RESID 54 (V): C 176.334 176.334 177.009 -0.675 RESID 54 (V): CA 66.250 66.250 66.516 -0.266 RESID 54 (V): CB 30.937 30.937 31.921 -0.984 RESID 54 (V): H 8.306 8.306 7.948 0.358 RESID 55 (D): N 120.466 120.466 118.583 1.883 RESID 55 (D): HA 4.153 4.153 4.351 -0.198 RESID 55 (D): C 178.319 178.319 178.534 -0.215 RESID 55 (D): CA 57.583 57.583 57.221 0.362 RESID 55 (D): CB 40.838 40.838 40.606 0.232 RESID 55 (D): H 7.689 7.689 8.156 -0.467 RESID 56 (K): N 119.074 119.074 118.764 0.310 RESID 56 (K): HA 3.966 3.966 4.077 -0.111 RESID 56 (K): C 178.703 178.703 179.152 -0.449 RESID 56 (K): CA 58.769 58.769 58.975 -0.206 RESID 56 (K): CB 32.441 32.441 32.487 -0.046 RESID 56 (K): H 7.645 7.645 7.711 -0.066 RESID 57 (V): N 119.756 119.756 118.383 1.373 RESID 57 (V): HA 3.719 3.719 3.826 -0.107 RESID 57 (V): C 177.546 177.546 177.542 0.004 RESID 57 (V): CA 65.891 65.891 65.395 0.496 RESID 57 (V): CB 31.639 31.639 31.187 0.452 RESID 57 (V): H 7.933 7.933 8.065 -0.132 RESID 58 (M): N 118.541 118.541 119.299 -0.758 RESID 58 (M): HA 3.928 3.928 4.093 -0.165 RESID 58 (M): C 176.937 176.937 178.330 -1.393 RESID 58 (M): CA 58.527 58.527 58.068 0.459 RESID 58 (M): CB 31.330 31.330 30.584 0.746 RESID 58 (M): H 8.443 8.443 7.934 0.509 RESID 59 (K): N 116.084 116.084 119.164 -3.080 RESID 59 (K): HA 3.915 3.915 4.041 -0.126 RESID 59 (K): C 178.797 178.797 178.307 0.490 RESID 59 (K): CA 58.934 58.934 58.840 0.094 RESID 59 (K): CB 32.476 32.476 32.020 0.456 RESID 59 (K): H 7.639 7.639 7.837 -0.198 RESID 60 (E): N 117.190 117.190 117.474 -0.284 RESID 60 (E): HA 4.029 4.029 4.119 -0.090 RESID 60 (E): C 178.130 178.130 178.230 -0.100 RESID 60 (E): CA 58.244 58.244 58.603 -0.359 RESID 60 (E): CB 29.912 29.912 29.753 0.159 RESID 60 (E): H 7.615 7.615 7.592 0.023 RESID 61 (L): N 116.051 116.051 117.858 -1.807 RESID 61 (L): HA 4.348 4.348 4.133 0.215 RESID 61 (L): C 178.840 178.840 177.491 1.349 RESID 61 (L): CA 55.238 55.238 56.950 -1.712 RESID 61 (L): CB 44.032 44.032 42.493 1.539 RESID 61 (L): H 8.051 8.051 7.517 0.534 RESID 62 (D): N 116.893 116.893 117.914 -1.021 RESID 62 (D): HA 4.687 4.687 4.620 0.067 RESID 62 (D): C 176.520 176.520 176.350 0.170 RESID 62 (D): CA 53.378 53.378 53.407 -0.029 RESID 62 (D): CB 38.836 38.836 41.713 -2.877 RESID 62 (D): H 8.037 8.037 7.970 0.067 RESID 63 (E): N 129.208 129.208 124.606 4.602 RESID 63 (E): HA 4.035 4.035 3.978 0.057 RESID 63 (E): C 177.453 177.453 177.999 -0.546 RESID 63 (E): CA 58.563 58.563 58.382 0.181 RESID 63 (E): CB 30.373 30.373 29.893 0.480 RESID 63 (E): H 8.367 8.367 8.600 -0.233 RESID 64 (N): N 112.618 112.618 116.081 -3.463 RESID 64 (N): HA 4.728 4.728 4.491 0.237 RESID 64 (N): C 176.408 176.408 175.933 0.475 RESID 64 (N): CA 51.871 51.871 54.442 -2.571 RESID 64 (N): CB 37.189 37.189 38.722 -1.533 RESID 64 (N): H 8.003 8.003 8.505 -0.502 RESID 65 (G): N 109.111 109.111 106.382 2.729 RESID 65 (G): C 174.875 174.875 174.591 0.284 RESID 65 (G): CA 47.387 47.387 45.562 1.825 RESID 65 (G): H 7.559 7.559 8.042 -0.483 RESID 66 (D): N 119.196 119.196 119.444 -0.248 RESID 66 (D): HA 4.530 4.530 4.598 -0.068 RESID 66 (D): C 177.275 177.275 177.813 -0.538 RESID 66 (D): CA 53.200 53.200 53.515 -0.315 RESID 66 (D): CB 40.371 40.371 40.041 0.330 RESID 66 (D): H 8.130 8.130 7.765 0.365 RESID 67 (G): N 113.254 113.254 107.492 5.762 RESID 67 (G): C 172.520 172.520 174.097 -1.577 RESID 67 (G): CA 45.550 45.550 45.656 -0.105 RESID 67 (G): H 10.301 10.301 8.505 1.796 RESID 68 (E): N 117.002 117.002 120.693 -3.691 RESID 68 (E): HA 4.805 4.805 4.581 0.224 RESID 68 (E): C 175.151 175.151 175.032 0.119 RESID 68 (E): CA 54.428 54.428 55.035 -0.607 RESID 68 (E): CB 36.146 36.146 31.882 4.264 RESID 68 (E): H 7.739 7.739 8.596 -0.857 RESID 69 (V): N 125.146 125.146 120.013 5.133 RESID 69 (V): HA 5.235 5.235 4.839 0.396 RESID 69 (V): C 175.901 175.901 174.595 1.306 RESID 69 (V): CA 61.072 61.072 59.228 1.844 RESID 69 (V): H 9.408 9.408 8.317 1.091 RESID 70 (D): N 129.208 129.208 122.728 6.480 RESID 70 (D): HA 5.146 5.146 5.095 0.051 RESID 70 (D): C 174.952 174.952 176.818 -1.866 RESID 70 (D): CA 52.410 52.410 53.145 -0.735 RESID 70 (D): CB 41.555 41.555 43.933 -2.378 RESID 70 (D): H 9.119 9.119 8.538 0.581 RESID 71 (F): N 118.382 118.382 122.541 -4.159 RESID 71 (F): HA 2.903 2.903 3.798 -0.895 RESID 71 (F): C 176.522 176.522 177.108 -0.586 RESID 71 (F): CA 63.578 63.578 62.810 0.768 RESID 71 (F): CB 39.374 39.374 39.513 -0.139 RESID 71 (F): H 8.963 8.963 9.092 -0.129 RESID 72 (Q): N 116.673 116.673 117.938 -1.265 RESID 72 (Q): HA 3.692 3.692 3.970 -0.278 RESID 72 (Q): C 178.083 178.083 178.273 -0.190 RESID 72 (Q): CA 59.574 59.574 59.738 -0.164 RESID 72 (Q): CB 28.265 28.265 28.098 0.167 RESID 72 (Q): H 8.037 8.037 8.905 -0.869 RESID 73 (E): N 120.169 120.169 119.583 0.586 RESID 73 (E): HA 4.093 4.093 4.005 0.088 RESID 73 (E): C 178.561 178.561 178.790 -0.229 RESID 73 (E): CA 58.482 58.482 59.096 -0.614 RESID 73 (E): CB 30.260 30.260 29.597 0.663 RESID 73 (E): H 8.309 8.309 7.650 0.659 RESID 74 (Y): N 121.466 121.466 122.024 -0.558 RESID 74 (Y): HA 4.101 4.101 4.018 0.083 RESID 74 (Y): C 176.482 176.482 177.321 -0.839 RESID 74 (Y): CA 59.609 59.609 61.662 -2.053 RESID 74 (Y): CB 37.748 37.748 38.483 -0.735 RESID 74 (Y): H 8.343 8.343 8.538 -0.195 RESID 75 (V): N 120.342 120.342 118.471 1.871 RESID 75 (V): HA 2.901 2.901 3.369 -0.468 RESID 75 (V): C 176.555 176.555 177.510 -0.955 RESID 75 (V): CA 66.186 66.186 65.927 0.258 RESID 75 (V): CB 30.737 30.737 31.564 -0.827 RESID 75 (V): H 8.091 8.091 8.054 0.037 RESID 76 (V): N 120.251 120.251 117.483 2.768 RESID 76 (V): HA 3.426 3.426 3.722 -0.296 RESID 76 (V): C 178.699 178.699 177.355 1.344 RESID 76 (V): CA 66.793 66.793 65.204 1.589 RESID 76 (V): CB 31.213 31.213 30.584 0.629 RESID 76 (V): H 7.112 7.112 7.260 -0.148 RESID 77 (L): N 120.890 120.890 121.456 -0.566 RESID 77 (L): HA 4.025 4.025 3.946 0.079 RESID 77 (L): C 177.341 177.341 178.778 -1.437 RESID 77 (L): CA 57.770 57.770 57.871 -0.101 RESID 77 (L): CB 40.531 40.531 41.784 -1.253 RESID 77 (L): H 6.855 6.855 7.813 -0.958 RESID 78 (V): N 116.928 116.928 115.285 1.643 RESID 78 (V): HA 3.133 3.133 3.600 -0.467 RESID 78 (V): C 179.122 179.122 177.457 1.665 RESID 78 (V): CA 66.706 66.706 65.236 1.470 RESID 78 (V): CB 31.498 31.498 30.239 1.259 RESID 78 (V): H 7.537 7.537 7.922 -0.385 RESID 79 (A): N 124.419 124.419 123.732 0.687 RESID 79 (A): HA 3.675 3.675 3.968 -0.293 RESID 79 (A): C 178.181 178.181 179.121 -0.940 RESID 79 (A): CA 55.995 55.995 54.843 1.152 RESID 79 (A): CB 17.776 17.776 18.073 -0.297 RESID 79 (A): H 8.957 8.957 7.459 1.498 RESID 80 (A): N 120.115 120.115 120.997 -0.882 RESID 80 (A): HA 4.043 4.043 4.035 0.008 RESID 80 (A): C 181.807 181.807 179.734 2.073 RESID 80 (A): CA 55.227 55.227 54.812 0.415 RESID 80 (A): CB 17.980 17.980 18.232 -0.252 RESID 80 (A): H 7.741 7.741 7.734 0.007 RESID 81 (L): N 119.224 119.224 117.585 1.639 RESID 81 (L): HA 4.027 4.027 3.939 0.088 RESID 81 (L): C 179.136 179.136 179.670 -0.534 RESID 81 (L): CA 57.433 57.433 57.235 0.198 RESID 81 (L): CB 41.522 41.522 41.508 0.014 RESID 81 (L): H 8.560 8.560 7.548 1.012 RESID 82 (T): N 120.053 120.053 115.576 4.477 RESID 82 (T): HA 3.872 3.872 3.953 -0.081 RESID 82 (T): C 176.529 176.529 176.093 0.436 RESID 82 (T): CA 68.249 68.249 66.376 1.873 RESID 82 (T): CB 67.693 67.693 68.061 -0.368 RESID 82 (T): H 8.469 8.469 8.199 0.270 RESID 83 (V): N 122.690 122.690 119.665 3.025 RESID 83 (V): HA 3.705 3.705 3.724 -0.019 RESID 83 (V): C 177.733 177.733 177.173 0.560 RESID 83 (V): CA 67.323 67.323 66.034 1.290 RESID 83 (V): CB 31.789 31.789 31.331 0.458 RESID 83 (V): H 8.166 8.166 7.302 0.864 RESID 84 (A): N 121.367 121.367 121.635 -0.268 RESID 84 (A): HA 4.136 4.136 4.086 0.050 RESID 84 (A): C 180.067 180.067 179.300 0.767 RESID 84 (A): CA 55.212 55.212 54.834 0.378 RESID 84 (A): CB 17.784 17.784 18.367 -0.583 RESID 84 (A): H 7.801 7.801 7.825 -0.024 RESID 85 (M): N 119.810 119.810 117.775 2.035 RESID 85 (M): HA 4.014 4.014 4.171 -0.157 RESID 85 (M): C 177.664 177.664 177.289 0.375 RESID 85 (M): CA 58.977 58.977 59.293 -0.316 RESID 85 (M): CB 33.632 33.632 32.429 1.203 RESID 85 (M): H 8.339 8.339 7.853 0.486 RESID 86 (N): N 119.167 119.167 118.533 0.634 RESID 86 (N): HA 4.184 4.184 4.536 -0.352 RESID 86 (N): C 176.387 176.387 177.303 -0.916 RESID 86 (N): CA 57.472 57.472 56.661 0.811 RESID 86 (N): CB 39.739 39.739 36.859 2.880 RESID 86 (N): H 8.371 8.371 8.169 0.202 RESID 87 (N): N 116.751 116.751 119.283 -2.532 RESID 87 (N): HA 4.402 4.402 4.567 -0.165 RESID 87 (N): C 176.573 176.573 177.741 -1.168 RESID 87 (N): CA 55.092 55.092 55.655 -0.563 RESID 87 (N): CB 37.756 37.756 37.920 -0.164 RESID 87 (N): H 8.117 8.117 7.555 0.562 RESID 88 (F): N 119.016 119.016 121.642 -2.626 RESID 88 (F): HA 4.287 4.287 4.218 0.069 RESID 88 (F): C 176.952 176.952 177.832 -0.880 RESID 88 (F): CA 59.797 59.797 61.313 -1.516 RESID 88 (F): CB 38.996 38.996 39.297 -0.301 RESID 88 (F): H 7.894 7.894 8.352 -0.458 RESID 89 (F): N 117.551 117.551 120.493 -2.942 RESID 89 (F): HA 4.202 4.202 4.123 0.079 RESID 89 (F): C 176.774 176.774 177.393 -0.619 RESID 89 (F): CA 59.363 59.363 61.900 -2.537 RESID 89 (F): CB 39.596 39.596 39.274 0.322 RESID 89 (F): H 7.992 7.992 8.822 -0.830 RESID 90 (W): N 118.708 118.708 119.673 -0.965 RESID 90 (W): HA 4.508 4.508 4.262 0.246 RESID 90 (W): C 176.595 176.595 176.885 -0.290 RESID 90 (W): CA 57.796 57.796 60.672 -2.876 RESID 90 (W): CB 29.647 29.647 29.311 0.336 RESID 90 (W): H 7.940 7.940 7.625 0.315 RESID 91 (E): N 120.380 120.380 115.547 4.833 RESID 91 (E): HA 4.160 4.160 3.866 0.294 RESID 91 (E): CA 57.098 57.098 57.828 -0.730 RESID 91 (E): CB 29.881 29.881 29.312 0.569 RESID 91 (E): H 7.866 7.866 7.538 0.328 RESID 92 (N): HA 4.664 4.664 4.548 0.116 RESID 92 (N): C 173.973 173.973 173.935 0.038 RESID 92 (N): CA 53.122 53.122 52.247 0.875 RESID 92 (N): CB 39.144 39.144 39.296 -0.152 N HA C CA CB H RESID 3 (E): 0.796 0.003 0.265 0.774 0.155 0.550 RESID 4 (L): -0.057 -0.018 -0.752 -0.146 1.710 0.671 RESID 5 (E): -0.624 -0.014 -0.043 0.185 0.057 -0.226 RESID 6 (T): -0.030 -0.026 -0.169 -0.008 -0.102 0.249 RESID 7 (A): 1.895 0.017 ----- 1.039 -0.254 -0.098 RESID 8 (M): -1.040 -0.274 ----- 2.048 1.592 -0.042 RESID 9 (E): -0.307 -0.100 0.535 0.488 0.438 0.171 RESID 10 (T): 0.906 0.012 -0.706 0.590 0.216 0.782 RESID 11 (L): -1.076 -0.241 1.945 1.024 0.328 0.292 RESID 12 (I): 0.442 0.101 -0.442 0.331 2.039 0.271 RESID 13 (N): 2.769 0.059 1.196 -0.573 -1.015 1.064 RESID 14 (V): 2.778 -0.307 -1.168 0.731 0.968 1.238 RESID 15 (F): -6.267 -0.590 0.229 0.116 0.236 -1.787 RESID 16 (H): -4.804 0.678 0.055 -1.497 -1.441 -1.220 RESID 17 (A): 2.243 0.266 -0.668 -1.011 -0.205 -0.132 RESID 18 (H): -3.876 0.215 -2.460 -2.754 3.164 -1.465 RESID 19 (S): -1.195 -0.693 0.424 0.398 -1.288 0.530 RESID 20 (G): 2.541 ----- -1.806 -0.744 ----- -0.011 RESID 21 (K): 0.897 -0.101 -0.232 0.989 -0.293 -0.457 RESID 22 (E): -1.649 0.199 ----- -1.324 0.939 1.563 RESID 23 (G): ----- ----- ----- 0.654 ----- ----- RESID 25 (K): ----- 0.472 -0.616 -0.983 -1.064 ----- RESID 26 (Y): 3.967 0.209 -2.558 -3.822 -0.423 1.639 RESID 27 (K): -2.340 0.503 -0.183 0.010 2.950 -0.292 RESID 28 (L): 1.193 0.448 0.450 -1.105 -1.578 1.020 RESID 29 (S): 1.190 -0.258 -0.489 -0.015 0.288 1.601 RESID 30 (K): -5.945 -0.079 -0.474 0.678 -0.218 -0.050 RESID 31 (K): -0.086 -0.071 0.178 -0.507 1.148 -0.526 RESID 32 (E): -0.771 -0.160 -0.599 -0.374 1.515 -0.111 RESID 33 (L): -2.095 -0.162 -0.729 -0.322 -0.486 0.931 RESID 34 (K): -0.456 -0.248 -1.453 0.574 -0.263 -0.384 RESID 35 (E): -1.730 -0.151 -0.454 0.575 -0.285 -0.073 RESID 36 (L): 1.902 -1.255 -0.342 1.992 -0.026 0.112 RESID 37 (L): 0.157 -0.246 -0.776 0.310 1.122 0.272 RESID 38 (Q): -4.617 -0.047 -0.441 -0.638 0.375 0.072 RESID 39 (T): -3.373 -0.108 0.090 -0.897 1.109 -0.305 RESID 40 (E): -1.702 0.472 0.599 -1.063 1.271 0.276 RESID 41 (L): 0.840 0.482 -1.717 -1.284 0.751 -0.530 RESID 42 (S): -2.298 -0.075 ----- -0.005 -0.182 -0.652 RESID 43 (G): 1.819 ----- 0.273 -0.071 ----- 0.458 RESID 44 (F): 0.378 0.279 -0.686 -1.508 0.288 0.167 RESID 45 (L): -1.179 -0.217 0.652 -1.234 -0.112 -0.258 RESID 46 (D): 1.729 -0.279 -0.340 1.230 0.692 0.007 RESID 47 (A): -2.080 0.119 0.583 0.622 0.960 0.247 RESID 48 (Q): -2.551 -0.023 ----- -0.123 -0.906 -0.094 RESID 49 (K): ----- 0.181 -1.940 -2.316 0.395 ----- RESID 50 (D): -1.640 0.200 -1.786 -2.706 1.864 -0.307 RESID 51 (V): 4.609 0.196 -1.554 -1.520 1.926 -0.078 RESID 52 (D): -2.010 0.433 -2.064 -3.606 0.617 0.007 RESID 53 (A): 1.090 -0.162 -0.240 0.479 0.944 -0.266 RESID 54 (V): -3.168 -0.137 -0.675 -0.266 -0.984 0.358 RESID 55 (D): 1.883 -0.198 -0.215 0.362 0.232 -0.467 RESID 56 (K): 0.310 -0.111 -0.449 -0.206 -0.046 -0.066 RESID 57 (V): 1.373 -0.107 0.004 0.496 0.452 -0.132 RESID 58 (M): -0.758 -0.165 -1.393 0.459 0.746 0.509 RESID 59 (K): -3.080 -0.126 0.490 0.094 0.456 -0.198 RESID 60 (E): -0.284 -0.090 -0.100 -0.359 0.159 0.023 RESID 61 (L): -1.807 0.215 1.349 -1.712 1.539 0.534 RESID 62 (D): -1.021 0.067 0.170 -0.029 -2.877 0.067 RESID 63 (E): 4.602 0.057 -0.546 0.181 0.480 -0.233 RESID 64 (N): -3.463 0.237 0.475 -2.571 -1.533 -0.502 RESID 65 (G): 2.729 ----- 0.284 1.825 ----- -0.483 RESID 66 (D): -0.248 -0.068 -0.538 -0.315 0.330 0.365 RESID 67 (G): 5.762 ----- -1.577 -0.105 ----- 1.796 RESID 68 (E): -3.691 0.224 0.119 -0.607 4.264 -0.857 RESID 69 (V): 5.133 0.396 1.306 1.844 ----- 1.091 RESID 70 (D): 6.480 0.051 -1.866 -0.735 -2.378 0.581 RESID 71 (F): -4.159 -0.895 -0.586 0.768 -0.139 -0.129 RESID 72 (Q): -1.265 -0.278 -0.190 -0.164 0.167 -0.869 RESID 73 (E): 0.586 0.088 -0.229 -0.614 0.663 0.659 RESID 74 (Y): -0.558 0.083 -0.839 -2.053 -0.735 -0.195 RESID 75 (V): 1.871 -0.468 -0.955 0.258 -0.827 0.037 RESID 76 (V): 2.768 -0.296 1.344 1.589 0.629 -0.148 RESID 77 (L): -0.566 0.079 -1.437 -0.101 -1.253 -0.958 RESID 78 (V): 1.643 -0.467 1.665 1.470 1.259 -0.385 RESID 79 (A): 0.687 -0.293 -0.940 1.152 -0.297 1.498 RESID 80 (A): -0.882 0.008 2.073 0.415 -0.252 0.007 RESID 81 (L): 1.639 0.088 -0.534 0.198 0.014 1.012 RESID 82 (T): 4.477 -0.081 0.436 1.873 -0.368 0.270 RESID 83 (V): 3.025 -0.019 0.560 1.290 0.458 0.864 RESID 84 (A): -0.268 0.050 0.767 0.378 -0.583 -0.024 RESID 85 (M): 2.035 -0.157 0.375 -0.316 1.203 0.486 RESID 86 (N): 0.634 -0.352 -0.916 0.811 2.880 0.202 RESID 87 (N): -2.532 -0.165 -1.168 -0.563 -0.164 0.562 RESID 88 (F): -2.626 0.069 -0.880 -1.516 -0.301 -0.458 RESID 89 (F): -2.942 0.079 -0.619 -2.537 0.322 -0.830 RESID 90 (W): -0.965 0.246 -0.290 -2.876 0.336 0.315 RESID 91 (E): 4.833 0.294 ----- -0.730 0.569 0.328 RESID 92 (N): ----- 0.116 0.038 0.875 -0.152 ----- DATA CS_STAT_INFO N RMS: 2.615 ppm Count: 85 Average Difference: 0.041 +/- 2.631 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 95 Average Difference: -0.004 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.986 ppm Count: 83 Average Difference: 0.315 +/- 0.940 ppm DATA CS_STAT_INFO CA RMS: 1.239 ppm Count: 90 Average Difference: 0.204 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 1.175 ppm Count: 84 Average Difference: -0.300 +/- 1.143 ppm DATA CS_STAT_INFO HN RMS: 0.673 ppm Count: 85 Average Difference: -0.111 +/- 0.668 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.730 4.730 4.520 0.210 RESID 2 (S): C 175.229 175.229 175.685 -0.456 RESID 2 (S): CA 57.378 57.378 58.096 -0.718 RESID 2 (S): CB 65.034 65.034 65.137 -0.103 RESID 3 (E): N 123.610 123.610 121.941 1.669 RESID 3 (E): HA 4.117 4.117 4.107 0.010 RESID 3 (E): C 179.399 179.399 178.934 0.465 RESID 3 (E): CA 60.354 60.354 59.710 0.644 RESID 3 (E): CB 29.500 29.500 29.197 0.303 RESID 3 (E): H 9.471 9.471 9.028 0.443 RESID 4 (L): N 119.878 119.878 120.752 -0.874 RESID 4 (L): HA 4.086 4.086 4.077 0.009 RESID 4 (L): C 178.328 178.328 178.389 -0.061 RESID 4 (L): CA 58.080 58.080 57.812 0.269 RESID 4 (L): CB 42.693 42.693 41.770 0.923 RESID 4 (L): H 8.801 8.801 7.946 0.855 RESID 5 (E): N 118.960 118.960 118.917 0.043 RESID 5 (E): HA 3.996 3.996 3.970 0.026 RESID 5 (E): C 179.039 179.039 178.655 0.384 RESID 5 (E): CA 60.008 60.008 59.642 0.366 RESID 5 (E): CB 29.486 29.486 29.642 -0.156 RESID 5 (E): H 8.285 8.285 7.876 0.409 RESID 6 (T): N 116.120 116.120 116.269 -0.149 RESID 6 (T): HA 3.998 3.998 4.044 -0.046 RESID 6 (T): C 176.342 176.342 176.630 -0.288 RESID 6 (T): CA 66.497 66.497 66.932 -0.435 RESID 6 (T): CB 68.598 68.598 68.636 -0.038 RESID 6 (T): H 8.361 8.361 8.248 0.113 RESID 7 (A): N 126.233 126.233 124.781 1.452 RESID 7 (A): HA 4.199 4.199 4.177 0.022 RESID 7 (A): CA 55.685 55.685 54.886 0.799 RESID 7 (A): CB 18.083 18.083 18.268 -0.185 RESID 7 (A): H 8.093 8.093 8.263 -0.170 RESID 8 (M): N 117.521 117.521 118.522 -1.001 RESID 8 (M): HA 3.819 3.819 4.128 -0.309 RESID 8 (M): CA 60.880 60.880 58.769 2.111 RESID 8 (M): CB 34.270 34.270 32.752 1.518 RESID 8 (M): H 8.260 8.260 8.244 0.016 RESID 9 (E): N 117.889 117.889 119.087 -1.198 RESID 9 (E): HA 3.911 3.911 3.997 -0.086 RESID 9 (E): C 178.952 178.952 178.744 0.208 RESID 9 (E): CA 59.875 59.875 59.476 0.399 RESID 9 (E): CB 29.650 29.650 29.294 0.356 RESID 9 (E): H 8.277 8.277 8.529 -0.252 RESID 10 (T): N 118.101 118.101 116.354 1.747 RESID 10 (T): HA 4.074 4.074 4.115 -0.041 RESID 10 (T): C 175.547 175.547 176.499 -0.952 RESID 10 (T): CA 67.390 67.390 67.030 0.360 RESID 10 (T): CB 68.717 68.717 68.651 0.066 RESID 10 (T): H 8.386 8.386 7.523 0.863 RESID 11 (L): N 119.752 119.752 120.791 -1.039 RESID 11 (L): HA 3.942 3.942 4.225 -0.283 RESID 11 (L): C 180.890 180.890 179.320 1.570 RESID 11 (L): CA 59.187 59.187 58.256 0.931 RESID 11 (L): CB 41.810 41.810 41.320 0.490 RESID 11 (L): H 8.133 8.133 7.930 0.203 RESID 12 (I): N 119.545 119.545 119.745 -0.200 RESID 12 (I): HA 3.930 3.930 3.879 0.051 RESID 12 (I): C 177.898 177.898 178.158 -0.260 RESID 12 (I): CA 65.627 65.627 65.530 0.097 RESID 12 (I): CB 39.408 39.408 37.536 1.872 RESID 12 (I): H 7.707 7.707 7.575 0.132 RESID 13 (N): N 121.759 121.759 118.494 3.265 RESID 13 (N): HA 4.556 4.556 4.475 0.081 RESID 13 (N): C 178.891 178.891 177.952 0.939 RESID 13 (N): CA 56.390 56.390 56.804 -0.414 RESID 13 (N): CB 37.952 37.952 38.613 -0.661 RESID 13 (N): H 9.099 9.099 8.253 0.846 RESID 14 (V): N 120.595 120.595 117.720 2.875 RESID 14 (V): HA 3.815 3.815 3.884 -0.069 RESID 14 (V): C 177.122 177.122 177.129 -0.007 RESID 14 (V): CA 66.438 66.438 66.080 0.358 RESID 14 (V): CB 31.745 31.745 31.238 0.507 RESID 14 (V): H 8.982 8.982 8.198 0.784 RESID 15 (F): N 117.585 117.585 122.415 -4.830 RESID 15 (F): HA 3.464 3.464 3.891 -0.427 RESID 15 (F): C 177.288 177.288 177.097 0.191 RESID 15 (F): CA 62.665 62.665 62.387 0.278 RESID 15 (F): CB 39.294 39.294 39.160 0.133 RESID 15 (F): H 6.989 6.989 8.539 -1.550 RESID 16 (H): N 114.928 114.928 120.541 -5.613 RESID 16 (H): HA 4.792 4.792 4.256 0.536 RESID 16 (H): C 177.242 177.242 177.404 -0.162 RESID 16 (H): CA 58.296 58.296 60.234 -1.938 RESID 16 (H): CB 28.385 28.385 30.430 -2.045 RESID 16 (H): H 7.815 7.815 9.009 -1.194 RESID 17 (A): N 123.335 123.335 121.037 2.298 RESID 17 (A): HA 4.029 4.029 3.951 0.078 RESID 17 (A): C 178.803 178.803 179.421 -0.618 RESID 17 (A): CA 54.061 54.061 55.155 -1.094 RESID 17 (A): CB 17.780 17.780 18.015 -0.235 RESID 17 (A): H 8.109 8.109 8.252 -0.143 RESID 18 (H): N 113.591 113.591 118.054 -4.463 RESID 18 (H): HA 4.378 4.378 4.146 0.232 RESID 18 (H): C 175.536 175.536 177.261 -1.725 RESID 18 (H): CA 57.392 57.392 59.255 -1.863 RESID 18 (H): CB 32.540 32.540 29.825 2.715 RESID 18 (H): H 7.049 7.049 8.413 -1.364 RESID 19 (S): N 113.634 113.634 114.665 -1.031 RESID 19 (S): HA 3.656 3.656 4.195 -0.539 RESID 19 (S): C 176.740 176.740 177.185 -0.445 RESID 19 (S): CA 61.272 61.272 60.778 0.494 RESID 19 (S): CB 61.235 61.235 62.705 -1.470 RESID 19 (S): H 8.465 8.465 8.007 0.458 RESID 20 (G): N 111.629 111.629 109.983 1.646 RESID 20 (G): C 173.486 173.486 175.294 -1.808 RESID 20 (G): CA 45.321 45.321 45.967 -0.646 RESID 20 (G): H 7.756 7.756 7.904 -0.148 RESID 21 (K): N 122.117 122.117 120.712 1.405 RESID 21 (K): HA 3.908 3.908 3.958 -0.050 RESID 21 (K): C 177.124 177.124 177.090 0.034 RESID 21 (K): CA 59.398 59.398 58.310 1.088 RESID 21 (K): CB 32.631 32.631 32.754 -0.123 RESID 21 (K): H 7.206 7.206 7.578 -0.372 RESID 22 (E): N 115.840 115.840 117.815 -1.975 RESID 22 (E): HA 4.656 4.656 4.368 0.288 RESID 22 (E): CA 54.156 54.156 55.231 -1.075 RESID 22 (E): CB 33.103 33.103 32.646 0.457 RESID 22 (E): H 9.370 9.370 7.194 2.176 RESID 23 (G): CA 45.829 45.829 44.721 1.108 RESID 25 (K): HA 4.285 4.285 3.975 0.310 RESID 25 (K): C 176.297 176.297 178.880 -2.583 RESID 25 (K): CA 57.916 57.916 59.267 -1.351 RESID 25 (K): CB 31.257 31.257 32.350 -1.093 RESID 26 (Y): N 119.946 119.946 116.189 3.757 RESID 26 (Y): HA 4.663 4.663 4.278 0.385 RESID 26 (Y): C 173.587 173.587 176.584 -2.997 RESID 26 (Y): CA 56.230 56.230 59.985 -3.755 RESID 26 (Y): CB 37.961 37.961 38.260 -0.299 RESID 26 (Y): H 9.450 9.450 7.991 1.459 RESID 27 (K): N 114.809 114.809 117.531 -2.722 RESID 27 (K): HA 5.106 5.106 4.589 0.517 RESID 27 (K): C 174.574 174.574 174.921 -0.347 RESID 27 (K): CA 54.987 54.987 55.236 -0.249 RESID 27 (K): CB 38.777 38.777 35.015 3.762 RESID 27 (K): H 7.104 7.104 7.405 -0.301 RESID 28 (L): N 125.814 125.814 124.731 1.083 RESID 28 (L): HA 5.162 5.162 4.730 0.432 RESID 28 (L): C 175.852 175.852 175.559 0.293 RESID 28 (L): CA 52.752 52.752 53.771 -1.019 RESID 28 (L): CB 42.998 42.998 44.768 -1.770 RESID 28 (L): H 9.759 9.759 8.765 0.994 RESID 29 (S): N 120.926 120.926 119.849 1.077 RESID 29 (S): HA 4.552 4.552 4.807 -0.255 RESID 29 (S): C 174.361 174.361 174.771 -0.410 RESID 29 (S): CA 56.290 56.290 57.261 -0.971 RESID 29 (S): CB 65.304 65.304 65.306 -0.002 RESID 29 (S): H 9.919 9.919 8.227 1.692 RESID 30 (K): N 120.307 120.307 125.361 -5.054 RESID 30 (K): HA 3.838 3.838 3.958 -0.120 RESID 30 (K): C 177.758 177.758 178.341 -0.583 RESID 30 (K): CA 61.317 61.317 60.988 0.329 RESID 30 (K): CB 32.135 32.135 32.395 -0.260 RESID 30 (K): H 8.874 8.874 9.101 -0.227 RESID 31 (K): N 118.292 118.292 118.467 -0.175 RESID 31 (K): HA 3.904 3.904 4.052 -0.148 RESID 31 (K): C 178.651 178.651 178.838 -0.187 RESID 31 (K): CA 59.383 59.383 59.419 -0.036 RESID 31 (K): CB 33.096 33.096 31.870 1.226 RESID 31 (K): H 7.940 7.940 8.577 -0.637 RESID 32 (E): N 119.337 119.337 119.782 -0.445 RESID 32 (E): HA 3.907 3.907 4.221 -0.314 RESID 32 (E): C 178.422 178.422 179.283 -0.861 RESID 32 (E): CA 58.785 58.785 59.206 -0.421 RESID 32 (E): CB 30.997 30.997 29.627 1.370 RESID 32 (E): H 7.535 7.535 7.656 -0.121 RESID 33 (L): N 119.503 119.503 122.304 -2.801 RESID 33 (L): HA 3.910 3.910 4.051 -0.141 RESID 33 (L): C 177.573 177.573 178.176 -0.603 RESID 33 (L): CA 57.722 57.722 58.425 -0.703 RESID 33 (L): CB 41.534 41.534 41.971 -0.437 RESID 33 (L): H 9.098 9.098 8.383 0.715 RESID 34 (K): N 119.138 119.138 119.282 -0.144 RESID 34 (K): HA 3.647 3.647 3.876 -0.229 RESID 34 (K): C 177.325 177.325 178.559 -1.234 RESID 34 (K): CA 60.654 60.654 60.305 0.349 RESID 34 (K): CB 32.005 32.005 32.284 -0.279 RESID 34 (K): H 8.276 8.276 8.598 -0.322 RESID 35 (E): N 117.517 117.517 119.733 -2.216 RESID 35 (E): HA 3.963 3.963 4.047 -0.084 RESID 35 (E): C 178.742 178.742 178.934 -0.192 RESID 35 (E): CA 59.515 59.515 59.020 0.495 RESID 35 (E): CB 29.050 29.050 29.291 -0.241 RESID 35 (E): H 7.757 7.757 7.705 0.052 RESID 36 (L): N 124.513 124.513 121.094 3.419 RESID 36 (L): HA 2.684 2.684 3.776 -1.092 RESID 36 (L): C 178.503 178.503 178.409 0.094 RESID 36 (L): CA 59.820 59.820 57.836 1.984 RESID 36 (L): CB 41.987 41.987 41.392 0.595 RESID 36 (L): H 8.336 8.336 7.923 0.413 RESID 37 (L): N 118.901 118.901 118.598 0.303 RESID 37 (L): HA 3.725 3.725 3.944 -0.219 RESID 37 (L): C 178.529 178.529 179.553 -1.024 RESID 37 (L): CA 58.365 58.365 58.215 0.150 RESID 37 (L): CB 41.793 41.793 40.675 1.118 RESID 37 (L): H 8.696 8.696 8.414 0.282 RESID 38 (Q): N 114.582 114.582 117.607 -3.025 RESID 38 (Q): HA 3.959 3.959 4.199 -0.240 RESID 38 (Q): C 177.534 177.534 177.970 -0.436 RESID 38 (Q): CA 58.597 58.597 58.834 -0.237 RESID 38 (Q): CB 29.202 29.202 28.732 0.470 RESID 38 (Q): H 8.535 8.535 8.306 0.229 RESID 39 (T): N 110.032 110.032 113.126 -3.094 RESID 39 (T): HA 4.241 4.241 4.001 0.240 RESID 39 (T): C 176.324 176.324 175.879 0.445 RESID 39 (T): CA 64.792 64.792 65.343 -0.551 RESID 39 (T): CB 70.020 70.020 68.966 1.054 RESID 39 (T): H 7.874 7.874 7.860 0.014 RESID 40 (E): N 117.312 117.312 119.005 -1.693 RESID 40 (E): HA 4.761 4.761 4.299 0.462 RESID 40 (E): C 177.746 177.746 176.933 0.813 RESID 40 (E): CA 56.382 56.382 57.126 -0.744 RESID 40 (E): CB 31.675 31.675 30.345 1.330 RESID 40 (E): H 8.453 8.453 8.091 0.362 RESID 41 (L): N 121.084 121.084 121.444 -0.360 RESID 41 (L): HA 5.012 5.012 4.650 0.362 RESID 41 (L): C 176.802 176.802 177.233 -0.431 RESID 41 (L): CA 52.675 52.675 53.654 -0.979 RESID 41 (L): CB 43.709 43.709 43.313 0.396 RESID 41 (L): H 7.676 7.676 7.950 -0.274 RESID 42 (S): N 116.572 116.572 123.778 -7.206 RESID 42 (S): HA 4.042 4.042 4.255 -0.213 RESID 42 (S): CA 61.686 61.686 60.732 0.954 RESID 42 (S): CB 62.736 62.736 62.651 0.085 RESID 42 (S): H 8.259 8.259 8.986 -0.727 RESID 43 (G): N 111.411 111.411 109.630 1.781 RESID 43 (G): C 175.539 175.539 175.782 -0.243 RESID 43 (G): CA 46.183 46.183 46.357 -0.174 RESID 43 (G): H 8.856 8.856 8.642 0.214 RESID 44 (F): N 122.411 122.411 123.674 -1.263 RESID 44 (F): HA 4.346 4.346 4.092 0.254 RESID 44 (F): C 176.886 176.886 176.481 0.405 RESID 44 (F): CA 59.861 59.861 60.843 -0.982 RESID 44 (F): CB 39.639 39.639 39.305 0.334 RESID 44 (F): H 7.966 7.966 7.889 0.077 RESID 45 (L): N 119.373 119.373 119.057 0.316 RESID 45 (L): HA 3.911 3.911 3.890 0.021 RESID 45 (L): C 178.141 178.141 178.856 -0.715 RESID 45 (L): CA 56.394 56.394 58.241 -1.847 RESID 45 (L): CB 41.920 41.920 41.522 0.398 RESID 45 (L): H 8.175 8.175 8.238 -0.063 RESID 46 (D): N 119.841 119.841 119.211 0.630 RESID 46 (D): HA 4.365 4.365 4.335 0.030 RESID 46 (D): C 176.755 176.755 177.537 -0.782 RESID 46 (D): CA 55.543 55.543 56.280 -0.737 RESID 46 (D): CB 40.858 40.858 40.521 0.337 RESID 46 (D): H 8.305 8.305 7.572 0.733 RESID 47 (A): N 120.823 120.823 121.102 -0.279 RESID 47 (A): HA 4.143 4.143 3.951 0.192 RESID 47 (A): C 177.771 177.771 178.241 -0.470 RESID 47 (A): CA 52.886 52.886 53.662 -0.776 RESID 47 (A): CB 18.707 18.707 18.792 -0.085 RESID 47 (A): H 7.569 7.569 7.778 -0.209 RESID 48 (Q): N 116.276 116.276 116.249 0.027 RESID 48 (Q): HA 4.114 4.114 3.616 0.498 RESID 48 (Q): CA 55.241 55.241 58.169 -2.928 RESID 48 (Q): CB 28.419 28.419 27.811 0.608 RESID 48 (Q): H 7.630 7.630 7.551 0.079 RESID 49 (K): HA 4.110 4.110 3.962 0.148 RESID 49 (K): C 176.043 176.043 178.591 -2.548 RESID 49 (K): CA 56.708 56.708 59.319 -2.611 RESID 49 (K): CB 32.161 32.161 31.579 0.582 RESID 50 (D): N 118.661 118.661 121.206 -2.545 RESID 50 (D): HA 4.612 4.612 4.399 0.213 RESID 50 (D): C 176.379 176.379 178.742 -2.363 RESID 50 (D): CA 53.995 53.995 56.773 -2.779 RESID 50 (D): CB 41.931 41.931 39.760 2.171 RESID 50 (D): H 8.000 8.000 7.757 0.243 RESID 51 (V): N 121.056 121.056 120.404 0.652 RESID 51 (V): HA 3.958 3.958 3.648 0.310 RESID 51 (V): C 176.124 176.124 177.369 -1.245 RESID 51 (V): CA 63.570 63.570 65.771 -2.201 RESID 51 (V): CB 32.255 32.255 31.987 0.268 RESID 51 (V): H 8.241 8.241 8.317 -0.076 RESID 52 (D): N 121.216 121.216 120.743 0.473 RESID 52 (D): HA 4.754 4.754 4.323 0.431 RESID 52 (D): C 176.362 176.362 178.274 -1.912 RESID 52 (D): CA 53.842 53.842 57.312 -3.470 RESID 52 (D): CB 40.388 40.388 39.908 0.480 RESID 52 (D): H 8.436 8.436 8.149 0.287 RESID 53 (A): N 123.401 123.401 122.723 0.678 RESID 53 (A): HA 3.924 3.924 4.111 -0.187 RESID 53 (A): C 179.199 179.199 179.345 -0.146 RESID 53 (A): CA 55.207 55.207 54.737 0.470 RESID 53 (A): CB 19.297 19.297 18.178 1.119 RESID 53 (A): H 7.781 7.781 8.046 -0.265 RESID 54 (V): N 116.110 116.110 118.557 -2.447 RESID 54 (V): HA 3.449 3.449 3.578 -0.129 RESID 54 (V): C 176.334 176.334 177.008 -0.674 RESID 54 (V): CA 66.250 66.250 65.952 0.298 RESID 54 (V): CB 30.937 30.937 31.755 -0.818 RESID 54 (V): H 8.306 8.306 8.010 0.296 RESID 55 (D): N 120.466 120.466 119.124 1.342 RESID 55 (D): HA 4.153 4.153 4.410 -0.257 RESID 55 (D): C 178.319 178.319 178.712 -0.393 RESID 55 (D): CA 57.583 57.583 57.252 0.331 RESID 55 (D): CB 40.838 40.838 40.185 0.653 RESID 55 (D): H 7.689 7.689 8.123 -0.434 RESID 56 (K): N 119.074 119.074 119.304 -0.230 RESID 56 (K): HA 3.966 3.966 4.067 -0.101 RESID 56 (K): C 178.703 178.703 179.248 -0.545 RESID 56 (K): CA 58.769 58.769 59.210 -0.441 RESID 56 (K): CB 32.441 32.441 32.671 -0.230 RESID 56 (K): H 7.645 7.645 7.337 0.308 RESID 57 (V): N 119.756 119.756 116.488 3.268 RESID 57 (V): HA 3.719 3.719 3.766 -0.047 RESID 57 (V): C 177.546 177.546 177.770 -0.224 RESID 57 (V): CA 65.891 65.891 65.668 0.222 RESID 57 (V): CB 31.639 31.639 31.684 -0.045 RESID 57 (V): H 7.933 7.933 8.218 -0.285 RESID 58 (M): N 118.541 118.541 118.916 -0.375 RESID 58 (M): HA 3.928 3.928 4.120 -0.192 RESID 58 (M): C 176.937 176.937 178.410 -1.473 RESID 58 (M): CA 58.527 58.527 57.880 0.647 RESID 58 (M): CB 31.330 31.330 31.200 0.131 RESID 58 (M): H 8.443 8.443 7.758 0.685 RESID 59 (K): N 116.084 116.084 119.065 -2.981 RESID 59 (K): HA 3.915 3.915 3.982 -0.067 RESID 59 (K): C 178.797 178.797 178.084 0.713 RESID 59 (K): CA 58.934 58.934 59.394 -0.460 RESID 59 (K): CB 32.476 32.476 32.211 0.265 RESID 59 (K): H 7.639 7.639 7.914 -0.275 RESID 60 (E): N 117.190 117.190 117.204 -0.014 RESID 60 (E): HA 4.029 4.029 4.143 -0.114 RESID 60 (E): C 178.130 178.130 178.370 -0.240 RESID 60 (E): CA 58.244 58.244 58.568 -0.324 RESID 60 (E): CB 29.912 29.912 29.679 0.233 RESID 60 (E): H 7.615 7.615 7.813 -0.198 RESID 61 (L): N 116.051 116.051 117.906 -1.855 RESID 61 (L): HA 4.348 4.348 4.143 0.205 RESID 61 (L): C 178.840 178.840 177.684 1.156 RESID 61 (L): CA 55.238 55.238 56.298 -1.060 RESID 61 (L): CB 44.032 44.032 42.420 1.612 RESID 61 (L): H 8.051 8.051 7.670 0.381 RESID 62 (D): N 116.893 116.893 117.808 -0.915 RESID 62 (D): HA 4.687 4.687 4.795 -0.108 RESID 62 (D): C 176.520 176.520 176.388 0.132 RESID 62 (D): CA 53.378 53.378 53.192 0.186 RESID 62 (D): CB 38.836 38.836 41.376 -2.540 RESID 62 (D): H 8.037 8.037 7.962 0.075 RESID 63 (E): N 129.208 129.208 124.828 4.380 RESID 63 (E): HA 4.035 4.035 4.020 0.015 RESID 63 (E): C 177.453 177.453 177.925 -0.472 RESID 63 (E): CA 58.563 58.563 58.379 0.184 RESID 63 (E): CB 30.373 30.373 29.905 0.468 RESID 63 (E): H 8.367 8.367 8.569 -0.202 RESID 64 (N): N 112.618 112.618 118.026 -5.408 RESID 64 (N): HA 4.728 4.728 4.536 0.192 RESID 64 (N): C 176.408 176.408 176.258 0.150 RESID 64 (N): CA 51.871 51.871 54.467 -2.596 RESID 64 (N): CB 37.189 37.189 38.728 -1.539 RESID 64 (N): H 8.003 8.003 8.063 -0.060 RESID 65 (G): N 109.111 109.111 106.136 2.975 RESID 65 (G): C 174.875 174.875 174.878 -0.003 RESID 65 (G): CA 47.387 47.387 45.717 1.670 RESID 65 (G): H 7.559 7.559 8.405 -0.846 RESID 66 (D): N 119.196 119.196 120.185 -0.989 RESID 66 (D): HA 4.530 4.530 4.424 0.106 RESID 66 (D): C 177.275 177.275 177.751 -0.476 RESID 66 (D): CA 53.200 53.200 54.627 -1.427 RESID 66 (D): CB 40.371 40.371 40.948 -0.577 RESID 66 (D): H 8.130 8.130 7.851 0.279 RESID 67 (G): N 113.254 113.254 108.044 5.210 RESID 67 (G): C 172.520 172.520 173.780 -1.260 RESID 67 (G): CA 45.550 45.550 45.060 0.490 RESID 67 (G): H 10.301 10.301 8.272 2.029 RESID 68 (E): N 117.002 117.002 119.766 -2.764 RESID 68 (E): HA 4.805 4.805 5.072 -0.267 RESID 68 (E): C 175.151 175.151 175.720 -0.569 RESID 68 (E): CA 54.428 54.428 54.993 -0.565 RESID 68 (E): CB 36.146 36.146 32.062 4.084 RESID 68 (E): H 7.739 7.739 8.801 -1.062 RESID 69 (V): N 125.146 125.146 117.202 7.944 RESID 69 (V): HA 5.235 5.235 4.848 0.387 RESID 69 (V): C 175.901 175.901 174.513 1.388 RESID 69 (V): CA 61.072 61.072 59.279 1.792 RESID 69 (V): H 9.408 9.408 8.030 1.378 RESID 70 (D): N 129.208 129.208 122.417 6.791 RESID 70 (D): HA 5.146 5.146 5.000 0.146 RESID 70 (D): C 174.952 174.952 176.772 -1.820 RESID 70 (D): CA 52.410 52.410 52.383 0.027 RESID 70 (D): CB 41.555 41.555 44.067 -2.512 RESID 70 (D): H 9.119 9.119 8.523 0.596 RESID 71 (F): N 118.382 118.382 122.496 -4.114 RESID 71 (F): HA 2.903 2.903 3.482 -0.579 RESID 71 (F): C 176.522 176.522 177.163 -0.641 RESID 71 (F): CA 63.578 63.578 62.095 1.483 RESID 71 (F): CB 39.374 39.374 39.067 0.307 RESID 71 (F): H 8.963 8.963 8.765 0.198 RESID 72 (Q): N 116.673 116.673 118.049 -1.376 RESID 72 (Q): HA 3.692 3.692 3.970 -0.278 RESID 72 (Q): C 178.083 178.083 178.166 -0.083 RESID 72 (Q): CA 59.574 59.574 59.807 -0.233 RESID 72 (Q): CB 28.265 28.265 28.085 0.179 RESID 72 (Q): H 8.037 8.037 8.855 -0.818 RESID 73 (E): N 120.169 120.169 119.620 0.549 RESID 73 (E): HA 4.093 4.093 4.007 0.086 RESID 73 (E): C 178.561 178.561 178.875 -0.314 RESID 73 (E): CA 58.482 58.482 59.261 -0.779 RESID 73 (E): CB 30.260 30.260 29.467 0.793 RESID 73 (E): H 8.309 8.309 7.634 0.675 RESID 74 (Y): N 121.466 121.466 121.779 -0.313 RESID 74 (Y): HA 4.101 4.101 4.059 0.042 RESID 74 (Y): C 176.482 176.482 177.469 -0.987 RESID 74 (Y): CA 59.609 59.609 61.823 -2.214 RESID 74 (Y): CB 37.748 37.748 38.428 -0.680 RESID 74 (Y): H 8.343 8.343 8.413 -0.070 RESID 75 (V): N 120.342 120.342 118.632 1.710 RESID 75 (V): HA 2.901 2.901 3.337 -0.436 RESID 75 (V): C 176.555 176.555 177.680 -1.125 RESID 75 (V): CA 66.186 66.186 66.844 -0.658 RESID 75 (V): CB 30.737 30.737 31.749 -1.012 RESID 75 (V): H 8.091 8.091 7.933 0.158 RESID 76 (V): N 120.251 120.251 117.536 2.715 RESID 76 (V): HA 3.426 3.426 3.702 -0.276 RESID 76 (V): C 178.699 178.699 177.321 1.378 RESID 76 (V): CA 66.793 66.793 66.341 0.452 RESID 76 (V): CB 31.213 31.213 31.213 0.000 RESID 76 (V): H 7.112 7.112 7.486 -0.374 RESID 77 (L): N 120.890 120.890 121.725 -0.835 RESID 77 (L): HA 4.025 4.025 3.980 0.045 RESID 77 (L): C 177.341 177.341 178.588 -1.247 RESID 77 (L): CA 57.770 57.770 58.096 -0.326 RESID 77 (L): CB 40.531 40.531 40.899 -0.368 RESID 77 (L): H 6.855 6.855 7.962 -1.107 RESID 78 (V): N 116.928 116.928 116.111 0.817 RESID 78 (V): HA 3.133 3.133 3.650 -0.517 RESID 78 (V): C 179.122 179.122 177.476 1.646 RESID 78 (V): CA 66.706 66.706 65.757 0.949 RESID 78 (V): CB 31.498 31.498 30.545 0.953 RESID 78 (V): H 7.537 7.537 7.868 -0.331 RESID 79 (A): N 124.419 124.419 122.989 1.430 RESID 79 (A): HA 3.675 3.675 4.010 -0.335 RESID 79 (A): C 178.181 178.181 179.099 -0.918 RESID 79 (A): CA 55.995 55.995 54.842 1.153 RESID 79 (A): CB 17.776 17.776 18.127 -0.351 RESID 79 (A): H 8.957 8.957 7.847 1.110 RESID 80 (A): N 120.115 120.115 121.166 -1.051 RESID 80 (A): HA 4.043 4.043 4.047 -0.004 RESID 80 (A): C 181.807 181.807 179.532 2.275 RESID 80 (A): CA 55.227 55.227 54.812 0.415 RESID 80 (A): CB 17.980 17.980 18.256 -0.276 RESID 80 (A): H 7.741 7.741 8.139 -0.398 RESID 81 (L): N 119.224 119.224 118.144 1.080 RESID 81 (L): HA 4.027 4.027 4.031 -0.004 RESID 81 (L): C 179.136 179.136 179.343 -0.207 RESID 81 (L): CA 57.433 57.433 57.641 -0.208 RESID 81 (L): CB 41.522 41.522 42.088 -0.566 RESID 81 (L): H 8.560 8.560 7.713 0.847 RESID 82 (T): N 120.053 120.053 115.750 4.303 RESID 82 (T): HA 3.872 3.872 3.981 -0.109 RESID 82 (T): C 176.529 176.529 176.452 0.077 RESID 82 (T): CA 68.249 68.249 66.796 1.453 RESID 82 (T): CB 67.693 67.693 68.166 -0.473 RESID 82 (T): H 8.469 8.469 8.163 0.306 RESID 83 (V): N 122.690 122.690 119.900 2.790 RESID 83 (V): HA 3.705 3.705 3.675 0.030 RESID 83 (V): C 177.733 177.733 177.079 0.654 RESID 83 (V): CA 67.323 67.323 65.801 1.522 RESID 83 (V): CB 31.789 31.789 31.406 0.383 RESID 83 (V): H 8.166 8.166 7.271 0.895 RESID 84 (A): N 121.367 121.367 122.115 -0.748 RESID 84 (A): HA 4.136 4.136 4.047 0.089 RESID 84 (A): C 180.067 180.067 179.720 0.347 RESID 84 (A): CA 55.212 55.212 55.335 -0.123 RESID 84 (A): CB 17.784 17.784 18.374 -0.590 RESID 84 (A): H 7.801 7.801 7.952 -0.151 RESID 85 (M): N 119.810 119.810 117.202 2.608 RESID 85 (M): HA 4.014 4.014 4.394 -0.380 RESID 85 (M): C 177.664 177.664 178.508 -0.844 RESID 85 (M): CA 58.977 58.977 57.643 1.334 RESID 85 (M): CB 33.632 33.632 31.127 2.506 RESID 85 (M): H 8.339 8.339 7.905 0.433 RESID 86 (N): N 119.167 119.167 118.899 0.268 RESID 86 (N): HA 4.184 4.184 4.495 -0.311 RESID 86 (N): C 176.387 176.387 177.647 -1.260 RESID 86 (N): CA 57.472 57.472 56.453 1.019 RESID 86 (N): CB 39.739 39.739 38.220 1.519 RESID 86 (N): H 8.371 8.371 7.974 0.397 RESID 87 (N): N 116.751 116.751 118.631 -1.880 RESID 87 (N): HA 4.402 4.402 4.438 -0.036 RESID 87 (N): C 176.573 176.573 177.972 -1.399 RESID 87 (N): CA 55.092 55.092 56.286 -1.194 RESID 87 (N): CB 37.756 37.756 38.472 -0.716 RESID 87 (N): H 8.117 8.117 7.582 0.535 RESID 88 (F): N 119.016 119.016 118.868 0.148 RESID 88 (F): HA 4.287 4.287 4.298 -0.011 RESID 88 (F): C 176.952 176.952 178.450 -1.498 RESID 88 (F): CA 59.797 59.797 61.002 -1.204 RESID 88 (F): CB 38.996 38.996 38.688 0.307 RESID 88 (F): H 7.894 7.894 8.299 -0.405 RESID 89 (F): N 117.551 117.551 121.588 -4.037 RESID 89 (F): HA 4.202 4.202 4.176 0.026 RESID 89 (F): C 176.774 176.774 177.682 -0.908 RESID 89 (F): CA 59.363 59.363 61.621 -2.258 RESID 89 (F): CB 39.596 39.596 39.340 0.256 RESID 89 (F): H 7.992 7.992 8.996 -1.004 RESID 90 (W): N 118.708 118.708 121.125 -2.417 RESID 90 (W): HA 4.508 4.508 4.331 0.177 RESID 90 (W): C 176.595 176.595 177.369 -0.774 RESID 90 (W): CA 57.796 57.796 60.494 -2.698 RESID 90 (W): CB 29.647 29.647 29.471 0.176 RESID 90 (W): H 7.940 7.940 8.084 -0.144 RESID 91 (E): N 120.380 120.380 118.712 1.668 RESID 91 (E): HA 4.160 4.160 4.087 0.073 RESID 91 (E): CA 57.098 57.098 58.254 -1.156 RESID 91 (E): CB 29.881 29.881 30.026 -0.145 RESID 91 (E): H 7.866 7.866 7.936 -0.070 RESID 92 (N): HA 4.664 4.664 4.666 -0.002 RESID 92 (N): C 173.973 173.973 173.801 0.172 RESID 92 (N): CA 53.122 53.122 52.664 0.458 RESID 92 (N): CB 39.144 39.144 39.292 -0.148 N HA C CA CB H RESID 3 (E): 1.669 0.010 0.465 0.644 0.303 0.443 RESID 4 (L): -0.874 0.009 -0.061 0.269 0.923 0.855 RESID 5 (E): 0.043 0.026 0.384 0.366 -0.156 0.409 RESID 6 (T): -0.149 -0.046 -0.288 -0.435 -0.038 0.113 RESID 7 (A): 1.452 0.022 ----- 0.799 -0.185 -0.170 RESID 8 (M): -1.001 -0.309 ----- 2.111 1.518 0.016 RESID 9 (E): -1.198 -0.086 0.208 0.399 0.356 -0.252 RESID 10 (T): 1.747 -0.041 -0.952 0.360 0.066 0.863 RESID 11 (L): -1.039 -0.283 1.570 0.931 0.490 0.203 RESID 12 (I): -0.200 0.051 -0.260 0.097 1.872 0.132 RESID 13 (N): 3.265 0.081 0.939 -0.414 -0.661 0.846 RESID 14 (V): 2.875 -0.069 -0.007 0.358 0.507 0.784 RESID 15 (F): -4.830 -0.427 0.191 0.278 0.133 -1.550 RESID 16 (H): -5.613 0.536 -0.162 -1.938 -2.045 -1.194 RESID 17 (A): 2.298 0.078 -0.618 -1.094 -0.235 -0.143 RESID 18 (H): -4.463 0.232 -1.725 -1.863 2.715 -1.364 RESID 19 (S): -1.031 -0.539 -0.445 0.494 -1.470 0.458 RESID 20 (G): 1.646 ----- -1.808 -0.646 ----- -0.148 RESID 21 (K): 1.405 -0.050 0.034 1.088 -0.123 -0.372 RESID 22 (E): -1.975 0.288 ----- -1.075 0.457 2.176 RESID 23 (G): ----- ----- ----- 1.108 ----- ----- RESID 25 (K): ----- 0.310 -2.583 -1.351 -1.093 ----- RESID 26 (Y): 3.757 0.385 -2.997 -3.755 -0.299 1.459 RESID 27 (K): -2.722 0.517 -0.347 -0.249 3.762 -0.301 RESID 28 (L): 1.083 0.432 0.293 -1.019 -1.770 0.994 RESID 29 (S): 1.077 -0.255 -0.410 -0.971 -0.002 1.692 RESID 30 (K): -5.054 -0.120 -0.583 0.329 -0.260 -0.227 RESID 31 (K): -0.175 -0.148 -0.187 -0.036 1.226 -0.637 RESID 32 (E): -0.445 -0.314 -0.861 -0.421 1.370 -0.121 RESID 33 (L): -2.801 -0.141 -0.603 -0.703 -0.437 0.715 RESID 34 (K): -0.144 -0.229 -1.234 0.349 -0.279 -0.322 RESID 35 (E): -2.216 -0.084 -0.192 0.495 -0.241 0.052 RESID 36 (L): 3.419 -1.092 0.094 1.984 0.595 0.413 RESID 37 (L): 0.303 -0.219 -1.024 0.150 1.118 0.282 RESID 38 (Q): -3.025 -0.240 -0.436 -0.237 0.470 0.229 RESID 39 (T): -3.094 0.240 0.445 -0.551 1.054 0.014 RESID 40 (E): -1.693 0.462 0.813 -0.744 1.330 0.362 RESID 41 (L): -0.360 0.362 -0.431 -0.979 0.396 -0.274 RESID 42 (S): -7.206 -0.213 ----- 0.954 0.085 -0.727 RESID 43 (G): 1.781 ----- -0.243 -0.174 ----- 0.214 RESID 44 (F): -1.263 0.254 0.405 -0.982 0.334 0.077 RESID 45 (L): 0.316 0.021 -0.715 -1.847 0.398 -0.063 RESID 46 (D): 0.630 0.030 -0.782 -0.737 0.337 0.733 RESID 47 (A): -0.279 0.192 -0.470 -0.776 -0.085 -0.209 RESID 48 (Q): 0.027 0.498 ----- -2.928 0.608 0.079 RESID 49 (K): ----- 0.148 -2.548 -2.611 0.582 ----- RESID 50 (D): -2.545 0.213 -2.363 -2.779 2.171 0.243 RESID 51 (V): 0.652 0.310 -1.245 -2.201 0.268 -0.076 RESID 52 (D): 0.473 0.431 -1.912 -3.470 0.480 0.287 RESID 53 (A): 0.678 -0.187 -0.146 0.470 1.119 -0.265 RESID 54 (V): -2.447 -0.129 -0.674 0.298 -0.818 0.296 RESID 55 (D): 1.342 -0.257 -0.393 0.331 0.653 -0.434 RESID 56 (K): -0.230 -0.101 -0.545 -0.441 -0.230 0.308 RESID 57 (V): 3.268 -0.047 -0.224 0.222 -0.045 -0.285 RESID 58 (M): -0.375 -0.192 -1.473 0.647 0.131 0.685 RESID 59 (K): -2.981 -0.067 0.713 -0.460 0.265 -0.275 RESID 60 (E): -0.014 -0.114 -0.240 -0.324 0.233 -0.198 RESID 61 (L): -1.855 0.205 1.156 -1.060 1.612 0.381 RESID 62 (D): -0.915 -0.108 0.132 0.186 -2.540 0.075 RESID 63 (E): 4.380 0.015 -0.472 0.184 0.468 -0.202 RESID 64 (N): -5.408 0.192 0.150 -2.596 -1.539 -0.060 RESID 65 (G): 2.975 ----- -0.003 1.670 ----- -0.846 RESID 66 (D): -0.989 0.106 -0.476 -1.427 -0.577 0.279 RESID 67 (G): 5.210 ----- -1.260 0.490 ----- 2.029 RESID 68 (E): -2.764 -0.267 -0.569 -0.565 4.084 -1.062 RESID 69 (V): 7.944 0.387 1.388 1.792 ----- 1.378 RESID 70 (D): 6.791 0.146 -1.820 0.027 -2.512 0.596 RESID 71 (F): -4.114 -0.579 -0.641 1.483 0.307 0.198 RESID 72 (Q): -1.376 -0.278 -0.083 -0.233 0.179 -0.818 RESID 73 (E): 0.549 0.086 -0.314 -0.779 0.793 0.675 RESID 74 (Y): -0.313 0.042 -0.987 -2.214 -0.680 -0.070 RESID 75 (V): 1.710 -0.436 -1.125 -0.658 -1.012 0.158 RESID 76 (V): 2.715 -0.276 1.378 0.452 0.000 -0.374 RESID 77 (L): -0.835 0.045 -1.247 -0.326 -0.368 -1.107 RESID 78 (V): 0.817 -0.517 1.646 0.949 0.953 -0.331 RESID 79 (A): 1.430 -0.335 -0.918 1.153 -0.351 1.110 RESID 80 (A): -1.051 -0.004 2.275 0.415 -0.276 -0.398 RESID 81 (L): 1.080 -0.004 -0.207 -0.208 -0.566 0.847 RESID 82 (T): 4.303 -0.109 0.077 1.453 -0.473 0.306 RESID 83 (V): 2.790 0.030 0.654 1.522 0.383 0.895 RESID 84 (A): -0.748 0.089 0.347 -0.123 -0.590 -0.151 RESID 85 (M): 2.608 -0.380 -0.844 1.334 2.506 0.433 RESID 86 (N): 0.268 -0.311 -1.260 1.019 1.519 0.397 RESID 87 (N): -1.880 -0.036 -1.399 -1.194 -0.716 0.535 RESID 88 (F): 0.148 -0.011 -1.498 -1.204 0.307 -0.405 RESID 89 (F): -4.037 0.026 -0.908 -2.258 0.256 -1.004 RESID 90 (W): -2.417 0.177 -0.774 -2.698 0.176 -0.144 RESID 91 (E): 1.668 0.073 ----- -1.156 -0.145 -0.070 RESID 92 (N): ----- -0.002 0.172 0.458 -0.148 ----- DATA CS_STAT_INFO N RMS: 2.686 ppm Count: 85 Average Difference: 0.089 +/- 2.700 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 95 Average Difference: -0.009 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 1.031 ppm Count: 83 Average Difference: 0.404 +/- 0.955 ppm DATA CS_STAT_INFO CA RMS: 1.269 ppm Count: 90 Average Difference: 0.306 +/- 1.239 ppm DATA CS_STAT_INFO CB RMS: 1.126 ppm Count: 84 Average Difference: -0.224 +/- 1.111 ppm DATA CS_STAT_INFO HN RMS: 0.688 ppm Count: 85 Average Difference: -0.119 +/- 0.682 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.730 4.730 4.439 0.291 RESID 2 (S): C 175.229 175.229 175.193 0.036 RESID 2 (S): CA 57.378 57.378 58.313 -0.935 RESID 2 (S): CB 65.034 65.034 64.151 0.883 RESID 3 (E): N 123.610 123.610 122.968 0.642 RESID 3 (E): HA 4.117 4.117 4.020 0.097 RESID 3 (E): C 179.399 179.399 179.101 0.298 RESID 3 (E): CA 60.354 60.354 59.415 0.939 RESID 3 (E): CB 29.500 29.500 29.496 0.004 RESID 3 (E): H 9.471 9.471 8.861 0.610 RESID 4 (L): N 119.878 119.878 121.231 -1.353 RESID 4 (L): HA 4.086 4.086 4.115 -0.029 RESID 4 (L): C 178.328 178.328 178.307 0.021 RESID 4 (L): CA 58.080 58.080 57.975 0.105 RESID 4 (L): CB 42.693 42.693 41.547 1.146 RESID 4 (L): H 8.801 8.801 7.996 0.805 RESID 5 (E): N 118.960 118.960 118.028 0.932 RESID 5 (E): HA 3.996 3.996 3.977 0.019 RESID 5 (E): C 179.039 179.039 178.882 0.157 RESID 5 (E): CA 60.008 60.008 59.958 0.050 RESID 5 (E): CB 29.486 29.486 29.316 0.170 RESID 5 (E): H 8.285 8.285 8.497 -0.212 RESID 6 (T): N 116.120 116.120 116.471 -0.351 RESID 6 (T): HA 3.998 3.998 4.008 -0.010 RESID 6 (T): C 176.342 176.342 176.546 -0.204 RESID 6 (T): CA 66.497 66.497 66.666 -0.169 RESID 6 (T): CB 68.598 68.598 68.667 -0.069 RESID 6 (T): H 8.361 8.361 8.187 0.174 RESID 7 (A): N 126.233 126.233 124.299 1.934 RESID 7 (A): HA 4.199 4.199 4.188 0.011 RESID 7 (A): CA 55.685 55.685 54.758 0.927 RESID 7 (A): CB 18.083 18.083 18.374 -0.291 RESID 7 (A): H 8.093 8.093 8.197 -0.104 RESID 8 (M): N 117.521 117.521 118.031 -0.510 RESID 8 (M): HA 3.819 3.819 4.156 -0.337 RESID 8 (M): CA 60.880 60.880 58.723 2.157 RESID 8 (M): CB 34.270 34.270 32.786 1.484 RESID 8 (M): H 8.260 8.260 8.241 0.019 RESID 9 (E): N 117.889 117.889 118.514 -0.625 RESID 9 (E): HA 3.911 3.911 4.076 -0.165 RESID 9 (E): C 178.952 178.952 178.907 0.045 RESID 9 (E): CA 59.875 59.875 59.377 0.498 RESID 9 (E): CB 29.650 29.650 28.832 0.818 RESID 9 (E): H 8.277 8.277 8.517 -0.240 RESID 10 (T): N 118.101 118.101 116.713 1.388 RESID 10 (T): HA 4.074 4.074 4.101 -0.027 RESID 10 (T): C 175.547 175.547 176.729 -1.182 RESID 10 (T): CA 67.390 67.390 66.572 0.818 RESID 10 (T): CB 68.717 68.717 68.479 0.238 RESID 10 (T): H 8.386 8.386 7.540 0.846 RESID 11 (L): N 119.752 119.752 120.634 -0.882 RESID 11 (L): HA 3.942 3.942 4.222 -0.280 RESID 11 (L): C 180.890 180.890 179.254 1.636 RESID 11 (L): CA 59.187 59.187 58.090 1.097 RESID 11 (L): CB 41.810 41.810 41.327 0.483 RESID 11 (L): H 8.133 8.133 7.961 0.172 RESID 12 (I): N 119.545 119.545 120.114 -0.569 RESID 12 (I): HA 3.930 3.930 3.906 0.024 RESID 12 (I): C 177.898 177.898 178.728 -0.830 RESID 12 (I): CA 65.627 65.627 65.393 0.234 RESID 12 (I): CB 39.408 39.408 37.592 1.816 RESID 12 (I): H 7.707 7.707 7.524 0.183 RESID 13 (N): N 121.759 121.759 118.926 2.833 RESID 13 (N): HA 4.556 4.556 4.565 -0.009 RESID 13 (N): C 178.891 178.891 178.131 0.760 RESID 13 (N): CA 56.390 56.390 56.344 0.045 RESID 13 (N): CB 37.952 37.952 38.183 -0.231 RESID 13 (N): H 9.099 9.099 8.076 1.023 RESID 14 (V): N 120.595 120.595 117.644 2.951 RESID 14 (V): HA 3.815 3.815 4.037 -0.222 RESID 14 (V): C 177.122 177.122 177.882 -0.760 RESID 14 (V): CA 66.438 66.438 66.224 0.214 RESID 14 (V): CB 31.745 31.745 31.914 -0.169 RESID 14 (V): H 8.982 8.982 7.910 1.071 RESID 15 (F): N 117.585 117.585 122.577 -4.992 RESID 15 (F): HA 3.464 3.464 3.924 -0.460 RESID 15 (F): C 177.288 177.288 177.344 -0.056 RESID 15 (F): CA 62.665 62.665 62.553 0.112 RESID 15 (F): CB 39.294 39.294 39.237 0.057 RESID 15 (F): H 6.989 6.989 8.562 -1.573 RESID 16 (H): N 114.928 114.928 118.554 -3.626 RESID 16 (H): HA 4.792 4.792 4.331 0.461 RESID 16 (H): C 177.242 177.242 177.866 -0.624 RESID 16 (H): CA 58.296 58.296 60.162 -1.866 RESID 16 (H): CB 28.385 28.385 29.594 -1.209 RESID 16 (H): H 7.815 7.815 8.725 -0.910 RESID 17 (A): N 123.335 123.335 121.674 1.661 RESID 17 (A): HA 4.029 4.029 3.960 0.069 RESID 17 (A): C 178.803 178.803 179.486 -0.683 RESID 17 (A): CA 54.061 54.061 55.125 -1.064 RESID 17 (A): CB 17.780 17.780 17.991 -0.211 RESID 17 (A): H 8.109 8.109 8.354 -0.245 RESID 18 (H): N 113.591 113.591 117.180 -3.589 RESID 18 (H): HA 4.378 4.378 4.253 0.125 RESID 18 (H): C 175.536 175.536 178.010 -2.474 RESID 18 (H): CA 57.392 57.392 59.773 -2.381 RESID 18 (H): CB 32.540 32.540 29.696 2.844 RESID 18 (H): H 7.049 7.049 8.363 -1.314 RESID 19 (S): N 113.634 113.634 114.681 -1.047 RESID 19 (S): HA 3.656 3.656 4.321 -0.665 RESID 19 (S): C 176.740 176.740 176.880 -0.140 RESID 19 (S): CA 61.272 61.272 60.726 0.546 RESID 19 (S): CB 61.235 61.235 62.240 -1.005 RESID 19 (S): H 8.465 8.465 8.099 0.366 RESID 20 (G): N 111.629 111.629 110.845 0.784 RESID 20 (G): C 173.486 173.486 175.131 -1.645 RESID 20 (G): CA 45.321 45.321 46.008 -0.687 RESID 20 (G): H 7.756 7.756 7.868 -0.112 RESID 21 (K): N 122.117 122.117 120.071 2.046 RESID 21 (K): HA 3.908 3.908 4.058 -0.150 RESID 21 (K): C 177.124 177.124 177.113 0.011 RESID 21 (K): CA 59.398 59.398 58.267 1.131 RESID 21 (K): CB 32.631 32.631 32.822 -0.191 RESID 21 (K): H 7.206 7.206 7.691 -0.485 RESID 22 (E): N 115.840 115.840 118.005 -2.165 RESID 22 (E): HA 4.656 4.656 4.499 0.157 RESID 22 (E): CA 54.156 54.156 55.238 -1.082 RESID 22 (E): CB 33.103 33.103 32.036 1.067 RESID 22 (E): H 9.370 9.370 7.458 1.912 RESID 23 (G): CA 45.829 45.829 45.177 0.652 RESID 25 (K): HA 4.285 4.285 3.939 0.346 RESID 25 (K): C 176.297 176.297 177.863 -1.566 RESID 25 (K): CA 57.916 57.916 59.152 -1.236 RESID 25 (K): CB 31.257 31.257 32.558 -1.301 RESID 26 (Y): N 119.946 119.946 115.389 4.557 RESID 26 (Y): HA 4.663 4.663 4.316 0.347 RESID 26 (Y): C 173.587 173.587 176.806 -3.219 RESID 26 (Y): CA 56.230 56.230 59.920 -3.691 RESID 26 (Y): CB 37.961 37.961 38.262 -0.301 RESID 26 (Y): H 9.450 9.450 8.053 1.397 RESID 27 (K): N 114.809 114.809 117.997 -3.188 RESID 27 (K): HA 5.106 5.106 4.564 0.542 RESID 27 (K): C 174.574 174.574 175.050 -0.476 RESID 27 (K): CA 54.987 54.987 55.097 -0.110 RESID 27 (K): CB 38.777 38.777 34.993 3.784 RESID 27 (K): H 7.104 7.104 7.284 -0.180 RESID 28 (L): N 125.814 125.814 124.592 1.222 RESID 28 (L): HA 5.162 5.162 4.726 0.436 RESID 28 (L): C 175.852 175.852 175.271 0.581 RESID 28 (L): CA 52.752 52.752 53.831 -1.079 RESID 28 (L): CB 42.998 42.998 44.765 -1.767 RESID 28 (L): H 9.759 9.759 8.674 1.085 RESID 29 (S): N 120.926 120.926 119.493 1.433 RESID 29 (S): HA 4.552 4.552 4.769 -0.217 RESID 29 (S): C 174.361 174.361 175.539 -1.178 RESID 29 (S): CA 56.290 56.290 56.056 0.234 RESID 29 (S): CB 65.304 65.304 64.803 0.501 RESID 29 (S): H 9.919 9.919 8.164 1.755 RESID 30 (K): N 120.307 120.307 127.998 -7.691 RESID 30 (K): HA 3.838 3.838 3.990 -0.152 RESID 30 (K): C 177.758 177.758 178.045 -0.287 RESID 30 (K): CA 61.317 61.317 60.033 1.284 RESID 30 (K): CB 32.135 32.135 32.359 -0.224 RESID 30 (K): H 8.874 8.874 8.972 -0.098 RESID 31 (K): N 118.292 118.292 118.728 -0.436 RESID 31 (K): HA 3.904 3.904 3.991 -0.087 RESID 31 (K): C 178.651 178.651 178.716 -0.065 RESID 31 (K): CA 59.383 59.383 59.795 -0.412 RESID 31 (K): CB 33.096 33.096 32.232 0.864 RESID 31 (K): H 7.940 7.940 7.787 0.153 RESID 32 (E): N 119.337 119.337 119.408 -0.071 RESID 32 (E): HA 3.907 3.907 4.038 -0.131 RESID 32 (E): C 178.422 178.422 179.090 -0.668 RESID 32 (E): CA 58.785 58.785 58.996 -0.211 RESID 32 (E): CB 30.997 30.997 29.488 1.509 RESID 32 (E): H 7.535 7.535 7.810 -0.275 RESID 33 (L): N 119.503 119.503 121.703 -2.200 RESID 33 (L): HA 3.910 3.910 4.045 -0.135 RESID 33 (L): C 177.573 177.573 178.251 -0.678 RESID 33 (L): CA 57.722 57.722 58.302 -0.580 RESID 33 (L): CB 41.534 41.534 41.937 -0.403 RESID 33 (L): H 9.098 9.098 8.192 0.906 RESID 34 (K): N 119.138 119.138 118.733 0.405 RESID 34 (K): HA 3.647 3.647 3.863 -0.216 RESID 34 (K): C 177.325 177.325 178.917 -1.592 RESID 34 (K): CA 60.654 60.654 60.376 0.278 RESID 34 (K): CB 32.005 32.005 32.055 -0.050 RESID 34 (K): H 8.276 8.276 8.674 -0.398 RESID 35 (E): N 117.517 117.517 120.268 -2.751 RESID 35 (E): HA 3.963 3.963 4.083 -0.120 RESID 35 (E): C 178.742 178.742 178.982 -0.240 RESID 35 (E): CA 59.515 59.515 59.249 0.265 RESID 35 (E): CB 29.050 29.050 29.773 -0.723 RESID 35 (E): H 7.757 7.757 7.627 0.130 RESID 36 (L): N 124.513 124.513 121.772 2.741 RESID 36 (L): HA 2.684 2.684 3.939 -1.255 RESID 36 (L): C 178.503 178.503 178.501 0.002 RESID 36 (L): CA 59.820 59.820 58.192 1.628 RESID 36 (L): CB 41.987 41.987 41.983 0.004 RESID 36 (L): H 8.336 8.336 8.229 0.107 RESID 37 (L): N 118.901 118.901 118.477 0.424 RESID 37 (L): HA 3.725 3.725 3.992 -0.267 RESID 37 (L): C 178.529 178.529 179.462 -0.933 RESID 37 (L): CA 58.365 58.365 58.101 0.264 RESID 37 (L): CB 41.793 41.793 40.535 1.258 RESID 37 (L): H 8.696 8.696 8.452 0.244 RESID 38 (Q): N 114.582 114.582 119.130 -4.548 RESID 38 (Q): HA 3.959 3.959 4.012 -0.053 RESID 38 (Q): C 177.534 177.534 177.920 -0.386 RESID 38 (Q): CA 58.597 58.597 59.145 -0.548 RESID 38 (Q): CB 29.202 29.202 28.834 0.368 RESID 38 (Q): H 8.535 8.535 8.422 0.113 RESID 39 (T): N 110.032 110.032 113.588 -3.556 RESID 39 (T): HA 4.241 4.241 4.348 -0.107 RESID 39 (T): C 176.324 176.324 176.244 0.080 RESID 39 (T): CA 64.792 64.792 65.870 -1.078 RESID 39 (T): CB 70.020 70.020 68.938 1.082 RESID 39 (T): H 7.874 7.874 8.161 -0.287 RESID 40 (E): N 117.312 117.312 118.992 -1.680 RESID 40 (E): HA 4.761 4.761 4.289 0.472 RESID 40 (E): C 177.746 177.746 176.879 0.867 RESID 40 (E): CA 56.382 56.382 57.200 -0.818 RESID 40 (E): CB 31.675 31.675 30.299 1.376 RESID 40 (E): H 8.453 8.453 8.175 0.278 RESID 41 (L): N 121.084 121.084 121.638 -0.554 RESID 41 (L): HA 5.012 5.012 4.589 0.423 RESID 41 (L): C 176.802 176.802 177.922 -1.120 RESID 41 (L): CA 52.675 52.675 53.879 -1.204 RESID 41 (L): CB 43.709 43.709 43.830 -0.121 RESID 41 (L): H 7.676 7.676 7.921 -0.245 RESID 42 (S): N 116.572 116.572 122.107 -5.535 RESID 42 (S): HA 4.042 4.042 4.133 -0.091 RESID 42 (S): CA 61.686 61.686 60.786 0.900 RESID 42 (S): CB 62.736 62.736 62.847 -0.111 RESID 42 (S): H 8.259 8.259 9.036 -0.777 RESID 43 (G): N 111.411 111.411 108.915 2.496 RESID 43 (G): C 175.539 175.539 176.422 -0.883 RESID 43 (G): CA 46.183 46.183 46.623 -0.440 RESID 43 (G): H 8.856 8.856 8.497 0.359 RESID 44 (F): N 122.411 122.411 123.842 -1.431 RESID 44 (F): HA 4.346 4.346 4.072 0.274 RESID 44 (F): C 176.886 176.886 177.197 -0.311 RESID 44 (F): CA 59.861 59.861 61.397 -1.536 RESID 44 (F): CB 39.639 39.639 39.294 0.345 RESID 44 (F): H 7.966 7.966 8.048 -0.082 RESID 45 (L): N 119.373 119.373 119.483 -0.110 RESID 45 (L): HA 3.911 3.911 4.109 -0.198 RESID 45 (L): C 178.141 178.141 178.239 -0.098 RESID 45 (L): CA 56.394 56.394 57.858 -1.464 RESID 45 (L): CB 41.920 41.920 41.786 0.134 RESID 45 (L): H 8.175 8.175 8.395 -0.220 RESID 46 (D): N 119.841 119.841 117.674 2.167 RESID 46 (D): HA 4.365 4.365 4.498 -0.133 RESID 46 (D): C 176.755 176.755 176.313 0.442 RESID 46 (D): CA 55.543 55.543 53.676 1.867 RESID 46 (D): CB 40.858 40.858 40.285 0.573 RESID 46 (D): H 8.305 8.305 7.915 0.390 RESID 47 (A): N 120.823 120.823 120.553 0.270 RESID 47 (A): HA 4.143 4.143 4.046 0.097 RESID 47 (A): C 177.771 177.771 178.150 -0.379 RESID 47 (A): CA 52.886 52.886 53.113 -0.227 RESID 47 (A): CB 18.707 18.707 18.367 0.340 RESID 47 (A): H 7.569 7.569 7.388 0.181 RESID 48 (Q): N 116.276 116.276 118.405 -2.129 RESID 48 (Q): HA 4.114 4.114 4.069 0.045 RESID 48 (Q): CA 55.241 55.241 56.152 -0.911 RESID 48 (Q): CB 28.419 28.419 28.962 -0.543 RESID 48 (Q): H 7.630 7.630 7.619 0.011 RESID 49 (K): HA 4.110 4.110 3.998 0.112 RESID 49 (K): C 176.043 176.043 178.433 -2.390 RESID 49 (K): CA 56.708 56.708 59.088 -2.380 RESID 49 (K): CB 32.161 32.161 31.722 0.439 RESID 50 (D): N 118.661 118.661 121.070 -2.409 RESID 50 (D): HA 4.612 4.612 4.372 0.240 RESID 50 (D): C 176.379 176.379 178.569 -2.190 RESID 50 (D): CA 53.995 53.995 57.027 -3.032 RESID 50 (D): CB 41.931 41.931 39.918 2.013 RESID 50 (D): H 8.000 8.000 8.480 -0.480 RESID 51 (V): N 121.056 121.056 115.741 5.315 RESID 51 (V): HA 3.958 3.958 3.673 0.285 RESID 51 (V): C 176.124 176.124 177.724 -1.600 RESID 51 (V): CA 63.570 63.570 65.251 -1.681 RESID 51 (V): CB 32.255 32.255 31.382 0.873 RESID 51 (V): H 8.241 8.241 7.836 0.405 RESID 52 (D): N 121.216 121.216 122.548 -1.332 RESID 52 (D): HA 4.754 4.754 4.311 0.443 RESID 52 (D): C 176.362 176.362 178.185 -1.823 RESID 52 (D): CA 53.842 53.842 57.224 -3.382 RESID 52 (D): CB 40.388 40.388 39.939 0.449 RESID 52 (D): H 8.436 8.436 8.456 -0.020 RESID 53 (A): N 123.401 123.401 122.668 0.733 RESID 53 (A): HA 3.924 3.924 4.106 -0.182 RESID 53 (A): C 179.199 179.199 179.331 -0.132 RESID 53 (A): CA 55.207 55.207 54.744 0.463 RESID 53 (A): CB 19.297 19.297 18.198 1.099 RESID 53 (A): H 7.781 7.781 8.049 -0.268 RESID 54 (V): N 116.110 116.110 118.636 -2.526 RESID 54 (V): HA 3.449 3.449 3.562 -0.113 RESID 54 (V): C 176.334 176.334 176.937 -0.603 RESID 54 (V): CA 66.250 66.250 65.905 0.345 RESID 54 (V): CB 30.937 30.937 31.729 -0.792 RESID 54 (V): H 8.306 8.306 8.005 0.301 RESID 55 (D): N 120.466 120.466 119.523 0.943 RESID 55 (D): HA 4.153 4.153 4.402 -0.249 RESID 55 (D): C 178.319 178.319 178.673 -0.354 RESID 55 (D): CA 57.583 57.583 57.455 0.128 RESID 55 (D): CB 40.838 40.838 39.981 0.857 RESID 55 (D): H 7.689 7.689 8.144 -0.455 RESID 56 (K): N 119.074 119.074 118.111 0.963 RESID 56 (K): HA 3.966 3.966 4.146 -0.180 RESID 56 (K): C 178.703 178.703 179.132 -0.429 RESID 56 (K): CA 58.769 58.769 58.449 0.320 RESID 56 (K): CB 32.441 32.441 32.122 0.319 RESID 56 (K): H 7.645 7.645 7.462 0.183 RESID 57 (V): N 119.756 119.756 117.524 2.232 RESID 57 (V): HA 3.719 3.719 3.862 -0.143 RESID 57 (V): C 177.546 177.546 177.777 -0.231 RESID 57 (V): CA 65.891 65.891 64.980 0.911 RESID 57 (V): CB 31.639 31.639 31.187 0.452 RESID 57 (V): H 7.933 7.933 8.119 -0.186 RESID 58 (M): N 118.541 118.541 118.729 -0.188 RESID 58 (M): HA 3.928 3.928 4.078 -0.150 RESID 58 (M): C 176.937 176.937 178.060 -1.123 RESID 58 (M): CA 58.527 58.527 57.425 1.101 RESID 58 (M): CB 31.330 31.330 30.724 0.607 RESID 58 (M): H 8.443 8.443 7.785 0.658 RESID 59 (K): N 116.084 116.084 119.310 -3.226 RESID 59 (K): HA 3.915 3.915 3.982 -0.067 RESID 59 (K): C 178.797 178.797 178.292 0.505 RESID 59 (K): CA 58.934 58.934 59.115 -0.182 RESID 59 (K): CB 32.476 32.476 31.939 0.537 RESID 59 (K): H 7.639 7.639 7.863 -0.224 RESID 60 (E): N 117.190 117.190 117.814 -0.624 RESID 60 (E): HA 4.029 4.029 4.081 -0.052 RESID 60 (E): C 178.130 178.130 178.804 -0.674 RESID 60 (E): CA 58.244 58.244 58.606 -0.362 RESID 60 (E): CB 29.912 29.912 29.549 0.363 RESID 60 (E): H 7.615 7.615 7.664 -0.049 RESID 61 (L): N 116.051 116.051 117.614 -1.563 RESID 61 (L): HA 4.348 4.348 4.143 0.205 RESID 61 (L): C 178.840 178.840 178.038 0.802 RESID 61 (L): CA 55.238 55.238 57.042 -1.804 RESID 61 (L): CB 44.032 44.032 41.920 2.112 RESID 61 (L): H 8.051 8.051 7.432 0.619 RESID 62 (D): N 116.893 116.893 118.989 -2.096 RESID 62 (D): HA 4.687 4.687 5.056 -0.369 RESID 62 (D): C 176.520 176.520 176.141 0.379 RESID 62 (D): CA 53.378 53.378 53.291 0.087 RESID 62 (D): CB 38.836 38.836 38.744 0.092 RESID 62 (D): H 8.037 8.037 8.170 -0.133 RESID 63 (E): N 129.208 129.208 119.911 9.297 RESID 63 (E): HA 4.035 4.035 3.954 0.081 RESID 63 (E): C 177.453 177.453 177.801 -0.348 RESID 63 (E): CA 58.563 58.563 58.768 -0.205 RESID 63 (E): CB 30.373 30.373 29.650 0.723 RESID 63 (E): H 8.367 8.367 7.809 0.558 RESID 64 (N): N 112.618 112.618 115.811 -3.193 RESID 64 (N): HA 4.728 4.728 4.551 0.177 RESID 64 (N): C 176.408 176.408 176.368 0.040 RESID 64 (N): CA 51.871 51.871 53.699 -1.828 RESID 64 (N): CB 37.189 37.189 38.425 -1.236 RESID 64 (N): H 8.003 8.003 8.288 -0.285 RESID 65 (G): N 109.111 109.111 108.273 0.838 RESID 65 (G): C 174.875 174.875 174.549 0.326 RESID 65 (G): CA 47.387 47.387 45.115 2.272 RESID 65 (G): H 7.559 7.559 7.771 -0.212 RESID 66 (D): N 119.196 119.196 120.060 -0.864 RESID 66 (D): HA 4.530 4.530 4.414 0.116 RESID 66 (D): C 177.275 177.275 177.744 -0.469 RESID 66 (D): CA 53.200 53.200 54.935 -1.735 RESID 66 (D): CB 40.371 40.371 40.814 -0.443 RESID 66 (D): H 8.130 8.130 8.260 -0.130 RESID 67 (G): N 113.254 113.254 108.124 5.130 RESID 67 (G): C 172.520 172.520 173.649 -1.129 RESID 67 (G): CA 45.550 45.550 45.017 0.533 RESID 67 (G): H 10.301 10.301 8.714 1.587 RESID 68 (E): N 117.002 117.002 119.464 -2.462 RESID 68 (E): HA 4.805 4.805 4.607 0.198 RESID 68 (E): C 175.151 175.151 175.160 -0.009 RESID 68 (E): CA 54.428 54.428 54.804 -0.376 RESID 68 (E): CB 36.146 36.146 32.683 3.463 RESID 68 (E): H 7.739 7.739 8.757 -1.018 RESID 69 (V): N 125.146 125.146 122.554 2.592 RESID 69 (V): HA 5.235 5.235 4.607 0.628 RESID 69 (V): C 175.901 175.901 175.034 0.867 RESID 69 (V): CA 61.072 61.072 61.611 -0.539 RESID 69 (V): H 9.408 9.408 8.081 1.327 RESID 70 (D): N 129.208 129.208 125.497 3.711 RESID 70 (D): HA 5.146 5.146 5.016 0.130 RESID 70 (D): C 174.952 174.952 177.082 -2.130 RESID 70 (D): CA 52.410 52.410 52.786 -0.376 RESID 70 (D): CB 41.555 41.555 43.465 -1.909 RESID 70 (D): H 9.119 9.119 7.945 1.174 RESID 71 (F): N 118.382 118.382 123.012 -4.630 RESID 71 (F): HA 2.903 2.903 3.645 -0.742 RESID 71 (F): C 176.522 176.522 177.238 -0.716 RESID 71 (F): CA 63.578 63.578 62.384 1.194 RESID 71 (F): CB 39.374 39.374 39.147 0.227 RESID 71 (F): H 8.963 8.963 8.857 0.106 RESID 72 (Q): N 116.673 116.673 118.054 -1.381 RESID 72 (Q): HA 3.692 3.692 3.940 -0.248 RESID 72 (Q): C 178.083 178.083 178.202 -0.119 RESID 72 (Q): CA 59.574 59.574 59.788 -0.214 RESID 72 (Q): CB 28.265 28.265 28.066 0.199 RESID 72 (Q): H 8.037 8.037 8.836 -0.799 RESID 73 (E): N 120.169 120.169 119.442 0.727 RESID 73 (E): HA 4.093 4.093 4.006 0.087 RESID 73 (E): C 178.561 178.561 178.844 -0.283 RESID 73 (E): CA 58.482 58.482 59.149 -0.667 RESID 73 (E): CB 30.260 30.260 29.519 0.741 RESID 73 (E): H 8.309 8.309 7.564 0.745 RESID 74 (Y): N 121.466 121.466 121.713 -0.247 RESID 74 (Y): HA 4.101 4.101 4.014 0.087 RESID 74 (Y): C 176.482 176.482 177.361 -0.879 RESID 74 (Y): CA 59.609 59.609 61.809 -2.200 RESID 74 (Y): CB 37.748 37.748 38.428 -0.680 RESID 74 (Y): H 8.343 8.343 8.483 -0.140 RESID 75 (V): N 120.342 120.342 118.959 1.383 RESID 75 (V): HA 2.901 2.901 3.437 -0.536 RESID 75 (V): C 176.555 176.555 177.427 -0.872 RESID 75 (V): CA 66.186 66.186 66.582 -0.396 RESID 75 (V): CB 30.737 30.737 31.677 -0.941 RESID 75 (V): H 8.091 8.091 7.950 0.141 RESID 76 (V): N 120.251 120.251 117.693 2.558 RESID 76 (V): HA 3.426 3.426 3.728 -0.302 RESID 76 (V): C 178.699 178.699 177.479 1.220 RESID 76 (V): CA 66.793 66.793 65.433 1.360 RESID 76 (V): CB 31.213 31.213 30.636 0.577 RESID 76 (V): H 7.112 7.112 7.227 -0.115 RESID 77 (L): N 120.890 120.890 121.923 -1.033 RESID 77 (L): HA 4.025 4.025 3.940 0.085 RESID 77 (L): C 177.341 177.341 178.575 -1.234 RESID 77 (L): CA 57.770 57.770 58.229 -0.459 RESID 77 (L): CB 40.531 40.531 41.586 -1.055 RESID 77 (L): H 6.855 6.855 7.856 -1.001 RESID 78 (V): N 116.928 116.928 115.760 1.168 RESID 78 (V): HA 3.133 3.133 3.630 -0.497 RESID 78 (V): C 179.122 179.122 177.398 1.724 RESID 78 (V): CA 66.706 66.706 65.083 1.623 RESID 78 (V): CB 31.498 31.498 30.301 1.197 RESID 78 (V): H 7.537 7.537 7.823 -0.286 RESID 79 (A): N 124.419 124.419 123.123 1.296 RESID 79 (A): HA 3.675 3.675 4.008 -0.333 RESID 79 (A): C 178.181 178.181 179.038 -0.857 RESID 79 (A): CA 55.995 55.995 54.803 1.192 RESID 79 (A): CB 17.776 17.776 17.950 -0.173 RESID 79 (A): H 8.957 8.957 7.505 1.452 RESID 80 (A): N 120.115 120.115 121.036 -0.921 RESID 80 (A): HA 4.043 4.043 4.043 0.000 RESID 80 (A): C 181.807 181.807 179.740 2.067 RESID 80 (A): CA 55.227 55.227 54.811 0.416 RESID 80 (A): CB 17.980 17.980 18.244 -0.264 RESID 80 (A): H 7.741 7.741 7.760 -0.019 RESID 81 (L): N 119.224 119.224 117.842 1.382 RESID 81 (L): HA 4.027 4.027 3.949 0.078 RESID 81 (L): C 179.136 179.136 179.706 -0.570 RESID 81 (L): CA 57.433 57.433 57.409 0.024 RESID 81 (L): CB 41.522 41.522 41.618 -0.096 RESID 81 (L): H 8.560 8.560 7.569 0.991 RESID 82 (T): N 120.053 120.053 115.776 4.277 RESID 82 (T): HA 3.872 3.872 3.948 -0.076 RESID 82 (T): C 176.529 176.529 176.333 0.196 RESID 82 (T): CA 68.249 68.249 66.825 1.424 RESID 82 (T): CB 67.693 67.693 68.570 -0.877 RESID 82 (T): H 8.469 8.469 8.229 0.240 RESID 83 (V): N 122.690 122.690 120.019 2.671 RESID 83 (V): HA 3.705 3.705 3.726 -0.021 RESID 83 (V): C 177.733 177.733 177.442 0.291 RESID 83 (V): CA 67.323 67.323 65.798 1.525 RESID 83 (V): CB 31.789 31.789 31.016 0.773 RESID 83 (V): H 8.166 8.166 7.347 0.819 RESID 84 (A): N 121.367 121.367 122.528 -1.161 RESID 84 (A): HA 4.136 4.136 4.265 -0.129 RESID 84 (A): C 180.067 180.067 179.738 0.329 RESID 84 (A): CA 55.212 55.212 54.945 0.267 RESID 84 (A): CB 17.784 17.784 18.417 -0.633 RESID 84 (A): H 7.801 7.801 7.900 -0.099 RESID 85 (M): N 119.810 119.810 118.871 0.939 RESID 85 (M): HA 4.014 4.014 4.405 -0.391 RESID 85 (M): C 177.664 177.664 178.223 -0.559 RESID 85 (M): CA 58.977 58.977 58.192 0.785 RESID 85 (M): CB 33.632 33.632 32.428 1.204 RESID 85 (M): H 8.339 8.339 7.708 0.631 RESID 86 (N): N 119.167 119.167 117.886 1.281 RESID 86 (N): HA 4.184 4.184 4.421 -0.237 RESID 86 (N): C 176.387 176.387 177.639 -1.252 RESID 86 (N): CA 57.472 57.472 56.788 0.684 RESID 86 (N): CB 39.739 39.739 38.410 1.329 RESID 86 (N): H 8.371 8.371 7.916 0.455 RESID 87 (N): N 116.751 116.751 118.894 -2.143 RESID 87 (N): HA 4.402 4.402 4.421 -0.019 RESID 87 (N): C 176.573 176.573 177.966 -1.393 RESID 87 (N): CA 55.092 55.092 56.318 -1.226 RESID 87 (N): CB 37.756 37.756 38.405 -0.649 RESID 87 (N): H 8.117 8.117 7.777 0.340 RESID 88 (F): N 119.016 119.016 119.524 -0.508 RESID 88 (F): HA 4.287 4.287 4.278 0.009 RESID 88 (F): C 176.952 176.952 177.931 -0.979 RESID 88 (F): CA 59.797 59.797 61.088 -1.291 RESID 88 (F): CB 38.996 38.996 38.922 0.074 RESID 88 (F): H 7.894 7.894 8.289 -0.395 RESID 89 (F): N 117.551 117.551 120.826 -3.275 RESID 89 (F): HA 4.202 4.202 4.181 0.021 RESID 89 (F): C 176.774 176.774 177.809 -1.035 RESID 89 (F): CA 59.363 59.363 61.652 -2.289 RESID 89 (F): CB 39.596 39.596 39.249 0.347 RESID 89 (F): H 7.992 7.992 8.767 -0.775 RESID 90 (W): N 118.708 118.708 119.568 -0.860 RESID 90 (W): HA 4.508 4.508 4.335 0.173 RESID 90 (W): C 176.595 176.595 176.816 -0.221 RESID 90 (W): CA 57.796 57.796 60.141 -2.345 RESID 90 (W): CB 29.647 29.647 29.284 0.363 RESID 90 (W): H 7.940 7.940 7.630 0.310 RESID 91 (E): N 120.380 120.380 115.925 4.455 RESID 91 (E): HA 4.160 4.160 4.122 0.037 RESID 91 (E): CA 57.098 57.098 57.938 -0.840 RESID 91 (E): CB 29.881 29.881 29.861 0.020 RESID 91 (E): H 7.866 7.866 7.876 -0.010 RESID 92 (N): HA 4.664 4.664 4.662 0.002 RESID 92 (N): C 173.973 173.973 173.528 0.445 RESID 92 (N): CA 53.122 53.122 52.702 0.420 RESID 92 (N): CB 39.144 39.144 39.500 -0.356 N HA C CA CB H RESID 3 (E): 0.642 0.097 0.298 0.939 0.004 0.610 RESID 4 (L): -1.353 -0.029 0.021 0.105 1.146 0.805 RESID 5 (E): 0.932 0.019 0.157 0.050 0.170 -0.212 RESID 6 (T): -0.351 -0.010 -0.204 -0.169 -0.069 0.174 RESID 7 (A): 1.934 0.011 ----- 0.927 -0.291 -0.104 RESID 8 (M): -0.510 -0.337 ----- 2.157 1.484 0.019 RESID 9 (E): -0.625 -0.165 0.045 0.498 0.818 -0.240 RESID 10 (T): 1.388 -0.027 -1.182 0.818 0.238 0.846 RESID 11 (L): -0.882 -0.280 1.636 1.097 0.483 0.172 RESID 12 (I): -0.569 0.024 -0.830 0.234 1.816 0.183 RESID 13 (N): 2.833 -0.009 0.760 0.045 -0.231 1.023 RESID 14 (V): 2.951 -0.222 -0.760 0.214 -0.169 1.071 RESID 15 (F): -4.992 -0.460 -0.056 0.112 0.057 -1.573 RESID 16 (H): -3.626 0.461 -0.624 -1.866 -1.209 -0.910 RESID 17 (A): 1.661 0.069 -0.683 -1.064 -0.211 -0.245 RESID 18 (H): -3.589 0.125 -2.474 -2.381 2.844 -1.314 RESID 19 (S): -1.047 -0.665 -0.140 0.546 -1.005 0.366 RESID 20 (G): 0.784 ----- -1.645 -0.687 ----- -0.112 RESID 21 (K): 2.046 -0.150 0.011 1.131 -0.191 -0.485 RESID 22 (E): -2.165 0.157 ----- -1.082 1.067 1.912 RESID 23 (G): ----- ----- ----- 0.652 ----- ----- RESID 25 (K): ----- 0.346 -1.566 -1.236 -1.301 ----- RESID 26 (Y): 4.557 0.347 -3.219 -3.691 -0.301 1.397 RESID 27 (K): -3.188 0.542 -0.476 -0.110 3.784 -0.180 RESID 28 (L): 1.222 0.436 0.581 -1.079 -1.767 1.085 RESID 29 (S): 1.433 -0.217 -1.178 0.234 0.501 1.755 RESID 30 (K): -7.691 -0.152 -0.287 1.284 -0.224 -0.098 RESID 31 (K): -0.436 -0.087 -0.065 -0.412 0.864 0.153 RESID 32 (E): -0.071 -0.131 -0.668 -0.211 1.509 -0.275 RESID 33 (L): -2.200 -0.135 -0.678 -0.580 -0.403 0.906 RESID 34 (K): 0.405 -0.216 -1.592 0.278 -0.050 -0.398 RESID 35 (E): -2.751 -0.120 -0.240 0.265 -0.723 0.130 RESID 36 (L): 2.741 -1.255 0.002 1.628 0.004 0.107 RESID 37 (L): 0.424 -0.267 -0.933 0.264 1.258 0.244 RESID 38 (Q): -4.548 -0.053 -0.386 -0.548 0.368 0.113 RESID 39 (T): -3.556 -0.107 0.080 -1.078 1.082 -0.287 RESID 40 (E): -1.680 0.472 0.867 -0.818 1.376 0.278 RESID 41 (L): -0.554 0.423 -1.120 -1.204 -0.121 -0.245 RESID 42 (S): -5.535 -0.091 ----- 0.900 -0.111 -0.777 RESID 43 (G): 2.496 ----- -0.883 -0.440 ----- 0.359 RESID 44 (F): -1.431 0.274 -0.311 -1.536 0.345 -0.082 RESID 45 (L): -0.110 -0.198 -0.098 -1.464 0.134 -0.220 RESID 46 (D): 2.167 -0.133 0.442 1.867 0.573 0.390 RESID 47 (A): 0.270 0.097 -0.379 -0.227 0.340 0.181 RESID 48 (Q): -2.129 0.045 ----- -0.911 -0.543 0.011 RESID 49 (K): ----- 0.112 -2.390 -2.380 0.439 ----- RESID 50 (D): -2.409 0.240 -2.190 -3.032 2.013 -0.480 RESID 51 (V): 5.315 0.285 -1.600 -1.681 0.873 0.405 RESID 52 (D): -1.332 0.443 -1.823 -3.382 0.449 -0.020 RESID 53 (A): 0.733 -0.182 -0.132 0.463 1.099 -0.268 RESID 54 (V): -2.526 -0.113 -0.603 0.345 -0.792 0.301 RESID 55 (D): 0.943 -0.249 -0.354 0.128 0.857 -0.455 RESID 56 (K): 0.963 -0.180 -0.429 0.320 0.319 0.183 RESID 57 (V): 2.232 -0.143 -0.231 0.911 0.452 -0.186 RESID 58 (M): -0.188 -0.150 -1.123 1.101 0.607 0.658 RESID 59 (K): -3.226 -0.067 0.505 -0.182 0.537 -0.224 RESID 60 (E): -0.624 -0.052 -0.674 -0.362 0.363 -0.049 RESID 61 (L): -1.563 0.205 0.802 -1.804 2.112 0.619 RESID 62 (D): -2.096 -0.369 0.379 0.087 0.092 -0.133 RESID 63 (E): 9.297 0.081 -0.348 -0.205 0.723 0.558 RESID 64 (N): -3.193 0.177 0.040 -1.828 -1.236 -0.285 RESID 65 (G): 0.838 ----- 0.326 2.272 ----- -0.212 RESID 66 (D): -0.864 0.116 -0.469 -1.735 -0.443 -0.130 RESID 67 (G): 5.130 ----- -1.129 0.533 ----- 1.587 RESID 68 (E): -2.462 0.198 -0.009 -0.376 3.463 -1.018 RESID 69 (V): 2.592 0.628 0.867 -0.539 ----- 1.327 RESID 70 (D): 3.711 0.130 -2.130 -0.376 -1.909 1.174 RESID 71 (F): -4.630 -0.742 -0.716 1.194 0.227 0.106 RESID 72 (Q): -1.381 -0.248 -0.119 -0.214 0.199 -0.799 RESID 73 (E): 0.727 0.087 -0.283 -0.667 0.741 0.745 RESID 74 (Y): -0.247 0.087 -0.879 -2.200 -0.680 -0.140 RESID 75 (V): 1.383 -0.536 -0.872 -0.396 -0.941 0.141 RESID 76 (V): 2.558 -0.302 1.220 1.360 0.577 -0.115 RESID 77 (L): -1.033 0.085 -1.234 -0.459 -1.055 -1.001 RESID 78 (V): 1.168 -0.497 1.724 1.623 1.197 -0.286 RESID 79 (A): 1.296 -0.333 -0.857 1.192 -0.173 1.452 RESID 80 (A): -0.921 0.000 2.067 0.416 -0.264 -0.019 RESID 81 (L): 1.382 0.078 -0.570 0.024 -0.096 0.991 RESID 82 (T): 4.277 -0.076 0.196 1.424 -0.877 0.240 RESID 83 (V): 2.671 -0.021 0.291 1.525 0.773 0.819 RESID 84 (A): -1.161 -0.129 0.329 0.267 -0.633 -0.099 RESID 85 (M): 0.939 -0.391 -0.559 0.785 1.204 0.631 RESID 86 (N): 1.281 -0.237 -1.252 0.684 1.329 0.455 RESID 87 (N): -2.143 -0.019 -1.393 -1.226 -0.649 0.340 RESID 88 (F): -0.508 0.009 -0.979 -1.291 0.074 -0.395 RESID 89 (F): -3.275 0.021 -1.035 -2.289 0.347 -0.775 RESID 90 (W): -0.860 0.173 -0.221 -2.345 0.363 0.310 RESID 91 (E): 4.455 0.037 ----- -0.840 0.020 -0.010 RESID 92 (N): ----- 0.002 0.445 0.420 -0.356 ----- DATA CS_STAT_INFO N RMS: 2.686 ppm Count: 85 Average Difference: 0.088 +/- 2.701 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 95 Average Difference: 0.012 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.012 ppm Count: 83 Average Difference: 0.424 +/- 0.925 ppm DATA CS_STAT_INFO CA RMS: 1.244 ppm Count: 90 Average Difference: 0.225 +/- 1.231 ppm DATA CS_STAT_INFO CB RMS: 1.043 ppm Count: 84 Average Difference: -0.304 +/- 1.004 ppm DATA CS_STAT_INFO HN RMS: 0.673 ppm Count: 85 Average Difference: -0.147 +/- 0.661 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.730 4.730 4.401 0.329 RESID 2 (S): C 175.229 175.229 175.218 0.011 RESID 2 (S): CA 57.378 57.378 58.314 -0.936 RESID 2 (S): CB 65.034 65.034 64.196 0.838 RESID 3 (E): N 123.610 123.610 123.015 0.595 RESID 3 (E): HA 4.117 4.117 4.020 0.097 RESID 3 (E): C 179.399 179.399 179.059 0.340 RESID 3 (E): CA 60.354 60.354 59.343 1.011 RESID 3 (E): CB 29.500 29.500 29.488 0.011 RESID 3 (E): H 9.471 9.471 8.852 0.619 RESID 4 (L): N 119.878 119.878 121.305 -1.427 RESID 4 (L): HA 4.086 4.086 4.137 -0.051 RESID 4 (L): C 178.328 178.328 178.505 -0.177 RESID 4 (L): CA 58.080 58.080 57.868 0.212 RESID 4 (L): CB 42.693 42.693 41.615 1.077 RESID 4 (L): H 8.801 8.801 7.914 0.887 RESID 5 (E): N 118.960 118.960 117.851 1.109 RESID 5 (E): HA 3.996 3.996 3.983 0.013 RESID 5 (E): C 179.039 179.039 178.666 0.373 RESID 5 (E): CA 60.008 60.008 60.117 -0.109 RESID 5 (E): CB 29.486 29.486 29.473 0.013 RESID 5 (E): H 8.285 8.285 8.554 -0.269 RESID 6 (T): N 116.120 116.120 116.606 -0.486 RESID 6 (T): HA 3.998 3.998 4.007 -0.009 RESID 6 (T): C 176.342 176.342 176.651 -0.309 RESID 6 (T): CA 66.497 66.497 66.597 -0.099 RESID 6 (T): CB 68.598 68.598 68.755 -0.157 RESID 6 (T): H 8.361 8.361 8.138 0.223 RESID 7 (A): N 126.233 126.233 124.247 1.986 RESID 7 (A): HA 4.199 4.199 4.159 0.040 RESID 7 (A): CA 55.685 55.685 54.728 0.957 RESID 7 (A): CB 18.083 18.083 18.516 -0.433 RESID 7 (A): H 8.093 8.093 8.161 -0.068 RESID 8 (M): N 117.521 117.521 118.524 -1.003 RESID 8 (M): HA 3.819 3.819 4.127 -0.308 RESID 8 (M): CA 60.880 60.880 58.755 2.125 RESID 8 (M): CB 34.270 34.270 32.747 1.523 RESID 8 (M): H 8.260 8.260 8.251 0.009 RESID 9 (E): N 117.889 117.889 119.291 -1.402 RESID 9 (E): HA 3.911 3.911 4.032 -0.121 RESID 9 (E): C 178.952 178.952 178.366 0.586 RESID 9 (E): CA 59.875 59.875 59.720 0.155 RESID 9 (E): CB 29.650 29.650 29.183 0.467 RESID 9 (E): H 8.277 8.277 8.399 -0.122 RESID 10 (T): N 118.101 118.101 116.859 1.242 RESID 10 (T): HA 4.074 4.074 4.053 0.021 RESID 10 (T): C 175.547 175.547 176.542 -0.995 RESID 10 (T): CA 67.390 67.390 66.291 1.099 RESID 10 (T): CB 68.717 68.717 68.374 0.343 RESID 10 (T): H 8.386 8.386 7.433 0.953 RESID 11 (L): N 119.752 119.752 120.773 -1.021 RESID 11 (L): HA 3.942 3.942 4.216 -0.274 RESID 11 (L): C 180.890 180.890 179.124 1.766 RESID 11 (L): CA 59.187 59.187 58.089 1.098 RESID 11 (L): CB 41.810 41.810 41.452 0.358 RESID 11 (L): H 8.133 8.133 7.941 0.192 RESID 12 (I): N 119.545 119.545 120.207 -0.662 RESID 12 (I): HA 3.930 3.930 3.733 0.197 RESID 12 (I): C 177.898 177.898 178.176 -0.278 RESID 12 (I): CA 65.627 65.627 65.359 0.268 RESID 12 (I): CB 39.408 39.408 37.469 1.939 RESID 12 (I): H 7.707 7.707 7.497 0.210 RESID 13 (N): N 121.759 121.759 118.580 3.179 RESID 13 (N): HA 4.556 4.556 4.488 0.068 RESID 13 (N): C 178.891 178.891 178.158 0.733 RESID 13 (N): CA 56.390 56.390 56.236 0.154 RESID 13 (N): CB 37.952 37.952 38.174 -0.222 RESID 13 (N): H 9.099 9.099 7.970 1.129 RESID 14 (V): N 120.595 120.595 117.911 2.684 RESID 14 (V): HA 3.815 3.815 3.558 0.257 RESID 14 (V): C 177.122 177.122 177.412 -0.290 RESID 14 (V): CA 66.438 66.438 66.275 0.163 RESID 14 (V): CB 31.745 31.745 31.678 0.067 RESID 14 (V): H 8.982 8.982 7.978 1.004 RESID 15 (F): N 117.585 117.585 121.783 -4.198 RESID 15 (F): HA 3.464 3.464 4.009 -0.545 RESID 15 (F): C 177.288 177.288 177.114 0.174 RESID 15 (F): CA 62.665 62.665 62.413 0.252 RESID 15 (F): CB 39.294 39.294 39.263 0.031 RESID 15 (F): H 6.989 6.989 8.540 -1.551 RESID 16 (H): N 114.928 114.928 120.558 -5.630 RESID 16 (H): HA 4.792 4.792 4.157 0.635 RESID 16 (H): C 177.242 177.242 177.250 -0.008 RESID 16 (H): CA 58.296 58.296 60.197 -1.901 RESID 16 (H): CB 28.385 28.385 30.347 -1.962 RESID 16 (H): H 7.815 7.815 8.788 -0.973 RESID 17 (A): N 123.335 123.335 121.247 2.088 RESID 17 (A): HA 4.029 4.029 3.880 0.149 RESID 17 (A): C 178.803 178.803 179.626 -0.823 RESID 17 (A): CA 54.061 54.061 55.003 -0.942 RESID 17 (A): CB 17.780 17.780 17.979 -0.199 RESID 17 (A): H 8.109 8.109 8.250 -0.141 RESID 18 (H): N 113.591 113.591 117.112 -3.521 RESID 18 (H): HA 4.378 4.378 4.185 0.193 RESID 18 (H): C 175.536 175.536 178.119 -2.583 RESID 18 (H): CA 57.392 57.392 58.676 -1.284 RESID 18 (H): CB 32.540 32.540 29.282 3.258 RESID 18 (H): H 7.049 7.049 8.261 -1.212 RESID 19 (S): N 113.634 113.634 114.228 -0.594 RESID 19 (S): HA 3.656 3.656 4.069 -0.413 RESID 19 (S): C 176.740 176.740 176.455 0.285 RESID 19 (S): CA 61.272 61.272 60.822 0.450 RESID 19 (S): CB 61.235 61.235 62.830 -1.595 RESID 19 (S): H 8.465 8.465 7.993 0.472 RESID 20 (G): N 111.629 111.629 110.100 1.529 RESID 20 (G): C 173.486 173.486 175.220 -1.734 RESID 20 (G): CA 45.321 45.321 45.977 -0.656 RESID 20 (G): H 7.756 7.756 7.809 -0.053 RESID 21 (K): N 122.117 122.117 120.794 1.323 RESID 21 (K): HA 3.908 3.908 4.015 -0.107 RESID 21 (K): C 177.124 177.124 177.191 -0.067 RESID 21 (K): CA 59.398 59.398 58.386 1.012 RESID 21 (K): CB 32.631 32.631 32.864 -0.233 RESID 21 (K): H 7.206 7.206 7.773 -0.567 RESID 22 (E): N 115.840 115.840 118.277 -2.437 RESID 22 (E): HA 4.656 4.656 4.453 0.203 RESID 22 (E): CA 54.156 54.156 55.275 -1.119 RESID 22 (E): CB 33.103 33.103 32.653 0.450 RESID 22 (E): H 9.370 9.370 7.387 1.983 RESID 23 (G): CA 45.829 45.829 45.071 0.758 RESID 25 (K): HA 4.285 4.285 3.922 0.363 RESID 25 (K): C 176.297 176.297 177.603 -1.306 RESID 25 (K): CA 57.916 57.916 59.065 -1.149 RESID 25 (K): CB 31.257 31.257 32.422 -1.165 RESID 26 (Y): N 119.946 119.946 115.533 4.413 RESID 26 (Y): HA 4.663 4.663 4.303 0.360 RESID 26 (Y): C 173.587 173.587 176.644 -3.057 RESID 26 (Y): CA 56.230 56.230 59.715 -3.485 RESID 26 (Y): CB 37.961 37.961 38.343 -0.382 RESID 26 (Y): H 9.450 9.450 7.940 1.510 RESID 27 (K): N 114.809 114.809 117.506 -2.697 RESID 27 (K): HA 5.106 5.106 4.584 0.522 RESID 27 (K): C 174.574 174.574 174.920 -0.346 RESID 27 (K): CA 54.987 54.987 55.180 -0.193 RESID 27 (K): CB 38.777 38.777 35.108 3.669 RESID 27 (K): H 7.104 7.104 7.404 -0.300 RESID 28 (L): N 125.814 125.814 124.682 1.132 RESID 28 (L): HA 5.162 5.162 4.670 0.492 RESID 28 (L): C 175.852 175.852 175.159 0.693 RESID 28 (L): CA 52.752 52.752 53.731 -0.979 RESID 28 (L): CB 42.998 42.998 44.814 -1.816 RESID 28 (L): H 9.759 9.759 8.678 1.081 RESID 29 (S): N 120.926 120.926 119.161 1.765 RESID 29 (S): HA 4.552 4.552 4.710 -0.158 RESID 29 (S): C 174.361 174.361 175.402 -1.041 RESID 29 (S): CA 56.290 56.290 56.526 -0.236 RESID 29 (S): CB 65.304 65.304 65.472 -0.168 RESID 29 (S): H 9.919 9.919 8.066 1.853 RESID 30 (K): N 120.307 120.307 127.491 -7.184 RESID 30 (K): HA 3.838 3.838 3.986 -0.148 RESID 30 (K): C 177.758 177.758 178.020 -0.262 RESID 30 (K): CA 61.317 61.317 59.833 1.484 RESID 30 (K): CB 32.135 32.135 32.405 -0.270 RESID 30 (K): H 8.874 8.874 9.023 -0.149 RESID 31 (K): N 118.292 118.292 118.684 -0.392 RESID 31 (K): HA 3.904 3.904 3.980 -0.076 RESID 31 (K): C 178.651 178.651 178.623 0.028 RESID 31 (K): CA 59.383 59.383 60.071 -0.688 RESID 31 (K): CB 33.096 33.096 32.177 0.919 RESID 31 (K): H 7.940 7.940 7.763 0.177 RESID 32 (E): N 119.337 119.337 119.397 -0.060 RESID 32 (E): HA 3.907 3.907 4.191 -0.284 RESID 32 (E): C 178.422 178.422 179.383 -0.961 RESID 32 (E): CA 58.785 58.785 59.096 -0.311 RESID 32 (E): CB 30.997 30.997 29.379 1.618 RESID 32 (E): H 7.535 7.535 7.517 0.018 RESID 33 (L): N 119.503 119.503 121.625 -2.122 RESID 33 (L): HA 3.910 3.910 4.031 -0.121 RESID 33 (L): C 177.573 177.573 178.321 -0.748 RESID 33 (L): CA 57.722 57.722 58.193 -0.471 RESID 33 (L): CB 41.534 41.534 41.967 -0.432 RESID 33 (L): H 9.098 9.098 8.378 0.720 RESID 34 (K): N 119.138 119.138 119.814 -0.676 RESID 34 (K): HA 3.647 3.647 3.964 -0.317 RESID 34 (K): C 177.325 177.325 178.786 -1.461 RESID 34 (K): CA 60.654 60.654 59.264 1.390 RESID 34 (K): CB 32.005 32.005 31.809 0.196 RESID 34 (K): H 8.276 8.276 8.385 -0.109 RESID 35 (E): N 117.517 117.517 119.925 -2.408 RESID 35 (E): HA 3.963 3.963 4.096 -0.133 RESID 35 (E): C 178.742 178.742 179.089 -0.347 RESID 35 (E): CA 59.515 59.515 59.019 0.496 RESID 35 (E): CB 29.050 29.050 29.205 -0.155 RESID 35 (E): H 7.757 7.757 7.703 0.054 RESID 36 (L): N 124.513 124.513 121.297 3.216 RESID 36 (L): HA 2.684 2.684 3.977 -1.293 RESID 36 (L): C 178.503 178.503 178.161 0.342 RESID 36 (L): CA 59.820 59.820 58.051 1.769 RESID 36 (L): CB 41.987 41.987 41.616 0.371 RESID 36 (L): H 8.336 8.336 8.091 0.245 RESID 37 (L): N 118.901 118.901 119.476 -0.575 RESID 37 (L): HA 3.725 3.725 4.044 -0.319 RESID 37 (L): C 178.529 178.529 178.841 -0.312 RESID 37 (L): CA 58.365 58.365 58.075 0.290 RESID 37 (L): CB 41.793 41.793 41.631 0.162 RESID 37 (L): H 8.696 8.696 8.607 0.089 RESID 38 (Q): N 114.582 114.582 118.246 -3.664 RESID 38 (Q): HA 3.959 3.959 4.065 -0.106 RESID 38 (Q): C 177.534 177.534 177.895 -0.361 RESID 38 (Q): CA 58.597 58.597 58.757 -0.160 RESID 38 (Q): CB 29.202 29.202 28.496 0.706 RESID 38 (Q): H 8.535 8.535 8.315 0.220 RESID 39 (T): N 110.032 110.032 113.299 -3.267 RESID 39 (T): HA 4.241 4.241 4.232 0.009 RESID 39 (T): C 176.324 176.324 176.061 0.263 RESID 39 (T): CA 64.792 64.792 65.737 -0.945 RESID 39 (T): CB 70.020 70.020 69.047 0.972 RESID 39 (T): H 7.874 7.874 7.701 0.173 RESID 40 (E): N 117.312 117.312 118.983 -1.671 RESID 40 (E): HA 4.761 4.761 4.287 0.474 RESID 40 (E): C 177.746 177.746 176.897 0.849 RESID 40 (E): CA 56.382 56.382 57.130 -0.748 RESID 40 (E): CB 31.675 31.675 30.236 1.439 RESID 40 (E): H 8.453 8.453 8.113 0.340 RESID 41 (L): N 121.084 121.084 121.691 -0.607 RESID 41 (L): HA 5.012 5.012 4.564 0.448 RESID 41 (L): C 176.802 176.802 177.990 -1.188 RESID 41 (L): CA 52.675 52.675 54.002 -1.327 RESID 41 (L): CB 43.709 43.709 43.704 0.005 RESID 41 (L): H 7.676 7.676 7.954 -0.278 RESID 42 (S): N 116.572 116.572 122.285 -5.713 RESID 42 (S): HA 4.042 4.042 4.125 -0.083 RESID 42 (S): CA 61.686 61.686 61.037 0.649 RESID 42 (S): CB 62.736 62.736 62.849 -0.113 RESID 42 (S): H 8.259 8.259 9.027 -0.768 RESID 43 (G): N 111.411 111.411 108.982 2.429 RESID 43 (G): C 175.539 175.539 176.476 -0.937 RESID 43 (G): CA 46.183 46.183 46.703 -0.520 RESID 43 (G): H 8.856 8.856 8.477 0.379 RESID 44 (F): N 122.411 122.411 124.101 -1.690 RESID 44 (F): HA 4.346 4.346 4.047 0.299 RESID 44 (F): C 176.886 176.886 177.182 -0.296 RESID 44 (F): CA 59.861 59.861 61.581 -1.720 RESID 44 (F): CB 39.639 39.639 39.232 0.407 RESID 44 (F): H 7.966 7.966 8.051 -0.085 RESID 45 (L): N 119.373 119.373 119.204 0.169 RESID 45 (L): HA 3.911 3.911 4.045 -0.134 RESID 45 (L): C 178.141 178.141 177.777 0.364 RESID 45 (L): CA 56.394 56.394 57.441 -1.048 RESID 45 (L): CB 41.920 41.920 41.249 0.671 RESID 45 (L): H 8.175 8.175 8.438 -0.263 RESID 46 (D): N 119.841 119.841 118.070 1.771 RESID 46 (D): HA 4.365 4.365 4.551 -0.186 RESID 46 (D): C 176.755 176.755 177.107 -0.352 RESID 46 (D): CA 55.543 55.543 54.490 1.052 RESID 46 (D): CB 40.858 40.858 39.981 0.877 RESID 46 (D): H 8.305 8.305 8.159 0.146 RESID 47 (A): N 120.823 120.823 122.524 -1.701 RESID 47 (A): HA 4.143 4.143 3.968 0.175 RESID 47 (A): C 177.771 177.771 177.307 0.464 RESID 47 (A): CA 52.886 52.886 52.441 0.445 RESID 47 (A): CB 18.707 18.707 17.579 1.128 RESID 47 (A): H 7.569 7.569 7.435 0.134 RESID 48 (Q): N 116.276 116.276 118.811 -2.535 RESID 48 (Q): HA 4.114 4.114 4.160 -0.046 RESID 48 (Q): CA 55.241 55.241 55.517 -0.276 RESID 48 (Q): CB 28.419 28.419 29.108 -0.689 RESID 48 (Q): H 7.630 7.630 7.704 -0.074 RESID 49 (K): HA 4.110 4.110 3.982 0.128 RESID 49 (K): C 176.043 176.043 178.052 -2.009 RESID 49 (K): CA 56.708 56.708 59.328 -2.620 RESID 49 (K): CB 32.161 32.161 31.812 0.349 RESID 50 (D): N 118.661 118.661 121.033 -2.372 RESID 50 (D): HA 4.612 4.612 4.356 0.256 RESID 50 (D): C 176.379 176.379 178.591 -2.212 RESID 50 (D): CA 53.995 53.995 56.844 -2.849 RESID 50 (D): CB 41.931 41.931 39.823 2.108 RESID 50 (D): H 8.000 8.000 8.270 -0.270 RESID 51 (V): N 121.056 121.056 120.375 0.681 RESID 51 (V): HA 3.958 3.958 3.533 0.425 RESID 51 (V): C 176.124 176.124 177.946 -1.822 RESID 51 (V): CA 63.570 63.570 66.314 -2.744 RESID 51 (V): CB 32.255 32.255 31.638 0.617 RESID 51 (V): H 8.241 8.241 8.025 0.216 RESID 52 (D): N 121.216 121.216 120.309 0.907 RESID 52 (D): HA 4.754 4.754 4.357 0.397 RESID 52 (D): C 176.362 176.362 178.367 -2.005 RESID 52 (D): CA 53.842 53.842 57.254 -3.412 RESID 52 (D): CB 40.388 40.388 39.833 0.555 RESID 52 (D): H 8.436 8.436 8.217 0.219 RESID 53 (A): N 123.401 123.401 122.779 0.622 RESID 53 (A): HA 3.924 3.924 4.096 -0.172 RESID 53 (A): C 179.199 179.199 179.332 -0.133 RESID 53 (A): CA 55.207 55.207 54.713 0.494 RESID 53 (A): CB 19.297 19.297 18.145 1.153 RESID 53 (A): H 7.781 7.781 7.946 -0.165 RESID 54 (V): N 116.110 116.110 118.886 -2.776 RESID 54 (V): HA 3.449 3.449 3.568 -0.119 RESID 54 (V): C 176.334 176.334 176.992 -0.658 RESID 54 (V): CA 66.250 66.250 65.958 0.292 RESID 54 (V): CB 30.937 30.937 31.671 -0.734 RESID 54 (V): H 8.306 8.306 7.962 0.344 RESID 55 (D): N 120.466 120.466 119.489 0.977 RESID 55 (D): HA 4.153 4.153 4.407 -0.254 RESID 55 (D): C 178.319 178.319 178.241 0.078 RESID 55 (D): CA 57.583 57.583 57.232 0.351 RESID 55 (D): CB 40.838 40.838 40.490 0.347 RESID 55 (D): H 7.689 7.689 8.041 -0.352 RESID 56 (K): N 119.074 119.074 118.605 0.469 RESID 56 (K): HA 3.966 3.966 4.090 -0.124 RESID 56 (K): C 178.703 178.703 179.106 -0.403 RESID 56 (K): CA 58.769 58.769 59.108 -0.338 RESID 56 (K): CB 32.441 32.441 32.402 0.039 RESID 56 (K): H 7.645 7.645 7.398 0.247 RESID 57 (V): N 119.756 119.756 116.839 2.917 RESID 57 (V): HA 3.719 3.719 3.884 -0.165 RESID 57 (V): C 177.546 177.546 177.268 0.278 RESID 57 (V): CA 65.891 65.891 64.827 1.064 RESID 57 (V): CB 31.639 31.639 31.184 0.455 RESID 57 (V): H 7.933 7.933 8.220 -0.287 RESID 58 (M): N 118.541 118.541 121.156 -2.615 RESID 58 (M): HA 3.928 3.928 3.974 -0.046 RESID 58 (M): C 176.937 176.937 177.843 -0.906 RESID 58 (M): CA 58.527 58.527 59.632 -1.105 RESID 58 (M): CB 31.330 31.330 32.131 -0.801 RESID 58 (M): H 8.443 8.443 7.930 0.513 RESID 59 (K): N 116.084 116.084 117.126 -1.042 RESID 59 (K): HA 3.915 3.915 3.967 -0.052 RESID 59 (K): C 178.797 178.797 177.876 0.921 RESID 59 (K): CA 58.934 58.934 59.280 -0.346 RESID 59 (K): CB 32.476 32.476 32.024 0.452 RESID 59 (K): H 7.639 7.639 7.571 0.068 RESID 60 (E): N 117.190 117.190 118.402 -1.212 RESID 60 (E): HA 4.029 4.029 4.090 -0.061 RESID 60 (E): C 178.130 178.130 178.556 -0.426 RESID 60 (E): CA 58.244 58.244 58.504 -0.260 RESID 60 (E): CB 29.912 29.912 29.606 0.306 RESID 60 (E): H 7.615 7.615 7.472 0.143 RESID 61 (L): N 116.051 116.051 117.360 -1.309 RESID 61 (L): HA 4.348 4.348 4.137 0.211 RESID 61 (L): C 178.840 178.840 177.734 1.106 RESID 61 (L): CA 55.238 55.238 56.378 -1.140 RESID 61 (L): CB 44.032 44.032 42.449 1.583 RESID 61 (L): H 8.051 8.051 7.605 0.446 RESID 62 (D): N 116.893 116.893 118.075 -1.182 RESID 62 (D): HA 4.687 4.687 4.758 -0.071 RESID 62 (D): C 176.520 176.520 176.210 0.310 RESID 62 (D): CA 53.378 53.378 53.188 0.190 RESID 62 (D): CB 38.836 38.836 41.531 -2.695 RESID 62 (D): H 8.037 8.037 7.951 0.086 RESID 63 (E): N 129.208 129.208 124.504 4.704 RESID 63 (E): HA 4.035 4.035 3.990 0.045 RESID 63 (E): C 177.453 177.453 178.018 -0.565 RESID 63 (E): CA 58.563 58.563 58.358 0.206 RESID 63 (E): CB 30.373 30.373 29.904 0.469 RESID 63 (E): H 8.367 8.367 8.568 -0.201 RESID 64 (N): N 112.618 112.618 117.683 -5.065 RESID 64 (N): HA 4.728 4.728 4.509 0.219 RESID 64 (N): C 176.408 176.408 176.413 -0.005 RESID 64 (N): CA 51.871 51.871 54.605 -2.733 RESID 64 (N): CB 37.189 37.189 38.697 -1.508 RESID 64 (N): H 8.003 8.003 8.529 -0.526 RESID 65 (G): N 109.111 109.111 106.665 2.446 RESID 65 (G): C 174.875 174.875 174.905 -0.030 RESID 65 (G): CA 47.387 47.387 46.099 1.288 RESID 65 (G): H 7.559 7.559 8.383 -0.824 RESID 66 (D): N 119.196 119.196 119.522 -0.326 RESID 66 (D): HA 4.530 4.530 4.403 0.127 RESID 66 (D): C 177.275 177.275 177.674 -0.399 RESID 66 (D): CA 53.200 53.200 54.255 -1.054 RESID 66 (D): CB 40.371 40.371 40.270 0.101 RESID 66 (D): H 8.130 8.130 7.880 0.250 RESID 67 (G): N 113.254 113.254 108.345 4.909 RESID 67 (G): C 172.520 172.520 173.530 -1.010 RESID 67 (G): CA 45.550 45.550 44.716 0.834 RESID 67 (G): H 10.301 10.301 8.023 2.278 RESID 68 (E): N 117.002 117.002 121.009 -4.007 RESID 68 (E): HA 4.805 4.805 4.495 0.310 RESID 68 (E): C 175.151 175.151 175.382 -0.231 RESID 68 (E): CA 54.428 54.428 55.398 -0.970 RESID 68 (E): CB 36.146 36.146 31.718 4.428 RESID 68 (E): H 7.739 7.739 8.852 -1.113 RESID 69 (V): N 125.146 125.146 125.523 -0.377 RESID 69 (V): HA 5.235 5.235 4.605 0.630 RESID 69 (V): C 175.901 175.901 174.706 1.195 RESID 69 (V): CA 61.072 61.072 61.446 -0.374 RESID 69 (V): H 9.408 9.408 8.287 1.121 RESID 70 (D): N 129.208 129.208 125.199 4.009 RESID 70 (D): HA 5.146 5.146 4.976 0.170 RESID 70 (D): C 174.952 174.952 176.453 -1.501 RESID 70 (D): CA 52.410 52.410 52.281 0.129 RESID 70 (D): CB 41.555 41.555 44.038 -2.483 RESID 70 (D): H 9.119 9.119 7.980 1.139 RESID 71 (F): N 118.382 118.382 124.057 -5.675 RESID 71 (F): HA 2.903 2.903 3.679 -0.776 RESID 71 (F): C 176.522 176.522 177.086 -0.564 RESID 71 (F): CA 63.578 63.578 62.171 1.407 RESID 71 (F): CB 39.374 39.374 39.096 0.278 RESID 71 (F): H 8.963 8.963 8.854 0.109 RESID 72 (Q): N 116.673 116.673 117.729 -1.056 RESID 72 (Q): HA 3.692 3.692 3.937 -0.245 RESID 72 (Q): C 178.083 178.083 178.241 -0.158 RESID 72 (Q): CA 59.574 59.574 59.705 -0.130 RESID 72 (Q): CB 28.265 28.265 28.090 0.175 RESID 72 (Q): H 8.037 8.037 8.933 -0.896 RESID 73 (E): N 120.169 120.169 119.527 0.642 RESID 73 (E): HA 4.093 4.093 4.011 0.082 RESID 73 (E): C 178.561 178.561 178.768 -0.207 RESID 73 (E): CA 58.482 58.482 59.020 -0.538 RESID 73 (E): CB 30.260 30.260 29.575 0.685 RESID 73 (E): H 8.309 8.309 7.758 0.551 RESID 74 (Y): N 121.466 121.466 121.552 -0.086 RESID 74 (Y): HA 4.101 4.101 4.105 -0.004 RESID 74 (Y): C 176.482 176.482 177.373 -0.891 RESID 74 (Y): CA 59.609 59.609 61.600 -1.991 RESID 74 (Y): CB 37.748 37.748 38.559 -0.810 RESID 74 (Y): H 8.343 8.343 8.225 0.118 RESID 75 (V): N 120.342 120.342 118.974 1.368 RESID 75 (V): HA 2.901 2.901 3.428 -0.527 RESID 75 (V): C 176.555 176.555 177.459 -0.904 RESID 75 (V): CA 66.186 66.186 66.604 -0.418 RESID 75 (V): CB 30.737 30.737 31.705 -0.968 RESID 75 (V): H 8.091 8.091 7.913 0.178 RESID 76 (V): N 120.251 120.251 117.609 2.642 RESID 76 (V): HA 3.426 3.426 3.721 -0.295 RESID 76 (V): C 178.699 178.699 177.328 1.371 RESID 76 (V): CA 66.793 66.793 65.302 1.491 RESID 76 (V): CB 31.213 31.213 30.745 0.468 RESID 76 (V): H 7.112 7.112 7.262 -0.150 RESID 77 (L): N 120.890 120.890 121.232 -0.342 RESID 77 (L): HA 4.025 4.025 3.964 0.061 RESID 77 (L): C 177.341 177.341 178.801 -1.460 RESID 77 (L): CA 57.770 57.770 57.819 -0.049 RESID 77 (L): CB 40.531 40.531 41.831 -1.300 RESID 77 (L): H 6.855 6.855 7.828 -0.973 RESID 78 (V): N 116.928 116.928 115.150 1.778 RESID 78 (V): HA 3.133 3.133 3.601 -0.468 RESID 78 (V): C 179.122 179.122 177.426 1.696 RESID 78 (V): CA 66.706 66.706 65.334 1.372 RESID 78 (V): CB 31.498 31.498 30.308 1.190 RESID 78 (V): H 7.537 7.537 7.958 -0.421 RESID 79 (A): N 124.419 124.419 123.647 0.772 RESID 79 (A): HA 3.675 3.675 3.961 -0.286 RESID 79 (A): C 178.181 178.181 179.063 -0.882 RESID 79 (A): CA 55.995 55.995 54.847 1.148 RESID 79 (A): CB 17.776 17.776 18.017 -0.241 RESID 79 (A): H 8.957 8.957 7.414 1.543 RESID 80 (A): N 120.115 120.115 121.109 -0.994 RESID 80 (A): HA 4.043 4.043 4.050 -0.007 RESID 80 (A): C 181.807 181.807 179.703 2.104 RESID 80 (A): CA 55.227 55.227 54.796 0.431 RESID 80 (A): CB 17.980 17.980 18.333 -0.353 RESID 80 (A): H 7.741 7.741 7.585 0.156 RESID 81 (L): N 119.224 119.224 118.019 1.205 RESID 81 (L): HA 4.027 4.027 3.998 0.029 RESID 81 (L): C 179.136 179.136 179.677 -0.541 RESID 81 (L): CA 57.433 57.433 57.877 -0.444 RESID 81 (L): CB 41.522 41.522 41.538 -0.016 RESID 81 (L): H 8.560 8.560 7.603 0.957 RESID 82 (T): N 120.053 120.053 116.618 3.435 RESID 82 (T): HA 3.872 3.872 3.924 -0.052 RESID 82 (T): C 176.529 176.529 176.657 -0.128 RESID 82 (T): CA 68.249 68.249 66.549 1.700 RESID 82 (T): CB 67.693 67.693 68.177 -0.484 RESID 82 (T): H 8.469 8.469 8.116 0.353 RESID 83 (V): N 122.690 122.690 120.119 2.571 RESID 83 (V): HA 3.705 3.705 3.636 0.069 RESID 83 (V): C 177.733 177.733 177.134 0.599 RESID 83 (V): CA 67.323 67.323 66.265 1.058 RESID 83 (V): CB 31.789 31.789 31.391 0.398 RESID 83 (V): H 8.166 8.166 7.465 0.701 RESID 84 (A): N 121.367 121.367 122.054 -0.687 RESID 84 (A): HA 4.136 4.136 4.083 0.053 RESID 84 (A): C 180.067 180.067 179.669 0.398 RESID 84 (A): CA 55.212 55.212 55.311 -0.099 RESID 84 (A): CB 17.784 17.784 18.230 -0.446 RESID 84 (A): H 7.801 7.801 7.920 -0.119 RESID 85 (M): N 119.810 119.810 117.185 2.625 RESID 85 (M): HA 4.014 4.014 4.286 -0.272 RESID 85 (M): C 177.664 177.664 178.430 -0.766 RESID 85 (M): CA 58.977 58.977 57.538 1.439 RESID 85 (M): CB 33.632 33.632 31.186 2.446 RESID 85 (M): H 8.339 8.339 7.818 0.521 RESID 86 (N): N 119.167 119.167 118.545 0.622 RESID 86 (N): HA 4.184 4.184 4.474 -0.290 RESID 86 (N): C 176.387 176.387 177.798 -1.411 RESID 86 (N): CA 57.472 57.472 56.654 0.819 RESID 86 (N): CB 39.739 39.739 38.256 1.483 RESID 86 (N): H 8.371 8.371 7.856 0.515 RESID 87 (N): N 116.751 116.751 118.515 -1.764 RESID 87 (N): HA 4.402 4.402 4.564 -0.162 RESID 87 (N): C 176.573 176.573 177.824 -1.251 RESID 87 (N): CA 55.092 55.092 56.122 -1.030 RESID 87 (N): CB 37.756 37.756 38.745 -0.989 RESID 87 (N): H 8.117 8.117 7.773 0.344 RESID 88 (F): N 119.016 119.016 121.006 -1.990 RESID 88 (F): HA 4.287 4.287 4.224 0.063 RESID 88 (F): C 176.952 176.952 177.861 -0.909 RESID 88 (F): CA 59.797 59.797 61.320 -1.523 RESID 88 (F): CB 38.996 38.996 39.360 -0.364 RESID 88 (F): H 7.894 7.894 8.483 -0.589 RESID 89 (F): N 117.551 117.551 120.788 -3.237 RESID 89 (F): HA 4.202 4.202 4.106 0.096 RESID 89 (F): C 176.774 176.774 177.641 -0.867 RESID 89 (F): CA 59.363 59.363 62.195 -2.832 RESID 89 (F): CB 39.596 39.596 39.278 0.318 RESID 89 (F): H 7.992 7.992 9.098 -1.106 RESID 90 (W): N 118.708 118.708 119.172 -0.464 RESID 90 (W): HA 4.508 4.508 4.286 0.222 RESID 90 (W): C 176.595 176.595 176.770 -0.175 RESID 90 (W): CA 57.796 57.796 60.084 -2.288 RESID 90 (W): CB 29.647 29.647 29.317 0.330 RESID 90 (W): H 7.940 7.940 7.769 0.171 RESID 91 (E): N 120.380 120.380 115.278 5.102 RESID 91 (E): HA 4.160 4.160 3.932 0.228 RESID 91 (E): CA 57.098 57.098 57.708 -0.610 RESID 91 (E): CB 29.881 29.881 29.355 0.527 RESID 91 (E): H 7.866 7.866 7.597 0.269 RESID 92 (N): HA 4.664 4.664 4.535 0.129 RESID 92 (N): C 173.973 173.973 174.008 -0.035 RESID 92 (N): CA 53.122 53.122 52.451 0.671 RESID 92 (N): CB 39.144 39.144 39.482 -0.338 N HA C CA CB H RESID 3 (E): 0.595 0.097 0.340 1.011 0.011 0.619 RESID 4 (L): -1.427 -0.051 -0.177 0.212 1.077 0.887 RESID 5 (E): 1.109 0.013 0.373 -0.109 0.013 -0.269 RESID 6 (T): -0.486 -0.009 -0.309 -0.099 -0.157 0.223 RESID 7 (A): 1.986 0.040 ----- 0.957 -0.433 -0.068 RESID 8 (M): -1.003 -0.308 ----- 2.125 1.523 0.009 RESID 9 (E): -1.402 -0.121 0.586 0.155 0.467 -0.122 RESID 10 (T): 1.242 0.021 -0.995 1.099 0.343 0.953 RESID 11 (L): -1.021 -0.274 1.766 1.098 0.358 0.192 RESID 12 (I): -0.662 0.197 -0.278 0.268 1.939 0.210 RESID 13 (N): 3.179 0.068 0.733 0.154 -0.222 1.129 RESID 14 (V): 2.684 0.257 -0.290 0.163 0.067 1.004 RESID 15 (F): -4.198 -0.545 0.174 0.252 0.031 -1.551 RESID 16 (H): -5.630 0.635 -0.008 -1.901 -1.962 -0.973 RESID 17 (A): 2.088 0.149 -0.823 -0.942 -0.199 -0.141 RESID 18 (H): -3.521 0.193 -2.583 -1.284 3.258 -1.212 RESID 19 (S): -0.594 -0.413 0.285 0.450 -1.595 0.472 RESID 20 (G): 1.529 ----- -1.734 -0.656 ----- -0.053 RESID 21 (K): 1.323 -0.107 -0.067 1.012 -0.233 -0.567 RESID 22 (E): -2.437 0.203 ----- -1.119 0.450 1.983 RESID 23 (G): ----- ----- ----- 0.758 ----- ----- RESID 25 (K): ----- 0.363 -1.306 -1.149 -1.165 ----- RESID 26 (Y): 4.413 0.360 -3.057 -3.485 -0.382 1.510 RESID 27 (K): -2.697 0.522 -0.346 -0.193 3.669 -0.300 RESID 28 (L): 1.132 0.492 0.693 -0.979 -1.816 1.081 RESID 29 (S): 1.765 -0.158 -1.041 -0.236 -0.168 1.853 RESID 30 (K): -7.184 -0.148 -0.262 1.484 -0.270 -0.149 RESID 31 (K): -0.392 -0.076 0.028 -0.688 0.919 0.177 RESID 32 (E): -0.060 -0.284 -0.961 -0.311 1.618 0.018 RESID 33 (L): -2.122 -0.121 -0.748 -0.471 -0.432 0.720 RESID 34 (K): -0.676 -0.317 -1.461 1.390 0.196 -0.109 RESID 35 (E): -2.408 -0.133 -0.347 0.496 -0.155 0.054 RESID 36 (L): 3.216 -1.293 0.342 1.769 0.371 0.245 RESID 37 (L): -0.575 -0.319 -0.312 0.290 0.162 0.089 RESID 38 (Q): -3.664 -0.106 -0.361 -0.160 0.706 0.220 RESID 39 (T): -3.267 0.009 0.263 -0.945 0.972 0.173 RESID 40 (E): -1.671 0.474 0.849 -0.748 1.439 0.340 RESID 41 (L): -0.607 0.448 -1.188 -1.327 0.005 -0.278 RESID 42 (S): -5.713 -0.083 ----- 0.649 -0.113 -0.768 RESID 43 (G): 2.429 ----- -0.937 -0.520 ----- 0.379 RESID 44 (F): -1.690 0.299 -0.296 -1.720 0.407 -0.085 RESID 45 (L): 0.169 -0.134 0.364 -1.048 0.671 -0.263 RESID 46 (D): 1.771 -0.186 -0.352 1.052 0.877 0.146 RESID 47 (A): -1.701 0.175 0.464 0.445 1.128 0.134 RESID 48 (Q): -2.535 -0.046 ----- -0.276 -0.689 -0.074 RESID 49 (K): ----- 0.128 -2.009 -2.620 0.349 ----- RESID 50 (D): -2.372 0.256 -2.212 -2.849 2.108 -0.270 RESID 51 (V): 0.681 0.425 -1.822 -2.744 0.617 0.216 RESID 52 (D): 0.907 0.397 -2.005 -3.412 0.555 0.219 RESID 53 (A): 0.622 -0.172 -0.133 0.494 1.153 -0.165 RESID 54 (V): -2.776 -0.119 -0.658 0.292 -0.734 0.344 RESID 55 (D): 0.977 -0.254 0.078 0.351 0.347 -0.352 RESID 56 (K): 0.469 -0.124 -0.403 -0.338 0.039 0.247 RESID 57 (V): 2.917 -0.165 0.278 1.064 0.455 -0.287 RESID 58 (M): -2.615 -0.046 -0.906 -1.105 -0.801 0.513 RESID 59 (K): -1.042 -0.052 0.921 -0.346 0.452 0.068 RESID 60 (E): -1.212 -0.061 -0.426 -0.260 0.306 0.143 RESID 61 (L): -1.309 0.211 1.106 -1.140 1.583 0.446 RESID 62 (D): -1.182 -0.071 0.310 0.190 -2.695 0.086 RESID 63 (E): 4.704 0.045 -0.565 0.206 0.469 -0.201 RESID 64 (N): -5.065 0.219 -0.005 -2.733 -1.508 -0.526 RESID 65 (G): 2.446 ----- -0.030 1.288 ----- -0.824 RESID 66 (D): -0.326 0.127 -0.399 -1.054 0.101 0.250 RESID 67 (G): 4.909 ----- -1.010 0.834 ----- 2.278 RESID 68 (E): -4.007 0.310 -0.231 -0.970 4.428 -1.113 RESID 69 (V): -0.377 0.630 1.195 -0.374 ----- 1.121 RESID 70 (D): 4.009 0.170 -1.501 0.129 -2.483 1.139 RESID 71 (F): -5.675 -0.776 -0.564 1.407 0.278 0.109 RESID 72 (Q): -1.056 -0.245 -0.158 -0.130 0.175 -0.896 RESID 73 (E): 0.642 0.082 -0.207 -0.538 0.685 0.551 RESID 74 (Y): -0.086 -0.004 -0.891 -1.991 -0.810 0.118 RESID 75 (V): 1.368 -0.527 -0.904 -0.418 -0.968 0.178 RESID 76 (V): 2.642 -0.295 1.371 1.491 0.468 -0.150 RESID 77 (L): -0.342 0.061 -1.460 -0.049 -1.300 -0.973 RESID 78 (V): 1.778 -0.468 1.696 1.372 1.190 -0.421 RESID 79 (A): 0.772 -0.286 -0.882 1.148 -0.241 1.543 RESID 80 (A): -0.994 -0.007 2.104 0.431 -0.353 0.156 RESID 81 (L): 1.205 0.029 -0.541 -0.444 -0.016 0.957 RESID 82 (T): 3.435 -0.052 -0.128 1.700 -0.484 0.353 RESID 83 (V): 2.571 0.069 0.599 1.058 0.398 0.701 RESID 84 (A): -0.687 0.053 0.398 -0.099 -0.446 -0.119 RESID 85 (M): 2.625 -0.272 -0.766 1.439 2.446 0.521 RESID 86 (N): 0.622 -0.290 -1.411 0.819 1.483 0.515 RESID 87 (N): -1.764 -0.162 -1.251 -1.030 -0.989 0.344 RESID 88 (F): -1.990 0.063 -0.909 -1.523 -0.364 -0.589 RESID 89 (F): -3.237 0.096 -0.867 -2.832 0.318 -1.106 RESID 90 (W): -0.464 0.222 -0.175 -2.288 0.330 0.171 RESID 91 (E): 5.102 0.228 ----- -0.610 0.527 0.269 RESID 92 (N): ----- 0.129 -0.035 0.671 -0.338 ----- DATA CS_STAT_INFO N RMS: 2.565 ppm Count: 85 Average Difference: 0.258 +/- 2.567 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 95 Average Difference: -0.022 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.997 ppm Count: 83 Average Difference: 0.342 +/- 0.943 ppm DATA CS_STAT_INFO CA RMS: 1.243 ppm Count: 90 Average Difference: 0.217 +/- 1.231 ppm DATA CS_STAT_INFO CB RMS: 1.183 ppm Count: 84 Average Difference: -0.241 +/- 1.165 ppm DATA CS_STAT_INFO HN RMS: 0.706 ppm Count: 85 Average Difference: -0.158 +/- 0.692 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.730 4.730 4.852 -0.122 RESID 2 (S): C 175.229 175.229 175.666 -0.437 RESID 2 (S): CA 57.378 57.378 57.414 -0.036 RESID 2 (S): CB 65.034 65.034 65.840 -0.806 RESID 3 (E): N 123.610 123.610 123.551 0.059 RESID 3 (E): HA 4.117 4.117 4.030 0.087 RESID 3 (E): C 179.399 179.399 178.656 0.743 RESID 3 (E): CA 60.354 60.354 59.310 1.044 RESID 3 (E): CB 29.500 29.500 29.425 0.075 RESID 3 (E): H 9.471 9.471 9.062 0.409 RESID 4 (L): N 119.878 119.878 120.957 -1.079 RESID 4 (L): HA 4.086 4.086 4.080 0.006 RESID 4 (L): C 178.328 178.328 178.250 0.078 RESID 4 (L): CA 58.080 58.080 57.782 0.298 RESID 4 (L): CB 42.693 42.693 41.742 0.951 RESID 4 (L): H 8.801 8.801 7.985 0.816 RESID 5 (E): N 118.960 118.960 118.930 0.030 RESID 5 (E): HA 3.996 3.996 4.004 -0.008 RESID 5 (E): C 179.039 179.039 178.730 0.309 RESID 5 (E): CA 60.008 60.008 59.477 0.531 RESID 5 (E): CB 29.486 29.486 29.536 -0.050 RESID 5 (E): H 8.285 8.285 7.860 0.425 RESID 6 (T): N 116.120 116.120 116.416 -0.296 RESID 6 (T): HA 3.998 3.998 4.043 -0.045 RESID 6 (T): C 176.342 176.342 176.471 -0.129 RESID 6 (T): CA 66.497 66.497 66.336 0.161 RESID 6 (T): CB 68.598 68.598 68.790 -0.192 RESID 6 (T): H 8.361 8.361 8.125 0.236 RESID 7 (A): N 126.233 126.233 124.562 1.671 RESID 7 (A): HA 4.199 4.199 4.130 0.069 RESID 7 (A): CA 55.685 55.685 54.930 0.755 RESID 7 (A): CB 18.083 18.083 18.655 -0.572 RESID 7 (A): H 8.093 8.093 8.057 0.036 RESID 8 (M): N 117.521 117.521 116.030 1.491 RESID 8 (M): HA 3.819 3.819 4.134 -0.315 RESID 8 (M): CA 60.880 60.880 58.836 2.044 RESID 8 (M): CB 34.270 34.270 32.186 2.084 RESID 8 (M): H 8.260 8.260 8.229 0.031 RESID 9 (E): N 117.889 117.889 120.595 -2.706 RESID 9 (E): HA 3.911 3.911 4.015 -0.104 RESID 9 (E): C 178.952 178.952 178.824 0.128 RESID 9 (E): CA 59.875 59.875 59.251 0.624 RESID 9 (E): CB 29.650 29.650 29.157 0.492 RESID 9 (E): H 8.277 8.277 8.132 0.145 RESID 10 (T): N 118.101 118.101 116.858 1.243 RESID 10 (T): HA 4.074 4.074 4.064 0.010 RESID 10 (T): C 175.547 175.547 176.364 -0.817 RESID 10 (T): CA 67.390 67.390 66.817 0.573 RESID 10 (T): CB 68.717 68.717 68.294 0.423 RESID 10 (T): H 8.386 8.386 7.683 0.703 RESID 11 (L): N 119.752 119.752 120.622 -0.870 RESID 11 (L): HA 3.942 3.942 4.154 -0.212 RESID 11 (L): C 180.890 180.890 178.927 1.963 RESID 11 (L): CA 59.187 59.187 58.216 0.971 RESID 11 (L): CB 41.810 41.810 41.389 0.421 RESID 11 (L): H 8.133 8.133 7.814 0.319 RESID 12 (I): N 119.545 119.545 118.864 0.681 RESID 12 (I): HA 3.930 3.930 3.620 0.310 RESID 12 (I): C 177.898 177.898 177.927 -0.029 RESID 12 (I): CA 65.627 65.627 65.319 0.308 RESID 12 (I): CB 39.408 39.408 37.318 2.090 RESID 12 (I): H 7.707 7.707 7.268 0.439 RESID 13 (N): N 121.759 121.759 118.809 2.950 RESID 13 (N): HA 4.556 4.556 4.536 0.020 RESID 13 (N): C 178.891 178.891 177.965 0.926 RESID 13 (N): CA 56.390 56.390 56.240 0.150 RESID 13 (N): CB 37.952 37.952 38.522 -0.570 RESID 13 (N): H 9.099 9.099 8.242 0.857 RESID 14 (V): N 120.595 120.595 116.526 4.069 RESID 14 (V): HA 3.815 3.815 4.021 -0.206 RESID 14 (V): C 177.122 177.122 178.238 -1.116 RESID 14 (V): CA 66.438 66.438 66.389 0.049 RESID 14 (V): CB 31.745 31.745 31.718 0.027 RESID 14 (V): H 8.982 8.982 7.696 1.286 RESID 15 (F): N 117.585 117.585 123.229 -5.644 RESID 15 (F): HA 3.464 3.464 3.986 -0.522 RESID 15 (F): C 177.288 177.288 177.069 0.219 RESID 15 (F): CA 62.665 62.665 62.848 -0.183 RESID 15 (F): CB 39.294 39.294 39.371 -0.077 RESID 15 (F): H 6.989 6.989 8.336 -1.347 RESID 16 (H): N 114.928 114.928 118.311 -3.383 RESID 16 (H): HA 4.792 4.792 4.185 0.607 RESID 16 (H): C 177.242 177.242 177.761 -0.519 RESID 16 (H): CA 58.296 58.296 58.860 -0.564 RESID 16 (H): CB 28.385 28.385 29.880 -1.495 RESID 16 (H): H 7.815 7.815 8.751 -0.936 RESID 17 (A): N 123.335 123.335 121.340 1.995 RESID 17 (A): HA 4.029 4.029 3.947 0.082 RESID 17 (A): C 178.803 178.803 179.466 -0.663 RESID 17 (A): CA 54.061 54.061 55.104 -1.043 RESID 17 (A): CB 17.780 17.780 18.094 -0.314 RESID 17 (A): H 8.109 8.109 8.324 -0.215 RESID 18 (H): N 113.591 113.591 117.240 -3.649 RESID 18 (H): HA 4.378 4.378 4.204 0.174 RESID 18 (H): C 175.536 175.536 177.850 -2.314 RESID 18 (H): CA 57.392 57.392 59.973 -2.581 RESID 18 (H): CB 32.540 32.540 29.436 3.104 RESID 18 (H): H 7.049 7.049 8.395 -1.345 RESID 19 (S): N 113.634 113.634 114.436 -0.802 RESID 19 (S): HA 3.656 3.656 4.085 -0.429 RESID 19 (S): C 176.740 176.740 176.666 0.074 RESID 19 (S): CA 61.272 61.272 60.765 0.507 RESID 19 (S): CB 61.235 61.235 62.793 -1.558 RESID 19 (S): H 8.465 8.465 7.968 0.497 RESID 20 (G): N 111.629 111.629 109.058 2.571 RESID 20 (G): C 173.486 173.486 175.376 -1.890 RESID 20 (G): CA 45.321 45.321 46.060 -0.739 RESID 20 (G): H 7.756 7.756 7.907 -0.151 RESID 21 (K): N 122.117 122.117 120.925 1.192 RESID 21 (K): HA 3.908 3.908 4.004 -0.096 RESID 21 (K): C 177.124 177.124 177.178 -0.054 RESID 21 (K): CA 59.398 59.398 58.416 0.982 RESID 21 (K): CB 32.631 32.631 32.811 -0.180 RESID 21 (K): H 7.206 7.206 7.749 -0.543 RESID 22 (E): N 115.840 115.840 118.329 -2.489 RESID 22 (E): HA 4.656 4.656 4.450 0.206 RESID 22 (E): CA 54.156 54.156 55.506 -1.350 RESID 22 (E): CB 33.103 33.103 32.535 0.568 RESID 22 (E): H 9.370 9.370 7.414 1.956 RESID 23 (G): CA 45.829 45.829 44.677 1.152 RESID 25 (K): HA 4.285 4.285 3.941 0.344 RESID 25 (K): C 176.297 176.297 178.253 -1.956 RESID 25 (K): CA 57.916 57.916 59.103 -1.188 RESID 25 (K): CB 31.257 31.257 32.426 -1.169 RESID 26 (Y): N 119.946 119.946 115.846 4.100 RESID 26 (Y): HA 4.663 4.663 4.327 0.336 RESID 26 (Y): C 173.587 173.587 176.741 -3.154 RESID 26 (Y): CA 56.230 56.230 59.689 -3.459 RESID 26 (Y): CB 37.961 37.961 38.392 -0.431 RESID 26 (Y): H 9.450 9.450 7.974 1.476 RESID 27 (K): N 114.809 114.809 117.773 -2.964 RESID 27 (K): HA 5.106 5.106 4.609 0.497 RESID 27 (K): C 174.574 174.574 174.970 -0.396 RESID 27 (K): CA 54.987 54.987 55.260 -0.273 RESID 27 (K): CB 38.777 38.777 35.043 3.734 RESID 27 (K): H 7.104 7.104 7.406 -0.302 RESID 28 (L): N 125.814 125.814 125.373 0.441 RESID 28 (L): HA 5.162 5.162 4.786 0.376 RESID 28 (L): C 175.852 175.852 175.255 0.597 RESID 28 (L): CA 52.752 52.752 53.807 -1.055 RESID 28 (L): CB 42.998 42.998 44.992 -1.994 RESID 28 (L): H 9.759 9.759 8.687 1.072 RESID 29 (S): N 120.926 120.926 120.252 0.674 RESID 29 (S): HA 4.552 4.552 4.762 -0.210 RESID 29 (S): C 174.361 174.361 174.731 -0.370 RESID 29 (S): CA 56.290 56.290 57.482 -1.192 RESID 29 (S): CB 65.304 65.304 65.457 -0.153 RESID 29 (S): H 9.919 9.919 8.195 1.724 RESID 30 (K): N 120.307 120.307 125.115 -4.808 RESID 30 (K): HA 3.838 3.838 3.977 -0.139 RESID 30 (K): C 177.758 177.758 178.373 -0.615 RESID 30 (K): CA 61.317 61.317 59.796 1.521 RESID 30 (K): CB 32.135 32.135 32.362 -0.227 RESID 30 (K): H 8.874 8.874 9.019 -0.145 RESID 31 (K): N 118.292 118.292 118.135 0.157 RESID 31 (K): HA 3.904 3.904 3.991 -0.087 RESID 31 (K): C 178.651 178.651 178.326 0.325 RESID 31 (K): CA 59.383 59.383 59.528 -0.145 RESID 31 (K): CB 33.096 33.096 31.715 1.381 RESID 31 (K): H 7.940 7.940 8.497 -0.557 RESID 32 (E): N 119.337 119.337 119.511 -0.174 RESID 32 (E): HA 3.907 3.907 4.048 -0.141 RESID 32 (E): C 178.422 178.422 179.224 -0.802 RESID 32 (E): CA 58.785 58.785 59.183 -0.398 RESID 32 (E): CB 30.997 30.997 29.378 1.619 RESID 32 (E): H 7.535 7.535 7.505 0.030 RESID 33 (L): N 119.503 119.503 121.552 -2.049 RESID 33 (L): HA 3.910 3.910 4.030 -0.120 RESID 33 (L): C 177.573 177.573 178.143 -0.570 RESID 33 (L): CA 57.722 57.722 58.310 -0.588 RESID 33 (L): CB 41.534 41.534 41.934 -0.401 RESID 33 (L): H 9.098 9.098 8.410 0.688 RESID 34 (K): N 119.138 119.138 118.717 0.421 RESID 34 (K): HA 3.647 3.647 3.893 -0.246 RESID 34 (K): C 177.325 177.325 178.959 -1.634 RESID 34 (K): CA 60.654 60.654 60.476 0.178 RESID 34 (K): CB 32.005 32.005 32.029 -0.024 RESID 34 (K): H 8.276 8.276 8.392 -0.116 RESID 35 (E): N 117.517 117.517 120.099 -2.582 RESID 35 (E): HA 3.963 3.963 4.075 -0.112 RESID 35 (E): C 178.742 178.742 178.935 -0.193 RESID 35 (E): CA 59.515 59.515 59.324 0.191 RESID 35 (E): CB 29.050 29.050 29.760 -0.710 RESID 35 (E): H 7.757 7.757 7.602 0.155 RESID 36 (L): N 124.513 124.513 121.832 2.681 RESID 36 (L): HA 2.684 2.684 3.957 -1.273 RESID 36 (L): C 178.503 178.503 178.510 -0.007 RESID 36 (L): CA 59.820 59.820 58.117 1.702 RESID 36 (L): CB 41.987 41.987 42.000 -0.013 RESID 36 (L): H 8.336 8.336 8.104 0.232 RESID 37 (L): N 118.901 118.901 118.055 0.846 RESID 37 (L): HA 3.725 3.725 3.975 -0.250 RESID 37 (L): C 178.529 178.529 179.542 -1.013 RESID 37 (L): CA 58.365 58.365 57.681 0.684 RESID 37 (L): CB 41.793 41.793 41.240 0.553 RESID 37 (L): H 8.696 8.696 8.451 0.245 RESID 38 (Q): N 114.582 114.582 119.231 -4.649 RESID 38 (Q): HA 3.959 3.959 4.129 -0.170 RESID 38 (Q): C 177.534 177.534 177.670 -0.136 RESID 38 (Q): CA 58.597 58.597 58.660 -0.063 RESID 38 (Q): CB 29.202 29.202 28.539 0.663 RESID 38 (Q): H 8.535 8.535 8.490 0.045 RESID 39 (T): N 110.032 110.032 113.399 -3.367 RESID 39 (T): HA 4.241 4.241 4.214 0.027 RESID 39 (T): C 176.324 176.324 176.100 0.224 RESID 39 (T): CA 64.792 64.792 65.418 -0.626 RESID 39 (T): CB 70.020 70.020 68.964 1.056 RESID 39 (T): H 7.874 7.874 7.924 -0.050 RESID 40 (E): N 117.312 117.312 118.944 -1.632 RESID 40 (E): HA 4.761 4.761 4.301 0.460 RESID 40 (E): C 177.746 177.746 176.852 0.894 RESID 40 (E): CA 56.382 56.382 56.994 -0.612 RESID 40 (E): CB 31.675 31.675 30.321 1.354 RESID 40 (E): H 8.453 8.453 8.155 0.298 RESID 41 (L): N 121.084 121.084 121.155 -0.071 RESID 41 (L): HA 5.012 5.012 4.593 0.419 RESID 41 (L): C 176.802 176.802 177.408 -0.606 RESID 41 (L): CA 52.675 52.675 54.002 -1.327 RESID 41 (L): CB 43.709 43.709 43.396 0.313 RESID 41 (L): H 7.676 7.676 8.096 -0.420 RESID 42 (S): N 116.572 116.572 122.397 -5.825 RESID 42 (S): HA 4.042 4.042 4.126 -0.084 RESID 42 (S): CA 61.686 61.686 61.340 0.346 RESID 42 (S): CB 62.736 62.736 62.575 0.161 RESID 42 (S): H 8.259 8.259 8.989 -0.730 RESID 43 (G): N 111.411 111.411 109.812 1.599 RESID 43 (G): C 175.539 175.539 175.575 -0.036 RESID 43 (G): CA 46.183 46.183 46.504 -0.321 RESID 43 (G): H 8.856 8.856 8.599 0.257 RESID 44 (F): N 122.411 122.411 123.732 -1.321 RESID 44 (F): HA 4.346 4.346 4.090 0.256 RESID 44 (F): C 176.886 176.886 176.454 0.432 RESID 44 (F): CA 59.861 59.861 61.343 -1.482 RESID 44 (F): CB 39.639 39.639 39.312 0.327 RESID 44 (F): H 7.966 7.966 7.897 0.069 RESID 45 (L): N 119.373 119.373 117.991 1.382 RESID 45 (L): HA 3.911 3.911 4.066 -0.154 RESID 45 (L): C 178.141 178.141 178.503 -0.362 RESID 45 (L): CA 56.394 56.394 57.317 -0.923 RESID 45 (L): CB 41.920 41.920 41.020 0.899 RESID 45 (L): H 8.175 8.175 8.241 -0.066 RESID 46 (D): N 119.841 119.841 119.275 0.566 RESID 46 (D): HA 4.365 4.365 4.357 0.008 RESID 46 (D): C 176.755 176.755 177.300 -0.545 RESID 46 (D): CA 55.543 55.543 56.142 -0.599 RESID 46 (D): CB 40.858 40.858 41.121 -0.263 RESID 46 (D): H 8.305 8.305 7.810 0.495 RESID 47 (A): N 120.823 120.823 121.853 -1.030 RESID 47 (A): HA 4.143 4.143 3.790 0.353 RESID 47 (A): C 177.771 177.771 177.470 0.301 RESID 47 (A): CA 52.886 52.886 54.566 -1.680 RESID 47 (A): CB 18.707 18.707 18.659 0.048 RESID 47 (A): H 7.569 7.569 8.049 -0.480 RESID 48 (Q): N 116.276 116.276 114.728 1.548 RESID 48 (Q): HA 4.114 4.114 3.853 0.261 RESID 48 (Q): CA 55.241 55.241 57.159 -1.918 RESID 48 (Q): CB 28.419 28.419 28.310 0.109 RESID 48 (Q): H 7.630 7.630 8.306 -0.676 RESID 49 (K): HA 4.110 4.110 3.944 0.166 RESID 49 (K): C 176.043 176.043 178.348 -2.305 RESID 49 (K): CA 56.708 56.708 59.096 -2.389 RESID 49 (K): CB 32.161 32.161 31.889 0.272 RESID 50 (D): N 118.661 118.661 121.231 -2.570 RESID 50 (D): HA 4.612 4.612 4.342 0.270 RESID 50 (D): C 176.379 176.379 178.804 -2.425 RESID 50 (D): CA 53.995 53.995 56.865 -2.870 RESID 50 (D): CB 41.931 41.931 39.609 2.321 RESID 50 (D): H 8.000 8.000 8.237 -0.237 RESID 51 (V): N 121.056 121.056 120.250 0.806 RESID 51 (V): HA 3.958 3.958 3.651 0.307 RESID 51 (V): C 176.124 176.124 177.190 -1.066 RESID 51 (V): CA 63.570 63.570 65.582 -2.012 RESID 51 (V): CB 32.255 32.255 31.802 0.453 RESID 51 (V): H 8.241 8.241 8.385 -0.144 RESID 52 (D): N 121.216 121.216 120.448 0.768 RESID 52 (D): HA 4.754 4.754 4.353 0.401 RESID 52 (D): C 176.362 176.362 177.981 -1.619 RESID 52 (D): CA 53.842 53.842 56.757 -2.915 RESID 52 (D): CB 40.388 40.388 39.275 1.113 RESID 52 (D): H 8.436 8.436 8.222 0.214 RESID 53 (A): N 123.401 123.401 121.940 1.461 RESID 53 (A): HA 3.924 3.924 4.065 -0.141 RESID 53 (A): C 179.199 179.199 179.404 -0.205 RESID 53 (A): CA 55.207 55.207 54.657 0.550 RESID 53 (A): CB 19.297 19.297 18.164 1.133 RESID 53 (A): H 7.781 7.781 8.005 -0.224 RESID 54 (V): N 116.110 116.110 118.594 -2.484 RESID 54 (V): HA 3.449 3.449 3.591 -0.141 RESID 54 (V): C 176.334 176.334 177.303 -0.969 RESID 54 (V): CA 66.250 66.250 66.304 -0.054 RESID 54 (V): CB 30.937 30.937 31.961 -1.024 RESID 54 (V): H 8.306 8.306 7.856 0.450 RESID 55 (D): N 120.466 120.466 118.963 1.503 RESID 55 (D): HA 4.153 4.153 4.411 -0.258 RESID 55 (D): C 178.319 178.319 178.509 -0.190 RESID 55 (D): CA 57.583 57.583 57.266 0.318 RESID 55 (D): CB 40.838 40.838 40.220 0.618 RESID 55 (D): H 7.689 7.689 8.052 -0.363 RESID 56 (K): N 119.074 119.074 119.617 -0.543 RESID 56 (K): HA 3.966 3.966 4.130 -0.164 RESID 56 (K): C 178.703 178.703 179.301 -0.598 RESID 56 (K): CA 58.769 58.769 58.686 0.083 RESID 56 (K): CB 32.441 32.441 32.389 0.052 RESID 56 (K): H 7.645 7.645 7.445 0.200 RESID 57 (V): N 119.756 119.756 121.067 -1.311 RESID 57 (V): HA 3.719 3.719 3.692 0.027 RESID 57 (V): C 177.546 177.546 176.723 0.823 RESID 57 (V): CA 65.891 65.891 65.802 0.089 RESID 57 (V): CB 31.639 31.639 32.014 -0.375 RESID 57 (V): H 7.933 7.933 8.309 -0.376 RESID 58 (M): N 118.541 118.541 118.477 0.064 RESID 58 (M): HA 3.928 3.928 3.972 -0.044 RESID 58 (M): C 176.937 176.937 177.480 -0.543 RESID 58 (M): CA 58.527 58.527 59.267 -0.740 RESID 58 (M): CB 31.330 31.330 32.174 -0.844 RESID 58 (M): H 8.443 8.443 7.613 0.830 RESID 59 (K): N 116.084 116.084 116.986 -0.902 RESID 59 (K): HA 3.915 3.915 3.988 -0.073 RESID 59 (K): C 178.797 178.797 178.166 0.631 RESID 59 (K): CA 58.934 58.934 59.157 -0.223 RESID 59 (K): CB 32.476 32.476 32.078 0.398 RESID 59 (K): H 7.639 7.639 7.564 0.075 RESID 60 (E): N 117.190 117.190 117.334 -0.144 RESID 60 (E): HA 4.029 4.029 4.089 -0.060 RESID 60 (E): C 178.130 178.130 178.454 -0.324 RESID 60 (E): CA 58.244 58.244 58.309 -0.064 RESID 60 (E): CB 29.912 29.912 29.798 0.114 RESID 60 (E): H 7.615 7.615 7.610 0.005 RESID 61 (L): N 116.051 116.051 117.732 -1.681 RESID 61 (L): HA 4.348 4.348 4.129 0.219 RESID 61 (L): C 178.840 178.840 177.474 1.366 RESID 61 (L): CA 55.238 55.238 57.086 -1.848 RESID 61 (L): CB 44.032 44.032 42.397 1.635 RESID 61 (L): H 8.051 8.051 7.431 0.620 RESID 62 (D): N 116.893 116.893 117.627 -0.734 RESID 62 (D): HA 4.687 4.687 4.608 0.079 RESID 62 (D): C 176.520 176.520 176.484 0.036 RESID 62 (D): CA 53.378 53.378 53.952 -0.574 RESID 62 (D): CB 38.836 38.836 41.426 -2.590 RESID 62 (D): H 8.037 8.037 7.995 0.042 RESID 63 (E): N 129.208 129.208 125.195 4.013 RESID 63 (E): HA 4.035 4.035 4.031 0.004 RESID 63 (E): C 177.453 177.453 178.040 -0.587 RESID 63 (E): CA 58.563 58.563 58.446 0.117 RESID 63 (E): CB 30.373 30.373 29.907 0.466 RESID 63 (E): H 8.367 8.367 8.296 0.071 RESID 64 (N): N 112.618 112.618 116.918 -4.300 RESID 64 (N): HA 4.728 4.728 4.500 0.228 RESID 64 (N): C 176.408 176.408 176.807 -0.399 RESID 64 (N): CA 51.871 51.871 54.478 -2.607 RESID 64 (N): CB 37.189 37.189 38.838 -1.649 RESID 64 (N): H 8.003 8.003 8.169 -0.166 RESID 65 (G): N 109.111 109.111 106.998 2.113 RESID 65 (G): C 174.875 174.875 174.871 0.004 RESID 65 (G): CA 47.387 47.387 45.723 1.664 RESID 65 (G): H 7.559 7.559 8.982 -1.423 RESID 66 (D): N 119.196 119.196 120.350 -1.154 RESID 66 (D): HA 4.530 4.530 4.441 0.089 RESID 66 (D): C 177.275 177.275 177.806 -0.531 RESID 66 (D): CA 53.200 53.200 54.485 -1.285 RESID 66 (D): CB 40.371 40.371 40.697 -0.326 RESID 66 (D): H 8.130 8.130 7.912 0.217 RESID 67 (G): N 113.254 113.254 108.372 4.882 RESID 67 (G): C 172.520 172.520 173.635 -1.115 RESID 67 (G): CA 45.550 45.550 44.967 0.583 RESID 67 (G): H 10.301 10.301 7.966 2.335 RESID 68 (E): N 117.002 117.002 119.514 -2.512 RESID 68 (E): HA 4.805 4.805 4.642 0.163 RESID 68 (E): C 175.151 175.151 175.335 -0.184 RESID 68 (E): CA 54.428 54.428 54.940 -0.512 RESID 68 (E): CB 36.146 36.146 32.687 3.459 RESID 68 (E): H 7.739 7.739 8.710 -0.971 RESID 69 (V): N 125.146 125.146 122.320 2.826 RESID 69 (V): HA 5.235 5.235 4.630 0.605 RESID 69 (V): C 175.901 175.901 174.696 1.205 RESID 69 (V): CA 61.072 61.072 61.045 0.027 RESID 69 (V): H 9.408 9.408 7.990 1.418 RESID 70 (D): N 129.208 129.208 125.220 3.988 RESID 70 (D): HA 5.146 5.146 4.991 0.155 RESID 70 (D): C 174.952 174.952 176.750 -1.798 RESID 70 (D): CA 52.410 52.410 52.088 0.322 RESID 70 (D): CB 41.555 41.555 43.895 -2.340 RESID 70 (D): H 9.119 9.119 8.038 1.081 RESID 71 (F): N 118.382 118.382 123.910 -5.528 RESID 71 (F): HA 2.903 2.903 3.638 -0.735 RESID 71 (F): C 176.522 176.522 177.171 -0.649 RESID 71 (F): CA 63.578 63.578 62.176 1.402 RESID 71 (F): CB 39.374 39.374 39.090 0.284 RESID 71 (F): H 8.963 8.963 8.842 0.121 RESID 72 (Q): N 116.673 116.673 118.052 -1.379 RESID 72 (Q): HA 3.692 3.692 3.941 -0.249 RESID 72 (Q): C 178.083 178.083 178.115 -0.032 RESID 72 (Q): CA 59.574 59.574 59.811 -0.237 RESID 72 (Q): CB 28.265 28.265 28.063 0.202 RESID 72 (Q): H 8.037 8.037 8.858 -0.821 RESID 73 (E): N 120.169 120.169 119.582 0.587 RESID 73 (E): HA 4.093 4.093 3.988 0.105 RESID 73 (E): C 178.561 178.561 178.854 -0.293 RESID 73 (E): CA 58.482 58.482 59.310 -0.828 RESID 73 (E): CB 30.260 30.260 29.433 0.827 RESID 73 (E): H 8.309 8.309 7.608 0.701 RESID 74 (Y): N 121.466 121.466 121.533 -0.067 RESID 74 (Y): HA 4.101 4.101 4.086 0.015 RESID 74 (Y): C 176.482 176.482 177.355 -0.873 RESID 74 (Y): CA 59.609 59.609 61.670 -2.061 RESID 74 (Y): CB 37.748 37.748 38.412 -0.664 RESID 74 (Y): H 8.343 8.343 8.241 0.102 RESID 75 (V): N 120.342 120.342 119.473 0.869 RESID 75 (V): HA 2.901 2.901 3.424 -0.523 RESID 75 (V): C 176.555 176.555 177.784 -1.229 RESID 75 (V): CA 66.186 66.186 66.999 -0.813 RESID 75 (V): CB 30.737 30.737 31.396 -0.659 RESID 75 (V): H 8.091 8.091 7.952 0.139 RESID 76 (V): N 120.251 120.251 117.903 2.348 RESID 76 (V): HA 3.426 3.426 3.697 -0.271 RESID 76 (V): C 178.699 178.699 177.745 0.954 RESID 76 (V): CA 66.793 66.793 65.585 1.208 RESID 76 (V): CB 31.213 31.213 30.622 0.591 RESID 76 (V): H 7.112 7.112 7.462 -0.350 RESID 77 (L): N 120.890 120.890 121.787 -0.897 RESID 77 (L): HA 4.025 4.025 3.931 0.094 RESID 77 (L): C 177.341 177.341 178.624 -1.283 RESID 77 (L): CA 57.770 57.770 58.194 -0.424 RESID 77 (L): CB 40.531 40.531 41.618 -1.087 RESID 77 (L): H 6.855 6.855 7.853 -0.998 RESID 78 (V): N 116.928 116.928 115.565 1.363 RESID 78 (V): HA 3.133 3.133 3.641 -0.508 RESID 78 (V): C 179.122 179.122 177.425 1.697 RESID 78 (V): CA 66.706 66.706 65.175 1.531 RESID 78 (V): CB 31.498 31.498 30.564 0.934 RESID 78 (V): H 7.537 7.537 7.787 -0.250 RESID 79 (A): N 124.419 124.419 123.184 1.235 RESID 79 (A): HA 3.675 3.675 3.996 -0.321 RESID 79 (A): C 178.181 178.181 179.032 -0.851 RESID 79 (A): CA 55.995 55.995 54.866 1.129 RESID 79 (A): CB 17.776 17.776 17.992 -0.216 RESID 79 (A): H 8.957 8.957 7.770 1.187 RESID 80 (A): N 120.115 120.115 120.704 -0.589 RESID 80 (A): HA 4.043 4.043 4.039 0.004 RESID 80 (A): C 181.807 181.807 179.717 2.090 RESID 80 (A): CA 55.227 55.227 54.793 0.434 RESID 80 (A): CB 17.980 17.980 18.241 -0.261 RESID 80 (A): H 7.741 7.741 7.626 0.115 RESID 81 (L): N 119.224 119.224 117.774 1.450 RESID 81 (L): HA 4.027 4.027 3.939 0.088 RESID 81 (L): C 179.136 179.136 179.139 -0.003 RESID 81 (L): CA 57.433 57.433 57.361 0.072 RESID 81 (L): CB 41.522 41.522 41.531 -0.009 RESID 81 (L): H 8.560 8.560 7.423 1.137 RESID 82 (T): N 120.053 120.053 114.898 5.155 RESID 82 (T): HA 3.872 3.872 3.985 -0.113 RESID 82 (T): C 176.529 176.529 176.635 -0.106 RESID 82 (T): CA 68.249 68.249 66.546 1.703 RESID 82 (T): CB 67.693 67.693 68.197 -0.504 RESID 82 (T): H 8.469 8.469 8.146 0.323 RESID 83 (V): N 122.690 122.690 119.852 2.838 RESID 83 (V): HA 3.705 3.705 3.695 0.010 RESID 83 (V): C 177.733 177.733 177.187 0.546 RESID 83 (V): CA 67.323 67.323 65.747 1.576 RESID 83 (V): CB 31.789 31.789 31.395 0.394 RESID 83 (V): H 8.166 8.166 7.316 0.850 RESID 84 (A): N 121.367 121.367 121.988 -0.621 RESID 84 (A): HA 4.136 4.136 4.040 0.096 RESID 84 (A): C 180.067 180.067 179.453 0.614 RESID 84 (A): CA 55.212 55.212 55.210 0.002 RESID 84 (A): CB 17.784 17.784 18.237 -0.453 RESID 84 (A): H 7.801 7.801 7.849 -0.048 RESID 85 (M): N 119.810 119.810 118.072 1.738 RESID 85 (M): HA 4.014 4.014 4.362 -0.348 RESID 85 (M): C 177.664 177.664 177.531 0.133 RESID 85 (M): CA 58.977 58.977 59.566 -0.589 RESID 85 (M): CB 33.632 33.632 32.427 1.205 RESID 85 (M): H 8.339 8.339 7.891 0.448 RESID 86 (N): N 119.167 119.167 117.326 1.841 RESID 86 (N): HA 4.184 4.184 4.463 -0.279 RESID 86 (N): C 176.387 176.387 177.611 -1.224 RESID 86 (N): CA 57.472 57.472 56.458 1.014 RESID 86 (N): CB 39.739 39.739 37.885 1.854 RESID 86 (N): H 8.371 8.371 7.898 0.473 RESID 87 (N): N 116.751 116.751 118.582 -1.831 RESID 87 (N): HA 4.402 4.402 4.439 -0.037 RESID 87 (N): C 176.573 176.573 177.931 -1.358 RESID 87 (N): CA 55.092 55.092 56.294 -1.202 RESID 87 (N): CB 37.756 37.756 38.436 -0.680 RESID 87 (N): H 8.117 8.117 7.676 0.441 RESID 88 (F): N 119.016 119.016 118.726 0.290 RESID 88 (F): HA 4.287 4.287 4.285 0.002 RESID 88 (F): C 176.952 176.952 178.552 -1.600 RESID 88 (F): CA 59.797 59.797 61.295 -1.498 RESID 88 (F): CB 38.996 38.996 38.762 0.234 RESID 88 (F): H 7.894 7.894 8.277 -0.383 RESID 89 (F): N 117.551 117.551 120.729 -3.178 RESID 89 (F): HA 4.202 4.202 4.184 0.018 RESID 89 (F): C 176.774 176.774 177.665 -0.891 RESID 89 (F): CA 59.363 59.363 61.571 -2.208 RESID 89 (F): CB 39.596 39.596 39.234 0.362 RESID 89 (F): H 7.992 7.992 8.798 -0.806 RESID 90 (W): N 118.708 118.708 120.905 -2.197 RESID 90 (W): HA 4.508 4.508 4.325 0.183 RESID 90 (W): C 176.595 176.595 177.382 -0.787 RESID 90 (W): CA 57.796 57.796 60.441 -2.645 RESID 90 (W): CB 29.647 29.647 29.457 0.190 RESID 90 (W): H 7.940 7.940 7.957 -0.017 RESID 91 (E): N 120.380 120.380 117.495 2.885 RESID 91 (E): HA 4.160 4.160 4.038 0.122 RESID 91 (E): CA 57.098 57.098 58.388 -1.290 RESID 91 (E): CB 29.881 29.881 30.083 -0.202 RESID 91 (E): H 7.866 7.866 7.971 -0.105 RESID 92 (N): HA 4.664 4.664 4.677 -0.013 RESID 92 (N): C 173.973 173.973 173.537 0.436 RESID 92 (N): CA 53.122 53.122 52.401 0.721 RESID 92 (N): CB 39.144 39.144 39.289 -0.145 N HA C CA CB H RESID 3 (E): 0.059 0.087 0.743 1.044 0.075 0.409 RESID 4 (L): -1.079 0.006 0.078 0.298 0.951 0.816 RESID 5 (E): 0.030 -0.008 0.309 0.531 -0.050 0.425 RESID 6 (T): -0.296 -0.045 -0.129 0.161 -0.192 0.236 RESID 7 (A): 1.671 0.069 ----- 0.755 -0.572 0.036 RESID 8 (M): 1.491 -0.315 ----- 2.044 2.084 0.031 RESID 9 (E): -2.706 -0.104 0.128 0.624 0.492 0.145 RESID 10 (T): 1.243 0.010 -0.817 0.573 0.423 0.703 RESID 11 (L): -0.870 -0.212 1.963 0.971 0.421 0.319 RESID 12 (I): 0.681 0.310 -0.029 0.308 2.090 0.439 RESID 13 (N): 2.950 0.020 0.926 0.150 -0.570 0.857 RESID 14 (V): 4.069 -0.206 -1.116 0.049 0.027 1.286 RESID 15 (F): -5.644 -0.522 0.219 -0.183 -0.077 -1.347 RESID 16 (H): -3.383 0.607 -0.519 -0.564 -1.495 -0.936 RESID 17 (A): 1.995 0.082 -0.663 -1.043 -0.314 -0.215 RESID 18 (H): -3.649 0.174 -2.314 -2.581 3.104 -1.345 RESID 19 (S): -0.802 -0.429 0.074 0.507 -1.558 0.497 RESID 20 (G): 2.571 ----- -1.890 -0.739 ----- -0.151 RESID 21 (K): 1.192 -0.096 -0.054 0.982 -0.180 -0.543 RESID 22 (E): -2.489 0.206 ----- -1.350 0.568 1.956 RESID 23 (G): ----- ----- ----- 1.152 ----- ----- RESID 25 (K): ----- 0.344 -1.956 -1.188 -1.169 ----- RESID 26 (Y): 4.100 0.336 -3.154 -3.459 -0.431 1.476 RESID 27 (K): -2.964 0.497 -0.396 -0.273 3.734 -0.302 RESID 28 (L): 0.441 0.376 0.597 -1.055 -1.994 1.072 RESID 29 (S): 0.674 -0.210 -0.370 -1.192 -0.153 1.724 RESID 30 (K): -4.808 -0.139 -0.615 1.521 -0.227 -0.145 RESID 31 (K): 0.157 -0.087 0.325 -0.145 1.381 -0.557 RESID 32 (E): -0.174 -0.141 -0.802 -0.398 1.619 0.030 RESID 33 (L): -2.049 -0.120 -0.570 -0.588 -0.401 0.688 RESID 34 (K): 0.421 -0.246 -1.634 0.178 -0.024 -0.116 RESID 35 (E): -2.582 -0.112 -0.193 0.191 -0.710 0.155 RESID 36 (L): 2.681 -1.273 -0.007 1.702 -0.013 0.232 RESID 37 (L): 0.846 -0.250 -1.013 0.684 0.553 0.245 RESID 38 (Q): -4.649 -0.170 -0.136 -0.063 0.663 0.045 RESID 39 (T): -3.367 0.027 0.224 -0.626 1.056 -0.050 RESID 40 (E): -1.632 0.460 0.894 -0.612 1.354 0.298 RESID 41 (L): -0.071 0.419 -0.606 -1.327 0.313 -0.420 RESID 42 (S): -5.825 -0.084 ----- 0.346 0.161 -0.730 RESID 43 (G): 1.599 ----- -0.036 -0.321 ----- 0.257 RESID 44 (F): -1.321 0.256 0.432 -1.482 0.327 0.069 RESID 45 (L): 1.382 -0.154 -0.362 -0.923 0.899 -0.066 RESID 46 (D): 0.566 0.008 -0.545 -0.599 -0.263 0.495 RESID 47 (A): -1.030 0.353 0.301 -1.680 0.048 -0.480 RESID 48 (Q): 1.548 0.261 ----- -1.918 0.109 -0.676 RESID 49 (K): ----- 0.166 -2.305 -2.389 0.272 ----- RESID 50 (D): -2.570 0.270 -2.425 -2.870 2.321 -0.237 RESID 51 (V): 0.806 0.307 -1.066 -2.012 0.453 -0.144 RESID 52 (D): 0.768 0.401 -1.619 -2.915 1.113 0.214 RESID 53 (A): 1.461 -0.141 -0.205 0.550 1.133 -0.224 RESID 54 (V): -2.484 -0.141 -0.969 -0.054 -1.024 0.450 RESID 55 (D): 1.503 -0.258 -0.190 0.318 0.618 -0.363 RESID 56 (K): -0.543 -0.164 -0.598 0.083 0.052 0.200 RESID 57 (V): -1.311 0.027 0.823 0.089 -0.375 -0.376 RESID 58 (M): 0.064 -0.044 -0.543 -0.740 -0.844 0.830 RESID 59 (K): -0.902 -0.073 0.631 -0.223 0.398 0.075 RESID 60 (E): -0.144 -0.060 -0.324 -0.064 0.114 0.005 RESID 61 (L): -1.681 0.219 1.366 -1.848 1.635 0.620 RESID 62 (D): -0.734 0.079 0.036 -0.574 -2.590 0.042 RESID 63 (E): 4.013 0.004 -0.587 0.117 0.466 0.071 RESID 64 (N): -4.300 0.228 -0.399 -2.607 -1.649 -0.166 RESID 65 (G): 2.113 ----- 0.004 1.664 ----- -1.423 RESID 66 (D): -1.154 0.089 -0.531 -1.285 -0.326 0.217 RESID 67 (G): 4.882 ----- -1.115 0.583 ----- 2.335 RESID 68 (E): -2.512 0.163 -0.184 -0.512 3.459 -0.971 RESID 69 (V): 2.826 0.605 1.205 0.027 ----- 1.418 RESID 70 (D): 3.988 0.155 -1.798 0.322 -2.340 1.081 RESID 71 (F): -5.528 -0.735 -0.649 1.402 0.284 0.121 RESID 72 (Q): -1.379 -0.249 -0.032 -0.237 0.202 -0.821 RESID 73 (E): 0.587 0.105 -0.293 -0.828 0.827 0.701 RESID 74 (Y): -0.067 0.015 -0.873 -2.061 -0.664 0.102 RESID 75 (V): 0.869 -0.523 -1.229 -0.813 -0.659 0.139 RESID 76 (V): 2.348 -0.271 0.954 1.208 0.591 -0.350 RESID 77 (L): -0.897 0.094 -1.283 -0.424 -1.087 -0.998 RESID 78 (V): 1.363 -0.508 1.697 1.531 0.934 -0.250 RESID 79 (A): 1.235 -0.321 -0.851 1.129 -0.216 1.187 RESID 80 (A): -0.589 0.004 2.090 0.434 -0.261 0.115 RESID 81 (L): 1.450 0.088 -0.003 0.072 -0.009 1.137 RESID 82 (T): 5.155 -0.113 -0.106 1.703 -0.504 0.323 RESID 83 (V): 2.838 0.010 0.546 1.576 0.394 0.850 RESID 84 (A): -0.621 0.096 0.614 0.002 -0.453 -0.048 RESID 85 (M): 1.738 -0.348 0.133 -0.589 1.205 0.448 RESID 86 (N): 1.841 -0.279 -1.224 1.014 1.854 0.473 RESID 87 (N): -1.831 -0.037 -1.358 -1.202 -0.680 0.441 RESID 88 (F): 0.290 0.002 -1.600 -1.498 0.234 -0.383 RESID 89 (F): -3.178 0.018 -0.891 -2.208 0.362 -0.806 RESID 90 (W): -2.197 0.183 -0.787 -2.645 0.190 -0.017 RESID 91 (E): 2.885 0.122 ----- -1.290 -0.202 -0.105 RESID 92 (N): ----- -0.013 0.436 0.721 -0.145 ----- DATA CS_STAT_INFO N RMS: 2.420 ppm Count: 85 Average Difference: 0.101 +/- 2.432 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 95 Average Difference: -0.009 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 1.022 ppm Count: 83 Average Difference: 0.345 +/- 0.968 ppm DATA CS_STAT_INFO CA RMS: 1.233 ppm Count: 90 Average Difference: 0.299 +/- 1.202 ppm DATA CS_STAT_INFO CB RMS: 1.128 ppm Count: 84 Average Difference: -0.194 +/- 1.118 ppm DATA CS_STAT_INFO HN RMS: 0.713 ppm Count: 85 Average Difference: -0.150 +/- 0.701 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.730 4.730 4.790 -0.060 RESID 2 (S): C 175.229 175.229 175.459 -0.230 RESID 2 (S): CA 57.378 57.378 57.492 -0.114 RESID 2 (S): CB 65.034 65.034 64.848 0.186 RESID 3 (E): N 123.610 123.610 127.355 -3.745 RESID 3 (E): HA 4.117 4.117 4.044 0.073 RESID 3 (E): C 179.399 179.399 178.133 1.266 RESID 3 (E): CA 60.354 60.354 59.332 1.022 RESID 3 (E): CB 29.500 29.500 29.593 -0.093 RESID 3 (E): H 9.471 9.471 9.062 0.409 RESID 4 (L): N 119.878 119.878 120.917 -1.039 RESID 4 (L): HA 4.086 4.086 4.057 0.029 RESID 4 (L): C 178.328 178.328 178.420 -0.092 RESID 4 (L): CA 58.080 58.080 58.568 -0.488 RESID 4 (L): CB 42.693 42.693 41.696 0.997 RESID 4 (L): H 8.801 8.801 7.575 1.226 RESID 5 (E): N 118.960 118.960 117.222 1.738 RESID 5 (E): HA 3.996 3.996 4.067 -0.071 RESID 5 (E): C 179.039 179.039 179.144 -0.105 RESID 5 (E): CA 60.008 60.008 59.861 0.147 RESID 5 (E): CB 29.486 29.486 28.908 0.578 RESID 5 (E): H 8.285 8.285 8.520 -0.235 RESID 6 (T): N 116.120 116.120 116.799 -0.679 RESID 6 (T): HA 3.998 3.998 4.057 -0.059 RESID 6 (T): C 176.342 176.342 176.574 -0.232 RESID 6 (T): CA 66.497 66.497 66.344 0.153 RESID 6 (T): CB 68.598 68.598 68.385 0.213 RESID 6 (T): H 8.361 8.361 8.180 0.181 RESID 7 (A): N 126.233 126.233 124.519 1.714 RESID 7 (A): HA 4.199 4.199 4.191 0.008 RESID 7 (A): CA 55.685 55.685 54.653 1.032 RESID 7 (A): CB 18.083 18.083 18.361 -0.278 RESID 7 (A): H 8.093 8.093 8.208 -0.115 RESID 8 (M): N 117.521 117.521 118.591 -1.070 RESID 8 (M): HA 3.819 3.819 4.112 -0.293 RESID 8 (M): CA 60.880 60.880 58.838 2.042 RESID 8 (M): CB 34.270 34.270 32.722 1.548 RESID 8 (M): H 8.260 8.260 8.209 0.051 RESID 9 (E): N 117.889 117.889 119.096 -1.207 RESID 9 (E): HA 3.911 3.911 4.034 -0.123 RESID 9 (E): C 178.952 178.952 178.461 0.491 RESID 9 (E): CA 59.875 59.875 59.821 0.054 RESID 9 (E): CB 29.650 29.650 29.197 0.453 RESID 9 (E): H 8.277 8.277 8.153 0.124 RESID 10 (T): N 118.101 118.101 116.467 1.634 RESID 10 (T): HA 4.074 4.074 4.112 -0.038 RESID 10 (T): C 175.547 175.547 176.639 -1.092 RESID 10 (T): CA 67.390 67.390 66.466 0.924 RESID 10 (T): CB 68.717 68.717 68.224 0.493 RESID 10 (T): H 8.386 8.386 7.445 0.941 RESID 11 (L): N 119.752 119.752 120.749 -0.997 RESID 11 (L): HA 3.942 3.942 4.223 -0.281 RESID 11 (L): C 180.890 180.890 179.251 1.639 RESID 11 (L): CA 59.187 59.187 58.322 0.865 RESID 11 (L): CB 41.810 41.810 41.352 0.458 RESID 11 (L): H 8.133 8.133 7.872 0.261 RESID 12 (I): N 119.545 119.545 119.375 0.170 RESID 12 (I): HA 3.930 3.930 3.851 0.079 RESID 12 (I): C 177.898 177.898 178.477 -0.579 RESID 12 (I): CA 65.627 65.627 65.354 0.273 RESID 12 (I): CB 39.408 39.408 37.499 1.909 RESID 12 (I): H 7.707 7.707 7.363 0.344 RESID 13 (N): N 121.759 121.759 118.668 3.091 RESID 13 (N): HA 4.556 4.556 4.542 0.014 RESID 13 (N): C 178.891 178.891 177.838 1.053 RESID 13 (N): CA 56.390 56.390 56.355 0.035 RESID 13 (N): CB 37.952 37.952 38.468 -0.516 RESID 13 (N): H 9.099 9.099 8.318 0.781 RESID 14 (V): N 120.595 120.595 117.688 2.907 RESID 14 (V): HA 3.815 3.815 4.102 -0.287 RESID 14 (V): C 177.122 177.122 178.237 -1.115 RESID 14 (V): CA 66.438 66.438 66.274 0.164 RESID 14 (V): CB 31.745 31.745 30.930 0.815 RESID 14 (V): H 8.982 8.982 8.016 0.966 RESID 15 (F): N 117.585 117.585 123.590 -6.005 RESID 15 (F): HA 3.464 3.464 4.031 -0.567 RESID 15 (F): C 177.288 177.288 176.672 0.616 RESID 15 (F): CA 62.665 62.665 62.799 -0.134 RESID 15 (F): CB 39.294 39.294 38.967 0.327 RESID 15 (F): H 6.989 6.989 8.697 -1.708 RESID 16 (H): N 114.928 114.928 120.360 -5.432 RESID 16 (H): HA 4.792 4.792 4.299 0.493 RESID 16 (H): C 177.242 177.242 177.493 -0.251 RESID 16 (H): CA 58.296 58.296 59.660 -1.364 RESID 16 (H): CB 28.385 28.385 29.983 -1.598 RESID 16 (H): H 7.815 7.815 8.970 -1.155 RESID 17 (A): N 123.335 123.335 121.113 2.222 RESID 17 (A): HA 4.029 4.029 3.802 0.227 RESID 17 (A): C 178.803 178.803 179.479 -0.676 RESID 17 (A): CA 54.061 54.061 55.050 -0.989 RESID 17 (A): CB 17.780 17.780 18.007 -0.227 RESID 17 (A): H 8.109 8.109 8.131 -0.022 RESID 18 (H): N 113.591 113.591 117.176 -3.585 RESID 18 (H): HA 4.378 4.378 4.128 0.250 RESID 18 (H): C 175.536 175.536 177.846 -2.310 RESID 18 (H): CA 57.392 57.392 60.164 -2.772 RESID 18 (H): CB 32.540 32.540 29.525 3.015 RESID 18 (H): H 7.049 7.049 8.307 -1.258 RESID 19 (S): N 113.634 113.634 114.677 -1.043 RESID 19 (S): HA 3.656 3.656 4.101 -0.445 RESID 19 (S): C 176.740 176.740 176.722 0.018 RESID 19 (S): CA 61.272 61.272 60.746 0.526 RESID 19 (S): CB 61.235 61.235 62.637 -1.402 RESID 19 (S): H 8.465 8.465 7.909 0.556 RESID 20 (G): N 111.629 111.629 109.842 1.787 RESID 20 (G): C 173.486 173.486 175.251 -1.765 RESID 20 (G): CA 45.321 45.321 45.862 -0.541 RESID 20 (G): H 7.756 7.756 7.715 0.041 RESID 21 (K): N 122.117 122.117 120.387 1.730 RESID 21 (K): HA 3.908 3.908 3.997 -0.089 RESID 21 (K): C 177.124 177.124 177.044 0.080 RESID 21 (K): CA 59.398 59.398 58.290 1.108 RESID 21 (K): CB 32.631 32.631 32.783 -0.152 RESID 21 (K): H 7.206 7.206 7.679 -0.473 RESID 22 (E): N 115.840 115.840 118.101 -2.261 RESID 22 (E): HA 4.656 4.656 4.459 0.197 RESID 22 (E): CA 54.156 54.156 55.084 -0.928 RESID 22 (E): CB 33.103 33.103 32.509 0.594 RESID 22 (E): H 9.370 9.370 7.346 2.024 RESID 23 (G): CA 45.829 45.829 44.817 1.012 RESID 25 (K): HA 4.285 4.285 3.880 0.405 RESID 25 (K): C 176.297 176.297 178.901 -2.604 RESID 25 (K): CA 57.916 57.916 59.164 -1.248 RESID 25 (K): CB 31.257 31.257 32.400 -1.143 RESID 26 (Y): N 119.946 119.946 116.447 3.499 RESID 26 (Y): HA 4.663 4.663 4.308 0.355 RESID 26 (Y): C 173.587 173.587 176.641 -3.054 RESID 26 (Y): CA 56.230 56.230 59.987 -3.757 RESID 26 (Y): CB 37.961 37.961 38.283 -0.322 RESID 26 (Y): H 9.450 9.450 8.025 1.425 RESID 27 (K): N 114.809 114.809 117.215 -2.406 RESID 27 (K): HA 5.106 5.106 4.617 0.489 RESID 27 (K): C 174.574 174.574 174.939 -0.365 RESID 27 (K): CA 54.987 54.987 55.121 -0.134 RESID 27 (K): CB 38.777 38.777 35.424 3.353 RESID 27 (K): H 7.104 7.104 7.382 -0.278 RESID 28 (L): N 125.814 125.814 124.339 1.475 RESID 28 (L): HA 5.162 5.162 4.695 0.467 RESID 28 (L): C 175.852 175.852 175.701 0.151 RESID 28 (L): CA 52.752 52.752 53.879 -1.127 RESID 28 (L): CB 42.998 42.998 44.370 -1.371 RESID 28 (L): H 9.759 9.759 8.779 0.980 RESID 29 (S): N 120.926 120.926 120.114 0.812 RESID 29 (S): HA 4.552 4.552 4.785 -0.233 RESID 29 (S): C 174.361 174.361 175.445 -1.084 RESID 29 (S): CA 56.290 56.290 56.831 -0.541 RESID 29 (S): CB 65.304 65.304 65.643 -0.339 RESID 29 (S): H 9.919 9.919 8.203 1.716 RESID 30 (K): N 120.307 120.307 125.869 -5.562 RESID 30 (K): HA 3.838 3.838 3.938 -0.100 RESID 30 (K): C 177.758 177.758 178.469 -0.711 RESID 30 (K): CA 61.317 61.317 60.327 0.990 RESID 30 (K): CB 32.135 32.135 32.307 -0.172 RESID 30 (K): H 8.874 8.874 9.062 -0.188 RESID 31 (K): N 118.292 118.292 118.924 -0.632 RESID 31 (K): HA 3.904 3.904 4.099 -0.195 RESID 31 (K): C 178.651 178.651 178.798 -0.147 RESID 31 (K): CA 59.383 59.383 59.386 -0.003 RESID 31 (K): CB 33.096 33.096 31.776 1.320 RESID 31 (K): H 7.940 7.940 8.446 -0.506 RESID 32 (E): N 119.337 119.337 118.626 0.711 RESID 32 (E): HA 3.907 3.907 4.039 -0.132 RESID 32 (E): C 178.422 178.422 179.079 -0.657 RESID 32 (E): CA 58.785 58.785 59.427 -0.642 RESID 32 (E): CB 30.997 30.997 29.307 1.690 RESID 32 (E): H 7.535 7.535 8.280 -0.745 RESID 33 (L): N 119.503 119.503 121.481 -1.978 RESID 33 (L): HA 3.910 3.910 4.036 -0.126 RESID 33 (L): C 177.573 177.573 178.094 -0.521 RESID 33 (L): CA 57.722 57.722 58.165 -0.443 RESID 33 (L): CB 41.534 41.534 42.120 -0.586 RESID 33 (L): H 9.098 9.098 8.522 0.576 RESID 34 (K): N 119.138 119.138 119.719 -0.581 RESID 34 (K): HA 3.647 3.647 3.858 -0.211 RESID 34 (K): C 177.325 177.325 178.723 -1.398 RESID 34 (K): CA 60.654 60.654 60.281 0.373 RESID 34 (K): CB 32.005 32.005 32.393 -0.388 RESID 34 (K): H 8.276 8.276 8.378 -0.102 RESID 35 (E): N 117.517 117.517 119.222 -1.705 RESID 35 (E): HA 3.963 3.963 4.059 -0.096 RESID 35 (E): C 178.742 178.742 179.139 -0.397 RESID 35 (E): CA 59.515 59.515 59.224 0.291 RESID 35 (E): CB 29.050 29.050 29.630 -0.580 RESID 35 (E): H 7.757 7.757 7.653 0.104 RESID 36 (L): N 124.513 124.513 122.318 2.195 RESID 36 (L): HA 2.684 2.684 3.943 -1.259 RESID 36 (L): C 178.503 178.503 178.305 0.198 RESID 36 (L): CA 59.820 59.820 58.148 1.672 RESID 36 (L): CB 41.987 41.987 41.887 0.100 RESID 36 (L): H 8.336 8.336 8.179 0.157 RESID 37 (L): N 118.901 118.901 118.724 0.177 RESID 37 (L): HA 3.725 3.725 3.985 -0.260 RESID 37 (L): C 178.529 178.529 179.440 -0.911 RESID 37 (L): CA 58.365 58.365 58.146 0.219 RESID 37 (L): CB 41.793 41.793 40.606 1.187 RESID 37 (L): H 8.696 8.696 8.456 0.240 RESID 38 (Q): N 114.582 114.582 119.047 -4.465 RESID 38 (Q): HA 3.959 3.959 3.995 -0.036 RESID 38 (Q): C 177.534 177.534 178.062 -0.528 RESID 38 (Q): CA 58.597 58.597 59.130 -0.533 RESID 38 (Q): CB 29.202 29.202 28.904 0.298 RESID 38 (Q): H 8.535 8.535 8.384 0.151 RESID 39 (T): N 110.032 110.032 113.360 -3.328 RESID 39 (T): HA 4.241 4.241 4.319 -0.078 RESID 39 (T): C 176.324 176.324 176.222 0.102 RESID 39 (T): CA 64.792 64.792 65.839 -1.047 RESID 39 (T): CB 70.020 70.020 69.050 0.970 RESID 39 (T): H 7.874 7.874 8.226 -0.352 RESID 40 (E): N 117.312 117.312 119.088 -1.776 RESID 40 (E): HA 4.761 4.761 4.288 0.473 RESID 40 (E): C 177.746 177.746 177.030 0.716 RESID 40 (E): CA 56.382 56.382 57.072 -0.690 RESID 40 (E): CB 31.675 31.675 30.290 1.385 RESID 40 (E): H 8.453 8.453 8.151 0.302 RESID 41 (L): N 121.084 121.084 121.317 -0.233 RESID 41 (L): HA 5.012 5.012 4.564 0.448 RESID 41 (L): C 176.802 176.802 177.732 -0.930 RESID 41 (L): CA 52.675 52.675 53.885 -1.210 RESID 41 (L): CB 43.709 43.709 43.886 -0.177 RESID 41 (L): H 7.676 7.676 8.027 -0.351 RESID 42 (S): N 116.572 116.572 122.410 -5.838 RESID 42 (S): HA 4.042 4.042 4.104 -0.062 RESID 42 (S): CA 61.686 61.686 61.695 -0.009 RESID 42 (S): CB 62.736 62.736 62.856 -0.120 RESID 42 (S): H 8.259 8.259 8.998 -0.739 RESID 43 (G): N 111.411 111.411 109.566 1.845 RESID 43 (G): C 175.539 175.539 176.378 -0.839 RESID 43 (G): CA 46.183 46.183 46.429 -0.246 RESID 43 (G): H 8.856 8.856 8.483 0.373 RESID 44 (F): N 122.411 122.411 123.960 -1.549 RESID 44 (F): HA 4.346 4.346 4.020 0.326 RESID 44 (F): C 176.886 176.886 177.042 -0.156 RESID 44 (F): CA 59.861 59.861 61.405 -1.544 RESID 44 (F): CB 39.639 39.639 39.312 0.327 RESID 44 (F): H 7.966 7.966 8.104 -0.138 RESID 45 (L): N 119.373 119.373 119.169 0.204 RESID 45 (L): HA 3.911 3.911 4.074 -0.163 RESID 45 (L): C 178.141 178.141 177.918 0.223 RESID 45 (L): CA 56.394 56.394 57.809 -1.415 RESID 45 (L): CB 41.920 41.920 41.844 0.076 RESID 45 (L): H 8.175 8.175 8.375 -0.200 RESID 46 (D): N 119.841 119.841 118.281 1.560 RESID 46 (D): HA 4.365 4.365 4.524 -0.159 RESID 46 (D): C 176.755 176.755 176.220 0.535 RESID 46 (D): CA 55.543 55.543 54.549 0.994 RESID 46 (D): CB 40.858 40.858 39.454 1.404 RESID 46 (D): H 8.305 8.305 8.207 0.098 RESID 47 (A): N 120.823 120.823 121.448 -0.625 RESID 47 (A): HA 4.143 4.143 3.894 0.249 RESID 47 (A): C 177.771 177.771 178.061 -0.290 RESID 47 (A): CA 52.886 52.886 53.657 -0.770 RESID 47 (A): CB 18.707 18.707 18.237 0.470 RESID 47 (A): H 7.569 7.569 7.533 0.036 RESID 48 (Q): N 116.276 116.276 118.101 -1.825 RESID 48 (Q): HA 4.114 4.114 4.108 0.006 RESID 48 (Q): CA 55.241 55.241 56.145 -0.904 RESID 48 (Q): CB 28.419 28.419 28.633 -0.213 RESID 48 (Q): H 7.630 7.630 7.765 -0.135 RESID 49 (K): HA 4.110 4.110 3.943 0.167 RESID 49 (K): C 176.043 176.043 178.171 -2.128 RESID 49 (K): CA 56.708 56.708 59.550 -2.842 RESID 49 (K): CB 32.161 32.161 31.635 0.526 RESID 50 (D): N 118.661 118.661 119.802 -1.141 RESID 50 (D): HA 4.612 4.612 4.399 0.213 RESID 50 (D): C 176.379 176.379 178.570 -2.191 RESID 50 (D): CA 53.995 53.995 56.826 -2.831 RESID 50 (D): CB 41.931 41.931 39.762 2.169 RESID 50 (D): H 8.000 8.000 8.404 -0.404 RESID 51 (V): N 121.056 121.056 119.338 1.718 RESID 51 (V): HA 3.958 3.958 3.646 0.312 RESID 51 (V): C 176.124 176.124 177.709 -1.585 RESID 51 (V): CA 63.570 63.570 66.032 -2.462 RESID 51 (V): CB 32.255 32.255 31.451 0.804 RESID 51 (V): H 8.241 8.241 7.961 0.280 RESID 52 (D): N 121.216 121.216 120.436 0.780 RESID 52 (D): HA 4.754 4.754 4.307 0.447 RESID 52 (D): C 176.362 176.362 177.967 -1.605 RESID 52 (D): CA 53.842 53.842 56.876 -3.034 RESID 52 (D): CB 40.388 40.388 39.333 1.055 RESID 52 (D): H 8.436 8.436 8.231 0.205 RESID 53 (A): N 123.401 123.401 122.065 1.336 RESID 53 (A): HA 3.924 3.924 4.061 -0.137 RESID 53 (A): C 179.199 179.199 179.448 -0.249 RESID 53 (A): CA 55.207 55.207 54.726 0.481 RESID 53 (A): CB 19.297 19.297 18.244 1.053 RESID 53 (A): H 7.781 7.781 7.916 -0.135 RESID 54 (V): N 116.110 116.110 118.634 -2.524 RESID 54 (V): HA 3.449 3.449 3.564 -0.115 RESID 54 (V): C 176.334 176.334 177.964 -1.630 RESID 54 (V): CA 66.250 66.250 66.555 -0.305 RESID 54 (V): CB 30.937 30.937 30.863 0.074 RESID 54 (V): H 8.306 8.306 8.144 0.162 RESID 55 (D): N 120.466 120.466 119.687 0.779 RESID 55 (D): HA 4.153 4.153 4.426 -0.273 RESID 55 (D): C 178.319 178.319 178.934 -0.615 RESID 55 (D): CA 57.583 57.583 57.051 0.532 RESID 55 (D): CB 40.838 40.838 40.229 0.609 RESID 55 (D): H 7.689 7.689 8.128 -0.439 RESID 56 (K): N 119.074 119.074 119.402 -0.328 RESID 56 (K): HA 3.966 3.966 4.065 -0.099 RESID 56 (K): C 178.703 178.703 179.211 -0.508 RESID 56 (K): CA 58.769 58.769 59.152 -0.383 RESID 56 (K): CB 32.441 32.441 32.604 -0.163 RESID 56 (K): H 7.645 7.645 7.334 0.311 RESID 57 (V): N 119.756 119.756 117.120 2.636 RESID 57 (V): HA 3.719 3.719 3.948 -0.229 RESID 57 (V): C 177.546 177.546 177.525 0.021 RESID 57 (V): CA 65.891 65.891 64.876 1.015 RESID 57 (V): CB 31.639 31.639 31.015 0.624 RESID 57 (V): H 7.933 7.933 8.267 -0.334 RESID 58 (M): N 118.541 118.541 119.564 -1.023 RESID 58 (M): HA 3.928 3.928 4.108 -0.180 RESID 58 (M): C 176.937 176.937 178.540 -1.603 RESID 58 (M): CA 58.527 58.527 58.411 0.116 RESID 58 (M): CB 31.330 31.330 31.035 0.295 RESID 58 (M): H 8.443 8.443 7.693 0.750 RESID 59 (K): N 116.084 116.084 117.861 -1.777 RESID 59 (K): HA 3.915 3.915 3.969 -0.054 RESID 59 (K): C 178.797 178.797 178.318 0.479 RESID 59 (K): CA 58.934 58.934 59.398 -0.464 RESID 59 (K): CB 32.476 32.476 32.018 0.458 RESID 59 (K): H 7.639 7.639 7.857 -0.218 RESID 60 (E): N 117.190 117.190 118.584 -1.394 RESID 60 (E): HA 4.029 4.029 4.080 -0.051 RESID 60 (E): C 178.130 178.130 178.623 -0.493 RESID 60 (E): CA 58.244 58.244 58.548 -0.304 RESID 60 (E): CB 29.912 29.912 29.834 0.079 RESID 60 (E): H 7.615 7.615 7.381 0.234 RESID 61 (L): N 116.051 116.051 117.682 -1.631 RESID 61 (L): HA 4.348 4.348 4.137 0.211 RESID 61 (L): C 178.840 178.840 177.573 1.267 RESID 61 (L): CA 55.238 55.238 57.078 -1.840 RESID 61 (L): CB 44.032 44.032 42.522 1.510 RESID 61 (L): H 8.051 8.051 7.734 0.317 RESID 62 (D): N 116.893 116.893 117.771 -0.878 RESID 62 (D): HA 4.687 4.687 4.625 0.062 RESID 62 (D): C 176.520 176.520 175.999 0.521 RESID 62 (D): CA 53.378 53.378 53.453 -0.075 RESID 62 (D): CB 38.836 38.836 41.676 -2.840 RESID 62 (D): H 8.037 8.037 7.925 0.112 RESID 63 (E): N 129.208 129.208 126.248 2.960 RESID 63 (E): HA 4.035 4.035 3.999 0.036 RESID 63 (E): C 177.453 177.453 177.975 -0.522 RESID 63 (E): CA 58.563 58.563 58.465 0.098 RESID 63 (E): CB 30.373 30.373 29.916 0.457 RESID 63 (E): H 8.367 8.367 8.508 -0.141 RESID 64 (N): N 112.618 112.618 116.085 -3.467 RESID 64 (N): HA 4.728 4.728 4.483 0.245 RESID 64 (N): C 176.408 176.408 176.107 0.301 RESID 64 (N): CA 51.871 51.871 54.766 -2.895 RESID 64 (N): CB 37.189 37.189 38.736 -1.547 RESID 64 (N): H 8.003 8.003 8.405 -0.402 RESID 65 (G): N 109.111 109.111 106.126 2.985 RESID 65 (G): C 174.875 174.875 174.701 0.174 RESID 65 (G): CA 47.387 47.387 46.062 1.325 RESID 65 (G): H 7.559 7.559 7.923 -0.364 RESID 66 (D): N 119.196 119.196 119.374 -0.178 RESID 66 (D): HA 4.530 4.530 4.366 0.164 RESID 66 (D): C 177.275 177.275 177.867 -0.592 RESID 66 (D): CA 53.200 53.200 54.568 -1.368 RESID 66 (D): CB 40.371 40.371 40.820 -0.449 RESID 66 (D): H 8.130 8.130 7.648 0.482 RESID 67 (G): N 113.254 113.254 108.233 5.021 RESID 67 (G): C 172.520 172.520 174.050 -1.530 RESID 67 (G): CA 45.550 45.550 44.998 0.552 RESID 67 (G): H 10.301 10.301 8.076 2.225 RESID 68 (E): N 117.002 117.002 119.777 -2.775 RESID 68 (E): HA 4.805 4.805 4.724 0.081 RESID 68 (E): C 175.151 175.151 175.549 -0.398 RESID 68 (E): CA 54.428 54.428 55.020 -0.592 RESID 68 (E): CB 36.146 36.146 32.616 3.530 RESID 68 (E): H 7.739 7.739 8.633 -0.894 RESID 69 (V): N 125.146 125.146 116.385 8.761 RESID 69 (V): HA 5.235 5.235 4.874 0.361 RESID 69 (V): C 175.901 175.901 174.533 1.368 RESID 69 (V): CA 61.072 61.072 59.580 1.492 RESID 69 (V): H 9.408 9.408 8.180 1.228 RESID 70 (D): N 129.208 129.208 121.772 7.436 RESID 70 (D): HA 5.146 5.146 5.011 0.135 RESID 70 (D): C 174.952 174.952 176.666 -1.714 RESID 70 (D): CA 52.410 52.410 52.196 0.214 RESID 70 (D): CB 41.555 41.555 43.779 -2.224 RESID 70 (D): H 9.119 9.119 8.510 0.609 RESID 71 (F): N 118.382 118.382 123.318 -4.936 RESID 71 (F): HA 2.903 2.903 3.716 -0.813 RESID 71 (F): C 176.522 176.522 177.152 -0.630 RESID 71 (F): CA 63.578 63.578 62.204 1.374 RESID 71 (F): CB 39.374 39.374 39.220 0.154 RESID 71 (F): H 8.963 8.963 8.831 0.132 RESID 72 (Q): N 116.673 116.673 117.779 -1.106 RESID 72 (Q): HA 3.692 3.692 3.963 -0.271 RESID 72 (Q): C 178.083 178.083 178.269 -0.186 RESID 72 (Q): CA 59.574 59.574 59.751 -0.177 RESID 72 (Q): CB 28.265 28.265 28.093 0.172 RESID 72 (Q): H 8.037 8.037 8.944 -0.907 RESID 73 (E): N 120.169 120.169 119.608 0.561 RESID 73 (E): HA 4.093 4.093 3.992 0.101 RESID 73 (E): C 178.561 178.561 178.757 -0.196 RESID 73 (E): CA 58.482 58.482 59.045 -0.563 RESID 73 (E): CB 30.260 30.260 29.622 0.638 RESID 73 (E): H 8.309 8.309 7.779 0.530 RESID 74 (Y): N 121.466 121.466 121.883 -0.417 RESID 74 (Y): HA 4.101 4.101 4.006 0.095 RESID 74 (Y): C 176.482 176.482 177.349 -0.867 RESID 74 (Y): CA 59.609 59.609 61.663 -2.054 RESID 74 (Y): CB 37.748 37.748 38.299 -0.551 RESID 74 (Y): H 8.343 8.343 8.510 -0.167 RESID 75 (V): N 120.342 120.342 119.061 1.281 RESID 75 (V): HA 2.901 2.901 3.375 -0.474 RESID 75 (V): C 176.555 176.555 177.395 -0.840 RESID 75 (V): CA 66.186 66.186 66.580 -0.394 RESID 75 (V): CB 30.737 30.737 31.703 -0.966 RESID 75 (V): H 8.091 8.091 8.042 0.049 RESID 76 (V): N 120.251 120.251 117.349 2.902 RESID 76 (V): HA 3.426 3.426 3.676 -0.250 RESID 76 (V): C 178.699 178.699 177.368 1.331 RESID 76 (V): CA 66.793 66.793 65.892 0.901 RESID 76 (V): CB 31.213 31.213 30.937 0.276 RESID 76 (V): H 7.112 7.112 7.201 -0.089 RESID 77 (L): N 120.890 120.890 122.298 -1.408 RESID 77 (L): HA 4.025 4.025 3.891 0.134 RESID 77 (L): C 177.341 177.341 178.575 -1.234 RESID 77 (L): CA 57.770 57.770 58.211 -0.441 RESID 77 (L): CB 40.531 40.531 41.555 -1.024 RESID 77 (L): H 6.855 6.855 7.849 -0.994 RESID 78 (V): N 116.928 116.928 115.453 1.475 RESID 78 (V): HA 3.133 3.133 3.609 -0.476 RESID 78 (V): C 179.122 179.122 177.377 1.745 RESID 78 (V): CA 66.706 66.706 65.622 1.084 RESID 78 (V): CB 31.498 31.498 30.647 0.851 RESID 78 (V): H 7.537 7.537 7.763 -0.226 RESID 79 (A): N 124.419 124.419 122.955 1.464 RESID 79 (A): HA 3.675 3.675 4.009 -0.334 RESID 79 (A): C 178.181 178.181 179.065 -0.884 RESID 79 (A): CA 55.995 55.995 54.745 1.250 RESID 79 (A): CB 17.776 17.776 18.004 -0.228 RESID 79 (A): H 8.957 8.957 7.644 1.313 RESID 80 (A): N 120.115 120.115 121.023 -0.908 RESID 80 (A): HA 4.043 4.043 4.035 0.008 RESID 80 (A): C 181.807 181.807 179.730 2.077 RESID 80 (A): CA 55.227 55.227 54.823 0.404 RESID 80 (A): CB 17.980 17.980 18.241 -0.261 RESID 80 (A): H 7.741 7.741 7.989 -0.248 RESID 81 (L): N 119.224 119.224 117.719 1.505 RESID 81 (L): HA 4.027 4.027 3.920 0.107 RESID 81 (L): C 179.136 179.136 179.640 -0.504 RESID 81 (L): CA 57.433 57.433 57.355 0.078 RESID 81 (L): CB 41.522 41.522 41.583 -0.061 RESID 81 (L): H 8.560 8.560 7.536 1.024 RESID 82 (T): N 120.053 120.053 116.051 4.002 RESID 82 (T): HA 3.872 3.872 3.912 -0.040 RESID 82 (T): C 176.529 176.529 176.199 0.330 RESID 82 (T): CA 68.249 68.249 66.660 1.589 RESID 82 (T): CB 67.693 67.693 68.563 -0.870 RESID 82 (T): H 8.469 8.469 8.141 0.328 RESID 83 (V): N 122.690 122.690 120.230 2.460 RESID 83 (V): HA 3.705 3.705 3.696 0.009 RESID 83 (V): C 177.733 177.733 177.062 0.671 RESID 83 (V): CA 67.323 67.323 65.924 1.399 RESID 83 (V): CB 31.789 31.789 31.259 0.530 RESID 83 (V): H 8.166 8.166 7.326 0.840 RESID 84 (A): N 121.367 121.367 122.200 -0.833 RESID 84 (A): HA 4.136 4.136 4.087 0.049 RESID 84 (A): C 180.067 180.067 179.714 0.353 RESID 84 (A): CA 55.212 55.212 55.288 -0.076 RESID 84 (A): CB 17.784 17.784 18.193 -0.409 RESID 84 (A): H 7.801 7.801 7.938 -0.137 RESID 85 (M): N 119.810 119.810 117.221 2.589 RESID 85 (M): HA 4.014 4.014 4.282 -0.268 RESID 85 (M): C 177.664 177.664 178.425 -0.761 RESID 85 (M): CA 58.977 58.977 57.577 1.400 RESID 85 (M): CB 33.632 33.632 31.123 2.509 RESID 85 (M): H 8.339 8.339 7.831 0.508 RESID 86 (N): N 119.167 119.167 118.747 0.420 RESID 86 (N): HA 4.184 4.184 4.491 -0.307 RESID 86 (N): C 176.387 176.387 177.891 -1.504 RESID 86 (N): CA 57.472 57.472 56.536 0.936 RESID 86 (N): CB 39.739 39.739 38.144 1.595 RESID 86 (N): H 8.371 8.371 7.841 0.530 RESID 87 (N): N 116.751 116.751 118.755 -2.004 RESID 87 (N): HA 4.402 4.402 4.568 -0.166 RESID 87 (N): C 176.573 176.573 177.923 -1.350 RESID 87 (N): CA 55.092 55.092 55.758 -0.666 RESID 87 (N): CB 37.756 37.756 38.546 -0.790 RESID 87 (N): H 8.117 8.117 7.782 0.335 RESID 88 (F): N 119.016 119.016 121.143 -2.127 RESID 88 (F): HA 4.287 4.287 4.235 0.052 RESID 88 (F): C 176.952 176.952 178.000 -1.048 RESID 88 (F): CA 59.797 59.797 61.408 -1.611 RESID 88 (F): CB 38.996 38.996 39.318 -0.322 RESID 88 (F): H 7.894 7.894 8.463 -0.569 RESID 89 (F): N 117.551 117.551 120.706 -3.155 RESID 89 (F): HA 4.202 4.202 4.163 0.039 RESID 89 (F): C 176.774 176.774 177.780 -1.006 RESID 89 (F): CA 59.363 59.363 61.977 -2.614 RESID 89 (F): CB 39.596 39.596 39.181 0.415 RESID 89 (F): H 7.992 7.992 9.068 -1.076 RESID 90 (W): N 118.708 118.708 120.258 -1.550 RESID 90 (W): HA 4.508 4.508 4.332 0.176 RESID 90 (W): C 176.595 176.595 176.961 -0.366 RESID 90 (W): CA 57.796 57.796 60.063 -2.268 RESID 90 (W): CB 29.647 29.647 29.367 0.280 RESID 90 (W): H 7.940 7.940 7.809 0.131 RESID 91 (E): N 120.380 120.380 116.003 4.377 RESID 91 (E): HA 4.160 4.160 3.961 0.199 RESID 91 (E): CA 57.098 57.098 58.037 -0.939 RESID 91 (E): CB 29.881 29.881 29.395 0.486 RESID 91 (E): H 7.866 7.866 7.707 0.159 RESID 92 (N): HA 4.664 4.664 4.601 0.062 RESID 92 (N): C 173.973 173.973 173.762 0.211 RESID 92 (N): CA 53.122 53.122 52.493 0.629 RESID 92 (N): CB 39.144 39.144 39.659 -0.515 N HA C CA CB H RESID 3 (E): -3.745 0.073 1.266 1.022 -0.093 0.409 RESID 4 (L): -1.039 0.029 -0.092 -0.488 0.997 1.226 RESID 5 (E): 1.738 -0.071 -0.105 0.147 0.578 -0.235 RESID 6 (T): -0.679 -0.059 -0.232 0.153 0.213 0.181 RESID 7 (A): 1.714 0.008 ----- 1.032 -0.278 -0.115 RESID 8 (M): -1.070 -0.293 ----- 2.042 1.548 0.051 RESID 9 (E): -1.207 -0.123 0.491 0.054 0.453 0.124 RESID 10 (T): 1.634 -0.038 -1.092 0.924 0.493 0.941 RESID 11 (L): -0.997 -0.281 1.639 0.865 0.458 0.261 RESID 12 (I): 0.170 0.079 -0.579 0.273 1.909 0.344 RESID 13 (N): 3.091 0.014 1.053 0.035 -0.516 0.781 RESID 14 (V): 2.907 -0.287 -1.115 0.164 0.815 0.966 RESID 15 (F): -6.005 -0.567 0.616 -0.134 0.327 -1.708 RESID 16 (H): -5.432 0.493 -0.251 -1.364 -1.598 -1.155 RESID 17 (A): 2.222 0.227 -0.676 -0.989 -0.227 -0.022 RESID 18 (H): -3.585 0.250 -2.310 -2.772 3.015 -1.258 RESID 19 (S): -1.043 -0.445 0.018 0.526 -1.402 0.556 RESID 20 (G): 1.787 ----- -1.765 -0.541 ----- 0.041 RESID 21 (K): 1.730 -0.089 0.080 1.108 -0.152 -0.473 RESID 22 (E): -2.261 0.197 ----- -0.928 0.594 2.024 RESID 23 (G): ----- ----- ----- 1.012 ----- ----- RESID 25 (K): ----- 0.405 -2.604 -1.248 -1.143 ----- RESID 26 (Y): 3.499 0.355 -3.054 -3.757 -0.322 1.425 RESID 27 (K): -2.406 0.489 -0.365 -0.134 3.353 -0.278 RESID 28 (L): 1.475 0.467 0.151 -1.127 -1.371 0.980 RESID 29 (S): 0.812 -0.233 -1.084 -0.541 -0.339 1.716 RESID 30 (K): -5.562 -0.100 -0.711 0.990 -0.172 -0.188 RESID 31 (K): -0.632 -0.195 -0.147 -0.003 1.320 -0.506 RESID 32 (E): 0.711 -0.132 -0.657 -0.642 1.690 -0.745 RESID 33 (L): -1.978 -0.126 -0.521 -0.443 -0.586 0.576 RESID 34 (K): -0.581 -0.211 -1.398 0.373 -0.388 -0.102 RESID 35 (E): -1.705 -0.096 -0.397 0.291 -0.580 0.104 RESID 36 (L): 2.195 -1.259 0.198 1.672 0.100 0.157 RESID 37 (L): 0.177 -0.260 -0.911 0.219 1.187 0.240 RESID 38 (Q): -4.465 -0.036 -0.528 -0.533 0.298 0.151 RESID 39 (T): -3.328 -0.078 0.102 -1.047 0.970 -0.352 RESID 40 (E): -1.776 0.473 0.716 -0.690 1.385 0.302 RESID 41 (L): -0.233 0.448 -0.930 -1.210 -0.177 -0.351 RESID 42 (S): -5.838 -0.062 ----- -0.009 -0.120 -0.739 RESID 43 (G): 1.845 ----- -0.839 -0.246 ----- 0.373 RESID 44 (F): -1.549 0.326 -0.156 -1.544 0.327 -0.138 RESID 45 (L): 0.204 -0.163 0.223 -1.415 0.076 -0.200 RESID 46 (D): 1.560 -0.159 0.535 0.994 1.404 0.098 RESID 47 (A): -0.625 0.249 -0.290 -0.770 0.470 0.036 RESID 48 (Q): -1.825 0.006 ----- -0.904 -0.213 -0.135 RESID 49 (K): ----- 0.167 -2.128 -2.842 0.526 ----- RESID 50 (D): -1.141 0.213 -2.191 -2.831 2.169 -0.404 RESID 51 (V): 1.718 0.312 -1.585 -2.462 0.804 0.280 RESID 52 (D): 0.780 0.447 -1.605 -3.034 1.055 0.205 RESID 53 (A): 1.336 -0.137 -0.249 0.481 1.053 -0.135 RESID 54 (V): -2.524 -0.115 -1.630 -0.305 0.074 0.162 RESID 55 (D): 0.779 -0.273 -0.615 0.532 0.609 -0.439 RESID 56 (K): -0.328 -0.099 -0.508 -0.383 -0.163 0.311 RESID 57 (V): 2.636 -0.229 0.021 1.015 0.624 -0.334 RESID 58 (M): -1.023 -0.180 -1.603 0.116 0.295 0.750 RESID 59 (K): -1.777 -0.054 0.479 -0.464 0.458 -0.218 RESID 60 (E): -1.394 -0.051 -0.493 -0.304 0.079 0.234 RESID 61 (L): -1.631 0.211 1.267 -1.840 1.510 0.317 RESID 62 (D): -0.878 0.062 0.521 -0.075 -2.840 0.112 RESID 63 (E): 2.960 0.036 -0.522 0.098 0.457 -0.141 RESID 64 (N): -3.467 0.245 0.301 -2.895 -1.547 -0.402 RESID 65 (G): 2.985 ----- 0.174 1.325 ----- -0.364 RESID 66 (D): -0.178 0.164 -0.592 -1.368 -0.449 0.482 RESID 67 (G): 5.021 ----- -1.530 0.552 ----- 2.225 RESID 68 (E): -2.775 0.081 -0.398 -0.592 3.530 -0.894 RESID 69 (V): 8.761 0.361 1.368 1.492 ----- 1.228 RESID 70 (D): 7.436 0.135 -1.714 0.214 -2.224 0.609 RESID 71 (F): -4.936 -0.813 -0.630 1.374 0.154 0.132 RESID 72 (Q): -1.106 -0.271 -0.186 -0.177 0.172 -0.907 RESID 73 (E): 0.561 0.101 -0.196 -0.563 0.638 0.530 RESID 74 (Y): -0.417 0.095 -0.867 -2.054 -0.551 -0.167 RESID 75 (V): 1.281 -0.474 -0.840 -0.394 -0.966 0.049 RESID 76 (V): 2.902 -0.250 1.331 0.901 0.276 -0.089 RESID 77 (L): -1.408 0.134 -1.234 -0.441 -1.024 -0.994 RESID 78 (V): 1.475 -0.476 1.745 1.084 0.851 -0.226 RESID 79 (A): 1.464 -0.334 -0.884 1.250 -0.228 1.313 RESID 80 (A): -0.908 0.008 2.077 0.404 -0.261 -0.248 RESID 81 (L): 1.505 0.107 -0.504 0.078 -0.061 1.024 RESID 82 (T): 4.002 -0.040 0.330 1.589 -0.870 0.328 RESID 83 (V): 2.460 0.009 0.671 1.399 0.530 0.840 RESID 84 (A): -0.833 0.049 0.353 -0.076 -0.409 -0.137 RESID 85 (M): 2.589 -0.268 -0.761 1.400 2.509 0.508 RESID 86 (N): 0.420 -0.307 -1.504 0.936 1.595 0.530 RESID 87 (N): -2.004 -0.166 -1.350 -0.666 -0.790 0.335 RESID 88 (F): -2.127 0.052 -1.048 -1.611 -0.322 -0.569 RESID 89 (F): -3.155 0.039 -1.006 -2.614 0.415 -1.076 RESID 90 (W): -1.550 0.176 -0.366 -2.268 0.280 0.131 RESID 91 (E): 4.377 0.199 ----- -0.939 0.486 0.159 RESID 92 (N): ----- 0.062 0.211 0.629 -0.515 ----- DATA CS_STAT_INFO N RMS: 2.715 ppm Count: 85 Average Difference: 0.097 +/- 2.730 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 95 Average Difference: -0.004 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.066 ppm Count: 83 Average Difference: 0.408 +/- 0.991 ppm DATA CS_STAT_INFO CA RMS: 1.249 ppm Count: 90 Average Difference: 0.267 +/- 1.227 ppm DATA CS_STAT_INFO CB RMS: 1.117 ppm Count: 84 Average Difference: -0.267 +/- 1.091 ppm DATA CS_STAT_INFO HN RMS: 0.695 ppm Count: 85 Average Difference: -0.122 +/- 0.688 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.730 4.730 4.448 0.282 RESID 2 (S): C 175.229 175.229 175.205 0.024 RESID 2 (S): CA 57.378 57.378 57.988 -0.610 RESID 2 (S): CB 65.034 65.034 64.153 0.881 RESID 3 (E): N 123.610 123.610 123.713 -0.103 RESID 3 (E): HA 4.117 4.117 4.033 0.084 RESID 3 (E): C 179.399 179.399 178.844 0.555 RESID 3 (E): CA 60.354 60.354 59.473 0.881 RESID 3 (E): CB 29.500 29.500 29.566 -0.066 RESID 3 (E): H 9.471 9.471 8.845 0.626 RESID 4 (L): N 119.878 119.878 120.258 -0.380 RESID 4 (L): HA 4.086 4.086 4.107 -0.021 RESID 4 (L): C 178.328 178.328 178.466 -0.138 RESID 4 (L): CA 58.080 58.080 58.069 0.011 RESID 4 (L): CB 42.693 42.693 41.612 1.081 RESID 4 (L): H 8.801 8.801 7.999 0.802 RESID 5 (E): N 118.960 118.960 117.719 1.241 RESID 5 (E): HA 3.996 3.996 3.978 0.018 RESID 5 (E): C 179.039 179.039 178.525 0.514 RESID 5 (E): CA 60.008 60.008 59.854 0.154 RESID 5 (E): CB 29.486 29.486 29.362 0.124 RESID 5 (E): H 8.285 8.285 7.898 0.387 RESID 6 (T): N 116.120 116.120 116.556 -0.436 RESID 6 (T): HA 3.998 3.998 4.023 -0.025 RESID 6 (T): C 176.342 176.342 176.592 -0.250 RESID 6 (T): CA 66.497 66.497 66.938 -0.441 RESID 6 (T): CB 68.598 68.598 68.512 0.086 RESID 6 (T): H 8.361 8.361 8.085 0.276 RESID 7 (A): N 126.233 126.233 124.422 1.811 RESID 7 (A): HA 4.199 4.199 4.188 0.011 RESID 7 (A): CA 55.685 55.685 54.630 1.055 RESID 7 (A): CB 18.083 18.083 18.464 -0.381 RESID 7 (A): H 8.093 8.093 8.104 -0.011 RESID 8 (M): N 117.521 117.521 118.570 -1.049 RESID 8 (M): HA 3.819 3.819 4.106 -0.287 RESID 8 (M): CA 60.880 60.880 58.781 2.099 RESID 8 (M): CB 34.270 34.270 32.727 1.543 RESID 8 (M): H 8.260 8.260 8.181 0.079 RESID 9 (E): N 117.889 117.889 118.697 -0.808 RESID 9 (E): HA 3.911 3.911 4.041 -0.130 RESID 9 (E): C 178.952 178.952 178.492 0.460 RESID 9 (E): CA 59.875 59.875 59.630 0.245 RESID 9 (E): CB 29.650 29.650 29.207 0.443 RESID 9 (E): H 8.277 8.277 8.346 -0.069 RESID 10 (T): N 118.101 118.101 116.816 1.285 RESID 10 (T): HA 4.074 4.074 4.091 -0.017 RESID 10 (T): C 175.547 175.547 176.642 -1.095 RESID 10 (T): CA 67.390 67.390 66.616 0.774 RESID 10 (T): CB 68.717 68.717 68.418 0.299 RESID 10 (T): H 8.386 8.386 7.447 0.939 RESID 11 (L): N 119.752 119.752 121.027 -1.275 RESID 11 (L): HA 3.942 3.942 4.154 -0.212 RESID 11 (L): C 180.890 180.890 179.174 1.716 RESID 11 (L): CA 59.187 59.187 57.984 1.203 RESID 11 (L): CB 41.810 41.810 41.481 0.329 RESID 11 (L): H 8.133 8.133 7.940 0.193 RESID 12 (I): N 119.545 119.545 119.963 -0.418 RESID 12 (I): HA 3.930 3.930 3.649 0.281 RESID 12 (I): C 177.898 177.898 178.163 -0.265 RESID 12 (I): CA 65.627 65.627 65.597 0.030 RESID 12 (I): CB 39.408 39.408 37.539 1.869 RESID 12 (I): H 7.707 7.707 7.485 0.222 RESID 13 (N): N 121.759 121.759 118.841 2.918 RESID 13 (N): HA 4.556 4.556 4.645 -0.089 RESID 13 (N): C 178.891 178.891 177.821 1.070 RESID 13 (N): CA 56.390 56.390 56.400 -0.010 RESID 13 (N): CB 37.952 37.952 38.517 -0.565 RESID 13 (N): H 9.099 9.099 8.519 0.580 RESID 14 (V): N 120.595 120.595 117.630 2.965 RESID 14 (V): HA 3.815 3.815 4.026 -0.211 RESID 14 (V): C 177.122 177.122 178.208 -1.086 RESID 14 (V): CA 66.438 66.438 65.699 0.739 RESID 14 (V): CB 31.745 31.745 31.144 0.601 RESID 14 (V): H 8.982 8.982 7.815 1.167 RESID 15 (F): N 117.585 117.585 123.238 -5.653 RESID 15 (F): HA 3.464 3.464 3.929 -0.465 RESID 15 (F): C 177.288 177.288 176.950 0.338 RESID 15 (F): CA 62.665 62.665 62.646 0.019 RESID 15 (F): CB 39.294 39.294 39.136 0.158 RESID 15 (F): H 6.989 6.989 8.401 -1.412 RESID 16 (H): N 114.928 114.928 118.055 -3.127 RESID 16 (H): HA 4.792 4.792 4.200 0.592 RESID 16 (H): C 177.242 177.242 177.808 -0.566 RESID 16 (H): CA 58.296 58.296 59.959 -1.663 RESID 16 (H): CB 28.385 28.385 29.514 -1.129 RESID 16 (H): H 7.815 7.815 8.468 -0.653 RESID 17 (A): N 123.335 123.335 121.785 1.550 RESID 17 (A): HA 4.029 4.029 3.939 0.090 RESID 17 (A): C 178.803 178.803 179.639 -0.836 RESID 17 (A): CA 54.061 54.061 55.129 -1.068 RESID 17 (A): CB 17.780 17.780 18.091 -0.311 RESID 17 (A): H 8.109 8.109 8.376 -0.267 RESID 18 (H): N 113.591 113.591 117.535 -3.944 RESID 18 (H): HA 4.378 4.378 4.189 0.189 RESID 18 (H): C 175.536 175.536 178.123 -2.587 RESID 18 (H): CA 57.392 57.392 60.149 -2.757 RESID 18 (H): CB 32.540 32.540 29.413 3.127 RESID 18 (H): H 7.049 7.049 8.511 -1.462 RESID 19 (S): N 113.634 113.634 114.916 -1.282 RESID 19 (S): HA 3.656 3.656 4.203 -0.547 RESID 19 (S): C 176.740 176.740 176.547 0.193 RESID 19 (S): CA 61.272 61.272 61.294 -0.022 RESID 19 (S): CB 61.235 61.235 62.614 -1.379 RESID 19 (S): H 8.465 8.465 8.123 0.342 RESID 20 (G): N 111.629 111.629 109.080 2.549 RESID 20 (G): C 173.486 173.486 175.165 -1.679 RESID 20 (G): CA 45.321 45.321 46.187 -0.866 RESID 20 (G): H 7.756 7.756 8.078 -0.322 RESID 21 (K): N 122.117 122.117 120.827 1.290 RESID 21 (K): HA 3.908 3.908 4.057 -0.149 RESID 21 (K): C 177.124 177.124 177.190 -0.066 RESID 21 (K): CA 59.398 59.398 58.471 0.927 RESID 21 (K): CB 32.631 32.631 32.883 -0.252 RESID 21 (K): H 7.206 7.206 7.611 -0.405 RESID 22 (E): N 115.840 115.840 117.590 -1.750 RESID 22 (E): HA 4.656 4.656 4.431 0.225 RESID 22 (E): CA 54.156 54.156 55.356 -1.200 RESID 22 (E): CB 33.103 33.103 32.117 0.986 RESID 22 (E): H 9.370 9.370 7.476 1.894 RESID 23 (G): CA 45.829 45.829 46.408 -0.579 RESID 25 (K): HA 4.285 4.285 3.874 0.411 RESID 25 (K): C 176.297 176.297 177.298 -1.001 RESID 25 (K): CA 57.916 57.916 59.255 -1.339 RESID 25 (K): CB 31.257 31.257 32.210 -0.953 RESID 26 (Y): N 119.946 119.946 116.803 3.143 RESID 26 (Y): HA 4.663 4.663 4.479 0.184 RESID 26 (Y): C 173.587 173.587 176.330 -2.743 RESID 26 (Y): CA 56.230 56.230 60.049 -3.819 RESID 26 (Y): CB 37.961 37.961 38.535 -0.574 RESID 26 (Y): H 9.450 9.450 7.879 1.571 RESID 27 (K): N 114.809 114.809 117.403 -2.594 RESID 27 (K): HA 5.106 5.106 4.682 0.424 RESID 27 (K): C 174.574 174.574 174.343 0.231 RESID 27 (K): CA 54.987 54.987 54.919 0.068 RESID 27 (K): CB 38.777 38.777 36.194 2.583 RESID 27 (K): H 7.104 7.104 8.674 -1.570 RESID 28 (L): N 125.814 125.814 125.359 0.455 RESID 28 (L): HA 5.162 5.162 4.963 0.199 RESID 28 (L): C 175.852 175.852 175.383 0.469 RESID 28 (L): CA 52.752 52.752 53.398 -0.646 RESID 28 (L): CB 42.998 42.998 44.943 -1.945 RESID 28 (L): H 9.759 9.759 8.669 1.090 RESID 29 (S): N 120.926 120.926 120.773 0.153 RESID 29 (S): HA 4.552 4.552 4.638 -0.086 RESID 29 (S): C 174.361 174.361 175.485 -1.124 RESID 29 (S): CA 56.290 56.290 57.103 -0.813 RESID 29 (S): CB 65.304 65.304 65.100 0.204 RESID 29 (S): H 9.919 9.919 8.391 1.528 RESID 30 (K): N 120.307 120.307 124.413 -4.106 RESID 30 (K): HA 3.838 3.838 3.947 -0.109 RESID 30 (K): C 177.758 177.758 178.690 -0.932 RESID 30 (K): CA 61.317 61.317 60.057 1.260 RESID 30 (K): CB 32.135 32.135 32.397 -0.262 RESID 30 (K): H 8.874 8.874 9.065 -0.191 RESID 31 (K): N 118.292 118.292 118.321 -0.029 RESID 31 (K): HA 3.904 3.904 4.001 -0.097 RESID 31 (K): C 178.651 178.651 178.538 0.113 RESID 31 (K): CA 59.383 59.383 59.818 -0.435 RESID 31 (K): CB 33.096 33.096 31.931 1.165 RESID 31 (K): H 7.940 7.940 8.261 -0.321 RESID 32 (E): N 119.337 119.337 120.368 -1.031 RESID 32 (E): HA 3.907 3.907 4.222 -0.315 RESID 32 (E): C 178.422 178.422 179.084 -0.662 RESID 32 (E): CA 58.785 58.785 59.135 -0.350 RESID 32 (E): CB 30.997 30.997 29.614 1.383 RESID 32 (E): H 7.535 7.535 7.800 -0.265 RESID 33 (L): N 119.503 119.503 121.516 -2.013 RESID 33 (L): HA 3.910 3.910 4.030 -0.120 RESID 33 (L): C 177.573 177.573 178.182 -0.609 RESID 33 (L): CA 57.722 57.722 58.202 -0.480 RESID 33 (L): CB 41.534 41.534 41.976 -0.442 RESID 33 (L): H 9.098 9.098 8.222 0.876 RESID 34 (K): N 119.138 119.138 120.152 -1.014 RESID 34 (K): HA 3.647 3.647 3.916 -0.269 RESID 34 (K): C 177.325 177.325 178.847 -1.522 RESID 34 (K): CA 60.654 60.654 60.053 0.601 RESID 34 (K): CB 32.005 32.005 32.229 -0.224 RESID 34 (K): H 8.276 8.276 8.268 0.008 RESID 35 (E): N 117.517 117.517 119.877 -2.360 RESID 35 (E): HA 3.963 3.963 4.095 -0.132 RESID 35 (E): C 178.742 178.742 178.915 -0.173 RESID 35 (E): CA 59.515 59.515 59.414 0.101 RESID 35 (E): CB 29.050 29.050 29.741 -0.691 RESID 35 (E): H 7.757 7.757 7.750 0.007 RESID 36 (L): N 124.513 124.513 122.149 2.364 RESID 36 (L): HA 2.684 2.684 3.971 -1.287 RESID 36 (L): C 178.503 178.503 178.615 -0.112 RESID 36 (L): CA 59.820 59.820 58.151 1.669 RESID 36 (L): CB 41.987 41.987 41.808 0.179 RESID 36 (L): H 8.336 8.336 8.266 0.070 RESID 37 (L): N 118.901 118.901 118.655 0.246 RESID 37 (L): HA 3.725 3.725 4.004 -0.279 RESID 37 (L): C 178.529 178.529 179.637 -1.108 RESID 37 (L): CA 58.365 58.365 58.157 0.208 RESID 37 (L): CB 41.793 41.793 40.634 1.159 RESID 37 (L): H 8.696 8.696 8.510 0.186 RESID 38 (Q): N 114.582 114.582 118.279 -3.697 RESID 38 (Q): HA 3.959 3.959 4.205 -0.246 RESID 38 (Q): C 177.534 177.534 178.606 -1.072 RESID 38 (Q): CA 58.597 58.597 58.239 0.358 RESID 38 (Q): CB 29.202 29.202 27.993 1.209 RESID 38 (Q): H 8.535 8.535 8.453 0.082 RESID 39 (T): N 110.032 110.032 114.115 -4.083 RESID 39 (T): HA 4.241 4.241 4.135 0.106 RESID 39 (T): C 176.324 176.324 176.068 0.256 RESID 39 (T): CA 64.792 64.792 65.633 -0.841 RESID 39 (T): CB 70.020 70.020 68.864 1.156 RESID 39 (T): H 7.874 7.874 8.508 -0.634 RESID 40 (E): N 117.312 117.312 118.955 -1.643 RESID 40 (E): HA 4.761 4.761 4.304 0.457 RESID 40 (E): C 177.746 177.746 176.883 0.863 RESID 40 (E): CA 56.382 56.382 57.094 -0.713 RESID 40 (E): CB 31.675 31.675 30.325 1.350 RESID 40 (E): H 8.453 8.453 8.149 0.304 RESID 41 (L): N 121.084 121.084 121.337 -0.253 RESID 41 (L): HA 5.012 5.012 4.567 0.445 RESID 41 (L): C 176.802 176.802 177.667 -0.865 RESID 41 (L): CA 52.675 52.675 53.864 -1.189 RESID 41 (L): CB 43.709 43.709 43.834 -0.125 RESID 41 (L): H 7.676 7.676 8.014 -0.338 RESID 42 (S): N 116.572 116.572 122.832 -6.260 RESID 42 (S): HA 4.042 4.042 4.115 -0.073 RESID 42 (S): CA 61.686 61.686 61.750 -0.064 RESID 42 (S): CB 62.736 62.736 62.892 -0.156 RESID 42 (S): H 8.259 8.259 9.017 -0.758 RESID 43 (G): N 111.411 111.411 109.698 1.713 RESID 43 (G): C 175.539 175.539 176.330 -0.791 RESID 43 (G): CA 46.183 46.183 46.419 -0.236 RESID 43 (G): H 8.856 8.856 8.477 0.379 RESID 44 (F): N 122.411 122.411 124.131 -1.720 RESID 44 (F): HA 4.346 4.346 4.040 0.306 RESID 44 (F): C 176.886 176.886 177.121 -0.235 RESID 44 (F): CA 59.861 59.861 61.365 -1.504 RESID 44 (F): CB 39.639 39.639 39.276 0.363 RESID 44 (F): H 7.966 7.966 8.117 -0.151 RESID 45 (L): N 119.373 119.373 120.521 -1.148 RESID 45 (L): HA 3.911 3.911 4.046 -0.135 RESID 45 (L): C 178.141 178.141 177.598 0.543 RESID 45 (L): CA 56.394 56.394 57.633 -1.239 RESID 45 (L): CB 41.920 41.920 41.857 0.063 RESID 45 (L): H 8.175 8.175 8.384 -0.209 RESID 46 (D): N 119.841 119.841 118.481 1.360 RESID 46 (D): HA 4.365 4.365 4.569 -0.204 RESID 46 (D): C 176.755 176.755 177.286 -0.531 RESID 46 (D): CA 55.543 55.543 54.381 1.162 RESID 46 (D): CB 40.858 40.858 40.109 0.749 RESID 46 (D): H 8.305 8.305 8.299 0.006 RESID 47 (A): N 120.823 120.823 122.770 -1.947 RESID 47 (A): HA 4.143 4.143 3.931 0.212 RESID 47 (A): C 177.771 177.771 177.142 0.629 RESID 47 (A): CA 52.886 52.886 52.255 0.631 RESID 47 (A): CB 18.707 18.707 17.520 1.187 RESID 47 (A): H 7.569 7.569 7.534 0.035 RESID 48 (Q): N 116.276 116.276 118.691 -2.415 RESID 48 (Q): HA 4.114 4.114 4.132 -0.018 RESID 48 (Q): CA 55.241 55.241 55.392 -0.151 RESID 48 (Q): CB 28.419 28.419 29.307 -0.888 RESID 48 (Q): H 7.630 7.630 7.706 -0.076 RESID 49 (K): HA 4.110 4.110 3.900 0.210 RESID 49 (K): C 176.043 176.043 177.932 -1.889 RESID 49 (K): CA 56.708 56.708 59.493 -2.785 RESID 49 (K): CB 32.161 32.161 31.841 0.320 RESID 50 (D): N 118.661 118.661 120.754 -2.093 RESID 50 (D): HA 4.612 4.612 4.375 0.237 RESID 50 (D): C 176.379 176.379 178.456 -2.077 RESID 50 (D): CA 53.995 53.995 56.851 -2.856 RESID 50 (D): CB 41.931 41.931 39.846 2.085 RESID 50 (D): H 8.000 8.000 8.436 -0.436 RESID 51 (V): N 121.056 121.056 119.879 1.177 RESID 51 (V): HA 3.958 3.958 3.680 0.278 RESID 51 (V): C 176.124 176.124 176.960 -0.836 RESID 51 (V): CA 63.570 63.570 64.999 -1.429 RESID 51 (V): CB 32.255 32.255 31.770 0.485 RESID 51 (V): H 8.241 8.241 8.021 0.220 RESID 52 (D): N 121.216 121.216 121.244 -0.028 RESID 52 (D): HA 4.754 4.754 4.326 0.428 RESID 52 (D): C 176.362 176.362 178.200 -1.838 RESID 52 (D): CA 53.842 53.842 56.957 -3.115 RESID 52 (D): CB 40.388 40.388 39.390 0.998 RESID 52 (D): H 8.436 8.436 8.376 0.060 RESID 53 (A): N 123.401 123.401 122.351 1.050 RESID 53 (A): HA 3.924 3.924 4.070 -0.146 RESID 53 (A): C 179.199 179.199 179.426 -0.227 RESID 53 (A): CA 55.207 55.207 54.744 0.463 RESID 53 (A): CB 19.297 19.297 18.150 1.147 RESID 53 (A): H 7.781 7.781 8.092 -0.311 RESID 54 (V): N 116.110 116.110 119.267 -3.157 RESID 54 (V): HA 3.449 3.449 3.669 -0.220 RESID 54 (V): C 176.334 176.334 177.317 -0.983 RESID 54 (V): CA 66.250 66.250 65.532 0.718 RESID 54 (V): CB 30.937 30.937 31.211 -0.274 RESID 54 (V): H 8.306 8.306 8.016 0.290 RESID 55 (D): N 120.466 120.466 119.258 1.208 RESID 55 (D): HA 4.153 4.153 4.402 -0.249 RESID 55 (D): C 178.319 178.319 178.847 -0.528 RESID 55 (D): CA 57.583 57.583 57.431 0.152 RESID 55 (D): CB 40.838 40.838 40.663 0.175 RESID 55 (D): H 7.689 7.689 8.138 -0.449 RESID 56 (K): N 119.074 119.074 120.029 -0.955 RESID 56 (K): HA 3.966 3.966 4.096 -0.130 RESID 56 (K): C 178.703 178.703 179.435 -0.732 RESID 56 (K): CA 58.769 58.769 59.049 -0.280 RESID 56 (K): CB 32.441 32.441 32.520 -0.079 RESID 56 (K): H 7.645 7.645 7.379 0.266 RESID 57 (V): N 119.756 119.756 121.450 -1.694 RESID 57 (V): HA 3.719 3.719 3.690 0.029 RESID 57 (V): C 177.546 177.546 177.264 0.282 RESID 57 (V): CA 65.891 65.891 65.558 0.333 RESID 57 (V): CB 31.639 31.639 31.883 -0.244 RESID 57 (V): H 7.933 7.933 8.347 -0.414 RESID 58 (M): N 118.541 118.541 118.197 0.344 RESID 58 (M): HA 3.928 3.928 4.132 -0.204 RESID 58 (M): C 176.937 176.937 177.801 -0.864 RESID 58 (M): CA 58.527 58.527 57.706 0.821 RESID 58 (M): CB 31.330 31.330 31.543 -0.213 RESID 58 (M): H 8.443 8.443 7.754 0.689 RESID 59 (K): N 116.084 116.084 116.953 -0.869 RESID 59 (K): HA 3.915 3.915 4.012 -0.097 RESID 59 (K): C 178.797 178.797 178.404 0.393 RESID 59 (K): CA 58.934 58.934 59.163 -0.229 RESID 59 (K): CB 32.476 32.476 31.980 0.496 RESID 59 (K): H 7.639 7.639 7.632 0.007 RESID 60 (E): N 117.190 117.190 117.663 -0.473 RESID 60 (E): HA 4.029 4.029 4.066 -0.037 RESID 60 (E): C 178.130 178.130 178.206 -0.076 RESID 60 (E): CA 58.244 58.244 58.440 -0.196 RESID 60 (E): CB 29.912 29.912 29.807 0.105 RESID 60 (E): H 7.615 7.615 7.686 -0.071 RESID 61 (L): N 116.051 116.051 116.724 -0.673 RESID 61 (L): HA 4.348 4.348 4.121 0.227 RESID 61 (L): C 178.840 178.840 177.425 1.415 RESID 61 (L): CA 55.238 55.238 56.593 -1.355 RESID 61 (L): CB 44.032 44.032 42.205 1.827 RESID 61 (L): H 8.051 8.051 7.188 0.863 RESID 62 (D): N 116.893 116.893 117.852 -0.959 RESID 62 (D): HA 4.687 4.687 4.562 0.125 RESID 62 (D): C 176.520 176.520 176.405 0.115 RESID 62 (D): CA 53.378 53.378 53.517 -0.139 RESID 62 (D): CB 38.836 38.836 41.495 -2.659 RESID 62 (D): H 8.037 8.037 7.869 0.168 RESID 63 (E): N 129.208 129.208 124.960 4.248 RESID 63 (E): HA 4.035 4.035 4.041 -0.006 RESID 63 (E): C 177.453 177.453 178.043 -0.590 RESID 63 (E): CA 58.563 58.563 58.255 0.308 RESID 63 (E): CB 30.373 30.373 29.762 0.611 RESID 63 (E): H 8.367 8.367 8.495 -0.128 RESID 64 (N): N 112.618 112.618 117.490 -4.872 RESID 64 (N): HA 4.728 4.728 4.503 0.225 RESID 64 (N): C 176.408 176.408 176.532 -0.124 RESID 64 (N): CA 51.871 51.871 54.567 -2.696 RESID 64 (N): CB 37.189 37.189 38.786 -1.597 RESID 64 (N): H 8.003 8.003 8.344 -0.341 RESID 65 (G): N 109.111 109.111 106.789 2.322 RESID 65 (G): C 174.875 174.875 174.817 0.058 RESID 65 (G): CA 47.387 47.387 46.098 1.289 RESID 65 (G): H 7.559 7.559 8.211 -0.652 RESID 66 (D): N 119.196 119.196 119.423 -0.227 RESID 66 (D): HA 4.530 4.530 4.417 0.113 RESID 66 (D): C 177.275 177.275 177.633 -0.358 RESID 66 (D): CA 53.200 53.200 54.273 -1.073 RESID 66 (D): CB 40.371 40.371 40.236 0.135 RESID 66 (D): H 8.130 8.130 7.951 0.179 RESID 67 (G): N 113.254 113.254 108.071 5.183 RESID 67 (G): C 172.520 172.520 173.844 -1.324 RESID 67 (G): CA 45.550 45.550 44.823 0.727 RESID 67 (G): H 10.301 10.301 8.094 2.207 RESID 68 (E): N 117.002 117.002 120.225 -3.223 RESID 68 (E): HA 4.805 4.805 4.556 0.249 RESID 68 (E): C 175.151 175.151 175.064 0.087 RESID 68 (E): CA 54.428 54.428 55.076 -0.648 RESID 68 (E): CB 36.146 36.146 32.550 3.596 RESID 68 (E): H 7.739 7.739 8.922 -1.183 RESID 69 (V): N 125.146 125.146 123.088 2.058 RESID 69 (V): HA 5.235 5.235 4.721 0.514 RESID 69 (V): C 175.901 175.901 175.127 0.774 RESID 69 (V): CA 61.072 61.072 59.982 1.090 RESID 69 (V): H 9.408 9.408 8.006 1.402 RESID 70 (D): N 129.208 129.208 125.866 3.342 RESID 70 (D): HA 5.146 5.146 5.066 0.080 RESID 70 (D): C 174.952 174.952 177.050 -2.098 RESID 70 (D): CA 52.410 52.410 52.727 -0.317 RESID 70 (D): CB 41.555 41.555 43.346 -1.791 RESID 70 (D): H 9.119 9.119 8.181 0.938 RESID 71 (F): N 118.382 118.382 123.202 -4.820 RESID 71 (F): HA 2.903 2.903 3.677 -0.774 RESID 71 (F): C 176.522 176.522 177.036 -0.514 RESID 71 (F): CA 63.578 63.578 62.829 0.749 RESID 71 (F): CB 39.374 39.374 39.491 -0.117 RESID 71 (F): H 8.963 8.963 9.069 -0.106 RESID 72 (Q): N 116.673 116.673 118.077 -1.404 RESID 72 (Q): HA 3.692 3.692 3.959 -0.267 RESID 72 (Q): C 178.083 178.083 178.206 -0.123 RESID 72 (Q): CA 59.574 59.574 59.788 -0.214 RESID 72 (Q): CB 28.265 28.265 28.067 0.198 RESID 72 (Q): H 8.037 8.037 8.844 -0.807 RESID 73 (E): N 120.169 120.169 119.387 0.782 RESID 73 (E): HA 4.093 4.093 4.002 0.091 RESID 73 (E): C 178.561 178.561 178.814 -0.253 RESID 73 (E): CA 58.482 58.482 59.174 -0.692 RESID 73 (E): CB 30.260 30.260 29.491 0.769 RESID 73 (E): H 8.309 8.309 7.574 0.735 RESID 74 (Y): N 121.466 121.466 121.840 -0.374 RESID 74 (Y): HA 4.101 4.101 4.085 0.016 RESID 74 (Y): C 176.482 176.482 177.431 -0.949 RESID 74 (Y): CA 59.609 59.609 61.507 -1.898 RESID 74 (Y): CB 37.748 37.748 38.587 -0.838 RESID 74 (Y): H 8.343 8.343 8.386 -0.043 RESID 75 (V): N 120.342 120.342 118.790 1.552 RESID 75 (V): HA 2.901 2.901 3.415 -0.514 RESID 75 (V): C 176.555 176.555 177.740 -1.185 RESID 75 (V): CA 66.186 66.186 65.530 0.656 RESID 75 (V): CB 30.737 30.737 31.116 -0.379 RESID 75 (V): H 8.091 8.091 7.918 0.173 RESID 76 (V): N 120.251 120.251 117.265 2.986 RESID 76 (V): HA 3.426 3.426 3.721 -0.295 RESID 76 (V): C 178.699 178.699 177.345 1.354 RESID 76 (V): CA 66.793 66.793 65.882 0.911 RESID 76 (V): CB 31.213 31.213 31.251 -0.038 RESID 76 (V): H 7.112 7.112 7.176 -0.064 RESID 77 (L): N 120.890 120.890 120.967 -0.077 RESID 77 (L): HA 4.025 4.025 3.913 0.112 RESID 77 (L): C 177.341 177.341 178.407 -1.066 RESID 77 (L): CA 57.770 57.770 57.907 -0.137 RESID 77 (L): CB 40.531 40.531 41.830 -1.299 RESID 77 (L): H 6.855 6.855 7.727 -0.872 RESID 78 (V): N 116.928 116.928 115.144 1.784 RESID 78 (V): HA 3.133 3.133 3.584 -0.451 RESID 78 (V): C 179.122 179.122 177.103 2.019 RESID 78 (V): CA 66.706 66.706 65.344 1.362 RESID 78 (V): CB 31.498 31.498 30.668 0.830 RESID 78 (V): H 7.537 7.537 7.811 -0.275 RESID 79 (A): N 124.419 124.419 122.833 1.586 RESID 79 (A): HA 3.675 3.675 3.984 -0.309 RESID 79 (A): C 178.181 178.181 178.938 -0.757 RESID 79 (A): CA 55.995 55.995 54.736 1.259 RESID 79 (A): CB 17.776 17.776 17.873 -0.097 RESID 79 (A): H 8.957 8.957 7.367 1.590 RESID 80 (A): N 120.115 120.115 121.067 -0.952 RESID 80 (A): HA 4.043 4.043 4.042 0.001 RESID 80 (A): C 181.807 181.807 179.702 2.105 RESID 80 (A): CA 55.227 55.227 54.786 0.441 RESID 80 (A): CB 17.980 17.980 18.321 -0.341 RESID 80 (A): H 7.741 7.741 7.509 0.232 RESID 81 (L): N 119.224 119.224 117.853 1.371 RESID 81 (L): HA 4.027 4.027 3.997 0.030 RESID 81 (L): C 179.136 179.136 179.729 -0.593 RESID 81 (L): CA 57.433 57.433 57.944 -0.511 RESID 81 (L): CB 41.522 41.522 41.516 0.006 RESID 81 (L): H 8.560 8.560 7.561 0.999 RESID 82 (T): N 120.053 120.053 116.682 3.371 RESID 82 (T): HA 3.872 3.872 3.881 -0.009 RESID 82 (T): C 176.529 176.529 176.754 -0.225 RESID 82 (T): CA 68.249 68.249 66.691 1.558 RESID 82 (T): CB 67.693 67.693 68.350 -0.658 RESID 82 (T): H 8.469 8.469 8.163 0.306 RESID 83 (V): N 122.690 122.690 120.209 2.481 RESID 83 (V): HA 3.705 3.705 3.734 -0.029 RESID 83 (V): C 177.733 177.733 177.514 0.219 RESID 83 (V): CA 67.323 67.323 66.042 1.281 RESID 83 (V): CB 31.789 31.789 30.846 0.943 RESID 83 (V): H 8.166 8.166 7.514 0.652 RESID 84 (A): N 121.367 121.367 122.200 -0.833 RESID 84 (A): HA 4.136 4.136 4.082 0.054 RESID 84 (A): C 180.067 180.067 179.838 0.229 RESID 84 (A): CA 55.212 55.212 55.306 -0.094 RESID 84 (A): CB 17.784 17.784 18.241 -0.457 RESID 84 (A): H 7.801 7.801 7.951 -0.150 RESID 85 (M): N 119.810 119.810 117.211 2.599 RESID 85 (M): HA 4.014 4.014 4.280 -0.266 RESID 85 (M): C 177.664 177.664 178.439 -0.775 RESID 85 (M): CA 58.977 58.977 57.568 1.409 RESID 85 (M): CB 33.632 33.632 31.114 2.518 RESID 85 (M): H 8.339 8.339 7.820 0.519 RESID 86 (N): N 119.167 119.167 118.829 0.338 RESID 86 (N): HA 4.184 4.184 4.504 -0.320 RESID 86 (N): C 176.387 176.387 177.746 -1.359 RESID 86 (N): CA 57.472 57.472 56.500 0.972 RESID 86 (N): CB 39.739 39.739 38.187 1.552 RESID 86 (N): H 8.371 8.371 7.869 0.502 RESID 87 (N): N 116.751 116.751 118.665 -1.914 RESID 87 (N): HA 4.402 4.402 4.531 -0.129 RESID 87 (N): C 176.573 176.573 177.881 -1.308 RESID 87 (N): CA 55.092 55.092 56.305 -1.213 RESID 87 (N): CB 37.756 37.756 38.795 -1.039 RESID 87 (N): H 8.117 8.117 7.714 0.403 RESID 88 (F): N 119.016 119.016 121.340 -2.324 RESID 88 (F): HA 4.287 4.287 4.242 0.045 RESID 88 (F): C 176.952 176.952 178.004 -1.052 RESID 88 (F): CA 59.797 59.797 61.246 -1.449 RESID 88 (F): CB 38.996 38.996 39.240 -0.244 RESID 88 (F): H 7.894 7.894 8.520 -0.626 RESID 89 (F): N 117.551 117.551 120.855 -3.304 RESID 89 (F): HA 4.202 4.202 4.105 0.097 RESID 89 (F): C 176.774 176.774 177.588 -0.814 RESID 89 (F): CA 59.363 59.363 62.187 -2.824 RESID 89 (F): CB 39.596 39.596 39.274 0.322 RESID 89 (F): H 7.992 7.992 9.091 -1.099 RESID 90 (W): N 118.708 118.708 120.697 -1.989 RESID 90 (W): HA 4.508 4.508 4.320 0.188 RESID 90 (W): C 176.595 176.595 177.198 -0.603 RESID 90 (W): CA 57.796 57.796 60.313 -2.517 RESID 90 (W): CB 29.647 29.647 29.401 0.246 RESID 90 (W): H 7.940 7.940 7.893 0.047 RESID 91 (E): N 120.380 120.380 116.997 3.383 RESID 91 (E): HA 4.160 4.160 3.900 0.260 RESID 91 (E): CA 57.098 57.098 58.240 -1.142 RESID 91 (E): CB 29.881 29.881 29.618 0.263 RESID 91 (E): H 7.866 7.866 7.770 0.096 RESID 92 (N): HA 4.664 4.664 4.614 0.050 RESID 92 (N): C 173.973 173.973 173.947 0.026 RESID 92 (N): CA 53.122 53.122 52.254 0.868 RESID 92 (N): CB 39.144 39.144 39.019 0.125 N HA C CA CB H RESID 3 (E): -0.103 0.084 0.555 0.881 -0.066 0.626 RESID 4 (L): -0.380 -0.021 -0.138 0.011 1.081 0.802 RESID 5 (E): 1.241 0.018 0.514 0.154 0.124 0.387 RESID 6 (T): -0.436 -0.025 -0.250 -0.441 0.086 0.276 RESID 7 (A): 1.811 0.011 ----- 1.055 -0.381 -0.011 RESID 8 (M): -1.049 -0.287 ----- 2.099 1.543 0.079 RESID 9 (E): -0.808 -0.130 0.460 0.245 0.443 -0.069 RESID 10 (T): 1.285 -0.017 -1.095 0.774 0.299 0.939 RESID 11 (L): -1.275 -0.212 1.716 1.203 0.329 0.193 RESID 12 (I): -0.418 0.281 -0.265 0.030 1.869 0.222 RESID 13 (N): 2.918 -0.089 1.070 -0.010 -0.565 0.580 RESID 14 (V): 2.965 -0.211 -1.086 0.739 0.601 1.167 RESID 15 (F): -5.653 -0.465 0.338 0.019 0.158 -1.412 RESID 16 (H): -3.127 0.592 -0.566 -1.663 -1.129 -0.653 RESID 17 (A): 1.550 0.090 -0.836 -1.068 -0.311 -0.267 RESID 18 (H): -3.944 0.189 -2.587 -2.757 3.127 -1.462 RESID 19 (S): -1.282 -0.547 0.193 -0.022 -1.379 0.342 RESID 20 (G): 2.549 ----- -1.679 -0.866 ----- -0.322 RESID 21 (K): 1.290 -0.149 -0.066 0.927 -0.252 -0.405 RESID 22 (E): -1.750 0.225 ----- -1.200 0.986 1.894 RESID 23 (G): ----- ----- ----- -0.579 ----- ----- RESID 25 (K): ----- 0.411 -1.001 -1.339 -0.953 ----- RESID 26 (Y): 3.143 0.184 -2.743 -3.819 -0.574 1.571 RESID 27 (K): -2.594 0.424 0.231 0.068 2.583 -1.570 RESID 28 (L): 0.455 0.199 0.469 -0.646 -1.945 1.090 RESID 29 (S): 0.153 -0.086 -1.124 -0.813 0.204 1.528 RESID 30 (K): -4.106 -0.109 -0.932 1.260 -0.262 -0.191 RESID 31 (K): -0.029 -0.097 0.113 -0.435 1.165 -0.321 RESID 32 (E): -1.031 -0.315 -0.662 -0.350 1.383 -0.265 RESID 33 (L): -2.013 -0.120 -0.609 -0.480 -0.442 0.876 RESID 34 (K): -1.014 -0.269 -1.522 0.601 -0.224 0.008 RESID 35 (E): -2.360 -0.132 -0.173 0.101 -0.691 0.007 RESID 36 (L): 2.364 -1.287 -0.112 1.669 0.179 0.070 RESID 37 (L): 0.246 -0.279 -1.108 0.208 1.159 0.186 RESID 38 (Q): -3.697 -0.246 -1.072 0.358 1.209 0.082 RESID 39 (T): -4.083 0.106 0.256 -0.841 1.156 -0.634 RESID 40 (E): -1.643 0.457 0.863 -0.713 1.350 0.304 RESID 41 (L): -0.253 0.445 -0.865 -1.189 -0.125 -0.338 RESID 42 (S): -6.260 -0.073 ----- -0.064 -0.156 -0.758 RESID 43 (G): 1.713 ----- -0.791 -0.236 ----- 0.379 RESID 44 (F): -1.720 0.306 -0.235 -1.504 0.363 -0.151 RESID 45 (L): -1.148 -0.135 0.543 -1.239 0.063 -0.209 RESID 46 (D): 1.360 -0.204 -0.531 1.162 0.749 0.006 RESID 47 (A): -1.947 0.212 0.629 0.631 1.187 0.035 RESID 48 (Q): -2.415 -0.018 ----- -0.151 -0.888 -0.076 RESID 49 (K): ----- 0.210 -1.889 -2.785 0.320 ----- RESID 50 (D): -2.093 0.237 -2.077 -2.856 2.085 -0.436 RESID 51 (V): 1.177 0.278 -0.836 -1.429 0.485 0.220 RESID 52 (D): -0.028 0.428 -1.838 -3.115 0.998 0.060 RESID 53 (A): 1.050 -0.146 -0.227 0.463 1.147 -0.311 RESID 54 (V): -3.157 -0.220 -0.983 0.718 -0.274 0.290 RESID 55 (D): 1.208 -0.249 -0.528 0.152 0.175 -0.449 RESID 56 (K): -0.955 -0.130 -0.732 -0.280 -0.079 0.266 RESID 57 (V): -1.694 0.029 0.282 0.333 -0.244 -0.414 RESID 58 (M): 0.344 -0.204 -0.864 0.821 -0.213 0.689 RESID 59 (K): -0.869 -0.097 0.393 -0.229 0.496 0.007 RESID 60 (E): -0.473 -0.037 -0.076 -0.196 0.105 -0.071 RESID 61 (L): -0.673 0.227 1.415 -1.355 1.827 0.863 RESID 62 (D): -0.959 0.125 0.115 -0.139 -2.659 0.168 RESID 63 (E): 4.248 -0.006 -0.590 0.308 0.611 -0.128 RESID 64 (N): -4.872 0.225 -0.124 -2.696 -1.597 -0.341 RESID 65 (G): 2.322 ----- 0.058 1.289 ----- -0.652 RESID 66 (D): -0.227 0.113 -0.358 -1.073 0.135 0.179 RESID 67 (G): 5.183 ----- -1.324 0.727 ----- 2.207 RESID 68 (E): -3.223 0.249 0.087 -0.648 3.596 -1.183 RESID 69 (V): 2.058 0.514 0.774 1.090 ----- 1.402 RESID 70 (D): 3.342 0.080 -2.098 -0.317 -1.791 0.938 RESID 71 (F): -4.820 -0.774 -0.514 0.749 -0.117 -0.106 RESID 72 (Q): -1.404 -0.267 -0.123 -0.214 0.198 -0.807 RESID 73 (E): 0.782 0.091 -0.253 -0.692 0.769 0.735 RESID 74 (Y): -0.374 0.016 -0.949 -1.898 -0.838 -0.043 RESID 75 (V): 1.552 -0.514 -1.185 0.656 -0.379 0.173 RESID 76 (V): 2.986 -0.295 1.354 0.911 -0.038 -0.064 RESID 77 (L): -0.077 0.112 -1.066 -0.137 -1.299 -0.872 RESID 78 (V): 1.784 -0.451 2.019 1.362 0.830 -0.275 RESID 79 (A): 1.586 -0.309 -0.757 1.259 -0.097 1.590 RESID 80 (A): -0.952 0.001 2.105 0.441 -0.341 0.232 RESID 81 (L): 1.371 0.030 -0.593 -0.511 0.006 0.999 RESID 82 (T): 3.371 -0.009 -0.225 1.558 -0.658 0.306 RESID 83 (V): 2.481 -0.029 0.219 1.281 0.943 0.652 RESID 84 (A): -0.833 0.054 0.229 -0.094 -0.457 -0.150 RESID 85 (M): 2.599 -0.266 -0.775 1.409 2.518 0.519 RESID 86 (N): 0.338 -0.320 -1.359 0.972 1.552 0.502 RESID 87 (N): -1.914 -0.129 -1.308 -1.213 -1.039 0.403 RESID 88 (F): -2.324 0.045 -1.052 -1.449 -0.244 -0.626 RESID 89 (F): -3.304 0.097 -0.814 -2.824 0.322 -1.099 RESID 90 (W): -1.989 0.188 -0.603 -2.517 0.246 0.047 RESID 91 (E): 3.383 0.260 ----- -1.142 0.263 0.096 RESID 92 (N): ----- 0.050 0.026 0.868 0.125 ----- DATA CS_STAT_INFO N RMS: 2.359 ppm Count: 85 Average Difference: 0.301 +/- 2.353 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 95 Average Difference: -0.004 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.002 ppm Count: 83 Average Difference: 0.375 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 1.230 ppm Count: 90 Average Difference: 0.236 +/- 1.213 ppm DATA CS_STAT_INFO CB RMS: 1.094 ppm Count: 84 Average Difference: -0.254 +/- 1.070 ppm DATA CS_STAT_INFO HN RMS: 0.717 ppm Count: 85 Average Difference: -0.118 +/- 0.712 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.730 4.730 4.804 -0.074 RESID 2 (S): C 175.229 175.229 175.269 -0.040 RESID 2 (S): CA 57.378 57.378 57.072 0.306 RESID 2 (S): CB 65.034 65.034 64.764 0.270 RESID 3 (E): N 123.610 123.610 127.449 -3.839 RESID 3 (E): HA 4.117 4.117 4.034 0.083 RESID 3 (E): C 179.399 179.399 178.038 1.361 RESID 3 (E): CA 60.354 60.354 59.308 1.046 RESID 3 (E): CB 29.500 29.500 29.630 -0.130 RESID 3 (E): H 9.471 9.471 9.036 0.435 RESID 4 (L): N 119.878 119.878 120.898 -1.020 RESID 4 (L): HA 4.086 4.086 4.055 0.031 RESID 4 (L): C 178.328 178.328 178.418 -0.090 RESID 4 (L): CA 58.080 58.080 58.567 -0.487 RESID 4 (L): CB 42.693 42.693 41.696 0.997 RESID 4 (L): H 8.801 8.801 7.570 1.231 RESID 5 (E): N 118.960 118.960 117.167 1.793 RESID 5 (E): HA 3.996 3.996 4.068 -0.072 RESID 5 (E): C 179.039 179.039 179.138 -0.099 RESID 5 (E): CA 60.008 60.008 59.868 0.140 RESID 5 (E): CB 29.486 29.486 28.917 0.569 RESID 5 (E): H 8.285 8.285 8.514 -0.229 RESID 6 (T): N 116.120 116.120 116.798 -0.678 RESID 6 (T): HA 3.998 3.998 4.052 -0.054 RESID 6 (T): C 176.342 176.342 176.476 -0.134 RESID 6 (T): CA 66.497 66.497 66.471 0.026 RESID 6 (T): CB 68.598 68.598 68.393 0.205 RESID 6 (T): H 8.361 8.361 8.164 0.197 RESID 7 (A): N 126.233 126.233 124.372 1.861 RESID 7 (A): HA 4.199 4.199 4.216 -0.017 RESID 7 (A): CA 55.685 55.685 54.558 1.127 RESID 7 (A): CB 18.083 18.083 18.457 -0.374 RESID 7 (A): H 8.093 8.093 8.154 -0.061 RESID 8 (M): N 117.521 117.521 118.591 -1.070 RESID 8 (M): HA 3.819 3.819 4.110 -0.291 RESID 8 (M): CA 60.880 60.880 58.817 2.063 RESID 8 (M): CB 34.270 34.270 32.715 1.555 RESID 8 (M): H 8.260 8.260 8.207 0.053 RESID 9 (E): N 117.889 117.889 118.473 -0.584 RESID 9 (E): HA 3.911 3.911 4.039 -0.128 RESID 9 (E): C 178.952 178.952 178.500 0.452 RESID 9 (E): CA 59.875 59.875 59.535 0.340 RESID 9 (E): CB 29.650 29.650 29.267 0.383 RESID 9 (E): H 8.277 8.277 8.109 0.168 RESID 10 (T): N 118.101 118.101 117.334 0.767 RESID 10 (T): HA 4.074 4.074 4.059 0.015 RESID 10 (T): C 175.547 175.547 176.494 -0.947 RESID 10 (T): CA 67.390 67.390 66.405 0.985 RESID 10 (T): CB 68.717 68.717 68.479 0.238 RESID 10 (T): H 8.386 8.386 7.468 0.918 RESID 11 (L): N 119.752 119.752 120.930 -1.178 RESID 11 (L): HA 3.942 3.942 4.198 -0.256 RESID 11 (L): C 180.890 180.890 179.131 1.759 RESID 11 (L): CA 59.187 59.187 58.263 0.924 RESID 11 (L): CB 41.810 41.810 41.456 0.354 RESID 11 (L): H 8.133 8.133 7.850 0.283 RESID 12 (I): N 119.545 119.545 119.933 -0.388 RESID 12 (I): HA 3.930 3.930 3.866 0.064 RESID 12 (I): C 177.898 177.898 178.344 -0.446 RESID 12 (I): CA 65.627 65.627 65.497 0.130 RESID 12 (I): CB 39.408 39.408 37.556 1.852 RESID 12 (I): H 7.707 7.707 7.367 0.340 RESID 13 (N): N 121.759 121.759 119.019 2.740 RESID 13 (N): HA 4.556 4.556 4.585 -0.029 RESID 13 (N): C 178.891 178.891 178.186 0.705 RESID 13 (N): CA 56.390 56.390 56.312 0.078 RESID 13 (N): CB 37.952 37.952 38.159 -0.207 RESID 13 (N): H 9.099 9.099 8.432 0.667 RESID 14 (V): N 120.595 120.595 118.123 2.472 RESID 14 (V): HA 3.815 3.815 4.186 -0.371 RESID 14 (V): C 177.122 177.122 178.285 -1.163 RESID 14 (V): CA 66.438 66.438 65.771 0.667 RESID 14 (V): CB 31.745 31.745 31.354 0.391 RESID 14 (V): H 8.982 8.982 7.938 1.044 RESID 15 (F): N 117.585 117.585 122.566 -4.981 RESID 15 (F): HA 3.464 3.464 3.955 -0.491 RESID 15 (F): C 177.288 177.288 176.876 0.412 RESID 15 (F): CA 62.665 62.665 62.778 -0.112 RESID 15 (F): CB 39.294 39.294 39.348 -0.054 RESID 15 (F): H 6.989 6.989 8.558 -1.569 RESID 16 (H): N 114.928 114.928 119.951 -5.023 RESID 16 (H): HA 4.792 4.792 4.144 0.648 RESID 16 (H): C 177.242 177.242 177.489 -0.247 RESID 16 (H): CA 58.296 58.296 60.328 -2.032 RESID 16 (H): CB 28.385 28.385 30.456 -2.071 RESID 16 (H): H 7.815 7.815 9.023 -1.208 RESID 17 (A): N 123.335 123.335 121.283 2.052 RESID 17 (A): HA 4.029 4.029 3.920 0.109 RESID 17 (A): C 178.803 178.803 179.499 -0.696 RESID 17 (A): CA 54.061 54.061 55.076 -1.015 RESID 17 (A): CB 17.780 17.780 18.045 -0.265 RESID 17 (A): H 8.109 8.109 8.364 -0.255 RESID 18 (H): N 113.591 113.591 117.061 -3.470 RESID 18 (H): HA 4.378 4.378 4.188 0.190 RESID 18 (H): C 175.536 175.536 177.783 -2.247 RESID 18 (H): CA 57.392 57.392 59.941 -2.550 RESID 18 (H): CB 32.540 32.540 29.487 3.053 RESID 18 (H): H 7.049 7.049 8.301 -1.252 RESID 19 (S): N 113.634 113.634 114.134 -0.500 RESID 19 (S): HA 3.656 3.656 4.007 -0.351 RESID 19 (S): C 176.740 176.740 176.559 0.181 RESID 19 (S): CA 61.272 61.272 60.753 0.519 RESID 19 (S): CB 61.235 61.235 62.662 -1.427 RESID 19 (S): H 8.465 8.465 7.843 0.622 RESID 20 (G): N 111.629 111.629 109.234 2.395 RESID 20 (G): C 173.486 173.486 175.400 -1.914 RESID 20 (G): CA 45.321 45.321 46.177 -0.856 RESID 20 (G): H 7.756 7.756 7.862 -0.106 RESID 21 (K): N 122.117 122.117 121.546 0.571 RESID 21 (K): HA 3.908 3.908 3.988 -0.080 RESID 21 (K): C 177.124 177.124 177.275 -0.151 RESID 21 (K): CA 59.398 59.398 58.687 0.711 RESID 21 (K): CB 32.631 32.631 32.776 -0.145 RESID 21 (K): H 7.206 7.206 7.588 -0.382 RESID 22 (E): N 115.840 115.840 118.332 -2.492 RESID 22 (E): HA 4.656 4.656 4.484 0.172 RESID 22 (E): CA 54.156 54.156 55.382 -1.226 RESID 22 (E): CB 33.103 33.103 32.724 0.379 RESID 22 (E): H 9.370 9.370 7.356 2.014 RESID 23 (G): CA 45.829 45.829 44.637 1.192 RESID 25 (K): HA 4.285 4.285 3.892 0.393 RESID 25 (K): C 176.297 176.297 177.715 -1.418 RESID 25 (K): CA 57.916 57.916 58.348 -0.432 RESID 25 (K): CB 31.257 31.257 32.199 -0.942 RESID 26 (Y): N 119.946 119.946 116.513 3.433 RESID 26 (Y): HA 4.663 4.663 4.296 0.367 RESID 26 (Y): C 173.587 173.587 176.804 -3.217 RESID 26 (Y): CA 56.230 56.230 59.723 -3.493 RESID 26 (Y): CB 37.961 37.961 38.345 -0.384 RESID 26 (Y): H 9.450 9.450 7.932 1.518 RESID 27 (K): N 114.809 114.809 117.482 -2.673 RESID 27 (K): HA 5.106 5.106 4.586 0.520 RESID 27 (K): C 174.574 174.574 174.935 -0.361 RESID 27 (K): CA 54.987 54.987 55.147 -0.160 RESID 27 (K): CB 38.777 38.777 35.231 3.546 RESID 27 (K): H 7.104 7.104 7.341 -0.237 RESID 28 (L): N 125.814 125.814 123.981 1.833 RESID 28 (L): HA 5.162 5.162 4.730 0.432 RESID 28 (L): C 175.852 175.852 175.482 0.370 RESID 28 (L): CA 52.752 52.752 53.887 -1.135 RESID 28 (L): CB 42.998 42.998 44.555 -1.557 RESID 28 (L): H 9.759 9.759 8.704 1.055 RESID 29 (S): N 120.926 120.926 119.618 1.308 RESID 29 (S): HA 4.552 4.552 4.748 -0.196 RESID 29 (S): C 174.361 174.361 175.646 -1.285 RESID 29 (S): CA 56.290 56.290 55.915 0.375 RESID 29 (S): CB 65.304 65.304 65.425 -0.121 RESID 29 (S): H 9.919 9.919 8.180 1.739 RESID 30 (K): N 120.307 120.307 127.974 -7.667 RESID 30 (K): HA 3.838 3.838 3.953 -0.115 RESID 30 (K): C 177.758 177.758 178.087 -0.329 RESID 30 (K): CA 61.317 61.317 60.409 0.908 RESID 30 (K): CB 32.135 32.135 32.381 -0.246 RESID 30 (K): H 8.874 8.874 8.957 -0.083 RESID 31 (K): N 118.292 118.292 118.846 -0.554 RESID 31 (K): HA 3.904 3.904 3.995 -0.091 RESID 31 (K): C 178.651 178.651 178.760 -0.109 RESID 31 (K): CA 59.383 59.383 59.943 -0.560 RESID 31 (K): CB 33.096 33.096 32.166 0.930 RESID 31 (K): H 7.940 7.940 7.946 -0.006 RESID 32 (E): N 119.337 119.337 119.059 0.278 RESID 32 (E): HA 3.907 3.907 4.038 -0.131 RESID 32 (E): C 178.422 178.422 179.256 -0.834 RESID 32 (E): CA 58.785 58.785 59.138 -0.353 RESID 32 (E): CB 30.997 30.997 29.384 1.613 RESID 32 (E): H 7.535 7.535 7.569 -0.034 RESID 33 (L): N 119.503 119.503 121.913 -2.410 RESID 33 (L): HA 3.910 3.910 4.115 -0.205 RESID 33 (L): C 177.573 177.573 178.126 -0.553 RESID 33 (L): CA 57.722 57.722 58.306 -0.584 RESID 33 (L): CB 41.534 41.534 42.052 -0.518 RESID 33 (L): H 9.098 9.098 8.261 0.837 RESID 34 (K): N 119.138 119.138 119.399 -0.261 RESID 34 (K): HA 3.647 3.647 3.880 -0.233 RESID 34 (K): C 177.325 177.325 178.810 -1.485 RESID 34 (K): CA 60.654 60.654 60.165 0.489 RESID 34 (K): CB 32.005 32.005 32.285 -0.280 RESID 34 (K): H 8.276 8.276 8.619 -0.343 RESID 35 (E): N 117.517 117.517 119.415 -1.898 RESID 35 (E): HA 3.963 3.963 4.082 -0.119 RESID 35 (E): C 178.742 178.742 179.140 -0.398 RESID 35 (E): CA 59.515 59.515 59.227 0.288 RESID 35 (E): CB 29.050 29.050 29.623 -0.573 RESID 35 (E): H 7.757 7.757 7.905 -0.148 RESID 36 (L): N 124.513 124.513 122.176 2.337 RESID 36 (L): HA 2.684 2.684 3.950 -1.266 RESID 36 (L): C 178.503 178.503 178.416 0.087 RESID 36 (L): CA 59.820 59.820 58.096 1.724 RESID 36 (L): CB 41.987 41.987 42.123 -0.136 RESID 36 (L): H 8.336 8.336 8.222 0.114 RESID 37 (L): N 118.901 118.901 118.852 0.049 RESID 37 (L): HA 3.725 3.725 4.005 -0.280 RESID 37 (L): C 178.529 178.529 179.452 -0.923 RESID 37 (L): CA 58.365 58.365 58.086 0.279 RESID 37 (L): CB 41.793 41.793 40.742 1.051 RESID 37 (L): H 8.696 8.696 8.447 0.249 RESID 38 (Q): N 114.582 114.582 119.179 -4.597 RESID 38 (Q): HA 3.959 3.959 3.999 -0.040 RESID 38 (Q): C 177.534 177.534 178.114 -0.580 RESID 38 (Q): CA 58.597 58.597 59.229 -0.632 RESID 38 (Q): CB 29.202 29.202 28.747 0.455 RESID 38 (Q): H 8.535 8.535 8.499 0.036 RESID 39 (T): N 110.032 110.032 113.811 -3.779 RESID 39 (T): HA 4.241 4.241 4.347 -0.106 RESID 39 (T): C 176.324 176.324 176.314 0.010 RESID 39 (T): CA 64.792 64.792 65.864 -1.072 RESID 39 (T): CB 70.020 70.020 68.882 1.139 RESID 39 (T): H 7.874 7.874 8.214 -0.340 RESID 40 (E): N 117.312 117.312 119.044 -1.732 RESID 40 (E): HA 4.761 4.761 4.281 0.480 RESID 40 (E): C 177.746 177.746 176.953 0.793 RESID 40 (E): CA 56.382 56.382 57.186 -0.804 RESID 40 (E): CB 31.675 31.675 30.290 1.385 RESID 40 (E): H 8.453 8.453 8.170 0.283 RESID 41 (L): N 121.084 121.084 120.945 0.139 RESID 41 (L): HA 5.012 5.012 4.657 0.355 RESID 41 (L): C 176.802 176.802 177.542 -0.740 RESID 41 (L): CA 52.675 52.675 53.793 -1.118 RESID 41 (L): CB 43.709 43.709 43.953 -0.244 RESID 41 (L): H 7.676 7.676 7.957 -0.281 RESID 42 (S): N 116.572 116.572 122.525 -5.953 RESID 42 (S): HA 4.042 4.042 4.175 -0.133 RESID 42 (S): CA 61.686 61.686 61.108 0.578 RESID 42 (S): CB 62.736 62.736 62.453 0.283 RESID 42 (S): H 8.259 8.259 8.932 -0.673 RESID 43 (G): N 111.411 111.411 109.679 1.732 RESID 43 (G): C 175.539 175.539 176.241 -0.702 RESID 43 (G): CA 46.183 46.183 46.241 -0.058 RESID 43 (G): H 8.856 8.856 8.371 0.485 RESID 44 (F): N 122.411 122.411 123.643 -1.232 RESID 44 (F): HA 4.346 4.346 4.082 0.264 RESID 44 (F): C 176.886 176.886 177.182 -0.296 RESID 44 (F): CA 59.861 59.861 61.447 -1.586 RESID 44 (F): CB 39.639 39.639 39.195 0.444 RESID 44 (F): H 7.966 7.966 7.974 -0.008 RESID 45 (L): N 119.373 119.373 119.362 0.011 RESID 45 (L): HA 3.911 3.911 4.119 -0.208 RESID 45 (L): C 178.141 178.141 177.601 0.540 RESID 45 (L): CA 56.394 56.394 57.400 -1.006 RESID 45 (L): CB 41.920 41.920 41.440 0.480 RESID 45 (L): H 8.175 8.175 8.431 -0.256 RESID 46 (D): N 119.841 119.841 117.499 2.342 RESID 46 (D): HA 4.365 4.365 4.630 -0.265 RESID 46 (D): C 176.755 176.755 177.449 -0.694 RESID 46 (D): CA 55.543 55.543 53.349 2.194 RESID 46 (D): CB 40.858 40.858 39.603 1.255 RESID 46 (D): H 8.305 8.305 8.130 0.175 RESID 47 (A): N 120.823 120.823 122.553 -1.730 RESID 47 (A): HA 4.143 4.143 3.994 0.149 RESID 47 (A): C 177.771 177.771 177.222 0.549 RESID 47 (A): CA 52.886 52.886 52.387 0.499 RESID 47 (A): CB 18.707 18.707 17.489 1.218 RESID 47 (A): H 7.569 7.569 7.312 0.257 RESID 48 (Q): N 116.276 116.276 118.807 -2.531 RESID 48 (Q): HA 4.114 4.114 4.121 -0.007 RESID 48 (Q): CA 55.241 55.241 55.523 -0.282 RESID 48 (Q): CB 28.419 28.419 29.273 -0.854 RESID 48 (Q): H 7.630 7.630 7.749 -0.119 RESID 49 (K): HA 4.110 4.110 3.928 0.182 RESID 49 (K): C 176.043 176.043 177.901 -1.858 RESID 49 (K): CA 56.708 56.708 59.309 -2.601 RESID 49 (K): CB 32.161 32.161 31.777 0.384 RESID 50 (D): N 118.661 118.661 120.648 -1.987 RESID 50 (D): HA 4.612 4.612 4.354 0.258 RESID 50 (D): C 176.379 176.379 178.333 -1.954 RESID 50 (D): CA 53.995 53.995 56.941 -2.946 RESID 50 (D): CB 41.931 41.931 40.099 1.832 RESID 50 (D): H 8.000 8.000 8.259 -0.259 RESID 51 (V): N 121.056 121.056 115.370 5.686 RESID 51 (V): HA 3.958 3.958 3.725 0.233 RESID 51 (V): C 176.124 176.124 177.361 -1.237 RESID 51 (V): CA 63.570 63.570 65.151 -1.581 RESID 51 (V): CB 32.255 32.255 31.135 1.120 RESID 51 (V): H 8.241 8.241 8.207 0.034 RESID 52 (D): N 121.216 121.216 122.336 -1.120 RESID 52 (D): HA 4.754 4.754 4.330 0.424 RESID 52 (D): C 176.362 176.362 178.063 -1.701 RESID 52 (D): CA 53.842 53.842 56.836 -2.994 RESID 52 (D): CB 40.388 40.388 39.298 1.090 RESID 52 (D): H 8.436 8.436 8.438 -0.002 RESID 53 (A): N 123.401 123.401 122.279 1.122 RESID 53 (A): HA 3.924 3.924 4.080 -0.156 RESID 53 (A): C 179.199 179.199 179.484 -0.285 RESID 53 (A): CA 55.207 55.207 54.709 0.499 RESID 53 (A): CB 19.297 19.297 18.169 1.128 RESID 53 (A): H 7.781 7.781 8.076 -0.295 RESID 54 (V): N 116.110 116.110 119.434 -3.324 RESID 54 (V): HA 3.449 3.449 3.661 -0.212 RESID 54 (V): C 176.334 176.334 177.222 -0.888 RESID 54 (V): CA 66.250 66.250 65.564 0.686 RESID 54 (V): CB 30.937 30.937 31.218 -0.281 RESID 54 (V): H 8.306 8.306 7.955 0.351 RESID 55 (D): N 120.466 120.466 118.842 1.624 RESID 55 (D): HA 4.153 4.153 4.365 -0.212 RESID 55 (D): C 178.319 178.319 178.548 -0.229 RESID 55 (D): CA 57.583 57.583 57.320 0.263 RESID 55 (D): CB 40.838 40.838 40.682 0.156 RESID 55 (D): H 7.689 7.689 8.123 -0.434 RESID 56 (K): N 119.074 119.074 118.396 0.678 RESID 56 (K): HA 3.966 3.966 4.052 -0.086 RESID 56 (K): C 178.703 178.703 179.153 -0.450 RESID 56 (K): CA 58.769 58.769 59.033 -0.264 RESID 56 (K): CB 32.441 32.441 32.504 -0.063 RESID 56 (K): H 7.645 7.645 7.572 0.073 RESID 57 (V): N 119.756 119.756 117.801 1.955 RESID 57 (V): HA 3.719 3.719 3.873 -0.154 RESID 57 (V): C 177.546 177.546 177.480 0.066 RESID 57 (V): CA 65.891 65.891 65.064 0.827 RESID 57 (V): CB 31.639 31.639 31.664 -0.025 RESID 57 (V): H 7.933 7.933 8.067 -0.134 RESID 58 (M): N 118.541 118.541 118.653 -0.112 RESID 58 (M): HA 3.928 3.928 4.078 -0.150 RESID 58 (M): C 176.937 176.937 178.357 -1.420 RESID 58 (M): CA 58.527 58.527 58.051 0.476 RESID 58 (M): CB 31.330 31.330 30.944 0.386 RESID 58 (M): H 8.443 8.443 7.850 0.593 RESID 59 (K): N 116.084 116.084 119.008 -2.924 RESID 59 (K): HA 3.915 3.915 3.984 -0.069 RESID 59 (K): C 178.797 178.797 178.088 0.709 RESID 59 (K): CA 58.934 58.934 59.388 -0.454 RESID 59 (K): CB 32.476 32.476 32.179 0.297 RESID 59 (K): H 7.639 7.639 7.610 0.029 RESID 60 (E): N 117.190 117.190 118.122 -0.932 RESID 60 (E): HA 4.029 4.029 4.171 -0.142 RESID 60 (E): C 178.130 178.130 178.453 -0.323 RESID 60 (E): CA 58.244 58.244 58.768 -0.524 RESID 60 (E): CB 29.912 29.912 29.674 0.238 RESID 60 (E): H 7.615 7.615 7.767 -0.152 RESID 61 (L): N 116.051 116.051 115.399 0.652 RESID 61 (L): HA 4.348 4.348 4.333 0.015 RESID 61 (L): C 178.840 178.840 177.310 1.530 RESID 61 (L): CA 55.238 55.238 56.261 -1.023 RESID 61 (L): CB 44.032 44.032 42.586 1.446 RESID 61 (L): H 8.051 8.051 7.745 0.306 RESID 62 (D): N 116.893 116.893 119.126 -2.233 RESID 62 (D): HA 4.687 4.687 4.668 0.019 RESID 62 (D): C 176.520 176.520 176.467 0.053 RESID 62 (D): CA 53.378 53.378 53.713 -0.335 RESID 62 (D): CB 38.836 38.836 41.896 -3.060 RESID 62 (D): H 8.037 8.037 8.023 0.014 RESID 63 (E): N 129.208 129.208 124.619 4.589 RESID 63 (E): HA 4.035 4.035 3.987 0.048 RESID 63 (E): C 177.453 177.453 178.036 -0.583 RESID 63 (E): CA 58.563 58.563 58.353 0.210 RESID 63 (E): CB 30.373 30.373 29.907 0.466 RESID 63 (E): H 8.367 8.367 8.544 -0.177 RESID 64 (N): N 112.618 112.618 116.450 -3.832 RESID 64 (N): HA 4.728 4.728 4.505 0.223 RESID 64 (N): C 176.408 176.408 176.059 0.349 RESID 64 (N): CA 51.871 51.871 54.759 -2.888 RESID 64 (N): CB 37.189 37.189 38.707 -1.518 RESID 64 (N): H 8.003 8.003 8.430 -0.427 RESID 65 (G): N 109.111 109.111 106.090 3.021 RESID 65 (G): C 174.875 174.875 174.903 -0.028 RESID 65 (G): CA 47.387 47.387 46.321 1.066 RESID 65 (G): H 7.559 7.559 7.999 -0.440 RESID 66 (D): N 119.196 119.196 119.893 -0.697 RESID 66 (D): HA 4.530 4.530 4.364 0.166 RESID 66 (D): C 177.275 177.275 177.688 -0.413 RESID 66 (D): CA 53.200 53.200 54.492 -1.292 RESID 66 (D): CB 40.371 40.371 40.450 -0.079 RESID 66 (D): H 8.130 8.130 7.773 0.357 RESID 67 (G): N 113.254 113.254 108.190 5.064 RESID 67 (G): C 172.520 172.520 173.842 -1.322 RESID 67 (G): CA 45.550 45.550 44.836 0.714 RESID 67 (G): H 10.301 10.301 8.084 2.217 RESID 68 (E): N 117.002 117.002 120.175 -3.173 RESID 68 (E): HA 4.805 4.805 4.533 0.272 RESID 68 (E): C 175.151 175.151 175.313 -0.162 RESID 68 (E): CA 54.428 54.428 55.206 -0.778 RESID 68 (E): CB 36.146 36.146 32.575 3.571 RESID 68 (E): H 7.739 7.739 8.804 -1.065 RESID 69 (V): N 125.146 125.146 123.727 1.419 RESID 69 (V): HA 5.235 5.235 4.677 0.558 RESID 69 (V): C 175.901 175.901 175.015 0.886 RESID 69 (V): CA 61.072 61.072 61.066 0.006 RESID 69 (V): H 9.408 9.408 8.105 1.303 RESID 70 (D): N 129.208 129.208 125.732 3.476 RESID 70 (D): HA 5.146 5.146 5.077 0.069 RESID 70 (D): C 174.952 174.952 176.835 -1.883 RESID 70 (D): CA 52.410 52.410 52.652 -0.242 RESID 70 (D): CB 41.555 41.555 43.339 -1.784 RESID 70 (D): H 9.119 9.119 8.145 0.974 RESID 71 (F): N 118.382 118.382 122.807 -4.425 RESID 71 (F): HA 2.903 2.903 3.692 -0.789 RESID 71 (F): C 176.522 176.522 177.274 -0.752 RESID 71 (F): CA 63.578 63.578 62.490 1.088 RESID 71 (F): CB 39.374 39.374 39.268 0.106 RESID 71 (F): H 8.963 8.963 8.833 0.130 RESID 72 (Q): N 116.673 116.673 118.230 -1.557 RESID 72 (Q): HA 3.692 3.692 3.991 -0.299 RESID 72 (Q): C 178.083 178.083 178.181 -0.098 RESID 72 (Q): CA 59.574 59.574 59.818 -0.244 RESID 72 (Q): CB 28.265 28.265 28.076 0.188 RESID 72 (Q): H 8.037 8.037 8.822 -0.785 RESID 73 (E): N 120.169 120.169 119.376 0.793 RESID 73 (E): HA 4.093 4.093 4.014 0.079 RESID 73 (E): C 178.561 178.561 178.856 -0.295 RESID 73 (E): CA 58.482 58.482 59.252 -0.770 RESID 73 (E): CB 30.260 30.260 29.441 0.819 RESID 73 (E): H 8.309 8.309 7.613 0.696 RESID 74 (Y): N 121.466 121.466 121.846 -0.380 RESID 74 (Y): HA 4.101 4.101 4.039 0.062 RESID 74 (Y): C 176.482 176.482 177.420 -0.938 RESID 74 (Y): CA 59.609 59.609 61.731 -2.122 RESID 74 (Y): CB 37.748 37.748 38.453 -0.705 RESID 74 (Y): H 8.343 8.343 8.568 -0.225 RESID 75 (V): N 120.342 120.342 118.952 1.390 RESID 75 (V): HA 2.901 2.901 3.426 -0.525 RESID 75 (V): C 176.555 176.555 177.450 -0.895 RESID 75 (V): CA 66.186 66.186 66.619 -0.433 RESID 75 (V): CB 30.737 30.737 31.696 -0.959 RESID 75 (V): H 8.091 8.091 7.973 0.118 RESID 76 (V): N 120.251 120.251 117.571 2.680 RESID 76 (V): HA 3.426 3.426 3.712 -0.286 RESID 76 (V): C 178.699 178.699 177.317 1.382 RESID 76 (V): CA 66.793 66.793 65.330 1.463 RESID 76 (V): CB 31.213 31.213 30.751 0.462 RESID 76 (V): H 7.112 7.112 7.263 -0.151 RESID 77 (L): N 120.890 120.890 121.397 -0.507 RESID 77 (L): HA 4.025 4.025 3.918 0.107 RESID 77 (L): C 177.341 177.341 178.677 -1.336 RESID 77 (L): CA 57.770 57.770 57.878 -0.108 RESID 77 (L): CB 40.531 40.531 41.786 -1.255 RESID 77 (L): H 6.855 6.855 7.778 -0.923 RESID 78 (V): N 116.928 116.928 115.239 1.689 RESID 78 (V): HA 3.133 3.133 3.623 -0.490 RESID 78 (V): C 179.122 179.122 177.136 1.986 RESID 78 (V): CA 66.706 66.706 65.002 1.704 RESID 78 (V): CB 31.498 31.498 30.507 0.991 RESID 78 (V): H 7.537 7.537 7.819 -0.282 RESID 79 (A): N 124.419 124.419 123.047 1.372 RESID 79 (A): HA 3.675 3.675 3.992 -0.317 RESID 79 (A): C 178.181 178.181 178.974 -0.793 RESID 79 (A): CA 55.995 55.995 54.807 1.188 RESID 79 (A): CB 17.776 17.776 17.870 -0.094 RESID 79 (A): H 8.957 8.957 7.383 1.574 RESID 80 (A): N 120.115 120.115 120.943 -0.828 RESID 80 (A): HA 4.043 4.043 4.061 -0.018 RESID 80 (A): C 181.807 181.807 179.719 2.088 RESID 80 (A): CA 55.227 55.227 54.753 0.474 RESID 80 (A): CB 17.980 17.980 18.361 -0.381 RESID 80 (A): H 7.741 7.741 7.483 0.258 RESID 81 (L): N 119.224 119.224 118.026 1.198 RESID 81 (L): HA 4.027 4.027 4.017 0.010 RESID 81 (L): C 179.136 179.136 179.577 -0.441 RESID 81 (L): CA 57.433 57.433 57.865 -0.433 RESID 81 (L): CB 41.522 41.522 41.667 -0.145 RESID 81 (L): H 8.560 8.560 7.646 0.914 RESID 82 (T): N 120.053 120.053 116.309 3.744 RESID 82 (T): HA 3.872 3.872 3.918 -0.046 RESID 82 (T): C 176.529 176.529 176.262 0.267 RESID 82 (T): CA 68.249 68.249 66.720 1.529 RESID 82 (T): CB 67.693 67.693 68.578 -0.885 RESID 82 (T): H 8.469 8.469 8.196 0.273 RESID 83 (V): N 122.690 122.690 120.272 2.418 RESID 83 (V): HA 3.705 3.705 3.694 0.011 RESID 83 (V): C 177.733 177.733 177.206 0.527 RESID 83 (V): CA 67.323 67.323 65.840 1.483 RESID 83 (V): CB 31.789 31.789 31.201 0.588 RESID 83 (V): H 8.166 8.166 7.401 0.765 RESID 84 (A): N 121.367 121.367 121.860 -0.493 RESID 84 (A): HA 4.136 4.136 4.046 0.090 RESID 84 (A): C 180.067 180.067 179.510 0.557 RESID 84 (A): CA 55.212 55.212 55.181 0.031 RESID 84 (A): CB 17.784 17.784 18.259 -0.475 RESID 84 (A): H 7.801 7.801 7.902 -0.101 RESID 85 (M): N 119.810 119.810 118.529 1.281 RESID 85 (M): HA 4.014 4.014 4.379 -0.365 RESID 85 (M): C 177.664 177.664 177.933 -0.269 RESID 85 (M): CA 58.977 58.977 58.887 0.090 RESID 85 (M): CB 33.632 33.632 32.285 1.347 RESID 85 (M): H 8.339 8.339 7.953 0.386 RESID 86 (N): N 119.167 119.167 116.921 2.246 RESID 86 (N): HA 4.184 4.184 4.434 -0.250 RESID 86 (N): C 176.387 176.387 177.717 -1.330 RESID 86 (N): CA 57.472 57.472 56.649 0.823 RESID 86 (N): CB 39.739 39.739 38.061 1.678 RESID 86 (N): H 8.371 8.371 7.829 0.542 RESID 87 (N): N 116.751 116.751 118.789 -2.038 RESID 87 (N): HA 4.402 4.402 4.455 -0.053 RESID 87 (N): C 176.573 176.573 177.953 -1.380 RESID 87 (N): CA 55.092 55.092 56.147 -1.055 RESID 87 (N): CB 37.756 37.756 38.364 -0.608 RESID 87 (N): H 8.117 8.117 7.745 0.372 RESID 88 (F): N 119.016 119.016 118.944 0.072 RESID 88 (F): HA 4.287 4.287 4.276 0.011 RESID 88 (F): C 176.952 176.952 178.260 -1.308 RESID 88 (F): CA 59.797 59.797 61.334 -1.538 RESID 88 (F): CB 38.996 38.996 38.929 0.067 RESID 88 (F): H 7.894 7.894 8.243 -0.349 RESID 89 (F): N 117.551 117.551 121.565 -4.014 RESID 89 (F): HA 4.202 4.202 4.169 0.033 RESID 89 (F): C 176.774 176.774 177.654 -0.880 RESID 89 (F): CA 59.363 59.363 61.592 -2.228 RESID 89 (F): CB 39.596 39.596 39.270 0.326 RESID 89 (F): H 7.992 7.992 8.838 -0.846 RESID 90 (W): N 118.708 118.708 120.864 -2.156 RESID 90 (W): HA 4.508 4.508 4.328 0.180 RESID 90 (W): C 176.595 176.595 177.279 -0.684 RESID 90 (W): CA 57.796 57.796 60.799 -3.003 RESID 90 (W): CB 29.647 29.647 29.424 0.223 RESID 90 (W): H 7.940 7.940 8.054 -0.114 RESID 91 (E): N 120.380 120.380 116.274 4.106 RESID 91 (E): HA 4.160 4.160 4.026 0.134 RESID 91 (E): CA 57.098 57.098 58.148 -1.050 RESID 91 (E): CB 29.881 29.881 29.901 -0.020 RESID 91 (E): H 7.866 7.866 7.913 -0.047 RESID 92 (N): HA 4.664 4.664 4.682 -0.018 RESID 92 (N): C 173.973 173.973 173.833 0.140 RESID 92 (N): CA 53.122 53.122 52.521 0.601 RESID 92 (N): CB 39.144 39.144 39.411 -0.267 N HA C CA CB H RESID 3 (E): -3.839 0.083 1.361 1.046 -0.130 0.435 RESID 4 (L): -1.020 0.031 -0.090 -0.487 0.997 1.231 RESID 5 (E): 1.793 -0.072 -0.099 0.140 0.569 -0.229 RESID 6 (T): -0.678 -0.054 -0.134 0.026 0.205 0.197 RESID 7 (A): 1.861 -0.017 ----- 1.127 -0.374 -0.061 RESID 8 (M): -1.070 -0.291 ----- 2.063 1.555 0.053 RESID 9 (E): -0.584 -0.128 0.452 0.340 0.383 0.168 RESID 10 (T): 0.767 0.015 -0.947 0.985 0.238 0.918 RESID 11 (L): -1.178 -0.256 1.759 0.924 0.354 0.283 RESID 12 (I): -0.388 0.064 -0.446 0.130 1.852 0.340 RESID 13 (N): 2.740 -0.029 0.705 0.078 -0.207 0.667 RESID 14 (V): 2.472 -0.371 -1.163 0.667 0.391 1.044 RESID 15 (F): -4.981 -0.491 0.412 -0.112 -0.054 -1.569 RESID 16 (H): -5.023 0.648 -0.247 -2.032 -2.071 -1.208 RESID 17 (A): 2.052 0.109 -0.696 -1.015 -0.265 -0.255 RESID 18 (H): -3.470 0.190 -2.247 -2.550 3.053 -1.252 RESID 19 (S): -0.500 -0.351 0.181 0.519 -1.427 0.622 RESID 20 (G): 2.395 ----- -1.914 -0.856 ----- -0.106 RESID 21 (K): 0.571 -0.080 -0.151 0.711 -0.145 -0.382 RESID 22 (E): -2.492 0.172 ----- -1.226 0.379 2.014 RESID 23 (G): ----- ----- ----- 1.192 ----- ----- RESID 25 (K): ----- 0.393 -1.418 -0.432 -0.942 ----- RESID 26 (Y): 3.433 0.367 -3.217 -3.493 -0.384 1.518 RESID 27 (K): -2.673 0.520 -0.361 -0.160 3.546 -0.237 RESID 28 (L): 1.833 0.432 0.370 -1.135 -1.557 1.055 RESID 29 (S): 1.308 -0.196 -1.285 0.375 -0.121 1.739 RESID 30 (K): -7.667 -0.115 -0.329 0.908 -0.246 -0.083 RESID 31 (K): -0.554 -0.091 -0.109 -0.560 0.930 -0.006 RESID 32 (E): 0.278 -0.131 -0.834 -0.353 1.613 -0.034 RESID 33 (L): -2.410 -0.205 -0.553 -0.584 -0.518 0.837 RESID 34 (K): -0.261 -0.233 -1.485 0.489 -0.280 -0.343 RESID 35 (E): -1.898 -0.119 -0.398 0.288 -0.573 -0.148 RESID 36 (L): 2.337 -1.266 0.087 1.724 -0.136 0.114 RESID 37 (L): 0.049 -0.280 -0.923 0.279 1.051 0.249 RESID 38 (Q): -4.597 -0.040 -0.580 -0.632 0.455 0.036 RESID 39 (T): -3.779 -0.106 0.010 -1.072 1.139 -0.340 RESID 40 (E): -1.732 0.480 0.793 -0.804 1.385 0.283 RESID 41 (L): 0.139 0.355 -0.740 -1.118 -0.244 -0.281 RESID 42 (S): -5.953 -0.133 ----- 0.578 0.283 -0.673 RESID 43 (G): 1.732 ----- -0.702 -0.058 ----- 0.485 RESID 44 (F): -1.232 0.264 -0.296 -1.586 0.444 -0.008 RESID 45 (L): 0.011 -0.208 0.540 -1.006 0.480 -0.256 RESID 46 (D): 2.342 -0.265 -0.694 2.194 1.255 0.175 RESID 47 (A): -1.730 0.149 0.549 0.499 1.218 0.257 RESID 48 (Q): -2.531 -0.007 ----- -0.282 -0.854 -0.119 RESID 49 (K): ----- 0.182 -1.858 -2.601 0.384 ----- RESID 50 (D): -1.987 0.258 -1.954 -2.946 1.832 -0.259 RESID 51 (V): 5.686 0.233 -1.237 -1.581 1.120 0.034 RESID 52 (D): -1.120 0.424 -1.701 -2.994 1.090 -0.002 RESID 53 (A): 1.122 -0.156 -0.285 0.499 1.128 -0.295 RESID 54 (V): -3.324 -0.212 -0.888 0.686 -0.281 0.351 RESID 55 (D): 1.624 -0.212 -0.229 0.263 0.156 -0.434 RESID 56 (K): 0.678 -0.086 -0.450 -0.264 -0.063 0.073 RESID 57 (V): 1.955 -0.154 0.066 0.827 -0.025 -0.134 RESID 58 (M): -0.112 -0.150 -1.420 0.476 0.386 0.593 RESID 59 (K): -2.924 -0.069 0.709 -0.454 0.297 0.029 RESID 60 (E): -0.932 -0.142 -0.323 -0.524 0.238 -0.152 RESID 61 (L): 0.652 0.015 1.530 -1.023 1.446 0.306 RESID 62 (D): -2.233 0.019 0.053 -0.335 -3.060 0.014 RESID 63 (E): 4.589 0.048 -0.583 0.210 0.466 -0.177 RESID 64 (N): -3.832 0.223 0.349 -2.888 -1.518 -0.427 RESID 65 (G): 3.021 ----- -0.028 1.066 ----- -0.440 RESID 66 (D): -0.697 0.166 -0.413 -1.292 -0.079 0.357 RESID 67 (G): 5.064 ----- -1.322 0.714 ----- 2.217 RESID 68 (E): -3.173 0.272 -0.162 -0.778 3.571 -1.065 RESID 69 (V): 1.419 0.558 0.886 0.006 ----- 1.303 RESID 70 (D): 3.476 0.069 -1.883 -0.242 -1.784 0.974 RESID 71 (F): -4.425 -0.789 -0.752 1.088 0.106 0.130 RESID 72 (Q): -1.557 -0.299 -0.098 -0.244 0.188 -0.785 RESID 73 (E): 0.793 0.079 -0.295 -0.770 0.819 0.696 RESID 74 (Y): -0.380 0.062 -0.938 -2.122 -0.705 -0.225 RESID 75 (V): 1.390 -0.525 -0.895 -0.433 -0.959 0.118 RESID 76 (V): 2.680 -0.286 1.382 1.463 0.462 -0.151 RESID 77 (L): -0.507 0.107 -1.336 -0.108 -1.255 -0.923 RESID 78 (V): 1.689 -0.490 1.986 1.704 0.991 -0.282 RESID 79 (A): 1.372 -0.317 -0.793 1.188 -0.094 1.574 RESID 80 (A): -0.828 -0.018 2.088 0.474 -0.381 0.258 RESID 81 (L): 1.198 0.010 -0.441 -0.433 -0.145 0.914 RESID 82 (T): 3.744 -0.046 0.267 1.529 -0.885 0.273 RESID 83 (V): 2.418 0.011 0.527 1.483 0.588 0.765 RESID 84 (A): -0.493 0.090 0.557 0.031 -0.475 -0.101 RESID 85 (M): 1.281 -0.365 -0.269 0.090 1.347 0.386 RESID 86 (N): 2.246 -0.250 -1.330 0.823 1.678 0.542 RESID 87 (N): -2.038 -0.053 -1.380 -1.055 -0.608 0.372 RESID 88 (F): 0.072 0.011 -1.308 -1.538 0.067 -0.349 RESID 89 (F): -4.014 0.033 -0.880 -2.228 0.326 -0.846 RESID 90 (W): -2.156 0.180 -0.684 -3.003 0.223 -0.114 RESID 91 (E): 4.106 0.134 ----- -1.050 -0.020 -0.047 RESID 92 (N): ----- -0.018 0.140 0.601 -0.267 ----- DATA CS_STAT_INFO N RMS: 2.623 ppm Count: 85 Average Difference: 0.219 +/- 2.629 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 95 Average Difference: 0.006 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 83 Average Difference: 0.367 +/- 0.958 ppm DATA CS_STAT_INFO CA RMS: 1.234 ppm Count: 90 Average Difference: 0.218 +/- 1.221 ppm DATA CS_STAT_INFO CB RMS: 1.103 ppm Count: 84 Average Difference: -0.236 +/- 1.084 ppm DATA CS_STAT_INFO HN RMS: 0.694 ppm Count: 85 Average Difference: -0.144 +/- 0.683 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.730 4.730 4.519 0.211 RESID 2 (S): C 175.229 175.229 175.781 -0.552 RESID 2 (S): CA 57.378 57.378 57.431 -0.053 RESID 2 (S): CB 65.034 65.034 64.764 0.269 RESID 3 (E): N 123.610 123.610 121.909 1.701 RESID 3 (E): HA 4.117 4.117 4.098 0.019 RESID 3 (E): C 179.399 179.399 179.012 0.387 RESID 3 (E): CA 60.354 60.354 59.479 0.875 RESID 3 (E): CB 29.500 29.500 29.102 0.398 RESID 3 (E): H 9.471 9.471 9.073 0.398 RESID 4 (L): N 119.878 119.878 121.024 -1.146 RESID 4 (L): HA 4.086 4.086 4.041 0.045 RESID 4 (L): C 178.328 178.328 178.625 -0.297 RESID 4 (L): CA 58.080 58.080 57.793 0.287 RESID 4 (L): CB 42.693 42.693 41.803 0.890 RESID 4 (L): H 8.801 8.801 8.038 0.763 RESID 5 (E): N 118.960 118.960 118.672 0.288 RESID 5 (E): HA 3.996 3.996 4.010 -0.014 RESID 5 (E): C 179.039 179.039 179.023 0.016 RESID 5 (E): CA 60.008 60.008 59.713 0.295 RESID 5 (E): CB 29.486 29.486 29.536 -0.050 RESID 5 (E): H 8.285 8.285 7.815 0.470 RESID 6 (T): N 116.120 116.120 116.827 -0.707 RESID 6 (T): HA 3.998 3.998 4.005 -0.007 RESID 6 (T): C 176.342 176.342 176.631 -0.289 RESID 6 (T): CA 66.497 66.497 66.486 0.011 RESID 6 (T): CB 68.598 68.598 68.772 -0.174 RESID 6 (T): H 8.361 8.361 8.082 0.279 RESID 7 (A): N 126.233 126.233 124.327 1.906 RESID 7 (A): HA 4.199 4.199 4.156 0.043 RESID 7 (A): CA 55.685 55.685 54.683 1.002 RESID 7 (A): CB 18.083 18.083 18.477 -0.394 RESID 7 (A): H 8.093 8.093 8.305 -0.212 RESID 8 (M): N 117.521 117.521 118.517 -0.996 RESID 8 (M): HA 3.819 3.819 4.101 -0.282 RESID 8 (M): CA 60.880 60.880 58.810 2.070 RESID 8 (M): CB 34.270 34.270 32.682 1.588 RESID 8 (M): H 8.260 8.260 8.200 0.060 RESID 9 (E): N 117.889 117.889 118.394 -0.505 RESID 9 (E): HA 3.911 3.911 4.004 -0.093 RESID 9 (E): C 178.952 178.952 178.374 0.578 RESID 9 (E): CA 59.875 59.875 59.497 0.378 RESID 9 (E): CB 29.650 29.650 29.199 0.451 RESID 9 (E): H 8.277 8.277 8.093 0.184 RESID 10 (T): N 118.101 118.101 117.106 0.995 RESID 10 (T): HA 4.074 4.074 4.063 0.011 RESID 10 (T): C 175.547 175.547 176.246 -0.699 RESID 10 (T): CA 67.390 67.390 66.650 0.740 RESID 10 (T): CB 68.717 68.717 68.233 0.485 RESID 10 (T): H 8.386 8.386 7.552 0.834 RESID 11 (L): N 119.752 119.752 120.712 -0.960 RESID 11 (L): HA 3.942 3.942 4.186 -0.244 RESID 11 (L): C 180.890 180.890 178.988 1.902 RESID 11 (L): CA 59.187 59.187 58.267 0.921 RESID 11 (L): CB 41.810 41.810 41.433 0.377 RESID 11 (L): H 8.133 8.133 7.846 0.287 RESID 12 (I): N 119.545 119.545 119.453 0.092 RESID 12 (I): HA 3.930 3.930 3.774 0.156 RESID 12 (I): C 177.898 177.898 178.392 -0.494 RESID 12 (I): CA 65.627 65.627 65.354 0.273 RESID 12 (I): CB 39.408 39.408 37.459 1.949 RESID 12 (I): H 7.707 7.707 7.328 0.379 RESID 13 (N): N 121.759 121.759 118.815 2.944 RESID 13 (N): HA 4.556 4.556 4.495 0.061 RESID 13 (N): C 178.891 178.891 177.879 1.012 RESID 13 (N): CA 56.390 56.390 56.353 0.037 RESID 13 (N): CB 37.952 37.952 38.375 -0.423 RESID 13 (N): H 9.099 9.099 8.358 0.741 RESID 14 (V): N 120.595 120.595 117.650 2.945 RESID 14 (V): HA 3.815 3.815 3.888 -0.073 RESID 14 (V): C 177.122 177.122 177.605 -0.483 RESID 14 (V): CA 66.438 66.438 66.035 0.403 RESID 14 (V): CB 31.745 31.745 30.710 1.035 RESID 14 (V): H 8.982 8.982 7.904 1.078 RESID 15 (F): N 117.585 117.585 122.432 -4.847 RESID 15 (F): HA 3.464 3.464 3.945 -0.481 RESID 15 (F): C 177.288 177.288 177.032 0.256 RESID 15 (F): CA 62.665 62.665 62.561 0.104 RESID 15 (F): CB 39.294 39.294 39.328 -0.034 RESID 15 (F): H 6.989 6.989 8.543 -1.554 RESID 16 (H): N 114.928 114.928 120.257 -5.329 RESID 16 (H): HA 4.792 4.792 4.154 0.638 RESID 16 (H): C 177.242 177.242 177.379 -0.137 RESID 16 (H): CA 58.296 58.296 60.144 -1.848 RESID 16 (H): CB 28.385 28.385 30.238 -1.853 RESID 16 (H): H 7.815 7.815 8.993 -1.178 RESID 17 (A): N 123.335 123.335 121.576 1.759 RESID 17 (A): HA 4.029 4.029 4.141 -0.112 RESID 17 (A): C 178.803 178.803 179.463 -0.660 RESID 17 (A): CA 54.061 54.061 55.211 -1.150 RESID 17 (A): CB 17.780 17.780 17.974 -0.194 RESID 17 (A): H 8.109 8.109 8.425 -0.316 RESID 18 (H): N 113.591 113.591 118.151 -4.560 RESID 18 (H): HA 4.378 4.378 4.217 0.161 RESID 18 (H): C 175.536 175.536 177.520 -1.984 RESID 18 (H): CA 57.392 57.392 59.832 -2.440 RESID 18 (H): CB 32.540 32.540 29.947 2.593 RESID 18 (H): H 7.049 7.049 8.385 -1.336 RESID 19 (S): N 113.634 113.634 114.667 -1.033 RESID 19 (S): HA 3.656 3.656 4.197 -0.541 RESID 19 (S): C 176.740 176.740 176.900 -0.160 RESID 19 (S): CA 61.272 61.272 60.458 0.814 RESID 19 (S): CB 61.235 61.235 62.559 -1.324 RESID 19 (S): H 8.465 8.465 7.985 0.480 RESID 20 (G): N 111.629 111.629 109.151 2.478 RESID 20 (G): C 173.486 173.486 175.156 -1.670 RESID 20 (G): CA 45.321 45.321 45.996 -0.675 RESID 20 (G): H 7.756 7.756 7.855 -0.099 RESID 21 (K): N 122.117 122.117 120.388 1.729 RESID 21 (K): HA 3.908 3.908 3.988 -0.080 RESID 21 (K): C 177.124 177.124 177.041 0.083 RESID 21 (K): CA 59.398 59.398 58.285 1.113 RESID 21 (K): CB 32.631 32.631 32.755 -0.124 RESID 21 (K): H 7.206 7.206 7.588 -0.382 RESID 22 (E): N 115.840 115.840 118.029 -2.189 RESID 22 (E): HA 4.656 4.656 4.401 0.255 RESID 22 (E): CA 54.156 54.156 55.265 -1.109 RESID 22 (E): CB 33.103 33.103 32.241 0.862 RESID 22 (E): H 9.370 9.370 7.286 2.084 RESID 23 (G): CA 45.829 45.829 44.872 0.957 RESID 25 (K): HA 4.285 4.285 3.947 0.338 RESID 25 (K): C 176.297 176.297 177.377 -1.080 RESID 25 (K): CA 57.916 57.916 58.706 -0.791 RESID 25 (K): CB 31.257 31.257 32.408 -1.151 RESID 26 (Y): N 119.946 119.946 115.676 4.270 RESID 26 (Y): HA 4.663 4.663 4.282 0.381 RESID 26 (Y): C 173.587 173.587 176.346 -2.759 RESID 26 (Y): CA 56.230 56.230 59.654 -3.424 RESID 26 (Y): CB 37.961 37.961 38.404 -0.443 RESID 26 (Y): H 9.450 9.450 7.910 1.540 RESID 27 (K): N 114.809 114.809 117.991 -3.182 RESID 27 (K): HA 5.106 5.106 4.563 0.543 RESID 27 (K): C 174.574 174.574 175.029 -0.455 RESID 27 (K): CA 54.987 54.987 55.089 -0.102 RESID 27 (K): CB 38.777 38.777 34.953 3.824 RESID 27 (K): H 7.104 7.104 7.231 -0.127 RESID 28 (L): N 125.814 125.814 124.844 0.970 RESID 28 (L): HA 5.162 5.162 4.752 0.410 RESID 28 (L): C 175.852 175.852 175.390 0.462 RESID 28 (L): CA 52.752 52.752 53.773 -1.021 RESID 28 (L): CB 42.998 42.998 44.806 -1.808 RESID 28 (L): H 9.759 9.759 8.754 1.005 RESID 29 (S): N 120.926 120.926 120.310 0.616 RESID 29 (S): HA 4.552 4.552 4.772 -0.220 RESID 29 (S): C 174.361 174.361 175.079 -0.718 RESID 29 (S): CA 56.290 56.290 57.398 -1.107 RESID 29 (S): CB 65.304 65.304 65.450 -0.145 RESID 29 (S): H 9.919 9.919 8.191 1.728 RESID 30 (K): N 120.307 120.307 125.682 -5.375 RESID 30 (K): HA 3.838 3.838 3.929 -0.091 RESID 30 (K): C 177.758 177.758 177.540 0.218 RESID 30 (K): CA 61.317 61.317 60.196 1.121 RESID 30 (K): CB 32.135 32.135 32.270 -0.135 RESID 30 (K): H 8.874 8.874 8.991 -0.117 RESID 31 (K): N 118.292 118.292 118.359 -0.067 RESID 31 (K): HA 3.904 3.904 4.028 -0.124 RESID 31 (K): C 178.651 178.651 178.806 -0.155 RESID 31 (K): CA 59.383 59.383 59.908 -0.525 RESID 31 (K): CB 33.096 33.096 31.933 1.163 RESID 31 (K): H 7.940 7.940 8.378 -0.438 RESID 32 (E): N 119.337 119.337 119.679 -0.342 RESID 32 (E): HA 3.907 3.907 4.203 -0.296 RESID 32 (E): C 178.422 178.422 179.251 -0.829 RESID 32 (E): CA 58.785 58.785 59.056 -0.271 RESID 32 (E): CB 30.997 30.997 29.630 1.367 RESID 32 (E): H 7.535 7.535 7.792 -0.257 RESID 33 (L): N 119.503 119.503 122.155 -2.652 RESID 33 (L): HA 3.910 3.910 4.056 -0.146 RESID 33 (L): C 177.573 177.573 178.091 -0.518 RESID 33 (L): CA 57.722 57.722 58.432 -0.710 RESID 33 (L): CB 41.534 41.534 41.923 -0.390 RESID 33 (L): H 9.098 9.098 8.210 0.888 RESID 34 (K): N 119.138 119.138 118.687 0.451 RESID 34 (K): HA 3.647 3.647 3.864 -0.217 RESID 34 (K): C 177.325 177.325 178.817 -1.492 RESID 34 (K): CA 60.654 60.654 60.412 0.242 RESID 34 (K): CB 32.005 32.005 32.053 -0.048 RESID 34 (K): H 8.276 8.276 8.704 -0.428 RESID 35 (E): N 117.517 117.517 120.149 -2.632 RESID 35 (E): HA 3.963 3.963 4.081 -0.118 RESID 35 (E): C 178.742 178.742 178.926 -0.184 RESID 35 (E): CA 59.515 59.515 59.447 0.068 RESID 35 (E): CB 29.050 29.050 29.867 -0.817 RESID 35 (E): H 7.757 7.757 7.674 0.083 RESID 36 (L): N 124.513 124.513 121.449 3.064 RESID 36 (L): HA 2.684 2.684 3.823 -1.139 RESID 36 (L): C 178.503 178.503 178.634 -0.131 RESID 36 (L): CA 59.820 59.820 57.673 2.147 RESID 36 (L): CB 41.987 41.987 41.548 0.439 RESID 36 (L): H 8.336 8.336 8.163 0.173 RESID 37 (L): N 118.901 118.901 118.780 0.121 RESID 37 (L): HA 3.725 3.725 3.938 -0.213 RESID 37 (L): C 178.529 178.529 179.521 -0.992 RESID 37 (L): CA 58.365 58.365 58.284 0.081 RESID 37 (L): CB 41.793 41.793 40.654 1.139 RESID 37 (L): H 8.696 8.696 8.451 0.245 RESID 38 (Q): N 114.582 114.582 117.964 -3.382 RESID 38 (Q): HA 3.959 3.959 4.039 -0.080 RESID 38 (Q): C 177.534 177.534 178.651 -1.117 RESID 38 (Q): CA 58.597 58.597 59.023 -0.426 RESID 38 (Q): CB 29.202 29.202 28.769 0.433 RESID 38 (Q): H 8.535 8.535 8.371 0.164 RESID 39 (T): N 110.032 110.032 113.911 -3.879 RESID 39 (T): HA 4.241 4.241 4.216 0.025 RESID 39 (T): C 176.324 176.324 176.039 0.285 RESID 39 (T): CA 64.792 64.792 65.840 -1.048 RESID 39 (T): CB 70.020 70.020 68.949 1.071 RESID 39 (T): H 7.874 7.874 7.962 -0.088 RESID 40 (E): N 117.312 117.312 118.716 -1.404 RESID 40 (E): HA 4.761 4.761 4.302 0.459 RESID 40 (E): C 177.746 177.746 177.206 0.540 RESID 40 (E): CA 56.382 56.382 57.181 -0.799 RESID 40 (E): CB 31.675 31.675 30.394 1.281 RESID 40 (E): H 8.453 8.453 8.175 0.278 RESID 41 (L): N 121.084 121.084 120.616 0.468 RESID 41 (L): HA 5.012 5.012 4.597 0.415 RESID 41 (L): C 176.802 176.802 178.746 -1.944 RESID 41 (L): CA 52.675 52.675 53.921 -1.246 RESID 41 (L): CB 43.709 43.709 42.374 1.335 RESID 41 (L): H 7.676 7.676 8.177 -0.501 RESID 42 (S): N 116.572 116.572 119.895 -3.323 RESID 42 (S): HA 4.042 4.042 4.198 -0.156 RESID 42 (S): CA 61.686 61.686 61.205 0.481 RESID 42 (S): CB 62.736 62.736 62.970 -0.234 RESID 42 (S): H 8.259 8.259 9.010 -0.751 RESID 43 (G): N 111.411 111.411 110.716 0.695 RESID 43 (G): C 175.539 175.539 176.214 -0.675 RESID 43 (G): CA 46.183 46.183 46.526 -0.343 RESID 43 (G): H 8.856 8.856 8.451 0.405 RESID 44 (F): N 122.411 122.411 123.601 -1.190 RESID 44 (F): HA 4.346 4.346 4.053 0.293 RESID 44 (F): C 176.886 176.886 177.179 -0.293 RESID 44 (F): CA 59.861 59.861 61.270 -1.409 RESID 44 (F): CB 39.639 39.639 39.300 0.339 RESID 44 (F): H 7.966 7.966 8.025 -0.059 RESID 45 (L): N 119.373 119.373 117.747 1.626 RESID 45 (L): HA 3.911 3.911 4.097 -0.186 RESID 45 (L): C 178.141 178.141 178.523 -0.382 RESID 45 (L): CA 56.394 56.394 57.557 -1.163 RESID 45 (L): CB 41.920 41.920 40.481 1.438 RESID 45 (L): H 8.175 8.175 8.392 -0.217 RESID 46 (D): N 119.841 119.841 116.767 3.074 RESID 46 (D): HA 4.365 4.365 4.509 -0.144 RESID 46 (D): C 176.755 176.755 176.412 0.343 RESID 46 (D): CA 55.543 55.543 53.586 1.957 RESID 46 (D): CB 40.858 40.858 39.441 1.417 RESID 46 (D): H 8.305 8.305 8.396 -0.091 RESID 47 (A): N 120.823 120.823 121.609 -0.786 RESID 47 (A): HA 4.143 4.143 3.845 0.298 RESID 47 (A): C 177.771 177.771 177.916 -0.145 RESID 47 (A): CA 52.886 52.886 53.565 -0.679 RESID 47 (A): CB 18.707 18.707 18.290 0.417 RESID 47 (A): H 7.569 7.569 7.387 0.182 RESID 48 (Q): N 116.276 116.276 117.603 -1.327 RESID 48 (Q): HA 4.114 4.114 4.071 0.043 RESID 48 (Q): CA 55.241 55.241 56.245 -1.004 RESID 48 (Q): CB 28.419 28.419 28.952 -0.533 RESID 48 (Q): H 7.630 7.630 7.654 -0.024 RESID 49 (K): HA 4.110 4.110 3.983 0.127 RESID 49 (K): C 176.043 176.043 178.177 -2.134 RESID 49 (K): CA 56.708 56.708 59.248 -2.540 RESID 49 (K): CB 32.161 32.161 31.840 0.321 RESID 50 (D): N 118.661 118.661 121.049 -2.388 RESID 50 (D): HA 4.612 4.612 4.345 0.267 RESID 50 (D): C 176.379 176.379 178.573 -2.194 RESID 50 (D): CA 53.995 53.995 56.887 -2.892 RESID 50 (D): CB 41.931 41.931 39.757 2.174 RESID 50 (D): H 8.000 8.000 8.210 -0.210 RESID 51 (V): N 121.056 121.056 119.851 1.205 RESID 51 (V): HA 3.958 3.958 3.610 0.348 RESID 51 (V): C 176.124 176.124 177.874 -1.750 RESID 51 (V): CA 63.570 63.570 66.342 -2.772 RESID 51 (V): CB 32.255 32.255 31.057 1.198 RESID 51 (V): H 8.241 8.241 8.086 0.155 RESID 52 (D): N 121.216 121.216 120.244 0.972 RESID 52 (D): HA 4.754 4.754 4.330 0.424 RESID 52 (D): C 176.362 176.362 178.426 -2.064 RESID 52 (D): CA 53.842 53.842 57.181 -3.339 RESID 52 (D): CB 40.388 40.388 39.813 0.575 RESID 52 (D): H 8.436 8.436 8.169 0.267 RESID 53 (A): N 123.401 123.401 122.360 1.041 RESID 53 (A): HA 3.924 3.924 4.073 -0.149 RESID 53 (A): C 179.199 179.199 179.435 -0.236 RESID 53 (A): CA 55.207 55.207 54.722 0.485 RESID 53 (A): CB 19.297 19.297 18.312 0.985 RESID 53 (A): H 7.781 7.781 7.909 -0.128 RESID 54 (V): N 116.110 116.110 118.757 -2.647 RESID 54 (V): HA 3.449 3.449 3.568 -0.119 RESID 54 (V): C 176.334 176.334 177.178 -0.844 RESID 54 (V): CA 66.250 66.250 66.449 -0.199 RESID 54 (V): CB 30.937 30.937 31.919 -0.982 RESID 54 (V): H 8.306 8.306 8.067 0.239 RESID 55 (D): N 120.466 120.466 119.166 1.300 RESID 55 (D): HA 4.153 4.153 4.388 -0.235 RESID 55 (D): C 178.319 178.319 178.708 -0.389 RESID 55 (D): CA 57.583 57.583 57.466 0.117 RESID 55 (D): CB 40.838 40.838 39.997 0.841 RESID 55 (D): H 7.689 7.689 8.098 -0.409 RESID 56 (K): N 119.074 119.074 118.869 0.205 RESID 56 (K): HA 3.966 3.966 4.085 -0.119 RESID 56 (K): C 178.703 178.703 179.119 -0.416 RESID 56 (K): CA 58.769 58.769 59.154 -0.385 RESID 56 (K): CB 32.441 32.441 32.467 -0.026 RESID 56 (K): H 7.645 7.645 7.376 0.269 RESID 57 (V): N 119.756 119.756 117.131 2.625 RESID 57 (V): HA 3.719 3.719 3.801 -0.082 RESID 57 (V): C 177.546 177.546 177.382 0.164 RESID 57 (V): CA 65.891 65.891 65.437 0.454 RESID 57 (V): CB 31.639 31.639 31.468 0.171 RESID 57 (V): H 7.933 7.933 8.137 -0.204 RESID 58 (M): N 118.541 118.541 121.139 -2.598 RESID 58 (M): HA 3.928 3.928 3.970 -0.042 RESID 58 (M): C 176.937 176.937 177.905 -0.968 RESID 58 (M): CA 58.527 58.527 59.730 -1.203 RESID 58 (M): CB 31.330 31.330 32.285 -0.955 RESID 58 (M): H 8.443 8.443 8.220 0.223 RESID 59 (K): N 116.084 116.084 116.998 -0.914 RESID 59 (K): HA 3.915 3.915 3.987 -0.072 RESID 59 (K): C 178.797 178.797 179.069 -0.272 RESID 59 (K): CA 58.934 58.934 59.211 -0.277 RESID 59 (K): CB 32.476 32.476 32.087 0.389 RESID 59 (K): H 7.639 7.639 7.501 0.138 RESID 60 (E): N 117.190 117.190 119.181 -1.991 RESID 60 (E): HA 4.029 4.029 4.097 -0.068 RESID 60 (E): C 178.130 178.130 178.402 -0.272 RESID 60 (E): CA 58.244 58.244 58.380 -0.136 RESID 60 (E): CB 29.912 29.912 29.298 0.614 RESID 60 (E): H 7.615 7.615 7.430 0.185 RESID 61 (L): N 116.051 116.051 117.139 -1.088 RESID 61 (L): HA 4.348 4.348 4.129 0.219 RESID 61 (L): C 178.840 178.840 177.668 1.172 RESID 61 (L): CA 55.238 55.238 56.406 -1.168 RESID 61 (L): CB 44.032 44.032 42.417 1.615 RESID 61 (L): H 8.051 8.051 7.533 0.518 RESID 62 (D): N 116.893 116.893 117.437 -0.544 RESID 62 (D): HA 4.687 4.687 4.697 -0.010 RESID 62 (D): C 176.520 176.520 177.187 -0.667 RESID 62 (D): CA 53.378 53.378 53.392 -0.014 RESID 62 (D): CB 38.836 38.836 42.381 -3.545 RESID 62 (D): H 8.037 8.037 7.878 0.159 RESID 63 (E): N 129.208 129.208 126.585 2.623 RESID 63 (E): HA 4.035 4.035 4.087 -0.052 RESID 63 (E): C 177.453 177.453 177.256 0.197 RESID 63 (E): CA 58.563 58.563 58.867 -0.304 RESID 63 (E): CB 30.373 30.373 29.729 0.644 RESID 63 (E): H 8.367 8.367 8.937 -0.570 RESID 64 (N): N 112.618 112.618 114.469 -1.851 RESID 64 (N): HA 4.728 4.728 4.690 0.038 RESID 64 (N): C 176.408 176.408 176.343 0.065 RESID 64 (N): CA 51.871 51.871 53.255 -1.384 RESID 64 (N): CB 37.189 37.189 38.690 -1.501 RESID 64 (N): H 8.003 8.003 8.249 -0.246 RESID 65 (G): N 109.111 109.111 109.009 0.102 RESID 65 (G): C 174.875 174.875 173.853 1.022 RESID 65 (G): CA 47.387 47.387 45.027 2.360 RESID 65 (G): H 7.559 7.559 8.316 -0.757 RESID 66 (D): N 119.196 119.196 119.032 0.164 RESID 66 (D): HA 4.530 4.530 4.388 0.142 RESID 66 (D): C 177.275 177.275 177.021 0.254 RESID 66 (D): CA 53.200 53.200 55.208 -2.008 RESID 66 (D): CB 40.371 40.371 40.063 0.308 RESID 66 (D): H 8.130 8.130 9.088 -0.959 RESID 67 (G): N 113.254 113.254 105.795 7.459 RESID 67 (G): C 172.520 172.520 174.040 -1.520 RESID 67 (G): CA 45.550 45.550 46.152 -0.602 RESID 67 (G): H 10.301 10.301 8.397 1.904 RESID 68 (E): N 117.002 117.002 119.431 -2.429 RESID 68 (E): HA 4.805 4.805 4.452 0.353 RESID 68 (E): C 175.151 175.151 174.653 0.498 RESID 68 (E): CA 54.428 54.428 55.442 -1.014 RESID 68 (E): CB 36.146 36.146 31.947 4.199 RESID 68 (E): H 7.739 7.739 7.724 0.015 RESID 69 (V): N 125.146 125.146 125.720 -0.574 RESID 69 (V): HA 5.235 5.235 4.928 0.307 RESID 69 (V): C 175.901 175.901 174.784 1.117 RESID 69 (V): CA 61.072 61.072 60.939 0.133 RESID 69 (V): H 9.408 9.408 8.293 1.115 RESID 70 (D): N 129.208 129.208 125.392 3.816 RESID 70 (D): HA 5.146 5.146 5.060 0.086 RESID 70 (D): C 174.952 174.952 176.593 -1.641 RESID 70 (D): CA 52.410 52.410 52.874 -0.464 RESID 70 (D): CB 41.555 41.555 43.303 -1.748 RESID 70 (D): H 9.119 9.119 8.252 0.867 RESID 71 (F): N 118.382 118.382 122.983 -4.601 RESID 71 (F): HA 2.903 2.903 3.860 -0.957 RESID 71 (F): C 176.522 176.522 177.250 -0.728 RESID 71 (F): CA 63.578 63.578 62.341 1.237 RESID 71 (F): CB 39.374 39.374 39.190 0.184 RESID 71 (F): H 8.963 8.963 8.823 0.140 RESID 72 (Q): N 116.673 116.673 117.886 -1.213 RESID 72 (Q): HA 3.692 3.692 3.946 -0.254 RESID 72 (Q): C 178.083 178.083 178.239 -0.156 RESID 72 (Q): CA 59.574 59.574 59.720 -0.146 RESID 72 (Q): CB 28.265 28.265 28.084 0.181 RESID 72 (Q): H 8.037 8.037 8.935 -0.898 RESID 73 (E): N 120.169 120.169 119.423 0.746 RESID 73 (E): HA 4.093 4.093 3.991 0.102 RESID 73 (E): C 178.561 178.561 178.737 -0.176 RESID 73 (E): CA 58.482 58.482 59.084 -0.602 RESID 73 (E): CB 30.260 30.260 29.546 0.714 RESID 73 (E): H 8.309 8.309 7.690 0.619 RESID 74 (Y): N 121.466 121.466 121.607 -0.141 RESID 74 (Y): HA 4.101 4.101 4.037 0.064 RESID 74 (Y): C 176.482 176.482 177.342 -0.860 RESID 74 (Y): CA 59.609 59.609 61.629 -2.020 RESID 74 (Y): CB 37.748 37.748 38.435 -0.687 RESID 74 (Y): H 8.343 8.343 8.262 0.081 RESID 75 (V): N 120.342 120.342 119.032 1.310 RESID 75 (V): HA 2.901 2.901 3.431 -0.530 RESID 75 (V): C 176.555 176.555 177.721 -1.166 RESID 75 (V): CA 66.186 66.186 65.367 0.819 RESID 75 (V): CB 30.737 30.737 31.154 -0.417 RESID 75 (V): H 8.091 8.091 7.915 0.176 RESID 76 (V): N 120.251 120.251 116.167 4.084 RESID 76 (V): HA 3.426 3.426 3.641 -0.215 RESID 76 (V): C 178.699 178.699 177.410 1.289 RESID 76 (V): CA 66.793 66.793 65.663 1.130 RESID 76 (V): CB 31.213 31.213 31.360 -0.147 RESID 76 (V): H 7.112 7.112 7.144 -0.032 RESID 77 (L): N 120.890 120.890 121.213 -0.323 RESID 77 (L): HA 4.025 4.025 3.933 0.092 RESID 77 (L): C 177.341 177.341 178.656 -1.315 RESID 77 (L): CA 57.770 57.770 57.745 0.025 RESID 77 (L): CB 40.531 40.531 41.957 -1.426 RESID 77 (L): H 6.855 6.855 7.840 -0.985 RESID 78 (V): N 116.928 116.928 115.069 1.859 RESID 78 (V): HA 3.133 3.133 3.574 -0.441 RESID 78 (V): C 179.122 179.122 177.395 1.727 RESID 78 (V): CA 66.706 66.706 65.338 1.368 RESID 78 (V): CB 31.498 31.498 30.323 1.175 RESID 78 (V): H 7.537 7.537 7.923 -0.386 RESID 79 (A): N 124.419 124.419 123.540 0.879 RESID 79 (A): HA 3.675 3.675 3.945 -0.270 RESID 79 (A): C 178.181 178.181 179.028 -0.847 RESID 79 (A): CA 55.995 55.995 54.798 1.197 RESID 79 (A): CB 17.776 17.776 17.980 -0.204 RESID 79 (A): H 8.957 8.957 7.387 1.570 RESID 80 (A): N 120.115 120.115 121.127 -1.012 RESID 80 (A): HA 4.043 4.043 4.028 0.015 RESID 80 (A): C 181.807 181.807 179.687 2.120 RESID 80 (A): CA 55.227 55.227 54.785 0.442 RESID 80 (A): CB 17.980 17.980 18.297 -0.318 RESID 80 (A): H 7.741 7.741 7.505 0.236 RESID 81 (L): N 119.224 119.224 117.858 1.366 RESID 81 (L): HA 4.027 4.027 3.989 0.038 RESID 81 (L): C 179.136 179.136 179.616 -0.480 RESID 81 (L): CA 57.433 57.433 57.797 -0.364 RESID 81 (L): CB 41.522 41.522 41.492 0.030 RESID 81 (L): H 8.560 8.560 7.612 0.948 RESID 82 (T): N 120.053 120.053 116.775 3.278 RESID 82 (T): HA 3.872 3.872 3.883 -0.011 RESID 82 (T): C 176.529 176.529 176.505 0.024 RESID 82 (T): CA 68.249 68.249 66.293 1.956 RESID 82 (T): CB 67.693 67.693 68.051 -0.358 RESID 82 (T): H 8.469 8.469 8.116 0.353 RESID 83 (V): N 122.690 122.690 120.189 2.501 RESID 83 (V): HA 3.705 3.705 3.644 0.061 RESID 83 (V): C 177.733 177.733 177.316 0.417 RESID 83 (V): CA 67.323 67.323 66.314 1.009 RESID 83 (V): CB 31.789 31.789 31.068 0.721 RESID 83 (V): H 8.166 8.166 7.467 0.699 RESID 84 (A): N 121.367 121.367 121.846 -0.479 RESID 84 (A): HA 4.136 4.136 4.051 0.085 RESID 84 (A): C 180.067 180.067 179.378 0.689 RESID 84 (A): CA 55.212 55.212 55.108 0.104 RESID 84 (A): CB 17.784 17.784 18.117 -0.333 RESID 84 (A): H 7.801 7.801 7.833 -0.032 RESID 85 (M): N 119.810 119.810 118.335 1.475 RESID 85 (M): HA 4.014 4.014 4.095 -0.081 RESID 85 (M): C 177.664 177.664 177.341 0.323 RESID 85 (M): CA 58.977 58.977 58.490 0.486 RESID 85 (M): CB 33.632 33.632 32.116 1.516 RESID 85 (M): H 8.339 8.339 7.727 0.612 RESID 86 (N): N 119.167 119.167 116.629 2.538 RESID 86 (N): HA 4.184 4.184 4.294 -0.110 RESID 86 (N): C 176.387 176.387 177.706 -1.319 RESID 86 (N): CA 57.472 57.472 56.589 0.883 RESID 86 (N): CB 39.739 39.739 37.911 1.828 RESID 86 (N): H 8.371 8.371 7.752 0.619 RESID 87 (N): N 116.751 116.751 118.891 -2.140 RESID 87 (N): HA 4.402 4.402 4.527 -0.125 RESID 87 (N): C 176.573 176.573 177.777 -1.204 RESID 87 (N): CA 55.092 55.092 55.914 -0.822 RESID 87 (N): CB 37.756 37.756 38.334 -0.578 RESID 87 (N): H 8.117 8.117 7.929 0.188 RESID 88 (F): N 119.016 119.016 121.583 -2.567 RESID 88 (F): HA 4.287 4.287 4.259 0.028 RESID 88 (F): C 176.952 176.952 178.344 -1.392 RESID 88 (F): CA 59.797 59.797 61.737 -1.940 RESID 88 (F): CB 38.996 38.996 39.246 -0.250 RESID 88 (F): H 7.894 7.894 8.364 -0.470 RESID 89 (F): N 117.551 117.551 119.694 -2.143 RESID 89 (F): HA 4.202 4.202 4.489 -0.287 RESID 89 (F): C 176.774 176.774 178.494 -1.720 RESID 89 (F): CA 59.363 59.363 59.173 0.190 RESID 89 (F): CB 39.596 39.596 38.338 1.258 RESID 89 (F): H 7.992 7.992 8.827 -0.835 RESID 90 (W): N 118.708 118.708 121.337 -2.629 RESID 90 (W): HA 4.508 4.508 4.224 0.284 RESID 90 (W): C 176.595 176.595 178.271 -1.676 RESID 90 (W): CA 57.796 57.796 60.782 -2.986 RESID 90 (W): CB 29.647 29.647 29.256 0.391 RESID 90 (W): H 7.940 7.940 8.767 -0.827 RESID 91 (E): N 120.380 120.380 119.248 1.132 RESID 91 (E): HA 4.160 4.160 3.847 0.313 RESID 91 (E): CA 57.098 57.098 58.945 -1.847 RESID 91 (E): CB 29.881 29.881 28.965 0.916 RESID 91 (E): H 7.866 7.866 7.973 -0.107 RESID 92 (N): HA 4.664 4.664 4.337 0.327 RESID 92 (N): C 173.973 173.973 175.467 -1.494 RESID 92 (N): CA 53.122 53.122 54.859 -1.737 RESID 92 (N): CB 39.144 39.144 38.784 0.360 N HA C CA CB H RESID 3 (E): 1.701 0.019 0.387 0.875 0.398 0.398 RESID 4 (L): -1.146 0.045 -0.297 0.287 0.890 0.763 RESID 5 (E): 0.288 -0.014 0.016 0.295 -0.050 0.470 RESID 6 (T): -0.707 -0.007 -0.289 0.011 -0.174 0.279 RESID 7 (A): 1.906 0.043 ----- 1.002 -0.394 -0.212 RESID 8 (M): -0.996 -0.282 ----- 2.070 1.588 0.060 RESID 9 (E): -0.505 -0.093 0.578 0.378 0.451 0.184 RESID 10 (T): 0.995 0.011 -0.699 0.740 0.485 0.834 RESID 11 (L): -0.960 -0.244 1.902 0.921 0.377 0.287 RESID 12 (I): 0.092 0.156 -0.494 0.273 1.949 0.379 RESID 13 (N): 2.944 0.061 1.012 0.037 -0.423 0.741 RESID 14 (V): 2.945 -0.073 -0.483 0.403 1.035 1.078 RESID 15 (F): -4.847 -0.481 0.256 0.104 -0.034 -1.554 RESID 16 (H): -5.329 0.638 -0.137 -1.848 -1.853 -1.178 RESID 17 (A): 1.759 -0.112 -0.660 -1.150 -0.194 -0.316 RESID 18 (H): -4.560 0.161 -1.984 -2.440 2.593 -1.336 RESID 19 (S): -1.033 -0.541 -0.160 0.814 -1.324 0.480 RESID 20 (G): 2.478 ----- -1.670 -0.675 ----- -0.099 RESID 21 (K): 1.729 -0.080 0.083 1.113 -0.124 -0.382 RESID 22 (E): -2.189 0.255 ----- -1.109 0.862 2.084 RESID 23 (G): ----- ----- ----- 0.957 ----- ----- RESID 25 (K): ----- 0.338 -1.080 -0.791 -1.151 ----- RESID 26 (Y): 4.270 0.381 -2.759 -3.424 -0.443 1.540 RESID 27 (K): -3.182 0.543 -0.455 -0.102 3.824 -0.127 RESID 28 (L): 0.970 0.410 0.462 -1.021 -1.808 1.005 RESID 29 (S): 0.616 -0.220 -0.718 -1.107 -0.145 1.728 RESID 30 (K): -5.375 -0.091 0.218 1.121 -0.135 -0.117 RESID 31 (K): -0.067 -0.124 -0.155 -0.525 1.163 -0.438 RESID 32 (E): -0.342 -0.296 -0.829 -0.271 1.367 -0.257 RESID 33 (L): -2.652 -0.146 -0.518 -0.710 -0.390 0.888 RESID 34 (K): 0.451 -0.217 -1.492 0.242 -0.048 -0.428 RESID 35 (E): -2.632 -0.118 -0.184 0.068 -0.817 0.083 RESID 36 (L): 3.064 -1.139 -0.131 2.147 0.439 0.173 RESID 37 (L): 0.121 -0.213 -0.992 0.081 1.139 0.245 RESID 38 (Q): -3.382 -0.080 -1.117 -0.426 0.433 0.164 RESID 39 (T): -3.879 0.025 0.285 -1.048 1.071 -0.088 RESID 40 (E): -1.404 0.459 0.540 -0.799 1.281 0.278 RESID 41 (L): 0.468 0.415 -1.944 -1.246 1.335 -0.501 RESID 42 (S): -3.323 -0.156 ----- 0.481 -0.234 -0.751 RESID 43 (G): 0.695 ----- -0.675 -0.343 ----- 0.405 RESID 44 (F): -1.190 0.293 -0.293 -1.409 0.339 -0.059 RESID 45 (L): 1.626 -0.186 -0.382 -1.163 1.438 -0.217 RESID 46 (D): 3.074 -0.144 0.343 1.957 1.417 -0.091 RESID 47 (A): -0.786 0.298 -0.145 -0.679 0.417 0.182 RESID 48 (Q): -1.327 0.043 ----- -1.004 -0.533 -0.024 RESID 49 (K): ----- 0.127 -2.134 -2.540 0.321 ----- RESID 50 (D): -2.388 0.267 -2.194 -2.892 2.174 -0.210 RESID 51 (V): 1.205 0.348 -1.750 -2.772 1.198 0.155 RESID 52 (D): 0.972 0.424 -2.064 -3.339 0.575 0.267 RESID 53 (A): 1.041 -0.149 -0.236 0.485 0.985 -0.128 RESID 54 (V): -2.647 -0.119 -0.844 -0.199 -0.982 0.239 RESID 55 (D): 1.300 -0.235 -0.389 0.117 0.841 -0.409 RESID 56 (K): 0.205 -0.119 -0.416 -0.385 -0.026 0.269 RESID 57 (V): 2.625 -0.082 0.164 0.454 0.171 -0.204 RESID 58 (M): -2.598 -0.042 -0.968 -1.203 -0.955 0.223 RESID 59 (K): -0.914 -0.072 -0.272 -0.277 0.389 0.138 RESID 60 (E): -1.991 -0.068 -0.272 -0.136 0.614 0.185 RESID 61 (L): -1.088 0.219 1.172 -1.168 1.615 0.518 RESID 62 (D): -0.544 -0.010 -0.667 -0.014 -3.545 0.159 RESID 63 (E): 2.623 -0.052 0.197 -0.304 0.644 -0.570 RESID 64 (N): -1.851 0.038 0.065 -1.384 -1.501 -0.246 RESID 65 (G): 0.102 ----- 1.022 2.360 ----- -0.757 RESID 66 (D): 0.164 0.142 0.254 -2.008 0.308 -0.959 RESID 67 (G): 7.459 ----- -1.520 -0.602 ----- 1.904 RESID 68 (E): -2.429 0.353 0.498 -1.014 4.199 0.015 RESID 69 (V): -0.574 0.307 1.117 0.133 ----- 1.115 RESID 70 (D): 3.816 0.086 -1.641 -0.464 -1.748 0.867 RESID 71 (F): -4.601 -0.957 -0.728 1.237 0.184 0.140 RESID 72 (Q): -1.213 -0.254 -0.156 -0.146 0.181 -0.898 RESID 73 (E): 0.746 0.102 -0.176 -0.602 0.714 0.619 RESID 74 (Y): -0.141 0.064 -0.860 -2.020 -0.687 0.081 RESID 75 (V): 1.310 -0.530 -1.166 0.819 -0.417 0.176 RESID 76 (V): 4.084 -0.215 1.289 1.130 -0.147 -0.032 RESID 77 (L): -0.323 0.092 -1.315 0.025 -1.426 -0.985 RESID 78 (V): 1.859 -0.441 1.727 1.368 1.175 -0.386 RESID 79 (A): 0.879 -0.270 -0.847 1.197 -0.204 1.570 RESID 80 (A): -1.012 0.015 2.120 0.442 -0.318 0.236 RESID 81 (L): 1.366 0.038 -0.480 -0.364 0.030 0.948 RESID 82 (T): 3.278 -0.011 0.024 1.956 -0.358 0.353 RESID 83 (V): 2.501 0.061 0.417 1.009 0.721 0.699 RESID 84 (A): -0.479 0.085 0.689 0.104 -0.333 -0.032 RESID 85 (M): 1.475 -0.081 0.323 0.486 1.516 0.612 RESID 86 (N): 2.538 -0.110 -1.319 0.883 1.828 0.619 RESID 87 (N): -2.140 -0.125 -1.204 -0.822 -0.578 0.188 RESID 88 (F): -2.567 0.028 -1.392 -1.940 -0.250 -0.470 RESID 89 (F): -2.143 -0.287 -1.720 0.190 1.258 -0.835 RESID 90 (W): -2.629 0.284 -1.676 -2.986 0.391 -0.827 RESID 91 (E): 1.132 0.313 ----- -1.847 0.916 -0.107 RESID 92 (N): ----- 0.327 -1.494 -1.737 0.360 ----- DATA CS_STAT_INFO N RMS: 2.380 ppm Count: 85 Average Difference: 0.132 +/- 2.390 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 95 Average Difference: -0.013 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 1.046 ppm Count: 83 Average Difference: 0.410 +/- 0.968 ppm DATA CS_STAT_INFO CA RMS: 1.268 ppm Count: 90 Average Difference: 0.286 +/- 1.243 ppm DATA CS_STAT_INFO CB RMS: 1.196 ppm Count: 84 Average Difference: -0.311 +/- 1.162 ppm DATA CS_STAT_INFO HN RMS: 0.688 ppm Count: 85 Average Difference: -0.127 +/- 0.681 ppm