For BMRB entry 17915: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.220 123.220 119.999 3.221 RESID 2 (D): C 175.703 175.703 175.205 0.498 RESID 2 (D): CA 54.041 54.041 54.733 -0.692 RESID 2 (D): H 8.738 8.738 8.468 0.270 RESID 3 (E): N 121.895 121.895 119.645 2.250 RESID 3 (E): C 176.480 176.480 175.847 0.633 RESID 3 (E): CA 56.128 56.128 55.093 1.036 RESID 3 (E): H 8.570 8.570 8.241 0.329 RESID 4 (T): N 114.607 114.607 113.355 1.252 RESID 4 (T): C 175.417 175.417 174.071 1.346 RESID 4 (T): CA 62.685 62.685 61.489 1.196 RESID 4 (T): H 8.176 8.176 8.273 -0.097 RESID 5 (G): N 111.430 111.430 112.263 -0.833 RESID 5 (G): C 173.777 173.777 172.699 1.078 RESID 5 (G): CA 45.560 45.560 45.679 -0.119 RESID 5 (G): H 8.344 8.344 7.751 0.593 RESID 6 (K): N 119.850 119.850 125.512 -5.662 RESID 6 (K): C 176.049 176.049 176.542 -0.493 RESID 6 (K): CA 55.914 55.914 57.453 -1.539 RESID 6 (K): H 7.903 7.903 8.226 -0.323 RESID 7 (E): N 123.025 123.025 120.528 2.497 RESID 7 (E): C 174.172 174.172 175.049 -0.877 RESID 7 (E): CA 55.459 55.459 57.885 -2.426 RESID 7 (E): H 8.562 8.562 8.895 -0.333 RESID 8 (L): N 123.147 123.147 117.994 5.153 RESID 8 (L): C 177.495 177.495 174.721 2.774 RESID 8 (L): CA 53.425 53.425 54.187 -0.762 RESID 8 (L): H 8.292 8.292 7.333 0.959 RESID 9 (V): N 111.799 111.799 120.303 -8.504 RESID 9 (V): CA 57.894 57.894 60.150 -2.256 RESID 9 (V): H 9.051 9.051 8.175 0.876 RESID 10 (L): N 123.127 123.127 128.414 -5.287 RESID 10 (L): C 176.729 176.729 174.802 1.927 RESID 10 (L): CA 52.489 52.489 53.243 -0.754 RESID 10 (L): H 8.864 8.864 8.659 0.205 RESID 11 (A): N 126.907 126.907 125.908 0.999 RESID 11 (A): C 178.406 178.406 176.823 1.583 RESID 11 (A): CA 52.515 52.515 51.230 1.285 RESID 11 (A): H 8.988 8.988 8.292 0.696 RESID 12 (L): N 127.694 127.694 125.957 1.737 RESID 12 (L): C 175.046 175.046 175.280 -0.234 RESID 12 (L): CA 55.727 55.727 56.033 -0.306 RESID 12 (L): H 9.136 9.136 8.411 0.725 RESID 13 (Y): N 111.415 111.415 115.771 -4.356 RESID 13 (Y): C 173.844 173.844 173.544 0.300 RESID 13 (Y): CA 54.656 54.656 56.965 -2.309 RESID 13 (Y): H 6.979 6.979 7.543 -0.564 RESID 14 (D): N 117.591 117.591 122.802 -5.211 RESID 14 (D): C 176.140 176.140 174.367 1.773 RESID 14 (D): CA 54.522 54.522 54.825 -0.303 RESID 14 (D): H 8.260 8.260 8.216 0.044 RESID 15 (Y): N 119.917 119.917 118.316 1.601 RESID 15 (Y): C 172.859 172.859 174.621 -1.762 RESID 15 (Y): CA 59.661 59.661 56.403 3.258 RESID 15 (Y): H 8.580 8.580 8.473 0.107 RESID 16 (Q): N 127.024 127.024 118.738 8.286 RESID 16 (Q): C 176.377 176.377 174.014 2.363 RESID 16 (Q): CA 53.666 53.666 55.267 -1.601 RESID 16 (Q): H 7.450 7.450 8.158 -0.708 RESID 17 (E): N 122.837 122.837 126.265 -3.428 RESID 17 (E): C 176.140 176.140 176.277 -0.137 RESID 17 (E): CA 56.075 56.075 56.191 -0.116 RESID 17 (E): H 7.899 7.899 8.754 -0.855 RESID 18 (K): N 120.622 120.622 124.734 -4.112 RESID 18 (K): C 176.267 176.267 175.113 1.154 RESID 18 (K): CA 55.245 55.245 56.635 -1.390 RESID 18 (K): H 8.649 8.649 8.418 0.231 RESID 19 (S): N 115.184 115.184 112.451 2.733 RESID 19 (S): CA 56.824 56.824 55.856 0.968 RESID 19 (S): H 7.552 7.552 7.523 0.029 RESID 21 (R): N 113.440 113.440 115.531 -2.091 RESID 21 (R): C 176.638 176.638 176.516 0.122 RESID 21 (R): CA 56.208 56.208 57.035 -0.827 RESID 21 (R): H 7.596 7.596 8.117 -0.521 RESID 22 (E): N 121.392 121.392 119.203 2.189 RESID 22 (E): C 174.500 174.500 176.685 -2.185 RESID 22 (E): CA 55.352 55.352 57.261 -1.909 RESID 22 (E): H 7.746 7.746 7.790 -0.044 RESID 23 (V): N 114.115 114.115 117.863 -3.748 RESID 23 (V): C 172.337 172.337 174.936 -2.599 RESID 23 (V): CA 59.875 59.875 60.670 -0.795 RESID 23 (V): H 7.318 7.318 8.494 -1.176 RESID 24 (T): N 118.996 118.996 119.864 -0.868 RESID 24 (T): C 174.451 174.451 173.191 1.260 RESID 24 (T): CA 61.641 61.641 61.539 0.102 RESID 24 (T): H 7.324 7.324 8.387 -1.063 RESID 25 (M): N 121.901 121.901 126.926 -5.025 RESID 25 (M): C 173.931 173.931 174.206 -0.275 RESID 25 (M): CA 54.389 54.389 54.776 -0.387 RESID 25 (M): H 9.432 9.432 8.688 0.744 RESID 26 (K): N 124.169 124.169 122.120 2.049 RESID 26 (K): C 175.002 175.002 175.228 -0.226 RESID 26 (K): CA 53.666 53.666 55.167 -1.501 RESID 26 (K): H 8.634 8.634 8.567 0.067 RESID 27 (K): N 122.603 122.603 126.417 -3.814 RESID 27 (K): C 177.318 177.318 177.024 0.294 RESID 27 (K): CA 58.644 58.644 58.629 0.015 RESID 27 (K): H 8.919 8.919 8.970 -0.051 RESID 28 (G): N 115.585 115.585 115.716 -0.131 RESID 28 (G): C 174.193 174.193 174.669 -0.476 RESID 28 (G): CA 44.888 44.888 44.608 0.280 RESID 28 (G): H 8.732 8.732 8.503 0.229 RESID 29 (D): N 121.770 121.770 122.662 -0.892 RESID 29 (D): C 174.281 174.281 175.672 -1.391 RESID 29 (D): CA 55.486 55.486 54.092 1.394 RESID 29 (D): H 8.388 8.388 8.196 0.192 RESID 30 (I): N 120.469 120.469 114.303 6.166 RESID 30 (I): C 176.356 176.356 175.154 1.202 RESID 30 (I): CA 60.249 60.249 59.769 0.480 RESID 30 (I): H 8.033 8.033 7.986 0.047 RESID 31 (L): N 127.129 127.129 128.759 -1.630 RESID 31 (L): C 175.745 175.745 176.384 -0.639 RESID 31 (L): CA 53.907 53.907 53.424 0.483 RESID 31 (L): H 9.223 9.223 8.149 1.074 RESID 32 (T): N 117.055 117.055 120.722 -3.667 RESID 32 (T): C 173.844 173.844 174.605 -0.761 RESID 32 (T): CA 63.247 63.247 61.769 1.478 RESID 32 (T): H 8.360 8.360 8.508 -0.147 RESID 33 (L): N 128.815 128.815 125.138 3.677 RESID 33 (L): C 174.718 174.718 175.768 -1.050 RESID 33 (L): CA 54.870 54.870 55.255 -0.385 RESID 33 (L): H 8.937 8.937 8.725 0.212 RESID 34 (L): N 126.230 126.230 124.885 1.345 RESID 34 (L): C 177.689 177.689 176.670 1.019 RESID 34 (L): CA 55.218 55.218 54.447 0.771 RESID 34 (L): H 8.929 8.929 8.324 0.605 RESID 35 (N): N 113.879 113.879 116.576 -2.697 RESID 35 (N): C 174.565 174.565 173.003 1.562 RESID 35 (N): CA 54.576 54.576 53.374 1.202 RESID 35 (N): H 7.489 7.489 7.575 -0.086 RESID 36 (S): N 123.684 123.684 118.517 5.167 RESID 36 (S): C 173.503 173.503 173.954 -0.451 RESID 36 (S): CA 56.904 56.904 57.526 -0.622 RESID 36 (S): H 9.086 9.086 8.359 0.727 RESID 37 (T): N 115.012 115.012 117.718 -2.706 RESID 37 (T): C 175.417 175.417 175.214 0.203 RESID 37 (T): CA 65.521 65.521 62.449 3.072 RESID 37 (T): H 8.071 8.071 8.404 -0.333 RESID 38 (N): N 122.517 122.517 120.272 2.245 RESID 38 (N): C 174.696 174.696 174.567 0.129 RESID 38 (N): CA 53.479 53.479 52.460 1.019 RESID 38 (N): H 8.595 8.595 8.170 0.425 RESID 39 (K): N 120.851 120.851 120.112 0.739 RESID 39 (K): C 176.444 176.444 177.066 -0.622 RESID 39 (K): CA 58.403 58.403 58.434 -0.031 RESID 39 (K): H 8.416 8.416 8.493 -0.077 RESID 40 (D): N 114.427 114.427 118.983 -4.556 RESID 40 (D): C 176.960 176.960 175.835 1.125 RESID 40 (D): CA 55.352 55.352 55.387 -0.035 RESID 40 (D): H 8.085 8.085 8.551 -0.466 RESID 41 (W): N 122.708 122.708 121.229 1.479 RESID 41 (W): C 174.303 174.303 175.093 -0.790 RESID 41 (W): CA 56.208 56.208 57.085 -0.877 RESID 41 (W): H 8.096 8.096 7.965 0.131 RESID 42 (W): N 124.707 124.707 125.238 -0.531 RESID 42 (W): C 174.303 174.303 174.894 -0.591 RESID 42 (W): CA 53.987 53.987 56.850 -2.863 RESID 42 (W): H 9.245 9.245 9.087 0.158 RESID 43 (K): N 124.005 124.005 123.235 0.770 RESID 43 (K): C 175.482 175.482 175.520 -0.038 RESID 43 (K): CA 55.379 55.379 55.519 -0.140 RESID 43 (K): H 8.783 8.783 8.160 0.623 RESID 44 (V): N 122.139 122.139 119.773 2.366 RESID 44 (V): C 173.472 173.472 173.929 -0.457 RESID 44 (V): CA 59.072 59.072 59.181 -0.109 RESID 44 (V): H 9.287 9.287 8.299 0.988 RESID 45 (E): N 118.524 118.524 121.602 -3.078 RESID 45 (E): C 174.827 174.827 175.778 -0.951 RESID 45 (E): CA 54.174 54.174 54.688 -0.513 RESID 45 (E): H 8.566 8.566 7.951 0.615 RESID 46 (V): N 124.904 124.904 127.085 -2.181 RESID 46 (V): C 174.608 174.608 175.719 -1.111 RESID 46 (V): CA 60.651 60.651 60.577 0.074 RESID 46 (V): H 8.774 8.774 8.939 -0.165 RESID 47 (N): N 126.530 126.530 127.905 -1.375 RESID 47 (N): C 174.259 174.259 174.683 -0.424 RESID 47 (N): CA 55.245 55.245 53.744 1.501 RESID 47 (N): H 9.356 9.356 8.922 0.434 RESID 48 (D): N 112.420 112.420 113.351 -0.931 RESID 48 (D): C 174.521 174.521 175.219 -0.698 RESID 48 (D): CA 54.683 54.683 55.095 -0.412 RESID 48 (D): H 8.628 8.628 8.592 0.036 RESID 49 (R): N 120.379 120.379 118.716 1.663 RESID 49 (R): C 174.477 174.477 174.497 -0.020 RESID 49 (R): CA 55.298 55.298 55.240 0.058 RESID 49 (R): H 8.069 8.069 7.674 0.395 RESID 50 (Q): N 118.647 118.647 121.993 -3.346 RESID 50 (Q): C 175.963 175.963 175.407 0.556 RESID 50 (Q): CA 53.425 53.425 54.387 -0.962 RESID 50 (Q): H 8.432 8.432 8.585 -0.153 RESID 51 (G): N 107.028 107.028 108.362 -1.334 RESID 51 (G): C 170.479 170.479 171.735 -1.256 RESID 51 (G): CA 45.638 45.638 45.617 0.021 RESID 51 (G): H 8.534 8.534 8.195 0.339 RESID 52 (F): N 119.030 119.030 121.716 -2.686 RESID 52 (F): C 175.635 175.635 174.323 1.312 RESID 52 (F): CA 58.724 58.724 55.944 2.780 RESID 52 (F): H 9.098 9.098 7.979 1.119 RESID 53 (V): N 110.897 110.897 122.880 -11.983 RESID 53 (V): CA 58.108 58.108 56.863 1.245 RESID 53 (V): H 8.942 8.942 7.954 0.988 RESID 55 (A): N 129.055 129.055 129.059 -0.004 RESID 55 (A): C 178.565 178.565 178.597 -0.032 RESID 55 (A): CA 54.629 54.629 54.829 -0.200 RESID 55 (A): H 7.355 7.355 7.925 -0.570 RESID 56 (A): N 113.282 113.282 119.354 -6.072 RESID 56 (A): C 178.214 178.214 177.819 0.395 RESID 56 (A): CA 52.943 52.943 53.629 -0.686 RESID 56 (A): H 7.750 7.750 8.313 -0.563 RESID 57 (Y): N 116.083 116.083 116.539 -0.456 RESID 57 (Y): C 174.565 174.565 174.188 0.377 RESID 57 (Y): CA 56.422 56.422 57.420 -0.998 RESID 57 (Y): H 7.611 7.611 7.861 -0.250 RESID 58 (V): N 110.965 110.965 112.592 -1.627 RESID 58 (V): C 173.647 173.647 173.922 -0.275 RESID 58 (V): CA 58.242 58.242 58.905 -0.663 RESID 58 (V): H 7.301 7.301 7.255 0.046 RESID 59 (K): N 118.586 118.586 120.843 -2.257 RESID 59 (K): C 176.160 176.160 175.104 1.056 RESID 59 (K): CA 54.041 54.041 55.416 -1.375 RESID 59 (K): H 8.515 8.515 8.155 0.360 RESID 60 (K): N 125.734 125.734 123.525 2.209 RESID 60 (K): C 176.793 176.793 176.856 -0.063 RESID 60 (K): CA 58.617 58.617 55.607 3.010 RESID 60 (K): H 9.135 9.135 8.534 0.601 RESID 61 (L): N 125.061 125.061 122.718 2.343 RESID 61 (L): C 174.106 174.106 175.853 -1.747 RESID 61 (L): CA 54.977 54.977 55.780 -0.803 RESID 61 (L): H 8.384 8.384 8.640 -0.256 N HA C CA CB H RESID 3 (E): 2.250 ----- 0.633 1.036 ----- 0.329 RESID 4 (T): 1.252 ----- 1.346 1.196 ----- -0.097 RESID 5 (G): -0.833 ----- 1.078 -0.119 ----- 0.593 RESID 6 (K): -5.662 ----- -0.493 -1.539 ----- -0.323 RESID 7 (E): 2.497 ----- -0.877 -2.426 ----- -0.333 RESID 8 (L): 5.153 ----- 2.774 -0.762 ----- 0.959 RESID 9 (V): -8.504 ----- ----- -2.256 ----- 0.876 RESID 10 (L): -5.287 ----- 1.927 -0.754 ----- 0.205 RESID 11 (A): 0.999 ----- 1.583 1.285 ----- 0.696 RESID 12 (L): 1.737 ----- -0.234 -0.306 ----- 0.725 RESID 13 (Y): -4.356 ----- 0.300 -2.309 ----- -0.564 RESID 14 (D): -5.211 ----- 1.773 -0.303 ----- 0.044 RESID 15 (Y): 1.601 ----- -1.762 3.258 ----- 0.107 RESID 16 (Q): 8.286 ----- 2.363 -1.601 ----- -0.708 RESID 17 (E): -3.428 ----- -0.137 -0.116 ----- -0.855 RESID 18 (K): -4.112 ----- 1.154 -1.390 ----- 0.231 RESID 19 (S): 2.733 ----- ----- 0.968 ----- 0.029 RESID 21 (R): -2.091 ----- 0.122 -0.827 ----- -0.521 RESID 22 (E): 2.189 ----- -2.185 -1.909 ----- -0.044 RESID 23 (V): -3.748 ----- -2.599 -0.795 ----- -1.176 RESID 24 (T): -0.868 ----- 1.260 0.102 ----- -1.063 RESID 25 (M): -5.025 ----- -0.275 -0.387 ----- 0.744 RESID 26 (K): 2.049 ----- -0.226 -1.501 ----- 0.067 RESID 27 (K): -3.814 ----- 0.294 0.015 ----- -0.051 RESID 28 (G): -0.131 ----- -0.476 0.280 ----- 0.229 RESID 29 (D): -0.892 ----- -1.391 1.394 ----- 0.192 RESID 30 (I): 6.166 ----- 1.202 0.480 ----- 0.047 RESID 31 (L): -1.630 ----- -0.639 0.483 ----- 1.074 RESID 32 (T): -3.667 ----- -0.761 1.478 ----- -0.147 RESID 33 (L): 3.677 ----- -1.050 -0.385 ----- 0.212 RESID 34 (L): 1.345 ----- 1.019 0.771 ----- 0.605 RESID 35 (N): -2.697 ----- 1.562 1.202 ----- -0.086 RESID 36 (S): 5.167 ----- -0.451 -0.622 ----- 0.727 RESID 37 (T): -2.706 ----- 0.203 3.072 ----- -0.333 RESID 38 (N): 2.245 ----- 0.129 1.019 ----- 0.425 RESID 39 (K): 0.739 ----- -0.622 -0.031 ----- -0.077 RESID 40 (D): -4.556 ----- 1.125 -0.035 ----- -0.466 RESID 41 (W): 1.479 ----- -0.790 -0.877 ----- 0.131 RESID 42 (W): -0.531 ----- -0.591 -2.863 ----- 0.158 RESID 43 (K): 0.770 ----- -0.038 -0.140 ----- 0.623 RESID 44 (V): 2.366 ----- -0.457 -0.109 ----- 0.988 RESID 45 (E): -3.078 ----- -0.951 -0.513 ----- 0.615 RESID 46 (V): -2.181 ----- -1.111 0.074 ----- -0.165 RESID 47 (N): -1.375 ----- -0.424 1.501 ----- 0.434 RESID 48 (D): -0.931 ----- -0.698 -0.412 ----- 0.036 RESID 49 (R): 1.663 ----- -0.020 0.058 ----- 0.395 RESID 50 (Q): -3.346 ----- 0.556 -0.962 ----- -0.153 RESID 51 (G): -1.334 ----- -1.256 0.021 ----- 0.339 RESID 52 (F): -2.686 ----- 1.312 2.780 ----- 1.119 RESID 53 (V): -11.983 ----- ----- 1.245 ----- 0.988 RESID 55 (A): -0.004 ----- -0.032 -0.200 ----- -0.570 RESID 56 (A): -6.072 ----- 0.395 -0.686 ----- -0.563 RESID 57 (Y): -0.456 ----- 0.377 -0.998 ----- -0.250 RESID 58 (V): -1.627 ----- -0.275 -0.663 ----- 0.046 RESID 59 (K): -2.257 ----- 1.056 -1.375 ----- 0.360 RESID 60 (K): 2.209 ----- -0.063 3.010 ----- 0.601 RESID 61 (L): 2.343 ----- -1.747 -0.803 ----- -0.256 DATA CS_STAT_INFO N RMS: 3.699 ppm Count: 58 Average Difference: 0.740 +/- 3.656 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.116 ppm Count: 55 Average Difference: -0.062 +/- 1.124 ppm DATA CS_STAT_INFO CA RMS: 1.321 ppm Count: 58 Average Difference: 0.085 +/- 1.330 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 58 Average Difference: -0.128 +/- 0.530 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.220 123.220 121.793 1.427 RESID 2 (D): C 175.703 175.703 175.098 0.605 RESID 2 (D): CA 54.041 54.041 54.091 -0.050 RESID 2 (D): H 8.738 8.738 8.497 0.241 RESID 3 (E): N 121.895 121.895 122.726 -0.831 RESID 3 (E): C 176.480 176.480 175.193 1.287 RESID 3 (E): CA 56.128 56.128 56.917 -0.789 RESID 3 (E): H 8.570 8.570 8.489 0.081 RESID 4 (T): N 114.607 114.607 121.181 -6.574 RESID 4 (T): C 175.417 175.417 174.677 0.740 RESID 4 (T): CA 62.685 62.685 64.490 -1.806 RESID 4 (T): H 8.176 8.176 8.698 -0.522 RESID 5 (G): N 111.430 111.430 114.594 -3.164 RESID 5 (G): C 173.777 173.777 172.910 0.867 RESID 5 (G): CA 45.560 45.560 44.926 0.634 RESID 5 (G): H 8.344 8.344 7.992 0.352 RESID 6 (K): N 119.850 119.850 123.073 -3.223 RESID 6 (K): C 176.049 176.049 176.039 0.010 RESID 6 (K): CA 55.914 55.914 55.631 0.283 RESID 6 (K): H 7.903 7.903 7.899 0.004 RESID 7 (E): N 123.025 123.025 120.808 2.217 RESID 7 (E): C 174.172 174.172 174.144 0.028 RESID 7 (E): CA 55.459 55.459 57.294 -1.835 RESID 7 (E): H 8.562 8.562 8.776 -0.214 RESID 8 (L): N 123.147 123.147 115.878 7.269 RESID 8 (L): C 177.495 177.495 174.859 2.636 RESID 8 (L): CA 53.425 53.425 53.361 0.064 RESID 8 (L): H 8.292 8.292 7.382 0.910 RESID 9 (V): N 111.799 111.799 116.598 -4.799 RESID 9 (V): CA 57.894 57.894 59.680 -1.786 RESID 9 (V): H 9.051 9.051 8.197 0.854 RESID 10 (L): N 123.127 123.127 125.709 -2.582 RESID 10 (L): C 176.729 176.729 174.955 1.774 RESID 10 (L): CA 52.489 52.489 52.361 0.128 RESID 10 (L): H 8.864 8.864 8.221 0.643 RESID 11 (A): N 126.907 126.907 124.324 2.583 RESID 11 (A): C 178.406 178.406 177.367 1.039 RESID 11 (A): CA 52.515 52.515 51.829 0.686 RESID 11 (A): H 8.988 8.988 8.648 0.340 RESID 12 (L): N 127.694 127.694 126.206 1.488 RESID 12 (L): C 175.046 175.046 175.545 -0.499 RESID 12 (L): CA 55.727 55.727 56.360 -0.633 RESID 12 (L): H 9.136 9.136 8.016 1.120 RESID 13 (Y): N 111.415 111.415 116.087 -4.672 RESID 13 (Y): C 173.844 173.844 173.215 0.629 RESID 13 (Y): CA 54.656 54.656 56.702 -2.046 RESID 13 (Y): H 6.979 6.979 7.560 -0.581 RESID 14 (D): N 117.591 117.591 125.689 -8.098 RESID 14 (D): C 176.140 176.140 174.200 1.940 RESID 14 (D): CA 54.522 54.522 55.434 -0.913 RESID 14 (D): H 8.260 8.260 7.900 0.360 RESID 15 (Y): N 119.917 119.917 122.583 -2.666 RESID 15 (Y): C 172.859 172.859 174.011 -1.152 RESID 15 (Y): CA 59.661 59.661 56.836 2.825 RESID 15 (Y): H 8.580 8.580 8.863 -0.283 RESID 16 (Q): N 127.024 127.024 116.165 10.859 RESID 16 (Q): C 176.377 176.377 174.322 2.055 RESID 16 (Q): CA 53.666 53.666 54.171 -0.505 RESID 16 (Q): H 7.450 7.450 8.205 -0.755 RESID 17 (E): N 122.837 122.837 122.821 0.016 RESID 17 (E): C 176.140 176.140 176.035 0.105 RESID 17 (E): CA 56.075 56.075 56.379 -0.304 RESID 17 (E): H 7.899 7.899 8.872 -0.973 RESID 18 (K): N 120.622 120.622 123.065 -2.443 RESID 18 (K): C 176.267 176.267 175.637 0.630 RESID 18 (K): CA 55.245 55.245 56.011 -0.766 RESID 18 (K): H 8.649 8.649 8.180 0.469 RESID 19 (S): N 115.184 115.184 113.714 1.470 RESID 19 (S): CA 56.824 56.824 56.525 0.299 RESID 19 (S): H 7.552 7.552 7.572 -0.020 RESID 21 (R): N 113.440 113.440 116.845 -3.405 RESID 21 (R): C 176.638 176.638 176.075 0.563 RESID 21 (R): CA 56.208 56.208 56.553 -0.345 RESID 21 (R): H 7.596 7.596 8.014 -0.418 RESID 22 (E): N 121.392 121.392 118.144 3.248 RESID 22 (E): C 174.500 174.500 175.917 -1.417 RESID 22 (E): CA 55.352 55.352 57.321 -1.969 RESID 22 (E): H 7.746 7.746 7.890 -0.144 RESID 23 (V): N 114.115 114.115 111.980 2.135 RESID 23 (V): C 172.337 172.337 174.304 -1.967 RESID 23 (V): CA 59.875 59.875 59.401 0.474 RESID 23 (V): H 7.318 7.318 8.198 -0.880 RESID 24 (T): N 118.996 118.996 119.373 -0.377 RESID 24 (T): C 174.451 174.451 173.951 0.500 RESID 24 (T): CA 61.641 61.641 62.019 -0.378 RESID 24 (T): H 7.324 7.324 8.290 -0.966 RESID 25 (M): N 121.901 121.901 122.328 -0.427 RESID 25 (M): C 173.931 173.931 173.805 0.126 RESID 25 (M): CA 54.389 54.389 54.246 0.143 RESID 25 (M): H 9.432 9.432 8.362 1.070 RESID 26 (K): N 124.169 124.169 120.871 3.298 RESID 26 (K): C 175.002 175.002 176.170 -1.168 RESID 26 (K): CA 53.666 53.666 54.179 -0.513 RESID 26 (K): H 8.634 8.634 8.571 0.063 RESID 27 (K): N 122.603 122.603 125.213 -2.610 RESID 27 (K): C 177.318 177.318 177.319 -0.001 RESID 27 (K): CA 58.644 58.644 58.564 0.080 RESID 27 (K): H 8.919 8.919 8.905 0.014 RESID 28 (G): N 115.585 115.585 114.469 1.116 RESID 28 (G): C 174.193 174.193 174.551 -0.358 RESID 28 (G): CA 44.888 44.888 44.903 -0.014 RESID 28 (G): H 8.732 8.732 8.633 0.099 RESID 29 (D): N 121.770 121.770 122.527 -0.757 RESID 29 (D): C 174.281 174.281 175.608 -1.327 RESID 29 (D): CA 55.486 55.486 54.376 1.110 RESID 29 (D): H 8.388 8.388 7.971 0.417 RESID 30 (I): N 120.469 120.469 117.513 2.956 RESID 30 (I): C 176.356 176.356 174.993 1.363 RESID 30 (I): CA 60.249 60.249 59.763 0.486 RESID 30 (I): H 8.033 8.033 8.087 -0.054 RESID 31 (L): N 127.129 127.129 126.643 0.486 RESID 31 (L): C 175.745 175.745 176.361 -0.616 RESID 31 (L): CA 53.907 53.907 53.248 0.659 RESID 31 (L): H 9.223 9.223 8.982 0.241 RESID 32 (T): N 117.055 117.055 113.855 3.200 RESID 32 (T): C 173.844 173.844 173.565 0.279 RESID 32 (T): CA 63.247 63.247 60.934 2.313 RESID 32 (T): H 8.360 8.360 8.645 -0.285 RESID 33 (L): N 128.815 128.815 125.085 3.730 RESID 33 (L): C 174.718 174.718 175.753 -1.035 RESID 33 (L): CA 54.870 54.870 54.690 0.180 RESID 33 (L): H 8.937 8.937 8.646 0.291 RESID 34 (L): N 126.230 126.230 128.504 -2.274 RESID 34 (L): C 177.689 177.689 176.615 1.074 RESID 34 (L): CA 55.218 55.218 55.535 -0.317 RESID 34 (L): H 8.929 8.929 8.854 0.075 RESID 35 (N): N 113.879 113.879 114.524 -0.645 RESID 35 (N): C 174.565 174.565 173.121 1.444 RESID 35 (N): CA 54.576 54.576 53.298 1.278 RESID 35 (N): H 7.489 7.489 7.650 -0.161 RESID 36 (S): N 123.684 123.684 119.665 4.019 RESID 36 (S): C 173.503 173.503 174.338 -0.835 RESID 36 (S): CA 56.904 56.904 58.031 -1.127 RESID 36 (S): H 9.086 9.086 8.766 0.320 RESID 37 (T): N 115.012 115.012 121.426 -6.414 RESID 37 (T): C 175.417 175.417 174.767 0.650 RESID 37 (T): CA 65.521 65.521 64.562 0.959 RESID 37 (T): H 8.071 8.071 8.839 -0.768 RESID 38 (N): N 122.517 122.517 117.080 5.437 RESID 38 (N): C 174.696 174.696 174.827 -0.131 RESID 38 (N): CA 53.479 53.479 52.443 1.036 RESID 38 (N): H 8.595 8.595 7.952 0.643 RESID 39 (K): N 120.851 120.851 120.188 0.663 RESID 39 (K): C 176.444 176.444 176.393 0.051 RESID 39 (K): CA 58.403 58.403 58.680 -0.277 RESID 39 (K): H 8.416 8.416 8.642 -0.226 RESID 40 (D): N 114.427 114.427 117.014 -2.587 RESID 40 (D): C 176.960 176.960 174.531 2.429 RESID 40 (D): CA 55.352 55.352 54.607 0.745 RESID 40 (D): H 8.085 8.085 8.155 -0.070 RESID 41 (W): N 122.708 122.708 120.917 1.791 RESID 41 (W): C 174.303 174.303 174.267 0.036 RESID 41 (W): CA 56.208 56.208 56.145 0.063 RESID 41 (W): H 8.096 8.096 7.688 0.408 RESID 42 (W): N 124.707 124.707 123.997 0.710 RESID 42 (W): C 174.303 174.303 174.149 0.154 RESID 42 (W): CA 53.987 53.987 54.906 -0.918 RESID 42 (W): H 9.245 9.245 7.786 1.459 RESID 43 (K): N 124.005 124.005 122.209 1.796 RESID 43 (K): C 175.482 175.482 175.334 0.148 RESID 43 (K): CA 55.379 55.379 55.582 -0.203 RESID 43 (K): H 8.783 8.783 8.273 0.510 RESID 44 (V): N 122.139 122.139 119.486 2.653 RESID 44 (V): C 173.472 173.472 174.268 -0.796 RESID 44 (V): CA 59.072 59.072 58.235 0.837 RESID 44 (V): H 9.287 9.287 8.368 0.919 RESID 45 (E): N 118.524 118.524 120.146 -1.622 RESID 45 (E): C 174.827 174.827 175.504 -0.677 RESID 45 (E): CA 54.174 54.174 54.687 -0.513 RESID 45 (E): H 8.566 8.566 7.995 0.571 RESID 46 (V): N 124.904 124.904 123.573 1.331 RESID 46 (V): C 174.608 174.608 175.232 -0.624 RESID 46 (V): CA 60.651 60.651 60.203 0.448 RESID 46 (V): H 8.774 8.774 7.830 0.944 RESID 47 (N): N 126.530 126.530 124.983 1.547 RESID 47 (N): C 174.259 174.259 175.019 -0.760 RESID 47 (N): CA 55.245 55.245 54.206 1.038 RESID 47 (N): H 9.356 9.356 9.063 0.293 RESID 48 (D): N 112.420 112.420 115.597 -3.177 RESID 48 (D): C 174.521 174.521 175.136 -0.615 RESID 48 (D): CA 54.683 54.683 55.713 -1.030 RESID 48 (D): H 8.628 8.628 8.379 0.249 RESID 49 (R): N 120.379 120.379 118.342 2.037 RESID 49 (R): C 174.477 174.477 174.295 0.182 RESID 49 (R): CA 55.298 55.298 55.310 -0.012 RESID 49 (R): H 8.069 8.069 7.656 0.413 RESID 50 (Q): N 118.647 118.647 120.739 -2.092 RESID 50 (Q): C 175.963 175.963 174.350 1.613 RESID 50 (Q): CA 53.425 53.425 54.236 -0.811 RESID 50 (Q): H 8.432 8.432 8.495 -0.063 RESID 51 (G): N 107.028 107.028 108.509 -1.481 RESID 51 (G): C 170.479 170.479 172.792 -2.313 RESID 51 (G): CA 45.638 45.638 45.650 -0.012 RESID 51 (G): H 8.534 8.534 8.416 0.118 RESID 52 (F): N 119.030 119.030 119.492 -0.462 RESID 52 (F): C 175.635 175.635 173.725 1.910 RESID 52 (F): CA 58.724 58.724 56.674 2.050 RESID 52 (F): H 9.098 9.098 7.633 1.465 RESID 53 (V): N 110.897 110.897 123.698 -12.801 RESID 53 (V): CA 58.108 58.108 59.214 -1.106 RESID 53 (V): H 8.942 8.942 8.505 0.437 RESID 55 (A): N 129.055 129.055 121.777 7.278 RESID 55 (A): C 178.565 178.565 179.357 -0.792 RESID 55 (A): CA 54.629 54.629 54.753 -0.124 RESID 55 (A): H 7.355 7.355 8.076 -0.721 RESID 56 (A): N 113.282 113.282 119.519 -6.237 RESID 56 (A): C 178.214 178.214 178.269 -0.055 RESID 56 (A): CA 52.943 52.943 53.989 -1.046 RESID 56 (A): H 7.750 7.750 7.882 -0.132 RESID 57 (Y): N 116.083 116.083 116.173 -0.090 RESID 57 (Y): C 174.565 174.565 175.590 -1.025 RESID 57 (Y): CA 56.422 56.422 59.928 -3.506 RESID 57 (Y): H 7.611 7.611 7.681 -0.070 RESID 58 (V): N 110.965 110.965 110.209 0.756 RESID 58 (V): C 173.647 173.647 173.998 -0.351 RESID 58 (V): CA 58.242 58.242 59.895 -1.653 RESID 58 (V): H 7.301 7.301 7.851 -0.550 RESID 59 (K): N 118.586 118.586 119.478 -0.892 RESID 59 (K): C 176.160 176.160 174.900 1.260 RESID 59 (K): CA 54.041 54.041 54.903 -0.862 RESID 59 (K): H 8.515 8.515 8.183 0.332 RESID 60 (K): N 125.734 125.734 122.178 3.556 RESID 60 (K): C 176.793 176.793 176.259 0.534 RESID 60 (K): CA 58.617 58.617 57.013 1.605 RESID 60 (K): H 9.135 9.135 8.539 0.596 RESID 61 (L): N 125.061 125.061 122.833 2.228 RESID 61 (L): C 174.106 174.106 175.966 -1.860 RESID 61 (L): CA 54.977 54.977 53.848 1.129 RESID 61 (L): H 8.384 8.384 8.570 -0.186 N HA C CA CB H RESID 3 (E): -0.831 ----- 1.287 -0.789 ----- 0.081 RESID 4 (T): -6.574 ----- 0.740 -1.806 ----- -0.522 RESID 5 (G): -3.164 ----- 0.867 0.634 ----- 0.352 RESID 6 (K): -3.223 ----- 0.010 0.283 ----- 0.004 RESID 7 (E): 2.217 ----- 0.028 -1.835 ----- -0.214 RESID 8 (L): 7.269 ----- 2.636 0.064 ----- 0.910 RESID 9 (V): -4.799 ----- ----- -1.786 ----- 0.854 RESID 10 (L): -2.582 ----- 1.774 0.128 ----- 0.643 RESID 11 (A): 2.583 ----- 1.039 0.686 ----- 0.340 RESID 12 (L): 1.488 ----- -0.499 -0.633 ----- 1.120 RESID 13 (Y): -4.672 ----- 0.629 -2.046 ----- -0.581 RESID 14 (D): -8.098 ----- 1.940 -0.913 ----- 0.360 RESID 15 (Y): -2.666 ----- -1.152 2.825 ----- -0.283 RESID 16 (Q): 10.859 ----- 2.055 -0.505 ----- -0.755 RESID 17 (E): 0.016 ----- 0.105 -0.304 ----- -0.973 RESID 18 (K): -2.443 ----- 0.630 -0.766 ----- 0.469 RESID 19 (S): 1.470 ----- ----- 0.299 ----- -0.020 RESID 21 (R): -3.405 ----- 0.563 -0.345 ----- -0.418 RESID 22 (E): 3.248 ----- -1.417 -1.969 ----- -0.144 RESID 23 (V): 2.135 ----- -1.967 0.474 ----- -0.880 RESID 24 (T): -0.377 ----- 0.500 -0.378 ----- -0.966 RESID 25 (M): -0.427 ----- 0.126 0.143 ----- 1.070 RESID 26 (K): 3.298 ----- -1.168 -0.513 ----- 0.063 RESID 27 (K): -2.610 ----- -0.001 0.080 ----- 0.014 RESID 28 (G): 1.116 ----- -0.358 -0.014 ----- 0.099 RESID 29 (D): -0.757 ----- -1.327 1.110 ----- 0.417 RESID 30 (I): 2.956 ----- 1.363 0.486 ----- -0.054 RESID 31 (L): 0.486 ----- -0.616 0.659 ----- 0.241 RESID 32 (T): 3.200 ----- 0.279 2.313 ----- -0.285 RESID 33 (L): 3.730 ----- -1.035 0.180 ----- 0.291 RESID 34 (L): -2.274 ----- 1.074 -0.317 ----- 0.075 RESID 35 (N): -0.645 ----- 1.444 1.278 ----- -0.161 RESID 36 (S): 4.019 ----- -0.835 -1.127 ----- 0.320 RESID 37 (T): -6.414 ----- 0.650 0.959 ----- -0.768 RESID 38 (N): 5.437 ----- -0.131 1.036 ----- 0.643 RESID 39 (K): 0.663 ----- 0.051 -0.277 ----- -0.226 RESID 40 (D): -2.587 ----- 2.429 0.745 ----- -0.070 RESID 41 (W): 1.791 ----- 0.036 0.063 ----- 0.408 RESID 42 (W): 0.710 ----- 0.154 -0.918 ----- 1.459 RESID 43 (K): 1.796 ----- 0.148 -0.203 ----- 0.510 RESID 44 (V): 2.653 ----- -0.796 0.837 ----- 0.919 RESID 45 (E): -1.622 ----- -0.677 -0.513 ----- 0.571 RESID 46 (V): 1.331 ----- -0.624 0.448 ----- 0.944 RESID 47 (N): 1.547 ----- -0.760 1.038 ----- 0.293 RESID 48 (D): -3.177 ----- -0.615 -1.030 ----- 0.249 RESID 49 (R): 2.037 ----- 0.182 -0.012 ----- 0.413 RESID 50 (Q): -2.092 ----- 1.613 -0.811 ----- -0.063 RESID 51 (G): -1.481 ----- -2.313 -0.012 ----- 0.118 RESID 52 (F): -0.462 ----- 1.910 2.050 ----- 1.465 RESID 53 (V): -12.801 ----- ----- -1.106 ----- 0.437 RESID 55 (A): 7.278 ----- -0.792 -0.124 ----- -0.721 RESID 56 (A): -6.237 ----- -0.055 -1.046 ----- -0.132 RESID 57 (Y): -0.090 ----- -1.025 -3.506 ----- -0.070 RESID 58 (V): 0.756 ----- -0.351 -1.653 ----- -0.550 RESID 59 (K): -0.892 ----- 1.260 -0.862 ----- 0.332 RESID 60 (K): 3.556 ----- 0.534 1.605 ----- 0.596 RESID 61 (L): 2.228 ----- -1.860 1.129 ----- -0.186 DATA CS_STAT_INFO N RMS: 3.893 ppm Count: 58 Average Difference: 0.071 +/- 3.926 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.124 ppm Count: 55 Average Difference: -0.151 +/- 1.124 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 58 Average Difference: 0.114 +/- 1.137 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 58 Average Difference: -0.143 +/- 0.566 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.220 123.220 119.296 3.924 RESID 2 (D): C 175.703 175.703 174.993 0.710 RESID 2 (D): CA 54.041 54.041 53.748 0.293 RESID 2 (D): H 8.738 8.738 8.199 0.539 RESID 3 (E): N 121.895 121.895 120.539 1.356 RESID 3 (E): C 176.480 176.480 175.313 1.167 RESID 3 (E): CA 56.128 56.128 56.606 -0.478 RESID 3 (E): H 8.570 8.570 8.658 -0.088 RESID 4 (T): N 114.607 114.607 113.939 0.668 RESID 4 (T): C 175.417 175.417 173.536 1.881 RESID 4 (T): CA 62.685 62.685 62.288 0.397 RESID 4 (T): H 8.176 8.176 7.945 0.231 RESID 5 (G): N 111.430 111.430 111.455 -0.025 RESID 5 (G): C 173.777 173.777 172.777 1.000 RESID 5 (G): CA 45.560 45.560 45.461 0.100 RESID 5 (G): H 8.344 8.344 8.375 -0.031 RESID 6 (K): N 119.850 119.850 122.110 -2.260 RESID 6 (K): C 176.049 176.049 176.455 -0.406 RESID 6 (K): CA 55.914 55.914 55.491 0.423 RESID 6 (K): H 7.903 7.903 7.923 -0.020 RESID 7 (E): N 123.025 123.025 117.485 5.540 RESID 7 (E): C 174.172 174.172 174.541 -0.369 RESID 7 (E): CA 55.459 55.459 57.600 -2.141 RESID 7 (E): H 8.562 8.562 8.744 -0.182 RESID 8 (L): N 123.147 123.147 115.349 7.798 RESID 8 (L): C 177.495 177.495 175.259 2.236 RESID 8 (L): CA 53.425 53.425 53.603 -0.178 RESID 8 (L): H 8.292 8.292 7.374 0.918 RESID 9 (V): N 111.799 111.799 113.990 -2.191 RESID 9 (V): CA 57.894 57.894 60.099 -2.205 RESID 9 (V): H 9.051 9.051 8.182 0.869 RESID 10 (L): N 123.127 123.127 121.594 1.533 RESID 10 (L): C 176.729 176.729 175.508 1.221 RESID 10 (L): CA 52.489 52.489 52.478 0.011 RESID 10 (L): H 8.864 8.864 8.674 0.190 RESID 11 (A): N 126.907 126.907 124.290 2.617 RESID 11 (A): C 178.406 178.406 177.654 0.752 RESID 11 (A): CA 52.515 52.515 52.035 0.480 RESID 11 (A): H 8.988 8.988 9.028 -0.040 RESID 12 (L): N 127.694 127.694 125.912 1.782 RESID 12 (L): C 175.046 175.046 176.539 -1.493 RESID 12 (L): CA 55.727 55.727 55.815 -0.087 RESID 12 (L): H 9.136 9.136 8.155 0.981 RESID 13 (Y): N 111.415 111.415 118.283 -6.868 RESID 13 (Y): C 173.844 173.844 174.091 -0.247 RESID 13 (Y): CA 54.656 54.656 56.841 -2.185 RESID 13 (Y): H 6.979 6.979 7.664 -0.685 RESID 14 (D): N 117.591 117.591 124.509 -6.918 RESID 14 (D): C 176.140 176.140 174.176 1.964 RESID 14 (D): CA 54.522 54.522 54.888 -0.366 RESID 14 (D): H 8.260 8.260 8.095 0.165 RESID 15 (Y): N 119.917 119.917 123.543 -3.626 RESID 15 (Y): C 172.859 172.859 174.144 -1.285 RESID 15 (Y): CA 59.661 59.661 57.226 2.435 RESID 15 (Y): H 8.580 8.580 8.599 -0.019 RESID 16 (Q): N 127.024 127.024 121.459 5.565 RESID 16 (Q): C 176.377 176.377 174.219 2.158 RESID 16 (Q): CA 53.666 53.666 54.890 -1.224 RESID 16 (Q): H 7.450 7.450 8.219 -0.769 RESID 17 (E): N 122.837 122.837 120.771 2.066 RESID 17 (E): C 176.140 176.140 175.842 0.298 RESID 17 (E): CA 56.075 56.075 57.147 -1.072 RESID 17 (E): H 7.899 7.899 8.773 -0.874 RESID 18 (K): N 120.622 120.622 119.033 1.589 RESID 18 (K): C 176.267 176.267 174.951 1.316 RESID 18 (K): CA 55.245 55.245 56.953 -1.708 RESID 18 (K): H 8.649 8.649 8.286 0.363 RESID 19 (S): N 115.184 115.184 112.590 2.594 RESID 19 (S): CA 56.824 56.824 55.095 1.729 RESID 19 (S): H 7.552 7.552 7.655 -0.103 RESID 21 (R): N 113.440 113.440 117.551 -4.111 RESID 21 (R): C 176.638 176.638 177.036 -0.398 RESID 21 (R): CA 56.208 56.208 57.615 -1.407 RESID 21 (R): H 7.596 7.596 8.276 -0.680 RESID 22 (E): N 121.392 121.392 115.444 5.948 RESID 22 (E): C 174.500 174.500 173.840 0.660 RESID 22 (E): CA 55.352 55.352 54.477 0.875 RESID 22 (E): H 7.746 7.746 7.887 -0.141 RESID 23 (V): N 114.115 114.115 117.526 -3.411 RESID 23 (V): C 172.337 172.337 174.816 -2.479 RESID 23 (V): CA 59.875 59.875 60.998 -1.123 RESID 23 (V): H 7.318 7.318 8.134 -0.816 RESID 24 (T): N 118.996 118.996 118.955 0.041 RESID 24 (T): C 174.451 174.451 173.663 0.788 RESID 24 (T): CA 61.641 61.641 61.695 -0.054 RESID 24 (T): H 7.324 7.324 8.287 -0.963 RESID 25 (M): N 121.901 121.901 127.208 -5.307 RESID 25 (M): C 173.931 173.931 173.995 -0.064 RESID 25 (M): CA 54.389 54.389 53.731 0.658 RESID 25 (M): H 9.432 9.432 8.464 0.968 RESID 26 (K): N 124.169 124.169 121.994 2.175 RESID 26 (K): C 175.002 175.002 175.802 -0.800 RESID 26 (K): CA 53.666 53.666 54.737 -1.071 RESID 26 (K): H 8.634 8.634 8.628 0.006 RESID 27 (K): N 122.603 122.603 124.653 -2.050 RESID 27 (K): C 177.318 177.318 177.134 0.184 RESID 27 (K): CA 58.644 58.644 57.723 0.921 RESID 27 (K): H 8.919 8.919 8.982 -0.063 RESID 28 (G): N 115.585 115.585 112.332 3.253 RESID 28 (G): C 174.193 174.193 174.509 -0.316 RESID 28 (G): CA 44.888 44.888 45.091 -0.203 RESID 28 (G): H 8.732 8.732 8.901 -0.169 RESID 29 (D): N 121.770 121.770 122.288 -0.518 RESID 29 (D): C 174.281 174.281 175.298 -1.017 RESID 29 (D): CA 55.486 55.486 53.989 1.497 RESID 29 (D): H 8.388 8.388 7.853 0.535 RESID 30 (I): N 120.469 120.469 120.355 0.114 RESID 30 (I): C 176.356 176.356 175.535 0.821 RESID 30 (I): CA 60.249 60.249 60.417 -0.168 RESID 30 (I): H 8.033 8.033 8.194 -0.161 RESID 31 (L): N 127.129 127.129 129.039 -1.910 RESID 31 (L): C 175.745 175.745 176.259 -0.514 RESID 31 (L): CA 53.907 53.907 53.899 0.008 RESID 31 (L): H 9.223 9.223 8.906 0.317 RESID 32 (T): N 117.055 117.055 116.382 0.673 RESID 32 (T): C 173.844 173.844 173.391 0.453 RESID 32 (T): CA 63.247 63.247 61.800 1.447 RESID 32 (T): H 8.360 8.360 8.324 0.036 RESID 33 (L): N 128.815 128.815 124.992 3.823 RESID 33 (L): C 174.718 174.718 176.071 -1.353 RESID 33 (L): CA 54.870 54.870 53.851 1.019 RESID 33 (L): H 8.937 8.937 8.513 0.424 RESID 34 (L): N 126.230 126.230 124.260 1.970 RESID 34 (L): C 177.689 177.689 176.288 1.401 RESID 34 (L): CA 55.218 55.218 54.815 0.403 RESID 34 (L): H 8.929 8.929 8.639 0.290 RESID 35 (N): N 113.879 113.879 117.482 -3.603 RESID 35 (N): C 174.565 174.565 173.679 0.886 RESID 35 (N): CA 54.576 54.576 52.703 1.873 RESID 35 (N): H 7.489 7.489 8.196 -0.707 RESID 36 (S): N 123.684 123.684 118.186 5.498 RESID 36 (S): C 173.503 173.503 174.148 -0.645 RESID 36 (S): CA 56.904 56.904 57.797 -0.893 RESID 36 (S): H 9.086 9.086 8.453 0.633 RESID 37 (T): N 115.012 115.012 114.182 0.830 RESID 37 (T): C 175.417 175.417 174.011 1.406 RESID 37 (T): CA 65.521 65.521 61.986 3.535 RESID 37 (T): H 8.071 8.071 8.573 -0.502 RESID 38 (N): N 122.517 122.517 119.244 3.273 RESID 38 (N): C 174.696 174.696 174.333 0.363 RESID 38 (N): CA 53.479 53.479 53.395 0.084 RESID 38 (N): H 8.595 8.595 7.663 0.932 RESID 39 (K): N 120.851 120.851 121.350 -0.499 RESID 39 (K): C 176.444 176.444 176.750 -0.306 RESID 39 (K): CA 58.403 58.403 58.343 0.060 RESID 39 (K): H 8.416 8.416 8.584 -0.168 RESID 40 (D): N 114.427 114.427 117.181 -2.754 RESID 40 (D): C 176.960 176.960 175.665 1.295 RESID 40 (D): CA 55.352 55.352 55.562 -0.210 RESID 40 (D): H 8.085 8.085 8.451 -0.366 RESID 41 (W): N 122.708 122.708 120.954 1.754 RESID 41 (W): C 174.303 174.303 175.706 -1.403 RESID 41 (W): CA 56.208 56.208 56.817 -0.609 RESID 41 (W): H 8.096 8.096 7.845 0.251 RESID 42 (W): N 124.707 124.707 127.158 -2.451 RESID 42 (W): C 174.303 174.303 174.854 -0.551 RESID 42 (W): CA 53.987 53.987 56.077 -2.090 RESID 42 (W): H 9.245 9.245 8.301 0.944 RESID 43 (K): N 124.005 124.005 122.823 1.182 RESID 43 (K): C 175.482 175.482 174.391 1.091 RESID 43 (K): CA 55.379 55.379 55.157 0.222 RESID 43 (K): H 8.783 8.783 8.156 0.627 RESID 44 (V): N 122.139 122.139 124.817 -2.678 RESID 44 (V): C 173.472 173.472 173.541 -0.069 RESID 44 (V): CA 59.072 59.072 59.947 -0.875 RESID 44 (V): H 9.287 9.287 8.484 0.803 RESID 45 (E): N 118.524 118.524 126.485 -7.961 RESID 45 (E): C 174.827 174.827 175.547 -0.720 RESID 45 (E): CA 54.174 54.174 54.775 -0.601 RESID 45 (E): H 8.566 8.566 8.216 0.350 RESID 46 (V): N 124.904 124.904 126.855 -1.951 RESID 46 (V): C 174.608 174.608 175.384 -0.776 RESID 46 (V): CA 60.651 60.651 60.402 0.249 RESID 46 (V): H 8.774 8.774 8.448 0.326 RESID 47 (N): N 126.530 126.530 125.442 1.088 RESID 47 (N): C 174.259 174.259 175.062 -0.803 RESID 47 (N): CA 55.245 55.245 55.845 -0.600 RESID 47 (N): H 9.356 9.356 9.010 0.346 RESID 48 (D): N 112.420 112.420 121.145 -8.725 RESID 48 (D): C 174.521 174.521 174.908 -0.387 RESID 48 (D): CA 54.683 54.683 54.479 0.204 RESID 48 (D): H 8.628 8.628 8.293 0.335 RESID 49 (R): N 120.379 120.379 119.821 0.558 RESID 49 (R): C 174.477 174.477 174.032 0.445 RESID 49 (R): CA 55.298 55.298 55.131 0.167 RESID 49 (R): H 8.069 8.069 7.589 0.480 RESID 50 (Q): N 118.647 118.647 119.123 -0.476 RESID 50 (Q): C 175.963 175.963 174.236 1.727 RESID 50 (Q): CA 53.425 53.425 54.517 -1.092 RESID 50 (Q): H 8.432 8.432 8.331 0.101 RESID 51 (G): N 107.028 107.028 108.617 -1.589 RESID 51 (G): C 170.479 170.479 171.854 -1.375 RESID 51 (G): CA 45.638 45.638 45.263 0.375 RESID 51 (G): H 8.534 8.534 7.968 0.566 RESID 52 (F): N 119.030 119.030 119.359 -0.329 RESID 52 (F): C 175.635 175.635 174.867 0.768 RESID 52 (F): CA 58.724 58.724 55.928 2.796 RESID 52 (F): H 9.098 9.098 8.223 0.875 RESID 53 (V): N 110.897 110.897 117.623 -6.726 RESID 53 (V): CA 58.108 58.108 57.078 1.030 RESID 53 (V): H 8.942 8.942 8.333 0.609 RESID 55 (A): N 129.055 129.055 128.330 0.725 RESID 55 (A): C 178.565 178.565 178.406 0.159 RESID 55 (A): CA 54.629 54.629 54.513 0.116 RESID 55 (A): H 7.355 7.355 7.976 -0.621 RESID 56 (A): N 113.282 113.282 118.565 -5.283 RESID 56 (A): C 178.214 178.214 178.116 0.098 RESID 56 (A): CA 52.943 52.943 53.909 -0.966 RESID 56 (A): H 7.750 7.750 8.112 -0.362 RESID 57 (Y): N 116.083 116.083 117.089 -1.006 RESID 57 (Y): C 174.565 174.565 174.114 0.451 RESID 57 (Y): CA 56.422 56.422 56.764 -0.342 RESID 57 (Y): H 7.611 7.611 7.878 -0.267 RESID 58 (V): N 110.965 110.965 112.852 -1.887 RESID 58 (V): C 173.647 173.647 174.365 -0.718 RESID 58 (V): CA 58.242 58.242 58.768 -0.526 RESID 58 (V): H 7.301 7.301 7.249 0.052 RESID 59 (K): N 118.586 118.586 120.460 -1.874 RESID 59 (K): C 176.160 176.160 175.022 1.138 RESID 59 (K): CA 54.041 54.041 54.989 -0.948 RESID 59 (K): H 8.515 8.515 8.024 0.491 RESID 60 (K): N 125.734 125.734 121.800 3.934 RESID 60 (K): C 176.793 176.793 176.258 0.535 RESID 60 (K): CA 58.617 58.617 56.983 1.634 RESID 60 (K): H 9.135 9.135 8.587 0.548 RESID 61 (L): N 125.061 125.061 122.901 2.160 RESID 61 (L): C 174.106 174.106 175.848 -1.742 RESID 61 (L): CA 54.977 54.977 53.913 1.064 RESID 61 (L): H 8.384 8.384 8.703 -0.319 N HA C CA CB H RESID 3 (E): 1.356 ----- 1.167 -0.478 ----- -0.088 RESID 4 (T): 0.668 ----- 1.881 0.397 ----- 0.231 RESID 5 (G): -0.025 ----- 1.000 0.100 ----- -0.031 RESID 6 (K): -2.260 ----- -0.406 0.423 ----- -0.020 RESID 7 (E): 5.540 ----- -0.369 -2.141 ----- -0.182 RESID 8 (L): 7.798 ----- 2.236 -0.178 ----- 0.918 RESID 9 (V): -2.191 ----- ----- -2.205 ----- 0.869 RESID 10 (L): 1.533 ----- 1.221 0.011 ----- 0.190 RESID 11 (A): 2.617 ----- 0.752 0.480 ----- -0.040 RESID 12 (L): 1.782 ----- -1.493 -0.087 ----- 0.981 RESID 13 (Y): -6.868 ----- -0.247 -2.185 ----- -0.685 RESID 14 (D): -6.918 ----- 1.964 -0.366 ----- 0.165 RESID 15 (Y): -3.626 ----- -1.285 2.435 ----- -0.019 RESID 16 (Q): 5.565 ----- 2.158 -1.224 ----- -0.769 RESID 17 (E): 2.066 ----- 0.298 -1.072 ----- -0.874 RESID 18 (K): 1.589 ----- 1.316 -1.708 ----- 0.363 RESID 19 (S): 2.594 ----- ----- 1.729 ----- -0.103 RESID 21 (R): -4.111 ----- -0.398 -1.407 ----- -0.680 RESID 22 (E): 5.948 ----- 0.660 0.875 ----- -0.141 RESID 23 (V): -3.411 ----- -2.479 -1.123 ----- -0.816 RESID 24 (T): 0.041 ----- 0.788 -0.054 ----- -0.963 RESID 25 (M): -5.307 ----- -0.064 0.658 ----- 0.968 RESID 26 (K): 2.175 ----- -0.800 -1.071 ----- 0.006 RESID 27 (K): -2.050 ----- 0.184 0.921 ----- -0.063 RESID 28 (G): 3.253 ----- -0.316 -0.203 ----- -0.169 RESID 29 (D): -0.518 ----- -1.017 1.497 ----- 0.535 RESID 30 (I): 0.114 ----- 0.821 -0.168 ----- -0.161 RESID 31 (L): -1.910 ----- -0.514 0.008 ----- 0.317 RESID 32 (T): 0.673 ----- 0.453 1.447 ----- 0.036 RESID 33 (L): 3.823 ----- -1.353 1.019 ----- 0.424 RESID 34 (L): 1.970 ----- 1.401 0.403 ----- 0.290 RESID 35 (N): -3.603 ----- 0.886 1.873 ----- -0.707 RESID 36 (S): 5.498 ----- -0.645 -0.893 ----- 0.633 RESID 37 (T): 0.830 ----- 1.406 3.535 ----- -0.502 RESID 38 (N): 3.273 ----- 0.363 0.084 ----- 0.932 RESID 39 (K): -0.499 ----- -0.306 0.060 ----- -0.168 RESID 40 (D): -2.754 ----- 1.295 -0.210 ----- -0.366 RESID 41 (W): 1.754 ----- -1.403 -0.609 ----- 0.251 RESID 42 (W): -2.451 ----- -0.551 -2.090 ----- 0.944 RESID 43 (K): 1.182 ----- 1.091 0.222 ----- 0.627 RESID 44 (V): -2.678 ----- -0.069 -0.875 ----- 0.803 RESID 45 (E): -7.961 ----- -0.720 -0.601 ----- 0.350 RESID 46 (V): -1.951 ----- -0.776 0.249 ----- 0.326 RESID 47 (N): 1.088 ----- -0.803 -0.600 ----- 0.346 RESID 48 (D): -8.725 ----- -0.387 0.204 ----- 0.335 RESID 49 (R): 0.558 ----- 0.445 0.167 ----- 0.480 RESID 50 (Q): -0.476 ----- 1.727 -1.092 ----- 0.101 RESID 51 (G): -1.589 ----- -1.375 0.375 ----- 0.566 RESID 52 (F): -0.329 ----- 0.768 2.796 ----- 0.875 RESID 53 (V): -6.726 ----- ----- 1.030 ----- 0.609 RESID 55 (A): 0.725 ----- 0.159 0.116 ----- -0.621 RESID 56 (A): -5.283 ----- 0.098 -0.966 ----- -0.362 RESID 57 (Y): -1.006 ----- 0.451 -0.342 ----- -0.267 RESID 58 (V): -1.887 ----- -0.718 -0.526 ----- 0.052 RESID 59 (K): -1.874 ----- 1.138 -0.948 ----- 0.491 RESID 60 (K): 3.934 ----- 0.535 1.634 ----- 0.548 RESID 61 (L): 2.160 ----- -1.742 1.064 ----- -0.319 DATA CS_STAT_INFO N RMS: 3.592 ppm Count: 58 Average Difference: 0.223 +/- 3.616 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.076 ppm Count: 55 Average Difference: -0.166 +/- 1.073 ppm DATA CS_STAT_INFO CA RMS: 1.184 ppm Count: 58 Average Difference: -0.012 +/- 1.194 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 58 Average Difference: -0.120 +/- 0.520 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.220 123.220 125.755 -2.535 RESID 2 (D): C 175.703 175.703 177.067 -1.364 RESID 2 (D): CA 54.041 54.041 56.305 -2.264 RESID 2 (D): H 8.738 8.738 8.432 0.306 RESID 3 (E): N 121.895 121.895 118.406 3.489 RESID 3 (E): C 176.480 176.480 174.811 1.669 RESID 3 (E): CA 56.128 56.128 56.907 -0.779 RESID 3 (E): H 8.570 8.570 8.275 0.295 RESID 4 (T): N 114.607 114.607 112.986 1.621 RESID 4 (T): C 175.417 175.417 174.153 1.264 RESID 4 (T): CA 62.685 62.685 62.916 -0.231 RESID 4 (T): H 8.176 8.176 8.129 0.047 RESID 5 (G): N 111.430 111.430 111.498 -0.068 RESID 5 (G): C 173.777 173.777 173.290 0.487 RESID 5 (G): CA 45.560 45.560 45.992 -0.432 RESID 5 (G): H 8.344 8.344 8.306 0.038 RESID 6 (K): N 119.850 119.850 122.064 -2.214 RESID 6 (K): C 176.049 176.049 176.103 -0.054 RESID 6 (K): CA 55.914 55.914 54.784 1.130 RESID 6 (K): H 7.903 7.903 7.926 -0.023 RESID 7 (E): N 123.025 123.025 126.501 -3.476 RESID 7 (E): C 174.172 174.172 175.631 -1.459 RESID 7 (E): CA 55.459 55.459 56.422 -0.963 RESID 7 (E): H 8.562 8.562 8.888 -0.326 RESID 8 (L): N 123.147 123.147 120.863 2.284 RESID 8 (L): C 177.495 177.495 174.964 2.531 RESID 8 (L): CA 53.425 53.425 53.995 -0.570 RESID 8 (L): H 8.292 8.292 8.075 0.217 RESID 9 (V): N 111.799 111.799 114.402 -2.603 RESID 9 (V): CA 57.894 57.894 59.703 -1.809 RESID 9 (V): H 9.051 9.051 8.181 0.870 RESID 10 (L): N 123.127 123.127 125.595 -2.468 RESID 10 (L): C 176.729 176.729 174.961 1.768 RESID 10 (L): CA 52.489 52.489 52.661 -0.172 RESID 10 (L): H 8.864 8.864 8.034 0.830 RESID 11 (A): N 126.907 126.907 125.610 1.297 RESID 11 (A): C 178.406 178.406 175.967 2.439 RESID 11 (A): CA 52.515 52.515 51.237 1.278 RESID 11 (A): H 8.988 8.988 8.473 0.515 RESID 12 (L): N 127.694 127.694 126.655 1.039 RESID 12 (L): C 175.046 175.046 176.486 -1.440 RESID 12 (L): CA 55.727 55.727 56.354 -0.627 RESID 12 (L): H 9.136 9.136 8.829 0.307 RESID 13 (Y): N 111.415 111.415 116.086 -4.671 RESID 13 (Y): C 173.844 173.844 175.347 -1.503 RESID 13 (Y): CA 54.656 54.656 58.358 -3.702 RESID 13 (Y): H 6.979 6.979 7.771 -0.792 RESID 14 (D): N 117.591 117.591 121.344 -3.753 RESID 14 (D): C 176.140 176.140 176.668 -0.528 RESID 14 (D): CA 54.522 54.522 56.838 -2.316 RESID 14 (D): H 8.260 8.260 8.326 -0.066 RESID 15 (Y): N 119.917 119.917 115.526 4.391 RESID 15 (Y): C 172.859 172.859 175.482 -2.623 RESID 15 (Y): CA 59.661 59.661 59.339 0.322 RESID 15 (Y): H 8.580 8.580 7.918 0.662 RESID 16 (Q): N 127.024 127.024 121.091 5.933 RESID 16 (Q): C 176.377 176.377 174.875 1.502 RESID 16 (Q): CA 53.666 53.666 55.760 -2.094 RESID 16 (Q): H 7.450 7.450 8.082 -0.632 RESID 17 (E): N 122.837 122.837 120.756 2.081 RESID 17 (E): C 176.140 176.140 175.292 0.848 RESID 17 (E): CA 56.075 56.075 57.766 -1.691 RESID 17 (E): H 7.899 7.899 8.648 -0.749 RESID 18 (K): N 120.622 120.622 121.972 -1.350 RESID 18 (K): C 176.267 176.267 174.370 1.897 RESID 18 (K): CA 55.245 55.245 56.393 -1.148 RESID 18 (K): H 8.649 8.649 8.434 0.215 RESID 19 (S): N 115.184 115.184 114.012 1.172 RESID 19 (S): CA 56.824 56.824 57.786 -0.962 RESID 19 (S): H 7.552 7.552 8.138 -0.586 RESID 21 (R): N 113.440 113.440 117.452 -4.012 RESID 21 (R): C 176.638 176.638 175.488 1.150 RESID 21 (R): CA 56.208 56.208 55.083 1.125 RESID 21 (R): H 7.596 7.596 7.993 -0.397 RESID 22 (E): N 121.392 121.392 119.297 2.095 RESID 22 (E): C 174.500 174.500 174.238 0.262 RESID 22 (E): CA 55.352 55.352 56.982 -1.630 RESID 22 (E): H 7.746 7.746 7.804 -0.058 RESID 23 (V): N 114.115 114.115 120.952 -6.837 RESID 23 (V): C 172.337 172.337 174.123 -1.786 RESID 23 (V): CA 59.875 59.875 60.693 -0.818 RESID 23 (V): H 7.318 7.318 7.826 -0.508 RESID 24 (T): N 118.996 118.996 122.541 -3.545 RESID 24 (T): C 174.451 174.451 173.127 1.324 RESID 24 (T): CA 61.641 61.641 60.945 0.696 RESID 24 (T): H 7.324 7.324 8.362 -1.038 RESID 25 (M): N 121.901 121.901 125.286 -3.385 RESID 25 (M): C 173.931 173.931 173.717 0.214 RESID 25 (M): CA 54.389 54.389 54.157 0.232 RESID 25 (M): H 9.432 9.432 8.500 0.932 RESID 26 (K): N 124.169 124.169 122.328 1.841 RESID 26 (K): C 175.002 175.002 176.056 -1.054 RESID 26 (K): CA 53.666 53.666 55.095 -1.429 RESID 26 (K): H 8.634 8.634 8.670 -0.036 RESID 27 (K): N 122.603 122.603 124.669 -2.066 RESID 27 (K): C 177.318 177.318 177.559 -0.241 RESID 27 (K): CA 58.644 58.644 57.346 1.298 RESID 27 (K): H 8.919 8.919 8.758 0.161 RESID 28 (G): N 115.585 115.585 112.937 2.648 RESID 28 (G): C 174.193 174.193 174.548 -0.355 RESID 28 (G): CA 44.888 44.888 44.920 -0.032 RESID 28 (G): H 8.732 8.732 8.964 -0.232 RESID 29 (D): N 121.770 121.770 122.398 -0.628 RESID 29 (D): C 174.281 174.281 175.478 -1.197 RESID 29 (D): CA 55.486 55.486 54.625 0.861 RESID 29 (D): H 8.388 8.388 7.914 0.474 RESID 30 (I): N 120.469 120.469 120.629 -0.160 RESID 30 (I): C 176.356 176.356 175.227 1.129 RESID 30 (I): CA 60.249 60.249 60.507 -0.258 RESID 30 (I): H 8.033 8.033 8.051 -0.018 RESID 31 (L): N 127.129 127.129 128.127 -0.998 RESID 31 (L): C 175.745 175.745 175.717 0.028 RESID 31 (L): CA 53.907 53.907 53.718 0.189 RESID 31 (L): H 9.223 9.223 9.007 0.216 RESID 32 (T): N 117.055 117.055 118.192 -1.137 RESID 32 (T): C 173.844 173.844 173.774 0.070 RESID 32 (T): CA 63.247 63.247 60.752 2.495 RESID 32 (T): H 8.360 8.360 8.446 -0.086 RESID 33 (L): N 128.815 128.815 123.753 5.062 RESID 33 (L): C 174.718 174.718 175.786 -1.068 RESID 33 (L): CA 54.870 54.870 55.108 -0.238 RESID 33 (L): H 8.937 8.937 8.673 0.264 RESID 34 (L): N 126.230 126.230 122.638 3.592 RESID 34 (L): C 177.689 177.689 176.830 0.859 RESID 34 (L): CA 55.218 55.218 55.154 0.064 RESID 34 (L): H 8.929 8.929 8.663 0.266 RESID 35 (N): N 113.879 113.879 117.380 -3.501 RESID 35 (N): C 174.565 174.565 173.089 1.476 RESID 35 (N): CA 54.576 54.576 52.507 2.069 RESID 35 (N): H 7.489 7.489 7.732 -0.243 RESID 36 (S): N 123.684 123.684 114.643 9.041 RESID 36 (S): C 173.503 173.503 173.537 -0.034 RESID 36 (S): CA 56.904 56.904 58.218 -1.314 RESID 36 (S): H 9.086 9.086 8.397 0.689 RESID 37 (T): N 115.012 115.012 118.339 -3.327 RESID 37 (T): C 175.417 175.417 174.993 0.424 RESID 37 (T): CA 65.521 65.521 62.924 2.597 RESID 37 (T): H 8.071 8.071 8.238 -0.167 RESID 38 (N): N 122.517 122.517 120.951 1.566 RESID 38 (N): C 174.696 174.696 175.326 -0.630 RESID 38 (N): CA 53.479 53.479 53.165 0.314 RESID 38 (N): H 8.595 8.595 8.302 0.293 RESID 39 (K): N 120.851 120.851 121.866 -1.015 RESID 39 (K): C 176.444 176.444 177.869 -1.425 RESID 39 (K): CA 58.403 58.403 59.135 -0.732 RESID 39 (K): H 8.416 8.416 8.589 -0.173 RESID 40 (D): N 114.427 114.427 117.825 -3.398 RESID 40 (D): C 176.960 176.960 176.682 0.278 RESID 40 (D): CA 55.352 55.352 55.794 -0.442 RESID 40 (D): H 8.085 8.085 8.356 -0.271 RESID 41 (W): N 122.708 122.708 120.707 2.001 RESID 41 (W): C 174.303 174.303 174.756 -0.453 RESID 41 (W): CA 56.208 56.208 56.456 -0.248 RESID 41 (W): H 8.096 8.096 7.761 0.335 RESID 42 (W): N 124.707 124.707 124.499 0.208 RESID 42 (W): C 174.303 174.303 175.000 -0.697 RESID 42 (W): CA 53.987 53.987 56.271 -2.284 RESID 42 (W): H 9.245 9.245 8.182 1.063 RESID 43 (K): N 124.005 124.005 120.809 3.196 RESID 43 (K): C 175.482 175.482 174.654 0.828 RESID 43 (K): CA 55.379 55.379 55.626 -0.247 RESID 43 (K): H 8.783 8.783 8.118 0.665 RESID 44 (V): N 122.139 122.139 120.456 1.683 RESID 44 (V): C 173.472 173.472 173.855 -0.383 RESID 44 (V): CA 59.072 59.072 60.002 -0.930 RESID 44 (V): H 9.287 9.287 7.895 1.392 RESID 45 (E): N 118.524 118.524 123.916 -5.392 RESID 45 (E): C 174.827 174.827 175.225 -0.398 RESID 45 (E): CA 54.174 54.174 55.845 -1.671 RESID 45 (E): H 8.566 8.566 7.941 0.625 RESID 46 (V): N 124.904 124.904 122.658 2.246 RESID 46 (V): C 174.608 174.608 175.834 -1.226 RESID 46 (V): CA 60.651 60.651 60.863 -0.212 RESID 46 (V): H 8.774 8.774 8.278 0.496 RESID 47 (N): N 126.530 126.530 126.923 -0.393 RESID 47 (N): C 174.259 174.259 174.507 -0.248 RESID 47 (N): CA 55.245 55.245 53.580 1.665 RESID 47 (N): H 9.356 9.356 8.837 0.519 RESID 48 (D): N 112.420 112.420 116.766 -4.346 RESID 48 (D): C 174.521 174.521 174.814 -0.293 RESID 48 (D): CA 54.683 54.683 54.901 -0.218 RESID 48 (D): H 8.628 8.628 8.289 0.339 RESID 49 (R): N 120.379 120.379 118.682 1.697 RESID 49 (R): C 174.477 174.477 174.148 0.329 RESID 49 (R): CA 55.298 55.298 55.548 -0.250 RESID 49 (R): H 8.069 8.069 7.795 0.274 RESID 50 (Q): N 118.647 118.647 120.186 -1.539 RESID 50 (Q): C 175.963 175.963 173.836 2.127 RESID 50 (Q): CA 53.425 53.425 54.286 -0.862 RESID 50 (Q): H 8.432 8.432 8.443 -0.011 RESID 51 (G): N 107.028 107.028 108.243 -1.215 RESID 51 (G): C 170.479 170.479 171.633 -1.154 RESID 51 (G): CA 45.638 45.638 46.009 -0.371 RESID 51 (G): H 8.534 8.534 8.203 0.331 RESID 52 (F): N 119.030 119.030 122.033 -3.003 RESID 52 (F): C 175.635 175.635 174.388 1.247 RESID 52 (F): CA 58.724 58.724 56.148 2.576 RESID 52 (F): H 9.098 9.098 8.559 0.539 RESID 53 (V): N 110.897 110.897 118.884 -7.987 RESID 53 (V): CA 58.108 58.108 57.427 0.681 RESID 53 (V): H 8.942 8.942 8.183 0.759 RESID 55 (A): N 129.055 129.055 124.123 4.932 RESID 55 (A): C 178.565 178.565 178.072 0.493 RESID 55 (A): CA 54.629 54.629 54.442 0.187 RESID 55 (A): H 7.355 7.355 8.795 -1.440 RESID 56 (A): N 113.282 113.282 117.711 -4.429 RESID 56 (A): C 178.214 178.214 178.493 -0.279 RESID 56 (A): CA 52.943 52.943 53.893 -0.950 RESID 56 (A): H 7.750 7.750 8.132 -0.382 RESID 57 (Y): N 116.083 116.083 116.487 -0.404 RESID 57 (Y): C 174.565 174.565 174.986 -0.421 RESID 57 (Y): CA 56.422 56.422 58.596 -2.174 RESID 57 (Y): H 7.611 7.611 7.881 -0.270 RESID 58 (V): N 110.965 110.965 110.130 0.835 RESID 58 (V): C 173.647 173.647 175.188 -1.541 RESID 58 (V): CA 58.242 58.242 57.976 0.266 RESID 58 (V): H 7.301 7.301 6.941 0.360 RESID 59 (K): N 118.586 118.586 121.337 -2.751 RESID 59 (K): C 176.160 176.160 175.998 0.162 RESID 59 (K): CA 54.041 54.041 54.372 -0.331 RESID 59 (K): H 8.515 8.515 8.246 0.269 RESID 60 (K): N 125.734 125.734 124.762 0.972 RESID 60 (K): C 176.793 176.793 177.936 -1.143 RESID 60 (K): CA 58.617 58.617 57.908 0.709 RESID 60 (K): H 9.135 9.135 8.745 0.390 RESID 61 (L): N 125.061 125.061 122.181 2.880 RESID 61 (L): C 174.106 174.106 175.744 -1.638 RESID 61 (L): CA 54.977 54.977 57.792 -2.815 RESID 61 (L): H 8.384 8.384 8.631 -0.247 N HA C CA CB H RESID 3 (E): 3.489 ----- 1.669 -0.779 ----- 0.295 RESID 4 (T): 1.621 ----- 1.264 -0.231 ----- 0.047 RESID 5 (G): -0.068 ----- 0.487 -0.432 ----- 0.038 RESID 6 (K): -2.214 ----- -0.054 1.130 ----- -0.023 RESID 7 (E): -3.476 ----- -1.459 -0.963 ----- -0.326 RESID 8 (L): 2.284 ----- 2.531 -0.570 ----- 0.217 RESID 9 (V): -2.603 ----- ----- -1.809 ----- 0.870 RESID 10 (L): -2.468 ----- 1.768 -0.172 ----- 0.830 RESID 11 (A): 1.297 ----- 2.439 1.278 ----- 0.515 RESID 12 (L): 1.039 ----- -1.440 -0.627 ----- 0.307 RESID 13 (Y): -4.671 ----- -1.503 -3.702 ----- -0.792 RESID 14 (D): -3.753 ----- -0.528 -2.316 ----- -0.066 RESID 15 (Y): 4.391 ----- -2.623 0.322 ----- 0.662 RESID 16 (Q): 5.933 ----- 1.502 -2.094 ----- -0.632 RESID 17 (E): 2.081 ----- 0.848 -1.691 ----- -0.749 RESID 18 (K): -1.350 ----- 1.897 -1.148 ----- 0.215 RESID 19 (S): 1.172 ----- ----- -0.962 ----- -0.586 RESID 21 (R): -4.012 ----- 1.150 1.125 ----- -0.397 RESID 22 (E): 2.095 ----- 0.262 -1.630 ----- -0.058 RESID 23 (V): -6.837 ----- -1.786 -0.818 ----- -0.508 RESID 24 (T): -3.545 ----- 1.324 0.696 ----- -1.038 RESID 25 (M): -3.385 ----- 0.214 0.232 ----- 0.932 RESID 26 (K): 1.841 ----- -1.054 -1.429 ----- -0.036 RESID 27 (K): -2.066 ----- -0.241 1.298 ----- 0.161 RESID 28 (G): 2.648 ----- -0.355 -0.032 ----- -0.232 RESID 29 (D): -0.628 ----- -1.197 0.861 ----- 0.474 RESID 30 (I): -0.160 ----- 1.129 -0.258 ----- -0.018 RESID 31 (L): -0.998 ----- 0.028 0.189 ----- 0.216 RESID 32 (T): -1.137 ----- 0.070 2.495 ----- -0.086 RESID 33 (L): 5.062 ----- -1.068 -0.238 ----- 0.264 RESID 34 (L): 3.592 ----- 0.859 0.064 ----- 0.266 RESID 35 (N): -3.501 ----- 1.476 2.069 ----- -0.243 RESID 36 (S): 9.041 ----- -0.034 -1.314 ----- 0.689 RESID 37 (T): -3.327 ----- 0.424 2.597 ----- -0.167 RESID 38 (N): 1.566 ----- -0.630 0.314 ----- 0.293 RESID 39 (K): -1.015 ----- -1.425 -0.732 ----- -0.173 RESID 40 (D): -3.398 ----- 0.278 -0.442 ----- -0.271 RESID 41 (W): 2.001 ----- -0.453 -0.248 ----- 0.335 RESID 42 (W): 0.208 ----- -0.697 -2.284 ----- 1.063 RESID 43 (K): 3.196 ----- 0.828 -0.247 ----- 0.665 RESID 44 (V): 1.683 ----- -0.383 -0.930 ----- 1.392 RESID 45 (E): -5.392 ----- -0.398 -1.671 ----- 0.625 RESID 46 (V): 2.246 ----- -1.226 -0.212 ----- 0.496 RESID 47 (N): -0.393 ----- -0.248 1.665 ----- 0.519 RESID 48 (D): -4.346 ----- -0.293 -0.218 ----- 0.339 RESID 49 (R): 1.697 ----- 0.329 -0.250 ----- 0.274 RESID 50 (Q): -1.539 ----- 2.127 -0.862 ----- -0.011 RESID 51 (G): -1.215 ----- -1.154 -0.371 ----- 0.331 RESID 52 (F): -3.003 ----- 1.247 2.576 ----- 0.539 RESID 53 (V): -7.987 ----- ----- 0.681 ----- 0.759 RESID 55 (A): 4.932 ----- 0.493 0.187 ----- -1.440 RESID 56 (A): -4.429 ----- -0.279 -0.950 ----- -0.382 RESID 57 (Y): -0.404 ----- -0.421 -2.174 ----- -0.270 RESID 58 (V): 0.835 ----- -1.541 0.266 ----- 0.360 RESID 59 (K): -2.751 ----- 0.162 -0.331 ----- 0.269 RESID 60 (K): 0.972 ----- -1.143 0.709 ----- 0.390 RESID 61 (L): 2.880 ----- -1.638 -2.815 ----- -0.247 DATA CS_STAT_INFO N RMS: 3.310 ppm Count: 58 Average Difference: 0.324 +/- 3.323 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.183 ppm Count: 55 Average Difference: -0.003 +/- 1.194 ppm DATA CS_STAT_INFO CA RMS: 1.353 ppm Count: 58 Average Difference: 0.336 +/- 1.323 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 58 Average Difference: -0.124 +/- 0.525 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.220 123.220 123.187 0.033 RESID 2 (D): C 175.703 175.703 174.538 1.165 RESID 2 (D): CA 54.041 54.041 54.352 -0.311 RESID 2 (D): H 8.738 8.738 8.431 0.307 RESID 3 (E): N 121.895 121.895 123.981 -2.086 RESID 3 (E): C 176.480 176.480 174.556 1.924 RESID 3 (E): CA 56.128 56.128 56.803 -0.675 RESID 3 (E): H 8.570 8.570 8.538 0.032 RESID 4 (T): N 114.607 114.607 116.573 -1.966 RESID 4 (T): C 175.417 175.417 173.904 1.513 RESID 4 (T): CA 62.685 62.685 63.310 -0.625 RESID 4 (T): H 8.176 8.176 8.384 -0.208 RESID 5 (G): N 111.430 111.430 110.757 0.673 RESID 5 (G): C 173.777 173.777 173.082 0.695 RESID 5 (G): CA 45.560 45.560 45.972 -0.412 RESID 5 (G): H 8.344 8.344 8.646 -0.302 RESID 6 (K): N 119.850 119.850 123.045 -3.195 RESID 6 (K): C 176.049 176.049 176.190 -0.141 RESID 6 (K): CA 55.914 55.914 54.831 1.083 RESID 6 (K): H 7.903 7.903 7.670 0.233 RESID 7 (E): N 123.025 123.025 126.481 -3.456 RESID 7 (E): C 174.172 174.172 174.719 -0.547 RESID 7 (E): CA 55.459 55.459 55.964 -0.505 RESID 7 (E): H 8.562 8.562 8.907 -0.345 RESID 8 (L): N 123.147 123.147 121.168 1.979 RESID 8 (L): C 177.495 177.495 174.926 2.569 RESID 8 (L): CA 53.425 53.425 54.453 -1.028 RESID 8 (L): H 8.292 8.292 8.214 0.078 RESID 9 (V): N 111.799 111.799 114.921 -3.122 RESID 9 (V): CA 57.894 57.894 60.287 -2.393 RESID 9 (V): H 9.051 9.051 8.773 0.278 RESID 10 (L): N 123.127 123.127 125.911 -2.784 RESID 10 (L): C 176.729 176.729 175.504 1.225 RESID 10 (L): CA 52.489 52.489 53.328 -0.839 RESID 10 (L): H 8.864 8.864 8.223 0.641 RESID 11 (A): N 126.907 126.907 123.285 3.622 RESID 11 (A): C 178.406 178.406 177.368 1.038 RESID 11 (A): CA 52.515 52.515 51.848 0.667 RESID 11 (A): H 8.988 8.988 8.746 0.242 RESID 12 (L): N 127.694 127.694 125.902 1.792 RESID 12 (L): C 175.046 175.046 176.415 -1.369 RESID 12 (L): CA 55.727 55.727 56.640 -0.913 RESID 12 (L): H 9.136 9.136 8.917 0.219 RESID 13 (Y): N 111.415 111.415 115.710 -4.295 RESID 13 (Y): C 173.844 173.844 173.616 0.228 RESID 13 (Y): CA 54.656 54.656 56.739 -2.083 RESID 13 (Y): H 6.979 6.979 7.691 -0.712 RESID 14 (D): N 117.591 117.591 120.506 -2.915 RESID 14 (D): C 176.140 176.140 174.690 1.450 RESID 14 (D): CA 54.522 54.522 55.078 -0.556 RESID 14 (D): H 8.260 8.260 8.130 0.130 RESID 15 (Y): N 119.917 119.917 122.911 -2.994 RESID 15 (Y): C 172.859 172.859 174.234 -1.375 RESID 15 (Y): CA 59.661 59.661 56.479 3.182 RESID 15 (Y): H 8.580 8.580 7.967 0.613 RESID 16 (Q): N 127.024 127.024 119.113 7.911 RESID 16 (Q): C 176.377 176.377 174.320 2.057 RESID 16 (Q): CA 53.666 53.666 55.390 -1.724 RESID 16 (Q): H 7.450 7.450 8.780 -1.330 RESID 17 (E): N 122.837 122.837 123.924 -1.087 RESID 17 (E): C 176.140 176.140 175.370 0.770 RESID 17 (E): CA 56.075 56.075 56.585 -0.510 RESID 17 (E): H 7.899 7.899 8.550 -0.651 RESID 18 (K): N 120.622 120.622 118.587 2.035 RESID 18 (K): C 176.267 176.267 175.262 1.005 RESID 18 (K): CA 55.245 55.245 57.298 -2.053 RESID 18 (K): H 8.649 8.649 8.487 0.162 RESID 19 (S): N 115.184 115.184 114.278 0.906 RESID 19 (S): CA 56.824 56.824 55.184 1.640 RESID 19 (S): H 7.552 7.552 8.278 -0.726 RESID 21 (R): N 113.440 113.440 117.025 -3.585 RESID 21 (R): C 176.638 176.638 176.246 0.392 RESID 21 (R): CA 56.208 56.208 56.676 -0.468 RESID 21 (R): H 7.596 7.596 7.991 -0.395 RESID 22 (E): N 121.392 121.392 115.944 5.448 RESID 22 (E): C 174.500 174.500 173.990 0.510 RESID 22 (E): CA 55.352 55.352 55.344 0.008 RESID 22 (E): H 7.746 7.746 7.742 0.004 RESID 23 (V): N 114.115 114.115 115.479 -1.364 RESID 23 (V): C 172.337 172.337 174.402 -2.065 RESID 23 (V): CA 59.875 59.875 60.294 -0.419 RESID 23 (V): H 7.318 7.318 8.065 -0.747 RESID 24 (T): N 118.996 118.996 114.844 4.152 RESID 24 (T): C 174.451 174.451 174.090 0.361 RESID 24 (T): CA 61.641 61.641 60.676 0.965 RESID 24 (T): H 7.324 7.324 8.193 -0.869 RESID 25 (M): N 121.901 121.901 123.322 -1.421 RESID 25 (M): C 173.931 173.931 174.684 -0.753 RESID 25 (M): CA 54.389 54.389 54.522 -0.133 RESID 25 (M): H 9.432 9.432 8.704 0.728 RESID 26 (K): N 124.169 124.169 123.314 0.855 RESID 26 (K): C 175.002 175.002 176.198 -1.196 RESID 26 (K): CA 53.666 53.666 55.541 -1.875 RESID 26 (K): H 8.634 8.634 8.306 0.328 RESID 27 (K): N 122.603 122.603 124.723 -2.120 RESID 27 (K): C 177.318 177.318 177.423 -0.105 RESID 27 (K): CA 58.644 58.644 58.387 0.257 RESID 27 (K): H 8.919 8.919 8.689 0.230 RESID 28 (G): N 115.585 115.585 114.907 0.678 RESID 28 (G): C 174.193 174.193 174.815 -0.622 RESID 28 (G): CA 44.888 44.888 44.974 -0.086 RESID 28 (G): H 8.732 8.732 8.371 0.361 RESID 29 (D): N 121.770 121.770 123.394 -1.624 RESID 29 (D): C 174.281 174.281 175.378 -1.097 RESID 29 (D): CA 55.486 55.486 55.516 -0.030 RESID 29 (D): H 8.388 8.388 7.918 0.470 RESID 30 (I): N 120.469 120.469 119.125 1.344 RESID 30 (I): C 176.356 176.356 175.265 1.091 RESID 30 (I): CA 60.249 60.249 60.691 -0.442 RESID 30 (I): H 8.033 8.033 8.168 -0.135 RESID 31 (L): N 127.129 127.129 128.878 -1.749 RESID 31 (L): C 175.745 175.745 175.440 0.305 RESID 31 (L): CA 53.907 53.907 53.639 0.268 RESID 31 (L): H 9.223 9.223 9.289 -0.066 RESID 32 (T): N 117.055 117.055 115.318 1.737 RESID 32 (T): C 173.844 173.844 173.731 0.113 RESID 32 (T): CA 63.247 63.247 61.193 2.054 RESID 32 (T): H 8.360 8.360 8.538 -0.178 RESID 33 (L): N 128.815 128.815 124.731 4.084 RESID 33 (L): C 174.718 174.718 175.580 -0.862 RESID 33 (L): CA 54.870 54.870 54.444 0.426 RESID 33 (L): H 8.937 8.937 8.448 0.489 RESID 34 (L): N 126.230 126.230 122.686 3.544 RESID 34 (L): C 177.689 177.689 176.717 0.972 RESID 34 (L): CA 55.218 55.218 55.084 0.134 RESID 34 (L): H 8.929 8.929 8.643 0.286 RESID 35 (N): N 113.879 113.879 117.192 -3.313 RESID 35 (N): C 174.565 174.565 173.116 1.449 RESID 35 (N): CA 54.576 54.576 52.591 1.985 RESID 35 (N): H 7.489 7.489 7.535 -0.046 RESID 36 (S): N 123.684 123.684 115.385 8.299 RESID 36 (S): C 173.503 173.503 173.591 -0.088 RESID 36 (S): CA 56.904 56.904 57.513 -0.609 RESID 36 (S): H 9.086 9.086 8.399 0.687 RESID 37 (T): N 115.012 115.012 115.928 -0.916 RESID 37 (T): C 175.417 175.417 175.238 0.179 RESID 37 (T): CA 65.521 65.521 61.254 4.267 RESID 37 (T): H 8.071 8.071 7.944 0.127 RESID 38 (N): N 122.517 122.517 121.415 1.102 RESID 38 (N): C 174.696 174.696 175.910 -1.214 RESID 38 (N): CA 53.479 53.479 53.507 -0.028 RESID 38 (N): H 8.595 8.595 8.211 0.384 RESID 39 (K): N 120.851 120.851 122.147 -1.296 RESID 39 (K): C 176.444 176.444 177.246 -0.802 RESID 39 (K): CA 58.403 58.403 59.233 -0.829 RESID 39 (K): H 8.416 8.416 8.594 -0.178 RESID 40 (D): N 114.427 114.427 117.971 -3.544 RESID 40 (D): C 176.960 176.960 175.902 1.058 RESID 40 (D): CA 55.352 55.352 55.377 -0.025 RESID 40 (D): H 8.085 8.085 8.561 -0.476 RESID 41 (W): N 122.708 122.708 119.398 3.310 RESID 41 (W): C 174.303 174.303 175.654 -1.351 RESID 41 (W): CA 56.208 56.208 56.419 -0.211 RESID 41 (W): H 8.096 8.096 7.708 0.388 RESID 42 (W): N 124.707 124.707 126.880 -2.173 RESID 42 (W): C 174.303 174.303 174.865 -0.562 RESID 42 (W): CA 53.987 53.987 55.957 -1.970 RESID 42 (W): H 9.245 9.245 8.137 1.108 RESID 43 (K): N 124.005 124.005 124.749 -0.744 RESID 43 (K): C 175.482 175.482 175.676 -0.194 RESID 43 (K): CA 55.379 55.379 55.502 -0.123 RESID 43 (K): H 8.783 8.783 7.967 0.816 RESID 44 (V): N 122.139 122.139 121.509 0.630 RESID 44 (V): C 173.472 173.472 173.568 -0.096 RESID 44 (V): CA 59.072 59.072 59.427 -0.355 RESID 44 (V): H 9.287 9.287 8.349 0.938 RESID 45 (E): N 118.524 118.524 121.995 -3.471 RESID 45 (E): C 174.827 174.827 174.614 0.213 RESID 45 (E): CA 54.174 54.174 54.975 -0.801 RESID 45 (E): H 8.566 8.566 7.962 0.604 RESID 46 (V): N 124.904 124.904 123.309 1.595 RESID 46 (V): C 174.608 174.608 174.657 -0.049 RESID 46 (V): CA 60.651 60.651 60.530 0.121 RESID 46 (V): H 8.774 8.774 7.811 0.963 RESID 47 (N): N 126.530 126.530 125.633 0.897 RESID 47 (N): C 174.259 174.259 174.672 -0.413 RESID 47 (N): CA 55.245 55.245 54.270 0.974 RESID 47 (N): H 9.356 9.356 8.882 0.474 RESID 48 (D): N 112.420 112.420 114.616 -2.196 RESID 48 (D): C 174.521 174.521 175.065 -0.544 RESID 48 (D): CA 54.683 54.683 55.528 -0.845 RESID 48 (D): H 8.628 8.628 8.570 0.058 RESID 49 (R): N 120.379 120.379 118.053 2.326 RESID 49 (R): C 174.477 174.477 174.981 -0.504 RESID 49 (R): CA 55.298 55.298 55.120 0.178 RESID 49 (R): H 8.069 8.069 7.912 0.157 RESID 50 (Q): N 118.647 118.647 118.364 0.283 RESID 50 (Q): C 175.963 175.963 175.291 0.672 RESID 50 (Q): CA 53.425 53.425 54.290 -0.865 RESID 50 (Q): H 8.432 8.432 8.342 0.090 RESID 51 (G): N 107.028 107.028 108.010 -0.982 RESID 51 (G): C 170.479 170.479 171.622 -1.143 RESID 51 (G): CA 45.638 45.638 45.484 0.154 RESID 51 (G): H 8.534 8.534 7.754 0.780 RESID 52 (F): N 119.030 119.030 119.861 -0.831 RESID 52 (F): C 175.635 175.635 174.950 0.685 RESID 52 (F): CA 58.724 58.724 55.534 3.190 RESID 52 (F): H 9.098 9.098 7.979 1.119 RESID 53 (V): N 110.897 110.897 115.799 -4.902 RESID 53 (V): CA 58.108 58.108 57.532 0.576 RESID 53 (V): H 8.942 8.942 8.138 0.804 RESID 55 (A): N 129.055 129.055 123.620 5.435 RESID 55 (A): C 178.565 178.565 177.992 0.573 RESID 55 (A): CA 54.629 54.629 54.630 -0.001 RESID 55 (A): H 7.355 7.355 8.645 -1.290 RESID 56 (A): N 113.282 113.282 118.235 -4.953 RESID 56 (A): C 178.214 178.214 178.307 -0.093 RESID 56 (A): CA 52.943 52.943 53.556 -0.613 RESID 56 (A): H 7.750 7.750 7.803 -0.053 RESID 57 (Y): N 116.083 116.083 118.419 -2.336 RESID 57 (Y): C 174.565 174.565 175.149 -0.584 RESID 57 (Y): CA 56.422 56.422 61.305 -4.883 RESID 57 (Y): H 7.611 7.611 7.527 0.084 RESID 58 (V): N 110.965 110.965 107.486 3.479 RESID 58 (V): C 173.647 173.647 173.821 -0.174 RESID 58 (V): CA 58.242 58.242 59.008 -0.766 RESID 58 (V): H 7.301 7.301 7.107 0.194 RESID 59 (K): N 118.586 118.586 123.002 -4.416 RESID 59 (K): C 176.160 176.160 175.690 0.470 RESID 59 (K): CA 54.041 54.041 55.273 -1.232 RESID 59 (K): H 8.515 8.515 8.150 0.365 RESID 60 (K): N 125.734 125.734 125.478 0.256 RESID 60 (K): C 176.793 176.793 176.740 0.053 RESID 60 (K): CA 58.617 58.617 53.779 4.838 RESID 60 (K): H 9.135 9.135 8.498 0.637 RESID 61 (L): N 125.061 125.061 124.580 0.481 RESID 61 (L): C 174.106 174.106 175.668 -1.562 RESID 61 (L): CA 54.977 54.977 54.385 0.592 RESID 61 (L): H 8.384 8.384 8.435 -0.051 N HA C CA CB H RESID 3 (E): -2.086 ----- 1.924 -0.675 ----- 0.032 RESID 4 (T): -1.966 ----- 1.513 -0.625 ----- -0.208 RESID 5 (G): 0.673 ----- 0.695 -0.412 ----- -0.302 RESID 6 (K): -3.195 ----- -0.141 1.083 ----- 0.233 RESID 7 (E): -3.456 ----- -0.547 -0.505 ----- -0.345 RESID 8 (L): 1.979 ----- 2.569 -1.028 ----- 0.078 RESID 9 (V): -3.122 ----- ----- -2.393 ----- 0.278 RESID 10 (L): -2.784 ----- 1.225 -0.839 ----- 0.641 RESID 11 (A): 3.622 ----- 1.038 0.667 ----- 0.242 RESID 12 (L): 1.792 ----- -1.369 -0.913 ----- 0.219 RESID 13 (Y): -4.295 ----- 0.228 -2.083 ----- -0.712 RESID 14 (D): -2.915 ----- 1.450 -0.556 ----- 0.130 RESID 15 (Y): -2.994 ----- -1.375 3.182 ----- 0.613 RESID 16 (Q): 7.911 ----- 2.057 -1.724 ----- -1.330 RESID 17 (E): -1.087 ----- 0.770 -0.510 ----- -0.651 RESID 18 (K): 2.035 ----- 1.005 -2.053 ----- 0.162 RESID 19 (S): 0.906 ----- ----- 1.640 ----- -0.726 RESID 21 (R): -3.585 ----- 0.392 -0.468 ----- -0.395 RESID 22 (E): 5.448 ----- 0.510 0.008 ----- 0.004 RESID 23 (V): -1.364 ----- -2.065 -0.419 ----- -0.747 RESID 24 (T): 4.152 ----- 0.361 0.965 ----- -0.869 RESID 25 (M): -1.421 ----- -0.753 -0.133 ----- 0.728 RESID 26 (K): 0.855 ----- -1.196 -1.875 ----- 0.328 RESID 27 (K): -2.120 ----- -0.105 0.257 ----- 0.230 RESID 28 (G): 0.678 ----- -0.622 -0.086 ----- 0.361 RESID 29 (D): -1.624 ----- -1.097 -0.030 ----- 0.470 RESID 30 (I): 1.344 ----- 1.091 -0.442 ----- -0.135 RESID 31 (L): -1.749 ----- 0.305 0.268 ----- -0.066 RESID 32 (T): 1.737 ----- 0.113 2.054 ----- -0.178 RESID 33 (L): 4.084 ----- -0.862 0.426 ----- 0.489 RESID 34 (L): 3.544 ----- 0.972 0.134 ----- 0.286 RESID 35 (N): -3.313 ----- 1.449 1.985 ----- -0.046 RESID 36 (S): 8.299 ----- -0.088 -0.609 ----- 0.687 RESID 37 (T): -0.916 ----- 0.179 4.267 ----- 0.127 RESID 38 (N): 1.102 ----- -1.214 -0.028 ----- 0.384 RESID 39 (K): -1.296 ----- -0.802 -0.829 ----- -0.178 RESID 40 (D): -3.544 ----- 1.058 -0.025 ----- -0.476 RESID 41 (W): 3.310 ----- -1.351 -0.211 ----- 0.388 RESID 42 (W): -2.173 ----- -0.562 -1.970 ----- 1.108 RESID 43 (K): -0.744 ----- -0.194 -0.123 ----- 0.816 RESID 44 (V): 0.630 ----- -0.096 -0.355 ----- 0.938 RESID 45 (E): -3.471 ----- 0.213 -0.801 ----- 0.604 RESID 46 (V): 1.595 ----- -0.049 0.121 ----- 0.963 RESID 47 (N): 0.897 ----- -0.413 0.974 ----- 0.474 RESID 48 (D): -2.196 ----- -0.544 -0.845 ----- 0.058 RESID 49 (R): 2.326 ----- -0.504 0.178 ----- 0.157 RESID 50 (Q): 0.283 ----- 0.672 -0.865 ----- 0.090 RESID 51 (G): -0.982 ----- -1.143 0.154 ----- 0.780 RESID 52 (F): -0.831 ----- 0.685 3.190 ----- 1.119 RESID 53 (V): -4.902 ----- ----- 0.576 ----- 0.804 RESID 55 (A): 5.435 ----- 0.573 -0.001 ----- -1.290 RESID 56 (A): -4.953 ----- -0.093 -0.613 ----- -0.053 RESID 57 (Y): -2.336 ----- -0.584 -4.883 ----- 0.084 RESID 58 (V): 3.479 ----- -0.174 -0.766 ----- 0.194 RESID 59 (K): -4.416 ----- 0.470 -1.232 ----- 0.365 RESID 60 (K): 0.256 ----- 0.053 4.838 ----- 0.637 RESID 61 (L): 0.481 ----- -1.562 0.592 ----- -0.051 DATA CS_STAT_INFO N RMS: 3.045 ppm Count: 58 Average Difference: 0.120 +/- 3.070 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.995 ppm Count: 55 Average Difference: -0.095 +/- 0.999 ppm DATA CS_STAT_INFO CA RMS: 1.536 ppm Count: 58 Average Difference: 0.081 +/- 1.547 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 58 Average Difference: -0.135 +/- 0.540 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.220 123.220 118.300 4.920 RESID 2 (D): C 175.703 175.703 174.703 1.000 RESID 2 (D): CA 54.041 54.041 55.020 -0.979 RESID 2 (D): H 8.738 8.738 7.843 0.895 RESID 3 (E): N 121.895 121.895 118.439 3.456 RESID 3 (E): C 176.480 176.480 175.602 0.878 RESID 3 (E): CA 56.128 56.128 57.323 -1.195 RESID 3 (E): H 8.570 8.570 8.942 -0.372 RESID 4 (T): N 114.607 114.607 109.708 4.899 RESID 4 (T): C 175.417 175.417 173.545 1.872 RESID 4 (T): CA 62.685 62.685 61.360 1.325 RESID 4 (T): H 8.176 8.176 7.993 0.183 RESID 5 (G): N 111.430 111.430 108.618 2.812 RESID 5 (G): C 173.777 173.777 172.680 1.097 RESID 5 (G): CA 45.560 45.560 45.410 0.150 RESID 5 (G): H 8.344 8.344 7.885 0.459 RESID 6 (K): N 119.850 119.850 121.558 -1.708 RESID 6 (K): C 176.049 176.049 175.937 0.112 RESID 6 (K): CA 55.914 55.914 55.555 0.359 RESID 6 (K): H 7.903 7.903 7.816 0.087 RESID 7 (E): N 123.025 123.025 117.875 5.150 RESID 7 (E): C 174.172 174.172 174.156 0.016 RESID 7 (E): CA 55.459 55.459 56.745 -1.286 RESID 7 (E): H 8.562 8.562 8.876 -0.314 RESID 8 (L): N 123.147 123.147 118.051 5.096 RESID 8 (L): C 177.495 177.495 174.917 2.578 RESID 8 (L): CA 53.425 53.425 53.608 -0.183 RESID 8 (L): H 8.292 8.292 7.378 0.914 RESID 9 (V): N 111.799 111.799 116.587 -4.788 RESID 9 (V): CA 57.894 57.894 60.414 -2.520 RESID 9 (V): H 9.051 9.051 8.084 0.967 RESID 10 (L): N 123.127 123.127 126.059 -2.932 RESID 10 (L): C 176.729 176.729 174.754 1.975 RESID 10 (L): CA 52.489 52.489 52.431 0.058 RESID 10 (L): H 8.864 8.864 8.473 0.391 RESID 11 (A): N 126.907 126.907 125.775 1.132 RESID 11 (A): C 178.406 178.406 177.010 1.396 RESID 11 (A): CA 52.515 52.515 51.680 0.835 RESID 11 (A): H 8.988 8.988 8.929 0.059 RESID 12 (L): N 127.694 127.694 125.728 1.966 RESID 12 (L): C 175.046 175.046 176.153 -1.107 RESID 12 (L): CA 55.727 55.727 55.882 -0.154 RESID 12 (L): H 9.136 9.136 8.806 0.330 RESID 13 (Y): N 111.415 111.415 117.876 -6.461 RESID 13 (Y): C 173.844 173.844 174.475 -0.631 RESID 13 (Y): CA 54.656 54.656 56.196 -1.540 RESID 13 (Y): H 6.979 6.979 7.807 -0.828 RESID 14 (D): N 117.591 117.591 124.442 -6.851 RESID 14 (D): C 176.140 176.140 174.436 1.704 RESID 14 (D): CA 54.522 54.522 55.299 -0.777 RESID 14 (D): H 8.260 8.260 8.583 -0.323 RESID 15 (Y): N 119.917 119.917 123.103 -3.186 RESID 15 (Y): C 172.859 172.859 173.819 -0.960 RESID 15 (Y): CA 59.661 59.661 57.157 2.504 RESID 15 (Y): H 8.580 8.580 8.781 -0.201 RESID 16 (Q): N 127.024 127.024 118.087 8.937 RESID 16 (Q): C 176.377 176.377 174.340 2.037 RESID 16 (Q): CA 53.666 53.666 54.116 -0.450 RESID 16 (Q): H 7.450 7.450 7.834 -0.384 RESID 17 (E): N 122.837 122.837 122.840 -0.003 RESID 17 (E): C 176.140 176.140 175.862 0.278 RESID 17 (E): CA 56.075 56.075 57.001 -0.925 RESID 17 (E): H 7.899 7.899 8.678 -0.779 RESID 18 (K): N 120.622 120.622 124.307 -3.685 RESID 18 (K): C 176.267 176.267 175.022 1.245 RESID 18 (K): CA 55.245 55.245 56.140 -0.895 RESID 18 (K): H 8.649 8.649 8.495 0.154 RESID 19 (S): N 115.184 115.184 112.888 2.296 RESID 19 (S): CA 56.824 56.824 56.130 0.694 RESID 19 (S): H 7.552 7.552 7.483 0.069 RESID 21 (R): N 113.440 113.440 117.678 -4.238 RESID 21 (R): C 176.638 176.638 176.142 0.496 RESID 21 (R): CA 56.208 56.208 56.389 -0.181 RESID 21 (R): H 7.596 7.596 8.066 -0.470 RESID 22 (E): N 121.392 121.392 117.847 3.545 RESID 22 (E): C 174.500 174.500 176.548 -2.048 RESID 22 (E): CA 55.352 55.352 57.178 -1.827 RESID 22 (E): H 7.746 7.746 7.690 0.056 RESID 23 (V): N 114.115 114.115 120.122 -6.007 RESID 23 (V): C 172.337 172.337 175.050 -2.713 RESID 23 (V): CA 59.875 59.875 61.114 -1.239 RESID 23 (V): H 7.318 7.318 8.468 -1.150 RESID 24 (T): N 118.996 118.996 119.248 -0.252 RESID 24 (T): C 174.451 174.451 173.331 1.120 RESID 24 (T): CA 61.641 61.641 61.485 0.156 RESID 24 (T): H 7.324 7.324 8.317 -0.993 RESID 25 (M): N 121.901 121.901 121.411 0.490 RESID 25 (M): C 173.931 173.931 173.991 -0.060 RESID 25 (M): CA 54.389 54.389 54.478 -0.089 RESID 25 (M): H 9.432 9.432 8.125 1.307 RESID 26 (K): N 124.169 124.169 122.016 2.153 RESID 26 (K): C 175.002 175.002 176.198 -1.196 RESID 26 (K): CA 53.666 53.666 54.892 -1.226 RESID 26 (K): H 8.634 8.634 8.707 -0.073 RESID 27 (K): N 122.603 122.603 124.353 -1.750 RESID 27 (K): C 177.318 177.318 177.250 0.068 RESID 27 (K): CA 58.644 58.644 57.914 0.730 RESID 27 (K): H 8.919 8.919 9.075 -0.156 RESID 28 (G): N 115.585 115.585 112.794 2.791 RESID 28 (G): C 174.193 174.193 174.628 -0.435 RESID 28 (G): CA 44.888 44.888 45.208 -0.320 RESID 28 (G): H 8.732 8.732 9.041 -0.309 RESID 29 (D): N 121.770 121.770 122.930 -1.160 RESID 29 (D): C 174.281 174.281 175.568 -1.287 RESID 29 (D): CA 55.486 55.486 53.993 1.493 RESID 29 (D): H 8.388 8.388 7.868 0.520 RESID 30 (I): N 120.469 120.469 115.068 5.401 RESID 30 (I): C 176.356 176.356 174.730 1.626 RESID 30 (I): CA 60.249 60.249 59.561 0.688 RESID 30 (I): H 8.033 8.033 8.051 -0.018 RESID 31 (L): N 127.129 127.129 124.654 2.475 RESID 31 (L): C 175.745 175.745 176.051 -0.306 RESID 31 (L): CA 53.907 53.907 53.315 0.592 RESID 31 (L): H 9.223 9.223 9.068 0.155 RESID 32 (T): N 117.055 117.055 114.607 2.448 RESID 32 (T): C 173.844 173.844 173.426 0.418 RESID 32 (T): CA 63.247 63.247 60.865 2.382 RESID 32 (T): H 8.360 8.360 8.593 -0.233 RESID 33 (L): N 128.815 128.815 125.960 2.855 RESID 33 (L): C 174.718 174.718 175.643 -0.925 RESID 33 (L): CA 54.870 54.870 54.917 -0.047 RESID 33 (L): H 8.937 8.937 8.737 0.200 RESID 34 (L): N 126.230 126.230 127.054 -0.824 RESID 34 (L): C 177.689 177.689 176.129 1.560 RESID 34 (L): CA 55.218 55.218 55.559 -0.341 RESID 34 (L): H 8.929 8.929 8.660 0.269 RESID 35 (N): N 113.879 113.879 117.984 -4.105 RESID 35 (N): C 174.565 174.565 174.394 0.171 RESID 35 (N): CA 54.576 54.576 52.484 2.092 RESID 35 (N): H 7.489 7.489 7.713 -0.224 RESID 36 (S): N 123.684 123.684 119.128 4.556 RESID 36 (S): C 173.503 173.503 175.238 -1.735 RESID 36 (S): CA 56.904 56.904 57.826 -0.922 RESID 36 (S): H 9.086 9.086 8.657 0.429 RESID 37 (T): N 115.012 115.012 117.675 -2.663 RESID 37 (T): C 175.417 175.417 175.257 0.160 RESID 37 (T): CA 65.521 65.521 64.400 1.121 RESID 37 (T): H 8.071 8.071 8.226 -0.155 RESID 38 (N): N 122.517 122.517 116.554 5.963 RESID 38 (N): C 174.696 174.696 173.864 0.832 RESID 38 (N): CA 53.479 53.479 52.332 1.147 RESID 38 (N): H 8.595 8.595 7.863 0.732 RESID 39 (K): N 120.851 120.851 119.540 1.311 RESID 39 (K): C 176.444 176.444 176.948 -0.504 RESID 39 (K): CA 58.403 58.403 58.206 0.197 RESID 39 (K): H 8.416 8.416 8.683 -0.267 RESID 40 (D): N 114.427 114.427 118.120 -3.693 RESID 40 (D): C 176.960 176.960 174.670 2.290 RESID 40 (D): CA 55.352 55.352 55.441 -0.089 RESID 40 (D): H 8.085 8.085 8.110 -0.025 RESID 41 (W): N 122.708 122.708 118.962 3.746 RESID 41 (W): C 174.303 174.303 174.092 0.211 RESID 41 (W): CA 56.208 56.208 56.784 -0.576 RESID 41 (W): H 8.096 8.096 7.486 0.610 RESID 42 (W): N 124.707 124.707 123.427 1.280 RESID 42 (W): C 174.303 174.303 174.229 0.074 RESID 42 (W): CA 53.987 53.987 54.427 -0.440 RESID 42 (W): H 9.245 9.245 7.983 1.262 RESID 43 (K): N 124.005 124.005 120.406 3.599 RESID 43 (K): C 175.482 175.482 175.872 -0.390 RESID 43 (K): CA 55.379 55.379 55.353 0.026 RESID 43 (K): H 8.783 8.783 8.073 0.710 RESID 44 (V): N 122.139 122.139 118.748 3.391 RESID 44 (V): C 173.472 173.472 173.926 -0.454 RESID 44 (V): CA 59.072 59.072 59.587 -0.515 RESID 44 (V): H 9.287 9.287 8.149 1.138 RESID 45 (E): N 118.524 118.524 121.189 -2.665 RESID 45 (E): C 174.827 174.827 175.668 -0.841 RESID 45 (E): CA 54.174 54.174 54.411 -0.237 RESID 45 (E): H 8.566 8.566 7.971 0.595 RESID 46 (V): N 124.904 124.904 126.294 -1.390 RESID 46 (V): C 174.608 174.608 174.932 -0.324 RESID 46 (V): CA 60.651 60.651 61.490 -0.839 RESID 46 (V): H 8.774 8.774 7.928 0.846 RESID 47 (N): N 126.530 126.530 124.023 2.507 RESID 47 (N): C 174.259 174.259 174.343 -0.084 RESID 47 (N): CA 55.245 55.245 53.862 1.383 RESID 47 (N): H 9.356 9.356 8.809 0.547 RESID 48 (D): N 112.420 112.420 114.293 -1.873 RESID 48 (D): C 174.521 174.521 175.959 -1.438 RESID 48 (D): CA 54.683 54.683 55.267 -0.584 RESID 48 (D): H 8.628 8.628 8.540 0.088 RESID 49 (R): N 120.379 120.379 118.024 2.355 RESID 49 (R): C 174.477 174.477 173.993 0.484 RESID 49 (R): CA 55.298 55.298 55.120 0.178 RESID 49 (R): H 8.069 8.069 7.807 0.262 RESID 50 (Q): N 118.647 118.647 120.220 -1.573 RESID 50 (Q): C 175.963 175.963 174.447 1.516 RESID 50 (Q): CA 53.425 53.425 53.998 -0.573 RESID 50 (Q): H 8.432 8.432 8.339 0.093 RESID 51 (G): N 107.028 107.028 107.280 -0.252 RESID 51 (G): C 170.479 170.479 172.024 -1.545 RESID 51 (G): CA 45.638 45.638 45.656 -0.018 RESID 51 (G): H 8.534 8.534 8.238 0.296 RESID 52 (F): N 119.030 119.030 120.786 -1.756 RESID 52 (F): C 175.635 175.635 174.903 0.732 RESID 52 (F): CA 58.724 58.724 59.053 -0.329 RESID 52 (F): H 9.098 9.098 8.294 0.804 RESID 53 (V): N 110.897 110.897 126.348 -15.451 RESID 53 (V): CA 58.108 58.108 58.889 -0.781 RESID 53 (V): H 8.942 8.942 8.628 0.314 RESID 55 (A): N 129.055 129.055 127.822 1.233 RESID 55 (A): C 178.565 178.565 178.576 -0.011 RESID 55 (A): CA 54.629 54.629 54.284 0.345 RESID 55 (A): H 7.355 7.355 7.557 -0.202 RESID 56 (A): N 113.282 113.282 118.611 -5.329 RESID 56 (A): C 178.214 178.214 178.116 0.098 RESID 56 (A): CA 52.943 52.943 53.804 -0.862 RESID 56 (A): H 7.750 7.750 7.690 0.060 RESID 57 (Y): N 116.083 116.083 117.182 -1.099 RESID 57 (Y): C 174.565 174.565 174.857 -0.292 RESID 57 (Y): CA 56.422 56.422 59.800 -3.378 RESID 57 (Y): H 7.611 7.611 7.477 0.134 RESID 58 (V): N 110.965 110.965 110.428 0.537 RESID 58 (V): C 173.647 173.647 174.541 -0.894 RESID 58 (V): CA 58.242 58.242 59.293 -1.051 RESID 58 (V): H 7.301 7.301 7.184 0.117 RESID 59 (K): N 118.586 118.586 118.288 0.298 RESID 59 (K): C 176.160 176.160 175.078 1.082 RESID 59 (K): CA 54.041 54.041 54.921 -0.880 RESID 59 (K): H 8.515 8.515 8.021 0.494 RESID 60 (K): N 125.734 125.734 122.322 3.412 RESID 60 (K): C 176.793 176.793 176.619 0.174 RESID 60 (K): CA 58.617 58.617 57.244 1.373 RESID 60 (K): H 9.135 9.135 8.476 0.659 RESID 61 (L): N 125.061 125.061 122.211 2.850 RESID 61 (L): C 174.106 174.106 177.319 -3.213 RESID 61 (L): CA 54.977 54.977 56.728 -1.751 RESID 61 (L): H 8.384 8.384 8.641 -0.257 N HA C CA CB H RESID 3 (E): 3.456 ----- 0.878 -1.195 ----- -0.372 RESID 4 (T): 4.899 ----- 1.872 1.325 ----- 0.183 RESID 5 (G): 2.812 ----- 1.097 0.150 ----- 0.459 RESID 6 (K): -1.708 ----- 0.112 0.359 ----- 0.087 RESID 7 (E): 5.150 ----- 0.016 -1.286 ----- -0.314 RESID 8 (L): 5.096 ----- 2.578 -0.183 ----- 0.914 RESID 9 (V): -4.788 ----- ----- -2.520 ----- 0.967 RESID 10 (L): -2.932 ----- 1.975 0.058 ----- 0.391 RESID 11 (A): 1.132 ----- 1.396 0.835 ----- 0.059 RESID 12 (L): 1.966 ----- -1.107 -0.154 ----- 0.330 RESID 13 (Y): -6.461 ----- -0.631 -1.540 ----- -0.828 RESID 14 (D): -6.851 ----- 1.704 -0.777 ----- -0.323 RESID 15 (Y): -3.186 ----- -0.960 2.504 ----- -0.201 RESID 16 (Q): 8.937 ----- 2.037 -0.450 ----- -0.384 RESID 17 (E): -0.003 ----- 0.278 -0.925 ----- -0.779 RESID 18 (K): -3.685 ----- 1.245 -0.895 ----- 0.154 RESID 19 (S): 2.296 ----- ----- 0.694 ----- 0.069 RESID 21 (R): -4.238 ----- 0.496 -0.181 ----- -0.470 RESID 22 (E): 3.545 ----- -2.048 -1.827 ----- 0.056 RESID 23 (V): -6.007 ----- -2.713 -1.239 ----- -1.150 RESID 24 (T): -0.252 ----- 1.120 0.156 ----- -0.993 RESID 25 (M): 0.490 ----- -0.060 -0.089 ----- 1.307 RESID 26 (K): 2.153 ----- -1.196 -1.226 ----- -0.073 RESID 27 (K): -1.750 ----- 0.068 0.730 ----- -0.156 RESID 28 (G): 2.791 ----- -0.435 -0.320 ----- -0.309 RESID 29 (D): -1.160 ----- -1.287 1.493 ----- 0.520 RESID 30 (I): 5.401 ----- 1.626 0.688 ----- -0.018 RESID 31 (L): 2.475 ----- -0.306 0.592 ----- 0.155 RESID 32 (T): 2.448 ----- 0.418 2.382 ----- -0.233 RESID 33 (L): 2.855 ----- -0.925 -0.047 ----- 0.200 RESID 34 (L): -0.824 ----- 1.560 -0.341 ----- 0.269 RESID 35 (N): -4.105 ----- 0.171 2.092 ----- -0.224 RESID 36 (S): 4.556 ----- -1.735 -0.922 ----- 0.429 RESID 37 (T): -2.663 ----- 0.160 1.121 ----- -0.155 RESID 38 (N): 5.963 ----- 0.832 1.147 ----- 0.732 RESID 39 (K): 1.311 ----- -0.504 0.197 ----- -0.267 RESID 40 (D): -3.693 ----- 2.290 -0.089 ----- -0.025 RESID 41 (W): 3.746 ----- 0.211 -0.576 ----- 0.610 RESID 42 (W): 1.280 ----- 0.074 -0.440 ----- 1.262 RESID 43 (K): 3.599 ----- -0.390 0.026 ----- 0.710 RESID 44 (V): 3.391 ----- -0.454 -0.515 ----- 1.138 RESID 45 (E): -2.665 ----- -0.841 -0.237 ----- 0.595 RESID 46 (V): -1.390 ----- -0.324 -0.839 ----- 0.846 RESID 47 (N): 2.507 ----- -0.084 1.383 ----- 0.547 RESID 48 (D): -1.873 ----- -1.438 -0.584 ----- 0.088 RESID 49 (R): 2.355 ----- 0.484 0.178 ----- 0.262 RESID 50 (Q): -1.573 ----- 1.516 -0.573 ----- 0.093 RESID 51 (G): -0.252 ----- -1.545 -0.018 ----- 0.296 RESID 52 (F): -1.756 ----- 0.732 -0.329 ----- 0.804 RESID 53 (V): -15.451 ----- ----- -0.781 ----- 0.314 RESID 55 (A): 1.233 ----- -0.011 0.345 ----- -0.202 RESID 56 (A): -5.329 ----- 0.098 -0.862 ----- 0.060 RESID 57 (Y): -1.099 ----- -0.292 -3.378 ----- 0.134 RESID 58 (V): 0.537 ----- -0.894 -1.051 ----- 0.117 RESID 59 (K): 0.298 ----- 1.082 -0.880 ----- 0.494 RESID 60 (K): 3.412 ----- 0.174 1.373 ----- 0.659 RESID 61 (L): 2.850 ----- -3.213 -1.751 ----- -0.257 DATA CS_STAT_INFO N RMS: 4.041 ppm Count: 58 Average Difference: -0.244 +/- 4.069 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.230 ppm Count: 55 Average Difference: -0.107 +/- 1.236 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 58 Average Difference: 0.175 +/- 1.113 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 58 Average Difference: -0.163 +/- 0.529 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.220 123.220 119.923 3.297 RESID 2 (D): C 175.703 175.703 175.192 0.511 RESID 2 (D): CA 54.041 54.041 53.669 0.372 RESID 2 (D): H 8.738 8.738 8.419 0.319 RESID 3 (E): N 121.895 121.895 119.038 2.857 RESID 3 (E): C 176.480 176.480 175.002 1.478 RESID 3 (E): CA 56.128 56.128 56.871 -0.743 RESID 3 (E): H 8.570 8.570 8.776 -0.206 RESID 4 (T): N 114.607 114.607 112.170 2.437 RESID 4 (T): C 175.417 175.417 172.917 2.500 RESID 4 (T): CA 62.685 62.685 61.937 0.748 RESID 4 (T): H 8.176 8.176 7.760 0.416 RESID 5 (G): N 111.430 111.430 112.327 -0.897 RESID 5 (G): C 173.777 173.777 172.577 1.200 RESID 5 (G): CA 45.560 45.560 45.106 0.454 RESID 5 (G): H 8.344 8.344 8.282 0.062 RESID 6 (K): N 119.850 119.850 121.638 -1.788 RESID 6 (K): C 176.049 176.049 176.356 -0.307 RESID 6 (K): CA 55.914 55.914 55.436 0.478 RESID 6 (K): H 7.903 7.903 7.711 0.192 RESID 7 (E): N 123.025 123.025 117.219 5.806 RESID 7 (E): C 174.172 174.172 174.662 -0.490 RESID 7 (E): CA 55.459 55.459 57.148 -1.689 RESID 7 (E): H 8.562 8.562 8.785 -0.223 RESID 8 (L): N 123.147 123.147 118.781 4.366 RESID 8 (L): C 177.495 177.495 174.818 2.677 RESID 8 (L): CA 53.425 53.425 53.765 -0.340 RESID 8 (L): H 8.292 8.292 7.470 0.822 RESID 9 (V): N 111.799 111.799 118.823 -7.024 RESID 9 (V): CA 57.894 57.894 59.694 -1.800 RESID 9 (V): H 9.051 9.051 8.287 0.764 RESID 10 (L): N 123.127 123.127 125.121 -1.994 RESID 10 (L): C 176.729 176.729 175.628 1.101 RESID 10 (L): CA 52.489 52.489 53.148 -0.659 RESID 10 (L): H 8.864 8.864 8.917 -0.053 RESID 11 (A): N 126.907 126.907 123.227 3.680 RESID 11 (A): C 178.406 178.406 177.943 0.463 RESID 11 (A): CA 52.515 52.515 51.684 0.831 RESID 11 (A): H 8.988 8.988 8.576 0.412 RESID 12 (L): N 127.694 127.694 126.850 0.844 RESID 12 (L): C 175.046 175.046 176.539 -1.493 RESID 12 (L): CA 55.727 55.727 57.585 -1.858 RESID 12 (L): H 9.136 9.136 8.841 0.295 RESID 13 (Y): N 111.415 111.415 115.368 -3.953 RESID 13 (Y): C 173.844 173.844 174.294 -0.450 RESID 13 (Y): CA 54.656 54.656 58.869 -4.213 RESID 13 (Y): H 6.979 6.979 7.958 -0.979 RESID 14 (D): N 117.591 117.591 116.414 1.177 RESID 14 (D): C 176.140 176.140 174.831 1.309 RESID 14 (D): CA 54.522 54.522 54.557 -0.035 RESID 14 (D): H 8.260 8.260 7.623 0.637 RESID 15 (Y): N 119.917 119.917 124.016 -4.099 RESID 15 (Y): C 172.859 172.859 175.313 -2.454 RESID 15 (Y): CA 59.661 59.661 59.582 0.079 RESID 15 (Y): H 8.580 8.580 8.770 -0.190 RESID 16 (Q): N 127.024 127.024 116.192 10.832 RESID 16 (Q): C 176.377 176.377 174.215 2.162 RESID 16 (Q): CA 53.666 53.666 54.940 -1.274 RESID 16 (Q): H 7.450 7.450 8.703 -1.253 RESID 17 (E): N 122.837 122.837 120.620 2.217 RESID 17 (E): C 176.140 176.140 176.334 -0.194 RESID 17 (E): CA 56.075 56.075 54.994 1.081 RESID 17 (E): H 7.899 7.899 8.639 -0.740 RESID 18 (K): N 120.622 120.622 126.007 -5.385 RESID 18 (K): C 176.267 176.267 175.472 0.795 RESID 18 (K): CA 55.245 55.245 56.008 -0.763 RESID 18 (K): H 8.649 8.649 9.159 -0.510 RESID 19 (S): N 115.184 115.184 113.519 1.665 RESID 19 (S): CA 56.824 56.824 55.894 0.930 RESID 19 (S): H 7.552 7.552 7.530 0.022 RESID 21 (R): N 113.440 113.440 118.185 -4.745 RESID 21 (R): C 176.638 176.638 176.633 0.005 RESID 21 (R): CA 56.208 56.208 56.650 -0.442 RESID 21 (R): H 7.596 7.596 8.365 -0.769 RESID 22 (E): N 121.392 121.392 119.097 2.295 RESID 22 (E): C 174.500 174.500 175.173 -0.673 RESID 22 (E): CA 55.352 55.352 56.910 -1.558 RESID 22 (E): H 7.746 7.746 7.769 -0.023 RESID 23 (V): N 114.115 114.115 112.637 1.478 RESID 23 (V): C 172.337 172.337 174.798 -2.461 RESID 23 (V): CA 59.875 59.875 60.482 -0.607 RESID 23 (V): H 7.318 7.318 8.138 -0.820 RESID 24 (T): N 118.996 118.996 119.629 -0.633 RESID 24 (T): C 174.451 174.451 173.983 0.468 RESID 24 (T): CA 61.641 61.641 61.448 0.193 RESID 24 (T): H 7.324 7.324 8.330 -1.006 RESID 25 (M): N 121.901 121.901 124.550 -2.649 RESID 25 (M): C 173.931 173.931 174.826 -0.895 RESID 25 (M): CA 54.389 54.389 53.950 0.438 RESID 25 (M): H 9.432 9.432 8.424 1.008 RESID 26 (K): N 124.169 124.169 120.046 4.123 RESID 26 (K): C 175.002 175.002 176.669 -1.667 RESID 26 (K): CA 53.666 53.666 55.380 -1.714 RESID 26 (K): H 8.634 8.634 8.493 0.141 RESID 27 (K): N 122.603 122.603 122.362 0.241 RESID 27 (K): C 177.318 177.318 177.221 0.097 RESID 27 (K): CA 58.644 58.644 58.454 0.190 RESID 27 (K): H 8.919 8.919 8.251 0.668 RESID 28 (G): N 115.585 115.585 115.099 0.486 RESID 28 (G): C 174.193 174.193 174.474 -0.281 RESID 28 (G): CA 44.888 44.888 44.661 0.227 RESID 28 (G): H 8.732 8.732 8.682 0.050 RESID 29 (D): N 121.770 121.770 121.284 0.486 RESID 29 (D): C 174.281 174.281 175.764 -1.483 RESID 29 (D): CA 55.486 55.486 55.225 0.261 RESID 29 (D): H 8.388 8.388 7.827 0.561 RESID 30 (I): N 120.469 120.469 119.543 0.926 RESID 30 (I): C 176.356 176.356 174.644 1.712 RESID 30 (I): CA 60.249 60.249 59.650 0.599 RESID 30 (I): H 8.033 8.033 8.220 -0.187 RESID 31 (L): N 127.129 127.129 126.625 0.504 RESID 31 (L): C 175.745 175.745 175.957 -0.212 RESID 31 (L): CA 53.907 53.907 53.357 0.550 RESID 31 (L): H 9.223 9.223 9.082 0.141 RESID 32 (T): N 117.055 117.055 116.355 0.700 RESID 32 (T): C 173.844 173.844 173.688 0.156 RESID 32 (T): CA 63.247 63.247 61.089 2.158 RESID 32 (T): H 8.360 8.360 8.351 0.009 RESID 33 (L): N 128.815 128.815 128.027 0.788 RESID 33 (L): C 174.718 174.718 175.965 -1.247 RESID 33 (L): CA 54.870 54.870 54.193 0.677 RESID 33 (L): H 8.937 8.937 8.210 0.727 RESID 34 (L): N 126.230 126.230 127.308 -1.078 RESID 34 (L): C 177.689 177.689 176.221 1.468 RESID 34 (L): CA 55.218 55.218 55.409 -0.191 RESID 34 (L): H 8.929 8.929 8.284 0.645 RESID 35 (N): N 113.879 113.879 115.141 -1.262 RESID 35 (N): C 174.565 174.565 173.481 1.084 RESID 35 (N): CA 54.576 54.576 53.077 1.499 RESID 35 (N): H 7.489 7.489 7.557 -0.068 RESID 36 (S): N 123.684 123.684 120.929 2.755 RESID 36 (S): C 173.503 173.503 175.259 -1.756 RESID 36 (S): CA 56.904 56.904 57.233 -0.329 RESID 36 (S): H 9.086 9.086 8.706 0.380 RESID 37 (T): N 115.012 115.012 117.749 -2.737 RESID 37 (T): C 175.417 175.417 175.537 -0.120 RESID 37 (T): CA 65.521 65.521 64.565 0.956 RESID 37 (T): H 8.071 8.071 8.277 -0.206 RESID 38 (N): N 122.517 122.517 121.047 1.470 RESID 38 (N): C 174.696 174.696 175.408 -0.712 RESID 38 (N): CA 53.479 53.479 52.424 1.055 RESID 38 (N): H 8.595 8.595 8.255 0.340 RESID 39 (K): N 120.851 120.851 120.619 0.232 RESID 39 (K): C 176.444 176.444 176.430 0.014 RESID 39 (K): CA 58.403 58.403 57.661 0.742 RESID 39 (K): H 8.416 8.416 8.577 -0.161 RESID 40 (D): N 114.427 114.427 118.733 -4.306 RESID 40 (D): C 176.960 176.960 175.067 1.893 RESID 40 (D): CA 55.352 55.352 55.683 -0.331 RESID 40 (D): H 8.085 8.085 7.954 0.131 RESID 41 (W): N 122.708 122.708 119.094 3.614 RESID 41 (W): C 174.303 174.303 174.415 -0.112 RESID 41 (W): CA 56.208 56.208 56.452 -0.244 RESID 41 (W): H 8.096 8.096 7.251 0.845 RESID 42 (W): N 124.707 124.707 123.328 1.379 RESID 42 (W): C 174.303 174.303 174.918 -0.615 RESID 42 (W): CA 53.987 53.987 55.144 -1.157 RESID 42 (W): H 9.245 9.245 8.137 1.108 RESID 43 (K): N 124.005 124.005 120.680 3.325 RESID 43 (K): C 175.482 175.482 174.437 1.045 RESID 43 (K): CA 55.379 55.379 54.911 0.468 RESID 43 (K): H 8.783 8.783 8.356 0.427 RESID 44 (V): N 122.139 122.139 118.963 3.176 RESID 44 (V): C 173.472 173.472 174.275 -0.803 RESID 44 (V): CA 59.072 59.072 59.551 -0.479 RESID 44 (V): H 9.287 9.287 8.513 0.774 RESID 45 (E): N 118.524 118.524 120.484 -1.960 RESID 45 (E): C 174.827 174.827 174.358 0.469 RESID 45 (E): CA 54.174 54.174 55.333 -1.159 RESID 45 (E): H 8.566 8.566 7.972 0.594 RESID 46 (V): N 124.904 124.904 122.433 2.471 RESID 46 (V): C 174.608 174.608 174.675 -0.067 RESID 46 (V): CA 60.651 60.651 61.270 -0.619 RESID 46 (V): H 8.774 8.774 7.847 0.927 RESID 47 (N): N 126.530 126.530 125.277 1.253 RESID 47 (N): C 174.259 174.259 174.411 -0.152 RESID 47 (N): CA 55.245 55.245 54.111 1.134 RESID 47 (N): H 9.356 9.356 8.608 0.748 RESID 48 (D): N 112.420 112.420 115.255 -2.835 RESID 48 (D): C 174.521 174.521 174.784 -0.263 RESID 48 (D): CA 54.683 54.683 55.143 -0.460 RESID 48 (D): H 8.628 8.628 8.354 0.274 RESID 49 (R): N 120.379 120.379 117.885 2.494 RESID 49 (R): C 174.477 174.477 174.697 -0.220 RESID 49 (R): CA 55.298 55.298 54.885 0.414 RESID 49 (R): H 8.069 8.069 8.042 0.027 RESID 50 (Q): N 118.647 118.647 118.456 0.191 RESID 50 (Q): C 175.963 175.963 174.567 1.396 RESID 50 (Q): CA 53.425 53.425 54.207 -0.782 RESID 50 (Q): H 8.432 8.432 8.401 0.031 RESID 51 (G): N 107.028 107.028 109.127 -2.099 RESID 51 (G): C 170.479 170.479 172.751 -2.272 RESID 51 (G): CA 45.638 45.638 44.517 1.121 RESID 51 (G): H 8.534 8.534 8.145 0.389 RESID 52 (F): N 119.030 119.030 119.653 -0.623 RESID 52 (F): C 175.635 175.635 173.372 2.263 RESID 52 (F): CA 58.724 58.724 58.487 0.237 RESID 52 (F): H 9.098 9.098 8.719 0.379 RESID 53 (V): N 110.897 110.897 125.574 -14.677 RESID 53 (V): CA 58.108 58.108 59.029 -0.921 RESID 53 (V): H 8.942 8.942 8.177 0.765 RESID 55 (A): N 129.055 129.055 128.311 0.744 RESID 55 (A): C 178.565 178.565 179.074 -0.509 RESID 55 (A): CA 54.629 54.629 55.077 -0.448 RESID 55 (A): H 7.355 7.355 8.142 -0.787 RESID 56 (A): N 113.282 113.282 119.589 -6.307 RESID 56 (A): C 178.214 178.214 178.231 -0.017 RESID 56 (A): CA 52.943 52.943 54.173 -1.230 RESID 56 (A): H 7.750 7.750 8.383 -0.633 RESID 57 (Y): N 116.083 116.083 115.427 0.656 RESID 57 (Y): C 174.565 174.565 173.926 0.639 RESID 57 (Y): CA 56.422 56.422 57.985 -1.563 RESID 57 (Y): H 7.611 7.611 7.924 -0.313 RESID 58 (V): N 110.965 110.965 117.132 -6.167 RESID 58 (V): C 173.647 173.647 174.798 -1.151 RESID 58 (V): CA 58.242 58.242 60.711 -2.469 RESID 58 (V): H 7.301 7.301 7.812 -0.511 RESID 59 (K): N 118.586 118.586 123.589 -5.003 RESID 59 (K): C 176.160 176.160 174.970 1.190 RESID 59 (K): CA 54.041 54.041 54.436 -0.395 RESID 59 (K): H 8.515 8.515 8.393 0.122 RESID 60 (K): N 125.734 125.734 125.201 0.533 RESID 60 (K): C 176.793 176.793 177.055 -0.262 RESID 60 (K): CA 58.617 58.617 55.335 3.282 RESID 60 (K): H 9.135 9.135 8.708 0.427 RESID 61 (L): N 125.061 125.061 122.430 2.631 RESID 61 (L): C 174.106 174.106 175.176 -1.070 RESID 61 (L): CA 54.977 54.977 55.592 -0.615 RESID 61 (L): H 8.384 8.384 8.938 -0.554 N HA C CA CB H RESID 3 (E): 2.857 ----- 1.478 -0.743 ----- -0.206 RESID 4 (T): 2.437 ----- 2.500 0.748 ----- 0.416 RESID 5 (G): -0.897 ----- 1.200 0.454 ----- 0.062 RESID 6 (K): -1.788 ----- -0.307 0.478 ----- 0.192 RESID 7 (E): 5.806 ----- -0.490 -1.689 ----- -0.223 RESID 8 (L): 4.366 ----- 2.677 -0.340 ----- 0.822 RESID 9 (V): -7.024 ----- ----- -1.800 ----- 0.764 RESID 10 (L): -1.994 ----- 1.101 -0.659 ----- -0.053 RESID 11 (A): 3.680 ----- 0.463 0.831 ----- 0.412 RESID 12 (L): 0.844 ----- -1.493 -1.858 ----- 0.295 RESID 13 (Y): -3.953 ----- -0.450 -4.213 ----- -0.979 RESID 14 (D): 1.177 ----- 1.309 -0.035 ----- 0.637 RESID 15 (Y): -4.099 ----- -2.454 0.079 ----- -0.190 RESID 16 (Q): 10.832 ----- 2.162 -1.274 ----- -1.253 RESID 17 (E): 2.217 ----- -0.194 1.081 ----- -0.740 RESID 18 (K): -5.385 ----- 0.795 -0.763 ----- -0.510 RESID 19 (S): 1.665 ----- ----- 0.930 ----- 0.022 RESID 21 (R): -4.745 ----- 0.005 -0.442 ----- -0.769 RESID 22 (E): 2.295 ----- -0.673 -1.558 ----- -0.023 RESID 23 (V): 1.478 ----- -2.461 -0.607 ----- -0.820 RESID 24 (T): -0.633 ----- 0.468 0.193 ----- -1.006 RESID 25 (M): -2.649 ----- -0.895 0.438 ----- 1.008 RESID 26 (K): 4.123 ----- -1.667 -1.714 ----- 0.141 RESID 27 (K): 0.241 ----- 0.097 0.190 ----- 0.668 RESID 28 (G): 0.486 ----- -0.281 0.227 ----- 0.050 RESID 29 (D): 0.486 ----- -1.483 0.261 ----- 0.561 RESID 30 (I): 0.926 ----- 1.712 0.599 ----- -0.187 RESID 31 (L): 0.504 ----- -0.212 0.550 ----- 0.141 RESID 32 (T): 0.700 ----- 0.156 2.158 ----- 0.009 RESID 33 (L): 0.788 ----- -1.247 0.677 ----- 0.727 RESID 34 (L): -1.078 ----- 1.468 -0.191 ----- 0.645 RESID 35 (N): -1.262 ----- 1.084 1.499 ----- -0.068 RESID 36 (S): 2.755 ----- -1.756 -0.329 ----- 0.380 RESID 37 (T): -2.737 ----- -0.120 0.956 ----- -0.206 RESID 38 (N): 1.470 ----- -0.712 1.055 ----- 0.340 RESID 39 (K): 0.232 ----- 0.014 0.742 ----- -0.161 RESID 40 (D): -4.306 ----- 1.893 -0.331 ----- 0.131 RESID 41 (W): 3.614 ----- -0.112 -0.244 ----- 0.845 RESID 42 (W): 1.379 ----- -0.615 -1.157 ----- 1.108 RESID 43 (K): 3.325 ----- 1.045 0.468 ----- 0.427 RESID 44 (V): 3.176 ----- -0.803 -0.479 ----- 0.774 RESID 45 (E): -1.960 ----- 0.469 -1.159 ----- 0.594 RESID 46 (V): 2.471 ----- -0.067 -0.619 ----- 0.927 RESID 47 (N): 1.253 ----- -0.152 1.134 ----- 0.748 RESID 48 (D): -2.835 ----- -0.263 -0.460 ----- 0.274 RESID 49 (R): 2.494 ----- -0.220 0.414 ----- 0.027 RESID 50 (Q): 0.191 ----- 1.396 -0.782 ----- 0.031 RESID 51 (G): -2.099 ----- -2.272 1.121 ----- 0.389 RESID 52 (F): -0.623 ----- 2.263 0.237 ----- 0.379 RESID 53 (V): -14.677 ----- ----- -0.921 ----- 0.765 RESID 55 (A): 0.744 ----- -0.509 -0.448 ----- -0.787 RESID 56 (A): -6.307 ----- -0.017 -1.230 ----- -0.633 RESID 57 (Y): 0.656 ----- 0.639 -1.563 ----- -0.313 RESID 58 (V): -6.167 ----- -1.151 -2.469 ----- -0.511 RESID 59 (K): -5.003 ----- 1.190 -0.395 ----- 0.122 RESID 60 (K): 0.533 ----- -0.262 3.282 ----- 0.427 RESID 61 (L): 2.631 ----- -1.070 -0.615 ----- -0.554 DATA CS_STAT_INFO N RMS: 3.774 ppm Count: 58 Average Difference: 0.071 +/- 3.806 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.218 ppm Count: 55 Average Difference: -0.067 +/- 1.227 ppm DATA CS_STAT_INFO CA RMS: 1.183 ppm Count: 58 Average Difference: 0.171 +/- 1.181 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 58 Average Difference: -0.110 +/- 0.558 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.220 123.220 121.521 1.699 RESID 2 (D): C 175.703 175.703 175.166 0.537 RESID 2 (D): CA 54.041 54.041 53.720 0.321 RESID 2 (D): H 8.738 8.738 8.586 0.152 RESID 3 (E): N 121.895 121.895 118.465 3.430 RESID 3 (E): C 176.480 176.480 175.530 0.950 RESID 3 (E): CA 56.128 56.128 56.162 -0.034 RESID 3 (E): H 8.570 8.570 8.564 0.006 RESID 4 (T): N 114.607 114.607 114.379 0.228 RESID 4 (T): C 175.417 175.417 174.215 1.202 RESID 4 (T): CA 62.685 62.685 62.089 0.596 RESID 4 (T): H 8.176 8.176 8.600 -0.424 RESID 5 (G): N 111.430 111.430 112.277 -0.847 RESID 5 (G): C 173.777 173.777 172.598 1.179 RESID 5 (G): CA 45.560 45.560 45.706 -0.145 RESID 5 (G): H 8.344 8.344 7.861 0.483 RESID 6 (K): N 119.850 119.850 124.678 -4.828 RESID 6 (K): C 176.049 176.049 176.569 -0.520 RESID 6 (K): CA 55.914 55.914 57.504 -1.590 RESID 6 (K): H 7.903 7.903 8.177 -0.274 RESID 7 (E): N 123.025 123.025 120.753 2.272 RESID 7 (E): C 174.172 174.172 174.250 -0.078 RESID 7 (E): CA 55.459 55.459 57.399 -1.940 RESID 7 (E): H 8.562 8.562 8.801 -0.239 RESID 8 (L): N 123.147 123.147 116.605 6.542 RESID 8 (L): C 177.495 177.495 174.633 2.862 RESID 8 (L): CA 53.425 53.425 53.602 -0.177 RESID 8 (L): H 8.292 8.292 7.332 0.960 RESID 9 (V): N 111.799 111.799 116.689 -4.890 RESID 9 (V): CA 57.894 57.894 59.605 -1.711 RESID 9 (V): H 9.051 9.051 8.013 1.038 RESID 10 (L): N 123.127 123.127 126.187 -3.060 RESID 10 (L): C 176.729 176.729 175.467 1.262 RESID 10 (L): CA 52.489 52.489 52.512 -0.023 RESID 10 (L): H 8.864 8.864 8.542 0.322 RESID 11 (A): N 126.907 126.907 124.719 2.188 RESID 11 (A): C 178.406 178.406 177.249 1.157 RESID 11 (A): CA 52.515 52.515 52.111 0.404 RESID 11 (A): H 8.988 8.988 8.669 0.319 RESID 12 (L): N 127.694 127.694 125.363 2.331 RESID 12 (L): C 175.046 175.046 176.046 -1.000 RESID 12 (L): CA 55.727 55.727 56.346 -0.619 RESID 12 (L): H 9.136 9.136 9.026 0.110 RESID 13 (Y): N 111.415 111.415 117.294 -5.879 RESID 13 (Y): C 173.844 173.844 173.304 0.540 RESID 13 (Y): CA 54.656 54.656 56.378 -1.722 RESID 13 (Y): H 6.979 6.979 7.689 -0.710 RESID 14 (D): N 117.591 117.591 123.811 -6.220 RESID 14 (D): C 176.140 176.140 174.690 1.450 RESID 14 (D): CA 54.522 54.522 55.226 -0.704 RESID 14 (D): H 8.260 8.260 8.199 0.061 RESID 15 (Y): N 119.917 119.917 123.641 -3.724 RESID 15 (Y): C 172.859 172.859 173.627 -0.768 RESID 15 (Y): CA 59.661 59.661 57.981 1.680 RESID 15 (Y): H 8.580 8.580 8.170 0.410 RESID 16 (Q): N 127.024 127.024 121.898 5.126 RESID 16 (Q): C 176.377 176.377 175.162 1.215 RESID 16 (Q): CA 53.666 53.666 55.242 -1.576 RESID 16 (Q): H 7.450 7.450 8.417 -0.967 RESID 17 (E): N 122.837 122.837 122.951 -0.114 RESID 17 (E): C 176.140 176.140 176.682 -0.542 RESID 17 (E): CA 56.075 56.075 55.987 0.088 RESID 17 (E): H 7.899 7.899 8.676 -0.777 RESID 18 (K): N 120.622 120.622 118.976 1.646 RESID 18 (K): C 176.267 176.267 175.770 0.497 RESID 18 (K): CA 55.245 55.245 55.810 -0.565 RESID 18 (K): H 8.649 8.649 8.509 0.140 RESID 19 (S): N 115.184 115.184 116.071 -0.887 RESID 19 (S): CA 56.824 56.824 57.422 -0.598 RESID 19 (S): H 7.552 7.552 7.841 -0.289 RESID 21 (R): N 113.440 113.440 117.219 -3.779 RESID 21 (R): C 176.638 176.638 175.874 0.764 RESID 21 (R): CA 56.208 56.208 55.448 0.760 RESID 21 (R): H 7.596 7.596 7.827 -0.231 RESID 22 (E): N 121.392 121.392 119.332 2.060 RESID 22 (E): C 174.500 174.500 174.546 -0.046 RESID 22 (E): CA 55.352 55.352 57.028 -1.676 RESID 22 (E): H 7.746 7.746 7.890 -0.144 RESID 23 (V): N 114.115 114.115 118.767 -4.652 RESID 23 (V): C 172.337 172.337 174.394 -2.057 RESID 23 (V): CA 59.875 59.875 60.486 -0.611 RESID 23 (V): H 7.318 7.318 8.164 -0.846 RESID 24 (T): N 118.996 118.996 117.890 1.106 RESID 24 (T): C 174.451 174.451 173.402 1.049 RESID 24 (T): CA 61.641 61.641 61.542 0.098 RESID 24 (T): H 7.324 7.324 8.305 -0.981 RESID 25 (M): N 121.901 121.901 123.937 -2.036 RESID 25 (M): C 173.931 173.931 173.983 -0.052 RESID 25 (M): CA 54.389 54.389 55.268 -0.879 RESID 25 (M): H 9.432 9.432 8.227 1.205 RESID 26 (K): N 124.169 124.169 123.626 0.543 RESID 26 (K): C 175.002 175.002 175.949 -0.947 RESID 26 (K): CA 53.666 53.666 54.877 -1.211 RESID 26 (K): H 8.634 8.634 8.567 0.067 RESID 27 (K): N 122.603 122.603 123.519 -0.916 RESID 27 (K): C 177.318 177.318 177.141 0.177 RESID 27 (K): CA 58.644 58.644 57.891 0.753 RESID 27 (K): H 8.919 8.919 8.902 0.017 RESID 28 (G): N 115.585 115.585 113.311 2.274 RESID 28 (G): C 174.193 174.193 174.708 -0.515 RESID 28 (G): CA 44.888 44.888 44.860 0.028 RESID 28 (G): H 8.732 8.732 8.852 -0.120 RESID 29 (D): N 121.770 121.770 122.270 -0.500 RESID 29 (D): C 174.281 174.281 175.609 -1.328 RESID 29 (D): CA 55.486 55.486 54.897 0.589 RESID 29 (D): H 8.388 8.388 7.876 0.512 RESID 30 (I): N 120.469 120.469 116.298 4.171 RESID 30 (I): C 176.356 176.356 174.704 1.652 RESID 30 (I): CA 60.249 60.249 59.263 0.986 RESID 30 (I): H 8.033 8.033 8.030 0.003 RESID 31 (L): N 127.129 127.129 125.619 1.510 RESID 31 (L): C 175.745 175.745 176.476 -0.731 RESID 31 (L): CA 53.907 53.907 53.277 0.630 RESID 31 (L): H 9.223 9.223 8.924 0.299 RESID 32 (T): N 117.055 117.055 119.762 -2.707 RESID 32 (T): C 173.844 173.844 173.805 0.039 RESID 32 (T): CA 63.247 63.247 61.929 1.318 RESID 32 (T): H 8.360 8.360 8.637 -0.277 RESID 33 (L): N 128.815 128.815 127.884 0.931 RESID 33 (L): C 174.718 174.718 176.681 -1.963 RESID 33 (L): CA 54.870 54.870 54.602 0.268 RESID 33 (L): H 8.937 8.937 8.375 0.562 RESID 34 (L): N 126.230 126.230 126.765 -0.535 RESID 34 (L): C 177.689 177.689 176.056 1.633 RESID 34 (L): CA 55.218 55.218 55.429 -0.211 RESID 34 (L): H 8.929 8.929 8.463 0.466 RESID 35 (N): N 113.879 113.879 115.892 -2.013 RESID 35 (N): C 174.565 174.565 172.371 2.194 RESID 35 (N): CA 54.576 54.576 53.533 1.043 RESID 35 (N): H 7.489 7.489 7.624 -0.135 RESID 36 (S): N 123.684 123.684 118.405 5.279 RESID 36 (S): C 173.503 173.503 173.680 -0.177 RESID 36 (S): CA 56.904 56.904 57.104 -0.200 RESID 36 (S): H 9.086 9.086 8.439 0.647 RESID 37 (T): N 115.012 115.012 120.096 -5.084 RESID 37 (T): C 175.417 175.417 174.464 0.953 RESID 37 (T): CA 65.521 65.521 62.495 3.026 RESID 37 (T): H 8.071 8.071 8.383 -0.312 RESID 38 (N): N 122.517 122.517 118.943 3.574 RESID 38 (N): C 174.696 174.696 174.105 0.591 RESID 38 (N): CA 53.479 53.479 52.398 1.081 RESID 38 (N): H 8.595 8.595 7.731 0.864 RESID 39 (K): N 120.851 120.851 119.717 1.134 RESID 39 (K): C 176.444 176.444 177.977 -1.533 RESID 39 (K): CA 58.403 58.403 58.881 -0.478 RESID 39 (K): H 8.416 8.416 8.631 -0.215 RESID 40 (D): N 114.427 114.427 117.214 -2.787 RESID 40 (D): C 176.960 176.960 176.379 0.581 RESID 40 (D): CA 55.352 55.352 55.761 -0.409 RESID 40 (D): H 8.085 8.085 8.354 -0.269 RESID 41 (W): N 122.708 122.708 121.875 0.833 RESID 41 (W): C 174.303 174.303 174.585 -0.282 RESID 41 (W): CA 56.208 56.208 56.401 -0.193 RESID 41 (W): H 8.096 8.096 7.760 0.336 RESID 42 (W): N 124.707 124.707 127.252 -2.545 RESID 42 (W): C 174.303 174.303 174.578 -0.275 RESID 42 (W): CA 53.987 53.987 55.699 -1.712 RESID 42 (W): H 9.245 9.245 7.887 1.358 RESID 43 (K): N 124.005 124.005 122.860 1.145 RESID 43 (K): C 175.482 175.482 174.218 1.264 RESID 43 (K): CA 55.379 55.379 55.422 -0.043 RESID 43 (K): H 8.783 8.783 8.012 0.771 RESID 44 (V): N 122.139 122.139 124.653 -2.514 RESID 44 (V): C 173.472 173.472 173.611 -0.139 RESID 44 (V): CA 59.072 59.072 59.730 -0.658 RESID 44 (V): H 9.287 9.287 8.594 0.693 RESID 45 (E): N 118.524 118.524 126.768 -8.244 RESID 45 (E): C 174.827 174.827 174.635 0.192 RESID 45 (E): CA 54.174 54.174 54.892 -0.718 RESID 45 (E): H 8.566 8.566 8.048 0.518 RESID 46 (V): N 124.904 124.904 124.724 0.180 RESID 46 (V): C 174.608 174.608 175.363 -0.755 RESID 46 (V): CA 60.651 60.651 61.770 -1.119 RESID 46 (V): H 8.774 8.774 8.360 0.414 RESID 47 (N): N 126.530 126.530 127.785 -1.255 RESID 47 (N): C 174.259 174.259 174.309 -0.050 RESID 47 (N): CA 55.245 55.245 54.118 1.127 RESID 47 (N): H 9.356 9.356 9.219 0.137 RESID 48 (D): N 112.420 112.420 114.586 -2.166 RESID 48 (D): C 174.521 174.521 175.429 -0.908 RESID 48 (D): CA 54.683 54.683 55.530 -0.847 RESID 48 (D): H 8.628 8.628 8.312 0.316 RESID 49 (R): N 120.379 120.379 118.325 2.054 RESID 49 (R): C 174.477 174.477 175.254 -0.777 RESID 49 (R): CA 55.298 55.298 54.883 0.415 RESID 49 (R): H 8.069 8.069 7.845 0.224 RESID 50 (Q): N 118.647 118.647 119.400 -0.753 RESID 50 (Q): C 175.963 175.963 175.299 0.664 RESID 50 (Q): CA 53.425 53.425 55.031 -1.606 RESID 50 (Q): H 8.432 8.432 8.494 -0.062 RESID 51 (G): N 107.028 107.028 108.595 -1.567 RESID 51 (G): C 170.479 170.479 171.991 -1.512 RESID 51 (G): CA 45.638 45.638 45.505 0.133 RESID 51 (G): H 8.534 8.534 8.490 0.044 RESID 52 (F): N 119.030 119.030 119.434 -0.404 RESID 52 (F): C 175.635 175.635 174.344 1.291 RESID 52 (F): CA 58.724 58.724 56.876 1.848 RESID 52 (F): H 9.098 9.098 8.130 0.968 RESID 53 (V): N 110.897 110.897 124.743 -13.846 RESID 53 (V): CA 58.108 58.108 58.263 -0.155 RESID 53 (V): H 8.942 8.942 7.845 1.097 RESID 55 (A): N 129.055 129.055 128.454 0.601 RESID 55 (A): C 178.565 178.565 178.549 0.016 RESID 55 (A): CA 54.629 54.629 54.688 -0.059 RESID 55 (A): H 7.355 7.355 8.313 -0.958 RESID 56 (A): N 113.282 113.282 118.943 -5.661 RESID 56 (A): C 178.214 178.214 178.095 0.119 RESID 56 (A): CA 52.943 52.943 53.987 -1.044 RESID 56 (A): H 7.750 7.750 8.126 -0.376 RESID 57 (Y): N 116.083 116.083 117.335 -1.252 RESID 57 (Y): C 174.565 174.565 173.915 0.650 RESID 57 (Y): CA 56.422 56.422 57.384 -0.962 RESID 57 (Y): H 7.611 7.611 7.677 -0.066 RESID 58 (V): N 110.965 110.965 116.880 -5.915 RESID 58 (V): C 173.647 173.647 173.693 -0.046 RESID 58 (V): CA 58.242 58.242 60.274 -2.032 RESID 58 (V): H 7.301 7.301 7.001 0.300 RESID 59 (K): N 118.586 118.586 124.967 -6.381 RESID 59 (K): C 176.160 176.160 175.009 1.151 RESID 59 (K): CA 54.041 54.041 55.030 -0.989 RESID 59 (K): H 8.515 8.515 8.104 0.411 RESID 60 (K): N 125.734 125.734 124.370 1.364 RESID 60 (K): C 176.793 176.793 176.460 0.333 RESID 60 (K): CA 58.617 58.617 55.197 3.421 RESID 60 (K): H 9.135 9.135 8.662 0.473 RESID 61 (L): N 125.061 125.061 122.053 3.008 RESID 61 (L): C 174.106 174.106 175.606 -1.500 RESID 61 (L): CA 54.977 54.977 55.470 -0.493 RESID 61 (L): H 8.384 8.384 8.906 -0.522 N HA C CA CB H RESID 3 (E): 3.430 ----- 0.950 -0.034 ----- 0.006 RESID 4 (T): 0.228 ----- 1.202 0.596 ----- -0.424 RESID 5 (G): -0.847 ----- 1.179 -0.145 ----- 0.483 RESID 6 (K): -4.828 ----- -0.520 -1.590 ----- -0.274 RESID 7 (E): 2.272 ----- -0.078 -1.940 ----- -0.239 RESID 8 (L): 6.542 ----- 2.862 -0.177 ----- 0.960 RESID 9 (V): -4.890 ----- ----- -1.711 ----- 1.038 RESID 10 (L): -3.060 ----- 1.262 -0.023 ----- 0.322 RESID 11 (A): 2.188 ----- 1.157 0.404 ----- 0.319 RESID 12 (L): 2.331 ----- -1.000 -0.619 ----- 0.110 RESID 13 (Y): -5.879 ----- 0.540 -1.722 ----- -0.710 RESID 14 (D): -6.220 ----- 1.450 -0.704 ----- 0.061 RESID 15 (Y): -3.724 ----- -0.768 1.680 ----- 0.410 RESID 16 (Q): 5.126 ----- 1.215 -1.576 ----- -0.967 RESID 17 (E): -0.114 ----- -0.542 0.088 ----- -0.777 RESID 18 (K): 1.646 ----- 0.497 -0.565 ----- 0.140 RESID 19 (S): -0.887 ----- ----- -0.598 ----- -0.289 RESID 21 (R): -3.779 ----- 0.764 0.760 ----- -0.231 RESID 22 (E): 2.060 ----- -0.046 -1.676 ----- -0.144 RESID 23 (V): -4.652 ----- -2.057 -0.611 ----- -0.846 RESID 24 (T): 1.106 ----- 1.049 0.098 ----- -0.981 RESID 25 (M): -2.036 ----- -0.052 -0.879 ----- 1.205 RESID 26 (K): 0.543 ----- -0.947 -1.211 ----- 0.067 RESID 27 (K): -0.916 ----- 0.177 0.753 ----- 0.017 RESID 28 (G): 2.274 ----- -0.515 0.028 ----- -0.120 RESID 29 (D): -0.500 ----- -1.328 0.589 ----- 0.512 RESID 30 (I): 4.171 ----- 1.652 0.986 ----- 0.003 RESID 31 (L): 1.510 ----- -0.731 0.630 ----- 0.299 RESID 32 (T): -2.707 ----- 0.039 1.318 ----- -0.277 RESID 33 (L): 0.931 ----- -1.963 0.268 ----- 0.562 RESID 34 (L): -0.535 ----- 1.633 -0.211 ----- 0.466 RESID 35 (N): -2.013 ----- 2.194 1.043 ----- -0.135 RESID 36 (S): 5.279 ----- -0.177 -0.200 ----- 0.647 RESID 37 (T): -5.084 ----- 0.953 3.026 ----- -0.312 RESID 38 (N): 3.574 ----- 0.591 1.081 ----- 0.864 RESID 39 (K): 1.134 ----- -1.533 -0.478 ----- -0.215 RESID 40 (D): -2.787 ----- 0.581 -0.409 ----- -0.269 RESID 41 (W): 0.833 ----- -0.282 -0.193 ----- 0.336 RESID 42 (W): -2.545 ----- -0.275 -1.712 ----- 1.358 RESID 43 (K): 1.145 ----- 1.264 -0.043 ----- 0.771 RESID 44 (V): -2.514 ----- -0.139 -0.658 ----- 0.693 RESID 45 (E): -8.244 ----- 0.192 -0.718 ----- 0.518 RESID 46 (V): 0.180 ----- -0.755 -1.119 ----- 0.414 RESID 47 (N): -1.255 ----- -0.050 1.127 ----- 0.137 RESID 48 (D): -2.166 ----- -0.908 -0.847 ----- 0.316 RESID 49 (R): 2.054 ----- -0.777 0.415 ----- 0.224 RESID 50 (Q): -0.753 ----- 0.664 -1.606 ----- -0.062 RESID 51 (G): -1.567 ----- -1.512 0.133 ----- 0.044 RESID 52 (F): -0.404 ----- 1.291 1.848 ----- 0.968 RESID 53 (V): -13.846 ----- ----- -0.155 ----- 1.097 RESID 55 (A): 0.601 ----- 0.016 -0.059 ----- -0.958 RESID 56 (A): -5.661 ----- 0.119 -1.044 ----- -0.376 RESID 57 (Y): -1.252 ----- 0.650 -0.962 ----- -0.066 RESID 58 (V): -5.915 ----- -0.046 -2.032 ----- 0.300 RESID 59 (K): -6.381 ----- 1.151 -0.989 ----- 0.411 RESID 60 (K): 1.364 ----- 0.333 3.421 ----- 0.473 RESID 61 (L): 3.008 ----- -1.500 -0.493 ----- -0.522 DATA CS_STAT_INFO N RMS: 3.750 ppm Count: 58 Average Difference: 0.875 +/- 3.679 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.055 ppm Count: 55 Average Difference: -0.176 +/- 1.050 ppm DATA CS_STAT_INFO CA RMS: 1.131 ppm Count: 58 Average Difference: 0.157 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 58 Average Difference: -0.129 +/- 0.551 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.220 123.220 121.277 1.943 RESID 2 (D): C 175.703 175.703 174.792 0.911 RESID 2 (D): CA 54.041 54.041 53.772 0.269 RESID 2 (D): H 8.738 8.738 8.430 0.308 RESID 3 (E): N 121.895 121.895 117.673 4.222 RESID 3 (E): C 176.480 176.480 174.439 2.041 RESID 3 (E): CA 56.128 56.128 57.324 -1.196 RESID 3 (E): H 8.570 8.570 8.647 -0.077 RESID 4 (T): N 114.607 114.607 110.404 4.203 RESID 4 (T): C 175.417 175.417 174.030 1.387 RESID 4 (T): CA 62.685 62.685 60.986 1.699 RESID 4 (T): H 8.176 8.176 7.703 0.473 RESID 5 (G): N 111.430 111.430 108.703 2.727 RESID 5 (G): C 173.777 173.777 173.097 0.680 RESID 5 (G): CA 45.560 45.560 45.338 0.222 RESID 5 (G): H 8.344 8.344 8.175 0.169 RESID 6 (K): N 119.850 119.850 121.916 -2.066 RESID 6 (K): C 176.049 176.049 176.295 -0.246 RESID 6 (K): CA 55.914 55.914 55.492 0.422 RESID 6 (K): H 7.903 7.903 7.833 0.070 RESID 7 (E): N 123.025 123.025 119.567 3.458 RESID 7 (E): C 174.172 174.172 174.588 -0.416 RESID 7 (E): CA 55.459 55.459 57.830 -2.371 RESID 7 (E): H 8.562 8.562 8.768 -0.206 RESID 8 (L): N 123.147 123.147 116.446 6.701 RESID 8 (L): C 177.495 177.495 175.517 1.978 RESID 8 (L): CA 53.425 53.425 53.486 -0.061 RESID 8 (L): H 8.292 8.292 7.379 0.913 RESID 9 (V): N 111.799 111.799 115.435 -3.636 RESID 9 (V): CA 57.894 57.894 59.718 -1.823 RESID 9 (V): H 9.051 9.051 8.308 0.743 RESID 10 (L): N 123.127 123.127 123.340 -0.213 RESID 10 (L): C 176.729 176.729 175.470 1.259 RESID 10 (L): CA 52.489 52.489 52.654 -0.165 RESID 10 (L): H 8.864 8.864 8.432 0.432 RESID 11 (A): N 126.907 126.907 125.663 1.244 RESID 11 (A): C 178.406 178.406 177.165 1.241 RESID 11 (A): CA 52.515 52.515 51.740 0.775 RESID 11 (A): H 8.988 8.988 8.852 0.136 RESID 12 (L): N 127.694 127.694 126.183 1.511 RESID 12 (L): C 175.046 175.046 176.362 -1.316 RESID 12 (L): CA 55.727 55.727 56.868 -1.141 RESID 12 (L): H 9.136 9.136 9.018 0.118 RESID 13 (Y): N 111.415 111.415 116.392 -4.977 RESID 13 (Y): C 173.844 173.844 174.239 -0.395 RESID 13 (Y): CA 54.656 54.656 56.356 -1.700 RESID 13 (Y): H 6.979 6.979 7.666 -0.687 RESID 14 (D): N 117.591 117.591 121.621 -4.030 RESID 14 (D): C 176.140 176.140 174.756 1.384 RESID 14 (D): CA 54.522 54.522 54.987 -0.465 RESID 14 (D): H 8.260 8.260 8.547 -0.287 RESID 15 (Y): N 119.917 119.917 123.329 -3.412 RESID 15 (Y): C 172.859 172.859 174.992 -2.133 RESID 15 (Y): CA 59.661 59.661 56.909 2.752 RESID 15 (Y): H 8.580 8.580 8.081 0.499 RESID 16 (Q): N 127.024 127.024 117.306 9.718 RESID 16 (Q): C 176.377 176.377 174.230 2.147 RESID 16 (Q): CA 53.666 53.666 54.724 -1.058 RESID 16 (Q): H 7.450 7.450 7.942 -0.492 RESID 17 (E): N 122.837 122.837 122.589 0.248 RESID 17 (E): C 176.140 176.140 175.918 0.222 RESID 17 (E): CA 56.075 56.075 55.942 0.133 RESID 17 (E): H 7.899 7.899 8.814 -0.915 RESID 18 (K): N 120.622 120.622 125.628 -5.006 RESID 18 (K): C 176.267 176.267 175.341 0.926 RESID 18 (K): CA 55.245 55.245 56.549 -1.304 RESID 18 (K): H 8.649 8.649 8.608 0.041 RESID 19 (S): N 115.184 115.184 112.992 2.192 RESID 19 (S): CA 56.824 56.824 56.440 0.384 RESID 19 (S): H 7.552 7.552 7.614 -0.062 RESID 21 (R): N 113.440 113.440 117.494 -4.054 RESID 21 (R): C 176.638 176.638 175.782 0.856 RESID 21 (R): CA 56.208 56.208 56.578 -0.370 RESID 21 (R): H 7.596 7.596 8.168 -0.572 RESID 22 (E): N 121.392 121.392 115.914 5.478 RESID 22 (E): C 174.500 174.500 175.585 -1.085 RESID 22 (E): CA 55.352 55.352 55.799 -0.447 RESID 22 (E): H 7.746 7.746 7.289 0.457 RESID 23 (V): N 114.115 114.115 112.626 1.489 RESID 23 (V): C 172.337 172.337 174.515 -2.178 RESID 23 (V): CA 59.875 59.875 59.534 0.341 RESID 23 (V): H 7.318 7.318 8.251 -0.933 RESID 24 (T): N 118.996 118.996 117.599 1.397 RESID 24 (T): C 174.451 174.451 173.776 0.675 RESID 24 (T): CA 61.641 61.641 61.347 0.294 RESID 24 (T): H 7.324 7.324 8.369 -1.045 RESID 25 (M): N 121.901 121.901 123.860 -1.959 RESID 25 (M): C 173.931 173.931 174.342 -0.411 RESID 25 (M): CA 54.389 54.389 54.077 0.312 RESID 25 (M): H 9.432 9.432 8.178 1.254 RESID 26 (K): N 124.169 124.169 121.522 2.647 RESID 26 (K): C 175.002 175.002 175.594 -0.592 RESID 26 (K): CA 53.666 53.666 54.486 -0.820 RESID 26 (K): H 8.634 8.634 8.622 0.012 RESID 27 (K): N 122.603 122.603 124.217 -1.614 RESID 27 (K): C 177.318 177.318 177.096 0.222 RESID 27 (K): CA 58.644 58.644 57.851 0.793 RESID 27 (K): H 8.919 8.919 9.029 -0.110 RESID 28 (G): N 115.585 115.585 112.731 2.854 RESID 28 (G): C 174.193 174.193 174.476 -0.283 RESID 28 (G): CA 44.888 44.888 45.086 -0.198 RESID 28 (G): H 8.732 8.732 8.816 -0.084 RESID 29 (D): N 121.770 121.770 122.307 -0.537 RESID 29 (D): C 174.281 174.281 175.518 -1.237 RESID 29 (D): CA 55.486 55.486 53.401 2.084 RESID 29 (D): H 8.388 8.388 7.893 0.495 RESID 30 (I): N 120.469 120.469 116.852 3.617 RESID 30 (I): C 176.356 176.356 174.782 1.574 RESID 30 (I): CA 60.249 60.249 59.411 0.838 RESID 30 (I): H 8.033 8.033 8.114 -0.081 RESID 31 (L): N 127.129 127.129 127.084 0.045 RESID 31 (L): C 175.745 175.745 175.887 -0.142 RESID 31 (L): CA 53.907 53.907 54.068 -0.161 RESID 31 (L): H 9.223 9.223 8.737 0.486 RESID 32 (T): N 117.055 117.055 117.025 0.030 RESID 32 (T): C 173.844 173.844 173.742 0.102 RESID 32 (T): CA 63.247 63.247 61.604 1.643 RESID 32 (T): H 8.360 8.360 8.302 0.058 RESID 33 (L): N 128.815 128.815 124.686 4.129 RESID 33 (L): C 174.718 174.718 176.303 -1.585 RESID 33 (L): CA 54.870 54.870 53.797 1.073 RESID 33 (L): H 8.937 8.937 8.277 0.660 RESID 34 (L): N 126.230 126.230 122.630 3.600 RESID 34 (L): C 177.689 177.689 176.004 1.685 RESID 34 (L): CA 55.218 55.218 56.286 -1.068 RESID 34 (L): H 8.929 8.929 8.461 0.468 RESID 35 (N): N 113.879 113.879 116.788 -2.909 RESID 35 (N): C 174.565 174.565 174.986 -0.421 RESID 35 (N): CA 54.576 54.576 52.645 1.931 RESID 35 (N): H 7.489 7.489 8.093 -0.604 RESID 36 (S): N 123.684 123.684 118.171 5.513 RESID 36 (S): C 173.503 173.503 175.645 -2.142 RESID 36 (S): CA 56.904 56.904 60.184 -3.280 RESID 36 (S): H 9.086 9.086 8.834 0.252 RESID 37 (T): N 115.012 115.012 116.037 -1.025 RESID 37 (T): C 175.417 175.417 174.291 1.126 RESID 37 (T): CA 65.521 65.521 62.031 3.490 RESID 37 (T): H 8.071 8.071 8.019 0.052 RESID 38 (N): N 122.517 122.517 120.883 1.634 RESID 38 (N): C 174.696 174.696 175.459 -0.763 RESID 38 (N): CA 53.479 53.479 52.641 0.838 RESID 38 (N): H 8.595 8.595 8.169 0.426 RESID 39 (K): N 120.851 120.851 118.201 2.650 RESID 39 (K): C 176.444 176.444 177.188 -0.744 RESID 39 (K): CA 58.403 58.403 58.601 -0.198 RESID 39 (K): H 8.416 8.416 7.826 0.590 RESID 40 (D): N 114.427 114.427 117.532 -3.105 RESID 40 (D): C 176.960 176.960 175.722 1.238 RESID 40 (D): CA 55.352 55.352 54.893 0.459 RESID 40 (D): H 8.085 8.085 8.392 -0.307 RESID 41 (W): N 122.708 122.708 119.795 2.913 RESID 41 (W): C 174.303 174.303 174.590 -0.287 RESID 41 (W): CA 56.208 56.208 55.900 0.308 RESID 41 (W): H 8.096 8.096 7.629 0.467 RESID 42 (W): N 124.707 124.707 123.231 1.476 RESID 42 (W): C 174.303 174.303 175.678 -1.375 RESID 42 (W): CA 53.987 53.987 55.257 -1.270 RESID 42 (W): H 9.245 9.245 7.787 1.458 RESID 43 (K): N 124.005 124.005 122.369 1.636 RESID 43 (K): C 175.482 175.482 174.805 0.677 RESID 43 (K): CA 55.379 55.379 55.112 0.267 RESID 43 (K): H 8.783 8.783 8.519 0.264 RESID 44 (V): N 122.139 122.139 120.973 1.166 RESID 44 (V): C 173.472 173.472 173.649 -0.177 RESID 44 (V): CA 59.072 59.072 60.725 -1.653 RESID 44 (V): H 9.287 9.287 8.352 0.935 RESID 45 (E): N 118.524 118.524 124.894 -6.370 RESID 45 (E): C 174.827 174.827 174.776 0.051 RESID 45 (E): CA 54.174 54.174 54.990 -0.816 RESID 45 (E): H 8.566 8.566 8.621 -0.055 RESID 46 (V): N 124.904 124.904 126.747 -1.843 RESID 46 (V): C 174.608 174.608 175.340 -0.732 RESID 46 (V): CA 60.651 60.651 61.340 -0.689 RESID 46 (V): H 8.774 8.774 8.918 -0.144 RESID 47 (N): N 126.530 126.530 126.338 0.192 RESID 47 (N): C 174.259 174.259 174.638 -0.379 RESID 47 (N): CA 55.245 55.245 56.069 -0.824 RESID 47 (N): H 9.356 9.356 9.111 0.245 RESID 48 (D): N 112.420 112.420 120.124 -7.704 RESID 48 (D): C 174.521 174.521 174.716 -0.195 RESID 48 (D): CA 54.683 54.683 54.379 0.304 RESID 48 (D): H 8.628 8.628 8.239 0.390 RESID 49 (R): N 120.379 120.379 119.104 1.275 RESID 49 (R): C 174.477 174.477 174.510 -0.033 RESID 49 (R): CA 55.298 55.298 55.074 0.224 RESID 49 (R): H 8.069 8.069 7.677 0.392 RESID 50 (Q): N 118.647 118.647 118.992 -0.345 RESID 50 (Q): C 175.963 175.963 175.361 0.602 RESID 50 (Q): CA 53.425 53.425 54.004 -0.579 RESID 50 (Q): H 8.432 8.432 8.526 -0.094 RESID 51 (G): N 107.028 107.028 105.982 1.046 RESID 51 (G): C 170.479 170.479 172.134 -1.655 RESID 51 (G): CA 45.638 45.638 45.507 0.131 RESID 51 (G): H 8.534 8.534 7.794 0.740 RESID 52 (F): N 119.030 119.030 118.893 0.137 RESID 52 (F): C 175.635 175.635 174.385 1.250 RESID 52 (F): CA 58.724 58.724 56.925 1.799 RESID 52 (F): H 9.098 9.098 8.484 0.614 RESID 53 (V): N 110.897 110.897 123.061 -12.164 RESID 53 (V): CA 58.108 58.108 57.252 0.856 RESID 53 (V): H 8.942 8.942 8.513 0.429 RESID 55 (A): N 129.055 129.055 129.474 -0.419 RESID 55 (A): C 178.565 178.565 179.130 -0.565 RESID 55 (A): CA 54.629 54.629 54.851 -0.222 RESID 55 (A): H 7.355 7.355 8.763 -1.408 RESID 56 (A): N 113.282 113.282 118.124 -4.842 RESID 56 (A): C 178.214 178.214 177.326 0.888 RESID 56 (A): CA 52.943 52.943 53.596 -0.653 RESID 56 (A): H 7.750 7.750 8.558 -0.808 RESID 57 (Y): N 116.083 116.083 117.461 -1.378 RESID 57 (Y): C 174.565 174.565 173.745 0.820 RESID 57 (Y): CA 56.422 56.422 57.514 -1.092 RESID 57 (Y): H 7.611 7.611 7.508 0.103 RESID 58 (V): N 110.965 110.965 118.342 -7.377 RESID 58 (V): C 173.647 173.647 173.664 -0.017 RESID 58 (V): CA 58.242 58.242 60.511 -2.269 RESID 58 (V): H 7.301 7.301 7.266 0.035 RESID 59 (K): N 118.586 118.586 124.051 -5.465 RESID 59 (K): C 176.160 176.160 174.812 1.348 RESID 59 (K): CA 54.041 54.041 54.820 -0.779 RESID 59 (K): H 8.515 8.515 8.359 0.156 RESID 60 (K): N 125.734 125.734 122.491 3.243 RESID 60 (K): C 176.793 176.793 177.411 -0.618 RESID 60 (K): CA 58.617 58.617 57.360 1.257 RESID 60 (K): H 9.135 9.135 8.631 0.504 RESID 61 (L): N 125.061 125.061 123.945 1.116 RESID 61 (L): C 174.106 174.106 177.319 -3.213 RESID 61 (L): CA 54.977 54.977 56.114 -1.137 RESID 61 (L): H 8.384 8.384 8.271 0.113 N HA C CA CB H RESID 3 (E): 4.222 ----- 2.041 -1.196 ----- -0.077 RESID 4 (T): 4.203 ----- 1.387 1.699 ----- 0.473 RESID 5 (G): 2.727 ----- 0.680 0.222 ----- 0.169 RESID 6 (K): -2.066 ----- -0.246 0.422 ----- 0.070 RESID 7 (E): 3.458 ----- -0.416 -2.371 ----- -0.206 RESID 8 (L): 6.701 ----- 1.978 -0.061 ----- 0.913 RESID 9 (V): -3.636 ----- ----- -1.823 ----- 0.743 RESID 10 (L): -0.213 ----- 1.259 -0.165 ----- 0.432 RESID 11 (A): 1.244 ----- 1.241 0.775 ----- 0.136 RESID 12 (L): 1.511 ----- -1.316 -1.141 ----- 0.118 RESID 13 (Y): -4.977 ----- -0.395 -1.700 ----- -0.687 RESID 14 (D): -4.030 ----- 1.384 -0.465 ----- -0.287 RESID 15 (Y): -3.412 ----- -2.133 2.752 ----- 0.499 RESID 16 (Q): 9.718 ----- 2.147 -1.058 ----- -0.492 RESID 17 (E): 0.248 ----- 0.222 0.133 ----- -0.915 RESID 18 (K): -5.006 ----- 0.926 -1.304 ----- 0.041 RESID 19 (S): 2.192 ----- ----- 0.384 ----- -0.062 RESID 21 (R): -4.054 ----- 0.856 -0.370 ----- -0.572 RESID 22 (E): 5.478 ----- -1.085 -0.447 ----- 0.457 RESID 23 (V): 1.489 ----- -2.178 0.341 ----- -0.933 RESID 24 (T): 1.397 ----- 0.675 0.294 ----- -1.045 RESID 25 (M): -1.959 ----- -0.411 0.312 ----- 1.254 RESID 26 (K): 2.647 ----- -0.592 -0.820 ----- 0.012 RESID 27 (K): -1.614 ----- 0.222 0.793 ----- -0.110 RESID 28 (G): 2.854 ----- -0.283 -0.198 ----- -0.084 RESID 29 (D): -0.537 ----- -1.237 2.084 ----- 0.495 RESID 30 (I): 3.617 ----- 1.574 0.838 ----- -0.081 RESID 31 (L): 0.045 ----- -0.142 -0.161 ----- 0.486 RESID 32 (T): 0.030 ----- 0.102 1.643 ----- 0.058 RESID 33 (L): 4.129 ----- -1.585 1.073 ----- 0.660 RESID 34 (L): 3.600 ----- 1.685 -1.068 ----- 0.468 RESID 35 (N): -2.909 ----- -0.421 1.931 ----- -0.604 RESID 36 (S): 5.513 ----- -2.142 -3.280 ----- 0.252 RESID 37 (T): -1.025 ----- 1.126 3.490 ----- 0.052 RESID 38 (N): 1.634 ----- -0.763 0.838 ----- 0.426 RESID 39 (K): 2.650 ----- -0.744 -0.198 ----- 0.590 RESID 40 (D): -3.105 ----- 1.238 0.459 ----- -0.307 RESID 41 (W): 2.913 ----- -0.287 0.308 ----- 0.467 RESID 42 (W): 1.476 ----- -1.375 -1.270 ----- 1.458 RESID 43 (K): 1.636 ----- 0.677 0.267 ----- 0.264 RESID 44 (V): 1.166 ----- -0.177 -1.653 ----- 0.935 RESID 45 (E): -6.370 ----- 0.051 -0.816 ----- -0.055 RESID 46 (V): -1.843 ----- -0.732 -0.689 ----- -0.144 RESID 47 (N): 0.192 ----- -0.379 -0.824 ----- 0.245 RESID 48 (D): -7.704 ----- -0.195 0.304 ----- 0.390 RESID 49 (R): 1.275 ----- -0.033 0.224 ----- 0.392 RESID 50 (Q): -0.345 ----- 0.602 -0.579 ----- -0.094 RESID 51 (G): 1.046 ----- -1.655 0.131 ----- 0.740 RESID 52 (F): 0.137 ----- 1.250 1.799 ----- 0.614 RESID 53 (V): -12.164 ----- ----- 0.856 ----- 0.429 RESID 55 (A): -0.419 ----- -0.565 -0.222 ----- -1.408 RESID 56 (A): -4.842 ----- 0.888 -0.653 ----- -0.808 RESID 57 (Y): -1.378 ----- 0.820 -1.092 ----- 0.103 RESID 58 (V): -7.377 ----- -0.017 -2.269 ----- 0.035 RESID 59 (K): -5.465 ----- 1.348 -0.779 ----- 0.156 RESID 60 (K): 3.243 ----- -0.618 1.257 ----- 0.504 RESID 61 (L): 1.116 ----- -3.213 -1.137 ----- 0.113 DATA CS_STAT_INFO N RMS: 3.867 ppm Count: 58 Average Difference: -0.017 +/- 3.901 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.180 ppm Count: 55 Average Difference: -0.036 +/- 1.190 ppm DATA CS_STAT_INFO CA RMS: 1.245 ppm Count: 58 Average Difference: 0.067 +/- 1.254 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 58 Average Difference: -0.120 +/- 0.547 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.220 123.220 123.574 -0.354 RESID 2 (D): C 175.703 175.703 176.105 -0.402 RESID 2 (D): CA 54.041 54.041 54.715 -0.674 RESID 2 (D): H 8.738 8.738 8.709 0.029 RESID 3 (E): N 121.895 121.895 116.745 5.150 RESID 3 (E): C 176.480 176.480 174.650 1.830 RESID 3 (E): CA 56.128 56.128 56.391 -0.263 RESID 3 (E): H 8.570 8.570 7.830 0.740 RESID 4 (T): N 114.607 114.607 114.238 0.369 RESID 4 (T): C 175.417 175.417 173.303 2.114 RESID 4 (T): CA 62.685 62.685 61.926 0.759 RESID 4 (T): H 8.176 8.176 7.846 0.330 RESID 5 (G): N 111.430 111.430 110.664 0.766 RESID 5 (G): C 173.777 173.777 172.744 1.033 RESID 5 (G): CA 45.560 45.560 45.926 -0.366 RESID 5 (G): H 8.344 8.344 7.794 0.550 RESID 6 (K): N 119.850 119.850 124.410 -4.560 RESID 6 (K): C 176.049 176.049 176.592 -0.543 RESID 6 (K): CA 55.914 55.914 57.529 -1.615 RESID 6 (K): H 7.903 7.903 8.272 -0.369 RESID 7 (E): N 123.025 123.025 118.971 4.054 RESID 7 (E): C 174.172 174.172 174.672 -0.500 RESID 7 (E): CA 55.459 55.459 57.429 -1.970 RESID 7 (E): H 8.562 8.562 8.688 -0.126 RESID 8 (L): N 123.147 123.147 116.813 6.334 RESID 8 (L): C 177.495 177.495 174.568 2.927 RESID 8 (L): CA 53.425 53.425 53.548 -0.123 RESID 8 (L): H 8.292 8.292 7.297 0.995 RESID 9 (V): N 111.799 111.799 116.427 -4.628 RESID 9 (V): CA 57.894 57.894 59.142 -1.248 RESID 9 (V): H 9.051 9.051 7.974 1.077 RESID 10 (L): N 123.127 123.127 124.363 -1.236 RESID 10 (L): C 176.729 176.729 175.605 1.124 RESID 10 (L): CA 52.489 52.489 53.422 -0.933 RESID 10 (L): H 8.864 8.864 8.688 0.176 RESID 11 (A): N 126.907 126.907 127.402 -0.495 RESID 11 (A): C 178.406 178.406 177.108 1.298 RESID 11 (A): CA 52.515 52.515 51.951 0.564 RESID 11 (A): H 8.988 8.988 8.499 0.489 RESID 12 (L): N 127.694 127.694 125.861 1.833 RESID 12 (L): C 175.046 175.046 176.200 -1.154 RESID 12 (L): CA 55.727 55.727 56.303 -0.576 RESID 12 (L): H 9.136 9.136 8.590 0.546 RESID 13 (Y): N 111.415 111.415 115.197 -3.782 RESID 13 (Y): C 173.844 173.844 173.518 0.326 RESID 13 (Y): CA 54.656 54.656 56.657 -2.001 RESID 13 (Y): H 6.979 6.979 7.435 -0.456 RESID 14 (D): N 117.591 117.591 122.418 -4.827 RESID 14 (D): C 176.140 176.140 174.924 1.216 RESID 14 (D): CA 54.522 54.522 55.403 -0.881 RESID 14 (D): H 8.260 8.260 8.839 -0.579 RESID 15 (Y): N 119.917 119.917 120.762 -0.845 RESID 15 (Y): C 172.859 172.859 173.792 -0.933 RESID 15 (Y): CA 59.661 59.661 58.082 1.579 RESID 15 (Y): H 8.580 8.580 8.725 -0.145 RESID 16 (Q): N 127.024 127.024 119.329 7.695 RESID 16 (Q): C 176.377 176.377 176.182 0.195 RESID 16 (Q): CA 53.666 53.666 55.205 -1.539 RESID 16 (Q): H 7.450 7.450 7.762 -0.312 RESID 17 (E): N 122.837 122.837 124.791 -1.954 RESID 17 (E): C 176.140 176.140 174.567 1.573 RESID 17 (E): CA 56.075 56.075 57.425 -1.350 RESID 17 (E): H 7.899 7.899 8.791 -0.892 RESID 18 (K): N 120.622 120.622 121.877 -1.255 RESID 18 (K): C 176.267 176.267 175.337 0.930 RESID 18 (K): CA 55.245 55.245 56.025 -0.780 RESID 18 (K): H 8.649 8.649 8.374 0.275 RESID 19 (S): N 115.184 115.184 115.752 -0.568 RESID 19 (S): CA 56.824 56.824 55.984 0.840 RESID 19 (S): H 7.552 7.552 8.013 -0.461 RESID 21 (R): N 113.440 113.440 118.013 -4.573 RESID 21 (R): C 176.638 176.638 175.222 1.416 RESID 21 (R): CA 56.208 56.208 55.381 0.827 RESID 21 (R): H 7.596 7.596 7.899 -0.303 RESID 22 (E): N 121.392 121.392 118.937 2.455 RESID 22 (E): C 174.500 174.500 174.108 0.392 RESID 22 (E): CA 55.352 55.352 57.045 -1.693 RESID 22 (E): H 7.746 7.746 7.541 0.205 RESID 23 (V): N 114.115 114.115 123.643 -9.528 RESID 23 (V): C 172.337 172.337 174.348 -2.011 RESID 23 (V): CA 59.875 59.875 61.014 -1.139 RESID 23 (V): H 7.318 7.318 8.395 -1.077 RESID 24 (T): N 118.996 118.996 119.323 -0.327 RESID 24 (T): C 174.451 174.451 173.394 1.057 RESID 24 (T): CA 61.641 61.641 60.901 0.740 RESID 24 (T): H 7.324 7.324 8.592 -1.268 RESID 25 (M): N 121.901 121.901 125.775 -3.874 RESID 25 (M): C 173.931 173.931 174.164 -0.233 RESID 25 (M): CA 54.389 54.389 55.267 -0.878 RESID 25 (M): H 9.432 9.432 8.589 0.843 RESID 26 (K): N 124.169 124.169 122.950 1.219 RESID 26 (K): C 175.002 175.002 175.336 -0.334 RESID 26 (K): CA 53.666 53.666 54.994 -1.328 RESID 26 (K): H 8.634 8.634 8.556 0.078 RESID 27 (K): N 122.603 122.603 126.082 -3.479 RESID 27 (K): C 177.318 177.318 177.398 -0.080 RESID 27 (K): CA 58.644 58.644 58.206 0.438 RESID 27 (K): H 8.919 8.919 9.017 -0.098 RESID 28 (G): N 115.585 115.585 114.534 1.051 RESID 28 (G): C 174.193 174.193 174.343 -0.150 RESID 28 (G): CA 44.888 44.888 45.028 -0.140 RESID 28 (G): H 8.732 8.732 8.312 0.420 RESID 29 (D): N 121.770 121.770 121.732 0.038 RESID 29 (D): C 174.281 174.281 175.373 -1.092 RESID 29 (D): CA 55.486 55.486 53.892 1.593 RESID 29 (D): H 8.388 8.388 7.666 0.722 RESID 30 (I): N 120.469 120.469 117.671 2.798 RESID 30 (I): C 176.356 176.356 174.986 1.370 RESID 30 (I): CA 60.249 60.249 59.890 0.359 RESID 30 (I): H 8.033 8.033 8.044 -0.011 RESID 31 (L): N 127.129 127.129 128.304 -1.175 RESID 31 (L): C 175.745 175.745 176.191 -0.446 RESID 31 (L): CA 53.907 53.907 53.644 0.263 RESID 31 (L): H 9.223 9.223 8.030 1.193 RESID 32 (T): N 117.055 117.055 118.069 -1.014 RESID 32 (T): C 173.844 173.844 173.397 0.447 RESID 32 (T): CA 63.247 63.247 61.744 1.503 RESID 32 (T): H 8.360 8.360 8.416 -0.056 RESID 33 (L): N 128.815 128.815 127.458 1.357 RESID 33 (L): C 174.718 174.718 176.242 -1.524 RESID 33 (L): CA 54.870 54.870 54.688 0.182 RESID 33 (L): H 8.937 8.937 8.553 0.384 RESID 34 (L): N 126.230 126.230 127.403 -1.173 RESID 34 (L): C 177.689 177.689 176.680 1.009 RESID 34 (L): CA 55.218 55.218 55.807 -0.589 RESID 34 (L): H 8.929 8.929 8.448 0.481 RESID 35 (N): N 113.879 113.879 114.128 -0.249 RESID 35 (N): C 174.565 174.565 173.448 1.117 RESID 35 (N): CA 54.576 54.576 53.038 1.538 RESID 35 (N): H 7.489 7.489 7.909 -0.420 RESID 36 (S): N 123.684 123.684 118.656 5.028 RESID 36 (S): C 173.503 173.503 174.781 -1.278 RESID 36 (S): CA 56.904 56.904 58.996 -2.092 RESID 36 (S): H 9.086 9.086 8.784 0.302 RESID 37 (T): N 115.012 115.012 119.177 -4.165 RESID 37 (T): C 175.417 175.417 174.995 0.422 RESID 37 (T): CA 65.521 65.521 64.445 1.076 RESID 37 (T): H 8.071 8.071 8.474 -0.403 RESID 38 (N): N 122.517 122.517 114.496 8.021 RESID 38 (N): C 174.696 174.696 172.706 1.990 RESID 38 (N): CA 53.479 53.479 52.458 1.021 RESID 38 (N): H 8.595 8.595 7.196 1.399 RESID 39 (K): N 120.851 120.851 118.535 2.316 RESID 39 (K): C 176.444 176.444 177.136 -0.692 RESID 39 (K): CA 58.403 58.403 58.674 -0.271 RESID 39 (K): H 8.416 8.416 8.363 0.053 RESID 40 (D): N 114.427 114.427 118.098 -3.671 RESID 40 (D): C 176.960 176.960 175.780 1.180 RESID 40 (D): CA 55.352 55.352 56.340 -0.988 RESID 40 (D): H 8.085 8.085 7.945 0.140 RESID 41 (W): N 122.708 122.708 119.026 3.682 RESID 41 (W): C 174.303 174.303 174.329 -0.026 RESID 41 (W): CA 56.208 56.208 55.156 1.052 RESID 41 (W): H 8.096 8.096 7.256 0.840 RESID 42 (W): N 124.707 124.707 122.177 2.530 RESID 42 (W): C 174.303 174.303 174.983 -0.680 RESID 42 (W): CA 53.987 53.987 56.112 -2.125 RESID 42 (W): H 9.245 9.245 8.296 0.949 RESID 43 (K): N 124.005 124.005 120.475 3.530 RESID 43 (K): C 175.482 175.482 175.091 0.391 RESID 43 (K): CA 55.379 55.379 54.890 0.489 RESID 43 (K): H 8.783 8.783 9.022 -0.239 RESID 44 (V): N 122.139 122.139 125.330 -3.191 RESID 44 (V): C 173.472 173.472 173.779 -0.307 RESID 44 (V): CA 59.072 59.072 59.568 -0.496 RESID 44 (V): H 9.287 9.287 8.783 0.504 RESID 45 (E): N 118.524 118.524 127.003 -8.479 RESID 45 (E): C 174.827 174.827 175.562 -0.735 RESID 45 (E): CA 54.174 54.174 54.748 -0.574 RESID 45 (E): H 8.566 8.566 8.066 0.500 RESID 46 (V): N 124.904 124.904 125.291 -0.387 RESID 46 (V): C 174.608 174.608 175.544 -0.936 RESID 46 (V): CA 60.651 60.651 61.343 -0.692 RESID 46 (V): H 8.774 8.774 8.025 0.749 RESID 47 (N): N 126.530 126.530 126.731 -0.201 RESID 47 (N): C 174.259 174.259 175.042 -0.783 RESID 47 (N): CA 55.245 55.245 55.735 -0.490 RESID 47 (N): H 9.356 9.356 9.026 0.330 RESID 48 (D): N 112.420 112.420 119.010 -6.590 RESID 48 (D): C 174.521 174.521 174.657 -0.136 RESID 48 (D): CA 54.683 54.683 54.427 0.256 RESID 48 (D): H 8.628 8.628 8.281 0.347 RESID 49 (R): N 120.379 120.379 119.118 1.261 RESID 49 (R): C 174.477 174.477 174.329 0.148 RESID 49 (R): CA 55.298 55.298 54.467 0.831 RESID 49 (R): H 8.069 8.069 7.919 0.150 RESID 50 (Q): N 118.647 118.647 119.046 -0.399 RESID 50 (Q): C 175.963 175.963 174.183 1.780 RESID 50 (Q): CA 53.425 53.425 54.790 -1.365 RESID 50 (Q): H 8.432 8.432 8.532 -0.100 RESID 51 (G): N 107.028 107.028 108.614 -1.586 RESID 51 (G): C 170.479 170.479 172.249 -1.770 RESID 51 (G): CA 45.638 45.638 45.454 0.184 RESID 51 (G): H 8.534 8.534 8.334 0.200 RESID 52 (F): N 119.030 119.030 118.482 0.548 RESID 52 (F): C 175.635 175.635 174.484 1.151 RESID 52 (F): CA 58.724 58.724 57.467 1.257 RESID 52 (F): H 9.098 9.098 7.903 1.195 RESID 53 (V): N 110.897 110.897 120.424 -9.527 RESID 53 (V): CA 58.108 58.108 59.287 -1.179 RESID 53 (V): H 8.942 8.942 8.513 0.429 RESID 55 (A): N 129.055 129.055 129.188 -0.133 RESID 55 (A): C 178.565 178.565 178.748 -0.183 RESID 55 (A): CA 54.629 54.629 55.082 -0.453 RESID 55 (A): H 7.355 7.355 8.950 -1.595 RESID 56 (A): N 113.282 113.282 118.637 -5.355 RESID 56 (A): C 178.214 178.214 177.884 0.330 RESID 56 (A): CA 52.943 52.943 53.893 -0.950 RESID 56 (A): H 7.750 7.750 8.344 -0.594 RESID 57 (Y): N 116.083 116.083 117.583 -1.500 RESID 57 (Y): C 174.565 174.565 173.996 0.569 RESID 57 (Y): CA 56.422 56.422 56.682 -0.260 RESID 57 (Y): H 7.611 7.611 7.648 -0.037 RESID 58 (V): N 110.965 110.965 118.001 -7.036 RESID 58 (V): C 173.647 173.647 174.205 -0.558 RESID 58 (V): CA 58.242 58.242 59.285 -1.043 RESID 58 (V): H 7.301 7.301 7.275 0.026 RESID 59 (K): N 118.586 118.586 125.345 -6.759 RESID 59 (K): C 176.160 176.160 174.673 1.487 RESID 59 (K): CA 54.041 54.041 55.509 -1.468 RESID 59 (K): H 8.515 8.515 8.214 0.301 RESID 60 (K): N 125.734 125.734 125.531 0.203 RESID 60 (K): C 176.793 176.793 176.643 0.150 RESID 60 (K): CA 58.617 58.617 55.262 3.355 RESID 60 (K): H 9.135 9.135 8.497 0.638 RESID 61 (L): N 125.061 125.061 122.915 2.146 RESID 61 (L): C 174.106 174.106 175.118 -1.012 RESID 61 (L): CA 54.977 54.977 56.078 -1.101 RESID 61 (L): H 8.384 8.384 8.736 -0.352 N HA C CA CB H RESID 3 (E): 5.150 ----- 1.830 -0.263 ----- 0.740 RESID 4 (T): 0.369 ----- 2.114 0.759 ----- 0.330 RESID 5 (G): 0.766 ----- 1.033 -0.366 ----- 0.550 RESID 6 (K): -4.560 ----- -0.543 -1.615 ----- -0.369 RESID 7 (E): 4.054 ----- -0.500 -1.970 ----- -0.126 RESID 8 (L): 6.334 ----- 2.927 -0.123 ----- 0.995 RESID 9 (V): -4.628 ----- ----- -1.248 ----- 1.077 RESID 10 (L): -1.236 ----- 1.124 -0.933 ----- 0.176 RESID 11 (A): -0.495 ----- 1.298 0.564 ----- 0.489 RESID 12 (L): 1.833 ----- -1.154 -0.576 ----- 0.546 RESID 13 (Y): -3.782 ----- 0.326 -2.001 ----- -0.456 RESID 14 (D): -4.827 ----- 1.216 -0.881 ----- -0.579 RESID 15 (Y): -0.845 ----- -0.933 1.579 ----- -0.145 RESID 16 (Q): 7.695 ----- 0.195 -1.539 ----- -0.312 RESID 17 (E): -1.954 ----- 1.573 -1.350 ----- -0.892 RESID 18 (K): -1.255 ----- 0.930 -0.780 ----- 0.275 RESID 19 (S): -0.568 ----- ----- 0.840 ----- -0.461 RESID 21 (R): -4.573 ----- 1.416 0.827 ----- -0.303 RESID 22 (E): 2.455 ----- 0.392 -1.693 ----- 0.205 RESID 23 (V): -9.528 ----- -2.011 -1.139 ----- -1.077 RESID 24 (T): -0.327 ----- 1.057 0.740 ----- -1.268 RESID 25 (M): -3.874 ----- -0.233 -0.878 ----- 0.843 RESID 26 (K): 1.219 ----- -0.334 -1.328 ----- 0.078 RESID 27 (K): -3.479 ----- -0.080 0.438 ----- -0.098 RESID 28 (G): 1.051 ----- -0.150 -0.140 ----- 0.420 RESID 29 (D): 0.038 ----- -1.092 1.593 ----- 0.722 RESID 30 (I): 2.798 ----- 1.370 0.359 ----- -0.011 RESID 31 (L): -1.175 ----- -0.446 0.263 ----- 1.193 RESID 32 (T): -1.014 ----- 0.447 1.503 ----- -0.056 RESID 33 (L): 1.357 ----- -1.524 0.182 ----- 0.384 RESID 34 (L): -1.173 ----- 1.009 -0.589 ----- 0.481 RESID 35 (N): -0.249 ----- 1.117 1.538 ----- -0.420 RESID 36 (S): 5.028 ----- -1.278 -2.092 ----- 0.302 RESID 37 (T): -4.165 ----- 0.422 1.076 ----- -0.403 RESID 38 (N): 8.021 ----- 1.990 1.021 ----- 1.399 RESID 39 (K): 2.316 ----- -0.692 -0.271 ----- 0.053 RESID 40 (D): -3.671 ----- 1.180 -0.988 ----- 0.140 RESID 41 (W): 3.682 ----- -0.026 1.052 ----- 0.840 RESID 42 (W): 2.530 ----- -0.680 -2.125 ----- 0.949 RESID 43 (K): 3.530 ----- 0.391 0.489 ----- -0.239 RESID 44 (V): -3.191 ----- -0.307 -0.496 ----- 0.504 RESID 45 (E): -8.479 ----- -0.735 -0.574 ----- 0.500 RESID 46 (V): -0.387 ----- -0.936 -0.692 ----- 0.749 RESID 47 (N): -0.201 ----- -0.783 -0.490 ----- 0.330 RESID 48 (D): -6.590 ----- -0.136 0.256 ----- 0.347 RESID 49 (R): 1.261 ----- 0.148 0.831 ----- 0.150 RESID 50 (Q): -0.399 ----- 1.780 -1.365 ----- -0.100 RESID 51 (G): -1.586 ----- -1.770 0.184 ----- 0.200 RESID 52 (F): 0.548 ----- 1.151 1.257 ----- 1.195 RESID 53 (V): -9.527 ----- ----- -1.179 ----- 0.429 RESID 55 (A): -0.133 ----- -0.183 -0.453 ----- -1.595 RESID 56 (A): -5.355 ----- 0.330 -0.950 ----- -0.594 RESID 57 (Y): -1.500 ----- 0.569 -0.260 ----- -0.037 RESID 58 (V): -7.036 ----- -0.558 -1.043 ----- 0.026 RESID 59 (K): -6.759 ----- 1.487 -1.468 ----- 0.301 RESID 60 (K): 0.203 ----- 0.150 3.355 ----- 0.638 RESID 61 (L): 2.146 ----- -1.012 -1.101 ----- -0.352 DATA CS_STAT_INFO N RMS: 3.951 ppm Count: 58 Average Difference: 0.767 +/- 3.910 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.095 ppm Count: 55 Average Difference: -0.227 +/- 1.081 ppm DATA CS_STAT_INFO CA RMS: 1.151 ppm Count: 58 Average Difference: 0.257 +/- 1.131 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 58 Average Difference: -0.150 +/- 0.607 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.220 123.220 122.008 1.212 RESID 2 (D): C 175.703 175.703 175.421 0.282 RESID 2 (D): CA 54.041 54.041 54.702 -0.661 RESID 2 (D): H 8.738 8.738 8.118 0.620 RESID 3 (E): N 121.895 121.895 116.664 5.231 RESID 3 (E): C 176.480 176.480 174.986 1.494 RESID 3 (E): CA 56.128 56.128 57.654 -1.526 RESID 3 (E): H 8.570 8.570 8.627 -0.057 RESID 4 (T): N 114.607 114.607 110.210 4.397 RESID 4 (T): C 175.417 175.417 173.265 2.152 RESID 4 (T): CA 62.685 62.685 62.514 0.171 RESID 4 (T): H 8.176 8.176 7.752 0.424 RESID 5 (G): N 111.430 111.430 111.941 -0.511 RESID 5 (G): C 173.777 173.777 173.160 0.617 RESID 5 (G): CA 45.560 45.560 45.605 -0.045 RESID 5 (G): H 8.344 8.344 8.203 0.141 RESID 6 (K): N 119.850 119.850 121.583 -1.733 RESID 6 (K): C 176.049 176.049 176.364 -0.315 RESID 6 (K): CA 55.914 55.914 55.529 0.385 RESID 6 (K): H 7.903 7.903 8.003 -0.100 RESID 7 (E): N 123.025 123.025 126.142 -3.117 RESID 7 (E): C 174.172 174.172 175.410 -1.238 RESID 7 (E): CA 55.459 55.459 56.569 -1.110 RESID 7 (E): H 8.562 8.562 8.875 -0.313 RESID 8 (L): N 123.147 123.147 121.327 1.820 RESID 8 (L): C 177.495 177.495 174.245 3.250 RESID 8 (L): CA 53.425 53.425 53.924 -0.499 RESID 8 (L): H 8.292 8.292 8.121 0.171 RESID 9 (V): N 111.799 111.799 116.590 -4.791 RESID 9 (V): CA 57.894 57.894 60.370 -2.476 RESID 9 (V): H 9.051 9.051 7.983 1.068 RESID 10 (L): N 123.127 123.127 125.398 -2.271 RESID 10 (L): C 176.729 176.729 175.584 1.145 RESID 10 (L): CA 52.489 52.489 53.411 -0.923 RESID 10 (L): H 8.864 8.864 8.011 0.853 RESID 11 (A): N 126.907 126.907 123.514 3.393 RESID 11 (A): C 178.406 178.406 176.682 1.724 RESID 11 (A): CA 52.515 52.515 51.711 0.804 RESID 11 (A): H 8.988 8.988 8.137 0.851 RESID 12 (L): N 127.694 127.694 123.955 3.739 RESID 12 (L): C 175.046 175.046 175.898 -0.852 RESID 12 (L): CA 55.727 55.727 55.664 0.063 RESID 12 (L): H 9.136 9.136 8.412 0.724 RESID 13 (Y): N 111.415 111.415 117.024 -5.609 RESID 13 (Y): C 173.844 173.844 173.999 -0.155 RESID 13 (Y): CA 54.656 54.656 56.451 -1.795 RESID 13 (Y): H 6.979 6.979 7.814 -0.835 RESID 14 (D): N 117.591 117.591 124.106 -6.515 RESID 14 (D): C 176.140 176.140 175.497 0.643 RESID 14 (D): CA 54.522 54.522 55.450 -0.928 RESID 14 (D): H 8.260 8.260 8.703 -0.443 RESID 15 (Y): N 119.917 119.917 121.392 -1.475 RESID 15 (Y): C 172.859 172.859 173.775 -0.916 RESID 15 (Y): CA 59.661 59.661 57.244 2.417 RESID 15 (Y): H 8.580 8.580 8.252 0.328 RESID 16 (Q): N 127.024 127.024 120.714 6.310 RESID 16 (Q): C 176.377 176.377 175.568 0.809 RESID 16 (Q): CA 53.666 53.666 56.410 -2.744 RESID 16 (Q): H 7.450 7.450 8.197 -0.747 RESID 17 (E): N 122.837 122.837 127.047 -4.210 RESID 17 (E): C 176.140 176.140 174.762 1.378 RESID 17 (E): CA 56.075 56.075 56.010 0.066 RESID 17 (E): H 7.899 7.899 8.523 -0.624 RESID 18 (K): N 120.622 120.622 119.746 0.876 RESID 18 (K): C 176.267 176.267 174.801 1.466 RESID 18 (K): CA 55.245 55.245 56.751 -1.506 RESID 18 (K): H 8.649 8.649 8.048 0.601 RESID 19 (S): N 115.184 115.184 114.754 0.430 RESID 19 (S): CA 56.824 56.824 56.819 0.005 RESID 19 (S): H 7.552 7.552 7.841 -0.289 RESID 21 (R): N 113.440 113.440 118.017 -4.577 RESID 21 (R): C 176.638 176.638 176.770 -0.132 RESID 21 (R): CA 56.208 56.208 56.661 -0.453 RESID 21 (R): H 7.596 7.596 8.265 -0.669 RESID 22 (E): N 121.392 121.392 115.458 5.934 RESID 22 (E): C 174.500 174.500 174.790 -0.290 RESID 22 (E): CA 55.352 55.352 54.716 0.636 RESID 22 (E): H 7.746 7.746 7.530 0.216 RESID 23 (V): N 114.115 114.115 118.120 -4.005 RESID 23 (V): C 172.337 172.337 174.528 -2.191 RESID 23 (V): CA 59.875 59.875 59.561 0.314 RESID 23 (V): H 7.318 7.318 8.366 -1.048 RESID 24 (T): N 118.996 118.996 119.185 -0.189 RESID 24 (T): C 174.451 174.451 173.871 0.580 RESID 24 (T): CA 61.641 61.641 61.483 0.158 RESID 24 (T): H 7.324 7.324 8.403 -1.079 RESID 25 (M): N 121.901 121.901 123.697 -1.796 RESID 25 (M): C 173.931 173.931 174.380 -0.449 RESID 25 (M): CA 54.389 54.389 53.998 0.390 RESID 25 (M): H 9.432 9.432 8.287 1.145 RESID 26 (K): N 124.169 124.169 122.627 1.542 RESID 26 (K): C 175.002 175.002 175.976 -0.974 RESID 26 (K): CA 53.666 53.666 54.620 -0.953 RESID 26 (K): H 8.634 8.634 8.648 -0.014 RESID 27 (K): N 122.603 122.603 125.074 -2.471 RESID 27 (K): C 177.318 177.318 177.516 -0.198 RESID 27 (K): CA 58.644 58.644 57.857 0.787 RESID 27 (K): H 8.919 8.919 9.001 -0.082 RESID 28 (G): N 115.585 115.585 113.873 1.712 RESID 28 (G): C 174.193 174.193 174.796 -0.603 RESID 28 (G): CA 44.888 44.888 44.989 -0.101 RESID 28 (G): H 8.732 8.732 9.097 -0.365 RESID 29 (D): N 121.770 121.770 122.914 -1.144 RESID 29 (D): C 174.281 174.281 176.004 -1.723 RESID 29 (D): CA 55.486 55.486 54.645 0.841 RESID 29 (D): H 8.388 8.388 7.983 0.405 RESID 30 (I): N 120.469 120.469 115.468 5.001 RESID 30 (I): C 176.356 176.356 174.942 1.414 RESID 30 (I): CA 60.249 60.249 60.537 -0.288 RESID 30 (I): H 8.033 8.033 8.021 0.012 RESID 31 (L): N 127.129 127.129 127.143 -0.014 RESID 31 (L): C 175.745 175.745 176.483 -0.738 RESID 31 (L): CA 53.907 53.907 53.124 0.783 RESID 31 (L): H 9.223 9.223 8.976 0.247 RESID 32 (T): N 117.055 117.055 115.527 1.528 RESID 32 (T): C 173.844 173.844 173.918 -0.074 RESID 32 (T): CA 63.247 63.247 60.494 2.753 RESID 32 (T): H 8.360 8.360 8.305 0.055 RESID 33 (L): N 128.815 128.815 127.500 1.315 RESID 33 (L): C 174.718 174.718 176.163 -1.445 RESID 33 (L): CA 54.870 54.870 55.209 -0.339 RESID 33 (L): H 8.937 8.937 8.780 0.157 RESID 34 (L): N 126.230 126.230 128.898 -2.668 RESID 34 (L): C 177.689 177.689 176.577 1.112 RESID 34 (L): CA 55.218 55.218 55.492 -0.274 RESID 34 (L): H 8.929 8.929 8.845 0.084 RESID 35 (N): N 113.879 113.879 113.026 0.853 RESID 35 (N): C 174.565 174.565 173.363 1.202 RESID 35 (N): CA 54.576 54.576 53.617 0.959 RESID 35 (N): H 7.489 7.489 7.760 -0.271 RESID 36 (S): N 123.684 123.684 116.763 6.921 RESID 36 (S): C 173.503 173.503 173.694 -0.191 RESID 36 (S): CA 56.904 56.904 59.121 -2.217 RESID 36 (S): H 9.086 9.086 8.684 0.402 RESID 37 (T): N 115.012 115.012 115.355 -0.343 RESID 37 (T): C 175.417 175.417 173.406 2.011 RESID 37 (T): CA 65.521 65.521 63.305 2.216 RESID 37 (T): H 8.071 8.071 8.216 -0.145 RESID 38 (N): N 122.517 122.517 118.718 3.799 RESID 38 (N): C 174.696 174.696 174.614 0.082 RESID 38 (N): CA 53.479 53.479 52.492 0.987 RESID 38 (N): H 8.595 8.595 7.958 0.637 RESID 39 (K): N 120.851 120.851 121.986 -1.135 RESID 39 (K): C 176.444 176.444 177.675 -1.231 RESID 39 (K): CA 58.403 58.403 58.580 -0.176 RESID 39 (K): H 8.416 8.416 8.785 -0.369 RESID 40 (D): N 114.427 114.427 119.761 -5.334 RESID 40 (D): C 176.960 176.960 175.778 1.182 RESID 40 (D): CA 55.352 55.352 56.886 -1.534 RESID 40 (D): H 8.085 8.085 8.317 -0.232 RESID 41 (W): N 122.708 122.708 118.755 3.953 RESID 41 (W): C 174.303 174.303 174.510 -0.207 RESID 41 (W): CA 56.208 56.208 56.942 -0.734 RESID 41 (W): H 8.096 8.096 7.717 0.379 RESID 42 (W): N 124.707 124.707 125.748 -1.041 RESID 42 (W): C 174.303 174.303 174.899 -0.596 RESID 42 (W): CA 53.987 53.987 56.309 -2.322 RESID 42 (W): H 9.245 9.245 8.337 0.908 RESID 43 (K): N 124.005 124.005 121.464 2.541 RESID 43 (K): C 175.482 175.482 175.118 0.364 RESID 43 (K): CA 55.379 55.379 55.591 -0.212 RESID 43 (K): H 8.783 8.783 8.352 0.431 RESID 44 (V): N 122.139 122.139 117.988 4.151 RESID 44 (V): C 173.472 173.472 173.518 -0.046 RESID 44 (V): CA 59.072 59.072 60.048 -0.976 RESID 44 (V): H 9.287 9.287 8.537 0.750 RESID 45 (E): N 118.524 118.524 121.134 -2.610 RESID 45 (E): C 174.827 174.827 175.178 -0.351 RESID 45 (E): CA 54.174 54.174 54.971 -0.797 RESID 45 (E): H 8.566 8.566 8.031 0.535 RESID 46 (V): N 124.904 124.904 122.944 1.960 RESID 46 (V): C 174.608 174.608 175.496 -0.888 RESID 46 (V): CA 60.651 60.651 59.271 1.380 RESID 46 (V): H 8.774 8.774 8.035 0.739 RESID 47 (N): N 126.530 126.530 126.360 0.170 RESID 47 (N): C 174.259 174.259 174.854 -0.595 RESID 47 (N): CA 55.245 55.245 55.924 -0.679 RESID 47 (N): H 9.356 9.356 9.239 0.117 RESID 48 (D): N 112.420 112.420 118.894 -6.474 RESID 48 (D): C 174.521 174.521 175.214 -0.693 RESID 48 (D): CA 54.683 54.683 54.056 0.627 RESID 48 (D): H 8.628 8.628 8.598 0.030 RESID 49 (R): N 120.379 120.379 120.395 -0.016 RESID 49 (R): C 174.477 174.477 173.884 0.593 RESID 49 (R): CA 55.298 55.298 55.632 -0.334 RESID 49 (R): H 8.069 8.069 8.003 0.066 RESID 50 (Q): N 118.647 118.647 118.570 0.077 RESID 50 (Q): C 175.963 175.963 173.953 2.010 RESID 50 (Q): CA 53.425 53.425 55.015 -1.590 RESID 50 (Q): H 8.432 8.432 8.330 0.102 RESID 51 (G): N 107.028 107.028 109.381 -2.353 RESID 51 (G): C 170.479 170.479 172.041 -1.562 RESID 51 (G): CA 45.638 45.638 44.456 1.182 RESID 51 (G): H 8.534 8.534 8.489 0.045 RESID 52 (F): N 119.030 119.030 118.970 0.060 RESID 52 (F): C 175.635 175.635 175.680 -0.045 RESID 52 (F): CA 58.724 58.724 56.458 2.266 RESID 52 (F): H 9.098 9.098 8.486 0.612 RESID 53 (V): N 110.897 110.897 119.176 -8.279 RESID 53 (V): CA 58.108 58.108 58.237 -0.129 RESID 53 (V): H 8.942 8.942 8.251 0.691 RESID 55 (A): N 129.055 129.055 124.936 4.119 RESID 55 (A): C 178.565 178.565 178.913 -0.348 RESID 55 (A): CA 54.629 54.629 54.778 -0.149 RESID 55 (A): H 7.355 7.355 8.878 -1.523 RESID 56 (A): N 113.282 113.282 120.202 -6.920 RESID 56 (A): C 178.214 178.214 177.899 0.315 RESID 56 (A): CA 52.943 52.943 54.177 -1.234 RESID 56 (A): H 7.750 7.750 8.229 -0.479 RESID 57 (Y): N 116.083 116.083 117.605 -1.522 RESID 57 (Y): C 174.565 174.565 174.740 -0.175 RESID 57 (Y): CA 56.422 56.422 59.126 -2.704 RESID 57 (Y): H 7.611 7.611 7.487 0.124 RESID 58 (V): N 110.965 110.965 115.474 -4.509 RESID 58 (V): C 173.647 173.647 174.476 -0.829 RESID 58 (V): CA 58.242 58.242 59.362 -1.120 RESID 58 (V): H 7.301 7.301 7.398 -0.097 RESID 59 (K): N 118.586 118.586 124.892 -6.306 RESID 59 (K): C 176.160 176.160 175.048 1.112 RESID 59 (K): CA 54.041 54.041 54.608 -0.567 RESID 59 (K): H 8.515 8.515 7.975 0.540 RESID 60 (K): N 125.734 125.734 122.873 2.861 RESID 60 (K): C 176.793 176.793 176.759 0.034 RESID 60 (K): CA 58.617 58.617 55.300 3.317 RESID 60 (K): H 9.135 9.135 8.406 0.729 RESID 61 (L): N 125.061 125.061 119.387 5.674 RESID 61 (L): C 174.106 174.106 175.382 -1.276 RESID 61 (L): CA 54.977 54.977 55.733 -0.756 RESID 61 (L): H 8.384 8.384 8.441 -0.057 N HA C CA CB H RESID 3 (E): 5.231 ----- 1.494 -1.526 ----- -0.057 RESID 4 (T): 4.397 ----- 2.152 0.171 ----- 0.424 RESID 5 (G): -0.511 ----- 0.617 -0.045 ----- 0.141 RESID 6 (K): -1.733 ----- -0.315 0.385 ----- -0.100 RESID 7 (E): -3.117 ----- -1.238 -1.110 ----- -0.313 RESID 8 (L): 1.820 ----- 3.250 -0.499 ----- 0.171 RESID 9 (V): -4.791 ----- ----- -2.476 ----- 1.068 RESID 10 (L): -2.271 ----- 1.145 -0.923 ----- 0.853 RESID 11 (A): 3.393 ----- 1.724 0.804 ----- 0.851 RESID 12 (L): 3.739 ----- -0.852 0.063 ----- 0.724 RESID 13 (Y): -5.609 ----- -0.155 -1.795 ----- -0.835 RESID 14 (D): -6.515 ----- 0.643 -0.928 ----- -0.443 RESID 15 (Y): -1.475 ----- -0.916 2.417 ----- 0.328 RESID 16 (Q): 6.310 ----- 0.809 -2.744 ----- -0.747 RESID 17 (E): -4.210 ----- 1.378 0.066 ----- -0.624 RESID 18 (K): 0.876 ----- 1.466 -1.506 ----- 0.601 RESID 19 (S): 0.430 ----- ----- 0.005 ----- -0.289 RESID 21 (R): -4.577 ----- -0.132 -0.453 ----- -0.669 RESID 22 (E): 5.934 ----- -0.290 0.636 ----- 0.216 RESID 23 (V): -4.005 ----- -2.191 0.314 ----- -1.048 RESID 24 (T): -0.189 ----- 0.580 0.158 ----- -1.079 RESID 25 (M): -1.796 ----- -0.449 0.390 ----- 1.145 RESID 26 (K): 1.542 ----- -0.974 -0.953 ----- -0.014 RESID 27 (K): -2.471 ----- -0.198 0.787 ----- -0.082 RESID 28 (G): 1.712 ----- -0.603 -0.101 ----- -0.365 RESID 29 (D): -1.144 ----- -1.723 0.841 ----- 0.405 RESID 30 (I): 5.001 ----- 1.414 -0.288 ----- 0.012 RESID 31 (L): -0.014 ----- -0.738 0.783 ----- 0.247 RESID 32 (T): 1.528 ----- -0.074 2.753 ----- 0.055 RESID 33 (L): 1.315 ----- -1.445 -0.339 ----- 0.157 RESID 34 (L): -2.668 ----- 1.112 -0.274 ----- 0.084 RESID 35 (N): 0.853 ----- 1.202 0.959 ----- -0.271 RESID 36 (S): 6.921 ----- -0.191 -2.217 ----- 0.402 RESID 37 (T): -0.343 ----- 2.011 2.216 ----- -0.145 RESID 38 (N): 3.799 ----- 0.082 0.987 ----- 0.637 RESID 39 (K): -1.135 ----- -1.231 -0.176 ----- -0.369 RESID 40 (D): -5.334 ----- 1.182 -1.534 ----- -0.232 RESID 41 (W): 3.953 ----- -0.207 -0.734 ----- 0.379 RESID 42 (W): -1.041 ----- -0.596 -2.322 ----- 0.908 RESID 43 (K): 2.541 ----- 0.364 -0.212 ----- 0.431 RESID 44 (V): 4.151 ----- -0.046 -0.976 ----- 0.750 RESID 45 (E): -2.610 ----- -0.351 -0.797 ----- 0.535 RESID 46 (V): 1.960 ----- -0.888 1.380 ----- 0.739 RESID 47 (N): 0.170 ----- -0.595 -0.679 ----- 0.117 RESID 48 (D): -6.474 ----- -0.693 0.627 ----- 0.030 RESID 49 (R): -0.016 ----- 0.593 -0.334 ----- 0.066 RESID 50 (Q): 0.077 ----- 2.010 -1.590 ----- 0.102 RESID 51 (G): -2.353 ----- -1.562 1.182 ----- 0.045 RESID 52 (F): 0.060 ----- -0.045 2.266 ----- 0.612 RESID 53 (V): -8.279 ----- ----- -0.129 ----- 0.691 RESID 55 (A): 4.119 ----- -0.348 -0.149 ----- -1.523 RESID 56 (A): -6.920 ----- 0.315 -1.234 ----- -0.479 RESID 57 (Y): -1.522 ----- -0.175 -2.704 ----- 0.124 RESID 58 (V): -4.509 ----- -0.829 -1.120 ----- -0.097 RESID 59 (K): -6.306 ----- 1.112 -0.567 ----- 0.540 RESID 60 (K): 2.861 ----- 0.034 3.317 ----- 0.729 RESID 61 (L): 5.674 ----- -1.276 -0.756 ----- -0.057 DATA CS_STAT_INFO N RMS: 3.725 ppm Count: 58 Average Difference: 0.213 +/- 3.751 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.108 ppm Count: 55 Average Difference: -0.103 +/- 1.113 ppm DATA CS_STAT_INFO CA RMS: 1.307 ppm Count: 58 Average Difference: 0.196 +/- 1.303 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 58 Average Difference: -0.105 +/- 0.558 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.220 123.220 122.403 0.817 RESID 2 (D): C 175.703 175.703 176.068 -0.365 RESID 2 (D): CA 54.041 54.041 54.671 -0.630 RESID 2 (D): H 8.738 8.738 8.487 0.251 RESID 3 (E): N 121.895 121.895 117.307 4.588 RESID 3 (E): C 176.480 176.480 174.617 1.863 RESID 3 (E): CA 56.128 56.128 57.163 -1.034 RESID 3 (E): H 8.570 8.570 8.708 -0.138 RESID 4 (T): N 114.607 114.607 111.109 3.498 RESID 4 (T): C 175.417 175.417 173.415 2.002 RESID 4 (T): CA 62.685 62.685 62.190 0.495 RESID 4 (T): H 8.176 8.176 7.906 0.270 RESID 5 (G): N 111.430 111.430 109.591 1.839 RESID 5 (G): C 173.777 173.777 173.021 0.756 RESID 5 (G): CA 45.560 45.560 45.635 -0.075 RESID 5 (G): H 8.344 8.344 7.980 0.364 RESID 6 (K): N 119.850 119.850 124.764 -4.914 RESID 6 (K): C 176.049 176.049 176.764 -0.715 RESID 6 (K): CA 55.914 55.914 57.230 -1.315 RESID 6 (K): H 7.903 7.903 8.305 -0.402 RESID 7 (E): N 123.025 123.025 120.194 2.831 RESID 7 (E): C 174.172 174.172 174.494 -0.322 RESID 7 (E): CA 55.459 55.459 57.375 -1.916 RESID 7 (E): H 8.562 8.562 8.793 -0.231 RESID 8 (L): N 123.147 123.147 117.211 5.936 RESID 8 (L): C 177.495 177.495 174.729 2.766 RESID 8 (L): CA 53.425 53.425 53.493 -0.068 RESID 8 (L): H 8.292 8.292 7.390 0.902 RESID 9 (V): N 111.799 111.799 118.800 -7.001 RESID 9 (V): CA 57.894 57.894 60.328 -2.434 RESID 9 (V): H 9.051 9.051 8.218 0.833 RESID 10 (L): N 123.127 123.127 125.347 -2.220 RESID 10 (L): C 176.729 176.729 175.862 0.867 RESID 10 (L): CA 52.489 52.489 54.039 -1.550 RESID 10 (L): H 8.864 8.864 8.876 -0.012 RESID 11 (A): N 126.907 126.907 126.328 0.579 RESID 11 (A): C 178.406 178.406 176.435 1.971 RESID 11 (A): CA 52.515 52.515 51.457 1.058 RESID 11 (A): H 8.988 8.988 8.491 0.497 RESID 12 (L): N 127.694 127.694 125.922 1.772 RESID 12 (L): C 175.046 175.046 176.286 -1.240 RESID 12 (L): CA 55.727 55.727 55.862 -0.135 RESID 12 (L): H 9.136 9.136 8.186 0.950 RESID 13 (Y): N 111.415 111.415 117.679 -6.264 RESID 13 (Y): C 173.844 173.844 174.540 -0.696 RESID 13 (Y): CA 54.656 54.656 57.483 -2.827 RESID 13 (Y): H 6.979 6.979 7.598 -0.619 RESID 14 (D): N 117.591 117.591 122.163 -4.572 RESID 14 (D): C 176.140 176.140 175.676 0.464 RESID 14 (D): CA 54.522 54.522 57.057 -2.535 RESID 14 (D): H 8.260 8.260 8.223 0.037 RESID 15 (Y): N 119.917 119.917 115.431 4.486 RESID 15 (Y): C 172.859 172.859 175.432 -2.573 RESID 15 (Y): CA 59.661 59.661 59.068 0.593 RESID 15 (Y): H 8.580 8.580 8.027 0.553 RESID 16 (Q): N 127.024 127.024 119.286 7.738 RESID 16 (Q): C 176.377 176.377 175.775 0.602 RESID 16 (Q): CA 53.666 53.666 56.345 -2.679 RESID 16 (Q): H 7.450 7.450 7.949 -0.499 RESID 17 (E): N 122.837 122.837 124.015 -1.178 RESID 17 (E): C 176.140 176.140 177.036 -0.896 RESID 17 (E): CA 56.075 56.075 55.509 0.566 RESID 17 (E): H 7.899 7.899 8.377 -0.478 RESID 18 (K): N 120.622 120.622 119.148 1.474 RESID 18 (K): C 176.267 176.267 176.150 0.117 RESID 18 (K): CA 55.245 55.245 56.339 -1.094 RESID 18 (K): H 8.649 8.649 8.475 0.174 RESID 19 (S): N 115.184 115.184 115.970 -0.786 RESID 19 (S): CA 56.824 56.824 57.944 -1.120 RESID 19 (S): H 7.552 7.552 7.888 -0.336 RESID 21 (R): N 113.440 113.440 117.343 -3.903 RESID 21 (R): C 176.638 176.638 176.046 0.592 RESID 21 (R): CA 56.208 56.208 55.998 0.210 RESID 21 (R): H 7.596 7.596 7.795 -0.199 RESID 22 (E): N 121.392 121.392 119.350 2.042 RESID 22 (E): C 174.500 174.500 174.474 0.026 RESID 22 (E): CA 55.352 55.352 57.052 -1.700 RESID 22 (E): H 7.746 7.746 7.791 -0.045 RESID 23 (V): N 114.115 114.115 116.431 -2.316 RESID 23 (V): C 172.337 172.337 173.886 -1.549 RESID 23 (V): CA 59.875 59.875 60.674 -0.799 RESID 23 (V): H 7.318 7.318 7.893 -0.575 RESID 24 (T): N 118.996 118.996 119.632 -0.636 RESID 24 (T): C 174.451 174.451 173.138 1.313 RESID 24 (T): CA 61.641 61.641 60.883 0.758 RESID 24 (T): H 7.324 7.324 8.383 -1.059 RESID 25 (M): N 121.901 121.901 123.895 -1.994 RESID 25 (M): C 173.931 173.931 174.283 -0.352 RESID 25 (M): CA 54.389 54.389 53.349 1.040 RESID 25 (M): H 9.432 9.432 7.894 1.538 RESID 26 (K): N 124.169 124.169 121.353 2.816 RESID 26 (K): C 175.002 175.002 176.089 -1.087 RESID 26 (K): CA 53.666 53.666 55.064 -1.398 RESID 26 (K): H 8.634 8.634 8.530 0.104 RESID 27 (K): N 122.603 122.603 123.740 -1.137 RESID 27 (K): C 177.318 177.318 177.298 0.020 RESID 27 (K): CA 58.644 58.644 57.684 0.960 RESID 27 (K): H 8.919 8.919 8.714 0.205 RESID 28 (G): N 115.585 115.585 111.775 3.810 RESID 28 (G): C 174.193 174.193 174.376 -0.183 RESID 28 (G): CA 44.888 44.888 44.778 0.111 RESID 28 (G): H 8.732 8.732 8.530 0.202 RESID 29 (D): N 121.770 121.770 120.823 0.947 RESID 29 (D): C 174.281 174.281 174.769 -0.488 RESID 29 (D): CA 55.486 55.486 54.682 0.804 RESID 29 (D): H 8.388 8.388 7.627 0.761 RESID 30 (I): N 120.469 120.469 120.190 0.279 RESID 30 (I): C 176.356 176.356 175.642 0.714 RESID 30 (I): CA 60.249 60.249 60.833 -0.584 RESID 30 (I): H 8.033 8.033 8.343 -0.310 RESID 31 (L): N 127.129 127.129 130.310 -3.181 RESID 31 (L): C 175.745 175.745 176.106 -0.361 RESID 31 (L): CA 53.907 53.907 54.208 -0.301 RESID 31 (L): H 9.223 9.223 8.276 0.947 RESID 32 (T): N 117.055 117.055 118.381 -1.326 RESID 32 (T): C 173.844 173.844 174.262 -0.418 RESID 32 (T): CA 63.247 63.247 61.248 1.999 RESID 32 (T): H 8.360 8.360 8.469 -0.109 RESID 33 (L): N 128.815 128.815 125.600 3.215 RESID 33 (L): C 174.718 174.718 176.231 -1.513 RESID 33 (L): CA 54.870 54.870 55.107 -0.237 RESID 33 (L): H 8.937 8.937 8.667 0.270 RESID 34 (L): N 126.230 126.230 126.203 0.027 RESID 34 (L): C 177.689 177.689 176.600 1.089 RESID 34 (L): CA 55.218 55.218 56.063 -0.845 RESID 34 (L): H 8.929 8.929 8.851 0.078 RESID 35 (N): N 113.879 113.879 115.187 -1.308 RESID 35 (N): C 174.565 174.565 172.928 1.637 RESID 35 (N): CA 54.576 54.576 52.634 1.942 RESID 35 (N): H 7.489 7.489 7.876 -0.387 RESID 36 (S): N 123.684 123.684 115.649 8.035 RESID 36 (S): C 173.503 173.503 174.125 -0.622 RESID 36 (S): CA 56.904 56.904 57.866 -0.962 RESID 36 (S): H 9.086 9.086 8.520 0.566 RESID 37 (T): N 115.012 115.012 119.912 -4.900 RESID 37 (T): C 175.417 175.417 174.479 0.938 RESID 37 (T): CA 65.521 65.521 62.446 3.075 RESID 37 (T): H 8.071 8.071 8.467 -0.396 RESID 38 (N): N 122.517 122.517 119.741 2.776 RESID 38 (N): C 174.696 174.696 174.824 -0.128 RESID 38 (N): CA 53.479 53.479 52.841 0.638 RESID 38 (N): H 8.595 8.595 8.280 0.315 RESID 39 (K): N 120.851 120.851 120.993 -0.142 RESID 39 (K): C 176.444 176.444 176.783 -0.339 RESID 39 (K): CA 58.403 58.403 58.036 0.367 RESID 39 (K): H 8.416 8.416 8.685 -0.269 RESID 40 (D): N 114.427 114.427 117.539 -3.112 RESID 40 (D): C 176.960 176.960 176.690 0.270 RESID 40 (D): CA 55.352 55.352 55.623 -0.272 RESID 40 (D): H 8.085 8.085 8.236 -0.151 RESID 41 (W): N 122.708 122.708 120.772 1.936 RESID 41 (W): C 174.303 174.303 175.042 -0.739 RESID 41 (W): CA 56.208 56.208 56.638 -0.430 RESID 41 (W): H 8.096 8.096 7.857 0.239 RESID 42 (W): N 124.707 124.707 124.246 0.461 RESID 42 (W): C 174.303 174.303 174.679 -0.376 RESID 42 (W): CA 53.987 53.987 56.096 -2.109 RESID 42 (W): H 9.245 9.245 8.267 0.978 RESID 43 (K): N 124.005 124.005 124.682 -0.677 RESID 43 (K): C 175.482 175.482 174.611 0.871 RESID 43 (K): CA 55.379 55.379 54.922 0.457 RESID 43 (K): H 8.783 8.783 8.320 0.463 RESID 44 (V): N 122.139 122.139 123.171 -1.032 RESID 44 (V): C 173.472 173.472 173.910 -0.438 RESID 44 (V): CA 59.072 59.072 60.394 -1.322 RESID 44 (V): H 9.287 9.287 8.523 0.764 RESID 45 (E): N 118.524 118.524 126.076 -7.552 RESID 45 (E): C 174.827 174.827 174.833 -0.006 RESID 45 (E): CA 54.174 54.174 55.078 -0.904 RESID 45 (E): H 8.566 8.566 8.106 0.460 RESID 46 (V): N 124.904 124.904 122.347 2.557 RESID 46 (V): C 174.608 174.608 175.983 -1.375 RESID 46 (V): CA 60.651 60.651 61.495 -0.844 RESID 46 (V): H 8.774 8.774 8.356 0.418 RESID 47 (N): N 126.530 126.530 127.086 -0.556 RESID 47 (N): C 174.259 174.259 174.730 -0.471 RESID 47 (N): CA 55.245 55.245 54.367 0.878 RESID 47 (N): H 9.356 9.356 9.023 0.334 RESID 48 (D): N 112.420 112.420 119.521 -7.101 RESID 48 (D): C 174.521 174.521 174.590 -0.069 RESID 48 (D): CA 54.683 54.683 55.038 -0.355 RESID 48 (D): H 8.628 8.628 8.679 -0.051 RESID 49 (R): N 120.379 120.379 120.714 -0.335 RESID 49 (R): C 174.477 174.477 174.595 -0.118 RESID 49 (R): CA 55.298 55.298 55.436 -0.138 RESID 49 (R): H 8.069 8.069 8.021 0.048 RESID 50 (Q): N 118.647 118.647 121.412 -2.765 RESID 50 (Q): C 175.963 175.963 174.793 1.170 RESID 50 (Q): CA 53.425 53.425 55.033 -1.608 RESID 50 (Q): H 8.432 8.432 8.278 0.154 RESID 51 (G): N 107.028 107.028 108.906 -1.878 RESID 51 (G): C 170.479 170.479 171.357 -0.878 RESID 51 (G): CA 45.638 45.638 45.660 -0.022 RESID 51 (G): H 8.534 8.534 8.564 -0.030 RESID 52 (F): N 119.030 119.030 120.811 -1.781 RESID 52 (F): C 175.635 175.635 173.723 1.912 RESID 52 (F): CA 58.724 58.724 57.232 1.492 RESID 52 (F): H 9.098 9.098 8.242 0.856 RESID 53 (V): N 110.897 110.897 124.126 -13.229 RESID 53 (V): CA 58.108 58.108 57.520 0.588 RESID 53 (V): H 8.942 8.942 7.730 1.212 RESID 55 (A): N 129.055 129.055 128.825 0.230 RESID 55 (A): C 178.565 178.565 178.331 0.234 RESID 55 (A): CA 54.629 54.629 54.579 0.050 RESID 55 (A): H 7.355 7.355 8.309 -0.954 RESID 56 (A): N 113.282 113.282 118.563 -5.281 RESID 56 (A): C 178.214 178.214 177.890 0.324 RESID 56 (A): CA 52.943 52.943 53.828 -0.885 RESID 56 (A): H 7.750 7.750 8.059 -0.309 RESID 57 (Y): N 116.083 116.083 118.046 -1.963 RESID 57 (Y): C 174.565 174.565 174.087 0.478 RESID 57 (Y): CA 56.422 56.422 57.106 -0.684 RESID 57 (Y): H 7.611 7.611 7.512 0.099 RESID 58 (V): N 110.965 110.965 110.832 0.133 RESID 58 (V): C 173.647 173.647 174.297 -0.650 RESID 58 (V): CA 58.242 58.242 59.221 -0.979 RESID 58 (V): H 7.301 7.301 7.229 0.072 RESID 59 (K): N 118.586 118.586 121.566 -2.980 RESID 59 (K): C 176.160 176.160 175.310 0.850 RESID 59 (K): CA 54.041 54.041 55.367 -1.326 RESID 59 (K): H 8.515 8.515 8.497 0.018 RESID 60 (K): N 125.734 125.734 123.160 2.574 RESID 60 (K): C 176.793 176.793 176.552 0.241 RESID 60 (K): CA 58.617 58.617 55.443 3.174 RESID 60 (K): H 9.135 9.135 8.643 0.492 RESID 61 (L): N 125.061 125.061 120.544 4.517 RESID 61 (L): C 174.106 174.106 175.282 -1.176 RESID 61 (L): CA 54.977 54.977 55.815 -0.838 RESID 61 (L): H 8.384 8.384 8.950 -0.566 N HA C CA CB H RESID 3 (E): 4.588 ----- 1.863 -1.034 ----- -0.138 RESID 4 (T): 3.498 ----- 2.002 0.495 ----- 0.270 RESID 5 (G): 1.839 ----- 0.756 -0.075 ----- 0.364 RESID 6 (K): -4.914 ----- -0.715 -1.315 ----- -0.402 RESID 7 (E): 2.831 ----- -0.322 -1.916 ----- -0.231 RESID 8 (L): 5.936 ----- 2.766 -0.068 ----- 0.902 RESID 9 (V): -7.001 ----- ----- -2.434 ----- 0.833 RESID 10 (L): -2.220 ----- 0.867 -1.550 ----- -0.012 RESID 11 (A): 0.579 ----- 1.971 1.058 ----- 0.497 RESID 12 (L): 1.772 ----- -1.240 -0.135 ----- 0.950 RESID 13 (Y): -6.264 ----- -0.696 -2.827 ----- -0.619 RESID 14 (D): -4.572 ----- 0.464 -2.535 ----- 0.037 RESID 15 (Y): 4.486 ----- -2.573 0.593 ----- 0.553 RESID 16 (Q): 7.738 ----- 0.602 -2.679 ----- -0.499 RESID 17 (E): -1.178 ----- -0.896 0.566 ----- -0.478 RESID 18 (K): 1.474 ----- 0.117 -1.094 ----- 0.174 RESID 19 (S): -0.786 ----- ----- -1.120 ----- -0.336 RESID 21 (R): -3.903 ----- 0.592 0.210 ----- -0.199 RESID 22 (E): 2.042 ----- 0.026 -1.700 ----- -0.045 RESID 23 (V): -2.316 ----- -1.549 -0.799 ----- -0.575 RESID 24 (T): -0.636 ----- 1.313 0.758 ----- -1.059 RESID 25 (M): -1.994 ----- -0.352 1.040 ----- 1.538 RESID 26 (K): 2.816 ----- -1.087 -1.398 ----- 0.104 RESID 27 (K): -1.137 ----- 0.020 0.960 ----- 0.205 RESID 28 (G): 3.810 ----- -0.183 0.111 ----- 0.202 RESID 29 (D): 0.947 ----- -0.488 0.804 ----- 0.761 RESID 30 (I): 0.279 ----- 0.714 -0.584 ----- -0.310 RESID 31 (L): -3.181 ----- -0.361 -0.301 ----- 0.947 RESID 32 (T): -1.326 ----- -0.418 1.999 ----- -0.109 RESID 33 (L): 3.215 ----- -1.513 -0.237 ----- 0.270 RESID 34 (L): 0.027 ----- 1.089 -0.845 ----- 0.078 RESID 35 (N): -1.308 ----- 1.637 1.942 ----- -0.387 RESID 36 (S): 8.035 ----- -0.622 -0.962 ----- 0.566 RESID 37 (T): -4.900 ----- 0.938 3.075 ----- -0.396 RESID 38 (N): 2.776 ----- -0.128 0.638 ----- 0.315 RESID 39 (K): -0.142 ----- -0.339 0.367 ----- -0.269 RESID 40 (D): -3.112 ----- 0.270 -0.272 ----- -0.151 RESID 41 (W): 1.936 ----- -0.739 -0.430 ----- 0.239 RESID 42 (W): 0.461 ----- -0.376 -2.109 ----- 0.978 RESID 43 (K): -0.677 ----- 0.871 0.457 ----- 0.463 RESID 44 (V): -1.032 ----- -0.438 -1.322 ----- 0.764 RESID 45 (E): -7.552 ----- -0.006 -0.904 ----- 0.460 RESID 46 (V): 2.557 ----- -1.375 -0.844 ----- 0.418 RESID 47 (N): -0.556 ----- -0.471 0.878 ----- 0.334 RESID 48 (D): -7.101 ----- -0.069 -0.355 ----- -0.051 RESID 49 (R): -0.335 ----- -0.118 -0.138 ----- 0.048 RESID 50 (Q): -2.765 ----- 1.170 -1.608 ----- 0.154 RESID 51 (G): -1.878 ----- -0.878 -0.022 ----- -0.030 RESID 52 (F): -1.781 ----- 1.912 1.492 ----- 0.856 RESID 53 (V): -13.229 ----- ----- 0.588 ----- 1.212 RESID 55 (A): 0.230 ----- 0.234 0.050 ----- -0.954 RESID 56 (A): -5.281 ----- 0.324 -0.885 ----- -0.309 RESID 57 (Y): -1.963 ----- 0.478 -0.684 ----- 0.099 RESID 58 (V): 0.133 ----- -0.650 -0.979 ----- 0.072 RESID 59 (K): -2.980 ----- 0.850 -1.326 ----- 0.018 RESID 60 (K): 2.574 ----- 0.241 3.174 ----- 0.492 RESID 61 (L): 4.517 ----- -1.176 -0.838 ----- -0.566 DATA CS_STAT_INFO N RMS: 3.867 ppm Count: 58 Average Difference: 0.450 +/- 3.874 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 55 Average Difference: -0.072 +/- 1.035 ppm DATA CS_STAT_INFO CA RMS: 1.306 ppm Count: 58 Average Difference: 0.305 +/- 1.281 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 58 Average Difference: -0.143 +/- 0.527 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.220 123.220 121.313 1.907 RESID 2 (D): C 175.703 175.703 175.348 0.355 RESID 2 (D): CA 54.041 54.041 54.367 -0.326 RESID 2 (D): H 8.738 8.738 8.411 0.327 RESID 3 (E): N 121.895 121.895 120.590 1.305 RESID 3 (E): C 176.480 176.480 175.013 1.467 RESID 3 (E): CA 56.128 56.128 56.718 -0.590 RESID 3 (E): H 8.570 8.570 8.636 -0.066 RESID 4 (T): N 114.607 114.607 115.694 -1.087 RESID 4 (T): C 175.417 175.417 173.736 1.681 RESID 4 (T): CA 62.685 62.685 62.775 -0.090 RESID 4 (T): H 8.176 8.176 8.429 -0.253 RESID 5 (G): N 111.430 111.430 109.539 1.891 RESID 5 (G): C 173.777 173.777 172.709 1.068 RESID 5 (G): CA 45.560 45.560 45.096 0.464 RESID 5 (G): H 8.344 8.344 7.951 0.393 RESID 6 (K): N 119.850 119.850 124.090 -4.240 RESID 6 (K): C 176.049 176.049 176.518 -0.469 RESID 6 (K): CA 55.914 55.914 57.542 -1.628 RESID 6 (K): H 7.903 7.903 8.241 -0.338 RESID 7 (E): N 123.025 123.025 119.970 3.055 RESID 7 (E): C 174.172 174.172 174.788 -0.616 RESID 7 (E): CA 55.459 55.459 57.786 -2.327 RESID 7 (E): H 8.562 8.562 8.767 -0.205 RESID 8 (L): N 123.147 123.147 117.060 6.087 RESID 8 (L): C 177.495 177.495 174.740 2.755 RESID 8 (L): CA 53.425 53.425 53.850 -0.425 RESID 8 (L): H 8.292 8.292 7.326 0.966 RESID 9 (V): N 111.799 111.799 118.691 -6.892 RESID 9 (V): CA 57.894 57.894 60.214 -2.320 RESID 9 (V): H 9.051 9.051 7.983 1.068 RESID 10 (L): N 123.127 123.127 126.771 -3.644 RESID 10 (L): C 176.729 176.729 175.140 1.589 RESID 10 (L): CA 52.489 52.489 52.998 -0.509 RESID 10 (L): H 8.864 8.864 8.949 -0.085 RESID 11 (A): N 126.907 126.907 125.965 0.942 RESID 11 (A): C 178.406 178.406 177.051 1.355 RESID 11 (A): CA 52.515 52.515 52.188 0.327 RESID 11 (A): H 8.988 8.988 8.031 0.957 RESID 12 (L): N 127.694 127.694 125.585 2.109 RESID 12 (L): C 175.046 175.046 176.597 -1.551 RESID 12 (L): CA 55.727 55.727 56.201 -0.474 RESID 12 (L): H 9.136 9.136 8.973 0.163 RESID 13 (Y): N 111.415 111.415 116.436 -5.021 RESID 13 (Y): C 173.844 173.844 173.272 0.572 RESID 13 (Y): CA 54.656 54.656 56.573 -1.917 RESID 13 (Y): H 6.979 6.979 7.691 -0.712 RESID 14 (D): N 117.591 117.591 121.029 -3.438 RESID 14 (D): C 176.140 176.140 174.241 1.899 RESID 14 (D): CA 54.522 54.522 54.549 -0.027 RESID 14 (D): H 8.260 8.260 7.775 0.485 RESID 15 (Y): N 119.917 119.917 120.316 -0.399 RESID 15 (Y): C 172.859 172.859 173.557 -0.698 RESID 15 (Y): CA 59.661 59.661 57.713 1.948 RESID 15 (Y): H 8.580 8.580 7.891 0.689 RESID 16 (Q): N 127.024 127.024 119.756 7.268 RESID 16 (Q): C 176.377 176.377 174.394 1.983 RESID 16 (Q): CA 53.666 53.666 55.142 -1.476 RESID 16 (Q): H 7.450 7.450 8.481 -1.031 RESID 17 (E): N 122.837 122.837 125.259 -2.422 RESID 17 (E): C 176.140 176.140 176.184 -0.044 RESID 17 (E): CA 56.075 56.075 55.248 0.827 RESID 17 (E): H 7.899 7.899 8.780 -0.881 RESID 18 (K): N 120.622 120.622 118.743 1.879 RESID 18 (K): C 176.267 176.267 175.276 0.991 RESID 18 (K): CA 55.245 55.245 56.304 -1.059 RESID 18 (K): H 8.649 8.649 8.494 0.155 RESID 19 (S): N 115.184 115.184 114.064 1.120 RESID 19 (S): CA 56.824 56.824 55.761 1.063 RESID 19 (S): H 7.552 7.552 7.917 -0.365 RESID 21 (R): N 113.440 113.440 117.161 -3.721 RESID 21 (R): C 176.638 176.638 175.908 0.730 RESID 21 (R): CA 56.208 56.208 57.301 -1.093 RESID 21 (R): H 7.596 7.596 8.325 -0.729 RESID 22 (E): N 121.392 121.392 117.146 4.246 RESID 22 (E): C 174.500 174.500 175.174 -0.674 RESID 22 (E): CA 55.352 55.352 56.389 -1.037 RESID 22 (E): H 7.746 7.746 7.287 0.459 RESID 23 (V): N 114.115 114.115 114.093 0.022 RESID 23 (V): C 172.337 172.337 174.610 -2.273 RESID 23 (V): CA 59.875 59.875 60.557 -0.682 RESID 23 (V): H 7.318 7.318 8.316 -0.998 RESID 24 (T): N 118.996 118.996 114.482 4.514 RESID 24 (T): C 174.451 174.451 173.859 0.592 RESID 24 (T): CA 61.641 61.641 60.835 0.806 RESID 24 (T): H 7.324 7.324 8.107 -0.783 RESID 25 (M): N 121.901 121.901 118.522 3.379 RESID 25 (M): C 173.931 173.931 174.122 -0.191 RESID 25 (M): CA 54.389 54.389 54.184 0.205 RESID 25 (M): H 9.432 9.432 8.613 0.819 RESID 26 (K): N 124.169 124.169 121.703 2.466 RESID 26 (K): C 175.002 175.002 176.521 -1.519 RESID 26 (K): CA 53.666 53.666 54.898 -1.232 RESID 26 (K): H 8.634 8.634 8.506 0.128 RESID 27 (K): N 122.603 122.603 125.631 -3.028 RESID 27 (K): C 177.318 177.318 176.911 0.407 RESID 27 (K): CA 58.644 58.644 57.825 0.819 RESID 27 (K): H 8.919 8.919 8.807 0.112 RESID 28 (G): N 115.585 115.585 113.801 1.784 RESID 28 (G): C 174.193 174.193 174.579 -0.386 RESID 28 (G): CA 44.888 44.888 44.916 -0.028 RESID 28 (G): H 8.732 8.732 8.936 -0.204 RESID 29 (D): N 121.770 121.770 121.573 0.197 RESID 29 (D): C 174.281 174.281 175.306 -1.025 RESID 29 (D): CA 55.486 55.486 54.441 1.045 RESID 29 (D): H 8.388 8.388 8.014 0.374 RESID 30 (I): N 120.469 120.469 116.729 3.740 RESID 30 (I): C 176.356 176.356 174.685 1.671 RESID 30 (I): CA 60.249 60.249 59.446 0.803 RESID 30 (I): H 8.033 8.033 8.021 0.012 RESID 31 (L): N 127.129 127.129 126.553 0.576 RESID 31 (L): C 175.745 175.745 175.691 0.054 RESID 31 (L): CA 53.907 53.907 53.283 0.624 RESID 31 (L): H 9.223 9.223 8.483 0.740 RESID 32 (T): N 117.055 117.055 115.642 1.413 RESID 32 (T): C 173.844 173.844 173.734 0.110 RESID 32 (T): CA 63.247 63.247 60.808 2.439 RESID 32 (T): H 8.360 8.360 8.232 0.128 RESID 33 (L): N 128.815 128.815 121.885 6.930 RESID 33 (L): C 174.718 174.718 175.557 -0.839 RESID 33 (L): CA 54.870 54.870 54.611 0.259 RESID 33 (L): H 8.937 8.937 8.291 0.646 RESID 34 (L): N 126.230 126.230 124.811 1.419 RESID 34 (L): C 177.689 177.689 177.050 0.639 RESID 34 (L): CA 55.218 55.218 55.855 -0.637 RESID 34 (L): H 8.929 8.929 8.604 0.325 RESID 35 (N): N 113.879 113.879 115.187 -1.308 RESID 35 (N): C 174.565 174.565 173.268 1.297 RESID 35 (N): CA 54.576 54.576 53.328 1.248 RESID 35 (N): H 7.489 7.489 7.666 -0.177 RESID 36 (S): N 123.684 123.684 117.519 6.165 RESID 36 (S): C 173.503 173.503 174.521 -1.018 RESID 36 (S): CA 56.904 56.904 57.716 -0.812 RESID 36 (S): H 9.086 9.086 8.530 0.556 RESID 37 (T): N 115.012 115.012 117.926 -2.914 RESID 37 (T): C 175.417 175.417 174.398 1.019 RESID 37 (T): CA 65.521 65.521 63.368 2.153 RESID 37 (T): H 8.071 8.071 8.478 -0.407 RESID 38 (N): N 122.517 122.517 116.548 5.969 RESID 38 (N): C 174.696 174.696 173.347 1.349 RESID 38 (N): CA 53.479 53.479 52.392 1.087 RESID 38 (N): H 8.595 8.595 7.393 1.202 RESID 39 (K): N 120.851 120.851 119.001 1.850 RESID 39 (K): C 176.444 176.444 176.471 -0.027 RESID 39 (K): CA 58.403 58.403 57.934 0.469 RESID 39 (K): H 8.416 8.416 8.445 -0.029 RESID 40 (D): N 114.427 114.427 117.649 -3.222 RESID 40 (D): C 176.960 176.960 175.455 1.505 RESID 40 (D): CA 55.352 55.352 54.868 0.484 RESID 40 (D): H 8.085 8.085 8.103 -0.018 RESID 41 (W): N 122.708 122.708 119.954 2.754 RESID 41 (W): C 174.303 174.303 174.575 -0.272 RESID 41 (W): CA 56.208 56.208 56.351 -0.143 RESID 41 (W): H 8.096 8.096 7.665 0.431 RESID 42 (W): N 124.707 124.707 124.012 0.695 RESID 42 (W): C 174.303 174.303 174.993 -0.690 RESID 42 (W): CA 53.987 53.987 56.404 -2.417 RESID 42 (W): H 9.245 9.245 8.520 0.725 RESID 43 (K): N 124.005 124.005 122.443 1.562 RESID 43 (K): C 175.482 175.482 175.181 0.301 RESID 43 (K): CA 55.379 55.379 54.675 0.704 RESID 43 (K): H 8.783 8.783 8.763 0.020 RESID 44 (V): N 122.139 122.139 118.210 3.929 RESID 44 (V): C 173.472 173.472 174.298 -0.826 RESID 44 (V): CA 59.072 59.072 58.841 0.231 RESID 44 (V): H 9.287 9.287 8.591 0.696 RESID 45 (E): N 118.524 118.524 121.549 -3.025 RESID 45 (E): C 174.827 174.827 174.645 0.182 RESID 45 (E): CA 54.174 54.174 54.646 -0.472 RESID 45 (E): H 8.566 8.566 8.156 0.410 RESID 46 (V): N 124.904 124.904 126.201 -1.297 RESID 46 (V): C 174.608 174.608 175.501 -0.893 RESID 46 (V): CA 60.651 60.651 61.449 -0.798 RESID 46 (V): H 8.774 8.774 7.966 0.808 RESID 47 (N): N 126.530 126.530 125.618 0.912 RESID 47 (N): C 174.259 174.259 174.879 -0.620 RESID 47 (N): CA 55.245 55.245 55.754 -0.509 RESID 47 (N): H 9.356 9.356 9.031 0.325 RESID 48 (D): N 112.420 112.420 119.672 -7.252 RESID 48 (D): C 174.521 174.521 174.884 -0.363 RESID 48 (D): CA 54.683 54.683 54.381 0.302 RESID 48 (D): H 8.628 8.628 8.317 0.311 RESID 49 (R): N 120.379 120.379 118.964 1.415 RESID 49 (R): C 174.477 174.477 174.302 0.175 RESID 49 (R): CA 55.298 55.298 54.751 0.547 RESID 49 (R): H 8.069 8.069 7.598 0.471 RESID 50 (Q): N 118.647 118.647 118.690 -0.043 RESID 50 (Q): C 175.963 175.963 173.906 2.057 RESID 50 (Q): CA 53.425 53.425 54.748 -1.323 RESID 50 (Q): H 8.432 8.432 8.590 -0.158 RESID 51 (G): N 107.028 107.028 108.453 -1.425 RESID 51 (G): C 170.479 170.479 172.435 -1.956 RESID 51 (G): CA 45.638 45.638 45.624 0.014 RESID 51 (G): H 8.534 8.534 7.974 0.560 RESID 52 (F): N 119.030 119.030 121.399 -2.369 RESID 52 (F): C 175.635 175.635 175.140 0.495 RESID 52 (F): CA 58.724 58.724 57.687 1.037 RESID 52 (F): H 9.098 9.098 7.778 1.320 RESID 53 (V): N 110.897 110.897 124.068 -13.171 RESID 53 (V): CA 58.108 58.108 58.025 0.083 RESID 53 (V): H 8.942 8.942 8.265 0.677 RESID 55 (A): N 129.055 129.055 128.613 0.442 RESID 55 (A): C 178.565 178.565 178.594 -0.029 RESID 55 (A): CA 54.629 54.629 54.860 -0.231 RESID 55 (A): H 7.355 7.355 8.495 -1.140 RESID 56 (A): N 113.282 113.282 118.262 -4.980 RESID 56 (A): C 178.214 178.214 177.426 0.788 RESID 56 (A): CA 52.943 52.943 53.636 -0.693 RESID 56 (A): H 7.750 7.750 8.213 -0.463 RESID 57 (Y): N 116.083 116.083 117.036 -0.953 RESID 57 (Y): C 174.565 174.565 174.100 0.465 RESID 57 (Y): CA 56.422 56.422 56.190 0.232 RESID 57 (Y): H 7.611 7.611 7.561 0.050 RESID 58 (V): N 110.965 110.965 113.264 -2.299 RESID 58 (V): C 173.647 173.647 174.342 -0.695 RESID 58 (V): CA 58.242 58.242 59.450 -1.208 RESID 58 (V): H 7.301 7.301 7.310 -0.009 RESID 59 (K): N 118.586 118.586 122.385 -3.799 RESID 59 (K): C 176.160 176.160 174.868 1.292 RESID 59 (K): CA 54.041 54.041 55.576 -1.535 RESID 59 (K): H 8.515 8.515 8.030 0.485 RESID 60 (K): N 125.734 125.734 125.361 0.373 RESID 60 (K): C 176.793 176.793 176.824 -0.031 RESID 60 (K): CA 58.617 58.617 55.396 3.221 RESID 60 (K): H 9.135 9.135 8.468 0.667 RESID 61 (L): N 125.061 125.061 124.528 0.533 RESID 61 (L): C 174.106 174.106 174.934 -0.828 RESID 61 (L): CA 54.977 54.977 56.207 -1.230 RESID 61 (L): H 8.384 8.384 8.842 -0.458 N HA C CA CB H RESID 3 (E): 1.305 ----- 1.467 -0.590 ----- -0.066 RESID 4 (T): -1.087 ----- 1.681 -0.090 ----- -0.253 RESID 5 (G): 1.891 ----- 1.068 0.464 ----- 0.393 RESID 6 (K): -4.240 ----- -0.469 -1.628 ----- -0.338 RESID 7 (E): 3.055 ----- -0.616 -2.327 ----- -0.205 RESID 8 (L): 6.087 ----- 2.755 -0.425 ----- 0.966 RESID 9 (V): -6.892 ----- ----- -2.320 ----- 1.068 RESID 10 (L): -3.644 ----- 1.589 -0.509 ----- -0.085 RESID 11 (A): 0.942 ----- 1.355 0.327 ----- 0.957 RESID 12 (L): 2.109 ----- -1.551 -0.474 ----- 0.163 RESID 13 (Y): -5.021 ----- 0.572 -1.917 ----- -0.712 RESID 14 (D): -3.438 ----- 1.899 -0.027 ----- 0.485 RESID 15 (Y): -0.399 ----- -0.698 1.948 ----- 0.689 RESID 16 (Q): 7.268 ----- 1.983 -1.476 ----- -1.031 RESID 17 (E): -2.422 ----- -0.044 0.827 ----- -0.881 RESID 18 (K): 1.879 ----- 0.991 -1.059 ----- 0.155 RESID 19 (S): 1.120 ----- ----- 1.063 ----- -0.365 RESID 21 (R): -3.721 ----- 0.730 -1.093 ----- -0.729 RESID 22 (E): 4.246 ----- -0.674 -1.037 ----- 0.459 RESID 23 (V): 0.022 ----- -2.273 -0.682 ----- -0.998 RESID 24 (T): 4.514 ----- 0.592 0.806 ----- -0.783 RESID 25 (M): 3.379 ----- -0.191 0.205 ----- 0.819 RESID 26 (K): 2.466 ----- -1.519 -1.232 ----- 0.128 RESID 27 (K): -3.028 ----- 0.407 0.819 ----- 0.112 RESID 28 (G): 1.784 ----- -0.386 -0.028 ----- -0.204 RESID 29 (D): 0.197 ----- -1.025 1.045 ----- 0.374 RESID 30 (I): 3.740 ----- 1.671 0.803 ----- 0.012 RESID 31 (L): 0.576 ----- 0.054 0.624 ----- 0.740 RESID 32 (T): 1.413 ----- 0.110 2.439 ----- 0.128 RESID 33 (L): 6.930 ----- -0.839 0.259 ----- 0.646 RESID 34 (L): 1.419 ----- 0.639 -0.637 ----- 0.325 RESID 35 (N): -1.308 ----- 1.297 1.248 ----- -0.177 RESID 36 (S): 6.165 ----- -1.018 -0.812 ----- 0.556 RESID 37 (T): -2.914 ----- 1.019 2.153 ----- -0.407 RESID 38 (N): 5.969 ----- 1.349 1.087 ----- 1.202 RESID 39 (K): 1.850 ----- -0.027 0.469 ----- -0.029 RESID 40 (D): -3.222 ----- 1.505 0.484 ----- -0.018 RESID 41 (W): 2.754 ----- -0.272 -0.143 ----- 0.431 RESID 42 (W): 0.695 ----- -0.690 -2.417 ----- 0.725 RESID 43 (K): 1.562 ----- 0.301 0.704 ----- 0.020 RESID 44 (V): 3.929 ----- -0.826 0.231 ----- 0.696 RESID 45 (E): -3.025 ----- 0.182 -0.472 ----- 0.410 RESID 46 (V): -1.297 ----- -0.893 -0.798 ----- 0.808 RESID 47 (N): 0.912 ----- -0.620 -0.509 ----- 0.325 RESID 48 (D): -7.252 ----- -0.363 0.302 ----- 0.311 RESID 49 (R): 1.415 ----- 0.175 0.547 ----- 0.471 RESID 50 (Q): -0.043 ----- 2.057 -1.323 ----- -0.158 RESID 51 (G): -1.425 ----- -1.956 0.014 ----- 0.560 RESID 52 (F): -2.369 ----- 0.495 1.037 ----- 1.320 RESID 53 (V): -13.171 ----- ----- 0.083 ----- 0.677 RESID 55 (A): 0.442 ----- -0.029 -0.231 ----- -1.140 RESID 56 (A): -4.980 ----- 0.788 -0.693 ----- -0.463 RESID 57 (Y): -0.953 ----- 0.465 0.232 ----- 0.050 RESID 58 (V): -2.299 ----- -0.695 -1.208 ----- -0.009 RESID 59 (K): -3.799 ----- 1.292 -1.535 ----- 0.485 RESID 60 (K): 0.373 ----- -0.031 3.221 ----- 0.667 RESID 61 (L): 0.533 ----- -0.828 -1.230 ----- -0.458 DATA CS_STAT_INFO N RMS: 3.730 ppm Count: 58 Average Difference: -0.050 +/- 3.762 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.105 ppm Count: 55 Average Difference: -0.224 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 1.154 ppm Count: 58 Average Difference: 0.100 +/- 1.159 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 58 Average Difference: -0.158 +/- 0.576 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.220 123.220 120.697 2.523 RESID 2 (D): C 175.703 175.703 174.671 1.032 RESID 2 (D): CA 54.041 54.041 55.441 -1.400 RESID 2 (D): H 8.738 8.738 8.567 0.171 RESID 3 (E): N 121.895 121.895 119.966 1.929 RESID 3 (E): C 176.480 176.480 174.786 1.694 RESID 3 (E): CA 56.128 56.128 55.760 0.368 RESID 3 (E): H 8.570 8.570 7.929 0.641 RESID 4 (T): N 114.607 114.607 118.197 -3.590 RESID 4 (T): C 175.417 175.417 174.032 1.385 RESID 4 (T): CA 62.685 62.685 63.337 -0.652 RESID 4 (T): H 8.176 8.176 8.369 -0.193 RESID 5 (G): N 111.430 111.430 111.325 0.105 RESID 5 (G): C 173.777 173.777 173.589 0.188 RESID 5 (G): CA 45.560 45.560 45.148 0.412 RESID 5 (G): H 8.344 8.344 8.197 0.147 RESID 6 (K): N 119.850 119.850 122.687 -2.837 RESID 6 (K): C 176.049 176.049 176.121 -0.072 RESID 6 (K): CA 55.914 55.914 55.226 0.688 RESID 6 (K): H 7.903 7.903 8.067 -0.164 RESID 7 (E): N 123.025 123.025 127.300 -4.275 RESID 7 (E): C 174.172 174.172 175.658 -1.486 RESID 7 (E): CA 55.459 55.459 56.467 -1.008 RESID 7 (E): H 8.562 8.562 8.824 -0.262 RESID 8 (L): N 123.147 123.147 121.742 1.405 RESID 8 (L): C 177.495 177.495 174.689 2.806 RESID 8 (L): CA 53.425 53.425 53.592 -0.167 RESID 8 (L): H 8.292 8.292 8.269 0.023 RESID 9 (V): N 111.799 111.799 119.166 -7.367 RESID 9 (V): CA 57.894 57.894 60.103 -2.209 RESID 9 (V): H 9.051 9.051 8.013 1.038 RESID 10 (L): N 123.127 123.127 125.466 -2.339 RESID 10 (L): C 176.729 176.729 175.658 1.071 RESID 10 (L): CA 52.489 52.489 52.684 -0.195 RESID 10 (L): H 8.864 8.864 7.958 0.906 RESID 11 (A): N 126.907 126.907 123.247 3.660 RESID 11 (A): C 178.406 178.406 177.019 1.387 RESID 11 (A): CA 52.515 52.515 51.492 1.023 RESID 11 (A): H 8.988 8.988 8.554 0.434 RESID 12 (L): N 127.694 127.694 127.195 0.499 RESID 12 (L): C 175.046 175.046 175.899 -0.853 RESID 12 (L): CA 55.727 55.727 56.151 -0.424 RESID 12 (L): H 9.136 9.136 8.763 0.373 RESID 13 (Y): N 111.415 111.415 117.900 -6.485 RESID 13 (Y): C 173.844 173.844 173.932 -0.088 RESID 13 (Y): CA 54.656 54.656 56.507 -1.851 RESID 13 (Y): H 6.979 6.979 7.761 -0.782 RESID 14 (D): N 117.591 117.591 123.796 -6.205 RESID 14 (D): C 176.140 176.140 174.261 1.879 RESID 14 (D): CA 54.522 54.522 54.864 -0.342 RESID 14 (D): H 8.260 8.260 8.154 0.106 RESID 15 (Y): N 119.917 119.917 117.772 2.145 RESID 15 (Y): C 172.859 172.859 173.581 -0.722 RESID 15 (Y): CA 59.661 59.661 57.429 2.232 RESID 15 (Y): H 8.580 8.580 8.722 -0.142 RESID 16 (Q): N 127.024 127.024 115.941 11.083 RESID 16 (Q): C 176.377 176.377 174.652 1.725 RESID 16 (Q): CA 53.666 53.666 54.136 -0.470 RESID 16 (Q): H 7.450 7.450 7.873 -0.423 RESID 17 (E): N 122.837 122.837 120.511 2.326 RESID 17 (E): C 176.140 176.140 176.112 0.028 RESID 17 (E): CA 56.075 56.075 56.230 -0.155 RESID 17 (E): H 7.899 7.899 8.912 -1.013 RESID 18 (K): N 120.622 120.622 121.007 -0.385 RESID 18 (K): C 176.267 176.267 176.567 -0.300 RESID 18 (K): CA 55.245 55.245 58.064 -2.819 RESID 18 (K): H 8.649 8.649 8.079 0.570 RESID 19 (S): N 115.184 115.184 112.100 3.084 RESID 19 (S): CA 56.824 56.824 55.018 1.806 RESID 19 (S): H 7.552 7.552 7.766 -0.214 RESID 21 (R): N 113.440 113.440 117.465 -4.025 RESID 21 (R): C 176.638 176.638 175.767 0.871 RESID 21 (R): CA 56.208 56.208 56.106 0.102 RESID 21 (R): H 7.596 7.596 8.035 -0.439 RESID 22 (E): N 121.392 121.392 117.117 4.275 RESID 22 (E): C 174.500 174.500 176.686 -2.186 RESID 22 (E): CA 55.352 55.352 56.237 -0.885 RESID 22 (E): H 7.746 7.746 7.633 0.113 RESID 23 (V): N 114.115 114.115 113.354 0.761 RESID 23 (V): C 172.337 172.337 174.520 -2.183 RESID 23 (V): CA 59.875 59.875 59.152 0.723 RESID 23 (V): H 7.318 7.318 8.317 -0.999 RESID 24 (T): N 118.996 118.996 116.462 2.534 RESID 24 (T): C 174.451 174.451 173.602 0.849 RESID 24 (T): CA 61.641 61.641 61.493 0.148 RESID 24 (T): H 7.324 7.324 8.176 -0.852 RESID 25 (M): N 121.901 121.901 123.964 -2.063 RESID 25 (M): C 173.931 173.931 174.026 -0.095 RESID 25 (M): CA 54.389 54.389 54.344 0.045 RESID 25 (M): H 9.432 9.432 8.361 1.071 RESID 26 (K): N 124.169 124.169 120.537 3.632 RESID 26 (K): C 175.002 175.002 175.760 -0.758 RESID 26 (K): CA 53.666 53.666 54.584 -0.917 RESID 26 (K): H 8.634 8.634 8.608 0.026 RESID 27 (K): N 122.603 122.603 125.872 -3.269 RESID 27 (K): C 177.318 177.318 177.317 0.001 RESID 27 (K): CA 58.644 58.644 58.351 0.293 RESID 27 (K): H 8.919 8.919 8.894 0.025 RESID 28 (G): N 115.585 115.585 115.759 -0.174 RESID 28 (G): C 174.193 174.193 174.551 -0.358 RESID 28 (G): CA 44.888 44.888 44.755 0.133 RESID 28 (G): H 8.732 8.732 8.979 -0.247 RESID 29 (D): N 121.770 121.770 122.284 -0.514 RESID 29 (D): C 174.281 174.281 175.386 -1.105 RESID 29 (D): CA 55.486 55.486 55.024 0.462 RESID 29 (D): H 8.388 8.388 8.082 0.306 RESID 30 (I): N 120.469 120.469 121.577 -1.108 RESID 30 (I): C 176.356 176.356 175.455 0.901 RESID 30 (I): CA 60.249 60.249 60.250 -0.001 RESID 30 (I): H 8.033 8.033 8.326 -0.293 RESID 31 (L): N 127.129 127.129 128.997 -1.868 RESID 31 (L): C 175.745 175.745 175.606 0.139 RESID 31 (L): CA 53.907 53.907 52.848 1.059 RESID 31 (L): H 9.223 9.223 8.963 0.260 RESID 32 (T): N 117.055 117.055 115.568 1.487 RESID 32 (T): C 173.844 173.844 173.640 0.204 RESID 32 (T): CA 63.247 63.247 61.179 2.067 RESID 32 (T): H 8.360 8.360 8.350 0.010 RESID 33 (L): N 128.815 128.815 126.729 2.086 RESID 33 (L): C 174.718 174.718 176.883 -2.165 RESID 33 (L): CA 54.870 54.870 54.213 0.657 RESID 33 (L): H 8.937 8.937 8.819 0.118 RESID 34 (L): N 126.230 126.230 127.663 -1.433 RESID 34 (L): C 177.689 177.689 176.413 1.276 RESID 34 (L): CA 55.218 55.218 56.209 -0.991 RESID 34 (L): H 8.929 8.929 8.812 0.117 RESID 35 (N): N 113.879 113.879 115.527 -1.648 RESID 35 (N): C 174.565 174.565 173.104 1.461 RESID 35 (N): CA 54.576 54.576 53.676 0.900 RESID 35 (N): H 7.489 7.489 7.642 -0.153 RESID 36 (S): N 123.684 123.684 118.690 4.994 RESID 36 (S): C 173.503 173.503 173.475 0.028 RESID 36 (S): CA 56.904 56.904 58.228 -1.325 RESID 36 (S): H 9.086 9.086 8.494 0.592 RESID 37 (T): N 115.012 115.012 114.998 0.014 RESID 37 (T): C 175.417 175.417 173.785 1.632 RESID 37 (T): CA 65.521 65.521 62.057 3.463 RESID 37 (T): H 8.071 8.071 8.381 -0.310 RESID 38 (N): N 122.517 122.517 119.344 3.173 RESID 38 (N): C 174.696 174.696 173.836 0.860 RESID 38 (N): CA 53.479 53.479 53.020 0.459 RESID 38 (N): H 8.595 8.595 7.899 0.696 RESID 39 (K): N 120.851 120.851 121.387 -0.536 RESID 39 (K): C 176.444 176.444 177.025 -0.581 RESID 39 (K): CA 58.403 58.403 58.064 0.339 RESID 39 (K): H 8.416 8.416 8.581 -0.165 RESID 40 (D): N 114.427 114.427 117.612 -3.185 RESID 40 (D): C 176.960 176.960 175.093 1.867 RESID 40 (D): CA 55.352 55.352 54.626 0.726 RESID 40 (D): H 8.085 8.085 8.307 -0.222 RESID 41 (W): N 122.708 122.708 121.245 1.463 RESID 41 (W): C 174.303 174.303 174.037 0.266 RESID 41 (W): CA 56.208 56.208 56.691 -0.483 RESID 41 (W): H 8.096 8.096 6.978 1.118 RESID 42 (W): N 124.707 124.707 126.632 -1.925 RESID 42 (W): C 174.303 174.303 175.237 -0.934 RESID 42 (W): CA 53.987 53.987 55.252 -1.265 RESID 42 (W): H 9.245 9.245 7.307 1.938 RESID 43 (K): N 124.005 124.005 123.683 0.322 RESID 43 (K): C 175.482 175.482 174.391 1.091 RESID 43 (K): CA 55.379 55.379 55.970 -0.591 RESID 43 (K): H 8.783 8.783 8.496 0.287 RESID 44 (V): N 122.139 122.139 124.436 -2.297 RESID 44 (V): C 173.472 173.472 173.170 0.302 RESID 44 (V): CA 59.072 59.072 60.721 -1.649 RESID 44 (V): H 9.287 9.287 8.677 0.610 RESID 45 (E): N 118.524 118.524 125.981 -7.457 RESID 45 (E): C 174.827 174.827 174.001 0.826 RESID 45 (E): CA 54.174 54.174 55.297 -1.123 RESID 45 (E): H 8.566 8.566 8.167 0.399 RESID 46 (V): N 124.904 124.904 122.872 2.032 RESID 46 (V): C 174.608 174.608 175.645 -1.037 RESID 46 (V): CA 60.651 60.651 59.640 1.011 RESID 46 (V): H 8.774 8.774 8.025 0.749 RESID 47 (N): N 126.530 126.530 126.213 0.317 RESID 47 (N): C 174.259 174.259 175.066 -0.807 RESID 47 (N): CA 55.245 55.245 55.706 -0.461 RESID 47 (N): H 9.356 9.356 9.155 0.201 RESID 48 (D): N 112.420 112.420 119.453 -7.033 RESID 48 (D): C 174.521 174.521 175.028 -0.507 RESID 48 (D): CA 54.683 54.683 54.352 0.331 RESID 48 (D): H 8.628 8.628 8.287 0.341 RESID 49 (R): N 120.379 120.379 119.869 0.510 RESID 49 (R): C 174.477 174.477 173.996 0.481 RESID 49 (R): CA 55.298 55.298 54.428 0.870 RESID 49 (R): H 8.069 8.069 7.916 0.153 RESID 50 (Q): N 118.647 118.647 118.920 -0.273 RESID 50 (Q): C 175.963 175.963 175.418 0.545 RESID 50 (Q): CA 53.425 53.425 54.313 -0.888 RESID 50 (Q): H 8.432 8.432 8.446 -0.014 RESID 51 (G): N 107.028 107.028 108.822 -1.794 RESID 51 (G): C 170.479 170.479 172.175 -1.696 RESID 51 (G): CA 45.638 45.638 45.172 0.466 RESID 51 (G): H 8.534 8.534 7.996 0.538 RESID 52 (F): N 119.030 119.030 119.873 -0.843 RESID 52 (F): C 175.635 175.635 174.146 1.489 RESID 52 (F): CA 58.724 58.724 57.406 1.318 RESID 52 (F): H 9.098 9.098 8.243 0.855 RESID 53 (V): N 110.897 110.897 124.078 -13.181 RESID 53 (V): CA 58.108 58.108 57.243 0.865 RESID 53 (V): H 8.942 8.942 8.236 0.706 RESID 55 (A): N 129.055 129.055 127.825 1.230 RESID 55 (A): C 178.565 178.565 178.466 0.099 RESID 55 (A): CA 54.629 54.629 54.692 -0.063 RESID 55 (A): H 7.355 7.355 6.338 1.017 RESID 56 (A): N 113.282 113.282 119.053 -5.771 RESID 56 (A): C 178.214 178.214 177.560 0.654 RESID 56 (A): CA 52.943 52.943 53.587 -0.644 RESID 56 (A): H 7.750 7.750 8.084 -0.334 RESID 57 (Y): N 116.083 116.083 116.573 -0.490 RESID 57 (Y): C 174.565 174.565 174.179 0.386 RESID 57 (Y): CA 56.422 56.422 56.964 -0.541 RESID 57 (Y): H 7.611 7.611 7.501 0.110 RESID 58 (V): N 110.965 110.965 111.576 -0.611 RESID 58 (V): C 173.647 173.647 174.524 -0.877 RESID 58 (V): CA 58.242 58.242 59.088 -0.846 RESID 58 (V): H 7.301 7.301 7.288 0.013 RESID 59 (K): N 118.586 118.586 121.969 -3.383 RESID 59 (K): C 176.160 176.160 175.564 0.596 RESID 59 (K): CA 54.041 54.041 55.476 -1.435 RESID 59 (K): H 8.515 8.515 8.085 0.430 RESID 60 (K): N 125.734 125.734 123.118 2.616 RESID 60 (K): C 176.793 176.793 176.735 0.058 RESID 60 (K): CA 58.617 58.617 54.140 4.477 RESID 60 (K): H 9.135 9.135 8.476 0.659 RESID 61 (L): N 125.061 125.061 118.714 6.347 RESID 61 (L): C 174.106 174.106 175.578 -1.472 RESID 61 (L): CA 54.977 54.977 56.040 -1.063 RESID 61 (L): H 8.384 8.384 8.740 -0.356 N HA C CA CB H RESID 3 (E): 1.929 ----- 1.694 0.368 ----- 0.641 RESID 4 (T): -3.590 ----- 1.385 -0.652 ----- -0.193 RESID 5 (G): 0.105 ----- 0.188 0.412 ----- 0.147 RESID 6 (K): -2.837 ----- -0.072 0.688 ----- -0.164 RESID 7 (E): -4.275 ----- -1.486 -1.008 ----- -0.262 RESID 8 (L): 1.405 ----- 2.806 -0.167 ----- 0.023 RESID 9 (V): -7.367 ----- ----- -2.209 ----- 1.038 RESID 10 (L): -2.339 ----- 1.071 -0.195 ----- 0.906 RESID 11 (A): 3.660 ----- 1.387 1.023 ----- 0.434 RESID 12 (L): 0.499 ----- -0.853 -0.424 ----- 0.373 RESID 13 (Y): -6.485 ----- -0.088 -1.851 ----- -0.782 RESID 14 (D): -6.205 ----- 1.879 -0.342 ----- 0.106 RESID 15 (Y): 2.145 ----- -0.722 2.232 ----- -0.142 RESID 16 (Q): 11.083 ----- 1.725 -0.470 ----- -0.423 RESID 17 (E): 2.326 ----- 0.028 -0.155 ----- -1.013 RESID 18 (K): -0.385 ----- -0.300 -2.819 ----- 0.570 RESID 19 (S): 3.084 ----- ----- 1.806 ----- -0.214 RESID 21 (R): -4.025 ----- 0.871 0.102 ----- -0.439 RESID 22 (E): 4.275 ----- -2.186 -0.885 ----- 0.113 RESID 23 (V): 0.761 ----- -2.183 0.723 ----- -0.999 RESID 24 (T): 2.534 ----- 0.849 0.148 ----- -0.852 RESID 25 (M): -2.063 ----- -0.095 0.045 ----- 1.071 RESID 26 (K): 3.632 ----- -0.758 -0.917 ----- 0.026 RESID 27 (K): -3.269 ----- 0.001 0.293 ----- 0.025 RESID 28 (G): -0.174 ----- -0.358 0.133 ----- -0.247 RESID 29 (D): -0.514 ----- -1.105 0.462 ----- 0.306 RESID 30 (I): -1.108 ----- 0.901 -0.001 ----- -0.293 RESID 31 (L): -1.868 ----- 0.139 1.059 ----- 0.260 RESID 32 (T): 1.487 ----- 0.204 2.067 ----- 0.010 RESID 33 (L): 2.086 ----- -2.165 0.657 ----- 0.118 RESID 34 (L): -1.433 ----- 1.276 -0.991 ----- 0.117 RESID 35 (N): -1.648 ----- 1.461 0.900 ----- -0.153 RESID 36 (S): 4.994 ----- 0.028 -1.325 ----- 0.592 RESID 37 (T): 0.014 ----- 1.632 3.463 ----- -0.310 RESID 38 (N): 3.173 ----- 0.860 0.459 ----- 0.696 RESID 39 (K): -0.536 ----- -0.581 0.339 ----- -0.165 RESID 40 (D): -3.185 ----- 1.867 0.726 ----- -0.222 RESID 41 (W): 1.463 ----- 0.266 -0.483 ----- 1.118 RESID 42 (W): -1.925 ----- -0.934 -1.265 ----- 1.938 RESID 43 (K): 0.322 ----- 1.091 -0.591 ----- 0.287 RESID 44 (V): -2.297 ----- 0.302 -1.649 ----- 0.610 RESID 45 (E): -7.457 ----- 0.826 -1.123 ----- 0.399 RESID 46 (V): 2.032 ----- -1.037 1.011 ----- 0.749 RESID 47 (N): 0.317 ----- -0.807 -0.461 ----- 0.201 RESID 48 (D): -7.033 ----- -0.507 0.331 ----- 0.341 RESID 49 (R): 0.510 ----- 0.481 0.870 ----- 0.153 RESID 50 (Q): -0.273 ----- 0.545 -0.888 ----- -0.014 RESID 51 (G): -1.794 ----- -1.696 0.466 ----- 0.538 RESID 52 (F): -0.843 ----- 1.489 1.318 ----- 0.855 RESID 53 (V): -13.181 ----- ----- 0.865 ----- 0.706 RESID 55 (A): 1.230 ----- 0.099 -0.063 ----- 1.017 RESID 56 (A): -5.771 ----- 0.654 -0.644 ----- -0.334 RESID 57 (Y): -0.490 ----- 0.386 -0.541 ----- 0.110 RESID 58 (V): -0.611 ----- -0.877 -0.846 ----- 0.013 RESID 59 (K): -3.383 ----- 0.596 -1.435 ----- 0.430 RESID 60 (K): 2.616 ----- 0.058 4.477 ----- 0.659 RESID 61 (L): 6.347 ----- -1.472 -1.063 ----- -0.356 DATA CS_STAT_INFO N RMS: 3.877 ppm Count: 58 Average Difference: 0.548 +/- 3.871 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.135 ppm Count: 55 Average Difference: -0.178 +/- 1.131 ppm DATA CS_STAT_INFO CA RMS: 1.256 ppm Count: 58 Average Difference: -0.010 +/- 1.267 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 58 Average Difference: -0.177 +/- 0.553 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.220 123.220 121.549 1.671 RESID 2 (D): C 175.703 175.703 174.687 1.016 RESID 2 (D): CA 54.041 54.041 54.993 -0.952 RESID 2 (D): H 8.738 8.738 8.537 0.201 RESID 3 (E): N 121.895 121.895 118.929 2.966 RESID 3 (E): C 176.480 176.480 174.885 1.595 RESID 3 (E): CA 56.128 56.128 55.957 0.171 RESID 3 (E): H 8.570 8.570 8.463 0.107 RESID 4 (T): N 114.607 114.607 115.715 -1.108 RESID 4 (T): C 175.417 175.417 173.622 1.795 RESID 4 (T): CA 62.685 62.685 62.245 0.440 RESID 4 (T): H 8.176 8.176 8.549 -0.373 RESID 5 (G): N 111.430 111.430 112.251 -0.821 RESID 5 (G): C 173.777 173.777 172.630 1.147 RESID 5 (G): CA 45.560 45.560 45.957 -0.397 RESID 5 (G): H 8.344 8.344 8.062 0.282 RESID 6 (K): N 119.850 119.850 124.764 -4.914 RESID 6 (K): C 176.049 176.049 176.637 -0.588 RESID 6 (K): CA 55.914 55.914 57.391 -1.477 RESID 6 (K): H 7.903 7.903 8.132 -0.229 RESID 7 (E): N 123.025 123.025 122.272 0.753 RESID 7 (E): C 174.172 174.172 174.902 -0.730 RESID 7 (E): CA 55.459 55.459 57.652 -2.193 RESID 7 (E): H 8.562 8.562 8.764 -0.202 RESID 8 (L): N 123.147 123.147 118.012 5.135 RESID 8 (L): C 177.495 177.495 174.954 2.541 RESID 8 (L): CA 53.425 53.425 53.961 -0.536 RESID 8 (L): H 8.292 8.292 7.336 0.956 RESID 9 (V): N 111.799 111.799 118.314 -6.515 RESID 9 (V): CA 57.894 57.894 61.357 -3.463 RESID 9 (V): H 9.051 9.051 8.266 0.785 RESID 10 (L): N 123.127 123.127 126.378 -3.251 RESID 10 (L): C 176.729 176.729 174.450 2.279 RESID 10 (L): CA 52.489 52.489 53.304 -0.815 RESID 10 (L): H 8.864 8.864 7.967 0.897 RESID 11 (A): N 126.907 126.907 126.342 0.565 RESID 11 (A): C 178.406 178.406 176.423 1.983 RESID 11 (A): CA 52.515 52.515 50.963 1.552 RESID 11 (A): H 8.988 8.988 8.841 0.147 RESID 12 (L): N 127.694 127.694 126.068 1.626 RESID 12 (L): C 175.046 175.046 175.757 -0.711 RESID 12 (L): CA 55.727 55.727 56.108 -0.381 RESID 12 (L): H 9.136 9.136 8.986 0.150 RESID 13 (Y): N 111.415 111.415 110.155 1.260 RESID 13 (Y): C 173.844 173.844 174.125 -0.281 RESID 13 (Y): CA 54.656 54.656 55.209 -0.553 RESID 13 (Y): H 6.979 6.979 7.609 -0.630 RESID 14 (D): N 117.591 117.591 122.819 -5.228 RESID 14 (D): C 176.140 176.140 176.246 -0.106 RESID 14 (D): CA 54.522 54.522 57.302 -2.780 RESID 14 (D): H 8.260 8.260 8.381 -0.121 RESID 15 (Y): N 119.917 119.917 115.489 4.428 RESID 15 (Y): C 172.859 172.859 173.380 -0.521 RESID 15 (Y): CA 59.661 59.661 58.442 1.219 RESID 15 (Y): H 8.580 8.580 8.006 0.574 RESID 16 (Q): N 127.024 127.024 118.613 8.411 RESID 16 (Q): C 176.377 176.377 174.339 2.038 RESID 16 (Q): CA 53.666 53.666 53.512 0.154 RESID 16 (Q): H 7.450 7.450 8.152 -0.702 RESID 17 (E): N 122.837 122.837 121.169 1.668 RESID 17 (E): C 176.140 176.140 176.487 -0.347 RESID 17 (E): CA 56.075 56.075 57.398 -1.323 RESID 17 (E): H 7.899 7.899 8.709 -0.810 RESID 18 (K): N 120.622 120.622 125.166 -4.544 RESID 18 (K): C 176.267 176.267 176.057 0.210 RESID 18 (K): CA 55.245 55.245 57.084 -1.839 RESID 18 (K): H 8.649 8.649 8.613 0.036 RESID 19 (S): N 115.184 115.184 110.945 4.239 RESID 19 (S): CA 56.824 56.824 56.922 -0.098 RESID 19 (S): H 7.552 7.552 7.588 -0.036 RESID 21 (R): N 113.440 113.440 117.869 -4.429 RESID 21 (R): C 176.638 176.638 176.279 0.359 RESID 21 (R): CA 56.208 56.208 57.350 -1.142 RESID 21 (R): H 7.596 7.596 8.488 -0.892 RESID 22 (E): N 121.392 121.392 115.842 5.550 RESID 22 (E): C 174.500 174.500 174.511 -0.011 RESID 22 (E): CA 55.352 55.352 55.035 0.317 RESID 22 (E): H 7.746 7.746 7.574 0.172 RESID 23 (V): N 114.115 114.115 119.080 -4.965 RESID 23 (V): C 172.337 172.337 173.887 -1.550 RESID 23 (V): CA 59.875 59.875 60.376 -0.501 RESID 23 (V): H 7.318 7.318 8.223 -0.905 RESID 24 (T): N 118.996 118.996 119.843 -0.847 RESID 24 (T): C 174.451 174.451 172.852 1.599 RESID 24 (T): CA 61.641 61.641 59.831 1.810 RESID 24 (T): H 7.324 7.324 8.006 -0.682 RESID 25 (M): N 121.901 121.901 121.957 -0.056 RESID 25 (M): C 173.931 173.931 175.341 -1.410 RESID 25 (M): CA 54.389 54.389 53.632 0.757 RESID 25 (M): H 9.432 9.432 8.542 0.890 RESID 26 (K): N 124.169 124.169 124.208 -0.039 RESID 26 (K): C 175.002 175.002 176.271 -1.269 RESID 26 (K): CA 53.666 53.666 55.211 -1.545 RESID 26 (K): H 8.634 8.634 8.646 -0.012 RESID 27 (K): N 122.603 122.603 120.519 2.084 RESID 27 (K): C 177.318 177.318 177.449 -0.131 RESID 27 (K): CA 58.644 58.644 57.730 0.914 RESID 27 (K): H 8.919 8.919 8.565 0.354 RESID 28 (G): N 115.585 115.585 114.601 0.984 RESID 28 (G): C 174.193 174.193 174.347 -0.154 RESID 28 (G): CA 44.888 44.888 44.843 0.045 RESID 28 (G): H 8.732 8.732 9.309 -0.577 RESID 29 (D): N 121.770 121.770 122.150 -0.380 RESID 29 (D): C 174.281 174.281 175.906 -1.625 RESID 29 (D): CA 55.486 55.486 54.733 0.753 RESID 29 (D): H 8.388 8.388 8.157 0.231 RESID 30 (I): N 120.469 120.469 114.611 5.858 RESID 30 (I): C 176.356 176.356 175.052 1.304 RESID 30 (I): CA 60.249 60.249 59.937 0.312 RESID 30 (I): H 8.033 8.033 8.057 -0.024 RESID 31 (L): N 127.129 127.129 126.847 0.282 RESID 31 (L): C 175.745 175.745 176.209 -0.464 RESID 31 (L): CA 53.907 53.907 54.242 -0.335 RESID 31 (L): H 9.223 9.223 8.826 0.397 RESID 32 (T): N 117.055 117.055 120.052 -2.997 RESID 32 (T): C 173.844 173.844 174.166 -0.322 RESID 32 (T): CA 63.247 63.247 60.737 2.510 RESID 32 (T): H 8.360 8.360 8.578 -0.218 RESID 33 (L): N 128.815 128.815 125.397 3.418 RESID 33 (L): C 174.718 174.718 175.904 -1.186 RESID 33 (L): CA 54.870 54.870 55.092 -0.222 RESID 33 (L): H 8.937 8.937 8.617 0.320 RESID 34 (L): N 126.230 126.230 126.369 -0.139 RESID 34 (L): C 177.689 177.689 176.326 1.363 RESID 34 (L): CA 55.218 55.218 55.069 0.149 RESID 34 (L): H 8.929 8.929 8.504 0.425 RESID 35 (N): N 113.879 113.879 115.602 -1.723 RESID 35 (N): C 174.565 174.565 172.606 1.959 RESID 35 (N): CA 54.576 54.576 53.335 1.241 RESID 35 (N): H 7.489 7.489 7.491 -0.002 RESID 36 (S): N 123.684 123.684 117.764 5.920 RESID 36 (S): C 173.503 173.503 174.050 -0.547 RESID 36 (S): CA 56.904 56.904 57.315 -0.410 RESID 36 (S): H 9.086 9.086 8.457 0.629 RESID 37 (T): N 115.012 115.012 120.812 -5.800 RESID 37 (T): C 175.417 175.417 174.403 1.014 RESID 37 (T): CA 65.521 65.521 62.338 3.183 RESID 37 (T): H 8.071 8.071 8.697 -0.626 RESID 38 (N): N 122.517 122.517 119.234 3.283 RESID 38 (N): C 174.696 174.696 174.851 -0.155 RESID 38 (N): CA 53.479 53.479 52.310 1.169 RESID 38 (N): H 8.595 8.595 7.948 0.647 RESID 39 (K): N 120.851 120.851 121.604 -0.753 RESID 39 (K): C 176.444 176.444 176.823 -0.379 RESID 39 (K): CA 58.403 58.403 58.493 -0.090 RESID 39 (K): H 8.416 8.416 8.545 -0.129 RESID 40 (D): N 114.427 114.427 117.869 -3.442 RESID 40 (D): C 176.960 176.960 175.818 1.142 RESID 40 (D): CA 55.352 55.352 55.013 0.339 RESID 40 (D): H 8.085 8.085 8.104 -0.019 RESID 41 (W): N 122.708 122.708 119.220 3.488 RESID 41 (W): C 174.303 174.303 175.254 -0.951 RESID 41 (W): CA 56.208 56.208 55.282 0.926 RESID 41 (W): H 8.096 8.096 7.523 0.573 RESID 42 (W): N 124.707 124.707 123.721 0.986 RESID 42 (W): C 174.303 174.303 175.636 -1.333 RESID 42 (W): CA 53.987 53.987 56.018 -2.031 RESID 42 (W): H 9.245 9.245 8.501 0.744 RESID 43 (K): N 124.005 124.005 121.468 2.537 RESID 43 (K): C 175.482 175.482 174.890 0.592 RESID 43 (K): CA 55.379 55.379 55.447 -0.068 RESID 43 (K): H 8.783 8.783 8.430 0.353 RESID 44 (V): N 122.139 122.139 120.867 1.272 RESID 44 (V): C 173.472 173.472 173.724 -0.252 RESID 44 (V): CA 59.072 59.072 59.423 -0.352 RESID 44 (V): H 9.287 9.287 8.447 0.840 RESID 45 (E): N 118.524 118.524 120.092 -1.568 RESID 45 (E): C 174.827 174.827 174.671 0.156 RESID 45 (E): CA 54.174 54.174 55.067 -0.893 RESID 45 (E): H 8.566 8.566 7.991 0.575 RESID 46 (V): N 124.904 124.904 124.287 0.617 RESID 46 (V): C 174.608 174.608 175.232 -0.624 RESID 46 (V): CA 60.651 60.651 61.215 -0.563 RESID 46 (V): H 8.774 8.774 8.260 0.514 RESID 47 (N): N 126.530 126.530 126.762 -0.232 RESID 47 (N): C 174.259 174.259 174.615 -0.356 RESID 47 (N): CA 55.245 55.245 55.703 -0.458 RESID 47 (N): H 9.356 9.356 9.149 0.207 RESID 48 (D): N 112.420 112.420 118.944 -6.524 RESID 48 (D): C 174.521 174.521 175.038 -0.517 RESID 48 (D): CA 54.683 54.683 54.456 0.227 RESID 48 (D): H 8.628 8.628 8.357 0.271 RESID 49 (R): N 120.379 120.379 120.591 -0.212 RESID 49 (R): C 174.477 174.477 174.222 0.255 RESID 49 (R): CA 55.298 55.298 54.809 0.490 RESID 49 (R): H 8.069 8.069 7.802 0.267 RESID 50 (Q): N 118.647 118.647 118.379 0.268 RESID 50 (Q): C 175.963 175.963 174.835 1.128 RESID 50 (Q): CA 53.425 53.425 55.037 -1.612 RESID 50 (Q): H 8.432 8.432 8.669 -0.237 RESID 51 (G): N 107.028 107.028 109.291 -2.263 RESID 51 (G): C 170.479 170.479 171.696 -1.217 RESID 51 (G): CA 45.638 45.638 45.517 0.121 RESID 51 (G): H 8.534 8.534 8.138 0.396 RESID 52 (F): N 119.030 119.030 117.706 1.324 RESID 52 (F): C 175.635 175.635 174.072 1.563 RESID 52 (F): CA 58.724 58.724 56.054 2.670 RESID 52 (F): H 9.098 9.098 7.906 1.192 RESID 53 (V): N 110.897 110.897 117.195 -6.298 RESID 53 (V): CA 58.108 58.108 58.305 -0.197 RESID 53 (V): H 8.942 8.942 8.354 0.588 RESID 55 (A): N 129.055 129.055 129.775 -0.720 RESID 55 (A): C 178.565 178.565 178.565 0.000 RESID 55 (A): CA 54.629 54.629 54.554 0.075 RESID 55 (A): H 7.355 7.355 8.608 -1.253 RESID 56 (A): N 113.282 113.282 119.169 -5.887 RESID 56 (A): C 178.214 178.214 178.295 -0.081 RESID 56 (A): CA 52.943 52.943 54.081 -1.138 RESID 56 (A): H 7.750 7.750 8.079 -0.329 RESID 57 (Y): N 116.083 116.083 116.925 -0.842 RESID 57 (Y): C 174.565 174.565 175.121 -0.556 RESID 57 (Y): CA 56.422 56.422 60.073 -3.651 RESID 57 (Y): H 7.611 7.611 7.601 0.010 RESID 58 (V): N 110.965 110.965 110.887 0.078 RESID 58 (V): C 173.647 173.647 174.151 -0.504 RESID 58 (V): CA 58.242 58.242 59.933 -1.691 RESID 58 (V): H 7.301 7.301 7.408 -0.107 RESID 59 (K): N 118.586 118.586 120.758 -2.172 RESID 59 (K): C 176.160 176.160 175.738 0.422 RESID 59 (K): CA 54.041 54.041 55.082 -1.041 RESID 59 (K): H 8.515 8.515 7.914 0.601 RESID 60 (K): N 125.734 125.734 123.146 2.588 RESID 60 (K): C 176.793 176.793 177.192 -0.399 RESID 60 (K): CA 58.617 58.617 56.605 2.012 RESID 60 (K): H 9.135 9.135 8.646 0.489 RESID 61 (L): N 125.061 125.061 119.726 5.335 RESID 61 (L): C 174.106 174.106 175.524 -1.418 RESID 61 (L): CA 54.977 54.977 56.272 -1.295 RESID 61 (L): H 8.384 8.384 8.907 -0.523 N HA C CA CB H RESID 3 (E): 2.966 ----- 1.595 0.171 ----- 0.107 RESID 4 (T): -1.108 ----- 1.795 0.440 ----- -0.373 RESID 5 (G): -0.821 ----- 1.147 -0.397 ----- 0.282 RESID 6 (K): -4.914 ----- -0.588 -1.477 ----- -0.229 RESID 7 (E): 0.753 ----- -0.730 -2.193 ----- -0.202 RESID 8 (L): 5.135 ----- 2.541 -0.536 ----- 0.956 RESID 9 (V): -6.515 ----- ----- -3.463 ----- 0.785 RESID 10 (L): -3.251 ----- 2.279 -0.815 ----- 0.897 RESID 11 (A): 0.565 ----- 1.983 1.552 ----- 0.147 RESID 12 (L): 1.626 ----- -0.711 -0.381 ----- 0.150 RESID 13 (Y): 1.260 ----- -0.281 -0.553 ----- -0.630 RESID 14 (D): -5.228 ----- -0.106 -2.780 ----- -0.121 RESID 15 (Y): 4.428 ----- -0.521 1.219 ----- 0.574 RESID 16 (Q): 8.411 ----- 2.038 0.154 ----- -0.702 RESID 17 (E): 1.668 ----- -0.347 -1.323 ----- -0.810 RESID 18 (K): -4.544 ----- 0.210 -1.839 ----- 0.036 RESID 19 (S): 4.239 ----- ----- -0.098 ----- -0.036 RESID 21 (R): -4.429 ----- 0.359 -1.142 ----- -0.892 RESID 22 (E): 5.550 ----- -0.011 0.317 ----- 0.172 RESID 23 (V): -4.965 ----- -1.550 -0.501 ----- -0.905 RESID 24 (T): -0.847 ----- 1.599 1.810 ----- -0.682 RESID 25 (M): -0.056 ----- -1.410 0.757 ----- 0.890 RESID 26 (K): -0.039 ----- -1.269 -1.545 ----- -0.012 RESID 27 (K): 2.084 ----- -0.131 0.914 ----- 0.354 RESID 28 (G): 0.984 ----- -0.154 0.045 ----- -0.577 RESID 29 (D): -0.380 ----- -1.625 0.753 ----- 0.231 RESID 30 (I): 5.858 ----- 1.304 0.312 ----- -0.024 RESID 31 (L): 0.282 ----- -0.464 -0.335 ----- 0.397 RESID 32 (T): -2.997 ----- -0.322 2.510 ----- -0.218 RESID 33 (L): 3.418 ----- -1.186 -0.222 ----- 0.320 RESID 34 (L): -0.139 ----- 1.363 0.149 ----- 0.425 RESID 35 (N): -1.723 ----- 1.959 1.241 ----- -0.002 RESID 36 (S): 5.920 ----- -0.547 -0.410 ----- 0.629 RESID 37 (T): -5.800 ----- 1.014 3.183 ----- -0.626 RESID 38 (N): 3.283 ----- -0.155 1.169 ----- 0.647 RESID 39 (K): -0.753 ----- -0.379 -0.090 ----- -0.129 RESID 40 (D): -3.442 ----- 1.142 0.339 ----- -0.019 RESID 41 (W): 3.488 ----- -0.951 0.926 ----- 0.573 RESID 42 (W): 0.986 ----- -1.333 -2.031 ----- 0.744 RESID 43 (K): 2.537 ----- 0.592 -0.068 ----- 0.353 RESID 44 (V): 1.272 ----- -0.252 -0.352 ----- 0.840 RESID 45 (E): -1.568 ----- 0.156 -0.893 ----- 0.575 RESID 46 (V): 0.617 ----- -0.624 -0.563 ----- 0.514 RESID 47 (N): -0.232 ----- -0.356 -0.458 ----- 0.207 RESID 48 (D): -6.524 ----- -0.517 0.227 ----- 0.271 RESID 49 (R): -0.212 ----- 0.255 0.490 ----- 0.267 RESID 50 (Q): 0.268 ----- 1.128 -1.612 ----- -0.237 RESID 51 (G): -2.263 ----- -1.217 0.121 ----- 0.396 RESID 52 (F): 1.324 ----- 1.563 2.670 ----- 1.192 RESID 53 (V): -6.298 ----- ----- -0.197 ----- 0.588 RESID 55 (A): -0.720 ----- 0.000 0.075 ----- -1.253 RESID 56 (A): -5.887 ----- -0.081 -1.138 ----- -0.329 RESID 57 (Y): -0.842 ----- -0.556 -3.651 ----- 0.010 RESID 58 (V): 0.078 ----- -0.504 -1.691 ----- -0.107 RESID 59 (K): -2.172 ----- 0.422 -1.041 ----- 0.601 RESID 60 (K): 2.588 ----- -0.399 2.012 ----- 0.489 RESID 61 (L): 5.335 ----- -1.418 -1.295 ----- -0.523 DATA CS_STAT_INFO N RMS: 3.478 ppm Count: 58 Average Difference: 0.001 +/- 3.508 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.088 ppm Count: 55 Average Difference: -0.123 +/- 1.091 ppm DATA CS_STAT_INFO CA RMS: 1.368 ppm Count: 58 Average Difference: 0.215 +/- 1.362 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 58 Average Difference: -0.107 +/- 0.532 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.220 123.220 121.724 1.496 RESID 2 (D): C 175.703 175.703 175.541 0.162 RESID 2 (D): CA 54.041 54.041 54.485 -0.444 RESID 2 (D): H 8.738 8.738 8.108 0.630 RESID 3 (E): N 121.895 121.895 121.822 0.073 RESID 3 (E): C 176.480 176.480 174.893 1.587 RESID 3 (E): CA 56.128 56.128 57.350 -1.222 RESID 3 (E): H 8.570 8.570 8.877 -0.307 RESID 4 (T): N 114.607 114.607 111.777 2.830 RESID 4 (T): C 175.417 175.417 173.127 2.290 RESID 4 (T): CA 62.685 62.685 62.267 0.418 RESID 4 (T): H 8.176 8.176 7.755 0.421 RESID 5 (G): N 111.430 111.430 111.129 0.301 RESID 5 (G): C 173.777 173.777 172.628 1.149 RESID 5 (G): CA 45.560 45.560 45.834 -0.274 RESID 5 (G): H 8.344 8.344 7.997 0.346 RESID 6 (K): N 119.850 119.850 124.641 -4.791 RESID 6 (K): C 176.049 176.049 176.811 -0.762 RESID 6 (K): CA 55.914 55.914 57.839 -1.925 RESID 6 (K): H 7.903 7.903 8.243 -0.340 RESID 7 (E): N 123.025 123.025 120.899 2.126 RESID 7 (E): C 174.172 174.172 174.221 -0.049 RESID 7 (E): CA 55.459 55.459 57.659 -2.200 RESID 7 (E): H 8.562 8.562 8.716 -0.154 RESID 8 (L): N 123.147 123.147 116.953 6.194 RESID 8 (L): C 177.495 177.495 174.503 2.992 RESID 8 (L): CA 53.425 53.425 53.978 -0.553 RESID 8 (L): H 8.292 8.292 7.355 0.937 RESID 9 (V): N 111.799 111.799 116.299 -4.500 RESID 9 (V): CA 57.894 57.894 59.636 -1.742 RESID 9 (V): H 9.051 9.051 8.634 0.417 RESID 10 (L): N 123.127 123.127 126.227 -3.100 RESID 10 (L): C 176.729 176.729 174.923 1.806 RESID 10 (L): CA 52.489 52.489 52.507 -0.018 RESID 10 (L): H 8.864 8.864 8.598 0.266 RESID 11 (A): N 126.907 126.907 126.723 0.184 RESID 11 (A): C 178.406 178.406 176.379 2.027 RESID 11 (A): CA 52.515 52.515 51.875 0.640 RESID 11 (A): H 8.988 8.988 8.645 0.343 RESID 12 (L): N 127.694 127.694 125.110 2.584 RESID 12 (L): C 175.046 175.046 175.780 -0.734 RESID 12 (L): CA 55.727 55.727 55.490 0.237 RESID 12 (L): H 9.136 9.136 8.892 0.244 RESID 13 (Y): N 111.415 111.415 109.918 1.497 RESID 13 (Y): C 173.844 173.844 174.559 -0.715 RESID 13 (Y): CA 54.656 54.656 56.137 -1.481 RESID 13 (Y): H 6.979 6.979 7.699 -0.720 RESID 14 (D): N 117.591 117.591 122.553 -4.962 RESID 14 (D): C 176.140 176.140 177.173 -1.033 RESID 14 (D): CA 54.522 54.522 56.637 -2.115 RESID 14 (D): H 8.260 8.260 8.084 0.176 RESID 15 (Y): N 119.917 119.917 117.997 1.920 RESID 15 (Y): C 172.859 172.859 173.554 -0.695 RESID 15 (Y): CA 59.661 59.661 59.086 0.575 RESID 15 (Y): H 8.580 8.580 8.091 0.489 RESID 16 (Q): N 127.024 127.024 121.004 6.020 RESID 16 (Q): C 176.377 176.377 173.568 2.809 RESID 16 (Q): CA 53.666 53.666 55.285 -1.619 RESID 16 (Q): H 7.450 7.450 7.895 -0.445 RESID 17 (E): N 122.837 122.837 125.073 -2.236 RESID 17 (E): C 176.140 176.140 175.480 0.660 RESID 17 (E): CA 56.075 56.075 56.547 -0.472 RESID 17 (E): H 7.899 7.899 8.583 -0.684 RESID 18 (K): N 120.622 120.622 124.113 -3.491 RESID 18 (K): C 176.267 176.267 175.374 0.893 RESID 18 (K): CA 55.245 55.245 56.357 -1.112 RESID 18 (K): H 8.649 8.649 8.544 0.105 RESID 19 (S): N 115.184 115.184 114.891 0.293 RESID 19 (S): CA 56.824 56.824 55.036 1.788 RESID 19 (S): H 7.552 7.552 7.701 -0.149 RESID 21 (R): N 113.440 113.440 117.150 -3.710 RESID 21 (R): C 176.638 176.638 176.978 -0.340 RESID 21 (R): CA 56.208 56.208 56.559 -0.351 RESID 21 (R): H 7.596 7.596 8.221 -0.625 RESID 22 (E): N 121.392 121.392 119.035 2.357 RESID 22 (E): C 174.500 174.500 175.808 -1.308 RESID 22 (E): CA 55.352 55.352 56.335 -0.983 RESID 22 (E): H 7.746 7.746 7.756 -0.010 RESID 23 (V): N 114.115 114.115 114.675 -0.560 RESID 23 (V): C 172.337 172.337 174.672 -2.335 RESID 23 (V): CA 59.875 59.875 60.040 -0.165 RESID 23 (V): H 7.318 7.318 8.210 -0.892 RESID 24 (T): N 118.996 118.996 115.008 3.988 RESID 24 (T): C 174.451 174.451 173.931 0.520 RESID 24 (T): CA 61.641 61.641 61.996 -0.355 RESID 24 (T): H 7.324 7.324 8.134 -0.810 RESID 25 (M): N 121.901 121.901 123.972 -2.071 RESID 25 (M): C 173.931 173.931 174.179 -0.248 RESID 25 (M): CA 54.389 54.389 54.379 0.010 RESID 25 (M): H 9.432 9.432 8.340 1.092 RESID 26 (K): N 124.169 124.169 124.063 0.106 RESID 26 (K): C 175.002 175.002 176.354 -1.352 RESID 26 (K): CA 53.666 53.666 55.746 -2.080 RESID 26 (K): H 8.634 8.634 8.706 -0.072 RESID 27 (K): N 122.603 122.603 123.745 -1.142 RESID 27 (K): C 177.318 177.318 177.352 -0.034 RESID 27 (K): CA 58.644 58.644 57.830 0.814 RESID 27 (K): H 8.919 8.919 8.764 0.155 RESID 28 (G): N 115.585 115.585 113.780 1.805 RESID 28 (G): C 174.193 174.193 174.801 -0.608 RESID 28 (G): CA 44.888 44.888 44.696 0.192 RESID 28 (G): H 8.732 8.732 9.127 -0.395 RESID 29 (D): N 121.770 121.770 122.730 -0.960 RESID 29 (D): C 174.281 174.281 175.670 -1.389 RESID 29 (D): CA 55.486 55.486 55.833 -0.347 RESID 29 (D): H 8.388 8.388 7.838 0.550 RESID 30 (I): N 120.469 120.469 116.869 3.600 RESID 30 (I): C 176.356 176.356 174.714 1.642 RESID 30 (I): CA 60.249 60.249 60.537 -0.288 RESID 30 (I): H 8.033 8.033 8.065 -0.032 RESID 31 (L): N 127.129 127.129 128.416 -1.287 RESID 31 (L): C 175.745 175.745 175.724 0.021 RESID 31 (L): CA 53.907 53.907 54.143 -0.236 RESID 31 (L): H 9.223 9.223 8.970 0.253 RESID 32 (T): N 117.055 117.055 117.838 -0.783 RESID 32 (T): C 173.844 173.844 173.358 0.486 RESID 32 (T): CA 63.247 63.247 61.803 1.444 RESID 32 (T): H 8.360 8.360 8.412 -0.052 RESID 33 (L): N 128.815 128.815 124.033 4.782 RESID 33 (L): C 174.718 174.718 175.865 -1.147 RESID 33 (L): CA 54.870 54.870 54.057 0.813 RESID 33 (L): H 8.937 8.937 8.812 0.125 RESID 34 (L): N 126.230 126.230 125.824 0.406 RESID 34 (L): C 177.689 177.689 176.275 1.414 RESID 34 (L): CA 55.218 55.218 56.127 -0.909 RESID 34 (L): H 8.929 8.929 8.789 0.140 RESID 35 (N): N 113.879 113.879 115.766 -1.887 RESID 35 (N): C 174.565 174.565 172.797 1.768 RESID 35 (N): CA 54.576 54.576 53.849 0.727 RESID 35 (N): H 7.489 7.489 7.536 -0.047 RESID 36 (S): N 123.684 123.684 119.768 3.916 RESID 36 (S): C 173.503 173.503 175.350 -1.847 RESID 36 (S): CA 56.904 56.904 57.577 -0.673 RESID 36 (S): H 9.086 9.086 8.554 0.532 RESID 37 (T): N 115.012 115.012 119.423 -4.411 RESID 37 (T): C 175.417 175.417 175.154 0.263 RESID 37 (T): CA 65.521 65.521 63.257 2.264 RESID 37 (T): H 8.071 8.071 8.844 -0.773 RESID 38 (N): N 122.517 122.517 117.033 5.484 RESID 38 (N): C 174.696 174.696 173.699 0.997 RESID 38 (N): CA 53.479 53.479 52.921 0.558 RESID 38 (N): H 8.595 8.595 7.561 1.034 RESID 39 (K): N 120.851 120.851 118.824 2.027 RESID 39 (K): C 176.444 176.444 177.431 -0.987 RESID 39 (K): CA 58.403 58.403 58.714 -0.311 RESID 39 (K): H 8.416 8.416 8.531 -0.115 RESID 40 (D): N 114.427 114.427 117.401 -2.974 RESID 40 (D): C 176.960 176.960 176.138 0.822 RESID 40 (D): CA 55.352 55.352 56.390 -1.038 RESID 40 (D): H 8.085 8.085 8.224 -0.139 RESID 41 (W): N 122.708 122.708 120.450 2.258 RESID 41 (W): C 174.303 174.303 175.122 -0.819 RESID 41 (W): CA 56.208 56.208 55.788 0.420 RESID 41 (W): H 8.096 8.096 7.677 0.419 RESID 42 (W): N 124.707 124.707 124.200 0.507 RESID 42 (W): C 174.303 174.303 174.888 -0.585 RESID 42 (W): CA 53.987 53.987 55.621 -1.634 RESID 42 (W): H 9.245 9.245 7.723 1.522 RESID 43 (K): N 124.005 124.005 125.404 -1.399 RESID 43 (K): C 175.482 175.482 174.385 1.097 RESID 43 (K): CA 55.379 55.379 55.365 0.014 RESID 43 (K): H 8.783 8.783 8.595 0.188 RESID 44 (V): N 122.139 122.139 123.028 -0.889 RESID 44 (V): C 173.472 173.472 173.542 -0.070 RESID 44 (V): CA 59.072 59.072 59.858 -0.786 RESID 44 (V): H 9.287 9.287 8.112 1.175 RESID 45 (E): N 118.524 118.524 126.725 -8.201 RESID 45 (E): C 174.827 174.827 174.922 -0.095 RESID 45 (E): CA 54.174 54.174 54.413 -0.239 RESID 45 (E): H 8.566 8.566 8.456 0.110 RESID 46 (V): N 124.904 124.904 124.774 0.130 RESID 46 (V): C 174.608 174.608 175.597 -0.989 RESID 46 (V): CA 60.651 60.651 61.196 -0.545 RESID 46 (V): H 8.774 8.774 8.576 0.198 RESID 47 (N): N 126.530 126.530 125.803 0.727 RESID 47 (N): C 174.259 174.259 174.831 -0.572 RESID 47 (N): CA 55.245 55.245 55.766 -0.521 RESID 47 (N): H 9.356 9.356 9.004 0.352 RESID 48 (D): N 112.420 112.420 119.235 -6.815 RESID 48 (D): C 174.521 174.521 174.720 -0.199 RESID 48 (D): CA 54.683 54.683 54.322 0.360 RESID 48 (D): H 8.628 8.628 8.305 0.323 RESID 49 (R): N 120.379 120.379 118.805 1.574 RESID 49 (R): C 174.477 174.477 174.410 0.067 RESID 49 (R): CA 55.298 55.298 54.712 0.586 RESID 49 (R): H 8.069 8.069 7.715 0.354 RESID 50 (Q): N 118.647 118.647 117.664 0.983 RESID 50 (Q): C 175.963 175.963 174.839 1.124 RESID 50 (Q): CA 53.425 53.425 53.524 -0.099 RESID 50 (Q): H 8.432 8.432 8.371 0.061 RESID 51 (G): N 107.028 107.028 105.563 1.465 RESID 51 (G): C 170.479 170.479 171.488 -1.009 RESID 51 (G): CA 45.638 45.638 45.124 0.514 RESID 51 (G): H 8.534 8.534 7.567 0.967 RESID 52 (F): N 119.030 119.030 118.270 0.760 RESID 52 (F): C 175.635 175.635 174.163 1.472 RESID 52 (F): CA 58.724 58.724 57.387 1.337 RESID 52 (F): H 9.098 9.098 8.276 0.822 RESID 53 (V): N 110.897 110.897 121.161 -10.264 RESID 53 (V): CA 58.108 58.108 57.596 0.512 RESID 53 (V): H 8.942 8.942 8.275 0.667 RESID 55 (A): N 129.055 129.055 128.445 0.610 RESID 55 (A): C 178.565 178.565 178.866 -0.301 RESID 55 (A): CA 54.629 54.629 55.008 -0.379 RESID 55 (A): H 7.355 7.355 8.525 -1.170 RESID 56 (A): N 113.282 113.282 119.330 -6.048 RESID 56 (A): C 178.214 178.214 177.505 0.709 RESID 56 (A): CA 52.943 52.943 53.728 -0.785 RESID 56 (A): H 7.750 7.750 8.328 -0.578 RESID 57 (Y): N 116.083 116.083 115.865 0.218 RESID 57 (Y): C 174.565 174.565 174.044 0.521 RESID 57 (Y): CA 56.422 56.422 58.356 -1.934 RESID 57 (Y): H 7.611 7.611 7.597 0.014 RESID 58 (V): N 110.965 110.965 117.266 -6.301 RESID 58 (V): C 173.647 173.647 173.992 -0.345 RESID 58 (V): CA 58.242 58.242 59.708 -1.466 RESID 58 (V): H 7.301 7.301 7.246 0.055 RESID 59 (K): N 118.586 118.586 125.702 -7.116 RESID 59 (K): C 176.160 176.160 175.415 0.745 RESID 59 (K): CA 54.041 54.041 54.017 0.023 RESID 59 (K): H 8.515 8.515 8.131 0.384 RESID 60 (K): N 125.734 125.734 123.573 2.161 RESID 60 (K): C 176.793 176.793 176.631 0.162 RESID 60 (K): CA 58.617 58.617 55.331 3.286 RESID 60 (K): H 9.135 9.135 8.739 0.396 RESID 61 (L): N 125.061 125.061 121.654 3.407 RESID 61 (L): C 174.106 174.106 175.199 -1.093 RESID 61 (L): CA 54.977 54.977 56.116 -1.139 RESID 61 (L): H 8.384 8.384 8.572 -0.188 N HA C CA CB H RESID 3 (E): 0.073 ----- 1.587 -1.222 ----- -0.307 RESID 4 (T): 2.830 ----- 2.290 0.418 ----- 0.421 RESID 5 (G): 0.301 ----- 1.149 -0.274 ----- 0.346 RESID 6 (K): -4.791 ----- -0.762 -1.925 ----- -0.340 RESID 7 (E): 2.126 ----- -0.049 -2.200 ----- -0.154 RESID 8 (L): 6.194 ----- 2.992 -0.553 ----- 0.937 RESID 9 (V): -4.500 ----- ----- -1.742 ----- 0.417 RESID 10 (L): -3.100 ----- 1.806 -0.018 ----- 0.266 RESID 11 (A): 0.184 ----- 2.027 0.640 ----- 0.343 RESID 12 (L): 2.584 ----- -0.734 0.237 ----- 0.244 RESID 13 (Y): 1.497 ----- -0.715 -1.481 ----- -0.720 RESID 14 (D): -4.962 ----- -1.033 -2.115 ----- 0.176 RESID 15 (Y): 1.920 ----- -0.695 0.575 ----- 0.489 RESID 16 (Q): 6.020 ----- 2.809 -1.619 ----- -0.445 RESID 17 (E): -2.236 ----- 0.660 -0.472 ----- -0.684 RESID 18 (K): -3.491 ----- 0.893 -1.112 ----- 0.105 RESID 19 (S): 0.293 ----- ----- 1.788 ----- -0.149 RESID 21 (R): -3.710 ----- -0.340 -0.351 ----- -0.625 RESID 22 (E): 2.357 ----- -1.308 -0.983 ----- -0.010 RESID 23 (V): -0.560 ----- -2.335 -0.165 ----- -0.892 RESID 24 (T): 3.988 ----- 0.520 -0.355 ----- -0.810 RESID 25 (M): -2.071 ----- -0.248 0.010 ----- 1.092 RESID 26 (K): 0.106 ----- -1.352 -2.080 ----- -0.072 RESID 27 (K): -1.142 ----- -0.034 0.814 ----- 0.155 RESID 28 (G): 1.805 ----- -0.608 0.192 ----- -0.395 RESID 29 (D): -0.960 ----- -1.389 -0.347 ----- 0.550 RESID 30 (I): 3.600 ----- 1.642 -0.288 ----- -0.032 RESID 31 (L): -1.287 ----- 0.021 -0.236 ----- 0.253 RESID 32 (T): -0.783 ----- 0.486 1.444 ----- -0.052 RESID 33 (L): 4.782 ----- -1.147 0.813 ----- 0.125 RESID 34 (L): 0.406 ----- 1.414 -0.909 ----- 0.140 RESID 35 (N): -1.887 ----- 1.768 0.727 ----- -0.047 RESID 36 (S): 3.916 ----- -1.847 -0.673 ----- 0.532 RESID 37 (T): -4.411 ----- 0.263 2.264 ----- -0.773 RESID 38 (N): 5.484 ----- 0.997 0.558 ----- 1.034 RESID 39 (K): 2.027 ----- -0.987 -0.311 ----- -0.115 RESID 40 (D): -2.974 ----- 0.822 -1.038 ----- -0.139 RESID 41 (W): 2.258 ----- -0.819 0.420 ----- 0.419 RESID 42 (W): 0.507 ----- -0.585 -1.634 ----- 1.522 RESID 43 (K): -1.399 ----- 1.097 0.014 ----- 0.188 RESID 44 (V): -0.889 ----- -0.070 -0.786 ----- 1.175 RESID 45 (E): -8.201 ----- -0.095 -0.239 ----- 0.110 RESID 46 (V): 0.130 ----- -0.989 -0.545 ----- 0.198 RESID 47 (N): 0.727 ----- -0.572 -0.521 ----- 0.352 RESID 48 (D): -6.815 ----- -0.199 0.360 ----- 0.323 RESID 49 (R): 1.574 ----- 0.067 0.586 ----- 0.354 RESID 50 (Q): 0.983 ----- 1.124 -0.099 ----- 0.061 RESID 51 (G): 1.465 ----- -1.009 0.514 ----- 0.967 RESID 52 (F): 0.760 ----- 1.472 1.337 ----- 0.822 RESID 53 (V): -10.264 ----- ----- 0.512 ----- 0.667 RESID 55 (A): 0.610 ----- -0.301 -0.379 ----- -1.170 RESID 56 (A): -6.048 ----- 0.709 -0.785 ----- -0.578 RESID 57 (Y): 0.218 ----- 0.521 -1.934 ----- 0.014 RESID 58 (V): -6.301 ----- -0.345 -1.466 ----- 0.055 RESID 59 (K): -7.116 ----- 0.745 0.023 ----- 0.384 RESID 60 (K): 2.161 ----- 0.162 3.286 ----- 0.396 RESID 61 (L): 3.407 ----- -1.093 -1.139 ----- -0.188 DATA CS_STAT_INFO N RMS: 3.570 ppm Count: 58 Average Difference: 0.364 +/- 3.583 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.174 ppm Count: 55 Average Difference: -0.155 +/- 1.174 ppm DATA CS_STAT_INFO CA RMS: 1.113 ppm Count: 58 Average Difference: 0.257 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 58 Average Difference: -0.130 +/- 0.542 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.220 123.220 123.024 0.196 RESID 2 (D): C 175.703 175.703 175.176 0.527 RESID 2 (D): CA 54.041 54.041 54.217 -0.176 RESID 2 (D): H 8.738 8.738 8.531 0.207 RESID 3 (E): N 121.895 121.895 119.225 2.670 RESID 3 (E): C 176.480 176.480 174.905 1.575 RESID 3 (E): CA 56.128 56.128 56.498 -0.370 RESID 3 (E): H 8.570 8.570 8.418 0.152 RESID 4 (T): N 114.607 114.607 118.938 -4.331 RESID 4 (T): C 175.417 175.417 174.444 0.973 RESID 4 (T): CA 62.685 62.685 61.324 1.361 RESID 4 (T): H 8.176 8.176 8.559 -0.383 RESID 5 (G): N 111.430 111.430 111.228 0.202 RESID 5 (G): C 173.777 173.777 172.936 0.841 RESID 5 (G): CA 45.560 45.560 45.984 -0.424 RESID 5 (G): H 8.344 8.344 7.565 0.779 RESID 6 (K): N 119.850 119.850 124.651 -4.801 RESID 6 (K): C 176.049 176.049 176.357 -0.308 RESID 6 (K): CA 55.914 55.914 57.178 -1.264 RESID 6 (K): H 7.903 7.903 8.233 -0.330 RESID 7 (E): N 123.025 123.025 118.960 4.065 RESID 7 (E): C 174.172 174.172 174.400 -0.228 RESID 7 (E): CA 55.459 55.459 57.970 -2.511 RESID 7 (E): H 8.562 8.562 8.572 -0.010 RESID 8 (L): N 123.147 123.147 116.692 6.455 RESID 8 (L): C 177.495 177.495 174.205 3.290 RESID 8 (L): CA 53.425 53.425 54.045 -0.620 RESID 8 (L): H 8.292 8.292 7.213 1.079 RESID 9 (V): N 111.799 111.799 119.381 -7.582 RESID 9 (V): CA 57.894 57.894 60.054 -2.160 RESID 9 (V): H 9.051 9.051 8.440 0.611 RESID 10 (L): N 123.127 123.127 127.798 -4.671 RESID 10 (L): C 176.729 176.729 175.918 0.811 RESID 10 (L): CA 52.489 52.489 52.769 -0.280 RESID 10 (L): H 8.864 8.864 8.308 0.556 RESID 11 (A): N 126.907 126.907 124.088 2.819 RESID 11 (A): C 178.406 178.406 177.777 0.629 RESID 11 (A): CA 52.515 52.515 51.657 0.858 RESID 11 (A): H 8.988 8.988 7.963 1.025 RESID 12 (L): N 127.694 127.694 126.094 1.600 RESID 12 (L): C 175.046 175.046 176.711 -1.665 RESID 12 (L): CA 55.727 55.727 57.065 -1.338 RESID 12 (L): H 9.136 9.136 8.861 0.275 RESID 13 (Y): N 111.415 111.415 117.522 -6.107 RESID 13 (Y): C 173.844 173.844 174.213 -0.369 RESID 13 (Y): CA 54.656 54.656 57.169 -2.513 RESID 13 (Y): H 6.979 6.979 7.797 -0.818 RESID 14 (D): N 117.591 117.591 118.380 -0.789 RESID 14 (D): C 176.140 176.140 174.066 2.074 RESID 14 (D): CA 54.522 54.522 55.415 -0.893 RESID 14 (D): H 8.260 8.260 7.919 0.341 RESID 15 (Y): N 119.917 119.917 122.903 -2.986 RESID 15 (Y): C 172.859 172.859 173.453 -0.594 RESID 15 (Y): CA 59.661 59.661 58.212 1.449 RESID 15 (Y): H 8.580 8.580 8.080 0.500 RESID 16 (Q): N 127.024 127.024 122.995 4.029 RESID 16 (Q): C 176.377 176.377 175.105 1.272 RESID 16 (Q): CA 53.666 53.666 53.966 -0.300 RESID 16 (Q): H 7.450 7.450 7.664 -0.214 RESID 17 (E): N 122.837 122.837 120.676 2.161 RESID 17 (E): C 176.140 176.140 175.718 0.422 RESID 17 (E): CA 56.075 56.075 57.721 -1.646 RESID 17 (E): H 7.899 7.899 8.690 -0.791 RESID 18 (K): N 120.622 120.622 118.199 2.423 RESID 18 (K): C 176.267 176.267 174.289 1.978 RESID 18 (K): CA 55.245 55.245 56.913 -1.668 RESID 18 (K): H 8.649 8.649 8.380 0.269 RESID 19 (S): N 115.184 115.184 111.643 3.541 RESID 19 (S): CA 56.824 56.824 56.422 0.402 RESID 19 (S): H 7.552 7.552 7.412 0.140 RESID 21 (R): N 113.440 113.440 117.784 -4.344 RESID 21 (R): C 176.638 176.638 175.265 1.373 RESID 21 (R): CA 56.208 56.208 55.224 0.985 RESID 21 (R): H 7.596 7.596 8.032 -0.436 RESID 22 (E): N 121.392 121.392 117.129 4.263 RESID 22 (E): C 174.500 174.500 173.939 0.561 RESID 22 (E): CA 55.352 55.352 57.533 -2.181 RESID 22 (E): H 7.746 7.746 7.859 -0.114 RESID 23 (V): N 114.115 114.115 114.512 -0.397 RESID 23 (V): C 172.337 172.337 173.499 -1.162 RESID 23 (V): CA 59.875 59.875 60.429 -0.554 RESID 23 (V): H 7.318 7.318 8.103 -0.785 RESID 24 (T): N 118.996 118.996 116.459 2.537 RESID 24 (T): C 174.451 174.451 172.947 1.504 RESID 24 (T): CA 61.641 61.641 61.124 0.517 RESID 24 (T): H 7.324 7.324 8.398 -1.074 RESID 25 (M): N 121.901 121.901 126.340 -4.439 RESID 25 (M): C 173.931 173.931 174.027 -0.096 RESID 25 (M): CA 54.389 54.389 53.984 0.405 RESID 25 (M): H 9.432 9.432 8.130 1.302 RESID 26 (K): N 124.169 124.169 121.039 3.130 RESID 26 (K): C 175.002 175.002 175.963 -0.961 RESID 26 (K): CA 53.666 53.666 54.389 -0.723 RESID 26 (K): H 8.634 8.634 8.399 0.235 RESID 27 (K): N 122.603 122.603 126.559 -3.956 RESID 27 (K): C 177.318 177.318 177.313 0.005 RESID 27 (K): CA 58.644 58.644 58.385 0.259 RESID 27 (K): H 8.919 8.919 8.892 0.027 RESID 28 (G): N 115.585 115.585 115.147 0.438 RESID 28 (G): C 174.193 174.193 174.478 -0.285 RESID 28 (G): CA 44.888 44.888 45.100 -0.212 RESID 28 (G): H 8.732 8.732 8.448 0.284 RESID 29 (D): N 121.770 121.770 122.055 -0.285 RESID 29 (D): C 174.281 174.281 175.503 -1.222 RESID 29 (D): CA 55.486 55.486 53.492 1.994 RESID 29 (D): H 8.388 8.388 7.989 0.399 RESID 30 (I): N 120.469 120.469 117.426 3.043 RESID 30 (I): C 176.356 176.356 174.731 1.625 RESID 30 (I): CA 60.249 60.249 59.930 0.319 RESID 30 (I): H 8.033 8.033 8.042 -0.009 RESID 31 (L): N 127.129 127.129 128.040 -0.911 RESID 31 (L): C 175.745 175.745 175.717 0.028 RESID 31 (L): CA 53.907 53.907 53.807 0.100 RESID 31 (L): H 9.223 9.223 8.369 0.854 RESID 32 (T): N 117.055 117.055 115.792 1.263 RESID 32 (T): C 173.844 173.844 173.908 -0.064 RESID 32 (T): CA 63.247 63.247 61.333 1.914 RESID 32 (T): H 8.360 8.360 8.327 0.033 RESID 33 (L): N 128.815 128.815 122.044 6.771 RESID 33 (L): C 174.718 174.718 175.435 -0.717 RESID 33 (L): CA 54.870 54.870 54.145 0.725 RESID 33 (L): H 8.937 8.937 7.738 1.199 RESID 34 (L): N 126.230 126.230 125.182 1.048 RESID 34 (L): C 177.689 177.689 176.745 0.944 RESID 34 (L): CA 55.218 55.218 56.699 -1.481 RESID 34 (L): H 8.929 8.929 8.534 0.395 RESID 35 (N): N 113.879 113.879 112.998 0.881 RESID 35 (N): C 174.565 174.565 172.942 1.623 RESID 35 (N): CA 54.576 54.576 53.310 1.266 RESID 35 (N): H 7.489 7.489 8.033 -0.544 RESID 36 (S): N 123.684 123.684 117.977 5.707 RESID 36 (S): C 173.503 173.503 174.438 -0.935 RESID 36 (S): CA 56.904 56.904 57.370 -0.466 RESID 36 (S): H 9.086 9.086 8.671 0.415 RESID 37 (T): N 115.012 115.012 117.993 -2.981 RESID 37 (T): C 175.417 175.417 176.008 -0.591 RESID 37 (T): CA 65.521 65.521 64.529 0.992 RESID 37 (T): H 8.071 8.071 8.380 -0.309 RESID 38 (N): N 122.517 122.517 119.295 3.222 RESID 38 (N): C 174.696 174.696 175.379 -0.683 RESID 38 (N): CA 53.479 53.479 53.296 0.183 RESID 38 (N): H 8.595 8.595 8.539 0.056 RESID 39 (K): N 120.851 120.851 119.418 1.433 RESID 39 (K): C 176.444 176.444 176.856 -0.412 RESID 39 (K): CA 58.403 58.403 59.018 -0.615 RESID 39 (K): H 8.416 8.416 8.575 -0.159 RESID 40 (D): N 114.427 114.427 117.440 -3.013 RESID 40 (D): C 176.960 176.960 175.113 1.847 RESID 40 (D): CA 55.352 55.352 54.725 0.627 RESID 40 (D): H 8.085 8.085 8.086 -0.001 RESID 41 (W): N 122.708 122.708 118.788 3.920 RESID 41 (W): C 174.303 174.303 174.621 -0.318 RESID 41 (W): CA 56.208 56.208 56.868 -0.660 RESID 41 (W): H 8.096 8.096 7.637 0.459 RESID 42 (W): N 124.707 124.707 122.725 1.982 RESID 42 (W): C 174.303 174.303 175.109 -0.806 RESID 42 (W): CA 53.987 53.987 54.944 -0.957 RESID 42 (W): H 9.245 9.245 8.364 0.881 RESID 43 (K): N 124.005 124.005 120.666 3.339 RESID 43 (K): C 175.482 175.482 174.962 0.520 RESID 43 (K): CA 55.379 55.379 55.286 0.093 RESID 43 (K): H 8.783 8.783 8.518 0.265 RESID 44 (V): N 122.139 122.139 120.092 2.047 RESID 44 (V): C 173.472 173.472 174.218 -0.746 RESID 44 (V): CA 59.072 59.072 59.121 -0.049 RESID 44 (V): H 9.287 9.287 8.485 0.802 RESID 45 (E): N 118.524 118.524 121.688 -3.164 RESID 45 (E): C 174.827 174.827 175.458 -0.631 RESID 45 (E): CA 54.174 54.174 54.664 -0.490 RESID 45 (E): H 8.566 8.566 8.346 0.220 RESID 46 (V): N 124.904 124.904 122.557 2.347 RESID 46 (V): C 174.608 174.608 175.129 -0.521 RESID 46 (V): CA 60.651 60.651 61.427 -0.776 RESID 46 (V): H 8.774 8.774 7.876 0.898 RESID 47 (N): N 126.530 126.530 125.256 1.274 RESID 47 (N): C 174.259 174.259 174.813 -0.554 RESID 47 (N): CA 55.245 55.245 54.056 1.189 RESID 47 (N): H 9.356 9.356 9.049 0.307 RESID 48 (D): N 112.420 112.420 114.298 -1.878 RESID 48 (D): C 174.521 174.521 174.988 -0.467 RESID 48 (D): CA 54.683 54.683 55.808 -1.125 RESID 48 (D): H 8.628 8.628 8.352 0.276 RESID 49 (R): N 120.379 120.379 116.539 3.840 RESID 49 (R): C 174.477 174.477 174.330 0.147 RESID 49 (R): CA 55.298 55.298 54.178 1.120 RESID 49 (R): H 8.069 8.069 7.755 0.314 RESID 50 (Q): N 118.647 118.647 118.375 0.272 RESID 50 (Q): C 175.963 175.963 175.290 0.673 RESID 50 (Q): CA 53.425 53.425 54.556 -1.131 RESID 50 (Q): H 8.432 8.432 8.603 -0.171 RESID 51 (G): N 107.028 107.028 108.681 -1.653 RESID 51 (G): C 170.479 170.479 172.526 -2.047 RESID 51 (G): CA 45.638 45.638 45.598 0.040 RESID 51 (G): H 8.534 8.534 8.405 0.129 RESID 52 (F): N 119.030 119.030 122.645 -3.615 RESID 52 (F): C 175.635 175.635 173.499 2.136 RESID 52 (F): CA 58.724 58.724 57.084 1.640 RESID 52 (F): H 9.098 9.098 8.216 0.882 RESID 53 (V): N 110.897 110.897 127.326 -16.429 RESID 53 (V): CA 58.108 58.108 56.839 1.269 RESID 53 (V): H 8.942 8.942 8.292 0.650 RESID 55 (A): N 129.055 129.055 127.183 1.872 RESID 55 (A): C 178.565 178.565 178.794 -0.229 RESID 55 (A): CA 54.629 54.629 54.165 0.464 RESID 55 (A): H 7.355 7.355 8.122 -0.767 RESID 56 (A): N 113.282 113.282 119.377 -6.095 RESID 56 (A): C 178.214 178.214 177.854 0.360 RESID 56 (A): CA 52.943 52.943 53.887 -0.944 RESID 56 (A): H 7.750 7.750 7.966 -0.216 RESID 57 (Y): N 116.083 116.083 115.825 0.258 RESID 57 (Y): C 174.565 174.565 175.818 -1.253 RESID 57 (Y): CA 56.422 56.422 59.188 -2.766 RESID 57 (Y): H 7.611 7.611 7.576 0.035 RESID 58 (V): N 110.965 110.965 112.743 -1.778 RESID 58 (V): C 173.647 173.647 173.801 -0.154 RESID 58 (V): CA 58.242 58.242 60.381 -2.139 RESID 58 (V): H 7.301 7.301 7.703 -0.402 RESID 59 (K): N 118.586 118.586 122.668 -4.082 RESID 59 (K): C 176.160 176.160 175.248 0.912 RESID 59 (K): CA 54.041 54.041 54.555 -0.514 RESID 59 (K): H 8.515 8.515 8.367 0.148 RESID 60 (K): N 125.734 125.734 122.094 3.640 RESID 60 (K): C 176.793 176.793 176.499 0.294 RESID 60 (K): CA 58.617 58.617 55.203 3.414 RESID 60 (K): H 9.135 9.135 8.537 0.598 RESID 61 (L): N 125.061 125.061 121.432 3.629 RESID 61 (L): C 174.106 174.106 175.576 -1.470 RESID 61 (L): CA 54.977 54.977 55.562 -0.584 RESID 61 (L): H 8.384 8.384 8.790 -0.406 N HA C CA CB H RESID 3 (E): 2.670 ----- 1.575 -0.370 ----- 0.152 RESID 4 (T): -4.331 ----- 0.973 1.361 ----- -0.383 RESID 5 (G): 0.202 ----- 0.841 -0.424 ----- 0.779 RESID 6 (K): -4.801 ----- -0.308 -1.264 ----- -0.330 RESID 7 (E): 4.065 ----- -0.228 -2.511 ----- -0.010 RESID 8 (L): 6.455 ----- 3.290 -0.620 ----- 1.079 RESID 9 (V): -7.582 ----- ----- -2.160 ----- 0.611 RESID 10 (L): -4.671 ----- 0.811 -0.280 ----- 0.556 RESID 11 (A): 2.819 ----- 0.629 0.858 ----- 1.025 RESID 12 (L): 1.600 ----- -1.665 -1.338 ----- 0.275 RESID 13 (Y): -6.107 ----- -0.369 -2.513 ----- -0.818 RESID 14 (D): -0.789 ----- 2.074 -0.893 ----- 0.341 RESID 15 (Y): -2.986 ----- -0.594 1.449 ----- 0.500 RESID 16 (Q): 4.029 ----- 1.272 -0.300 ----- -0.214 RESID 17 (E): 2.161 ----- 0.422 -1.646 ----- -0.791 RESID 18 (K): 2.423 ----- 1.978 -1.668 ----- 0.269 RESID 19 (S): 3.541 ----- ----- 0.402 ----- 0.140 RESID 21 (R): -4.344 ----- 1.373 0.985 ----- -0.436 RESID 22 (E): 4.263 ----- 0.561 -2.181 ----- -0.114 RESID 23 (V): -0.397 ----- -1.162 -0.554 ----- -0.785 RESID 24 (T): 2.537 ----- 1.504 0.517 ----- -1.074 RESID 25 (M): -4.439 ----- -0.096 0.405 ----- 1.302 RESID 26 (K): 3.130 ----- -0.961 -0.723 ----- 0.235 RESID 27 (K): -3.956 ----- 0.005 0.259 ----- 0.027 RESID 28 (G): 0.438 ----- -0.285 -0.212 ----- 0.284 RESID 29 (D): -0.285 ----- -1.222 1.994 ----- 0.399 RESID 30 (I): 3.043 ----- 1.625 0.319 ----- -0.009 RESID 31 (L): -0.911 ----- 0.028 0.100 ----- 0.854 RESID 32 (T): 1.263 ----- -0.064 1.914 ----- 0.033 RESID 33 (L): 6.771 ----- -0.717 0.725 ----- 1.199 RESID 34 (L): 1.048 ----- 0.944 -1.481 ----- 0.395 RESID 35 (N): 0.881 ----- 1.623 1.266 ----- -0.544 RESID 36 (S): 5.707 ----- -0.935 -0.466 ----- 0.415 RESID 37 (T): -2.981 ----- -0.591 0.992 ----- -0.309 RESID 38 (N): 3.222 ----- -0.683 0.183 ----- 0.056 RESID 39 (K): 1.433 ----- -0.412 -0.615 ----- -0.159 RESID 40 (D): -3.013 ----- 1.847 0.627 ----- -0.001 RESID 41 (W): 3.920 ----- -0.318 -0.660 ----- 0.459 RESID 42 (W): 1.982 ----- -0.806 -0.957 ----- 0.881 RESID 43 (K): 3.339 ----- 0.520 0.093 ----- 0.265 RESID 44 (V): 2.047 ----- -0.746 -0.049 ----- 0.802 RESID 45 (E): -3.164 ----- -0.631 -0.490 ----- 0.220 RESID 46 (V): 2.347 ----- -0.521 -0.776 ----- 0.898 RESID 47 (N): 1.274 ----- -0.554 1.189 ----- 0.307 RESID 48 (D): -1.878 ----- -0.467 -1.125 ----- 0.276 RESID 49 (R): 3.840 ----- 0.147 1.120 ----- 0.314 RESID 50 (Q): 0.272 ----- 0.673 -1.131 ----- -0.171 RESID 51 (G): -1.653 ----- -2.047 0.040 ----- 0.129 RESID 52 (F): -3.615 ----- 2.136 1.640 ----- 0.882 RESID 53 (V): -16.429 ----- ----- 1.269 ----- 0.650 RESID 55 (A): 1.872 ----- -0.229 0.464 ----- -0.767 RESID 56 (A): -6.095 ----- 0.360 -0.944 ----- -0.216 RESID 57 (Y): 0.258 ----- -1.253 -2.766 ----- 0.035 RESID 58 (V): -1.778 ----- -0.154 -2.139 ----- -0.402 RESID 59 (K): -4.082 ----- 0.912 -0.514 ----- 0.148 RESID 60 (K): 3.640 ----- 0.294 3.414 ----- 0.598 RESID 61 (L): 3.629 ----- -1.470 -0.584 ----- -0.406 DATA CS_STAT_INFO N RMS: 4.020 ppm Count: 58 Average Difference: -0.035 +/- 4.055 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.102 ppm Count: 55 Average Difference: -0.172 +/- 1.099 ppm DATA CS_STAT_INFO CA RMS: 1.254 ppm Count: 58 Average Difference: 0.189 +/- 1.251 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 58 Average Difference: -0.173 +/- 0.534 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.220 123.220 122.934 0.286 RESID 2 (D): C 175.703 175.703 176.326 -0.623 RESID 2 (D): CA 54.041 54.041 54.990 -0.949 RESID 2 (D): H 8.738 8.738 8.691 0.047 RESID 3 (E): N 121.895 121.895 117.953 3.942 RESID 3 (E): C 176.480 176.480 175.195 1.285 RESID 3 (E): CA 56.128 56.128 57.049 -0.921 RESID 3 (E): H 8.570 8.570 8.613 -0.043 RESID 4 (T): N 114.607 114.607 109.893 4.714 RESID 4 (T): C 175.417 175.417 173.899 1.518 RESID 4 (T): CA 62.685 62.685 60.411 2.274 RESID 4 (T): H 8.176 8.176 8.096 0.080 RESID 5 (G): N 111.430 111.430 108.625 2.805 RESID 5 (G): C 173.777 173.777 172.723 1.054 RESID 5 (G): CA 45.560 45.560 45.435 0.125 RESID 5 (G): H 8.344 8.344 8.030 0.314 RESID 6 (K): N 119.850 119.850 122.694 -2.844 RESID 6 (K): C 176.049 176.049 174.897 1.152 RESID 6 (K): CA 55.914 55.914 55.696 0.218 RESID 6 (K): H 7.903 7.903 7.843 0.060 RESID 7 (E): N 123.025 123.025 123.087 -0.062 RESID 7 (E): C 174.172 174.172 174.117 0.055 RESID 7 (E): CA 55.459 55.459 57.338 -1.879 RESID 7 (E): H 8.562 8.562 8.502 0.060 RESID 8 (L): N 123.147 123.147 118.551 4.596 RESID 8 (L): C 177.495 177.495 175.484 2.011 RESID 8 (L): CA 53.425 53.425 53.316 0.109 RESID 8 (L): H 8.292 8.292 7.613 0.679 RESID 9 (V): N 111.799 111.799 116.775 -4.976 RESID 9 (V): CA 57.894 57.894 60.095 -2.201 RESID 9 (V): H 9.051 9.051 8.277 0.774 RESID 10 (L): N 123.127 123.127 125.624 -2.497 RESID 10 (L): C 176.729 176.729 176.548 0.181 RESID 10 (L): CA 52.489 52.489 52.869 -0.380 RESID 10 (L): H 8.864 8.864 7.888 0.976 RESID 11 (A): N 126.907 126.907 125.611 1.296 RESID 11 (A): C 178.406 178.406 177.193 1.213 RESID 11 (A): CA 52.515 52.515 52.063 0.452 RESID 11 (A): H 8.988 8.988 8.694 0.294 RESID 12 (L): N 127.694 127.694 124.911 2.783 RESID 12 (L): C 175.046 175.046 175.385 -0.339 RESID 12 (L): CA 55.727 55.727 55.795 -0.068 RESID 12 (L): H 9.136 9.136 8.781 0.355 RESID 13 (Y): N 111.415 111.415 114.286 -2.871 RESID 13 (Y): C 173.844 173.844 174.365 -0.521 RESID 13 (Y): CA 54.656 54.656 56.142 -1.486 RESID 13 (Y): H 6.979 6.979 7.467 -0.488 RESID 14 (D): N 117.591 117.591 122.331 -4.740 RESID 14 (D): C 176.140 176.140 176.108 0.032 RESID 14 (D): CA 54.522 54.522 54.805 -0.283 RESID 14 (D): H 8.260 8.260 8.384 -0.124 RESID 15 (Y): N 119.917 119.917 114.996 4.921 RESID 15 (Y): C 172.859 172.859 175.055 -2.196 RESID 15 (Y): CA 59.661 59.661 59.626 0.035 RESID 15 (Y): H 8.580 8.580 8.626 -0.046 RESID 16 (Q): N 127.024 127.024 119.206 7.818 RESID 16 (Q): C 176.377 176.377 175.172 1.205 RESID 16 (Q): CA 53.666 53.666 55.525 -1.859 RESID 16 (Q): H 7.450 7.450 8.396 -0.946 RESID 17 (E): N 122.837 122.837 123.052 -0.215 RESID 17 (E): C 176.140 176.140 177.098 -0.958 RESID 17 (E): CA 56.075 56.075 58.755 -2.680 RESID 17 (E): H 7.899 7.899 8.948 -1.049 RESID 18 (K): N 120.622 120.622 115.050 5.572 RESID 18 (K): C 176.267 176.267 175.841 0.426 RESID 18 (K): CA 55.245 55.245 56.300 -1.055 RESID 18 (K): H 8.649 8.649 7.680 0.969 RESID 19 (S): N 115.184 115.184 117.365 -2.181 RESID 19 (S): CA 56.824 56.824 56.399 0.425 RESID 19 (S): H 7.552 7.552 8.190 -0.638 RESID 21 (R): N 113.440 113.440 118.242 -4.802 RESID 21 (R): C 176.638 176.638 177.159 -0.521 RESID 21 (R): CA 56.208 56.208 56.520 -0.312 RESID 21 (R): H 7.596 7.596 8.111 -0.515 RESID 22 (E): N 121.392 121.392 116.490 4.902 RESID 22 (E): C 174.500 174.500 175.791 -1.291 RESID 22 (E): CA 55.352 55.352 56.947 -1.595 RESID 22 (E): H 7.746 7.746 7.732 0.014 RESID 23 (V): N 114.115 114.115 118.371 -4.256 RESID 23 (V): C 172.337 172.337 174.619 -2.282 RESID 23 (V): CA 59.875 59.875 60.756 -0.881 RESID 23 (V): H 7.318 7.318 8.211 -0.893 RESID 24 (T): N 118.996 118.996 121.504 -2.508 RESID 24 (T): C 174.451 174.451 174.115 0.336 RESID 24 (T): CA 61.641 61.641 61.994 -0.353 RESID 24 (T): H 7.324 7.324 8.324 -1.000 RESID 25 (M): N 121.901 121.901 126.867 -4.966 RESID 25 (M): C 173.931 173.931 174.698 -0.767 RESID 25 (M): CA 54.389 54.389 54.087 0.302 RESID 25 (M): H 9.432 9.432 8.390 1.042 RESID 26 (K): N 124.169 124.169 121.432 2.737 RESID 26 (K): C 175.002 175.002 176.610 -1.608 RESID 26 (K): CA 53.666 53.666 55.630 -1.964 RESID 26 (K): H 8.634 8.634 8.684 -0.050 RESID 27 (K): N 122.603 122.603 124.880 -2.277 RESID 27 (K): C 177.318 177.318 177.517 -0.199 RESID 27 (K): CA 58.644 58.644 58.596 0.048 RESID 27 (K): H 8.919 8.919 8.872 0.047 RESID 28 (G): N 115.585 115.585 113.811 1.774 RESID 28 (G): C 174.193 174.193 174.471 -0.278 RESID 28 (G): CA 44.888 44.888 44.965 -0.077 RESID 28 (G): H 8.732 8.732 8.266 0.466 RESID 29 (D): N 121.770 121.770 121.832 -0.062 RESID 29 (D): C 174.281 174.281 175.400 -1.119 RESID 29 (D): CA 55.486 55.486 54.083 1.403 RESID 29 (D): H 8.388 8.388 7.966 0.422 RESID 30 (I): N 120.469 120.469 116.655 3.814 RESID 30 (I): C 176.356 176.356 174.415 1.941 RESID 30 (I): CA 60.249 60.249 59.217 1.032 RESID 30 (I): H 8.033 8.033 8.062 -0.029 RESID 31 (L): N 127.129 127.129 124.682 2.447 RESID 31 (L): C 175.745 175.745 176.063 -0.318 RESID 31 (L): CA 53.907 53.907 53.267 0.640 RESID 31 (L): H 9.223 9.223 8.965 0.258 RESID 32 (T): N 117.055 117.055 119.087 -2.032 RESID 32 (T): C 173.844 173.844 173.863 -0.019 RESID 32 (T): CA 63.247 63.247 61.994 1.253 RESID 32 (T): H 8.360 8.360 8.345 0.015 RESID 33 (L): N 128.815 128.815 122.421 6.394 RESID 33 (L): C 174.718 174.718 175.778 -1.060 RESID 33 (L): CA 54.870 54.870 54.743 0.127 RESID 33 (L): H 8.937 8.937 8.457 0.480 RESID 34 (L): N 126.230 126.230 122.015 4.215 RESID 34 (L): C 177.689 177.689 177.086 0.603 RESID 34 (L): CA 55.218 55.218 54.824 0.394 RESID 34 (L): H 8.929 8.929 8.437 0.492 RESID 35 (N): N 113.879 113.879 117.792 -3.913 RESID 35 (N): C 174.565 174.565 174.295 0.270 RESID 35 (N): CA 54.576 54.576 52.913 1.663 RESID 35 (N): H 7.489 7.489 7.605 -0.116 RESID 36 (S): N 123.684 123.684 115.691 7.993 RESID 36 (S): C 173.503 173.503 174.609 -1.106 RESID 36 (S): CA 56.904 56.904 58.141 -1.237 RESID 36 (S): H 9.086 9.086 8.532 0.554 RESID 37 (T): N 115.012 115.012 120.371 -5.359 RESID 37 (T): C 175.417 175.417 173.834 1.583 RESID 37 (T): CA 65.521 65.521 63.765 1.756 RESID 37 (T): H 8.071 8.071 8.062 0.009 RESID 38 (N): N 122.517 122.517 121.374 1.143 RESID 38 (N): C 174.696 174.696 176.161 -1.465 RESID 38 (N): CA 53.479 53.479 53.736 -0.257 RESID 38 (N): H 8.595 8.595 8.708 -0.113 RESID 39 (K): N 120.851 120.851 120.741 0.110 RESID 39 (K): C 176.444 176.444 176.946 -0.502 RESID 39 (K): CA 58.403 58.403 58.692 -0.289 RESID 39 (K): H 8.416 8.416 8.722 -0.306 RESID 40 (D): N 114.427 114.427 116.823 -2.396 RESID 40 (D): C 176.960 176.960 174.834 2.126 RESID 40 (D): CA 55.352 55.352 54.791 0.561 RESID 40 (D): H 8.085 8.085 7.969 0.116 RESID 41 (W): N 122.708 122.708 118.704 4.004 RESID 41 (W): C 174.303 174.303 174.458 -0.155 RESID 41 (W): CA 56.208 56.208 56.712 -0.504 RESID 41 (W): H 8.096 8.096 7.560 0.536 RESID 42 (W): N 124.707 124.707 123.581 1.126 RESID 42 (W): C 174.303 174.303 174.289 0.014 RESID 42 (W): CA 53.987 53.987 54.723 -0.736 RESID 42 (W): H 9.245 9.245 7.613 1.632 RESID 43 (K): N 124.005 124.005 121.047 2.958 RESID 43 (K): C 175.482 175.482 175.473 0.009 RESID 43 (K): CA 55.379 55.379 55.249 0.130 RESID 43 (K): H 8.783 8.783 8.584 0.199 RESID 44 (V): N 122.139 122.139 119.288 2.851 RESID 44 (V): C 173.472 173.472 174.380 -0.908 RESID 44 (V): CA 59.072 59.072 60.047 -0.975 RESID 44 (V): H 9.287 9.287 8.431 0.856 RESID 45 (E): N 118.524 118.524 120.719 -2.195 RESID 45 (E): C 174.827 174.827 175.531 -0.704 RESID 45 (E): CA 54.174 54.174 54.678 -0.504 RESID 45 (E): H 8.566 8.566 8.056 0.510 RESID 46 (V): N 124.904 124.904 124.924 -0.020 RESID 46 (V): C 174.608 174.608 175.276 -0.668 RESID 46 (V): CA 60.651 60.651 61.087 -0.436 RESID 46 (V): H 8.774 8.774 7.905 0.869 RESID 47 (N): N 126.530 126.530 126.497 0.033 RESID 47 (N): C 174.259 174.259 175.004 -0.745 RESID 47 (N): CA 55.245 55.245 55.901 -0.656 RESID 47 (N): H 9.356 9.356 9.202 0.154 RESID 48 (D): N 112.420 112.420 120.296 -7.876 RESID 48 (D): C 174.521 174.521 174.689 -0.168 RESID 48 (D): CA 54.683 54.683 54.740 -0.057 RESID 48 (D): H 8.628 8.628 8.378 0.250 RESID 49 (R): N 120.379 120.379 119.473 0.906 RESID 49 (R): C 174.477 174.477 174.343 0.134 RESID 49 (R): CA 55.298 55.298 55.162 0.136 RESID 49 (R): H 8.069 8.069 7.957 0.112 RESID 50 (Q): N 118.647 118.647 118.055 0.592 RESID 50 (Q): C 175.963 175.963 174.340 1.623 RESID 50 (Q): CA 53.425 53.425 55.023 -1.598 RESID 50 (Q): H 8.432 8.432 8.359 0.073 RESID 51 (G): N 107.028 107.028 109.769 -2.741 RESID 51 (G): C 170.479 170.479 171.952 -1.473 RESID 51 (G): CA 45.638 45.638 45.758 -0.120 RESID 51 (G): H 8.534 8.534 8.738 -0.204 RESID 52 (F): N 119.030 119.030 117.573 1.457 RESID 52 (F): C 175.635 175.635 173.752 1.883 RESID 52 (F): CA 58.724 58.724 56.809 1.915 RESID 52 (F): H 9.098 9.098 7.363 1.735 RESID 53 (V): N 110.897 110.897 123.508 -12.611 RESID 53 (V): CA 58.108 58.108 58.868 -0.760 RESID 53 (V): H 8.942 8.942 8.723 0.219 RESID 55 (A): N 129.055 129.055 127.725 1.330 RESID 55 (A): C 178.565 178.565 178.912 -0.347 RESID 55 (A): CA 54.629 54.629 54.648 -0.019 RESID 55 (A): H 7.355 7.355 8.631 -1.276 RESID 56 (A): N 113.282 113.282 118.962 -5.680 RESID 56 (A): C 178.214 178.214 177.937 0.277 RESID 56 (A): CA 52.943 52.943 53.982 -1.039 RESID 56 (A): H 7.750 7.750 8.132 -0.382 RESID 57 (Y): N 116.083 116.083 118.339 -2.256 RESID 57 (Y): C 174.565 174.565 174.099 0.466 RESID 57 (Y): CA 56.422 56.422 57.490 -1.068 RESID 57 (Y): H 7.611 7.611 7.998 -0.387 RESID 58 (V): N 110.965 110.965 112.810 -1.845 RESID 58 (V): C 173.647 173.647 174.271 -0.624 RESID 58 (V): CA 58.242 58.242 58.663 -0.421 RESID 58 (V): H 7.301 7.301 7.498 -0.197 RESID 59 (K): N 118.586 118.586 120.865 -2.279 RESID 59 (K): C 176.160 176.160 175.848 0.312 RESID 59 (K): CA 54.041 54.041 54.862 -0.821 RESID 59 (K): H 8.515 8.515 8.097 0.418 RESID 60 (K): N 125.734 125.734 122.142 3.592 RESID 60 (K): C 176.793 176.793 176.534 0.259 RESID 60 (K): CA 58.617 58.617 55.395 3.222 RESID 60 (K): H 9.135 9.135 8.499 0.636 RESID 61 (L): N 125.061 125.061 124.847 0.214 RESID 61 (L): C 174.106 174.106 175.702 -1.596 RESID 61 (L): CA 54.977 54.977 55.484 -0.507 RESID 61 (L): H 8.384 8.384 8.839 -0.455 N HA C CA CB H RESID 3 (E): 3.942 ----- 1.285 -0.921 ----- -0.043 RESID 4 (T): 4.714 ----- 1.518 2.274 ----- 0.080 RESID 5 (G): 2.805 ----- 1.054 0.125 ----- 0.314 RESID 6 (K): -2.844 ----- 1.152 0.218 ----- 0.060 RESID 7 (E): -0.062 ----- 0.055 -1.879 ----- 0.060 RESID 8 (L): 4.596 ----- 2.011 0.109 ----- 0.679 RESID 9 (V): -4.976 ----- ----- -2.201 ----- 0.774 RESID 10 (L): -2.497 ----- 0.181 -0.380 ----- 0.976 RESID 11 (A): 1.296 ----- 1.213 0.452 ----- 0.294 RESID 12 (L): 2.783 ----- -0.339 -0.068 ----- 0.355 RESID 13 (Y): -2.871 ----- -0.521 -1.486 ----- -0.488 RESID 14 (D): -4.740 ----- 0.032 -0.283 ----- -0.124 RESID 15 (Y): 4.921 ----- -2.196 0.035 ----- -0.046 RESID 16 (Q): 7.818 ----- 1.205 -1.859 ----- -0.946 RESID 17 (E): -0.215 ----- -0.958 -2.680 ----- -1.049 RESID 18 (K): 5.572 ----- 0.426 -1.055 ----- 0.969 RESID 19 (S): -2.181 ----- ----- 0.425 ----- -0.638 RESID 21 (R): -4.802 ----- -0.521 -0.312 ----- -0.515 RESID 22 (E): 4.902 ----- -1.291 -1.595 ----- 0.014 RESID 23 (V): -4.256 ----- -2.282 -0.881 ----- -0.893 RESID 24 (T): -2.508 ----- 0.336 -0.353 ----- -1.000 RESID 25 (M): -4.966 ----- -0.767 0.302 ----- 1.042 RESID 26 (K): 2.737 ----- -1.608 -1.964 ----- -0.050 RESID 27 (K): -2.277 ----- -0.199 0.048 ----- 0.047 RESID 28 (G): 1.774 ----- -0.278 -0.077 ----- 0.466 RESID 29 (D): -0.062 ----- -1.119 1.403 ----- 0.422 RESID 30 (I): 3.814 ----- 1.941 1.032 ----- -0.029 RESID 31 (L): 2.447 ----- -0.318 0.640 ----- 0.258 RESID 32 (T): -2.032 ----- -0.019 1.253 ----- 0.015 RESID 33 (L): 6.394 ----- -1.060 0.127 ----- 0.480 RESID 34 (L): 4.215 ----- 0.603 0.394 ----- 0.492 RESID 35 (N): -3.913 ----- 0.270 1.663 ----- -0.116 RESID 36 (S): 7.993 ----- -1.106 -1.237 ----- 0.554 RESID 37 (T): -5.359 ----- 1.583 1.756 ----- 0.009 RESID 38 (N): 1.143 ----- -1.465 -0.257 ----- -0.113 RESID 39 (K): 0.110 ----- -0.502 -0.289 ----- -0.306 RESID 40 (D): -2.396 ----- 2.126 0.561 ----- 0.116 RESID 41 (W): 4.004 ----- -0.155 -0.504 ----- 0.536 RESID 42 (W): 1.126 ----- 0.014 -0.736 ----- 1.632 RESID 43 (K): 2.958 ----- 0.009 0.130 ----- 0.199 RESID 44 (V): 2.851 ----- -0.908 -0.975 ----- 0.856 RESID 45 (E): -2.195 ----- -0.704 -0.504 ----- 0.510 RESID 46 (V): -0.020 ----- -0.668 -0.436 ----- 0.869 RESID 47 (N): 0.033 ----- -0.745 -0.656 ----- 0.154 RESID 48 (D): -7.876 ----- -0.168 -0.057 ----- 0.250 RESID 49 (R): 0.906 ----- 0.134 0.136 ----- 0.112 RESID 50 (Q): 0.592 ----- 1.623 -1.598 ----- 0.073 RESID 51 (G): -2.741 ----- -1.473 -0.120 ----- -0.204 RESID 52 (F): 1.457 ----- 1.883 1.915 ----- 1.735 RESID 53 (V): -12.611 ----- ----- -0.760 ----- 0.219 RESID 55 (A): 1.330 ----- -0.347 -0.019 ----- -1.276 RESID 56 (A): -5.680 ----- 0.277 -1.039 ----- -0.382 RESID 57 (Y): -2.256 ----- 0.466 -1.068 ----- -0.387 RESID 58 (V): -1.845 ----- -0.624 -0.421 ----- -0.197 RESID 59 (K): -2.279 ----- 0.312 -0.821 ----- 0.418 RESID 60 (K): 3.592 ----- 0.259 3.222 ----- 0.636 RESID 61 (L): 0.214 ----- -1.596 -0.507 ----- -0.455 DATA CS_STAT_INFO N RMS: 3.959 ppm Count: 58 Average Difference: -0.049 +/- 3.993 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.064 ppm Count: 55 Average Difference: 0.047 +/- 1.072 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 58 Average Difference: 0.219 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 58 Average Difference: -0.129 +/- 0.595 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.220 123.220 121.571 1.649 RESID 2 (D): C 175.703 175.703 174.478 1.225 RESID 2 (D): CA 54.041 54.041 54.016 0.025 RESID 2 (D): H 8.738 8.738 8.623 0.115 RESID 3 (E): N 121.895 121.895 119.567 2.328 RESID 3 (E): C 176.480 176.480 175.300 1.180 RESID 3 (E): CA 56.128 56.128 55.707 0.421 RESID 3 (E): H 8.570 8.570 8.551 0.019 RESID 4 (T): N 114.607 114.607 114.033 0.574 RESID 4 (T): C 175.417 175.417 173.580 1.837 RESID 4 (T): CA 62.685 62.685 61.561 1.124 RESID 4 (T): H 8.176 8.176 8.471 -0.295 RESID 5 (G): N 111.430 111.430 111.568 -0.138 RESID 5 (G): C 173.777 173.777 172.885 0.892 RESID 5 (G): CA 45.560 45.560 46.127 -0.567 RESID 5 (G): H 8.344 8.344 8.114 0.230 RESID 6 (K): N 119.850 119.850 124.281 -4.431 RESID 6 (K): C 176.049 176.049 176.878 -0.829 RESID 6 (K): CA 55.914 55.914 56.700 -0.785 RESID 6 (K): H 7.903 7.903 8.320 -0.417 RESID 7 (E): N 123.025 123.025 120.654 2.371 RESID 7 (E): C 174.172 174.172 174.457 -0.285 RESID 7 (E): CA 55.459 55.459 57.747 -2.288 RESID 7 (E): H 8.562 8.562 8.817 -0.255 RESID 8 (L): N 123.147 123.147 117.336 5.811 RESID 8 (L): C 177.495 177.495 174.720 2.775 RESID 8 (L): CA 53.425 53.425 53.200 0.225 RESID 8 (L): H 8.292 8.292 7.329 0.963 RESID 9 (V): N 111.799 111.799 116.700 -4.901 RESID 9 (V): CA 57.894 57.894 59.463 -1.569 RESID 9 (V): H 9.051 9.051 8.065 0.986 RESID 10 (L): N 123.127 123.127 125.932 -2.805 RESID 10 (L): C 176.729 176.729 175.697 1.032 RESID 10 (L): CA 52.489 52.489 52.976 -0.487 RESID 10 (L): H 8.864 8.864 8.697 0.167 RESID 11 (A): N 126.907 126.907 129.549 -2.642 RESID 11 (A): C 178.406 178.406 176.746 1.660 RESID 11 (A): CA 52.515 52.515 51.716 0.799 RESID 11 (A): H 8.988 8.988 8.279 0.709 RESID 12 (L): N 127.694 127.694 124.608 3.086 RESID 12 (L): C 175.046 175.046 176.295 -1.249 RESID 12 (L): CA 55.727 55.727 55.589 0.139 RESID 12 (L): H 9.136 9.136 8.792 0.344 RESID 13 (Y): N 111.415 111.415 117.178 -5.763 RESID 13 (Y): C 173.844 173.844 174.619 -0.775 RESID 13 (Y): CA 54.656 54.656 57.387 -2.731 RESID 13 (Y): H 6.979 6.979 7.995 -1.016 RESID 14 (D): N 117.591 117.591 122.121 -4.530 RESID 14 (D): C 176.140 176.140 175.783 0.357 RESID 14 (D): CA 54.522 54.522 56.650 -2.128 RESID 14 (D): H 8.260 8.260 8.297 -0.037 RESID 15 (Y): N 119.917 119.917 115.033 4.884 RESID 15 (Y): C 172.859 172.859 175.584 -2.725 RESID 15 (Y): CA 59.661 59.661 59.506 0.155 RESID 15 (Y): H 8.580 8.580 8.282 0.298 RESID 16 (Q): N 127.024 127.024 120.813 6.211 RESID 16 (Q): C 176.377 176.377 174.712 1.665 RESID 16 (Q): CA 53.666 53.666 55.829 -2.163 RESID 16 (Q): H 7.450 7.450 8.790 -1.340 RESID 17 (E): N 122.837 122.837 125.168 -2.331 RESID 17 (E): C 176.140 176.140 176.625 -0.485 RESID 17 (E): CA 56.075 56.075 57.839 -1.764 RESID 17 (E): H 7.899 7.899 9.214 -1.315 RESID 18 (K): N 120.622 120.622 119.684 0.938 RESID 18 (K): C 176.267 176.267 174.444 1.823 RESID 18 (K): CA 55.245 55.245 56.251 -1.006 RESID 18 (K): H 8.649 8.649 8.155 0.494 RESID 19 (S): N 115.184 115.184 115.891 -0.707 RESID 19 (S): CA 56.824 56.824 56.851 -0.027 RESID 19 (S): H 7.552 7.552 7.934 -0.382 RESID 21 (R): N 113.440 113.440 118.973 -5.533 RESID 21 (R): C 176.638 176.638 176.367 0.271 RESID 21 (R): CA 56.208 56.208 56.127 0.081 RESID 21 (R): H 7.596 7.596 8.146 -0.550 RESID 22 (E): N 121.392 121.392 118.928 2.464 RESID 22 (E): C 174.500 174.500 175.390 -0.890 RESID 22 (E): CA 55.352 55.352 56.597 -1.245 RESID 22 (E): H 7.746 7.746 7.846 -0.100 RESID 23 (V): N 114.115 114.115 118.856 -4.741 RESID 23 (V): C 172.337 172.337 175.309 -2.972 RESID 23 (V): CA 59.875 59.875 60.810 -0.935 RESID 23 (V): H 7.318 7.318 8.153 -0.835 RESID 24 (T): N 118.996 118.996 119.410 -0.414 RESID 24 (T): C 174.451 174.451 173.526 0.925 RESID 24 (T): CA 61.641 61.641 60.865 0.776 RESID 24 (T): H 7.324 7.324 8.287 -0.963 RESID 25 (M): N 121.901 121.901 124.410 -2.509 RESID 25 (M): C 173.931 173.931 174.048 -0.117 RESID 25 (M): CA 54.389 54.389 54.121 0.268 RESID 25 (M): H 9.432 9.432 8.391 1.041 RESID 26 (K): N 124.169 124.169 122.212 1.957 RESID 26 (K): C 175.002 175.002 175.847 -0.845 RESID 26 (K): CA 53.666 53.666 54.955 -1.288 RESID 26 (K): H 8.634 8.634 8.679 -0.045 RESID 27 (K): N 122.603 122.603 124.112 -1.509 RESID 27 (K): C 177.318 177.318 176.939 0.379 RESID 27 (K): CA 58.644 58.644 57.874 0.770 RESID 27 (K): H 8.919 8.919 8.659 0.260 RESID 28 (G): N 115.585 115.585 113.646 1.939 RESID 28 (G): C 174.193 174.193 174.876 -0.683 RESID 28 (G): CA 44.888 44.888 44.644 0.244 RESID 28 (G): H 8.732 8.732 8.613 0.119 RESID 29 (D): N 121.770 121.770 122.738 -0.968 RESID 29 (D): C 174.281 174.281 175.783 -1.502 RESID 29 (D): CA 55.486 55.486 55.039 0.447 RESID 29 (D): H 8.388 8.388 7.708 0.680 RESID 30 (I): N 120.469 120.469 115.995 4.474 RESID 30 (I): C 176.356 176.356 175.214 1.142 RESID 30 (I): CA 60.249 60.249 60.078 0.171 RESID 30 (I): H 8.033 8.033 7.965 0.068 RESID 31 (L): N 127.129 127.129 127.920 -0.791 RESID 31 (L): C 175.745 175.745 176.377 -0.632 RESID 31 (L): CA 53.907 53.907 53.720 0.187 RESID 31 (L): H 9.223 9.223 8.349 0.874 RESID 32 (T): N 117.055 117.055 118.200 -1.145 RESID 32 (T): C 173.844 173.844 174.675 -0.831 RESID 32 (T): CA 63.247 63.247 61.688 1.560 RESID 32 (T): H 8.360 8.360 8.446 -0.086 RESID 33 (L): N 128.815 128.815 124.042 4.773 RESID 33 (L): C 174.718 174.718 175.976 -1.258 RESID 33 (L): CA 54.870 54.870 55.092 -0.222 RESID 33 (L): H 8.937 8.937 8.506 0.431 RESID 34 (L): N 126.230 126.230 125.412 0.818 RESID 34 (L): C 177.689 177.689 177.101 0.588 RESID 34 (L): CA 55.218 55.218 55.450 -0.232 RESID 34 (L): H 8.929 8.929 8.596 0.333 RESID 35 (N): N 113.879 113.879 116.135 -2.256 RESID 35 (N): C 174.565 174.565 173.171 1.394 RESID 35 (N): CA 54.576 54.576 53.658 0.918 RESID 35 (N): H 7.489 7.489 7.781 -0.292 RESID 36 (S): N 123.684 123.684 118.575 5.109 RESID 36 (S): C 173.503 173.503 174.041 -0.538 RESID 36 (S): CA 56.904 56.904 57.914 -1.010 RESID 36 (S): H 9.086 9.086 8.618 0.468 RESID 37 (T): N 115.012 115.012 117.655 -2.643 RESID 37 (T): C 175.417 175.417 173.730 1.687 RESID 37 (T): CA 65.521 65.521 62.848 2.673 RESID 37 (T): H 8.071 8.071 8.513 -0.442 RESID 38 (N): N 122.517 122.517 120.071 2.446 RESID 38 (N): C 174.696 174.696 173.845 0.851 RESID 38 (N): CA 53.479 53.479 53.086 0.393 RESID 38 (N): H 8.595 8.595 7.923 0.672 RESID 39 (K): N 120.851 120.851 120.583 0.268 RESID 39 (K): C 176.444 176.444 176.047 0.397 RESID 39 (K): CA 58.403 58.403 58.012 0.391 RESID 39 (K): H 8.416 8.416 8.366 0.050 RESID 40 (D): N 114.427 114.427 116.597 -2.170 RESID 40 (D): C 176.960 176.960 174.932 2.028 RESID 40 (D): CA 55.352 55.352 53.663 1.688 RESID 40 (D): H 8.085 8.085 7.975 0.110 RESID 41 (W): N 122.708 122.708 119.254 3.454 RESID 41 (W): C 174.303 174.303 173.520 0.783 RESID 41 (W): CA 56.208 56.208 56.295 -0.087 RESID 41 (W): H 8.096 8.096 6.821 1.275 RESID 42 (W): N 124.707 124.707 123.102 1.605 RESID 42 (W): C 174.303 174.303 174.937 -0.634 RESID 42 (W): CA 53.987 53.987 56.553 -2.566 RESID 42 (W): H 9.245 9.245 8.127 1.118 RESID 43 (K): N 124.005 124.005 122.550 1.455 RESID 43 (K): C 175.482 175.482 174.801 0.681 RESID 43 (K): CA 55.379 55.379 55.728 -0.349 RESID 43 (K): H 8.783 8.783 8.709 0.074 RESID 44 (V): N 122.139 122.139 119.691 2.448 RESID 44 (V): C 173.472 173.472 173.444 0.028 RESID 44 (V): CA 59.072 59.072 59.895 -0.823 RESID 44 (V): H 9.287 9.287 8.385 0.902 RESID 45 (E): N 118.524 118.524 121.122 -2.598 RESID 45 (E): C 174.827 174.827 174.432 0.395 RESID 45 (E): CA 54.174 54.174 55.186 -1.012 RESID 45 (E): H 8.566 8.566 8.096 0.470 RESID 46 (V): N 124.904 124.904 124.508 0.396 RESID 46 (V): C 174.608 174.608 175.252 -0.644 RESID 46 (V): CA 60.651 60.651 60.120 0.531 RESID 46 (V): H 8.774 8.774 7.870 0.904 RESID 47 (N): N 126.530 126.530 127.712 -1.182 RESID 47 (N): C 174.259 174.259 174.505 -0.246 RESID 47 (N): CA 55.245 55.245 54.196 1.049 RESID 47 (N): H 9.356 9.356 8.990 0.366 RESID 48 (D): N 112.420 112.420 114.406 -1.986 RESID 48 (D): C 174.521 174.521 174.506 0.015 RESID 48 (D): CA 54.683 54.683 55.029 -0.346 RESID 48 (D): H 8.628 8.628 8.449 0.179 RESID 49 (R): N 120.379 120.379 118.278 2.101 RESID 49 (R): C 174.477 174.477 174.097 0.380 RESID 49 (R): CA 55.298 55.298 54.786 0.512 RESID 49 (R): H 8.069 8.069 7.744 0.325 RESID 50 (Q): N 118.647 118.647 120.515 -1.868 RESID 50 (Q): C 175.963 175.963 175.155 0.808 RESID 50 (Q): CA 53.425 53.425 54.560 -1.135 RESID 50 (Q): H 8.432 8.432 8.535 -0.103 RESID 51 (G): N 107.028 107.028 109.071 -2.043 RESID 51 (G): C 170.479 170.479 172.408 -1.929 RESID 51 (G): CA 45.638 45.638 45.583 0.055 RESID 51 (G): H 8.534 8.534 8.269 0.265 RESID 52 (F): N 119.030 119.030 121.352 -2.322 RESID 52 (F): C 175.635 175.635 175.841 -0.206 RESID 52 (F): CA 58.724 58.724 58.209 0.515 RESID 52 (F): H 9.098 9.098 8.225 0.873 RESID 53 (V): N 110.897 110.897 126.605 -15.708 RESID 53 (V): CA 58.108 58.108 59.042 -0.934 RESID 53 (V): H 8.942 8.942 8.606 0.336 RESID 55 (A): N 129.055 129.055 127.988 1.067 RESID 55 (A): C 178.565 178.565 178.654 -0.089 RESID 55 (A): CA 54.629 54.629 54.733 -0.104 RESID 55 (A): H 7.355 7.355 6.859 0.496 RESID 56 (A): N 113.282 113.282 118.481 -5.199 RESID 56 (A): C 178.214 178.214 177.816 0.398 RESID 56 (A): CA 52.943 52.943 53.965 -1.022 RESID 56 (A): H 7.750 7.750 8.102 -0.352 RESID 57 (Y): N 116.083 116.083 117.034 -0.951 RESID 57 (Y): C 174.565 174.565 173.781 0.784 RESID 57 (Y): CA 56.422 56.422 58.050 -1.628 RESID 57 (Y): H 7.611 7.611 7.412 0.199 RESID 58 (V): N 110.965 110.965 117.548 -6.583 RESID 58 (V): C 173.647 173.647 173.981 -0.334 RESID 58 (V): CA 58.242 58.242 60.318 -2.075 RESID 58 (V): H 7.301 7.301 7.445 -0.144 RESID 59 (K): N 118.586 118.586 126.101 -7.515 RESID 59 (K): C 176.160 176.160 175.211 0.949 RESID 59 (K): CA 54.041 54.041 54.972 -0.931 RESID 59 (K): H 8.515 8.515 8.097 0.418 RESID 60 (K): N 125.734 125.734 123.679 2.055 RESID 60 (K): C 176.793 176.793 176.461 0.332 RESID 60 (K): CA 58.617 58.617 55.354 3.263 RESID 60 (K): H 9.135 9.135 8.674 0.461 RESID 61 (L): N 125.061 125.061 120.860 4.201 RESID 61 (L): C 174.106 174.106 175.085 -0.979 RESID 61 (L): CA 54.977 54.977 56.261 -1.284 RESID 61 (L): H 8.384 8.384 8.941 -0.557 N HA C CA CB H RESID 3 (E): 2.328 ----- 1.180 0.421 ----- 0.019 RESID 4 (T): 0.574 ----- 1.837 1.124 ----- -0.295 RESID 5 (G): -0.138 ----- 0.892 -0.567 ----- 0.230 RESID 6 (K): -4.431 ----- -0.829 -0.785 ----- -0.417 RESID 7 (E): 2.371 ----- -0.285 -2.288 ----- -0.255 RESID 8 (L): 5.811 ----- 2.775 0.225 ----- 0.963 RESID 9 (V): -4.901 ----- ----- -1.569 ----- 0.986 RESID 10 (L): -2.805 ----- 1.032 -0.487 ----- 0.167 RESID 11 (A): -2.642 ----- 1.660 0.799 ----- 0.709 RESID 12 (L): 3.086 ----- -1.249 0.139 ----- 0.344 RESID 13 (Y): -5.763 ----- -0.775 -2.731 ----- -1.016 RESID 14 (D): -4.530 ----- 0.357 -2.128 ----- -0.037 RESID 15 (Y): 4.884 ----- -2.725 0.155 ----- 0.298 RESID 16 (Q): 6.211 ----- 1.665 -2.163 ----- -1.340 RESID 17 (E): -2.331 ----- -0.485 -1.764 ----- -1.315 RESID 18 (K): 0.938 ----- 1.823 -1.006 ----- 0.494 RESID 19 (S): -0.707 ----- ----- -0.027 ----- -0.382 RESID 21 (R): -5.533 ----- 0.271 0.081 ----- -0.550 RESID 22 (E): 2.464 ----- -0.890 -1.245 ----- -0.100 RESID 23 (V): -4.741 ----- -2.972 -0.935 ----- -0.835 RESID 24 (T): -0.414 ----- 0.925 0.776 ----- -0.963 RESID 25 (M): -2.509 ----- -0.117 0.268 ----- 1.041 RESID 26 (K): 1.957 ----- -0.845 -1.288 ----- -0.045 RESID 27 (K): -1.509 ----- 0.379 0.770 ----- 0.260 RESID 28 (G): 1.939 ----- -0.683 0.244 ----- 0.119 RESID 29 (D): -0.968 ----- -1.502 0.447 ----- 0.680 RESID 30 (I): 4.474 ----- 1.142 0.171 ----- 0.068 RESID 31 (L): -0.791 ----- -0.632 0.187 ----- 0.874 RESID 32 (T): -1.145 ----- -0.831 1.560 ----- -0.086 RESID 33 (L): 4.773 ----- -1.258 -0.222 ----- 0.431 RESID 34 (L): 0.818 ----- 0.588 -0.232 ----- 0.333 RESID 35 (N): -2.256 ----- 1.394 0.918 ----- -0.292 RESID 36 (S): 5.109 ----- -0.538 -1.010 ----- 0.468 RESID 37 (T): -2.643 ----- 1.687 2.673 ----- -0.442 RESID 38 (N): 2.446 ----- 0.851 0.393 ----- 0.672 RESID 39 (K): 0.268 ----- 0.397 0.391 ----- 0.050 RESID 40 (D): -2.170 ----- 2.028 1.688 ----- 0.110 RESID 41 (W): 3.454 ----- 0.783 -0.087 ----- 1.275 RESID 42 (W): 1.605 ----- -0.634 -2.566 ----- 1.118 RESID 43 (K): 1.455 ----- 0.681 -0.349 ----- 0.074 RESID 44 (V): 2.448 ----- 0.028 -0.823 ----- 0.902 RESID 45 (E): -2.598 ----- 0.395 -1.012 ----- 0.470 RESID 46 (V): 0.396 ----- -0.644 0.531 ----- 0.904 RESID 47 (N): -1.182 ----- -0.246 1.049 ----- 0.366 RESID 48 (D): -1.986 ----- 0.015 -0.346 ----- 0.179 RESID 49 (R): 2.101 ----- 0.380 0.512 ----- 0.325 RESID 50 (Q): -1.868 ----- 0.808 -1.135 ----- -0.103 RESID 51 (G): -2.043 ----- -1.929 0.055 ----- 0.265 RESID 52 (F): -2.322 ----- -0.206 0.515 ----- 0.873 RESID 53 (V): -15.708 ----- ----- -0.934 ----- 0.336 RESID 55 (A): 1.067 ----- -0.089 -0.104 ----- 0.496 RESID 56 (A): -5.199 ----- 0.398 -1.022 ----- -0.352 RESID 57 (Y): -0.951 ----- 0.784 -1.628 ----- 0.199 RESID 58 (V): -6.583 ----- -0.334 -2.075 ----- -0.144 RESID 59 (K): -7.515 ----- 0.949 -0.931 ----- 0.418 RESID 60 (K): 2.055 ----- 0.332 3.263 ----- 0.461 RESID 61 (L): 4.201 ----- -0.979 -1.284 ----- -0.557 DATA CS_STAT_INFO N RMS: 3.850 ppm Count: 58 Average Difference: 0.517 +/- 3.848 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.156 ppm Count: 55 Average Difference: -0.145 +/- 1.157 ppm DATA CS_STAT_INFO CA RMS: 1.218 ppm Count: 58 Average Difference: 0.265 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 58 Average Difference: -0.148 +/- 0.583 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): N 123.220 123.220 123.464 -0.244 RESID 2 (D): C 175.703 175.703 175.382 0.321 RESID 2 (D): CA 54.041 54.041 55.086 -1.045 RESID 2 (D): H 8.738 8.738 8.367 0.371 RESID 3 (E): N 121.895 121.895 122.273 -0.378 RESID 3 (E): C 176.480 176.480 175.330 1.150 RESID 3 (E): CA 56.128 56.128 56.203 -0.075 RESID 3 (E): H 8.570 8.570 8.570 0.000 RESID 4 (T): N 114.607 114.607 112.901 1.706 RESID 4 (T): C 175.417 175.417 173.042 2.375 RESID 4 (T): CA 62.685 62.685 62.595 0.090 RESID 4 (T): H 8.176 8.176 7.986 0.190 RESID 5 (G): N 111.430 111.430 113.084 -1.654 RESID 5 (G): C 173.777 173.777 172.635 1.142 RESID 5 (G): CA 45.560 45.560 46.285 -0.725 RESID 5 (G): H 8.344 8.344 8.287 0.057 RESID 6 (K): N 119.850 119.850 124.228 -4.378 RESID 6 (K): C 176.049 176.049 176.990 -0.941 RESID 6 (K): CA 55.914 55.914 57.399 -1.485 RESID 6 (K): H 7.903 7.903 8.341 -0.438 RESID 7 (E): N 123.025 123.025 121.299 1.726 RESID 7 (E): C 174.172 174.172 174.720 -0.548 RESID 7 (E): CA 55.459 55.459 57.934 -2.475 RESID 7 (E): H 8.562 8.562 8.800 -0.238 RESID 8 (L): N 123.147 123.147 116.604 6.543 RESID 8 (L): C 177.495 177.495 174.791 2.704 RESID 8 (L): CA 53.425 53.425 53.404 0.021 RESID 8 (L): H 8.292 8.292 7.317 0.975 RESID 9 (V): N 111.799 111.799 114.375 -2.576 RESID 9 (V): CA 57.894 57.894 58.867 -0.973 RESID 9 (V): H 9.051 9.051 8.012 1.039 RESID 10 (L): N 123.127 123.127 120.331 2.796 RESID 10 (L): C 176.729 176.729 174.927 1.802 RESID 10 (L): CA 52.489 52.489 53.529 -1.040 RESID 10 (L): H 8.864 8.864 7.673 1.191 RESID 11 (A): N 126.907 126.907 125.295 1.612 RESID 11 (A): C 178.406 178.406 177.177 1.229 RESID 11 (A): CA 52.515 52.515 51.552 0.963 RESID 11 (A): H 8.988 8.988 8.224 0.764 RESID 12 (L): N 127.694 127.694 125.520 2.174 RESID 12 (L): C 175.046 175.046 176.780 -1.734 RESID 12 (L): CA 55.727 55.727 56.751 -1.024 RESID 12 (L): H 9.136 9.136 8.651 0.485 RESID 13 (Y): N 111.415 111.415 117.175 -5.760 RESID 13 (Y): C 173.844 173.844 173.785 0.059 RESID 13 (Y): CA 54.656 54.656 57.003 -2.347 RESID 13 (Y): H 6.979 6.979 7.637 -0.658 RESID 14 (D): N 117.591 117.591 121.319 -3.728 RESID 14 (D): C 176.140 176.140 175.103 1.037 RESID 14 (D): CA 54.522 54.522 55.277 -0.755 RESID 14 (D): H 8.260 8.260 8.048 0.212 RESID 15 (Y): N 119.917 119.917 125.337 -5.420 RESID 15 (Y): C 172.859 172.859 174.281 -1.422 RESID 15 (Y): CA 59.661 59.661 57.746 1.915 RESID 15 (Y): H 8.580 8.580 8.287 0.293 RESID 16 (Q): N 127.024 127.024 116.603 10.421 RESID 16 (Q): C 176.377 176.377 174.044 2.333 RESID 16 (Q): CA 53.666 53.666 54.057 -0.391 RESID 16 (Q): H 7.450 7.450 7.604 -0.154 RESID 17 (E): N 122.837 122.837 120.670 2.167 RESID 17 (E): C 176.140 176.140 175.877 0.263 RESID 17 (E): CA 56.075 56.075 56.607 -0.532 RESID 17 (E): H 7.899 7.899 8.744 -0.845 RESID 18 (K): N 120.622 120.622 125.751 -5.129 RESID 18 (K): C 176.267 176.267 174.831 1.436 RESID 18 (K): CA 55.245 55.245 55.876 -0.631 RESID 18 (K): H 8.649 8.649 8.935 -0.286 RESID 19 (S): N 115.184 115.184 112.408 2.776 RESID 19 (S): CA 56.824 56.824 56.759 0.065 RESID 19 (S): H 7.552 7.552 7.506 0.046 RESID 21 (R): N 113.440 113.440 117.077 -3.637 RESID 21 (R): C 176.638 176.638 175.704 0.934 RESID 21 (R): CA 56.208 56.208 56.286 -0.078 RESID 21 (R): H 7.596 7.596 8.589 -0.993 RESID 22 (E): N 121.392 121.392 117.058 4.334 RESID 22 (E): C 174.500 174.500 174.841 -0.341 RESID 22 (E): CA 55.352 55.352 55.343 0.009 RESID 22 (E): H 7.746 7.746 7.573 0.173 RESID 23 (V): N 114.115 114.115 118.427 -4.312 RESID 23 (V): C 172.337 172.337 174.525 -2.188 RESID 23 (V): CA 59.875 59.875 59.857 0.018 RESID 23 (V): H 7.318 7.318 8.131 -0.813 RESID 24 (T): N 118.996 118.996 119.929 -0.933 RESID 24 (T): C 174.451 174.451 174.278 0.173 RESID 24 (T): CA 61.641 61.641 61.632 0.009 RESID 24 (T): H 7.324 7.324 8.322 -0.998 RESID 25 (M): N 121.901 121.901 126.101 -4.200 RESID 25 (M): C 173.931 173.931 174.801 -0.870 RESID 25 (M): CA 54.389 54.389 53.979 0.410 RESID 25 (M): H 9.432 9.432 8.419 1.013 RESID 26 (K): N 124.169 124.169 121.451 2.718 RESID 26 (K): C 175.002 175.002 176.422 -1.420 RESID 26 (K): CA 53.666 53.666 55.043 -1.377 RESID 26 (K): H 8.634 8.634 8.640 -0.006 RESID 27 (K): N 122.603 122.603 122.331 0.272 RESID 27 (K): C 177.318 177.318 177.485 -0.167 RESID 27 (K): CA 58.644 58.644 57.674 0.970 RESID 27 (K): H 8.919 8.919 8.579 0.340 RESID 28 (G): N 115.585 115.585 112.716 2.869 RESID 28 (G): C 174.193 174.193 174.649 -0.456 RESID 28 (G): CA 44.888 44.888 44.838 0.050 RESID 28 (G): H 8.732 8.732 8.648 0.084 RESID 29 (D): N 121.770 121.770 122.671 -0.901 RESID 29 (D): C 174.281 174.281 175.224 -0.943 RESID 29 (D): CA 55.486 55.486 55.003 0.483 RESID 29 (D): H 8.388 8.388 7.897 0.491 RESID 30 (I): N 120.469 120.469 123.949 -3.480 RESID 30 (I): C 176.356 176.356 174.907 1.449 RESID 30 (I): CA 60.249 60.249 60.457 -0.208 RESID 30 (I): H 8.033 8.033 8.160 -0.127 RESID 31 (L): N 127.129 127.129 126.350 0.779 RESID 31 (L): C 175.745 175.745 176.068 -0.323 RESID 31 (L): CA 53.907 53.907 53.242 0.665 RESID 31 (L): H 9.223 9.223 8.615 0.608 RESID 32 (T): N 117.055 117.055 118.944 -1.889 RESID 32 (T): C 173.844 173.844 174.031 -0.187 RESID 32 (T): CA 63.247 63.247 62.553 0.694 RESID 32 (T): H 8.360 8.360 8.702 -0.342 RESID 33 (L): N 128.815 128.815 127.792 1.023 RESID 33 (L): C 174.718 174.718 176.554 -1.836 RESID 33 (L): CA 54.870 54.870 54.186 0.684 RESID 33 (L): H 8.937 8.937 8.589 0.348 RESID 34 (L): N 126.230 126.230 126.521 -0.291 RESID 34 (L): C 177.689 177.689 176.247 1.442 RESID 34 (L): CA 55.218 55.218 55.375 -0.157 RESID 34 (L): H 8.929 8.929 8.623 0.306 RESID 35 (N): N 113.879 113.879 116.143 -2.264 RESID 35 (N): C 174.565 174.565 172.878 1.687 RESID 35 (N): CA 54.576 54.576 54.136 0.439 RESID 35 (N): H 7.489 7.489 7.585 -0.096 RESID 36 (S): N 123.684 123.684 118.492 5.192 RESID 36 (S): C 173.503 173.503 173.701 -0.198 RESID 36 (S): CA 56.904 56.904 57.951 -1.047 RESID 36 (S): H 9.086 9.086 8.566 0.520 RESID 37 (T): N 115.012 115.012 118.020 -3.008 RESID 37 (T): C 175.417 175.417 172.992 2.425 RESID 37 (T): CA 65.521 65.521 62.772 2.749 RESID 37 (T): H 8.071 8.071 8.598 -0.527 RESID 38 (N): N 122.517 122.517 119.289 3.228 RESID 38 (N): C 174.696 174.696 174.435 0.261 RESID 38 (N): CA 53.479 53.479 53.041 0.438 RESID 38 (N): H 8.595 8.595 8.078 0.517 RESID 39 (K): N 120.851 120.851 120.699 0.152 RESID 39 (K): C 176.444 176.444 177.237 -0.793 RESID 39 (K): CA 58.403 58.403 58.294 0.109 RESID 39 (K): H 8.416 8.416 8.474 -0.058 RESID 40 (D): N 114.427 114.427 118.366 -3.939 RESID 40 (D): C 176.960 176.960 175.251 1.709 RESID 40 (D): CA 55.352 55.352 55.216 0.136 RESID 40 (D): H 8.085 8.085 8.475 -0.390 RESID 41 (W): N 122.708 122.708 120.298 2.410 RESID 41 (W): C 174.303 174.303 174.542 -0.239 RESID 41 (W): CA 56.208 56.208 55.841 0.367 RESID 41 (W): H 8.096 8.096 7.363 0.733 RESID 42 (W): N 124.707 124.707 124.127 0.580 RESID 42 (W): C 174.303 174.303 175.146 -0.843 RESID 42 (W): CA 53.987 53.987 55.565 -1.578 RESID 42 (W): H 9.245 9.245 7.009 2.236 RESID 43 (K): N 124.005 124.005 123.166 0.839 RESID 43 (K): C 175.482 175.482 174.520 0.962 RESID 43 (K): CA 55.379 55.379 56.041 -0.662 RESID 43 (K): H 8.783 8.783 8.991 -0.208 RESID 44 (V): N 122.139 122.139 122.811 -0.672 RESID 44 (V): C 173.472 173.472 173.137 0.335 RESID 44 (V): CA 59.072 59.072 60.556 -1.484 RESID 44 (V): H 9.287 9.287 8.599 0.688 RESID 45 (E): N 118.524 118.524 125.838 -7.314 RESID 45 (E): C 174.827 174.827 175.367 -0.540 RESID 45 (E): CA 54.174 54.174 54.738 -0.564 RESID 45 (E): H 8.566 8.566 8.147 0.419 RESID 46 (V): N 124.904 124.904 126.981 -2.077 RESID 46 (V): C 174.608 174.608 175.021 -0.413 RESID 46 (V): CA 60.651 60.651 61.462 -0.811 RESID 46 (V): H 8.774 8.774 8.722 0.052 RESID 47 (N): N 126.530 126.530 126.091 0.439 RESID 47 (N): C 174.259 174.259 174.873 -0.614 RESID 47 (N): CA 55.245 55.245 55.787 -0.542 RESID 47 (N): H 9.356 9.356 8.948 0.408 RESID 48 (D): N 112.420 112.420 119.681 -7.261 RESID 48 (D): C 174.521 174.521 174.710 -0.189 RESID 48 (D): CA 54.683 54.683 54.240 0.443 RESID 48 (D): H 8.628 8.628 8.264 0.364 RESID 49 (R): N 120.379 120.379 119.922 0.457 RESID 49 (R): C 174.477 174.477 173.999 0.478 RESID 49 (R): CA 55.298 55.298 55.404 -0.106 RESID 49 (R): H 8.069 8.069 7.748 0.321 RESID 50 (Q): N 118.647 118.647 118.993 -0.346 RESID 50 (Q): C 175.963 175.963 175.073 0.890 RESID 50 (Q): CA 53.425 53.425 54.825 -1.400 RESID 50 (Q): H 8.432 8.432 8.657 -0.225 RESID 51 (G): N 107.028 107.028 108.801 -1.773 RESID 51 (G): C 170.479 170.479 173.946 -3.467 RESID 51 (G): CA 45.638 45.638 44.881 0.757 RESID 51 (G): H 8.534 8.534 8.250 0.284 RESID 52 (F): N 119.030 119.030 112.518 6.512 RESID 52 (F): C 175.635 175.635 174.240 1.395 RESID 52 (F): CA 58.724 58.724 58.597 0.127 RESID 52 (F): H 9.098 9.098 6.729 2.369 RESID 53 (V): N 110.897 110.897 117.615 -6.718 RESID 53 (V): CA 58.108 58.108 59.236 -1.128 RESID 53 (V): H 8.942 8.942 6.823 2.119 RESID 55 (A): N 129.055 129.055 129.344 -0.289 RESID 55 (A): C 178.565 178.565 178.847 -0.282 RESID 55 (A): CA 54.629 54.629 54.935 -0.306 RESID 55 (A): H 7.355 7.355 8.678 -1.323 RESID 56 (A): N 113.282 113.282 119.047 -5.765 RESID 56 (A): C 178.214 178.214 177.801 0.413 RESID 56 (A): CA 52.943 52.943 53.903 -0.960 RESID 56 (A): H 7.750 7.750 8.339 -0.589 RESID 57 (Y): N 116.083 116.083 117.518 -1.435 RESID 57 (Y): C 174.565 174.565 174.236 0.329 RESID 57 (Y): CA 56.422 56.422 58.335 -1.913 RESID 57 (Y): H 7.611 7.611 7.644 -0.033 RESID 58 (V): N 110.965 110.965 111.175 -0.210 RESID 58 (V): C 173.647 173.647 174.755 -1.108 RESID 58 (V): CA 58.242 58.242 58.731 -0.489 RESID 58 (V): H 7.301 7.301 7.095 0.206 RESID 59 (K): N 118.586 118.586 121.168 -2.582 RESID 59 (K): C 176.160 176.160 175.580 0.580 RESID 59 (K): CA 54.041 54.041 54.773 -0.732 RESID 59 (K): H 8.515 8.515 7.812 0.703 RESID 60 (K): N 125.734 125.734 125.999 -0.265 RESID 60 (K): C 176.793 176.793 177.083 -0.290 RESID 60 (K): CA 58.617 58.617 55.555 3.062 RESID 60 (K): H 9.135 9.135 8.639 0.496 RESID 61 (L): N 125.061 125.061 124.009 1.052 RESID 61 (L): C 174.106 174.106 175.002 -0.896 RESID 61 (L): CA 54.977 54.977 56.125 -1.148 RESID 61 (L): H 8.384 8.384 8.776 -0.392 N HA C CA CB H RESID 3 (E): -0.378 ----- 1.150 -0.075 ----- 0.000 RESID 4 (T): 1.706 ----- 2.375 0.090 ----- 0.190 RESID 5 (G): -1.654 ----- 1.142 -0.725 ----- 0.057 RESID 6 (K): -4.378 ----- -0.941 -1.485 ----- -0.438 RESID 7 (E): 1.726 ----- -0.548 -2.475 ----- -0.238 RESID 8 (L): 6.543 ----- 2.704 0.021 ----- 0.975 RESID 9 (V): -2.576 ----- ----- -0.973 ----- 1.039 RESID 10 (L): 2.796 ----- 1.802 -1.040 ----- 1.191 RESID 11 (A): 1.612 ----- 1.229 0.963 ----- 0.764 RESID 12 (L): 2.174 ----- -1.734 -1.024 ----- 0.485 RESID 13 (Y): -5.760 ----- 0.059 -2.347 ----- -0.658 RESID 14 (D): -3.728 ----- 1.037 -0.755 ----- 0.212 RESID 15 (Y): -5.420 ----- -1.422 1.915 ----- 0.293 RESID 16 (Q): 10.421 ----- 2.333 -0.391 ----- -0.154 RESID 17 (E): 2.167 ----- 0.263 -0.532 ----- -0.845 RESID 18 (K): -5.129 ----- 1.436 -0.631 ----- -0.286 RESID 19 (S): 2.776 ----- ----- 0.065 ----- 0.046 RESID 21 (R): -3.637 ----- 0.934 -0.078 ----- -0.993 RESID 22 (E): 4.334 ----- -0.341 0.009 ----- 0.173 RESID 23 (V): -4.312 ----- -2.188 0.018 ----- -0.813 RESID 24 (T): -0.933 ----- 0.173 0.009 ----- -0.998 RESID 25 (M): -4.200 ----- -0.870 0.410 ----- 1.013 RESID 26 (K): 2.718 ----- -1.420 -1.377 ----- -0.006 RESID 27 (K): 0.272 ----- -0.167 0.970 ----- 0.340 RESID 28 (G): 2.869 ----- -0.456 0.050 ----- 0.084 RESID 29 (D): -0.901 ----- -0.943 0.483 ----- 0.491 RESID 30 (I): -3.480 ----- 1.449 -0.208 ----- -0.127 RESID 31 (L): 0.779 ----- -0.323 0.665 ----- 0.608 RESID 32 (T): -1.889 ----- -0.187 0.694 ----- -0.342 RESID 33 (L): 1.023 ----- -1.836 0.684 ----- 0.348 RESID 34 (L): -0.291 ----- 1.442 -0.157 ----- 0.306 RESID 35 (N): -2.264 ----- 1.687 0.439 ----- -0.096 RESID 36 (S): 5.192 ----- -0.198 -1.047 ----- 0.520 RESID 37 (T): -3.008 ----- 2.425 2.749 ----- -0.527 RESID 38 (N): 3.228 ----- 0.261 0.438 ----- 0.517 RESID 39 (K): 0.152 ----- -0.793 0.109 ----- -0.058 RESID 40 (D): -3.939 ----- 1.709 0.136 ----- -0.390 RESID 41 (W): 2.410 ----- -0.239 0.367 ----- 0.733 RESID 42 (W): 0.580 ----- -0.843 -1.578 ----- 2.236 RESID 43 (K): 0.839 ----- 0.962 -0.662 ----- -0.208 RESID 44 (V): -0.672 ----- 0.335 -1.484 ----- 0.688 RESID 45 (E): -7.314 ----- -0.540 -0.564 ----- 0.419 RESID 46 (V): -2.077 ----- -0.413 -0.811 ----- 0.052 RESID 47 (N): 0.439 ----- -0.614 -0.542 ----- 0.408 RESID 48 (D): -7.261 ----- -0.189 0.443 ----- 0.364 RESID 49 (R): 0.457 ----- 0.478 -0.106 ----- 0.321 RESID 50 (Q): -0.346 ----- 0.890 -1.400 ----- -0.225 RESID 51 (G): -1.773 ----- -3.467 0.757 ----- 0.284 RESID 52 (F): 6.512 ----- 1.395 0.127 ----- 2.369 RESID 53 (V): -6.718 ----- ----- -1.128 ----- 2.119 RESID 55 (A): -0.289 ----- -0.282 -0.306 ----- -1.323 RESID 56 (A): -5.765 ----- 0.413 -0.960 ----- -0.589 RESID 57 (Y): -1.435 ----- 0.329 -1.913 ----- -0.033 RESID 58 (V): -0.210 ----- -1.108 -0.489 ----- 0.206 RESID 59 (K): -2.582 ----- 0.580 -0.732 ----- 0.703 RESID 60 (K): -0.265 ----- -0.290 3.062 ----- 0.496 RESID 61 (L): 1.052 ----- -0.896 -1.148 ----- -0.392 DATA CS_STAT_INFO N RMS: 3.569 ppm Count: 58 Average Difference: 0.518 +/- 3.562 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.247 ppm Count: 55 Average Difference: -0.147 +/- 1.250 ppm DATA CS_STAT_INFO CA RMS: 1.059 ppm Count: 58 Average Difference: 0.250 +/- 1.038 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.740 ppm Count: 58 Average Difference: -0.201 +/- 0.718 ppm